USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 426 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 62:sc= 0.101 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.0428 K(o=-0.043,f=-8.2!) USER MOD Single : A 18 THR OG1 : rot 12:sc= -1.99! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.433 K(o=-0.43,f=-3.6!) USER MOD Single : A 35 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.014) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 46:sc= -2.19! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 162:sc= -0.0471 (180deg=-0.201) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.385 X(o=-0.38,f=0) USER MOD Single : A 61 SER OG : rot -94:sc= 0.374 USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -12.139 -8.714 4.846 1.00 0.00 N ATOM 33 CA GLU A 3 -12.971 -8.250 5.992 1.00 0.00 C ATOM 34 C GLU A 3 -12.852 -6.736 6.143 1.00 0.00 C ATOM 35 O GLU A 3 -13.818 -6.050 6.412 1.00 0.00 O ATOM 36 CB GLU A 3 -12.495 -8.930 7.278 1.00 0.00 C ATOM 37 CG GLU A 3 -13.489 -8.645 8.405 1.00 0.00 C ATOM 38 CD GLU A 3 -13.060 -7.383 9.155 1.00 0.00 C ATOM 39 OE1 GLU A 3 -12.177 -6.698 8.666 1.00 0.00 O ATOM 40 OE2 GLU A 3 -13.621 -7.123 10.207 1.00 0.00 O ATOM 0 HA GLU A 3 -14.013 -8.510 5.805 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.405 -10.005 7.122 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.505 -8.564 7.551 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.491 -8.515 7.996 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -13.531 -9.492 9.090 1.00 0.00 H new ATOM 47 N CYS A 4 -11.677 -6.210 5.974 1.00 0.00 N ATOM 48 CA CYS A 4 -11.496 -4.736 6.108 1.00 0.00 C ATOM 49 C CYS A 4 -10.764 -4.192 4.878 1.00 0.00 C ATOM 50 O CYS A 4 -9.795 -4.761 4.417 1.00 0.00 O ATOM 51 CB CYS A 4 -10.681 -4.428 7.365 1.00 0.00 C ATOM 52 SG CYS A 4 -10.425 -2.639 7.491 1.00 0.00 S ATOM 0 H CYS A 4 -10.831 -6.733 5.749 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.474 -4.261 6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.202 -4.795 8.249 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.721 -4.942 7.325 1.00 0.00 H new ATOM 57 N ASP A 5 -11.225 -3.095 4.343 1.00 0.00 N ATOM 58 CA ASP A 5 -10.563 -2.509 3.143 1.00 0.00 C ATOM 59 C ASP A 5 -9.890 -1.185 3.519 1.00 0.00 C ATOM 60 O ASP A 5 -8.957 -0.749 2.873 1.00 0.00 O ATOM 61 CB ASP A 5 -11.613 -2.264 2.056 1.00 0.00 C ATOM 62 CG ASP A 5 -11.108 -2.821 0.724 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.040 -2.411 0.300 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.798 -3.649 0.151 1.00 0.00 O ATOM 0 H ASP A 5 -12.034 -2.578 4.686 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.807 -3.200 2.770 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.553 -2.743 2.329 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.814 -1.197 1.963 1.00 0.00 H new ATOM 69 N CYS A 6 -10.354 -0.539 4.557 1.00 0.00 N ATOM 70 CA CYS A 6 -9.734 0.754 4.970 1.00 0.00 C ATOM 71 C CYS A 6 -9.201 0.629 6.399 1.00 0.00 C ATOM 72 O CYS A 6 -9.856 0.094 7.271 1.00 0.00 O ATOM 73 CB CYS A 6 -10.780 1.871 4.906 1.00 0.00 C ATOM 74 SG CYS A 6 -11.973 1.678 6.256 1.00 0.00 S ATOM 0 H CYS A 6 -11.134 -0.851 5.135 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.912 0.994 4.296 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.292 2.843 4.977 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.296 1.843 3.946 1.00 0.00 H new ATOM 79 N SER A 7 -8.016 1.115 6.646 1.00 0.00 N ATOM 80 CA SER A 7 -7.442 1.020 8.018 1.00 0.00 C ATOM 81 C SER A 7 -7.969 2.171 8.878 1.00 0.00 C ATOM 82 O SER A 7 -8.021 2.081 10.089 1.00 0.00 O ATOM 83 CB SER A 7 -5.917 1.100 7.941 1.00 0.00 C ATOM 84 OG SER A 7 -5.545 1.979 6.887 1.00 0.00 O ATOM 0 H SER A 7 -7.420 1.574 5.957 1.00 0.00 H new ATOM 0 HA SER A 7 -7.735 0.070 8.465 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.512 1.457 8.888 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.498 0.109 7.768 1.00 0.00 H new ATOM 0 HG SER A 7 -5.883 2.879 7.077 1.00 0.00 H new ATOM 90 N SER A 8 -8.359 3.256 8.264 1.00 0.00 N ATOM 91 CA SER A 8 -8.879 4.410 9.051 1.00 0.00 C ATOM 92 C SER A 8 -10.389 4.244 9.266 1.00 0.00 C ATOM 93 O SER A 8 -11.133 4.117 8.313 1.00 0.00 O ATOM 94 CB SER A 8 -8.617 5.705 8.282 1.00 0.00 C ATOM 95 OG SER A 8 -8.031 6.660 9.156 1.00 0.00 O ATOM 0 H SER A 8 -8.340 3.392 7.253 1.00 0.00 H new ATOM 0 HA SER A 8 -8.376 4.448 10.017 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.954 5.513 7.438 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.550 6.094 7.873 1.00 0.00 H new ATOM 0 HG SER A 8 -7.860 7.491 8.665 1.00 0.00 H new ATOM 101 N PRO A 9 -10.803 4.249 10.512 1.00 0.00 N ATOM 102 CA PRO A 9 -12.224 4.100 10.874 1.00 0.00 C ATOM 103 C PRO A 9 -12.967 5.424 10.673 1.00 0.00 C ATOM 104 O PRO A 9 -14.181 5.474 10.683 1.00 0.00 O ATOM 105 CB PRO A 9 -12.180 3.721 12.356 1.00 0.00 C ATOM 106 CG PRO A 9 -10.819 4.223 12.895 1.00 0.00 C ATOM 107 CD PRO A 9 -9.899 4.400 11.672 1.00 0.00 C ATOM 0 HA PRO A 9 -12.746 3.362 10.266 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.006 4.180 12.899 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.275 2.643 12.484 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.938 5.165 13.430 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.394 3.508 13.599 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.416 5.377 11.676 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.106 3.652 11.659 1.00 0.00 H new ATOM 115 N GLU A 10 -12.246 6.496 10.484 1.00 0.00 N ATOM 116 CA GLU A 10 -12.911 7.814 10.281 1.00 0.00 C ATOM 117 C GLU A 10 -12.940 8.135 8.787 1.00 0.00 C ATOM 118 O GLU A 10 -13.103 9.270 8.386 1.00 0.00 O ATOM 119 CB GLU A 10 -12.129 8.904 11.017 1.00 0.00 C ATOM 120 CG GLU A 10 -12.983 10.170 11.106 1.00 0.00 C ATOM 121 CD GLU A 10 -14.005 10.019 12.234 1.00 0.00 C ATOM 122 OE1 GLU A 10 -14.644 8.982 12.290 1.00 0.00 O ATOM 123 OE2 GLU A 10 -14.132 10.943 13.020 1.00 0.00 O ATOM 0 H GLU A 10 -11.226 6.516 10.461 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.928 7.773 10.671 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.860 8.562 12.017 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.198 9.116 10.492 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.349 11.037 11.290 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.494 10.344 10.159 1.00 0.00 H new ATOM 130 N ASN A 11 -12.778 7.141 7.960 1.00 0.00 N ATOM 131 CA ASN A 11 -12.791 7.382 6.492 1.00 0.00 C ATOM 132 C ASN A 11 -14.209 7.152 5.951 1.00 0.00 C ATOM 133 O ASN A 11 -14.793 6.113 6.184 1.00 0.00 O ATOM 134 CB ASN A 11 -11.824 6.408 5.817 1.00 0.00 C ATOM 135 CG ASN A 11 -11.368 6.984 4.477 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.175 