USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 13 SER OG : rot 169:sc= -0.0969 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.0434 K(o=-0.043,f=-1.5) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0788 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.59! K(o=-1.6!,f=-0.69) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= -0.0501 (180deg=-0.342) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.900 2.232 -0.048 1.00 0.00 N ATOM 2 CA ASP A 8 -8.664 2.247 -0.812 1.00 0.00 C ATOM 3 C ASP A 8 -8.146 0.814 -0.961 1.00 0.00 C ATOM 4 O ASP A 8 -8.088 0.066 0.013 1.00 0.00 O ATOM 5 CB ASP A 8 -7.587 3.068 -0.102 1.00 0.00 C ATOM 6 CG ASP A 8 -6.268 3.204 -0.867 1.00 0.00 C ATOM 7 OD1 ASP A 8 -6.307 3.806 -1.961 1.00 0.00 O ATOM 8 OD2 ASP A 8 -5.251 2.702 -0.340 1.00 0.00 O ATOM 0 HA ASP A 8 -8.873 2.693 -1.784 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.981 4.065 0.093 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.383 2.611 0.866 1.00 0.00 H new ATOM 13 N PRO A 9 -7.774 0.467 -2.222 1.00 0.00 N ATOM 14 CA PRO A 9 -7.263 -0.863 -2.512 1.00 0.00 C ATOM 15 C PRO A 9 -5.827 -1.019 -2.008 1.00 0.00 C ATOM 16 O PRO A 9 -5.161 -0.031 -1.698 1.00 0.00 O ATOM 17 CB PRO A 9 -7.382 -1.010 -4.021 1.00 0.00 C ATOM 18 CG PRO A 9 -7.517 0.402 -4.568 1.00 0.00 C ATOM 19 CD PRO A 9 -7.830 1.325 -3.401 1.00 0.00 C ATOM 0 HA PRO A 9 -7.822 -1.649 -2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.505 -1.507 -4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.248 -1.616 -4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.595 0.710 -5.062 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.310 0.448 -5.315 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.106 2.137 -3.334 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.813 1.782 -3.511 1.00 0.00 H new ATOM 27 N CYS A 10 -5.391 -2.269 -1.942 1.00 0.00 N ATOM 28 CA CYS A 10 -4.045 -2.568 -1.481 1.00 0.00 C ATOM 29 C CYS A 10 -3.944 -2.171 -0.005 1.00 0.00 C ATOM 30 O CYS A 10 -4.651 -1.274 0.450 1.00 0.00 O ATOM 31 CB CYS A 10 -2.986 -1.868 -2.333 1.00 0.00 C ATOM 32 SG CYS A 10 -1.351 -2.691 -2.355 1.00 0.00 S ATOM 0 H CYS A 10 -5.945 -3.086 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.852 -3.636 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.354 -1.794 -3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.859 -0.850 -1.966 1.00 0.00 H new ATOM 37 N GLU A 11 -3.058 -2.860 0.699 1.00 0.00 N ATOM 38 CA GLU A 11 -2.855 -2.590 2.113 1.00 0.00 C ATOM 39 C GLU A 11 -1.779 -1.519 2.299 1.00 0.00 C ATOM 40 O GLU A 11 -0.894 -1.625 3.145 1.00 0.00 O ATOM 41 CB GLU A 11 -2.491 -3.870 2.868 1.00 0.00 C ATOM 42 CG GLU A 11 -3.626 -4.297 3.801 1.00 0.00 C ATOM 43 CD GLU A 11 -3.076 -4.827 5.126 1.00 0.00 C ATOM 44 OE1 GLU A 11 -2.489 -5.930 5.099 1.00 0.00 O ATOM 45 OE2 GLU A 11 -3.255 -4.116 6.139 1.00 0.00 O ATOM 0 H GLU A 11 -2.473 -3.604 0.318 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.790 -2.215 2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.280 -4.669 2.157 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.581 -3.709 3.446 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.285 -3.449 3.990 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.228 -5.067 3.319 1.00 0.00 H new ATOM 52 N CYS A 12 -1.877 -0.471 1.478 1.00 0.00 N ATOM 53 CA CYS A 12 -0.939 0.634 1.525 