USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.57! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.893 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.57) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.271 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N GLY A 2 -8.669 3.978 2.411 1.00 0.00 N ATOM 16 CA GLY A 2 -7.556 3.782 1.493 1.00 0.00 C ATOM 17 C GLY A 2 -6.233 4.255 2.067 1.00 0.00 C ATOM 18 O GLY A 2 -5.500 5.001 1.411 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.480 2.724 1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.757 4.318 0.565 1.00 0.00 H new ATOM 22 N CYS A 3 -5.935 3.817 3.296 1.00 0.00 N ATOM 23 CA CYS A 3 -4.696 4.186 3.981 1.00 0.00 C ATOM 24 C CYS A 3 -4.102 2.976 4.700 1.00 0.00 C ATOM 25 O CYS A 3 -4.697 2.448 5.648 1.00 0.00 O ATOM 26 CB CYS A 3 -4.955 5.321 4.985 1.00 0.00 C ATOM 27 SG CYS A 3 -3.542 6.447 5.239 1.00 0.00 S ATOM 0 H CYS A 3 -6.542 3.202 3.838 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.982 4.534 3.234 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.810 5.904 4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.231 4.884 5.944 1.00 0.00 H new ATOM 32 N ALA A 4 -2.933 2.535 4.229 1.00 0.00 N ATOM 33 CA ALA A 4 -2.238 1.394 4.821 1.00 0.00 C ATOM 34 C ALA A 4 -0.885 1.818 5.391 1.00 0.00 C ATOM 35 O ALA A 4 -0.242 2.729 4.862 1.00 0.00 O ATOM 36 CB ALA A 4 -2.059 0.289 3.792 1.00 0.00 C ATOM 0 H ALA A 4 -2.448 2.954 3.436 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.847 1.011 5.640 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.540 -0.553 4.249 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.036 -0.037 3.435 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.473 0.664 2.953 1.00 0.00 H new ATOM 42 N PHE A 5 -0.466 1.149 6.470 1.00 0.00 N ATOM 43 CA PHE A 5 0.813 1.443 7.132 1.00 0.00 C ATOM 44 C PHE A 5 1.937 0.558 6.576 1.00 0.00 C ATOM 45 O PHE A 5 1.678 -0.357 5.788 1.00 0.00 O ATOM 46 CB PHE A 5 0.676 1.244 8.649 1.00 0.00 C ATOM 47 CG PHE A 5 -0.187 2.277 9.323 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.368 3.448 9.816 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.551 2.075 9.463 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.422 4.398 10.435 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.345 3.021 10.082 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.780 4.184 10.568 1.00 0.00 C ATOM 0 H PHE A 5 -0.996 0.395 6.907 1.00 0.00 H new ATOM 0 HA PHE A 5 1.073 2.482 6.931 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.259 0.255 8.840 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.668 1.264 9.099 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.429 3.620 9.715 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.998 1.168 9.084 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.022 5.307 10.814 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.407 2.851 10.186 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.399 4.925 11.051 1.00 0.00 H new ATOM 62 N GLU A 6 3.189 0.838 6.994 1.00 0.00 N ATOM 63 CA GLU A 6 4.362 0.071 6.543 1.00 0.00 C ATOM 64 C GLU A 6 4.299 -1.374 7.044 1.00 0.00 C ATOM 65 O GLU A 6 3.949 -1.628 8.201 1.00 0.00 O ATOM 66 CB GLU A 6 5.659 0.742 7.019 1.00 0.00 C ATOM 67 CG GLU A 6 6.912 0.293 6.271 1.00 0.00 C ATOM 68 CD GLU A 6 8.191 0.784 6.919 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.525 0.298 8.022 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.862 1.655 6.326 1.00 0.00 O ATOM 0 H GLU A 6 3.411 1.592 7.644 1.00 0.00 H new ATOM 0 HA GLU A 6 4.354 0.055 5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.555 1.822 6.914 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.791 0.537 8.081 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.930 -0.796 6.222 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.867 0.657 5.245 1.00 0.00 H new ATOM 77 N GLY A 7 4.646 -2.305 6.152 1.00 0.00 N ATOM 78 CA GLY A 7 4.623 -3.729 6.480 1.00 0.00 C ATOM 79 C GLY A 7 3.240 -4.354 6.320 1.00 0.00 C ATOM 80 O GLY A 7 3.087 -5.571 6.466 1.00 0.00 O ATOM 0 H GLY A 7 4.945 -2.097 5.