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= -3.53! C(o=-3.5!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 38:sc= 0.741 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.58) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.262 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 -8.582 3.801 2.383 1.00 0.00 N ATOM 16 CA GLY A 2 -7.489 3.878 1.424 1.00 0.00 C ATOM 17 C GLY A 2 -6.187 4.348 2.048 1.00 0.00 C ATOM 18 O GLY A 2 -5.470 5.157 1.454 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.337 2.897 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.766 4.558 0.619 1.00 0.00 H new ATOM 22 N CYS A 3 -5.885 3.835 3.249 1.00 0.00 N ATOM 23 CA CYS A 3 -4.662 4.194 3.970 1.00 0.00 C ATOM 24 C CYS A 3 -4.082 2.974 4.688 1.00 0.00 C ATOM 25 O CYS A 3 -4.690 2.444 5.626 1.00 0.00 O ATOM 26 CB CYS A 3 -4.942 5.317 4.983 1.00 0.00 C ATOM 27 SG CYS A 3 -3.536 6.444 5.272 1.00 0.00 S ATOM 0 H CYS A 3 -6.477 3.166 3.742 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.932 4.551 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.793 5.901 4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.233 4.868 5.933 1.00 0.00 H new ATOM 32 N ALA A 4 -2.910 2.529 4.226 1.00 0.00 N ATOM 33 CA ALA A 4 -2.223 1.384 4.821 1.00 0.00 C ATOM 34 C ALA A 4 -0.888 1.807 5.431 1.00 0.00 C ATOM 35 O ALA A 4 -0.253 2.751 4.953 1.00 0.00 O ATOM 36 CB ALA A 4 -2.009 0.292 3.783 1.00 0.00 C ATOM 0 H ALA A 4 -2.417 2.948 3.438 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.852 0.988 5.618 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.496 -0.552 4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.974 -0.036 3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.403 0.682 2.965 1.00 0.00 H new ATOM 42 N PHE A 5 -0.474 1.098 6.486 1.00 0.00 N ATOM 43 CA PHE A 5 0.787 1.383 7.179 1.00 0.00 C ATOM 44 C PHE A 5 1.919 0.505 6.626 1.00 0.00 C ATOM 45 O PHE A 5 1.664 -0.442 5.876 1.00 0.00 O ATOM 46 CB PHE A 5 0.609 1.152 8.690 1.00 0.00 C ATOM 47 CG PHE A 5 1.535 1.969 9.553 1.00 0.00 C ATOM 48 CD1 PHE A 5 1.213 3.273 9.902 1.00 0.00 C ATOM 49 CD2 PHE A 5 2.723 1.431 10.019 1.00 0.00 C ATOM 50 CE1 PHE A 5 2.059 4.022 10.696 1.00 0.00 C ATOM 51 CE2 PHE A 5 3.574 2.177 10.814 1.00 0.00 C ATOM 52 CZ PHE A 5 3.241 3.474 11.153 1.00 0.00 C ATOM 0 H PHE A 5 -0.998 0.317 6.881 1.00 0.00 H new ATOM 0 HA PHE A 5 1.058 2.425 7.009 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.421 1.382 8.962 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.767 0.095 8.906 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.290 3.707 9.548 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.988 0.417 9.759 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.796 5.036 10.959 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.498 1.746 11.169 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.904 4.058 11.774 1.00 0.00 H new ATOM 62 N GLU A 6 3.173 0.825 7.004 1.00 0.00 N ATOM 63 CA GLU A 6 4.353 0.069 6.550 1.00 0.00 C ATOM 64 C GLU A 6 4.304 -1.379 7.046 1.00 0.00 C ATOM 65 O GLU A 6 3.969 -1.638 8.206 1.00 0.00 O ATOM 66 CB GLU A 6 5.645 0.751 7.027 1.00 0.00 C ATOM 67 CG GLU A 6 6.903 0.306 6.286 1.00 0.00 C ATOM 68 CD GLU A 6 8.177 0.823 6.928 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.517 0.352 8.034 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.832 1.698 6.327 1.00 0.00 O ATOM 0 H GLU A 6 3.393 1.604 7.624 1.00 0.00 H new ATOM 0 HA GLU A 6 4.344 0.056 5.460 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.535 1.830 6.915 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.775 0.552 8.091 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.934 -0.783 