USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 472 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 1 GLU N :NH3+ -163:sc= -0.0221 (180deg=-0.301) USER MOD Single : A 10 SER OG : rot 12:sc= -4.73! USER MOD Single : A 13 ASN : amide:sc= -0.321 X(o=-0.32,f=-0.0056) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.81! K(o=-1.8!,f=-0.95) USER MOD Single : A 28 GLN : amide:sc= 0.345 K(o=0.35,f=-1.7!) USER MOD Single : A 37 GLN : amide:sc= -0.0517 K(o=-0.052,f=-2.3!) USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.144) USER MOD Single : A 45 THR OG1 : rot -10:sc= -3.16! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -7.27! C(o=-7.3!,f=-4.2!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -1.94 K(o=-1.9,f=-4.4!) USER MOD Single : A 72 HIS : no HD1:sc= -4.96! C(o=-5!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.525 3.730 11.255 1.00 0.00 N ATOM 2 CA GLU A 1 -2.082 3.971 11.519 1.00 0.00 C ATOM 3 C GLU A 1 -1.305 4.140 10.217 1.00 0.00 C ATOM 4 O GLU A 1 -1.183 5.249 9.696 1.00 0.00 O ATOM 5 CB GLU A 1 -1.528 2.790 12.319 1.00 0.00 C ATOM 6 CG GLU A 1 -2.098 2.687 13.725 1.00 0.00 C ATOM 7 CD GLU A 1 -1.636 1.438 14.451 1.00 0.00 C ATOM 8 OE1 GLU A 1 -1.320 0.440 13.771 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.593 1.459 15.699 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.070 3.904 12.123 1.00 0.00 H new ATOM 0 H2 GLU A 1 -3.853 4.372 10.506 1.00 0.00 H new ATOM 0 H3 GLU A 1 -3.663 2.745 10.951 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.971 4.894 12.089 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.740 1.866 11.781 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.444 2.881 12.381 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.803 3.566 14.298 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.187 2.691 13.673 1.00 0.00 H new ATOM 18 N ALA A 2 -0.784 3.035 9.693 1.00 0.00 N ATOM 19 CA ALA A 2 -0.023 3.066 8.449 1.00 0.00 C ATOM 20 C ALA A 2 -0.936 3.343 7.261 1.00 0.00 C ATOM 21 O ALA A 2 -1.394 2.419 6.588 1.00 0.00 O ATOM 22 CB ALA A 2 0.720 1.753 8.253 1.00 0.00 C ATOM 0 H ALA A 2 -0.875 2.108 10.110 1.00 0.00 H new ATOM 0 HA ALA A 2 0.705 3.875 8.513 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.284 1.790 7.321 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.405 1.595 9.086 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.004 0.932 8.212 1.00 0.00 H new ATOM 28 N GLY A 3 -1.202 4.621 7.010 1.00 0.00 N ATOM 29 CA GLY A 3 -2.065 4.996 5.906 1.00 0.00 C ATOM 30 C GLY A 3 -1.939 6.468 5.544 1.00 0.00 C ATOM 31 O GLY A 3 -2.185 7.333 6.384 1.00 0.00 O ATOM 0 H GLY A 3 -0.835 5.403 7.552 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.820 4.388 5.035 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.100 4.776 6.167 1.00 0.00 H new ATOM 35 N GLU A 4 -1.555 6.756 4.296 1.00 0.00 N ATOM 36 CA GLU A 4 -1.402 8.135 3.839 1.00 0.00 C ATOM 37 C GLU A 4 0.004 8.652 4.121 1.00 0.00 C ATOM 38 O GLU A 4 0.450 9.626 3.515 1.00 0.00 O ATOM 39 CB GLU A 4 -2.439 9.041 4.508 1.00 0.00 C ATOM 40 CG GLU A 4 -3.813 8.402 4.634 1.00 0.00 C ATOM 41 CD GLU A 4 -4.926 9.320 4.169 1.00 0.00 C ATOM 42 OE1 GLU A 4 -5.089 10.405 4.765 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.635 8.954 3.209 1.00 0.00 O ATOM 0 H GLU A 4 -1.346 6.052 3.588 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.564 8.150 2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.083 9.316 5.501 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.528 9.964 3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.837 7.482 4.049 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.987 8.124 5.673 1.00 0.00 H new ATOM 50 N GLU A 5 0.701 7.993 5.041 1.00 0.00 N ATOM 51 CA GLU A 5 2.059 8.387 5.397 1.00 0.00 C ATOM 52 C GLU A 5 3.033 8.024 4.281 1.00 0.00 C ATOM 53 O GLU A 5 2.713 7.219 3.407 1.00 0.00 O ATOM 54 CB GLU A 5 2.485 7.713 6.702 1.00 0.00 C ATOM 55 CG GLU A 5 1.561 8.013 7.871 1.00 0.00 C ATOM 56 CD GLU A 5 2.302 8.108 9.190 1.00 0.00 C ATOM 57 OE1 GLU A 5 3.523 8.371 9.168 1.00 0.00 O ATOM 58 OE2 GLU A 5 1.661 7.921 10.246 1.00 0.00 O ATOM 0 H GLU A 5 0.348 7.184 5.553 1.00 0.00 H new ATOM 0 HA GLU A 5 2.075 9.468 5.537 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.525 6.635 6.548 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.495 8.036 6.955 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.037 8.951 7.684 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.803 7.233 7.940 1.00 0.00 H new ATOM 65 N CYS A 6 4.220 8.621 4.314 1.00 0.00 N ATOM 66 CA CYS A 6 5.236 8.357 3.301 1.00 0.00 C ATOM 67 C CYS A 6 4.793 8.881 1.938 1.00 0.00 C ATOM 68 O CYS A 6 3.599 9.012 1.672 1.00 0.00 O ATOM 69 CB CYS A 6 5.525 6.856 3.219 1.00 0.00 C ATOM 70 SG CYS A 6 6.303 6.328 1.658 1.00 0.00 S ATOM 0 H CYS A 6 4.502 9.290 5.030 1.00 0.00 H new ATOM 0 HA CYS A 6 6.149 8.879 3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.175 6.577 4.048 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.591 6.310 3.349 1.00 0.00 H new ATOM 75 N ASP A 7 5.763 9.181 1.079 1.00 0.00 N ATOM 76 CA ASP A 7 5.469 9.694 -0.255 1.00 0.00 C ATOM 77 C ASP A 7 6.482 9.183 -1.275 1.00 0.00 C ATOM 78 O ASP A 7 7.242 9.961 -1.852 1.00 0.00 O ATOM 79 CB ASP A 7 5.464 11.223 -0.245 1.00 0.00 C ATOM 80 CG ASP A 7 4.610 11.792 0.871 1.00 0.00 C ATOM 81 OD1 ASP A 7 5.132 11.955 1.994 1.00 0.00 O ATOM 82 OD2 ASP A 7 3.419 12.073 0.623 1.00 0.00 O ATOM 0 H ASP A 7 6.757 9.078 1.282 1.00 0.00 H new ATOM 0 HA ASP A 7 4.481 9.335 -0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.486 11.586 -0.138 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.095 11.588 -1.203 1.00 0.00 H new ATOM 87 N CYS A 8 6.485 7.872 -1.493 1.00 0.00 N ATOM 88 CA CYS A 8 7.402 7.256 -2.446 1.00 0.00 C ATOM 89 C CYS A 8 6.652 6.353 -3.427 1.00 0.00 C ATOM 90 O CYS A 8 7.256 5.756 -4.318 1.00 0.00 O ATOM 91 CB CYS A 8 8.453 6.421 -1.715 1.00 0.00 C ATOM 92 SG CYS A 8 9.739 7.370 -0.841 1.00 0.00 S ATOM 0 H CYS A 8 5.862 7.215 -1.022 1.00 0.00 H new ATOM 0 HA CYS A 8 7.888 8.061 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.946 5.780 -0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.938 5.765 -2.438 1.00 0.00 H new ATOM 97 N GLY A 9 5.340 6.240 -3.243 1.00 0.00 N ATOM 98 CA GLY A 9 4.536 5.390 -4.106 1.00 0.00 C ATOM 99 C GLY A 9 3.739 4.379 -3.306 1.00 0.00 C ATOM 100 O GLY A 9 3.851 4.337 -2.081 1.00 0.00 O ATOM 0 H GLY A 9 4.818 6.722 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.857 6.007 -4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.184 4.868 -4.810 1.00 0.00 H new ATOM 104 N SER A 10 2.923 3.568 -3.977 1.00 0.00 N ATOM 105 CA SER A 10 2.119 2.586 -3.271 1.00 0.00 C ATOM 106 C SER A 10 1.862 1.319 -4.098 1.00 0.00 C ATOM 107 O SER A 10 2.615 0.352 -3.983 1.00 0.00 O ATOM 108 CB SER A 10 0.830 3.244 -2.794 1.00 0.00 C ATOM 109 OG SER A 10 1.076 4.053 -1.660 1.00 0.00 O ATOM 0 H SER A 10 2.805 3.574 -4.990 1.00 0.00 H new ATOM 0 HA SER A 10 2.680 2.241 -2.402 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.406 3.850 -3.595 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.093 2.479 -2.549 1.00 0.00 H new ATOM 0 HG SER A 10 2.042 4.169 -1.544 1.00 0.00 H new ATOM 115 N PRO A 11 0.813 1.279 -4.938 1.00 0.00 N ATOM 116 CA PRO A 11 0.517 0.094 -5.745 1.00 0.00 C ATOM 117 C PRO A 11 1.477 -0.048 -6.916 1.00 0.00 C ATOM 118 O PRO A 11 1.324 0.610 -7.944 1.00 0.00 O ATOM 119 CB PRO A 11 -0.903 0.356 -6.229 1.00 0.00 C ATOM 120 CG PRO A 11 -0.993 1.838 -6.314 