USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0658) USER MOD Single : A 8 THR OG1 : rot 35:sc= 0.0293 USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00819 USER MOD Single : A 15 ASN : amide:sc= 1.12 K(o=1.1,f=-0.3) USER MOD Single : A 16 THR OG1 : rot -144:sc= 0.943 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -170:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.258 10.520 -10.557 1.00 0.00 N ATOM 2 CA GLY A 1 5.160 10.195 -9.666 1.00 0.00 C ATOM 3 C GLY A 1 4.791 8.729 -9.730 1.00 0.00 C ATOM 4 O GLY A 1 3.614 8.374 -9.737 1.00 0.00 O ATOM 0 H1 GLY A 1 6.379 11.552 -10.597 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.133 10.083 -10.204 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.051 10.158 -11.510 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.434 10.455 -8.644 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.291 10.799 -9.927 1.00 0.00 H new ATOM 8 N LEU A 2 5.807 7.878 -9.777 1.00 0.00 N ATOM 9 CA LEU A 2 5.595 6.440 -9.839 1.00 0.00 C ATOM 10 C LEU A 2 5.145 5.910 -8.482 1.00 0.00 C ATOM 11 O LEU A 2 5.722 6.260 -7.450 1.00 0.00 O ATOM 12 CB LEU A 2 6.873 5.711 -10.283 1.00 0.00 C ATOM 13 CG LEU A 2 7.271 5.891 -11.755 1.00 0.00 C ATOM 14 CD1 LEU A 2 7.847 7.278 -12.006 1.00 0.00 C ATOM 15 CD2 LEU A 2 8.268 4.819 -12.168 1.00 0.00 C ATOM 0 H LEU A 2 6.787 8.160 -9.773 1.00 0.00 H new ATOM 0 HA LEU A 2 4.814 6.250 -10.576 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.699 6.053 -9.659 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.747 4.646 -10.089 1.00 0.00 H new ATOM 0 HG LEU A 2 6.371 5.788 -12.362 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.119 7.374 -13.057 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.102 8.033 -11.753 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.733 7.422 -11.387 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.541 4.959 -13.214 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.161 4.894 -11.547 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.818 3.835 -12.040 1.00 0.00 H new ATOM 27 N PRO A 3 4.105 5.064 -8.462 1.00 0.00 N ATOM 28 CA PRO A 3 3.582 4.492 -7.223 1.00 0.00 C ATOM 29 C PRO A 3 4.608 3.597 -6.535 1.00 0.00 C ATOM 30 O PRO A 3 5.050 2.599 -7.101 1.00 0.00 O ATOM 31 CB PRO A 3 2.371 3.664 -7.677 1.00 0.00 C ATOM 32 CG PRO A 3 2.052 4.156 -9.048 1.00 0.00 C ATOM 33 CD PRO A 3 3.357 4.602 -9.639 1.00 0.00 C ATOM 0 HA PRO A 3 3.328 5.263 -6.496 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.603 2.599 -7.685 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.525 3.801 -7.003 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.599 3.368 -9.650 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.338 4.979 -9.011 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.870 3.787 -10.150 1.00 0.00 H new ATOM 0 HD3 PRO A 3 3.219 5.399 -10.369 1.00 0.00 H new ATOM 41 N VAL A 4 4.986 3.973 -5.319 1.00 0.00 N ATOM 42 CA VAL A 4 5.969 3.221 -4.546 1.00 0.00 C ATOM 43 C VAL A 4 5.442 1.836 -4.186 1.00 0.00 C ATOM 44 O VAL A 4 6.185 0.856 -4.169 1.00 0.00 O ATOM 45 CB VAL A 4 6.355 3.973 -3.252 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.444 3.232 -2.491 1.00 0.00 C ATOM 