6.253 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.854 0.654 5.254 1.00 0.00 H new ATOM 77 N GLY A 7 4.645 -2.303 6.146 1.00 0.00 N ATOM 78 CA GLY A 7 4.631 -3.729 6.467 1.00 0.00 C ATOM 79 C GLY A 7 3.250 -4.359 6.313 1.00 0.00 C ATOM 80 O GLY A 7 3.102 -5.576 6.465 1.00 0.00 O ATOM 0 H GLY A 7 4.933 -2.089 5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.336 -4.249 5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.976 -3.869 7.491 1.00 0.00 H new ATOM 84 N GLU A 8 2.246 -3.522 6.013 1.00 0.00 N ATOM 85 CA GLU A 8 0.865 -3.974 5.836 1.00 0.00 C ATOM 86 C GLU A 8 0.572 -4.255 4.358 1.00 0.00 C ATOM 87 O GLU A 8 1.251 -3.727 3.472 1.00 0.00 O ATOM 88 CB GLU A 8 -0.104 -2.915 6.383 1.00 0.00 C ATOM 89 CG GLU A 8 -1.456 -3.470 6.813 1.00 0.00 C ATOM 90 CD GLU A 8 -2.361 -2.407 7.406 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.118 -1.775 6.639 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.312 -2.206 8.638 1.00 0.00 O ATOM 0 H GLU A 8 2.371 -2.518 5.887 1.00 0.00 H new ATOM 0 HA GLU A 8 0.727 -4.902 6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.361 -2.419 7.235 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.262 -2.154 5.619 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.949 -3.923 5.953 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.303 -4.262 7.546 1.00 0.00 H new ATOM 99 N SER A 9 -0.446 -5.086 4.111 1.00 0.00 N ATOM 100 CA SER A 9 -0.842 -5.450 2.752 1.00 0.00 C ATOM 101 C SER A 9 -2.008 -4.584 2.268 1.00 0.00 C ATOM 102 O SER A 9 -3.106 -4.628 2.837 1.00 0.00 O ATOM 103 CB SER A 9 -1.217 -6.936 2.690 1.00 0.00 C ATOM 104 OG SER A 9 -1.397 -7.367 1.350 1.00 0.00 O ATOM 0 H SER A 9 -1.012 -5.520 4.841 1.00 0.00 H new ATOM 0 HA SER A 9 0.006 -5.272 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.436 -7.530 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.133 -7.106 3.255 1.00 0.00 H new ATOM 0 HG SER A 9 -1.634 -8.318 1.341 1.00 0.00 H new ATOM 110 N CYS A 10 -1.749 -3.790 1.223 1.00 0.00 N ATOM 111 CA CYS A 10 -2.764 -2.912 0.641 1.00 0.00 C ATOM 112 C CYS A 10 -3.013 -3.274 -0.824 1.00 0.00 C ATOM 113 O CYS A 10 -2.127 -3.808 -1.498 1.00 0.00 O ATOM 114 CB CYS A 10 -2.344 -1.438 0.771 1.00 0.00 C ATOM 115 SG CYS A 10 -1.312 -0.800 -0.594 1.00 0.00 S ATOM 0 H CYS A 10 -0.840 -3.739 0.763 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.694 -3.052 1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.243 -0.826 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.798 -1.313 1.706 1.00 0.00 H new ATOM 120 N ASN A 11 -4.218 -2.967 -1.305 1.00 0.00 N ATOM 121 CA ASN A 11 -4.606 -3.244 -2.687 1.00 0.00 C ATOM 122 C ASN A 11 -4.506 -1.974 -3.513 1.00 0.00 C ATOM 123 O ASN A 11 -4.902 -0.905 -3.059 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.791 -2.759 1.00 0.00 C ATOM 125 CG ASN A 11 -6.266 -4.967 -1.827 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.245 -6.124 -2.245 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.474 -4.668 -0.550 1.00 0.00 N ATOM 0 H ASN A 11 -4.949 -2.522 -0.750 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.928 -3.998 -3.086 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.736 -2.994 -2.511 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.250 -4.098 -3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.625 -5.413 0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.483 -3.693 -0.249 1.00 0.00 H new ATOM 134 N VAL A 12 -3.986 -2.095 -4.729 1.00 0.00 N ATOM 135 CA VAL A 12 -3.830 -0.931 -5.610 1.00 0.00 C ATOM 136 C VAL A 12 -5.062 -0.754 -6.515 1.00 0.00 C ATOM 137 O VAL A 12 -5.000 -0.075 -7.549 1.00 0.00 O ATOM 138 CB VAL A 12 -2.529 -1.011 -6.468 