USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 68 TYR OH : rot 0:sc= 0.522 USER MOD Set 1.2: A 80 ASN : amide:sc= 0.549 X(o=1.1,f=0.93) USER MOD Single : A 45 SER OG : rot 33:sc= 0.207 USER MOD Single : A 49 GLN : amide:sc= -2.6 K(o=-2.6,f=-9.9!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0428 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -1.09 K(o=-1.1,f=-2.7!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.27) USER MOD Single : A 66 GLN : amide:sc= -0.606 K(o=-0.61,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0.281 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0204 USER MOD Single : A 84 HIS : no HD1:sc= -2.56 K(o=-2.6,f=-1.9) USER MOD Single : A 85 LYS NZ :NH3+ -162:sc= 0.00742 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -8.793 -16.912 -8.376 1.00 0.00 N ATOM 2 CA SER A 45 -7.361 -17.224 -8.101 1.00 0.00 C ATOM 3 C SER A 45 -6.454 -16.398 -9.017 1.00 0.00 C ATOM 4 O SER A 45 -6.921 -15.630 -9.838 1.00 0.00 O ATOM 5 CB SER A 45 -7.215 -18.714 -8.405 1.00 0.00 C ATOM 6 OG SER A 45 -8.079 -19.454 -7.552 1.00 0.00 O ATOM 0 HA SER A 45 -7.077 -16.987 -7.076 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.460 -18.910 -9.449 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.182 -19.028 -8.256 1.00 0.00 H new ATOM 0 HG SER A 45 -8.884 -18.927 -7.365 1.00 0.00 H new ATOM 14 N ASP A 46 -5.161 -16.552 -8.882 1.00 0.00 N ATOM 15 CA ASP A 46 -4.214 -15.779 -9.740 1.00 0.00 C ATOM 16 C ASP A 46 -4.013 -16.492 -11.080 1.00 0.00 C ATOM 17 O ASP A 46 -4.004 -17.708 -11.150 1.00 0.00 O ATOM 18 CB ASP A 46 -2.905 -15.742 -8.951 1.00 0.00 C ATOM 19 CG ASP A 46 -1.914 -14.812 -9.652 1.00 0.00 C ATOM 20 OD1 ASP A 46 -2.324 -13.737 -10.058 1.00 0.00 O ATOM 21 OD2 ASP A 46 -0.759 -15.190 -9.770 1.00 0.00 O ATOM 0 H ASP A 46 -4.720 -17.182 -8.212 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.583 -14.778 -9.965 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.090 -15.394 -7.935 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.486 -16.745 -8.873 1.00 0.00 H new ATOM 26 N GLY A 47 -3.853 -15.743 -12.142 1.00 0.00 N ATOM 27 CA GLY A 47 -3.652 -16.368 -13.482 1.00 0.00 C ATOM 28 C GLY A 47 -2.615 -15.567 -14.271 1.00 0.00 C ATOM 29 O GLY A 47 -1.440 -15.577 -13.954 1.00 0.00 O ATOM 0 H GLY A 47 -3.853 -14.723 -12.137 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.319 -17.400 -13.367 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.596 -16.396 -14.027 1.00 0.00 H new ATOM 33 N ASP A 48 -3.042 -14.874 -15.296 1.00 0.00 N ATOM 34 CA ASP A 48 -2.088 -14.067 -16.113 1.00 0.00 C ATOM 35 C ASP A 48 -2.400 -12.575 -15.972 1.00 0.00 C ATOM 36 O ASP A 48 -3.058 -11.988 -16.810 1.00 0.00 O ATOM 37 CB ASP A 48 -2.313 -14.527 -17.553 1.00 0.00 C ATOM 38 CG ASP A 48 -1.318 -13.820 -18.477 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.168 -14.226 -18.498 1.00 0.00 O ATOM 40 OD2 ASP A 48 -1.725 -12.885 -19.147 1.00 0.00 O ATOM 0 H ASP A 48 -4.014 -14.833 -15.603 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.054 -14.206 -15.797 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.187 -15.607 -17.625 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.334 -14.304 -17.862 1.00 0.00 H new ATOM 45 N GLN A 49 -1.929 -11.959 -14.916 1.00 0.00 N ATOM 46 CA GLN A 49 -2.192 -10.504 -14.710 1.00 0.00 C ATOM 47 C GLN A 49 -0.911 -9.698 -14.941 1.00 0.00 C ATOM 48 O GLN A 49 -0.890 -8.758 -15.714 1.00 0.00 O ATOM 49 CB GLN A 49 -2.644 -10.386 -13.256 1.00 0.00 C ATOM 50 CG GLN A 49 -4.062 -10.943 -13.112 1.00 0.00 C ATOM 51 CD GLN A 49 -4.005 -12.470 -13.033 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.210 -13.023 -12.300 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.822 -13.179 -13.763 1.00 0.00 N ATOM 0 H GLN A 49 -1.372 -12.404 -14.186 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.940 -10.117 -15.402 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.960 -10.933 -12.607 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.618 -9.343 -12.940 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.533 -10.539 -12.216 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.673 -10.635 -13.960 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.490 -12.715 -14.379 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.793 -14.198 -13.718 1.00 0.00 H new ATOM 62 N CYS A 50 0.156 -10.062 -14.275 1.00 0.00 N ATOM 63 CA CYS A 50 1.442 -9.323 -14.447 1.00 0.00 C ATOM 64 C CYS A 50 2.493 -10.238 -15.084 1.00 0.00 C ATOM 65 O CYS A 50 3.604 -10.353 -14.599 1.00 0.00 O ATOM 66 CB CYS A 50 1.861 -8.927 -13.032 1.00 0.00 C ATOM 67 SG CYS A 50 3.296 -7.829 -13.112 1.00 0.00 S ATOM 0 H CYS A 50 0.191 -10.841 -13.618 1.00 0.00 H new ATOM 0 HA CYS A 50 1.339 -8.455 -15.099 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.036 -8.428 -12.523 