USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 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 62:sc= 0.876 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.388 K(o=0.49,f=-2.9!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -3.11 K(o=-3.1,f=-4.9!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= -0.0126 USER MOD Single : A 56 GLN : amide:sc= -2.53 X(o=-2.5,f=-2.1!) USER MOD Single : A 57 ASN : amide:sc= -2.07 K(o=-2.1,f=-3.1) 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= -0.287 X(o=-0.29,f=-0.14) USER MOD Single : A 66 GLN : amide:sc= -0.698 K(o=-0.7,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0.153 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0308 USER MOD Single : A 84 HIS : no HD1:sc= -0.692 K(o=-0.69,f=-0.1) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -0.567 -19.641 -11.171 1.00 0.00 N ATOM 2 CA SER A 45 -0.911 -19.661 -9.719 1.00 0.00 C ATOM 3 C SER A 45 -2.011 -18.638 -9.421 1.00 0.00 C ATOM 4 O SER A 45 -2.933 -18.906 -8.673 1.00 0.00 O ATOM 5 CB SER A 45 0.382 -19.283 -9.000 1.00 0.00 C ATOM 6 OG SER A 45 0.127 -19.160 -7.607 1.00 0.00 O ATOM 0 HA SER A 45 -1.286 -20.632 -9.397 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.145 -20.042 -9.176 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.770 -18.344 -9.395 1.00 0.00 H new ATOM 0 HG SER A 45 0.956 -18.919 -7.143 1.00 0.00 H new ATOM 14 N ASP A 46 -1.918 -17.468 -10.002 1.00 0.00 N ATOM 15 CA ASP A 46 -2.954 -16.420 -9.759 1.00 0.00 C ATOM 16 C ASP A 46 -3.693 -16.091 -11.061 1.00 0.00 C ATOM 17 O ASP A 46 -4.893 -15.887 -11.067 1.00 0.00 O ATOM 18 CB ASP A 46 -2.180 -15.197 -9.250 1.00 0.00 C ATOM 19 CG ASP A 46 -1.139 -14.764 -10.287 1.00 0.00 C ATOM 20 OD1 ASP A 46 -0.167 -15.481 -10.457 1.00 0.00 O ATOM 21 OD2 ASP A 46 -1.332 -13.721 -10.892 1.00 0.00 O ATOM 0 H ASP A 46 -1.167 -17.194 -10.635 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.708 -16.746 -9.043 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.870 -14.377 -9.052 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.688 -15.435 -8.307 1.00 0.00 H new ATOM 26 N GLY A 47 -2.984 -16.040 -12.160 1.00 0.00 N ATOM 27 CA GLY A 47 -3.635 -15.726 -13.465 1.00 0.00 C ATOM 28 C GLY A 47 -2.643 -14.992 -14.369 1.00 0.00 C ATOM 29 O GLY A 47 -1.459 -14.945 -14.094 1.00 0.00 O ATOM 0 H GLY A 47 -1.978 -16.203 -12.208 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.970 -16.645 -13.946 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.520 -15.110 -13.303 1.00 0.00 H new ATOM 33 N ASP A 48 -3.120 -14.420 -15.445 1.00 0.00 N ATOM 34 CA ASP A 48 -2.212 -13.686 -16.376 1.00 0.00 C ATOM 35 C ASP A 48 -2.277 -12.181 -16.099 1.00 0.00 C ATOM 36 O ASP A 48 -2.100 -11.371 -16.989 1.00 0.00 O ATOM 37 CB ASP A 48 -2.746 -14.000 -17.777 1.00 0.00 C ATOM 38 CG ASP A 48 -1.846 -15.036 -18.454 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.637 -14.879 -18.382 1.00 0.00 O ATOM 40 OD2 ASP A 48 -2.380 -15.967 -19.032 1.00 0.00 O ATOM 0 H ASP A 48 -4.102 -14.430 -15.719 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.170 -13.984 -16.261 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.766 -14.378 -17.711 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.782 -13.089 -18.375 1.00 0.00 H new ATOM 45 N GLN A 49 -2.531 -11.806 -14.871 1.00 0.00 N ATOM 46 CA GLN A 49 -2.608 -10.351 -14.529 1.00 0.00 C ATOM 47 C GLN A 49 -1.254 -9.680 -14.776 1.00 0.00 C ATOM 48 O GLN A 49 -1.153 -8.723 -15.519 1.00 0.00 O ATOM 49 CB GLN A 49 -2.967 -10.301 -13.042 1.00 0.00 C ATOM 50 CG GLN A 49 -4.425 -10.728 -12.851 1.00 0.00 C ATOM 51 CD GLN A 49 -4.481 -12.212 -12.479 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.203 -12.975 -13.088 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.745 -12.653 -11.495 1.00 0.00 N ATOM 0 H GLN A 49 -2.688 -12.443 -14.090 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.343 -9.826 -15.139 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.308 -10.959 -12.476 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.819 -9.293 -12.656 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.890 -10.129 -12.068 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.989 -10.551 -13.767 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.139 -12.011 -10.984 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -3.776 -13.639 -11.237 1.00 0.00 H new ATOM 62 N CYS A 50 -0.215 -10.179 -14.155 1.00 0.00 N ATOM 63 CA CYS A 50 1.138 -9.579 -14.345 1.00 0.00 C ATOM 64 C CYS A 50 2.032 -10.539 -15.138 1.00 0.00 C ATOM 65 O CYS A 50 3.085 -10.943 -14.680 1.00 0.00 O ATOM 66 CB CYS A 50 1.681 -9.379 -12.930 1.00 0.00 C ATOM 67 SG CYS A 50 3.267 -8.511 -13.009 1.00 0.00 S ATOM 0 H CYS A 50 -0.247 -10.979 -13.523 1.00 0.00 H new ATOM 0 HA CYS A 50 1.105 -8.643 -14.903 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.970 -8.806 -12.334 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.806 -10.343 -12.437 1.00 0.00 H new ATOM 72 N ALA A 51 1.613 -10.907 -16.322 1.00 0.00 N ATOM 73 CA ALA A 51 2.426 -11.844 -17.154 1.00 0.00 C ATOM 74 C ALA A 51 3.403 -11.066 -18.042 1.00 0.00 C ATOM 75 O ALA A 51 4.605 -11.237 -17.951 1.00 0.00 O ATOM 76 CB ALA A 51 1.407 -12.596 -18.010 1.00 0.00 C ATOM 0 H ALA A 51 0.740 -10.598 -16.749 1.00 0.00 H new ATOM 0 HA ALA A 51 3.027 -12.518 -16.544 1.00 0.00 H new ATOM 0 HB1 ALA A 51 1.926 -13.307 -18.653 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.713 -13.131 -17.363 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.855 -11.886 -18.626 1.00 0.00 H new ATOM 82 N SER A 52 2.895 -10.221 -18.903 1.00 0.00 N ATOM 83 CA SER A 52 3.790 -9.435 -19.806 1.00 0.00 C ATOM 84 C SER A 52 4.095 -8.057 -19.205 1.00 0.00 C ATOM 85 O SER A 52 4.431 -7.126 -19.912 1.00 0.00 O ATOM 86 CB SER A 52 3.003 -9.285 -21.107 1.00 0.00 C ATOM 87 OG SER A 52 1.914 -8.395 -20.898 1.00 0.00 O ATOM 0 H SER A 52 1.898 -10.041 -19.020 1.00 0.00 H new ATOM 0 HA SER A 52 4.750 -9.929 -19.957 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.652 -8.905 -21.896 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.635 -10.257 -21.437 1.00 0.00 H new ATOM 0 HG SER A 52 1.408 -8.295 -21.731 1.00 0.00 H new ATOM 93 N SER A 53 3.985 -7.919 -17.903 1.00 0.00 N ATOM 94 CA SER A 53 4.273 -6.601 -17.243 1.00 0.00 C ATOM 95 C SER A 53 3.500 -5.459 -17.932 1.00 0.00 C ATOM 96 O SER A 53 4.056 -4.747 -18.744 1.00 0.00 O ATOM 97 CB SER A 53 5.782 -6.397 -17.397 1.00 0.00 C ATOM 98 OG SER A 53 6.123 -5.085 -16.967 1.00 0.00 O ATOM 0 H SER A 53 3.707 -8.665 -17.266 1.00 0.00 H new ATOM 0 HA SER A 53 3.963 -6.597 -16.198 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.323 -7.138 -16.808 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.076 -6.540 -18.437 1.00 0.00 H new ATOM 0 HG SER A 53 7.089 -4.950 -17.062 1.00 0.00 H new ATOM 104 N PRO A 54 2.238 -5.315 -17.585 1.00 0.00 N ATOM 105 CA PRO A 54 1.410 -4.241 -18.193 1.00 0.00 C ATOM 106 C PRO A 54 1.813 -2.862 -17.648 1.00 0.00 C ATOM 107 O PRO A 54 1.494 -1.844 -18.233 1.00 0.00 O ATOM 108 CB PRO A 54 -0.012 -4.597 -17.765 1.00 0.00 C ATOM 109 CG PRO A 54 0.147 -5.403 -16.517 1.00 0.00 C ATOM 110 CD PRO A 54 1.469 -6.118 -16.618 1.00 0.00 C ATOM 0 HA PRO A 54 1.526 -4.181 -19.275 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.605 -3.701 -17.582 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.526 -5.167 -18.539 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.123 -4.760 -15.637 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.670 -6.117 -16.412 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.971 -6.167 -15.652 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.342 -7.144 -16.963 1.00 0.00 H new ATOM 118 N CYS A 55 2.504 -2.822 -16.534 1.00 0.00 N ATOM 119 CA CYS A 55 2.919 -1.506 -15.951 1.00 0.00 C ATOM 120 C CYS A 55 3.815 -0.749 -16.938 1.00 0.00 C ATOM 121 O CYS A 55 4.821 -1.260 -17.393 1.00 0.00 O ATOM 122 CB CYS A 55 3.704 -1.847 -14.678 1.00 0.00 C ATOM 123 SG CYS A 55 2.670 -2.809 -13.541 1.00 0.00 S ATOM 0 H CYS A 55 2.798 -3.642 -16.004 1.00 0.00 H new ATOM 0 HA CYS A 55 2.060 -0.870 -15.738 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.599 -2.414 -14.935 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.037 -0.930 -14.191 1.00 0.00 H new ATOM 128 N GLN A 56 3.455 0.466 -17.269 1.00 0.00 N ATOM 129 CA GLN A 56 4.279 1.266 -18.227 1.00 0.00 C ATOM 130 C GLN A 56 5.118 2.307 -17.477 1.00 0.00 C ATOM 131 O GLN A 56 5.194 2.303 -16.264 1.00 0.00 O ATOM 132 CB GLN A 56 3.261 1.964 -19.133 1.00 0.00 C ATOM 133 CG GLN A 56 3.120 1.191 -20.446 1.00 0.00 C ATOM 134 CD GLN A 56 2.305 -0.081 -20.207 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.842 -1.171 -20.216 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.022 0.012 -19.991 1.00 0.00 N ATOM 0 H GLN A 56 2.624 0.940 -16.916 1.00 0.00 H new ATOM 0 HA GLN A 56 4.975 0.641 -18.787 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.295 2.025 -18.631 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.581 2.986 -19.335 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.631 1.813 -21.195 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.105 0.936 -20.837 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.571 0.927 -19.983 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.470 -0.830 -19.830 1.00 0.00 H new ATOM 145 N ASN A 57 5.742 3.205 -18.201 1.00 0.00 N ATOM 146 CA ASN A 57 6.580 4.273 -17.562 1.00 0.00 C ATOM 147 C ASN A 57 7.609 3.674 -16.595 1.00 0.00 C ATOM 148 O ASN A 57 7.933 4.266 -15.581 1.00 0.00 O ATOM 149 CB ASN A 57 5.590 5.165 -16.809 1.00 0.00 C ATOM 150 CG ASN A 57 4.925 6.128 -17.794 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.597 6.818 -18.534 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.623 6.205 -17.836 1.00 0.00 N ATOM 0 H ASN A 57 5.707 3.245 -19.220 1.00 0.00 H new ATOM 0 HA ASN A 57 7.151 4.828 -18.306 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.835 4.553 -16.315 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.107 5.724 -16.029 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.171 6.844 -18.490 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.058 5.626 -17.215 1.00 0.00 H new ATOM 159 N GLY A 58 8.133 2.515 -16.906 1.00 0.00 N ATOM 160 CA GLY A 58 9.152 1.883 -16.014 1.00 0.00 C ATOM 161 C GLY A 58 8.545 1.617 -14.636 1.00 0.00 C ATOM 162 O GLY A 58 9.192 1.793 -13.621 1.00 0.00 O ATOM 0 H GLY A 58 7.898 1.978 -17.741 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.503 0.949 -16.453 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.020 2.536 -15.919 1.00 0.00 H new ATOM 166 N GLY A 59 7.309 1.191 -14.596 1.00 0.00 N ATOM 167 CA GLY A 59 6.653 0.910 -13.286 1.00 0.00 C ATOM 168 C GLY A 59 6.876 -0.555 -12.906 1.00 0.00 C ATOM 169 O GLY A 59 7.068 -1.402 -13.758 1.00 0.00 O ATOM 0 H GLY A 59 6.725 1.026 -15.416 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.062 1.563 -12.515 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.586 1.122 -13.349 1.00 0.00 H new ATOM 173 N SER A 60 6.847 -0.858 -11.632 1.00 0.00 N ATOM 174 CA SER A 60 7.052 -2.270 -11.190 1.00 0.00 C ATOM 175 C SER A 60 5.705 -2.994 -11.132 1.00 0.00 C ATOM 176 O SER A 60 4.718 -2.449 -10.673 1.00 0.00 O ATOM 177 CB SER A 60 7.672 -2.164 -9.796 1.00 0.00 C ATOM 178 OG SER A 60 7.514 -3.403 -9.115 1.00 0.00 O ATOM 0 H SER A 60 6.690 -0.188 -10.879 1.00 0.00 H new ATOM 0 HA SER A 60 7.690 -2.834 -11.871 1.00 0.00 H new ATOM 0 HB2 SER A 60 8.729 -1.911 -9.874 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.194 -1.363 -9.233 1.00 0.00 H new ATOM 0 HG SER A 60 7.912 -3.338 -8.222 1.00 0.00 H new ATOM 184 N CYS A 61 5.656 -4.213 -11.604 1.00 0.00 N ATOM 185 CA CYS A 61 4.372 -4.975 -11.594 1.00 0.00 C ATOM 186 C CYS A 61 4.353 -5.994 -10.451 1.00 0.00 C ATOM 187 O CYS A 61 5.273 -6.773 -10.284 1.00 0.00 O ATOM 188 CB CYS A 61 4.332 -5.684 -12.948 1.00 0.00 C ATOM 189 SG CYS A 61 2.757 -6.560 -13.131 1.00 0.00 S ATOM 0 H CYS A 61 6.452 -4.715 -11.997 1.00 0.00 H new ATOM 0 HA CYS A 61 3.510 -4.326 -11.441 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.452 -4.959 -13.753 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.161 -6.387 -13.026 1.00 0.00 H new ATOM 194 N LYS A 62 3.302 -5.993 -9.672 1.00 0.00 N ATOM 195 CA LYS A 62 3.196 -6.961 -8.541 1.00 0.00 C ATOM 196 C LYS A 62 1.874 -7.728 -8.642 1.00 0.00 C ATOM 197 O LYS A 62 0.857 -7.177 -9.018 1.00 0.00 O ATOM 198 CB LYS A 62 3.223 -6.100 -7.276 1.00 0.00 C ATOM 199 CG LYS A 62 4.622 -6.140 -6.656 1.00 0.00 C ATOM 200 CD LYS A 62 4.682 -7.249 -5.604 1.00 0.00 C ATOM 201 CE LYS A 62 5.093 -8.564 -6.270 1.00 0.00 C ATOM 202 NZ LYS A 62 5.194 -9.544 -5.154 1.00 0.00 N ATOM 0 H LYS A 62 2.509 -5.360 -9.772 1.00 0.00 H new ATOM 0 HA LYS A 62 3.999 -7.698 -8.544 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.951 -5.073 -7.518 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.487 -6.465 -6.560 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.369 -6.317 -7.430 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.857 -5.178 -6.200 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.396 -6.986 -4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.710 -7.361 -5.123 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.356 -8.880 -7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.044 -8.462 -6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.472 -10.472 -5.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.908 -9.220 -4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.272 -9.626 -4.679 1.00 0.00 H new ATOM 216 N ASP A 63 1.884 -8.996 -8.316 1.00 0.00 N ATOM 217 CA ASP A 63 0.628 -9.803 -8.399 1.00 0.00 C ATOM 218 C ASP A 63 -0.188 -9.659 -7.108 1.00 0.00 C ATOM 219 O ASP A 63 0.229 -10.084 -6.048 1.00 0.00 O ATOM 220 CB ASP A 63 1.088 -11.253 -8.601 1.00 0.00 C ATOM 221 CG ASP A 63 1.960 -11.699 -7.423 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.051 -11.172 -7.285 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.520 -12.561 -6.679 1.00 0.00 O ATOM 0 H ASP A 63 2.707 -9.507 -7.996 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.018 -9.472 -9.212 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.222 -11.908 -8.690 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.649 -11.338 -9.531 1.00 0.00 H new ATOM 228 N GLN A 64 -1.350 -9.062 -7.197 1.00 0.00 N ATOM 229 CA GLN A 64 -2.204 -8.887 -5.984 1.00 0.00 C ATOM 230 C GLN A 64 -3.305 -9.950 -5.958 1.00 0.00 C ATOM 231 O GLN A 64 -4.455 -9.655 -5.704 1.00 0.00 O ATOM 232 CB GLN A 64 -2.814 -7.490 -6.121 1.00 0.00 C ATOM 233 CG GLN A 64 -1.793 -6.435 -5.684 1.00 0.00 C ATOM 234 CD GLN A 64 -2.502 -5.321 -4.910 1.00 0.00 C ATOM 235 OE1 GLN A 64 -2.117 -4.992 -3.805 1.00 0.00 O ATOM 236 NE2 GLN A 64 -3.530 -4.723 -5.447 1.00 0.00 N ATOM 0 H GLN A 64 -1.744 -8.688 -8.060 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.634 -8.993 -5.061 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.114 -7.314 -7.154 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.714 -7.414 -5.510 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.026 -6.894 -5.060 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.288 -6.020 -6.556 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.853 -4.999 -6.374 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.010 -3.980 -4.940 1.00 0.00 H new ATOM 245 N LEU A 65 -2.953 -11.188 -6.217 1.00 0.00 N ATOM 246 CA LEU A 65 -3.961 -12.300 -6.216 1.00 0.00 C ATOM 247 C LEU A 65 -5.080 -12.021 -7.232 1.00 0.00 C ATOM 248 O LEU A 65 -5.036 -12.500 -8.350 1.00 0.00 O ATOM 249 CB LEU A 65 -4.516 -12.374 -4.779 1.00 0.00 C ATOM 250 CG LEU A 65 -3.960 -13.608 -4.050 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.349 -14.883 -4.806 1.00 0.00 C ATOM 252 CD2 LEU A 65 -2.432 -13.511 -3.953 1.00 0.00 C ATOM 0 H LEU A 65 -1.999 -11.479 -6.432 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.510 -13.248 -6.509 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.248 -11.470 -4.232 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -5.605 -12.420 -4.805 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.382 -13.646 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.951 -15.752 -4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.435 -14.957 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.938 -14.847 -5.815 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.044 -14.388 -3.435 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -2.006 -13.463 -4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.159 -12.613 -3.399 1.00 0.00 H new ATOM 264 N GLN A 66 -6.079 -11.254 -6.861 1.00 0.00 N ATOM 265 CA GLN A 66 -7.194 -10.952 -7.812 1.00 0.00 C ATOM 266 C GLN A 66 -6.652 -10.231 -9.051 1.00 0.00 C ATOM 267 O GLN A 66 -6.598 -10.792 -10.130 1.00 0.00 O ATOM 268 CB GLN A 66 -8.150 -10.041 -7.040 1.00 0.00 C ATOM 269 CG GLN A 66 -9.261 -10.884 -6.409 1.00 0.00 C ATOM 270 CD GLN A 66 -10.473 -10.915 -7.341 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.596 -10.757 -6.903 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.293 -11.114 -8.618 1.00 0.00 N ATOM 0 H GLN A 66 -6.169 -10.825 -5.940 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.691 -11.858 -8.160 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.607 -9.498 -6.266 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.580 -9.296 -7.710 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -8.904 -11.897 -6.227 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.543 -10.467 -5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.351 -11.247 -8.986 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.094 -11.137 -9.249 1.00 0.00 H new ATOM 281 N SER A 67 -6.254 -8.994 -8.901 1.00 0.00 N ATOM 282 CA SER A 67 -5.717 -8.227 -10.065 1.00 0.00 C ATOM 283 C SER A 67 -4.235 -7.906 -9.850 1.00 0.00 C ATOM 284 O SER A 67 -3.581 -8.488 -9.004 1.00 0.00 O ATOM 285 CB SER A 67 -6.542 -6.943 -10.107 1.00 0.00 C ATOM 286 OG SER A 67 -6.165 -6.180 -11.247 1.00 0.00 O ATOM 0 H SER A 67 -6.278 -8.481 -8.020 1.00 0.00 H new ATOM 0 HA SER A 67 -5.788 -8.788 -10.997 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.605 -7.181 -10.150 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.381 -6.364 -9.198 1.00 0.00 H new ATOM 0 HG SER A 67 -6.694 -5.355 -11.278 1.00 0.00 H new ATOM 292 N TYR A 68 -3.704 -6.982 -10.611 1.00 0.00 N ATOM 293 CA TYR A 68 -2.262 -6.613 -10.459 1.00 0.00 C ATOM 294 C TYR A 68 -2.133 -5.196 -9.896 1.00 0.00 C ATOM 295 O TYR A 68 -3.108 -4.485 -9.747 1.00 0.00 O ATOM 296 CB TYR A 68 -1.664 -6.685 -11.871 1.00 0.00 C ATOM 297 CG TYR A 68 -2.431 -5.782 -12.812 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.220 -4.398 -12.785 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.355 -6.331 -13.710 1.00 0.00 C ATOM 300 CE1 TYR A 68 -2.932 -3.564 -13.655 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.067 -5.497 -14.580 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.856 -4.113 -14.553 1.00 0.00 C ATOM 303 OH TYR A 68 -4.557 -3.292 -15.410 1.00 0.00 O ATOM 0 H TYR A 68 -4.207 -6.466 -11.333 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.745 -7.280 -9.769 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.616 -6.388 -11.845 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.696 -7.712 -12.235 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.508 -3.974 -12.093 