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 38:sc= 0.784 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= -0.262 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -11.071 6.371 3.250 1.00 0.00 N HETATM 2 CA PCA A 1 -10.686 4.985 2.989 1.00 0.00 C HETATM 3 CB PCA A 1 -11.998 4.421 2.398 1.00 0.00 C HETATM 4 CG PCA A 1 -13.028 5.447 2.342 1.00 0.00 C HETATM 5 CD PCA A 1 -12.348 6.692 2.916 1.00 0.00 C HETATM 6 OE PCA A 1 -12.889 7.791 3.045 1.00 0.00 O HETATM 7 C PCA A 1 -9.541 4.884 1.984 1.00 0.00 C HETATM 8 O PCA A 1 -9.519 5.607 0.983 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.851 6.391 3.937 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.316 4.458 3.868 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.812 4.032 1.397 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.345 3.585 3.005 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.368 5.614 1.320 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.903 5.165 2.927 1.00 0.00 H new ATOM 15 N GLY A 2 -8.596 3.981 2.265 1.00 0.00 N ATOM 16 CA GLY A 2 -7.450 3.782 1.392 1.00 0.00 C ATOM 17 C GLY A 2 -6.152 4.263 2.009 1.00 0.00 C ATOM 18 O GLY A 2 -5.417 5.038 1.389 1.00 0.00 O ATOM 0 H GLY A 2 -8.608 3.381 3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.362 2.723 1.151 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.618 4.309 0.453 1.00 0.00 H new ATOM 22 N CYS A 3 -5.875 3.801 3.234 1.00 0.00 N ATOM 23 CA CYS A 3 -4.658 4.174 3.957 1.00 0.00 C ATOM 24 C CYS A 3 -4.074 2.962 4.684 1.00 0.00 C ATOM 25 O CYS A 3 -4.682 2.435 5.624 1.00 0.00 O ATOM 26 CB CYS A 3 -4.951 5.301 4.960 1.00 0.00 C ATOM 27 SG CYS A 3 -3.553 6.437 5.252 1.00 0.00 S ATOM 0 H CYS A 3 -6.484 3.163 3.747 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.927 4.533 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.803 5.878 4.600 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.246 4.857 5.911 1.00 0.00 H new ATOM 32 N ALA A 4 -2.901 2.519 4.227 1.00 0.00 N ATOM 33 CA ALA A 4 -2.214 1.378 4.827 1.00 0.00 C ATOM 34 C ALA A 4 -0.877 1.802 5.432 1.00 0.00 C ATOM 35 O ALA A 4 -0.240 2.743 4.947 1.00 0.00 O ATOM 36 CB ALA A 4 -2.003 0.279 3.796 1.00 0.00 C ATOM 0 H ALA A 4 -2.406 2.937 3.439 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.843 0.989 5.628 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.490 -0.563 4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.969 -0.051 3.413 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.399 0.663 2.974 1.00 0.00 H new ATOM 42 N PHE A 5 -0.462 1.101 6.493 1.00 0.00 N ATOM 43 CA PHE A 5 0.802 1.388 7.181 1.00 0.00 C ATOM 44 C PHE A 5 1.932 0.508 6.629 1.00 0.00 C ATOM 45 O PHE A 5 1.675 -0.440 5.879 1.00 0.00 O ATOM 46 CB PHE A 5 0.626 1.164 8.693 1.00 0.00 C ATOM 47 CG PHE A 5 1.556 1.982 9.552 1.00 0.00 C ATOM 48 CD1 PHE A 5 1.238 3.289 9.894 1.00 0.00 C ATOM 49 CD2 PHE A 5 2.743 1.442 10.019 1.00 0.00 C ATOM 50 CE1 PHE A 5 2.089 4.039 10.683 1.00 0.00 C ATOM 51 CE2 PHE A 5 3.597 2.188 10.809 1.00 0.00 C ATOM 52 CZ PHE A 5 3.269 3.488 11.141 1.00 0.00 C ATOM 0 H PHE A 5 -0.987 0.325 6.896 1.00 0.00 H new ATOM 0 HA PHE A 5 1.075 2.429 7.005 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.403 1.398 8.966 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.781 0.108 8.913 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.315 3.725 9.540 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.004 0.426 9.763 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.831 5.056 10.941 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.520 1.755 11.166 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.935 4.073 11.758 1.00 0.00 H new ATOM 62 N GLU A 6 3.187 0.827 7.006 1.00 0.00 N ATOM 63 CA GLU A 6 4.365 0.069 6.553 1.00 0.00 C ATOM 64 C GLU A 6 4.313 -1.379 7.050 1.00 0.00 C ATOM 65 O GLU A 6 3.977 -1.637 8.210 1.00 0.00 O ATOM 66 CB GLU A 6 5.658 0.748 7.031 1.00 0.00 C ATOM 67 CG GLU A 6 6.916 0.300 6.288 1.00 0.00 C ATOM 68 CD GLU A 6 8.191 0.810 6.933 