USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 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 180: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 68:sc= 1.19 USER MOD Single : A 19 ASN : amide:sc=-0.00396 X(o=-0.004,f=-0.38) USER MOD Single : A 23 SER OG : rot -55:sc= 1.13 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= -0.0109 X(o=-0.011,f=-0.027) 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 -43:sc= 0.163 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -10.612 -6.339 -3.357 1.00 0.00 N ATOM 2 CA ASP A 8 -10.040 -5.715 -2.178 1.00 0.00 C ATOM 3 C ASP A 8 -8.989 -4.688 -2.608 1.00 0.00 C ATOM 4 O ASP A 8 -8.087 -5.005 -3.381 1.00 0.00 O ATOM 5 CB ASP A 8 -9.350 -6.751 -1.287 1.00 0.00 C ATOM 6 CG ASP A 8 -9.679 -6.641 0.203 1.00 0.00 C ATOM 7 OD1 ASP A 8 -10.872 -6.425 0.508 1.00 0.00 O ATOM 8 OD2 ASP A 8 -8.728 -6.774 1.004 1.00 0.00 O ATOM 0 HA ASP A 8 -10.849 -5.241 -1.622 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.626 -7.747 -1.632 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.271 -6.657 -1.414 1.00 0.00 H new ATOM 13 N PRO A 9 -9.148 -3.447 -2.078 1.00 0.00 N ATOM 14 CA PRO A 9 -8.224 -2.372 -2.397 1.00 0.00 C ATOM 15 C PRO A 9 -6.894 -2.555 -1.664 1.00 0.00 C ATOM 16 O PRO A 9 -6.774 -3.417 -0.795 1.00 0.00 O ATOM 17 CB PRO A 9 -8.950 -1.097 -2.001 1.00 0.00 C ATOM 18 CG PRO A 9 -10.055 -1.526 -1.049 1.00 0.00 C ATOM 19 CD PRO A 9 -10.206 -3.035 -1.159 1.00 0.00 C ATOM 0 HA PRO A 9 -7.955 -2.349 -3.453 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.270 -0.394 -1.519 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.362 -0.594 -2.876 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.810 -1.241 -0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.991 -1.029 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.096 -3.516 -0.187 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.190 -3.308 -1.540 1.00 0.00 H new ATOM 27 N CYS A 10 -5.928 -1.729 -2.042 1.00 0.00 N ATOM 28 CA CYS A 10 -4.611 -1.790 -1.431 1.00 0.00 C ATOM 29 C CYS A 10 -4.679 -1.091 -0.072 1.00 0.00 C ATOM 30 O CYS A 10 -5.622 -0.348 0.202 1.00 0.00 O ATOM 31 CB CYS A 10 -3.541 -1.175 -2.336 1.00 0.00 C ATOM 32 SG CYS A 10 -1.959 -2.095 -2.384 1.00 0.00 S ATOM 0 H CYS A 10 -6.031 -1.015 -2.763 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.320 -2.831 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.937 -1.107 -3.349 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.343 -0.156 -2.002 1.00 0.00 H new ATOM 37 N GLU A 11 -3.670 -1.353 0.745 1.00 0.00 N ATOM 38 CA GLU A 11 -3.604 -0.758 2.069 1.00 0.00 C ATOM 39 C GLU A 11 -2.800 0.543 2.027 1.00 0.00 C ATOM 40 O GLU A 11 -2.283 1.022 3.033 1.00 0.00 O ATOM 41 CB GLU A 11 -3.007 -1.738 3.080 1.00 0.00 C ATOM 42 CG GLU A 11 -4.081 -2.679 3.630 1.00 0.00 C ATOM 43 CD GLU A 11 -3.705 -3.184 5.025 1.00 0.00 C ATOM 44 OE1 GLU A 11 -2.972 -4.194 5.085 1.00 0.00 O ATOM 45 OE2 GLU A 11 -4.159 -2.547 6.000 1.00 0.00 O ATOM 0 H GLU A 11 -2.891 -1.970 0.516 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.618 -0.525 2.393 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.217 -2.320 2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.548 -1.186 3.900 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.038 -2.159 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.208 -3.525 2.955 1.00 0.00 H new ATOM 52 