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.330 -4.256 5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.961 -3.865 7.507 1.00 0.00 H new ATOM 84 N GLU A 8 2.240 -3.512 6.020 1.00 0.00 N ATOM 85 CA GLU A 8 0.858 -3.960 5.839 1.00 0.00 C ATOM 86 C GLU A 8 0.569 -4.237 4.361 1.00 0.00 C ATOM 87 O GLU A 8 1.246 -3.702 3.477 1.00 0.00 O ATOM 88 CB GLU A 8 -0.110 -2.898 6.384 1.00 0.00 C ATOM 89 CG GLU A 8 -1.464 -3.450 6.810 1.00 0.00 C ATOM 90 CD GLU A 8 -2.372 -2.384 7.392 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.126 -1.759 6.618 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.329 -2.175 8.623 1.00 0.00 O ATOM 0 H GLU A 8 2.369 -2.508 5.897 1.00 0.00 H new ATOM 0 HA GLU A 8 0.715 -4.888 6.393 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.353 -2.404 7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.264 -2.136 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.952 -3.908 5.950 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.315 -4.238 7.549 1.00 0.00 H new ATOM 99 N SER A 9 -0.443 -5.075 4.110 1.00 0.00 N ATOM 100 CA SER A 9 -0.836 -5.437 2.749 1.00 0.00 C ATOM 101 C SER A 9 -2.003 -4.577 2.263 1.00 0.00 C ATOM 102 O SER A 9 -3.103 -4.628 2.825 1.00 0.00 O ATOM 103 CB SER A 9 -1.205 -6.922 2.680 1.00 0.00 C ATOM 104 OG SER A 9 -0.110 -7.739 3.057 1.00 0.00 O ATOM 0 H SER A 9 -1.006 -5.516 4.838 1.00 0.00 H new ATOM 0 HA SER A 9 0.014 -5.253 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.053 -7.120 3.336 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.519 -7.175 1.667 1.00 0.00 H new ATOM 0 HG SER A 9 -0.372 -8.682 3.006 1.00 0.00 H new ATOM 110 N CYS A 10 -1.743 -3.778 1.222 1.00 0.00 N ATOM 111 CA CYS A 10 -2.761 -2.903 0.638 1.00 0.00 C ATOM 112 C CYS A 10 -3.009 -3.268 -0.826 1.00 0.00 C ATOM 113 O CYS A 10 -2.123 -3.805 -1.498 1.00 0.00 O ATOM 114 CB CYS A 10 -2.346 -1.427 0.768 1.00 0.00 C ATOM 115 SG CYS A 10 -1.306 -0.790 -0.591 1.00 0.00 S ATOM 0 H CYS A 10 -0.832 -3.721 0.767 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.692 -3.045 1.187 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.247 -0.817 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.808 -1.299 1.707 1.00 0.00 H new ATOM 120 N ASN A 11 -4.214 -2.962 -1.307 1.00 0.00 N ATOM 121 CA ASN A 11 -4.603 -3.242 -2.690 1.00 0.00 C ATOM 122 C ASN A 11 -4.503 -1.975 -3.519 1.00 0.00 C ATOM 123 O ASN A 11 -4.902 -0.905 -3.068 1.00 0.00 O ATOM 124 CB ASN A 11 -6.030 -3.792 -2.762 1.00 0.00 C ATOM 125 CG ASN A 11 -6.259 -4.970 -1.831 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.239 -6.126 -2.254 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.464 -4.675 -0.554 1.00 0.00 N ATOM 0 H ASN A 11 -4.945 -2.515 -0.753 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.924 -3.996 -3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.733 -2.997 -2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.244 -4.098 -3.786 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.614 -5.422 0.124 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.472 -3.701 -0.250 1.00 0.00 H new ATOM 134 N VAL A 12 -3.983 -2.098 -4.733 1.00 0.00 N ATOM 135 CA VAL A 12 -3.826 -0.935 -5.617 1.00 0.00 C ATOM 136 C VAL A 12 -5.060 -0.759 -6.521 1.00 0.00 C ATOM 137 O