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.518 -7.398 -13.731 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.769 -2.497 -13.634 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.779 -5.921 -15.272 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.931 -2.831 -16.007 1.00 0.00 H new ATOM 313 N ILE A 69 -0.929 -4.784 -9.591 1.00 0.00 N ATOM 314 CA ILE A 69 -0.715 -3.413 -9.042 1.00 0.00 C ATOM 315 C ILE A 69 0.584 -2.826 -9.604 1.00 0.00 C ATOM 316 O ILE A 69 1.654 -3.379 -9.418 1.00 0.00 O ATOM 317 CB ILE A 69 -0.630 -3.601 -7.521 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.466 -2.237 -6.849 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.563 -4.491 -7.161 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.053 -2.290 -5.436 1.00 0.00 C ATOM 0 H ILE A 69 -0.082 -5.342 -9.699 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.513 -2.721 -9.311 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.546 -4.078 -7.172 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.589 -1.965 -6.806 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.970 -1.468 -7.435 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.611 -4.615 -6.079 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.445 -5.466 -7.634 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.484 -4.026 -7.514 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.936 -1.318 -4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.112 -2.543 -5.491 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.529 -3.047 -4.853 1.00 0.00 H new ATOM 332 N CYS A 70 0.497 -1.718 -10.295 1.00 0.00 N ATOM 333 CA CYS A 70 1.725 -1.100 -10.876 1.00 0.00 C ATOM 334 C CYS A 70 2.272 -0.017 -9.942 1.00 0.00 C ATOM 335 O CYS A 70 1.540 0.823 -9.454 1.00 0.00 O ATOM 336 CB CYS A 70 1.278 -0.473 -12.199 1.00 0.00 C ATOM 337 SG CYS A 70 0.941 -1.773 -13.415 1.00 0.00 S ATOM 0 H CYS A 70 -0.371 -1.216 -10.481 1.00 0.00 H new ATOM 0 HA CYS A 70 2.517 -1.835 -11.017 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.384 0.130 -12.042 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.052 0.196 -12.574 1.00 0.00 H new ATOM 342 N PHE A 71 3.559 -0.026 -9.706 1.00 0.00 N ATOM 343 CA PHE A 71 4.174 1.007 -8.821 1.00 0.00 C ATOM 344 C PHE A 71 4.996 1.976 -9.672 1.00 0.00 C ATOM 345 O PHE A 71 6.152 1.733 -9.964 1.00 0.00 O ATOM 346 CB PHE A 71 5.076 0.227 -7.863 1.00 0.00 C ATOM 347 CG PHE A 71 4.238 -0.371 -6.759 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.521 0.463 -5.893 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.178 -1.762 -6.600 1.00 0.00 C ATOM 350 CE1 PHE A 71 2.744 -0.092 -4.869 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.402 -2.316 -5.576 1.00 0.00 C ATOM 352 CZ PHE A 71 2.685 -1.482 -4.711 1.00 0.00 C ATOM 0 H PHE A 71 4.213 -0.708 -10.090 1.00 0.00 H new ATOM 0 HA PHE A 71 3.433 1.595 -8.279 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.602 -0.561 -8.402 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.834 0.887 -7.442 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.567 1.535 -6.015 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.731 -2.406 -7.268 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.190 0.552 -4.201 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.356 -3.388 -5.453 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.086 -1.911 -3.921 1.00 0.00 H new ATOM 362 N CYS A 72 4.398 3.062 -10.088 1.00 0.00 N ATOM 363 CA CYS A 72 5.126 4.047 -10.943 1.00 0.00 C ATOM 364 C CYS A 72 5.540 5.275 -10.131 1.00 0.00 C ATOM 365 O CYS A 72 5.480 5.282 -8.916 1.00 0.00 O ATOM 366 CB CYS A 72 4.121 4.440 -12.024 1.00 0.00 C ATOM 367 SG CYS A 72 3.732 2.989 -13.029 1.00 0.00 S ATOM 0 H CYS A 72 3.433 3.310 -9.871 1.00 0.00 H new ATOM 0 HA CYS A 72 6.042 3.627 -11.358 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.213 4.835 -11.567 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.533 5.231 -12.650 1.00 0.00 H new ATOM 372 N LEU A 73 5.958 6.315 -10.805 1.00 0.00 N ATOM 373 CA LEU A 73 6.379 7.559 -10.097 1.00 0.00 C ATOM 374 C LEU A 73 5.139 8.358 -9.658 1.00 0.00 C ATOM 375 O LEU A 73 4.066 8.174 -10.203 1.00 0.00 O ATOM 376 CB LEU A 73 7.201 8.341 -11.128 1.00 0.00 C ATOM 377 CG LEU A 73 8.693 8.176 -10.839 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.116 6.737 -11.144 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.492 9.138 -11.721 1.00 0.00 C ATOM 0 H LEU A 73 6.026 6.355 -11.822 1.00 0.00 H new ATOM 0 HA LEU A 73 6.956 7.354 -9.195 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.975 7.984 -12.133 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.930 9.396 -11.097 1.00 0.00 H new ATOM 0 HG LEU A 73 8.886 8.398 -9.789 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.180 6.619 -10.938 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.547 6.050 -10.518 