USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=17 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 -165:sc= 0.918 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc=-0.00187 USER MOD Set 1.3: A 35 CYS SG : rot 180:sc= 0 USER MOD Set 1.4: A 37 CYS SG : rot 180:sc= 0.128 USER MOD Set 1.5: A 38 CYS SG : rot 180:sc= -0.0634 USER MOD Set 1.6: A 42 CYS SG : rot -170:sc= -1.52! USER MOD Set 1.7: A 45 CYS SG : rot 180:sc= -1.89! USER MOD Set 1.8: A 49 CYS SG : rot -42:sc= 0.0141 USER MOD Set 1.9: A 51 CYS SG : rot 180:sc= 0.207 USER MOD Set 1.10: A 64 CYS SG : rot 10:sc= 1.02 USER MOD Set 1.11: A 66 CYS SG : rot 180:sc= -0.703 USER MOD Set 1.12: A 67 CYS SG : rot 180:sc= -1.95 USER MOD Set 1.13: A 68 GLN : amide:sc= 3.57 K(o=-0.27,f=-10!) USER MOD Single : A 36 SER OG : rot -26:sc= 0.53 USER MOD Single : A 44 LYS NZ :NH3+ -178:sc= 2.4 (180deg=2.38) USER MOD Single : A 47 LYS NZ :NH3+ 170:sc= 1.36 (180deg=1.27) USER MOD Single : A 52 LYS NZ :NH3+ -136:sc= 1.22 (180deg=-1.79!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 33 6.351 -3.666 1.335 1.00 0.00 N ATOM 20 CA SER A 33 5.258 -3.980 0.412 1.00 0.00 C ATOM 21 C SER A 33 5.446 -3.441 -1.008 1.00 0.00 C ATOM 22 O SER A 33 5.711 -4.180 -1.954 1.00 0.00 O ATOM 23 CB SER A 33 3.933 -3.530 1.063 1.00 0.00 C ATOM 24 OG SER A 33 3.621 -2.156 0.922 1.00 0.00 O ATOM 0 HA SER A 33 5.245 -5.059 0.256 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.120 -4.115 0.633 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.971 -3.769 2.126 1.00 0.00 H new ATOM 0 HG SER A 33 2.905 -1.917 1.547 1.00 0.00 H new ATOM 29 N CYS A 34 5.261 -2.134 -1.147 1.00 0.00 N ATOM 30 CA CYS A 34 5.243 -1.399 -2.403 1.00 0.00 C ATOM 31 C CYS A 34 5.152 0.084 -2.049 1.00 0.00 C ATOM 32 O CYS A 34 6.115 0.845 -2.185 1.00 0.00 O ATOM 33 CB CYS A 34 4.077 -1.915 -3.277 1.00 0.00 C ATOM 34 SG CYS A 34 3.698 -0.690 -4.509 1.00 0.00 S ATOM 0 H CYS A 34 5.111 -1.526 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 34 6.144 -1.548 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.350 -2.857 -3.753 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.201 -2.112 -2.659 1.00 0.00 H new ATOM 0 HG CYS A 34 2.719 -1.112 -5.253 1.00 0.00 H new ATOM 38 N CYS A 35 4.026 0.443 -1.443 1.00 0.00 N ATOM 39 CA CYS A 35 3.798 1.729 -0.798 1.00 0.00 C ATOM 40 C CYS A 35 4.238 1.658 0.683 1.00 0.00 C ATOM 41 O CYS A 35 5.185 0.941 1.010 1.00 0.00 O ATOM 42 CB CYS A 35 2.296 1.988 -0.854 1.00 0.00 C ATOM 43 SG CYS A 35 1.364 1.943 -2.393 1.00 0.00 S ATOM 0 H CYS A 35 3.218 -0.177 -1.386 1.00 0.00 H new ATOM 0 HA CYS A 35 4.363 2.518 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.830 1.264 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.133 2.974 -0.419 1.00 0.00 H new ATOM 0 HG CYS A 35 0.112 2.196 -2.150 1.00 0.00 H new ATOM 47 N SER A 36 3.504 2.342 1.577 1.00 0.00 N ATOM 48 CA SER A 36 3.336 1.971 2.985 1.00 0.00 C ATOM 49 C SER A 36 1.866 1.752 3.424 1.00 0.00 C ATOM 50 O SER A 36 1.657 1.202 4.500 1.00 0.00 O ATOM 51 CB SER A 36 4.021 2.996 3.898 1.00 0.00 C ATOM 52 OG SER A 36 4.029 2.500 5.224 1.00 0.00 O ATOM 0 H SER A 36 2.998 3.192 1.329 1.00 0.00 H new ATOM 0 HA SER A 36 3.819 0.999 3.087 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.040 3.180 3.559 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.494 3.949 3.856 1.00 0.00 H new ATOM 0 HG SER A 36 3.281 