USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 2.3 (180deg=1.59) USER MOD Single : A 19 GLN : amide:sc= -0.254 K(o=-0.25,f=-2.8!) USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= -0.0152 (180deg=-0.137) USER MOD Single : A 23 ASN : amide:sc= 0.5 K(o=0.5,f=-4.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0485) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -3.381 -4.404 5.986 1.00 0.00 N ATOM 24 CA ALA A 3 -4.625 -4.090 6.687 1.00 0.00 C ATOM 25 C ALA A 3 -4.858 -2.576 6.871 1.00 0.00 C ATOM 26 O ALA A 3 -4.847 -2.044 7.982 1.00 0.00 O ATOM 27 CB ALA A 3 -4.624 -4.876 7.998 1.00 0.00 C ATOM 0 HA ALA A 3 -5.478 -4.397 6.081 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.540 -4.665 8.549 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.567 -5.943 7.782 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.764 -4.581 8.599 1.00 0.00 H new ATOM 33 N ILE A 4 -5.053 -1.894 5.746 1.00 0.00 N ATOM 34 CA ILE A 4 -5.494 -0.499 5.617 1.00 0.00 C ATOM 35 C ILE A 4 -6.492 -0.365 4.466 1.00 0.00 C ATOM 36 O ILE A 4 -6.412 -1.106 3.481 1.00 0.00 O ATOM 37 CB ILE A 4 -4.312 0.474 5.402 1.00 0.00 C ATOM 38 CG1 ILE A 4 -3.393 0.035 4.240 1.00 0.00 C ATOM 39 CG2 ILE A 4 -3.539 0.676 6.713 1.00 0.00 C ATOM 40 CD1 ILE A 4 -2.107 0.853 4.138 1.00 0.00 C ATOM 0 H ILE A 4 -4.898 -2.326 4.835 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.976 -0.227 6.556 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.724 1.439 5.105 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.136 -1.017 4.368 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.942 0.117 3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -2.710 1.364 6.544 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.206 1.090 7.469 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.151 -0.282 7.058 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.510 0.490 3.301 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.355 1.902 3.979 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.537 0.751 5.061 1.00 0.00 H new ATOM 52 N SER A 5 -7.380 0.628 4.559 1.00 0.00 N ATOM 53 CA SER A 5 -8.255 1.043 3.462 1.00 0.00 C ATOM 54 C SER A 5 -7.389 1.505 2.290 1.00 0.00 C ATOM 55 O SER A 5 -6.658 2.495 2.391 1.00 0.00 O ATOM 56 CB SER A 5 -9.161 2.200 3.900 1.00 0.00 C ATOM 57 OG SER A 5 -10.002 1.850 4.990 1.00 0.00 O ATOM 0 H SER A 5 -7.512 1.173 5.411 1.00 0.00 H new ATOM 0 HA SER A 5 -8.881 0.200 3.169 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.544 3.054 4.181 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.776 2.515 3.057 1.00 0.00 H new ATOM 0 HG SER A 5 -10.559 2.619 5.234 1.00 0.00 H new ATOM 63 N CYS A 6 -7.438 0.791 1.168 1.00 0.00 N ATOM 64 CA CYS A 6 -6.501 1.005 0.069 1.00 0.00 C ATOM 65 C CYS A 6 -6.657 2.364 -0.624 1.00 0.00 C ATOM 66 O CYS A 6 -5.707 2.823 -1.260 1.00 0.00 O ATOM 67 CB CYS A 6 -6.613 -0.143 -0.922 1.00 0.00 C ATOM 68 SG CYS A 6 -5.187 -0.273 -2.031 1.00 0.00 S ATOM 0 H CYS A 6 -8.122 0.054 0.996 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.500 1.024 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.724 -1.078 -0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.517 -0.013 -1.517 1.00 0.00 H new ATOM 73 N VAL A 7 -7.780 3.068 -0.452 1.00 0.00 N ATOM 74 CA VAL A 7 -7.895 4.467 -0.903 1.00 0.00 C ATOM 75 C VAL A 7 -6.992 5.414 -0.112 1.00 0.00 C ATOM 76 O VAL A 7 -6.291 6.226 -0.713 1.00 0.00 O ATOM 77 CB VAL A 7 -9.344 4.977 -0.862 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.206 4.123 -1.796 1.00 0.00 C ATOM 79 CG2 VAL A 7 -10.010 5.020 0.521 1.00 0.00 C ATOM 0 H VAL A 7 -8.620 2.699 -0.007 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.560 4.464 -1.940 