1.00 0.00 C ATOM 121 CD PRO A 11 -0.159 2.359 -5.175 1.00 0.00 C ATOM 0 HA PRO A 11 0.621 -0.835 -5.184 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.086 -0.110 -7.197 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.641 -0.049 -5.536 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.618 2.199 -7.272 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.027 2.174 -6.229 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.336 3.294 -5.435 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.765 2.555 -4.290 1.00 0.00 H new ATOM 129 N GLY A 12 2.487 -0.891 -6.737 1.00 0.00 N ATOM 130 CA GLY A 12 3.483 -1.081 -7.773 1.00 0.00 C ATOM 131 C GLY A 12 4.742 -0.324 -7.428 1.00 0.00 C ATOM 132 O GLY A 12 5.849 -0.717 -7.797 1.00 0.00 O ATOM 0 H GLY A 12 2.634 -1.446 -5.894 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.706 -2.142 -7.883 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.093 -0.736 -8.731 1.00 0.00 H new ATOM 136 N ASN A 13 4.552 0.754 -6.678 1.00 0.00 N ATOM 137 CA ASN A 13 5.647 1.588 -6.215 1.00 0.00 C ATOM 138 C ASN A 13 5.637 1.606 -4.693 1.00 0.00 C ATOM 139 O ASN A 13 5.554 2.662 -4.067 1.00 0.00 O ATOM 140 CB ASN A 13 5.513 3.010 -6.763 1.00 0.00 C ATOM 141 CG ASN A 13 5.701 3.072 -8.266 1.00 0.00 C ATOM 142 OD1 ASN A 13 4.876 3.638 -8.984 1.00 0.00 O ATOM 143 ND2 ASN A 13 6.791 2.489 -8.751 1.00 0.00 N ATOM 0 H ASN A 13 3.632 1.073 -6.375 1.00 0.00 H new ATOM 0 HA ASN A 13 6.591 1.179 -6.574 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.530 3.404 -6.506 1.00 0.00 H new ATOM 0 HB3 ASN A 13 6.250 3.653 -6.281 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.971 2.499 -9.755 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.448 2.031 -8.120 1.00 0.00 H new ATOM 150 N PRO A 14 5.717 0.413 -4.084 1.00 0.00 N ATOM 151 CA PRO A 14 5.714 0.235 -2.635 1.00 0.00 C ATOM 152 C PRO A 14 6.514 1.312 -1.919 1.00 0.00 C ATOM 153 O PRO A 14 7.744 1.279 -1.909 1.00 0.00 O ATOM 154 CB PRO A 14 6.350 -1.159 -2.452 1.00 0.00 C ATOM 155 CG PRO A 14 6.751 -1.596 -3.825 1.00 0.00 C ATOM 156 CD PRO A 14 5.827 -0.876 -4.754 1.00 0.00 C ATOM 0 HA PRO A 14 4.715 0.313 -2.207 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.212 -1.113 -1.787 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.642 -1.859 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.791 -1.343 -4.030 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.658 -2.676 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.239 -0.786 -5.759 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.863 -1.376 -4.848 1.00 0.00 H new ATOM 164 N CYS A 15 5.781 2.265 -1.333 1.00 0.00 N ATOM 165 CA CYS A 15 6.359 3.395 -0.602 1.00 0.00 C ATOM 166 C CYS A 15 7.883 3.347 -0.563 1.00 0.00 C ATOM 167 O CYS A 15 8.482 2.932 0.429 1.00 0.00 O ATOM 168 CB CYS A 15 5.792 3.451 0.820 1.00 0.00 C ATOM 169 SG CYS A 15 6.809 4.393 2.005 1.00 0.00 S ATOM 0 H CYS A 15 4.761 2.273 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 15 6.082 4.302 -1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.797 3.894 0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.675 2.433 1.191 1.00 0.00 H new ATOM 174 N CYS A 16 8.498 3.793 -1.650 1.00 0.00 N ATOM 175 CA CYS A 16 9.950 3.832 -1.752 1.00 0.00 C ATOM 176 C CYS A 16 10.534 2.454 -2.029 1.00 0.00 C ATOM 177 O CYS A 16 10.265 1.495 -1.310 1.00 0.00 O ATOM 178 CB CYS A 16 10.550 4.431 -0.478 1.00 0.00 C ATOM 179 SG CYS A 16 11.309 6.077 -0.716 1.00 0.00 S ATOM 0 H CYS A 16 8.010 4.135 -2.478 1.00 0.00 H new ATOM 0 HA CYS A 16 10.210 4.467 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.768 4.509 0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.304 3.748 -0.088 1.00 0.00 H new ATOM 184 N ASP A 17 11.328 2.370 -3.091 1.00 0.00 N ATOM 185 CA ASP A 17 11.952 1.110 -3.485 1.00 0.00 C ATOM 186 C ASP A 17 13.392 1.305 -3.974 1.00 0.00 C ATOM 187 O ASP A 17 14.183 0.359 -3.971 1.00 0.00 O ATOM 188 CB ASP A 17 11.120 0.434 -4.573 1.00 0.00 C ATOM 189 CG ASP A 17 10.966 1.300 -5.808 1.00 0.00 C ATOM 190 OD1 ASP A 17 11.999 1.711 -6.378 1.00 0.00 O ATOM 191 OD2 ASP A 17 9.813 1.568 -6.205 1.00 0.00 O ATOM 0 H ASP A 17 11.555 3.160 -3.695 1.00 0.00 H new ATOM 0 HA ASP A 17 11.990 0.474 -2.601 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.589 -0.510 -4.851 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.134 0.195 -4.176 1.00 0.00 H new ATOM 196 N ALA A 18 13.731 2.520 -4.411 1.00 0.00 N ATOM 197 CA ALA A 18 15.072 2.812 -4.905 1.00 0.00 C ATOM 198 C ALA A 18 15.222 2.398 -6.364 1.00 0.00 C ATOM 199 O ALA A 18 15.846 3.099 -7.161 1.00 0.00 O ATOM 200 CB ALA A 18 16.114 2.111 -4.047 1.00 0.00 C ATOM 0 H ALA A 18 13.093 3.315 -4.431 1.00 0.00 H new ATOM 0 HA ALA A 18 15.229 3.889 -4.842 1.00 0.00 H new ATOM 0 HB1 ALA A 18 17.110 2.338 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.031 2.458 -3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.949 1.034 -4.081 1.00 0.00 H new ATOM 206 N ALA A 19 14.647 1.253 -6.701 1.00 0.00 N ATOM 207 CA ALA A 19 14.708 0.727 -8.054 1.00 0.00 C ATOM 208 C ALA A 19 13.776 -0.470 -8.210 1.00 0.00 C ATOM 209 O ALA A 19 13.202 -0.688 -9.277 1.00 0.00 O ATOM 210 CB ALA A 19 16.136 0.341 -8.396 1.00 0.00 C ATOM 0 H ALA A 19 14.128 0.666 -6.048 1.00 0.00 H new ATOM 0 HA ALA A 19 14.379 1.503 -8.745 1.00 0.00 H new ATOM 0 HB1 ALA A 19 16.173 -0.052 -9.412 1.00 0.00 H new ATOM 0 HB2 ALA A 19 16.778 1.219 -8.323 1.00 0.00 H new ATOM 0 HB3 ALA A 19 16.484 -0.421 -7.699 1.00 0.00 H new ATOM 216 N THR A 20 13.625 -1.241 -7.134 1.00 0.00 N ATOM 217 CA THR A 20 12.758 -2.412 -7.146 1.00 0.00 C ATOM 218 C THR A 20 12.080 -2.579 -5.793 1.00 0.00 C ATOM 219 O THR A 20 12.756 -2.709 -4.774 1.00 0.00 O ATOM 220 CB THR A 20 13.561 -3.667 -7.492 1.00 0.00 C ATOM 221 OG1 THR A 20 12.726 -4.652 -8.074 1.00 0.00 O ATOM 222 CG2 THR A 20 14.245 -4.293 -6.295 1.00 0.00 C ATOM 0 H THR A 20 14.093 -1.073 -6.244 1.00 0.00 H new ATOM 0 HA THR A 20 11.992 -2.268 -7.908 1.00 0.00 H new ATOM 0 HB THR A 20 14.327 -3.334 -8.192 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.258 -5.446 -8.290 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.796 -5.178 -6.613 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.936 -3.574 -5.854 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.496 -4.578 -5.556 1.00 0.00 H new ATOM 230 N CYS A 21 10.745 -2.561 -5.805 1.00 0.00 N ATOM 231 CA CYS A 21 9.931 -2.696 -4.593 1.00 0.00 C ATOM 232 C CYS A 21 10.747 -3.181 -3.393 1.00 0.00 C ATOM 233 O CYS A 21 10.711 -4.356 -3.035 1.00 0.00 O ATOM 234 CB CYS A 21 8.760 -3.649 -4.856 1.00 0.00 C ATOM 235 SG CYS A 21 7.656 -3.111 -6.207 1.00 0.00 S ATOM 0 H CYS A 21 10.196 -2.452 -6.658 1.00 0.00 H new ATOM 0 HA CYS A 21 9.551 -1.705 -4.343 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.155 -4.637 -5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.176 -3.752 -3.942 1.00 0.00 H new ATOM 240 N LYS A 22 11.484 -2.259 -2.779 1.00 0.00 N ATOM 241 CA LYS A 22 12.313 -2.578 -1.621 1.00 0.00 C ATOM 242 C LYS A 22 12.862 -1.306 -0.985 1.00 0.00 C ATOM 243 O LYS A 22 13.608 -0.558 -1.616 1.00 0.00 O ATOM 244 CB LYS A 22 13.463 -3.501 -2.028 1.00 0.00 C ATOM 245 CG LYS A 22 14.671 -2.761 -2.579 1.00 0.00 C ATOM 246 CD LYS A 22 15.734 -3.726 -3.080 1.00 0.00 C ATOM 247 CE LYS A 22 17.067 -3.027 -3.292 1.00 0.00 C ATOM 248 NZ LYS A 22 17.001 -2.026 -4.392 1.00 0.00 N ATOM 0 H LYS A 22 11.524 -1.281 -3.066 1.00 0.00 H new ATOM 0 HA LYS A 22 11.692 -3.092 -0.887 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.771 -4.088 -1.163 1.00 0.00 H new ATOM 0 HB3 LYS A 22 13.105 -4.205 -2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 22 14.358 -2.107 -3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 22 15.094 -2.123 -1.803 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.858 -4.537 -2.362 1.00 0.00 H new ATOM 0 HD3 LYS A 22 15.405 -4.176 -4.017 1.00 0.00 H new ATOM 0 HE2 LYS A 22 17.368 -2.532 -2.369 1.00 0.00 H new ATOM 0 HE3 LYS A 22 17.833 -3.768 -3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.930 -1.572 -4.