7.251 3.608 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.096 7.188 4.270 1.00 0.00 N ATOM 0 H ASN A 11 -12.637 6.170 8.239 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.485 8.407 6.283 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.962 6.231 6.460 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.310 5.445 5.664 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.779 7.571 3.379 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.418 6.964 4.999 1.00 0.00 H new ATOM 144 N PRO A 12 -14.723 8.129 5.243 1.00 0.00 N ATOM 145 CA PRO A 12 -16.074 8.052 4.658 1.00 0.00 C ATOM 146 C PRO A 12 -16.059 7.194 3.389 1.00 0.00 C ATOM 147 O PRO A 12 -17.087 6.758 2.910 1.00 0.00 O ATOM 148 CB PRO A 12 -16.406 9.511 4.332 1.00 0.00 C ATOM 149 CG PRO A 12 -15.052 10.251 4.212 1.00 0.00 C ATOM 150 CD PRO A 12 -14.013 9.394 4.959 1.00 0.00 C ATOM 0 HA PRO A 12 -16.806 7.593 5.323 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.971 9.582 3.403 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -17.022 9.953 5.115 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.771 10.377 3.166 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -15.116 11.248 4.647 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.125 9.224 4.350 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.682 9.880 5.877 1.00 0.00 H new ATOM 158 N CYS A 13 -14.900 6.947 2.841 1.00 0.00 N ATOM 159 CA CYS A 13 -14.816 6.117 1.608 1.00 0.00 C ATOM 160 C CYS A 13 -15.099 4.655 1.957 1.00 0.00 C ATOM 161 O CYS A 13 -15.392 3.847 1.098 1.00 0.00 O ATOM 162 CB CYS A 13 -13.412 6.240 1.011 1.00 0.00 C ATOM 163 SG CYS A 13 -13.477 5.890 -0.765 1.00 0.00 S ATOM 0 H CYS A 13 -14.006 7.286 3.196 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.552 6.463 0.882 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.020 7.243 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.733 5.545 1.505 1.00 0.00 H new ATOM 168 N CYS A 14 -15.013 4.305 3.211 1.00 0.00 N ATOM 169 CA CYS A 14 -15.275 2.892 3.597 1.00 0.00 C ATOM 170 C CYS A 14 -16.313 2.833 4.715 1.00 0.00 C ATOM 171 O CYS A 14 -16.866 3.834 5.127 1.00 0.00 O ATOM 172 CB CYS A 14 -13.972 2.238 4.063 1.00 0.00 C ATOM 173 SG CYS A 14 -13.524 2.849 5.708 1.00 0.00 S ATOM 0 H CYS A 14 -14.774 4.932 3.979 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.662 2.354 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.088 1.155 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.173 2.457 3.355 1.00 0.00 H new ATOM 178 N ASP A 15 -16.585 1.655 5.202 1.00 0.00 N ATOM 179 CA ASP A 15 -17.587 1.503 6.287 1.00 0.00 C ATOM 180 C ASP A 15 -16.913 0.879 7.511 1.00 0.00 C ATOM 181 O ASP A 15 -16.485 -0.260 7.484 1.00 0.00 O ATOM 182 CB ASP A 15 -18.713 0.590 5.802 1.00 0.00 C ATOM 183 CG ASP A 15 -19.978 0.856 6.618 1.00 0.00 C ATOM 184 OD1 ASP A 15 -19.958 1.769 7.427 1.00 0.00 O ATOM 185 OD2 ASP A 15 -20.948 0.143 6.419 1.00 0.00 O ATOM 0 H ASP A 15 -16.151 0.786 4.891 1.00 0.00 H new ATOM 0 HA ASP A 15 -17.996 2.477 6.555 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.907 0.766 4.744 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.417 -0.454 5.902 1.00 0.00 H new ATOM 190 N ALA A 16 -16.814 1.620 8.583 1.00 0.00 N ATOM 191 CA ALA A 16 -16.165 1.077 9.809 1.00 0.00 C ATOM 192 C ALA A 16 -16.994 -0.087 10.354 1.00 0.00 C ATOM 193 O ALA A 16 -16.484 -0.961 11.026 1.00 0.00 O ATOM 194 CB ALA A 16 -16.072 2.180 10.865 1.00 0.00 C ATOM 0 H ALA A 16 -17.155 2.578 8.661 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.164 0.723 9.565 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.597 1.785 11.763 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.479 3.008 10.475 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.073 2.535 11.110 1.00 0.00 H new ATOM 200 N ALA A 17 -18.268 -0.115 10.065 1.00 0.00 N ATOM 201 CA ALA A 17 -19.113 -1.233 10.568 1.00 0.00 C ATOM 202 C ALA A 17 -18.429 -2.557 10.226 1.00 0.00 C ATOM 203 O ALA A 17 -18.206 -3.393 11.078 1.00 0.00 O ATOM 204 CB ALA A 17 -20.490 -1.178 9.900 1.00 0.00 C ATOM 0 H ALA A 17 -18.756 0.584 9.506 1.00 0.00 H new ATOM 0 HA ALA A 17 -19.238 -1.147 11.647 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.107 -1.997 10.270 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.970 -0.228 10.134 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.374 -1.270 8.820 1.00 0.00 H new ATOM 210 N THR A 18 -18.078 -2.742 8.983 1.00 0.00 N ATOM 211 CA THR A 18 -17.391 -3.999 8.579 1.00 0.00 C ATOM 212 C THR A 18 -15.936 -3.677 8.223 1.00 0.00 C ATOM 213 O THR A 18 -15.142 -4.559 7.962 1.00 0.00 O ATOM 214 CB THR A 18 -18.094 -4.605 7.362 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.173 -5.409 6.638 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.613 -3.485 6.459 1.00 0.00 C ATOM 0 H THR A 18 -18.238 -2.074 8.229 1.00 0.00 H new ATOM 0 HA THR A 18 -17.422 -4.715 9.400 1.00 0.00 H new ATOM 0 HB THR A 18 -18.932 -5.218 7.694 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.366 -5.547 7.176 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.113 -3.918 5.593 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.319 -2.867 7.014 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.777 -2.870 6.125 1.00 0.00 H new ATOM 224 N CYS A 19 -15.582 -2.418 8.213 1.00 0.00 N ATOM 225 CA CYS A 19 -14.181 -2.038 7.876 1.00 0.00 C ATOM 226 C CYS A 19 -13.953 -2.206 6.375 1.00 0.00 C ATOM 227 O CYS A 19 -12.834 -2.245 5.915 1.00 0.00 O ATOM 228 CB CYS A 19 -13.212 -2.945 8.638 1.00 0.00 C ATOM 229 SG CYS A 19 -11.673 -2.051 8.967 1.00 0.00 S ATOM 0 H CYS A 19 -16.204 -1.638 8.424 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.010 -0.999 8.157 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.663 -3.270 9.576 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.005 -3.843 8.056 1.00 0.00 H new ATOM 234 N LYS A 20 -15.003 -2.308 5.606 1.00 0.00 N ATOM 235 CA LYS A 20 -14.826 -2.484 4.134 1.00 0.00 C ATOM 236 C LYS A 20 -15.252 -1.213 3.399 1.00 0.00 C ATOM 237 O LYS A 20 -15.703 -0.259 3.999 1.00 0.00 O ATOM 238 CB LYS A 20 -15.678 -3.658 3.652 1.00 0.00 C ATOM 239 CG LYS A 20 -15.313 -4.911 4.451 1.00 0.00 C ATOM 240 CD LYS A 20 -16.278 -6.045 4.098 1.00 0.00 C ATOM 241 CE LYS A 20 -16.230 -6.311 2.591 1.00 0.00 C ATOM 242 NZ LYS A 20 -16.530 -7.747 2.329 1.00 0.00 N ATOM 0 H LYS A 20 -15.970 -2.278 5.929 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.775 -2.684 3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.736 -3.429 3.777 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.512 -3.830 2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.288 -5.210 4.230 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.360 -4.700 5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -16.009 -6.948 4.646 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -17.292 -5.780 4.398 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.953 -5.678 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.246 -6.057 2.