USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 432 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 8 SER OG : rot -120:sc= -0.687 USER MOD Set 1.2: A 11 ASN : amide:sc= -1.08! C(o=-1.8!,f=-10!) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0016 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0437 K(o=-0.044,f=-1.2!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -66:sc= -2.16! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.24) USER MOD Single : A 53 ASN : amide:sc= -0.216 K(o=-0.22,f=-1.7!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.345 USER MOD Single : A 60 GLN :FLIP amide:sc= -0.0772 F(o=-0.79,f=-0.077) USER MOD Single : A 61 SER OG : rot -96:sc= 0.0772 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.158 K(o=-0.16,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.580 -0.999 -2.224 1.00 0.00 N ATOM 48 CA CYS A 4 9.173 0.427 -2.381 1.00 0.00 C ATOM 49 C CYS A 4 7.811 0.491 -3.064 1.00 0.00 C ATOM 50 O CYS A 4 7.703 0.800 -4.234 1.00 0.00 O ATOM 51 CB CYS A 4 10.208 1.177 -3.209 1.00 0.00 C ATOM 52 SG CYS A 4 9.954 2.958 -3.043 1.00 0.00 S ATOM 0 HA CYS A 4 9.107 0.895 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.212 0.912 -2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.129 0.886 -4.256 1.00 0.00 H new ATOM 57 N ASP A 5 6.771 0.198 -2.330 1.00 0.00 N ATOM 58 CA ASP A 5 5.400 0.233 -2.908 1.00 0.00 C ATOM 59 C ASP A 5 5.269 1.436 -3.847 1.00 0.00 C ATOM 60 O ASP A 5 4.607 1.372 -4.863 1.00 0.00 O ATOM 61 CB ASP A 5 4.377 0.349 -1.776 1.00 0.00 C ATOM 62 CG ASP A 5 2.996 -0.050 -2.298 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.512 0.609 -3.204 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.442 -1.007 -1.782 1.00 0.00 O ATOM 0 H ASP A 5 6.815 -0.066 -1.346 1.00 0.00 H new ATOM 0 HA ASP A 5 5.217 -0.682 -3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.664 -0.295 -0.944 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.353 1.370 -1.395 1.00 0.00 H new ATOM 69 N CYS A 6 5.906 2.529 -3.521 1.00 0.00 N ATOM 70 CA CYS A 6 5.826 3.728 -4.405 1.00 0.00 C ATOM 71 C CYS A 6 7.197 4.405 -4.468 1.00 0.00 C ATOM 72 O CYS A 6 7.829 4.643 -3.458 1.00 0.00 O ATOM 73 CB CYS A 6 4.797 4.715 -3.852 1.00 0.00 C ATOM 74 SG CYS A 6 3.236 3.855 -3.551 1.00 0.00 S ATOM 0 H CYS A 6 6.477 2.643 -2.683 1.00 0.00 H new ATOM 0 HA CYS A 6 5.523 3.417 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.164 5.159 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.644 5.531 -4.558 1.00 0.00 H new ATOM 79 N SER A 7 7.663 4.717 -5.647 1.00 0.00 N ATOM 80 CA SER A 7 8.994 5.376 -5.771 1.00 0.00 C ATOM 81 C SER A 7 8.838 6.889 -5.602 1.00 0.00 C ATOM 82 O SER A 7 9.739 7.651 -5.893 1.00 0.00 O ATOM 83 CB SER A 7 9.585 5.073 -7.148 1.00 0.00 C ATOM 84 OG SER A 7 8.638 5.416 -8.151 1.00 0.00 O ATOM 0 H SER A 7 7.180 4.544 -6.529 1.00 0.00 H new ATOM 0 HA SER A 7 9.660 4.995 -4.997 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.506 5.637 -7.293 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.843 4.017 -7.221 1.00 0.00 H new ATOM 0 HG SER A 7 9.014 5.225 -9.035 1.00 0.00 H new ATOM 90 N SER A 8 7.704 7.332 -5.131 1.00 0.00 N ATOM 91 CA SER A 8 7.498 8.796 -4.944 1.00 0.00 C ATOM 92 C SER A 8 7.707 9.153 -3.465 1.00 0.00 C ATOM 93 O SER A 8 7.102 8.554 -2.599 1.00 0.00 O ATOM 94 CB SER A 8 6.073 9.163 -5.359 1.00 0.00 C ATOM 95 OG SER A 8 5.274 7.988 -5.383 1.00 0.00 O ATOM 0 H SER A 8 6.913 6.744 -4.868 1.00 0.00 H new ATOM 0 HA SER A 8 8.210 9.348 -5.557 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.654 9.888 -4.661 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.078 9.634 -6.342 1.00 0.00 H new ATOM 0 HG SER A 8 4.917 7.854 -6.286 1.00 0.00 H new ATOM 101 N PRO A 9 8.560 10.118 -3.218 1.00 0.00 N ATOM 102 CA PRO A 9 8.866 10.572 -1.849 1.00 0.00 C ATOM 103 C PRO A 9 7.755 11.484 -1.320 1.00 0.00 C ATOM 104 O PRO A 9 7.620 11.688 -0.131 1.00 0.00 O ATOM 105 CB PRO A 9 10.173 11.352 -2.014 1.00 0.00 C ATOM 106 CG PRO A 9 10.238 11.786 -3.497 1.00 0.00 C ATOM 107 CD PRO A 9 9.297 10.844 -4.273 1.00 0.00 C ATOM 0 HA PRO A 9 8.948 9.751 -1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.194 12.219 -1.354 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.031 10.732 -1.753 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.927 12.824 -3.611 1.00 0.00 H new ATOM 0 HG3 PRO A 9 11.257 11.715 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.620 11.402 -4.920 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.856 10.160 -4.911 1.00 0.00 H new ATOM 115 N GLU A 10 6.958 12.035 -2.195 1.00 0.00 N ATOM 116 CA GLU A 10 5.860 12.933 -1.741 1.00 0.00 C ATOM 117 C GLU A 10 4.530 12.177 -1.772 1.00 0.00 C ATOM 118 O GLU A 10 3.488 12.720 -1.462 1.00 0.00 O ATOM 119 CB GLU A 10 5.776 14.144 -2.672 1.00 0.00 C ATOM 120 CG GLU A 10 5.830 15.430 -1.846 1.00 0.00 C ATOM 121 CD GLU A 10 5.457 16.620 -2.733 1.00 0.00 C ATOM 122 OE1 GLU A 10 5.062 16.389 -3.864 1.00 0.00 O ATOM 123 OE2 GLU A 10 5.574 17.741 -2.266 1.00 0.00 O ATOM 0 H GLU A 10 7.020 11.902 -3.204 1.00 0.00 H new ATOM 0 HA GLU A 10 6.064 13.266 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.599 14.124 -3.387 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.852 14.109 -3.249 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.144 15.362 -1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.829 15.569 -1.434 1.00 0.00 H new ATOM 130 N ASN A 11 4.555 10.929 -2.149 1.00 0.00 N ATOM 131 CA ASN A 11 3.295 10.144 -2.204 1.00 0.00 C ATOM 132 C ASN A 11 2.786 9.890 -0.779 1.00 0.00 C ATOM 133 O ASN A 11 3.503 9.350 0.040 1.00 0.00 O ATOM 134 CB ASN A 11 3.567 8.804 -2.892 1.00 0.00 C ATOM 135 CG ASN A 11 2.276 8.279 -3.522 1.00 0.00 C ATOM 136 OD1 ASN A 11 1.212 8.398 -2.947 1.00 0.00 O ATOM 137 ND2 ASN A 11 2.324 7.695 -4.689 1.00 0.00 N ATOM 0 H ASN A 11 5.396 10.420 -2.421 1.00 0.00 H new ATOM 0 HA ASN A 11 2.543 10.700 -2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.334 8.926 -3.657 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.950 8.084 -2.169 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.469 7.339 -5.117 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.216 7.595 -5.173 1.00 0.00 H new ATOM 144 N PRO A 12 1.560 10.280 -0.523 1.00 0.00 N ATOM 145 CA PRO A 12 0.934 10.096 0.799 1.00 0.00 C ATOM 146 C PRO A 12 0.494 8.640 0.965 1.00 0.00 C ATOM 147 O PRO A 12 0.359 8.139 2.064 1.00 0.00 O ATOM 148 CB PRO A 12 -0.273 11.037 0.760 1.00 0.00 C ATOM 149 CG PRO A 12 -0.596 11.269 -0.734 1.00 0.00 C ATOM 150 CD PRO A 12 0.686 10.934 -1.519 1.00 0.00 C ATOM 0 HA PRO A 12 1.601 10.313 1.633 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.125 10.597 1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.048 11.979 1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.423 10.635 -1.054 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.899 12.301 -0.909 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.477 10.273 -2.360 