USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.356 USER MOD Single : A 36 SER OG : rot 0:sc= 0.74 USER MOD Single : A 44 LYS NZ :NH3+ -156:sc= 1.21 (180deg=0.993) USER MOD Single : A 47 LYS NZ :NH3+ -150:sc= 1.28 (180deg=0.933) USER MOD Single : A 52 LYS NZ :NH3+ -141:sc= 0.655! (180deg=-1.91!) USER MOD Single : A 63 LYS NZ :NH3+ -124:sc= 2.04 (180deg=-2.35) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0.969 K(o=0.97,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 6.459 -2.903 3.941 1.00 0.00 N ATOM 2 CA LYS A 32 7.552 -3.363 3.091 1.00 0.00 C ATOM 3 C LYS A 32 7.020 -3.766 1.706 1.00 0.00 C ATOM 4 O LYS A 32 7.290 -4.852 1.202 1.00 0.00 O ATOM 5 CB LYS A 32 8.315 -4.478 3.832 1.00 0.00 C ATOM 6 CG LYS A 32 9.797 -4.631 3.451 1.00 0.00 C ATOM 7 CD LYS A 32 9.999 -5.106 2.003 1.00 0.00 C ATOM 8 CE LYS A 32 11.441 -5.529 1.701 1.00 0.00 C ATOM 9 NZ LYS A 32 11.742 -6.855 2.280 1.00 0.00 N ATOM 0 HA LYS A 32 8.267 -2.564 2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.251 -4.288 4.903 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.810 -5.426 3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.302 -3.675 3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.270 -5.341 4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.332 -5.946 1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.712 -4.305 1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.596 -5.557 0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.132 -4.788 2.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.725 -7.115 2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.616 -6.820 3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.097 -7.564 1.877 1.00 0.00 H new ATOM 19 N SER A 33 6.226 -2.885 1.098 1.00 0.00 N ATOM 20 CA SER A 33 5.463 -3.176 -0.108 1.00 0.00 C ATOM 21 C SER A 33 6.033 -2.535 -1.376 1.00 0.00 C ATOM 22 O SER A 33 6.613 -3.212 -2.224 1.00 0.00 O ATOM 23 CB SER A 33 3.995 -2.808 0.196 1.00 0.00 C ATOM 24 OG SER A 33 3.699 -1.422 0.104 1.00 0.00 O ATOM 0 H SER A 33 6.095 -1.933 1.439 1.00 0.00 H new ATOM 0 HA SER A 33 5.531 -4.236 -0.351 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.348 -3.350 -0.494 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.749 -3.152 1.201 1.00 0.00 H new ATOM 0 HG SER A 33 2.752 -1.275 0.309 1.00 0.00 H new ATOM 29 N CYS A 34 5.818 -1.232 -1.501 1.00 0.00 N ATOM 30 CA CYS A 34 5.797 -0.468 -2.753 1.00 0.00 C ATOM 31 C CYS A 34 5.220 0.916 -2.470 1.00 0.00 C ATOM 32 O CYS A 34 5.728 1.924 -2.953 1.00 0.00 O ATOM 33 CB CYS A 34 4.989 -1.204 -3.845 1.00 0.00 C ATOM 34 SG CYS A 34 3.361 -1.756 -3.240 1.00 0.00 S ATOM 0 H CYS A 34 5.643 -0.641 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 34 6.813 -0.365 -3.134 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.852 -0.543 -4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.556 -2.066 -4.196 1.00 0.00 H new ATOM 38 N CYS A 35 4.181 0.923 -1.639 1.00 0.00 N ATOM 39 CA CYS A 35 3.650 2.079 -0.948 1.00 0.00 C ATOM 40 C CYS A 35 4.056 2.012 0.540 1.00 0.00 C ATOM 41 O CYS A 35 5.019 1.348 0.920 1.00 0.00 O ATOM 42 CB CYS A 35 2.131 1.952 -1.022 1.00 0.00 C ATOM 43 SG CYS A 35 1.267 1.730 -2.589 1.00 0.00 S ATOM 0 H CYS A 35 3.663 0.071 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 35 4.017 3.007 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.855 1.109 -0.388 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.718 2.848 -0.559 1.00 0.00 H new ATOM 47 N SER A 36 3.222 2.575 1.422 1.00 0.00 N ATOM 48 CA SER A 36 3.099 2.107 2.808 1.00 0.00 C ATOM 49 C SER A 36 1.648 