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.103 -9.817 -12.451 1.00 0.00 H new ATOM 72 N ALA A 51 2.147 -10.890 -16.165 1.00 0.00 N ATOM 73 CA ALA A 51 3.118 -11.803 -16.841 1.00 0.00 C ATOM 74 C ALA A 51 3.930 -11.040 -17.891 1.00 0.00 C ATOM 75 O ALA A 51 5.146 -11.048 -17.872 1.00 0.00 O ATOM 76 CB ALA A 51 2.254 -12.875 -17.506 1.00 0.00 C ATOM 0 H ALA A 51 1.231 -10.829 -16.610 1.00 0.00 H new ATOM 0 HA ALA A 51 3.835 -12.231 -16.141 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.894 -13.587 -18.026 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.673 -13.397 -16.746 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.578 -12.406 -18.221 1.00 0.00 H new ATOM 82 N SER A 52 3.263 -10.386 -18.809 1.00 0.00 N ATOM 83 CA SER A 52 3.989 -9.623 -19.869 1.00 0.00 C ATOM 84 C SER A 52 4.112 -8.147 -19.480 1.00 0.00 C ATOM 85 O SER A 52 4.216 -7.281 -20.328 1.00 0.00 O ATOM 86 CB SER A 52 3.130 -9.776 -21.123 1.00 0.00 C ATOM 87 OG SER A 52 1.787 -9.426 -20.817 1.00 0.00 O ATOM 0 H SER A 52 2.246 -10.348 -18.870 1.00 0.00 H new ATOM 0 HA SER A 52 5.003 -9.993 -20.018 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.512 -9.138 -21.920 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.177 -10.802 -21.487 1.00 0.00 H new ATOM 0 HG SER A 52 1.233 -9.521 -21.620 1.00 0.00 H new ATOM 93 N SER A 53 4.104 -7.851 -18.201 1.00 0.00 N ATOM 94 CA SER A 53 4.222 -6.428 -17.739 1.00 0.00 C ATOM 95 C SER A 53 3.191 -5.531 -18.450 1.00 0.00 C ATOM 96 O SER A 53 3.521 -4.860 -19.407 1.00 0.00 O ATOM 97 CB SER A 53 5.645 -6.002 -18.103 1.00 0.00 C ATOM 98 OG SER A 53 5.935 -4.756 -17.482 1.00 0.00 O ATOM 0 H SER A 53 4.020 -8.538 -17.452 1.00 0.00 H new ATOM 0 HA SER A 53 4.028 -6.335 -16.670 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.358 -6.759 -17.777 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.745 -5.915 -19.185 1.00 0.00 H new ATOM 0 HG SER A 53 6.847 -4.480 -17.712 1.00 0.00 H new ATOM 104 N PRO A 54 1.968 -5.543 -17.960 1.00 0.00 N ATOM 105 CA PRO A 54 0.905 -4.711 -18.577 1.00 0.00 C ATOM 106 C PRO A 54 1.123 -3.225 -18.257 1.00 0.00 C ATOM 107 O PRO A 54 0.615 -2.357 -18.941 1.00 0.00 O ATOM 108 CB PRO A 54 -0.378 -5.220 -17.923 1.00 0.00 C ATOM 109 CG PRO A 54 0.058 -5.807 -16.619 1.00 0.00 C ATOM 110 CD PRO A 54 1.463 -6.315 -16.811 1.00 0.00 C ATOM 0 HA PRO A 54 0.886 -4.787 -19.664 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.092 -4.410 -17.772 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.870 -5.966 -18.547 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.024 -5.057 -15.828 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.607 -6.617 -16.319 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.072 -6.151 -15.922 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.476 -7.386 -17.013 1.00 0.00 H new ATOM 118 N CYS A 55 1.868 -2.929 -17.221 1.00 0.00 N ATOM 119 CA CYS A 55 2.115 -1.501 -16.850 1.00 0.00 C ATOM 120 C CYS A 55 3.375 -0.983 -17.551 1.00 0.00 C ATOM 121 O CYS A 55 4.345 -1.700 -17.713 1.00 0.00 O ATOM 122 CB CYS A 55 2.293 -1.522 -15.331 1.00 0.00 C ATOM 123 SG CYS A 55 0.738 -2.050 -14.565 1.00 0.00 S ATOM 0 H CYS A 55 2.317 -3.616 -16.615 1.00 0.00 H new ATOM 0 HA CYS A 55 1.303 -0.840 -17.152 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.099 -2.202 -15.055 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.574 -0.532 -14.971 1.00 0.00 H new ATOM 128 N GLN A 56 3.358 0.255 -17.980 1.00 0.00 N ATOM 129 CA GLN A 56 4.544 0.827 -18.688 1.00 0.00 C ATOM 130 C GLN A 56 5.110 2.031 -17.914 1.00 0.00 C ATOM 131 O GLN A 56 4.967 2.126 -16.711 1.00 0.00 O ATOM 132 CB GLN A 56 4.004 1.247 -20.063 1.00 0.00 C ATOM 133 CG GLN A 56 2.920 2.318 -19.897 1.00 0.00 C ATOM 134 CD GLN A 56 2.561 2.897 -21.267 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.170 3.849 -21.714 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.591 2.360 -21.954 1.00 0.00 N ATOM 0 H GLN A 56 2.572 0.895 -17.870 1.00 0.00 H new ATOM 0 HA GLN A 56 5.365 0.116 -18.774 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.816 1.633 -20.679 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.594 0.380 -20.582 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.035 1.886 -19.430 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.274 3.110 -19.237 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.081 1.561 -21.577 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.343 2.739 -22.868 1.00 0.00 H new ATOM 145 N ASN A 57 5.758 2.946 -18.601 1.00 0.00 N ATOM 146 CA ASN A 57 6.347 4.149 -17.924 1.00 0.00 C ATOM 147 C ASN A 57 7.275 3.728 -16.780 1.00 0.00 C ATOM 148 O ASN A 57 7.381 4.405 -15.775 1.00 0.00 O ATOM 149 CB ASN A 57 5.155 4.951 -17.388 1.00 0.00 C ATOM 150 CG ASN A 57 4.534 5.772 -18.522 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.166 