USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 380 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 42 CYS SG : rot -96:sc= -61.4! USER MOD Set 1.2: A 73 CYS SG : rot -149:sc= -49! USER MOD Set 2.1: A 33 ASN : amide:sc= -9.34! C(o=-41!,f=-32!) USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= -1.36 USER MOD Set 2.3: A 39 MET CE :methyl -150:sc= -10.5! (180deg=-10.6!) USER MOD Set 2.4: A 53 HIS : no HE2:sc= -19.4! C(o=-41!,f=-34!) USER MOD Set 3.1: A 29 CYS SG : rot -121:sc= -40.6! USER MOD Set 3.2: A 31 CYS SG : rot -128:sc= -36! USER MOD Set 3.3: A 56 CYS SG : rot -107:sc= -41.6! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.705 USER MOD Single : A 44 ASN : amide:sc= -19.5! C(o=-20!,f=-17!) USER MOD Single : A 54 TYR OH : rot 70:sc= 0.785 USER MOD Single : A 60 LYS NZ :NH3+ 158:sc= -0.291 (180deg=-1) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -142:sc= 1.17 (180deg=-0.0382) USER MOD Single : A 66 LYS NZ :NH3+ -160:sc= -0.0563 (180deg=-0.66) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= -0.0117 USER MOD Single : A 71 LYS NZ :NH3+ 159:sc= -0.158 (180deg=-0.872) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.0604 K(o=-0.06,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.700 8.160 -6.165 1.00 12.50 N ATOM 49 CA VAL A 27 -7.656 7.464 -6.907 1.00 12.50 C ATOM 50 C VAL A 27 -6.426 7.334 -6.022 1.00 12.50 C ATOM 51 O VAL A 27 -6.138 8.241 -5.238 1.00 12.50 O ATOM 52 CB VAL A 27 -7.314 8.238 -8.185 1.00 16.66 C ATOM 53 CG1 VAL A 27 -8.345 7.896 -9.267 1.00 16.66 C ATOM 54 CG2 VAL A 27 -7.352 9.749 -7.911 1.00 16.66 C ATOM 0 HA VAL A 27 -8.005 6.471 -7.192 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.314 7.960 -8.518 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -8.109 8.443 -10.180 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -8.320 6.825 -9.468 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -9.340 8.177 -8.923 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -7.108 10.291 -8.825 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.350 10.033 -7.576 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -6.626 9.997 -7.137 1.00 16.66 H new ATOM 64 N TYR A 28 -5.716 6.203 -6.102 1.00 12.50 N ATOM 65 CA TYR A 28 -4.553 6.020 -5.241 1.00 12.50 C ATOM 66 C TYR A 28 -3.481 5.090 -5.837 1.00 12.50 C ATOM 67 O TYR A 28 -2.442 5.557 -6.305 1.00 12.50 O ATOM 68 CB TYR A 28 -5.015 5.447 -3.899 1.00 12.50 C ATOM 69 CG TYR A 28 -5.243 6.558 -2.895 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.318 7.606 -2.777 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.376 6.536 -2.069 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.527 8.624 -1.836 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.585 7.555 -1.130 1.00 12.50 C ATOM 74 CZ TYR A 28 -5.660 8.597 -1.012 1.00 12.50 C ATOM 75 OH TYR A 28 -5.861 9.598 -0.081 1.00 12.50 O ATOM 0 H TYR A 28 -5.920 5.428 -6.733 1.00 12.50 H new ATOM 0 HA TYR A 28 -4.090 7.000 -5.125 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.936 4.880 -4.037 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -4.267 4.752 -3.517 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.444 7.629 -3.411 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -7.090 5.731 -2.157 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -3.814 9.430 -1.746 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.460 7.536 -0.498 1.00 12.50 H new ATOM 0 HH TYR A 28 -6.694 9.429 0.407 1.00 12.50 H new ATOM 85 N CYS A 29 -3.719 3.775 -5.759 1.00 12.50 N ATOM 86 CA CYS A 29 -2.743 2.781 -6.237 1.00 12.50 C ATOM 87 C CYS A 29 -2.482 2.874 -7.740 1.00 12.50 C ATOM 88 O CYS A 29 -2.134 1.874 -8.374 1.00 12.50 O ATOM 89 CB CYS A 29 -3.238 1.369 -5.896 1.00 12.50 C ATOM 90 SG CYS A 29 -4.148 0.646 -7.320 1.00 12.50 S ATOM 0 H CYS A 29 -4.573 3.374 -5.372 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.801 2.994 -5.732 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.392 0.733 -5.637 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.888 1.406 -5.022 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.360 0.351 -6.956 1.00 12.50 H new ATOM 95 N PHE A 30 -2.655 4.057 -8.315 1.00 12.50 N ATOM 96 CA PHE A 30 -2.452 4.237 -9.746 1.00 12.50 C ATOM 97 C PHE A 30 -3.457 3.383 -10.507 1.00 12.50 C ATOM 98 O PHE A 30 -3.553 3.457 -11.733 1.00 12.50 O ATOM 99 CB PHE A 30 -1.026 3.853 -10.160 1.00 16.66 C ATOM 100 CG PHE A 30 -0.551 4.803 -11.241 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.017 6.035 -10.888 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.681 4.455 -12.593 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.457 6.915 -11.886 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.241 5.337 -13.589 1.00 50.00 C ATOM 105 CZ PHE A 30 0.328 6.566 -13.234 1.00 50.00 C ATOM 0 H PHE A 30 -2.934 4.902 -7.816 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.599 5.290 -9.986 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.359 3.899 -9.299 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.004 2.826 -10.525 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.116 6.306 -9.847 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -1.120 3.507 -12.867 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.896 7.863 -11.614 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.341 5.069 -14.630 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.668 7.245 -14.002 1.00 50.00 H new ATOM 115 N CYS A 31 -4.231 2.596 -9.755 1.00 12.50 N ATOM 116 CA CYS A 31 -5.256 1.758 -10.349 1.00 12.50 C ATOM 117 C CYS A 31 -6.374 2.663 -10.861 1.00 12.50 C ATOM 118 O CYS A 31 -7.427 2.195 -11.290 1.00 12.50 O ATOM 119 CB CYS A 31 -5.836 0.775 -9.311 1.00 12.50 C ATOM 120 SG CYS A 31 -4.684 0.513 -7.909 1.00 12.50 S ATOM 0 H CYS A 31 -4.162 2.527 -8.740 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.819 1.178 -11.162 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.784 1.159 -8.936 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.047 -0.180 -9.792 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.503 -0.762 -7.729 1.00 12.50 H new ATOM 125 N ARG A 32 -6.122 3.969 -10.763 1.00 12.50 N ATOM 126 CA ARG A 32 -7.067 5.007 -11.159 1.00 12.50 C ATOM 127 C ARG A 32 -8.401 4.844 -10.425 1.00 12.50 C ATOM 