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 Set 1.1: A 32 LYS NZ :NH3+ 173:sc= 2.02 (180deg=0.114) USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.644 USER MOD Single : A 33 SER OG : rot 180:sc= 0.286 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 63 LYS NZ :NH3+ -152:sc= 0.935 (180deg=-2.06!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.37 K(o=1.4,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 9.656 -5.172 2.899 1.00 0.00 N ATOM 2 CA LYS A 32 8.985 -3.905 2.660 1.00 0.00 C ATOM 3 C LYS A 32 8.211 -3.949 1.333 1.00 0.00 C ATOM 4 O LYS A 32 8.762 -4.315 0.301 1.00 0.00 O ATOM 5 CB LYS A 32 10.022 -2.773 2.709 1.00 0.00 C ATOM 6 CG LYS A 32 9.444 -1.364 2.504 1.00 0.00 C ATOM 7 CD LYS A 32 8.268 -1.077 3.448 1.00 0.00 C ATOM 8 CE LYS A 32 7.954 0.422 3.511 1.00 0.00 C ATOM 9 NZ LYS A 32 6.571 0.647 3.975 1.00 0.00 N ATOM 0 HA LYS A 32 8.246 -3.714 3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.530 -2.806 3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.777 -2.956 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.228 -0.624 2.667 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.113 -1.255 1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.386 -1.621 3.109 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.504 -1.443 4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.654 0.917 4.184 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.089 0.869 2.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.416 1.665 4.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.903 0.296 3.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.418 0.139 4.869 1.00 0.00 H new 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 H SER A 33 6.505 -3.166 2.204 1.00 0.00 H new 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 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 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 5.998 3.695 4.165 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 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 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 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 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 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 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 249 N GLY A 53 -1.123 6.107 -5.300 1.00 0.00 N ATOM 250 CA GLY A 53 -1.120 7.378 -4.591 1.00 0.00 C ATOM 251 C GLY A 53 0.120 8.230 -4.870 1.00 0.00 C ATOM 252 O GLY A 53 0.798 8.667 -3.942 1.00 0.00 O ATOM 0 H GLY A 53 -0.842 5.322 -4.712 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.009 7.943 -4.870 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.187 7.188 -3.520 1.00 0.00 H new ATOM 256 N GLY A 54 0.408 8.480 -6.150 1.00 0.00 N ATOM 257 CA GLY A 54 1.615 9.165 -6.613 1.00 0.00 C ATOM 258 C GLY A 54 1.880 10.513 -5.932 1.00 0.00 C ATOM 259 O GLY A 54 3.028 10.858 -5.667 1.00 0.00 O ATOM 0 H GLY A 54 -0.210 8.203 -6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.473 8.514 -6.448 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.538 9.324 -7.689 1.00 0.00 H new ATOM 263 N GLU A 55 0.821 11.284 -5.663 1.00 0.00 N ATOM 264 CA GLU A 55 0.923 12.620 -5.085 1.00 0.00 C ATOM 265 C GLU A 55 1.270 12.571 -3.587 1.00 0.00 C ATOM 266 O GLU A 55 2.219 13.212 -3.143 1.00 0.00 O ATOM 267 CB GLU A 55 -0.398 13.361 -5.334 1.00 0.00 C ATOM 268 CG GLU A 55 -0.697 13.511 -6.836 1.00 0.00 C ATOM 269 CD GLU A 55 -2.027 14.207 -7.082 1.00 0.00 C ATOM 270 OE1 GLU A 55 -3.054 13.590 -6.726 1.00 0.00 O ATOM 271 OE2 GLU A 55 -1.989 15.335 -7.617 