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.739 -2.502 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.288 -1.304 -4.162 1.00 0.00 H new ATOM 262 N LEU A 23 12.483 -1.060 0.265 1.00 0.00 N ATOM 263 CA LEU A 23 12.933 0.128 0.978 1.00 0.00 C ATOM 264 C LEU A 23 13.591 -0.239 2.305 1.00 0.00 C ATOM 265 O LEU A 23 13.447 -1.360 2.792 1.00 0.00 O ATOM 266 CB LEU A 23 11.755 1.072 1.224 1.00 0.00 C ATOM 267 CG LEU A 23 10.449 0.392 1.643 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.504 1.403 2.269 1.00 0.00 C ATOM 269 CD2 LEU A 23 9.791 -0.287 0.451 1.00 0.00 C ATOM 0 H LEU A 23 11.866 -1.668 0.804 1.00 0.00 H new ATOM 0 HA LEU A 23 13.675 0.631 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.038 1.786 1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.572 1.643 0.314 1.00 0.00 H new ATOM 0 HG LEU A 23 10.681 -0.372 2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.580 0.905 2.562 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.973 1.843 3.149 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.280 2.188 1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.864 -0.764 0.770 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.571 0.456 -0.315 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.465 -1.040 0.043 1.00 0.00 H new ATOM 281 N ARG A 24 14.313 0.716 2.884 1.00 0.00 N ATOM 282 CA ARG A 24 14.993 0.497 4.156 1.00 0.00 C ATOM 283 C ARG A 24 14.002 0.521 5.314 1.00 0.00 C ATOM 284 O ARG A 24 14.331 0.134 6.436 1.00 0.00 O ATOM 285 CB ARG A 24 16.075 1.557 4.371 1.00 0.00 C ATOM 286 CG ARG A 24 16.856 1.894 3.112 1.00 0.00 C ATOM 287 CD ARG A 24 18.352 1.948 3.381 1.00 0.00 C ATOM 288 NE ARG A 24 18.999 3.043 2.664 1.00 0.00 N ATOM 289 CZ ARG A 24 19.059 4.289 3.122 1.00 0.00 C ATOM 290 NH1 ARG A 24 18.514 4.595 4.291 1.00 0.00 N ATOM 291 NH2 ARG A 24 19.665 5.230 2.411 1.00 0.00 N ATOM 0 H ARG A 24 14.442 1.649 2.492 1.00 0.00 H new ATOM 0 HA ARG A 24 15.461 -0.487 4.124 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.611 2.466 4.754 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.768 1.206 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.650 1.148 2.344 1.00 0.00 H new ATOM 0 HG3 ARG A 24 16.521 2.855 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.524 2.064 4.451 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.807 1.003 3.086 1.00 0.00 H new ATOM 0 HE ARG A 24 19.429 2.840 1.761 1.00 0.00 H new ATOM 0 HH11 ARG A 24 18.048 3.873 4.841 1.00 0.00 H new ATOM 0 HH12 ARG A 24 18.561 5.552 4.641 1.00 0.00 H new ATOM 0 HH21 ARG A 24 20.086 4.998 1.511 1.00 0.00 H new ATOM 0 HH22 ARG A 24 19.710 6.186 2.764 1.00 0.00 H new ATOM 305 N GLN A 25 12.787 0.972 5.032 1.00 0.00 N ATOM 306 CA GLN A 25 11.741 1.043 6.044 1.00 0.00 C ATOM 307 C GLN A 25 10.691 -0.041 5.806 1.00 0.00 C ATOM 308 O GLN A 25 10.953 -1.223 6.029 1.00 0.00 O ATOM 309 CB GLN A 25 11.099 2.434 6.050 1.00 0.00 C ATOM 310 CG GLN A 25 11.914 3.477 6.797 1.00 0.00 C ATOM 311 CD GLN A 25 12.340 3.008 8.174 1.00 0.00 C ATOM 312 OE1 GLN A 25 11.686 3.305 9.174 1.00 0.00 O ATOM 313 NE2 GLN A 25 13.443 2.271 8.234 1.00 0.00 N ATOM 0 H GLN A 25 12.501 1.295 4.108 1.00 0.00 H new ATOM 0 HA GLN A 25 12.190 0.870 7.022 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.958 2.764 5.021 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.109 2.366 6.502 1.00 0.00 H new ATOM 0 HG2 GLN A 25 12.799 3.728 6.213 1.00 0.00 H new ATOM 0 HG3 GLN A 25 11.327 4.390 6.894 1.00 0.00 H new ATOM 0 HE21 GLN A 25 13.955 2.048 7.380 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.779 1.928 9.134 1.00 0.00 H new ATOM 322 N GLY A 26 9.507 0.356 5.351 1.00 0.00 N ATOM 323 CA GLY A 26 8.457 -0.610 5.094 1.00 0.00 C ATOM 324 C GLY A 26 7.280 -0.016 4.345 1.00 0.00 C ATOM 325 O GLY A 26 6.417 0.628 4.941 1.00 0.00 O ATOM 0 H GLY A 26 9.257 1.326 5.157 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.867 -1.440 4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.108 -1.021 6.041 1.00 0.00 H new ATOM 329 N ALA A 27 7.243 -0.237 3.034 1.00 0.00 N ATOM 330 CA ALA A 27 6.168 0.274 2.198 1.00 0.00 C ATOM 331 C ALA A 27 4.933 -0.622 2.271 1.00 0.00 C ATOM 332 O ALA A 27 4.007 -0.479 1.473 1.00 0.00 O ATOM 333 CB ALA A 27 6.640 0.400 0.756 1.00 0.00 C ATOM 0 H ALA A 27 7.951 -0.770 2.528 1.00 0.00 H new ATOM 0 HA ALA A 27 5.891 1.260 2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.827 0.783 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.486 1.086 0.709 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.945 -0.579 0.386 1.00 0.00 H new ATOM 339 N GLN A 28 4.926 -1.548 3.226 1.00 0.00 N ATOM 340 CA GLN A 28 3.803 -2.465 3.388 1.00 0.00 C ATOM 341 C GLN A 28 2.522 -1.716 3.704 1.00 0.00 C ATOM 342 O GLN A 28 2.281 -1.334 4.849 1.00 0.00 O ATOM 343 CB GLN A 28 4.079 -3.465 4.501 1.00 0.00 C ATOM 344 CG GLN A 28 5.535 -3.845 4.626 1.00 0.00 C ATOM 345 CD GLN A 28 6.172 -3.320 5.898 1.00 0.00 C ATOM 346 OE1 GLN A 28 5.650 -2.406 6.536 1.00 0.00 O ATOM 347 NE2 GLN A 28 7.308 -3.897 6.273 1.00 0.00 N ATOM 0 H GLN A 28 5.683 -1.683 3.897 1.00 0.00 H new ATOM 0 HA GLN A 28 3.681 -2.995 2.443 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.739 -3.045 5.448 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.491 -4.366 4.323 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.626 -4.931 4.601 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.082 -3.459 3.765 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.705 -4.652 5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.783 -3.585 7.120 1.00 0.00 H new ATOM 356 N CYS A 29 1.708 -1.501 2.687 1.00 0.00 N ATOM 357 CA CYS A 29 0.456 -0.786 2.872 1.00 0.00 C ATOM 358 C CYS A 29 0.760 0.596 3.419 1.00 0.00 C ATOM 359 O CYS A 29 0.065 1.105 4.299 1.00 0.00 O ATOM 360 CB CYS A 29 -0.461 -1.542 3.835 1.00 0.00 C ATOM 361 SG CYS A 29 -1.021 -3.160 3.214 1.00 0.00 S ATOM 0 H CYS A 29 1.888 -1.808 1.731 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.057 -0.703 1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.064 -1.689 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.334 -0.925 4.048 1.00 0.00 H new ATOM 366 N ALA A 30 1.822 1.184 2.890 1.00 0.00 N ATOM 367 CA ALA A 30 2.260 2.512 3.320 1.00 0.00 C ATOM 368 C ALA A 30 1.256 3.566 2.872 1.00 0.00 C ATOM 369 O ALA A 30 0.050 3.333 2.953 1.00 0.00 O ATOM 370 CB ALA A 30 3.648 2.809 2.775 1.00 0.00 C ATOM 0 H ALA A 30 2.400 0.766 2.161 1.00 0.00 H new ATOM 0 HA ALA A 30 2.313 2.535 4.408 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.963 3.800 3.102 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.352 2.064 3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.626 2.776 1.686 1.00 0.00 H new ATOM 376 N GLU A 31 1.735 4.710 2.361 1.00 0.00 N ATOM 377 CA GLU A 31 0.823 5.742 1.868 1.00 0.00 C ATOM 378 C GLU A 31 -0.293 5.044 1.111 1.00 0.00 C ATOM 379 O GLU A 31 -1.447 5.471 1.105 1.00 0.00 O ATOM 380 CB GLU A 31 1.557 6.720 0.946 