USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=8 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+ -161:sc= 2.22 (180deg=1.33) USER MOD Single : A 33 SER OG : rot 180:sc= -0.427 USER MOD Single : A 36 SER OG : rot 12:sc= 0.83 USER MOD Single : A 44 LYS NZ :NH3+ -143:sc= 1.43 (180deg=0.351!) USER MOD Single : A 47 LYS NZ :NH3+ -169:sc= 1.15 (180deg=0.879) USER MOD Single : A 52 LYS NZ :NH3+ 163:sc= 0.977 (180deg=0.322) USER MOD Single : A 63 LYS NZ :NH3+ 172:sc= 1.6 (180deg=1.33) USER MOD Single : A 65 SER OG : rot -29:sc= 0.0989 USER MOD Single : A 68 GLN : amide:sc= 1.09 K(o=1.1,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 6.140 -3.891 4.352 1.00 0.00 N ATOM 2 CA LYS A 32 5.956 -2.596 3.738 1.00 0.00 C ATOM 3 C LYS A 32 6.605 -2.639 2.359 1.00 0.00 C ATOM 4 O LYS A 32 7.750 -2.255 2.139 1.00 0.00 O ATOM 5 CB LYS A 32 6.424 -1.555 4.775 1.00 0.00 C ATOM 6 CG LYS A 32 6.675 -0.148 4.236 1.00 0.00 C ATOM 7 CD LYS A 32 8.167 0.026 3.913 1.00 0.00 C ATOM 8 CE LYS A 32 8.439 0.880 2.663 1.00 0.00 C ATOM 9 NZ LYS A 32 7.818 0.312 1.446 1.00 0.00 N ATOM 0 HA LYS A 32 4.933 -2.298 3.508 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.675 -1.493 5.564 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.343 -1.917 5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.077 0.020 3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.363 0.594 4.971 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.663 0.484 4.769 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.616 -0.958 3.774 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.058 1.888 2.825 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.515 0.966 2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.275 0.714 0.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.937 -0.721 1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.804 0.543 1.433 1.00 0.00 H new ATOM 19 N SER A 33 5.835 -3.155 1.399 1.00 0.00 N ATOM 20 CA SER A 33 6.352 -3.555 0.100 1.00 0.00 C ATOM 21 C SER A 33 6.732 -2.331 -0.761 1.00 0.00 C ATOM 22 O SER A 33 7.758 -1.675 -0.574 1.00 0.00 O ATOM 23 CB SER A 33 5.348 -4.502 -0.574 1.00 0.00 C ATOM 24 OG SER A 33 5.527 -4.615 -1.970 1.00 0.00 O ATOM 0 H SER A 33 4.832 -3.306 1.507 1.00 0.00 H new ATOM 0 HA SER A 33 7.284 -4.106 0.226 1.00 0.00 H new ATOM 0 HB2 SER A 33 5.435 -5.491 -0.124 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.337 -4.148 -0.373 1.00 0.00 H new ATOM 0 HG SER A 33 4.859 -5.232 -2.337 1.00 0.00 H new ATOM 29 N CYS A 34 5.814 -1.983 -1.656 1.00 0.00 N ATOM 30 CA CYS A 34 5.896 -0.975 -2.724 1.00 0.00 C ATOM 31 C CYS A 34 5.306 0.374 -2.312 1.00 0.00 C ATOM 32 O CYS A 34 5.213 1.295 -3.115 1.00 0.00 O ATOM 33 CB CYS A 34 5.180 -1.532 -3.969 1.00 0.00 C ATOM 34 SG CYS A 34 3.516 -2.155 -3.567 1.00 0.00 S ATOM 0 H CYS A 34 4.902 -2.440 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 34 6.947 -0.784 -2.941 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.103 -0.750 -4.725 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.775 -2.336 -4.402 1.00 0.00 H new ATOM 38 N CYS A 35 4.910 0.454 -1.047 1.00 0.00 N ATOM 39 CA CYS A 35 3.950 1.390 -0.493 1.00 0.00 C ATOM 40 C CYS A 35 4.242 1.530 1.006 1.00 0.00 C ATOM 41 O CYS A 35 5.295 1.083 1.472 1.00 0.00 O ATOM 42 CB CYS A 35 2.587 0.719 -0.711 1.00 0.00 C ATOM 43 SG CYS A 35 1.676 1.240 -2.177 1.00 0.00 S ATOM 0 H CYS A 35 5.279 -0.178 -0.336 1.00 0.00 H new ATOM 0 HA CYS A 35 3.986 2.381 -0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.739 -0.359 -0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.966 0.909 0.165 1.00 