USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 317 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 1 GLY N :NH3+ -113:sc= 0.0555 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 51:sc= 0.182 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc=-0.00148 USER MOD Single : A 10 GLN : amide:sc= -0.018 X(o=-0.018,f=-0.089) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.717 K(o=-0.72,f=-4.1!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -163:sc=-0.00906 (180deg=-0.135) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -3.93! C(o=-3.9!,f=-18!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -150:sc= -0.412 (180deg=-0.715) USER MOD Single : A 39 THR OG1 : rot 64:sc= -0.862 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.626 7.602 11.129 1.00 0.00 N ATOM 2 CA GLY A 1 -11.243 6.213 11.315 1.00 0.00 C ATOM 3 C GLY A 1 -11.377 5.799 12.782 1.00 0.00 C ATOM 4 O GLY A 1 -11.283 6.636 13.678 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.495 7.649 10.560 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.794 8.043 12.056 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.863 8.110 10.638 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.870 5.573 10.694 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.214 6.068 10.985 1.00 0.00 H new ATOM 8 N SER A 2 -11.595 4.507 12.981 1.00 0.00 N ATOM 9 CA SER A 2 -11.743 3.971 14.323 1.00 0.00 C ATOM 10 C SER A 2 -10.370 3.632 14.906 1.00 0.00 C ATOM 11 O SER A 2 -9.988 4.155 15.951 1.00 0.00 O ATOM 12 CB SER A 2 -12.642 2.733 14.326 1.00 0.00 C ATOM 13 OG SER A 2 -14.017 3.071 14.489 1.00 0.00 O ATOM 0 H SER A 2 -11.673 3.816 12.235 1.00 0.00 H new ATOM 0 HA SER A 2 -12.216 4.731 14.944 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.511 2.188 13.391 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.335 2.064 15.130 1.00 0.00 H new ATOM 0 HG SER A 2 -14.558 2.254 14.484 1.00 0.00 H new ATOM 19 N SER A 3 -9.665 2.757 14.203 1.00 0.00 N ATOM 20 CA SER A 3 -8.342 2.341 14.638 1.00 0.00 C ATOM 21 C SER A 3 -7.648 1.555 13.523 1.00 0.00 C ATOM 22 O SER A 3 -8.261 0.697 12.890 1.00 0.00 O ATOM 23 CB SER A 3 -8.420 1.498 15.912 1.00 0.00 C ATOM 24 OG SER A 3 -8.010 2.231 17.063 1.00 0.00 O ATOM 0 H SER A 3 -9.985 2.325 13.336 1.00 0.00 H new ATOM 0 HA SER A 3 -7.759 3.234 14.862 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.442 1.146 16.052 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.791 0.615 15.801 1.00 0.00 H new ATOM 0 HG SER A 3 -8.494 3.083 17.098 1.00 0.00 H new ATOM 30 N GLY A 4 -6.379 1.877 13.317 1.00 0.00 N ATOM 31 CA GLY A 4 -5.596 1.211 12.290 1.00 0.00 C ATOM 32 C GLY A 4 -6.374 1.127 10.976 1.00 0.00 C ATOM 33 O GLY A 4 -7.099 2.054 10.619 1.00 0.00 O ATOM 0 H GLY A 4 -5.874 2.590 13.844 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.663 1.752 12.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.330 0.208 12.624 1.00 0.00 H new ATOM 37 N SER A 5 -6.197 0.006 10.292 1.00 0.00 N ATOM 38 CA SER A 5 -6.874 -0.212 9.025 1.00 0.00 C ATOM 39 C SER A 5 -6.829 -1.697 8.656 1.00 0.00 C ATOM 40 O SER A 5 -6.030 -2.107 7.816 1.00 0.00 O ATOM 41 CB SER A 5 -6.246 0.630 7.913 1.00 0.00 C ATOM 42 OG SER A 5 -7.217 1.088 6.976 1.00 0.00 O ATOM 0 H SER A 5 -5.595 -0.761 10.591 1.00 0.00 H new ATOM 0 HA SER A 5 -7.913 0.097 9.135 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.734 1.486 8.352 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.491 0.039 7.393 1.00 0.00 H new ATOM 0 HG SER A 5 -6.776 1.623 6.283 1.00 0.00 H new ATOM 48 N SER A 6 -7.697 -2.461 9.303 1.00 0.00 N ATOM 49 CA SER A 6 -7.767 -3.890 9.053 1.00 0.00 C ATOM 50 C SER A 6 -9.088 -4.238 8.364 1.00 0.00 C ATOM 51 O SER A 6 -10.133 -4.298 9.011 1.00 0.00 O ATOM 52 CB SER A 6 -7.622 -4.684 10.354 1.00 0.00 C ATOM 53 OG SER A 6 -7.778 -6.085 10.144 1.00 0.00 O ATOM 0 H SER A 6 -8.358 -2.117 10.000 1.00 0.00 H new ATOM 0 HA SER A 6 -6.940 -4.163 8.397 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.642 -4.490 10.790 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.365 -4.340 11.073 1.00 0.00 H new ATOM 0 HG SER A 6 -7.677 -6.557 10.997 1.00 0.00 H new ATOM 59 N GLY A 7 -8.999 -4.457 7.060 1.00 0.00 N ATOM 60 CA GLY A 7 -10.174 -4.796 6.276 1.00 0.00 C ATOM 61 C GLY A 7 -9.786 -5.573 5.016 1.00 0.00 C ATOM 62 O GLY A 7 -9.324 -6.710 5.101 1.00 0.00 O ATOM 0 H GLY A 7 -8.131 -4.406 6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.859 -5.392 6.879 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.705 -3.886 5.997 1.00 0.00 H new ATOM 66 N SER A 8 -9.989 -4.928 3.877 1.00 0.00 N ATOM 67 CA SER A 8 -9.667 -5.544 2.601 1.00 0.00 C ATOM 68 C SER A 8 -9.282 -4.469 1.583 1.00 0.00 C ATOM 69 O SER A 8 -8.197 -4.516 1.005 1.00 0.00 O ATOM 70 CB SER A 8 -10.841 -6.375 2.078 1.00 0.00 C ATOM 71 OG SER A 8 -11.196 -7.422 2.976 1.00 0.00 O ATOM 0 H SER A 8 -10.372 -3.985 3.811 1.00 0.00 H new ATOM 0 HA