1.00 0.00 C ATOM 54 C CYS A 12 -1.146 1.425 2.808 1.00 0.00 C ATOM 55 O CYS A 12 -0.354 1.272 3.735 1.00 0.00 O ATOM 56 CB CYS A 12 -1.137 1.521 0.301 1.00 0.00 C ATOM 57 SG CYS A 12 -0.171 0.841 -1.071 1.00 0.00 S ATOM 0 H CYS A 12 -2.605 -0.372 0.770 1.00 0.00 H new ATOM 0 HA CYS A 12 0.082 0.254 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.193 1.566 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.819 2.541 0.518 1.00 0.00 H new ATOM 62 N SER A 13 -2.189 2.242 2.840 1.00 0.00 N ATOM 63 CA SER A 13 -2.476 3.044 4.018 1.00 0.00 C ATOM 64 C SER A 13 -3.883 2.734 4.532 1.00 0.00 C ATOM 65 O SER A 13 -4.158 2.878 5.722 1.00 0.00 O ATOM 66 CB SER A 13 -2.339 4.537 3.714 1.00 0.00 C ATOM 67 OG SER A 13 -3.553 5.095 3.217 1.00 0.00 O ATOM 0 H SER A 13 -2.846 2.366 2.069 1.00 0.00 H new ATOM 0 HA SER A 13 -1.750 2.790 4.790 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.041 5.065 4.620 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.545 4.687 2.982 1.00 0.00 H new ATOM 0 HG SER A 13 -3.485 6.073 3.210 1.00 0.00 H new ATOM 73 N LYS A 14 -4.736 2.314 3.610 1.00 0.00 N ATOM 74 CA LYS A 14 -6.109 1.983 3.954 1.00 0.00 C ATOM 75 C LYS A 14 -6.926 3.272 4.075 1.00 0.00 C ATOM 76 O LYS A 14 -7.946 3.428 3.407 1.00 0.00 O ATOM 77 CB LYS A 14 -6.150 1.110 5.210 1.00 0.00 C ATOM 78 CG LYS A 14 -7.504 0.412 5.349 1.00 0.00 C ATOM 79 CD LYS A 14 -7.325 -1.071 5.680 1.00 0.00 C ATOM 80 CE LYS A 14 -7.231 -1.910 4.404 1.00 0.00 C ATOM 81 NZ LYS A 14 -8.116 -3.094 4.496 1.00 0.00 N ATOM 0 H LYS A 14 -4.503 2.195 2.624 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.567 1.388 3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.356 0.365 5.165 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.962 1.724 6.090 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.088 0.895 6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.068 0.516 4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.423 -1.208 6.277 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.163 -1.416 6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.512 -1.305 3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.201 -2.230 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.040 -3.653 3.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.830 -3.679 5.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.100 -2.783 4.624 1.00 0.00 H new ATOM 95 N SER A 15 -6.445 4.161 4.932 1.00 0.00 N ATOM 96 CA SER A 15 -7.118 5.430 5.148 1.00 0.00 C ATOM 97 C SER A 15 -7.645 5.976 3.820 1.00 0.00 C ATOM 98 O SER A 15 -8.829 6.286 3.697 1.00 0.00 O ATOM 99 CB SER A 15 -6.180 6.446 5.805 1.00 0.00 C ATOM 100 OG SER A 15 -6.798 7.720 5.961 1.00 0.00 O ATOM 0 H SER A 15 -5.598 4.027 5.484 1.00 0.00 H new ATOM 0 HA SER A 15 -7.957 5.261 5.823 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.867 6.073 6.780 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.279 6.552 5.200 1.00 0.00 H new ATOM 0 HG SER A 15 -6.168 8.339 6.385 1.00 0.00 H new ATOM 106 N GLY A 16 -6.740 6.078 2.856 1.00 0.00 N ATOM 107 CA GLY A 16 -7.099 6.581 1.542 1.00 0.00 C ATOM 108 C GLY A 16 -5.855 7.015 0.763 1.00 0.00 C ATOM 109 O GLY A 16 -5.846 6.980 -0.468 1.00 0.00 O ATOM 0 H GLY A 16 -5.759 5.820 2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.630 5.809 0.986 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -7.781 7.425 