1.879 5.346 1.00 0.00 H new ATOM 57 N CYS A 37 0.835 2.128 2.637 1.00 0.00 N ATOM 58 CA CYS A 37 -0.590 2.005 3.041 1.00 0.00 C ATOM 59 C CYS A 37 -1.150 0.570 3.125 1.00 0.00 C ATOM 60 O CYS A 37 -2.366 0.361 3.256 1.00 0.00 O ATOM 61 CB CYS A 37 -1.540 2.893 2.203 1.00 0.00 C ATOM 62 SG CYS A 37 -1.124 3.252 0.476 1.00 0.00 S ATOM 0 H CYS A 37 0.962 2.525 1.706 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.565 2.374 4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.523 2.421 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.639 3.847 2.721 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.046 4.006 -0.045 1.00 0.00 H new ATOM 66 N CYS A 38 -0.290 -0.429 2.995 1.00 0.00 N ATOM 67 CA CYS A 38 -0.650 -1.777 2.636 1.00 0.00 C ATOM 68 C CYS A 38 0.548 -2.685 2.948 1.00 0.00 C ATOM 69 O CYS A 38 1.691 -2.237 2.848 1.00 0.00 O ATOM 70 CB CYS A 38 -1.146 -1.756 1.195 1.00 0.00 C ATOM 71 SG CYS A 38 -0.190 -0.748 0.022 1.00 0.00 S ATOM 0 H CYS A 38 0.712 -0.310 3.144 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.475 -2.196 3.213 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.166 -2.782 0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.175 -1.397 1.194 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.728 -0.829 -1.159 1.00 0.00 H new ATOM 75 N PRO A 39 0.278 -3.917 3.410 1.00 0.00 N ATOM 76 CA PRO A 39 1.052 -4.599 4.440 1.00 0.00 C ATOM 77 C PRO A 39 2.491 -4.904 4.029 1.00 0.00 C ATOM 78 O PRO A 39 3.447 -4.502 4.683 1.00 0.00 O ATOM 79 CB PRO A 39 0.271 -5.895 4.731 1.00 0.00 C ATOM 80 CG PRO A 39 -0.616 -6.118 3.506 1.00 0.00 C ATOM 81 CD PRO A 39 -0.888 -4.697 3.035 1.00 0.00 C ATOM 0 HA PRO A 39 1.159 -3.960 5.317 1.00 0.00 H new ATOM 0 HB2 PRO A 39 0.948 -6.736 4.884 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.327 -5.798 5.637 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.112 -6.710 2.742 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.536 -6.644 3.761 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.046 -4.668 1.957 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -1.789 -4.298 3.500 1.00 0.00 H new ATOM 86 N ALA A 40 2.603 -5.691 2.963 1.00 0.00 N ATOM 87 CA ALA A 40 3.780 -6.433 2.520 1.00 0.00 C ATOM 88 C ALA A 40 3.352 -7.372 1.394 1.00 0.00 C ATOM 89 O ALA A 40 3.943 -7.375 0.318 1.00 0.00 O ATOM 90 CB ALA A 40 4.444 -7.174 3.674 1.00 0.00 C ATOM 0 H ALA A 40 1.811 -5.838 2.337 1.00 0.00 H new ATOM 0 HA ALA A 40 4.536 -5.744 2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.316 -7.714 3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.755 -6.458 4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.736 -7.880 4.108 1.00 0.00 H new ATOM 96 N GLU A 41 2.232 -8.067 1.617 1.00 0.00 N ATOM 97 CA GLU A 41 1.733 -9.099 0.740 1.00 0.00 C ATOM 98 C GLU A 41 0.457 -8.642 0.030 1.00 0.00 C ATOM 99 O GLU A 41 -0.335 -9.498 -0.365 1.00 0.00 O ATOM 100 CB GLU A 41 1.472 -10.370 1.570 1.00 0.00 C ATOM 101 CG GLU A 41 2.638 -10.759 2.496 1.00 0.00 C ATOM 102 CD GLU A 41 3.967 -10.888 1.765 1.00 0.00 C ATOM 103 OE1 GLU A 41 4.022 -11.718 0.834 1.00 0.00 O ATOM 104 OE2 GLU A 41 4.897 -10.155 2.164 1.00 0.00 O ATOM 0 H GLU A 41 1.643 -7.914 2.435 1.00 0.00 H new ATOM 0 HA GLU A 41 2.475 -9.312 -0.030 1.00 0.00 H new ATOM 0 HB2 GLU A 41 0.576 -10.221 2.173 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.266 -11.199 0.893 