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+ -149:sc= 1.27 (180deg=0.466) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -157:sc= 1.16 (180deg=0.824) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -166:sc= 0.478! (180deg=0.104!) USER MOD Single : A 63 LYS NZ :NH3+ -171:sc= 1.25 (180deg=0.978) USER MOD Single : A 65 SER OG : rot 13:sc= 0.922 USER MOD Single : A 68 GLN : amide:sc= -0.349 K(o=-0.35,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.859 -4.772 7.987 1.00 0.00 N ATOM 2 CA LYS A 32 5.111 -4.217 8.484 1.00 0.00 C ATOM 3 C LYS A 32 5.065 -2.726 8.710 1.00 0.00 C ATOM 4 O LYS A 32 6.114 -2.172 9.048 1.00 0.00 O ATOM 5 CB LYS A 32 6.258 -4.603 7.529 1.00 0.00 C ATOM 6 CG LYS A 32 6.857 -5.957 7.919 1.00 0.00 C ATOM 7 CD LYS A 32 8.181 -5.841 8.699 1.00 0.00 C ATOM 8 CE LYS A 32 8.103 -5.112 10.053 1.00 0.00 C ATOM 9 NZ LYS A 32 8.203 -3.637 9.932 1.00 0.00 N ATOM 0 HA LYS A 32 5.288 -4.650 9.468 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.886 -4.646 6.505 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.033 -3.836 7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.134 -6.504 8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.026 -6.544 7.016 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.568 -6.845 8.871 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.906 -5.323 8.071 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.162 -5.367 10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.904 -5.472 10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.658 -3.249 10.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.771 -3.395 9.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.250 -3.231 9.833 1.00 0.00 H new ATOM 19 N SER A 33 3.897 -2.086 8.549 1.00 0.00 N ATOM 20 CA SER A 33 3.769 -0.623 8.601 1.00 0.00 C ATOM 21 C SER A 33 4.747 -0.028 7.620 1.00 0.00 C ATOM 22 O SER A 33 5.361 1.011 7.847 1.00 0.00 O ATOM 23 CB SER A 33 4.238 -0.201 9.970 1.00 0.00 C ATOM 24 OG SER A 33 3.618 0.988 10.413 1.00 0.00 O ATOM 0 H SER A 33 3.015 -2.569 8.379 1.00 0.00 H new ATOM 0 HA SER A 33 2.748 -0.310 8.384 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.034 -1.000 10.682 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.318 -0.058 9.952 1.00 0.00 H new ATOM 0 HG SER A 33 3.953 1.219 11.304 1.00 0.00 H new ATOM 29 N CYS A 34 4.947 -0.796 6.561 1.00 0.00 N ATOM 30 CA CYS A 34 6.088 -0.662 5.706 1.00 0.00 C ATOM 31 C CYS A 34 6.188 0.684 4.968 1.00 0.00 C ATOM 32 O CYS A 34 7.210 0.959 4.342 1.00 0.00 O ATOM 33 CB CYS A 34 6.046 -1.813 4.672 1.00 0.00 C ATOM 34 SG CYS A 34 4.372 -1.909 3.993 1.00 0.00 S ATOM 0 H CYS A 34 4.305 -1.537 6.278 1.00 0.00 H new ATOM 0 HA CYS A 34 6.969 -0.706 6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.769 -1.634 3.876 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.319 -2.757 5.144 1.00 0.00 H new ATOM 38 N CYS A 35 5.112 1.470 5.014 1.00 0.00 N ATOM 39 CA CYS A 35 4.861 2.640 4.177 1.00 0.00 C ATOM 40 C CYS A 35 4.288 3.851 4.925 1.00 0.00 C ATOM 41 O CYS A 35 4.158 3.841 6.145 1.00 0.00 O ATOM 42 CB CYS A 35 3.842 2.171 3.137 1.00 0.00 C ATOM 43 SG CYS A 35 4.620 1.454 1.691 1.00 0.00 S ATOM 0 H CYS A 35 4.352 1.297 5.672 1.00 0.00 H new ATOM 0 HA CYS A 35 5.807 2.987 3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.177 1.436 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.224 3.015 2.832 1.00 0.00 H new ATOM 47 N SER A 36 3.901 4.873 4.146 1.00 0.00 N ATOM 48 CA SER A 36 3.135 6.035 4.603 1.00 0.00 C ATOM 49 C SER A 36 1.888 6.228 3.725 