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.279 6.017 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.235 4.481 -1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.822 4.196 -2.813 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.175 3.083 -1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.028 5.396 0.423 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.033 4.016 0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.442 5.678 1.178 1.00 0.00 H new ATOM 89 N GLY A 8 -6.973 5.255 1.215 1.00 0.00 N ATOM 90 CA GLY A 8 -6.370 6.152 2.211 1.00 0.00 C ATOM 91 C GLY A 8 -6.122 7.583 1.751 1.00 0.00 C ATOM 92 O GLY A 8 -7.070 8.309 1.448 1.00 0.00 O ATOM 0 H GLY A 8 -7.407 4.443 1.653 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.018 6.179 3.087 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.420 5.723 2.530 1.00 0.00 H new ATOM 96 N SER A 9 -4.844 7.968 1.666 1.00 0.00 N ATOM 97 CA SER A 9 -4.443 9.271 1.107 1.00 0.00 C ATOM 98 C SER A 9 -3.548 9.128 -0.146 1.00 0.00 C ATOM 99 O SER A 9 -4.012 9.498 -1.231 1.00 0.00 O ATOM 100 CB SER A 9 -3.888 10.185 2.214 1.00 0.00 C ATOM 101 OG SER A 9 -4.388 11.505 2.077 1.00 0.00 O ATOM 0 H SER A 9 -4.062 7.393 1.979 1.00 0.00 H new ATOM 0 HA SER A 9 -5.328 9.779 0.724 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.162 9.787 3.191 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.799 10.198 2.169 1.00 0.00 H new ATOM 0 HG SER A 9 -4.024 12.068 2.791 1.00 0.00 H new ATOM 107 N PRO A 10 -2.335 8.540 -0.068 1.00 0.00 N ATOM 108 CA PRO A 10 -1.517 8.173 -1.236 1.00 0.00 C ATOM 109 C PRO A 10 -2.074 6.936 -1.975 1.00 0.00 C ATOM 110 O PRO A 10 -3.131 6.424 -1.613 1.00 0.00 O ATOM 111 CB PRO A 10 -0.134 7.895 -0.644 1.00 0.00 C ATOM 112 CG PRO A 10 -0.472 7.277 0.709 1.00 0.00 C ATOM 113 CD PRO A 10 -1.660 8.115 1.152 1.00 0.00 C ATOM 0 HA PRO A 10 -1.504 8.960 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.445 7.214 -1.268 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.453 8.807 -0.538 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.727 6.221 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.361 7.347 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.331 7.535 1.786 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.333 8.975 1.736 1.00 0.00 H new ATOM 121 N GLU A 11 -1.359 6.393 -2.970 1.00 0.00 N ATOM 122 CA GLU A 11 -1.816 5.225 -3.748 1.00 0.00 C ATOM 123 C GLU A 11 -1.732 3.882 -2.987 1.00 0.00 C ATOM 124 O GLU A 11 -2.786 3.364 -2.621 1.00 0.00 O ATOM 125 CB GLU A 11 -1.154 5.187 -5.135 1.00 0.00 C ATOM 126 CG GLU A 11 -1.850 6.119 -6.137 1.00 0.00 C ATOM 127 CD GLU A 11 -1.778 7.602 -5.760 1.00 0.00 C ATOM 128 OE1 GLU A 11 -0.683 8.216 -5.808 1.00 0.00 O ATOM 129 OE2 GLU A 11 -2.819 8.205 -5.411 1.00 0.00 O ATOM 0 H GLU A 11 -0.448 6.748 -3.261 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.886 5.362 -3.906 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.106 5.473 -5.043 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.174 4.166 -5.517 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.399 5.982 -7.120 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.897 5.827 -6.223 1.00 0.00 H new ATOM 136 N CYS A 12 -0.559 3.311 -2.673 1.00 0.00 N ATOM 137 CA CYS A 12 -0.460 2.127 -1.778 1.00 0.00 C ATOM 138 C CYS A 12 0.917 1.944 -1.087 1.00 0.00 C ATOM 139 O CYS A 12 0.962 2.040 0.142 1.00 0.00 O ATOM 140 CB CYS A 12 -0.958 0.848 -2.494 1.00 0.00 C ATOM 141 SG CYS A 12 -0.834 -0.744 -1.603 1.00 0.00 S ATOM 0 H CYS A 12 0.340 3.644 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.133 2.327 -0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.004 1.001 -2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.403 