1.645 1.00 0.00 H new ATOM 113 N THR A 17 -4.835 7.411 1.510 1.00 0.00 N ATOM 114 CA THR A 17 -3.590 7.850 0.904 1.00 0.00 C ATOM 115 C THR A 17 -2.449 6.907 1.287 1.00 0.00 C ATOM 116 O THR A 17 -2.069 6.829 2.455 1.00 0.00 O ATOM 117 CB THR A 17 -3.346 9.302 1.324 1.00 0.00 C ATOM 118 OG1 THR A 17 -2.294 9.738 0.468 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.753 9.412 2.730 1.00 0.00 C ATOM 0 H THR A 17 -4.846 7.437 2.530 1.00 0.00 H new ATOM 0 HA THR A 17 -3.646 7.816 -0.184 1.00 0.00 H new ATOM 0 HB THR A 17 -4.284 9.855 1.281 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.073 10.671 0.671 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.599 10.462 2.979 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.438 8.965 3.450 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.798 8.888 2.764 1.00 0.00 H new ATOM 127 N CYS A 18 -1.934 6.213 0.283 1.00 0.00 N ATOM 128 CA CYS A 18 -0.844 5.277 0.501 1.00 0.00 C ATOM 129 C CYS A 18 0.135 5.903 1.495 1.00 0.00 C ATOM 130 O CYS A 18 0.330 7.117 1.500 1.00 0.00 O ATOM 131 CB CYS A 18 -0.157 4.893 -0.811 1.00 0.00 C ATOM 132 SG CYS A 18 1.646 4.607 -0.679 1.00 0.00 S ATOM 0 H CYS A 18 -2.251 6.280 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.237 4.348 0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.626 3.989 -1.200 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.333 5.683 -1.541 1.00 0.00 H new ATOM 137 N ASN A 19 0.726 5.046 2.316 1.00 0.00 N ATOM 138 CA ASN A 19 1.681 5.500 3.312 1.00 0.00 C ATOM 139 C ASN A 19 2.811 4.476 3.434 1.00 0.00 C ATOM 140 O ASN A 19 3.135 3.990 4.516 1.00 0.00 O ATOM 141 CB ASN A 19 1.018 5.639 4.685 1.00 0.00 C ATOM 142 CG ASN A 19 1.873 6.495 5.622 1.00 0.00 C ATOM 143 OD1 ASN A 19 3.005 6.842 5.327 1.00 0.00 O ATOM 144 ND2 ASN A 19 1.271 6.815 6.764 1.00 0.00 N ATOM 0 H ASN A 19 0.561 4.039 2.311 1.00 0.00 H new ATOM 0 HA ASN A 19 2.064 6.470 2.995 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.032 6.090 4.573 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.869 4.652 5.123 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.759 7.384 7.456 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.321 6.491 6.948 1.00 0.00 H new ATOM 151 N CYS A 20 3.409 4.156 2.284 1.00 0.00 N ATOM 152 CA CYS A 20 4.500 3.204 2.224 1.00 0.00 C ATOM 153 C CYS A 20 5.815 3.917 2.503 1.00 0.00 C ATOM 154 O CYS A 20 6.839 3.503 1.963 1.00 0.00 O ATOM 155 CB CYS A 20 4.522 2.542 0.849 1.00 0.00 C ATOM 156 SG CYS A 20 3.230 1.276 0.794 1.00 0.00 S ATOM 0 H CYS A 20 3.147 4.550 1.380 1.00 0.00 H new ATOM 0 HA CYS A 20 4.359 2.431 2.980 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.356 3.285 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.498 2.094 0.661 1.00 0.00 H new ATOM 161 N GLY A 21 5.766 4.956 3.325 1.00 0.00 N ATOM 162 CA GLY A 21 6.967 5.705 3.654 1.00 0.00 C ATOM 163 C GLY A 21 7.656 5.120 4.890 1.00 0.00 C ATOM 164 O GLY A 21 8.860 4.868 4.874 1.00 0.00 O ATOM 0 H GLY A 21 4.915 5.296 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.654 5.688 2.808 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.711 6.749 3.836 1.00 0.00 H new ATOM 168 N GLY A 22 6.861 4.923 5.932 1.00 0.00 N ATOM 169 CA GLY A 22 7.379 4.374 7.174 1.00 0.00 C ATOM 170 C GLY A 22 7.833 2.925 6.985 1.00 0.00 C ATOM 171 O GLY A 22 9.006 2.607 7.178 1.00 0.00 O ATOM 0 H GLY A 22 5.863 5.134 