6.015 -19.532 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.312 6.215 -18.397 1.00 0.00 N ATOM 0 H ASN A 57 5.905 2.910 -19.610 1.00 0.00 H new ATOM 0 HA ASN A 57 6.950 4.740 -18.613 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.411 4.276 -16.965 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.480 5.611 -16.584 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.889 6.764 -19.146 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.780 6.012 -17.551 1.00 0.00 H new ATOM 159 N GLY A 58 7.948 2.615 -16.931 1.00 0.00 N ATOM 160 CA GLY A 58 8.879 2.140 -15.864 1.00 0.00 C ATOM 161 C GLY A 58 8.105 1.912 -14.562 1.00 0.00 C ATOM 162 O GLY A 58 8.647 2.037 -13.481 1.00 0.00 O ATOM 0 H GLY A 58 7.892 2.012 -17.752 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.363 1.215 -16.177 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.668 2.874 -15.704 1.00 0.00 H new ATOM 166 N GLY A 59 6.843 1.577 -14.663 1.00 0.00 N ATOM 167 CA GLY A 59 6.029 1.338 -13.435 1.00 0.00 C ATOM 168 C GLY A 59 6.467 0.027 -12.783 1.00 0.00 C ATOM 169 O GLY A 59 7.128 -0.789 -13.397 1.00 0.00 O ATOM 0 H GLY A 59 6.342 1.459 -15.544 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.155 2.165 -12.736 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.970 1.294 -13.690 1.00 0.00 H new ATOM 173 N SER A 60 6.100 -0.179 -11.545 1.00 0.00 N ATOM 174 CA SER A 60 6.488 -1.441 -10.843 1.00 0.00 C ATOM 175 C SER A 60 5.274 -2.363 -10.730 1.00 0.00 C ATOM 176 O SER A 60 4.392 -2.139 -9.924 1.00 0.00 O ATOM 177 CB SER A 60 6.962 -1.002 -9.459 1.00 0.00 C ATOM 178 OG SER A 60 7.750 0.175 -9.581 1.00 0.00 O ATOM 0 H SER A 60 5.547 0.473 -10.988 1.00 0.00 H new ATOM 0 HA SER A 60 7.263 -1.992 -11.376 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.105 -0.814 -8.812 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.545 -1.797 -8.993 1.00 0.00 H new ATOM 0 HG SER A 60 8.053 0.459 -8.693 1.00 0.00 H new ATOM 184 N CYS A 61 5.221 -3.392 -11.537 1.00 0.00 N ATOM 185 CA CYS A 61 4.057 -4.328 -11.491 1.00 0.00 C ATOM 186 C CYS A 61 4.311 -5.455 -10.485 1.00 0.00 C ATOM 187 O CYS A 61 5.404 -5.978 -10.382 1.00 0.00 O ATOM 188 CB CYS A 61 3.950 -4.887 -12.912 1.00 0.00 C ATOM 189 SG CYS A 61 2.505 -5.972 -13.035 1.00 0.00 S ATOM 0 H CYS A 61 5.935 -3.625 -12.227 1.00 0.00 H new ATOM 0 HA CYS A 61 3.140 -3.831 -11.174 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.865 -4.070 -13.629 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.855 -5.440 -13.164 1.00 0.00 H new ATOM 194 N LYS A 62 3.296 -5.831 -9.749 1.00 0.00 N ATOM 195 CA LYS A 62 3.448 -6.925 -8.745 1.00 0.00 C ATOM 196 C LYS A 62 2.243 -7.868 -8.822 1.00 0.00 C ATOM 197 O LYS A 62 1.114 -7.433 -8.942 1.00 0.00 O ATOM 198 CB LYS A 62 3.494 -6.216 -7.388 1.00 0.00 C ATOM 199 CG LYS A 62 4.940 -6.153 -6.888 1.00 0.00 C ATOM 200 CD LYS A 62 4.960 -6.282 -5.363 1.00 0.00 C ATOM 201 CE LYS A 62 4.960 -4.888 -4.731 1.00 0.00 C ATOM 202 NZ LYS A 62 6.396 -4.576 -4.489 1.00 0.00 N ATOM 0 H LYS A 62 2.362 -5.423 -9.802 1.00 0.00 H new ATOM 0 HA LYS A 62 4.340 -7.528 -8.914 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.086 -5.209 -7.479 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.873 -6.748 -6.668 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.527 -6.953 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.400 -5.212 -7.190 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.091 -6.846 -5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.843 -6.836 -5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.503 -4.154 -5.394 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.391 -4.876 -3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.478 -3.634 -4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.803 -5.288 -3.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.911 -4.588 -5.393 1.00 0.00 H new ATOM 216 N ASP A 63 2.479 -9.153 -8.761 1.00 0.00 N ATOM 217 CA ASP A 63 1.349 -10.133 -8.838 1.00 0.00 C ATOM 218 C ASP A 63 0.539 -10.125 -7.538 1.00 0.00 C ATOM 219 O ASP A 63 1.084 -10.243 -6.456 1.00 0.00 O ATOM 220 CB ASP A 63 2.011 -11.500 -9.057 1.00 0.00 C ATOM 221 CG ASP A 63 2.969 -11.811 -7.903 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.939 -11.085 -7.753 1.00 0.00 O ATOM 223 OD2 ASP A 63 2.718 -12.769 -7.192 1.00 0.00 O ATOM 0 H ASP A 63 3.405 -9.568 -8.661 1.00 0.00 H new ATOM 0 HA ASP A 63 0.653 -9.888 -9.640 1.00 0.00 H new ATOM 0 HB2 ASP A 63 1.248 -12.275 -9.126 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.554 -11.503 -10.002 1.00 0.00 H new ATOM 228 N GLN A 64 -0.760 -9.994 -7.640 1.00 0.00 N ATOM 229 CA GLN A 64 -1.619 -9.985 -6.419 1.00 0.00 C ATOM 230 C GLN A 64 -2.878 -10.820 -6.659 1.00 0.00 C ATOM 231 O GLN A 64 -3.197 -11.163 -7.783 1.00 0.00 O ATOM 232 CB GLN A 64 -1.986 -8.516 -6.198 1.00 0.00 C ATOM 233 CG GLN A 64 -0.827 -7.792 -5.512 1.00 0.00 C ATOM 234 CD GLN A 64 -0.621 -8.365 -4.108 1.00 0.00 C ATOM 235 OE1 GLN A 64 -1.490 -8.264 -3.264 1.00 0.00 O ATOM 236 NE2 GLN A 64 0.500 -8.967 -3.821 1.00 0.00 N ATOM 0 H GLN A 64 -1.264 -9.893 -8.521 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.111 -10.410 -5.554 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.211 -8.040 -7.152 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -2.885 -8.444 -5.586 1.00 0.00 H new ATOM 0 HG2 GLN A 64 0.084 -7.906 -6.099 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.037 -6.724 -5.452 1.00 0.00 H new ATOM 0 HE21 GLN A 64 1.229 -9.052 -4.529 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.647 -9.353 -2.888 1.00 0.00 H new ATOM 245 N LEU A 65 -3.595 -11.144 -5.614 1.00 0.00 N ATOM 246 CA LEU A 65 -4.841 -11.954 -5.780 1.00 0.00 C ATOM 247 C LEU A 65 -5.868 -11.170 -6.601 1.00 0.00 C ATOM 248 O LEU A 65 -5.864 -9.956 -6.611 1.00 0.00 O ATOM 249 CB LEU A 65 -5.360 -12.196 -4.361 1.00 0.00 C ATOM 250 CG LEU A 65 -4.705 -13.452 -3.784 1.00 0.00 C ATOM 251 CD1 LEU A 65 -3.462 -13.058 -2.984 1.00 0.00 C ATOM 252 CD2 LEU A 65 -5.695 -14.167 -2.864 1.00 0.00 C ATOM 0 H LEU A 65 -3.373 -10.883 -4.653 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.656 -12.891 -6.305 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.139 -11.335 -3.730 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.444 -12.312 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.418 -14.118 -4.598 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.995 -13.953 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -2.755 -12.548 -3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.749 -12.392 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.228 -15.062 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.982 -13.501 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.582 -14.448 -3.432 1.00 0.00 H new ATOM 264 N GLN A 66 -6.751 -11.862 -7.286 1.00 0.00 N ATOM 265 CA GLN A 66 -7.804 -11.186 -8.126 1.00 0.00 C ATOM 266 C GLN A 66 -7.168 -10.463 -9.323 1.00 0.00 C ATOM 267 O GLN A 66 -7.433 -10.796 -10.464 1.00 0.00 O ATOM 268 CB GLN A 66 -8.525 -10.185 -7.210 1.00 0.00 C ATOM 269 CG GLN A 66 -10.010 -10.135 -7.577 1.00 0.00 C ATOM 270 CD GLN A 66 -10.791 -11.096 -6.681 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.856 -10.766 -6.197 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.305 -12.284 -6.438 1.00 0.00 N ATOM 0 H GLN A 66 -6.790 -12.881 -7.301 1.00 0.00 H new ATOM 0 HA GLN A 66 -8.503 -11.917 -8.532 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.407 -10.480 -6.167 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.080 -9.195 -7.314 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.391 -9.120 -7.458 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.146 -10.406 -8.624 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.411 -12.562 -6.844 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.819 -12.933 -5.843 1.00 0.00 H new ATOM 281 N SER A 67 -6.340 -9.480 -9.075 1.00 0.00 N ATOM 282 CA SER A 67 -5.693 -8.737 -10.199 1.00 0.00 C ATOM 283 C SER A 67 -4.241 -8.402 -9.847 1.00 0.00 C ATOM 284 O SER A 67 -3.635 -9.039 -9.007 1.00 0.00 O ATOM 285 CB SER A 67 -6.519 -7.461 -10.353 1.00 0.00 C ATOM 286 OG SER A 67 -6.079 -6.752 -11.503 1.00 0.00 O ATOM 0 H SER A 67 -6.084 -9.159 -8.141 1.00 0.00 H new ATOM 0 HA SER A 67 -5.667 -9.319 -11.120 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.577 -7.708 -10.447 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.415 -6.837 -9.465 1.00 0.00 H new ATOM 0 HG SER A 67 -6.608 -5.934 -11.605 1.00 0.00 H new ATOM 292 N TYR A 68 -3.680 -7.407 -10.487 1.00 0.00 N ATOM 293 CA TYR A 68 -2.264 -7.024 -10.197 1.00 0.00 C ATOM 294 C TYR A 68 -2.205 -5.652 -9.519 1.00 0.00 C ATOM 295 O TYR A 68 -3.201 -4.965 -9.395 1.00 0.00 O ATOM 296 CB TYR A 68 -1.561 -6.974 -11.562 1.00 0.00 C ATOM 297 CG TYR A 68 -2.274 -6.009 -12.486 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.103 -4.627 -12.328 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.103 -6.498 -13.503 1.00 0.00 C ATOM 300 CE1 TYR A 68 -2.761 -3.738 -13.184 1.00 0.00 C ATOM 301 CE2 TYR A 68 -3.762 -5.607 -14.359 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.590 -4.227 -14.199 1.00 0.00 C ATOM 303 OH TYR A 68 -4.240 -3.349 -15.044 1.00 0.00 O ATOM 0 H TYR A 68 -4.142 -6.842 -11.199 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.788 -7.734 -9.521 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.524 -6.665 -11.433 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.545 -7.969 -12.007 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.463 -4.248 -11.545 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.234 -7.563 -13.627 