1.00 0.00 O ATOM 0 H GLU A 55 -0.139 10.991 -5.844 1.00 0.00 H new ATOM 0 HA GLU A 55 1.740 13.158 -5.566 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -1.214 12.821 -4.854 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -0.354 14.347 -4.872 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.103 14.079 -7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.710 12.527 -7.304 1.00 0.00 H new ATOM 276 N ALA A 56 0.472 11.825 -2.814 1.00 0.00 N ATOM 277 CA ALA A 56 0.611 11.671 -1.365 1.00 0.00 C ATOM 278 C ALA A 56 -0.357 10.605 -0.832 1.00 0.00 C ATOM 279 O ALA A 56 0.069 9.619 -0.238 1.00 0.00 O ATOM 280 CB ALA A 56 0.365 13.016 -0.666 1.00 0.00 C ATOM 0 H ALA A 56 -0.313 11.296 -3.194 1.00 0.00 H new ATOM 0 HA ALA A 56 1.628 11.342 -1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.471 12.891 0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.091 13.748 -1.019 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.642 13.365 -0.894 1.00 0.00 H new ATOM 286 N ALA A 57 -1.663 10.834 -1.043 1.00 0.00 N ATOM 287 CA ALA A 57 -2.795 9.952 -0.735 1.00 0.00 C ATOM 288 C ALA A 57 -2.539 8.906 0.359 1.00 0.00 C ATOM 289 O ALA A 57 -2.530 7.700 0.129 1.00 0.00 O ATOM 290 CB ALA A 57 -3.273 9.304 -2.019 1.00 0.00 C ATOM 0 H ALA A 57 -1.976 11.708 -1.466 1.00 0.00 H new ATOM 0 HA ALA A 57 -3.571 10.585 -0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.115 8.646 -1.803 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.587 10.076 -2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -2.461 8.723 -2.458 1.00 0.00 H new ATOM 296 N GLU A 58 -2.334 9.433 1.560 1.00 0.00 N ATOM 297 CA GLU A 58 -2.033 8.747 2.809 1.00 0.00 C ATOM 298 C GLU A 58 -1.074 7.542 2.688 1.00 0.00 C ATOM 299 O GLU A 58 -1.173 6.580 3.452 1.00 0.00 O ATOM 300 CB GLU A 58 -3.359 8.348 3.447 1.00 0.00 C ATOM 301 CG GLU A 58 -4.232 9.527 3.909 1.00 0.00 C ATOM 302 CD GLU A 58 -5.341 9.030 4.824 1.00 0.00 C ATOM 303 OE1 GLU A 58 -6.046 8.074 4.435 1.00 0.00 O ATOM 304 OE2 GLU A 58 -5.436 9.499 5.980 1.00 0.00 O ATOM 0 H GLU A 58 -2.378 10.443 1.696 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.478 9.442 3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.926 7.753 2.731 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.155 7.707 4.305 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.619 10.260 4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.662 10.032 3.044 1.00 0.00 H new ATOM 309 N ALA A 59 -0.112 7.607 1.764 1.00 0.00 N ATOM 310 CA ALA A 59 0.793 6.505 1.441 1.00 0.00 C ATOM 311 C ALA A 59 1.458 5.874 2.672 1.00 0.00 C ATOM 312 O ALA A 59 1.615 4.661 2.710 1.00 0.00 O ATOM 313 CB ALA A 59 1.838 6.982 0.428 1.00 0.00 C ATOM 0 H ALA A 59 0.062 8.445 1.209 1.00 0.00 H new ATOM 0 HA ALA A 59 0.190 5.710 1.002 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.513 6.161 0.187 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.338 7.319 -0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.409 7.807 0.855 1.00 0.00 H new ATOM 319 N GLU A 60 1.843 6.706 3.644 1.00 0.00 N ATOM 320 CA GLU A 60 2.459 6.428 4.934 1.00 0.00 C ATOM 321 C GLU A 60 1.531 5.904 6.040 1.00 0.00 C ATOM 322 O GLU A 60 2.014 5.389 7.044 1.00 0.00 O ATOM 323 CB GLU A 60 3.160 7.729 5.360 1.00 0.00 C ATOM 324 CG GLU A 60 4.484 7.422 6.059 1.00 0.00 C ATOM 325 CD GLU A 60 5.248 8.677 6.465 1.00 0.00 C ATOM 326 OE1 GLU A 60 4.589 9.602 6.986 1.00 0.00 O ATOM 327 OE2 GLU A 60 6.476 8.687 6.235 1.00 0.00 O ATOM 0 H GLU A 60 1.712 7.710 3.525 1.00 0.00 H new ATOM 0 HA GLU A 60 3.146 5.592 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.340 