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.497 -7.927 1.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -15.824 -8.342 2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.478 -7.975 2.691 1.00 0.00 H new ATOM 256 N LEU A 21 -15.109 -1.194 2.103 1.00 0.00 N ATOM 257 CA LEU A 21 -15.501 0.013 1.326 1.00 0.00 C ATOM 258 C LEU A 21 -17.025 0.066 1.187 1.00 0.00 C ATOM 259 O LEU A 21 -17.668 -0.929 0.917 1.00 0.00 O ATOM 260 CB LEU A 21 -14.855 -0.038 -0.058 1.00 0.00 C ATOM 261 CG LEU A 21 -13.465 0.595 0.012 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.416 -0.423 -0.434 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.414 1.813 -0.912 1.00 0.00 C ATOM 0 H LEU A 21 -14.737 -1.965 1.548 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.160 0.906 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.781 -1.070 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.474 0.494 -0.781 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.259 0.904 1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.426 0.029 -0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.451 -1.293 0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.622 -0.732 -1.459 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.424 2.265 -0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.621 1.502 -1.936 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.161 2.541 -0.596 1.00 0.00 H new ATOM 275 N ARG A 22 -17.608 1.219 1.380 1.00 0.00 N ATOM 276 CA ARG A 22 -19.091 1.334 1.269 1.00 0.00 C ATOM 277 C ARG A 22 -19.501 1.536 -0.195 1.00 0.00 C ATOM 278 O ARG A 22 -20.361 0.837 -0.694 1.00 0.00 O ATOM 279 CB ARG A 22 -19.573 2.526 2.099 1.00 0.00 C ATOM 280 CG ARG A 22 -20.803 2.122 2.913 1.00 0.00 C ATOM 281 CD ARG A 22 -21.955 3.077 2.598 1.00 0.00 C ATOM 282 NE ARG A 22 -22.908 3.100 3.743 1.00 0.00 N ATOM 283 CZ ARG A 22 -24.072 3.673 3.609 1.00 0.00 C ATOM 284 NH1 ARG A 22 -24.154 4.874 3.108 1.00 0.00 N ATOM 285 NH2 ARG A 22 -25.156 3.043 3.976 1.00 0.00 N ATOM 0 H ARG A 22 -17.122 2.086 1.610 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.545 0.416 1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.779 2.863 2.765 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.817 3.363 1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -21.090 1.098 2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.573 2.150 3.978 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.570 4.079 2.411 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -22.468 2.758 1.690 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.650 2.668 4.630 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -23.308 5.366 2.821 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -25.064 5.322 3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -25.092 2.103 4.367 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -26.066 3.491 3.871 1.00 0.00 H new ATOM 299 N PRO A 23 -18.885 2.497 -0.837 1.00 0.00 N ATOM 300 CA PRO A 23 -19.177 2.828 -2.242 1.00 0.00 C ATOM 301 C PRO A 23 -18.456 1.859 -3.184 1.00 0.00 C ATOM 302 O PRO A 23 -18.005 0.805 -2.780 1.00 0.00 O ATOM 303 CB PRO A 23 -18.627 4.248 -2.395 1.00 0.00 C ATOM 304 CG PRO A 23 -17.567 4.431 -1.282 1.00 0.00 C ATOM 305 CD PRO A 23 -17.839 3.343 -0.225 1.00 0.00 C ATOM 0 HA PRO A 23 -20.236 2.755 -2.488 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.183 4.388 -3.381 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.424 4.985 -2.297 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.560 4.333 -1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.638 5.425 -0.841 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.940 2.768 -0.005 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.178 3.777 0.716 1.00 0.00 H new ATOM 313 N GLY A 24 -18.342 2.210 -4.437 1.00 0.00 N ATOM 314 CA GLY A 24 -17.649 1.311 -5.403 1.00 0.00 C ATOM 315 C GLY A 24 -16.150 1.616 -5.397 1.00 0.00 C ATOM 316 O GLY A 24 -15.432 1.269 -6.313 1.00 0.00 O ATOM 0 H GLY A 24 -18.699 3.080 -4.833 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.820 0.269 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.056 1.452 -6.404 1.00 0.00 H new ATOM 320 N ALA A 25 -15.672 2.263 -4.370 1.00 0.00 N ATOM 321 CA ALA A 25 -14.220 2.590 -4.301 1.00 0.00 C ATOM 322 C ALA A 25 -13.421 1.307 -4.045 1.00 0.00 C ATOM 323 O ALA A 25 -13.718 0.555 -3.137 1.00 0.00 O ATOM 324 CB ALA A 25 -13.985 3.585 -3.161 1.00 0.00 C ATOM 0 H ALA A 25 -16.226 2.580 -3.574 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.894 3.032 -5.242 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.924 3.829 -3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.557 4.494 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.306 3.141 -2.219 1.00 0.00 H new ATOM 330 N GLN A 26 -12.415 1.044 -4.838 1.00 0.00 N ATOM 331 CA GLN A 26 -11.612 -0.194 -4.635 1.00 0.00 C ATOM 332 C GLN A 26 -10.762 -0.057 -3.368 1.00 0.00 C ATOM 333 O GLN A 26 -10.272 -1.030 -2.833 1.00 0.00 O ATOM 334 CB GLN A 26 -10.695 -0.409 -5.843 1.00 0.00 C ATOM 335 CG GLN A 26 -10.807 -1.859 -6.320 1.00 0.00 C ATOM 336 CD GLN A 26 -11.322 -1.888 -7.761 1.00 0.00 C ATOM 337 OE1 GLN A 26 -11.737 -0.875 -8.290 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.311 -3.013 -8.420 1.00 0.00 N ATOM 0 H GLN A 26 -12.117 1.633 -5.616 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.283 -1.046 -4.528 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.971 0.272 -6.648 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.663 -0.182 -5.574 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.835 -2.348 -6.261 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.483 -2.415 -5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.962 -3.862 -7.974 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.651 -3.044 -9.381 1.00 0.00 H new ATOM 347 N CYS A 27 -10.587 1.142 -2.884 1.00 0.00 N ATOM 348 CA CYS A 27 -9.769 1.338 -1.652 1.00 0.00 C ATOM 349 C CYS A 27 -10.172 2.649 -0.979 1.00 0.00 C ATOM 350 O CYS A 27 -9.984 3.719 -1.523 1.00 0.00 O ATOM 351 CB CYS A 27 -8.284 1.396 -2.018 1.00 0.00 C ATOM 352 SG CYS A 27 -8.082 2.263 -3.594 1.00 0.00 S ATOM 0 H CYS A 27 -10.975 1.995 -3.288 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.941 0.504 -0.971 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.726 1.909 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.877 0.387 -2.091 1.00 0.00 H new ATOM 357 N GLY A 28 -10.720 