2.045 3.338 1.00 0.00 C ATOM 50 O SER A 36 1.448 1.774 4.515 1.00 0.00 O ATOM 51 CB SER A 36 4.029 2.923 3.715 1.00 0.00 C ATOM 52 OG SER A 36 5.372 2.730 3.302 1.00 0.00 O ATOM 0 H SER A 36 2.616 3.364 1.197 1.00 0.00 H new ATOM 0 HA SER A 36 3.418 1.065 2.821 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.769 3.980 3.665 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.907 2.614 4.753 1.00 0.00 H new ATOM 0 HG SER A 36 5.394 2.121 2.535 1.00 0.00 H new ATOM 57 N CYS A 37 0.621 2.217 2.486 1.00 0.00 N ATOM 58 CA CYS A 37 -0.803 2.119 2.876 1.00 0.00 C ATOM 59 C CYS A 37 -1.333 0.678 2.983 1.00 0.00 C ATOM 60 O CYS A 37 -2.541 0.458 3.115 1.00 0.00 O ATOM 61 CB CYS A 37 -1.726 2.969 1.971 1.00 0.00 C ATOM 62 SG CYS A 37 -1.215 3.220 0.245 1.00 0.00 S ATOM 0 H CYS A 37 0.754 2.430 1.497 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.831 2.534 3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.712 2.503 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.839 3.949 2.434 1.00 0.00 H new ATOM 66 N CYS A 38 -0.450 -0.303 2.872 1.00 0.00 N ATOM 67 CA CYS A 38 -0.756 -1.681 2.575 1.00 0.00 C ATOM 68 C CYS A 38 0.544 -2.462 2.797 1.00 0.00 C ATOM 69 O CYS A 38 1.623 -1.887 2.629 1.00 0.00 O ATOM 70 CB CYS A 38 -1.344 -1.733 1.176 1.00 0.00 C ATOM 71 SG CYS A 38 -0.415 -0.831 -0.081 1.00 0.00 S ATOM 0 H CYS A 38 0.550 -0.143 2.994 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.510 -2.142 3.214 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.421 -2.776 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.358 -1.336 1.210 1.00 0.00 H new ATOM 75 N PRO A 39 0.442 -3.711 3.271 1.00 0.00 N ATOM 76 CA PRO A 39 1.414 -4.308 4.178 1.00 0.00 C ATOM 77 C PRO A 39 2.783 -4.499 3.523 1.00 0.00 C ATOM 78 O PRO A 39 3.810 -4.056 4.030 1.00 0.00 O ATOM 79 CB PRO A 39 0.782 -5.649 4.596 1.00 0.00 C ATOM 80 CG PRO A 39 -0.223 -5.987 3.489 1.00 0.00 C ATOM 81 CD PRO A 39 -0.674 -4.609 3.020 1.00 0.00 C ATOM 0 HA PRO A 39 1.614 -3.664 5.034 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.539 -6.428 4.691 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.287 -5.566 5.564 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.238 -6.559 2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.056 -6.580 3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.932 -4.623 1.961 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.564 -4.285 3.561 1.00 0.00 H new ATOM 86 N ALA A 40 2.750 -5.221 2.407 1.00 0.00 N ATOM 87 CA ALA A 40 3.858 -5.855 1.704 1.00 0.00 C ATOM 88 C ALA A 40 3.313 -6.952 0.793 1.00 0.00 C ATOM 89 O ALA A 40 3.692 -7.059 -0.370 1.00 0.00 O ATOM 90 CB ALA A 40 4.894 -6.415 2.665 1.00 0.00 C ATOM 0 H ALA A 40 1.865 -5.392 1.929 1.00 0.00 H new ATOM 0 HA ALA A 40 4.363 -5.099 1.103 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.702 -6.879 2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.296 -5.608 3.277 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.428 -7.161 3.309 1.00 0.00 H new ATOM 96 N GLU A 41 2.345 -7.709 1.319 1.00 0.00 N ATOM 97 CA GLU A 41 1.814 -8.900 0.699 1.00 0.00 C ATOM 98 C GLU A 41 0.503 -8.597 -0.023 1.00 0.00 C ATOM 99 O GLU A 41 -0.174 -9.534 -0.442 1.00 0.00 O ATOM 100 CB GLU A 41 1.605 -9.968 1.788 1.00 0.00 C ATOM 101 CG GLU A 41 2.804 -10.128 2.743 1.00 0.00 C ATOM 102 CD GLU A 41 4.124 -10.371 2.021 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.186 -11.373 1.278 1.00 0.00 O ATOM 104 OE2 GLU A 41 5.042 -9.552 2.238 1.00 0.00 O ATOM 0 H GLU A 41 1.905 -7.493 2.214 1.00 0.00 H new ATOM 0 HA GLU A 41 2.518 -9.270 -0.047 