1.00 0.00 C ATOM 50 O SER A 36 0.814 6.539 4.234 1.00 0.00 O ATOM 51 CB SER A 36 4.015 7.292 4.623 1.00 0.00 C ATOM 52 OG SER A 36 4.145 7.788 5.943 1.00 0.00 O ATOM 0 H SER A 36 4.121 4.911 3.151 1.00 0.00 H new ATOM 0 HA SER A 36 2.800 5.857 5.625 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.000 7.060 4.217 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.579 8.058 3.982 1.00 0.00 H new ATOM 0 HG SER A 36 4.710 8.588 5.938 1.00 0.00 H new ATOM 57 N CYS A 37 1.999 5.991 2.405 1.00 0.00 N ATOM 58 CA CYS A 37 0.887 5.898 1.479 1.00 0.00 C ATOM 59 C CYS A 37 -0.221 4.979 1.990 1.00 0.00 C ATOM 60 O CYS A 37 -1.376 5.113 1.598 1.00 0.00 O ATOM 61 CB CYS A 37 1.317 5.398 0.066 1.00 0.00 C ATOM 62 SG CYS A 37 2.874 4.524 -0.198 1.00 0.00 S ATOM 0 H CYS A 37 2.903 5.856 1.952 1.00 0.00 H new ATOM 0 HA CYS A 37 0.510 6.918 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.523 4.743 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.330 6.270 -0.587 1.00 0.00 H new ATOM 66 N CYS A 38 0.138 3.955 2.756 1.00 0.00 N ATOM 67 CA CYS A 38 -0.757 2.848 2.992 1.00 0.00 C ATOM 68 C CYS A 38 -0.227 2.010 4.175 1.00 0.00 C ATOM 69 O CYS A 38 0.951 2.134 4.516 1.00 0.00 O ATOM 70 CB CYS A 38 -0.819 2.163 1.616 1.00 0.00 C ATOM 71 SG CYS A 38 0.752 1.352 1.312 1.00 0.00 S ATOM 0 H CYS A 38 1.043 3.876 3.220 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.770 3.091 3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.631 1.437 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.023 2.897 0.836 1.00 0.00 H new ATOM 75 N PRO A 39 -1.080 1.228 4.856 1.00 0.00 N ATOM 76 CA PRO A 39 -0.750 0.605 6.132 1.00 0.00 C ATOM 77 C PRO A 39 -0.234 -0.829 6.067 1.00 0.00 C ATOM 78 O PRO A 39 -0.496 -1.581 5.135 1.00 0.00 O ATOM 79 CB PRO A 39 -2.103 0.495 6.843 1.00 0.00 C ATOM 80 CG PRO A 39 -3.050 0.210 5.687 1.00 0.00 C ATOM 81 CD PRO A 39 -2.504 1.098 4.590 1.00 0.00 C ATOM 0 HA PRO A 39 0.036 1.201 6.595 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.111 -0.306 7.583 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.364 1.415 7.366 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.037 -0.842 5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.081 0.460 5.936 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.680 0.659 3.608 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.993 2.072 4.596 1.00 0.00 H new ATOM 86 N ALA A 40 0.298 -1.264 7.208 1.00 0.00 N ATOM 87 CA ALA A 40 0.599 -2.641 7.592 1.00 0.00 C ATOM 88 C ALA A 40 -0.443 -3.724 7.229 1.00 0.00 C ATOM 89 O ALA A 40 -0.147 -4.909 7.365 1.00 0.00 O ATOM 90 CB ALA A 40 0.679 -2.589 9.121 1.00 0.00 C ATOM 0 H ALA A 40 0.550 -0.608 7.948 1.00 0.00 H new ATOM 0 HA ALA A 40 1.496 -2.940 7.050 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.903 -3.583 9.508 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.466 -1.897 9.421 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.275 -2.249 9.524 1.00 0.00 H new ATOM 96 N GLU A 41 -1.661 -3.347 6.833 1.00 0.00 N ATOM 97 CA GLU A 41 -2.800 -4.222 6.625 1.00 0.00 C ATOM 98 C GLU A 41 -2.908 -4.591 5.143 1.00 0.00 C ATOM 99 O GLU A 41 -3.431 -5.651 4.797 1.00 0.00 O ATOM 100 CB GLU A 41 -4.033 -3.453 7.117 1.00 0.00 C ATOM 101 CG GLU A 41 -5.337 -4.258 7.019 1.00 0.00 C ATOM 102 CD GLU A 41 -6.530 -3.441 7.497 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.810 -2.421 6.833 1.00 0.00 O ATOM 104 OE2 GLU A 41 -7.122 -3.843 8.520 1.00 0.00 O ATOM 0 H GLU A 41 -1.883 -2.370 6.641 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.703 -5.160 7.172 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.876 -3.156 8.154 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.136 -2.537 6.535 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.497 -4.570 5.987 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.252 -5.166 7.617 1.00 0.00 H new ATOM 109 N CYS A 42 -2.431 -3.714 4.244 1.00 0.00 N ATOM 110 CA CYS A 42 -2.698 -3.901 2.824 1.00 0.00 C ATOM 111 C CYS A 42 -2.065 -5.169 2.216 1.00 0.00 C ATOM 112 O CYS A 42 -0.937 -5.154 1.708 1.00 0.00 O ATOM 113 CB CYS A 42 -2.401 -2.654 1.976 1.00 0.00 C ATOM 114 SG CYS A 42 -0.726 -2.187 2.301 1.00 0.00 S ATOM 0 H CYS A 42 -1.874 -2.892 4.475 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.775 -4.062 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.542 -2.867 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.083 -1.843 2.232 1.00 0.00 H new ATOM 118 N GLU A 43 -2.872 -6.224 2.128 1.00 0.00 N ATOM 119 CA GLU A 43 -2.709 -7.479 1.378 1.00 0.00 C ATOM 120 C GLU A 43 -1.735 -7.421 0.182 1.00 0.00 C ATOM 121 O GLU A 43 -1.073 -8.397 -0.156 1.00 0.00 O ATOM 122 CB GLU A 43 -4.080 -7.831 0.773 1.00 0.00 C ATOM 123 CG GLU A 43 -5.324 -7.764 1.676 1.00 0.00 C ATOM 124 CD GLU A 43 -6.590 -7.904 0.840 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.897 -6.922 0.126 1.00 0.00 O ATOM 126 OE2 GLU A 43 -7.200 -8.991 0.900 1.00 0.00 O ATOM 0 H GLU A 43 -3.757 -6.225 2.636 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.307 -8.198 2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.249 -7.165 -0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.015 -8.843 0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.283 -8.557 2.423 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.339 -6.818 2.216 1.00 0.00 H new ATOM 131 N LYS A 44 -1.732 -6.283 -0.509 1.00 0.00 N ATOM 132 CA LYS A 44 -1.001 -5.961 -1.705 1.00 0.00 C ATOM 133 C LYS A 44 0.486 -5.878 -1.363 1.00 0.00 C ATOM 134 O LYS A 44 1.313 -6.587 -1.934 1.00 0.00 O ATOM 135 CB LYS A 44 -1.570 -4.628 -2.186 1.00 0.00 C ATOM 136 CG LYS A 44 -3.076 -4.794 -2.424 1.00 0.00 C ATOM 137 CD LYS A 44 -3.966 -4.160 -1.339 1.00 0.00 C ATOM 138 CE LYS A 44 -5.426 -4.623 -1.444 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.069 -4.157 -2.686 1.00 0.00 N ATOM 0 H LYS A 44 -2.302 -5.494 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.099 -6.709 -2.492 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.388 -3.850 -1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.074 -4.315 -3.105 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.330 -4.353 -3.388 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.306 -5.857 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.575 -4.417 -0.355 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.924 -3.074 -1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.464 -5.712 -1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.986 -4.252 -0.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.101 -4.138 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.731 -3.200 -2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.829 -4.803 -3.465 1.00 0.00 H new ATOM 149 N CYS A 45 0.804 -5.036 -0.374 1.00 0.00 N ATOM 150 CA CYS A 45 2.141 -4.932 0.187 1.00 0.00 C ATOM 151 C CYS A 45 2.463 -6.187 0.986 1.00 0.00 C ATOM 152 O CYS A 45 3.576 -6.683 0.874 1.00 0.00 O ATOM 153 CB CYS A 45 2.249 -3.713 1.104 1.00 0.00 C ATOM 154 SG CYS A 45 2.762 -2.164 0.289 1.00 0.00 S ATOM 0 H CYS A 45 0.129 -4.405 0.058 1.00 0.00 H new ATOM 0 HA CYS A 45 