2.576 0.201 1.00 0.00 N ATOM 358 CA GLY A 28 -11.127 3.825 0.905 1.00 0.00 C ATOM 359 C GLY A 28 -9.874 4.560 1.382 1.00 0.00 C ATOM 360 O GLY A 28 -9.905 5.740 1.668 1.00 0.00 O ATOM 0 H GLY A 28 -10.904 1.710 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.705 4.462 0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.769 3.587 1.753 1.00 0.00 H new ATOM 364 N GLU A 29 -8.773 3.868 1.470 1.00 0.00 N ATOM 365 CA GLU A 29 -7.517 4.521 1.927 1.00 0.00 C ATOM 366 C GLU A 29 -6.331 3.601 1.635 1.00 0.00 C ATOM 367 O GLU A 29 -6.482 2.404 1.494 1.00 0.00 O ATOM 368 CB GLU A 29 -7.606 4.786 3.429 1.00 0.00 C ATOM 369 CG GLU A 29 -6.495 5.751 3.847 1.00 0.00 C ATOM 370 CD GLU A 29 -6.398 5.786 5.373 1.00 0.00 C ATOM 371 OE1 GLU A 29 -5.817 4.870 5.932 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.906 6.728 5.957 1.00 0.00 O ATOM 0 H GLU A 29 -8.689 2.877 1.245 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.379 5.465 1.399 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.580 5.208 3.677 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.514 3.850 3.980 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.544 5.435 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.702 6.750 3.462 1.00 0.00 H new ATOM 379 N GLY A 30 -5.149 4.147 1.541 1.00 0.00 N ATOM 380 CA GLY A 30 -3.960 3.295 1.258 1.00 0.00 C ATOM 381 C GLY A 30 -2.818 4.165 0.729 1.00 0.00 C ATOM 382 O GLY A 30 -3.000 5.329 0.430 1.00 0.00 O ATOM 0 H GLY A 30 -4.956 5.143 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.646 2.778 2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.215 2.528 0.526 1.00 0.00 H new ATOM 386 N LEU A 31 -1.642 3.611 0.609 1.00 0.00 N ATOM 387 CA LEU A 31 -0.492 4.408 0.097 1.00 0.00 C ATOM 388 C LEU A 31 -0.553 4.463 -1.431 1.00 0.00 C ATOM 389 O LEU A 31 0.018 5.334 -2.055 1.00 0.00 O ATOM 390 CB LEU A 31 0.822 3.750 0.527 1.00 0.00 C ATOM 391 CG LEU A 31 1.116 4.097 1.988 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.287 5.611 2.133 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.046 3.630 2.866 1.00 0.00 C ATOM 0 H LEU A 31 -1.428 2.642 0.843 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.543 5.418 0.504 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.756 2.669 0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.637 4.093 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 31 2.033 3.598 2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.496 5.855 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.115 5.945 1.508 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.371 6.112 1.820 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.163 3.877 3.907 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.963 4.129 2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.167 2.551 2.766 1.00 0.00 H new ATOM 405 N CYS A 32 -1.244 3.537 -2.039 1.00 0.00 N ATOM 406 CA CYS A 32 -1.339 3.536 -3.527 1.00 0.00 C ATOM 407 C CYS A 32 -2.811 3.549 -3.943 1.00 0.00 C ATOM 408 O CYS A 32 -3.255 2.722 -4.713 1.00 0.00 O ATOM 409 CB CYS A 32 -0.662 2.283 -4.082 1.00 0.00 C ATOM 410 SG CYS A 32 1.120 2.568 -4.206 1.00 0.00 S ATOM 0 H CYS A 32 -1.746 2.783 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.841 4.421 -3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.861 1.431 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.071 2.039 -5.062 1.00 0.00 H new ATOM 415 N CYS A 33 -3.570 4.482 -3.441 1.00 0.00 N ATOM 416 CA CYS A 33 -5.010 4.547 -3.809 1.00 0.00 C ATOM 417 C CYS A 33 -5.378 5.988 -4.168 1.00 0.00 C ATOM 418 O CYS A 33 -5.453 6.853 -3.318 1.00 0.00 O ATOM 419 CB CYS A 33 -5.860 4.073 -2.628 1.00 0.00 C ATOM 420 SG CYS A 33 -7.611 4.156 -3.071 1.00 0.00 S ATOM 0 H CYS A 33 -3.255 5.202 -2.791 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.198 3.903 -4.668 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.590 3.052 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.666 4.695 -1.754 1.00 0.00 H new ATOM 425 N GLU A 34 -5.612 6.252 -5.426 1.00 0.00 N ATOM 426 CA GLU A 34 -5.981 7.630 -5.848 1.00 0.00 C ATOM 427 C GLU A 34 -7.470 7.655 -6.170 1.00 0.00 C ATOM 428 O GLU A 34 -7.989 6.766 -6.814 1.00 0.00 O ATOM 429 CB GLU A 34 -5.183 8.019 -7.095 1.00 0.00 C ATOM 430 CG GLU A 34 -3.699 7.722 -6.867 1.00 0.00 C ATOM 431 CD GLU A 34 -2.963 7.729 -8.208 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.632 7.764 -9.228 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.743 7.702 -8.192 1.00 0.00 O ATOM 0 H GLU A 34 -5.563 5.568 -6.181 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.757 8.336 -5.049 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.547 7.464 -7.960 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.323 9.078 -7.313 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.267 8.467 -6.199 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.582 6.753 -6.381 1.00 0.00 H new ATOM 440 N GLN A 35 -8.169 8.653 -5.715 1.00 0.00 N ATOM 441 CA GLN A 35 -9.627 8.707 -5.990 1.00 0.00 C ATOM 442 C GLN A 35 -10.288 7.486 -5.349 1.00 0.00 C ATOM 443 O GLN A 35 -11.322 7.023 -5.786 1.00 0.00 O ATOM 444 CB GLN A 35 -9.869 8.693 -7.501 1.00 0.00 C ATOM 445 CG GLN A 35 -10.470 10.032 -7.936 1.00 0.00 C ATOM 446 CD GLN A 35 -9.400 10.876 -8.634 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.126 11.987 -8.228 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.780 10.393 -9.677 1.00 0.00 N ATOM 0 H GLN A 35 -7.797 9.429 -5.168 1.00 0.00 H new ATOM 0 HA GLN A 35 -10.051 9.621 -5.575 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.932 8.515 -8.028 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.543 7.878 -7.764 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -11.310 9.863 -8.610 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.859 10.566 -7.069 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.009 9.460 -10.019 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.067 10.949 -10.149 1.00 0.00 H new ATOM 457 N CYS A 36 -9.687 6.961 -4.316 1.00 0.00 N ATOM 458 CA CYS A 36 -10.266 5.767 -3.639 1.00 0.00 C ATOM 459 C CYS A 36 -10.255 4.578 -4.605 1.00 0.00 C ATOM 460 O CYS A 36 -11.055 3.669 -4.496 1.00 0.00 O ATOM 461 CB CYS A 36 -11.702 6.068 -3.213 1.00 0.00 C ATOM 462 SG CYS A 36 -11.722 6.593 -1.479 1.00 0.00 S ATOM 0 H CYS A 36 -8.818 7.309 -3.911 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.672 5.524 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.124 6.849 -3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.324 5.182 -3.343 1.00 0.00 H new ATOM 467 N LYS A 37 -9.353 4.576 -5.551 1.00 0.00 N ATOM 468 CA LYS A 37 -9.290 3.445 -6.523 1.00 0.00 C ATOM 469 C LYS A 37 -7.886 2.835 -6.504 1.00 0.00 C ATOM 470 O LYS A 37 -6.940 3.445 -6.045 1.00 0.00 O ATOM 471 CB LYS A 37 -9.603 3.962 -7.928 1.00 0.00 C ATOM 472 CG LYS A 37 -10.990 3.476 -8.355 1.00 0.00 C ATOM 473 CD LYS A 37 -11.562 4.430 -9.406 1.00 0.00 C ATOM 474 CE LYS A 37 -12.200 5.634 -8.710 1.00 0.00 C ATOM 475 NZ LYS A 37 -12.446 6.713 -9.708 1.00 0.00 N ATOM 0 H LYS A 37 -8.657 5.308 -5.693 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.020 2.685 -6.245 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.568 5.051 -7.942 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.850 3.609 -8.633 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.925 2.467 -8.761 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.653 3.429 -7.491 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.772 4.762 -10.079 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -12.304 3.914 -10.016 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.138 5.340 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.545 5.999 -7.