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.734 -10.010 3.282 1.00 0.00 H new ATOM 0 HG3 GLU A 41 2.406 -11.706 2.984 1.00 0.00 H new ATOM 109 N CYS A 42 0.189 -7.328 -0.125 1.00 0.00 N ATOM 110 CA CYS A 42 -0.982 -6.947 -0.897 1.00 0.00 C ATOM 111 C CYS A 42 -0.978 -7.406 -2.361 1.00 0.00 C ATOM 112 O CYS A 42 -0.678 -6.665 -3.302 1.00 0.00 O ATOM 113 CB CYS A 42 -1.261 -5.466 -0.843 1.00 0.00 C ATOM 114 SG CYS A 42 0.183 -4.491 -1.192 1.00 0.00 S ATOM 0 H CYS A 42 0.742 -6.560 0.256 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.785 -7.489 -0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.044 -5.220 -1.560 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.641 -5.207 0.145 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.063 -3.242 -0.929 1.00 0.00 H new ATOM 118 N GLU A 43 -1.546 -8.579 -2.539 1.00 0.00 N ATOM 119 CA GLU A 43 -1.893 -9.210 -3.801 1.00 0.00 C ATOM 120 C GLU A 43 -2.651 -8.300 -4.766 1.00 0.00 C ATOM 121 O GLU A 43 -2.725 -8.598 -5.955 1.00 0.00 O ATOM 122 CB GLU A 43 -2.523 -10.576 -3.624 1.00 0.00 C ATOM 123 CG GLU A 43 -3.665 -10.587 -2.632 1.00 0.00 C ATOM 124 CD GLU A 43 -5.042 -10.180 -3.144 1.00 0.00 C ATOM 125 OE1 GLU A 43 -5.227 -10.111 -4.382 1.00 0.00 O ATOM 126 OE2 GLU A 43 -5.881 -9.866 -2.267 1.00 0.00 O ATOM 0 H GLU A 43 -1.799 -9.165 -1.744 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.941 -9.391 -4.301 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -2.887 -10.928 -4.589 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.759 -11.280 -3.295 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -3.743 -11.593 -2.219 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -3.402 -9.923 -1.808 1.00 0.00 H new ATOM 131 N LYS A 44 -3.210 -7.182 -4.286 1.00 0.00 N ATOM 132 CA LYS A 44 -3.771 -6.147 -5.124 1.00 0.00 C ATOM 133 C LYS A 44 -2.676 -5.315 -5.783 1.00 0.00 C ATOM 134 O LYS A 44 -2.709 -5.115 -6.998 1.00 0.00 O ATOM 135 CB LYS A 44 -4.671 -5.233 -4.295 1.00 0.00 C ATOM 136 CG LYS A 44 -6.034 -5.806 -3.915 1.00 0.00 C ATOM 137 CD LYS A 44 -5.906 -6.758 -2.735 1.00 0.00 C ATOM 138 CE LYS A 44 -7.285 -7.137 -2.195 1.00 0.00 C ATOM 139 NZ LYS A 44 -7.115 -7.941 -0.976 1.00 0.00 N ATOM 0 H LYS A 44 -3.280 -6.980 -3.289 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.356 -6.631 -5.906 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.142 -4.967 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.829 -4.309 -4.851 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -6.717 -4.995 -3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -6.464 -6.331 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.371 -7.656 -3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.317 -6.290 -1.946 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -7.864 -6.240 -1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.841 -7.701 -2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.047 -8.233 -0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.548 -8.785 -1.