128 O ARG A 32 -9.433 5.381 -10.834 1.00 12.50 O ATOM 129 CB ARG A 32 -7.233 5.110 -12.690 1.00 12.50 C ATOM 130 CG ARG A 32 -7.923 3.881 -13.289 1.00 12.50 C ATOM 131 CD ARG A 32 -8.099 4.086 -14.797 1.00 50.00 C ATOM 132 NE ARG A 32 -6.861 4.600 -15.389 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.843 3.796 -15.703 1.00 50.00 C ATOM 134 NH1 ARG A 32 -5.920 2.507 -15.496 1.00 50.00 N ATOM 135 NH2 ARG A 32 -4.758 4.306 -16.217 1.00 50.00 N ATOM 0 H ARG A 32 -5.243 4.338 -10.401 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.646 5.964 -10.852 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.813 6.001 -12.930 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -6.253 5.233 -13.151 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -7.329 2.987 -13.098 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -8.893 3.727 -12.815 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -8.372 3.142 -15.270 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -8.916 4.783 -14.983 1.00 50.00 H new ATOM 0 HE ARG A 32 -6.775 5.601 -15.566 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -6.765 2.105 -15.090 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -5.135 1.903 -15.740 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -4.693 5.311 -16.376 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -3.975 3.699 -16.460 1.00 50.00 H new ATOM 149 N ASN A 33 -8.326 4.163 -9.280 1.00 12.50 N ATOM 150 CA ASN A 33 -9.469 3.986 -8.391 1.00 12.50 C ATOM 151 C ASN A 33 -8.970 4.242 -6.967 1.00 12.50 C ATOM 152 O ASN A 33 -7.762 4.366 -6.759 1.00 12.50 O ATOM 153 CB ASN A 33 -10.126 2.595 -8.524 1.00 12.50 C ATOM 154 CG ASN A 33 -9.096 1.470 -8.559 1.00 12.50 C ATOM 155 OD1 ASN A 33 -8.786 0.949 -9.630 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.584 1.030 -7.449 1.00 50.00 N ATOM 0 H ASN A 33 -7.470 3.720 -8.946 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.256 4.690 -8.661 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.807 2.436 -7.688 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.726 2.564 -9.434 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.924 0.252 -7.465 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.842 1.462 -6.562 1.00 50.00 H new ATOM 163 N VAL A 34 -9.873 4.393 -6.000 1.00 12.50 N ATOM 164 CA VAL A 34 -9.439 4.721 -4.630 1.00 12.50 C ATOM 165 C VAL A 34 -9.653 3.610 -3.609 1.00 12.50 C ATOM 166 O VAL A 34 -10.147 2.522 -3.916 1.00 12.50 O ATOM 167 CB VAL A 34 -10.173 5.985 -4.163 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.291 5.633 -3.172 1.00 12.50 C ATOM 169 CG2 VAL A 34 -9.181 6.940 -3.487 1.00 12.50 C ATOM 0 H VAL A 34 -10.881 4.299 -6.125 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.361 4.872 -4.683 1.00 12.50 H new ATOM 0 HB VAL A 34 -10.616 6.465 -5.036 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.797 6.545 -2.855 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -12.008 4.969 -3.654 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.863 5.135 -2.302 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -9.706 7.836 -3.157 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.729 6.446 -2.626 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -8.401 7.217 -4.197 1.00 12.50 H new ATOM 179 N SER A 35 -9.270 3.953 -2.380 1.00 12.50 N ATOM 180 CA SER A 35 -9.377 3.075 -1.226 1.00 12.50 C ATOM 181 C SER A 35 -10.822 2.669 -0.977 1.00 12.50 C ATOM 182 O SER A 35 -11.540 3.348 -0.245 1.00 12.50 O ATOM 183 CB SER A 35 -8.861 3.821 0.010 1.00 12.50 C ATOM 184 OG SER A 35 -9.227 3.121 1.196 1.00 12.50 O ATOM 0 H SER A 35 -8.870 4.865 -2.159 1.00 12.50 H new ATOM 0 HA SER A 35 -8.789 2.178 -1.418 1.00 12.50 H new ATOM 0 HB2 SER A 35 -7.777 3.920 -0.042 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.273 4.830 0.033 1.00 12.50 H new ATOM 0 HG SER A 35 -8.891 3.606 1.979 1.00 12.50 H new ATOM 190 N TYR A 36 -11.246 1.558 -1.571 1.00 12.50 N ATOM 191 CA TYR A 36 -12.615 1.089 -1.366 1.00 12.50 C ATOM 192 C TYR A 36 -12.863 0.894 0.128 1.00 12.50 C ATOM 193 O TYR A 36 -13.912 1.271 0.656 1.00 12.50 O ATOM 194 CB TYR A 36 -12.868 -0.240 -2.097 1.00 12.50 C ATOM 195 CG TYR A 36 -11.836 -0.467 -3.179 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.933 0.205 -4.405 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.784 -1.359 -2.951 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.974 -0.021 -5.400 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.827 -1.581 -3.943 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.920 -0.915 -5.166 1.00 12.50 C ATOM 201 OH TYR A 36 -8.977 -1.145 -6.147 1.00 12.50 O ATOM 0 H TYR A 36 -10.677 0.975 -2.185 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.296 1.838 -1.771 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.839 -1.063 -1.383 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.866 -0.234 -2.536 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.745 0.895 -4.582 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.711 -1.877 -2.006 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -11.046 0.493 -6.347 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.014 -2.269 -3.764 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.316 -1.790 -5.820 1.00 12.50 H new ATOM 211 N GLY A 37 -11.879 0.305 0.797 1.00 16.66 N ATOM 212 CA GLY A 37 -11.962 0.056 2.234 1.00 16.66 C ATOM 213 C GLY A 37 -10.578 -0.260 2.793 1.00 16.66 C ATOM 214 O GLY A 37 -9.747 0.640 2.939 1.00 16.66 O ATOM 0 H GLY A 37 -11.010 -0.011 0.366 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.376 0.929 2.739 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.640 -0.775 2.428 1.00 16.66 H new ATOM 218 N PRO A 38 -10.312 -1.512 3.088 1.00 12.50 N ATOM 219 CA PRO A 38 -8.989 -1.956 3.622 1.00 12.50 C ATOM 220 C PRO A 38 -7.833 -1.338 2.836 1.00 12.50 C ATOM 221 O PRO A 38 -7.581 -1.719 1.689 1.00 12.50 O ATOM 222 CB PRO A 38 -9.026 -3.475 3.439 1.00 50.00 C ATOM 223 CG PRO A 38 -10.466 -3.850 3.455 1.00 50.00 C ATOM 224 CD PRO A 38 -11.248 -2.639 2.947 1.00 50.00 C ATOM 0 HA PRO A 38 -8.829 -1.652 4.657 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.556 -3.767 2.500 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -8.482 -3.979 4.238 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -10.646 -4.719 2.821 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.783 -4.119 4.462 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.556 -2.772 1.910 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.154 -2.478 3.531 1.00 50.00 H new ATOM 232 N MET A 39 -7.154 -0.371 3.445 1.00 12.50 N ATOM 233 CA MET A 39 -6.048 0.301 2.772 1.00 12.50 C ATOM 234 C MET A 39 -4.784 0.306 3.617 1.00 12.50 C ATOM 235 O MET A 39 -4.782 -0.109 4.775 1.00 12.50 O ATOM 236 CB MET A 39 -6.435 1.747 2.454 1.00 12.50 C ATOM 237 CG MET A 39 -6.395 1.969 0.943 1.00 12.50 C ATOM 238 SD MET A 39 -5.489 3.492 0.578 1.00 12.50 S ATOM 239 CE MET A 39 -5.574 3.366 -1.221 1.00 12.50 C ATOM 0 H MET A 39 -7.346 -0.039 4.390 1.00 12.50 H new ATOM 0 HA MET A 39 -5.844 -0.252 1.855 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.433 1.959 2.836 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.751 2.435 2.951 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.915 1.122 0.453 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.409 2.033 0.548 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.696 3.839 -1.661 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.604 2.316 -1.511 1.00 12.50 H new ATOM 0 HE3 MET A 39 -6.474 3.867 -1.579 1.00 12.50 H new ATOM 249 N VAL A 40 -3.709 0.787 3.003 1.00 12.50 N ATOM 250 CA VAL A 40 -2.415 0.859 3.662 1.00 12.50 C ATOM 251 C VAL A 40 -1.523 1.876 2.951 1.00 12.50 C ATOM 252 O VAL A 40 -1.683 2.118 1.753 1.00 12.50 O ATOM 253 CB VAL A 40 -1.755 -0.518 3.617 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.528 -0.915 2.153 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.414 -0.469 4.360 1.00 12.50 C ATOM 0 H VAL A 40 -3.711 1.134 2.044 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.552 1.171 4.697 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.399 -1.254 4.098 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.057 -1.897 2.111 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.485 -0.949 1.633 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.880 -0.181 1.673 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.056 -1.452 4.327 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.239 0.262 3.884 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.583 -0.182 5.398 1.00 12.50 H new ATOM 265 N ALA A 41 -0.580 2.460 3.688 1.00 12.50 N ATOM 266 CA ALA A 41 0.337 3.440 3.109 1.00 12.50 C ATOM 267 C ALA A 41 1.691 2.795 2.825 1.00 12.50 C ATOM 268 O ALA A 41 2.161 1.962 3.598 1.00 12.50 O ATOM 269 CB ALA A 41 0.518 4.619 4.069 1.00 50.00 C ATOM 0 H ALA A 41 -0.431 2.274 4.680 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.086 3.802 2.172 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.203 5.344 3.629 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.447 5.093 4.249 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.927 4.260 5.013 1.00 50.00 H new ATOM 275 N CYS A 42 2.311 3.181 1.708 1.00 12.50 N ATOM 276 CA CYS A 42 3.612 2.625 1.334 1.00 12.50 C ATOM 277 C CYS A 42 4.593 2.701 2.508 1.00 12.50 C ATOM 278 O CYS A 42 5.134 3.766 2.813 1.00 12.50 O ATOM 279 CB CYS A 42 4.193 3.380 0.121 1.00 12.50 C ATOM 280 SG CYS A 42 5.213 2.206 -0.926 1.00 12.50 S ATOM 0 H CYS A 42 1.938 3.869 1.053 1.00 12.50 H new ATOM 0 HA CYS A 42 3.466 1.579 1.066 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.386 3.806 -0.475 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.812 4.211 0.460 1.00 12.50 H new ATOM 0 HG CYS A 42 6.468 2.316 -0.604 1.00 12.50 H new ATOM 285 N ASP A 43 4.821 1.555 3.152 1.00 12.50 N ATOM 286 CA ASP A 43 5.744 1.482 4.283 1.00 12.50 C ATOM 287 C ASP A 43 7.180 1.465 3.769 1.00 12.50 C ATOM 288 O ASP A 43 8.027 0.721 4.265 1.00 12.50 O ATOM 289 CB ASP A 43 5.473 0.216 5.102 1.00 12.50 C ATOM 290 CG ASP A 43 6.163 0.314 6.460 1.00 12.50 C ATOM 291 OD1 ASP A 43 5.668 1.048 7.301 1.00 12.50 O ATOM 292 OD2 ASP A 43 7.177 -0.341 6.639 1.00 12.50 O ATOM 0 H ASP A 43 4.380 0.668 2.910 1.00 12.50 H new ATOM 0 HA ASP A 43 5.597 2.354 4.921 1.00 12.50 H new ATOM 0 HB2 ASP A 43 4.400 0.085 5.239 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.835 -0.660 4.563 1.00 12.50 H new ATOM 297 N ASN A 44 7.429 2.282 2.753 1.00 12.50 N ATOM 298 CA ASN A 44 8.748 2.365 2.140 1.00 12.50 C ATOM 299 C ASN A 44 9.369 3.747 2.358 1.00 12.50 C ATOM 300 O ASN A 44 8.685 4.763 2.236 1.00 12.50 O ATOM 301 CB ASN A 44 8.603 2.108 0.642 1.00 12.50 C ATOM 302 CG ASN A 44 9.963 1.951 -0.014 1.00 12.50 C ATOM 303 OD1 ASN A 44 10.513 0.858 -0.049 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.537 2.986 -0.550 1.00 12.50 N ATOM 0 H ASN A 44 6.732 2.898 2.335 1.00 12.50 H new ATOM 0 HA ASN A 44 9.400 1.622 2.598 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.010 1.208 0.479 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.064 2.934 0.178 1.00 12.50 H new ATOM 0 HD21 ASN A 44 11.447 2.888 -1.001 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.078 3.896 -0.520 1.00 12.50 H new ATOM 311 N PRO A 45 10.647 3.804 2.653 1.00 12.50 N ATOM 312 CA PRO A 45 11.368 5.100 2.867 1.00 12.50 C ATOM 313 C PRO A 45 11.186 6.040 1.676 1.00 12.50 C ATOM 314 O PRO A 45 11.433 7.244 1.772 1.00 12.50 O ATOM 315 CB PRO A 45 12.834 4.685 3.020 1.00 25.00 C ATOM 316 CG PRO A 45 12.803 3.250 3.432 1.00 25.00 C ATOM 317 CD PRO A 45 11.540 2.649 2.821 1.00 25.00 C ATOM 0 HA PRO A 45 10.993 5.648 3.731 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.377 4.813 2.084 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.339 5.297 3.768 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.691 2.726 3.079 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.789 3.159 4.518 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.749 2.163 1.868 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.100 1.895 3.473 1.00 25.00 H new ATOM 325 N ALA A 46 10.739 5.470 0.559 1.00 12.50 N ATOM 326 CA ALA A 46 10.498 6.234 -0.658 1.00 12.50 C ATOM 327 C ALA A 46 9.048 6.043 -1.108 1.00 12.50 C ATOM 328 O ALA A 46 8.200 6.889 -0.828 1.00 12.50 O ATOM 329 CB ALA A 46 11.458 5.784 -1.764 1.00 50.00 C ATOM 0 H ALA A 46 10.536 4.474 0.474 1.00 12.50 H new ATOM 0 HA ALA A 46 10.672 7.291 -0.455 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.268 6.362 -2.668 