8.354 4.486 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.512 8.295 6.029 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.289 6.819 6.946 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.108 6.822 5.396 1.00 0.00 H new ATOM 332 N ALA A 61 0.211 6.059 5.911 1.00 0.00 N ATOM 333 CA ALA A 61 -0.670 5.991 7.077 1.00 0.00 C ATOM 334 C ALA A 61 -1.095 4.578 7.500 1.00 0.00 C ATOM 335 O ALA A 61 -1.869 4.446 8.443 1.00 0.00 O ATOM 336 CB ALA A 61 -1.885 6.885 6.832 1.00 0.00 C ATOM 0 H ALA A 61 -0.265 6.230 5.025 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.086 6.350 7.924 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.549 6.842 7.696 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.556 7.913 6.679 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -2.419 6.539 5.947 1.00 0.00 H new ATOM 342 N GLU A 62 -0.623 3.530 6.816 1.00 0.00 N ATOM 343 CA GLU A 62 -0.826 2.128 7.203 1.00 0.00 C ATOM 344 C GLU A 62 -2.253 1.591 6.964 1.00 0.00 C ATOM 345 O GLU A 62 -2.593 0.497 7.417 1.00 0.00 O ATOM 346 CB GLU A 62 -0.329 1.882 8.637 1.00 0.00 C ATOM 347 CG GLU A 62 1.014 2.586 8.896 1.00 0.00 C ATOM 348 CD GLU A 62 1.706 2.064 10.149 1.00 0.00 C ATOM 349 OE1 GLU A 62 1.343 2.548 11.242 1.00 0.00 O ATOM 350 OE2 GLU A 62 2.571 1.177 9.987 1.00 0.00 O ATOM 0 H GLU A 62 -0.078 3.634 5.960 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.213 1.537 6.522 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.073 2.242 9.348 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -0.218 0.811 8.806 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.668 2.444 8.036 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.847 3.658 8.996 1.00 0.00 H new ATOM 355 N LYS A 63 -3.091 2.341 6.237 1.00 0.00 N ATOM 356 CA LYS A 63 -4.524 2.040 6.115 1.00 0.00 C ATOM 357 C LYS A 63 -5.204 2.493 4.813 1.00 0.00 C ATOM 358 O LYS A 63 -6.244 3.146 4.853 1.00 0.00 O ATOM 359 CB LYS A 63 -5.260 2.507 7.382 1.00 0.00 C ATOM 360 CG LYS A 63 -5.064 3.982 7.784 1.00 0.00 C ATOM 361 CD LYS A 63 -5.908 4.999 7.001 1.00 0.00 C ATOM 362 CE LYS A 63 -5.812 6.397 7.623 1.00 0.00 C ATOM 363 NZ LYS A 63 -6.605 7.377 6.851 1.00 0.00 N ATOM 0 H LYS A 63 -2.797 3.169 5.719 1.00 0.00 H new ATOM 0 HA LYS A 63 -4.597 0.955 6.034 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -6.326 2.330 7.243 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.939 1.881 8.214 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -5.294 4.085 8.844 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -4.012 4.237 7.660 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -5.570 5.035 5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -6.949 4.676 6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -6.169 6.366 8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.769 6.713 7.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -6.187 8.323 6.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -6.604 7.110 5.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -7.583 7.388 7.205 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 H CYS A 64 -3.849 1.547 3.520 1.00 0.00 H new 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 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 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 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 TER 425 GLN A 68 HETATM 426 CD CD A 69 1.749 -0.572 -3.483 1.00 0.00 CD HETATM 427 CD CD A 70 -0.554 0.976 -0.728 1.00 0.00 CD HETATM 428 CD CD A 71 -1.060 -2.667 -1.496 1.00 0.00 CD HETATM 429 CD CD A 72 -4.162 -0.380 -1.394 1.00 0.00 CD