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.525 0.341 8.042 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.857 1.677 6.329 1.00 0.00 O ATOM 0 H GLU A 6 3.408 1.607 7.625 1.00 0.00 H new ATOM 0 HA GLU A 6 4.357 0.056 5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.550 1.827 6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.788 0.548 8.095 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.943 -0.789 6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.869 0.652 5.258 1.00 0.00 H new ATOM 77 N GLY A 7 4.652 -2.304 6.150 1.00 0.00 N ATOM 78 CA GLY A 7 4.635 -3.730 6.472 1.00 0.00 C ATOM 79 C GLY A 7 3.253 -4.358 6.318 1.00 0.00 C ATOM 80 O GLY A 7 3.103 -5.574 6.465 1.00 0.00 O ATOM 0 H GLY A 7 4.941 -2.091 5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.340 -4.252 5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.980 -3.870 7.497 1.00 0.00 H new ATOM 84 N GLU A 8 2.250 -3.517 6.020 1.00 0.00 N ATOM 85 CA GLU A 8 0.868 -3.967 5.843 1.00 0.00 C ATOM 86 C GLU A 8 0.575 -4.242 4.365 1.00 0.00 C ATOM 87 O GLU A 8 1.251 -3.708 3.479 1.00 0.00 O ATOM 88 CB GLU A 8 -0.099 -2.906 6.393 1.00 0.00 C ATOM 89 CG GLU A 8 -1.452 -3.461 6.823 1.00 0.00 C ATOM 90 CD GLU A 8 -2.355 -2.398 7.416 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.111 -1.764 6.649 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.309 -2.199 8.648 1.00 0.00 O ATOM 0 H GLU A 8 2.377 -2.513 5.896 1.00 0.00 H new ATOM 0 HA GLU A 8 0.728 -4.896 6.395 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.367 -2.412 7.246 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.257 -2.143 5.630 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.945 -3.913 5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.300 -4.253 7.556 1.00 0.00 H new ATOM 99 N SER A 9 -0.439 -5.079 4.116 1.00 0.00 N ATOM 100 CA SER A 9 -0.835 -5.438 2.756 1.00 0.00 C ATOM 101 C SER A 9 -2.003 -4.577 2.273 1.00 0.00 C ATOM 102 O SER A 9 -3.099 -4.622 2.842 1.00 0.00 O ATOM 103 CB SER A 9 -1.207 -6.922 2.686 1.00 0.00 C ATOM 104 OG SER A 9 -0.111 -7.741 3.058 1.00 0.00 O ATOM 0 H SER A 9 -1.000 -5.520 4.845 1.00 0.00 H new ATOM 0 HA SER A 9 0.015 -5.253 2.099 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.053 -7.120 3.345 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.526 -7.173 1.674 1.00 0.00 H new ATOM 0 HG SER A 9 -0.375 -8.683 3.007 1.00 0.00 H new ATOM 110 N CYS A 10 -1.748 -3.784 1.226 1.00 0.00 N ATOM 111 CA CYS A 10 -2.766 -2.909 0.643 1.00 0.00 C ATOM 112 C CYS A 10 -3.014 -3.273 -0.821 1.00 0.00 C ATOM 113 O CYS A 10 -2.129 -3.809 -1.494 1.00 0.00 O ATOM 114 CB CYS A 10 -2.351 -1.433 0.773 1.00 0.00 C ATOM 115 SG CYS A 10 -1.314 -0.795 -0.588 1.00 0.00 S ATOM 0 H CYS A 10 -0.840 -3.732 0.765 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.696 -3.052 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.252 -0.823 0.839 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.811 -1.305 1.711 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.965 -1.302 1.00 0.00 N ATOM 121 CA ASN A 11 -4.608 -3.243 -2.685 1.00 0.00 C ATOM 122 C ASN A 11 -4.508 -1.973 -3.512 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 -3.792 -2.757 1.00 0.00 C ATOM 125 CG ASN A 11 -6.265 -4.968 -1.824 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.245 -6.125 -2.244 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.472 -4.669 -0.547 1.00 0.00 N ATOM 0 H ASN A 11 -4.949 -2.518 -0.747 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.930 -3.997 -3.084 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.738 -2.996 -2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.249 -4.100 -3.781 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.623 -5.414 0.133 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.480 -3.694 -0.246 1.00 0.00 H new ATOM 134 N VAL A 12 -3.989 -2.095 -4.728 1.00 0.00 N ATOM 135 CA VAL A 12 -3.834 -0.931 -5.608 1.00 0.00 C ATOM 136 C VAL A 12 -5.067 -0.753 -6.513 1.00 0.00 C ATOM 137 O VAL A 12 -5.006 -0.075 -7.546 1.00 0.00 O ATOM 138 CB VAL A 12 -2.534 -1.011 -6.469 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.297 -1.064 -5.575 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.558 -2.203 -7.427 1.00 0.00 C ATOM 0 H VAL A 12 -3.670 -2.977 -5.129 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.746 -0.058 -4.962 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.489 -0.106 -7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.402 -1.119 -6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.256 -0.167 -4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.349 -1.944 -4.934 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.635 -2.222 -8.007 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.647 -3.127 -6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.409 -2.110 -8.102 1.00 0.00 H new ATOM 150 N GLU A 13 -6.185 -1.353 -6.092 1.00 0.00 N ATOM 151 CA GLU A 13 -7.426 -1.309 -6.856 1.00 0.00 C ATOM 152 C GLU A 13 -8.509 -0.500 -6.137 1.00 0.00 C ATOM 153 O GLU A 13 -9.365 0.106 -6.786 1.00 0.00 O ATOM 154 CB GLU A 13 -7.932 -2.740 -7.094 1.00 0.00 C ATOM 155 CG GLU A 13 -6.979 -3.644 -7.877 1.00 0.00 C ATOM 156 CD GLU A 13 -7.054 -3.427 -9.378 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.299 -2.576 -9.893 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.868 -4.108 -10.036 1.00 0.00 O ATOM 0 H GLU A 13 -6.251 -1.877 -5.219 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.216 -0.818 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.135 -3.202 -6.128 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.881 -2.689 -7.628 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.958 -3.465 -7.540 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.210 -4.686 -7.654 1.00 0.00 H new ATOM 165 N PHE A 14 -8.463 -0.495 -4.792 1.00 0.00 N ATOM 166 CA PHE A 14 -9.467 0.207 -3.971 1.00 0.00 C ATOM 167 C PHE A 14 -8.879 0.733 -2.653 1.00 0.00 C ATOM 168 O PHE A 14 -9.140 1.877 -2.273 1.00 0.00 O ATOM 169 CB PHE A 14 -10.665 -0.728 -3.683 1.00 0.00 C ATOM 170 CG PHE A 14 -10.261 -2.142 -3.355 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.061 -3.067 -4.368 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.046 -2.528 -2.046 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.656 -4.350 -4.077 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.631 -3.809 -1.750 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.438 -4.720 -2.767 1.00 0.00 C ATOM 0 H PHE A 14 -7.741 -0.970 -4.250 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.806 1.072 -4.542 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.241 -0.321 -2.852 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.323 -0.739 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.225 -2.778 -5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.205 -1.819 -1.247 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.509 -5.065 -4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.457 -4.098 -0.724 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.116 -5.725 -2.537 1.00 0.00 H new ATOM 185 N TYR A 15 -8.090 -0.108 -1.965 1.00 0.00 N ATOM 186 CA TYR A 15 -7.476 0.267 -0.682 1.00 0.00 C ATOM 187 C TYR A 15 -5.933 0.313 -0.788 1.00 0.00 C ATOM 188 O TYR A 15 -5.244 -0.591 -0.297 1.00 0.00 O ATOM 189 CB TYR A 15 -7.913 -0.713 0.421 1.00 0.00 C ATOM 190 CG TYR A 15 -7.747 -0.181 1.836 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.516 -0.230 2.489 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.826 0.366 2.519 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.371 0.251 3.776 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.687 0.850 3.807 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.459 0.789 4.430 1.00 0.00 C ATOM 196 OH TYR A 15 -7.317 1.268 5.712 1.00 0.00 O ATOM 0 H TYR A 15 -7.863 -1.052 -2.276 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.820 1.268 -0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.960 -0.974 0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.337 -1.633 0.322 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.661 -0.651 1.980 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.791 0.414 2.036 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.410 0.206 4.267 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.536 1.274 4.322 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.447 1.709 5.802 1.00 0.00 H new ATOM 206 N PRO A 16 -5.357 1.361 -1.451 1.00 0.00 N ATOM 207 CA PRO A 16 -3.891 1.507 -1.603 1.00 0.00 C ATOM 208 C PRO A 16 -3.189 1.910 -0.291 1.00 0.00 C ATOM 209 O PRO A 16 -3.824 1.940 0.768 1.00 0.00 O ATOM 210 CB PRO A 16 -3.766 2.615 -2.662 1.00 0.00 C ATOM 211 CG PRO A 16 -5.007 3.430 -2.523 1.00 0.00 C ATOM 212 CD PRO A 16 -6.087 2.465 -2.124 1.00 0.00 C ATOM 0 HA PRO A 16 -3.410 0.570 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.876 3.221 -2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.681 2.194 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.881 4.209 -1.771 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.255 3.929 -3.460 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.810 2.931 -1.455 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.641 2.106 -2.991 1.00 0.00 H new ATOM 220 N CYS A 17 -1.880 2.217 -0.375 1.00 0.00 N ATOM 221 CA CYS A 17 -1.093 2.628 0.795 1.00 0.00 C ATOM 222 C CYS A 17 -1.508 4.032 1.280 1.00 0.00 C ATOM 223 O CYS A 17 -2.435 4.632 0.727 1.00 0.00 O ATOM 224 CB CYS A 17 0.405 2.608 0.456 1.00 0.00 C ATOM 225 SG CYS A 17 1.106 0.949 0.173 1.00 0.00 S ATOM 0 H CYS A 17 -1.348 2.187 -1.245 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.288 1.920 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.569 3.213 -0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.953 3.084 1.269 1.00 0.00 H new ATOM 230 N CYS A 18 -0.816 4.548 2.312 1.00 0.00 N ATOM 231 CA CYS A 18 -1.109 5.871 2.868 1.00 0.00 C ATOM 232 C CYS A 18 -0.399 6.983 2.073 1.00 0.00 C ATOM 233 O CYS A 18 0.835 7.001 2.004 1.00 0.00 O ATOM 234 CB CYS A 18 -0.708 5.933 4.344 1.00 0.00 C ATOM 235 SG CYS A 18 -1.942 5.220 5.478 1.00 0.00 S ATOM 0 H CYS A 18 -0.048 4.062 2.776 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.184 6.035 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.238 5.407 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.535 6.973 4.619 1.00 0.00 H new ATOM 240 N PRO A 19 -1.172 7.925 1.449 1.00 0.00 N ATOM 241 CA PRO A 19 -0.598 9.031 0.662 1.00 0.00 C ATOM 242 C PRO A 19 -0.062 10.174 1.532 1.00 0.00 C ATOM 243 O PRO A 19 -0.475 10.331 2.684 1.00 0.00 O ATOM 244 CB PRO A 19 -1.781 9.503 -0.189 1.00 0.00 C ATOM 245 CG PRO A 19 -3.008 9.159 0.593 1.00 0.00 C ATOM 246 CD PRO A 19 -2.658 7.971 1.455 1.00 0.00 C ATOM 0 HA PRO A 19 0.266 8.708 0.081 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.725 10.575 -0.377 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.785 9.009 -1.161 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.324 10.002 1.207 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.837 8.922 -0.074 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.046 8.088 2.467 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.084 7.051 1.054 1.00 0.00 H new ATOM 254 N GLY A 20 0.858 10.960 0.962 1.00 0.00 N ATOM 255 CA GLY A 20 1.451 12.082 1.681 1.00 0.00 C ATOM 256 C GLY A 20 2.741 11.711 2.396 1.00 0.00 C ATOM 257 O GLY A 20 3.640 12.546 2.530 1.00 0.00 O ATOM 0 H GLY A 20 1.204 10.837 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.650 12.892 0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.734 12.460 2.409 1.00 0.00 H new ATOM 261 N LEU A 21 2.824 10.452 2.853 1.00 0.00 N ATOM 262 CA LEU A 21 4.001 9.946 3.565 1.00 0.00 C ATOM 263 C LEU A 21 5.078 9.473 2.579 1.00 0.00 C ATOM 264 O LEU A 21 6.195 9.998 2.579 1.00 0.00 O ATOM 265 CB LEU A 21 3.603 8.794 4.510 1.00 0.00 C ATOM 266 CG LEU A 21 2.396 9.048 5.433 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.904 7.739 6.025 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.746 