VAL A 12 -4.998 -0.085 -7.557 1.00 0.00 O ATOM 138 CB VAL A 12 -2.527 -1.020 -6.478 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.290 -1.072 -5.585 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.554 -2.213 -7.433 1.00 0.00 C ATOM 0 H VAL A 12 -3.663 -2.981 -5.132 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.735 -0.059 -4.974 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.480 -0.117 -7.086 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.396 -1.131 -6.205 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.247 -0.173 -4.971 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.343 -1.949 -4.941 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.632 -2.235 -8.013 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.645 -3.136 -6.860 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.405 -2.120 -8.108 1.00 0.00 H new ATOM 150 N GLU A 13 -6.179 -1.355 -6.097 1.00 0.00 N ATOM 151 CA GLU A 13 -7.420 -1.312 -6.860 1.00 0.00 C ATOM 152 C GLU A 13 -8.500 -0.498 -6.142 1.00 0.00 C ATOM 153 O GLU A 13 -9.358 0.106 -6.793 1.00 0.00 O ATOM 154 CB GLU A 13 -7.930 -2.743 -7.091 1.00 0.00 C ATOM 155 CG GLU A 13 -6.978 -3.652 -7.872 1.00 0.00 C ATOM 156 CD GLU A 13 -7.057 -3.441 -9.374 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.873 -4.124 -10.027 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.302 -2.593 -9.894 1.00 0.00 O ATOM 0 H GLU A 13 -6.245 -1.875 -5.222 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.210 -0.826 -7.813 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.133 -3.201 -6.123 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.879 -2.692 -7.625 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.956 -3.472 -7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.209 -4.693 -7.644 1.00 0.00 H new ATOM 165 N PHE A 14 -8.452 -0.486 -4.798 1.00 0.00 N ATOM 166 CA PHE A 14 -9.453 0.221 -3.979 1.00 0.00 C ATOM 167 C PHE A 14 -8.863 0.750 -2.663 1.00 0.00 C ATOM 168 O PHE A 14 -9.119 1.899 -2.288 1.00 0.00 O ATOM 169 CB PHE A 14 -10.654 -0.708 -3.686 1.00 0.00 C ATOM 170 CG PHE A 14 -10.255 -2.122 -3.352 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.055 -3.052 -4.362 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.040 -2.503 -2.043 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.654 -4.335 -4.067 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.628 -3.785 -1.741 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.436 -4.700 -2.755 1.00 0.00 C ATOM 0 H PHE A 14 -7.729 -0.959 -4.255 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.789 1.084 -4.554 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.228 -0.296 -2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.313 -0.721 -4.554 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.216 -2.766 -5.391 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.196 -1.790 -1.247 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.510 -5.054 -4.860 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.456 -4.071 -0.714 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.114 -5.704 -2.521 1.00 0.00 H new ATOM 185 N TYR A 15 -8.078 -0.090 -1.971 1.00 0.00 N ATOM 186 CA TYR A 15 -7.462 0.288 -0.690 1.00 0.00 C ATOM 187 C TYR A 15 -5.918 0.321 -0.796 1.00 0.00 C ATOM 188 O TYR A 15 -5.238 -0.587 -0.300 1.00 0.00 O ATOM 189 CB TYR A 15 -7.907 -0.682 0.418 1.00 0.00 C ATOM 190 CG TYR A 15 -7.745 -0.140 1.830 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.214 2.497 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.818 0.442 2.493 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.381 0.277 3.781 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.681 