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.150 11.832 -1.927 1.00 0.00 H new ATOM 158 N CYS A 13 0.282 7.958 -0.126 1.00 0.00 N ATOM 159 CA CYS A 13 -0.135 6.532 -0.051 1.00 0.00 C ATOM 160 C CYS A 13 1.101 5.652 0.066 1.00 0.00 C ATOM 161 O CYS A 13 1.038 4.458 -0.109 1.00 0.00 O ATOM 162 CB CYS A 13 -0.909 6.163 -1.312 1.00 0.00 C ATOM 163 SG CYS A 13 -2.271 5.063 -0.870 1.00 0.00 S ATOM 0 H CYS A 13 0.380 8.330 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.772 6.381 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.293 7.062 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.249 5.675 -2.029 1.00 0.00 H new ATOM 168 N CYS A 14 2.231 6.225 0.367 1.00 0.00 N ATOM 169 CA CYS A 14 3.448 5.386 0.492 1.00 0.00 C ATOM 170 C CYS A 14 4.506 6.101 1.329 1.00 0.00 C ATOM 171 O CYS A 14 5.055 7.109 0.931 1.00 0.00 O ATOM 172 CB CYS A 14 4.006 5.082 -0.898 1.00 0.00 C ATOM 173 SG CYS A 14 3.203 3.596 -1.549 1.00 0.00 S ATOM 0 H CYS A 14 2.362 7.223 0.529 1.00 0.00 H new ATOM 0 HA CYS A 14 3.183 4.453 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.832 5.926 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.085 4.934 -0.846 1.00 0.00 H new ATOM 178 N ASP A 15 4.801 5.573 2.486 1.00 0.00 N ATOM 179 CA ASP A 15 5.830 6.204 3.353 1.00 0.00 C ATOM 180 C ASP A 15 7.071 6.517 2.516 1.00 0.00 C ATOM 181 O ASP A 15 7.551 5.687 1.765 1.00 0.00 O ATOM 182 CB ASP A 15 6.200 5.246 4.476 1.00 0.00 C ATOM 183 CG ASP A 15 6.595 6.045 5.719 1.00 0.00 C ATOM 184 OD1 ASP A 15 7.422 6.932 5.591 1.00 0.00 O ATOM 185 OD2 ASP A 15 6.063 5.756 6.779 1.00 0.00 O ATOM 0 H ASP A 15 4.371 4.730 2.867 1.00 0.00 H new ATOM 0 HA ASP A 15 5.437 7.127 3.780 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.358 4.593 4.703 1.00 0.00 H new ATOM 0 HB3 ASP A 15 7.025 4.606 4.165 1.00 0.00 H new ATOM 190 N ALA A 16 7.586 7.712 2.635 1.00 0.00 N ATOM 191 CA ALA A 16 8.786 8.094 1.850 1.00 0.00 C ATOM 192 C ALA A 16 10.046 7.897 2.695 1.00 0.00 C ATOM 193 O ALA A 16 11.096 8.430 2.393 1.00 0.00 O ATOM 194 CB ALA A 16 8.675 9.562 1.437 1.00 0.00 C ATOM 0 H ALA A 16 7.221 8.441 3.248 1.00 0.00 H new ATOM 0 HA ALA A 16 8.849 7.466 0.962 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.555 9.845 0.860 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.782 9.702 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.609 10.187 2.328 1.00 0.00 H new ATOM 200 N ALA A 17 9.955 7.133 3.748 1.00 0.00 N ATOM 201 CA ALA A 17 11.152 6.900 4.604 1.00 0.00 C ATOM 202 C ALA A 17 11.471 5.407 4.612 1.00 0.00 C ATOM 203 O ALA A 17 12.530 4.986 5.034 1.00 0.00 O ATOM 204 CB ALA A 17 10.861 7.368 6.031 1.00 0.00 C ATOM 0 H ALA A 17 9.104 6.660 4.053 1.00 0.00 H new ATOM 0 HA ALA A 17 12.001 7.458 4.210 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.738 7.197 6.656 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.623 8.432 6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.015 6.809 6.432 1.00 0.00 H new ATOM 210 N THR A 18 10.554 4.604 4.150 1.00 0.00 N ATOM 211 CA THR A 18 10.783 3.138 4.126 1.00 0.00 C ATOM 212 C THR A 18 10.396 2.593 2.743 1.00 0.00 C ATOM 213 O THR A 18 10.469 1.406 2.491 1.00 0.00 O ATOM 214 CB THR A 18 9.929 2.496 5.219 1.00 0.00 C ATOM 215 OG1 THR A 18 10.622 2.567 6.458 1.00 0.00 O ATOM 216 CG2 THR A 18 9.638 1.034 4.884 1.00 0.00 C ATOM 0 H THR A 18 9.650 4.905 3.786 1.00 0.00 H new ATOM 0 HA THR A 18 11.832 2.906 4.310 1.00 0.00 H new ATOM 0 HB THR A 18 8.984 3.034 5.288 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.077 2.158 7.162 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.029 0.594 5.674 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.101 0.978 3.937 1.00 0.00 H new ATOM 0 HG23 THR A 18 10.577 0.486 4.802 1.00 0.00 H new ATOM 224 N CYS A 19 9.985 3.450 1.847 1.00 0.00 N ATOM 225 CA CYS A 19 9.595 2.979 0.490 1.00 0.00 C ATOM 226 C CYS A 19 8.498 1.918 0.609 1.00 0.00 C ATOM 227 O CYS A 19 8.750 0.733 0.528 1.00 0.00 O ATOM 228 CB CYS A 19 10.815 2.401 -0.223 1.00 0.00 C ATOM 229 SG CYS A 19 11.259 3.484 -1.601 1.00 0.00 S ATOM 0 H CYS A 19 9.903 4.455 1.998 1.00 0.00 H new ATOM 0 HA CYS A 19 9.212 3.818 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.651 2.313 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.597 1.397 -0.588 1.00 0.00 H new ATOM 234 N LYS A 20 7.278 2.341 0.802 1.00 0.00 N ATOM 235 CA LYS A 20 6.152 1.365 0.910 1.00 0.00 C ATOM 236 C LYS A 20 4.851 2.119 1.187 1.00 0.00 C ATOM 237 O LYS A 20 4.849 3.323 1.333 1.00 0.00 O ATOM 238 CB LYS A 20 6.419 0.365 2.033 1.00 0.00 C ATOM 239 CG LYS A 20 7.026 -0.915 1.447 1.00 0.00 C ATOM 240 CD LYS A 20 6.220 -2.126 1.923 1.00 0.00 C ATOM 241 CE LYS A 20 5.646 -2.868 0.715 1.00 0.00 C ATOM 242 NZ LYS A 20 4.166 -2.693 0.680 1.00 0.00 N ATOM 0 H LYS A 20 7.011 3.321 0.890 1.00 0.00 H new ATOM 0 HA LYS A 20 6.066 0.818 -0.029 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.098 0.799 2.767 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.491 0.133 2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.022 -0.867 0.358 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.066 -1.012 1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.857 -2.794 2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.413 -1.803 2.581 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.090 -2.486 -0.204 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.896 -3.927 0.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.776 -3.198 -0.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.750 -3.078 1.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.938 -1.681 0.605 1.00 0.00 H new ATOM 256 N LEU A 21 3.748 1.422 1.259 1.00 0.00 N ATOM 257 CA LEU A 21 2.447 2.105 1.524 1.00 0.00 C ATOM 258 C LEU A 21 2.445 2.694 2.936 1.00 0.00 C ATOM 259 O LEU A 21 2.770 2.026 3.898 1.00 0.00 O ATOM 260 CB LEU A 21 1.302 1.098 1.398 1.00 0.00 C ATOM 261 CG LEU A 21 0.853 1.016 -0.061 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.091 -0.286 -0.290 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.062 2.194 -0.388 1.00 0.00 C ATOM 0 H LEU A 21 3.691 0.410 1.146 1.00 0.00 H new ATOM 0 HA LEU A 21 2.314 2.906 0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.626 0.117 1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.467 1.400 2.030 1.00 0.00 H new ATOM 0 HG LEU A 21 1.732 1.047 -0.705 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.228 -0.343 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.740 -1.132 -0.063 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.784 -0.315 0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.379 2.131 -1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.938 2.165 0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.477 3.128 -0.229 1.00 0.00 H new ATOM 275 N ARG A 22 2.079 3.941 3.068 1.00 0.00 N ATOM 276 CA ARG A 22 2.056 4.568 4.420 1.00 0.00 C ATOM 277 C ARG A 22 0.765 4.183 5.151 1.00 0.00 C ATOM 278 O ARG A 22 0.810 3.693 6.260 1.00 0.00 O ATOM 279 CB ARG A 22 2.133 6.091 4.286 1.00 0.00 C ATOM 