47 CG2 VAL A 4 6.796 5.394 -3.573 1.00 0.00 C ATOM 0 H VAL A 4 4.624 4.800 -4.844 1.00 0.00 H new ATOM 0 HA VAL A 4 6.855 3.113 -5.172 1.00 0.00 H new ATOM 0 HB VAL A 4 5.473 4.020 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.695 3.784 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.088 2.237 -2.222 1.00 0.00 H new ATOM 0 HG13 VAL A 4 8.330 3.143 -3.119 1.00 0.00 H new ATOM 0 HG21 VAL A 4 7.064 5.909 -2.650 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.660 5.366 -4.237 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.980 5.927 -4.062 1.00 0.00 H new ATOM 57 N CYS A 5 4.158 1.768 -3.889 1.00 0.00 N ATOM 58 CA CYS A 5 3.533 0.509 -3.521 1.00 0.00 C ATOM 59 C CYS A 5 2.694 -0.050 -4.655 1.00 0.00 C ATOM 60 O CYS A 5 2.887 -1.187 -5.081 1.00 0.00 O ATOM 61 CB CYS A 5 2.679 0.691 -2.270 1.00 0.00 C ATOM 62 SG CYS A 5 3.631 1.226 -0.815 1.00 0.00 S ATOM 0 H CYS A 5 3.526 2.569 -3.895 1.00 0.00 H new ATOM 0 HA CYS A 5 4.326 -0.209 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.900 1.425 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.178 -0.250 -2.041 1.00 0.00 H new ATOM 67 N GLY A 6 1.761 0.759 -5.134 1.00 0.00 N ATOM 68 CA GLY A 6 0.890 0.338 -6.218 1.00 0.00 C ATOM 69 C GLY A 6 0.023 -0.841 -5.827 1.00 0.00 C ATOM 70 O GLY A 6 -0.080 -1.816 -6.567 1.00 0.00 O ATOM 0 H GLY A 6 1.589 1.704 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.254 1.172 -6.516 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.494 0.071 -7.085 1.00 0.00 H new ATOM 74 N GLU A 7 -0.598 -0.749 -4.658 1.00 0.00 N ATOM 75 CA GLU A 7 -1.456 -1.812 -4.156 1.00 0.00 C ATOM 76 C GLU A 7 -2.558 -1.231 -3.286 1.00 0.00 C ATOM 77 O GLU A 7 -2.383 -0.192 -2.641 1.00 0.00 O ATOM 78 CB GLU A 7 -0.634 -2.831 -3.360 1.00 0.00 C ATOM 79 CG GLU A 7 -1.444 -3.959 -2.729 1.00 0.00 C ATOM 80 CD GLU A 7 -2.201 -4.795 -3.743 1.00 0.00 C ATOM 81 OE1 GLU A 7 -3.163 -4.274 -4.348 1.00 0.00 O ATOM 82 OE2 GLU A 7 -1.835 -5.972 -3.926 1.00 0.00 O ATOM 0 H GLU A 7 -0.522 0.057 -4.037 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.912 -2.321 -5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.115 -3.267 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.096 -2.305 -2.571 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.773 -4.606 -2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.152 -3.534 -2.018 1.00 0.00 H new ATOM 89 N THR A 8 -3.681 -1.911 -3.277 1.00 0.00 N ATOM 90 CA THR A 8 -4.826 -1.503 -2.503 1.00 0.00 C ATOM 91 C THR A 8 -5.063 -2.452 -1.335 1.00 0.00 C ATOM 92 O THR A 8 -5.155 -3.665 -1.516 1.00 0.00 O ATOM 93 CB THR A 8 -6.084 -1.453 -3.380 1.00 0.00 C ATOM 94 OG1 THR A 8 -6.165 -2.626 -4.201 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.088 -0.210 -4.257 1.00 0.00 C ATOM 0 H THR A 8 -3.825 -2.768 -3.811 1.00 0.00 H new ATOM 0 HA THR A 8 -4.620 -0.506 -2.113 1.00 0.00 H new ATOM 0 HB THR A 8 -6.952 -1.415 -2.721 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.805 -3.394 -3.710 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.990 -0.199 -4.869 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.065 0.680 -3.627 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.211 -0.219 -4.904 1.00 