0.00 H new ATOM 47 N SER A 36 3.292 2.047 1.789 1.00 0.00 N ATOM 48 CA SER A 36 3.182 1.759 3.229 1.00 0.00 C ATOM 49 C SER A 36 1.729 1.632 3.743 1.00 0.00 C ATOM 50 O SER A 36 1.516 1.512 4.945 1.00 0.00 O ATOM 51 CB SER A 36 3.993 2.788 4.035 1.00 0.00 C ATOM 52 OG SER A 36 5.371 2.650 3.734 1.00 0.00 O ATOM 0 H SER A 36 2.571 2.681 1.444 1.00 0.00 H new ATOM 0 HA SER A 36 3.610 0.768 3.383 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.658 3.797 3.796 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.827 2.641 5.102 1.00 0.00 H new ATOM 0 HG SER A 36 5.478 2.072 2.950 1.00 0.00 H new ATOM 57 N CYS A 37 0.726 1.618 2.852 1.00 0.00 N ATOM 58 CA CYS A 37 -0.710 1.658 3.198 1.00 0.00 C ATOM 59 C CYS A 37 -1.381 0.272 3.244 1.00 0.00 C ATOM 60 O CYS A 37 -2.616 0.164 3.285 1.00 0.00 O ATOM 61 CB CYS A 37 -1.483 2.585 2.235 1.00 0.00 C ATOM 62 SG CYS A 37 -0.786 2.858 0.586 1.00 0.00 S ATOM 0 H CYS A 37 0.891 1.578 1.846 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.754 2.057 4.211 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.487 2.178 2.111 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.590 3.556 2.718 1.00 0.00 H new ATOM 66 N CYS A 38 -0.563 -0.773 3.171 1.00 0.00 N ATOM 67 CA CYS A 38 -0.853 -2.133 2.772 1.00 0.00 C ATOM 68 C CYS A 38 0.431 -2.923 3.092 1.00 0.00 C ATOM 69 O CYS A 38 1.486 -2.298 3.224 1.00 0.00 O ATOM 70 CB CYS A 38 -1.308 -2.110 1.320 1.00 0.00 C ATOM 71 SG CYS A 38 -0.259 -1.230 0.145 1.00 0.00 S ATOM 0 H CYS A 38 0.421 -0.669 3.417 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.671 -2.626 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.406 -3.141 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.303 -1.666 1.284 1.00 0.00 H new ATOM 75 N PRO A 39 0.347 -4.238 3.344 1.00 0.00 N ATOM 76 CA PRO A 39 1.247 -4.909 4.275 1.00 0.00 C ATOM 77 C PRO A 39 2.684 -5.059 3.791 1.00 0.00 C ATOM 78 O PRO A 39 3.615 -4.829 4.554 1.00 0.00 O ATOM 79 CB PRO A 39 0.621 -6.287 4.511 1.00 0.00 C ATOM 80 CG PRO A 39 -0.296 -6.527 3.316 1.00 0.00 C ATOM 81 CD PRO A 39 -0.738 -5.117 2.945 1.00 0.00 C ATOM 0 HA PRO A 39 1.340 -4.304 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.387 -7.060 4.580 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.061 -6.309 5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.228 -7.016 2.495 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.143 -7.162 3.577 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.931 -5.038 1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.663 -4.851 3.456 1.00 0.00 H new ATOM 86 N ALA A 40 2.823 -5.557 2.563 1.00 0.00 N ATOM 87 CA ALA A 40 3.970 -6.255 1.988 1.00 0.00 C ATOM 88 C ALA A 40 3.440 -7.138 0.834 1.00 0.00 C ATOM 89 O ALA A 40 3.881 -7.031 -0.307 1.00 0.00 O ATOM 90 CB ALA A 40 4.681 -7.124 3.029 1.00 0.00 C ATOM 0 H ALA A 40 2.066 -5.474 1.884 1.00 0.00 H new ATOM 0 HA ALA A 40 4.699 -5.529 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.529 -7.628 2.565 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.035 -6.496 3.846 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.986 -7.868 3.418 1.00 0.00 H new ATOM 96 N GLU A 41 2.416 -7.956 1.110 1.00 0.00 N ATOM 97 CA GLU A 41 2.030 -9.063 0.249 1.00 0.00 C ATOM 98 C GLU A 41 0.802 -8.760 -0.617 1.00 0.00 C ATOM 99 O GLU A 41 0.416 -9.615 -1.410 1.00 0.00 O ATOM 100 CB GLU A 41 1.761 -10.298 1.127 1.00 0.00 C ATOM 101 CG GLU A 41 2.923 -10.647 2.074 1.00 0.00 C ATOM 102 CD GLU A 41 4.241 -10.862 1.342 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.396 -11.962 0.770 1.00 0.00 O ATOM 104 OE2 GLU A 41 5.061 -9.922 