0.751 -3.427 1.00 0.00 H new ATOM 146 N PRO A 13 2.056 1.757 -1.786 1.00 0.00 N ATOM 147 CA PRO A 13 3.350 1.475 -1.147 1.00 0.00 C ATOM 148 C PRO A 13 3.802 2.425 -0.012 1.00 0.00 C ATOM 149 O PRO A 13 4.280 1.907 1.004 1.00 0.00 O ATOM 150 CB PRO A 13 4.384 1.391 -2.276 1.00 0.00 C ATOM 151 CG PRO A 13 3.681 1.949 -3.511 1.00 0.00 C ATOM 152 CD PRO A 13 2.198 1.750 -3.231 1.00 0.00 C ATOM 0 HA PRO A 13 3.242 0.538 -0.601 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.276 1.970 -2.036 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.706 0.362 -2.438 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.918 3.002 -3.660 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.988 1.422 -4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.606 2.545 -3.685 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.845 0.809 -3.653 1.00 0.00 H new ATOM 160 N PRO A 14 3.620 3.764 -0.073 1.00 0.00 N ATOM 161 CA PRO A 14 4.014 4.665 1.017 1.00 0.00 C ATOM 162 C PRO A 14 3.123 4.553 2.266 1.00 0.00 C ATOM 163 O PRO A 14 3.532 4.997 3.338 1.00 0.00 O ATOM 164 CB PRO A 14 3.975 6.078 0.427 1.00 0.00 C ATOM 165 CG PRO A 14 2.909 5.955 -0.649 1.00 0.00 C ATOM 166 CD PRO A 14 3.141 4.554 -1.198 1.00 0.00 C ATOM 0 HA PRO A 14 5.007 4.397 1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.711 6.824 1.177 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.939 6.371 0.012 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.906 6.067 -0.238 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.024 6.716 -1.421 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.221 4.136 -1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.872 4.567 -2.007 1.00 0.00 H new ATOM 174 N LYS A 15 1.926 3.948 2.174 1.00 0.00 N ATOM 175 CA LYS A 15 1.032 3.727 3.328 1.00 0.00 C ATOM 176 C LYS A 15 1.141 2.334 3.962 1.00 0.00 C ATOM 177 O LYS A 15 0.653 2.164 5.078 1.00 0.00 O ATOM 178 CB LYS A 15 -0.420 4.154 3.029 1.00 0.00 C ATOM 179 CG LYS A 15 -1.126 3.346 1.927 1.00 0.00 C ATOM 180 CD LYS A 15 -2.660 3.432 2.016 1.00 0.00 C ATOM 181 CE LYS A 15 -3.223 4.585 1.196 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.605 4.195 -0.171 1.00 0.00 N ATOM 0 H LYS A 15 1.548 3.596 1.294 1.00 0.00 H new ATOM 0 HA LYS A 15 1.399 4.395 4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.002 4.072 3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.421 5.206 2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -0.802 3.710 0.952 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.820 2.302 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.095 2.495 1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.955 3.552 3.058 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.095 4.993 1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.481 5.382 1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.803 5.048 -0.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.827 3.663 -0.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.456 3.598 -0.137 1.00 0.00 H new ATOM 196 N CYS A 16 1.817 1.363 3.328 1.00 0.00 N ATOM 197 CA CYS A 16 1.996 0.011 3.890 1.00 0.00 C ATOM 198 C CYS A 16 2.649 0.032 5.294 1.00 0.00 C ATOM 199 O CYS A 16 2.219 -0.712 6.171 1.00 0.00 O ATOM 200 CB CYS A 16 2.802 -0.872 2.911 1.00 0.00 C ATOM 201 SG CYS A 16 1.915 -1.379 1.402 1.00 0.00 S ATOM 0 H CYS A 16 2.254 1.490 2.415 1.00 0.00 H new ATOM 0 HA CYS A 16 1.004 -0.422 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.702 -0.332 2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.126 -1.768 3.440 1.00 0.00 H new ATOM 206 N ARG A 17 3.625 0.923 5.536 1.00 0.00 N ATOM 207 CA ARG A 17 4.325 1.133 6.824 1.00 0.00 C ATOM 208 C ARG A 17 4.453 2.628 7.125 1.00 0.00 