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.294 -1.066 -5.573 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.552 -2.203 -7.427 1.00 0.00 C ATOM 0 H VAL A 12 -3.666 -2.977 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.742 -0.057 -4.965 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.482 -0.105 -7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.398 -1.121 -6.192 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.253 -0.169 -4.954 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.348 -1.946 -4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.628 -2.222 -8.006 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.642 -3.127 -6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.402 -2.110 -8.103 1.00 0.00 H new ATOM 150 N GLU A 13 -6.181 -1.353 -6.097 1.00 0.00 N ATOM 151 CA GLU A 13 -7.421 -1.308 -6.862 1.00 0.00 C ATOM 152 C GLU A 13 -8.505 -0.501 -6.143 1.00 0.00 C ATOM 153 O GLU A 13 -9.362 0.104 -6.793 1.00 0.00 O ATOM 154 CB GLU A 13 -7.926 -2.739 -7.102 1.00 0.00 C ATOM 155 CG GLU A 13 -6.971 -3.641 -7.886 1.00 0.00 C ATOM 156 CD GLU A 13 -7.046 -3.423 -9.387 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.292 -2.570 -9.901 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.859 -4.104 -10.046 1.00 0.00 O ATOM 0 H GLU A 13 -6.249 -1.878 -5.225 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.210 -0.815 -7.811 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.129 -3.203 -6.137 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.874 -2.688 -7.637 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.950 -3.460 -7.549 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.200 -4.683 -7.664 1.00 0.00 H new ATOM 165 N PHE A 14 -8.460 -0.496 -4.798 1.00 0.00 N ATOM 166 CA PHE A 14 -9.464 0.205 -3.978 1.00 0.00 C ATOM 167 C PHE A 14 -8.879 0.728 -2.658 1.00 0.00 C ATOM 168 O PHE A 14 -9.140 1.873 -2.275 1.00 0.00 O ATOM 169 CB PHE A 14 -10.663 -0.730 -3.692 1.00 0.00 C ATOM 170 CG PHE A 14 -10.260 -2.146 -3.366 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.058 -3.068 -4.380 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.045 -2.534 -2.057 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.654 -4.353 -4.091 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.631 -3.815 -1.763 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.437 -4.725 -2.782 1.00 0.00 C ATOM 0 H PHE A 14 -7.738 -0.970 -4.256 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.800 1.070 -4.549 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.239 -0.324 -2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.321 -0.739 -4.561 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.219 -2.777 -5.407 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.203 -1.826 -1.257 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.508 -5.067 -4.888 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.459 -4.106 -0.737 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.115 -5.730 -2.553 1.00 0.00 H new ATOM 185 N TYR A 15 -8.090 -0.112 -1.970 1.00 0.00 N ATOM 186 CA TYR A 15 -7.477 0.261 -0.686 1.00 0.00 C ATOM 187 C TYR A 15 -5.934 0.309 -0.791 1.00 0.00 C ATOM 188 O TYR A 15 -5.245 -0.596 -0.300 1.00 0.00 O ATOM 189 CB TYR A 15 -7.914 -0.722 0.414 1.00 0.00 C ATOM 190 CG TYR A 15 -7.750 -0.194 1.831 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.517 -0.236 2.481 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.832 0.343 2.517 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.374 0.241 3.770 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.694 0.823 3.806 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.465 0.769 4.427 1.00 0.00 