1.372 1.00 0.00 O ATOM 0 H GLU A 41 1.834 -7.861 1.943 1.00 0.00 H new ATOM 0 HA GLU A 41 2.853 -9.244 -0.443 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.862 -10.124 1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.559 -11.154 0.483 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.045 -9.845 2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.672 -11.549 2.632 1.00 0.00 H new ATOM 109 N CYS A 42 0.144 -7.599 -0.444 1.00 0.00 N ATOM 110 CA CYS A 42 -1.155 -7.338 -1.055 1.00 0.00 C ATOM 111 C CYS A 42 -1.328 -7.760 -2.529 1.00 0.00 C ATOM 112 O CYS A 42 -0.991 -7.042 -3.482 1.00 0.00 O ATOM 113 CB CYS A 42 -1.511 -5.870 -0.903 1.00 0.00 C ATOM 114 SG CYS A 42 -0.078 -4.912 -1.325 1.00 0.00 S ATOM 0 H CYS A 42 0.501 -6.827 0.119 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.839 -7.985 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.347 -5.611 -1.553 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.824 -5.658 0.119 1.00 0.00 H new ATOM 118 N GLU A 43 -2.096 -8.828 -2.701 1.00 0.00 N ATOM 119 CA GLU A 43 -2.500 -9.450 -3.959 1.00 0.00 C ATOM 120 C GLU A 43 -3.116 -8.448 -4.933 1.00 0.00 C ATOM 121 O GLU A 43 -3.252 -8.696 -6.136 1.00 0.00 O ATOM 122 CB GLU A 43 -3.514 -10.569 -3.710 1.00 0.00 C ATOM 123 CG GLU A 43 -3.519 -11.101 -2.276 1.00 0.00 C ATOM 124 CD GLU A 43 -4.450 -10.307 -1.364 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.644 -10.647 -1.254 1.00 0.00 O ATOM 126 OE2 GLU A 43 -4.013 -9.253 -0.848 1.00 0.00 O ATOM 0 H GLU A 43 -2.485 -9.324 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.591 -9.854 -4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.511 -10.202 -3.953 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.303 -11.394 -4.391 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.825 -12.147 -2.281 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.506 -11.067 -1.875 1.00 0.00 H new ATOM 131 N LYS A 44 -3.594 -7.338 -4.378 1.00 0.00 N ATOM 132 CA LYS A 44 -4.200 -6.268 -5.114 1.00 0.00 C ATOM 133 C LYS A 44 -3.093 -5.462 -5.786 1.00 0.00 C ATOM 134 O LYS A 44 -3.074 -5.368 -7.013 1.00 0.00 O ATOM 135 CB LYS A 44 -5.101 -5.451 -4.177 1.00 0.00 C ATOM 136 CG LYS A 44 -6.265 -6.236 -3.545 1.00 0.00 C ATOM 137 CD LYS A 44 -5.808 -7.068 -2.339 1.00 0.00 C ATOM 138 CE LYS A 44 -6.967 -7.711 -1.579 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.474 -8.215 -0.283 1.00 0.00 N ATOM 0 H LYS A 44 -3.562 -7.167 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.852 -6.633 -5.908 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.487 -5.035 -3.378 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.511 -4.609 -4.735 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.044 -5.541 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.707 -6.894 -4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.128 -7.849 -2.681 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.245 -6.430 -1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.763 -6.983 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.393 -8.527 -2.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.952 -9.110 -0.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.448 -8.376 -0.