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 -150:sc= 0 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= -0.169 K(o=-0.17,f=0.81) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.857 K(o=-0.86,f=-1.9) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -5.878 3.193 -5.930 1.00 0.00 N ATOM 2 CA ASP A 8 -4.630 2.820 -5.288 1.00 0.00 C ATOM 3 C ASP A 8 -4.625 1.313 -5.028 1.00 0.00 C ATOM 4 O ASP A 8 -5.606 0.764 -4.527 1.00 0.00 O ATOM 5 CB ASP A 8 -4.468 3.531 -3.943 1.00 0.00 C ATOM 6 CG ASP A 8 -3.024 3.686 -3.461 1.00 0.00 C ATOM 7 OD1 ASP A 8 -2.549 2.750 -2.783 1.00 0.00 O ATOM 8 OD2 ASP A 8 -2.427 4.736 -3.785 1.00 0.00 O ATOM 0 HA ASP A 8 -3.813 3.107 -5.949 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.919 4.521 -4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.030 2.980 -3.188 1.00 0.00 H new ATOM 13 N PRO A 9 -3.483 0.669 -5.388 1.00 0.00 N ATOM 14 CA PRO A 9 -3.338 -0.764 -5.199 1.00 0.00 C ATOM 15 C PRO A 9 -3.105 -1.101 -3.725 1.00 0.00 C ATOM 16 O PRO A 9 -2.583 -0.281 -2.971 1.00 0.00 O ATOM 17 CB PRO A 9 -2.176 -1.163 -6.091 1.00 0.00 C ATOM 18 CG PRO A 9 -1.417 0.120 -6.388 1.00 0.00 C ATOM 19 CD PRO A 9 -2.302 1.288 -5.984 1.00 0.00 C ATOM 0 HA PRO A 9 -4.237 -1.317 -5.469 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.534 -1.890 -5.594 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.532 -1.628 -7.011 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.477 0.144 -5.836 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.166 0.179 -7.447 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.796 1.941 -5.273 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.568 1.900 -6.846 1.00 0.00 H new ATOM 27 N CYS A 10 -3.500 -2.311 -3.358 1.00 0.00 N ATOM 28 CA CYS A 10 -3.339 -2.767 -1.988 1.00 0.00 C ATOM 29 C CYS A 10 -4.057 -1.780 -1.065 1.00 0.00 C ATOM 30 O CYS A 10 -4.390 -0.670 -1.477 1.00 0.00 O ATOM 31 CB CYS A 10 -1.865 -2.930 -1.614 1.00 0.00 C ATOM 32 SG CYS A 10 -1.567 -3.711 0.013 1.00 0.00 S ATOM 0 H CYS A 10 -3.931 -2.990 -3.986 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.784 -3.756 -1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.374 -3.526 -2.383 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.392 -1.948 -1.622 1.00 0.00 H new ATOM 37 N GLU A 11 -4.273 -2.219 0.167 1.00 0.00 N ATOM 38 CA GLU A 11 -4.944 -1.387 1.151 1.00 0.00 C ATOM 39 C GLU A 11 -4.034 -1.157 2.359 1.00 0.00 C ATOM 40 O GLU A 11 -4.126 -1.834 3.379 1.00 0.00 O ATOM 41 CB GLU A 11 -6.276 -2.009 1.576 1.00 0.00 C ATOM 42 CG GLU A 11 -7.388 -1.649 0.590 1.00 0.00 C ATOM 43 CD GLU A 11 -8.700 -1.364 1.323 1.00 0.00 C ATOM 44 OE1 GLU A 11 -8.961 -2.077 2.317 1.00 0.00 O ATOM 45 OE2 GLU A 11 -9.413 -0.440 0.875 1.00 0.00 O ATOM 0 H GLU A 11 -3.995 -3.140 0.506 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.161 -0.421 0.696 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.173 -3.093 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.543 -1.660 2.574 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.095 -0.775 0.009 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.532 -2.467 -0.116 1.00 0.00 H new ATOM 52 N CYS A 12 -3.144 -0.172 2.216 1.00 0.00 N ATOM 53 CA CYS A 12 -2.211 0.177 3.268 1.00 0.00 C ATOM 54 C CYS A 12 -2.820 1.253 4.155 1.00 0.00 C ATOM 55 O CYS A 12 -3.250 0.933 5.262 1.00 0.00 O ATOM 