0.936 3.777 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.463 0.851 4.416 1.00 0.00 C ATOM 196 OH TYR A 15 -7.325 1.341 5.694 1.00 0.00 O ATOM 0 H TYR A 15 -7.855 -1.037 -2.278 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.798 1.293 -0.436 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.954 -0.940 0.259 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.334 -1.605 0.328 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.674 -0.662 2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.775 0.510 1.997 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.428 0.212 4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.525 1.387 4.277 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.441 1.751 5.793 1.00 0.00 H new ATOM 206 N PRO A 16 -5.337 1.363 -1.464 1.00 0.00 N ATOM 207 CA PRO A 16 -3.869 1.497 -1.616 1.00 0.00 C ATOM 208 C PRO A 16 -3.167 1.902 -0.306 1.00 0.00 C ATOM 209 O PRO A 16 -3.800 1.933 0.754 1.00 0.00 O ATOM 210 CB PRO A 16 -3.736 2.599 -2.681 1.00 0.00 C ATOM 211 CG PRO A 16 -4.972 3.422 -2.548 1.00 0.00 C ATOM 212 CD PRO A 16 -6.058 2.468 -2.144 1.00 0.00 C ATOM 0 HA PRO A 16 -3.394 0.556 -1.892 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.842 3.201 -2.515 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.652 2.173 -3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.842 4.205 -1.801 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.216 3.916 -3.489 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.778 2.943 -1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.614 2.108 -3.010 1.00 0.00 H new ATOM 220 N CYS A 17 -1.858 2.209 -0.391 1.00 0.00 N ATOM 221 CA CYS A 17 -1.070 2.621 0.777 1.00 0.00 C ATOM 222 C CYS A 17 -1.486 4.026 1.262 1.00 0.00 C ATOM 223 O CYS A 17 -2.406 4.630 0.701 1.00 0.00 O ATOM 224 CB CYS A 17 0.427 2.603 0.437 1.00 0.00 C ATOM 225 SG CYS A 17 1.131 0.942 0.172 1.00 0.00 S ATOM 0 H CYS A 17 -1.327 2.178 -1.261 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.263 1.913 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.588 3.198 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.974 3.090 1.244 1.00 0.00 H new ATOM 230 N CYS A 18 -0.803 4.537 2.302 1.00 0.00 N ATOM 231 CA CYS A 18 -1.100 5.859 2.859 1.00 0.00 C ATOM 232 C CYS A 18 -0.393 6.973 2.067 1.00 0.00 C ATOM 233 O CYS A 18 0.842 6.995 1.999 1.00 0.00 O ATOM 234 CB CYS A 18 -0.701 5.920 4.335 1.00 0.00 C ATOM 235 SG CYS A 18 -1.942 5.216 5.468 1.00 0.00 S ATOM 0 H CYS A 18 -0.040 4.049 2.771 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.175 6.020 2.778 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.241 5.388 4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.522 6.959 4.610 1.00 0.00 H new ATOM 240 N PRO A 19 -1.168 7.915 1.446 1.00 0.00 N ATOM 241 CA PRO A 19 -0.598 9.023 0.661 1.00 0.00 C ATOM 242 C PRO A 19 -0.065 10.166 1.533 1.00 0.00 C ATOM 243 O PRO A 19 -0.484 10.323 2.684 1.00 0.00 O ATOM 244 CB PRO A 19 -1.782 9.494 -0.190 1.00 0.00 C ATOM 245 CG PRO A 19 -3.008 9.146 0.591 1.00 0.00 C ATOM 246 CD PRO A 19 -2.655 7.956 1.450 1.00 0.00 C ATOM 0 HA PRO A 19 0.267 8.703 0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.728 10.567 -0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.785 9.002 -1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.325 9.987 1.207 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.837 8.909 -0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.045 8.068 2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.078 7.036 1.045 1.00 0.00 H new ATOM 254 N GLY A 20 0.859 10.952 0.967 1.00 0.00 N ATOM 255 CA GLY A 20 1.448 12.073 1.690 1.00 0.00 C ATOM 256 C GLY A 20 