USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.54! C(o=-3.5!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.777 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.348 X(o=-0.35,f=-0.073) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.265 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.089 6.323 3.272 1.00 0.00 N HETATM 2 CA PCA A 1 -10.699 4.941 2.992 1.00 0.00 C HETATM 3 CB PCA A 1 -12.011 4.381 2.398 1.00 0.00 C HETATM 4 CG PCA A 1 -13.045 5.404 2.359 1.00 0.00 C HETATM 5 CD PCA A 1 -12.367 6.644 2.948 1.00 0.00 C HETATM 6 OE PCA A 1 -12.912 7.739 3.092 1.00 0.00 O HETATM 7 C PCA A 1 -9.556 4.858 1.982 1.00 0.00 C HETATM 8 O PCA A 1 -9.555 5.575 0.976 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.867 6.331 3.962 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.324 4.403 3.863 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.827 4.006 1.391 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.353 3.536 2.995 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.389 5.584 1.341 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.917 5.111 2.943 1.00 0.00 H new ATOM 15 N GLY A 2 -8.593 3.977 2.266 1.00 0.00 N ATOM 16 CA GLY A 2 -7.447 3.795 1.389 1.00 0.00 C ATOM 17 C GLY A 2 -6.151 4.274 2.010 1.00 0.00 C ATOM 18 O GLY A 2 -5.417 5.055 1.396 1.00 0.00 O ATOM 0 H GLY A 2 -8.589 3.383 3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.354 2.739 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.619 4.334 0.457 1.00 0.00 H new ATOM 22 N CYS A 3 -5.873 3.803 3.233 1.00 0.00 N ATOM 23 CA CYS A 3 -4.656 4.174 3.958 1.00 0.00 C ATOM 24 C CYS A 3 -4.074 2.961 4.684 1.00 0.00 C ATOM 25 O CYS A 3 -4.683 2.433 5.623 1.00 0.00 O ATOM 26 CB CYS A 3 -4.950 5.300 4.963 1.00 0.00 C ATOM 27 SG CYS A 3 -3.553 6.437 5.258 1.00 0.00 S ATOM 0 H CYS A 3 -6.480 3.160 3.741 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.924 4.533 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.802 5.877 4.603 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.245 4.854 5.913 1.00 0.00 H new ATOM 32 N ALA A 4 -2.899 2.518 4.227 1.00 0.00 N ATOM 33 CA ALA A 4 -2.212 1.377 4.827 1.00 0.00 C ATOM 34 C ALA A 4 -0.875 1.803 5.431 1.00 0.00 C ATOM 35 O ALA A 4 -0.238 2.742 4.942 1.00 0.00 O ATOM 36 CB ALA A 4 -2.002 0.279 3.796 1.00 0.00 C ATOM 0 H ALA A 4 -2.404 2.937 3.439 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.839 0.986 5.628 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.489 -0.563 4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.968 -0.051 3.414 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.398 0.663 2.974 1.00 0.00 H new ATOM 42 N PHE A 5 -0.459 1.104 6.492 1.00 0.00 N ATOM 43 CA PHE A 5 0.804 1.392 7.180 1.00 0.00 C ATOM 44 C PHE A 5 1.934 0.509 6.630 1.00 0.00 C ATOM 45 O PHE A 5 1.675 -0.440 5.883 1.00 0.00 O ATOM 46 CB PHE A 5 0.629 1.172 8.692 1.00 0.00 C ATOM 47 CG PHE A 5 1.561 1.991 9.548 1.00 0.00 C ATOM 48 CD1 PHE A 5 1.246 3.301 9.885 1.00 0.00 C ATOM 49 CD2 PHE A 5 2.747 1.451 10.017 1.00 0.00 C ATOM 50 CE1 PHE A 5 2.098 4.052 10.672 1.00 0.00 C ATOM 51 CE2 PHE A 5 3.603 2.198 10.804 1.00 0.00 C ATOM 52 CZ PHE A 5 3.278 3.500 11.132 1.00 0.00 C ATOM 0 H PHE A 5 -0.984 0.328 6.896 1.00 0.00 H new ATOM 0 HA PHE A 5 1.076 2.432 7.002 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.399 1.408 8.965 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.783 0.116 8.914 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.325 3.738 9.528 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.006 0.433 9.765 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.842 5.070 10.927 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.525 1.764 11.162 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.945 4.085 11.747 