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.923 6.516 -12.194 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.556 9.021 -11.516 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.298 8.916 -12.770 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.191 10.163 -11.506 1.00 0.00 H new ATOM 391 N PRO A 74 5.314 9.222 -8.681 1.00 0.00 N ATOM 392 CA PRO A 74 4.172 10.031 -8.176 1.00 0.00 C ATOM 393 C PRO A 74 3.662 11.010 -9.242 1.00 0.00 C ATOM 394 O PRO A 74 2.596 11.580 -9.102 1.00 0.00 O ATOM 395 CB PRO A 74 4.759 10.774 -6.977 1.00 0.00 C ATOM 396 CG PRO A 74 6.229 10.817 -7.240 1.00 0.00 C ATOM 397 CD PRO A 74 6.561 9.542 -7.966 1.00 0.00 C ATOM 0 HA PRO A 74 3.309 9.419 -7.913 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.343 11.778 -6.891 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.539 10.256 -6.044 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.492 11.687 -7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.789 10.892 -6.308 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.395 9.677 -8.654 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.843 8.748 -7.275 1.00 0.00 H new ATOM 405 N ALA A 75 4.404 11.207 -10.306 1.00 0.00 N ATOM 406 CA ALA A 75 3.947 12.146 -11.373 1.00 0.00 C ATOM 407 C ALA A 75 3.286 11.374 -12.522 1.00 0.00 C ATOM 408 O ALA A 75 3.184 11.871 -13.628 1.00 0.00 O ATOM 409 CB ALA A 75 5.218 12.842 -11.857 1.00 0.00 C ATOM 0 H ALA A 75 5.304 10.758 -10.479 1.00 0.00 H new ATOM 0 HA ALA A 75 3.206 12.855 -11.005 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.967 13.552 -12.645 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.681 13.373 -11.025 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.914 12.099 -12.246 1.00 0.00 H new ATOM 415 N PHE A 76 2.841 10.162 -12.275 1.00 0.00 N ATOM 416 CA PHE A 76 2.195 9.364 -13.362 1.00 0.00 C ATOM 417 C PHE A 76 0.779 8.951 -12.952 1.00 0.00 C ATOM 418 O PHE A 76 0.430 8.971 -11.786 1.00 0.00 O ATOM 419 CB PHE A 76 3.089 8.135 -13.529 1.00 0.00 C ATOM 420 CG PHE A 76 4.414 8.555 -14.117 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.325 9.283 -13.343 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.734 8.213 -15.436 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.554 9.669 -13.886 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.965 8.599 -15.980 1.00 0.00 C ATOM 425 CZ PHE A 76 6.876 9.327 -15.204 1.00 0.00 C ATOM 0 H PHE A 76 2.898 9.695 -11.370 1.00 0.00 H new ATOM 0 HA PHE A 76 2.099 9.929 -14.289 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.244 7.651 -12.565 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.605 7.405 -14.178 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.078 9.547 -12.325 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.032 7.651 -16.034 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.255 10.232 -13.288 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.212 8.335 -16.998 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.826 9.624 -15.623 1.00 0.00 H new ATOM 435 N GLU A 77 -0.039 8.580 -13.907 1.00 0.00 N ATOM 436 CA GLU A 77 -1.436 8.165 -13.584 1.00 0.00 C ATOM 437 C GLU A 77 -1.935 7.131 -14.598 1.00 0.00 C ATOM 438 O GLU A 77 -1.293 6.868 -15.600 1.00 0.00 O ATOM 439 CB GLU A 77 -2.262 9.450 -13.677 1.00 0.00 C ATOM 440 CG GLU A 77 -3.296 9.479 -12.550 1.00 0.00 C ATOM 441 CD GLU A 77 -2.614 9.876 -11.240 1.00 0.00 C ATOM 442 OE1 GLU A 77 -2.436 11.063 -11.023 1.00 0.00 O ATOM 443 OE2 GLU A 77 -2.280 8.985 -10.477 1.00 0.00 O ATOM 0 H GLU A 77 0.203 8.547 -14.897 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.510 7.701 -12.600 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.609 10.320 -13.607 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.762 9.504 -14.644 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.089 10.188 -12.788 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.764 8.500 -12.446 1.00 0.00 H new ATOM 450 N GLY A 78 -3.077 6.546 -14.341 1.00 0.00 N ATOM 451 CA GLY A 78 -3.634 5.526 -15.278 1.00 0.00 C ATOM 452 C GLY A 78 -3.556 4.142 -14.629 1.00 0.00 C ATOM 453 O GLY A 78 -2.672 3.870 -13.840 1.00 0.00 O ATOM 0 H GLY A 78 -3.650 6.733 -13.518 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.668 5.767 -15.522 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.075 5.533 -16.214 1.00 0.00 H new ATOM 457 N ARG A 79 -4.474 3.265 -14.961 1.00 0.00 N ATOM 458 CA ARG A 79 -4.454 1.890 -14.365 1.00 0.00 C ATOM 459 C ARG A 79 -3.133 1.193 -14.699 1.00 0.00 C ATOM 460 O ARG A 79 -2.499 0.602 -13.845 1.00 0.00 O ATOM 461 CB ARG A 79 -5.627 1.151 -15.012 1.00 0.00 C ATOM 462 CG ARG A 79 -5.745 -0.250 -14.409 1.00 0.00 C ATOM 463 CD ARG A 79 -7.219 -0.659 -14.348 1.00 0.00 C ATOM 464 NE ARG A 79 -7.360 -1.398 -13.056 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.313 -2.290 -12.878 1.00 0.00 