280 CG ARG A 22 3.222 6.628 5.214 1.00 0.00 C ATOM 281 CD ARG A 22 2.644 6.828 6.616 1.00 0.00 C ATOM 282 NE ARG A 22 3.156 8.106 7.187 1.00 0.00 N ATOM 283 CZ ARG A 22 4.190 8.097 7.985 1.00 0.00 C ATOM 284 NH1 ARG A 22 4.090 7.577 9.178 1.00 0.00 N ATOM 285 NH2 ARG A 22 5.324 8.607 7.587 1.00 0.00 N ATOM 0 H ARG A 22 1.796 4.550 2.301 1.00 0.00 H new ATOM 0 HA ARG A 22 2.913 4.211 4.991 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.351 6.366 3.254 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.172 6.538 4.538 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.060 5.932 5.250 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.609 7.572 4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.555 6.847 6.573 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.923 5.993 7.258 1.00 0.00 H new ATOM 0 HE ARG A 22 2.699 8.988 6.955 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.204 7.177 9.488 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.898 7.570 9.801 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.402 9.012 6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.132 8.601 8.209 1.00 0.00 H new ATOM 299 N PRO A 23 -0.352 4.420 4.508 1.00 0.00 N ATOM 300 CA PRO A 23 -1.672 4.109 5.082 1.00 0.00 C ATOM 301 C PRO A 23 -1.982 2.619 4.917 1.00 0.00 C ATOM 302 O PRO A 23 -1.118 1.826 4.598 1.00 0.00 O ATOM 303 CB PRO A 23 -2.634 4.957 4.247 1.00 0.00 C ATOM 304 CG PRO A 23 -1.912 5.246 2.910 1.00 0.00 C ATOM 305 CD PRO A 23 -0.408 5.018 3.157 1.00 0.00 C ATOM 0 HA PRO A 23 -1.739 4.322 6.149 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.571 4.427 4.076 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -2.882 5.885 4.763 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.279 4.587 2.123 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.099 6.269 2.583 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.023 4.353 2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.150 5.953 3.111 1.00 0.00 H new ATOM 313 N GLY A 24 -3.211 2.232 5.125 1.00 0.00 N ATOM 314 CA GLY A 24 -3.576 0.797 4.973 1.00 0.00 C ATOM 315 C GLY A 24 -4.059 0.552 3.543 1.00 0.00 C ATOM 316 O GLY A 24 -4.736 -0.418 3.263 1.00 0.00 O ATOM 0 H GLY A 24 -3.978 2.849 5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.716 0.165 5.193 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.357 0.530 5.685 1.00 0.00 H new ATOM 320 N ALA A 25 -3.722 1.428 2.636 1.00 0.00 N ATOM 321 CA ALA A 25 -4.163 1.253 1.226 1.00 0.00 C ATOM 322 C ALA A 25 -3.627 -0.073 0.679 1.00 0.00 C ATOM 323 O ALA A 25 -2.836 -0.741 1.314 1.00 0.00 O ATOM 324 CB ALA A 25 -3.629 2.410 0.378 1.00 0.00 C ATOM 0 H ALA A 25 -3.158 2.259 2.813 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.252 1.245 1.186 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.952 2.283 -0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.015 3.353 0.765 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.540 2.419 0.420 1.00 0.00 H new ATOM 330 N GLN A 26 -4.055 -0.458 -0.492 1.00 0.00 N ATOM 331 CA GLN A 26 -3.573 -1.741 -1.076 1.00 0.00 C ATOM 332 C GLN A 26 -2.447 -1.459 -2.069 1.00 0.00 C ATOM 333 O GLN A 26 -1.663 -2.325 -2.404 1.00 0.00 O ATOM 334 CB GLN A 26 -4.729 -2.430 -1.792 1.00 0.00 C ATOM 335 CG GLN A 26 -5.177 -3.637 -0.973 1.00 0.00 C ATOM 336 CD GLN A 26 -5.910 -3.159 0.283 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.605 -2.163 0.253 1.00 0.00 O ATOM 338 NE2 GLN A 26 -5.780 -3.831 1.394 1.00 0.00 N ATOM 0 H GLN A 26 -4.717 0.060 -1.069 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.197 -2.388 -0.283 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.559 -1.735 -1.922 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.419 -2.746 -2.788 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.832 -4.272 -1.570 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.314 -4.242 -0.695 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.196 -4.667 1.419 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.262 -3.520 2.237 1.00 0.00 H new ATOM 347 N CYS A 27 -2.364 -0.248 -2.536 1.00 0.00 N ATOM 348 CA CYS A 27 -1.296 0.117 -3.503 1.00 0.00 C ATOM 349 C CYS A 27 -1.258 1.642 -3.637 1.00 0.00 C ATOM 350 O CYS A 27 -2.197 2.261 -4.096 1.00 0.00 O ATOM 351 CB CYS A 27 -1.589 -0.539 -4.851 1.00 0.00 C ATOM 352 SG CYS A 27 -0.630 0.257 -6.166 1.00 0.00 S ATOM 0 H CYS A 27 -2.997 0.512 -2.287 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.325 -0.235 -3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.345 -1.600 -4.806 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.653 -0.466 -5.074 1.00 0.00 H new ATOM 357 N GLY A 28 -0.184 2.252 -3.216 1.00 0.00 N ATOM 358 CA GLY A 28 -0.088 3.737 -3.293 1.00 0.00 C ATOM 359 C GLY A 28 0.409 4.167 -4.672 1.00 0.00 C ATOM 360 O GLY A 28 0.564 5.341 -4.944 1.00 0.00 O ATOM 0 H GLY A 28 0.632 1.785 -2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -1.063 4.182 -3.096 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.591 4.104 -2.524 1.00 0.00 H new ATOM 364 N GLU A 29 0.664 3.236 -5.544 1.00 0.00 N ATOM 365 CA GLU A 29 1.153 3.615 -6.896 1.00 0.00 C ATOM 366 C GLU A 29 1.341 2.360 -7.750 1.00 0.00 C ATOM 367 O GLU A 29 2.119 1.485 -7.423 1.00 0.00 O ATOM 368 CB GLU A 29 2.485 4.352 -6.759 1.00 0.00 C ATOM 369 CG GLU A 29 2.861 4.977 -8.101 1.00 0.00 C ATOM 370 CD GLU A 29 4.353 4.763 -8.364 1.00 0.00 C ATOM 371 OE1 GLU A 29 5.134 5.605 -7.952 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.689 3.760 -8.972 1.00 0.00 O ATOM 0 H GLU A 29 0.556 2.235 -5.381 1.00 0.00 H new ATOM 0 HA GLU A 29 0.424 4.265 -7.379 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.408 5.125 -5.994 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.264 3.661 -6.437 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.272 4.528 -8.901 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.631 6.042 -8.095 1.00 0.00 H new ATOM 379 N GLY A 30 0.637 2.268 -8.845 1.00 0.00 N ATOM 380 CA GLY A 30 0.772 1.076 -9.724 1.00 0.00 C ATOM 381 C GLY A 30 -0.093 1.267 -10.972 1.00 0.00 C ATOM 382 O GLY A 30 -0.839 2.220 -11.079 1.00 0.00 O ATOM 0 H GLY A 30 -0.028 2.971 -9.168 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.815 0.936 -10.008 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.464 0.178 -9.188 1.00 0.00 H new ATOM 386 N LEU A 31 0.002 0.373 -11.920 1.00 0.00 N ATOM 387 CA LEU A 31 -0.816 0.515 -13.158 1.00 0.00 C ATOM 388 C LEU A 31 -2.268 0.138 -12.864 1.00 0.00 C ATOM 389 O LEU A 31 -3.191 0.710 -13.410 1.00 0.00 O ATOM 390 CB LEU A 31 -0.265 -0.400 -14.246 1.00 0.00 C ATOM 391 CG LEU A 31 0.320 0.451 -15.374 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.754 -0.452 -16.530 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.743 1.434 -15.871 1.00 0.00 C ATOM 0 H LEU A 31 0.609 -0.446 -11.890 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.772 1.550 -13.498 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.503 -1.054 -13.833 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.056 -1.042 -14.632 1.00 0.00 H new ATOM 0 HG LEU A 31 1.184 1.001 -15.001 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.170 0.158 -17.332 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.510 -1.155 -16.179 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.108 -1.004 -16.904 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.329 2.042 -16.675 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.605 0.880 -16.242 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.053 2.081 -15.050 1.00 0.00 H new ATOM 405 N CYS A 32 -2.476 -0.823 -12.009 1.00 0.00 N ATOM 406 CA CYS A 32 -3.868 -1.242 -11.680 1.00 0.00 C ATOM 407 C CYS A 32 -4.180 -0.877 -10.228 1.00 0.00 C ATOM 408 O CYS A 32 -4.599 -1.707 -9.446 1.00 0.00 O ATOM 409 CB CYS A 32 -4.006 -2.757 -11.858 1.00 0.00 C ATOM 410 SG CYS A 32 -2.974 -3.306 -13.241 1.00 0.00 S ATOM 0 H CYS A 32 -1.742 -1.338 -11.523 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.564 -0.732 -12.346 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.707 -3.269 -10.943 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.048 -3.018 -12.043 1.00 0.00 H new ATOM 415 N CYS A 33 -3.975 0.357 -9.861 1.00 0.00 N ATOM 416 CA CYS A 33 -4.258 0.766 -8.457 1.00 0.00 C ATOM 417 C CYS A 33 -5.295 1.889 -8.444 1.00 0.00 C ATOM 418 O CYS A 33 -5.023 3.006 -8.841 1.00 0.00 O ATOM 419 CB CYS A 33 -2.967 1.263 -7.802 1.00 0.00 C ATOM 420 SG CYS A 33 -1.726 -0.053 -7.835 1.00 0.00 S ATOM 0 H CYS A 33 -3.625 1.097 -10.469 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.645 -0.090 -7.905 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.595 2.142 -8.329 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.162 1.567 -6.774 1.00 0.00 H new ATOM 425 N GLU A 34 -6.480 1.608 -7.974 1.00 0.00 N ATOM 426 CA GLU A 34 -7.529 2.668 -7.916 1.00 0.00 C ATOM 427 C GLU A 34 -7.174 3.631 -6.784 1.00 0.00 C ATOM 428 O GLU A 34 -6.025 3.762 -6.411 1.00 0.00 O ATOM 429 CB GLU A 34 -8.912 2.053 -7.660 1.00 0.00 C ATOM 430 CG GLU A 34 -8.915 0.565 -8.023 1.00 0.00 C ATOM 431 CD GLU A 34 -10.331 0.135 -8.411 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.955 0.844 -9.183 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.769 -0.897 -7.927 1.00 0.00 O ATOM 0 H GLU A 34 -6.768 0.693 -7.628 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.567 3.195 -8.869 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.183 2.178 -6.612 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.664 2.578 -8.249 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.229 0.380 -8.849 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.563 -0.027 -7.178 1.00 0.00 H new ATOM 440 N GLN A 35 -8.140 4.305 -6.234 1.00 0.00 N ATOM 441 CA GLN A 35 -7.839 5.257 -5.131 1.00 0.00 C ATOM 442 C GLN A 35 -7.155 4.503 -3.990 1.00 0.00 C ATOM 443 O GLN A 35 -7.796 3.992 -3.094 1.00 0.00 O ATOM 444 CB GLN A 35 -9.142 5.881 -4.623 1.00 0.00 C ATOM 445 CG GLN A 35 -9.354 7.237 -5.298 1.00 0.00 C ATOM 446 CD GLN A 35 -10.195 8.134 -4.389 1.00 0.00 C ATOM 447 OE1 GLN A 35 -11.067 7.661 -3.688 1.00 0.00 O ATOM 448 NE2 GLN A 35 -9.968 9.419 -4.370 1.00 0.00 N ATOM 0 H GLN A 35 -9.123 4.239 -6.498 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.181 6.045 -5.497 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.982 5.220 -4.838 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.101 6.004 -3.541 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.392 7.708 -5.502 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.853 7.103 -6.258 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.236 9.816 -4.959 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.523 10.026 -3.767 1.00 0.00 H new ATOM 457 N CYS A 36 -5.852 4.431 -4.024 1.00 0.00 N ATOM 458 CA CYS A 36 -5.111 3.710 -2.951 1.00 0.00 C ATOM 459 C CYS A 36 -5.780 2.362 -2.676 1.00 0.00 C ATOM 460 O CYS A 36 -5.964 1.970 -1.541 1.00 0.00 O ATOM 461 CB CYS A 36 -5.114 4.551 -1.675 1.00 0.00 C ATOM 462 SG CYS A 36 -3.871 5.853 -1.811 1.00 0.00 S ATOM 0 H CYS A 36 -5.267 4.842 -4.752 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.084 3.542 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.100 4.989 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.903 3.921 -0.811 1.00 0.00 H new ATOM 467 N LYS A 37 -6.144 1.646 -3.705 1.00 0.00 N ATOM 468 CA LYS A 37 -6.796 0.322 -3.496 1.00 0.00 C ATOM 469 C LYS A 37 -6.501 -0.584 -4.692 1.00 0.00 C ATOM 470 O LYS A 37 -6.215 -0.121 -5.777 1.00 0.00 O ATOM 471 CB LYS A 37 -8.309 0.514 -3.359 1.00 0.00 C ATOM 472 CG LYS A 37 -8.712 0.355 -1.891 1.00 0.00 C ATOM 473 CD LYS A 37 -9.473 1.600 -1.431 1.00 0.00 C ATOM 474 CE LYS A 37 -8.800 2.178 -0.185 1.00 0.00 C ATOM 475 NZ LYS A 37 -9.471 3.453 0.195 1.00 0.00 N ATOM 0 H LYS A 37 -6.018 1.920 -4.679 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.406 -0.137 -2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.595 1.501 -3.721 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.836 -0.216 -3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.335 -0.531 -1.768 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.826 0.209 -1.274 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.489 2.344 -2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.510 1.345 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.858 1.465 0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.742 2.355 -0.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.014 3.847 1.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.393 4.133 -0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.475 3.270 0.396 1.00 0.00 H new ATOM 489 N PHE A 38 -6.566 -1.875 -4.504 1.00 0.00 N ATOM 490 CA PHE A 38 -6.285 -2.804 -5.636 1.00 0.00 C ATOM 491 C PHE A 38 -7.438 -2.754 -6.637 1.00 0.00 C ATOM 492 O PHE A 38 -8.587 -2.926 -6.282 1.00 0.00 O ATOM 493 CB PHE A 38 -6.143 -4.236 -5.113 1.00 0.00 C ATOM 494 CG PHE A 38 -4.749 -4.452 -4.572 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.640 -3.954 -5.268 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.566 -5.154 -3.374 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.349 -4.158 -4.764 1.00 0.00 C ATOM 498 CE2 PHE A 38 -3.276 -5.356 -2.871 1.00 0.00 C ATOM 499 CZ PHE A 38 -2.167 -4.858 -3.566 1.00 0.00 C ATOM 0 H PHE A 38 -6.801 -2.325 -3.619 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.358 -2.499 -6.122 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.879 -4.421 -4.330 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.345 -4.947 -5.914 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.780 -3.413 -6.192 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.421 -5.540 -2.838 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.494 -3.775 -5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.136 -5.896 -1.946 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.171 -5.014 -3.178 1.00 0.00 H new ATOM 509 N SER A 39 -7.140 -2.534 -7.887 1.00 0.00 N ATOM 510 CA SER A 39 -8.222 -2.492 -8.909 1.00 0.00 C