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.486 5.944 -1.440 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.303 4.725 -1.971 1.00 50.00 H new ATOM 335 N CYS A 47 8.771 4.921 -1.789 1.00 12.50 N ATOM 336 CA CYS A 47 7.413 4.615 -2.264 1.00 12.50 C ATOM 337 C CYS A 47 6.796 5.833 -2.975 1.00 12.50 C ATOM 338 O CYS A 47 6.312 6.760 -2.323 1.00 12.50 O ATOM 339 CB CYS A 47 6.518 4.225 -1.077 1.00 12.50 C ATOM 340 SG CYS A 47 6.090 2.425 -1.104 1.00 12.50 S ATOM 0 H CYS A 47 9.467 4.213 -2.023 1.00 12.50 H new ATOM 0 HA CYS A 47 7.480 3.786 -2.968 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.027 4.464 -0.143 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.603 4.817 -1.101 1.00 12.50 H new ATOM 345 N PRO A 48 6.798 5.845 -4.286 1.00 12.50 N ATOM 346 CA PRO A 48 6.234 6.969 -5.099 1.00 12.50 C ATOM 347 C PRO A 48 4.941 7.556 -4.515 1.00 12.50 C ATOM 348 O PRO A 48 4.677 8.749 -4.663 1.00 12.50 O ATOM 349 CB PRO A 48 5.981 6.313 -6.455 1.00 25.00 C ATOM 350 CG PRO A 48 7.042 5.269 -6.575 1.00 25.00 C ATOM 351 CD PRO A 48 7.348 4.785 -5.151 1.00 25.00 C ATOM 0 HA PRO A 48 6.910 7.823 -5.137 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.985 5.873 -6.502 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.047 7.040 -7.265 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.703 4.443 -7.200 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.936 5.678 -7.045 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.880 3.822 -4.948 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.419 4.658 -4.994 1.00 25.00 H new ATOM 359 N PHE A 49 4.148 6.715 -3.850 1.00 12.50 N ATOM 360 CA PHE A 49 2.894 7.167 -3.243 1.00 12.50 C ATOM 361 C PHE A 49 2.819 6.694 -1.789 1.00 12.50 C ATOM 362 O PHE A 49 3.725 6.018 -1.311 1.00 12.50 O ATOM 363 CB PHE A 49 1.701 6.625 -4.043 1.00 50.00 C ATOM 364 CG PHE A 49 1.224 7.678 -5.016 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.431 8.741 -4.570 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.576 7.587 -6.369 1.00 50.00 C ATOM 367 CE1 PHE A 49 -0.013 9.712 -5.475 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.134 8.560 -7.274 1.00 50.00 C ATOM 369 CZ PHE A 49 0.340 9.622 -6.827 1.00 50.00 C ATOM 0 H PHE A 49 4.349 5.724 -3.718 1.00 12.50 H new ATOM 0 HA PHE A 49 2.860 8.256 -3.259 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.991 5.722 -4.581 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.893 6.347 -3.367 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.161 8.812 -3.527 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.188 6.767 -6.714 1.00 50.00 H new ATOM 0 HE1 PHE A 49 -0.628 10.530 -5.131 1.00 50.00 H new ATOM 0 HE2 PHE A 49 1.406 8.491 -8.317 1.00 50.00 H new ATOM 0 HZ PHE A 49 -0.001 10.372 -7.525 1.00 50.00 H new ATOM 379 N GLU A 50 1.744 7.061 -1.089 1.00 12.50 N ATOM 380 CA GLU A 50 1.585 6.668 0.314 1.00 12.50 C ATOM 381 C GLU A 50 0.150 6.237 0.606 1.00 12.50 C ATOM 382 O GLU A 50 -0.332 6.374 1.732 1.00 12.50 O ATOM 383 CB GLU A 50 1.976 7.834 1.231 1.00 12.50 C ATOM 384 CG GLU A 50 3.504 7.951 1.292 1.00 12.50 C ATOM 385 CD GLU A 50 3.934 8.812 2.484 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.119 9.580 2.970 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.078 8.688 2.890 1.00 12.50 O ATOM 0 H GLU A 50 0.979 7.622 -1.464 1.00 12.50 H new ATOM 0 HA GLU A 50 2.241 5.819 0.505 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.545 8.763 0.859 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.573 7.674 2.231 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.947 6.958 1.376 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.877 8.390 0.367 1.00 12.50 H new ATOM 394 N TRP A 51 -0.524 5.709 -0.411 1.00 12.50 N ATOM 395 CA TRP A 51 -1.902 5.248 -0.259 1.00 12.50 C ATOM 396 C TRP A 51 -2.213 4.181 -1.313 1.00 12.50 C ATOM 397 O TRP A 51 -2.274 4.477 -2.507 1.00 12.50 O ATOM 398 CB TRP A 51 -2.872 6.425 -0.416 1.00 12.50 C ATOM 399 CG TRP A 51 -2.886 7.263 0.828 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.371 8.510 0.929 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.440 6.945 2.140 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.571 8.977 2.215 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.226 8.048 3.000 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.100 5.818 2.664 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.652 8.036 4.328 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.530 5.802 4.001 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.306 6.908 4.830 1.00 12.50 C ATOM 0 H TRP A 51 -0.140 5.589 -1.348 1.00 12.50 H new ATOM 0 HA TRP A 51 -2.022 4.818 0.736 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.577 7.035 -1.270 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.875 6.052 -0.622 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.882 9.053 0.133 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.272 9.895 2.544 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.277 4.959 2.034 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.478 8.892 4.963 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -5.036 4.932 4.392 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.639 6.889 5.857 1.00 12.50 H new ATOM 418 N PHE A 52 -2.389 2.936 -0.864 1.00 12.50 N ATOM 419 CA PHE A 52 -2.674 1.824 -1.775 1.00 12.50 C ATOM 420 C PHE A 52 -3.760 0.928 -1.187 1.00 12.50 C ATOM 421 O PHE A 52 -3.909 0.855 0.031 1.00 12.50 O ATOM 422 CB PHE A 52 -1.397 1.014 -2.026 1.00 12.50 C ATOM 423 CG PHE A 52 -0.284 1.956 -2.424 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.232 2.855 -1.483 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.227 1.940 -3.729 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.252 3.736 -1.842 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.255 2.825 -4.087 1.00 12.50 C ATOM 428 CZ PHE A 52 1.765 3.722 -3.142 1.00 12.50 C ATOM 0 H PHE A 52 -2.340 2.673 0.120 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.029 2.226 -2.724 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.119 0.462 -1.128 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.567 0.279 -2.813 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.161 2.866 -0.477 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.170 