1.00 0.00 H new ATOM 62 N GLU A 6 3.188 0.829 7.005 1.00 0.00 N ATOM 63 CA GLU A 6 4.367 0.069 6.554 1.00 0.00 C ATOM 64 C GLU A 6 4.312 -1.379 7.052 1.00 0.00 C ATOM 65 O GLU A 6 3.976 -1.636 8.212 1.00 0.00 O ATOM 66 CB GLU A 6 5.660 0.746 7.032 1.00 0.00 C ATOM 67 CG GLU A 6 6.919 0.294 6.295 1.00 0.00 C ATOM 68 CD GLU A 6 8.193 0.795 6.947 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.520 0.320 8.055 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.868 1.657 6.346 1.00 0.00 O ATOM 0 H GLU A 6 3.409 1.611 7.621 1.00 0.00 H new ATOM 0 HA GLU A 6 4.360 0.056 5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.554 1.825 6.918 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.787 0.549 8.097 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.940 -0.795 6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.879 0.649 5.265 1.00 0.00 H new ATOM 77 N GLY A 7 4.648 -2.305 6.152 1.00 0.00 N ATOM 78 CA GLY A 7 4.629 -3.730 6.475 1.00 0.00 C ATOM 79 C GLY A 7 3.248 -4.357 6.318 1.00 0.00 C ATOM 80 O GLY A 7 3.097 -5.574 6.466 1.00 0.00 O ATOM 0 H GLY A 7 4.936 -2.093 5.197 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.335 -4.253 5.830 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.971 -3.869 7.501 1.00 0.00 H new ATOM 84 N GLU A 8 2.246 -3.517 6.019 1.00 0.00 N ATOM 85 CA GLU A 8 0.864 -3.965 5.840 1.00 0.00 C ATOM 86 C GLU A 8 0.573 -4.246 4.362 1.00 0.00 C ATOM 87 O GLU A 8 1.253 -3.716 3.476 1.00 0.00 O ATOM 88 CB GLU A 8 -0.104 -2.903 6.384 1.00 0.00 C ATOM 89 CG GLU A 8 -1.458 -3.455 6.813 1.00 0.00 C ATOM 90 CD GLU A 8 -2.362 -2.390 7.402 1.00 0.00 C ATOM 91 OE1 GLU A 8 -2.312 -2.180 8.632 1.00 0.00 O ATOM 92 OE2 GLU A 8 -3.121 -1.764 6.631 1.00 0.00 O ATOM 0 H GLU A 8 2.374 -2.513 5.896 1.00 0.00 H new ATOM 0 HA GLU A 8 0.723 -4.892 6.396 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.360 -2.407 7.236 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.260 -2.143 5.618 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.950 -3.909 5.953 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.307 -4.246 7.548 1.00 0.00 H new ATOM 99 N SER A 9 -0.442 -5.080 4.113 1.00 0.00 N ATOM 100 CA SER A 9 -0.836 -5.444 2.754 1.00 0.00 C ATOM 101 C SER A 9 -2.005 -4.582 2.270 1.00 0.00 C ATOM 102 O SER A 9 -3.103 -4.631 2.837 1.00 0.00 O ATOM 103 CB SER A 9 -1.205 -6.932 2.691 1.00 0.00 C ATOM 104 OG SER A 9 -1.383 -7.363 1.351 1.00 0.00 O ATOM 0 H SER A 9 -1.007 -5.516 4.842 1.00 0.00 H new ATOM 0 HA SER A 9 0.011 -5.262 2.093 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.421 -7.523 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.121 -7.106 3.256 1.00 0.00 H new ATOM 0 HG SER A 9 -1.616 -8.315 1.342 1.00 0.00 H new ATOM 110 N CYS A 10 -1.747 -3.786 1.226 1.00 0.00 N ATOM 111 CA CYS A 10 -2.765 -2.911 0.644 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.273 -0.820 1.00 0.00 C ATOM 113 O CYS A 10 -2.128 -3.810 -1.493 1.00 0.00 O ATOM 114 CB CYS A 10 -2.348 -1.435 0.775 1.00 0.00 C ATOM 115 SG CYS A 10 -1.313 -0.797 -0.587 1.00 0.00 S ATOM 0 H CYS A 10 -0.838 -3.732 0.767 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.695 -3.054 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.248 -0.824 0.843 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.806 -1.309 1.712 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.965 -1.301 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.243 -2.684 1.00 0.00 C ATOM 122 C ASN A 11 -4.507 -1.974 -3.510 1.00 0.00 C ATOM 123 O ASN A 11 -4.904 -0.904 -3.057 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.791 -2.756 1.00 0.00 C ATOM 125 CG ASN A 11 -6.265 -4.967 -1.823 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.244 -6.125 -2.243 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.472 -4.670 -0.546 1.00 0.00 N ATOM 0 H ASN A 11 -4.950 -2.519 -0.746 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.929 -3.997 -3.083 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.737 -2.995 -2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.250 -4.098 -3.779 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.622 -5.416 0.133 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.481 -3.696 -0.244 1.00 0.00 H new ATOM 134 N VAL A 12 -3.988 -2.096 -4.726 1.00 0.00 N ATOM 135 CA VAL A 12 -3.833 -0.931 -5.608 1.00 0.00 C ATOM 136 C VAL A 12 -5.066 -0.753 -6.512 1.00 0.00 C ATOM 137 O VAL A 12 -5.004 -0.076 -7.545 1.00 0.00 O ATOM 138 CB VAL A 12 -2.533 -1.011 -6.467 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.296 -1.064 -5.573 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.556 -2.203 -7.426 1.00 0.00 C ATOM 0 H VAL A 12 -3.668 -2.978 -5.127 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.745 -0.057 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.488 -0.105 -7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.401 -1.119 -6.193 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.255 -0.167 -4.956 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.348 -1.944 -4.932 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.633 -2.222 -8.005 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.645 -3.127 -6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.406 -2.110 -8.102 1.00 0.00 H new ATOM 150 N GLU A 13 -6.184 -1.352 -6.092 1.00 0.00 N ATOM 151 CA GLU A 13 -7.425 -1.308 -6.856 1.00 0.00 C ATOM 152 C GLU A 13 -8.508 -0.499 -6.137 1.00 0.00 C ATOM 153 O GLU A 13 -9.364 0.108 -6.786 1.00 0.00 O ATOM 154 CB GLU A 13 -7.932 -2.739 -7.093 1.00 0.00 C ATOM 155 CG GLU A 13 -6.979 -3.643 -7.877 1.00 0.00 C ATOM 156 CD GLU A 13 -7.059 -3.427 -9.378 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.875 -4.109 -10.034 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.305 -2.576 -9.897 1.00 0.00 O ATOM 0 H GLU A 13 -6.250 -1.876 -5.219 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.214 -0.818 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.134 -3.201 -6.127 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.881 -2.688 -7.627 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.957 -3.462 -7.543 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.208 -4.685 -7.652 1.00 0.00 H new ATOM 165 N PHE A 14 -8.462 -0.495 -4.792 1.00 0.00 N ATOM 166 CA PHE A 14 -9.466 0.208 -3.971 1.00 0.00 C ATOM 167 C PHE A 14 -8.878 0.733 -2.653 1.00 0.00 C ATOM 168 O PHE A 14 -9.139 1.879 -2.273 1.00 0.00 O ATOM 169 CB PHE A 14 -10.664 -0.726 -3.683 1.00 0.00 C ATOM 170 CG PHE A 14 -10.262 -2.140 -3.355 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.063 -3.066 -4.367 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.044 -2.525 -2.047 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.649 -4.348 -4.078 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.639 -3.810 -1.749 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.438 -4.718 -2.768 1.00 0.00 C ATOM 0 H PHE A 14 -7.740 -0.971 -4.250 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.804 1.073 -4.542 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.240 -0.319 -2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.322 -0.737 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.234 -2.779 -5.394 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.192 -1.813 -1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.491 -5.060 -4.875 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.480 -4.104 -0.722 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.114 -5.722 -2.538 1.00 0.00 H new ATOM 185 N TYR A 15 -8.090 -0.107 -1.965 1.00 0.00 N ATOM 186 CA TYR A 15 -7.476 0.268 -0.682 1.00 0.00 C ATOM 187 C TYR A 15 -5.932 0.313 -0.787 1.00 0.00 C ATOM 188 O TYR A 15 -5.246 -0.593 -0.296 1.00 0.00 O ATOM 189 CB TYR A 15 -7.913 -0.710 0.421 1.00 0.00 C ATOM 190 CG TYR A 15 -7.750 -0.177 1.836 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.518 -0.226 2.490 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.829 0.369 2.516 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.376 0.257 3.777 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.692 0.855 3.804 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.465 0.796 4.429 1.00 0.00 C ATOM 196 OH TYR A 15 -7.325 1.277 5.711 1.00 0.00 O ATOM 0 H TYR A 15 -7.863 -1.051 -2.276 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.820 1.270 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.959 -0.972 0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.336 -1.629 0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.663 -0.648 1.983 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.793 0.415 2.031 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.416 0.213 4.270 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.543 1.279 4.317 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.447 1.701 5.807 1.00 0.00 H new ATOM 206 N PRO A 16 -5.355 1.361 -1.450 1.00 0.00 N ATOM 207 CA PRO A 16 -3.889 1.505 -1.601 1.00 0.00 C ATOM 208 C PRO A 16 -3.188 1.907 -0.290 1.00 0.00 C ATOM 209 O PRO A 16 -3.823 1.935 0.769 1.00 0.00 O ATOM 210 CB PRO A 16 -3.763 2.614 -2.661 1.00 0.00 C ATOM 211 CG PRO A 16 -5.003 3.429 -2.522 1.00 0.00 C ATOM 212 CD PRO A 16 -6.084 2.465 -2.124 1.00 0.00 C ATOM 0 HA PRO A 16 -3.409 0.568 -1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.873 3.220 -2.493 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.678 2.193 -3.663 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.877 4.207 -1.770 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.250 3.928 -3.459 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.808 2.931 -1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.637 2.106 -2.992 1.00 0.00 H new ATOM 220 N CYS A 17 -1.879 2.215 -0.372 1.00 0.00 N ATOM 221 CA CYS A 17 -1.093 2.627 0.797 1.00 0.00 C ATOM 222 C CYS A 17 -1.508 4.031 1.282 1.00 0.00 C ATOM 223 O CYS A 17 -2.438 4.630 0.730 1.00 0.00 O ATOM 224 CB CYS A 17 0.405 2.607 0.459 1.00 0.00 C ATOM 225 SG CYS A 17 1.107 0.948 0.175 1.00 0.00 S ATOM 0 H CYS A 17 -1.346 2.185 -1.241 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.289 1.919 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.569 3.212 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.952 3.083 1.273 1.00 0.00 H new ATOM 230 N CYS A 18 -0.816 4.549 2.313 1.00 0.00 N ATOM 231 CA CYS A 18 -1.110 5.871 2.868 1.00 0.00 C ATOM 232 C CYS A 18 -0.401 6.982 2.073 1.00 0.00 C ATOM 233 O CYS A 18 0.833 7.002 2.006 1.00 0.00 O ATOM 234 CB CYS A 18 -0.708 5.934 4.344 1.00 0.00 C ATOM 235 SG CYS A 18 -1.941 5.220 5.479 1.00 0.00 S ATOM 0 H CYS A 18 -0.047 4.065 2.776 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.185 6.034 2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.238 5.409 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.536 6.975 4.619 1.00 0.00 H new ATOM 240 N PRO A 19 -1.173 7.923 1.449 1.00 0.00 N ATOM 241 CA PRO A 19 -0.600 9.028 0.660 1.00 0.00 C ATOM 242 C PRO A 19 -0.066 10.173 1.529 1.00 0.00 C ATOM 243 O PRO A 19 -0.480 10.330 2.682 1.00 0.00 O ATOM 244 CB PRO A 19 -1.783 9.499 -0.194 1.00 0.00 C ATOM 245 CG PRO A 19 -3.009 9.155 0.588 1.00 0.00 C ATOM 246 CD PRO A 19 -2.660 7.968 1.451 1.00 0.00 C ATOM 0 HA PRO A 19 0.264 8.704 0.080 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.727 10.571 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.786 9.004 -1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.325 