ATOM 511 C SER A 39 -8.824 -3.890 -9.043 1.00 0.00 C ATOM 512 O SER A 39 -8.288 -4.855 -8.535 1.00 0.00 O ATOM 513 CB SER A 39 -7.640 -2.057 -10.254 1.00 0.00 C ATOM 514 OG SER A 39 -6.454 -2.795 -10.514 1.00 0.00 O ATOM 0 H SER A 39 -6.197 -2.382 -8.244 1.00 0.00 H new ATOM 0 HA SER A 39 -8.991 -1.782 -8.606 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.367 -2.224 -11.049 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.422 -0.989 -10.240 1.00 0.00 H new ATOM 0 HG SER A 39 -5.767 -2.551 -9.859 1.00 0.00 H new ATOM 520 N ARG A 40 -9.930 -4.016 -9.720 1.00 0.00 N ATOM 521 CA ARG A 40 -10.547 -5.356 -9.876 1.00 0.00 C ATOM 522 C ARG A 40 -9.914 -6.070 -11.069 1.00 0.00 C ATOM 523 O ARG A 40 -9.545 -5.454 -12.047 1.00 0.00 O ATOM 524 CB ARG A 40 -12.048 -5.216 -10.107 1.00 0.00 C ATOM 525 CG ARG A 40 -12.570 -3.966 -9.394 1.00 0.00 C ATOM 526 CD ARG A 40 -14.097 -4.024 -9.318 1.00 0.00 C ATOM 527 NE ARG A 40 -14.552 -3.444 -8.023 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.266 -4.161 -7.200 1.00 0.00 C ATOM 529 NH1 ARG A 40 -16.566 -4.181 -7.313 1.00 0.00 N ATOM 530 NH2 ARG A 40 -14.681 -4.860 -6.265 1.00 0.00 N ATOM 0 H ARG A 40 -10.430 -3.250 -10.170 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.378 -5.935 -8.968 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.256 -5.150 -11.175 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.566 -6.100 -9.736 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.147 -3.903 -8.391 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.255 -3.070 -9.930 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.534 -3.472 -10.150 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.437 -5.056 -9.406 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.305 -2.485 -7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -17.023 -3.636 -8.044 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -17.125 -4.741 -6.670 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -13.665 -4.846 -6.178 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.240 -5.420 -5.622 1.00 0.00 H new ATOM 544 N ALA A 41 -9.787 -7.366 -10.998 1.00 0.00 N ATOM 545 CA ALA A 41 -9.180 -8.114 -12.134 1.00 0.00 C ATOM 546 C ALA A 41 -9.810 -7.638 -13.439 1.00 0.00 C ATOM 547 O ALA A 41 -10.754 -6.873 -13.442 1.00 0.00 O ATOM 548 CB ALA A 41 -9.429 -9.612 -11.951 1.00 0.00 C ATOM 0 H ALA A 41 -10.076 -7.938 -10.205 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.105 -7.934 -12.163 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.985 -10.159 -12.783 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.978 -9.944 -11.016 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.502 -9.802 -11.924 1.00 0.00 H new ATOM 554 N GLY A 42 -9.291 -8.073 -14.550 1.00 0.00 N ATOM 555 CA GLY A 42 -9.858 -7.628 -15.846 1.00 0.00 C ATOM 556 C GLY A 42 -9.517 -6.149 -16.051 1.00 0.00 C ATOM 557 O GLY A 42 -10.178 -5.447 -16.790 1.00 0.00 O ATOM 0 H GLY A 42 -8.501 -8.715 -14.615 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.451 -8.226 -16.661 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.939 -7.771 -15.854 1.00 0.00 H new ATOM 561 N LYS A 43 -8.496 -5.664 -15.387 1.00 0.00 N ATOM 562 CA LYS A 43 -8.132 -4.225 -15.536 1.00 0.00 C ATOM 563 C LYS A 43 -7.172 -4.038 -16.719 1.00 0.00 C ATOM 564 O LYS A 43 -6.117 -4.630 -16.775 1.00 0.00 O ATOM 565 CB LYS A 43 -7.466 -3.728 -14.247 1.00 0.00 C ATOM 566 CG LYS A 43 -6.655 -2.458 -14.531 1.00 0.00 C ATOM 567 CD LYS A 43 -7.581 -1.377 -15.093 1.00 0.00 C ATOM 568 CE LYS A 43 -8.137 -0.533 -13.945 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.111 0.458 -14.486 1.00 0.00 N ATOM 0 H LYS A 43 -7.904 -6.200 -14.753 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.038 -3.649 -15.724 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.225 -3.523 -13.492 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.814 -4.503 -13.843 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.180 -2.105 -13.616 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.857 -2.674 -15.242 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.035 -0.744 -15.793 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.398 -1.836 -15.649 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.624 -1.174 -13.210 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.325 -0.018 -13.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.490 1.033 -13.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.632 1.077 -15.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.891 -0.043 -14.958 1.00 0.00 H new ATOM 583 N ILE A 44 -7.516 -3.197 -17.653 1.00 0.00 N ATOM 584 CA ILE A 44 -6.611 -2.976 -18.817 1.00 0.00 C ATOM 585 C ILE A 44 -5.455 -2.069 -18.393 1.00 0.00 C ATOM 586 O ILE A 44 -5.534 -0.859 -18.452 1.00 0.00 O ATOM 587 CB ILE A 44 -7.396 -2.318 -19.950 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.425 -1.817 -21.023 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.195 -1.142 -19.392 1.00 0.00 C ATOM 590 CD1 ILE A 44 -5.524 -2.969 -21.472 1.00 0.00 C ATOM 0 H ILE A 44 -8.380 -2.655 -17.662 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.213 -3.930 -19.162 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.077 -3.044 -20.393 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.979 -1.421 -21.874 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.820 -1.000 -20.629 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.757 -0.669 -20.197 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -8.886 -1.501 -18.629 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.513 -0.415 -18.950 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.832 -2.614 -22.236 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.960 -3.344 -20.618 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.137 -3.771 -21.883 1.00 0.00 H new ATOM 602 N CYS A 45 -4.382 -2.668 -17.956 1.00 0.00 N ATOM 603 CA CYS A 45 -3.193 -1.882 -17.507 1.00 0.00 C ATOM 604 C CYS A 45 -2.383 -1.415 -18.715 1.00 0.00 C ATOM 605 O CYS A 45 -1.713 -0.404 -18.666 1.00 0.00 O ATOM 606 CB CYS A 45 -2.307 -2.764 -16.626 1.00 0.00 C ATOM 607 SG CYS A 45 -2.099 -4.393 -17.390 1.00 0.00 S ATOM 0 H CYS A 45 -4.275 -3.680 -17.889 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.535 -1.013 -16.945 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.334 -2.292 -16.486 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.754 -2.871 -15.638 1.00 0.00 H new ATOM 612 N ARG A 46 -2.427 -2.141 -19.795 1.00 0.00 N ATOM 613 CA ARG A 46 -1.641 -1.719 -20.988 1.00 0.00 C ATOM 614 C ARG A 46 -2.396 -2.069 -22.270 1.00 0.00 C ATOM 615 O ARG A 46 -3.020 -3.105 -22.375 1.00 0.00 O ATOM 616 CB ARG A 46 -0.289 -2.438 -20.985 1.00 0.00 C ATOM 617 CG ARG A 46 0.547 -1.954 -22.171 1.00 0.00 C ATOM 618 CD ARG A 46 1.996 -1.754 -21.725 1.00 0.00 C ATOM 619 NE ARG A 46 2.547 -0.525 -22.361 1.00 0.00 N ATOM 620 CZ ARG A 46 3.833 -0.413 -22.557 1.00 0.00 C ATOM 621 NH1 ARG A 46 4.625 -0.130 -21.558 