56 CB CYS A 12 -0.903 0.663 2.647 1.00 0.00 C ATOM 57 SG CYS A 12 -0.762 -0.030 0.980 1.00 0.00 S ATOM 0 H CYS A 12 -3.057 0.396 1.373 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.001 -0.699 3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.885 1.752 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.056 0.353 3.259 1.00 0.00 H new ATOM 62 N SER A 13 -2.845 2.484 3.666 1.00 0.00 N ATOM 63 CA SER A 13 -3.405 3.582 4.434 1.00 0.00 C ATOM 64 C SER A 13 -4.575 4.211 3.673 1.00 0.00 C ATOM 65 O SER A 13 -4.954 5.350 3.940 1.00 0.00 O ATOM 66 CB SER A 13 -2.342 4.639 4.739 1.00 0.00 C ATOM 67 OG SER A 13 -1.880 4.559 6.084 1.00 0.00 O ATOM 0 H SER A 13 -2.486 2.745 2.747 1.00 0.00 H new ATOM 0 HA SER A 13 -3.768 3.185 5.382 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.500 4.513 4.058 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.754 5.631 4.556 1.00 0.00 H new ATOM 0 HG SER A 13 -1.608 5.449 6.390 1.00 0.00 H new ATOM 73 N LYS A 14 -5.115 3.439 2.740 1.00 0.00 N ATOM 74 CA LYS A 14 -6.235 3.905 1.939 1.00 0.00 C ATOM 75 C LYS A 14 -7.056 4.908 2.752 1.00 0.00 C ATOM 76 O LYS A 14 -7.466 5.944 2.234 1.00 0.00 O ATOM 77 CB LYS A 14 -7.050 2.720 1.418 1.00 0.00 C ATOM 78 CG LYS A 14 -7.943 3.142 0.250 1.00 0.00 C ATOM 79 CD LYS A 14 -7.212 2.983 -1.085 1.00 0.00 C ATOM 80 CE LYS A 14 -6.833 4.348 -1.667 1.00 0.00 C ATOM 81 NZ LYS A 14 -7.624 4.627 -2.887 1.00 0.00 N ATOM 0 H LYS A 14 -4.798 2.495 2.521 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.878 4.430 1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.378 1.924 1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.664 2.314 2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.851 2.539 0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.250 4.180 0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.314 2.382 -0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.847 2.446 -1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.009 5.128 -0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.769 4.367 -1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.356 5.556 -3.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.436 3.892 -3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.637 4.629 -2.651 1.00 0.00 H new ATOM 95 N SER A 15 -7.271 4.563 4.013 1.00 0.00 N ATOM 96 CA SER A 15 -8.036 5.420 4.905 1.00 0.00 C ATOM 97 C SER A 15 -7.740 6.889 4.597 1.00 0.00 C ATOM 98 O SER A 15 -8.609 7.747 4.757 1.00 0.00 O ATOM 99 CB SER A 15 -7.723 5.110 6.370 1.00 0.00 C ATOM 100 OG SER A 15 -8.906 4.903 7.136 1.00 0.00 O ATOM 0 H SER A 15 -6.929 3.702 4.439 1.00 0.00 H new ATOM 0 HA SER A 15 -9.096 5.227 4.741 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.095 4.221 6.426 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.152 5.932 6.801 1.00 0.00 H new ATOM 0 HG SER A 15 -8.664 4.706 8.065 1.00 0.00 H new ATOM 106 N GLY A 16 -6.514 7.135 4.163 1.00 0.00 N ATOM 107 CA GLY A 16 -6.094 8.486 3.832 1.00 0.00 C ATOM 108 C GLY A 16 -4.894 8.470 2.884 1.00 0.00 C ATOM 109 O GLY A 16 -3.930 9.210 3.084 1.00 0.00 O ATOM 0 H GLY A 16 -5.797 6.421 4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.921 9.024 3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.834 9.024 4.744 1.00 0.00 H new ATOM 113 N THR A 17 -4.990 7.621 1.872 1.00 0.00 N ATOM 114 CA THR A 17 -3.922 7.500 