5.942 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.216 4.979 7.522 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.610 4.420 7.945 1.00 0.00 H new ATOM 175 N SER A 23 6.881 2.083 6.610 1.00 0.00 N ATOM 176 CA SER A 23 7.169 0.676 6.393 1.00 0.00 C ATOM 177 C SER A 23 6.026 0.023 5.615 1.00 0.00 C ATOM 178 O SER A 23 4.854 0.283 5.886 1.00 0.00 O ATOM 179 CB SER A 23 7.390 -0.052 7.721 1.00 0.00 C ATOM 180 OG SER A 23 8.718 -0.557 7.838 1.00 0.00 O ATOM 0 H SER A 23 5.909 2.349 6.451 1.00 0.00 H new ATOM 0 HA SER A 23 8.087 0.600 5.811 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.187 0.630 8.547 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.680 -0.875 7.806 1.00 0.00 H new ATOM 0 HG SER A 23 8.820 -1.013 8.699 1.00 0.00 H new ATOM 186 N CYS A 24 6.405 -0.814 4.659 1.00 0.00 N ATOM 187 CA CYS A 24 5.427 -1.507 3.839 1.00 0.00 C ATOM 188 C CYS A 24 4.891 -2.700 4.633 1.00 0.00 C ATOM 189 O CYS A 24 5.641 -3.353 5.357 1.00 0.00 O ATOM 190 CB CYS A 24 6.016 -1.935 2.494 1.00 0.00 C ATOM 191 SG CYS A 24 4.785 -2.469 1.249 1.00 0.00 S ATOM 0 H CYS A 24 7.377 -1.027 4.435 1.00 0.00 H new ATOM 0 HA CYS A 24 4.605 -0.831 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.589 -1.104 2.084 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.717 -2.752 2.664 1.00 0.00 H new ATOM 196 N THR A 25 3.600 -2.947 4.470 1.00 0.00 N ATOM 197 CA THR A 25 2.957 -4.051 5.164 1.00 0.00 C ATOM 198 C THR A 25 2.260 -4.975 4.163 1.00 0.00 C ATOM 199 O THR A 25 2.312 -6.196 4.301 1.00 0.00 O ATOM 200 CB THR A 25 2.008 -3.463 6.210 1.00 0.00 C ATOM 201 OG1 THR A 25 1.005 -2.806 5.441 1.00 0.00 O ATOM 202 CG2 THR A 25 2.654 -2.336 7.018 1.00 0.00 C ATOM 0 H THR A 25 2.982 -2.403 3.868 1.00 0.00 H new ATOM 0 HA THR A 25 3.688 -4.674 5.680 1.00 0.00 H new ATOM 0 HB THR A 25 1.679 -4.253 6.885 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.347 -2.398 6.042 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.938 -1.954 7.746 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.532 -2.719 7.539 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.953 -1.532 6.346 1.00 0.00 H new ATOM 210 N CYS A 26 1.623 -4.356 3.179 1.00 0.00 N ATOM 211 CA CYS A 26 0.916 -5.109 2.156 1.00 0.00 C ATOM 212 C CYS A 26 1.856 -6.191 1.620 1.00 0.00 C ATOM 213 O CYS A 26 3.013 -5.914 1.306 1.00 0.00 O ATOM 214 CB CYS A 26 0.401 -4.199 1.041 1.00 0.00 C ATOM 215 SG CYS A 26 0.926 -2.450 1.171 1.00 0.00 S ATOM 0 H CYS A 26 1.582 -3.343 3.069 1.00 0.00 H new ATOM 0 HA CYS A 26 0.033 -5.578 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.739 -4.595 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.688 -4.237 1.035 1.00 0.00 H new ATOM 220 N THR A 27 1.324 -7.401 1.535 1.00 0.00 N ATOM 221 CA THR A 27 2.101 -8.527 1.042 1.00 0.00 C ATOM 222 C THR A 27 2.274 -8.433 -0.475 1.00 0.00 C ATOM 223 O THR A 27 3.317 -8.804 -1.008 1.00 0.00 O ATOM 224 CB THR A 27 1.408 -9.813 1.497 1.00 0.00 C ATOM 225 OG1 THR A 27 2.303 -10.849 1.098 1.00 0.00 O ATOM 226 CG2 THR A 27 0.130 -10.101 0.706 1.00 0.00 C ATOM 0 H THR A 27 0.365 -7.627 1.799 1.00 0.00 H new ATOM 0 HA THR A 27 3.111 -8.522 1.452 1.00 0.00 H new ATOM 0 HB THR A 27 1.170 -9.741 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.932 -11.719 1.356 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.322 -11.024 1.069 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.572 -9.277 0.836 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.373 -10.207 -0.351 1.00 0.00 H new ATOM 234 N ASN A 28 1.233 -7.934 -1.128 1.00 0.00 N ATOM 235 CA ASN A 28 1.258 -7.786 -2.573 1.00 0.00 C ATOM 236 C ASN A 28 0.965 -6.330 -2.937 1.00 0.00 C ATOM 237 O ASN A 28 -0.124 -5.975 -3.378 1.00 0.00 O ATOM 238 CB ASN A 28 0.191 -8.661 -3.233 1.00 0.00 C ATOM 239 CG ASN A 28 0.564 -10.142 -3.144 1.00 0.00 C ATOM 240 OD1 ASN A 28 1.568 -10.589 -3.676 1.00 0.00 O ATOM 241 ND2 ASN A 28 -0.296 -10.877 -2.445 1.00 0.00 N ATOM 0 H ASN A 28 0.368 -7.628 -0.683 1.00 0.00 H new ATOM 0 HA ASN A 28 2.244 -8.089 -2.927 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.771 -8.495 -2.748 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.075 -8.374 -4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.135 -11.877 -2.328 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -1.117 -10.440 -2.026 1.00 0.00 H new ATOM 248 N CYS A 29 1.980 -5.484 -2.739 1.00 0.00 N ATOM 249 CA CYS A 29 1.871 -4.069 -3.035 1.00 0.00 C ATOM 250 C CYS A 29 1.827 -3.866 -4.542 1.00 0.00 C ATOM 251 O CYS A 29 2.165 -4.795 -5.276 1.00 0.00 O ATOM 252 CB CYS A 29 3.055 -3.330 -2.421 1.00 0.00 C ATOM 253 SG CYS A 29 2.609 -1.586 -2.220 1.00 0.00 S ATOM 0 H CYS A 29 2.889 -5.766 -2.372 1.00 0.00 H new ATOM 0 HA CYS A 29 0.952 -3.669 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.315 -3.767 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.932 -3.424 -3.061 1.00 0.00 H new ATOM 258 N SER A 30 1.418 -2.681 -4.972 1.00 0.00 N ATOM 259 CA SER A 30 1.341 -2.386 -6.392 1.00 0.00 C ATOM 260 C SER A 30 2.032 -1.054 -6.690 1.00 0.00 C ATOM 261 O SER A 30 2.051 -0.602 -7.833 1.00 0.00 O ATOM 262 CB SER A 30 -0.113 -2.348 -6.868 1.00 0.00 C ATOM 263 OG SER A 30 -0.968 -1.715 -5.918 1.00 0.00 O ATOM 0 H SER A 30 1.136 -1.914 -4.361 1.00 0.00 H new ATOM 0 HA SER A 30 1.853 -3.181 -6.934 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.170 -1.817 -7.818 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.462 -3.364 -7.050 1.00 0.00 H new ATOM 0 HG SER A 30 -1.887 -1.709 -6.258 1.00 0.00 H new ATOM 269 N CYS A 31 2.582 -0.463 -5.640 1.00 0.00 N ATOM 270 CA CYS A 31 3.273 0.809 -5.773 1.00 0.00 C ATOM 271 C CYS A 31 4.775 0.558 -5.627 1.00 0.00 C ATOM 272 O CYS A 31 5.196 -0.565 -5.356 1.00 0.00 O ATOM 273 CB CYS A 31 2.764 1.839 -4.762 1.00 0.00 C ATOM 274 SG CYS A 31 3.440 1.652 -3.072 1.00 0.00 S ATOM 0 H CYS A 31 2.563 -0.841 -4.693 1.00 0.00 H new ATOM 0 HA CYS A 31 3.071 1.234 -6.756 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.007 2.837 -5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.677 1.773 -4.713 1.00 0.00 H new ATOM 279 N LYS A 32 5.540 1.623 -5.811 1.00 0.00 N ATOM 280 CA LYS A 32 6.987 1.532 -5.702 1.00 0.00 C ATOM 281 C LYS A 32 7.433 2.138 -4.370 1.00 0.00 C ATOM 282 O LYS A 32 6.668 2.161 -3.407 1.00 0.00 O ATOM 283 CB LYS A 32 7.657 2.168 -6.922 1.00 0.00 C ATOM 284 CG LYS A 32 7.026 1.661 -8.220 1.00 0.00 C ATOM 285 CD LYS A 32 7.178 2.691 -9.342 1.00 0.00 C ATOM 286 CE LYS A 32 6.092 3.764 -9.252 1.00 0.00 C ATOM 287 NZ LYS A 32 4.775 3.202 -9.625 1.00 0.00 N ATOM 0 H LYS A 32 5.186 2.553 -6.035 1.00 0.00 H new ATOM 0 HA LYS A 32 7.304 0.489 -5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.565 3.253 -6.868 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.722 1.938 -6.917 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.497 0.724 -8.516 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.969 1.449 -8.056 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.161 3.158 -9.281 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.121 2.191 -10.309 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.050 4.163 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.339 4.596 -9.