1.248 -4.457 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.646 4.430 -1.114 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.652 2.814 -5.091 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.556 4.404 -3.417 1.00 12.50 H new ATOM 438 N HIS A 53 -4.522 0.258 -2.060 1.00 12.50 N ATOM 439 CA HIS A 53 -5.608 -0.610 -1.615 1.00 12.50 C ATOM 440 C HIS A 53 -5.221 -2.070 -1.717 1.00 12.50 C ATOM 441 O HIS A 53 -4.212 -2.415 -2.323 1.00 12.50 O ATOM 442 CB HIS A 53 -6.901 -0.410 -2.434 1.00 12.50 C ATOM 443 CG HIS A 53 -6.838 0.757 -3.401 1.00 12.50 C ATOM 444 ND1 HIS A 53 -7.911 1.047 -4.225 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.877 1.703 -3.709 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.576 2.109 -4.973 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.351 2.546 -4.701 1.00 12.50 N ATOM 0 H HIS A 53 -4.404 0.303 -3.072 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.794 -0.334 -0.577 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.111 -1.322 -2.993 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.734 -0.257 -1.748 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.798 0.544 -4.258 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -4.904 1.774 -3.246 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -8.226 2.557 -5.710 1.00 12.50 H new ATOM 456 N TYR A 54 -6.052 -2.921 -1.126 1.00 12.50 N ATOM 457 CA TYR A 54 -5.812 -4.354 -1.149 1.00 12.50 C ATOM 458 C TYR A 54 -6.339 -4.948 -2.450 1.00 12.50 C ATOM 459 O TYR A 54 -5.901 -6.018 -2.876 1.00 12.50 O ATOM 460 CB TYR A 54 -6.479 -5.017 0.059 1.00 12.50 C ATOM 461 CG TYR A 54 -5.977 -4.392 1.355 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.961 -3.418 1.345 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.540 -4.788 2.568 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.520 -2.853 2.547 1.00 12.50 C ATOM 465 CE2 TYR A 54 -6.100 -4.220 3.767 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.091 -3.253 3.758 1.00 50.00 C ATOM 467 OH TYR A 54 -4.662 -2.690 4.942 1.00 50.00 O ATOM 0 H TYR A 54 -6.896 -2.641 -0.626 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.739 -4.539 -1.094 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.561 -4.907 -0.010 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.267 -6.086 0.058 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.521 -3.106 0.409 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.319 -5.536 2.581 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.738 -2.108 2.539 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.541 -4.529 4.703 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.954 -1.756 4.985 1.00 50.00 H new ATOM 477 N GLY A 55 -7.254 -4.224 -3.093 1.00 12.50 N ATOM 478 CA GLY A 55 -7.805 -4.659 -4.369 1.00 12.50 C ATOM 479 C GLY A 55 -6.836 -4.261 -5.476 1.00 12.50 C ATOM 480 O GLY A 55 -6.715 -4.940 -6.496 1.00 12.50 O ATOM 0 H GLY A 55 -7.626 -3.338 -2.751 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.956 -5.738 -4.368 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.780 -4.201 -4.536 1.00 12.50 H new ATOM 484 N CYS A 56 -6.123 -3.158 -5.230 1.00 12.50 N ATOM 485 CA CYS A 56 -5.121 -2.657 -6.164 1.00 12.50 C ATOM 486 C CYS A 56 -3.881 -3.555 -6.104 1.00 12.50 C ATOM 487 O CYS A 56 -3.285 -3.878 -7.131 1.00 12.50 O ATOM 488 CB CYS A 56 -4.736 -1.217 -5.777 1.00 12.50 C ATOM 489 SG CYS A 56 -4.704 -0.111 -7.243 1.00 12.50 S ATOM 0 H CYS A 56 -6.225 -2.595 -4.386 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.526 -2.663 -7.176 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.448 -0.833 -5.046 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.757 -1.217 -5.299 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.472 0.170 -7.548 1.00 12.50 H new ATOM 494 N VAL A 57 -3.506 -3.952 -4.884 1.00 12.50 N ATOM 495 CA VAL A 57 -2.338 -4.810 -4.679 1.00 12.50 C ATOM 496 C VAL A 57 -2.753 -6.224 -4.281 1.00 12.50 C ATOM 497 O VAL A 57 -3.666 -6.800 -4.876 1.00 12.50 O ATOM 498 CB VAL A 57 -1.437 -4.223 -3.592 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.007 -2.808 -3.973 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.198 -4.193 -2.268 1.00 12.50 C ATOM 0 H VAL A 57 -3.994 -3.693 -4.026 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.793 -4.860 -5.622 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.547 -4.844 -3.489 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.366 -2.400 -3.192 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.459 -2.835 -4.915 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.889 -2.177 -4.085 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.559 -3.775 -1.490 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.090 -3.576 -2.375 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.489 -5.207 -1.993 1.00 12.50 H new ATOM 510 N GLY A 58 -2.067 -6.781 -3.272 1.00 12.50 N ATOM 511 CA GLY A 58 -2.366 -8.138 -2.813 1.00 12.50 C ATOM 512 C GLY A 58 -2.068 -8.320 -1.321 1.00 12.50 C ATOM 513 O GLY A 58 -0.911 -8.430 -0.926 1.00 12.50 O ATOM 0 H GLY A 58 -1.312 -6.317 -2.767 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.416 -8.361 -3.003 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.779 -8.853 -3.389 1.00 12.50 H new ATOM 517 N LEU A 59 -3.130 -8.378 -0.513 1.00 12.50 N ATOM 518 CA LEU A 59 -3.004 -8.577 0.932 1.00 12.50 C ATOM 519 C LEU A 59 -4.366 -8.447 1.616 1.00 12.50 C ATOM 520 O LEU A 59 -5.394 -8.287 0.955 1.00 12.50 O ATOM 521 CB LEU A 59 -2.001 -7.598 1.592 1.00 12.50 C ATOM 522 CG LEU A 59 -1.961 -6.217 0.908 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.297 -5.860 0.268 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.645 -5.155 1.961 1.00 12.50 C ATOM 0 H LEU A 59 -4.093 -8.289 -0.839 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.615 -9.586 1.067 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.266 -7.469 2.641 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -1.004 -8.038 1.567 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.200 -6.253 0.129 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.225 -4.879 -0.202 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.551 -6.606 -0.485 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.073 -5.839 1.033 