0.893 1.00 0.00 C ATOM 115 C THR A 17 -2.827 6.566 1.410 1.00 0.00 C ATOM 116 O THR A 17 -2.449 6.635 2.579 1.00 0.00 O ATOM 117 CB THR A 17 -3.419 8.907 0.567 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.242 8.893 -0.848 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.015 9.167 1.115 1.00 0.00 C ATOM 0 H THR A 17 -5.790 7.010 1.708 1.00 0.00 H new ATOM 0 HA THR A 17 -4.281 7.046 -0.031 1.00 0.00 H new ATOM 0 HB THR A 17 -4.111 9.644 0.975 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.919 9.769 -1.146 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.705 10.179 0.856 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.021 9.055 2.199 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.317 8.452 0.681 1.00 0.00 H new ATOM 127 N CYS A 18 -2.349 5.714 0.515 1.00 0.00 N ATOM 128 CA CYS A 18 -1.304 4.767 0.868 1.00 0.00 C ATOM 129 C CYS A 18 -0.283 5.485 1.754 1.00 0.00 C ATOM 130 O CYS A 18 -0.141 6.705 1.679 1.00 0.00 O ATOM 131 CB CYS A 18 -0.652 4.156 -0.374 1.00 0.00 C ATOM 132 SG CYS A 18 1.071 3.589 -0.136 1.00 0.00 S ATOM 0 H CYS A 18 -2.665 5.659 -0.453 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.737 3.932 1.419 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.255 3.311 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.669 4.894 -1.176 1.00 0.00 H new ATOM 137 N ASN A 19 0.401 4.697 2.571 1.00 0.00 N ATOM 138 CA ASN A 19 1.404 5.243 3.468 1.00 0.00 C ATOM 139 C ASN A 19 2.528 4.221 3.652 1.00 0.00 C ATOM 140 O ASN A 19 2.851 3.802 4.759 1.00 0.00 O ATOM 141 CB ASN A 19 0.806 5.541 4.846 1.00 0.00 C ATOM 142 CG ASN A 19 1.715 6.474 5.647 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.760 6.089 6.146 1.00 0.00 O ATOM 144 ND2 ASN A 19 1.260 7.721 5.744 1.00 0.00 N ATOM 0 H ASN A 19 0.280 3.686 2.630 1.00 0.00 H new ATOM 0 HA ASN A 19 1.781 6.167 3.030 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.177 5.997 4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.662 4.609 5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.794 8.420 6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.377 7.978 5.302 1.00 0.00 H new ATOM 151 N CYS A 20 3.121 3.827 2.523 1.00 0.00 N ATOM 152 CA CYS A 20 4.205 2.865 2.520 1.00 0.00 C ATOM 153 C CYS A 20 5.530 3.589 2.716 1.00 0.00 C ATOM 154 O CYS A 20 6.539 3.131 2.183 1.00 0.00 O ATOM 155 CB CYS A 20 4.198 2.095 1.204 1.00 0.00 C ATOM 156 SG CYS A 20 3.123 0.648 1.385 1.00 0.00 S ATOM 0 H CYS A 20 2.860 4.167 1.597 1.00 0.00 H new ATOM 0 HA CYS A 20 4.074 2.157 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.841 2.732 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.209 1.784 0.942 1.00 0.00 H new ATOM 161 N GLY A 21 5.504 4.687 3.459 1.00 0.00 N ATOM 162 CA GLY A 21 6.715 5.451 3.706 1.00 0.00 C ATOM 163 C GLY A 21 7.922 4.527 3.880 1.00 0.00 C ATOM 164 O GLY A 21 8.684 4.310 2.938 1.00 0.00 O ATOM 0 H GLY A 21 4.664 5.065 3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.893 6.135 2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.588 6.061 4.600 1.00 0.00 H new ATOM 168 N GLY A 22 8.058 4.005 5.090 1.00 0.00 N ATOM 169 CA GLY A 22 9.160 3.110 5.400 1.00 0.00 C ATOM 170 C GLY A 22 9.021 1.789 4.640 1.00 0.00 C ATOM 171 O GLY A 22 8.637 1.777 3.473 1.00 0.00 O ATOM 0 H GLY A 22 7.423 4.185 5.868 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.105 3.586 5.139 