C ATOM 196 OH TYR A 15 -7.325 1.245 5.711 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 -1.056 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.821 1.261 -0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.960 -0.983 0.256 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.337 -1.641 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.660 -0.648 1.969 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.798 0.386 2.035 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.413 0.200 4.260 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.546 1.239 4.324 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.459 1.694 5.801 1.00 0.00 H new ATOM 206 N PRO A 16 -5.360 1.359 -1.451 1.00 0.00 N ATOM 207 CA PRO A 16 -3.894 1.507 -1.603 1.00 0.00 C ATOM 208 C PRO A 16 -3.192 1.910 -0.291 1.00 0.00 C ATOM 209 O PRO A 16 -3.826 1.938 0.768 1.00 0.00 O ATOM 210 CB PRO A 16 -3.771 2.617 -2.661 1.00 0.00 C ATOM 211 CG PRO A 16 -5.013 3.429 -2.520 1.00 0.00 C ATOM 212 CD PRO A 16 -6.091 2.463 -2.123 1.00 0.00 C ATOM 0 HA PRO A 16 -3.412 0.571 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.882 3.225 -2.493 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.686 2.198 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.888 4.207 -1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.262 3.929 -3.456 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.815 2.927 -1.453 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.644 2.104 -2.991 1.00 0.00 H new ATOM 220 N CYS A 17 -1.884 2.219 -0.375 1.00 0.00 N ATOM 221 CA CYS A 17 -1.095 2.629 0.794 1.00 0.00 C ATOM 222 C CYS A 17 -1.508 4.034 1.280 1.00 0.00 C ATOM 223 O CYS A 17 -2.440 4.632 0.732 1.00 0.00 O ATOM 224 CB CYS A 17 0.402 2.608 0.454 1.00 0.00 C ATOM 225 SG CYS A 17 1.102 0.950 0.167 1.00 0.00 S ATOM 0 H CYS A 17 -1.353 2.191 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.290 1.921 1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.566 3.214 -0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.951 3.082 1.268 1.00 0.00 H new ATOM 230 N CYS A 18 -0.812 4.551 2.308 1.00 0.00 N ATOM 231 CA CYS A 18 -1.103 5.874 2.864 1.00 0.00 C ATOM 232 C CYS A 18 -0.392 6.985 2.069 1.00 0.00 C ATOM 233 O CYS A 18 0.842 7.000 1.999 1.00 0.00 O ATOM 234 CB CYS A 18 -0.699 5.935 4.340 1.00 0.00 C ATOM 235 SG CYS A 18 -1.930 5.218 5.476 1.00 0.00 S ATOM 0 H CYS A 18 -0.042 4.066 2.769 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.177 6.039 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.248 5.411 4.469 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.527 6.975 4.616 1.00 0.00 H new ATOM 240 N PRO A 19 -1.163 7.928 1.446 1.00 0.00 N ATOM 241 CA PRO A 19 -0.588 9.033 0.658 1.00 0.00 C ATOM 242 C PRO A 19 -0.051 10.176 1.527 1.00 0.00 C ATOM 243 O PRO A 19 -0.464 10.332 2.680 1.00 0.00 O ATOM 244 CB PRO A 19 -1.770 9.505 -0.194 1.00 0.00 C ATOM 245 CG PRO A 19 -2.998 9.163 0.587 1.00 0.00 C ATOM 246 CD PRO A 19 -2.650 7.976 1.451 1.00 0.00 C ATOM 0 HA PRO A 19 0.276 8.709 0.078 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.713 10.577 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.774 9.010 -1.165 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.314 10.007 1.200 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.827 8.926 -0.080 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.039 8.095 2.462 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.077 7.056 1.051 1.00 0.00 H new ATOM 254 N GLY A 20 0.867 10.962 0.956 1.00 0.00 N ATOM 255 CA GLY A 20 1.460 12.085 1.675 1.00 0.00 C ATOM 256 C GLY A 20 2.750 11.714 2.389 1.00 0.00 C ATOM 257 O GLY A 20 3.649 12.548 2.522 1.00 0.00 