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.614 -4.173 1.489 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.417 -5.164 2.730 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.678 -5.370 2.416 1.00 12.50 H new ATOM 536 N LYS A 60 -4.361 -8.525 2.947 1.00 12.50 N ATOM 537 CA LYS A 60 -5.589 -8.423 3.730 1.00 12.50 C ATOM 538 C LYS A 60 -5.287 -7.826 5.104 1.00 12.50 C ATOM 539 O LYS A 60 -4.470 -8.361 5.856 1.00 12.50 O ATOM 540 CB LYS A 60 -6.203 -9.818 3.890 1.00 50.00 C ATOM 541 CG LYS A 60 -7.551 -9.719 4.615 1.00 50.00 C ATOM 542 CD LYS A 60 -8.157 -11.121 4.763 1.00 50.00 C ATOM 543 CE LYS A 60 -7.220 -12.018 5.586 1.00 50.00 C ATOM 544 NZ LYS A 60 -6.695 -11.251 6.750 1.00 50.00 N ATOM 0 H LYS A 60 -3.518 -8.659 3.505 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.294 -7.772 3.214 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.340 -10.278 2.911 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -5.525 -10.460 4.452 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.416 -9.264 5.596 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -8.230 -9.075 4.056 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -9.130 -11.055 5.250 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -8.322 -11.560 3.779 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -7.756 -12.902 5.931 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -6.395 -12.367 4.965 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -6.383 -11.912 7.489 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -5.890 -10.667 6.446 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -7.445 -10.638 7.128 1.00 50.00 H new ATOM 558 N GLN A 61 -5.947 -6.710 5.418 1.00 12.50 N ATOM 559 CA GLN A 61 -5.747 -6.025 6.699 1.00 12.50 C ATOM 560 C GLN A 61 -4.277 -5.647 6.896 1.00 12.50 C ATOM 561 O GLN A 61 -3.823 -5.440 8.023 1.00 12.50 O ATOM 562 CB GLN A 61 -6.213 -6.911 7.859 1.00 25.00 C ATOM 563 CG GLN A 61 -6.704 -6.024 9.009 1.00 25.00 C ATOM 564 CD GLN A 61 -6.881 -6.860 10.269 1.00 50.00 C ATOM 565 OE1 GLN A 61 -5.901 -7.334 10.843 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.081 -7.072 10.738 1.00 50.00 N ATOM 0 H GLN A 61 -6.625 -6.260 4.803 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.342 -5.112 6.685 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -7.013 -7.573 7.528 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.395 -7.546 8.198 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -5.989 -5.222 9.192 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.649 -5.553 8.739 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -8.892 -6.678 10.261 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -8.207 -7.631 11.582 1.00 50.00 H new ATOM 575 N ALA A 62 -3.543 -5.557 5.788 1.00 12.50 N ATOM 576 CA ALA A 62 -2.125 -5.202 5.835 1.00 12.50 C ATOM 577 C ALA A 62 -1.348 -6.176 6.728 1.00 12.50 C ATOM 578 O ALA A 62 -1.117 -5.905 7.910 1.00 12.50 O ATOM 579 CB ALA A 62 -1.959 -3.763 6.350 1.00 50.00 C ATOM 0 H ALA A 62 -3.905 -5.724 4.849 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.720 -5.268 4.825 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.900 -3.508 6.382 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.478 -3.075 5.682 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.381 -3.684 7.352 1.00 50.00 H new ATOM 585 N PRO A 63 -0.948 -7.301 6.184 1.00 16.66 N ATOM 586 CA PRO A 63 -0.181 -8.343 6.931 1.00 16.66 C ATOM 587 C PRO A 63 0.950 -7.755 7.774 1.00 16.66 C ATOM 588 O PRO A 63 1.438 -6.658 7.492 1.00 16.66 O ATOM 589 CB PRO A 63 0.379 -9.235 5.824 1.00 16.66 C ATOM 590 CG PRO A 63 -0.580 -9.107 4.691 1.00 16.66 C ATOM 591 CD PRO A 63 -1.194 -7.709 4.791 1.00 16.66 C ATOM 0 HA PRO A 63 -0.811 -8.872 7.646 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.379 -8.916 5.530 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.459 -10.270 6.156 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -0.071 -9.239 3.736 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -1.352 -9.874 4.749 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.729 -7.019 4.087 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -2.260 -7.726 4.564 1.00 16.66 H new ATOM 599 N LYS A 64 1.357 -8.504 8.805 1.00 25.00 N ATOM 600 CA LYS A 64 2.433 -8.079 9.705 1.00 25.00 C ATOM 601 C LYS A 64 2.344 -6.583 10.005 1.00 25.00 C ATOM 602 O LYS A 64 3.356 -5.933 10.273 1.00 25.00 O ATOM 603 CB LYS A 64 3.807 -8.418 9.100 1.00 25.00 C ATOM 604 CG LYS A 64 4.034 -7.629 7.804 1.00 25.00 C ATOM 605 CD LYS A 64 5.426 -7.944 7.250 1.00 25.00 C ATOM 606 CE LYS A 64 5.801 -6.924 6.173 1.00 25.00 C ATOM 607 NZ LYS A 64 4.812 -6.985 5.058 1.00 25.00 N ATOM 0 H LYS A 64 0.954 -9.412 9.037 1.00 25.00 H new ATOM 0 HA LYS A 64 2.317 -8.621 10.643 1.00 25.00 H new ATOM 0 HB2 LYS A 64 4.594 -8.185 9.817 1.00 25.00 H new ATOM 0 HB3 LYS A 64 3.868 -9.487 8.897 1.00 25.00 H new ATOM 0 HG2 LYS A 64 3.272 -7.889 7.070 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.941 -6.560 7.996 1.00 25.00 H new ATOM 0 HD2 LYS A 64 6.161 -7.923 8.055 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.441 -8.950 6.831 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.822 -5.921 6.599 1.00 25.00 H new ATOM 0 HE3 LYS A 64 6.803 -7.131 5.796 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 5.304 -6.858 4.150 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 4.335 -7.909 5.067 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 4.106 -6.231 5.178 1.00 25.00 H new ATOM 621 N GLY A 65 1.125 -6.047 9.957 1.00 25.00 N ATOM 622 CA GLY A 65 0.905 -4.630 10.218 1.00 25.00 C ATOM 623 C GLY A 65 1.462 -3.778 9.084 1.00 25.00 C ATOM 624 O GLY A 65 0.733 -3.012 8.452 1.00 25.00 O ATOM 0 H GLY A 65 0.278 -6.573 9.740 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.162 -4.438 10.333 1.00 25.00 H new ATOM 0 HA3 GLY A 65 1.382 -4.350 11.157 1.00 25.00 H new ATOM 628 N LYS A 66 2.758 -3.920 8.834 1.00 12.50 N ATOM 629 CA LYS A 66 3.417 -3.164 7.778 1.00 12.50 C ATOM 630 C LYS A 66 3.255 -3.858 6.430 1.00 12.50 C ATOM 631 O LYS A 66 3.444 -5.068 6.314 1.00 12.50 O ATOM 632 CB LYS A 66 4.913 -3.025 8.086 1.00 12.50 C ATOM 633 CG LYS A 66 5.121 -2.185 9.352 1.00 12.50 C ATOM 634 CD LYS A 66 6.627 -2.028 9.608 1.00 12.50 