USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 112 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 SER OG : rot 180:sc= 0.286 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= -0.108 USER MOD Set 1.3: A 35 CYS SG : rot 165:sc= 0 USER MOD Set 1.4: A 37 CYS SG : rot 180:sc= -0.108 USER MOD Set 1.5: A 38 CYS SG : rot 180:sc= 0.0659 USER MOD Set 1.6: A 42 CYS SG : rot -161:sc= -2.05! USER MOD Set 1.7: A 45 CYS SG : rot 74:sc= -2.1! USER MOD Set 1.8: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 1.9: A 51 CYS SG : rot 72:sc= 0.262 USER MOD Set 1.10: A 64 CYS SG : rot -62:sc= 0.521 USER MOD Set 1.11: A 66 CYS SG : rot 180:sc= -0.0645 USER MOD Set 1.12: A 67 CYS SG : rot 180:sc= -2.27 USER MOD Single : A 36 SER OG : rot 11:sc= 0.795 USER MOD Single : A 44 LYS NZ :NH3+ -137:sc= 1.5 (180deg=0.205!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 176:sc= 1.19 (180deg=1.04) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.17 K(o=1.2,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 6.919 -3.607 1.383 1.00 0.00 N ATOM 20 CA SER A 33 5.955 -3.811 0.304 1.00 0.00 C ATOM 21 C SER A 33 6.333 -3.151 -1.033 1.00 0.00 C ATOM 22 O SER A 33 6.661 -3.823 -2.010 1.00 0.00 O ATOM 23 CB SER A 33 4.570 -3.359 0.821 1.00 0.00 C ATOM 24 OG SER A 33 4.386 -1.952 0.843 1.00 0.00 O ATOM 0 HA SER A 33 5.943 -4.872 0.053 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.798 -3.805 0.194 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.427 -3.748 1.829 1.00 0.00 H new ATOM 0 HG SER A 33 3.489 -1.745 1.179 1.00 0.00 H new ATOM 29 N CYS A 34 6.227 -1.824 -1.046 1.00 0.00 N ATOM 30 CA CYS A 34 6.114 -0.914 -2.193 1.00 0.00 C ATOM 31 C CYS A 34 5.558 0.435 -1.722 1.00 0.00 C ATOM 32 O CYS A 34 5.977 1.491 -2.188 1.00 0.00 O ATOM 33 CB CYS A 34 5.247 -1.520 -3.323 1.00 0.00 C ATOM 34 SG CYS A 34 3.608 -2.078 -2.752 1.00 0.00 S ATOM 0 H CYS A 34 6.217 -1.304 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 34 7.108 -0.760 -2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.117 -0.777 -4.110 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.777 -2.364 -3.766 1.00 0.00 H new ATOM 0 HG CYS A 34 2.943 -2.570 -3.755 1.00 0.00 H new ATOM 38 N CYS A 35 4.631 0.363 -0.769 1.00 0.00 N ATOM 39 CA CYS A 35 3.865 1.445 -0.172 1.00 0.00 C ATOM 40 C CYS A 35 4.162 1.597 1.332 1.00 0.00 C ATOM 41 O CYS A 35 5.152 1.092 1.871 1.00 0.00 O ATOM 42 CB CYS A 35 2.409 1.012 -0.333 1.00 0.00 C ATOM 43 SG CYS A 35 1.599 1.368 -1.889 1.00 0.00 S ATOM 0 H CYS A 35 4.377 -0.537 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 35 4.105 2.398 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.360 -0.064 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.830 1.483 0.461 1.00 0.00 H new ATOM 0 HG CYS A 35 0.505 0.672 -1.978 1.00 0.00 H new ATOM 47 N SER A 36 3.260 2.256 2.064 1.00 0.00 N ATOM 48 CA SER A 36 3.167 2.196 3.521 1.00 0.00 C ATOM 49 C SER A 36 1.697 2.272 4.003 1.00 0.00 C ATOM 50 O SER A 36 1.409 2.899 5.020 1.00 0.00 O ATOM 51 CB SER A 36 4.064 3.311 4.075 1.00 0.00 C ATOM 52 OG SER A 36 5.419 2.986 3.815 1.00 0.00 O ATOM 0 H SER A 36 2.555 2.863 1.645 1.00 0.00 H new ATOM 0 HA SER A 36 3.520 1.238 3.902 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.810 4.264 3.611 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.903 3.426 5.147 1.00 0.00 H new ATOM 0 HG SER A 36 5.460 2.222 3.202 1.00 0.00 