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.721 -9.711 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.404 -10.926 1.309 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.893 -9.231 3.356 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.611 -10.959 3.421 1.00 0.00 H new ATOM 109 N CYS A 42 0.077 -7.322 -0.144 1.00 0.00 N ATOM 110 CA CYS A 42 -1.189 -7.061 -0.804 1.00 0.00 C ATOM 111 C CYS A 42 -1.270 -7.561 -2.256 1.00 0.00 C ATOM 112 O CYS A 42 -1.007 -6.853 -3.232 1.00 0.00 O ATOM 113 CB CYS A 42 -1.591 -5.606 -0.739 1.00 0.00 C ATOM 114 SG CYS A 42 -0.226 -4.596 -1.229 1.00 0.00 S ATOM 0 H CYS A 42 0.576 -6.499 0.195 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.902 -7.651 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.445 -5.424 -1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.903 -5.349 0.273 1.00 0.00 H new ATOM 118 N GLU A 43 -1.874 -8.730 -2.369 1.00 0.00 N ATOM 119 CA GLU A 43 -2.305 -9.443 -3.570 1.00 0.00 C ATOM 120 C GLU A 43 -2.909 -8.520 -4.628 1.00 0.00 C ATOM 121 O GLU A 43 -2.986 -8.874 -5.806 1.00 0.00 O ATOM 122 CB GLU A 43 -3.410 -10.473 -3.258 1.00 0.00 C ATOM 123 CG GLU A 43 -3.416 -11.172 -1.893 1.00 0.00 C ATOM 124 CD GLU A 43 -4.782 -11.794 -1.638 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.720 -10.986 -1.439 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.880 -13.035 -1.701 1.00 0.00 O ATOM 0 H GLU A 43 -2.102 -9.266 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.395 -9.915 -3.940 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.370 -9.970 -3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.362 -11.248 -4.023 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.645 -11.942 -1.865 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.180 -10.456 -1.106 1.00 0.00 H new ATOM 131 N LYS A 44 -3.465 -7.402 -4.160 1.00 0.00 N ATOM 132 CA LYS A 44 -4.130 -6.409 -4.952 1.00 0.00 C ATOM 133 C LYS A 44 -3.077 -5.526 -5.625 1.00 0.00 C ATOM 134 O LYS A 44 -3.083 -5.396 -6.849 1.00 0.00 O ATOM 135 CB LYS A 44 -5.113 -5.643 -4.049 1.00 0.00 C ATOM 136 CG LYS A 44 -6.119 -6.522 -3.280 1.00 0.00 C ATOM 137 CD LYS A 44 -5.533 -7.112 -1.983 1.00 0.00 C ATOM 138 CE LYS A 44 -6.606 -7.567 -0.984 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.237 -8.846 -1.372 1.00 0.00 N ATOM 0 H LYS A 44 -3.454 -7.168 -3.167 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.720 -6.848 -5.756 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.540 -5.059 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.669 -4.935 -4.663 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.000 -5.929 -3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.450 -7.335 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.896 -7.961 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.897 -6.366 -1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.157 -7.673 0.003 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.373 -6.797 -0.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.181 -8.912 -0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.325 -8.889 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.649 -9.638 -1.041 1.00 0.00 H new ATOM 149 N CYS A 45 -2.103 -5.004 -4.864 1.00 0.00 N ATOM 150 CA CYS A 45 -1.018 -4.251 -5.512 1.00 0.00 C ATOM 151 C CYS A 45 -0.167 -5.194 -6.350 1.00 0.00 C ATOM 152 O CYS A 45 0.329 -4.768 -7.393 1.00 0.00 O ATOM 153 CB CYS A 45 -0.124 -3.486 -4.530 1.00 0.00 C ATOM 154 SG CYS A 45 -0.630 -1.779 -4.114 1.00 0.00 S ATOM 0 H CYS A 45 -2.042 -5.082 -3.849 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.498 -3.501 -6.141 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.068 -4.059 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.883 -3.450 -4.945 1.00 0.00 H new ATOM 158 N ALA A 46 -0.060 -6.463 -5.935 1.00 0.00 N ATOM 159 CA ALA A 46 0.707 -7.461 -6.676 1.00 0.00 C ATOM 160 C ALA A 46 0.230 -7.635 -8.129 1.00 0.00 C ATOM 161 O ALA A 46 0.947 -8.208 -8.945 1.00 0.00 O ATOM 162 CB ALA A 46 0.672 -8.791 -5.921 1.00 0.00 C ATOM 0 H ALA A 46 -0.499 -6.819 -5.086 1.00 0.00 H new ATOM 0 HA ALA A 46 1.734 -7.103 -6.744 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.244 -9.537 -6.472 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.108 -8.659 -4.931 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.361 -9.126 -5.821 1.00 0.00 H new ATOM 168 N LYS A 47 -0.980 -7.160 -8.456 1.00 0.00 N ATOM 169 CA LYS A 47 -1.471 -7.101 -9.826 1.00 0.00 C ATOM 170 C LYS A 47 -0.910 -5.872 -10.551 1.00 0.00 C ATOM 171 O LYS A 47 -0.222 -6.007 -11.560 1.00 0.00 O ATOM 172 CB LYS A 47 -3.004 -7.115 -9.829 1.00 0.00 C ATOM 173 CG LYS A 47 -3.495 -8.206 -8.875 1.00 0.00 C ATOM 174 CD LYS A 47 -4.894 -8.716 -9.226 1.00 0.00 C ATOM 175 CE LYS A 47 -5.522 -9.478 -8.048 1.00 0.00 C ATOM 176 NZ LYS A 47 -4.562 -10.392 -7.389 1.00 0.00 N ATOM 0 H LYS A 47 -1.644 -6.805 -7.768 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.124 -7.979 -10.370 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.390 -6.143 -9.520 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.377 -7.300 -10.836 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.794 -9.041 -8.893 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.500 -7.816 -7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.532 -7.876 -9.500 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.837 -9.370 -10.096 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.899 -8.763 -7.317 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.378 -10.051 -8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.074 -11.205 -6.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -3.868 -10.728 -8.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.069 -9.886 -6.626 1.00 0.00 H new ATOM 186 N ASP A 48 -1.239 -4.682 -10.035 1.00 0.00 N ATOM 187 CA ASP A 48 -0.920 -3.402 -10.661 1.00 0.00 C ATOM 188 C ASP A 48 -1.048 -2.205 -9.678 1.00 0.00 C ATOM 189 O ASP A 48 -1.728 -1.212 -9.960 1.00 0.00 O ATOM 190 CB ASP A 48 -1.802 -3.298 -11.921 1.00 0.00 C ATOM 191 CG ASP A 48 -1.600 -2.018 -12.702 1.00 0.00 C ATOM 192 OD1 ASP A 48 -0.522 -1.404 -12.586 1.00 0.00 O ATOM 193 OD2 ASP A 48 -2.601 -1.539 -13.276 1.00 0.00 O ATOM 0 H ASP A 48 -1.744 -4.584 -9.154 1.00 0.00 H new ATOM 0 HA ASP A 48 0.129 -3.355 -10.954 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.592 -4.147 -12.572 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.849 -3.373 -11.628 1.00 0.00 H new ATOM 197 N CYS A 49 -0.396 -2.300 -8.506 1.00 0.00 N ATOM 198 CA CYS A 49 -0.265 -1.218 -7.505 1.00 0.00 C ATOM 199 C CYS A 49 -1.574 -0.425 -7.280 1.00 0.00 C ATOM 200 O CYS A 49 -1.620 0.797 -7.384 1.00 0.00 O ATOM 201 CB CYS A 49 1.019 -0.406 -7.792 1.00 0.00 C ATOM 202 SG CYS A 49 1.865 0.401 -6.365 1.00 0.00 S ATOM 0 H CYS A 49 0.071 -3.159 -8.217 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.121 -1.643 -6.512 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.736 -1.072 -8.273 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.770 0.370 -8.516 1.00 0.00 H new ATOM 206 N VAL A 50 -2.644 -1.152 -6.930 1.00 0.00 N ATOM 207 CA VAL A 50 -4.069 -0.777 -6.852 1.00 0.00 C ATOM 208 C VAL