O ATOM 0 H GLY A 20 1.211 10.840 0.004 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.659 12.895 0.973 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.743 12.463 2.404 1.00 0.00 H new ATOM 261 N LEU A 21 2.833 10.455 2.848 1.00 0.00 N ATOM 262 CA LEU A 21 4.011 9.949 3.559 1.00 0.00 C ATOM 263 C LEU A 21 5.086 9.474 2.573 1.00 0.00 C ATOM 264 O LEU A 21 6.204 9.997 2.571 1.00 0.00 O ATOM 265 CB LEU A 21 3.611 8.797 4.505 1.00 0.00 C ATOM 266 CG LEU A 21 2.407 9.053 5.430 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.914 7.743 6.021 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.758 10.033 6.544 1.00 0.00 C ATOM 0 H LEU A 21 2.089 9.766 2.736 1.00 0.00 H new ATOM 0 HA LEU A 21 4.427 10.765 4.150 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.394 7.918 3.899 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.472 8.551 5.126 1.00 0.00 H new ATOM 0 HG LEU A 21 1.613 9.498 4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.062 7.936 6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.611 7.072 5.217 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.715 7.280 6.597 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.886 10.191 7.178 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.573 9.626 7.143 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.067 10.983 6.109 1.00 0.00 H new ATOM 280 N GLY A 22 4.733 8.483 1.741 1.00 0.00 N ATOM 281 CA GLY A 22 5.661 7.955 0.753 1.00 0.00 C ATOM 282 C GLY A 22 5.726 6.437 0.740 1.00 0.00 C ATOM 283 O GLY A 22 6.797 5.870 0.523 1.00 0.00 O ATOM 0 H GLY A 22 3.815 8.039 1.739 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.368 8.308 -0.236 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.656 8.353 0.951 1.00 0.00 H new ATOM 287 N LEU A 23 4.580 5.780 0.965 1.00 0.00 N ATOM 288 CA LEU A 23 4.513 4.313 0.973 1.00 0.00 C ATOM 289 C LEU A 23 4.206 3.760 -0.420 1.00 0.00 C ATOM 290 O LEU A 23 3.622 4.453 -1.260 1.00 0.00 O ATOM 291 CB LEU A 23 3.430 3.815 1.961 1.00 0.00 C ATOM 292 CG LEU A 23 3.784 3.763 3.472 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.913 2.782 3.762 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.126 5.141 4.019 1.00 0.00 C ATOM 0 H LEU A 23 3.688 6.241 1.144 1.00 0.00 H new ATOM 0 HA LEU A 23 5.491 3.952 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.454 1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.135 2.812 1.653 1.00 0.00 H new ATOM 0 HG LEU A 23 2.891 3.406 3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.127 2.779 4.831 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.615 1.781 3.449 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.806 3.083 3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.368 5.062 5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.984 5.544 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.272 5.806 3.890 1.00 0.00 H new ATOM 306 N THR A 24 4.609 2.507 -0.642 1.00 0.00 N ATOM 307 CA THR A 24 4.388 1.815 -1.914 1.00 0.00 C ATOM 308 C THR A 24 4.069 0.335 -1.667 1.00 0.00 C ATOM 309 O THR A 24 4.805 -0.345 -0.950 1.00 0.00 O ATOM 310 CB THR A 24 5.613 1.956 -2.874 1.00 0.00 C ATOM 311 OG1 THR A 24 5.371 1.251 -4.100 1.00 0.00 O ATOM 312 CG2 THR A 24 6.916 1.446 -2.244 1.00 0.00 C ATOM 0 H THR A 24 5.097 1.944 0.054 1.00 0.00 H new ATOM 0 HA THR A 24 3.535 2.287 -2.401 1.00 0.00 H new ATOM 0 HB THR A 24 5.734 3.021 -3.073 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.146 1.349 -4.