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.629 -2.673 -13.061 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.403 -5.984 -15.142 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.014 -2.428 -14.796 1.00 0.00 H new ATOM 313 N ILE A 69 -1.036 -5.251 -9.096 1.00 0.00 N ATOM 314 CA ILE A 69 -0.883 -3.921 -8.436 1.00 0.00 C ATOM 315 C ILE A 69 0.354 -3.214 -9.001 1.00 0.00 C ATOM 316 O ILE A 69 1.467 -3.684 -8.855 1.00 0.00 O ATOM 317 CB ILE A 69 -0.722 -4.222 -6.938 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.589 -2.906 -6.170 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.526 -5.079 -6.693 1.00 0.00 C ATOM 320 CD1 ILE A 69 -0.665 -3.184 -4.667 1.00 0.00 C ATOM 0 H ILE A 69 -0.175 -5.791 -9.180 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.734 -3.263 -8.609 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.599 -4.770 -6.593 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.358 -2.424 -6.414 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.382 -2.219 -6.464 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.624 -5.282 -5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.433 -6.020 -7.235 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.409 -4.544 -7.043 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.570 -2.247 -4.118 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.623 -3.648 -4.431 1.00 0.00 H new ATOM 0 HD13 ILE A 69 0.144 -3.856 -4.380 1.00 0.00 H new ATOM 332 N CYS A 70 0.165 -2.101 -9.662 1.00 0.00 N ATOM 333 CA CYS A 70 1.327 -1.377 -10.253 1.00 0.00 C ATOM 334 C CYS A 70 1.584 -0.054 -9.530 1.00 0.00 C ATOM 335 O CYS A 70 0.671 0.692 -9.232 1.00 0.00 O ATOM 336 CB CYS A 70 0.942 -1.114 -11.706 1.00 0.00 C ATOM 337 SG CYS A 70 1.247 -2.600 -12.691 1.00 0.00 S ATOM 0 H CYS A 70 -0.743 -1.664 -9.817 1.00 0.00 H new ATOM 0 HA CYS A 70 2.242 -1.962 -10.165 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.109 -0.833 -11.769 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.520 -0.278 -12.101 1.00 0.00 H new ATOM 342 N PHE A 71 2.830 0.243 -9.268 1.00 0.00 N ATOM 343 CA PHE A 71 3.176 1.524 -8.589 1.00 0.00 C ATOM 344 C PHE A 71 3.786 2.483 -9.613 1.00 0.00 C ATOM 345 O PHE A 71 4.933 2.346 -9.996 1.00 0.00 O ATOM 346 CB PHE A 71 4.205 1.147 -7.520 1.00 0.00 C ATOM 347 CG PHE A 71 3.574 0.209 -6.519 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.552 -1.169 -6.767 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.012 0.717 -5.342 1.00 0.00 C ATOM 350 CE1 PHE A 71 2.968 -2.039 -5.838 1.00 0.00 C ATOM 351 CE2 PHE A 71 2.427 -0.152 -4.413 1.00 0.00 C ATOM 352 CZ PHE A 71 2.405 -1.530 -4.661 1.00 0.00 C ATOM 0 H PHE A 71 3.627 -0.351 -9.497 1.00 0.00 H new ATOM 0 HA PHE A 71 2.310 2.018 -8.149 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.069 0.672 -7.984 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.566 2.044 -7.016 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.986 -1.561 -7.675 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.030 1.780 -5.150 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.952 -3.102 -6.029 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.993 0.240 -3.505 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.954 -2.200 -3.944 1.00 0.00 H new ATOM 362 N CYS A 72 3.018 3.438 -10.074 1.00 0.00 N ATOM 363 CA CYS A 72 3.539 4.400 -11.093 1.00 0.00 C ATOM 364 C CYS A 72 4.508 5.391 -10.444 1.00 0.00 C ATOM 365 O CYS A 72 4.832 5.287 -9.277 1.00 0.00 O ATOM 366 CB CYS A 72 2.310 5.142 -11.636 1.00 0.00 C ATOM 367 SG CYS A 72 1.074 3.974 -12.280 1.00 0.00 S ATOM 0 H CYS A 72 2.051 3.593 -9.788 1.00 0.00 H new ATOM 0 HA CYS A 72 4.083 3.886 -11.886 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.867 5.746 -10.844 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.615 5.827 -12.427 1.00 0.00 H new ATOM 372 N LEU A 73 4.965 6.355 -11.201 1.00 0.00 N ATOM 373 CA LEU A 73 5.912 7.370 -10.651 1.00 0.00 C ATOM 374 C LEU A 73 5.125 8.475 -9.922 1.00 0.00 C ATOM 375 O LEU A 73 3.915 8.528 -10.020 1.00 0.00 O ATOM 376 CB LEU A 73 6.641 7.936 -11.877 1.00 0.00 C ATOM 377 CG LEU A 73 8.097 7.464 -11.892 1.00 0.00 C ATOM 378 CD1 LEU A 73 8.144 5.940 -12.024 1.00 0.00 C ATOM 379 CD2 LEU A 73 8.823 8.097 -13.080 1.00 0.00 C ATOM 0 H LEU A 73 4.721 6.483 -12.183 1.00 0.00 H new ATOM 0 HA LEU A 73 6.610 6.947 -9.929 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.138 7.614 -12.789 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.605 9.025 -11.860 1.00 0.00 H new ATOM 0 HG LEU A 73 8.583 7.762 -10.963 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.182 5.608 -12.034 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.626 5.486 -11.180 1.00 0.00 H new ATOM 0 HD13 LEU A 73 7.658 5.640 -12.952 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.860 7.762 -13.093 