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.880 7.531 -9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.544 7.000 -10.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.086 6.362 -10.448 1.00 0.00 H new ATOM 489 N PHE A 38 -7.743 1.633 -6.997 1.00 0.00 N ATOM 490 CA PHE A 38 -6.401 0.984 -7.002 1.00 0.00 C ATOM 491 C PHE A 38 -5.476 1.713 -7.976 1.00 0.00 C ATOM 492 O PHE A 38 -5.803 1.905 -9.130 1.00 0.00 O ATOM 493 CB PHE A 38 -6.538 -0.474 -7.456 1.00 0.00 C ATOM 494 CG PHE A 38 -7.056 -1.337 -6.324 1.00 0.00 C ATOM 495 CD1 PHE A 38 -7.436 -0.761 -5.106 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.154 -2.723 -6.501 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.913 -1.570 -4.068 1.00 0.00 C ATOM 498 CE2 PHE A 38 -7.631 -3.531 -5.462 1.00 0.00 C ATOM 499 CZ PHE A 38 -8.011 -2.953 -4.245 1.00 0.00 C ATOM 0 H PHE A 38 -8.497 1.074 -7.396 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.985 1.026 -5.995 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.217 -0.534 -8.306 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.571 -0.848 -7.793 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.361 0.307 -4.967 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.861 -3.169 -7.440 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -8.206 -1.125 -3.129 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.706 -4.600 -5.599 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.380 -3.575 -3.443 1.00 0.00 H new ATOM 509 N SER A 39 -4.316 2.104 -7.528 1.00 0.00 N ATOM 510 CA SER A 39 -3.369 2.798 -8.444 1.00 0.00 C ATOM 511 C SER A 39 -2.898 1.795 -9.498 1.00 0.00 C ATOM 512 O SER A 39 -3.536 0.787 -9.730 1.00 0.00 O ATOM 513 CB SER A 39 -2.167 3.309 -7.648 1.00 0.00 C ATOM 514 OG SER A 39 -2.629 4.051 -6.527 1.00 0.00 O ATOM 0 H SER A 39 -3.984 1.974 -6.572 1.00 0.00 H new ATOM 0 HA SER A 39 -3.861 3.644 -8.923 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.553 2.472 -7.317 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.538 3.936 -8.280 1.00 0.00 H new ATOM 0 HG SER A 39 -3.345 3.554 -6.078 1.00 0.00 H new ATOM 520 N ARG A 40 -1.792 2.050 -10.137 1.00 0.00 N ATOM 521 CA ARG A 40 -1.301 1.092 -11.166 1.00 0.00 C ATOM 522 C ARG A 40 0.093 0.593 -10.775 1.00 0.00 C ATOM 523 O ARG A 40 0.861 1.298 -10.151 1.00 0.00 O ATOM 524 CB ARG A 40 -1.230 1.792 -12.526 1.00 0.00 C ATOM 525 CG ARG A 40 -1.852 0.895 -13.599 1.00 0.00 C ATOM 526 CD ARG A 40 -2.288 1.751 -14.789 1.00 0.00 C ATOM 527 NE ARG A 40 -2.944 0.885 -15.810 1.00 0.00 N ATOM 528 CZ ARG A 40 -4.238 0.711 -15.786 1.00 0.00 C ATOM 529 NH1 ARG A 40 -5.036 1.708 -16.053 1.00 0.00 N ATOM 530 NH2 ARG A 40 -4.734 -0.461 -15.495 1.00 0.00 N ATOM 0 H ARG A 40 -1.209 2.875 -9.993 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.986 0.246 -11.229 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.758 2.745 -12.484 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.193 2.013 -12.779 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.132 0.144 -13.922 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.709 0.360 -13.189 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.977 2.528 -14.459 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.425 2.255 -15.224 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.382 0.428 -16.528 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.649 2.624 -16.281 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.047 1.571 -16.034 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -4.111 -1.241 -15.286 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.745 -0.597 -15.476 1.00 0.00 H new ATOM 544 N ALA A 41 0.430 -0.615 -11.141 1.00 0.00 N ATOM 545 CA ALA A 41 1.775 -1.152 -10.792 1.00 0.00 C ATOM 546 C ALA A 41 2.840 -0.164 -11.259 1.00 0.00 C ATOM 547 O ALA A 41 2.551 0.780 -11.968 1.00 0.00 O ATOM 548 CB ALA A 41 1.981 -2.500 -11.484 1.00 0.00 C ATOM 0 H ALA A 41 -0.169 -1.252 -11.666 1.00 0.00 H new ATOM 0 HA ALA A 41 1.851 -1.289 -9.713 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.965 -2.893 -11.229 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.214 -3.200 -11.153 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.911 -2.369 -12.564 1.00 0.00 H new ATOM 554 N GLY A 42 4.066 -0.353 -10.858 1.00 0.00 N ATOM 555 CA GLY A 42 5.121 0.603 -11.278 1.00 0.00 C ATOM 556 C GLY A 42 4.867 1.920 -10.554 1.00 0.00 C ATOM 557 O GLY A 42 5.177 2.985 -11.048 1.00 0.00 O ATOM 0 H GLY A 42 4.379 -1.121 -10.264 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.109 0.215 -11.031 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.097 0.749 -12.358 1.00 0.00 H new ATOM 561 N LYS A 43 4.285 1.854 -9.386 1.00 0.00 N ATOM 562 CA LYS A 43 3.993 3.108 -8.638 1.00 0.00 C ATOM 563 C LYS A 43 4.789 3.131 -7.338 1.00 0.00 C ATOM 564 O LYS A 43 4.573 2.330 -6.450 1.00 0.00 O ATOM 565 CB LYS A 43 2.496 3.179 -8.324 1.00 0.00 C ATOM 566 CG LYS A 43 2.232 4.317 -7.336 1.00 0.00 C ATOM 567 CD LYS A 43 2.660 5.647 -7.959 1.00 0.00 C ATOM 568 CE LYS A 43 1.601 6.106 -8.963 1.00 0.00 C ATOM 569 NZ LYS A 43 1.768 7.563 -9.229 1.00 0.00 N ATOM 0 H LYS A 43 4.001 0.991 -8.921 1.00 0.00 H new ATOM 0 HA LYS A 43 4.278 3.965 -9.248 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.929 3.341 -9.241 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.157 2.232 -7.903 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.174 4.349 -7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.782 4.144 -6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.789 6.400 -7.181 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.623 5.534 -8.457 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.696 5.543 -9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.603 5.909 -8.