C ATOM 635 CE LYS A 66 6.871 -1.397 10.983 1.00 12.50 C ATOM 636 NZ LYS A 66 5.908 -0.282 11.204 1.00 12.50 N ATOM 0 H LYS A 66 3.372 -4.551 9.348 1.00 12.50 H new ATOM 0 HA LYS A 66 2.953 -2.179 7.731 1.00 12.50 H new ATOM 0 HB2 LYS A 66 5.357 -4.012 8.219 1.00 12.50 H new ATOM 0 HB3 LYS A 66 5.423 -2.557 7.244 1.00 12.50 H new ATOM 0 HG2 LYS A 66 4.655 -1.206 9.235 1.00 12.50 H new ATOM 0 HG3 LYS A 66 4.642 -2.666 10.205 1.00 12.50 H new ATOM 0 HD2 LYS A 66 7.115 -3.001 9.555 1.00 12.50 H new ATOM 0 HD3 LYS A 66 7.072 -1.406 8.831 1.00 12.50 H new ATOM 0 HE2 LYS A 66 6.757 -2.149 11.764 1.00 12.50 H new ATOM 0 HE3 LYS A 66 7.893 -1.025 11.046 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 6.271 0.348 11.947 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 5.791 0.255 10.321 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.989 -0.670 11.498 1.00 12.50 H new ATOM 650 N TRP A 67 2.930 -3.073 5.410 1.00 99.99 N ATOM 651 CA TRP A 67 2.777 -3.598 4.059 1.00 99.99 C ATOM 652 C TRP A 67 3.501 -2.677 3.094 1.00 99.99 C ATOM 653 O TRP A 67 3.728 -1.506 3.400 1.00 99.99 O ATOM 654 CB TRP A 67 1.295 -3.699 3.676 1.00 99.99 C ATOM 655 CG TRP A 67 1.156 -3.798 2.184 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.898 -2.755 1.361 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.272 -4.974 1.329 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.825 -3.218 0.061 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.054 -4.576 -0.012 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.532 -6.332 1.581 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.099 -5.490 -1.065 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.579 -7.255 0.523 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.361 -6.835 -0.797 1.00 99.99 C ATOM 0 H TRP A 67 2.767 -2.070 5.493 1.00 99.99 H new ATOM 0 HA TRP A 67 3.204 -4.600 4.013 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.847 -4.572 4.150 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.756 -2.826 4.043 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.770 -1.728 1.670 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.626 -2.627 -0.746 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.697 -6.668 2.594 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 0.932 -5.160 -2.080 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.784 -8.295 0.728 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.396 -7.551 -1.605 1.00 99.99 H new ATOM 674 N TYR A 68 3.863 -3.201 1.935 1.00 99.99 N ATOM 675 CA TYR A 68 4.559 -2.395 0.953 1.00 99.99 C ATOM 676 C TYR A 68 3.610 -1.971 -0.144 1.00 99.99 C ATOM 677 O TYR A 68 3.052 -2.798 -0.861 1.00 99.99 O ATOM 678 CB TYR A 68 5.747 -3.157 0.389 1.00 99.99 C ATOM 679 CG TYR A 68 6.901 -2.980 1.344 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.476 -1.713 1.513 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.387 -4.073 2.071 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.537 -1.540 2.408 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.450 -3.898 2.964 1.00 99.99 C ATOM 684 CZ TYR A 68 9.025 -2.632 3.132 1.00 99.99 C ATOM 685 OH TYR A 68 10.070 -2.461 4.015 1.00 99.99 O ATOM 0 H TYR A 68 3.689 -4.166 1.656 1.00 99.99 H new ATOM 0 HA TYR A 68 4.937 -1.495 1.438 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.504 -4.213 0.274 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.008 -2.781 -0.600 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.100 -0.870 0.952 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.943 -5.049 1.943 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.979 -0.563 2.540 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.828 -4.740 3.525 1.00 99.99 H new ATOM 0 HH TYR A 68 10.286 -3.319 4.437 1.00 99.99 H new ATOM 695 N CYS A 69 3.426 -0.662 -0.228 1.00 99.99 N ATOM 696 CA CYS A 69 2.531 -0.043 -1.195 1.00 99.99 C ATOM 697 C CYS A 69 2.380 -0.847 -2.487 1.00 99.99 C ATOM 698 O CYS A 69 1.310 -0.850 -3.091 1.00 99.99 O ATOM 699 CB CYS A 69 3.027 1.364 -1.518 1.00 99.99 C ATOM 700 SG CYS A 69 4.815 1.557 -1.103 1.00 99.99 S ATOM 0 H CYS A 69 3.899 0.008 0.379 1.00 99.99 H new ATOM 0 HA CYS A 69 1.544 -0.009 -0.735 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.873 1.572 -2.577 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.441 2.095 -0.961 1.00 99.99 H new ATOM 705 N SER A 70 3.442 -1.520 -2.909 1.00 99.99 N ATOM 706 CA SER A 70 3.392 -2.311 -4.135 1.00 99.99 C ATOM 707 C SER A 70 4.585 -3.255 -4.202 1.00 99.99 C ATOM 708 O SER A 70 5.534 -3.121 -3.428 1.00 99.99 O ATOM 709 CB SER A 70 3.405 -1.384 -5.353 1.00 99.99 C ATOM 710 OG SER A 70 3.018 -2.118 -6.507 1.00 99.99 O ATOM 0 H SER A 70 4.341 -1.536 -2.427 1.00 99.99 H new ATOM 0 HA SER A 70 2.473 -2.898 -4.135 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.724 -0.548 -5.195 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.400 -0.963 -5.493 1.00 99.99 H new ATOM 0 HG SER A 70 3.024 -1.526 -7.288 1.00 99.99 H new ATOM 716 N LYS A 71 4.533 -4.204 -5.136 1.00 99.99 N ATOM 717 CA LYS A 71 5.623 -5.157 -5.298 1.00 99.99 C ATOM 718 C LYS A 71 6.951 -4.411 -5.371 1.00 99.99 C ATOM 719 O LYS A 71 7.991 -4.927 -4.957 1.00 99.99 O ATOM 720 CB LYS A 71 5.413 -5.987 -6.566 1.00 99.99 C ATOM 721 CG LYS A 71 4.164 -6.857 -6.402 1.00 99.99 C ATOM 722 CD LYS A 71 4.042 -7.812 -7.593 1.00 99.99 C ATOM 723 CE LYS A 71 2.842 -8.743 -7.390 1.00 99.99 C ATOM 724 NZ LYS A 71 1.663 -7.950 -6.938 1.00 99.99 N ATOM 0 H LYS A 71 3.756 -4.331 -5.784 1.00 99.99 H new ATOM 0 HA LYS A 71 5.639 -5.830 -4.441 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.302 -5.331 -7.429 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.285 -6.614 -6.752 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.223 -7.424 -5.473 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.277 -6.228 -6.335 1.00 99.99 H new ATOM 0 HD2 LYS A 71 3.922 -7.244 -8.516 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.955 -8.398 -7.696 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.609 -9.261 -8.321 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.083 -9.508 -6.652 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 0.791 -8.480 -7.138 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.735 -7.774 -5.916 