A 50 -4.440 0.619 -6.363 1.00 0.00 C ATOM 209 O VAL A 50 -5.534 1.103 -6.645 1.00 0.00 O ATOM 210 CB VAL A 50 -4.860 -1.830 -6.033 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.110 -3.009 -6.976 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.206 -2.196 -4.719 1.00 0.00 C ATOM 0 H VAL A 50 -2.521 -2.129 -6.664 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.350 -0.754 -7.905 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.813 -1.422 -5.696 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.666 -3.784 -6.449 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.686 -2.670 -7.837 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.156 -3.413 -7.314 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.816 -2.937 -4.203 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.216 -2.610 -4.908 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.114 -1.305 -4.098 1.00 0.00 H new ATOM 222 N CYS A 51 -3.556 1.251 -5.612 1.00 0.00 N ATOM 223 CA CYS A 51 -3.778 2.573 -5.033 1.00 0.00 C ATOM 224 C CYS A 51 -3.427 3.680 -6.024 1.00 0.00 C ATOM 225 O CYS A 51 -3.961 4.780 -5.948 1.00 0.00 O ATOM 226 CB CYS A 51 -2.950 2.712 -3.755 1.00 0.00 C ATOM 227 SG CYS A 51 -2.631 1.108 -2.978 1.00 0.00 S ATOM 0 H CYS A 51 -2.645 0.856 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.836 2.675 -4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -2.002 3.197 -3.988 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.475 3.358 -3.051 1.00 0.00 H new ATOM 231 N LYS A 52 -2.466 3.389 -6.896 1.00 0.00 N ATOM 232 CA LYS A 52 -1.874 4.285 -7.884 1.00 0.00 C ATOM 233 C LYS A 52 -1.612 5.718 -7.391 1.00 0.00 C ATOM 234 O LYS A 52 -1.718 6.674 -8.153 1.00 0.00 O ATOM 235 CB LYS A 52 -2.687 4.231 -9.182 1.00 0.00 C ATOM 236 CG LYS A 52 -2.764 2.793 -9.708 1.00 0.00 C ATOM 237 CD LYS A 52 -3.441 2.807 -11.082 1.00 0.00 C ATOM 238 CE LYS A 52 -3.671 1.398 -11.636 1.00 0.00 C ATOM 239 NZ LYS A 52 -2.415 0.641 -11.803 1.00 0.00 N ATOM 0 H LYS A 52 -2.052 2.457 -6.933 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.868 3.914 -8.082 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.692 4.614 -9.005 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.228 4.875 -9.932 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.765 2.365 -9.784 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.327 2.167 -9.016 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.397 3.325 -11.007 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.825 3.373 -11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.334 0.852 -10.965 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.179 1.468 -12.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.460 0.084 -12.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.615 1.303 -11.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.284 0.002 -10.993 1.00 0.00 H new ATOM 249 N GLY A 53 -1.186 5.851 -6.131 1.00 0.00 N ATOM 250 CA GLY A 53 -0.797 7.133 -5.554 1.00 0.00 C ATOM 251 C GLY A 53 0.518 7.655 -6.143 1.00 0.00 C ATOM 252 O GLY A 53 0.528 8.593 -6.934 1.00 0.00 O ATOM 0 H GLY A 53 -1.102 5.067 -5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.587 7.863 -5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.693 7.028 -4.474 1.00 0.00 H new ATOM 256 N GLY A 54 1.653 7.083 -5.723 1.00 0.00 N ATOM 257 CA GLY A 54 2.980 7.319 -6.300 1.00 0.00 C ATOM 258 C GLY A 54 3.634 8.629 -5.845 1.00 0.00 C ATOM 259 O GLY A 54 4.821 8.663 -5.534 1.00 0.00 O ATOM 0 H GLY A 54 1.672 6.422 -4.947 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.633 6.488 -6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.897 7.325 -7.387 1.00 0.00 H new ATOM 263 N GLU A 55 2.843 9.698 -5.821 1.00 0.00 N ATOM 264 CA GLU A 55 3.275 11.074 -5.591 1.00 0.00 C ATOM 265 C GLU A 55 3.188 11.447 -4.106 1.00 0.00 C ATOM 266 O GLU A 55 4.172 11.880 -3.513 1.00 0.00 O ATOM 267 CB GLU A 55 2.430 12.020 -6.458 1.00 0.00 C ATOM 268 CG GLU A 55 2.591 11.721 -7.959 1.00 0.00 C ATOM 269 CD GLU A 55 1.882 12.737 -8.848 1.00 0.00 C ATOM 270 OE1 GLU A 55 0.869 13.300 -8.381 1.00 0.00 O ATOM 271 OE2 GLU A 55 2.372 12.927 -9.981 1.00 0.00 O ATOM 0 H GLU A 55 1.836 9.625 -5.968 1.00 0.00 H new ATOM 0 HA GLU A 55 4.322 11.171 -5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.380 11.927 -6.180 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.722 13.051 -6.260 1.00 0.00 H new ATOM 0 HG2 GLU A 55 3.652 11.705 -8.209 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.199 10.726 -8.170 1.00 0.00 H new ATOM 276 N ALA A 56 2.010 11.263 -3.497 1.00 0.00 N ATOM 277 CA ALA A 56 1.817 11.459 -2.061 1.00 0.00 C ATOM 278 C ALA A 56 2.767 10.557 -1.257 1.00 0.00 C ATOM 279 O ALA A 56 3.553 11.044 -0.452 1.00 0.00 O ATOM 280 CB ALA A 56 0.348 11.207 -1.706 1.00 0.00 C ATOM 0 H ALA A 56 1.165 10.974 -3.990 1.00 0.00 H new ATOM 0 HA ALA A 56 2.060 12.488 -1.797 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.202 11.353 -0.636 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -0.284 11.904 -2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.079 10.185 -1.973 1.00 0.00 H new ATOM 286 N ALA A 57 2.690 9.245 -1.514 1.00 0.00 N ATOM 287 CA ALA A 57 3.702 8.218 -1.257 1.00 0.00 C ATOM 288 C ALA A 57 3.832 7.805 0.216 1.00 0.00 C ATOM 289 O ALA A 57 3.759 6.620 0.547 1.00 0.00 O ATOM 290 CB ALA A 57 5.035 8.645 -1.881 1.00 0.00 C ATOM 0 H ALA A 57 1.853 8.846 -1.940 1.00 0.00 H new ATOM 0 HA ALA A 57 3.363 7.303 -1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.788 7.880 -1.689 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.910 8.770 -2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 57 5.357 9.589 -1.441 1.00 0.00 H new ATOM 296 N GLU A 58 3.976 8.790 1.096 1.00 0.00 N ATOM 297 CA GLU A 58 4.390 8.624 2.488 1.00 0.00 C ATOM 298 C GLU A 58 3.231 8.174 3.387 1.00 0.00 C ATOM 299 O GLU A 58 2.837 8.828 4.351 1.00 0.00 O ATOM 300 CB GLU A 58 5.024 9.925 2.985 1.00 0.00 C ATOM 301 CG GLU A 58 6.132 10.471 2.063 1.00 0.00 C ATOM 302 CD GLU A 58 7.234 9.464 1.756 1.00 0.00 C ATOM 303 OE1 GLU A 58 7.076 8.737 0.751 1.00 0.00 O ATOM 304 OE2 GLU A 58 8.218 9.453 2.525 1.00 0.00 O ATOM 0 H GLU A 58 3.801 9.765 0.851 1.00 0.00 H new ATOM 0 HA GLU A 58 5.132 7.827 2.537 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.246 10.681 3.088 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.441 9.759 3.978 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.682 10.799 1.126 1.00 0.00 H new ATOM 0 HG3 GLU A 58 6.577 11.351 2.528 1.00 0.00 H new ATOM 309 N ALA A 59 2.681 7.009 3.068 1.00 0.00 N ATOM 310 CA ALA A 59 1.475 6.452 3.669 1.00 0.00 C ATOM 311 C ALA A 59 1.759 5.732 4.997 1.00 0.00 C ATOM 312 O ALA A 59 1.275 4.627 5.238 1.00 0.00 O ATOM 313 CB ALA A 59 0.807 5.547 2.634 1.00 0.00 C ATOM 0 H ALA A 59 3.080 6.401 2.353 1.00 0.00 H new ATOM 0 HA ALA A 59 0.792 7.258 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -0.100 5.116 3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.552 6.132 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.492 4.747 2.354 1.00 0.00 H new ATOM 319 N GLU A 60 2.513 6.398 5.874 1.00 0.00 N ATOM 320 CA GLU A 60 2.926 5.934 7.201 1.00 0.00 C