N CYS A 12 -2.708 1.111 0.821 1.00 0.00 N ATOM 53 CA CYS A 12 -1.984 2.348 0.609 1.00 0.00 C ATOM 54 C CYS A 12 -2.712 3.490 1.302 1.00 0.00 C ATOM 55 O CYS A 12 -2.212 3.986 2.310 1.00 0.00 O ATOM 56 CB CYS A 12 -1.860 2.614 -0.889 1.00 0.00 C ATOM 57 SG CYS A 12 -0.494 1.621 -1.543 1.00 0.00 S ATOM 0 H CYS A 12 -3.132 0.724 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.983 2.269 1.033 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.790 2.358 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.678 3.673 -1.071 1.00 0.00 H new ATOM 62 N SER A 13 -3.857 3.881 0.763 1.00 0.00 N ATOM 63 CA SER A 13 -4.630 4.964 1.348 1.00 0.00 C ATOM 64 C SER A 13 -5.619 4.407 2.372 1.00 0.00 C ATOM 65 O SER A 13 -6.369 5.161 2.992 1.00 0.00 O ATOM 66 CB SER A 13 -5.371 5.757 0.270 1.00 0.00 C ATOM 67 OG SER A 13 -6.154 4.912 -0.571 1.00 0.00 O ATOM 0 H SER A 13 -4.269 3.467 -0.073 1.00 0.00 H new ATOM 0 HA SER A 13 -3.941 5.643 1.850 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.017 6.496 0.743 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.650 6.305 -0.337 1.00 0.00 H new ATOM 0 HG SER A 13 -6.613 5.456 -1.245 1.00 0.00 H new ATOM 73 N LYS A 14 -5.592 3.090 2.518 1.00 0.00 N ATOM 74 CA LYS A 14 -6.478 2.423 3.457 1.00 0.00 C ATOM 75 C LYS A 14 -6.402 3.128 4.812 1.00 0.00 C ATOM 76 O LYS A 14 -7.426 3.522 5.370 1.00 0.00 O ATOM 77 CB LYS A 14 -6.161 0.927 3.523 1.00 0.00 C ATOM 78 CG LYS A 14 -7.016 0.232 4.585 1.00 0.00 C ATOM 79 CD LYS A 14 -7.886 -0.861 3.961 1.00 0.00 C ATOM 80 CE LYS A 14 -7.960 -2.088 4.870 1.00 0.00 C ATOM 81 NZ LYS A 14 -8.257 -3.303 4.079 1.00 0.00 N ATOM 0 H LYS A 14 -4.971 2.467 2.002 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.512 2.491 3.119 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.341 0.470 2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.105 0.785 3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.371 -0.203 5.348 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.650 0.965 5.084 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.890 -0.475 3.783 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.478 -1.146 2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.015 -2.213 5.399 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.731 -1.942 5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.304 -4.127 4.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.170 -3.187 3.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.507 -3.450 3.374 1.00 0.00 H new ATOM 95 N SER A 15 -5.180 3.265 5.304 1.00 0.00 N ATOM 96 CA SER A 15 -4.957 3.916 6.584 1.00 0.00 C ATOM 97 C SER A 15 -5.428 5.370 6.521 1.00 0.00 C ATOM 98 O SER A 15 -5.704 5.982 7.551 1.00 0.00 O ATOM 99 CB SER A 15 -3.481 3.853 6.985 1.00 0.00 C ATOM 100 OG SER A 15 -3.271 4.310 8.318 1.00 0.00 O ATOM 0 H SER A 15 -4.333 2.936 4.839 1.00 0.00 H new ATOM 0 HA SER A 15 -5.534 3.386 7.342 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.124 2.827 6.893 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.892 4.459 6.297 1.00 0.00 H new ATOM 0 HG SER A 15 -2.317 4.253 8.537 1.00 0.00 H new ATOM 106 N GLY A 16 -5.505 5.881 5.301 1.00 0.00 N ATOM 107 CA GLY A 16 -5.937 7.253 5.090 1.00 0.00 C ATOM 108 C GLY A 16 -5.219 7.876 3.892 1.00 0.00 C ATOM 109 O GLY A 16 -5.718 8.823 3.287 1.00 0.00 O ATOM 0 H GLY A 16 -5.276 5.370 4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.014 