0.00 H new ATOM 103 N CYS A 9 -5.179 -1.900 -0.140 1.00 0.00 N ATOM 104 CA CYS A 9 -5.420 -2.707 1.048 1.00 0.00 C ATOM 105 C CYS A 9 -6.914 -2.848 1.282 1.00 0.00 C ATOM 106 O CYS A 9 -7.388 -2.810 2.413 1.00 0.00 O ATOM 107 CB CYS A 9 -4.768 -2.072 2.269 1.00 0.00 C ATOM 108 SG CYS A 9 -4.721 -3.149 3.739 1.00 0.00 S ATOM 0 H CYS A 9 -5.111 -0.898 0.036 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.982 -3.693 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.749 -1.782 2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.306 -1.158 2.520 1.00 0.00 H new ATOM 113 N VAL A 10 -7.656 -2.995 0.200 1.00 0.00 N ATOM 114 CA VAL A 10 -9.100 -3.122 0.284 1.00 0.00 C ATOM 115 C VAL A 10 -9.501 -4.379 1.053 1.00 0.00 C ATOM 116 O VAL A 10 -10.470 -4.373 1.812 1.00 0.00 O ATOM 117 CB VAL A 10 -9.753 -3.109 -1.122 1.00 0.00 C ATOM 118 CG1 VAL A 10 -9.230 -4.245 -1.991 1.00 0.00 C ATOM 119 CG2 VAL A 10 -11.271 -3.163 -1.018 1.00 0.00 C ATOM 0 H VAL A 10 -7.283 -3.029 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.470 -2.256 0.833 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.477 -2.171 -1.603 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.709 -4.205 -2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.151 -4.144 -2.111 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.455 -5.200 -1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.705 -3.153 -2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.568 -4.077 -0.503 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.628 -2.298 -0.459 1.00 0.00 H new ATOM 129 N GLY A 11 -8.738 -5.446 0.866 1.00 0.00 N ATOM 130 CA GLY A 11 -9.018 -6.690 1.556 1.00 0.00 C ATOM 131 C GLY A 11 -8.157 -6.881 2.787 1.00 0.00 C ATOM 132 O GLY A 11 -7.885 -8.013 3.184 1.00 0.00 O ATOM 0 H GLY A 11 -7.928 -5.473 0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.069 -6.712 1.845 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -8.858 -7.524 0.873 1.00 0.00 H new ATOM 136 N GLY A 12 -7.737 -5.772 3.395 1.00 0.00 N ATOM 137 CA GLY A 12 -6.912 -5.833 4.590 1.00 0.00 C ATOM 138 C GLY A 12 -5.596 -6.555 4.364 1.00 0.00 C ATOM 139 O GLY A 12 -5.150 -7.329 5.211 1.00 0.00 O ATOM 0 H GLY A 12 -7.956 -4.827 3.078 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.710 -4.820 4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.466 -6.337 5.382 1.00 0.00 H new ATOM 143 N THR A 13 -4.972 -6.302 3.223 1.00 0.00 N ATOM 144 CA THR A 13 -3.708 -6.932 2.895 1.00 0.00 C ATOM 145 C THR A 13 -2.889 -6.038 1.973 1.00 0.00 C ATOM 146 O THR A 13 -3.433 -5.150 1.316 1.00 0.00 O ATOM 147 CB THR A 13 -3.923 -8.315 2.244 1.00 0.00 C ATOM 148 OG1 THR A 13 -2.672 -8.999 2.092 1.00 0.00 O ATOM 149 CG2 THR A 13 -4.607 -8.191 0.889 1.00 0.00 C ATOM 0 H THR A 13 -5.324 -5.663 2.510 1.00 0.00 H new ATOM 0 HA THR A 13 -3.158 -7.078 3.825 1.00 0.00 H new ATOM 0 HB THR A 13 -4.571 -8.891 2.905 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.826 -9.875 1.680 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.743 -9.183 0.458 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.579 -7.713 1.014 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.989 -7.588 0.223 1.00 0.00 H new ATOM 157 N