10.030 6.548 1.00 0.00 C ATOM 0 H LEU A 21 2.081 9.763 2.739 1.00 0.00 H new ATOM 0 HA LEU A 21 4.414 10.762 4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.390 7.914 3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.464 8.551 5.133 1.00 0.00 H new ATOM 0 HG LEU A 21 1.602 9.490 4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.051 7.932 6.675 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.603 7.067 5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.704 7.278 6.604 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.873 10.188 7.181 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.561 9.624 7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.054 10.980 6.112 1.00 0.00 H new ATOM 280 N GLY A 22 4.728 8.479 1.749 1.00 0.00 N ATOM 281 CA GLY A 22 5.658 7.952 0.762 1.00 0.00 C ATOM 282 C GLY A 22 5.723 6.435 0.749 1.00 0.00 C ATOM 283 O GLY A 22 6.795 5.868 0.533 1.00 0.00 O ATOM 0 H GLY A 22 3.811 8.032 1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.366 8.305 -0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.653 8.350 0.961 1.00 0.00 H new ATOM 287 N LEU A 23 4.577 5.777 0.971 1.00 0.00 N ATOM 288 CA LEU A 23 4.510 4.310 0.978 1.00 0.00 C ATOM 289 C LEU A 23 4.201 3.759 -0.415 1.00 0.00 C ATOM 290 O LEU A 23 3.613 4.451 -1.252 1.00 0.00 O ATOM 291 CB LEU A 23 3.431 3.810 1.969 1.00 0.00 C ATOM 292 CG LEU A 23 3.787 3.760 3.478 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.917 2.780 3.766 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.129 5.138 4.025 1.00 0.00 C ATOM 0 H LEU A 23 3.684 6.238 1.148 1.00 0.00 H new ATOM 0 HA LEU A 23 5.488 3.948 1.294 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.554 4.447 1.855 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 2.894 3.403 3.992 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.133 2.778 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.619 1.779 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.809 3.081 3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.372 5.059 5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.986 5.541 3.485 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.274 5.802 3.898 1.00 0.00 H new ATOM 306 N THR A 24 4.605 2.506 -0.639 1.00 0.00 N ATOM 307 CA THR A 24 4.382 1.815 -1.911 1.00 0.00 C ATOM 308 C THR A 24 4.063 0.335 -1.665 1.00 0.00 C ATOM 309 O THR A 24 4.799 -0.346 -0.948 1.00 0.00 O ATOM 310 CB THR A 24 5.605 1.956 -2.873 1.00 0.00 C ATOM 311 OG1 THR A 24 5.360 1.253 -4.099 1.00 0.00 O ATOM 312 CG2 THR A 24 6.908 1.445 -2.245 1.00 0.00 C ATOM 0 H THR A 24 5.095 1.943 0.056 1.00 0.00 H new ATOM 0 HA THR A 24 3.528 2.288 -2.396 1.00 0.00 H new ATOM 0 HB THR A 24 5.726 3.021 -3.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.133 1.351 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.726 1.566 -2.955 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.124 2.015 -1.342 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.801 0.390 -1.992 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 2.556 -1.548 -2.115 1.00 0.00 C ATOM 322 C CYS A 25 3.282 -2.442 -3.122 1.00 0.00 C ATOM 323 O CYS A 25 3.216 -2.206 -4.334 1.00 0.00 O ATOM 324 CB CYS A 25 1.042 -1.677 -2.281 1.00 0.00 C ATOM 325 SG CYS A 25 0.169 -2.168 -0.759 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 2.825 -1.877 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.642 -0.723 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.833 -2.410 -3.060 1.00 0.00 H new ATOM 330 N ILE A 26 3.974 -3.461 -2.603 1.00 0.00 N ATOM 331 CA ILE A 26 4.742 -4.386 -3.439 1.00 0.00 C ATOM 332 C ILE A 26 4.288 -5.842 -3.217 1.00 0.00 C ATOM 333 O ILE A 26 4.370 -6.346 -2.093 1.00 0.00 O ATOM 334 CB ILE A 26 6.277 -4.253 -3.165 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.745 -2.770 -3.254 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.100 -5.145 -4.105 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.565 -2.090 -4.612 