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.674 -7.515 0.460 1.00 0.00 H new ATOM 149 N CYS A 45 -2.112 -4.982 -5.010 1.00 0.00 N ATOM 150 CA CYS A 45 -1.026 -4.211 -5.618 1.00 0.00 C ATOM 151 C CYS A 45 -0.214 -5.105 -6.546 1.00 0.00 C ATOM 152 O CYS A 45 0.309 -4.604 -7.541 1.00 0.00 O ATOM 153 CB CYS A 45 -0.095 -3.579 -4.578 1.00 0.00 C ATOM 154 SG CYS A 45 -0.519 -1.900 -3.999 1.00 0.00 S ATOM 0 H CYS A 45 -2.049 -5.108 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.488 -3.399 -6.179 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.059 -4.238 -3.710 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.911 -3.549 -4.997 1.00 0.00 H new ATOM 158 N ALA A 46 -0.146 -6.411 -6.248 1.00 0.00 N ATOM 159 CA ALA A 46 0.591 -7.363 -7.075 1.00 0.00 C ATOM 160 C ALA A 46 0.224 -7.287 -8.569 1.00 0.00 C ATOM 161 O ALA A 46 1.013 -7.686 -9.422 1.00 0.00 O ATOM 162 CB ALA A 46 0.376 -8.775 -6.523 1.00 0.00 C ATOM 0 H ALA A 46 -0.597 -6.829 -5.434 1.00 0.00 H new ATOM 0 HA ALA A 46 1.647 -7.099 -7.023 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.923 -9.492 -7.135 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.738 -8.823 -5.496 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.687 -9.016 -6.544 1.00 0.00 H new ATOM 168 N LYS A 47 -0.981 -6.798 -8.884 1.00 0.00 N ATOM 169 CA LYS A 47 -1.448 -6.563 -10.241 1.00 0.00 C ATOM 170 C LYS A 47 -1.027 -5.186 -10.784 1.00 0.00 C ATOM 171 O LYS A 47 -0.363 -5.120 -11.817 1.00 0.00 O ATOM 172 CB LYS A 47 -2.959 -6.773 -10.256 1.00 0.00 C ATOM 173 CG LYS A 47 -3.220 -8.226 -9.834 1.00 0.00 C ATOM 174 CD LYS A 47 -4.672 -8.619 -10.097 1.00 0.00 C ATOM 175 CE LYS A 47 -5.619 -8.079 -9.017 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.397 -8.745 -7.715 1.00 0.00 N ATOM 0 H LYS A 47 -1.672 -6.550 -8.176 1.00 0.00 H new ATOM 0 HA LYS A 47 -0.976 -7.273 -10.921 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.450 -6.080 -9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.364 -6.582 -11.250 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.554 -8.893 -10.382 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.993 -8.347 -8.775 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.979 -8.239 -11.071 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.752 -9.705 -10.139 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.471 -7.005 -8.907 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.652 -8.228 -9.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.167 -8.496 -7.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.378 -9.776 -7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.489 -8.432 -7.315 1.00 0.00 H new ATOM 186 N ASP A 48 -1.450 -4.096 -10.131 1.00 0.00 N ATOM 187 CA ASP A 48 -1.391 -2.741 -10.675 1.00 0.00 C ATOM 188 C ASP A 48 -0.905 -1.671 -9.678 1.00 0.00 C ATOM 189 O ASP A 48 -1.029 -0.475 -9.952 1.00 0.00 O ATOM 190 CB ASP A 48 -2.814 -2.408 -11.150 1.00 0.00 C ATOM 191 CG ASP A 48 -3.760 -2.219 -9.969 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.455 -2.798 -8.903 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.747 -1.473 -10.142 1.00 0.00 O ATOM 0 H ASP A 48 -1.849 -4.136 -9.193 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.654 -2.723 -11.478 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.796 -1.500 -11.753 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.183 -3.209 -11.790 1.00 0.00 H new ATOM 197 N CYS A 49 -0.406 -2.075 -8.506 1.00 0.00 N ATOM 198 CA CYS A 49 -0.201 -1.164 -7.374 1.00 0.00 C ATOM 199 C CYS A 49 -1.479 -0.376 -7.021 1.00 0.00 C ATOM 200 O CYS A 49 -1.408 0.814 -6.743 1.00 0.00 O ATOM 201 CB CYS A 49 1.097 -0.351 -7.611 1.00 0.00 C ATOM 202 SG CYS A 49 1.835 0.505 -6.165 1.00 0.00 S ATOM 0 H CYS A 49 -0.133 -3.039 -8.315 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.027 -1.715 -6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.847 -1.027 -8.021 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.890 0.398 -8.376 1.00 0.00 H new ATOM 206 