USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 SER N :NH3+ 155:sc= 0.063 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0533 USER MOD Single : A 6 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.8!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl -164:sc= -0.0948 (180deg=-0.442) USER MOD Single : A 27 ASN : amide:sc= 0.527 K(o=0.53,f=0) USER MOD Single : A 31 ASN : amide:sc= 0.712 K(o=0.71,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.574 -7.634 1.071 1.00 0.00 N ATOM 2 CA SER A 1 -13.304 -9.065 1.312 1.00 0.00 C ATOM 3 C SER A 1 -11.889 -9.426 0.863 1.00 0.00 C ATOM 4 O SER A 1 -11.041 -9.779 1.683 1.00 0.00 O ATOM 5 CB SER A 1 -14.334 -9.916 0.573 1.00 0.00 C ATOM 6 OG SER A 1 -15.650 -9.467 0.851 1.00 0.00 O ATOM 0 H1 SER A 1 -14.598 -7.486 0.969 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.221 -7.074 1.873 1.00 0.00 H new ATOM 0 H3 SER A 1 -13.093 -7.332 0.200 1.00 0.00 H new ATOM 0 HA SER A 1 -13.382 -9.265 2.381 1.00 0.00 H new ATOM 0 HB2 SER A 1 -14.148 -9.870 -0.500 1.00 0.00 H new ATOM 0 HB3 SER A 1 -14.231 -10.960 0.870 1.00 0.00 H new ATOM 0 HG SER A 1 -16.295 -10.024 0.367 1.00 0.00 H new ATOM 14 N GLU A 2 -11.634 -9.325 -0.438 1.00 0.00 N ATOM 15 CA GLU A 2 -10.300 -9.567 -0.972 1.00 0.00 C ATOM 16 C GLU A 2 -9.455 -8.314 -0.806 1.00 0.00 C ATOM 17 O GLU A 2 -9.994 -7.263 -0.471 1.00 0.00 O ATOM 18 CB GLU A 2 -10.365 -9.969 -2.449 1.00 0.00 C ATOM 19 CG GLU A 2 -10.966 -8.902 -3.346 1.00 0.00 C ATOM 20 CD GLU A 2 -10.963 -9.300 -4.805 1.00 0.00 C ATOM 21 OE1 GLU A 2 -11.883 -10.034 -5.226 1.00 0.00 O ATOM 22 OE2 GLU A 2 -10.048 -8.875 -5.540 1.00 0.00 O ATOM 0 H GLU A 2 -12.332 -9.078 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 2 -9.845 -10.390 -0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -9.359 -10.200 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -10.952 -10.883 -2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -11.990 -8.701 -3.030 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -10.407 -7.974 -3.225 1.00 0.00 H new ATOM 29 N CYS A 3 -8.143 -8.453 -1.013 1.00 0.00 N ATOM 30 CA CYS A 3 -7.167 -7.355 -0.902 1.00 0.00 C ATOM 31 C CYS A 3 -7.251 -6.608 0.440 1.00 0.00 C ATOM 32 O CYS A 3 -8.120 -6.872 1.274 1.00 0.00 O ATOM 33 CB CYS A 3 -7.250 -6.382 -2.109 1.00 0.00 C ATOM 34 SG CYS A 3 -8.908 -5.749 -2.555 1.00 0.00 S ATOM 0 H CYS A 3 -7.718 -9.345 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.183 -7.824 -0.927 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.606 -5.528 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.835 -6.888 -2.981 1.00 0.00 H new ATOM 39 N VAL A 4 -6.298 -5.718 0.675 1.00 0.00 N ATOM 40 CA VAL A 4 -6.278 -4.931 1.898 1.00 0.00 C ATOM 41 C VAL A 4 -7.113 -3.667 1.719 1.00 0.00 C ATOM 42 O VAL A 4 -7.185 -3.117 0.624 1.00 0.00 O ATOM 43 CB VAL A 4 -4.824 -4.579 2.314 1.00 0.00 C ATOM 44 CG1 VAL A 4 -4.117 -3.765 1.250 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.786 -3.843 3.644 1.00 0.00 C ATOM 0 H VAL A 4 -5.529 -5.523 0.034 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.714 -5.528 2.699 1.00 0.00 H new ATOM 0 HB VAL A 4 -4.295 -5.525 2.428 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.103 -3.539 1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.079 -4.335 0.321 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.660 -2.835 1.083 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.753 -3.613 3.903 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.355 -2.917 3.564 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.223 -4.471 4.420 1.00 0.00 H new ATOM 55 N GLU A 5 -7.776 -3.244 2.788 1.00 0.00 N ATOM 56 CA GLU A 5 -8.622 -2.057 2.754 1.00 0.00 C ATOM 57 C GLU A 5 -7.782 -0.781 2.753 1.00 0.00 C ATOM 58 O GLU A 5 -6.585 -0.816 3.052 1.00 0.00 O ATOM 59 CB GLU A 5 -9.562 -2.047 3.961 1.00 0.00 C ATOM 60 CG GLU A 5 -10.590 -3.166 3.958 1.00 0.00 C ATOM 61 CD GLU A 5 -11.538 -3.084 2.782 1.00 0.00 C ATOM 62 OE1 GLU A 5 -12.292 -2.093 2.688 1.00 0.00 O ATOM 63 OE2 GLU A 5 -11.544 -4.014 1.947 1.00 0.00 O ATOM 0 H GLU A 5 -7.744 -3.709 3.695 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.206 -2.088 1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.967 -2.118 4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.083 -1.090 3.994 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.075 -4.127 3.938 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -11.163 -3.130 4.885 1.00 0.00 H new ATOM 70 N ASN A 6 -8.419 0.343 2.432 1.00 0.00 N ATOM 71 CA ASN A 6 -7.743 1.639 2.436 1.00 0.00 C ATOM 72 C ASN A 6 -7.205 1.953 3.827 1.00 0.00 C ATOM 73 O ASN A 6 -7.805 1.581 4.837 1.00 0.00 O ATOM 74 CB ASN A 6 -8.688 2.762 1.972 1.00 0.00 C ATOM 75 CG ASN A 6 -9.880 2.978 2.897 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.389 2.041 3.509 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.332 4.219 3.004 1.00 0.00 N ATOM 0 H ASN A 6 -9.403 0.383 2.166 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.910 1.583 1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.124 3.692 1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.053 2.528 0.972 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.127 4.422 3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.884 4.972 2.481 1.00 0.00 H new ATOM 84 N GLY A 7 -6.061 2.619 3.876 1.00 0.00 N ATOM 85 CA GLY A 7 -5.422 2.905 5.142 1.00 0.00 C ATOM 86 C GLY A 7 -4.504 1.783 5.569 1.00 0.00 C ATOM 87 O GLY A 7 -3.723 1.930 6.509 1.00 0.00 O ATOM 0 H GLY A 7 -5.563 2.968 3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.853 3.831 5.062 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.183 3.064 5.906 1.00 0.00 H new ATOM 91 N GLY A 8 -4.604 0.656 4.872 1.00 0.00 N ATOM 92 CA GLY A 8 -3.741 -0.470 5.148 1.00 0.00 C ATOM 93 C GLY A 8 -2.302 -0.174 4.796 1.00 0.00 C ATOM 94 O GLY A 8 -2.028 0.509 3.806 1.00 0.00 O ATOM 0 H GLY A 8 -5.273 0.505 4.117 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.811 -0.731 6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.083 -1.337 4.582 1.00 0.00 H new ATOM 98 N PHE A 9 -1.387 -0.670 5.612 1.00 0.00 N ATOM 99 CA PHE A 9 0.029 -0.463 5.385 1.00 0.00 C ATOM 100 C PHE A 9 0.553 -1.508 4.407 1.00 0.00 C ATOM 101 O PHE A 9 0.282 -2.701 4.553 1.00 0.00 O ATOM 102 CB PHE A 9 0.784 -0.538 6.712 1.00 0.00 C ATOM 103 CG PHE A 9 2.217 -0.095 6.626 1.00 0.00 C ATOM 104 CD1 PHE A 9 2.545 1.248 6.722 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.235 -1.019 6.455 1.00 0.00 C ATOM 106 CE1 PHE A 9 3.860 1.660 6.646 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.551 -0.612 6.378 1.00 0.00 C ATOM 108 CZ PHE A 9 4.864 0.728 6.474 1.00 0.00 C ATOM 0 H PHE A 9 -1.604 -1.222 6.442 1.00 0.00 H new ATOM 0 HA PHE A 9 0.186 0.526 4.953 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.267 0.079 7.447 