2.850 -4.822 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.282 -3.550 1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.961 -3.939 1.898 1.00 0.00 H new ATOM 158 N ALA A 46 1.513 -6.703 1.771 1.00 0.00 N ATOM 159 CA ALA A 46 1.723 -7.874 2.631 1.00 0.00 C ATOM 160 C ALA A 46 2.537 -9.013 1.978 1.00 0.00 C ATOM 161 O ALA A 46 3.238 -9.750 2.666 1.00 0.00 O ATOM 162 CB ALA A 46 0.368 -8.385 3.119 1.00 0.00 C ATOM 0 H ALA A 46 0.570 -6.318 1.829 1.00 0.00 H new ATOM 0 HA ALA A 46 2.335 -7.541 3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.516 -9.255 3.759 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.135 -7.600 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.245 -8.665 2.262 1.00 0.00 H new ATOM 168 N LYS A 47 2.445 -9.147 0.651 1.00 0.00 N ATOM 169 CA LYS A 47 3.284 -10.005 -0.171 1.00 0.00 C ATOM 170 C LYS A 47 4.783 -9.654 -0.078 1.00 0.00 C ATOM 171 O LYS A 47 5.576 -10.503 0.319 1.00 0.00 O ATOM 172 CB LYS A 47 2.803 -9.899 -1.622 1.00 0.00 C ATOM 173 CG LYS A 47 1.330 -10.306 -1.730 1.00 0.00 C ATOM 174 CD LYS A 47 0.778 -10.161 -3.152 1.00 0.00 C ATOM 175 CE LYS A 47 1.433 -11.141 -4.134 1.00 0.00 C ATOM 176 NZ LYS A 47 0.804 -11.063 -5.469 1.00 0.00 N ATOM 0 H LYS A 47 1.752 -8.636 0.104 1.00 0.00 H new ATOM 0 HA LYS A 47 3.191 -11.026 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.931 -8.878 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 47 3.411 -10.540 -2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.219 -11.341 -1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.737 -9.693 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.299 -10.328 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.939 -9.140 -3.499 1.00 0.00 H new ATOM 0 HE2 LYS A 47 2.497 -10.919 -4.217 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.348 -12.157 -3.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.268 -11.737 -6.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.206 -11.298 -5.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.907 -10.099 -5.845 1.00 0.00 H new ATOM 186 N ASP A 48 5.145 -8.427 -0.489 1.00 0.00 N ATOM 187 CA ASP A 48 6.516 -7.894 -0.573 1.00 0.00 C ATOM 188 C ASP A 48 6.572 -6.396 -0.945 1.00 0.00 C ATOM 189 O ASP A 48 7.355 -5.923 -1.769 1.00 0.00 O ATOM 190 CB ASP A 48 7.361 -8.760 -1.508 1.00 0.00 C ATOM 191 CG ASP A 48 8.820 -8.339 -1.509 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.330 -8.012 -0.414 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.383 -8.103 -2.600 1.00 0.00 O ATOM 0 H ASP A 48 4.451 -7.742 -0.788 1.00 0.00 H new ATOM 0 HA ASP A 48 6.946 -7.947 0.427 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.285 -9.804 -1.203 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.964 -8.694 -2.521 1.00 0.00 H new ATOM 197 N CYS A 49 5.738 -5.627 -0.267 1.00 0.00 N ATOM 198 CA CYS A 49 5.680 -4.161 -0.289 1.00 0.00 C ATOM 199 C CYS A 49 5.602 -3.542 -1.721 1.00 0.00 C ATOM 200 O CYS A 49 6.389 -2.669 -2.084 1.00 0.00 O ATOM 201 CB CYS A 49 6.780 -3.606 0.660 1.00 0.00 C ATOM 202 SG CYS A 49 6.746 -1.806 0.754 1.00 0.00 S ATOM 0 H CYS A 49 5.036 -6.027 0.355 1.00 0.00 H new ATOM 0 HA CYS A 49 4.724 -3.824 0.111 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.643 -4.024 1.657 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.759 -3.932 0.310 1.00 0.00 H new ATOM 206 N VAL A 50 4.596 -3.932 -2.524 1.00 0.00 N ATOM 207 CA VAL A 50 4.244 -3.423 -3.876 1.00 0.00 C ATOM 208 C VAL A 50 4.966 -2.167 -4.393 1.00 0.00 C ATOM 209 O VAL A 50 5.473 -2.137 -5.512 