SER A 8 -8.820 -6.214 2.749 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.702 -5.726 1.919 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.580 -6.801 1.109 1.00 0.00 H new ATOM 0 HG SER A 8 -11.950 -7.928 2.607 1.00 0.00 H new ATOM 77 N CYS A 9 -10.193 -3.525 1.394 1.00 0.00 N ATOM 78 CA CYS A 9 -9.962 -2.440 0.456 1.00 0.00 C ATOM 79 C CYS A 9 -9.861 -3.034 -0.950 1.00 0.00 C ATOM 80 O CYS A 9 -9.758 -4.250 -1.109 1.00 0.00 O ATOM 81 CB CYS A 9 -8.719 -1.628 0.824 1.00 0.00 C ATOM 82 SG CYS A 9 -8.919 0.186 0.691 1.00 0.00 S ATOM 0 H CYS A 9 -11.092 -3.489 1.875 1.00 0.00 H new ATOM 0 HA CYS A 9 -10.796 -1.739 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -8.432 -1.874 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.897 -1.937 0.179 1.00 0.00 H new ATOM 87 N GLN A 10 -9.892 -2.149 -1.936 1.00 0.00 N ATOM 88 CA GLN A 10 -9.804 -2.571 -3.324 1.00 0.00 C ATOM 89 C GLN A 10 -8.567 -3.445 -3.536 1.00 0.00 C ATOM 90 O GLN A 10 -8.685 -4.637 -3.817 1.00 0.00 O ATOM 91 CB GLN A 10 -9.790 -1.364 -4.264 1.00 0.00 C ATOM 92 CG GLN A 10 -11.209 -0.989 -4.696 1.00 0.00 C ATOM 93 CD GLN A 10 -11.321 0.512 -4.968 1.00 0.00 C ATOM 94 OE1 GLN A 10 -11.051 1.345 -4.119 1.00 0.00 O ATOM 95 NE2 GLN A 10 -11.733 0.810 -6.197 1.00 0.00 N ATOM 0 H GLN A 10 -9.977 -1.142 -1.801 1.00 0.00 H new ATOM 0 HA GLN A 10 -10.688 -3.164 -3.560 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -9.322 -0.515 -3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -9.186 -1.590 -5.143 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -11.479 -1.546 -5.593 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -11.917 -1.275 -3.918 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -11.942 0.063 -6.860 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -11.840 1.785 -6.477 1.00 0.00 H new ATOM 104 N TYR A 11 -7.408 -2.819 -3.393 1.00 0.00 N ATOM 105 CA TYR A 11 -6.150 -3.526 -3.565 1.00 0.00 C ATOM 106 C TYR A 11 -5.656 -4.099 -2.235 1.00 0.00 C ATOM 107 O TYR A 11 -6.099 -3.674 -1.169 1.00 0.00 O ATOM 108 CB TYR A 11 -5.145 -2.483 -4.061 1.00 0.00 C ATOM 109 CG TYR A 11 -5.412 -1.990 -5.485 1.00 0.00 C ATOM 110 CD1 TYR A 11 -6.398 -1.054 -5.717 1.00 0.00 C ATOM 111 CD2 TYR A 11 -4.666 -2.483 -6.536 1.00 0.00 C ATOM 112 CE1 TYR A 11 -6.649 -0.590 -7.057 1.00 0.00 C ATOM 113 CE2 TYR A 11 -4.917 -2.019 -7.876 1.00 0.00 C ATOM 114 CZ TYR A 11 -5.896 -1.095 -8.070 1.00 0.00 C ATOM 115 OH TYR A 11 -6.133 -0.657 -9.336 1.00 0.00 O ATOM 0 H TYR A 11 -7.314 -1.830 -3.160 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.269 -4.357 -4.260 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.158 -1.629 -3.383 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.143 -2.909 -4.017 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.982 -0.669 -4.894 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.894 -3.216 -6.354 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.418 0.143 -7.253 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.341 -2.396 -8.708 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.520 -1.103 -9.957 1.00 0.00 H new ATOM 125 N GLN A 12 -4.746 -5.056 -2.341 1.00 0.00 N ATOM 126 CA GLN A 12 -4.188 -5.693 -1.161 1.00 0.00 C ATOM 127 C GLN A 12 -2.664 -5.771 -1.270 1.00 0.00 C ATOM 128 O GLN A 12 -2.130 -6.664 -1.927 1.00 0.00 O ATOM 129 CB GLN A 12 -4.795 -7.081 -0.948 1.00 0.00 C ATOM 130 CG GLN A 12 -5.458 -7.185 0.427 1.00 0.00 C ATOM 131 CD GLN A 12 -5.061 -8.484 1.131 1.00 0.00 C ATOM 132 OE1 GLN A 12 -5.774 -9.473 1.113 1.00 0.00 O ATOM 133 NE2 GLN A 12 -3.886 -8.425 1.752 1.00 0.00 N ATOM 0 H GLN A 12 -4.381 -5.406 -3.227 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.439 -5.086 -0.291 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.531 -7.283 -1.726 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.018 -7.840 -1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.168 -6.332 1.040 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.542 -7.144 0.316 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.339 -7.565 1.728 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.532 -9.240 2.253 1.00 0.00 H new ATOM 142 N ASP A 13 -2.006 -4.825 -0.616 1.00 0.00 N ATOM 143 CA ASP A 13 -0.554 -4.775 -0.632 1.00 0.00 C ATOM 144 C ASP A 13 0.003 -6.118 -0.155 1.00 0.00 C ATOM 145 O ASP A 13 -0.308 -6.567 0.947 1.00 0.00 O ATOM 146 CB ASP A 13 -0.030 -3.686 0.306 1.00 0.00 C ATOM 147 CG ASP A 13 -0.831 -2.383 0.295 1.00 0.00 C ATOM 148 OD1 ASP A 13 -0.756 -1.679 -0.735 1.00 0.00 O ATOM 149 OD2 ASP A 13 -1.501 -2.120 1.318 1.00 0.00 O ATOM 0 H ASP A 13 -2.452 -4.087 -0.071 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.235 -4.557 -1.651 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.017 -4.079 1.323 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.003 -3.462 0.038 1.00 0.00 H new ATOM 154 N LEU A 14 0.816 -6.722 -1.009 1.00 0.00 N ATOM 155 CA LEU A 14 