1.00 0.00 C ATOM 381 CG GLU A 31 0.847 8.054 0.784 1.00 0.00 C ATOM 382 CD GLU A 31 0.653 8.438 -0.670 1.00 0.00 C ATOM 383 OE1 GLU A 31 1.604 8.979 -1.273 1.00 0.00 O ATOM 384 OE2 GLU A 31 -0.450 8.198 -1.205 1.00 0.00 O ATOM 0 H GLU A 31 2.726 4.937 2.281 1.00 0.00 H new ATOM 0 HA GLU A 31 0.421 6.317 2.702 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.558 6.896 1.340 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.677 6.261 -0.035 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.124 8.007 1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.422 8.831 1.288 1.00 0.00 H new ATOM 391 N GLY A 32 0.095 3.927 0.512 1.00 0.00 N ATOM 392 CA GLY A 32 -0.811 3.084 -0.222 1.00 0.00 C ATOM 393 C GLY A 32 -0.325 1.654 -0.182 1.00 0.00 C ATOM 394 O GLY A 32 0.303 1.241 0.792 1.00 0.00 O ATOM 0 H GLY A 32 1.056 3.586 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.811 3.150 0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.883 3.425 -1.255 1.00 0.00 H new ATOM 398 N LEU A 33 -0.614 0.886 -1.216 1.00 0.00 N ATOM 399 CA LEU A 33 -0.191 -0.509 -1.242 1.00 0.00 C ATOM 400 C LEU A 33 1.308 -0.670 -1.555 1.00 0.00 C ATOM 401 O LEU A 33 2.030 0.310 -1.736 1.00 0.00 O ATOM 402 CB LEU A 33 -1.035 -1.287 -2.252 1.00 0.00 C ATOM 403 CG LEU A 33 -1.447 -2.699 -1.830 1.00 0.00 C ATOM 404 CD1 LEU A 33 -0.600 -3.721 -2.557 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.339 -2.886 -0.321 1.00 0.00 C ATOM 0 H LEU A 33 -1.132 1.194 -2.039 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.346 -0.915 -0.242 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.938 -0.713 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.478 -1.356 -3.186 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.493 -2.844 -2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.898 -4.724 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.741 -3.612 -3.632 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.450 -3.564 -2.311 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.639 -3.900 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.309 -2.719 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.992 -2.172 0.182 1.00 0.00 H new ATOM 417 N CYS A 34 1.753 -1.933 -1.601 1.00 0.00 N ATOM 418 CA CYS A 34 3.154 -2.289 -1.878 1.00 0.00 C ATOM 419 C CYS A 34 3.214 -3.410 -2.909 1.00 0.00 C ATOM 420 O CYS A 34 2.179 -3.945 -3.305 1.00 0.00 O ATOM 421 CB CYS A 34 3.860 -2.698 -0.570 1.00 0.00 C ATOM 422 SG CYS A 34 5.028 -4.103 -0.681 1.00 0.00 S ATOM 0 H CYS A 34 1.150 -2.741 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 34 3.673 -1.423 -2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.402 -1.832 -0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.096 -2.946 0.167 1.00 0.00 H new ATOM 427 N CYS A 35 4.414 -3.760 -3.365 1.00 0.00 N ATOM 428 CA CYS A 35 4.534 -4.804 -4.363 1.00 0.00 C ATOM 429 C CYS A 35 5.564 -5.873 -4.014 1.00 0.00 C ATOM 430 O CYS A 35 5.522 -6.969 -4.572 1.00 0.00 O ATOM 431 CB CYS A 35 4.836 -4.184 -5.742 1.00 0.00 C ATOM 432 SG CYS A 35 6.420 -4.695 -6.507 1.00 0.00 S ATOM 0 H CYS A 35 5.295 -3.344 -3.064 1.00 0.00 H new ATOM 0 HA CYS A 35 3.573 -5.318 -4.391 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.024 -4.442 -6.422 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.835 -3.099 -5.641 1.00 0.00 H new ATOM 437 N ASP A 36 6.497 -5.573 -3.129 1.00 0.00 N ATOM 438 CA ASP A 36 7.512 -6.568 -2.798 1.00 0.00 C ATOM 439 C ASP A 36 8.102 -6.404 -1.393 1.00 0.00 C ATOM 440 O ASP A 36 7.376 -6.104 -0.446 1.00 0.00 O ATOM 441 CB ASP A 36 8.613 -6.544 -3.860 1.00 0.00 C ATOM 442 CG ASP A 36 9.223 -7.913 -4.090 1.00 0.00 C ATOM 443 OD1 ASP A 36 9.212 -8.734 -3.149 1.00 0.00 O ATOM 444 OD2 ASP A 36 9.711 -8.165 -5.213 1.00 0.00 O ATOM 0 H ASP A 36 6.578 -4.682 -2.639 1.00 0.00 H new ATOM 0 HA ASP A 36 7.018 -7.540 -2.793 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.202 -6.170 -4.798 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.394 -5.848 -3.554 1.00 0.00 H new ATOM 449 N GLN A 37 9.422 -6.647 -1.279 1.00 0.00 N ATOM 450 CA GLN A 37 10.155 -6.578 -0.009 1.00 0.00 C ATOM 451 C GLN A 37 9.308 -6.022 1.126 1.00 0.00 C ATOM 452 O GLN A 37 9.096 -6.699 2.132 1.00 0.00 O ATOM 453 CB GLN A 37 11.413 -5.727 -0.179 1.00 0.00 C ATOM 454 CG GLN A 37 12.553 -6.458 -0.870 1.00 0.00 C ATOM 455 CD GLN A 37 13.704 -6.765 0.069 1.00 0.00 C ATOM 456 OE1 GLN A 37 14.668 -6.005 0.156 1.00 0.00 O ATOM 457 NE2 GLN A 37 13.609 -7.885 0.776 1.00 0.00 N ATOM 0 H GLN A 37 10.010 -6.898 -2.074 1.00 0.00 H new ATOM 0 HA GLN A 37 10.427 -7.599 0.260 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.163 -4.835 -0.753 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.749 -5.391 0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.178 -7.389 -1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.918 -5.853 -1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.791 -8.486 0.672 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.354 -8.144 1.423 1.00 0.00 H new ATOM 466 N CYS A 38 8.832 -4.793 0.962 1.00 0.00 N ATOM 467 CA CYS A 38 8.005 -4.151 1.979 1.00 0.00 C ATOM 468 C CYS A 38 7.181 -5.180 2.749 1.00 0.00 C ATOM 469 O CYS A 38 7.435 -5.419 3.928 1.00 0.00 O ATOM 470 CB CYS A 38 7.071 -3.111 1.345 1.00 0.00 C ATOM 471 SG CYS A 38 6.869 -3.280 -0.457 1.00 0.00 S ATOM 0 H CYS A 38 9.004 -4.221 0.135 1.00 0.00 H new ATOM 0 HA CYS A 38 8.675 -3.648 2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.091 -3.185 1.817 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.455 -2.115 1.563 1.00 0.00 H new ATOM 476 N ARG A 39 6.193 -5.764 2.063 1.00 0.00 N ATOM 477 CA ARG A 39 5.286 -6.762 2.643 1.00 0.00 C ATOM 478 C ARG A 39 3.926 -6.118 2.893 1.00 0.00 C ATOM 479 O ARG A 39 3.616 -5.089 2.294 1.00 0.00 O ATOM 480 CB ARG A 39 5.845 -7.374 3.933 1.00 0.00 C ATOM 481 CG ARG A 39 5.350 -8.787 4.197 1.00 0.00 C ATOM 482 CD ARG A 39 5.066 -9.012 5.673 1.00 0.00 C ATOM 483 NE ARG A 39 5.523 -10.324 6.123 1.00 0.00 N ATOM 484 CZ ARG A 39 6.783 -10.739 6.027 1.00 0.00 C ATOM 485 NH1 ARG A 39 7.707 -9.944 5.505 1.00 0.00 N ATOM 486 NH2 ARG A 39 7.119 -11.948 6.455 1.00 0.00 N ATOM 0 H ARG A 39 5.998 -5.557 1.083 1.00 0.00 H new ATOM 0 HA ARG A 39 5.180 -7.581 1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.934 -7.383 3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.572 -6.738 4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.444 -8.970 3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.096 -9.505 3.856 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.558 -8.236 6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.995 -8.919 5.855 1.00 0.00 H new ATOM 0 HE ARG A 39 4.837 -10.958 6.534 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.452 -9.013 5.176 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.673 -10.264 5.432 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.411 -12.561 6.859 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.086 -12.265 6.381 1.00 0.00 H new ATOM 500 N PHE A 40 3.100 -6.712 3.757 1.00 0.00 N ATOM 501 CA PHE A 40 1.774 -6.148 4.022 1.00 0.00 C ATOM 502 C PHE A 40 1.192 -6.619 5.348 1.00 0.00 C ATOM 503 O PHE A 40 1.479 -7.720 5.818 1.00 0.00 O ATOM 504 CB PHE A 40 0.835 -6.491 2.869 1.00 0.00 C ATOM 505 CG PHE A 40 1.511 -6.346 1.543 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.270 -7.380 1.019 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.435 -5.157 0.843 1.00 0.00 C ATOM 508 CE1 PHE A 40 2.935 -7.228 -0.174 