C ATOM 466 NH1 ARG A 79 -9.302 -2.417 -13.733 1.00 0.00 N ATOM 467 NH2 ARG A 79 -8.280 -3.059 -11.824 1.00 0.00 N ATOM 0 H ARG A 79 -5.235 3.441 -15.617 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.541 1.912 -13.279 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.552 1.706 -14.853 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.477 1.083 -16.090 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.183 -0.965 -15.011 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.311 -0.265 -13.409 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.872 0.213 -14.378 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.490 -1.289 -15.195 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.705 -1.208 -12.297 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.344 -1.817 -14.557 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.028 -3.115 -13.573 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.522 -2.966 -11.148 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.013 -3.753 -11.676 1.00 0.00 H new ATOM 481 N ASN A 80 -2.712 1.271 -15.935 1.00 0.00 N ATOM 482 CA ASN A 80 -1.427 0.632 -16.339 1.00 0.00 C ATOM 483 C ASN A 80 -0.348 1.704 -16.507 1.00 0.00 C ATOM 484 O ASN A 80 0.573 1.555 -17.287 1.00 0.00 O ATOM 485 CB ASN A 80 -1.724 -0.047 -17.676 1.00 0.00 C ATOM 486 CG ASN A 80 -2.434 -1.378 -17.427 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.085 -1.554 -16.416 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.337 -2.332 -18.314 1.00 0.00 N ATOM 0 H ASN A 80 -3.207 1.753 -16.685 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.062 -0.079 -15.598 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.347 0.600 -18.294 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.797 -0.214 -18.224 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.807 -3.223 -18.158 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.791 -2.185 -19.163 1.00 0.00 H new ATOM 495 N CYS A 81 -0.465 2.792 -15.781 1.00 0.00 N ATOM 496 CA CYS A 81 0.540 3.901 -15.882 1.00 0.00 C ATOM 497 C CYS A 81 0.697 4.358 -17.335 1.00 0.00 C ATOM 498 O CYS A 81 1.787 4.378 -17.876 1.00 0.00 O ATOM 499 CB CYS A 81 1.854 3.320 -15.353 1.00 0.00 C ATOM 500 SG CYS A 81 1.802 3.259 -13.549 1.00 0.00 S ATOM 0 H CYS A 81 -1.221 2.961 -15.117 1.00 0.00 H new ATOM 0 HA CYS A 81 0.230 4.776 -15.310 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.011 2.320 -15.757 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.694 3.932 -15.683 1.00 0.00 H new ATOM 505 N GLU A 82 -0.387 4.729 -17.966 1.00 0.00 N ATOM 506 CA GLU A 82 -0.313 5.194 -19.383 1.00 0.00 C ATOM 507 C GLU A 82 -0.557 6.708 -19.467 1.00 0.00 C ATOM 508 O GLU A 82 -0.874 7.230 -20.518 1.00 0.00 O ATOM 509 CB GLU A 82 -1.417 4.424 -20.118 1.00 0.00 C ATOM 510 CG GLU A 82 -2.782 4.714 -19.477 1.00 0.00 C ATOM 511 CD GLU A 82 -3.186 3.545 -18.573 1.00 0.00 C ATOM 512 OE1 GLU A 82 -2.656 3.457 -17.478 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.019 2.759 -18.992 1.00 0.00 O ATOM 0 H GLU A 82 -1.323 4.730 -17.560 1.00 0.00 H new ATOM 0 HA GLU A 82 0.668 5.012 -19.822 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.432 4.711 -21.169 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.210 3.354 -20.082 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.734 5.635 -18.897 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.534 4.864 -20.252 1.00 0.00 H new ATOM 520 N THR A 83 -0.411 7.414 -18.368 1.00 0.00 N ATOM 521 CA THR A 83 -0.635 8.891 -18.389 1.00 0.00 C ATOM 522 C THR A 83 0.402 9.594 -17.509 1.00 0.00 C ATOM 523 O THR A 83 0.708 9.148 -16.421 1.00 0.00 O ATOM 524 CB THR A 83 -2.041 9.085 -17.821 1.00 0.00 C ATOM 525 OG1 THR A 83 -2.970 8.341 -18.596 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.412 10.569 -17.864 1.00 0.00 C ATOM 0 H THR A 83 -0.147 7.029 -17.461 1.00 0.00 H new ATOM 0 HA THR A 83 -0.539 9.311 -19.390 1.00 0.00 H new ATOM 0 HB THR A 83 -2.066 8.737 -16.789 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.872 8.463 -18.232 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.415 10.705 -17.459 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.699 11.140 -17.269 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.387 10.921 -18.895 1.00 0.00 H new ATOM 534 N HIS A 84 0.943 10.691 -17.978 1.00 0.00 N ATOM 535 CA HIS A 84 1.962 11.432 -17.176 1.00 0.00 C ATOM 536 C HIS A 84 1.340 12.688 -16.559 1.00 0.00 C ATOM 537 O HIS A 84 0.911 13.585 -17.260 1.00 0.00 O ATOM 538 CB HIS A 84 3.054 11.810 -18.177 1.00 0.00 C ATOM 539 CG HIS A 84 4.239 12.369 -17.439 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.495 11.787 -17.508 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.375 13.457 -16.613 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.324 12.521 -16.744 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.693 