1.00 0.00 O ATOM 210 CB VAL A 50 2.742 -3.041 -3.997 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.634 -4.041 -4.285 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.252 -2.332 -2.751 1.00 0.00 C ATOM 0 H VAL A 50 3.954 -4.668 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 50 4.555 -4.284 -4.468 1.00 0.00 H new ATOM 0 HB VAL A 50 2.854 -2.474 -4.921 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.676 -3.522 -4.320 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.820 -4.524 -5.244 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.610 -4.795 -3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.198 -2.078 -2.867 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.375 -2.986 -1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.830 -1.420 -2.600 1.00 0.00 H new ATOM 222 N CYS A 51 4.862 -1.089 -3.618 1.00 0.00 N ATOM 223 CA CYS A 51 5.204 0.271 -3.964 1.00 0.00 C ATOM 224 C CYS A 51 6.709 0.416 -4.143 1.00 0.00 C ATOM 225 O CYS A 51 7.126 1.346 -4.826 1.00 0.00 O ATOM 226 CB CYS A 51 4.731 1.216 -2.843 1.00 0.00 C ATOM 227 SG CYS A 51 3.157 0.787 -2.001 1.00 0.00 S ATOM 0 H CYS A 51 4.510 -1.159 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 51 4.713 0.528 -4.902 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.516 1.266 -2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.629 2.216 -3.264 1.00 0.00 H new ATOM 231 N LYS A 52 7.485 -0.475 -3.507 1.00 0.00 N ATOM 232 CA LYS A 52 8.935 -0.443 -3.289 1.00 0.00 C ATOM 233 C LYS A 52 9.771 0.671 -3.902 1.00 0.00 C ATOM 234 O LYS A 52 10.613 1.244 -3.211 1.00 0.00 O ATOM 235 CB LYS A 52 9.575 -1.813 -3.577 1.00 0.00 C ATOM 236 CG LYS A 52 9.620 -2.772 -2.375 1.00 0.00 C ATOM 237 CD LYS A 52 10.825 -3.710 -2.579 1.00 0.00 C ATOM 238 CE LYS A 52 10.979 -4.742 -1.460 1.00 0.00 C ATOM 239 NZ LYS A 52 9.961 -5.802 -1.565 1.00 0.00 N ATOM 0 H LYS A 52 7.073 -1.312 -3.095 1.00 0.00 H new ATOM 0 HA LYS A 52 8.969 -0.185 -2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.023 -2.293 -4.386 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.592 -1.655 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.720 -2.215 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.695 -3.345 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.717 -4.229 -3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.735 -3.114 -2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.974 -5.185 -1.505 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.894 -4.248 -0.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.934 -6.347 -0.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.029 -5.373 -1.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.200 -6.436 -2.354 1.00 0.00 H new ATOM 249 N GLY A 53 9.611 0.938 -5.191 1.00 0.00 N ATOM 250 CA GLY A 53 10.417 1.962 -5.814 1.00 0.00 C ATOM 251 C GLY A 53 9.995 3.388 -5.435 1.00 0.00 C ATOM 252 O GLY A 53 10.848 4.268 -5.360 1.00 0.00 O ATOM 0 H GLY A 53 8.946 0.470 -5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.460 1.813 -5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.359 1.850 -6.897 1.00 0.00 H new ATOM 256 N GLY A 54 8.694 3.615 -5.199 1.00 0.00 N ATOM 257 CA GLY A 54 8.117 4.873 -4.712 1.00 0.00 C ATOM 258 C GLY A 54 8.763 6.151 -5.266 1.00 0.00 C ATOM 259 O GLY A 54 9.160 7.020 -4.494 1.00 0.00 O ATOM 0 H GLY A 54 7.987 2.895 -5.349 1.00 0.00 H new ATOM 0 HA2 GLY A 54 7.055 4.886 -4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.191 4.890 -3.625 1.00 0.00 H new ATOM 263 N GLU A 55 8.858 6.257 -6.597 1.00 0.00 