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.091 -5.005 -0.353 1.00 0.00 C ATOM 510 CZ PHE A 40 2.844 -6.039 -0.863 1.00 0.00 C ATOM 0 H PHE A 40 3.318 -7.564 4.275 1.00 0.00 H new ATOM 0 HA PHE A 40 1.883 -5.066 4.099 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.476 -7.514 2.984 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -0.039 -5.840 2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.340 -8.316 1.554 1.00 0.00 H new ATOM 0 HD2 PHE A 40 0.853 -4.339 1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.528 -8.039 -0.570 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.017 -4.074 -0.895 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.363 -5.918 -1.802 1.00 0.00 H new ATOM 520 N MET A 41 0.374 -5.756 5.943 1.00 0.00 N ATOM 521 CA MET A 41 -0.263 -6.037 7.220 1.00 0.00 C ATOM 522 C MET A 41 -1.049 -7.346 7.182 1.00 0.00 C ATOM 523 O MET A 41 -0.498 -8.412 7.453 1.00 0.00 O ATOM 524 CB MET A 41 -1.191 -4.882 7.604 1.00 0.00 C ATOM 525 CG MET A 41 -0.574 -3.907 8.594 1.00 0.00 C ATOM 526 SD MET A 41 -0.910 -4.352 10.308 1.00 0.00 S ATOM 527 CE MET A 41 0.221 -3.263 11.169 1.00 0.00 C ATOM 0 H MET A 41 0.136 -4.844 5.552 1.00 0.00 H new ATOM 0 HA MET A 41 0.522 -6.141 7.969 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.474 -4.340 6.702 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.107 -5.290 8.032 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.504 -3.869 8.437 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.959 -2.906 8.400 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.131 -3.421 12.244 1.00 0.00 H new ATOM 0 HE2 MET A 41 1.243 -3.478 10.855 1.00 0.00 H new ATOM 0 HE3 MET A 41 -0.021 -2.227 10.933 1.00 0.00 H new ATOM 537 N LYS A 42 -2.340 -7.241 6.852 1.00 0.00 N ATOM 538 CA LYS A 42 -3.240 -8.390 6.780 1.00 0.00 C ATOM 539 C LYS A 42 -4.619 -7.994 7.288 1.00 0.00 C ATOM 540 O LYS A 42 -5.624 -8.631 6.971 1.00 0.00 O ATOM 541 CB LYS A 42 -2.709 -9.573 7.595 1.00 0.00 C ATOM 542 CG LYS A 42 -3.727 -10.685 7.788 1.00 0.00 C ATOM 543 CD LYS A 42 -4.091 -11.341 6.466 1.00 0.00 C ATOM 544 CE LYS A 42 -3.300 -12.620 6.243 1.00 0.00 C ATOM 545 NZ LYS A 42 -2.013 -12.363 5.540 1.00 0.00 N ATOM 0 H LYS A 42 -2.789 -6.353 6.627 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.304 -8.702 5.738 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.829 -9.980 7.098 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.386 -9.214 8.572 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.324 -11.435 8.469 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.625 -10.281 8.255 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.158 -11.564 6.451 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -3.899 -10.646 5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.100 -13.095 7.203 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.899 -13.320 5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.815 -13.143 4.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.079 -11.471 5.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.244 -12.295 6.237 1.00 0.00 H new ATOM 559 N GLU A 43 -4.647 -6.926 8.072 1.00 0.00 N ATOM 560 CA GLU A 43 -5.887 -6.406 8.633 1.00 0.00 C ATOM 561 C GLU A 43 -6.110 -4.973 8.167 1.00 0.00 C ATOM 562 O GLU A 43 -5.221 -4.133 8.298 1.00 0.00 O ATOM 563 CB GLU A 43 -5.847 -6.462 10.161 1.00 0.00 C ATOM 564 CG GLU A 43 -7.083 -5.874 10.823 1.00 0.00 C ATOM 565 CD GLU A 43 -6.757 -4.702 11.728 1.00 0.00 C ATOM 566 OE1 GLU A 43 -5.923 -3.861 11.333 1.00 0.00 O ATOM 567 OE2 GLU A 43 -7.335 -4.626 12.832 1.00 0.00 O ATOM 0 H GLU A 43 -3.816 -6.397 8.337 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.714 -7.025 8.285 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.735 -7.500 10.476 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.966 -5.925 10.513 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.784 -5.550 10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.583 -6.649 11.404 1.00 0.00 H new ATOM 574 N GLY A 44 -7.297 -4.720 7.611 1.00 0.00 N ATOM 575 CA GLY A 44 -7.653 -3.402 7.102 1.00 0.00 C ATOM 576 C GLY A 44 -6.674 -2.311 7.455 1.00 0.00 C ATOM 577 O GLY A 44 -6.938 -1.490 8.333 1.00 0.00 O ATOM 0 H GLY A 44 -8.031 -5.420 7.503 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.741 -3.457 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.635 -3.130 7.488 1.00 0.00 H new ATOM 581 N THR A 45 -5.546 -2.291 6.759 1.00 0.00 N ATOM 582 CA THR A 45 -4.540 -1.276 7.001 1.00 0.00 C ATOM 583 C THR A 45 -4.724 -0.109 6.040 1.00 0.00 C ATOM 584 O THR A 45 -5.285 0.923 6.402 1.00 0.00 O ATOM 585 CB THR A 45 -3.146 -1.880 6.883 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.077 -3.111 7.582 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.066 -0.980 7.428 1.00 0.00 C ATOM 0 H THR A 45 -5.309 -2.962 6.028 1.00 0.00 H new ATOM 0 HA THR A 45 -4.656 -0.893 8.015 1.00 0.00 H new ATOM 0 HB THR A 45 -2.974 -2.023 5.816 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.889 -3.229 8.117 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.097 -1.466 7.315 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.066 -0.038 6.879 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.254 -0.785 8.484 1.00 0.00 H new ATOM 595 N ILE A 46 -4.272 -0.292 4.812 1.00 0.00 N ATOM 596 CA ILE A 46 -4.404 0.728 3.778 1.00 0.00 C ATOM 597 C ILE A 46 -3.900 0.200 2.432 1.00 0.00 C ATOM 598 O ILE A 46 -2.700 0.188 2.156 1.00 0.00 O ATOM 599 CB ILE A 46 -3.688 2.054 4.178 1.00 0.00 C ATOM 600 CG1 ILE A 46 -4.732 3.139 4.458 1.00 0.00 C ATOM 601 CG2 ILE A 46 -2.709 2.534 3.110 1.00 0.00 C ATOM 602 CD1 ILE A 46 -4.956 3.405 5.930 1.00 0.00 C ATOM 0 H ILE A 46 -3.806 -1.144 4.501 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.464 0.962 3.674 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.107 1.853 5.078 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.419 4.064 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -5.678 2.846 4.003 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.238 3.460 3.438 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -1.944 1.774 2.950 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.245 2.710 2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -5.708 4.185 6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.300 2.492 6.416 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.021 3.730 6.387 1.00 0.00 H new ATOM 614 N CYS A 47 -4.839 -0.248 1.608 1.00 0.00 N ATOM 615 CA CYS A 47 -4.524 -0.791 0.293 1.00 0.00 C ATOM 616 C CYS A 47 -4.604 0.274 -0.791 1.00 0.00 C ATOM 617 O CYS A 47 -4.510 -0.044 -1.976 1.00 0.00 O ATOM 618 CB CYS A 47 -5.478 -1.922 -0.045 1.00 0.00 C ATOM 619 SG CYS A 47 -4.741 -3.158 -1.140 1.00 0.00 S ATOM 0 H CYS A 47 -5.834 -0.245 1.831 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.501 -1.164 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -5.801 -2.406 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.369 -1.510 -0.518 1.00 0.00 H new ATOM 624 N ARG A 48 -4.792 1.527 -0.370 1.00 0.00 N ATOM 625 CA ARG A 48 -4.907 2.669 -1.287 1.00 0.00 C ATOM 626 C ARG A 48 -4.585 2.293 -2.730 1.00 0.00 C ATOM 627 O ARG A 48 -3.419 2.204 -3.116 1.00 0.00 O ATOM 628 CB ARG A 48 -3.990 3.806 -0.837 1.00 0.00 C ATOM 629 CG ARG A 48 -4.107 4.134 0.643 1.00 0.00 C ATOM 630 CD ARG A 48 -4.553 5.571 0.860 1.00 0.00 C ATOM 631 NE ARG A 48 -3.692 6.522 0.164 1.00 0.00 N ATOM 632 CZ ARG A 48 -3.949 7.823 0.079 1.00 0.00 C ATOM 633 NH1 ARG A 48 -5.038 8.324 