C ATOM 209 O ARG A 17 4.231 3.438 6.225 1.00 0.00 O ATOM 210 CB ARG A 17 5.732 0.498 6.801 1.00 0.00 C ATOM 211 CG ARG A 17 5.813 -0.893 6.160 1.00 0.00 C ATOM 212 CD ARG A 17 7.239 -1.428 6.298 1.00 0.00 C ATOM 213 NE ARG A 17 7.361 -2.821 5.831 1.00 0.00 N ATOM 214 CZ ARG A 17 8.436 -3.584 5.943 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.520 -3.206 6.549 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.488 -4.779 5.442 1.00 0.00 N ATOM 0 H ARG A 17 3.967 1.549 4.807 1.00 0.00 H new ATOM 0 HA ARG A 17 3.733 0.653 7.603 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.406 1.167 6.265 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.099 0.430 7.825 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.109 -1.571 6.643 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.532 -0.839 5.108 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.919 -0.795 5.728 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.548 -1.369 7.342 1.00 0.00 H new ATOM 0 HE ARG A 17 6.544 -3.233 5.381 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.572 -2.278 6.969 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.319 -3.837 6.605 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.683 -5.158 4.943 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.333 -5.340 5.547 1.00 0.00 H new ATOM 230 N ALA A 18 4.920 3.020 8.307 1.00 0.00 N ATOM 231 CA ALA A 18 5.232 4.413 8.658 1.00 0.00 C ATOM 232 C ALA A 18 6.288 5.074 7.734 1.00 0.00 C ATOM 233 O ALA A 18 6.297 6.299 7.579 1.00 0.00 O ATOM 234 CB ALA A 18 5.697 4.419 10.116 1.00 0.00 C ATOM 0 H ALA A 18 5.098 2.366 9.070 1.00 0.00 H new ATOM 0 HA ALA A 18 4.334 5.015 8.521 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.939 5.438 10.416 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.902 4.032 10.753 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.582 3.791 10.218 1.00 0.00 H new ATOM 240 N GLN A 19 7.135 4.257 7.095 1.00 0.00 N ATOM 241 CA GLN A 19 8.101 4.627 6.045 1.00 0.00 C ATOM 242 C GLN A 19 7.791 4.004 4.665 1.00 0.00 C ATOM 243 O GLN A 19 8.485 4.268 3.681 1.00 0.00 O ATOM 244 CB GLN A 19 9.528 4.308 6.506 1.00 0.00 C ATOM 245 CG GLN A 19 9.747 2.839 6.883 1.00 0.00 C ATOM 246 CD GLN A 19 9.333 2.539 8.321 1.00 0.00 C ATOM 247 OE1 GLN A 19 8.260 2.012 8.587 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.129 2.917 9.294 1.00 0.00 N ATOM 0 H GLN A 19 7.169 3.260 7.308 1.00 0.00 H new ATOM 0 HA GLN A 19 8.008 5.703 5.895 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.224 4.576 5.711 1.00 0.00 H new ATOM 0 HB3 GLN A 19 9.769 4.933 7.366 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.178 2.204 6.204 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.799 2.586 6.750 1.00 0.00 H new ATOM 0 HE21 GLN A 19 11.024 3.356 9.079 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.852 2.771 10.265 1.00 0.00 H new ATOM 257 N GLY A 20 6.741 3.187 4.576 1.00 0.00 N ATOM 258 CA GLY A 20 6.307 2.466 3.378 1.00 0.00 C ATOM 259 C GLY A 20 7.226 1.353 2.863 1.00 0.00 C ATOM 260 O GLY A 20 8.031 0.798 3.607 1.00 0.00 O ATOM 0 H GLY A 20 6.139 3.000 5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.329 2.030 3.581 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.172 3.192 2.576 1.00 0.00 H new ATOM 264 N CYS A 21 7.034 1.008 1.588 1.00 0.00 N ATOM 265 CA CYS A 21 7.559 -0.188 0.917 1.00 0.00 C ATOM 266 C CYS A 21 7.910 0.040 -0.570 1.00 0.00 C ATOM 267 O CYS A 21 7.564 1.076 -1.137 1.00 0.00 O ATOM 268 CB CYS A 21 6.424 -1.219 0.999 1.00 0.00 C ATOM 269 SG CYS A 21 6.316 -2.191 2.522 1.00 0.00 S ATOM 0 H CYS A 21 6.477 1.587 0.959 1.00 0.00 H new ATOM 0 HA CYS A 21 8.486 -0.498 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.478 -0.695 0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.530 -1.909 0.162 1.00 0.00 H new ATOM 274 N LYS A 22 8.517 -0.965 -1.231 1.00 0.00 N ATOM 275 CA LYS A 22 8.921 -0.926 -2.659 1.00 0.00 C ATOM 276 C LYS A 22 7.765 -0.594 -3.616 1.00 0.00 C ATOM 277 O LYS A 22 7.763 0.466 -4.233 1.00 0.00 O ATOM 278 CB LYS A 22 9.599 -2.253 -3.066 1.00 0.00 C ATOM 279 CG LYS A 22 10.958 -2.463 -2.383 1.00 0.00 C ATOM 280 CD LYS A 22 11.470 -3.904 -2.542 1.00 0.00 C ATOM 281 CE LYS A 22 12.715 -4.197 -1.692 1.00 0.00 C ATOM 282 NZ LYS A 22 12.469 -4.077 -0.230 1.00 0.00 N ATOM 0 H LYS A 22 8.748 -1.850 -0.780 1.00 0.00 H new ATOM 0 HA LYS A 22 9.636 -0.108 -2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.940 -3.084 -2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.735 -2.269 -4.147 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.686 -1.771 -2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.871 -2.225 -1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.676 -4.598 -2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.702 -4.087 -3.591 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.069 -5.204 -1.913 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.512 -3.510 -1.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.282 -4.463 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.341 -3.075 0.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.612 -4.609 0.023 1.00 0.00 H new ATOM 296 N ASN A 23 6.785 -1.496 -3.736 1.00 0.00 N ATOM 297 CA ASN A 23 5.575 -1.332 -4.555 1.00 0.00 C ATOM 298 C ASN A 23 4.401 -2.144 -3.962 1.00 0.00 C ATOM 299 O ASN A 23 4.620 -3.052 -3.155 1.00 0.00 O ATOM 300 CB ASN A 23 5.876 -1.721 -6.019 1.00 0.00 C ATOM 301 CG ASN A 23 4.896 -1.139 -7.030 1.00 0.00 C ATOM 302 OD1 ASN A 23 3.925 -0.474 -6.704 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.103 -1.361 -8.302 1.00 0.00 N ATOM 0 H ASN A 23 6.812 -2.392 -3.249 1.00 0.00 H new ATOM 0 HA ASN A 23 5.271 -0.285 -4.546 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.883 -1.389 -6.272 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.867 -2.808 -6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.460 -0.982 -8.997 1.00 0.00 H new ATOM 0 HD22 ASN A 23 5.907 -1.914 -8.599 1.00 0.00 H new ATOM 310 N GLY A 24 3.170 -1.837 -4.372 1.00 0.00 N ATOM 311 CA GLY A 24 1.925 -2.430 -3.867 1.00 0.00 C ATOM 312 C GLY A 24 0.679 -2.047 -4.676 1.00 0.00 C ATOM 313 O GLY A 24 0.739 -1.143 -5.510 1.00 0.00 O ATOM 0 H GLY A 24 3.003 -1.138 -5.096 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.026 -3.515 -3.866 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.782 -2.122 -2.831 1.00 0.00 H new ATOM 317 N LYS A 25 -0.443 -2.736 -4.433 1.00 0.00 N ATOM 318 CA LYS A 25 -1.693 -2.657 -5.216 1.00 0.00 C ATOM 319 C LYS A 25 -2.930 -2.950 -4.349 1.00 0.00 C ATOM 320 O LYS A 25 -2.809 -3.558 -3.286 1.00 0.00 O ATOM 321 CB LYS A 25 -1.565 -3.687 -6.357 1.00 0.00 C ATOM 322 CG LYS A 25 -2.451 -3.457 -7.589 1.00 0.00 C ATOM 323 CD LYS A 25 -1.963 -2.272 -8.434 1.00 0.00 C ATOM 324 CE LYS A 25 -2.905 -2.039 -9.614 1.00 0.00 C ATOM 325 NZ LYS A 25 -2.377 -1.008 -10.532 1.00 0.00 N ATOM 0 H LYS A 25 -0.513 -3.392 -3.655 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.832 -1.649 -5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.525 -3.707 -6.683 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.792 -4.674 -5.953 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.462 -4.359 -8.201 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.477 -3.276 -7.269 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.912 -1.374 -7.818 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.954 -2.467 -8.798 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.048 -2.973 -10.157 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.884 -1.732 -9.