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.048 7.876 -9.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.657 8.093 -8.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.716 7.738 -9.620 1.00 0.00 H new ATOM 583 N ILE A 44 5.709 4.047 -7.213 1.00 0.00 N ATOM 584 CA ILE A 44 6.511 4.120 -5.966 1.00 0.00 C ATOM 585 C ILE A 44 5.579 4.407 -4.788 1.00 0.00 C ATOM 586 O ILE A 44 4.789 5.332 -4.821 1.00 0.00 O ATOM 587 CB ILE A 44 7.544 5.242 -6.085 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.193 5.485 -4.720 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.850 6.523 -6.552 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.103 4.308 -4.367 1.00 0.00 C ATOM 0 H ILE A 44 5.938 4.745 -7.920 1.00 0.00 H new ATOM 0 HA ILE A 44 7.026 3.173 -5.806 1.00 0.00 H new ATOM 0 HB ILE A 44 8.310 4.957 -6.806 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.769 6.410 -4.740 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.424 5.605 -3.957 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.584 7.324 -6.638 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.385 6.352 -7.523 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.086 6.807 -5.829 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.564 4.483 -3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.514 3.391 -4.330 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.880 4.209 -5.125 1.00 0.00 H new ATOM 602 N CYS A 45 5.661 3.628 -3.748 1.00 0.00 N ATOM 603 CA CYS A 45 4.775 3.864 -2.570 1.00 0.00 C ATOM 604 C CYS A 45 5.608 4.377 -1.396 1.00 0.00 C ATOM 605 O CYS A 45 5.087 4.946 -0.457 1.00 0.00 O ATOM 606 CB CYS A 45 4.076 2.564 -2.173 1.00 0.00 C ATOM 607 SG CYS A 45 5.225 1.173 -2.317 1.00 0.00 S ATOM 0 H CYS A 45 6.301 2.839 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 45 4.023 4.607 -2.834 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.708 2.638 -1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.209 2.398 -2.813 1.00 0.00 H new ATOM 612 N ARG A 46 6.895 4.185 -1.440 1.00 0.00 N ATOM 613 CA ARG A 46 7.754 4.667 -0.323 1.00 0.00 C ATOM 614 C ARG A 46 9.164 4.932 -0.843 1.00 0.00 C ATOM 615 O ARG A 46 9.645 4.269 -1.740 1.00 0.00 O ATOM 616 CB ARG A 46 7.797 3.611 0.781 1.00 0.00 C ATOM 617 CG ARG A 46 6.444 2.898 0.857 1.00 0.00 C ATOM 618 CD ARG A 46 6.481 1.839 1.959 1.00 0.00 C ATOM 619 NE ARG A 46 7.507 0.811 1.630 1.00 0.00 N ATOM 620 CZ ARG A 46 8.422 0.499 2.506 1.00 0.00 C ATOM 621 NH1 ARG A 46 9.241 1.412 2.949 1.00 0.00 N ATOM 622 NH2 ARG A 46 8.516 -0.727 2.942 1.00 0.00 N ATOM 0 H ARG A 46 7.390 3.716 -2.199 1.00 0.00 H new ATOM 0 HA ARG A 46 7.342 5.591 0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.589 2.890 0.579 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.028 4.079 1.738 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.653 3.620 1.059 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.213 2.432 -0.101 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.712 2.305 2.917 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.502 1.371 2.060 1.00 0.00 H new ATOM 0 HE ARG A 46 7.494 0.351 0.720 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.167 2.371 2.611 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.956 1.167 3.634 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.874 -1.441 2.598 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.231 -0.971 3.627 1.00 0.00 H new ATOM 636 N ILE A 47 9.822 5.912 -0.292 1.00 0.00 N ATOM 637 CA ILE A 47 11.195 6.242 -0.757 1.00 0.00 C ATOM 638 C ILE A 47 12.135 6.354 0.450 1.00 0.00 C ATOM 639 O ILE A 47 12.391 7.435 0.940 1.00 0.00 O ATOM 640 CB ILE A 47 11.145 7.569 -1.514 1.00 0.00 C ATOM 641 CG1 ILE A 47 12.513 7.872 -2.118 1.00 0.00 C ATOM 642 CG2 ILE A 47 10.748 8.695 -0.557 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.371 9.029 -3.103 1.00 0.00 C ATOM 0 H ILE A 47 9.467 6.500 0.462 1.00 0.00 H new ATOM 0 HA ILE A 47 11.569 5.458 -1.416 1.00 0.00 H new ATOM 0 HB ILE A 47 10.407 7.496 -2.313 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.223 8.130 -1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.905 6.991 -2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 47 10.714 9.639 -1.100 1.00 0.00 H new ATOM 0 HG22 ILE A 47 9.766 8.484 -0.134 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.481 8.765 0.246 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.343 9.255 -3.541 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.673 8.751 -3.892 1.00 0.00 H new ATOM 0 HD13 ILE A 47 11.996 9.908 -2.580 1.00 0.00 H new ATOM 655 N PRO A 48 12.619 5.222 0.893 1.00 0.00 N ATOM 656 CA PRO A 48 13.536 5.145 2.045 1.00 0.00 C ATOM 657 C PRO A 48 14.949 5.570 1.636 1.00 0.00 C ATOM 658 O PRO A 48 15.572 4.959 0.790 1.00 0.00 O ATOM 659 CB PRO A 48 13.498 3.664 2.434 1.00 0.00 C ATOM 660 CG PRO A 48 13.034 2.895 1.175 1.00 0.00 C ATOM 661 CD PRO A 48 12.302 3.914 0.283 1.00 0.00 C ATOM 0 HA PRO A 48 13.251 5.803 2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 48 14.481 3.322 2.758 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.813 3.498 3.265 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.885 2.461 0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.373 2.071 1.445 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.648 3.861 -0.749 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.228 3.731 0.268 1.00 0.00 H new ATOM 669 N ARG A 49 15.458 6.613 2.232 1.00 0.00 N ATOM 670 CA ARG A 49 16.830 7.079 1.881 1.00 0.00 C ATOM 671 C ARG A 49 17.840 6.485 2.865 1.00 0.00 C ATOM 672 O ARG A 49 17.789 6.743 4.052 1.00 0.00 O ATOM 673 CB ARG A 49 16.881 8.606 1.954 1.00 0.00 C ATOM 674 CG ARG A 49 18.286 9.089 1.593 1.00 0.00 C ATOM 675 CD ARG A 49 18.290 9.621 0.159 1.00 0.00 C ATOM 676 NE ARG A 49 19.220 8.806 -0.671 1.00 0.00 N ATOM 677 CZ ARG A 49 19.275 8.991 -1.962 1.00 0.00 C ATOM 678 NH1 ARG A 49 18.818 10.098 -2.481 1.00 0.00 N ATOM 679 NH2 ARG A 49 19.785 8.070 -2.731 1.00 0.00 N ATOM 0 H ARG A 49 14.983 7.163 2.947 1.00 0.00 H new ATOM 0 HA ARG A 49 17.077 6.754 0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.150 9.038 1.270 1.00 0.00 H new ATOM 0 HB3 ARG A 49 16.616 8.941 2.957 1.00 0.00 H new ATOM 0 HG2 ARG A 49 18.602 9.871 2.283 1.00 0.00 H new ATOM 0 HG3 ARG A 49 19.000 8.271 1.691 1.00 0.00 H new ATOM 0 HD2 ARG A 49 17.284 9.581 -0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 49 18.598 10.667 0.149 1.00 0.00 H new ATOM 0 HE ARG A 49 19.814 8.103 -0.231 1.00 0.00 H new ATOM 0 HH11 ARG A 49 18.419 10.817 -1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 49 18.860 10.244 -3.490 1.00 0.00 H new ATOM 0 HH21 ARG A 49 20.141 7.205 -2.324 1.00 0.00 H new ATOM 0 HH22 ARG A 49 19.828 