0.646 1.00 0.00 N ATOM 634 NH2 ARG A 48 -3.117 8.624 -0.573 1.00 0.00 N ATOM 0 H ARG A 48 -4.869 1.781 0.615 1.00 0.00 H new ATOM 0 HA ARG A 48 -5.946 2.996 -1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -2.957 3.539 -1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.221 4.699 -1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -4.820 3.456 1.112 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.145 3.973 1.130 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.579 5.689 0.512 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.551 5.794 1.927 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.846 6.168 -0.282 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.680 7.711 1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -5.234 9.323 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.278 8.242 -1.010 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -3.316 9.622 -0.637 1.00 0.00 H new ATOM 648 N ARG A 49 -5.633 2.069 -3.520 1.00 0.00 N ATOM 649 CA ARG A 49 -5.469 1.695 -4.920 1.00 0.00 C ATOM 650 C ARG A 49 -6.683 2.111 -5.745 1.00 0.00 C ATOM 651 O ARG A 49 -6.915 1.583 -6.833 1.00 0.00 O ATOM 652 CB ARG A 49 -5.255 0.185 -5.041 1.00 0.00 C ATOM 653 CG ARG A 49 -3.938 -0.194 -5.696 1.00 0.00 C ATOM 654 CD ARG A 49 -4.142 -1.203 -6.814 1.00 0.00 C ATOM 655 NE ARG A 49 -4.284 -0.556 -8.116 1.00 0.00 N ATOM 656 CZ ARG A 49 -3.983 -1.147 -9.268 1.00 0.00 C ATOM 657 NH1 ARG A 49 -3.527 -2.392 -9.277 1.00 0.00 N ATOM 658 NH2 ARG A 49 -4.139 -0.494 -10.411 1.00 0.00 N ATOM 0 H ARG A 49 -6.603 2.140 -3.213 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.594 2.217 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.298 -0.260 -4.047 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -6.074 -0.244 -5.618 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -3.458 0.700 -6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -3.265 -0.611 -4.947 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -3.296 -1.890 -6.841 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -5.031 -1.799 -6.607 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.633 0.402 -8.143 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.407 -2.897 -8.399 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.296 -2.844 -10.162 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.490 0.464 -10.407 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -3.908 -0.949 -11.294 1.00 0.00 H new ATOM 672 N ALA A 50 -7.455 3.059 -5.224 1.00 0.00 N ATOM 673 CA ALA A 50 -8.643 3.540 -5.918 1.00 0.00 C ATOM 674 C ALA A 50 -8.280 4.590 -6.962 1.00 0.00 C ATOM 675 O ALA A 50 -7.113 4.741 -7.324 1.00 0.00 O ATOM 676 CB ALA A 50 -9.644 4.106 -4.922 1.00 0.00 C ATOM 0 H ALA A 50 -7.279 3.508 -4.325 1.00 0.00 H new ATOM 0 HA ALA A 50 -9.100 2.695 -6.434 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -10.526 4.461 -5.455 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -9.935 3.328 -4.217 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.189 4.935 -4.380 1.00 0.00 H new ATOM 682 N ARG A 51 -9.286 5.313 -7.443 1.00 0.00 N ATOM 683 CA ARG A 51 -9.068 6.350 -8.445 1.00 0.00 C ATOM 684 C ARG A 51 -9.895 7.596 -8.127 1.00 0.00 C ATOM 685 O ARG A 51 -9.501 8.409 -7.291 1.00 0.00 O ATOM 686 CB ARG A 51 -9.411 5.823 -9.841 1.00 0.00 C ATOM 687 CG ARG A 51 -10.490 4.752 -9.839 1.00 0.00 C ATOM 688 CD ARG A 51 -10.715 4.187 -11.233 1.00 0.00 C ATOM 689 NE ARG A 51 -11.648 3.064 -11.225 1.00 0.00 N ATOM 690 CZ ARG A 51 -11.734 2.172 -12.207 1.00 0.00 C ATOM 691 NH1 ARG A 51 -10.945 2.272 -13.268 1.00 0.00 N ATOM 692 NH2 ARG A 51 -12.609 1.178 -12.129 1.00 0.00 N ATOM 0 H ARG A 51 -10.258 5.200 -7.156 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.014 6.627 -8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -9.738 6.655 -10.464 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -8.509 5.417 -10.299 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -10.205 3.948 -9.161 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -11.422 5.173 -9.461 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -11.099 4.972 -11.885 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.762 3.863 -11.651 1.00 0.00 H new ATOM 0 HE ARG A 51 -12.268 2.958 -10.422 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -10.270 3.034 -13.332 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -11.013 1.587 -14.020 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -13.218 1.097 -11.314 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -12.673 0.495 -12.884 1.00 0.00 H new ATOM 706 N GLY A 52 -11.042 7.739 -8.792 1.00 0.00 N ATOM 707 CA GLY A 52 -11.902 8.888 -8.560 1.00 0.00 C ATOM 708 C GLY A 52 -11.123 10.143 -8.219 1.00 0.00 C ATOM 709 O GLY A 52 -10.245 10.563 -8.972 1.00 0.00 O ATOM 0 H GLY A 52 -11.390 7.079 -9.487 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.505 9.070 -9.449 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -12.592 8.662 -7.747 1.00 0.00 H new ATOM 713 N ASP A 53 -11.445 10.741 -7.076 1.00 0.00 N ATOM 714 CA ASP A 53 -10.770 11.954 -6.629 1.00 0.00 C ATOM 715 C ASP A 53 -10.205 11.768 -5.225 1.00 0.00 C ATOM 716 O ASP A 53 -10.071 12.726 -4.464 1.00 0.00 O ATOM 717 CB ASP A 53 -11.738 13.139 -6.650 1.00 0.00 C ATOM 718 CG ASP A 53 -11.482 14.073 -7.816 1.00 0.00 C ATOM 719 OD1 ASP A 53 -11.848 13.715 -8.955 1.00 0.00 O ATOM 720 OD2 ASP A 53 -10.916 15.163 -7.590 1.00 0.00 O ATOM 0 H ASP A 53 -12.170 10.405 -6.442 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.945 12.158 -7.312 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.761 12.768 -6.703 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -11.648 13.694 -5.716 1.00 0.00 H new ATOM 725 N ASP A 54 -9.879 10.524 -4.889 1.00 0.00 N ATOM 726 CA ASP A 54 -9.331 10.200 -3.577 1.00 0.00 C ATOM 727 C ASP A 54 -8.188 9.204 -3.696 1.00 0.00 C ATOM 728 O ASP A 54 -7.021 9.559 -3.537 1.00 0.00 O ATOM 729 CB ASP A 54 -10.417 9.615 -2.683 1.00 0.00 C ATOM 730 CG ASP A 54 -11.309 10.681 -2.076 1.00 0.00 C ATOM 731 OD1 ASP A 54 -11.762 11.572 -2.825 1.00 0.00 O ATOM 732 OD2 ASP A 54 -11.554 10.623 -0.853 1.00 0.00 O ATOM 0 H ASP A 54 -9.985 9.722 -5.510 1.00 0.00 H new ATOM 0 HA ASP A 54 -8.951 11.121 -3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.027 8.923 -3.264 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -9.953 9.037 -1.884 1.00 0.00 H new ATOM 737 N LEU A 55 -8.536 7.951 -3.978 1.00 0.00 N ATOM 738 CA LEU A 55 -7.541 6.897 -4.125 1.00 0.00 C ATOM 739 C LEU A 55 -7.160 6.308 -2.772 1.00 0.00 C ATOM 740 O LEU A 55 -6.163 6.704 -2.168 1.00 0.00 O ATOM 741 CB LEU A 55 -6.305 7.454 -4.826 1.00 0.00 C ATOM 742 CG LEU A 55 -6.613 8.435 -5.956 1.00 0.00 C ATOM 743 CD1 LEU A 55 -5.813 9.716 -5.785 1.00 0.00 C ATOM 744 CD2 LEU A 55 -6.331 7.796 -7.305 1.00 0.00 C ATOM 0 H LEU A 55 -9.499 7.643 -4.109 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.970 6.097 -4.728 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.677 7.953 -4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.725 6.624 -5.229 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.672 8.690 -5.914 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -6.046 10.402 -6.599 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.070 10.181 -4.834 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.748 9.484 -5.799 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.556 8.508 -8.099 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.280 7.511 -7.360 