N ATOM 264 CA GLU A 55 9.560 7.337 -7.292 1.00 0.00 C ATOM 265 C GLU A 55 8.687 8.607 -7.366 1.00 0.00 C ATOM 266 O GLU A 55 8.291 9.134 -6.330 1.00 0.00 O ATOM 267 CB GLU A 55 10.016 6.785 -8.651 1.00 0.00 C ATOM 268 CG GLU A 55 10.962 7.742 -9.404 1.00 0.00 C ATOM 269 CD GLU A 55 10.508 8.020 -10.830 1.00 0.00 C ATOM 270 OE1 GLU A 55 9.300 8.315 -10.968 1.00 0.00 O ATOM 271 OE2 GLU A 55 11.362 7.942 -11.736 1.00 0.00 O ATOM 0 H GLU A 55 8.439 5.578 -7.233 1.00 0.00 H new ATOM 0 HA GLU A 55 10.448 7.662 -6.749 1.00 0.00 H new ATOM 0 HB2 GLU A 55 10.520 5.831 -8.499 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.140 6.588 -9.269 1.00 0.00 H new ATOM 0 HG2 GLU A 55 11.028 8.683 -8.859 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.964 7.314 -9.424 1.00 0.00 H new ATOM 276 N ALA A 56 8.302 9.085 -8.556 1.00 0.00 N ATOM 277 CA ALA A 56 7.375 10.210 -8.700 1.00 0.00 C ATOM 278 C ALA A 56 6.037 9.965 -7.980 1.00 0.00 C ATOM 279 O ALA A 56 5.376 10.903 -7.545 1.00 0.00 O ATOM 280 CB ALA A 56 7.154 10.495 -10.187 1.00 0.00 C ATOM 0 H ALA A 56 8.625 8.702 -9.444 1.00 0.00 H new ATOM 0 HA ALA A 56 7.823 11.082 -8.223 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.464 11.332 -10.299 1.00 0.00 H new ATOM 0 HB2 ALA A 56 8.106 10.745 -10.655 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.734 9.612 -10.668 1.00 0.00 H new ATOM 286 N ALA A 57 5.651 8.692 -7.836 1.00 0.00 N ATOM 287 CA ALA A 57 4.504 8.272 -7.037 1.00 0.00 C ATOM 288 C ALA A 57 4.661 8.574 -5.535 1.00 0.00 C ATOM 289 O ALA A 57 3.660 8.810 -4.862 1.00 0.00 O ATOM 290 CB ALA A 57 4.277 6.775 -7.261 1.00 0.00 C ATOM 0 H ALA A 57 6.138 7.914 -8.281 1.00 0.00 H new ATOM 0 HA ALA A 57 3.640 8.849 -7.366 1.00 0.00 H new ATOM 0 HB1 ALA A 57 3.423 6.444 -6.671 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.081 6.591 -8.317 1.00 0.00 H new ATOM 0 HB3 ALA A 57 5.165 6.222 -6.955 1.00 0.00 H new ATOM 296 N GLU A 58 5.896 8.539 -5.013 1.00 0.00 N ATOM 297 CA GLU A 58 6.207 8.687 -3.597 1.00 0.00 C ATOM 298 C GLU A 58 5.705 7.525 -2.737 1.00 0.00 C ATOM 299 O GLU A 58 4.822 6.750 -3.105 1.00 0.00 O ATOM 300 CB GLU A 58 5.748 10.055 -3.085 1.00 0.00 C ATOM 301 CG GLU A 58 6.840 10.721 -2.233 1.00 0.00 C ATOM 302 CD GLU A 58 6.275 11.887 -1.452 1.00 0.00 C ATOM 303 OE1 GLU A 58 5.462 11.569 -0.563 1.00 0.00 O ATOM 304 OE2 GLU A 58 6.642 13.040 -1.760 1.00 0.00 O ATOM 0 H GLU A 58 6.727 8.402 -5.589 1.00 0.00 H new ATOM 0 HA GLU A 58 7.292 8.645 -3.500 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.498 10.698 -3.929 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.840 9.939 -2.493 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.268 9.991 -1.546 1.00 0.00 H new ATOM 0 HG3 GLU A 58 7.649 11.066 -2.876 1.00 0.00 H new ATOM 309 N ALA A 59 6.321 7.421 -1.564 1.00 0.00 N ATOM 310 CA ALA A 59 5.902 6.548 -0.476 1.00 0.00 C ATOM 311 C ALA A 59 5.264 7.327 0.680 1.00 0.00 C ATOM 312 O ALA A 59 4.562 6.739 1.510 1.00 0.00 O ATOM 313 CB ALA A 59 7.100 5.720 -0.003 1.00 0.00 C ATOM 0 H ALA A 59 7.156 7.962 -1.338 1.00 0.00 H new ATOM 0 HA ALA A 59 5.128 5.877 -0.850 1.00 0.00 H new ATOM 0 HB1 ALA A 59 6.791 5.065 0.812 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.475 5.118 -0.830 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.888 6.387 0.347 1.00 0.00 H new ATOM 319 N GLU A 60 5.515 8.641 0.735 1.00 0.00 N ATOM 320 CA GLU A 60 5.167 9.470 1.880 1.00 0.00 C ATOM 321 C GLU A 60 3.794 10.156 1.774 1.00 0.00 C ATOM 322 O GLU A 60 3.109 10.320 2.781 1.00 0.00 O ATOM 323 CB GLU