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.735 1.567 -2.953 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.131 2.017 -1.341 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.809 0.391 -1.990 1.00 0.00 H new ATOM 320 N CYS A 25 2.975 -0.150 -2.268 1.00 0.00 N ATOM 321 CA CYS A 25 2.561 -1.548 -2.117 1.00 0.00 C ATOM 322 C CYS A 25 3.288 -2.443 -3.123 1.00 0.00 C ATOM 323 O CYS A 25 3.225 -2.208 -4.334 1.00 0.00 O ATOM 324 CB CYS A 25 1.048 -1.677 -2.284 1.00 0.00 C ATOM 325 SG CYS A 25 0.176 -2.169 -0.762 1.00 0.00 S ATOM 0 H CYS A 25 2.361 0.406 -2.863 1.00 0.00 H new ATOM 0 HA CYS A 25 2.830 -1.876 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.648 -0.723 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.840 -2.410 -3.063 1.00 0.00 H new ATOM 330 N ILE A 26 3.978 -3.463 -2.602 1.00 0.00 N ATOM 331 CA ILE A 26 4.747 -4.390 -3.437 1.00 0.00 C ATOM 332 C ILE A 26 4.290 -5.844 -3.215 1.00 0.00 C ATOM 333 O ILE A 26 4.372 -6.348 -2.090 1.00 0.00 O ATOM 334 CB ILE A 26 6.281 -4.257 -3.162 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.751 -2.775 -3.251 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.103 -5.151 -4.099 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.575 -2.096 -4.612 1.00 0.00 C ATOM 0 H ILE A 26 4.019 -3.667 -1.604 1.00 0.00 H new ATOM 0 HA ILE A 26 4.561 -4.125 -4.478 1.00 0.00 H new ATOM 0 HB ILE A 26 6.454 -4.600 -2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.206 -2.196 -2.505 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.806 -2.732 -2.979 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.164 -5.032 -3.878 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.817 -6.192 -3.952 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.914 -4.865 -5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.936 -1.069 -4.556 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.144 -2.640 -5.366 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.520 -2.095 -4.885 1.00 0.00 H new ATOM 349 N PRO A 27 3.808 -6.545 -4.290 1.00 0.00 N ATOM 350 CA PRO A 27 3.692 -5.991 -5.664 1.00 0.00 C ATOM 351 C PRO A 27 2.543 -4.980 -5.813 1.00 0.00 C ATOM 352 O PRO A 27 2.634 -4.040 -6.608 1.00 0.00 O ATOM 353 CB PRO A 27 3.434 -7.230 -6.518 1.00 0.00 C ATOM 354 CG PRO A 27 2.782 -8.212 -5.605 1.00 0.00 C ATOM 355 CD PRO A 27 3.358 -7.958 -4.237 1.00 0.00 C ATOM 0 HA PRO A 27 4.583 -5.431 -5.949 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.791 -6.995 -7.366 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.364 -7.628 -6.924 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.700 -8.082 -5.602 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.980 -9.234 -5.927 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.613 -8.110 -3.456 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.187 -8.632 -4.022 1.00 0.00 H new ATOM 363 N GLY A 28 1.474 -5.197 -5.038 1.00 0.00 N ATOM 364 CA GLY A 28 0.320 -4.312 -5.066 1.00 0.00 C ATOM 365 C GLY A 28 -0.842 -4.844 -5.887 1.00 0.00 C ATOM 366 O GLY A 28 -1.984 -4.461 -5.637 1.00 0.00 O ATOM 0 H GLY A 28 1.391 -5.978 -4.387 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.018 -4.139 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.625 -3.346 -5.468 1.00 0.00 H new ATOM 370 N ASN A 29 -0.554 -5.718 -6.861 1.00 0.00 N ATOM 371 CA ASN A 29 -1.595 -6.298 -7.719 1.00 0.00 C ATOM 372 C ASN A 29 -1.731 -7.816 -7.475 1.00 0.00 C ATOM 373 O ASN A 29 -0.801 -8.568 -7.793 1.00 0.00 O ATOM 374 CB ASN A 29 -1.281 -6.034 -9.199 1.00 0.00 C ATOM 375 CG ASN A 29 -1.415 -4.571 -9.579 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.454 -3.806 -9.493 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.610 -4.176 -10.001 1.00 0.00 N ATOM 0 H ASN A 29 0.391 -6.038 -7.074 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.541 -5.820 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.267 -6.369 -9.