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.954 6.910 -7.425 1.00 0.00 H new ATOM 756 N ASP A 56 -7.962 5.358 -2.302 1.00 0.00 N ATOM 757 CA ASP A 56 -7.711 4.711 -1.020 1.00 0.00 C ATOM 758 C ASP A 56 -8.231 3.277 -1.025 1.00 0.00 C ATOM 759 O ASP A 56 -8.822 2.826 -2.005 1.00 0.00 O ATOM 760 CB ASP A 56 -8.369 5.502 0.112 1.00 0.00 C ATOM 761 CG ASP A 56 -7.714 6.851 0.332 1.00 0.00 C ATOM 762 OD1 ASP A 56 -7.832 7.720 -0.557 1.00 0.00 O ATOM 763 OD2 ASP A 56 -7.081 7.038 1.392 1.00 0.00 O ATOM 0 H ASP A 56 -8.791 5.019 -2.790 1.00 0.00 H new ATOM 0 HA ASP A 56 -6.634 4.687 -0.857 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -9.425 5.647 -0.116 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -8.319 4.922 1.034 1.00 0.00 H new ATOM 768 N ASP A 57 -8.001 2.572 0.080 1.00 0.00 N ATOM 769 CA ASP A 57 -8.437 1.185 0.227 1.00 0.00 C ATOM 770 C ASP A 57 -7.874 0.591 1.516 1.00 0.00 C ATOM 771 O ASP A 57 -6.976 1.169 2.130 1.00 0.00 O ATOM 772 CB ASP A 57 -7.988 0.346 -0.974 1.00 0.00 C ATOM 773 CG ASP A 57 -8.660 -1.013 -1.021 1.00 0.00 C ATOM 774 OD1 ASP A 57 -8.383 -1.846 -0.133 1.00 0.00 O ATOM 775 OD2 ASP A 57 -9.462 -1.244 -1.949 1.00 0.00 O ATOM 0 H ASP A 57 -7.511 2.943 0.894 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.526 1.171 0.273 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.208 0.888 -1.894 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.907 0.211 -0.935 1.00 0.00 H new ATOM 780 N TYR A 58 -8.398 -0.564 1.920 1.00 0.00 N ATOM 781 CA TYR A 58 -7.937 -1.229 3.140 1.00 0.00 C ATOM 782 C TYR A 58 -7.163 -2.508 2.833 1.00 0.00 C ATOM 783 O TYR A 58 -7.428 -3.192 1.843 1.00 0.00 O ATOM 784 CB TYR A 58 -9.116 -1.541 4.062 1.00 0.00 C ATOM 785 CG TYR A 58 -9.558 -0.356 4.890 1.00 0.00 C ATOM 786 CD1 TYR A 58 -9.903 0.846 4.287 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.625 -0.439 6.275 1.00 0.00 C ATOM 788 CE1 TYR A 58 -10.304 1.933 5.039 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.025 0.644 7.035 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.364 1.827 6.413 1.00 0.00 C ATOM 791 OH TYR A 58 -10.762 2.907 7.166 1.00 0.00 O ATOM 0 H TYR A 58 -9.139 -1.059 1.424 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.259 -0.541 3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.956 -1.889 3.461 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.841 -2.358 4.728 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.857 0.933 3.211 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.360 -1.364 6.766 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.569 2.861 4.554 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.072 0.564 8.111 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.751 2.666 8.116 1.00 0.00 H new ATOM 801 N CYS A 59 -6.197 -2.812 3.696 1.00 0.00 N ATOM 802 CA CYS A 59 -5.351 -3.993 3.544 1.00 0.00 C ATOM 803 C CYS A 59 -5.855 -5.164 4.385 1.00 0.00 C ATOM 804 O CYS A 59 -5.996 -5.049 5.601 1.00 0.00 O ATOM 805 CB CYS A 59 -3.928 -3.642 3.960 1.00 0.00 C ATOM 806 SG CYS A 59 -2.945 -2.828 2.657 1.00 0.00 S ATOM 0 H CYS A 59 -5.979 -2.249 4.518 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.379 -4.300 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.967 -2.988 4.831 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.417 -4.554 4.269 1.00 0.00 H new ATOM 811 N ASN A 60 -6.111 -6.293 3.730 1.00 0.00 N ATOM 812 CA ASN A 60 -6.586 -7.501 4.409 1.00 0.00 C ATOM 813 C ASN A 60 -5.817 -8.704 3.888 1.00 0.00 C ATOM 814 O ASN A 60 -4.896 -9.199 4.532 1.00 0.00 O ATOM 815 CB ASN A 60 -8.092 -7.681 4.193 1.00 0.00 C ATOM 816 CG ASN A 60 -8.831 -6.361 4.251 1.00 0.00 C ATOM 817 OD1 ASN A 60 -9.789 -6.137 3.511 1.00 0.00 O ATOM 818 ND2 ASN A 60 -8.386 -5.478 5.135 1.00 0.00 N ATOM 0 H ASN A 60 -5.997 -6.399 2.722 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.413 -7.406 5.481 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.266 -8.153 3.226 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.490 -8.354 4.952 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.842 -4.570 5.222 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.588 -5.707 5.728 1.00 0.00 H new ATOM 825 N GLY A 61 -6.162 -9.117 2.687 1.00 0.00 N ATOM 826 CA GLY A 61 -5.459 -10.205 2.038 1.00 0.00 C ATOM 827 C GLY A 61 -4.479 -9.620 1.050 1.00 0.00 C ATOM 828 O GLY A 61 -4.202 -10.188 -0.005 1.00 0.00 O ATOM 0 H GLY A 61 -6.924 -8.717 2.140 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -4.935 -10.812 2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -6.164 -10.861 1.528 1.00 0.00 H new ATOM 832 N ILE A 62 -4.005 -8.431 1.411 1.00 0.00 N ATOM 833 CA ILE A 62 -3.090 -7.644 0.601 1.00 0.00 C ATOM 834 C ILE A 62 -1.659 -8.175 0.571 1.00 0.00 C ATOM 835 O ILE A 62 -0.827 -7.796 1.392 1.00 0.00 O ATOM 836 CB ILE A 62 -3.066 -6.191 1.109 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.963 -6.103 2.644 1.00 0.00 C ATOM 838 CG2 ILE A 62 -4.324 -5.472 0.658 1.00 0.00 C ATOM 839 CD1 ILE A 62 -2.343 -7.292 3.355 1.00 0.00 C ATOM 0 H ILE A 62 -4.253 -7.982 2.293 1.00 0.00 H new ATOM 0 HA ILE A 62 -3.470 -7.708 -0.419 1.00 0.00 H new ATOM 0 HB ILE A 62 -2.178 -5.720 0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.382 -5.215 2.896 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.966 -5.952 3.044 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.305 -4.444 1.019 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.373 -5.474 -0.431 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -5.199 -5.982 1.062 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.329 -7.107 4.429 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.931 -8.186 3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -1.323 -7.438 2.998 1.00 0.00 H new ATOM 851 N SER A 63 -1.360 -9.010 -0.410 1.00 0.00 N ATOM 852 CA SER A 63 -0.012 -9.535 -0.565 1.00 0.00 C ATOM 853 C SER A 63 0.708 -8.763 -1.659 1.00 0.00 C ATOM 854 O SER A 63 1.613 -9.281 -2.313 1.00 0.00 O ATOM 855 CB SER A 63 -0.049 -11.019 -0.898 1.00 0.00 C ATOM 856 OG SER A 63 -0.575 -11.241 -2.195 1.00 0.00 O ATOM 0 H SER A 63 -2.028 -9.338 -1.108 1.00 0.00 H new ATOM 0 HA SER A 63 0.527 -9.414 0.375 1.00 0.00 H new ATOM 0 HB2 SER A 63 0.957 -11.434 -0.835 1.00 0.00 H new ATOM 0 HB3 SER A 63 -0.657 -11.544 -0.161 1.00 0.00 H new ATOM 0 HG SER A 63 -0.586 -12.203 -2.383 1.00 0.00 H new ATOM 862 N ALA A 64 0.264 -7.519 -1.838 1.00 0.00 N ATOM 863 CA ALA A 64 0.793 -6.596 -2.838 1.00 0.00 C ATOM 864 C ALA A 64 -0.282 -6.241 -3.856 1.00 0.00 C ATOM 865 O ALA A 64 -0.002 -5.648 -4.897 1.00 0.00 O ATOM 866 CB ALA A 64 2.025 -7.135 -3.537 1.00 0.00 C ATOM 0 H ALA A 64 -0.489 -7.118 -1.279 1.00 0.00 H new ATOM 0 HA ALA A 64 1.098 -5.695 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 64 2.375 -6.408 -4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 64 2.810 -7.317 -2.803 1.00 0.00 H new ATOM 0 HB3 ALA A 64 1.777 -8.069 -4.042 1.00 0.00 H new ATOM 872 N GLY A 65 -1.520 -6.590 -3.526 1.00 0.00 N ATOM 873 CA GLY A 65 -2.644 -6.289 -4.387 1.00 0.00 C ATOM 874 C GLY A 65 -3.699 -5.516 -3.629 1.00 0.00 C ATOM 875 O GLY A 65 -3.401 -4.470 -3.067 1.00 0.00 O ATOM 0 H GLY A 65 -1.765 -7.082 -2.667 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -2.307 -5.709 -5.246 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -3.071 -7.214 -4.775 1.00 0.00 H new ATOM 879 N CYS A 66 -4.917 -6.047 -3.589 1.00 0.00 N ATOM 880 CA CYS A 66 -6.023 -5.418 -2.862 1.00 0.00 C ATOM 881 C CYS A 66 -7.234 -6.341 -2.796 1.00 0.00 C