7.278 4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -5.737 7.842 5.985 1.00 0.00 H new ATOM 113 N THR A 17 -4.055 7.319 3.585 1.00 0.00 N ATOM 114 CA THR A 17 -3.261 7.811 2.471 1.00 0.00 C ATOM 115 C THR A 17 -1.985 6.979 2.320 1.00 0.00 C ATOM 116 O THR A 17 -1.341 6.638 3.310 1.00 0.00 O ATOM 117 CB THR A 17 -2.994 9.299 2.699 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.902 9.953 1.818 1.00 0.00 O ATOM 119 CG2 THR A 17 -1.614 9.730 2.200 1.00 0.00 C ATOM 0 H THR A 17 -3.644 6.533 4.088 1.00 0.00 H new ATOM 0 HA THR A 17 -3.795 7.705 1.527 1.00 0.00 H new ATOM 0 HB THR A 17 -3.082 9.525 3.762 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.820 9.807 2.128 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.476 10.795 2.386 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.844 9.167 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.537 9.536 1.130 1.00 0.00 H new ATOM 127 N CYS A 18 -1.658 6.678 1.071 1.00 0.00 N ATOM 128 CA CYS A 18 -0.471 5.895 0.777 1.00 0.00 C ATOM 129 C CYS A 18 0.663 6.382 1.682 1.00 0.00 C ATOM 130 O CYS A 18 0.927 7.581 1.762 1.00 0.00 O ATOM 131 CB CYS A 18 -0.094 5.974 -0.703 1.00 0.00 C ATOM 132 SG CYS A 18 1.560 5.303 -1.111 1.00 0.00 S ATOM 0 H CYS A 18 -2.195 6.963 0.252 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.668 4.842 0.978 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.843 5.435 -1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.136 7.016 -1.019 1.00 0.00 H new ATOM 137 N ASN A 19 1.303 5.428 2.340 1.00 0.00 N ATOM 138 CA ASN A 19 2.401 5.744 3.236 1.00 0.00 C ATOM 139 C ASN A 19 3.476 4.663 3.122 1.00 0.00 C ATOM 140 O ASN A 19 3.918 4.076 4.108 1.00 0.00 O ATOM 141 CB ASN A 19 1.931 5.790 4.692 1.00 0.00 C ATOM 142 CG ASN A 19 2.866 6.652 5.544 1.00 0.00 C ATOM 143 OD1 ASN A 19 4.077 6.506 5.523 1.00 0.00 O ATOM 144 ND2 ASN A 19 2.237 7.554 6.292 1.00 0.00 N ATOM 0 H ASN A 19 1.082 4.435 2.270 1.00 0.00 H new ATOM 0 HA ASN A 19 2.794 6.720 2.953 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.918 6.191 4.738 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.893 4.779 5.097 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.772 8.178 6.897 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.220 7.622 6.261 1.00 0.00 H new ATOM 151 N CYS A 20 3.891 4.408 1.878 1.00 0.00 N ATOM 152 CA CYS A 20 4.907 3.414 1.595 1.00 0.00 C ATOM 153 C CYS A 20 6.287 4.030 1.766 1.00 0.00 C ATOM 154 O CYS A 20 7.263 3.431 1.319 1.00 0.00 O ATOM 155 CB CYS A 20 4.719 2.887 0.175 1.00 0.00 C ATOM 156 SG CYS A 20 3.189 1.922 0.110 1.00 0.00 S ATOM 0 H CYS A 20 3.530 4.885 1.052 1.00 0.00 H new ATOM 0 HA CYS A 20 4.814 2.580 2.291 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.673 3.715 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.568 2.268 -0.114 1.00 0.00 H new ATOM 161 N GLY A 21 6.345 5.195 2.397 1.00 0.00 N ATOM 162 CA GLY A 21 7.616 5.867 2.610 1.00 0.00 C ATOM 163 C GLY A 21 8.057 5.753 4.072 1.00 0.00 C ATOM 164 O GLY A 21 8.563 6.714 4.647 1.00 0.00 O ATOM 0 H GLY A 21 5.533 5.690 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.376 5.430 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.527 6.918 2.334 1.00 0.00 H new ATOM 168 N GLY A 22 7.849 4.569 4.628 1.00 0.00 N ATOM 169 CA GLY A 22 8.220 4.317 6.010 1.00 0.00 C ATOM 170 C GLY A 22 8.293 2.815 6.292 1.00 0.00 C ATOM 171 O GLY A 