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 1.640 -7.042 -7.445 1.00 99.99 H new ATOM 738 N ASP A 72 6.893 -3.180 -5.874 1.00 99.99 N ATOM 739 CA ASP A 72 8.078 -2.339 -5.972 1.00 99.99 C ATOM 740 C ASP A 72 8.307 -1.631 -4.640 1.00 99.99 C ATOM 741 O ASP A 72 9.400 -1.680 -4.085 1.00 99.99 O ATOM 742 CB ASP A 72 7.904 -1.300 -7.086 1.00 99.99 C ATOM 743 CG ASP A 72 7.739 -1.986 -8.443 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.226 -3.096 -8.593 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.132 -1.386 -9.315 1.00 99.99 O ATOM 0 H ASP A 72 6.037 -2.745 -6.219 1.00 99.99 H new ATOM 0 HA ASP A 72 8.939 -2.964 -6.209 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.033 -0.679 -6.878 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.769 -0.637 -7.111 1.00 99.99 H new ATOM 750 N CYS A 73 7.250 -0.991 -4.129 1.00 12.50 N ATOM 751 CA CYS A 73 7.310 -0.286 -2.843 1.00 12.50 C ATOM 752 C CYS A 73 8.091 -1.130 -1.820 1.00 12.50 C ATOM 753 O CYS A 73 8.699 -0.594 -0.897 1.00 12.50 O ATOM 754 CB CYS A 73 5.873 -0.042 -2.355 1.00 12.50 C ATOM 755 SG CYS A 73 5.669 1.609 -1.517 1.00 12.50 S ATOM 0 H CYS A 73 6.340 -0.946 -4.587 1.00 12.50 H new ATOM 0 HA CYS A 73 7.824 0.668 -2.959 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.191 -0.101 -3.203 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.590 -0.834 -1.662 1.00 12.50 H new ATOM 0 HG CYS A 73 4.748 1.521 -0.604 1.00 12.50 H new ATOM 760 N LYS A 74 8.085 -2.456 -2.015 1.00 12.50 N ATOM 761 CA LYS A 74 8.809 -3.374 -1.129 1.00 12.50 C ATOM 762 C LYS A 74 10.279 -3.452 -1.533 1.00 12.50 C ATOM 763 O LYS A 74 11.171 -3.335 -0.692 1.00 12.50 O ATOM 764 CB LYS A 74 8.195 -4.781 -1.196 1.00 16.66 C ATOM 765 CG LYS A 74 8.987 -5.737 -0.291 1.00 16.66 C ATOM 766 CD LYS A 74 8.310 -7.112 -0.258 1.00 50.00 C ATOM 767 CE LYS A 74 8.975 -7.985 0.815 1.00 50.00 C ATOM 768 NZ LYS A 74 8.615 -9.415 0.593 1.00 50.00 N ATOM 0 H LYS A 74 7.587 -2.915 -2.778 1.00 12.50 H new ATOM 0 HA LYS A 74 8.731 -2.993 -0.111 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.152 -4.748 -0.881 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.207 -5.145 -2.224 1.00 16.66 H new ATOM 0 HG2 LYS A 74 10.009 -5.835 -0.658 1.00 16.66 H new ATOM 0 HG3 LYS A 74 9.048 -5.329 0.718 1.00 16.66 H new ATOM 0 HD2 LYS A 74 7.247 -7.001 -0.044 1.00 50.00 H new ATOM 0 HD3 LYS A 74 8.390 -7.592 -1.233 1.00 50.00 H new ATOM 0 HE2 LYS A 74 10.057 -7.862 0.778 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.652 -7.668 1.807 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 9.067 -10.004 1.321 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 7.582 -9.526 0.650 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 8.944 -9.714 -0.347 1.00 50.00 H new ATOM 782 N GLU A 75 10.518 -3.662 -2.826 1.00 12.50 N ATOM 783 CA GLU A 75 11.879 -3.765 -3.343 1.00 12.50 C ATOM 784 C GLU A 75 12.588 -2.414 -3.291 1.00 12.50 C ATOM 785 O GLU A 75 13.818 -2.352 -3.272 1.00 12.50 O ATOM 786 CB GLU A 75 11.845 -4.276 -4.787 1.00 50.00 C ATOM 787 CG GLU A 75 11.118 -5.626 -4.836 1.00 50.00 C ATOM 788 CD GLU A 75 10.812 -6.022 -6.283 1.00 50.00 C ATOM 789 OE1 GLU A 75 10.713 -5.137 -7.119 1.00 50.00 O ATOM 790 OE2 GLU A 75 10.674 -7.209 -6.532 1.00 50.00 O ATOM 0 H GLU A 75 9.789 -3.764 -3.532 1.00 12.50 H new ATOM 0 HA GLU A 75 12.432 -4.466 -2.718 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.338 -3.554 -5.427 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.860 -4.384 -5.170 1.00 50.00 H new ATOM 0 HG2 GLU A 75 11.733 -6.393 -4.366 1.00 50.00 H new ATOM 0 HG3 GLU A 75 10.191 -5.567 -4.266 1.00 50.00 H new ATOM 797 N ILE A 76 11.809 -1.334 -3.261 1.00 16.66 N ATOM 798 CA ILE A 76 12.381 0.007 -3.204 1.00 16.66 C ATOM 799 C ILE A 76 13.039 0.231 -1.844 1.00 16.66 C ATOM 800 O ILE A 76 14.026 0.960 -1.733 1.00 16.66 O ATOM 801 CB ILE A 76 11.290 1.060 -3.450 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.709 0.875 -4.857 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.891 2.466 -3.340 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.351 1.578 -4.959 1.00 50.00 C ATOM 0 H ILE A 76 10.789 -1.362 -3.275 1.00 16.66 H new ATOM 0 HA ILE A 76 13.137 0.105 -3.983 1.00 16.66 H new ATOM 0 HB ILE A 76 10.504 0.939 -2.705 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.395 1.282 -5.599 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.596 -0.187 -5.076 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.113 3.209 -3.515 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.309 2.606 -2.343 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.679 2.584 -4.083 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.945 1.442 -5.961 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.664 1.151 -4.228 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.476 2.642 -4.760 1.00 50.00 H new ATOM 816 N ALA A 77 12.495 -0.418 -0.814 1.00 50.00 N ATOM 817 CA ALA A 77 13.045 -0.303 0.533 1.00 50.00 C ATOM 818 C ALA A 77 14.293 -1.167 0.647 1.00 50.00 C ATOM 819 O ALA A 77 15.352 -0.699 1.068 1.00 50.00 O ATOM 820 CB ALA A 77 12.013 -0.761 1.571 1.00 50.00 C ATOM 0 H ALA A 77 11.679 -1.025 -0.888 1.00 50.00 H new ATOM 0 HA ALA A 77 13.299 0.740 0.722 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.437 -0.670 2.571 1.00 50.00 H new ATOM 0 HB2 ALA A 77 11.121 -0.138 1.497 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.746 -1.801 1.384 1.00 50.00 H new ATOM 826 N ASN A 78 14.153 -2.431 0.258 1.00 50.00 N ATOM 827 CA ASN A 78 15.265 -3.372 0.303 1.00 50.00 C ATOM 828 C ASN A 78 16.405 -2.888 -0.586 1.00 50.00 C ATOM 829 O ASN A 78 17.577 -3.084 -0.266 1.00 50.00 O ATOM 830 CB ASN A 78 14.793 -4.752 -0.165 1.00 50.00 C ATOM 831 CG ASN A 78 13.619 -5.225 0.690 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.433 -4.753 1.811 1.00 50.00 O ATOM 833 ND2 ASN A 78 12.810 -6.136 0.221 1.00 50.00 N ATOM 0 H ASN A 78 13.280 -2.826 -0.092 1.00 50.00 H new ATOM 0 HA ASN A 78 15.626 -3.441 1.329 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.495 -4.707 -1.212 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.613 -5.467 -0.098 1.00 50.00 H new ATOM 0 HD21 ASN A 78 12.023 -6.457 0.784 1.00 50.00 H new ATOM 0 HD22 ASN A 78 12.965 -6.526 -0.708 1.00 50.00 H new