2.738 11.702 2.406 1.00 0.00 C ATOM 257 O GLY A 20 3.636 12.538 2.541 1.00 0.00 O ATOM 0 H GLY A 20 1.209 10.830 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.647 12.886 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.729 12.448 2.418 1.00 0.00 H new ATOM 261 N LEU A 21 2.822 10.443 2.861 1.00 0.00 N ATOM 262 CA LEU A 21 4.000 9.937 3.573 1.00 0.00 C ATOM 263 C LEU A 21 5.077 9.466 2.587 1.00 0.00 C ATOM 264 O LEU A 21 6.193 9.995 2.586 1.00 0.00 O ATOM 265 CB LEU A 21 3.602 8.782 4.516 1.00 0.00 C ATOM 266 CG LEU A 21 2.395 9.033 5.439 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.905 7.723 6.031 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.743 10.015 6.555 1.00 0.00 C ATOM 0 H LEU A 21 2.080 9.753 2.746 1.00 0.00 H new ATOM 0 HA LEU A 21 4.412 10.753 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.389 7.903 3.908 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.463 8.538 5.139 1.00 0.00 H new ATOM 0 HG LEU A 21 1.600 9.474 4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.052 7.914 6.682 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.605 7.050 5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.706 7.263 6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.870 10.170 7.188 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.559 9.610 7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.050 10.966 6.120 1.00 0.00 H new ATOM 280 N GLY A 22 4.729 8.472 1.757 1.00 0.00 N ATOM 281 CA GLY A 22 5.660 7.948 0.769 1.00 0.00 C ATOM 282 C GLY A 22 5.728 6.431 0.753 1.00 0.00 C ATOM 283 O GLY A 22 6.801 5.866 0.540 1.00 0.00 O ATOM 0 H GLY A 22 3.813 8.022 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.367 8.302 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.654 8.347 0.969 1.00 0.00 H new ATOM 287 N LEU A 23 4.582 5.771 0.974 1.00 0.00 N ATOM 288 CA LEU A 23 4.517 4.304 0.979 1.00 0.00 C ATOM 289 C LEU A 23 4.206 3.755 -0.414 1.00 0.00 C ATOM 290 O LEU A 23 3.618 4.447 -1.250 1.00 0.00 O ATOM 291 CB LEU A 23 3.439 3.803 1.970 1.00 0.00 C ATOM 292 CG LEU A 23 3.797 3.751 3.479 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.931 2.774 3.765 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.135 5.130 4.027 1.00 0.00 C ATOM 0 H LEU A 23 3.689 6.230 1.151 1.00 0.00 H new ATOM 0 HA LEU A 23 5.496 3.942 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.562 4.440 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.145 2.799 1.663 1.00 0.00 H new ATOM 0 HG LEU A 23 2.906 3.390 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.148 2.771 4.833 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.636 1.773 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.821 3.079 3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.380 5.051 5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.990 5.537 3.486 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.278 5.792 3.901 1.00 0.00 H new ATOM 306 N THR A 24 4.611 2.502 -0.640 1.00 0.00 N ATOM 307 CA THR A 24 4.386 1.812 -1.912 1.00 0.00 C ATOM 308 C THR A 24 4.067 0.332 -1.666 1.00 0.00 C ATOM 309 O THR A 24 4.802 -0.349 -0.948 1.00 0.00 O ATOM 310 CB THR A 24 5.609 1.953 -2.874 1.00 0.00 C ATOM 311 OG1 THR A 24 5.364 1.250 -4.100 1.00 0.00 O ATOM 312 CG2 THR A 24 6.913 1.441 -2.248 1.00 0.00 C ATOM 0 H THR A 24 5.103 1.939 0.053 1.00 0.00 H new ATOM 0 HA THR A 24 3.532 2.285 -2.397 1.00 0.00 H new ATOM 0 HB THR A 24 5.730 3.018 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.137 1.348 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.730 1.563 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.131 2.010 -1.344 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.806 