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.753 -1.564 7.078 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.763 1.980 6.858 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.996 -2.070 6.381 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.103 2.710 6.721 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.335 -1.342 6.243 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.894 1.048 6.415 1.00 0.00 H new ATOM 118 N CYS A 10 1.290 -1.058 3.412 1.00 0.00 N ATOM 119 CA CYS A 10 1.805 -1.942 2.383 1.00 0.00 C ATOM 120 C CYS A 10 3.262 -1.622 2.078 1.00 0.00 C ATOM 121 O CYS A 10 3.671 -0.463 2.114 1.00 0.00 O ATOM 122 CB CYS A 10 0.948 -1.821 1.118 1.00 0.00 C ATOM 123 SG CYS A 10 0.375 -0.124 0.764 1.00 0.00 S ATOM 0 H CYS A 10 1.548 -0.078 3.293 1.00 0.00 H new ATOM 0 HA CYS A 10 1.756 -2.969 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.524 -2.184 0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.080 -2.473 1.217 1.00 0.00 H new ATOM 128 N PRO A 11 4.078 -2.655 1.819 1.00 0.00 N ATOM 129 CA PRO A 11 5.468 -2.469 1.398 1.00 0.00 C ATOM 130 C PRO A 11 5.541 -1.748 0.059 1.00 0.00 C ATOM 131 O PRO A 11 4.578 -1.752 -0.710 1.00 0.00 O ATOM 132 CB PRO A 11 6.007 -3.896 1.276 1.00 0.00 C ATOM 133 CG PRO A 11 4.793 -4.746 1.106 1.00 0.00 C ATOM 134 CD PRO A 11 3.722 -4.077 1.920 1.00 0.00 C ATOM 0 HA PRO A 11 6.040 -1.859 2.097 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.681 -3.993 0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.571 -4.184 2.163 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.505 -4.814 0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.973 -5.763 1.454 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.727 -4.274 1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.724 -4.422 2.954 1.00 0.00 H new ATOM 142 N ASP A 12 6.688 -1.140 -0.205 1.00 0.00 N ATOM 143 CA ASP A 12 6.881 -0.304 -1.385 1.00 0.00 C ATOM 144 C ASP A 12 6.553 -1.060 -2.668 1.00 0.00 C ATOM 145 O ASP A 12 7.189 -2.069 -2.981 1.00 0.00 O ATOM 146 CB ASP A 12 8.316 0.213 -1.432 1.00 0.00 C ATOM 147 CG ASP A 12 8.532 1.404 -0.522 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.277 2.548 -0.960 1.00 0.00 O ATOM 149 OD2 ASP A 12 8.958 1.204 0.636 1.00 0.00 O ATOM 0 H ASP A 12 7.512 -1.211 0.392 1.00 0.00 H new ATOM 0 HA ASP A 12 6.195 0.540 -1.312 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.997 -0.588 -1.145 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.565 0.492 -2.456 1.00 0.00 H new ATOM 154 N PRO A 13 5.546 -0.570 -3.425 1.00 0.00 N ATOM 155 CA PRO A 13 5.075 -1.204 -4.668 1.00 0.00 C ATOM 156 C PRO A 13 6.184 -1.454 -5.677 1.00 0.00 C ATOM 157 O PRO A 13 6.107 -2.375 -6.485 1.00 0.00 O ATOM 158 CB PRO A 13 4.080 -0.191 -5.231 1.00 0.00 C ATOM 159 CG PRO A 13 3.585 0.543 -4.041 1.00 0.00 C ATOM 160 CD PRO A 13 4.761 0.643 -3.111 1.00 0.00 C ATOM 0 HA PRO A 13 4.653 -2.189 -4.468 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.558 0.482 -5.942 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.265 -0.686 -5.759 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.217 1.532 -4.315 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.757 0.014 -3.570 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.337 1.552 -3.287 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.448 0.661 -2.067 1.00 0.00 H new ATOM 168 N GLU A 14 7.208 -0.623 -5.635 1.00 0.00 N ATOM 169 CA GLU A 14 