CYS A 14 -1.590 -6.286 1.928 1.00 0.00 N ATOM 158 CA CYS A 14 -0.680 -5.518 1.088 1.00 0.00 C ATOM 159 C CYS A 14 0.404 -6.423 0.527 1.00 0.00 C ATOM 160 O CYS A 14 1.150 -7.049 1.278 1.00 0.00 O ATOM 161 CB CYS A 14 -0.038 -4.377 1.884 1.00 0.00 C ATOM 162 SG CYS A 14 -1.187 -3.038 2.337 1.00 0.00 S ATOM 0 H CYS A 14 -1.136 -7.022 2.470 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.254 -5.091 0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.401 -4.787 2.794 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.779 -3.956 1.298 1.00 0.00 H new ATOM 167 N ASN A 15 0.479 -6.497 -0.795 1.00 0.00 N ATOM 168 CA ASN A 15 1.468 -7.336 -1.460 1.00 0.00 C ATOM 169 C ASN A 15 2.839 -6.672 -1.492 1.00 0.00 C ATOM 170 O ASN A 15 3.863 -7.347 -1.400 1.00 0.00 O ATOM 171 CB ASN A 15 1.014 -7.678 -2.882 1.00 0.00 C ATOM 172 CG ASN A 15 -0.020 -8.787 -2.911 1.00 0.00 C ATOM 173 OD1 ASN A 15 0.256 -9.920 -2.517 1.00 0.00 O ATOM 174 ND2 ASN A 15 -1.217 -8.472 -3.372 1.00 0.00 N ATOM 0 H ASN A 15 -0.134 -5.985 -1.429 1.00 0.00 H new ATOM 0 HA ASN A 15 1.556 -8.257 -0.884 1.00 0.00 H new ATOM 0 HB2 ASN A 15 0.599 -6.786 -3.352 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.879 -7.977 -3.474 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -1.951 -9.179 -3.410 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.407 -7.522 -3.690 1.00 0.00 H new ATOM 181 N THR A 16 2.861 -5.351 -1.644 1.00 0.00 N ATOM 182 CA THR A 16 4.114 -4.611 -1.708 1.00 0.00 C ATOM 183 C THR A 16 4.851 -4.630 -0.364 1.00 0.00 C ATOM 184 O THR A 16 4.379 -4.067 0.638 1.00 0.00 O ATOM 185 CB THR A 16 3.869 -3.158 -2.138 1.00 0.00 C ATOM 186 OG1 THR A 16 2.705 -3.088 -2.973 1.00 0.00 O ATOM 187 CG2 THR A 16 5.074 -2.618 -2.894 1.00 0.00 C ATOM 0 H THR A 16 2.025 -4.773 -1.725 1.00 0.00 H new ATOM 0 HA THR A 16 4.739 -5.105 -2.451 1.00 0.00 H new ATOM 0 HB THR A 16 3.713 -2.552 -1.246 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.843 -2.414 -3.671 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.884 -1.587 -3.192 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.953 -2.654 -2.251 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.249 -3.226 -3.782 1.00 0.00 H new ATOM 195 N PRO A 17 6.026 -5.276 -0.325 1.00 0.00 N ATOM 196 CA PRO A 17 6.833 -5.378 0.890 1.00 0.00 C ATOM 197 C PRO A 17 7.233 -4.015 1.434 1.00 0.00 C ATOM 198 O PRO A 17 7.637 -3.122 0.686 1.00 0.00 O ATOM 199 CB PRO A 17 8.073 -6.163 0.446 1.00 0.00 C ATOM 200 CG PRO A 17 7.664 -6.861 -0.804 1.00 0.00 C ATOM 201 CD PRO A 17 6.657 -5.963 -1.464 1.00 0.00 C ATOM 0 HA PRO A 17 6.282 -5.859 1.698 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.918 -5.498 0.267 1.00 0.00 H new ATOM 0 HB3 PRO A 17 8.384 -6.874 1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.521 -7.032 -1.455 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.232 -7.837 -0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.132 -5.259 -2.147 1.00 0.00 H new ATOM 0 HD3 PRO A 17 5.930 -6.531 -2.045 1.00 0.00 H new ATOM 209 N GLY A 18 7.109 -3.864 2.742 1.00 0.00 N ATOM 210 CA GLY A 18 7.453 -2.617 3.383 1.00 0.00 C ATOM 211 C GLY A 18 6.329 -1.603 3.330 1.00 0.00 C ATOM 212 O GLY A 18 6.431 -0.534 