0.386 -1.995 1.00 0.00 H new ATOM 320 N CYS A 25 2.975 -0.154 -2.270 1.00 0.00 N ATOM 321 CA CYS A 25 2.562 -1.552 -2.119 1.00 0.00 C ATOM 322 C CYS A 25 3.287 -2.446 -3.126 1.00 0.00 C ATOM 323 O CYS A 25 3.224 -2.210 -4.337 1.00 0.00 O ATOM 324 CB CYS A 25 1.048 -1.681 -2.284 1.00 0.00 C ATOM 325 SG CYS A 25 0.175 -2.166 -0.760 1.00 0.00 S ATOM 0 H CYS A 25 2.363 0.402 -2.867 1.00 0.00 H new ATOM 0 HA CYS A 25 2.833 -1.881 -1.116 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.648 -0.728 -2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.839 -2.417 -3.060 1.00 0.00 H new ATOM 330 N ILE A 26 3.978 -3.466 -2.608 1.00 0.00 N ATOM 331 CA ILE A 26 4.745 -4.392 -3.442 1.00 0.00 C ATOM 332 C ILE A 26 4.291 -5.847 -3.219 1.00 0.00 C ATOM 333 O ILE A 26 4.373 -6.350 -2.095 1.00 0.00 O ATOM 334 CB ILE A 26 6.281 -4.259 -3.169 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.750 -2.776 -3.259 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.103 -5.153 -4.107 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.574 -2.100 -4.622 1.00 0.00 C ATOM 0 H ILE A 26 4.021 -3.671 -1.610 1.00 0.00 H new ATOM 0 HA ILE A 26 4.555 -4.127 -4.482 1.00 0.00 H new ATOM 0 HB ILE A 26 6.455 -4.603 -2.149 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.204 -2.197 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.804 -2.732 -2.987 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.164 -5.033 -3.887 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.817 -6.195 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.913 -4.867 -5.141 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.933 -1.072 -4.568 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.144 -2.645 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.519 -2.101 -4.895 1.00 0.00 H new ATOM 349 N PRO A 27 3.810 -6.549 -4.295 1.00 0.00 N ATOM 350 CA PRO A 27 3.692 -5.995 -5.669 1.00 0.00 C ATOM 351 C PRO A 27 2.544 -4.985 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.635 -4.044 -6.612 1.00 0.00 O ATOM 353 CB PRO A 27 3.435 -7.234 -6.522 1.00 0.00 C ATOM 354 CG PRO A 27 2.784 -8.217 -5.608 1.00 0.00 C ATOM 355 CD PRO A 27 3.361 -7.961 -4.241 1.00 0.00 C ATOM 0 HA PRO A 27 4.582 -5.434 -5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.791 -7.000 -7.370 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.365 -7.631 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.702 -8.089 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.983 -9.239 -5.930 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.616 -8.113 -3.460 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.190 -8.635 -4.026 1.00 0.00 H new ATOM 363 N GLY A 28 1.475 -5.202 -5.044 1.00 0.00 N ATOM 364 CA GLY A 28 0.319 -4.317 -5.073 1.00 0.00 C ATOM 365 C GLY A 28 -0.843 -4.850 -5.891 1.00 0.00 C ATOM 366 O GLY A 28 -1.985 -4.466 -5.641 1.00 0.00 O ATOM 0 H GLY A 28 1.392 -5.983 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.018 -4.143 -4.051 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.623 -3.352 -5.478 1.00 0.00 H new ATOM 370 N ASN A 29 -0.556 -5.726 -6.863 1.00 0.00 N ATOM 371 CA ASN A 29 -1.599 -6.307 -7.718 1.00 0.00 C ATOM 372 C ASN A 29 -1.735 -7.825 -7.471 1.00 0.00 C ATOM 373 O ASN A 29 -0.806 -8.579 -7.788 1.00 0.00 O ATOM 374 CB ASN A 29 -1.287 -6.047 -9.200 1.00 0.00 C ATOM 375 CG ASN A 29 -1.419 -4.586 -9.583 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.457 -3.821 -9.500 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.614 -4.189 -10.003 1.00 0.00 N ATOM 0 H ASN A 29 0.388 -6.047 -7.076 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.544 -5.828 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.274 -6.384 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.960 -6.642 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.763 -3.217 -10.272 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.383 -4.856 -10.056 1.00 0.00 H new ATOM 384 N PRO A 30 -2.881 -8.313 -6.884 1.00 0.00 N ATOM 385 CA PRO A 30 -4.040 -7.483 -6.447 1.00 0.00 C ATOM 386 C PRO A 30 -3.732 -6.603 -5.227 1.00 0.00 C ATOM 387 O PRO A 30 -4.368 -5.565 -5.027 1.00 0.00 O ATOM 388 CB PRO A 30 -5.110 -8.524 -6.096 1.00 0.00 C ATOM 389 CG PRO A 30 -4.361 -9.768 -5.764 1.00 0.00 C ATOM 390 CD PRO A 30 -3.127 -9.753 -6.624 1.00 0.00 C ATOM 0 HA PRO A 30 -4.338 -6.779 -7.224 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.717 -8.194 -5.253 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.789 -8.686 -6.933 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.099 -9.795 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.966 -10.652 -5.965 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.281 -10.216 -6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.281 -10.304 -7.552 1.00 0.00 H new ATOM 398 N ASP A 31 -2.749 -7.037 -4.420 1.00 0.00 N ATOM 399 CA ASP A 31 -2.320 -6.302 -3.222 1.00 0.00 C ATOM 400 C ASP A 31 -0.858 -6.611 -2.889 1.00 0.00 C ATOM 401 O ASP A 31 -0.363 -7.701 -3.190 1.00 0.00 O ATOM 402 CB ASP A 31 -3.220 -6.616 -2.004 1.00 0.00 C ATOM 403 CG ASP A 31 -3.401 -8.106 -1.736 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.353 -8.697 -2.287 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.589 -8.674 -0.975 1.00 0.00 O ATOM 0 H ASP A 31 -2.233 -7.902 -4.580 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.415 -5.239 -3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.792 -6.147 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.199 -6.164 -2.162 1.00 0.00 H new ATOM 410 N GLY A 32 -0.186 -5.639 -2.267 1.00 0.00 N ATOM 411 CA GLY A 32 1.210 -5.801 -1.890 1.00 0.00 C ATOM 412 C GLY A 32 1.515 -5.212 -0.527 1.00 0.00 C ATOM 413 O GLY A 32 0.598 -4.861 0.219 1.00 0.00 O ATOM 0 H GLY A 32 -0.589 -4.736 -2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.462 -6.861 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.843 -5.324 -2.638 1.00 0.00 H new ATOM 417 N THR A 33 2.807 -5.103 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.249 -4.555 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.645 -3.095 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.361 -2.716 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.430 -5.351 1.663 1.00 0.00 C ATOM 422 OG1 THR A 33 5.230 -5.916 0.615 1.00 0.00 O ATOM 423 CG2 THR A 33 3.931 -6.452 2.586 1.00 0.00 C ATOM 0 H THR A 33 3.568 -5.390 -0.822 1.00 0.00 H new ATOM 0 HA THR A 33 2.400 -4.637 1.754 1.00 0.00 H new ATOM 0 HB THR A 33 5.045 -4.662 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.877 -6.543 1.000 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.781 -7.001 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.362 -6.011 3.404 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.291 -7.134 2.026 1.00 0.00 H new ATOM 431 N CYS A 34 3.175 -2.287 1.904 1.00 0.00 N ATOM 432 CA CYS A 34 3.455 -0.851 1.931 1.00 0.00 C ATOM 433 C CYS A 34 4.844 -0.565 2.509 1.00 0.00 C ATOM 434 O CYS A 34 5.084 -0.723 3.713 1.00 0.00 O ATOM 435 CB CYS A 34 2.374 -0.119 2.735 1.00 0.00 C ATOM 436 SG CYS A 34 0.751 -0.040 1.909 1.00 0.00 S ATOM 0 H CYS A 34 2.593 -2.610 2.677 1.00 0.00 H new ATOM 0 HA CYS A 34 3.443 -0.483 0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.255 -0.616 3.698 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.714 0.896 2.940 1.00 0.00 H new ATOM 441 N TYR A 35 5.752 -0.167 1.618 1.00 