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.040 -0.874 -11.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.264 -0.111 -10.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.454 -1.313 -10.903 1.00 0.00 H new ATOM 339 N CYS A 26 -4.126 -2.563 -4.796 1.00 0.00 N ATOM 340 CA CYS A 26 -5.371 -2.891 -4.092 1.00 0.00 C ATOM 341 C CYS A 26 -5.897 -4.299 -4.439 1.00 0.00 C ATOM 342 O CYS A 26 -5.875 -4.718 -5.603 1.00 0.00 O ATOM 343 CB CYS A 26 -6.433 -1.813 -4.341 1.00 0.00 C ATOM 344 SG CYS A 26 -5.955 -0.115 -3.906 1.00 0.00 S ATOM 0 H CYS A 26 -4.261 -2.018 -5.648 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.144 -2.908 -3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.705 -1.835 -5.396 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.328 -2.074 -3.776 1.00 0.00 H new ATOM 349 N MET A 27 -6.426 -5.006 -3.435 1.00 0.00 N ATOM 350 CA MET A 27 -7.172 -6.266 -3.575 1.00 0.00 C ATOM 351 C MET A 27 -8.319 -6.317 -2.549 1.00 0.00 C ATOM 352 O MET A 27 -8.066 -6.263 -1.343 1.00 0.00 O ATOM 353 CB MET A 27 -6.194 -7.445 -3.405 1.00 0.00 C ATOM 354 CG MET A 27 -6.877 -8.818 -3.460 1.00 0.00 C ATOM 355 SD MET A 27 -7.807 -9.173 -4.977 1.00 0.00 S ATOM 356 CE MET A 27 -8.404 -10.832 -4.548 1.00 0.00 C ATOM 0 H MET A 27 -6.344 -4.706 -2.463 1.00 0.00 H new ATOM 0 HA MET A 27 -7.623 -6.332 -4.565 1.00 0.00 H new ATOM 0 HB2 MET A 27 -5.436 -7.393 -4.186 1.00 0.00 H new ATOM 0 HB3 MET A 27 -5.676 -7.343 -2.451 1.00 0.00 H new ATOM 0 HG2 MET A 27 -6.115 -9.588 -3.334 1.00 0.00 H new ATOM 0 HG3 MET A 27 -7.556 -8.900 -2.612 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.005 -11.226 -5.368 1.00 0.00 H new ATOM 0 HE2 MET A 27 -7.553 -11.491 -4.373 1.00 0.00 H new ATOM 0 HE3 MET A 27 -9.013 -10.778 -3.645 1.00 0.00 H new ATOM 366 N ASN A 28 -9.576 -6.383 -3.012 1.00 0.00 N ATOM 367 CA ASN A 28 -10.798 -6.246 -2.193 1.00 0.00 C ATOM 368 C ASN A 28 -10.719 -5.034 -1.223 1.00 0.00 C ATOM 369 O ASN A 28 -11.061 -5.119 -0.038 1.00 0.00 O ATOM 370 CB ASN A 28 -11.156 -7.624 -1.588 1.00 0.00 C ATOM 371 CG ASN A 28 -11.551 -8.649 -2.650 1.00 0.00 C ATOM 372 OD1 ASN A 28 -12.025 -8.336 -3.735 1.00 0.00 O ATOM 373 ND2 ASN A 28 -11.414 -9.925 -2.388 1.00 0.00 N ATOM 0 H ASN A 28 -9.781 -6.538 -3.999 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.658 -5.975 -2.806 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.303 -8.001 -1.024 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.977 -7.504 -0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.698 -10.621 -3.078 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.023 -10.223 -1.494 1.00 0.00 H new ATOM 380 N ARG A 29 -10.209 -3.918 -1.779 1.00 0.00 N ATOM 381 CA ARG A 29 -9.746 -2.632 -1.231 1.00 0.00 C ATOM 382 C ARG A 29 -8.829 -2.657 0.001 1.00 0.00 C ATOM 383 O ARG A 29 -8.812 -1.703 0.774 1.00 0.00 O ATOM 384 CB ARG A 29 -10.843 -1.561 -1.232 1.00 0.00 C ATOM 385 CG ARG A 29 -11.994 -1.917 -0.303 1.00 0.00 C ATOM 386 CD ARG A 29 -12.982 -0.754 -0.217 1.00 0.00 C ATOM 387 NE ARG A 29 -14.100 -1.132 0.653 1.00 0.00 N ATOM 388 CZ ARG A 29 -14.914 -0.311 1.304 1.00 0.00 C ATOM 389 NH1 ARG A 29 -14.843 0.987 1.210 1.00 0.00 N ATOM 390 NH2 ARG A 29 -15.826 -0.780 2.100 1.00 0.00 N ATOM 0 H ARG A 29 -10.096 -3.901 -2.793 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.007 -2.306 -1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.416 -0.605 -0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -11.223 -1.433 -2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.503 -2.809 -0.668 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.610 -2.152 0.690 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.484 0.133 0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.350 -0.500 -1.211 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.270 -2.131 0.770 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.136 1.417 0.614 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.494 1.573 1.733 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -15.921 -1.787 2.229 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -16.447 -0.141 2.596 1.00 0.00 H new ATOM 404 N LYS A 30 -7.997 -3.691 0.136 1.00 0.00 N ATOM 405 CA LYS A 30 -6.870 -3.761 1.095 1.00 0.00 C ATOM 406 C LYS A 30 -5.548 -3.579 0.330 1.00 0.00 C ATOM 407 O LYS A 30 -5.493 -3.893 -0.861 1.00 0.00 O ATOM 408 CB LYS A 30 -6.948 -5.056 1.925 1.00 0.00 C ATOM 409 CG LYS A 30 -8.353 -5.350 2.497 1.00 0.00 C ATOM 410 CD LYS A 30 -8.956 -4.256 3.400 1.00 0.00 C ATOM 411 CE LYS A 30 -8.328 -4.168 4.793 1.00 0.00 C ATOM 412 NZ LYS A 30 -8.654 -5.353 5.625 1.00 0.00 N ATOM 0 H LYS A 30 -8.083 -4.534 -0.432 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.928 -2.951 1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.638 -5.895 1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.237 -4.991 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.034 -5.522 1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.305 -6.278 3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.847 -3.292 2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.025 -4.440 3.508 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.246 -4.078 4.698 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.680 -3.266 5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.311 -5.201 6.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.684 -5.494 5.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.195 -6.196 5.224 1.00 0.00 H new ATOM 426 N CYS A 31 -4.503 -3.032 0.958 1.00 0.00 N ATOM 427 CA CYS A 31 -3.283 -2.583 0.252 1.00 0.00 C ATOM 428 C CYS A 31 -2.162 -3.637 0.295 1.00 0.00 C ATOM 429 O CYS A 31 -1.270 -3.586 1.137 1.00 0.00 O ATOM 430 CB CYS A 31 -2.894 -1.197 0.805 1.00 0.00 C ATOM 431 SG CYS A 31 -1.299 -0.421 0.366 1.00 0.00 S ATOM 0 H CYS A 31 -4.471 -2.885 1.967 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.476 -2.472 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.679 -0.503 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.926 -1.267 1.892 1.00 0.00 H new ATOM 436 N LYS A 32 -2.208 -4.614 -0.620 1.00 0.00 N ATOM 437 CA LYS A 32 -1.212 -5.668 -0.783 1.00 0.00 C ATOM 438 C LYS A 32 0.106 -5.079 -1.301 1.00 0.00 C ATOM 439 O LYS A 32 0.218 -4.731 -2.477 1.00 0.00 O ATOM 440 CB LYS A 32 -1.831 -6.687 -1.758 1.00 0.00 C ATOM 441 CG LYS A 32 -0.991 -7.941 -2.009 1.00 0.00 C ATOM 442 CD LYS A 32 -0.882 -8.834 -0.767 1.00 0.00 C ATOM 443 CE LYS A 32 -0.212 -10.134 -1.207 1.00 0.00 C ATOM 444 NZ LYS A 32 -0.044 -11.089 -0.084 1.00 0.00 N ATOM 0 H LYS A 32 -2.972 -4.690 -1.291 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.965 -6.156 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.803 -6.992 -1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.009 -6.191 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.432 -8.512 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.008 -7.647 -2.330 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.297 -8.343 0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.868 -9.032 -0.347 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.808 -10.600 -1.991 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.763 -9.909 -1.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.415 -11.956 -0.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.547 -10.656 0.