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.186 2.916 6.472 1.00 0.00 H new ATOM 175 N SER A 23 9.344 0.708 5.335 1.00 0.00 N ATOM 176 CA SER A 23 9.259 -0.616 4.740 1.00 0.00 C ATOM 177 C SER A 23 7.810 -1.105 4.754 1.00 0.00 C ATOM 178 O SER A 23 7.044 -0.761 5.651 1.00 0.00 O ATOM 179 CB SER A 23 10.162 -1.608 5.476 1.00 0.00 C ATOM 180 OG SER A 23 11.181 -2.133 4.630 1.00 0.00 O ATOM 0 H SER A 23 9.665 0.721 6.303 1.00 0.00 H new ATOM 0 HA SER A 23 9.602 -0.550 3.708 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.621 -1.114 6.332 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.558 -2.427 5.867 1.00 0.00 H new ATOM 0 HG SER A 23 11.737 -2.761 5.138 1.00 0.00 H new ATOM 186 N CYS A 24 7.478 -1.901 3.748 1.00 0.00 N ATOM 187 CA CYS A 24 6.135 -2.441 3.632 1.00 0.00 C ATOM 188 C CYS A 24 5.841 -3.267 4.884 1.00 0.00 C ATOM 189 O CYS A 24 6.648 -4.104 5.286 1.00 0.00 O ATOM 190 CB CYS A 24 5.963 -3.263 2.352 1.00 0.00 C ATOM 191 SG CYS A 24 6.071 -2.299 0.800 1.00 0.00 S ATOM 0 H CYS A 24 8.117 -2.185 3.005 1.00 0.00 H new ATOM 0 HA CYS A 24 5.417 -1.624 3.559 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.725 -4.043 2.333 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.995 -3.763 2.386 1.00 0.00 H new ATOM 196 N THR A 25 4.680 -3.005 5.468 1.00 0.00 N ATOM 197 CA THR A 25 4.268 -3.715 6.667 1.00 0.00 C ATOM 198 C THR A 25 3.061 -4.606 6.371 1.00 0.00 C ATOM 199 O THR A 25 2.869 -5.634 7.019 1.00 0.00 O ATOM 200 CB THR A 25 4.005 -2.678 7.762 1.00 0.00 C ATOM 201 OG1 THR A 25 3.856 -3.456 8.948 1.00 0.00 O ATOM 202 CG2 THR A 25 2.651 -1.986 7.600 1.00 0.00 C ATOM 0 H THR A 25 4.012 -2.311 5.133 1.00 0.00 H new ATOM 0 HA THR A 25 5.050 -4.388 7.017 1.00 0.00 H new ATOM 0 HB THR A 25 4.799 -1.931 7.752 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.684 -2.863 9.709 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.515 -1.261 8.402 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.617 -1.474 6.638 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.855 -2.729 7.644 1.00 0.00 H new ATOM 210 N CYS A 26 2.276 -4.180 5.392 1.00 0.00 N ATOM 211 CA CYS A 26 1.092 -4.927 5.002 1.00 0.00 C ATOM 212 C CYS A 26 1.541 -6.163 4.221 1.00 0.00 C ATOM 213 O CYS A 26 2.710 -6.283 3.858 1.00 0.00 O ATOM 214 CB CYS A 26 0.118 -4.065 4.198 1.00 0.00 C ATOM 215 SG CYS A 26 0.896 -2.696 3.266 1.00 0.00 S ATOM 0 H CYS A 26 2.437 -3.327 4.857 1.00 0.00 H new ATOM 0 HA CYS A 26 0.546 -5.239 5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.418 -4.705 3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.623 -3.647 4.879 1.00 0.00 H new ATOM 220 N THR A 27 0.586 -7.053 3.984 1.00 0.00 N ATOM 221 CA THR A 27 0.869 -8.275 3.251 1.00 0.00 C ATOM 222 C THR A 27 0.357 -8.165 1.813 1.00 0.00 C ATOM 223 O THR A 27 -0.719 -7.623 1.573 1.00 0.00 O ATOM 224 CB THR A 27 0.253 -9.442 4.026 1.00 0.00 C ATOM 225 OG1 THR A 27 1.114 -9.604 5.151 1.00 0.00 O ATOM 226 CG2 THR A 27 0.370 -10.770 3.275 1.00 0.00 C ATOM 0 H THR A 27 -0.383 -6.951 4.287 1.00 0.00 H new ATOM 0 HA THR A 27 1.942 -8.448 3.169 1.00 0.00 H new ATOM 0 HB THR A 27 -0.797 -9.230 4.228 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.787 -10.340 5.710 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.082 -11.565 3.868 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.146 -10.693 2.318 