22 9.283 2.330 6.841 1.00 0.00 O ATOM 0 H GLY A 22 7.429 3.774 4.147 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.185 4.778 6.221 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.493 4.781 6.676 1.00 0.00 H new ATOM 175 N SER A 23 7.233 2.120 5.907 1.00 0.00 N ATOM 176 CA SER A 23 7.164 0.683 6.113 1.00 0.00 C ATOM 177 C SER A 23 5.879 0.127 5.497 1.00 0.00 C ATOM 178 O SER A 23 4.826 0.138 6.134 1.00 0.00 O ATOM 179 CB SER A 23 7.234 0.335 7.601 1.00 0.00 C ATOM 180 OG SER A 23 6.203 -0.571 7.987 1.00 0.00 O ATOM 0 H SER A 23 6.414 2.525 5.453 1.00 0.00 H new ATOM 0 HA SER A 23 8.022 0.226 5.621 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.206 -0.105 7.825 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.154 1.248 8.191 1.00 0.00 H new ATOM 0 HG SER A 23 5.331 -0.199 7.738 1.00 0.00 H new ATOM 186 N CYS A 24 6.007 -0.346 4.266 1.00 0.00 N ATOM 187 CA CYS A 24 4.869 -0.904 3.557 1.00 0.00 C ATOM 188 C CYS A 24 4.091 -1.797 4.526 1.00 0.00 C ATOM 189 O CYS A 24 4.678 -2.425 5.406 1.00 0.00 O ATOM 190 CB CYS A 24 5.302 -1.666 2.303 1.00 0.00 C ATOM 191 SG CYS A 24 3.955 -2.015 1.113 1.00 0.00 S ATOM 0 H CYS A 24 6.882 -0.354 3.742 1.00 0.00 H new ATOM 0 HA CYS A 24 4.224 -0.098 3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.077 -1.091 1.795 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.753 -2.611 2.607 1.00 0.00 H new ATOM 196 N THR A 25 2.780 -1.827 4.332 1.00 0.00 N ATOM 197 CA THR A 25 1.916 -2.632 5.177 1.00 0.00 C ATOM 198 C THR A 25 1.133 -3.640 4.334 1.00 0.00 C ATOM 199 O THR A 25 0.823 -4.736 4.798 1.00 0.00 O ATOM 200 CB THR A 25 1.021 -1.685 5.978 1.00 0.00 C ATOM 201 OG1 THR A 25 0.321 -0.944 4.982 1.00 0.00 O ATOM 202 CG2 THR A 25 1.822 -0.624 6.736 1.00 0.00 C ATOM 0 H THR A 25 2.296 -1.306 3.601 1.00 0.00 H new ATOM 0 HA THR A 25 2.497 -3.227 5.882 1.00 0.00 H new ATOM 0 HB THR A 25 0.422 -2.261 6.683 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.284 -0.306 5.414 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.139 0.022 7.288 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.503 -1.112 7.433 1.00 0.00 H new ATOM 0 HG23 THR A 25 2.395 -0.025 6.028 1.00 0.00 H new ATOM 210 N CYS A 26 0.836 -3.232 3.108 1.00 0.00 N ATOM 211 CA CYS A 26 0.095 -4.086 2.194 1.00 0.00 C ATOM 212 C CYS A 26 1.048 -5.155 1.654 1.00 0.00 C ATOM 213 O CYS A 26 2.211 -4.869 1.373 1.00 0.00 O ATOM 214 CB CYS A 26 -0.556 -3.279 1.069 1.00 0.00 C ATOM 215 SG CYS A 26 -0.257 -1.475 1.146 1.00 0.00 S ATOM 0 H CYS A 26 1.095 -2.322 2.727 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.724 -4.569 2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.189 -3.653 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.631 -3.456 1.089 1.00 0.00 H new ATOM 220 N THR A 27 0.519 -6.362 1.527 1.00 0.00 N ATOM 221 CA THR A 27 1.309 -7.474 1.025 1.00 0.00 C ATOM 222 C THR A 27 1.373 -7.437 -0.504 1.00 0.00 C ATOM 223 O THR A 27 2.456 -7.378 -1.081 1.00 0.00 O ATOM 224 CB THR A 27 0.706 -8.769 1.576 1.00 0.00 C ATOM 225 OG1 THR A 27 1.486 -9.049 2.736 1.00 0.00 O ATOM 226 CG2 THR A 27 0.955 -9.968 0.660 1.00 0.00 C ATOM 0 H THR A 27 -0.446 -6.595 1.762 1.00 0.00 H new ATOM 0 HA THR A 27 2.343 -7.409 1.364 1.00 0.00 H new ATOM 0 HB THR A 27 -0.367 -8.638 1.717 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.162 -9.872 3.157 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.507 -10.860 1.098 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.508 -9.779 -0.316 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.028 -10.121 0.544 1.00 0.00 H new ATOM 234 N ASN A 28 0.198 -7.472 -1.114 1.00 0.00 N ATOM 235 CA ASN A 28 0.108 -7.442 -2.564 1.00 0.00 C ATOM 236 C ASN A 28 0.160 -5.990 -3.044 1.00 0.00 C ATOM 237 O ASN A 28 -0.725 -5.505 -3.745 1.00 0.00 O ATOM 238 CB ASN A 28 -1.211 -8.052 -3.046 1.00 0.00 C ATOM 239 CG ASN A 28 -1.177 -9.578 -2.946 1.00 0.00 C ATOM 240 OD1 ASN A 28 -0.347 -10.246 -3.539 1.00 0.00 O ATOM 241 ND2 ASN A 28 -2.124 -10.090 -2.165 1.00 0.00 N ATOM 0 H ASN A 28 -0.699 -7.521 -0.631 1.00 0.00 H new ATOM 0 HA ASN A 28 0.941 -8.019 -2.966 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.036 -7.663 -2.449 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.397 -7.756 -4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.186 -11.100 -2.034 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.788 -9.473 -1.697 1.00 0.00 H new ATOM 248 N CYS A 29 1.232 -5.303 -2.644 1.00 0.00 N ATOM 249 CA CYS A 29 1.436 -3.916 -3.015 1.00 0.00 C ATOM 250 C CYS A 29 2.322 -3.842 -4.249 1.00 0.00 C ATOM 251 O CYS A 29 2.867 -4.871 -4.649 1.00 0.00 O ATOM 252 CB CYS A 29 2.071 -3.167 -1.846 1.00 0.00 C ATOM 253 SG CYS A 29 1.867 -1.388 -2.117 1.00 0.00 S ATOM 0 H CYS A 29 1.971 -5.694 -2.060 1.00 0.00 H new ATOM 0 HA CYS A 29 0.479 -3.450 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.601 -3.463 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.129 -3.418 -1.766 1.00 0.00 H new ATOM 258 N SER A 30 2.448 -2.654 -4.821 1.00 0.00 N ATOM 259 CA SER A 30 3.270 -2.478 -6.006 1.00 0.00 C ATOM 260 C SER A 30 3.535 -0.990 -6.244 1.00 0.00 C ATOM 261 O SER A 30 3.344 -0.491 -7.352 1.00 0.00 O ATOM 262 CB SER A 30 2.607 -3.103 -7.235 1.00 0.00 C ATOM 263 OG SER A 30 3.563 -3.505 -8.212 1.00 0.00 O ATOM 0 H SER A 30 1.995 -1.804 -4.486 1.00 0.00 H new ATOM 0 HA SER A 30 4.220 -2.987 -5.841 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.017 -3.967 -6.928 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.916 -2.386 -7.678 1.00 0.00 H new ATOM 0 HG SER A 30 3.100 -3.900 -8.980 1.00 0.00 H new ATOM 269 N CYS A 31 3.970 -0.323 -5.185 1.00 0.00 N ATOM 270 CA CYS A 31 4.262 1.098 -5.264 1.00 0.00 C ATOM 271 C CYS A 31 5.727 1.266 -5.672 1.00 0.00 C ATOM 272 O CYS A 31 6.043 1.302 -6.860 1.00 0.00 O ATOM 273 CB CYS A 31 3.951 1.815 -3.949 1.00 0.00 C ATOM 274 SG CYS A 31 2.372 2.738 -3.932 1.00 0.00 S ATOM 0 H CYS A 31 4.127 -0.740 -4.268 1.00 0.00 H new ATOM 0 HA CYS A 31 3.621 1.561 -6.014 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.934 1.079 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.763 2.508 -3.729 1.00 0.00 H new ATOM 279 N LYS A 32 6.582 1.362 -4.665 1.00 0.00 N ATOM 280 CA LYS A 32 8.006 1.525 -4.905 1.00 0.00 C ATOM 281 C LYS A 32 8.740 1.581 -3.563 1.00 0.00 C ATOM 282 O LYS A 32 8.262 2.202 -2.616 1.00 0.00 O ATOM 283 CB LYS A 32 8.263 2.740 -5.798 1.00 0.00 C ATOM 284 CG LYS A 32 8.588 2.307 -7.230 1.00 0.00 C ATOM 285 CD LYS A 32 10.090 2.399 -7.504 1.00 0.00 C ATOM 286 CE LYS A 32 10.360 2.964 -8.900 1.00 0.00 C ATOM 287 NZ LYS A 32 11.714 3.555 -8.967 1.00 0.00 N ATOM 0 H LYS A 32 6.316 1.330 -3.681 1.00 0.00 H new ATOM 0 HA LYS A 32 8.402 0.669 -5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.386 3.387 -5.800 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.090 3.325 -5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.248 1.284 -7.390 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.047 2.937 -7.936 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.562 3.033 -6.754 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.541 1.411 -7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.265 2.173 -9.644 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.614 3.721 -9.