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.976 -11.326 0.313 1.00 0.00 H new ATOM 458 N CYS A 33 1.118 -4.982 -0.445 1.00 0.00 N ATOM 459 CA CYS A 33 2.477 -4.659 -0.871 1.00 0.00 C ATOM 460 C CYS A 33 3.129 -5.913 -1.493 1.00 0.00 C ATOM 461 O CYS A 33 2.973 -7.020 -0.978 1.00 0.00 O ATOM 462 CB CYS A 33 3.265 -4.007 0.281 1.00 0.00 C ATOM 463 SG CYS A 33 3.325 -2.192 0.154 1.00 0.00 S ATOM 0 H CYS A 33 1.021 -5.124 0.560 1.00 0.00 H new ATOM 0 HA CYS A 33 2.473 -3.905 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.809 -4.286 1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 33 4.282 -4.400 0.288 1.00 0.00 H new ATOM 468 N TYR A 34 3.840 -5.769 -2.615 1.00 0.00 N ATOM 469 CA TYR A 34 4.317 -6.908 -3.426 1.00 0.00 C ATOM 470 C TYR A 34 5.640 -7.534 -2.951 1.00 0.00 C ATOM 471 O TYR A 34 5.817 -8.754 -3.035 1.00 0.00 O ATOM 472 CB TYR A 34 4.517 -6.445 -4.877 1.00 0.00 C ATOM 473 CG TYR A 34 3.305 -6.037 -5.697 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.085 -6.739 -5.615 1.00 0.00 C ATOM 475 CD2 TYR A 34 3.465 -5.035 -6.675 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.057 -6.480 -6.542 1.00 0.00 C ATOM 477 CE2 TYR A 34 2.438 -4.767 -7.599 1.00 0.00 C ATOM 478 CZ TYR A 34 1.246 -5.519 -7.556 1.00 0.00 C ATOM 479 OH TYR A 34 0.313 -5.376 -8.533 1.00 0.00 O ATOM 0 H TYR A 34 4.105 -4.859 -2.993 1.00 0.00 H new ATOM 0 HA TYR A 34 3.549 -7.675 -3.326 1.00 0.00 H new ATOM 0 HB2 TYR A 34 5.202 -5.597 -4.860 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.020 -7.250 -5.412 1.00 0.00 H new ATOM 0 HD1 TYR A 34 1.939 -7.477 -4.840 1.00 0.00 H new ATOM 0 HD2 TYR A 34 4.383 -4.468 -6.716 1.00 0.00 H new ATOM 0 HE1 TYR A 34 0.123 -7.018 -6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 34 2.562 -3.989 -8.338 1.00 0.00 H new ATOM 0 HH TYR A 34 0.594 -4.671 -9.153 1.00 0.00 H new ATOM 489 N TYR A 35 6.575 -6.688 -2.504 1.00 0.00 N ATOM 490 CA TYR A 35 7.976 -7.041 -2.209 1.00 0.00 C ATOM 491 C TYR A 35 8.476 -6.495 -0.853 1.00 0.00 C ATOM 492 O TYR A 35 9.664 -6.225 -0.683 1.00 0.00 O ATOM 493 CB TYR A 35 8.870 -6.621 -3.394 1.00 0.00 C ATOM 494 CG TYR A 35 8.537 -7.311 -4.709 1.00 0.00 C ATOM 495 CD1 TYR A 35 8.869 -8.667 -4.887 1.00 0.00 C ATOM 496 CD2 TYR A 35 7.909 -6.604 -5.756 1.00 0.00 C ATOM 497 CE1 TYR A 35 8.559 -9.320 -6.094 1.00 0.00 C ATOM 498 CE2 TYR A 35 7.573 -7.263 -6.956 1.00 0.00 C ATOM 499 CZ TYR A 35 7.890 -8.630 -7.126 1.00 0.00 C ATOM 500 OH TYR A 35 7.565 -9.287 -8.270 1.00 0.00 O ATOM 0 H TYR A 35 6.374 -5.703 -2.330 1.00 0.00 H new ATOM 0 HA TYR A 35 8.035 -8.124 -2.096 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.786 -5.543 -3.532 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.909 -6.830 -3.141 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.364 -9.208 -4.094 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.685 -5.554 -5.638 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.835 -10.355 -6.231 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.073 -6.723 -7.746 1.00 0.00 H new ATOM 0 HH TYR A 35 7.107 -8.673 -8.881 1.00 0.00 H new ATOM 510 N CYS A 36 7.562 -6.245 0.088 1.00 0.00 N ATOM 511 CA CYS A 36 7.805 -5.652 1.411 1.00 0.00 C ATOM 512 C CYS A 36 6.604 -5.884 2.349 1.00 0.00 C ATOM 513 O CYS A 36 6.788 -5.970 3.582 1.00 0.00 O ATOM 514 CB CYS A 36 8.112 -4.169 1.165 1.00 0.00 C ATOM 515 SG CYS A 36 8.146 -3.063 2.589 1.00 0.00 S ATOM 516 OXT CYS A 36 5.472 -6.068 1.845 1.00 0.00 O ATOM 0 H CYS A 36 6.576 -6.462 -0.058 1.00 0.00 H new ATOM 0 HA CYS A 36 8.647 -6.119 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 36 9.081 -4.106 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.371 -3.787 0.463 1.00 0.00 H new