N VAL A 50 -2.639 -1.055 -6.957 1.00 0.00 N ATOM 207 CA VAL A 50 -4.030 -0.614 -6.731 1.00 0.00 C ATOM 208 C VAL A 50 -4.265 0.797 -6.231 1.00 0.00 C ATOM 209 O VAL A 50 -5.168 1.500 -6.691 1.00 0.00 O ATOM 210 CB VAL A 50 -4.831 -1.583 -5.816 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.435 -2.723 -6.639 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.078 -2.072 -4.595 1.00 0.00 C ATOM 0 H VAL A 50 -2.619 -2.067 -7.080 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.395 -0.627 -7.758 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.646 -0.996 -5.393 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.992 -3.391 -5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.107 -2.312 -7.392 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.637 -3.280 -7.130 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.716 -2.742 -4.018 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.182 -2.607 -4.910 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.794 -1.220 -3.977 1.00 0.00 H new ATOM 222 N CYS A 51 -3.472 1.191 -5.258 1.00 0.00 N ATOM 223 CA CYS A 51 -3.584 2.498 -4.617 1.00 0.00 C ATOM 224 C CYS A 51 -3.338 3.610 -5.640 1.00 0.00 C ATOM 225 O CYS A 51 -3.985 4.650 -5.611 1.00 0.00 O ATOM 226 CB CYS A 51 -2.626 2.571 -3.421 1.00 0.00 C ATOM 227 SG CYS A 51 -2.321 0.926 -2.713 1.00 0.00 S ATOM 0 H CYS A 51 -2.722 0.612 -4.881 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.594 2.640 -4.233 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.681 3.014 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.045 3.225 -2.657 1.00 0.00 H new ATOM 231 N LYS A 52 -2.407 3.364 -6.561 1.00 0.00 N ATOM 232 CA LYS A 52 -1.964 4.266 -7.619 1.00 0.00 C ATOM 233 C LYS A 52 -1.665 5.691 -7.112 1.00 0.00 C ATOM 234 O LYS A 52 -1.867 6.679 -7.814 1.00 0.00 O ATOM 235 CB LYS A 52 -2.953 4.184 -8.790 1.00 0.00 C ATOM 236 CG LYS A 52 -2.945 2.758 -9.377 1.00 0.00 C ATOM 237 CD LYS A 52 -3.976 2.581 -10.501 1.00 0.00 C ATOM 238 CE LYS A 52 -5.315 2.007 -10.014 1.00 0.00 C ATOM 239 NZ LYS A 52 -5.879 2.759 -8.875 1.00 0.00 N ATOM 0 H LYS A 52 -1.912 2.473 -6.588 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.993 3.941 -7.994 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.956 4.442 -8.450 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.681 4.906 -9.560 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.950 2.532 -9.761 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.151 2.040 -8.583 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.154 3.546 -10.976 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.562 1.921 -11.264 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.029 2.014 -10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.175 0.966 -9.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.887 2.527 -8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.373 2.501 -8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.775 3.779 -9.047 1.00 0.00 H new ATOM 249 N GLY A 53 -1.116 5.760 -5.896 1.00 0.00 N ATOM 250 CA GLY A 53 -0.654 6.974 -5.231 1.00 0.00 C ATOM 251 C GLY A 53 -0.239 6.675 -3.785 1.00 0.00 C ATOM 252 O GLY A 53 -0.561 7.418 -2.861 1.00 0.00 O ATOM 0 H GLY A 53 -0.976 4.928 -5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.190 7.395 -5.777 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.445 7.723 -5.240 1.00 0.00 H new ATOM 256 N GLY A 54 0.485 5.570 -3.575 1.00 0.00 N ATOM 257 CA GLY A 54 0.790 5.018 -2.255 1.00 0.00 C ATOM 258 C GLY A 54 1.984 5.698 -1.581 1.00 0.00 C ATOM 259 O GLY A 54 2.837 5.031 -0.998 1.00 0.00 O ATOM 0 H GLY A 