ATOM 321 C GLU A 60 1.806 5.286 8.038 1.00 0.00 C ATOM 322 O GLU A 60 2.082 4.450 8.890 1.00 0.00 O ATOM 323 CB GLU A 60 3.527 7.113 7.979 1.00 0.00 C ATOM 324 CG GLU A 60 4.800 7.690 7.339 1.00 0.00 C ATOM 325 CD GLU A 60 5.424 8.766 8.220 1.00 0.00 C ATOM 326 OE1 GLU A 60 4.771 9.822 8.366 1.00 0.00 O ATOM 327 OE2 GLU A 60 6.525 8.502 8.746 1.00 0.00 O ATOM 0 H GLU A 60 2.873 7.329 5.665 1.00 0.00 H new ATOM 0 HA GLU A 60 3.659 5.145 7.030 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.780 7.903 8.058 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.756 6.788 8.994 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.521 6.890 7.173 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.560 8.111 6.362 1.00 0.00 H new ATOM 332 N ALA A 61 0.546 5.682 7.821 1.00 0.00 N ATOM 333 CA ALA A 61 -0.605 5.227 8.600 1.00 0.00 C ATOM 334 C ALA A 61 -1.019 3.761 8.394 1.00 0.00 C ATOM 335 O ALA A 61 -1.903 3.291 9.105 1.00 0.00 O ATOM 336 CB ALA A 61 -1.790 6.151 8.300 1.00 0.00 C ATOM 0 H ALA A 61 0.296 6.341 7.084 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.296 5.275 9.644 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.659 5.826 8.873 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.534 7.173 8.578 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.022 6.111 7.236 1.00 0.00 H new ATOM 342 N GLU A 62 -0.415 3.050 7.438 1.00 0.00 N ATOM 343 CA GLU A 62 -0.527 1.597 7.276 1.00 0.00 C ATOM 344 C GLU A 62 -1.867 1.137 6.683 1.00 0.00 C ATOM 345 O GLU A 62 -2.211 -0.041 6.774 1.00 0.00 O ATOM 346 CB GLU A 62 -0.214 0.861 8.591 1.00 0.00 C ATOM 347 CG GLU A 62 0.973 1.474 9.345 1.00 0.00 C ATOM 348 CD GLU A 62 1.421 0.606 10.514 1.00 0.00 C ATOM 349 OE1 GLU A 62 2.274 -0.276 10.272 1.00 0.00 O ATOM 350 OE2 GLU A 62 0.888 0.825 11.623 1.00 0.00 O ATOM 0 H GLU A 62 0.183 3.482 6.734 1.00 0.00 H new ATOM 0 HA GLU A 62 0.228 1.325 6.539 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.095 0.880 9.232 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.000 -0.186 8.375 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.807 1.612 8.656 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.697 2.462 9.713 1.00 0.00 H new ATOM 355 N LYS A 63 -2.637 2.054 6.083 1.00 0.00 N ATOM 356 CA LYS A 63 -3.973 1.730 5.582 1.00 0.00 C ATOM 357 C LYS A 63 -4.487 2.637 4.460 1.00 0.00 C ATOM 358 O LYS A 63 -4.806 3.808 4.666 1.00 0.00 O ATOM 359 CB LYS A 63 -4.997 1.596 6.725 1.00 0.00 C ATOM 360 CG LYS A 63 -4.976 2.679 7.813 1.00 0.00 C ATOM 361 CD LYS A 63 -5.690 4.015 7.548 1.00 0.00 C ATOM 362 CE LYS A 63 -7.149 3.910 7.062 1.00 0.00 C ATOM 363 NZ LYS A 63 -7.256 3.916 5.586 1.00 0.00 N ATOM 0 H LYS A 63 -2.356 3.023 5.934 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.856 0.755 5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -5.994 1.577 6.285 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.843 0.630 7.206 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.409 2.248 8.715 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -3.932 2.902 8.036 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.674 4.602 8.466 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -5.118 4.570 6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -7.593 2.994 7.452 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.725 4.742 7.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -7.887 4.687 5.