8.352 -0.785 -6.517 1.00 0.00 C ATOM 170 C GLU A 14 9.115 -2.061 -6.183 1.00 0.00 C ATOM 171 O GLU A 14 9.668 -2.711 -7.066 1.00 0.00 O ATOM 172 CB GLU A 14 9.294 0.422 -6.421 1.00 0.00 C ATOM 173 CG GLU A 14 8.742 1.719 -7.001 1.00 0.00 C ATOM 174 CD GLU A 14 7.470 2.189 -6.328 1.00 0.00 C ATOM 175 OE1 GLU A 14 7.543 2.634 -5.162 1.00 0.00 O ATOM 176 OE2 GLU A 14 6.399 2.117 -6.959 1.00 0.00 O ATOM 0 H GLU A 14 7.273 0.172 -5.000 1.00 0.00 H new ATOM 0 HA GLU A 14 7.976 -0.855 -7.538 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.542 0.587 -5.373 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.224 0.179 -6.934 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.499 2.498 -6.913 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.550 1.579 -8.065 1.00 0.00 H new ATOM 183 N LYS A 15 9.130 -2.427 -4.907 1.00 0.00 N ATOM 184 CA LYS A 15 9.880 -3.592 -4.463 1.00 0.00 C ATOM 185 C LYS A 15 8.992 -4.833 -4.356 1.00 0.00 C ATOM 186 O LYS A 15 9.369 -5.907 -4.821 1.00 0.00 O ATOM 187 CB LYS A 15 10.564 -3.331 -3.110 1.00 0.00 C ATOM 188 CG LYS A 15 11.791 -2.409 -3.154 1.00 0.00 C ATOM 189 CD LYS A 15 11.434 -0.969 -3.489 1.00 0.00 C ATOM 190 CE LYS A 15 12.673 -0.080 -3.486 1.00 0.00 C ATOM 191 NZ LYS A 15 12.349 1.334 -3.800 1.00 0.00 N ATOM 0 H LYS A 15 8.633 -1.935 -4.165 1.00 0.00 H new ATOM 0 HA LYS A 15 10.644 -3.779 -5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.831 -2.898 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.866 -4.288 -2.685 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.297 -2.438 -2.189 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.496 -2.785 -3.895 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.956 -0.928 -4.468 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.711 -0.593 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 15 13.153 -0.133 -2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.390 -0.457 -4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.221 1.901 -3.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 11.914 1.389 -4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.685 1.704 -3.090 1.00 0.00 H new ATOM 205 N MET A 16 7.814 -4.690 -3.754 1.00 0.00 N ATOM 206 CA MET A 16 6.953 -5.845 -3.493 1.00 0.00 C ATOM 207 C MET A 16 5.692 -5.850 -4.349 1.00 0.00 C ATOM 208 O MET A 16 4.869 -6.760 -4.237 1.00 0.00 O ATOM 209 CB MET A 16 6.562 -5.901 -2.015 1.00 0.00 C ATOM 210 CG MET A 16 7.682 -6.388 -1.106 1.00 0.00 C ATOM 211 SD MET A 16 8.299 -8.019 -1.574 1.00 0.00 S ATOM 212 CE MET A 16 6.821 -9.015 -1.375 1.00 0.00 C ATOM 0 H MET A 16 7.435 -3.797 -3.440 1.00 0.00 H new ATOM 0 HA MET A 16 7.536 -6.727 -3.759 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.250 -4.908 -1.693 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.700 -6.559 -1.900 1.00 0.00 H new ATOM 0 HG2 MET A 16 8.503 -5.672 -1.133 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.321 -6.422 -0.078 1.00 0.00 H new ATOM 0 HE1 MET A 16 7.094 -10.070 -1.347 1.00 0.00 H new ATOM 0 HE2 MET A 16 6.323 -8.744 -0.444 1.00 0.00 H new ATOM 0 HE3 MET A 16 6.147 -8.837 -2.213 1.00 0.00 H new ATOM 222 N GLY A 17 5.541 -4.854 -5.203 1.00 0.00 N ATOM 223 CA GLY A 17 4.346 -4.765 -6.019 1.00 0.00 C ATOM 224 C GLY A 17 3.242 -3.984 -5.335 1.00 0.00 C ATOM 225 O GLY A 17 3.213 -3.879 -4.107 1.00 0.00 O ATOM 0 H GLY A 17 6.220 -4.107 -5.348 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.591 -4.289 -6.968 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.990 -5.769 -6.249 1.00 0.00 H new ATOM 229 N ASP A 18 2.343 -3.425 -6.129 1.00 0.00 N ATOM 230 CA ASP A 18 1.211 -2.669 -5.603 1.00 0.00 C ATOM 231 C ASP A 18 0.048 -3.600 -5.301 1.00 0.00 C ATOM 232 O ASP A 18 -0.518 -4.215 -6.210 1.00 0.00 O ATOM 233 CB ASP A 18 0.764 -1.601 -6.606 1.00 0.00 C ATOM 234 CG ASP A 18 -0.486 -0.867 -6.158 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.378 0.036 -5.311 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.582 -1.188 -6.661 1.00 0.00 O ATOM 0 H ASP A 18 2.374 -3.480 -7.147 1.00 0.00 H new ATOM 0 HA ASP A 18 1.528 -2.180 -4.682 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.571 -0.882 -6.750 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.579 -2.070 -7.572 1.00 0.00 H new ATOM 241 N TRP A 19 -0.304 -3.721 -4.032 1.00 0.00 N ATOM 242 CA TRP A 19 -1.412 -4.568 -3.646 1.00 0.00 C ATOM 243 C TRP A 19 -2.314 -3.862 -2.641 1.00 0.00 C ATOM 244 O TRP A 19 -1.916 -3.561 -1.518 1.00 0.00 O ATOM 245 CB TRP A 19 -0.886 -5.885 -3.062 1.00 0.00 C ATOM 246 CG TRP A 19 -0.053 -5.724 -1.822 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.222 -5.238 -1.744 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.438 -6.055 -0.479 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.649 -5.241 -0.443 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.650 -5.737 0.355 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.597 -6.583 0.099 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.610 -5.932 1.733 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.631 -6.776 1.466 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.534 -6.452 2.270 1.00 0.00 C ATOM 0 H TRP A 19 0.160 -3.245 -3.258 1.00 0.00 H new ATOM 0 HA TRP A 19 -2.005 -4.786 -4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.733 -6.532 -2.835 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.292 -6.393 -3.821 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.808 -4.901 -2.586 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.563 -4.925 -0.119 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.450 -6.835 -0.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.455 -5.681 2.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.521 -7.184 1.922 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.592 -6.616 3.336 1.00 0.00 H new ATOM 265 N CYS A 20 -3.514 -3.551 -3.078 1.00 0.00 N ATOM 266 CA CYS A 20 -4.558 -3.091 -2.189 1.00 0.00 C ATOM 267 C CYS A 20 -5.894 -3.188 -2.884 1.00 0.00 C ATOM 268 O CYS A 20 -5.963 -3.528 -4.066 1.00 0.00 O ATOM 269 CB CYS A 20 -4.326 -1.649 -1.765 1.00 0.00 C ATOM 270 SG CYS A 20 -5.387 -1.146 -0.377 1.00 0.00 S ATOM 0 H CYS A 20 -3.793 -3.610 -4.057 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.546 -3.722 -1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.281 -1.521 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.510 -0.991 -2.614 1.00 0.00 H new ATOM 275 N CYS A 21 -6.956 -2.899 -2.157 1.00 0.00 N ATOM 276 CA CYS A 21 -8.184 -2.545 -2.806 1.00 0.00 C ATOM 277 C CYS A 21 -8.078 -1.059 -3.106 1.00 0.00 C ATOM 278 O CYS A 21 -8.247 -0.219 -2.220 1.00 0.00 O ATOM 279 CB CYS A 21 -9.375 -2.807 -1.889 1.00 0.00 C ATOM 280 SG CYS A 21 -9.360 -4.436 -1.073 1.00 0.00 S ATOM 0 H CYS A 21 -6.986 -2.904 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.338 -3.135 -3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.405 -2.032 -1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.292 -2.715 -2.471 1.00 0.00 H new ATOM 285 N GLY A 22 -7.811 -0.739 -4.349 1.00 0.00 N ATOM 286 CA GLY A 22 -7.509 0.627 -4.713 1.00 0.00 C ATOM 287 C GLY A 22 -6.061 0.774 -5.143 1.00 0.00 C ATOM 288 O GLY A 22 -5.639 0.161 -6.126 1.00 0.00 O ATOM 0 H GLY A 22 -7.796 -1.402 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.166 0.944 -5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.708 1.284 -3.866 1.00 0.00 H new ATOM 292 N ARG A 23 -5.291 1.564 -4.404 1.00 0.00 N ATOM 293 CA ARG A 23 -3.895 1.804 -4.751 1.00 0.00 C ATOM 294 C ARG A 23 -3.033 1.943 -3.497 1.00 0.00 C ATOM 295 O ARG A 23 -3.451 2.555 -2.513 1.00 0.00 O ATOM 296 CB ARG A 23 -3.787 3.077 -5.593 1.00 0.00 C ATOM 297 CG ARG A 23 -2.925 2.936 -6.839 1.00 0.00 C ATOM 298 CD ARG A 23 -1.465 2.700 -6.501 1.00 0.00 C ATOM 299 NE ARG A 23 -0.622 2.731 -7.691 1.00 0.00 N ATOM 300 CZ ARG A 23 0.700 2.568 -7.681 1.00 0.00 C ATOM 301 NH1 ARG A 23 1.335 2.287 -6.551 1.00 0.00 N ATOM 302 NH2 ARG A 23 1.380 2.666 -8.816 1.00 0.00 N ATOM 0 H ARG A 23 -5.608 2.048 -3.564 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.532 0.950 -5.323 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.789 3.386 -5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.379 3.875 -4.972 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.295 2.108 -7.443 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.015 3.837 -7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.127 3.460 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.358 1.735 -6.005 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.075 2.888 -8.591 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.811 2.194 -5.681 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.348 2.164 -6.552 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.890 2.865 -9.688 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.392 2.542 -8.816 1.00 0.00 H new ATOM 316 N CYS A 24 -1.833 1.385 -3.543 1.00 0.00 N ATOM 317 CA CYS A 24 -0.862 1.541 -2.469 1.00 0.00 C ATOM 318 C CYS A 24 0.129 2.643 -2.834 1.00 0.00 C ATOM 319 O CYS A 24 0.842 2.547 -3.833 1.00 0.00 O ATOM 320 CB CYS A 24 -0.124 0.219 -2.219 1.00 0.00 C ATOM 321 SG CYS A 24 1.240 0.335 -1.013 1.00 0.00 S ATOM 0 H CYS A 24 -1.505 0.814 -4.322 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.384 1.819 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.841 -0.523 -1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.274 -0.146 -3.166 1.00 0.00 H new ATOM 326 N ILE A 25 0.146 3.704 -2.041 1.00 0.00 N ATOM 327 CA ILE A 25 0.984 4.860 -2.310 1.00 0.00 C ATOM 328 C ILE A 25 1.692 5.301 -1.030 1.00 0.00 C ATOM 329 O ILE A 25 1.036 5.592 -0.030 1.00 0.00 O ATOM 330 CB ILE A 25 0.143 6.037 -2.858 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.622 5.615 -4.116 1.00 0.00 C ATOM 332 CG2 ILE A 25 1.026 7.240 -3.153 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.485 6.709 -4.702 1.00 0.00 C ATOM 0 H ILE A 25 -0.419 3.787 -1.196 1.00 0.00 H new ATOM 0 HA ILE A 25 1.721 4.575 -3.060 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.580 6.321 -2.093 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.092 5.285 -4.871 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.251 4.758 -3.877 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.413 8.056 -3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.523 7.560 -2.237 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.775 6.968 -3.896 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -1.995 6.334 -5.590 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.224 7.024 -3.965 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -0.860 7.559 -4.974 1.00 0.00 H new ATOM 345 N ARG A 26 3.024 5.341 -1.062 1.00 0.00 N ATOM 346 CA ARG A 26 3.821 5.744 0.101 1.00 0.00 C ATOM 347 C ARG A 26 3.594 4.797 1.277 1.00 0.00 C ATOM 348 O ARG A 26 3.458 5.233 2.422 1.00 0.00 O ATOM 349 CB ARG A 26 3.491 7.179 0.520 1.00 0.00 C ATOM 350 CG ARG A 26 3.903 8.230 -0.492 1.00 0.00 C ATOM 351 CD ARG A 26 3.360 9.597 -0.112 1.00 0.00 C ATOM 352 NE ARG A 26 3.793 10.003 1.225 1.00 0.00 N ATOM 353 CZ ARG A 26 3.081 10.777 2.045 1.00 0.00 C ATOM 354 NH1 ARG A 26 1.889 11.232 1.673 1.00 0.00 N ATOM 355 NH2 ARG A 26 3.561 11.088 3.240 1.00 0.00 N ATOM 0 H ARG A 26 3.578 5.098 -1.884 1.00 0.00 H new ATOM 0 HA ARG A 26 4.871 5.695 -0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.418 7.258 0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.983 7.391 1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.990 8.272 -0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.537 7.951 -1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.693 10.335 -0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.271 9.579 -0.151 1.00 0.00 H new ATOM 0 HE ARG A 26 4.701 9.672 1.552 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.514 10.990 0.756 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.349 11.824 2.305 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.473 10.736 3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.019 11.680 3.869 1.00 0.00 H new ATOM 369 N ASN A 27 3.533 3.502 0.971 1.00 0.00 N ATOM 370 CA ASN A 27 3.358 2.442 1.975 1.00 0.00 C ATOM 371 C ASN A 27 1.984 2.492 2.634 1.00 0.00 C ATOM 372 O ASN A 27 1.720 1.762 3.589 1.00 0.00 O ATOM 373 CB ASN A 27 4.443 2.493 3.057 1.00 0.00 C ATOM 374 CG ASN A 27 5.840 2.327 2.496 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.564 3.303 2.311 1.00 0.00 O ATOM 376 ND2 ASN A 27 6.214 1.095 2.191 1.00 0.00 N ATOM 0 H ASN A 27 3.604 3.152 0.016 1.00 0.00 H new ATOM 0 HA ASN A 27 3.447 1.502 1.431 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.379 3.445 3.585 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.255 1.709 3.790 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.135 0.927 1.786 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.581 0.313 2.361 1.00 0.00 H new ATOM 383 N GLU A 28 1.110 3.337 2.123 1.00 0.00 N ATOM 384 CA GLU A 28 -0.239 3.440 2.641 1.00 0.00 C ATOM 385 C GLU A 28 -1.215 3.321 1.489 1.00 0.00 C ATOM 386 O GLU A 28 -0.919 3.729 0.371 1.00 0.00 O ATOM 387 CB GLU A 28 -0.437 4.773 3.377 1.00 0.00 C ATOM 388 CG GLU A 28 -1.810 4.936 4.015 1.00 0.00 C ATOM 389 CD GLU A 28 -1.969 6.264 4.719 1.00 0.00 C ATOM 390 OE1 GLU A 28 -1.476 6.399 5.856 1.00 0.00 O ATOM 391 OE2 GLU A 28 -2.600 7.173 4.145 1.00 0.00 O ATOM 0 H GLU A 28 1.312 3.965 1.345 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.416 2.636 3.356 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.324 4.864 4.152 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.276 5.591 2.674 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.577 4.842 3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -1.973 