1.419 -8.005 -0.689 1.00 0.00 C ATOM 156 C LEU A 14 2.387 -7.830 0.483 1.00 0.00 C ATOM 157 O LEU A 14 2.610 -8.762 1.253 1.00 0.00 O ATOM 158 CB LEU A 14 2.064 -8.619 -1.933 1.00 0.00 C ATOM 159 CG LEU A 14 1.101 -9.211 -2.965 1.00 0.00 C ATOM 160 CD1 LEU A 14 1.563 -8.897 -4.389 1.00 0.00 C ATOM 161 CD2 LEU A 14 0.911 -10.712 -2.741 1.00 0.00 C ATOM 0 H LEU A 14 1.071 -6.347 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 14 0.657 -8.716 -0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.664 -7.852 -2.423 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.749 -9.404 -1.613 1.00 0.00 H new ATOM 0 HG LEU A 14 0.127 -8.741 -2.832 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.861 -9.329 -5.103 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.604 -7.817 -4.528 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.554 -9.321 -4.552 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.222 -11.107 -3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.872 -11.218 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.503 -10.882 -1.745 1.00 0.00 H new ATOM 173 N LEU A 15 2.937 -6.628 0.580 1.00 0.00 N ATOM 174 CA LEU A 15 3.876 -6.319 1.645 1.00 0.00 C ATOM 175 C LEU A 15 3.121 -6.213 2.971 1.00 0.00 C ATOM 176 O LEU A 15 1.894 -6.300 2.999 1.00 0.00 O ATOM 177 CB LEU A 15 4.688 -5.069 1.297 1.00 0.00 C ATOM 178 CG LEU A 15 5.659 -5.206 0.123 1.00 0.00 C ATOM 179 CD1 LEU A 15 5.575 -3.990 -0.802 1.00 0.00 C ATOM 180 CD2 LEU A 15 7.086 -5.452 0.617 1.00 0.00 C ATOM 0 H LEU A 15 2.750 -5.857 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 15 4.604 -7.123 1.756 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.993 -4.259 1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.255 -4.771 2.179 1.00 0.00 H new ATOM 0 HG LEU A 15 5.366 -6.078 -0.462 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.275 -4.112 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.562 -3.901 -1.195 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.828 -3.089 -0.243 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.756 -5.546 -0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.405 -4.615 1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.115 -6.371 1.203 1.00 0.00 H new ATOM 192 N SER A 16 3.885 -6.026 4.037 1.00 0.00 N ATOM 193 CA SER A 16 3.302 -5.906 5.363 1.00 0.00 C ATOM 194 C SER A 16 3.992 -4.782 6.138 1.00 0.00 C ATOM 195 O SER A 16 4.288 -4.930 7.322 1.00 0.00 O ATOM 196 CB SER A 16 3.410 -7.224 6.132 1.00 0.00 C ATOM 197 OG SER A 16 2.148 -7.652 6.638 1.00 0.00 O ATOM 0 H SER A 16 4.902 -5.955 4.010 1.00 0.00 H new ATOM 0 HA SER A 16 2.245 -5.666 5.252 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.818 -7.994 5.477 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.111 -7.105 6.959 1.00 0.00 H new ATOM 0 HG SER A 16 2.259 -8.497 7.121 1.00 0.00 H new ATOM 203 N ASN A 17 4.226 -3.681 5.438 1.00 0.00 N ATOM 204 CA ASN A 17 4.875 -2.532 6.045 1.00 0.00 C ATOM 205 C ASN A 17 4.930 -1.388 5.031 1.00 0.00 C ATOM 206 O ASN A 17 5.941 -0.695 4.925 1.00 0.00 O ATOM 207 CB ASN A 17 6.310 -2.865 6.460 1.00 0.00 C ATOM 208 CG ASN A 17 7.134 -3.330 5.259 1.00 0.00 C ATOM 209 OD1 ASN A 17 6.624 -3.891 4.303 1.00 0.00 O ATOM 210 ND2 ASN A 17 8.434 -3.067 5.360 1.00 0.00 N ATOM 0 H ASN A 17 3.977 -3.561 4.456 1.00 0.00 H new ATOM 0 HA ASN A 17 4.301 -2.248 6.927 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.776 -1.987 6.907 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.300 -3.644 7.222 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.069 -3.338 4.609 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.796 -2.594 6.188 1.00 0.00 H new ATOM 217 N CYS A 18 3.830 -1.225 4.311 1.00 0.00 N ATOM 218 CA CYS A 18 3.740 -0.176 3.309 1.00 0.00 C ATOM 219 C CYS A 18 3.611 1.167 4.030 1.00 0.00 C ATOM 220 O CYS A 18 4.440 2.057 3.844 1.00 0.00 O ATOM 221 CB CYS A 18 2.581 -0.418 2.340 1.00 0.00 C ATOM 222 SG CYS A 18 2.758 -1.904 1.287 1.00 0.00 S ATOM 0 H CYS A 18 2.993 -1.802 4.401 1.00 0.00 H new ATOM 0 HA CYS A 18 4.643 -0.174 2.698 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.658 -0.504 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.476 0.455 1.697 1.00 0.00 H new ATOM 227 N ASP A 19 2.565 1.272 4.836 1.00 0.00 N ATOM 228 CA ASP A 19 2.317 2.492 5.585 1.00 0.00 C ATOM 229 C ASP A 19 3.620 2.960 6.235 1.00 0.00 C ATOM 230 O ASP A 19 4.088 4.067 5.969 1.00 0.00 O ATOM 231 CB ASP A 19 1.292 2.256 6.697 1.00 0.00 C ATOM 232 CG ASP A 19 0.549 3.508 7.167 1.00 0.00 C ATOM 233 OD1 ASP A 19 1.233 4.404 7.709 1.00 0.00 O ATOM 234 OD2 ASP A 19 -0.685 3.541 6.975 1.00 0.00 O ATOM 0 H ASP A 19 1.879 0.532 4.987 1.00 0.00 H new ATOM 0 HA ASP A 19 1.933 3.241 4.893 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.561 1.527 6.348 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.802 1.812 7.552 1.00 0.00 H new ATOM 239 N SER A 20 4.170 2.095 7.074 