8.214 -3.740 1.00 0.00 H new ATOM 693 N GLY A 50 18.757 5.693 2.383 1.00 0.00 N ATOM 694 CA GLY A 50 19.770 5.084 3.290 1.00 0.00 C ATOM 695 C GLY A 50 20.081 3.659 2.828 1.00 0.00 C ATOM 696 O GLY A 50 19.833 2.699 3.532 1.00 0.00 O ATOM 0 H GLY A 50 18.849 5.441 1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 50 20.680 5.684 3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 50 19.396 5.072 4.314 1.00 0.00 H new ATOM 700 N GLU A 51 20.625 3.511 1.650 1.00 0.00 N ATOM 701 CA GLU A 51 20.953 2.148 1.144 1.00 0.00 C ATOM 702 C GLU A 51 19.665 1.337 0.979 1.00 0.00 C ATOM 703 O GLU A 51 19.690 0.125 0.898 1.00 0.00 O ATOM 704 CB GLU A 51 21.875 1.441 2.140 1.00 0.00 C ATOM 705 CG GLU A 51 23.248 1.223 1.499 1.00 0.00 C ATOM 706 CD GLU A 51 23.506 -0.277 1.339 1.00 0.00 C ATOM 707 OE1 GLU A 51 23.809 -0.915 2.334 1.00 0.00 O ATOM 708 OE2 GLU A 51 23.396 -0.760 0.225 1.00 0.00 O ATOM 0 H GLU A 51 20.856 4.276 1.016 1.00 0.00 H new ATOM 0 HA GLU A 51 21.454 2.232 0.180 1.00 0.00 H new ATOM 0 HB2 GLU A 51 21.976 2.039 3.046 1.00 0.00 H new ATOM 0 HB3 GLU A 51 21.444 0.484 2.435 1.00 0.00 H new ATOM 0 HG2 GLU A 51 23.290 1.715 0.527 1.00 0.00 H new ATOM 0 HG3 GLU A 51 24.025 1.672 2.117 1.00 0.00 H new ATOM 715 N MET A 52 18.539 1.995 0.927 1.00 0.00 N ATOM 716 CA MET A 52 17.253 1.259 0.766 1.00 0.00 C ATOM 717 C MET A 52 16.758 1.405 -0.677 1.00 0.00 C ATOM 718 O MET A 52 16.932 2.442 -1.286 1.00 0.00 O ATOM 719 CB MET A 52 16.210 1.839 1.724 1.00 0.00 C ATOM 720 CG MET A 52 16.565 1.456 3.162 1.00 0.00 C ATOM 721 SD MET A 52 15.072 0.914 4.029 1.00 0.00 S ATOM 722 CE MET A 52 15.091 2.176 5.324 1.00 0.00 C ATOM 0 H MET A 52 18.454 3.010 0.989 1.00 0.00 H new ATOM 0 HA MET A 52 17.407 0.204 0.992 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.173 2.924 1.624 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.219 1.462 1.471 1.00 0.00 H new ATOM 0 HG2 MET A 52 17.309 0.659 3.164 1.00 0.00 H new ATOM 0 HG3 MET A 52 17.009 2.308 3.677 1.00 0.00 H new ATOM 0 HE1 MET A 52 14.105 2.239 5.785 1.00 0.00 H new ATOM 0 HE2 MET A 52 15.829 1.910 6.081 1.00 0.00 H new ATOM 0 HE3 MET A 52 15.350 3.141 4.888 1.00 0.00 H new ATOM 732 N PRO A 53 16.148 0.360 -1.180 1.00 0.00 N ATOM 733 CA PRO A 53 15.608 0.341 -2.552 1.00 0.00 C ATOM 734 C PRO A 53 14.297 1.131 -2.619 1.00 0.00 C ATOM 735 O PRO A 53 13.922 1.808 -1.681 1.00 0.00 O ATOM 736 CB PRO A 53 15.369 -1.146 -2.826 1.00 0.00 C ATOM 737 CG PRO A 53 15.242 -1.827 -1.443 1.00 0.00 C ATOM 738 CD PRO A 53 15.938 -0.897 -0.431 1.00 0.00 C ATOM 0 HA PRO A 53 16.275 0.798 -3.283 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.464 -1.292 -3.416 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.194 -1.574 -3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.195 -1.974 -1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.710 -2.811 -1.451 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.320 -0.736 0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.883 -1.318 -0.087 1.00 0.00 H new ATOM 746 N ASP A 54 13.597 1.052 -3.718 1.00 0.00 N ATOM 747 CA ASP A 54 12.314 1.802 -3.840 1.00 0.00 C ATOM 748 C ASP A 54 11.137 0.846 -3.625 1.00 0.00 C ATOM 749 O ASP A 54 11.278 -0.357 -3.703 1.00 0.00 O ATOM 750 CB ASP A 54 12.214 2.423 -5.236 1.00 0.00 C ATOM 751 CG ASP A 54 13.175 3.611 -5.338 1.00 0.00 C ATOM 752 OD1 ASP A 54 12.774 4.704 -4.974 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.292 3.407 -5.782 1.00 0.00 O ATOM 0 H ASP A 54 13.858 0.501 -4.536 1.00 0.00 H new ATOM 0 HA ASP A 54 12.285 2.590 -3.087 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.457 1.679 -5.995 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.192 2.751 -5.427 1.00 0.00 H new ATOM 758 N ASP A 55 9.975 1.377 -3.360 1.00 0.00 N ATOM 759 CA ASP A 55 8.785 0.507 -3.142 1.00 0.00 C ATOM 760 C ASP A 55 7.782 0.728 -4.280 1.00 0.00 C ATOM 761 O ASP A 55 7.095 1.726 -4.328 1.00 0.00 O ATOM 762 CB ASP A 55 8.133 0.863 -1.805 1.00 0.00 C ATOM 763 CG ASP A 55 9.205 0.927 -0.716 1.00 0.00 C ATOM 764 OD1 ASP A 55 9.943 1.898 -0.694 1.00 0.00 O ATOM 765 OD2 ASP A 55 9.269 0.003 0.078 1.00 0.00 O ATOM 0 H ASP A 55 9.798 2.379 -3.285 1.00 0.00 H new ATOM 0 HA ASP A 55 9.092 -0.539 -3.126 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.620 1.822 -1.882 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.380 0.119 -1.546 1.00 0.00 H new ATOM 770 N ARG A 56 7.704 -0.195 -5.199 1.00 0.00 N ATOM 771 CA ARG A 56 6.763 -0.043 -6.345 1.00 0.00 C ATOM 772 C ARG A 56 5.473 -0.815 -6.077 1.00 0.00 C ATOM 773 O ARG A 56 5.491 -1.983 -5.744 1.00 0.00 O ATOM 774 CB ARG A 56 7.425 -0.597 -7.603 1.00 0.00 C ATOM 775 CG ARG A 56 6.785 0.040 -8.832 1.00 0.00 C ATOM 776 CD ARG A 56 7.823 0.894 -9.565 1.00 0.00 C ATOM 777 NE ARG A 56 8.756 0.010 -10.318 1.00 0.00 N ATOM 778 CZ ARG A 56 9.956 0.431 -10.614 1.00 0.00 C ATOM 779 NH1 ARG A 56 10.900 0.392 -9.714 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.212 0.893 -11.808 1.00 0.00 N ATOM 0 H ARG A 56 8.255 -1.053 -5.205 1.00 0.00 H new ATOM 0 HA ARG A 56 6.523 1.012 -6.475 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.495 -0.389 -7.587 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.312 -1.680 -7.640 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.400 -0.733 -9.497 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.936 0.656 -8.535 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.325 1.581 -10.249 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.379 1.502 -8.851 1.00 0.00 H new ATOM 0 HE ARG A 56 8.458 -0.923 -10.602 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.700 0.033 -8.780 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.838 0.721 -9.944 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.474 0.925 -12.511 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.150 1.221 -12.037 1.00 0.00 H new ATOM 794 N CYS A 57 4.351 -0.171 -6.242 1.00 0.00 N ATOM 795 CA CYS A 57 3.057 -0.869 -6.020 1.00 0.00 C ATOM 796 C CYS A 57 2.758 -1.729 -7.242 1.00 0.00 C ATOM 797 O CYS A 57 3.302 -1.504 -8.308 1.00 0.00 O ATOM 798 CB CYS A 57 1.938 0.154 -5.834 1.00 0.00 C ATOM 799 SG CYS A 57 1.922 0.718 -4.115 1.00 0.00 S ATOM 0 H CYS A 57 4.276 0.807 -6.521 1.00 0.00 H new ATOM 0 HA CYS A 57 3.120 -1.489 -5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 57 2.088 1.000 -6.505 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.977 -0.291 -6.092 1.00 0.00 H new ATOM 804 N THR A 58 1.905 -2.709 -7.094 1.00 0.00 N ATOM 805 CA THR A 58 1.570 -3.594 -8.246 1.00 0.00 C ATOM 806 C THR A 58 0.340 -3.054 -8.976 1.00 0.00 C ATOM 807 O THR A 58 -0.143 -3.651 -9.919 1.00 0.00 O ATOM 808 CB THR A 58 1.280 -5.009 -7.735 1.00 0.00 C ATOM 809 OG1 THR