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.422 -10.999 3.103 1.00 0.00 H new ATOM 234 N ASN A 28 1.156 -8.688 0.894 1.00 0.00 N ATOM 235 CA ASN A 28 0.799 -8.655 -0.513 1.00 0.00 C ATOM 236 C ASN A 28 0.545 -7.207 -0.938 1.00 0.00 C ATOM 237 O ASN A 28 -0.586 -6.780 -1.149 1.00 0.00 O ATOM 238 CB ASN A 28 -0.479 -9.455 -0.777 1.00 0.00 C ATOM 239 CG ASN A 28 -0.350 -10.885 -0.249 1.00 0.00 C ATOM 240 OD1 ASN A 28 0.733 -11.386 0.003 1.00 0.00 O ATOM 241 ND2 ASN A 28 -1.512 -11.511 -0.096 1.00 0.00 N ATOM 0 H ASN A 28 2.049 -9.137 1.097 1.00 0.00 H new ATOM 0 HA ASN A 28 1.622 -9.092 -1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.326 -8.962 -0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.685 -9.476 -1.847 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.533 -12.470 0.252 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.383 -11.033 -0.326 1.00 0.00 H new ATOM 248 N CYS A 29 1.643 -6.456 -1.058 1.00 0.00 N ATOM 249 CA CYS A 29 1.580 -5.063 -1.454 1.00 0.00 C ATOM 250 C CYS A 29 1.803 -4.948 -2.955 1.00 0.00 C ATOM 251 O CYS A 29 2.163 -5.946 -3.578 1.00 0.00 O ATOM 252 CB CYS A 29 2.633 -4.267 -0.686 1.00 0.00 C ATOM 253 SG CYS A 29 2.098 -2.540 -0.587 1.00 0.00 S ATOM 0 H CYS A 29 2.587 -6.800 -0.884 1.00 0.00 H new ATOM 0 HA CYS A 29 0.597 -4.656 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.764 -4.680 0.314 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.598 -4.335 -1.188 1.00 0.00 H new ATOM 258 N SER A 30 1.591 -3.759 -3.500 1.00 0.00 N ATOM 259 CA SER A 30 1.775 -3.545 -4.926 1.00 0.00 C ATOM 260 C SER A 30 1.559 -2.069 -5.265 1.00 0.00 C ATOM 261 O SER A 30 0.636 -1.726 -6.004 1.00 0.00 O ATOM 262 CB SER A 30 0.823 -4.422 -5.741 1.00 0.00 C ATOM 263 OG SER A 30 1.313 -4.661 -7.058 1.00 0.00 O ATOM 0 H SER A 30 1.294 -2.934 -2.980 1.00 0.00 H new ATOM 0 HA SER A 30 2.796 -3.825 -5.186 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.679 -5.374 -5.229 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.153 -3.941 -5.799 1.00 0.00 H new ATOM 0 HG SER A 30 0.678 -5.226 -7.546 1.00 0.00 H new ATOM 269 N CYS A 31 2.426 -1.233 -4.710 1.00 0.00 N ATOM 270 CA CYS A 31 2.341 0.196 -4.946 1.00 0.00 C ATOM 271 C CYS A 31 3.636 0.650 -5.621 1.00 0.00 C ATOM 272 O CYS A 31 4.707 0.113 -5.341 1.00 0.00 O ATOM 273 CB CYS A 31 2.072 0.968 -3.652 1.00 0.00 C ATOM 274 SG CYS A 31 1.303 -0.019 -2.316 1.00 0.00 S ATOM 0 H CYS A 31 3.190 -1.520 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 31 1.497 0.409 -5.602 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.014 1.377 -3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.424 1.815 -3.878 1.00 0.00 H new ATOM 279 N LYS A 32 3.498 1.633 -6.499 1.00 0.00 N ATOM 280 CA LYS A 32 4.643 2.165 -7.217 1.00 0.00 C ATOM 281 C LYS A 32 5.342 3.213 -6.349 1.00 0.00 C ATOM 282 O LYS A 32 6.467 3.614 -6.639 1.00 0.00 O ATOM 283 CB LYS A 32 4.220 2.686 -8.591 1.00 0.00 C ATOM 284 CG LYS A 32 5.086 2.082 -9.698 1.00 0.00 C ATOM 285 CD LYS A 32 4.252 1.198 -10.626 1.00 0.00 C ATOM 286 CE LYS A 32 4.162 1.805 -12.027 1.00 0.00 C ATOM 287 NZ LYS A 32 4.125 0.739 -13.054 1.00 0.00 N ATOM 0 H LYS A 32 2.608 2.075 -6.729 1.00 0.00 H new ATOM 0 HA LYS A 32 5.370 1.377 -7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.173 2.442 -8.770 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.302 3.773 -8.613 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.554 2.880 -10.274 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.890 1.494 -9.256 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.697 0.205 -10.684 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.250 1.075 -10.214 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.268 2.424 -12.105 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.017 2.457 -12.