1.00 0.00 N ATOM 240 CA SER A 20 5.411 2.406 7.764 1.00 0.00 C ATOM 241 C SER A 20 6.421 3.001 6.780 1.00 0.00 C ATOM 242 O SER A 20 7.213 3.868 7.147 1.00 0.00 O ATOM 243 CB SER A 20 5.994 1.163 8.437 1.00 0.00 C ATOM 244 OG SER A 20 6.239 1.372 9.825 1.00 0.00 O ATOM 0 H SER A 20 3.779 1.178 7.292 1.00 0.00 H new ATOM 0 HA SER A 20 5.196 3.139 8.542 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.306 0.327 8.312 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.925 0.886 7.942 1.00 0.00 H new ATOM 0 HG SER A 20 6.609 0.554 10.219 1.00 0.00 H new ATOM 250 N LEU A 21 6.361 2.511 5.551 1.00 0.00 N ATOM 251 CA LEU A 21 7.261 2.983 4.512 1.00 0.00 C ATOM 252 C LEU A 21 6.750 4.319 3.969 1.00 0.00 C ATOM 253 O LEU A 21 7.503 5.288 3.887 1.00 0.00 O ATOM 254 CB LEU A 21 7.445 1.912 3.435 1.00 0.00 C ATOM 255 CG LEU A 21 8.311 0.712 3.824 1.00 0.00 C ATOM 256 CD1 LEU A 21 8.076 -0.465 2.875 1.00 0.00 C ATOM 257 CD2 LEU A 21 9.789 1.104 3.896 1.00 0.00 C ATOM 0 H LEU A 21 5.703 1.792 5.251 1.00 0.00 H new ATOM 0 HA LEU A 21 8.255 3.164 4.922 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.461 1.545 3.143 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.884 2.382 2.555 1.00 0.00 H new ATOM 0 HG LEU A 21 8.015 0.385 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.704 -1.304 3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 21 7.028 -0.762 2.917 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.328 -0.168 1.857 1.00 0.00 H new ATOM 0 HD21 LEU A 21 10.383 0.234 4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.116 1.470 2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.922 1.887 4.642 1.00 0.00 H new ATOM 269 N LYS A 22 5.474 4.328 3.614 1.00 0.00 N ATOM 270 CA LYS A 22 4.853 5.529 3.081 1.00 0.00 C ATOM 271 C LYS A 22 5.323 6.741 3.888 1.00 0.00 C ATOM 272 O LYS A 22 5.388 7.852 3.365 1.00 0.00 O ATOM 273 CB LYS A 22 3.332 5.372 3.036 1.00 0.00 C ATOM 274 CG LYS A 22 2.643 6.734 2.929 1.00 0.00 C ATOM 275 CD LYS A 22 1.127 6.573 2.806 1.00 0.00 C ATOM 276 CE LYS A 22 0.704 6.467 1.339 1.00 0.00 C ATOM 277 NZ LYS A 22 0.778 7.790 0.681 1.00 0.00 N ATOM 0 H LYS A 22 4.852 3.522 3.685 1.00 0.00 H new ATOM 0 HA LYS A 22 5.163 5.692 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.052 4.751 2.185 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.989 4.857 3.933 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.878 7.335 3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.027 7.273 2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.807 5.682 3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.628 7.423 3.271 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.349 5.759 0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.312 6.079 1.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.229 7.770 -0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.387 8.515 1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.770 8.016 0.467 1.00 0.00 H new ATOM 291 N ASN A 23 5.638 6.486 5.150 1.00 0.00 N ATOM 292 CA ASN A 23 6.100 7.542 6.034 1.00 0.00 C ATOM 293 C ASN A 23 7.042 8.470 5.265 1.00 0.00 C ATOM 294 O ASN A 23 6.748 9.651 5.088 1.00 0.00 O ATOM 295 CB ASN A 23 6.870 6.967 7.224 1.00 0.00 C ATOM 296 CG ASN A 23 6.810 7.912 8.425 1.00 0.00 C ATOM 297 OD1 ASN A 23 6.847 9.125 8.296 1.00 0.00 O ATOM 298 ND2 ASN A 23 6.717 7.292 9.598 1.00 0.00 N ATOM 0 H ASN A 23 5.582 5.563 5.581 1.00 0.00 H new ATOM 0 HA ASN A 23 5.226 8.083 6.397 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.452 5.998 7.498 1.00 0.00 H new ATOM 0 HB3 ASN A 23 7.909 6.798 6.942 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.672 7.835 10.460 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.691 6.273 9.636 1.00 0.00 H new ATOM 305 N THR A 24 8.156 7.900 4.828 1.00 0.00 N ATOM 306 CA THR A 24 9.143 8.662 4.081 1.00 0.00 C ATOM 307 C THR A 24 9.471 7.960 2.762 1.00 0.00 C ATOM 308 O THR A 24 9.577 8.607 1.721 1.00 0.00 O ATOM 309 CB THR A 24 10.363 8.864 4.982 1.00 0.00 C ATOM 310 OG1 THR A 24 10.718 10.230 4.783 1.00 0.00 O ATOM 311 CG2 THR A 24 11.587 8.086 4.494 1.00 0.00 C ATOM 0 H THR A 24 8.397 6.920 4.977 1.00 0.00 H new ATOM 0 HA THR A 24 8.759 9.644 3.804 1.00 0.00 H new ATOM 0 HB THR A 24 10.119 8.555 5.999 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.500 10.448 5.332 1.00 0.00 H new ATOM 0 HG21 THR A 24 12.424 8.264 5.169 1.00 0.00 H new ATOM 0 HG22 THR A 24 11.357 7.021 4.475 1.00 0.00 H new ATOM 0 HG23 THR A 24 11.853 8.418 3.490 1.00 0.00 H new ATOM 319 N ALA A 25 9.624 6.647 2.849 1.00 0.00 N ATOM 320 CA ALA A 25 9.938 5.851 1.675 1.00 0.00 C ATOM 321 C ALA A 25 9.133 6.370 0.481 1.00 0.00 C ATOM 322 O ALA A 25 9.696 6.664 -0.571 1.00 0.00 O ATOM 323 CB ALA A 25 9.660 4.375 1.969 1.00 0.00 C ATOM 0 H ALA A 25 9.536 6.114 3.714 1.00 0.00 H new ATOM 0 HA ALA A 25 10.995 5.940 1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.896 3.778 