H new ATOM 57 N CYS A 37 0.768 1.641 3.261 1.00 0.00 N ATOM 58 CA CYS A 37 -0.684 1.636 3.525 1.00 0.00 C ATOM 59 C CYS A 37 -1.368 0.257 3.468 1.00 0.00 C ATOM 60 O CYS A 37 -2.601 0.162 3.564 1.00 0.00 O ATOM 61 CB CYS A 37 -1.407 2.669 2.651 1.00 0.00 C ATOM 62 SG CYS A 37 -0.876 2.832 0.924 1.00 0.00 S ATOM 0 H CYS A 37 1.016 1.101 2.432 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.775 1.927 4.571 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.469 2.426 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.302 3.644 3.128 1.00 0.00 H new ATOM 0 HG CYS A 37 -1.591 3.744 0.334 1.00 0.00 H new ATOM 66 N CYS A 38 -0.562 -0.791 3.324 1.00 0.00 N ATOM 67 CA CYS A 38 -0.865 -2.162 2.955 1.00 0.00 C ATOM 68 C CYS A 38 0.426 -2.955 3.236 1.00 0.00 C ATOM 69 O CYS A 38 1.483 -2.324 3.329 1.00 0.00 O ATOM 70 CB CYS A 38 -1.336 -2.166 1.512 1.00 0.00 C ATOM 71 SG CYS A 38 -0.297 -1.240 0.371 1.00 0.00 S ATOM 0 H CYS A 38 0.439 -0.680 3.484 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.672 -2.630 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.397 -3.199 1.168 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.346 -1.757 1.474 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.794 -1.316 -0.828 1.00 0.00 H new ATOM 75 N PRO A 39 0.345 -4.276 3.470 1.00 0.00 N ATOM 76 CA PRO A 39 1.311 -4.993 4.297 1.00 0.00 C ATOM 77 C PRO A 39 2.690 -5.158 3.639 1.00 0.00 C ATOM 78 O PRO A 39 3.683 -4.581 4.076 1.00 0.00 O ATOM 79 CB PRO A 39 0.632 -6.338 4.617 1.00 0.00 C ATOM 80 CG PRO A 39 -0.400 -6.548 3.503 1.00 0.00 C ATOM 81 CD PRO A 39 -0.782 -5.128 3.116 1.00 0.00 C ATOM 0 HA PRO A 39 1.547 -4.431 5.201 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.359 -7.150 4.637 1.00 0.00 H new ATOM 0 HB3 PRO A 39 0.154 -6.314 5.596 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.022 -7.096 2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.262 -7.116 3.853 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.996 -5.063 2.049 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.684 -4.814 3.641 1.00 0.00 H new ATOM 86 N ALA A 40 2.745 -5.999 2.609 1.00 0.00 N ATOM 87 CA ALA A 40 3.949 -6.508 1.958 1.00 0.00 C ATOM 88 C ALA A 40 3.595 -7.259 0.676 1.00 0.00 C ATOM 89 O ALA A 40 4.224 -7.057 -0.359 1.00 0.00 O ATOM 90 CB ALA A 40 4.761 -7.373 2.914 1.00 0.00 C ATOM 0 H ALA A 40 1.896 -6.366 2.180 1.00 0.00 H new ATOM 0 HA ALA A 40 4.574 -5.659 1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.652 -7.740 2.405 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.056 -6.780 3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.157 -8.219 3.242 1.00 0.00 H new ATOM 96 N GLU A 41 2.564 -8.099 0.756 1.00 0.00 N ATOM 97 CA GLU A 41 2.152 -9.036 -0.265 1.00 0.00 C ATOM 98 C GLU A 41 0.692 -8.824 -0.678 1.00 0.00 C ATOM 99 O GLU A 41 0.138 -9.709 -1.328 1.00 0.00 O ATOM 100 CB GLU A 41 2.416 -10.464 0.251 1.00 0.00 C ATOM 101 CG GLU A 41 1.552 -10.901 1.456 1.00 0.00 C ATOM 102 CD GLU A 41 1.904 -10.214 2.770 1.00 0.00 C ATOM 103 OE1 GLU A 41 1.426 -9.071 2.947 1.00 0.00 O ATOM 104 OE2 GLU A 41 2.665 -10.819 3.552 1.00 0.00 O ATOM 0 H GLU A 41 1.968 -8.139 1.583 1.00 0.00 H new ATOM 0 HA GLU A 41 2.735 -8.871 -1.171 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.250 -11.165 -0.567 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.467 -10.543 0.530 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.505 -10.703 1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.652 -11.979 1.586 1.00 0.00 H new ATOM 109 N CYS A 42 0.059 -7.675 -0.355 1.00 0.00 N ATOM 110 CA CYS A 42 -1.265 -7.354 -0.883 1.00 0.00 C ATOM 111 C CYS A 42 -1.462 -7.722 -2.366 1.00 0.00 C ATOM 112 O CYS A 42 -1.060 -7.001 -3.290 1.00 0.00 O ATOM 113 CB CYS A 42 -1.567 -5.874 -0.714 1.00 0.00 C ATOM 114 SG CYS A 42 -0.112 -4.922 -1.080 1.00 0.00 S ATOM 0 H CYS A 42 0.449 -6.965 0.265 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.954 -7.966 -0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.382 -5.581 -1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.898 -5.674 0.305 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.228 -3.735 -0.562 1.00 0.00 H new ATOM 118 N GLU A 43 -2.265 -8.754 -2.583 1.00 0.00 N ATOM 119 CA GLU A 43 -2.616 -9.340 -3.873 1.00 0.00 C ATOM 120 C GLU A 43 -3.132 -8.299 -4.861 1.00 0.00 C ATOM 121 O GLU A 43 -3.159 -8.509 -6.073 1.00 0.00 O ATOM 122 CB GLU A 43 -3.685 -10.422 -3.704 1.00 0.00 C ATOM 123 CG GLU A 43 -3.740 -11.026 -2.300 1.00 0.00 C ATOM 124 CD GLU A 43 -4.674 -10.257 -1.373 1.00 0.00 C ATOM 125 OE1 GLU A 43 -4.230 -9.230 -0.811 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.875 -10.580 -1.300 1.00 0.00 O ATOM 0 H GLU A 43 -2.721 -9.239 -1.810 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.699 -9.774 -4.272 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.659 -9.997 -3.944 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -3.499 -11.219 -4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.071 -12.063 -2.366 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.737 -11.038 -1.873 1.00 0.00 H new ATOM 131 N LYS A 44 -3.620 -7.192 -4.306 1.00 0.00 N ATOM 132 CA LYS A 44 -4.183 -6.105 -5.053 1.00 0.00 C ATOM 133 C LYS A 44 -3.039 -5.278 -5.637 1.00 0.00 C ATOM 134 O LYS A 44 -3.008 -5.054 -6.846 1.00 0.00 O ATOM 135 CB LYS A 44 -5.135 -5.316 -4.143 1.00 0.00 C ATOM 136 CG LYS A 44 -6.316 -6.125 -3.577 1.00 0.00 C ATOM 137 CD LYS A 44 -5.909 -6.972 -2.365 1.00 0.00 C ATOM 138 CE LYS A 44 -7.104 -7.596 -1.642 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.669 -8.131 -0.337 1.00 0.00 N ATOM 0 H LYS A 44 -3.628 -7.037 -3.298 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.784 -6.448 -5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.562 -4.908 -3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.530 -4.469 -4.704 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.117 -5.443 -3.290 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.715 -6.775 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.236 -7.764 -2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.352 -6.350 -1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.885 -6.850 -1.498 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.533 -8.394 -2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.102 -9.064 -0.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.633 -8.224 -0.