9.999 1.201 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.838 8.917 -0.079 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.051 8.085 2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.084 7.048 1.049 1.00 0.00 H new ATOM 254 N GLY A 20 0.853 10.961 0.959 1.00 0.00 N ATOM 255 CA GLY A 20 1.444 12.084 1.678 1.00 0.00 C ATOM 256 C GLY A 20 2.734 11.714 2.393 1.00 0.00 C ATOM 257 O GLY A 20 3.632 12.551 2.528 1.00 0.00 O ATOM 0 H GLY A 20 1.199 10.839 0.007 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.643 12.894 0.977 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.726 12.461 2.406 1.00 0.00 H new ATOM 261 N LEU A 21 2.818 10.456 2.852 1.00 0.00 N ATOM 262 CA LEU A 21 3.996 9.951 3.564 1.00 0.00 C ATOM 263 C LEU A 21 5.074 9.479 2.579 1.00 0.00 C ATOM 264 O LEU A 21 6.187 10.012 2.572 1.00 0.00 O ATOM 265 CB LEU A 21 3.599 8.799 4.509 1.00 0.00 C ATOM 266 CG LEU A 21 2.392 9.052 5.432 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.900 7.741 6.024 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.741 10.034 6.547 1.00 0.00 C ATOM 0 H LEU A 21 2.075 9.766 2.740 1.00 0.00 H new ATOM 0 HA LEU A 21 4.408 10.768 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.386 7.918 3.903 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.460 8.557 5.132 1.00 0.00 H new ATOM 0 HG LEU A 21 1.597 9.494 4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.047 7.933 6.675 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.600 7.069 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.701 7.280 6.602 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.868 10.191 7.180 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.556 9.629 7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.049 10.985 6.111 1.00 0.00 H new ATOM 280 N GLY A 22 4.729 8.478 1.755 1.00 0.00 N ATOM 281 CA GLY A 22 5.661 7.953 0.769 1.00 0.00 C ATOM 282 C GLY A 22 5.725 6.435 0.754 1.00 0.00 C ATOM 283 O GLY A 22 6.797 5.868 0.543 1.00 0.00 O ATOM 0 H GLY A 22 3.816 8.024 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.371 8.308 -0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.656 8.350 0.971 1.00 0.00 H new ATOM 287 N LEU A 23 4.578 5.777 0.974 1.00 0.00 N ATOM 288 CA LEU A 23 4.511 4.310 0.980 1.00 0.00 C ATOM 289 C LEU A 23 4.200 3.760 -0.413 1.00 0.00 C ATOM 290 O LEU A 23 3.614 4.453 -1.251 1.00 0.00 O ATOM 291 CB LEU A 23 3.432 3.810 1.970 1.00 0.00 C ATOM 292 CG LEU A 23 3.788 3.759 3.480 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.920 2.779 3.766 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.130 5.138 4.027 1.00 0.00 C ATOM 0 H LEU A 23 3.685 6.238 1.150 1.00 0.00 H new ATOM 0 HA LEU A 23 5.490 3.948 1.295 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.447 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.138 2.806 1.663 1.00 0.00 H new ATOM 0 HG LEU A 23 2.896 3.402 3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.137 2.775 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.623 1.778 3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.811 3.082 3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.373 5.059 5.087 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.987 5.541 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.275 5.802 3.899 1.00 0.00 H new ATOM 306 N THR A 24 4.605 2.507 -0.639 1.00 0.00 N ATOM 307 CA THR A 24 4.381 1.816 -1.910 1.00 0.00 C ATOM 308 C THR A 24 4.063 0.336 -1.664 1.00 0.00 C ATOM 309 O THR A 24 4.800 -0.345 -0.947 1.00 0.00 O ATOM 310 CB THR A 24 5.604 1.958 -2.872 1.00 0.00 C ATOM 311 OG1 THR A 24 5.359 1.256 -4.099 1.00 0.00 O ATOM 312 CG2 THR A 24 6.907 1.448 -2.246 1.00 0.00 C ATOM 0 H THR A 24 5.097 1.944 0.055 1.00 0.00 H new ATOM 0 HA THR A 24 3.526 2.288 -2.395 1.00 0.00 H new ATOM 0 HB THR A 24 5.725 3.023 -3.069 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.132 1.355 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.724 1.570 -2.957 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.124 2.018 -1.342 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.801 0.393 -1.993 1.00 0.00 H new ATOM 320 N CYS A 25 2.970 -0.150 -2.266 1.00 0.00 N ATOM 321 CA CYS A 25 2.557 -1.549 -2.115 1.00 0.00 C ATOM 322 C CYS A 25 3.283 -2.441 -3.123 1.00 0.00 C ATOM 323 O CYS A 25 3.218 -2.205 -4.335 1.00 0.00 O ATOM 324 CB CYS A 25 1.043 -1.678 -2.280 1.00 0.00 C ATOM 325 SG CYS A 25 0.171 -2.168 -0.758 1.00 0.00 S ATOM 0 H CYS A 25 2.357 0.406 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 25 2.827 -1.879 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.643 -0.725 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.834 -2.412 -3.059 1.00 0.00 H new ATOM 330 N ILE A 26 3.974 -3.461 -2.605 1.00 0.00 N ATOM 331 CA ILE A 26 4.742 -4.386 -3.442 1.00 0.00 C ATOM 332 C ILE A 26 4.288 -5.842 -3.219 1.00 0.00 C ATOM 333 O ILE A 26 4.371 -6.345 -2.095 1.00 0.00 O ATOM 334 CB ILE A 26 6.276 -4.253 -3.169 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.745 -2.770 -3.258 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.099 -5.146 -4.108 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.567 -2.091 -4.619 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.667 -1.607 1.00 0.00 H new ATOM 0 HA ILE A 26 4.553 -4.120 -4.482 1.00 0.00 H new ATOM 0 HB ILE A 26 6.450 -4.598 -2.150 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.200 -2.192 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.800 -2.726 -2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.160 -5.026 -3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.814 -6.188 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.909 -4.859 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.927 -1.064 -4.563 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.136 -2.634 -5.374 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.511 -2.091 -4.890 1.00 0.00 H new ATOM 349 N PRO A 27 3.805 -6.542 -4.295 1.00 0.00 N ATOM 350 CA PRO A 27 3.687 -5.987 -5.669 1.00 0.00 C ATOM 351 C PRO A 27 2.538 -4.977 -5.816 1.00 0.00 C ATOM 352 O PRO A 27 2.628 -4.036 -6.610 1.00 0.00 O ATOM 353 CB PRO A 27 3.430 -7.225 -6.524 1.00 0.00 C ATOM 354 CG PRO A 27 2.780 -8.209 -5.610 1.00 0.00 C ATOM 355 CD PRO A 27 3.357 -7.956 -4.242 1.00 0.00 C ATOM 0 HA PRO A 27 4.577 -5.426 -5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.786 -6.991 -7.371 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.360 -7.622 -6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.698 -8.080 -5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.978 -9.231 -5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.613 -8.109 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.187 -8.630 -4.028 1.00 0.00 H new ATOM 363 N GLY A 28 1.470 -5.195 -5.041 1.00 0.00 N ATOM 364 CA GLY A 28 0.314 -4.310 -5.068 1.00 0.00 C ATOM 365 C GLY A 28 -0.847 -4.843 -5.888 1.00 0.00 C ATOM 366 O GLY A 28 -1.989 -4.461 -5.636 1.00 0.00 O ATOM 0 H GLY A 28 1.388 -5.976 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.024 -4.138 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.617 -3.344 -5.470 1.00 0.00 H new ATOM 370 N ASN A 29 -0.559 -5.717 -6.862 1.00 0.00 N ATOM 371 CA ASN A 29 -1.601 -6.297 -7.718 1.00 0.00 C ATOM 372 C ASN A 29 -1.737 -7.815 -7.474 1.00 0.00 C ATOM 373 O ASN A 29 -0.807 -8.567 -7.791 1.00 0.00 O ATOM 374 CB ASN A 29 -1.289 -6.034 -9.199 1.00 0.00 C ATOM 375 CG ASN A 29 -1.423 -4.572 -9.579 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.495 -4.117 -9.979 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.332 -3.826 -9.455 1.00 0.00 N ATOM 0 H ASN A 29 0.386 -6.037 -7.076 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.547 -5.819 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.275 -6.369 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.961 -6.628 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.362 -2.835 -9.695 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.536 -4.244 -9.120 1.00 0.00 H new ATOM 384 N PRO A 30 -2.883 -8.306 -6.888 1.00 0.00 N ATOM 385 CA PRO A 30 -4.042 -7.478 -6.451 1.00 0.00 C ATOM 386 C PRO A 30 -3.735 -6.600 -5.228 1.00 0.00 C ATOM 387 O PRO A 30 -4.373 -5.563 -5.026 1.00 0.00 O ATOM 388 CB PRO A 30 -5.112 -8.520 -6.102 1.00 0.00 C ATOM 389 CG PRO A 30 -4.361 -9.763 -5.771 1.00 0.00 C ATOM 390 CD PRO A 30 -3.127 -9.746 -6.631 1.00 0.00 C ATOM 0 HA PRO A 30 -4.340 -6.773 -7.227 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.720 -8.192 -5.259 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.790 -8.682 -6.940 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.099 -9.790 -4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.964 -10.648 -5.972 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.281 -10.209 -6.123 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.281 -10.296 -7.559 1.00 0.00 H new ATOM 398 N ASP A 31 -2.752 -7.034 -4.423 1.00 0.00 N ATOM 399 CA ASP A 31 -2.323 -6.301 -3.222 1.00 0.00 C ATOM 400 C ASP A 31 -0.862 -6.610 -2.890 1.00 0.00 C ATOM 401 O ASP A 31 -0.365 -7.699 -3.195 1.00 0.00 O ATOM 402 CB ASP A 31 -3.223 -6.618 -2.005 1.00 0.00 C ATOM 403 CG ASP A 31 -3.403 -8.109 -1.741 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.354 -8.700 -2.294 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.592 -8.679 -0.981 1.00 0.00 O ATOM 0 H ASP A 31 -2.235 -7.898 -4.585 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.419 -5.238 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.151 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.202 -6.166 -2.162 1.00 0.00 H new ATOM 410 N GLY A 32 -0.190 -5.640 -2.265 1.00 0.00 N ATOM 411 CA GLY A 32 1.207 -5.802 -1.889 1.00 0.00 C ATOM 412 C GLY A 32 1.512 -5.212 -0.526 1.00 0.00 C ATOM 413 O GLY A 32 0.595 -4.864 0.221 1.00 0.00 O ATOM 0 H GLY A 32 -0.594 -4.738 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.459 -6.862 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.839 -5.325 -2.638 1.00 0.00 H new ATOM 417 N THR A 33 2.804 -5.101 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.245 -4.553 1.073 1.00 0.00 C ATOM 419 C THR A 33 3.642 -3.093 0.945 1.00 0.00 C ATOM 420 O THR A 33 4.359 -2.714 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.428 -5.348 1.662 1.00 0.00 C ATOM 422 OG1 THR A 33 5.225 -5.916 0.614 1.00 0.00 O ATOM 423 CG2 THR A 33 3.929 -6.447 2.587 1.00 0.00 C ATOM 0 H THR A 33 3.565 -5.386 -0.822 1.00 0.00 H new ATOM 0 HA THR A 33 2.395 -4.636 1.750 1.00 0.00 H new ATOM 0 HB THR A 33 5.045 -4.658 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.873 -6.543 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.779 -6.996 2.992 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.360 -6.004 3.405 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.289 -7.130 2.028 1.00 0.00 H new ATOM 431 N CYS A 34 3.169 -2.284 1.901 1.00 0.00 N ATOM 432 CA CYS A 34 3.448 -0.848 1.928 1.00 0.00 C ATOM 433 C CYS A 34 4.835 -0.561 2.510 1.00 0.00 C ATOM 434 O CYS A 34 5.072 -0.717 3.714 1.00 0.00 O ATOM 435 CB CYS A 34 2.366 -0.115 2.729 1.00 0.00 C ATOM 436 SG CYS A 34 0.740 -0.049 1.906 1.00 0.00 S ATOM 0 H CYS A 34 2.585 -2.607 2.673 1.00 0.00 H new ATOM 0 HA CYS A 34 3.437 -0.481 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.251 -0.605 3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.703 0.903 2.925 