1.088 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.278 4.048 2.805 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.608 4.247 2.224 1.00 0.00 H new ATOM 329 N GLY A 26 7.827 6.466 0.686 1.00 0.00 N ATOM 330 CA GLY A 26 6.939 6.944 -0.359 1.00 0.00 C ATOM 331 C GLY A 26 6.794 5.905 -1.473 1.00 0.00 C ATOM 332 O GLY A 26 7.782 5.318 -1.912 1.00 0.00 O ATOM 0 H GLY A 26 7.363 6.221 1.561 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.960 7.167 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.327 7.875 -0.773 1.00 0.00 H new ATOM 336 N CYS A 27 5.555 5.709 -1.898 1.00 0.00 N ATOM 337 CA CYS A 27 5.267 4.751 -2.952 1.00 0.00 C ATOM 338 C CYS A 27 6.349 4.880 -4.026 1.00 0.00 C ATOM 339 O CYS A 27 6.719 3.893 -4.662 1.00 0.00 O ATOM 340 CB CYS A 27 3.864 4.948 -3.529 1.00 0.00 C ATOM 341 SG CYS A 27 2.514 4.224 -2.528 1.00 0.00 S ATOM 0 H CYS A 27 4.738 6.198 -1.531 1.00 0.00 H new ATOM 0 HA CYS A 27 5.281 3.741 -2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.680 6.016 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.832 4.511 -4.527 1.00 0.00 H new ATOM 346 N GLU A 28 6.827 6.104 -4.196 1.00 0.00 N ATOM 347 CA GLU A 28 7.859 6.374 -5.182 1.00 0.00 C ATOM 348 C GLU A 28 8.912 5.265 -5.166 1.00 0.00 C ATOM 349 O GLU A 28 9.508 4.955 -6.197 1.00 0.00 O ATOM 350 CB GLU A 28 8.501 7.743 -4.943 1.00 0.00 C ATOM 351 CG GLU A 28 7.835 8.818 -5.804 1.00 0.00 C ATOM 352 CD GLU A 28 8.880 9.742 -6.433 1.00 0.00 C ATOM 353 OE1 GLU A 28 9.957 9.218 -6.791 1.00 0.00 O ATOM 354 OE2 GLU A 28 8.579 10.950 -6.541 1.00 0.00 O ATOM 0 H GLU A 28 6.518 6.920 -3.667 1.00 0.00 H new ATOM 0 HA GLU A 28 7.395 6.394 -6.168 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.415 8.010 -3.890 1.00 0.00 H new ATOM 0 HB3 GLU A 28 9.565 7.695 -5.174 1.00 0.00 H new ATOM 0 HG2 GLU A 28 7.243 8.346 -6.588 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.147 9.403 -5.194 1.00 0.00 H new ATOM 361 N HIS A 29 9.109 4.696 -3.986 1.00 0.00 N ATOM 362 CA HIS A 29 10.080 3.628 -3.823 1.00 0.00 C ATOM 363 C HIS A 29 9.823 2.537 -4.864 1.00 0.00 C ATOM 364 O HIS A 29 8.865 2.620 -5.632 1.00 0.00 O ATOM 365 CB HIS A 29 10.064 3.094 -2.389 1.00 0.00 C ATOM 366 CG HIS A 29 11.276 2.269 -2.027 1.00 0.00 C ATOM 367 ND1 HIS A 29 11.437 0.955 -2.433 1.00 0.00 N ATOM 368 CD2 HIS A 29 12.383 2.584 -1.296 1.00 0.00 C ATOM 369 CE1 HIS A 29 12.592 0.510 -1.960 1.00 0.00 C ATOM 370 NE2 HIS A 29 13.176 1.521 -1.255 1.00 0.00 N ATOM 0 H HIS A 29 8.612 4.955 -3.133 1.00 0.00 H new ATOM 0 HA HIS A 29 11.084 4.016 -3.994 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.991 3.935 -1.700 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.169 2.488 -2.248 1.00 0.00 H new ATOM 0 HD2 HIS A 29 12.581 3.538 -0.829 1.00 0.00 H new ATOM 0 HE1 HIS A 29 12.999 -0.479 -2.107 1.00 0.00 H new ATOM 0 HE2 HIS A 29 14.075 1.469 -0.775 1.00 0.00 H new ATOM 378 N GLU A 30 10.695 1.540 -4.858 1.00 0.00 N ATOM 379 CA GLU A 30 10.575 0.434 -5.793 1.00 0.00 C ATOM 380 C GLU A 30 9.979 -0.790 -5.094 1.00 0.00 C ATOM 381 O GLU A 30 9.540 -1.732 -5.751 1.00 0.00 O ATOM 382 CB GLU A 30 11.928 0.100 -6.424 1.00 0.00 C ATOM 383 CG GLU A 30 12.061 0.743 -7.806 1.00 0.00 C ATOM 384 CD GLU A 30 13.453 0.497 -8.393 1.00 0.00 C ATOM 385 OE1 GLU A 30 13.647 -0.605 -8.950 1.00 0.00 O ATOM 386 OE2 GLU A 30 14.290 1.417 -8.272 1.00 0.00 O ATOM 0 H GLU A 30 11.488 1.475 -4.220 1.00 0.00 H new ATOM 0 HA GLU A 30 9.901 0.734 -6.595 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.732 0.451 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.037 -0.981 -6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.303 0.336 -8.475 1.00 0.00 H new ATOM 0 HG3 GLU A 30 11.878 1.815 -7.732 1.00 0.00 H new ATOM 393 N LEU A 31 9.983 -0.736 -3.770 1.00 0.00 N ATOM 394 CA LEU A 31 9.449 -1.828 -2.974 1.00 0.00 C ATOM 395 C LEU A 31 7.944 -1.626 -2.784 1.00 0.00 C ATOM 396 O LEU A 31 7.177 -2.587 -2.811 1.00 0.00 O ATOM 397 CB LEU A 31 10.222 -1.963 -1.661 1.00 0.00 C ATOM 398 CG LEU A 31 10.953 -3.290 -1.446 1.00 0.00 C ATOM 399 CD1 LEU A 31 11.431 -3.424 0.001 1.00 0.00 C ATOM 400 CD2 LEU A 31 10.080 -4.471 -1.874 1.00 0.00 C ATOM 0 H LEU A 31 10.348 0.048 -3.228 1.00 0.00 H new ATOM 0 HA LEU A 31 9.581 -2.777 -3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.953 -1.156 -1.608 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.525 -1.817 -0.836 1.00 0.00 H new ATOM 0 HG LEU A 31 11.840 -3.299 -2.079 1.00 0.00 H new ATOM 0 HD11 LEU A 31 11.947 -4.376 0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.113 -2.607 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.573 -3.385 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.622 -5.402 -1.711 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.163 -4.478 -1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.832 -4.376 -2.931 1.00 0.00 H new ATOM 412 N LEU A 32 7.568 -0.369 -2.596 1.00 0.00 N