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.334 7.798 -14.007 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.793 9.183 -12.988 1.00 0.00 H new ATOM 391 N PRO A 74 5.831 9.325 -9.206 1.00 0.00 N ATOM 392 CA PRO A 74 5.156 10.418 -8.457 1.00 0.00 C ATOM 393 C PRO A 74 4.526 11.431 -9.416 1.00 0.00 C ATOM 394 O PRO A 74 3.586 12.121 -9.068 1.00 0.00 O ATOM 395 CB PRO A 74 6.287 11.051 -7.646 1.00 0.00 C ATOM 396 CG PRO A 74 7.531 10.714 -8.400 1.00 0.00 C ATOM 397 CD PRO A 74 7.293 9.368 -9.029 1.00 0.00 C ATOM 0 HA PRO A 74 4.339 10.062 -7.830 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.156 12.130 -7.560 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.318 10.652 -6.632 1.00 0.00 H new ATOM 0 HG2 PRO A 74 7.741 11.467 -9.160 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.393 10.685 -7.734 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.816 9.272 -9.981 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.644 8.558 -8.389 1.00 0.00 H new ATOM 405 N ALA A 75 5.028 11.521 -10.622 1.00 0.00 N ATOM 406 CA ALA A 75 4.451 12.484 -11.606 1.00 0.00 C ATOM 407 C ALA A 75 3.724 11.734 -12.730 1.00 0.00 C ATOM 408 O ALA A 75 3.504 12.273 -13.798 1.00 0.00 O ATOM 409 CB ALA A 75 5.654 13.247 -12.163 1.00 0.00 C ATOM 0 H ALA A 75 5.813 10.968 -10.967 1.00 0.00 H new ATOM 0 HA ALA A 75 3.719 13.149 -11.148 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.313 13.978 -12.897 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.167 13.761 -11.350 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.340 12.547 -12.640 1.00 0.00 H new ATOM 415 N PHE A 76 3.353 10.495 -12.500 1.00 0.00 N ATOM 416 CA PHE A 76 2.643 9.715 -13.559 1.00 0.00 C ATOM 417 C PHE A 76 1.209 9.410 -13.120 1.00 0.00 C ATOM 418 O PHE A 76 0.836 9.645 -11.986 1.00 0.00 O ATOM 419 CB PHE A 76 3.444 8.419 -13.702 1.00 0.00 C ATOM 420 CG PHE A 76 4.663 8.657 -14.566 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.643 9.576 -14.169 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.814 7.950 -15.765 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.772 9.786 -14.969 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.943 8.159 -16.565 1.00 0.00 C ATOM 425 CZ PHE A 76 6.922 9.078 -16.166 1.00 0.00 C ATOM 0 H PHE A 76 3.512 9.994 -11.626 1.00 0.00 H new ATOM 0 HA PHE A 76 2.579 10.262 -14.500 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.749 8.060 -12.719 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.820 7.643 -14.145 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.527 10.123 -13.245 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.058 7.243 -16.073 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.527 10.494 -14.662 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.059 7.612 -17.489 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.793 9.240 -16.783 1.00 0.00 H new ATOM 435 N GLU A 77 0.404 8.888 -14.012 1.00 0.00 N ATOM 436 CA GLU A 77 -1.009 8.564 -13.655 1.00 0.00 C ATOM 437 C GLU A 77 -1.506 7.375 -14.483 1.00 0.00 C ATOM 438 O GLU A 77 -0.838 6.918 -15.392 1.00 0.00 O ATOM 439 CB GLU A 77 -1.803 9.825 -13.998 1.00 0.00 C ATOM 440 CG GLU A 77 -2.887 10.050 -12.941 1.00 0.00 C ATOM 441 CD GLU A 77 -3.286 11.527 -12.927 1.00 0.00 C ATOM 442 OE1 GLU A 77 -3.837 11.982 -13.916 1.00 0.00 O ATOM 443 OE2 GLU A 77 -3.035 12.178 -11.925 1.00 0.00 O ATOM 0 H GLU A 77 0.666 8.672 -14.974 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.116 8.287 -12.606 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.137 10.687 -14.040 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.257 9.725 -14.984 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.756 9.429 -13.158 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.520 9.752 -11.959 1.00 0.00 H new ATOM 450 N GLY A 78 -2.677 6.876 -14.173 1.00 0.00 N ATOM 451 CA GLY A 78 -3.230 5.718 -14.936 1.00 0.00 C ATOM 452 C GLY A 78 -3.070 4.439 -14.112 1.00 0.00 C ATOM 453 O GLY A 78 -2.079 4.251 -13.431 1.00 0.00 O ATOM 0 H GLY A 78 -3.274 7.223 -13.422 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.283 5.888 -15.162 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.711 5.616 -15.889 1.00 0.00 H new ATOM 457 N ARG A 79 -4.038 3.559 -14.170 1.00 0.00 N ATOM 458 CA ARG A 79 -3.947 2.284 -13.391 1.00 0.00 C ATOM 459 C ARG A 79 -2.730 1.476 -13.846 1.00 0.00 C ATOM 460 O ARG A 79 -2.055 0.853 -13.049 1.00 0.00 O ATOM 461 CB ARG A 79 -5.239 1.524 -13.701 1.00 0.00 C ATOM 462 CG ARG A 79 -5.280 0.230 -12.886 1.00 0.00 C ATOM 463 CD ARG A 79 -6.675 -0.391 -12.982 1.00 0.00 C ATOM 464 NE ARG A 79 -6.617 -1.609 -12.119 1.00 0.00 N ATOM 465 CZ ARG A 79 -6.796 -1.534 -10.815 1.00 0.00 C ATOM 466 NH1 ARG A 79 -6.817 -0.379 -10.193 1.00 0.00 N ATOM 467 NH2 ARG A 79 -6.944 -2.633 -10.128 1.00 0.00 N ATOM 0 H ARG A 79 -4.888 