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.965 -7.482 0.420 1.00 0.00 H new ATOM 149 N CYS A 45 -2.036 -4.904 -4.828 1.00 0.00 N ATOM 150 CA CYS A 45 -0.909 -4.152 -5.394 1.00 0.00 C ATOM 151 C CYS A 45 -0.143 -5.021 -6.384 1.00 0.00 C ATOM 152 O CYS A 45 0.378 -4.484 -7.360 1.00 0.00 O ATOM 153 CB CYS A 45 0.034 -3.591 -4.326 1.00 0.00 C ATOM 154 SG CYS A 45 -0.364 -1.902 -3.750 1.00 0.00 S ATOM 0 H CYS A 45 -1.981 -5.098 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.331 -3.292 -5.914 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.026 -4.262 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.049 -3.593 -4.723 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.413 -1.941 -2.984 1.00 0.00 H new ATOM 158 N ALA A 46 -0.144 -6.346 -6.180 1.00 0.00 N ATOM 159 CA ALA A 46 0.460 -7.270 -7.135 1.00 0.00 C ATOM 160 C ALA A 46 -0.106 -7.140 -8.564 1.00 0.00 C ATOM 161 O ALA A 46 0.505 -7.641 -9.506 1.00 0.00 O ATOM 162 CB ALA A 46 0.331 -8.701 -6.607 1.00 0.00 C ATOM 0 H ALA A 46 -0.557 -6.796 -5.363 1.00 0.00 H new ATOM 0 HA ALA A 46 1.514 -7.005 -7.224 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.781 -9.393 -7.318 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.843 -8.782 -5.648 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.723 -8.948 -6.478 1.00 0.00 H new ATOM 168 N LYS A 47 -1.261 -6.485 -8.742 1.00 0.00 N ATOM 169 CA LYS A 47 -1.799 -6.149 -10.055 1.00 0.00 C ATOM 170 C LYS A 47 -1.141 -4.878 -10.621 1.00 0.00 C ATOM 171 O LYS A 47 -0.457 -4.942 -11.640 1.00 0.00 O ATOM 172 CB LYS A 47 -3.323 -6.032 -9.970 1.00 0.00 C ATOM 173 CG LYS A 47 -3.890 -7.300 -9.325 1.00 0.00 C ATOM 174 CD LYS A 47 -5.393 -7.361 -9.564 1.00 0.00 C ATOM 175 CE LYS A 47 -5.979 -8.559 -8.809 1.00 0.00 C ATOM 176 NZ LYS A 47 -7.442 -8.648 -8.991 1.00 0.00 N ATOM 0 H LYS A 47 -1.849 -6.174 -7.969 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.562 -6.949 -10.756 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.600 -5.156 -9.384 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.745 -5.896 -10.966 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.408 -8.182 -9.746 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.680 -7.302 -8.255 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.864 -6.438 -9.226 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.600 -7.452 -10.630 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.510 -9.478 -9.162 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.748 -8.470 -7.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.808 -9.469 -8.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.890 -7.781 -8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.660 -8.757 -10.002 1.00 0.00 H new ATOM 186 N ASP A 48 -1.378 -3.727 -9.982 1.00 0.00 N ATOM 187 CA ASP A 48 -1.017 -2.410 -10.496 1.00 0.00 C ATOM 188 C ASP A 48 -0.630 -1.406 -9.386 1.00 0.00 C ATOM 189 O ASP A 48 -0.752 -0.196 -9.590 1.00 0.00 O ATOM 190 CB ASP A 48 -2.226 -1.907 -11.304 1.00 0.00 C ATOM 191 CG ASP A 48 -3.423 -1.586 -10.421 1.00 0.00 C ATOM 192 OD1 ASP A 48 -3.525 -2.194 -9.334 1.00 0.00 O ATOM 193 OD2 ASP A 48 -4.215 -0.712 -10.841 1.00 0.00 O ATOM 0 H ASP A 48 -1.837 -3.689 -9.072 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.125 -2.494 -11.117 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.941 -1.015 -11.862 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.510 -2.663 -12.035 1.00 0.00 H new ATOM 197 N CYS A 49 -0.186 -1.873 -8.209 1.00 0.00 N ATOM 198 CA CYS A 49 0.040 -1.004 -7.044 1.00 0.00 C ATOM 199 C CYS A 49 -1.220 -0.189 -6.693 1.00 0.00 C ATOM 200 O CYS A 49 -1.141 1.000 -6.403 1.00 0.00 O ATOM 201 CB CYS A 49 1.372 -0.236 -7.236 1.00 0.00 C ATOM 202 SG CYS A 49 2.274 0.362 -5.747 1.00 0.00 S ATOM 0 H CYS A 49 0.025 -2.856 -8.039 1.00 0.00 H new ATOM 0 HA CYS A 49 0.188 -1.580 -6.130 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.049 -0.883 -7.794 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.166 0.629 -7.867 1.00 0.00 H new ATOM 0 HG CYS A 49 3.360 0.975 -6.115 1.00 0.00 H new ATOM 206 N VAL A 50 -2.380 -0.869 -6.659 1.00 0.00 N ATOM 207 CA VAL A 50 -3.786 -0.430 -6.550 1.00 0.00 C ATOM 208 C VAL A 50 -4.085 0.953 -6.005 1.00 0.00 C ATOM 209 O VAL A 50 -5.048 1.600 -6.417 1.00 0.00 O ATOM 210 CB VAL A 50 -4.658 -1.441 -5.753 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.189 -2.500 -6.721 1.00 0.00 C ATOM 212 CG2 VAL A 50 -3.988 -1.990 -4.510 1.00 0.00 C ATOM 0 H VAL A 50 -2.348 -1.887 -6.716 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.043 -0.383 -7.608 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.513 -0.914 -5.330 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.803 -3.217 -6.175 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -5.791 -2.019 -7.492 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.352 -3.020 -7.186 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.661 -2.687 -4.011 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.071 -2.509 -4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.749 -1.170 -3.833 1.00 0.00 H new ATOM 222 N CYS A 51 -3.298 1.369 -5.036 1.00 0.00 N ATOM 223 CA CYS A 51 -3.490 2.644 -4.352 1.00 0.00 C ATOM 224 C CYS A 51 -3.133 3.799 -5.287 1.00 0.00 C ATOM 225 O CYS A 51 -3.736 4.864 -5.224 1.00 0.00 O ATOM 226 CB CYS A 51 -2.662 2.665 -3.064 1.00 0.00 C ATOM 227 SG CYS A 51 -2.357 0.990 -2.443 1.00 0.00 S ATOM 0 H CYS A 51 -2.500 0.834 -4.694 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.537 2.764 -4.075 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -1.711 3.164 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.184 3.246 -2.304 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.503 0.389 -3.217 1.00 0.00 H new ATOM 231 N LYS A 52 -2.121 3.576 -6.125 1.00 0.00 N ATOM 232 CA LYS A 52 -1.554 4.508 -7.098 1.00 0.00 C ATOM 233 C LYS A 52 -1.455 5.956 -6.586 1.00 0.00 C ATOM 234 O LYS A 52 -1.595 6.919 -7.341 1.00 0.00 O ATOM 235 CB LYS A 52 -2.302 4.349 -8.433 1.00 0.00 C ATOM 236 CG LYS A 52 -2.079 2.930 -8.988 1.00 0.00 C ATOM 237 CD LYS A 52 -2.957 2.588 -10.197 1.00 0.00 C ATOM 238 CE LYS A 52 -4.439 2.554 -9.795 1.00 0.00 C ATOM 239 NZ LYS A 52 -5.225 1.709 -10.714 1.00 0.00 N ATOM 0 H LYS A 52 -1.642 2.675 -6.143 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.509 4.250 -7.267 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.367 4.530 -8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.948 5.090 -9.150 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.032 2.822 -9.270 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.272 2.207 -8.196 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.805 3.326 -10.984 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.663 1.621 -10.605 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.533 2.174 -8.778 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.841 3.567 -9.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.207 1.651 -10.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.209 2.125 -11.