1.00 0.00 H new ATOM 441 N TYR A 35 5.745 -0.164 1.620 1.00 0.00 N ATOM 442 CA TYR A 35 7.121 0.163 1.988 1.00 0.00 C ATOM 443 C TYR A 35 7.388 1.648 1.805 1.00 0.00 C ATOM 444 O TYR A 35 6.824 2.281 0.909 1.00 0.00 O ATOM 445 CB TYR A 35 8.111 -0.650 1.147 1.00 0.00 C ATOM 446 CG TYR A 35 8.249 -2.090 1.588 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.951 -2.416 2.744 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.680 -3.123 0.853 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.078 -3.725 3.155 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.804 -4.438 1.260 1.00 0.00 C ATOM 451 CZ TYR A 35 8.504 -4.734 2.411 1.00 0.00 C ATOM 452 OH TYR A 35 8.628 -6.042 2.819 1.00 0.00 O ATOM 0 H TYR A 35 5.548 -0.060 0.625 1.00 0.00 H new ATOM 0 HA TYR A 35 7.258 -0.091 3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.792 -0.628 0.105 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.089 -0.171 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.404 -1.630 3.329 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.133 -2.895 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.625 -3.960 4.056 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.355 -5.230 0.679 1.00 0.00 H new ATOM 0 HH TYR A 35 8.165 -6.628 2.184 1.00 0.00 H new ATOM 462 N TYR A 36 8.260 2.198 2.657 1.00 0.00 N ATOM 463 CA TYR A 36 8.609 3.622 2.601 1.00 0.00 C ATOM 464 C TYR A 36 9.615 3.903 1.486 1.00 0.00 C ATOM 465 O TYR A 36 10.647 3.233 1.384 1.00 0.00 O ATOM 466 CB TYR A 36 9.174 4.097 3.944 1.00 0.00 C ATOM 467 CG TYR A 36 8.184 4.883 4.782 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.834 6.188 4.444 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.602 4.324 5.912 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.936 6.907 5.207 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.703 5.038 6.682 1.00 0.00 C ATOM 472 CZ TYR A 36 6.374 6.328 6.325 1.00 0.00 C ATOM 473 OH TYR A 36 5.480 7.042 7.090 1.00 0.00 O ATOM 0 H TYR A 36 8.737 1.679 3.394 1.00 0.00 H new ATOM 0 HA TYR A 36 7.694 4.175 2.387 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.510 3.230 4.513 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.052 4.716 3.759 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.273 6.645 3.570 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.856 3.313 6.194 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.675 7.918 4.930 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.261 4.588 7.558 1.00 0.00 H new ATOM 0 HH TYR A 36 5.177 6.489 7.840 1.00 0.00 H new ATOM 483 N LEU A 37 9.295 4.902 0.656 1.00 0.00 N ATOM 484 CA LEU A 37 10.143 5.295 -0.471 1.00 0.00 C ATOM 485 C LEU A 37 11.272 6.230 -0.023 1.00 0.00 C ATOM 486 O LEU A 37 12.450 5.856 -0.199 1.00 0.00 O ATOM 487 CB LEU A 37 9.302 5.971 -1.567 1.00 0.00 C ATOM 488 CG LEU A 37 8.294 5.064 -2.287 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.112 5.880 -2.788 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.956 4.329 -3.447 1.00 0.00 C ATOM 491 OXT LEU A 37 10.967 7.322 0.506 1.00 0.00 O ATOM 0 H LEU A 37 8.444 5.458 0.747 1.00 0.00 H new ATOM 0 HA LEU A 37 10.595 4.389 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.759 6.804 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.979 6.393 -2.310 1.00 0.00 H new ATOM 0 HG LEU A 37 7.934 4.323 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.406 5.223 -3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.618 6.360 -1.944 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.464 6.642 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.222 3.693 -3.941 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.347 5.054 -4.161 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.773 3.714 -3.069 1.00 0.00 H new TER 503 LEU A 37