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.881 3.934 -9.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.792 4.324 -8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.423 2.824 -8.756 1.00 0.00 H new ATOM 301 N SER A 33 9.891 0.924 -3.528 1.00 0.00 N ATOM 302 CA SER A 33 10.695 0.892 -2.319 1.00 0.00 C ATOM 303 C SER A 33 10.046 -0.025 -1.281 1.00 0.00 C ATOM 304 O SER A 33 10.499 -0.096 -0.140 1.00 0.00 O ATOM 305 CB SER A 33 10.882 2.298 -1.743 1.00 0.00 C ATOM 306 OG SER A 33 11.949 2.352 -0.800 1.00 0.00 O ATOM 0 H SER A 33 10.285 0.411 -4.317 1.00 0.00 H new ATOM 0 HA SER A 33 11.679 0.500 -2.575 1.00 0.00 H new ATOM 0 HB2 SER A 33 11.080 2.999 -2.554 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.958 2.619 -1.263 1.00 0.00 H new ATOM 0 HG SER A 33 11.910 1.566 -0.216 1.00 0.00 H new ATOM 312 N CYS A 34 8.995 -0.706 -1.715 1.00 0.00 N ATOM 313 CA CYS A 34 8.278 -1.616 -0.837 1.00 0.00 C ATOM 314 C CYS A 34 8.237 -2.993 -1.505 1.00 0.00 C ATOM 315 O CYS A 34 8.553 -4.001 -0.875 1.00 0.00 O ATOM 316 CB CYS A 34 6.877 -1.099 -0.508 1.00 0.00 C ATOM 317 SG CYS A 34 5.911 -0.528 -1.954 1.00 0.00 S ATOM 0 H CYS A 34 8.623 -0.646 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 34 8.798 -1.691 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.321 -1.891 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.966 -0.275 0.200 1.00 0.00 H new ATOM 322 N LYS A 35 7.845 -2.991 -2.770 1.00 0.00 N ATOM 323 CA LYS A 35 7.757 -4.226 -3.529 1.00 0.00 C ATOM 324 C LYS A 35 8.330 -4.001 -4.930 1.00 0.00 C ATOM 325 O LYS A 35 8.089 -4.795 -5.838 1.00 0.00 O ATOM 326 CB LYS A 35 6.322 -4.755 -3.528 1.00 0.00 C ATOM 327 CG LYS A 35 6.165 -5.914 -2.541 1.00 0.00 C ATOM 328 CD LYS A 35 5.056 -6.869 -2.989 1.00 0.00 C ATOM 329 CE LYS A 35 5.577 -7.866 -4.026 1.00 0.00 C ATOM 330 NZ LYS A 35 4.603 -8.962 -4.225 1.00 0.00 N ATOM 0 H LYS A 35 7.584 -2.152 -3.289 1.00 0.00 H new ATOM 0 HA LYS A 35 8.359 -5.005 -3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.635 -3.952 -3.263 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.053 -5.087 -4.530 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.107 -6.457 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.935 -5.524 -1.550 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.664 -7.408 -2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.229 -6.299 -3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.757 -7.355 -4.972 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.532 -8.275 -3.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.972 -9.630 -4.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.451 -9.459 -3.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.700 -8.568 -4.559 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.680 3.043 -1.570 1.00 0.00 CD HETATM 346 CD CD A 102 3.727 -0.515 -0.612 1.00 0.00 CD HETATM 347 CD CD A 103 -0.353 -0.591 -1.024 1.00 0.00 CD