4.129 4.729 1.00 0.00 H new ATOM 398 N CYS A 29 -2.375 2.772 1.748 1.00 0.00 N ATOM 399 CA CYS A 29 -3.329 2.550 0.689 1.00 0.00 C ATOM 400 C CYS A 29 -4.436 3.587 0.700 1.00 0.00 C ATOM 401 O CYS A 29 -4.832 4.091 1.754 1.00 0.00 O ATOM 402 CB CYS A 29 -3.934 1.163 0.813 1.00 0.00 C ATOM 403 SG CYS A 29 -5.278 0.862 -0.364 1.00 0.00 S ATOM 0 H CYS A 29 -2.681 2.473 2.674 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.793 2.637 -0.256 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.153 0.418 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.311 1.027 1.827 1.00 0.00 H new ATOM 408 N ARG A 30 -4.916 3.906 -0.490 1.00 0.00 N ATOM 409 CA ARG A 30 -6.065 4.772 -0.658 1.00 0.00 C ATOM 410 C ARG A 30 -7.031 4.099 -1.624 1.00 0.00 C ATOM 411 O ARG A 30 -6.605 3.349 -2.506 1.00 0.00 O ATOM 412 CB ARG A 30 -5.644 6.157 -1.174 1.00 0.00 C ATOM 413 CG ARG A 30 -5.261 6.199 -2.646 1.00 0.00 C ATOM 414 CD ARG A 30 -4.834 7.603 -3.059 1.00 0.00 C ATOM 415 NE ARG A 30 -5.843 8.605 -2.709 1.00 0.00 N ATOM 416 CZ ARG A 30 -5.677 9.916 -2.866 1.00 0.00 C ATOM 417 NH1 ARG A 30 -4.575 10.389 -3.431 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.623 10.755 -2.460 1.00 0.00 N ATOM 0 H ARG A 30 -4.518 3.570 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.553 4.928 0.304 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.463 6.856 -1.006 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.798 6.508 -0.583 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.448 5.498 -2.834 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.106 5.878 -3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.890 7.853 -2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.656 7.627 -4.134 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.728 8.278 -2.321 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.849 9.747 -3.748 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.454 11.395 -3.549 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.474 10.394 -2.029 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.498 11.760 -2.579 1.00 0.00 H new ATOM 432 N ASN A 31 -8.315 4.344 -1.458 1.00 0.00 N ATOM 433 CA ASN A 31 -9.315 3.642 -2.246 1.00 0.00 C ATOM 434 C ASN A 31 -10.238 4.621 -2.953 1.00 0.00 C ATOM 435 O ASN A 31 -10.586 5.666 -2.403 1.00 0.00 O ATOM 436 CB ASN A 31 -10.123 2.688 -1.358 1.00 0.00 C ATOM 437 CG ASN A 31 -11.209 1.959 -2.124 1.00 0.00 C ATOM 438 OD1 ASN A 31 -12.354 2.407 -2.176 1.00 0.00 O ATOM 439 ND2 ASN A 31 -10.857 0.832 -2.721 1.00 0.00 N ATOM 0 H ASN A 31 -8.691 5.018 -0.791 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.798 3.057 -3.006 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.450 1.959 -0.907 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.575 3.252 -0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.547 0.298 -3.250 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.896 0.497 -2.652 1.00 0.00 H new ATOM 446 N GLY A 32 -10.626 4.279 -4.171 1.00 0.00 N ATOM 447 CA GLY A 32 -11.492 5.135 -4.945 1.00 0.00 C ATOM 448 C GLY A 32 -12.181 4.365 -6.044 1.00 0.00 C ATOM 449 O GLY A 32 -12.511 4.963 -7.085 1.00 0.00 O ATOM 450 OXT GLY A 32 -12.374 3.142 -5.880 1.00 0.00 O ATOM 0 H GLY A 32 -10.352 3.415 -4.639 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -12.238 5.588 -4.292 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.911 5.949 -5.377 1.00 0.00 H new TER 454 GLY A 32