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.629 -7.375 -0.252 1.00 0.00 H new ATOM 149 N CYS A 45 -1.697 -4.836 -5.005 1.00 0.00 N ATOM 150 CA CYS A 45 -0.643 -4.020 -5.616 1.00 0.00 C ATOM 151 C CYS A 45 0.140 -4.850 -6.626 1.00 0.00 C ATOM 152 O CYS A 45 0.537 -4.325 -7.666 1.00 0.00 O ATOM 153 CB CYS A 45 0.286 -3.375 -4.579 1.00 0.00 C ATOM 154 SG CYS A 45 -0.271 -1.713 -4.081 1.00 0.00 S ATOM 0 H CYS A 45 -1.612 -4.989 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.128 -3.195 -6.137 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.342 -4.015 -3.698 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.293 -3.309 -4.990 1.00 0.00 H new ATOM 0 HG CYS A 45 0.554 -1.224 -3.203 1.00 0.00 H new ATOM 158 N ALA A 46 0.267 -6.148 -6.337 1.00 0.00 N ATOM 159 CA ALA A 46 0.910 -7.115 -7.219 1.00 0.00 C ATOM 160 C ALA A 46 0.233 -7.230 -8.595 1.00 0.00 C ATOM 161 O ALA A 46 0.849 -7.725 -9.534 1.00 0.00 O ATOM 162 CB ALA A 46 0.954 -8.474 -6.515 1.00 0.00 C ATOM 0 H ALA A 46 -0.080 -6.559 -5.470 1.00 0.00 H new ATOM 0 HA ALA A 46 1.921 -6.760 -7.420 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.433 -9.206 -7.166 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.522 -8.386 -5.589 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.061 -8.800 -6.289 1.00 0.00 H new ATOM 168 N LYS A 47 -1.029 -6.795 -8.726 1.00 0.00 N ATOM 169 CA LYS A 47 -1.696 -6.715 -10.022 1.00 0.00 C ATOM 170 C LYS A 47 -1.202 -5.479 -10.786 1.00 0.00 C ATOM 171 O LYS A 47 -0.634 -5.614 -11.866 1.00 0.00 O ATOM 172 CB LYS A 47 -3.220 -6.736 -9.845 1.00 0.00 C ATOM 173 CG LYS A 47 -3.598 -7.932 -8.965 1.00 0.00 C ATOM 174 CD LYS A 47 -5.069 -8.333 -9.098 1.00 0.00 C ATOM 175 CE LYS A 47 -5.441 -9.506 -8.167 1.00 0.00 C ATOM 176 NZ LYS A 47 -5.222 -9.171 -6.742 1.00 0.00 N ATOM 0 H LYS A 47 -1.606 -6.493 -7.941 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.442 -7.589 -10.621 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.560 -5.807 -9.386 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.712 -6.811 -10.815 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.970 -8.783 -9.229 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.386 -7.691 -7.923 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.700 -7.475 -8.867 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.276 -8.612 -10.131 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.486 -9.774 -8.320 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.846 -10.381 -8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.638 -9.912 -6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.201 -9.106 -6.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.672 -8.259 -6.527 1.00 0.00 H new ATOM 186 N ASP A 48 -1.415 -4.295 -10.196 1.00 0.00 N ATOM 187 CA ASP A 48 -0.986 -3.001 -10.733 1.00 0.00 C ATOM 188 C ASP A 48 -1.198 -1.851 -9.713 1.00 0.00 C ATOM 189 O ASP A 48 -2.032 -0.965 -9.928 1.00 0.00 O ATOM 190 CB ASP A 48 -1.708 -2.778 -12.078 1.00 0.00 C ATOM 191 CG ASP A 48 -1.455 -1.414 -12.685 1.00 0.00 C ATOM 192 OD1 ASP A 48 -0.413 -0.804 -12.374 1.00 0.00 O ATOM 193 OD2 ASP A 48 -2.397 -0.897 -13.326 1.00 0.00 O ATOM 0 H ASP A 48 -1.905 -4.211 -9.306 1.00 0.00 H new ATOM 0 HA ASP A 48 0.089 -3.004 -10.915 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.388 -3.545 -12.784 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.780 -2.907 -11.931 1.00 0.00 H new ATOM 197 N CYS A 49 -0.463 -1.869 -8.586 1.00 0.00 N ATOM 198 CA CYS A 49 -0.471 -0.827 -7.535 1.00 0.00 C ATOM 199 C CYS A 49 -1.833 -0.117 -7.338 1.00 0.00 C ATOM 200 O CYS A 49 -1.987 1.092 -7.516 1.00 0.00 O ATOM 201 CB CYS A 49 0.803 0.044 -7.609 1.00 0.00 C ATOM 202 SG CYS A 49 0.833 1.359 -6.351 1.00 0.00 S ATOM 0 H CYS A 49 0.176 -2.635 -8.372 