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.952 -6.628 -9.819 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.760 -3.204 -10.270 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.378 -4.845 -10.056 1.00 0.00 H new ATOM 384 N PRO A 30 -2.878 -8.306 -6.890 1.00 0.00 N ATOM 385 CA PRO A 30 -4.037 -7.477 -6.453 1.00 0.00 C ATOM 386 C PRO A 30 -3.731 -6.600 -5.231 1.00 0.00 C ATOM 387 O PRO A 30 -4.368 -5.562 -5.030 1.00 0.00 O ATOM 388 CB PRO A 30 -5.107 -8.519 -6.106 1.00 0.00 C ATOM 389 CG PRO A 30 -4.357 -9.763 -5.776 1.00 0.00 C ATOM 390 CD PRO A 30 -3.122 -9.746 -6.634 1.00 0.00 C ATOM 0 HA PRO A 30 -4.334 -6.771 -7.228 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.715 -8.192 -5.263 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.785 -8.680 -6.944 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.096 -9.792 -4.718 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.961 -10.647 -5.979 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.277 -10.209 -6.125 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.275 -10.296 -7.563 1.00 0.00 H new ATOM 398 N ASP A 31 -2.749 -7.034 -4.425 1.00 0.00 N ATOM 399 CA ASP A 31 -2.321 -6.301 -3.223 1.00 0.00 C ATOM 400 C ASP A 31 -0.860 -6.611 -2.889 1.00 0.00 C ATOM 401 O ASP A 31 -0.365 -7.701 -3.191 1.00 0.00 O ATOM 402 CB ASP A 31 -3.224 -6.617 -2.007 1.00 0.00 C ATOM 403 CG ASP A 31 -3.405 -8.108 -1.742 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.594 -8.679 -0.983 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.357 -8.697 -2.296 1.00 0.00 O ATOM 0 H ASP A 31 -2.232 -7.898 -4.587 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.415 -5.238 -3.443 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.798 -6.149 -1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.203 -6.165 -2.167 1.00 0.00 H new ATOM 410 N GLY A 32 -0.189 -5.640 -2.264 1.00 0.00 N ATOM 411 CA GLY A 32 1.207 -5.804 -1.887 1.00 0.00 C ATOM 412 C GLY A 32 1.511 -5.212 -0.524 1.00 0.00 C ATOM 413 O GLY A 32 0.594 -4.864 0.222 1.00 0.00 O ATOM 0 H GLY A 32 -0.592 -4.738 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.457 -6.865 -1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.841 -5.329 -2.636 1.00 0.00 H new ATOM 417 N THR A 33 2.804 -5.100 -0.204 1.00 0.00 N ATOM 418 CA THR A 33 3.245 -4.550 1.074 1.00 0.00 C ATOM 419 C THR A 33 3.641 -3.090 0.945 1.00 0.00 C ATOM 420 O THR A 33 4.362 -2.713 0.019 1.00 0.00 O ATOM 421 CB THR A 33 4.427 -5.344 1.665 1.00 0.00 C ATOM 422 OG1 THR A 33 5.223 -5.916 0.619 1.00 0.00 O ATOM 423 CG2 THR A 33 3.928 -6.441 2.592 1.00 0.00 C ATOM 0 H THR A 33 3.565 -5.386 -0.820 1.00 0.00 H new ATOM 0 HA THR A 33 2.395 -4.632 1.751 1.00 0.00 H new ATOM 0 HB THR A 33 5.043 -4.653 2.240 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.870 -6.542 1.006 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.778 -6.989 2.998 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.359 -5.996 3.409 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.288 -7.125 2.035 1.00 0.00 H new ATOM 431 N CYS A 34 3.166 -2.280 1.898 1.00 0.00 N ATOM 432 CA CYS A 34 3.444 -0.844 1.924 1.00 0.00 C ATOM 433 C CYS A 34 4.831 -0.555 2.507 1.00 0.00 C ATOM 434 O CYS A 34 5.065 -0.710 3.712 1.00 0.00 O ATOM 435 CB CYS A 34 2.360 -0.111 2.722 1.00 0.00 C ATOM 436 SG CYS A 34 0.735 -0.049 1.898 1.00 0.00 S ATOM 0 H CYS A 34 2.581 -2.602 2.669 1.00 0.00 H new ATOM 0 HA CYS A 34 3.435 -0.478 0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.245 -0.599 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.695 0.908 2.917 1.00 0.00 H new ATOM 441 N TYR A 35 5.742 -0.160 1.618 1.00 0.00 N ATOM 442 CA TYR A 35 