54 0.884 5.023 -4.338 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.086 5.118 -1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 54 0.994 3.952 -2.352 1.00 0.00 H new ATOM 263 N GLU A 55 2.006 7.029 -1.657 1.00 0.00 N ATOM 264 CA GLU A 55 3.061 7.900 -1.159 1.00 0.00 C ATOM 265 C GLU A 55 2.474 8.887 -0.132 1.00 0.00 C ATOM 266 O GLU A 55 1.916 8.466 0.883 1.00 0.00 O ATOM 267 CB GLU A 55 3.718 8.579 -2.373 1.00 0.00 C ATOM 268 CG GLU A 55 4.361 7.567 -3.334 1.00 0.00 C ATOM 269 CD GLU A 55 4.932 8.249 -4.568 1.00 0.00 C ATOM 270 OE1 GLU A 55 4.162 8.375 -5.544 1.00 0.00 O ATOM 271 OE2 GLU A 55 6.115 8.644 -4.503 1.00 0.00 O ATOM 0 H GLU A 55 1.246 7.552 -2.092 1.00 0.00 H new ATOM 0 HA GLU A 55 3.836 7.347 -0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.969 9.160 -2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 55 4.477 9.280 -2.027 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.154 7.027 -2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 55 3.618 6.829 -3.637 1.00 0.00 H new ATOM 276 N ALA A 56 2.550 10.197 -0.396 1.00 0.00 N ATOM 277 CA ALA A 56 2.072 11.251 0.501 1.00 0.00 C ATOM 278 C ALA A 56 0.535 11.346 0.529 1.00 0.00 C ATOM 279 O ALA A 56 -0.050 12.338 0.101 1.00 0.00 O ATOM 280 CB ALA A 56 2.725 12.575 0.090 1.00 0.00 C ATOM 0 H ALA A 56 2.955 10.560 -1.259 1.00 0.00 H new ATOM 0 HA ALA A 56 2.363 11.007 1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.379 13.371 0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 56 3.809 12.486 0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.452 12.811 -0.939 1.00 0.00 H new ATOM 286 N ALA A 57 -0.112 10.297 1.043 1.00 0.00 N ATOM 287 CA ALA A 57 -1.556 10.202 1.242 1.00 0.00 C ATOM 288 C ALA A 57 -1.847 9.512 2.585 1.00 0.00 C ATOM 289 O ALA A 57 -1.800 10.166 3.624 1.00 0.00 O ATOM 290 CB ALA A 57 -2.184 9.500 0.030 1.00 0.00 C ATOM 0 H ALA A 57 0.380 9.456 1.344 1.00 0.00 H new ATOM 0 HA ALA A 57 -2.014 11.189 1.304 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -3.262 9.425 0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.975 10.075 -0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.761 8.500 -0.071 1.00 0.00 H new ATOM 296 N GLU A 58 -2.090 8.194 2.577 1.00 0.00 N ATOM 297 CA GLU A 58 -2.220 7.387 3.794 1.00 0.00 C ATOM 298 C GLU A 58 -1.322 6.143 3.800 1.00 0.00 C ATOM 299 O GLU A 58 -1.532 5.215 4.584 1.00 0.00 O ATOM 300 CB GLU A 58 -3.697 7.041 4.039 1.00 0.00 C ATOM 301 CG GLU A 58 -4.485 8.250 4.576 1.00 0.00 C ATOM 302 CD GLU A 58 -5.595 7.835 5.533 1.00 0.00 C ATOM 303 OE1 GLU A 58 -5.234 7.414 6.657 1.00 0.00 O ATOM 304 OE2 GLU A 58 -6.774 7.940 5.141 1.00 0.00 O ATOM 0 H GLU A 58 -2.202 7.656 1.718 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.862 7.993 4.626 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.149 6.696 3.109 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.765 6.218 4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.802 8.929 5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.916 8.801 3.740 1.00 0.00 H new ATOM 309 N ALA A 59 -0.258 6.159 2.992 1.00 0.00 N ATOM 310 CA ALA A 59 0.838 5.205 3.114 1.00 0.00 C ATOM 311 C ALA A 59 1.483 5.326 4.495 1.00 0.00 C ATOM 312 O ALA A 59 1.473 4.390 5.289 1.00 0.00 O ATOM 313 CB ALA A 59 1.836 5.441 1.981 1.00 0.00 C ATOM 0 H ALA A 59 -0.136 6.834 2.237 1.00 0.00 H new ATOM 0 HA ALA A 59 0.466 4.184 3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.658 4.731 2.067 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.337 5.304 1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.226 6.457 2.045 1.00 0.00 