3.928 1.00 0.00 O ATOM 0 H GLY A 18 6.773 -4.590 3.375 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.715 -2.808 4.423 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.338 -2.198 2.903 1.00 0.00 H new ATOM 216 N CYS A 19 5.255 -1.916 2.614 1.00 0.00 N ATOM 217 CA CYS A 19 4.140 -0.989 2.522 1.00 0.00 C ATOM 218 C CYS A 19 3.129 -1.227 3.634 1.00 0.00 C ATOM 219 O CYS A 19 2.731 -2.362 3.900 1.00 0.00 O ATOM 220 CB CYS A 19 3.478 -1.078 1.151 1.00 0.00 C ATOM 221 SG CYS A 19 4.545 -0.476 -0.196 1.00 0.00 S ATOM 0 H CYS A 19 5.135 -2.788 2.099 1.00 0.00 H new ATOM 0 HA CYS A 19 4.532 0.020 2.646 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.203 -2.114 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.554 -0.499 1.162 1.00 0.00 H new ATOM 226 N THR A 20 2.725 -0.145 4.281 1.00 0.00 N ATOM 227 CA THR A 20 1.766 -0.199 5.368 1.00 0.00 C ATOM 228 C THR A 20 0.345 -0.085 4.826 1.00 0.00 C ATOM 229 O THR A 20 0.109 0.565 3.807 1.00 0.00 O ATOM 230 CB THR A 20 2.025 0.944 6.367 1.00 0.00 C ATOM 231 OG1 THR A 20 3.435 1.119 6.543 1.00 0.00 O ATOM 232 CG2 THR A 20 1.379 0.653 7.714 1.00 0.00 C ATOM 0 H THR A 20 3.055 0.796 4.065 1.00 0.00 H new ATOM 0 HA THR A 20 1.881 -1.155 5.878 1.00 0.00 H new ATOM 0 HB THR A 20 1.584 1.856 5.963 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.597 1.848 7.178 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.579 1.477 8.399 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.302 0.541 7.585 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.793 -0.268 8.124 1.00 0.00 H new ATOM 240 N CYS A 21 -0.594 -0.725 5.498 1.00 0.00 N ATOM 241 CA CYS A 21 -1.981 -0.691 5.073 1.00 0.00 C ATOM 242 C CYS A 21 -2.656 0.610 5.491 1.00 0.00 C ATOM 243 O CYS A 21 -2.634 0.988 6.662 1.00 0.00 O ATOM 244 CB CYS A 21 -2.744 -1.881 5.657 1.00 0.00 C ATOM 245 SG CYS A 21 -4.531 -1.863 5.295 1.00 0.00 S ATOM 0 H CYS A 21 -0.422 -1.274 6.340 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.997 -0.751 3.985 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.313 -2.803 5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.602 -1.896 6.738 1.00 0.00 H new ATOM 250 N SER A 22 -3.270 1.276 4.529 1.00 0.00 N ATOM 251 CA SER A 22 -3.981 2.515 4.772 1.00 0.00 C ATOM 252 C SER A 22 -5.275 2.465 3.980 1.00 0.00 C ATOM 253 O SER A 22 -5.439 3.168 2.982 1.00 0.00 O ATOM 254 CB SER A 22 -3.124 3.717 4.372 1.00 0.00 C ATOM 255 OG SER A 22 -1.895 3.708 5.079 1.00 0.00 O ATOM 0 H SER A 22 -3.289 0.971 3.556 1.00 0.00 H new ATOM 0 HA SER A 22 -4.203 2.629 5.833 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.933 3.694 3.299 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.663 4.641 4.580 1.00 0.00 H new ATOM 0 HG SER A 22 -1.428 4.557 4.934 1.00 0.00 H new ATOM 261 N TRP A 23 -6.154 1.558 4.417 1.00 0.00 N ATOM 262 CA TRP A 23 -7.444 1.287 3.778 1.00 0.00 C ATOM 263 C TRP A 23 -8.045 2.523 3.110 1.00 0.00 C ATOM 264 O TRP A 23 -8.155 3.587 3.722 1.00 0.00 O ATOM 265 CB TRP A 23 -8.429 0.737 4.809 1.00 0.00 C ATOM 266 CG TRP A 23 -9.556 -0.048 4.203 1.00 0.00 C ATOM 267 CD1 TRP A 23 -9.534 -1.366 3.849 1.00 0.00 C ATOM 268 CD2 TRP A 23 -10.860 0.437 3.863 1.00 0.00 C ATOM 269 NE1 TRP A 23 -10.746 -1.733 3.317 1.00 0.00 N ATOM 270 CE2 TRP A 23 -11.577 -0.644 3.315 1.00 0.00 C ATOM 271 CE3 TRP A 23 -11.491 1.678 3.971 1.00 0.00 C ATOM 272 CZ2 TRP A 23 -12.894 -0.518 2.877 1.00 0.00 C ATOM 273 CZ3 TRP A 23 -12.797 1.802 3.536 1.00 0.00 C ATOM 274 CH2 TRP A 23 -13.487 0.709 2.996 1.00 0.00 C ATOM 0 H TRP A 23 -5.985 0.981 5.241 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.261 0.551 2.995 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.890 0.101 5.511 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.842 1.566 5.383 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.687 -2.025 3.970 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.988 -2.664 2.979 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.968 2.526 4.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.427 -1.359 2.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.294 2.758 3.614 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.508 0.838 2.667 1.00 0.00 H new ATOM 285 N PRO A 24 -8.437 2.389 1.833 1.00 0.00 N ATOM 286 CA PRO A 24 -8.322 1.147 1.082 1.00 0.00 C ATOM 287 C PRO A 24 -7.072 1.075 0.192 1.00 0.00 C ATOM 288 O PRO A 24 -7.107 0.460 -0.873 1.00 0.00 O ATOM 289 CB PRO A 24 -9.578 1.209 0.216 1.00 0.00 C ATOM 290 CG PRO A 24 -9.795 2.670 -0.053 1.00 0.00 C ATOM 291 CD PRO A 24 -9.042 3.443 1.011 1.00 0.00 C ATOM 0 HA PRO A 24 -8.232 0.276 1.731 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.445 0.653 -0.712 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.434 0.771 0.730 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.435 2.935 -1.047 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.857 2.912 -0.024 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.286 4.096 0.574 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.710 4.076 1.596 1.00 0.00 H new ATOM 299 N VAL A 25 -5.971 1.703 0.608 1.00 0.00 N ATOM 300 CA VAL A 25 -4.749 1.691 -0.208 1.00 0.00 C ATOM 301 C VAL A 25 -3.477 1.445 0.610 1.00 0.00 C ATOM 302 O VAL A 25 -3.322 1.934 1.726 1.00 0.00 O ATOM 303 CB VAL A 25 -4.577 3.009 -1.003 1.00 0.00 C ATOM 304 CG1 VAL A 25 -5.622 3.123 -2.102 1.00 0.00 C ATOM 305 CG2 VAL A 25 -4.646 4.218 -0.079 1.00 0.00 C ATOM 0 H VAL A 25 -5.896 2.217 1.486 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.880 0.856 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.591 2.988 -1.467 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.479 4.057 -2.645 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -5.519 2.284 -2.790 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.618 3.109 -1.660 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -4.522 5.130 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.613 4.237 0.423 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.852 4.153 0.665 1.00 0.00 H new ATOM 315 N CYS A 26 -2.561 0.682 0.033 1.00 0.00 N ATOM 316 CA CYS A 26 -1.288 0.388 0.673 1.00 0.00 C ATOM 317 C CYS A 26 -0.278 1.499 0.396 1.00 0.00 C ATOM 318 O CYS A 26 -0.140 1.943 -0.746 1.00 0.00 O ATOM 319 CB CYS A 26 -0.745 -0.952 0.184 1.00 0.00 C ATOM 320 SG CYS A 26 -1.843 -2.356 0.541 1.00 0.00 S ATOM 0 H CYS A 26 -2.677 0.252 -0.885 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.451 