A 60 6.347 10.386 2.225 1.00 0.00 C ATOM 324 CG GLU A 60 7.488 9.567 2.861 1.00 0.00 C ATOM 325 CD GLU A 60 8.640 10.434 3.351 1.00 0.00 C ATOM 326 OE1 GLU A 60 8.414 11.166 4.339 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.728 10.326 2.747 1.00 0.00 O ATOM 0 H GLU A 60 5.968 9.155 -0.021 1.00 0.00 H new ATOM 0 HA GLU A 60 5.008 8.822 2.742 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.705 10.884 1.324 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.022 11.166 2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.092 8.991 3.698 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.864 8.851 2.131 1.00 0.00 H new ATOM 332 N ALA A 61 3.367 10.480 0.555 1.00 0.00 N ATOM 333 CA ALA A 61 2.224 11.309 0.171 1.00 0.00 C ATOM 334 C ALA A 61 0.826 10.789 0.512 1.00 0.00 C ATOM 335 O ALA A 61 -0.107 11.000 -0.255 1.00 0.00 O ATOM 336 CB ALA A 61 2.308 11.576 -1.337 1.00 0.00 C ATOM 0 H ALA A 61 3.860 10.136 -0.269 1.00 0.00 H new ATOM 0 HA ALA A 61 2.319 12.207 0.782 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.464 12.193 -1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.239 12.096 -1.563 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.281 10.629 -1.876 1.00 0.00 H new ATOM 342 N GLU A 62 0.648 10.143 1.660 1.00 0.00 N ATOM 343 CA GLU A 62 -0.614 9.828 2.323 1.00 0.00 C ATOM 344 C GLU A 62 -1.506 8.830 1.569 1.00 0.00 C ATOM 345 O GLU A 62 -2.567 8.455 2.061 1.00 0.00 O ATOM 346 CB GLU A 62 -1.380 11.110 2.724 1.00 0.00 C ATOM 347 CG GLU A 62 -0.741 12.487 2.516 1.00 0.00 C ATOM 348 CD GLU A 62 -1.764 13.616 2.637 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.708 13.610 1.809 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.599 14.452 3.547 1.00 0.00 O ATOM 0 H GLU A 62 1.446 9.799 2.194 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.332 9.302 3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.324 11.106 2.179 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.623 11.023 3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.050 12.634 3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.273 12.525 1.532 1.00 0.00 H new ATOM 355 N LYS A 63 -1.083 8.429 0.369 1.00 0.00 N ATOM 356 CA LYS A 63 -1.771 7.514 -0.519 1.00 0.00 C ATOM 357 C LYS A 63 -0.854 7.150 -1.682 1.00 0.00 C ATOM 358 O LYS A 63 -0.040 7.974 -2.099 1.00 0.00 O ATOM 359 CB LYS A 63 -3.047 8.179 -1.042 1.00 0.00 C ATOM 360 CG LYS A 63 -2.675 9.465 -1.794 1.00 0.00 C ATOM 361 CD LYS A 63 -3.745 10.543 -1.593 1.00 0.00 C ATOM 362 CE LYS A 63 -3.527 11.208 -0.223 1.00 0.00 C ATOM 363 NZ LYS A 63 -4.143 12.542 -0.094 1.00 0.00 N ATOM 0 H LYS A 63 -0.201 8.757 -0.024 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.038 6.605 0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.581 7.498 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.717 8.409 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.712 9.832 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.564 9.251 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -3.685 11.287 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.740 10.101 -1.644 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.931 10.557 0.553 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.456 11.295 -0.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.827 12.986 0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.859 13.135 -0.