0.00 N ATOM 442 CA TYR A 35 7.128 0.159 1.983 1.00 0.00 C ATOM 443 C TYR A 35 7.397 1.645 1.798 1.00 0.00 C ATOM 444 O TYR A 35 6.836 2.275 0.899 1.00 0.00 O ATOM 445 CB TYR A 35 8.116 -0.654 1.140 1.00 0.00 C ATOM 446 CG TYR A 35 8.257 -2.094 1.582 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.961 -2.418 2.737 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.685 -3.128 0.852 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.091 -3.726 3.151 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.810 -4.441 1.260 1.00 0.00 C ATOM 451 CZ TYR A 35 8.514 -4.736 2.409 1.00 0.00 C ATOM 452 OH TYR A 35 8.641 -6.043 2.819 1.00 0.00 O ATOM 0 H TYR A 35 5.553 -0.062 0.623 1.00 0.00 H new ATOM 0 HA TYR A 35 7.265 -0.095 3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.793 -0.633 0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.094 -0.174 1.180 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.414 -1.630 3.320 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.134 -2.901 -0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.641 -3.959 4.051 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.359 -5.234 0.682 1.00 0.00 H new ATOM 0 HH TYR A 35 8.176 -6.631 2.187 1.00 0.00 H new ATOM 462 N TYR A 36 8.263 2.196 2.656 1.00 0.00 N ATOM 463 CA TYR A 36 8.612 3.620 2.599 1.00 0.00 C ATOM 464 C TYR A 36 9.619 3.902 1.486 1.00 0.00 C ATOM 465 O TYR A 36 10.651 3.233 1.387 1.00 0.00 O ATOM 466 CB TYR A 36 9.174 4.096 3.943 1.00 0.00 C ATOM 467 CG TYR A 36 8.184 4.884 4.779 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.837 6.190 4.441 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.600 4.326 5.909 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.941 6.911 5.204 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.701 5.042 6.677 1.00 0.00 C ATOM 472 CZ TYR A 36 6.375 6.333 6.321 1.00 0.00 C ATOM 473 OH TYR A 36 5.482 7.049 7.083 1.00 0.00 O ATOM 0 H TYR A 36 8.735 1.678 3.397 1.00 0.00 H new ATOM 0 HA TYR A 36 7.697 4.172 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.507 3.229 4.514 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.053 4.714 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.277 6.646 3.567 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.853 3.315 6.193 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.684 7.923 4.928 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.256 4.592 7.552 1.00 0.00 H new ATOM 0 HH TYR A 36 5.176 6.497 7.833 1.00 0.00 H new ATOM 483 N LEU A 37 9.298 4.901 0.656 1.00 0.00 N ATOM 484 CA LEU A 37 10.149 5.294 -0.471 1.00 0.00 C ATOM 485 C LEU A 37 11.275 6.230 -0.022 1.00 0.00 C ATOM 486 O LEU A 37 10.969 7.324 0.504 1.00 0.00 O ATOM 487 CB LEU A 37 9.308 5.967 -1.569 1.00 0.00 C ATOM 488 CG LEU A 37 8.302 5.059 -2.288 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.120 5.874 -2.791 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.966 4.325 -3.448 1.00 0.00 C ATOM 491 OXT LEU A 37 12.454 5.860 -0.201 1.00 0.00 O ATOM 0 H LEU A 37 8.447 5.456 0.746 1.00 0.00 H new ATOM 0 HA LEU A 37 10.603 4.389 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.764 6.800 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.985 6.388 -2.312 1.00 0.00 H new ATOM 0 HG LEU A 37 7.942 4.318 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.415 5.216 -3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.625 6.355 -1.948 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.473 6.635 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.233 3.687 -3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.356 5.050 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.784 3.712 -3.070 1.00 0.00 H new