3.668 -14.723 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.832 2.465 -12.322 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.104 2.144 -13.463 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.293 1.297 -14.766 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.532 -0.470 -13.258 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.033 0.436 -11.844 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.440 0.303 -12.634 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.922 -0.649 -14.012 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.435 -2.517 -12.547 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.693 0.486 -10.719 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -6.957 -0.346 -9.183 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -6.920 -3.537 -10.600 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -7.083 -2.589 -9.119 1.00 0.00 H new ATOM 481 N ASN A 80 -2.444 1.489 -15.123 1.00 0.00 N ATOM 482 CA ASN A 80 -1.269 0.728 -15.641 1.00 0.00 C ATOM 483 C ASN A 80 -0.098 1.679 -15.909 1.00 0.00 C ATOM 484 O ASN A 80 0.763 1.403 -16.723 1.00 0.00 O ATOM 485 CB ASN A 80 -1.752 0.091 -16.946 1.00 0.00 C ATOM 486 CG ASN A 80 -2.694 -1.071 -16.628 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.855 -0.866 -16.334 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.241 -2.294 -16.674 1.00 0.00 N ATOM 0 H ASN A 80 -2.976 1.996 -15.831 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.915 -0.018 -14.930 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.266 0.833 -17.557 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.901 -0.265 -17.526 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.861 -3.076 -16.463 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.267 -2.468 -16.921 1.00 0.00 H new ATOM 495 N CYS A 81 -0.061 2.800 -15.228 1.00 0.00 N ATOM 496 CA CYS A 81 1.051 3.788 -15.430 1.00 0.00 C ATOM 497 C CYS A 81 1.186 4.150 -16.916 1.00 0.00 C ATOM 498 O CYS A 81 2.247 4.028 -17.500 1.00 0.00 O ATOM 499 CB CYS A 81 2.332 3.096 -14.930 1.00 0.00 C ATOM 500 SG CYS A 81 2.136 2.526 -13.215 1.00 0.00 S ATOM 0 H CYS A 81 -0.758 3.076 -14.536 1.00 0.00 H new ATOM 0 HA CYS A 81 0.860 4.715 -14.889 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.567 2.249 -15.574 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.172 3.788 -14.994 1.00 0.00 H new ATOM 505 N GLU A 82 0.115 4.587 -17.528 1.00 0.00 N ATOM 506 CA GLU A 82 0.173 4.954 -18.976 1.00 0.00 C ATOM 507 C GLU A 82 -0.104 6.452 -19.171 1.00 0.00 C ATOM 508 O GLU A 82 -0.458 6.884 -20.253 1.00 0.00 O ATOM 509 CB GLU A 82 -0.917 4.110 -19.648 1.00 0.00 C ATOM 510 CG GLU A 82 -2.282 4.420 -19.023 1.00 0.00 C ATOM 511 CD GLU A 82 -3.391 3.858 -19.913 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.642 4.441 -20.955 1.00 0.00 O ATOM 513 OE2 GLU A 82 -3.971 2.851 -19.537 1.00 0.00 O ATOM 0 H GLU A 82 -0.797 4.706 -17.088 1.00 0.00 H new ATOM 0 HA GLU A 82 1.158 4.764 -19.403 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.942 4.319 -20.718 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.689 3.050 -19.535 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.345 3.983 -18.026 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.405 5.497 -18.908 1.00 0.00 H new ATOM 520 N THR A 83 0.054 7.244 -18.138 1.00 0.00 N ATOM 521 CA THR A 83 -0.201 8.711 -18.269 1.00 0.00 C ATOM 522 C THR A 83 0.866 9.502 -17.507 1.00 0.00 C ATOM 523 O THR A 83 1.329 9.087 -16.461 1.00 0.00 O ATOM 524 CB THR A 83 -1.580 8.932 -17.649 1.00 0.00 C ATOM 525 OG1 THR A 83 -2.526 8.087 -18.288 1.00 0.00 O ATOM 526 CG2 THR A 83 -1.994 10.393 -17.828 1.00 0.00 C ATOM 0 H THR A 83 0.348 6.937 -17.211 1.00 0.00 H new ATOM 0 HA THR A 83 -0.164 9.046 -19.306 1.00 0.00 H new ATOM 0 HB THR A 83 -1.542 8.696 -16.586 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.411 8.227 -17.890 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.978 10.549 -17.385 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.268 11.040 -17.336 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.032 10.633 -18.891 1.00 0.00 H new ATOM 534 N HIS A 84 1.257 10.639 -18.025 1.00 0.00 N ATOM 535 CA HIS A 84 2.293 11.465 -17.338 1.00 0.00 C ATOM 536 C HIS A 84 1.704 12.817 -16.926 1.00 0.00 C ATOM 537 O HIS A 84 1.104 13.511 -17.725 1.00 0.00 O ATOM 538 CB HIS A 84 3.400 11.657 -18.376 1.00 0.00 C ATOM 539 CG HIS A 84 4.700 11.941 -17.677 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.923 11.575 -18.214 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.984 12.556 -16.482 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.880 11.968 -17.353 1.00 0.00 C ATOM 543 NE2 HIS A 84 6.361 12.571 -16.280 1.00 0.00 N ATOM 0 H HIS A 84 0.901 11.031 -18.897 1.00 0.00 H new ATOM 0 HA HIS A 84 2.664 10.990 -16.430 