13.551 -16.176 1.00 0.00 N ATOM 0 H HIS A 84 0.722 11.105 -18.883 1.00 0.00 H new ATOM 0 HA HIS A 84 2.353 10.835 -16.352 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.352 10.935 -18.754 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.674 12.545 -18.886 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.580 14.137 -16.343 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.373 12.303 -16.607 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.091 14.256 -15.555 1.00 0.00 H new ATOM 551 N LYS A 85 1.291 12.755 -15.253 1.00 0.00 N ATOM 552 CA LYS A 85 0.700 13.949 -14.580 1.00 0.00 C ATOM 553 C LYS A 85 1.796 14.966 -14.246 1.00 0.00 C ATOM 554 O LYS A 85 2.557 14.785 -13.315 1.00 0.00 O ATOM 555 CB LYS A 85 0.063 13.408 -13.299 1.00 0.00 C ATOM 556 CG LYS A 85 -1.295 12.784 -13.628 1.00 0.00 C ATOM 557 CD LYS A 85 -2.322 13.892 -13.871 1.00 0.00 C ATOM 558 CE LYS A 85 -2.915 14.340 -12.533 1.00 0.00 C ATOM 559 NZ LYS A 85 -4.268 14.863 -12.870 1.00 0.00 N ATOM 0 H LYS A 85 1.636 12.031 -14.623 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.026 14.461 -15.212 1.00 0.00 H new ATOM 0 HB2 LYS A 85 0.716 12.664 -12.842 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.061 14.212 -12.574 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -1.212 12.151 -14.512 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -1.621 12.145 -12.808 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.850 14.737 -14.373 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -3.113 13.532 -14.529 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.976 13.509 -11.830 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -2.299 15.108 -12.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -4.740 15.190 -12.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.177 15.657 -13.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -4.833 14.107 -13.307 1.00 0.00 H new ATOM 573 N ASP A 86 1.878 16.030 -15.002 1.00 0.00 N ATOM 574 CA ASP A 86 2.921 17.065 -14.738 1.00 0.00 C ATOM 575 C ASP A 86 2.438 18.040 -13.661 1.00 0.00 C ATOM 576 O ASP A 86 3.160 18.359 -12.737 1.00 0.00 O ATOM 577 CB ASP A 86 3.108 17.790 -16.072 1.00 0.00 C ATOM 578 CG ASP A 86 4.566 18.231 -16.214 1.00 0.00 C ATOM 579 OD1 ASP A 86 5.426 17.367 -16.247 1.00 0.00 O ATOM 580 OD2 ASP A 86 4.798 19.427 -16.286 1.00 0.00 O ATOM 0 H ASP A 86 1.265 16.227 -15.793 1.00 0.00 H new ATOM 0 HA ASP A 86 3.853 16.629 -14.377 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.834 17.132 -16.897 1.00 0.00 H new ATOM 0 HB3 ASP A 86 2.448 18.656 -16.123 1.00 0.00 H new ATOM 585 N ASP A 87 1.220 18.510 -13.777 1.00 0.00 N ATOM 586 CA ASP A 87 0.657 19.471 -12.771 1.00 0.00 C ATOM 587 C ASP A 87 1.562 20.708 -12.627 1.00 0.00 C ATOM 588 O ASP A 87 1.351 21.709 -13.287 1.00 0.00 O ATOM 589 CB ASP A 87 0.561 18.686 -11.455 1.00 0.00 C ATOM 590 CG ASP A 87 -0.487 17.580 -11.595 1.00 0.00 C ATOM 591 OD1 ASP A 87 -1.521 17.844 -12.187 1.00 0.00 O ATOM 592 OD2 ASP A 87 -0.238 16.490 -11.108 1.00 0.00 O ATOM 0 H ASP A 87 0.582 18.267 -14.535 1.00 0.00 H new ATOM 0 HA ASP A 87 -0.319 19.848 -13.075 1.00 0.00 H new ATOM 0 HB2 ASP A 87 1.530 18.254 -11.206 1.00 0.00 H new ATOM 0 HB3 ASP A 87 0.291 19.356 -10.639 1.00 0.00 H new ATOM 597 N GLY A 88 2.564 20.655 -11.778 1.00 0.00 N ATOM 598 CA GLY A 88 3.468 21.830 -11.605 1.00 0.00 C ATOM 599 C GLY A 88 4.781 21.375 -10.966 1.00 0.00 C ATOM 600 O GLY A 88 5.833 21.441 -11.576 1.00 0.00 O ATOM 0 H GLY A 88 2.791 19.846 -11.199 1.00 0.00 H new ATOM 0 HA2 GLY A 88 3.664 22.297 -12.570 1.00 0.00 H new ATOM 0 HA3 GLY A 88 2.988 22.582 -10.979 1.00 0.00 H new ATOM 604 N SER A 89 4.726 20.914 -9.743 1.00 0.00 N ATOM 605 CA SER A 89 5.968 20.451 -9.054 1.00 0.00 C ATOM 606 C SER A 89 5.676 19.197 -8.224 1.00 0.00 C ATOM 607 O SER A 89 4.548 18.750 -8.137 1.00 0.00 O ATOM 608 CB SER A 89 6.375 21.612 -8.147 1.00 0.00 C ATOM 609 OG SER A 89 7.396 22.368 -8.784 1.00 0.00 O ATOM 0 H SER A 89 3.872 20.838 -9.190 1.00 0.00 H new ATOM 0 HA SER A 89 6.758 20.189 -9.758 1.00 0.00 H new ATOM 0 HB2 SER A 89 5.513 22.246 -7.939 1.00 0.00 H new ATOM 0 HB3 SER A 89 6.731 21.233 -7.189 1.00 0.00 H new ATOM 0 HG SER A 89 7.659 23.115 -8.206 1.00 0.00 H new ATOM 615 N ALA A 90 6.687 18.632 -7.615 1.00 0.00 N ATOM 616 CA ALA A 90 6.479 17.406 -6.787 1.00 0.00 C ATOM 617 C ALA A 90 6.950 17.651 -5.351 1.00 0.00 C ATOM 618 O ALA A 90 6.667 16.819 -4.505 1.00 0.00 O ATOM 619 CB ALA A 90 7.331 16.327 -7.454 1.00 0.00 C ATOM 620 OXT ALA A 90 7.588 18.667 -5.123 1.00 0.00 O ATOM 0 H ALA A 90 7.649 18.968 -7.656 1.00 0.00 H new ATOM 0 HA ALA A 90 5.429 17.119 -6.732 1.00 0.00 H new ATOM 0 HB1 ALA A 90 7.232 15.392 -6.902 1.00 0.00 H new ATOM 0 HB2 ALA A 90 6.994 16.180 -8.480 1.00 0.00 H new ATOM 0 HB3 ALA A 90 8.376 16.638 -7.456 1.00 0.00 H new TER 626 ALA A 90