7.117 0.167 1.989 1.00 0.00 C ATOM 443 C TYR A 35 7.387 1.652 1.805 1.00 0.00 C ATOM 444 O TYR A 35 6.829 2.282 0.904 1.00 0.00 O ATOM 445 CB TYR A 35 8.109 -0.647 1.151 1.00 0.00 C ATOM 446 CG TYR A 35 8.246 -2.087 1.595 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.945 -2.412 2.751 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.678 -3.122 0.860 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.072 -3.720 3.166 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.801 -4.436 1.269 1.00 0.00 C ATOM 451 CZ TYR A 35 8.499 -4.729 2.422 1.00 0.00 C ATOM 452 OH TYR A 35 8.623 -6.037 2.833 1.00 0.00 O ATOM 0 H TYR A 35 5.547 -0.058 0.622 1.00 0.00 H new ATOM 0 HA TYR A 35 7.250 -0.086 3.041 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.792 -0.627 0.108 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.087 -0.168 1.196 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.397 -1.625 3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.133 -2.895 -0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.617 -3.953 4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.353 -5.229 0.689 1.00 0.00 H new ATOM 0 HH TYR A 35 8.161 -6.624 2.199 1.00 0.00 H new ATOM 462 N TYR A 36 8.250 2.203 2.664 1.00 0.00 N ATOM 463 CA TYR A 36 8.600 3.628 2.610 1.00 0.00 C ATOM 464 C TYR A 36 9.611 3.908 1.501 1.00 0.00 C ATOM 465 O TYR A 36 10.645 3.240 1.407 1.00 0.00 O ATOM 466 CB TYR A 36 9.155 4.103 3.956 1.00 0.00 C ATOM 467 CG TYR A 36 8.167 4.910 4.776 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.837 6.216 4.424 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.570 4.369 5.908 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.943 6.955 5.173 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.673 5.103 6.663 1.00 0.00 C ATOM 472 CZ TYR A 36 6.364 6.394 6.291 1.00 0.00 C ATOM 473 OH TYR A 36 5.472 7.126 7.041 1.00 0.00 O ATOM 0 H TYR A 36 8.720 1.684 3.406 1.00 0.00 H new ATOM 0 HA TYR A 36 7.687 4.182 2.390 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.470 3.235 4.535 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.045 4.707 3.779 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.289 6.659 3.549 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.810 3.358 6.203 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.699 7.967 4.885 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.217 4.667 7.540 1.00 0.00 H new ATOM 0 HH TYR A 36 5.155 6.584 7.794 1.00 0.00 H new ATOM 483 N LEU A 37 9.295 4.907 0.668 1.00 0.00 N ATOM 484 CA LEU A 37 10.149 5.300 -0.455 1.00 0.00 C ATOM 485 C LEU A 37 11.273 6.238 -0.001 1.00 0.00 C ATOM 486 O LEU A 37 10.964 7.331 0.523 1.00 0.00 O ATOM 487 CB LEU A 37 9.315 5.971 -1.557 1.00 0.00 C ATOM 488 CG LEU A 37 8.312 5.060 -2.282 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.134 5.873 -2.792 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.985 4.324 -3.435 1.00 0.00 C ATOM 491 OXT LEU A 37 12.454 5.868 -0.173 1.00 0.00 O ATOM 0 H LEU A 37 8.444 5.462 0.754 1.00 0.00 H new ATOM 0 HA LEU A 37 10.605 4.395 -0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.768 6.804 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.996 6.392 -2.297 1.00 0.00 H new ATOM 0 HG LEU A 37 7.946 4.320 -1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.432 5.215 -3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.634 6.355 -1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.490 6.633 -3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.256 3.685 -3.934 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.380 5.048 -4.147 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.800 3.712 -3.049 1.00 0.00 H new