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.327 -0.585 -23.752 1.00 0.00 N ATOM 0 H ARG A 46 -2.967 -3.000 -19.905 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.489 -0.640 -20.948 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.237 -2.242 -20.051 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.438 -3.516 -21.047 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.502 -2.681 -22.982 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.142 -1.019 -22.558 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.045 -1.668 -20.640 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.596 -2.620 -22.003 1.00 0.00 H new ATOM 0 HE ARG A 46 1.920 0.229 -22.643 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.239 0.004 -20.623 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.629 -0.043 -21.712 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.709 -0.807 -24.532 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.332 -0.498 -23.906 1.00 0.00 H new ATOM 636 N ILE A 47 -2.333 -1.209 -23.250 1.00 0.00 N ATOM 637 CA ILE A 47 -3.035 -1.489 -24.532 1.00 0.00 C ATOM 638 C ILE A 47 -2.142 -2.373 -25.403 1.00 0.00 C ATOM 639 O ILE A 47 -0.933 -2.271 -25.373 1.00 0.00 O ATOM 640 CB ILE A 47 -3.322 -0.174 -25.259 1.00 0.00 C ATOM 641 CG1 ILE A 47 -3.974 -0.474 -26.611 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.013 0.584 -25.485 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.394 -0.996 -26.386 1.00 0.00 C ATOM 0 H ILE A 47 -1.825 -0.325 -23.217 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.978 -1.999 -24.333 1.00 0.00 H new ATOM 0 HB ILE A 47 -3.994 0.435 -24.654 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.999 0.428 -27.223 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.385 -1.213 -27.155 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.220 1.520 -26.003 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.545 0.797 -24.524 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.340 -0.024 -26.089 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.860 -1.210 -27.348 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.356 -1.908 -25.790 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.979 -0.242 -25.859 1.00 0.00 H new ATOM 655 N ALA A 48 -2.726 -3.249 -26.170 1.00 0.00 N ATOM 656 CA ALA A 48 -1.913 -4.144 -27.029 1.00 0.00 C ATOM 657 C ALA A 48 -1.753 -3.521 -28.432 1.00 0.00 C ATOM 658 O ALA A 48 -2.211 -2.425 -28.688 1.00 0.00 O ATOM 659 CB ALA A 48 -2.597 -5.512 -27.109 1.00 0.00 C ATOM 0 H ALA A 48 -3.735 -3.382 -26.237 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.918 -4.271 -26.602 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.007 -6.178 -27.739 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.679 -5.937 -26.109 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.593 -5.396 -27.537 1.00 0.00 H new ATOM 665 N LYS A 49 -1.095 -4.208 -29.331 1.00 0.00 N ATOM 666 CA LYS A 49 -0.877 -3.667 -30.717 1.00 0.00 C ATOM 667 C LYS A 49 -2.187 -3.656 -31.504 1.00 0.00 C ATOM 668 O LYS A 49 -2.899 -2.671 -31.523 1.00 0.00 O ATOM 669 CB LYS A 49 0.134 -4.543 -31.434 1.00 0.00 C ATOM 670 CG LYS A 49 1.447 -4.560 -30.649 1.00 0.00 C ATOM 671 CD LYS A 49 2.573 -4.003 -31.521 1.00 0.00 C ATOM 672 CE LYS A 49 3.175 -5.132 -32.359 1.00 0.00 C ATOM 673 NZ LYS A 49 2.490 -5.188 -33.683 1.00 0.00 N ATOM 0 H LYS A 49 -0.693 -5.131 -29.167 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.507 -2.644 -30.645 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.254 -5.556 -31.534 1.00 0.00 H new ATOM 0 HB3 LYS A 49 0.306 -4.166 -32.442 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.348 -3.964 -29.741 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.683 -5.578 -30.338 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.189 -3.218 -32.172 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.342 -3.550 -30.895 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.244 -4.967 -32.497 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.064 -6.084 -31.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.024 -5.809 -34.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.527 -5.562 -33.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.441 -4.232 -34.089 1.00 0.00 H new ATOM 687 N GLY A 50 -2.523 -4.742 -32.138 1.00 0.00 N ATOM 688 CA GLY A 50 -3.792 -4.796 -32.895 1.00 0.00 C ATOM 689 C GLY A 50 -4.298 -6.243 -32.965 1.00 0.00 C ATOM 690 O GLY A 50 -3.716 -7.083 -33.621 1.00 0.00 O ATOM 0 H GLY A 50 -1.967 -5.597 -32.162 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.539 -4.163 -32.415 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.642 -4.405 -33.901 1.00 0.00 H new ATOM 694 N ASP A 51 -5.387 -6.529 -32.296 1.00 0.00 N ATOM 695 CA ASP A 51 -5.959 -7.912 -32.319 1.00 0.00 C ATOM 696 C ASP A 51 -5.210 -8.836 -31.356 1.00 0.00 C ATOM 697 O ASP A 51 -4.120 -9.296 -31.633 1.00 0.00 O ATOM 698 CB ASP A 51 -5.863 -8.489 -33.723 1.00 0.00 C ATOM 699 CG ASP A 51 -7.233 -9.016 -34.155 1.00 0.00 C ATOM 700 OD1 ASP A 51 -7.901 -9.617 -33.330 1.00 0.00 O ATOM 701 OD2 ASP A 51 -7.590 -8.810 -35.303 1.00 0.00 O ATOM 0 H ASP A 51 -5.909 -5.859 -31.731 1.00 0.00 H new ATOM 0 HA ASP A 51 -7.002 -7.846 -32.008 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -5.520 -7.724 -34.419 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -5.128 -9.294 -33.747 1.00 0.00 H new ATOM 706 N TRP A 52 -5.807 -9.121 -30.232 1.00 0.00 N ATOM 707 CA TRP A 52 -5.174 -10.034 -29.227 1.00 0.00 C ATOM 708 C TRP A 52 -5.912 -9.916 -27.887 1.00 0.00 C ATOM 709 O TRP A 52 -7.014 -9.407 -27.817 1.00 0.00 O ATOM 710 CB TRP A 52 -3.693 -9.675 -29.025 1.00 0.00 C ATOM 711 CG TRP A 52 -3.429 -8.238 -29.353 1.00 0.00 C ATOM 712 CD1 TRP A 52 -2.298 -7.797 -29.938 1.00 0.00 C ATOM 713 CD2 TRP A 52 -4.260 -7.053 -29.130 1.00 0.00 C ATOM 714 NE1 TRP A 52 -2.374 -6.432 -30.089 1.00 0.00 N ATOM 715 CE2 TRP A 52 -3.563 -5.925 -29.615 1.00 0.00 C ATOM 716 CE3 TRP A 52 -5.530 -6.839 -28.565 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -4.107 -4.643 -29.538 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -6.075 -5.550 -28.493 1.00 0.00 C ATOM 719 CH2 TRP A 52 -5.358 -4.456 -28.981 1.00 0.00 C ATOM 0 H TRP A 52 -6.720 -8.757 -29.960 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.241 -11.057 -29.598 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.407 -9.872 -27.992 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.073 -10.313 -29.655 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.466 -8.416 -30.240 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.636 -5.862 -30.503 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -6.092 -7.678 -28.182 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -3.551 -3.797 -29.