ATOM 413 CA LEU A 32 6.169 -0.029 -2.401 1.00 0.00 C ATOM 414 C LEU A 32 5.669 0.767 -3.608 1.00 0.00 C ATOM 415 O LEU A 32 4.933 1.740 -3.453 1.00 0.00 O ATOM 416 CB LEU A 32 5.974 0.692 -1.065 1.00 0.00 C ATOM 417 CG LEU A 32 6.769 1.986 -0.879 1.00 0.00 C ATOM 418 CD1 LEU A 32 5.950 3.028 -0.115 1.00 0.00 C ATOM 419 CD2 LEU A 32 8.115 1.709 -0.207 1.00 0.00 C ATOM 0 H LEU A 32 8.207 0.425 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 32 5.562 -0.932 -2.341 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.914 0.920 -0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.242 0.006 -0.262 1.00 0.00 H new ATOM 0 HG LEU A 32 6.980 2.403 -1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.538 3.938 0.003 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.040 3.254 -0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.687 2.635 0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.661 2.645 -0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.947 1.258 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 32 8.697 1.027 -0.826 1.00 0.00 H new ATOM 431 N LYS A 33 6.088 0.323 -4.784 1.00 0.00 N ATOM 432 CA LYS A 33 5.692 0.981 -6.017 1.00 0.00 C ATOM 433 C LYS A 33 4.392 0.358 -6.528 1.00 0.00 C ATOM 434 O LYS A 33 3.438 1.070 -6.838 1.00 0.00 O ATOM 435 CB LYS A 33 6.834 0.944 -7.035 1.00 0.00 C ATOM 436 CG LYS A 33 6.714 -0.277 -7.949 1.00 0.00 C ATOM 437 CD LYS A 33 7.792 -0.257 -9.035 1.00 0.00 C ATOM 438 CE LYS A 33 8.461 -1.626 -9.168 1.00 0.00 C ATOM 439 NZ LYS A 33 7.836 -2.404 -10.261 1.00 0.00 N ATOM 0 H LYS A 33 6.698 -0.485 -4.909 1.00 0.00 H new ATOM 0 HA LYS A 33 5.490 2.037 -5.837 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.821 1.854 -7.635 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.791 0.920 -6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.805 -1.188 -7.358 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.727 -0.294 -8.411 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.348 0.029 -9.988 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.542 0.496 -8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.525 -1.500 -9.366 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.374 -2.173 -8.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.302 -3.331 -10.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.826 -2.540 -10.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.941 -1.888 -11.158 1.00 0.00 H new ATOM 453 N GLU A 34 4.396 -0.965 -6.601 1.00 0.00 N ATOM 454 CA GLU A 34 3.229 -1.692 -7.070 1.00 0.00 C ATOM 455 C GLU A 34 2.743 -2.666 -5.994 1.00 0.00 C ATOM 456 O GLU A 34 1.539 -2.833 -5.801 1.00 0.00 O ATOM 457 CB GLU A 34 3.529 -2.427 -8.378 1.00 0.00 C ATOM 458 CG GLU A 34 3.347 -1.499 -9.581 1.00 0.00 C ATOM 459 CD GLU A 34 3.062 -2.301 -10.853 1.00 0.00 C ATOM 460 OE1 GLU A 34 1.952 -2.871 -10.928 1.00 0.00 O ATOM 461 OE2 GLU A 34 3.960 -2.325 -11.722 1.00 0.00 O ATOM 0 H GLU A 34 5.189 -1.552 -6.343 1.00 0.00 H new ATOM 0 HA GLU A 34 2.434 -0.973 -7.269 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.550 -2.809 -8.359 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.868 -3.289 -8.475 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.526 -0.808 -9.391 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.245 -0.897 -9.720 1.00 0.00 H new ATOM 468 N LYS A 35 3.703 -3.283 -5.322 1.00 0.00 N ATOM 469 CA LYS A 35 3.388 -4.235 -4.270 1.00 0.00 C ATOM 470 C LYS A 35 2.624 -3.521 -3.154 1.00 0.00 C ATOM 471 O LYS A 35 2.025 -4.167 -2.295 1.00 0.00 O ATOM 472 CB LYS A 35 4.657 -4.943 -3.791 1.00 0.00 C ATOM 473 CG LYS A 35 5.162 -5.934 -4.842 1.00 0.00 C ATOM 474 CD LYS A 35 6.562 -6.440 -4.491 1.00 0.00 C ATOM 475 CE LYS A 35 7.290 -6.949 -5.737 1.00 0.00 C ATOM 476 NZ LYS A 35 6.960 -8.370 -5.985 1.00 0.00 N ATOM 0 H LYS A 35 4.700 -3.142 -5.485 1.00 0.00 H new ATOM 0 HA LYS A 35 2.736 -5.021 -4.650 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.431 -4.206 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.454 -5.469 -2.858 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.474 -6.777 -4.913 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.180 -5.454 -5.821 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.138 -5.637 -4.032 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.489 -7.241 -3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.008 -6.348 -6.601 1.00 0.00 H new ATOM 0 HE3 LYS A 35 8.366 -6.837 -5.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.462 -8.700 -6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.251 -8.942 -5.