A 58 -0.098 -5.117 -7.404 1.00 0.00 O ATOM 810 CG2 THR A 58 2.129 -5.296 -6.494 1.00 0.00 C ATOM 0 H THR A 58 1.425 -2.934 -6.222 1.00 0.00 H new ATOM 0 HA THR A 58 2.414 -3.620 -8.936 1.00 0.00 H new ATOM 0 HB THR A 58 1.527 -5.732 -8.513 1.00 0.00 H new ATOM 0 HG1 THR A 58 -0.286 -6.022 -7.078 1.00 0.00 H new ATOM 0 HG21 THR A 58 1.919 -6.303 -6.135 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.186 -5.215 -6.749 1.00 0.00 H new ATOM 0 HG23 THR A 58 1.888 -4.575 -5.713 1.00 0.00 H new ATOM 818 N GLY A 59 -0.175 -1.934 -8.554 1.00 0.00 N ATOM 819 CA GLY A 59 -1.374 -1.370 -9.234 1.00 0.00 C ATOM 820 C GLY A 59 -2.640 -1.937 -8.590 1.00 0.00 C ATOM 821 O GLY A 59 -3.455 -1.210 -8.058 1.00 0.00 O ATOM 0 H GLY A 59 0.180 -1.386 -7.771 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.370 -0.283 -9.158 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.352 -1.615 -10.296 1.00 0.00 H new ATOM 825 N GLN A 60 -2.810 -3.230 -8.629 1.00 0.00 N ATOM 826 CA GLN A 60 -4.022 -3.837 -8.015 1.00 0.00 C ATOM 827 C GLN A 60 -3.929 -3.720 -6.493 1.00 0.00 C ATOM 828 O GLN A 60 -4.874 -3.996 -5.780 1.00 0.00 O ATOM 829 CB GLN A 60 -4.112 -5.315 -8.406 1.00 0.00 C ATOM 830 CG GLN A 60 -4.040 -5.448 -9.928 1.00 0.00 C ATOM 831 CD GLN A 60 -3.797 -6.911 -10.301 1.00 0.00 C ATOM 832 OE1 GLN A 60 -3.148 -7.200 -11.286 1.00 0.00 O ATOM 833 NE2 GLN A 60 -4.295 -7.854 -9.549 1.00 0.00 N ATOM 0 H GLN A 60 -2.163 -3.891 -9.059 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.910 -3.314 -8.371 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.299 -5.874 -7.943 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -5.044 -5.743 -8.037 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.968 -5.096 -10.379 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.238 -4.823 -10.321 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.840 -7.612 -8.722 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.139 -8.833 -9.789 1.00 0.00 H new ATOM 842 N SER A 61 -2.795 -3.314 -5.988 1.00 0.00 N ATOM 843 CA SER A 61 -2.644 -3.184 -4.512 1.00 0.00 C ATOM 844 C SER A 61 -2.861 -1.728 -4.098 1.00 0.00 C ATOM 845 O SER A 61 -2.224 -0.826 -4.606 1.00 0.00 O ATOM 846 CB SER A 61 -1.237 -3.620 -4.103 1.00 0.00 C ATOM 847 OG SER A 61 -1.133 -3.595 -2.686 1.00 0.00 O ATOM 0 H SER A 61 -1.969 -3.067 -6.533 1.00 0.00 H new ATOM 0 HA SER A 61 -3.382 -3.816 -4.018 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.031 -4.623 -4.477 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.495 -2.956 -4.546 1.00 0.00 H new ATOM 0 HG SER A 61 -0.761 -2.734 -2.400 1.00 0.00 H new ATOM 853 N ALA A 62 -3.751 -1.492 -3.174 1.00 0.00 N ATOM 854 CA ALA A 62 -4.002 -0.096 -2.722 1.00 0.00 C ATOM 855 C ALA A 62 -2.934 0.302 -1.705 1.00 0.00 C ATOM 856 O ALA A 62 -2.498 1.435 -1.657 1.00 0.00 O ATOM 857 CB ALA A 62 -5.382 -0.011 -2.067 1.00 0.00 C ATOM 0 H ALA A 62 -4.315 -2.206 -2.713 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.965 0.578 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.565 1.011 -1.736 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -6.146 -0.301 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.419 -0.682 -1.209 1.00 0.00 H new ATOM 863 N ASP A 63 -2.509 -0.623 -0.890 1.00 0.00 N ATOM 864 CA ASP A 63 -1.468 -0.299 0.123 1.00 0.00 C ATOM 865 C ASP A 63 -0.090 -0.642 -0.442 1.00 0.00 C ATOM 866 O ASP A 63 0.045 -1.015 -1.589 1.00 0.00 O ATOM 867 CB ASP A 63 -1.717 -1.117 1.391 1.00 0.00 C ATOM 868 CG ASP A 63 -3.222 -1.247 1.629 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.825 -2.118 1.023 1.00 0.00 O ATOM 870 OD2 ASP A 63 -3.747 -0.475 2.414 1.00 0.00 O ATOM 0 H ASP A 63 -2.838 -1.589 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.511 0.763 0.364 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.267 -2.105 1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.243 -0.635 2.246 1.00 0.00 H new ATOM 875 N CYS A 64 0.936 -0.517 0.353 1.00 0.00 N ATOM 876 CA CYS A 64 2.301 -0.836 -0.147 1.00 0.00 C ATOM 877 C CYS A 64 3.006 -1.765 0.836 1.00 0.00 C ATOM 878 O CYS A 64 3.113 -1.467 2.008 1.00 0.00 O ATOM 879 CB CYS A 64 3.103 0.455 -0.306 1.00 0.00 C ATOM 880 SG CYS A 64 4.823 0.047 -0.692 1.00 0.00 S ATOM 0 H CYS A 64 0.888 -0.209 1.324 1.00 0.00 H new ATOM 0 HA CYS A 64 2.224 -1.333 -1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.675 1.067 -1.100 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.054 1.043 0.611 1.00 0.00 H new ATOM 885 N PRO A 65 3.465 -2.875 0.318 1.00 0.00 N ATOM 886 CA PRO A 65 4.167 -3.885 1.113 1.00 0.00 C ATOM 887 C PRO A 65 5.621 -3.466 1.354 1.00 0.00 C ATOM 888 O PRO A 65 5.964 -2.304 1.261 1.00 0.00 O ATOM 889 CB PRO A 65 4.097 -5.133 0.233 1.00 0.00 C ATOM 890 CG PRO A 65 3.868 -4.652 -1.215 1.00 0.00 C ATOM 891 CD PRO A 65 3.323 -3.224 -1.114 1.00 0.00 C ATOM 0 HA PRO A 65 3.731 -4.036 2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.019 -5.709 0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.286 -5.787 0.555 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.798 -4.674 -1.783 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.162 -5.301 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.886 -2.538 -1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.282 -3.172 -1.434 1.00 0.00 H new ATOM 899 N ARG A 66 6.476 -4.402 1.665 1.00 0.00 N ATOM 900 CA ARG A 66 7.905 -4.055 1.912 1.00 0.00 C ATOM 901 C ARG A 66 8.807 -4.941 1.052 1.00 0.00 C ATOM 902 O ARG A 66 8.372 -5.924 0.485 1.00 0.00 O ATOM 903 CB ARG A 66 8.234 -4.275 3.390 1.00 0.00 C ATOM 904 CG ARG A 66 7.985 -5.741 3.757 1.00 0.00 C ATOM 905 CD ARG A 66 8.604 -6.037 5.122 1.00 0.00 C ATOM 906 NE ARG A 66 8.005 -5.135 6.145 1.00 0.00 N ATOM 907 CZ ARG A 66 6.726 -5.194 6.399 1.00 0.00 C ATOM 908 NH1 ARG A 66 6.253 -6.160 7.138 1.00 0.00 N ATOM 909 NH2 ARG A 66 5.922 -4.287 5.915 1.00 0.00 N ATOM 0 H ARG A 66 6.247 -5.392 1.759 1.00 0.00 H new ATOM 0 HA ARG A 66 8.073 -3.010 1.652 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.274 -4.012 3.585 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.619 -3.624 4.011 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.914 -5.944 3.780 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.418 -6.395 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.431 -7.078 5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.684 -5.893 5.082 1.00 0.00 H new ATOM 0 HE ARG A 66 8.594 -4.471 6.647 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.883 -6.868 7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.254 -6.207 7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.293 -3.532 5.338 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.923 -4.333 6.113 1.00 0.00 H new