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.135 3.973 -9.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.892 2.543 -10.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.371 2.694 -8.812 1.00 0.00 H new ATOM 301 N SER A 33 8.669 2.616 -4.358 1.00 0.00 N ATOM 302 CA SER A 33 9.226 3.221 -3.160 1.00 0.00 C ATOM 303 C SER A 33 9.172 2.227 -1.999 1.00 0.00 C ATOM 304 O SER A 33 9.324 2.612 -0.840 1.00 0.00 O ATOM 305 CB SER A 33 8.480 4.506 -2.793 1.00 0.00 C ATOM 306 OG SER A 33 9.373 5.565 -2.460 1.00 0.00 O ATOM 0 H SER A 33 9.300 2.596 -5.159 1.00 0.00 H new ATOM 0 HA SER A 33 10.265 3.481 -3.360 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.851 4.812 -3.629 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.817 4.312 -1.950 1.00 0.00 H new ATOM 0 HG SER A 33 8.858 6.368 -2.233 1.00 0.00 H new ATOM 312 N CYS A 34 8.958 0.967 -2.349 1.00 0.00 N ATOM 313 CA CYS A 34 8.884 -0.085 -1.350 1.00 0.00 C ATOM 314 C CYS A 34 9.087 -1.430 -2.051 1.00 0.00 C ATOM 315 O CYS A 34 9.939 -2.219 -1.651 1.00 0.00 O ATOM 316 CB CYS A 34 7.564 -0.038 -0.576 1.00 0.00 C ATOM 317 SG CYS A 34 6.067 0.100 -1.620 1.00 0.00 S ATOM 0 H CYS A 34 8.834 0.651 -3.311 1.00 0.00 H new ATOM 0 HA CYS A 34 9.670 0.059 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.484 -0.939 0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.591 0.809 0.110 1.00 0.00 H new ATOM 322 N LYS A 35 8.287 -1.647 -3.087 1.00 0.00 N ATOM 323 CA LYS A 35 8.369 -2.882 -3.847 1.00 0.00 C ATOM 324 C LYS A 35 9.270 -2.667 -5.065 1.00 0.00 C ATOM 325 O LYS A 35 9.077 -3.300 -6.103 1.00 0.00 O ATOM 326 CB LYS A 35 6.969 -3.387 -4.200 1.00 0.00 C ATOM 327 CG LYS A 35 7.022 -4.814 -4.751 1.00 0.00 C ATOM 328 CD LYS A 35 5.912 -5.047 -5.777 1.00 0.00 C ATOM 329 CE LYS A 35 6.350 -4.592 -7.171 1.00 0.00 C ATOM 330 NZ LYS A 35 6.193 -5.691 -8.150 1.00 0.00 N ATOM 0 H LYS A 35 7.581 -0.989 -3.416 1.00 0.00 H new ATOM 0 HA LYS A 35 8.825 -3.669 -3.247 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.335 -3.359 -3.314 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.515 -2.725 -4.938 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.993 -4.993 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.922 -5.527 -3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.650 -6.105 -5.801 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.016 -4.504 -5.478 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.756 -3.733 -7.482 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.390 -4.268 -7.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.495 -5.364 -9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.778 -6.500 -7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.195 -5.982 -8.189 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 2.031 2.193 -1.343 1.00 0.00 CD HETATM 346 CD CD A 102 4.176 -0.885 -0.295 1.00 0.00 CD HETATM 347 CD CD A 103 0.275 -1.409 -1.090 1.00 0.00 CD