ATOM 882 O CYS A 66 -7.602 -6.977 -3.783 1.00 0.00 O ATOM 883 CB CYS A 66 -6.427 -4.075 -3.489 1.00 0.00 C ATOM 884 SG CYS A 66 -5.398 -2.654 -2.993 1.00 0.00 S ATOM 0 H CYS A 66 -5.168 -6.919 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.667 -5.229 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -6.389 -4.171 -4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.463 -3.864 -3.224 1.00 0.00 H new ATOM 889 N PRO A 67 -7.874 -6.416 -1.617 1.00 0.00 N ATOM 890 CA PRO A 67 -9.057 -7.256 -1.402 1.00 0.00 C ATOM 891 C PRO A 67 -10.170 -6.955 -2.401 1.00 0.00 C ATOM 892 O PRO A 67 -9.939 -6.319 -3.429 1.00 0.00 O ATOM 893 CB PRO A 67 -9.507 -6.897 0.023 1.00 0.00 C ATOM 894 CG PRO A 67 -8.790 -5.631 0.357 1.00 0.00 C ATOM 895 CD PRO A 67 -7.498 -5.685 -0.400 1.00 0.00 C ATOM 0 HA PRO A 67 -8.830 -8.314 -1.535 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -10.587 -6.761 0.072 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -9.253 -7.690 0.727 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -9.378 -4.760 0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.612 -5.553 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -7.118 -4.689 -0.626 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.720 -6.203 0.161 1.00 0.00 H new ATOM 903 N ARG A 68 -11.378 -7.414 -2.089 1.00 0.00 N ATOM 904 CA ARG A 68 -12.528 -7.193 -2.958 1.00 0.00 C ATOM 905 C ARG A 68 -13.748 -6.767 -2.146 1.00 0.00 C ATOM 906 O ARG A 68 -14.694 -7.536 -1.978 1.00 0.00 O ATOM 907 CB ARG A 68 -12.847 -8.462 -3.750 1.00 0.00 C ATOM 908 CG ARG A 68 -11.645 -9.048 -4.471 1.00 0.00 C ATOM 909 CD ARG A 68 -11.564 -10.555 -4.285 1.00 0.00 C ATOM 910 NE ARG A 68 -12.752 -11.234 -4.793 1.00 0.00 N ATOM 911 CZ ARG A 68 -13.006 -11.403 -6.087 1.00 0.00 C ATOM 912 NH1 ARG A 68 -12.159 -10.943 -6.997 1.00 0.00 N ATOM 913 NH2 ARG A 68 -14.108 -12.033 -6.471 1.00 0.00 N ATOM 0 H ARG A 68 -11.586 -7.941 -1.241 1.00 0.00 H new ATOM 0 HA ARG A 68 -12.278 -6.392 -3.654 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -13.253 -9.211 -3.071 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -13.625 -8.238 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -11.707 -8.814 -5.534 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -10.733 -8.584 -4.096 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -10.681 -10.937 -4.798 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -11.441 -10.783 -3.226 1.00 0.00 H new ATOM 0 HE ARG A 68 -13.424 -11.599 -4.118 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -11.310 -10.458 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -12.356 -11.074 -7.989 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -14.762 -12.388 -5.773 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -14.302 -12.162 -7.464 1.00 0.00 H new ATOM 927 N ASN A 69 -13.718 -5.536 -1.646 1.00 0.00 N ATOM 928 CA ASN A 69 -14.821 -5.007 -0.852 1.00 0.00 C ATOM 929 C ASN A 69 -14.908 -3.490 -0.986 1.00 0.00 C ATOM 930 O ASN A 69 -13.963 -2.839 -1.430 1.00 0.00 O ATOM 931 CB ASN A 69 -14.648 -5.391 0.619 1.00 0.00 C ATOM 932 CG ASN A 69 -14.271 -6.849 0.795 1.00 0.00 C ATOM 933 OD1 ASN A 69 -13.145 -7.251 0.504 1.00 0.00 O ATOM 934 ND2 ASN A 69 -15.216 -7.650 1.274 1.00 0.00 N ATOM 0 H ASN A 69 -12.942 -4.886 -1.776 1.00 0.00 H new ATOM 0 HA ASN A 69 -15.748 -5.441 -1.227 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -13.878 -4.763 1.068 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -15.576 -5.191 1.155 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -15.021 -8.641 1.414 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -16.136 -7.274 1.502 1.00 0.00 H new ATOM 941 N PRO A 70 -16.055 -2.909 -0.604 1.00 0.00 N ATOM 942 CA PRO A 70 -16.277 -1.461 -0.682 1.00 0.00 C ATOM 943 C PRO A 70 -15.323 -0.678 0.215 1.00 0.00 C ATOM 944 O PRO A 70 -15.504 -0.621 1.431 1.00 0.00 O ATOM 945 CB PRO A 70 -17.724 -1.285 -0.199 1.00 0.00 C ATOM 946 CG PRO A 70 -18.340 -2.639 -0.301 1.00 0.00 C ATOM 947 CD PRO A 70 -17.226 -3.617 -0.071 1.00 0.00 C ATOM 0 HA PRO A 70 -16.102 -1.082 -1.689 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -17.754 -0.915 0.826 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -18.259 -0.562 -0.815 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -19.130 -2.765 0.440 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -18.795 -2.788 -1.280 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -17.108 -3.854 0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -17.401 -4.559 -0.592 1.00 0.00 H new ATOM 955 N PHE A 71 -14.310 -0.070 -0.395 1.00 0.00 N ATOM 956 CA PHE A 71 -13.330 0.715 0.347 1.00 0.00 C ATOM 957 C PHE A 71 -13.391 2.183 -0.067 1.00 0.00 C ATOM 958 O PHE A 71 -14.433 2.669 -0.507 1.00 0.00 O ATOM 959 CB PHE A 71 -11.921 0.164 0.119 1.00 0.00 C ATOM 960 CG PHE A 71 -11.812 -1.319 0.335 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.936 -1.858 1.606 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.581 -2.172 -0.731 1.00 0.00 C ATOM 963 CE1 PHE A 71 -11.832 -3.221 1.808 1.00 0.00 C ATOM 964 CE2 PHE A 71 -11.476 -3.536 -0.535 1.00 0.00 C ATOM 965 CZ PHE A 71 -11.602 -4.061 0.736 1.00 0.00 C ATOM 0 H PHE A 71 -14.147 -0.106 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 71 -13.569 0.643 1.408 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -11.609 0.398 -0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -11.228 0.672 0.790 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -12.116 -1.206 2.448 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.482 -1.767 -1.727 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -11.930 -3.629 2.803 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -11.296 -4.191 -1.375 1.00 0.00 H new ATOM 0 HZ PHE A 71 -11.521 -5.127 0.892 1.00 0.00 H new ATOM 975 N HIS A 72 -12.271 2.885 0.074 1.00 0.00 N ATOM 976 CA HIS A 72 -12.204 4.296 -0.287 1.00 0.00 C ATOM 977 C HIS A 72 -13.216 5.111 0.513 1.00 0.00 C ATOM 978 O HIS A 72 -12.861 5.770 1.490 1.00 0.00 O ATOM 979 CB HIS A 72 -12.458 4.471 -1.786 1.00 0.00 C ATOM 980 CG HIS A 72 -12.865 5.861 -2.167 1.00 0.00 C ATOM 981 ND1 HIS A 72 -12.544 6.971 -1.415 1.00 0.00 N ATOM 982 CD2 HIS A 72 -13.572 6.319 -3.228 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.036 8.051 -1.996 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.663 7.683 -3.098 1.00 0.00 N ATOM 0 H HIS A 72 -11.398 2.500 0.435 1.00 0.00 H new ATOM 0 HA HIS A 72 -11.205 4.661 -0.050 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.554 4.203 -2.333 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -13.237 3.775 -2.098 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -13.987 5.723 -4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -12.941 9.063 -1.631 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -14.138 8.310 -3.747 1.00 0.00 H new ATOM 993 N ALA A 73 -14.475 5.060 0.093 1.00 0.00 N ATOM 994 CA ALA A 73 -15.537 5.793 0.772 1.00 0.00 C ATOM 995 C ALA A 73 -15.062 7.177 1.198 1.00 0.00 C ATOM 996 O ALA A 73 -14.707 7.340 2.385 1.00 0.00 O ATOM 997 CB ALA A 73 -16.032 5.008 1.977 1.00 0.00 C ATOM 998 OXT ALA A 73 -15.048 8.087 0.343 1.00 0.00 O ATOM 0 H ALA A 73 -14.785 4.519 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 73 -16.362 5.921 0.072 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -16.825 5.567 2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -16.419 4.043 1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -15.208 4.851 2.672 1.00 0.00 H new TER 1004 ALA A 73