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.064 1.169 -13.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.990 0.165 -12.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.295 0.133 -12.895 1.00 0.00 H new ATOM 301 N SER A 33 4.644 3.628 -5.301 1.00 0.00 N ATOM 302 CA SER A 33 5.184 4.622 -4.388 1.00 0.00 C ATOM 303 C SER A 33 5.859 3.932 -3.203 1.00 0.00 C ATOM 304 O SER A 33 6.138 4.568 -2.187 1.00 0.00 O ATOM 305 CB SER A 33 4.088 5.571 -3.898 1.00 0.00 C ATOM 306 OG SER A 33 4.368 6.928 -4.232 1.00 0.00 O ATOM 0 H SER A 33 3.710 3.294 -5.064 1.00 0.00 H new ATOM 0 HA SER A 33 5.926 5.213 -4.925 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.133 5.279 -4.336 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.984 5.478 -2.817 1.00 0.00 H new ATOM 0 HG SER A 33 3.644 7.502 -3.904 1.00 0.00 H new ATOM 312 N CYS A 34 6.101 2.641 -3.370 1.00 0.00 N ATOM 313 CA CYS A 34 6.739 1.858 -2.324 1.00 0.00 C ATOM 314 C CYS A 34 7.653 0.824 -2.988 1.00 0.00 C ATOM 315 O CYS A 34 8.814 0.682 -2.608 1.00 0.00 O ATOM 316 CB CYS A 34 5.711 1.200 -1.403 1.00 0.00 C ATOM 317 SG CYS A 34 4.752 -0.158 -2.166 1.00 0.00 S ATOM 0 H CYS A 34 5.867 2.117 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 34 7.333 2.513 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.227 0.812 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.017 1.964 -1.053 1.00 0.00 H new ATOM 322 N LYS A 35 7.094 0.131 -3.968 1.00 0.00 N ATOM 323 CA LYS A 35 7.843 -0.885 -4.688 1.00 0.00 C ATOM 324 C LYS A 35 8.531 -0.244 -5.895 1.00 0.00 C ATOM 325 O LYS A 35 8.344 -0.688 -7.028 1.00 0.00 O ATOM 326 CB LYS A 35 6.938 -2.064 -5.049 1.00 0.00 C ATOM 327 CG LYS A 35 6.587 -2.887 -3.808 1.00 0.00 C ATOM 328 CD LYS A 35 5.177 -3.469 -3.918 1.00 0.00 C ATOM 329 CE LYS A 35 5.209 -4.872 -4.530 1.00 0.00 C ATOM 330 NZ LYS A 35 5.221 -4.792 -6.008 1.00 0.00 N ATOM 0 H LYS A 35 6.131 0.253 -4.281 1.00 0.00 H new ATOM 0 HA LYS A 35 8.628 -1.300 -4.056 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.024 -1.696 -5.516 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.437 -2.699 -5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.309 -3.694 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.657 -2.260 -2.919 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.718 -3.510 -2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.557 -2.815 -4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.092 -5.407 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.340 -5.440 -4.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.351 -5.219 -6.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.273 -3.796 -6.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.047 -5.305 -6.377 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.174 1.151 -0.292 1.00 0.00 CD HETATM 346 CD CD A 102 4.127 -1.353 0.064 1.00 0.00 CD HETATM 347 CD CD A 103 0.169 -2.325 1.141 1.00 0.00 CD