H new ATOM 319 N GLU A 60 1.975 6.523 4.803 1.00 0.00 N ATOM 320 CA GLU A 60 2.528 6.882 6.103 1.00 0.00 C ATOM 321 C GLU A 60 1.518 6.648 7.240 1.00 0.00 C ATOM 322 O GLU A 60 1.901 6.384 8.375 1.00 0.00 O ATOM 323 CB GLU A 60 2.974 8.350 6.037 1.00 0.00 C ATOM 324 CG GLU A 60 4.060 8.579 4.970 1.00 0.00 C ATOM 325 CD GLU A 60 4.384 10.056 4.794 1.00 0.00 C ATOM 326 OE1 GLU A 60 3.692 10.686 3.965 1.00 0.00 O ATOM 327 OE2 GLU A 60 5.310 10.521 5.492 1.00 0.00 O ATOM 0 H GLU A 60 2.000 7.292 4.134 1.00 0.00 H new ATOM 0 HA GLU A 60 3.382 6.243 6.327 1.00 0.00 H new ATOM 0 HB2 GLU A 60 2.112 8.980 5.817 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.354 8.657 7.012 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.965 8.040 5.252 1.00 0.00 H new ATOM 0 HG3 GLU A 60 3.726 8.165 4.018 1.00 0.00 H new ATOM 332 N ALA A 61 0.221 6.731 6.920 1.00 0.00 N ATOM 333 CA ALA A 61 -0.878 6.507 7.849 1.00 0.00 C ATOM 334 C ALA A 61 -1.350 5.049 7.939 1.00 0.00 C ATOM 335 O ALA A 61 -2.352 4.803 8.612 1.00 0.00 O ATOM 336 CB ALA A 61 -2.052 7.386 7.425 1.00 0.00 C ATOM 0 H ALA A 61 -0.095 6.963 5.978 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.505 6.762 8.841 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.887 7.233 8.109 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.750 8.433 7.450 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.359 7.120 6.413 1.00 0.00 H new ATOM 342 N GLU A 62 -0.671 4.110 7.268 1.00 0.00 N ATOM 343 CA GLU A 62 -0.741 2.668 7.490 1.00 0.00 C ATOM 344 C GLU A 62 -1.942 1.976 6.833 1.00 0.00 C ATOM 345 O GLU A 62 -2.150 0.775 7.021 1.00 0.00 O ATOM 346 CB GLU A 62 -0.617 2.340 8.989 1.00 0.00 C ATOM 347 CG GLU A 62 0.518 3.115 9.680 1.00 0.00 C ATOM 348 CD GLU A 62 0.666 2.719 11.143 1.00 0.00 C ATOM 349 OE1 GLU A 62 -0.167 3.200 11.942 1.00 0.00 O ATOM 350 OE2 GLU A 62 1.594 1.934 11.431 1.00 0.00 O ATOM 0 H GLU A 62 -0.025 4.353 6.517 1.00 0.00 H new ATOM 0 HA GLU A 62 0.119 2.243 6.973 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.560 2.568 9.485 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.445 1.270 9.109 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.456 2.929 9.157 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.321 4.185 9.611 1.00 0.00 H new ATOM 355 N LYS A 63 -2.746 2.720 6.065 1.00 0.00 N ATOM 356 CA LYS A 63 -4.016 2.178 5.580 1.00 0.00 C ATOM 357 C LYS A 63 -4.633 2.902 4.381 1.00 0.00 C ATOM 358 O LYS A 63 -5.211 3.975 4.501 1.00 0.00 O ATOM 359 CB LYS A 63 -5.020 1.919 6.724 1.00 0.00 C ATOM 360 CG LYS A 63 -5.050 2.962 7.849 1.00 0.00 C ATOM 361 CD LYS A 63 -6.045 4.104 7.599 1.00 0.00 C ATOM 362 CE LYS A 63 -6.041 5.094 8.769 1.00 0.00 C ATOM 363 NZ LYS A 63 -4.813 5.913 8.757 1.00 0.00 N ATOM 0 H LYS A 63 -2.545 3.676 5.772 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.749 1.206 5.164 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.019 1.850 6.294 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.795 0.947 7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.305 2.467 8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.051 3.381 7.972 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.786 4.623 6.676 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -7.047 3.697 7.465 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.916 5.741 8.707 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -6.112 4.551 9.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.890 6.665 9.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.993 5.312 8.