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.935 -8.468 -6.129 1.00 0.00 H new ATOM 490 N CYS A 36 2.669 -2.197 -3.202 1.00 0.00 N ATOM 491 CA CYS A 36 1.988 -1.389 -2.205 1.00 0.00 C ATOM 492 C CYS A 36 0.908 -0.566 -2.910 1.00 0.00 C ATOM 493 O CYS A 36 0.728 0.614 -2.612 1.00 0.00 O ATOM 494 CB CYS A 36 2.967 -0.502 -1.431 1.00 0.00 C ATOM 495 SG CYS A 36 3.992 -1.385 -0.199 1.00 0.00 S ATOM 0 H CYS A 36 3.166 -1.664 -3.916 1.00 0.00 H new ATOM 0 HA CYS A 36 1.523 -2.038 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.626 -0.006 -2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.403 0.279 -0.921 1.00 0.00 H new ATOM 500 N LYS A 37 0.217 -1.222 -3.831 1.00 0.00 N ATOM 501 CA LYS A 37 -0.841 -0.566 -4.580 1.00 0.00 C ATOM 502 C LYS A 37 -1.836 0.065 -3.604 1.00 0.00 C ATOM 503 O LYS A 37 -1.983 1.285 -3.564 1.00 0.00 O ATOM 504 CB LYS A 37 -1.483 -1.543 -5.568 1.00 0.00 C ATOM 505 CG LYS A 37 -0.827 -1.439 -6.946 1.00 0.00 C ATOM 506 CD LYS A 37 -1.186 -2.645 -7.817 1.00 0.00 C ATOM 507 CE LYS A 37 -1.608 -2.203 -9.219 1.00 0.00 C ATOM 508 NZ LYS A 37 -0.539 -2.498 -10.199 1.00 0.00 N ATOM 0 H LYS A 37 0.369 -2.201 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 37 -0.433 0.243 -5.186 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.388 -2.562 -5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.549 -1.333 -5.652 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.150 -0.522 -7.438 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.255 -1.376 -6.834 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.330 -3.316 -7.886 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.995 -3.207 -7.350 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.526 -2.716 -9.508 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.826 -1.135 -9.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.572 -1.800 -10.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.387 -2.450 -9.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.680 -3.451 -10.590 1.00 0.00 H new ATOM 522 N ALA A 38 -2.494 -0.796 -2.842 1.00 0.00 N ATOM 523 CA ALA A 38 -3.472 -0.338 -1.868 1.00 0.00 C ATOM 524 C ALA A 38 -2.920 0.886 -1.136 1.00 0.00 C ATOM 525 O ALA A 38 -3.509 1.965 -1.193 1.00 0.00 O ATOM 526 CB ALA A 38 -3.816 -1.483 -0.914 1.00 0.00 C ATOM 0 H ALA A 38 -2.370 -1.808 -2.879 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.396 -0.037 -2.362 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.549 -1.140 -0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.231 -2.317 -1.481 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.914 -1.809 -0.397 1.00 0.00 H new ATOM 532 N THR A 39 -1.797 0.679 -0.464 1.00 0.00 N ATOM 533 CA THR A 39 -1.160 1.752 0.279 1.00 0.00 C ATOM 534 C THR A 39 -1.058 3.011 -0.584 1.00 0.00 C ATOM 535 O THR A 39 -1.114 4.127 -0.070 1.00 0.00 O ATOM 536 CB THR A 39 0.195 1.245 0.775 1.00 0.00 C ATOM 537 OG1 THR A 39 -0.112 0.561 1.987 1.00 0.00 O ATOM 538 CG2 THR A 39 1.122 2.381 1.212 1.00 0.00 C ATOM 0 H THR A 39 -1.312 -0.217 -0.419 1.00 0.00 H new ATOM 0 HA THR A 39 -1.754 2.038 1.147 1.00 0.00 H new ATOM 0 HB THR A 39 0.677 0.668 -0.014 1.00 0.00 H new ATOM 0 HG1 THR A 39 -0.678 -0.214 1.791 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.070 1.966 1.555 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.302 3.048 0.369 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.656 2.939 2.024 1.00 0.00 H new ATOM 546 N CYS A 40 -0.911 2.790 -1.882 1.00 0.00 N ATOM 547 CA CYS A 40 -0.801 3.892 -2.822 1.00 0.00 C ATOM 548 C CYS A 40 -2.209 4.409 -3.123 1.00 0.00 C ATOM 549 O CYS A 40 -2.551 5.535 -2.764 1.00 0.00 O ATOM 550 CB CYS A 40 -0.061 3.479 -4.096 1.00 0.00 C ATOM 551 SG CYS A 40 1.670 2.943 -3.838 1.00 0.00 S ATOM 0 H CYS A 40 -0.865 1.863 -2.305 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.207 4.692 -2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.611 2.667 -4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.067 4.318 -4.791 1.00 0.00 H new ATOM 556 N LEU A 41 -2.988 3.562 -3.779 1.00 0.00 N ATOM 557 CA LEU A 41 -4.352 3.920 -4.133 1.00 0.00 C ATOM 558 C LEU A 41 -5.221 3.903 -2.874 1.00 0.00 C ATOM 559 O LEU A 41 -5.570 4.955 -2.342 1.00 0.00 O ATOM 560 CB LEU A 41 -4.871 3.013 -5.251 1.00 0.00 C ATOM 561 CG LEU A 41 -3.870 2.673 -6.357 1.00 0.00 C ATOM 562 CD1 LEU A 41 -3.894 1.177 -6.677 1.00 0.00 C ATOM 563 CD2 LEU A 41 -4.116 3.529 -7.601 1.00 0.00 C ATOM 0 H LEU A 41 -2.701 2.629 -4.075 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.389 4.933 -4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.219 2.082 -4.804 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.738 3.491 -5.707 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.869 2.909 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.174 0.962 -7.466 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.634 0.610 -5.784 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.892 0.892 -7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.391 3.267 -8.372 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.124 3.347 -7.974 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.009 4.583 -7.345 1.00 0.00 H new ATOM 575 N CYS A 42 -5.546 2.696 -2.434 1.00 0.00 N ATOM 576 CA CYS A 42 -6.368 2.528 -1.248 1.00 0.00 C ATOM 577 C CYS A 42 -5.873 3.503 -0.178 1.00 0.00 C ATOM 578 O CYS A 42 -4.678 3.781 -0.092 1.00 0.00 O ATOM 579 CB CYS A 42 -6.356 1.081 -0.751 1.00 0.00 C ATOM 580 SG CYS A 42 -7.022 0.843 0.937 1.00 0.00 S ATOM 0 H CYS A 42 -5.255 1.825 -2.878 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.407 2.751 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.934 0.469 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -5.331 0.711 -0.777 1.00 0.00 H new ATOM 585 N GLU A 43 -6.817 3.996 0.611 1.00 0.00 N ATOM 586 CA GLU A 43 -6.491 4.934 1.671 1.00 0.00 C ATOM 587 C GLU A 43 -6.022 6.264 1.078 1.00 0.00 C ATOM 588 O GLU A 43 -5.626 6.324 -0.085 1.00 0.00 O ATOM 589 CB GLU A 43 -5.436 4.352 2.613 1.00 0.00 C ATOM 590 CG GLU A 43 -5.872 4.483 4.074 1.00 0.00 C ATOM 591 CD GLU A 43 -4.661 4.509 5.008 1.00 0.00 C ATOM 592 OE1 GLU A 43 -4.014 5.577 5.069 1.00 0.00 O ATOM 593 OE2 GLU A 43 -4.409 3.461 5.641 1.00 0.00 O ATOM 0 H GLU A 43 -7.807 3.763 0.537 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.392 5.117 2.256 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.269 3.302 2.373 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.487 4.868 2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.455 5.395 4.203 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.522 3.649 4.339 1.00 0.00 H new ATOM 600 N SER A 44 -6.083 7.298 1.904 1.00 0.00 N ATOM 601 CA SER A 44 -5.670 8.624 1.476 1.00 0.00 C ATOM 602 C SER A 44 -6.489 9.060 0.259 1.00 0.00 C ATOM 603 O SER A 44 -6.279 8.562 -0.846 1.00 0.00 O ATOM 604 CB SER A 44 -4.176 8.656 1.148 1.00 0.00 C ATOM 605 OG SER A 44 -3.575 9.893 1.519 1.00 0.00 O ATOM 0 H SER A 44 -6.412 7.244 2.868 1.00 0.00 H new ATOM 0 HA SER A 44 -5.850 9.319 2.296 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.673 7.839 1.666 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.036 8.491 0.080 1.00 0.00 H new ATOM 0 HG SER A 44 -2.621 9.873 1.295 1.00 0.00 H new ATOM 611 N GLY A 45 -7.406 9.985 0.504 1.00 0.00 N ATOM 612 CA GLY A 45 -8.257 10.493 -0.558 1.00 0.00 C ATOM 613 C GLY A 45 -9.681 10.734 -0.051 1.00 0.00 C ATOM 614 O GLY A 45 -9.933 10.680 1.151 1.00 0.00 O ATOM 0 H GLY A 45 -7.578 10.395 1.422 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -7.843 11.423 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -8.277 9.783 -1.385 1.00 0.00 H new ATOM 618 N PRO A 46 -10.598 11.002 -1.019 1.00 0.00 N ATOM 619 CA PRO A 46 -11.989 11.251 -0.683 1.00 0.00 C ATOM 620 C PRO A 46 -12.706 9.950 -0.315 1.00 0.00 C ATOM 621 O PRO A 46 -12.244 8.864 -0.659 1.00 0.00 O ATOM 622 CB PRO A 46 -12.576 11.925 -1.913 1.00 0.00 C ATOM 623 CG PRO A 46 -11.624 11.610 -3.055 1.00 0.00 C ATOM 624 CD PRO A 46 -10.335 11.074 -2.454 1.00 0.00 C ATOM 0 HA PRO A 46 -12.102 11.886 0.196 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -13.577 11.549 -2.124 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -12.665 13.001 -1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -12.066 10.875 -3.728 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -11.427 12.505 -3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -10.086 10.094 -2.861 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -9.493 11.732 -2.670 1.00 0.00 H new ATOM 632 N SER A 47 -13.824 10.104 0.380 1.00 0.00 N ATOM 633 CA SER A 47 -14.609 8.956 0.798 1.00 0.00 C ATOM 634 C SER A 47 -16.069 9.140 0.381 1.00 0.00 C ATOM 635 O SER A 47 -16.618 8.317 -0.351 1.00 0.00 O ATOM 636 CB SER A 47 -14.512 8.744 2.310 1.00 0.00 C ATOM 637 OG SER A 47 -14.165 7.401 2.640 1.00 0.00 O ATOM 0 H SER A 47 -14.204 11.007 0.664 1.00 0.00 H new ATOM 0 HA SER A 47 -14.207 8.070 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.767 9.423 2.724 1.00 0.00 H new ATOM 0 HB3 SER A 47 -15.466 8.996 2.773 1.00 0.00 H new ATOM 0 HG SER A 47 -14.111 7.307 3.614 1.00 0.00 H new ATOM 643 N SER A 48 -16.657 10.224 0.864 1.00 0.00 N ATOM 644 CA SER A 48 -18.043 10.527 0.551 1.00 0.00 C ATOM 645 C SER A 48 -18.160 11.005 -0.898 1.00 0.00 C ATOM 646 O SER A 48 -17.470 11.940 -1.304 1.00 0.00 O ATOM 647 CB SER A 48 -18.606 11.582 1.505 1.00 0.00 C ATOM 648 OG SER A 48 -19.900 11.230 1.987 1.00 0.00 O ATOM 0 H SER A 48 -16.199 10.904 1.470 1.00 0.00 H new ATOM 0 HA SER A 48 -18.628 9.616 0.675 1.00 0.00 H new ATOM 0 HB2 SER A 48 -17.927 11.707 2.348 1.00 0.00 H new ATOM 0 HB3 SER A 48 -18.659 12.543 0.993 1.00 0.00 H new ATOM 0 HG SER A 48 -20.224 11.928 2.594 1.00 0.00 H new ATOM 654 N GLY A 49 -19.037 10.343 -1.638 1.00 0.00 N ATOM 655 CA GLY A 49 -19.252 10.689 -3.032 1.00 0.00 C ATOM 656 C GLY A 49 -20.581 11.425 -3.216 1.00 0.00 C ATOM 657 O GLY A 49 -21.317 11.158 -4.165 1.00 0.00 O ATOM 0 H GLY A 49 -19.607 9.569 -1.298 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -18.433 11.316 -3.385 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -19.246 9.784 -3.640 1.00 0.00 H new TER 661 GLY A 49