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.813 0.754 -10.746 1.00 0.00 H new ATOM 373 N CYS A 64 -4.713 2.076 3.640 1.00 0.00 N ATOM 374 CA CYS A 64 -5.447 2.384 2.399 1.00 0.00 C ATOM 375 C CYS A 64 -6.810 1.706 2.348 1.00 0.00 C ATOM 376 O CYS A 64 -7.698 2.084 1.594 1.00 0.00 O ATOM 377 CB CYS A 64 -4.679 1.963 1.149 1.00 0.00 C ATOM 378 SG CYS A 64 -4.430 0.202 1.016 1.00 0.00 S ATOM 0 HA CYS A 64 -5.571 3.467 2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.218 2.312 0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -3.708 2.459 1.146 1.00 0.00 H new ATOM 0 HG CYS A 64 -3.711 -0.211 2.017 1.00 0.00 H new ATOM 382 N SER A 65 -6.894 0.551 2.993 1.00 0.00 N ATOM 383 CA SER A 65 -8.062 -0.322 3.042 1.00 0.00 C ATOM 384 C SER A 65 -8.392 -1.011 1.709 1.00 0.00 C ATOM 385 O SER A 65 -9.030 -2.061 1.727 1.00 0.00 O ATOM 386 CB SER A 65 -9.291 0.426 3.573 1.00 0.00 C ATOM 387 OG SER A 65 -10.310 -0.516 3.863 1.00 0.00 O ATOM 0 H SER A 65 -6.108 0.176 3.525 1.00 0.00 H new ATOM 0 HA SER A 65 -7.793 -1.119 3.735 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.032 0.989 4.469 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.642 1.147 2.834 1.00 0.00 H new ATOM 0 HG SER A 65 -11.100 -0.048 4.205 1.00 0.00 H new ATOM 392 N CYS A 66 -7.976 -0.439 0.572 1.00 0.00 N ATOM 393 CA CYS A 66 -8.297 -0.895 -0.775 1.00 0.00 C ATOM 394 C CYS A 66 -7.692 -2.276 -1.018 1.00 0.00 C ATOM 395 O CYS A 66 -8.325 -3.180 -1.555 1.00 0.00 O ATOM 396 CB CYS A 66 -7.899 0.208 -1.778 1.00 0.00 C ATOM 397 SG CYS A 66 -6.305 -0.005 -2.636 1.00 0.00 S ATOM 0 H CYS A 66 -7.381 0.390 0.572 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.367 -1.046 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.684 0.283 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.875 1.159 -1.246 1.00 0.00 H new ATOM 0 HG CYS A 66 -6.110 0.995 -3.444 1.00 0.00 H new ATOM 401 N CYS A 67 -6.468 -2.444 -0.519 1.00 0.00 N ATOM 402 CA CYS A 67 -5.833 -3.730 -0.357 1.00 0.00 C ATOM 403 C CYS A 67 -6.380 -4.553 0.814 1.00 0.00 C ATOM 404 O CYS A 67 -6.648 -5.748 0.693 1.00 0.00 O ATOM 405 CB CYS A 67 -4.338 -3.532 -0.144 1.00 0.00 C ATOM 406 SG CYS A 67 -3.557 -2.789 -1.538 1.00 0.00 S ATOM 0 H CYS A 67 -5.886 -1.665 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 67 -6.046 -4.287 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.178 -2.908 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.871 -4.496 0.060 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.288 -2.644 -1.298 1.00 0.00 H new ATOM 410 N GLN A 68 -6.398 -3.944 1.997 1.00 0.00 N ATOM 411 CA GLN A 68 -6.623 -4.655 3.248 1.00 0.00 C ATOM 412 C GLN A 68 -8.048 -5.218 3.314 1.00 0.00 C ATOM 413 O GLN A 68 -8.283 -6.259 3.928 1.00 0.00 O ATOM 414 CB GLN A 68 -6.309 -3.750 4.450 1.00 0.00 C ATOM 415 CG GLN A 68 -4.941 -3.044 4.359 1.00 0.00 C ATOM 416 CD GLN A 68 -4.538 -2.362 5.667 1.00 0.00 C ATOM 417 OE1 GLN A 68 -4.912 -2.798 6.747 1.00 0.00 O ATOM 418 NE2 GLN A 68 -3.770 -1.284 5.603 1.00 0.00 N ATOM 0 H GLN A 68 -6.256 -2.941 2.113 1.00 0.00 H new ATOM 0 HA GLN A 68 -5.941 -5.504 3.289 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.091 -2.996 4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.338 -4.348 5.361 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -4.179 -3.773 4.085 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.973 -2.301 3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.464 -0.929 4.697 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.485 -0.809 6.460 1.00 0.00 H new