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -7.053 -5.402 -28.059 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -5.781 -3.464 -28.923 1.00 0.00 H new ATOM 730 N ASN A 53 -5.314 -10.371 -26.819 1.00 0.00 N ATOM 731 CA ASN A 53 -5.974 -10.257 -25.491 1.00 0.00 C ATOM 732 C ASN A 53 -5.382 -9.041 -24.770 1.00 0.00 C ATOM 733 O ASN A 53 -4.191 -8.968 -24.541 1.00 0.00 O ATOM 734 CB ASN A 53 -5.709 -11.522 -24.671 1.00 0.00 C ATOM 735 CG ASN A 53 -6.959 -12.405 -24.675 1.00 0.00 C ATOM 736 OD1 ASN A 53 -7.792 -12.294 -25.552 1.00 0.00 O ATOM 737 ND2 ASN A 53 -7.125 -13.283 -23.724 1.00 0.00 N ATOM 0 H ASN A 53 -4.397 -10.817 -26.811 1.00 0.00 H new ATOM 0 HA ASN A 53 -7.051 -10.139 -25.613 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.864 -12.069 -25.089 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.442 -11.256 -23.648 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.955 -13.876 -23.717 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.425 -13.376 -22.988 1.00 0.00 H new ATOM 744 N ASP A 54 -6.194 -8.079 -24.427 1.00 0.00 N ATOM 745 CA ASP A 54 -5.661 -6.867 -23.741 1.00 0.00 C ATOM 746 C ASP A 54 -4.969 -7.273 -22.443 1.00 0.00 C ATOM 747 O ASP A 54 -5.209 -8.335 -21.902 1.00 0.00 O ATOM 748 CB ASP A 54 -6.810 -5.908 -23.419 1.00 0.00 C ATOM 749 CG ASP A 54 -8.051 -6.708 -23.021 1.00 0.00 C ATOM 750 OD1 ASP A 54 -7.904 -7.652 -22.262 1.00 0.00 O ATOM 751 OD2 ASP A 54 -9.127 -6.363 -23.481 1.00 0.00 O ATOM 0 H ASP A 54 -7.201 -8.079 -24.591 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.945 -6.372 -24.398 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.522 -5.238 -22.609 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -7.030 -5.284 -24.285 1.00 0.00 H new ATOM 756 N ASP A 55 -4.110 -6.433 -21.938 1.00 0.00 N ATOM 757 CA ASP A 55 -3.399 -6.763 -20.675 1.00 0.00 C ATOM 758 C ASP A 55 -4.327 -6.491 -19.491 1.00 0.00 C ATOM 759 O ASP A 55 -4.547 -5.360 -19.106 1.00 0.00 O ATOM 760 CB ASP A 55 -2.144 -5.902 -20.561 1.00 0.00 C ATOM 761 CG ASP A 55 -0.922 -6.801 -20.364 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.945 -7.606 -19.448 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.016 -6.668 -21.133 1.00 0.00 O ATOM 0 H ASP A 55 -3.870 -5.530 -22.347 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.112 -7.815 -20.674 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.022 -5.298 -21.460 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.239 -5.212 -19.723 1.00 0.00 H new ATOM 768 N ARG A 56 -4.881 -7.523 -18.920 1.00 0.00 N ATOM 769 CA ARG A 56 -5.809 -7.340 -17.769 1.00 0.00 C ATOM 770 C ARG A 56 -5.062 -7.574 -16.455 1.00 0.00 C ATOM 771 O ARG A 56 -4.175 -8.401 -16.374 1.00 0.00 O ATOM 772 CB ARG A 56 -6.950 -8.339 -17.888 1.00 0.00 C ATOM 773 CG ARG A 56 -7.473 -8.350 -19.328 1.00 0.00 C ATOM 774 CD ARG A 56 -8.806 -7.601 -19.398 1.00 0.00 C ATOM 775 NE ARG A 56 -9.636 -8.176 -20.496 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.717 -7.560 -20.896 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.940 -6.324 -20.540 1.00 0.00 N ATOM 778 NH2 ARG A 56 -11.575 -8.182 -21.658 1.00 0.00 N ATOM 0 H ARG A 56 -4.730 -8.491 -19.203 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.203 -6.324 -17.778 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.606 -9.335 -17.607 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.753 -8.073 -17.200 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.747 -7.882 -19.993 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.603 -9.377 -19.670 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.333 -7.683 -18.447 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.631 -6.540 -19.576 1.00 0.00 H new ATOM 0 HE ARG A 56 -9.359 -9.053 -20.936 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.269 -5.835 -19.947 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.785 -5.847 -20.855 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -11.401 -9.147 -21.940 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -12.419 -7.703 -21.971 1.00 0.00 H new ATOM 792 N CYS A 57 -5.420 -6.864 -15.419 1.00 0.00 N ATOM 793 CA CYS A 57 -4.738 -7.062 -14.112 1.00 0.00 C ATOM 794 C CYS A 57 -5.527 -8.083 -13.310 1.00 0.00 C ATOM 795 O CYS A 57 -6.693 -8.311 -13.574 1.00 0.00 O ATOM 796 CB CYS A 57 -4.705 -5.759 -13.316 1.00 0.00 C ATOM 797 SG CYS A 57 -4.231 -4.392 -14.391 1.00 0.00 S ATOM 0 H CYS A 57 -6.155 -6.157 -15.423 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.717 -7.398 -14.294 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.684 -5.566 -12.878 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.998 -5.845 -12.491 1.00 0.00 H new ATOM 802 N THR A 58 -4.910 -8.681 -12.325 1.00 0.00 N ATOM 803 CA THR A 58 -5.629 -9.676 -11.487 1.00 0.00 C ATOM 804 C THR A 58 -6.516 -8.935 -10.484 1.00 0.00 C ATOM 805 O THR A 58 -6.748 -7.748 -10.608 1.00 0.00 O ATOM 806 CB THR A 58 -4.612 -10.540 -10.734 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.118 -9.819 -9.616 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.453 -10.897 -11.665 1.00 0.00 C ATOM 0 H THR A 58 -3.936 -8.520 -12.067 1.00 0.00 H new ATOM 0 HA THR A 58 -6.245 -10.316 -12.119 1.00 0.00 H new ATOM 0 HB THR A 58 -5.095 -11.456 -10.393 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.469 -10.371 -9.132 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.731 -11.512 -11.128 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.833 -11.451 -12.523 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.968 -9.983 -12.009 1.00 0.00 H new ATOM 816 N GLY A 59 -7.017 -9.618 -9.494 1.00 0.00 N ATOM 817 CA GLY A 59 -7.892 -8.943 -8.495 1.00 0.00 C ATOM 818 C GLY A 59 -7.064 -8.511 -7.281 1.00 0.00 C ATOM 819 O GLY A 59 -7.577 -7.935 -6.342 1.00 0.00 O ATOM 0 H GLY A 59 -6.859 -10.613 -9.333 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.371 -8.074 -8.947 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.688 -9.618 -8.181 1.00 0.00 H new ATOM 823 N GLN A 60 -5.786 -8.781 -7.288 1.00 0.00 N ATOM 824 CA GLN A 60 -4.936 -8.380 -6.130 1.00 0.00 C ATOM 825 C GLN A 60 -3.562 -7.920 -6.630 1.00 0.00 C ATOM 826 O GLN A 60 -2.594 -7.924 -5.895 1.00 0.00 O ATOM 827 CB GLN A 60 -4.760 -9.573 -5.187 1.00 0.00 C ATOM 828 CG GLN A 60 -6.134 -10.077 -4.737 1.00 0.00 C ATOM 829 CD GLN A 60 -6.071 -10.491 -3.266 1.00 0.00 C ATOM 830 OE1 GLN A 60 -4.943 -10.918 -2.768 1.00 0.00 O flip ATOM 831 NE2 GLN A 60 -7.059 -10.426 -2.562 1.00 0.00 N flip ATOM 0 H GLN A 60 -5.295 -9.260 -8.043 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.419 -7.561 -5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.216 -10.371 -5.691 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.167 -9.281 -4.321 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.882 -9.296 -4.874 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.441 -10.924 -5.351 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -7.941 -10.092 -2.951 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -7.006 -10.705 -1.582 1.00 0.00 H new ATOM 840 N SER A 61 -3.466 -7.523 -7.870 1.00 0.00 N ATOM 841 CA SER A 61 -2.152 -7.063 -8.404 1.00 0.00 C ATOM 842 C SER A 61 -2.193 -5.548 -8.627 1.00 0.00 C ATOM 843 O SER A 61 -3.157 -5.011 -9.136 1.00 0.00 O ATOM 