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.690 6.340 7.817 1.00 0.00 H new ATOM 373 N CYS A 64 -4.585 2.239 3.223 1.00 0.00 N ATOM 374 CA CYS A 64 -5.454 2.537 2.075 1.00 0.00 C ATOM 375 C CYS A 64 -6.805 1.839 2.172 1.00 0.00 C ATOM 376 O CYS A 64 -7.754 2.170 1.474 1.00 0.00 O ATOM 377 CB CYS A 64 -4.802 2.068 0.776 1.00 0.00 C ATOM 378 SG CYS A 64 -4.365 0.334 0.790 1.00 0.00 S ATOM 0 H CYS A 64 -3.936 1.471 3.051 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.601 3.617 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.483 2.257 -0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.905 2.660 0.593 1.00 0.00 H new ATOM 382 N SER A 65 -6.818 0.704 2.855 1.00 0.00 N ATOM 383 CA SER A 65 -7.954 -0.211 2.975 1.00 0.00 C ATOM 384 C SER A 65 -8.304 -0.962 1.676 1.00 0.00 C ATOM 385 O SER A 65 -8.928 -2.018 1.748 1.00 0.00 O ATOM 386 CB SER A 65 -9.196 0.507 3.517 1.00 0.00 C ATOM 387 OG SER A 65 -10.172 -0.458 3.867 1.00 0.00 O ATOM 0 H SER A 65 -5.999 0.376 3.367 1.00 0.00 H new ATOM 0 HA SER A 65 -7.628 -0.968 3.689 1.00 0.00 H new ATOM 0 HB2 SER A 65 -8.933 1.109 4.387 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.594 1.189 2.766 1.00 0.00 H new ATOM 0 HG SER A 65 -10.071 -1.248 3.295 1.00 0.00 H new ATOM 392 N CYS A 66 -7.922 -0.435 0.504 1.00 0.00 N ATOM 393 CA CYS A 66 -8.258 -0.933 -0.828 1.00 0.00 C ATOM 394 C CYS A 66 -7.654 -2.318 -1.045 1.00 0.00 C ATOM 395 O CYS A 66 -8.283 -3.230 -1.572 1.00 0.00 O ATOM 396 CB CYS A 66 -7.886 0.145 -1.875 1.00 0.00 C ATOM 397 SG CYS A 66 -6.309 -0.049 -2.783 1.00 0.00 S ATOM 0 H CYS A 66 -7.336 0.399 0.463 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.330 -1.094 -0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.691 0.190 -2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.863 1.110 -1.368 1.00 0.00 H new ATOM 401 N CYS A 67 -6.432 -2.473 -0.542 1.00 0.00 N ATOM 402 CA CYS A 67 -5.774 -3.751 -0.382 1.00 0.00 C ATOM 403 C CYS A 67 -6.298 -4.589 0.790 1.00 0.00 C ATOM 404 O CYS A 67 -6.498 -5.800 0.676 1.00 0.00 O ATOM 405 CB CYS A 67 -4.286 -3.506 -0.182 1.00 0.00 C ATOM 406 SG CYS A 67 -3.555 -2.801 -1.619 1.00 0.00 S ATOM 0 H CYS A 67 -5.863 -1.687 -0.228 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.983 -4.324 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.136 -2.841 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.789 -4.446 0.057 1.00 0.00 H new ATOM 410 N GLN A 68 -6.376 -3.951 1.954 1.00 0.00 N ATOM 411 CA GLN A 68 -6.698 -4.554 3.238 1.00 0.00 C ATOM 412 C GLN A 68 -8.071 -4.077 3.731 1.00 0.00 C ATOM 413 O GLN A 68 -8.180 -3.383 4.741 1.00 0.00 O ATOM 414 CB GLN A 68 -5.549 -4.262 4.219 1.00 0.00 C ATOM 415 CG GLN A 68 -5.093 -2.791 4.234 1.00 0.00 C ATOM 416 CD GLN A 68 -4.331 -2.378 5.490 1.00 0.00 C ATOM 417 OE1 GLN A 68 -4.467 -2.971 6.552 1.00 0.00 O ATOM 418 NE2 GLN A 68 -3.543 -1.319 5.391 1.00 0.00 N ATOM 0 H GLN A 68 -6.207 -2.948 2.028 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.785 -5.637 3.148 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.863 -4.544 5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -4.698 -4.892 3.963 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -4.460 -2.611 3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.969 -2.151 4.129 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.444 -0.839 4.496 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.035 -0.983 6.209 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 1.610 -0.575 -3.917 1.00 0.00 CD HETATM 427 CD CD A 70 -0.493 0.955 -1.015 1.00 0.00 CD HETATM 428 CD CD A 71 -1.065 -2.667 -1.698 1.00 0.00 CD HETATM 429 CD CD A 72 -4.134 -0.380 -1.585 1.00 0.00 CD