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.314 4.059 5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.643 3.006 5.262 1.00 0.00 H new ATOM 373 N CYS A 64 -4.707 2.042 3.289 1.00 0.00 N ATOM 374 CA CYS A 64 -5.709 2.481 2.314 1.00 0.00 C ATOM 375 C CYS A 64 -7.076 1.878 2.674 1.00 0.00 C ATOM 376 O CYS A 64 -7.678 2.235 3.691 1.00 0.00 O ATOM 377 CB CYS A 64 -5.262 2.200 0.859 1.00 0.00 C ATOM 378 SG CYS A 64 -4.429 0.620 0.662 1.00 0.00 S ATOM 0 H CYS A 64 -4.183 1.222 2.983 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.812 3.565 2.364 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -6.135 2.226 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.595 2.997 0.531 1.00 0.00 H new ATOM 382 N SER A 65 -7.559 0.957 1.844 1.00 0.00 N ATOM 383 CA SER A 65 -8.920 0.427 1.815 1.00 0.00 C ATOM 384 C SER A 65 -9.076 -0.648 0.730 1.00 0.00 C ATOM 385 O SER A 65 -9.698 -1.678 0.976 1.00 0.00 O ATOM 386 CB SER A 65 -9.927 1.568 1.611 1.00 0.00 C ATOM 387 OG SER A 65 -11.225 1.048 1.410 1.00 0.00 O ATOM 0 H SER A 65 -6.971 0.533 1.126 1.00 0.00 H new ATOM 0 HA SER A 65 -9.124 -0.048 2.775 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.922 2.226 2.480 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.633 2.172 0.753 1.00 0.00 H new ATOM 0 HG SER A 65 -11.857 1.786 1.283 1.00 0.00 H new ATOM 392 N CYS A 66 -8.462 -0.447 -0.448 1.00 0.00 N ATOM 393 CA CYS A 66 -8.542 -1.408 -1.558 1.00 0.00 C ATOM 394 C CYS A 66 -7.822 -2.696 -1.217 1.00 0.00 C ATOM 395 O CYS A 66 -8.305 -3.797 -1.461 1.00 0.00 O ATOM 396 CB CYS A 66 -8.004 -0.844 -2.886 1.00 0.00 C ATOM 397 SG CYS A 66 -6.588 0.296 -2.792 1.00 0.00 S ATOM 0 H CYS A 66 -7.901 0.379 -0.656 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.603 -1.612 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -7.720 -1.684 -3.520 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.821 -0.327 -3.389 1.00 0.00 H new ATOM 401 N CYS A 67 -6.621 -2.532 -0.678 1.00 0.00 N ATOM 402 CA CYS A 67 -5.810 -3.662 -0.304 1.00 0.00 C ATOM 403 C CYS A 67 -6.285 -4.312 0.991 1.00 0.00 C ATOM 404 O CYS A 67 -6.425 -5.526 1.085 1.00 0.00 O ATOM 405 CB CYS A 67 -4.372 -3.208 -0.179 1.00 0.00 C ATOM 406 SG CYS A 67 -3.756 -2.556 -1.708 1.00 0.00 S ATOM 0 H CYS A 67 -6.195 -1.624 -0.494 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.897 -4.422 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.297 -2.447 0.598 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.751 -4.047 0.135 1.00 0.00 H new ATOM 410 N GLN A 68 -6.469 -3.498 2.026 1.00 0.00 N ATOM 411 CA GLN A 68 -6.799 -4.027 3.342 1.00 0.00 C ATOM 412 C GLN A 68 -8.162 -4.740 3.332 1.00 0.00 C ATOM 413 O GLN A 68 -8.976 -4.582 4.242 1.00 0.00 O ATOM 414 CB GLN A 68 -6.654 -2.948 4.426 1.00 0.00 C ATOM 415 CG GLN A 68 -7.584 -1.735 4.251 1.00 0.00 C ATOM 416 CD GLN A 68 -7.901 -1.020 5.567 1.00 0.00 C ATOM 417 OE1 GLN A 68 -7.902 -1.609 6.638 1.00 0.00 O ATOM 418 NE2 GLN A 68 -8.203 0.270 5.531 1.00 0.00 N ATOM 0 H GLN A 68 -6.396 -2.482 1.979 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.075 -4.798 3.604 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.848 -3.400 5.399 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -5.621 -2.599 4.437 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -7.121 -1.027 3.563 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -8.516 -2.064 3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -8.204 0.769 4.641 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -8.434 0.764 6.393 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.442 -0.350 -4.011 1.00 0.00 CD HETATM 427 CD CD A 70 -0.807 1.299 -1.309 1.00 0.00 CD HETATM 428 CD CD A 71 -1.251 -2.400 -1.791 1.00 0.00 CD HETATM 429 CD CD A 72 -4.369 -0.139 -1.710 1.00 0.00 CD