0.329 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.578 -0.896 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.225 -1.133 0.648 1.00 0.00 H new ATOM 325 N THR A 27 0.441 1.931 1.419 1.00 0.00 N ATOM 326 CA THR A 27 1.443 2.969 1.252 1.00 0.00 C ATOM 327 C THR A 27 2.585 2.785 2.236 1.00 0.00 C ATOM 328 O THR A 27 2.389 2.382 3.382 1.00 0.00 O ATOM 329 CB THR A 27 0.857 4.388 1.380 1.00 0.00 C ATOM 330 OG1 THR A 27 1.897 5.368 1.262 1.00 0.00 O ATOM 331 CG2 THR A 27 0.123 4.575 2.700 1.00 0.00 C ATOM 0 H THR A 27 0.349 1.579 2.372 1.00 0.00 H new ATOM 0 HA THR A 27 1.825 2.867 0.236 1.00 0.00 H new ATOM 0 HB THR A 27 0.139 4.520 0.571 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.512 6.265 1.343 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.276 5.588 2.754 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.695 3.858 2.766 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.814 4.413 3.527 1.00 0.00 H new ATOM 339 N ARG A 28 3.778 3.068 1.762 1.00 0.00 N ATOM 340 CA ARG A 28 4.984 2.932 2.561 1.00 0.00 C ATOM 341 C ARG A 28 5.189 4.160 3.440 1.00 0.00 C ATOM 342 O ARG A 28 6.068 4.985 3.183 1.00 0.00 O ATOM 343 CB ARG A 28 6.190 2.698 1.648 1.00 0.00 C ATOM 344 CG ARG A 28 7.471 2.343 2.389 1.00 0.00 C ATOM 345 CD ARG A 28 8.564 1.934 1.420 1.00 0.00 C ATOM 346 NE ARG A 28 8.248 0.677 0.735 1.00 0.00 N ATOM 347 CZ ARG A 28 8.926 0.205 -0.312 1.00 0.00 C ATOM 348 NH1 ARG A 28 9.926 0.910 -0.830 1.00 0.00 N ATOM 349 NH2 ARG A 28 8.601 -0.969 -0.842 1.00 0.00 N ATOM 0 H ARG A 28 3.944 3.399 0.812 1.00 0.00 H new ATOM 0 HA ARG A 28 4.877 2.070 3.219 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.953 1.896 0.949 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.363 3.596 1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.803 3.198 2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.277 1.530 3.089 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.708 2.723 0.682 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.505 1.826 1.959 1.00 0.00 H new ATOM 0 HE ARG A 28 7.460 0.129 1.081 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.176 1.813 -0.427 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.444 0.548 -1.631 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.832 -1.511 -0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.121 -1.328 -1.643 1.00 0.00 H new ATOM 363 N ASN A 29 4.361 4.278 4.468 1.00 0.00 N ATOM 364 CA ASN A 29 4.433 5.401 5.394 1.00 0.00 C ATOM 365 C ASN A 29 5.771 5.420 6.129 1.00 0.00 C ATOM 366 O ASN A 29 6.177 4.415 6.715 1.00 0.00 O ATOM 367 CB ASN A 29 3.288 5.330 6.408 1.00 0.00 C ATOM 368 CG ASN A 29 3.397 6.393 7.487 1.00 0.00 C ATOM 369 OD1 ASN A 29 3.385 7.588 7.201 1.00 0.00 O ATOM 370 ND2 ASN A 29 3.510 5.962 8.735 1.00 0.00 N ATOM 0 H ASN A 29 3.626 3.605 4.683 1.00 0.00 H new ATOM 0 HA ASN A 29 4.343 6.319 4.814 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.338 5.443 5.886 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.280 4.344 6.873 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.591 6.631 9.500 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.516 4.961 8.930 1.00 0.00 H new TER 377 ASN A 29