844 CB SER A 61 -1.864 -7.767 -9.730 1.00 0.00 C ATOM 845 OG SER A 61 -0.645 -7.271 -10.269 1.00 0.00 O ATOM 0 H SER A 61 -4.239 -7.497 -8.535 1.00 0.00 H new ATOM 0 HA SER A 61 -1.366 -7.303 -7.688 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.796 -8.844 -9.576 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.681 -7.596 -10.431 1.00 0.00 H new ATOM 0 HG SER A 61 -0.839 -6.565 -10.921 1.00 0.00 H new ATOM 851 N ALA A 62 -1.154 -4.853 -8.245 1.00 0.00 N ATOM 852 CA ALA A 62 -1.135 -3.373 -8.429 1.00 0.00 C ATOM 853 C ALA A 62 -0.260 -3.009 -9.633 1.00 0.00 C ATOM 854 O ALA A 62 -0.332 -1.913 -10.152 1.00 0.00 O ATOM 855 CB ALA A 62 -0.567 -2.715 -7.171 1.00 0.00 C ATOM 0 H ALA A 62 -0.318 -5.247 -7.814 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.151 -3.019 -8.604 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.551 -1.633 -7.302 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.192 -2.968 -6.314 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.448 -3.074 -6.999 1.00 0.00 H new ATOM 861 N ASP A 63 0.565 -3.916 -10.082 1.00 0.00 N ATOM 862 CA ASP A 63 1.435 -3.611 -11.254 1.00 0.00 C ATOM 863 C ASP A 63 0.922 -4.367 -12.479 1.00 0.00 C ATOM 864 O ASP A 63 -0.060 -5.079 -12.414 1.00 0.00 O ATOM 865 CB ASP A 63 2.866 -4.037 -10.956 1.00 0.00 C ATOM 866 CG ASP A 63 3.285 -3.507 -9.584 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.954 -2.372 -9.285 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.929 -4.244 -8.857 1.00 0.00 O ATOM 0 H ASP A 63 0.674 -4.851 -9.690 1.00 0.00 H new ATOM 0 HA ASP A 63 1.412 -2.539 -11.451 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.944 -5.124 -10.976 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.537 -3.655 -11.725 1.00 0.00 H new ATOM 873 N CYS A 64 1.570 -4.209 -13.601 1.00 0.00 N ATOM 874 CA CYS A 64 1.101 -4.912 -14.826 1.00 0.00 C ATOM 875 C CYS A 64 2.283 -5.477 -15.609 1.00 0.00 C ATOM 876 O CYS A 64 3.257 -4.791 -15.849 1.00 0.00 O ATOM 877 CB CYS A 64 0.340 -3.927 -15.708 1.00 0.00 C ATOM 878 SG CYS A 64 -0.120 -4.741 -17.254 1.00 0.00 S ATOM 0 H CYS A 64 2.399 -3.627 -13.721 1.00 0.00 H new ATOM 0 HA CYS A 64 0.451 -5.735 -14.531 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.552 -3.572 -15.191 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.958 -3.053 -15.914 1.00 0.00 H new ATOM 883 N PRO A 65 2.147 -6.718 -15.997 1.00 0.00 N ATOM 884 CA PRO A 65 3.171 -7.421 -16.774 1.00 0.00 C ATOM 885 C PRO A 65 3.062 -7.037 -18.254 1.00 0.00 C ATOM 886 O PRO A 65 1.986 -6.780 -18.758 1.00 0.00 O ATOM 887 CB PRO A 65 2.816 -8.893 -16.570 1.00 0.00 C ATOM 888 CG PRO A 65 1.325 -8.946 -16.177 1.00 0.00 C ATOM 889 CD PRO A 65 0.955 -7.542 -15.689 1.00 0.00 C ATOM 0 HA PRO A 65 4.190 -7.184 -16.467 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.995 -9.463 -17.482 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.436 -9.335 -15.790 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.709 -9.236 -17.028 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.156 -9.686 -15.395 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.069 -7.165 -16.199 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.734 -7.538 -14.622 1.00 0.00 H new ATOM 897 N ARG A 66 4.162 -6.993 -18.956 1.00 0.00 N ATOM 898 CA ARG A 66 4.110 -6.622 -20.394 1.00 0.00 C ATOM 899 C ARG A 66 3.824 -7.867 -21.239 1.00 0.00 C ATOM 900 O ARG A 66 4.508 -8.867 -21.139 1.00 0.00 O ATOM 901 CB ARG A 66 5.450 -6.016 -20.816 1.00 0.00 C ATOM 902 CG ARG A 66 5.835 -4.898 -19.844 1.00 0.00 C ATOM 903 CD ARG A 66 7.108 -5.293 -19.092 1.00 0.00 C ATOM 904 NE ARG A 66 7.558 -4.154 -18.243 1.00 0.00 N ATOM 905 CZ ARG A 66 7.756 -4.331 -16.965 1.00 0.00 C ATOM 906 NH1 ARG A 66 8.411 -5.380 -16.546 1.00 0.00 N ATOM 907 NH2 ARG A 66 7.298 -3.460 -16.106 1.00 0.00 N ATOM 0 H ARG A 66 5.093 -7.198 -18.593 1.00 0.00 H new ATOM 0 HA ARG A 66 3.316 -5.891 -20.548 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.222 -6.785 -20.826 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.380 -5.622 -21.830 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.995 -3.967 -20.388 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.024 -4.719 -19.139 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.920 -6.170 -18.473 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.891 -5.565 -19.799 1.00 0.00 H new ATOM 0 HE ARG A 66 7.711 -3.236 -18.661 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.767 -6.060 -17.217 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.566 -5.519 -15.548 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.785 -2.641 -16.434 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.453 -3.599 -15.107 1.00 0.00 H new ATOM 921 N TYR A 67 2.820 -7.813 -22.072 1.00 0.00 N ATOM 922 CA TYR A 67 2.491 -8.986 -22.921 1.00 0.00 C ATOM 923 C TYR A 67 2.878 -8.699 -24.372 1.00 0.00 C ATOM 924 O TYR A 67 3.239 -9.590 -25.115 1.00 0.00 O ATOM 925 CB TYR A 67 0.996 -9.274 -22.842 1.00 0.00 C ATOM 926 CG TYR A 67 0.748 -10.726 -23.177 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.922 -11.710 -22.199 1.00 0.00 C ATOM 928 CD2 TYR A 67 0.344 -11.085 -24.469 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.693 -13.056 -22.511 1.00 0.00 C ATOM 930 CE2 TYR A 67 0.116 -12.430 -24.782 1.00 0.00 C ATOM 931 CZ TYR A 67 0.290 -13.415 -23.802 1.00 0.00 C ATOM 932 OH TYR A 67 0.066 -14.742 -24.111 1.00 0.00 O ATOM 0 H TYR A 67 2.213 -7.003 -22.199 1.00 0.00 H new ATOM 0 HA TYR A 67 3.047 -9.853 -22.563 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.624 -9.051 -21.842 1.00 0.00 H new ATOM 0 HB3 TYR A 67 0.453 -8.631 -23.535 1.00 0.00 H new ATOM 0 HD1 TYR A 67 1.233 -11.432 -21.203 1.00 0.00 H new ATOM 0 HD2 TYR A 67 0.208 -10.324 -25.224 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.827 -13.816 -21.756 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -0.194 -12.708 -25.779 1.00 0.00 H new ATOM 0 HH TYR A 67 -0.209 -14.818 -25.049 1.00 0.00 H new ATOM 942 N HIS A 68 2.806 -7.463 -24.784 1.00 0.00 N ATOM 943 CA HIS A 68 3.170 -7.123 -26.189 1.00 0.00 C ATOM 944 C HIS A 68 4.078 -5.892 -26.198 1.00 0.00 C ATOM 945 O HIS A 68 3.563 -4.802 -26.377 1.00 0.00 O ATOM 946 CB HIS A 68 1.899 -6.825 -26.989 1.00 0.00 C ATOM 947 CG HIS A 68 1.956 -7.547 -28.308 1.00 0.00 C ATOM 948 ND1 HIS A 68 0.821 -8.050 -28.924 1.00 0.00 N ATOM 949 CD2 HIS A 68 3.003 -7.855 -29.141 1.00 0.00 C ATOM 950 CE1 HIS A 68 1.208 -8.630 -30.075 1.00 0.00 C ATOM 951 NE2 HIS A 68 2.528 -8.539 -30.256 1.00 0.00 N ATOM 952 OXT HIS A 68 5.274 -6.062 -26.025 1.00 0.00 O ATOM 0 H HIS A 68 2.511 -6.674 -24.209 1.00 0.00 H new ATOM 0 HA HIS A 68 3.695 -7.965 -26.641 1.00 0.00 H new ATOM 0 HB2 HIS A 68 1.020 -7.141 -26.427 1.00 0.00 H new ATOM 0 HB3 HIS A 68 1.803 -5.752 -27.154 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -0.134 -7.991 -28.570 1.00 0.00 H new ATOM 0 HD2 HIS A 68 4.038 -7.605 -28.959 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.533 -9.111 -30.768 1.00 0.00 H new