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -5.179 12.447 -0.083 1.00 0.00 H new ATOM 373 N CYS A 64 -0.958 5.917 -2.181 1.00 0.00 N ATOM 374 CA CYS A 64 -0.331 5.525 -3.438 1.00 0.00 C ATOM 375 C CYS A 64 -1.451 5.331 -4.472 1.00 0.00 C ATOM 376 O CYS A 64 -2.558 5.843 -4.306 1.00 0.00 O ATOM 377 CB CYS A 64 0.602 4.319 -3.200 1.00 0.00 C ATOM 378 SG CYS A 64 -0.318 2.791 -2.975 1.00 0.00 S ATOM 0 H CYS A 64 -1.478 5.167 -1.725 1.00 0.00 H new ATOM 0 HA CYS A 64 0.331 6.288 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.280 4.213 -4.047 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.217 4.505 -2.320 1.00 0.00 H new ATOM 382 N SER A 65 -1.211 4.582 -5.540 1.00 0.00 N ATOM 383 CA SER A 65 -2.281 4.180 -6.454 1.00 0.00 C ATOM 384 C SER A 65 -1.950 2.821 -7.054 1.00 0.00 C ATOM 385 O SER A 65 -1.811 2.675 -8.265 1.00 0.00 O ATOM 386 CB SER A 65 -2.511 5.263 -7.512 1.00 0.00 C ATOM 387 OG SER A 65 -3.127 6.393 -6.921 1.00 0.00 O ATOM 0 H SER A 65 -0.286 4.239 -5.798 1.00 0.00 H new ATOM 0 HA SER A 65 -3.221 4.075 -5.912 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.561 5.550 -7.963 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.139 4.873 -8.313 1.00 0.00 H new ATOM 0 HG SER A 65 -3.086 6.315 -5.945 1.00 0.00 H new ATOM 392 N CYS A 66 -1.803 1.834 -6.166 1.00 0.00 N ATOM 393 CA CYS A 66 -1.459 0.463 -6.538 1.00 0.00 C ATOM 394 C CYS A 66 -2.126 -0.565 -5.616 1.00 0.00 C ATOM 395 O CYS A 66 -2.833 -1.460 -6.067 1.00 0.00 O ATOM 396 CB CYS A 66 0.067 0.368 -6.734 1.00 0.00 C ATOM 397 SG CYS A 66 1.057 -0.247 -5.342 1.00 0.00 S ATOM 0 H CYS A 66 -1.921 1.967 -5.162 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.883 0.190 -7.504 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.256 -0.278 -7.592 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.435 1.360 -6.995 1.00 0.00 H new ATOM 401 N CYS A 67 -1.994 -0.365 -4.307 1.00 0.00 N ATOM 402 CA CYS A 67 -2.732 -1.080 -3.270 1.00 0.00 C ATOM 403 C CYS A 67 -4.251 -0.925 -3.438 1.00 0.00 C ATOM 404 O CYS A 67 -5.017 -1.868 -3.241 1.00 0.00 O ATOM 405 CB CYS A 67 -2.261 -0.566 -1.901 1.00 0.00 C ATOM 406 SG CYS A 67 -0.546 -1.049 -1.681 1.00 0.00 S ATOM 0 H CYS A 67 -1.346 0.325 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.528 -2.148 -3.352 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -2.361 0.518 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.878 -0.983 -1.105 1.00 0.00 H new ATOM 410 N GLN A 68 -4.681 0.292 -3.751 1.00 0.00 N ATOM 411 CA GLN A 68 -6.069 0.699 -3.862 1.00 0.00 C ATOM 412 C GLN A 68 -6.560 0.581 -5.309 1.00 0.00 C ATOM 413 O GLN A 68 -7.763 0.539 -5.557 1.00 0.00 O ATOM 414 CB GLN A 68 -6.260 2.111 -3.273 1.00 0.00 C ATOM 415 CG GLN A 68 -5.346 3.214 -3.837 1.00 0.00 C ATOM 416 CD GLN A 68 -3.956 3.199 -3.222 1.00 0.00 C ATOM 417 OE1 GLN A 68 -3.075 2.526 -3.746 1.00 0.00 O ATOM 418 NE2 GLN A 68 -3.746 3.874 -2.100 1.00 0.00 N ATOM 0 H GLN A 68 -4.035 1.057 -3.943 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.690 0.023 -3.274 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.296 2.411 -3.432 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.105 2.056 -2.195 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.262 3.093 -4.917 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.806 4.186 -3.660 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.499 4.425 -1.688 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -2.832 3.842 -1.649 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.551 -1.052 1.668 1.00 0.00 CD HETATM 427 CD CD A 70 2.811 2.048 0.130 1.00 0.00 CD HETATM 428 CD CD A 71 0.578 -0.985 0.553 1.00 0.00 CD HETATM 429 CD CD A 72 0.853 0.584 -2.986 1.00 0.00 CD