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.494 10.763 -18.992 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.147 12.480 -19.045 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.251 12.965 -15.803 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.937 11.815 -17.510 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.866 12.959 -15.483 1.00 0.00 H new ATOM 551 N LYS A 85 1.873 13.194 -15.684 1.00 0.00 N ATOM 552 CA LYS A 85 1.326 14.500 -15.210 1.00 0.00 C ATOM 553 C LYS A 85 2.342 15.619 -15.456 1.00 0.00 C ATOM 554 O LYS A 85 3.376 15.681 -14.818 1.00 0.00 O ATOM 555 CB LYS A 85 1.090 14.311 -13.711 1.00 0.00 C ATOM 556 CG LYS A 85 -0.118 13.398 -13.495 1.00 0.00 C ATOM 557 CD LYS A 85 -1.383 14.248 -13.358 1.00 0.00 C ATOM 558 CE LYS A 85 -1.573 14.648 -11.893 1.00 0.00 C ATOM 559 NZ LYS A 85 -2.947 15.220 -11.827 1.00 0.00 N ATOM 0 H LYS A 85 2.368 12.651 -14.976 1.00 0.00 H new ATOM 0 HA LYS A 85 0.412 14.779 -15.734 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.975 13.877 -13.245 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.919 15.276 -13.235 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.220 12.708 -14.333 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.025 12.793 -12.599 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.305 15.138 -13.982 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.250 13.688 -13.709 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.471 13.787 -11.232 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -0.826 15.378 -11.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.046 15.785 -10.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -3.111 15.826 -12.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.644 14.448 -11.819 1.00 0.00 H new ATOM 573 N ASP A 86 2.051 16.502 -16.378 1.00 0.00 N ATOM 574 CA ASP A 86 2.993 17.623 -16.674 1.00 0.00 C ATOM 575 C ASP A 86 2.762 18.780 -15.699 1.00 0.00 C ATOM 576 O ASP A 86 3.661 19.192 -14.988 1.00 0.00 O ATOM 577 CB ASP A 86 2.662 18.052 -18.103 1.00 0.00 C ATOM 578 CG ASP A 86 3.320 17.088 -19.092 1.00 0.00 C ATOM 579 OD1 ASP A 86 4.536 17.001 -19.084 1.00 0.00 O ATOM 580 OD2 ASP A 86 2.595 16.452 -19.841 1.00 0.00 O ATOM 0 H ASP A 86 1.199 16.494 -16.939 1.00 0.00 H new ATOM 0 HA ASP A 86 4.036 17.324 -16.570 1.00 0.00 H new ATOM 0 HB2 ASP A 86 1.582 18.060 -18.251 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.015 19.068 -18.280 1.00 0.00 H new ATOM 585 N ASP A 87 1.563 19.304 -15.661 1.00 0.00 N ATOM 586 CA ASP A 87 1.264 20.436 -14.734 1.00 0.00 C ATOM 587 C ASP A 87 -0.245 20.539 -14.497 1.00 0.00 C ATOM 588 O ASP A 87 -0.716 20.422 -13.381 1.00 0.00 O ATOM 589 CB ASP A 87 1.780 21.683 -15.451 1.00 0.00 C ATOM 590 CG ASP A 87 1.860 22.846 -14.461 1.00 0.00 C ATOM 591 OD1 ASP A 87 0.902 23.045 -13.732 1.00 0.00 O ATOM 592 OD2 ASP A 87 2.878 23.518 -14.447 1.00 0.00 O ATOM 0 H ASP A 87 0.777 18.996 -16.233 1.00 0.00 H new ATOM 0 HA ASP A 87 1.731 20.305 -13.758 1.00 0.00 H new ATOM 0 HB2 ASP A 87 2.763 21.488 -15.879 1.00 0.00 H new ATOM 0 HB3 ASP A 87 1.118 21.940 -16.277 1.00 0.00 H new ATOM 597 N GLY A 88 -1.004 20.759 -15.540 1.00 0.00 N ATOM 598 CA GLY A 88 -2.485 20.871 -15.387 1.00 0.00 C ATOM 599 C GLY A 88 -3.175 20.223 -16.588 1.00 0.00 C ATOM 600 O GLY A 88 -3.640 19.101 -16.516 1.00 0.00 O ATOM 0 H GLY A 88 -0.660 20.866 -16.494 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -2.803 20.384 -14.465 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -2.775 21.919 -15.310 1.00 0.00 H new ATOM 604 N SER A 89 -3.242 20.922 -17.693 1.00 0.00 N ATOM 605 CA SER A 89 -3.900 20.355 -18.907 1.00 0.00 C ATOM 606 C SER A 89 -2.943 20.407 -20.101 1.00 0.00 C ATOM 607 O SER A 89 -2.750 21.443 -20.708 1.00 0.00 O ATOM 608 CB SER A 89 -5.114 21.249 -19.154 1.00 0.00 C ATOM 609 OG SER A 89 -5.965 21.208 -18.015 1.00 0.00 O ATOM 0 H SER A 89 -2.868 21.864 -17.806 1.00 0.00 H new ATOM 0 HA SER A 89 -4.183 19.311 -18.773 1.00 0.00 H new ATOM 0 HB2 SER A 89 -4.793 22.273 -19.347 1.00 0.00 H new ATOM 0 HB3 SER A 89 -5.654 20.912 -20.039 1.00 0.00 H new ATOM 0 HG SER A 89 -6.745 21.782 -18.168 1.00 0.00 H new ATOM 615 N ALA A 90 -2.341 19.292 -20.442 1.00 0.00 N ATOM 616 CA ALA A 90 -1.386 19.255 -21.600 1.00 0.00 C ATOM 617 C ALA A 90 -0.309 20.337 -21.454 1.00 0.00 C ATOM 618 O ALA A 90 -0.016 20.705 -20.328 1.00 0.00 O ATOM 619 CB ALA A 90 -2.243 19.515 -22.843 1.00 0.00 C ATOM 620 OXT ALA A 90 0.201 20.779 -22.470 1.00 0.00 O ATOM 0 H ALA A 90 -2.470 18.399 -19.966 1.00 0.00 H new ATOM 0 HA ALA A 90 -0.863 18.301 -21.658 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -1.610 19.502 -23.730 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -3.004 18.739 -22.929 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -2.725 20.488 -22.755 1.00 0.00 H new TER 626 ALA A 90