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.395 -1.317 -6.564 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.680 -0.592 -7.485 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.873 0.493 -8.600 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.347 1.896 -6.256 1.00 0.00 H new ATOM 206 N VAL A 50 -2.836 -0.902 -6.923 1.00 0.00 N ATOM 207 CA VAL A 50 -4.256 -0.538 -6.792 1.00 0.00 C ATOM 208 C VAL A 50 -4.571 0.869 -6.292 1.00 0.00 C ATOM 209 O VAL A 50 -5.571 1.463 -6.689 1.00 0.00 O ATOM 210 CB VAL A 50 -5.008 -1.555 -5.897 1.00 0.00 C ATOM 211 CG1 VAL A 50 -5.442 -2.739 -6.770 1.00 0.00 C ATOM 212 CG2 VAL A 50 -4.219 -1.940 -4.652 1.00 0.00 C ATOM 0 H VAL A 50 -2.668 -1.871 -6.652 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.602 -0.561 -7.825 1.00 0.00 H new ATOM 0 HB VAL A 50 -5.907 -1.095 -5.486 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -5.974 -3.467 -6.157 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -6.099 -2.384 -7.564 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.562 -3.209 -7.210 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -4.794 -2.654 -4.063 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -3.272 -2.392 -4.947 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.025 -1.049 -4.054 1.00 0.00 H new ATOM 222 N CYS A 51 -3.750 1.376 -5.385 1.00 0.00 N ATOM 223 CA CYS A 51 -3.961 2.659 -4.725 1.00 0.00 C ATOM 224 C CYS A 51 -3.772 3.817 -5.704 1.00 0.00 C ATOM 225 O CYS A 51 -4.371 4.870 -5.535 1.00 0.00 O ATOM 226 CB CYS A 51 -2.999 2.800 -3.538 1.00 0.00 C ATOM 227 SG CYS A 51 -2.531 1.203 -2.815 1.00 0.00 S ATOM 0 H CYS A 51 -2.901 0.899 -5.080 1.00 0.00 H new ATOM 0 HA CYS A 51 -4.987 2.694 -4.359 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -2.100 3.322 -3.865 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -3.465 3.418 -2.771 1.00 0.00 H new ATOM 0 HG CYS A 51 -1.717 1.399 -1.821 1.00 0.00 H new ATOM 231 N LYS A 52 -2.864 3.632 -6.664 1.00 0.00 N ATOM 232 CA LYS A 52 -2.409 4.626 -7.640 1.00 0.00 C ATOM 233 C LYS A 52 -2.295 6.070 -7.107 1.00 0.00 C ATOM 234 O LYS A 52 -2.550 7.029 -7.833 1.00 0.00 O ATOM 235 CB LYS A 52 -3.273 4.535 -8.904 1.00 0.00 C ATOM 236 CG LYS A 52 -3.237 3.114 -9.476 1.00 0.00 C ATOM 237 CD LYS A 52 -3.913 3.100 -10.849 1.00 0.00 C ATOM 238 CE LYS A 52 -4.013 1.688 -11.433 1.00 0.00 C ATOM 239 NZ LYS A 52 -2.694 1.038 -11.569 1.00 0.00 N ATOM 0 H LYS A 52 -2.399 2.733 -6.789 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.377 4.371 -7.881 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -4.301 4.814 -8.670 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -2.913 5.243 -9.650 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.206 2.771 -9.563 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.746 2.426 -8.801 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.912 3.527 -10.764 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.352 3.735 -11.534 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.651 1.078 -10.793 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.494 1.736 -12.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.633 0.566 -12.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.944 1.755 -11.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.574 0.335 -10.812 1.00 0.00 H new ATOM 373 N CYS A 64 -4.575 2.004 3.337 1.00 0.00 N ATOM 374 CA CYS A 64 -5.440 2.522 2.267 1.00 0.00 C ATOM 375 C CYS A 64 -6.880 2.035 2.439 1.00 0.00 C ATOM 376 O CYS A 64 -7.813 2.803 2.255 1.00 0.00 O ATOM 377 CB CYS A 64 -4.913 2.157 0.868 1.00 0.00 C ATOM 378 SG CYS A 64 -4.458 0.435 0.720 1.00 0.00 S ATOM 0 HA CYS A 64 -5.427 3.609 2.349 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -5.677 2.390 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -4.046 2.777 0.639 1.00 0.00 H new ATOM 0 HG CYS A 64 -4.854 -0.211 1.776 1.00 0.00 H new ATOM 382 N SER A 65 -7.039 0.740 2.727 1.00 0.00 N ATOM 383 CA SER A 65 -8.283 -0.041 2.789 1.00 0.00 C ATOM 384 C SER A 65 -8.440 -0.942 1.556 1.00 0.00 C ATOM 385 O SER A 65 -8.938 -2.060 1.655 1.00 0.00 O ATOM 386 CB SER A 65 -9.536 0.828 2.995 1.00 0.00 C ATOM 387 OG SER A 65 -10.659 0.007 3.259 1.00 0.00 O ATOM 0 H SER A 65 -6.230 0.158 2.942 1.00 0.00 H new ATOM 0 HA SER A 65 -8.196 -0.673 3.673 1.00 0.00 H new ATOM 0 HB2 SER A 65 -9.377 1.518 3.824 1.00 0.00 H new ATOM 0 HB3 SER A 65 -9.719 1.433 2.107 1.00 0.00 H new ATOM 0 HG SER A 65 -11.451 0.569 3.390 1.00 0.00 H new ATOM 392 N CYS A 66 -7.983 -0.461 0.392 1.00 0.00 N ATOM 393 CA CYS A 66 -8.280 -1.020 -0.924 1.00 0.00 C ATOM 394 C CYS A 66 -7.589 -2.369 -1.127 1.00 0.00 C ATOM 395 O CYS A 66 -8.159 -3.324 -1.648 1.00 0.00 O ATOM 396 CB CYS A 66 -7.979 0.051 -1.993 1.00 0.00 C ATOM 397 SG CYS A 66 -6.386 -0.100 -2.863 1.00 0.00 S ATOM 0 H CYS A 66 -7.375 0.357 0.344 1.00 0.00 H new ATOM 0 HA CYS A 66 -9.339 -1.262 -1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -8.777 0.027 -2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -8.016 1.030 -1.516 1.00 0.00 H new ATOM 0 HG CYS A 66 -6.272 0.862 -3.729 1.00 0.00 H new ATOM 401 N CYS A 67 -6.349 -2.447 -0.650 1.00 0.00 N ATOM 402 CA CYS A 67 -5.607 -3.683 -0.545 1.00 0.00 C ATOM 403 C CYS A 67 -6.157 -4.617 0.544 1.00 0.00 C ATOM 404 O CYS A 67 -6.345 -5.819 0.328 1.00 0.00 O ATOM 405 CB CYS A 67 -4.139 -3.355 -0.290 1.00 0.00 C ATOM 406 SG CYS A 67 -3.384 -2.604 -1.710 1.00 0.00 S ATOM 0 H CYS A 67 -5.830 -1.633 -0.322 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.713 -4.224 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.058 -2.683 0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.601 -4.267 -0.030 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.138 -2.339 -1.450 1.00 0.00 H new ATOM 410 N GLN A 68 -6.344 -4.062 1.740 1.00 0.00 N ATOM 411 CA GLN A 68 -6.821 -4.753 2.926 1.00 0.00 C ATOM 412 C GLN A 68 -8.315 -4.489 3.162 1.00 0.00 C ATOM 413 O GLN A 68 -8.807 -4.617 4.282 1.00 0.00 O ATOM 414 CB GLN A 68 -5.921 -4.408 4.123 1.00 0.00 C ATOM 415 CG GLN A 68 -5.999 -2.958 4.617 1.00 0.00 C ATOM 416 CD GLN A 68 -5.133 -1.992 3.817 1.00 0.00 C ATOM 417 OE1 GLN A 68 -5.510 -1.583 2.725 1.00 0.00 O ATOM 418 NE2 GLN A 68 -3.984 -1.595 4.343 1.00 0.00 N ATOM 0 H GLN A 68 -6.157 -3.074 1.911 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.748 -5.831 2.782 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.179 -5.069 4.951 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -4.888 -4.625 3.852 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -7.036 -2.624 4.574 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.696 -2.923 5.663 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.691 -1.949 5.254 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -3.393 -0.935 3.838 1.00 0.00 H new