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.666 -1.605 1.00 0.00 H new ATOM 0 HA ILE A 26 4.553 -4.120 -4.479 1.00 0.00 H new ATOM 0 HB ILE A 26 6.451 -4.598 -2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.201 -2.193 -2.506 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.800 -2.726 -2.985 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.161 -5.025 -3.884 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.815 -6.187 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.910 -4.857 -5.139 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.925 -1.063 -4.555 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.133 -2.632 -5.368 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.509 -2.090 -4.882 1.00 0.00 H new ATOM 349 N PRO A 27 3.805 -6.543 -4.293 1.00 0.00 N ATOM 350 CA PRO A 27 3.689 -5.988 -5.667 1.00 0.00 C ATOM 351 C PRO A 27 2.540 -4.977 -5.815 1.00 0.00 C ATOM 352 O PRO A 27 2.630 -4.037 -6.609 1.00 0.00 O ATOM 353 CB PRO A 27 3.431 -7.227 -6.521 1.00 0.00 C ATOM 354 CG PRO A 27 2.781 -8.210 -5.608 1.00 0.00 C ATOM 355 CD PRO A 27 3.357 -7.956 -4.240 1.00 0.00 C ATOM 0 HA PRO A 27 4.579 -5.428 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.787 -6.993 -7.368 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.361 -7.624 -6.928 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.699 -8.082 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.980 -9.232 -5.931 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.612 -8.109 -3.459 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.187 -8.630 -4.025 1.00 0.00 H new ATOM 363 N GLY A 28 1.471 -5.196 -5.040 1.00 0.00 N ATOM 364 CA GLY A 28 0.315 -4.311 -5.068 1.00 0.00 C ATOM 365 C GLY A 28 -0.846 -4.843 -5.887 1.00 0.00 C ATOM 366 O GLY A 28 -1.988 -4.460 -5.637 1.00 0.00 O ATOM 0 H GLY A 28 1.389 -5.978 -4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.023 -4.138 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.619 -3.345 -5.471 1.00 0.00 H new ATOM 370 N ASN A 29 -0.559 -5.716 -6.861 1.00 0.00 N ATOM 371 CA ASN A 29 -1.600 -6.298 -7.719 1.00 0.00 C ATOM 372 C ASN A 29 -1.736 -7.814 -7.474 1.00 0.00 C ATOM 373 O ASN A 29 -0.806 -8.567 -7.792 1.00 0.00 O ATOM 374 CB ASN A 29 -1.287 -6.033 -9.200 1.00 0.00 C ATOM 375 CG ASN A 29 -1.420 -4.571 -9.579 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.459 -3.806 -9.495 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.616 -4.175 -9.999 1.00 0.00 N ATOM 0 H ASN A 29 0.386 -6.035 -7.075 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.547 -5.821 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.273 -6.369 -9.417 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.959 -6.626 -9.820 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.766 -3.203 -10.268 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.385 -4.843 -10.053 1.00 0.00 H new ATOM 384 N PRO A 30 -2.882 -8.305 -6.888 1.00 0.00 N ATOM 385 CA PRO A 30 -4.041 -7.477 -6.451 1.00 0.00 C ATOM 386 C PRO A 30 -3.734 -6.599 -5.229 1.00 0.00 C ATOM 387 O PRO A 30 -4.371 -5.561 -5.028 1.00 0.00 O ATOM 388 CB PRO A 30 -5.111 -8.519 -6.102 1.00 0.00 C ATOM 389 CG PRO A 30 -4.360 -9.763 -5.772 1.00 0.00 C ATOM 390 CD PRO A 30 -3.126 -9.746 -6.632 1.00 0.00 C ATOM 0 HA PRO A 30 -4.339 -6.772 -7.227 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.718 -8.191 -5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.790 -8.680 -6.939 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.098 -9.791 -4.714 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.964 -10.648 -5.974 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.280 -10.209 -6.124 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.280 -10.295 -7.561 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 -6.609 -2.890 1.00 0.00 C ATOM 401 O ASP A 31 -0.365 -7.699 -3.194 1.00 0.00 O ATOM 402 CB ASP A 31 -3.223 -6.617 -2.006 1.00 0.00 C ATOM 403 CG ASP A 31 -3.404 -8.109 -1.742 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.355 -8.699 -2.296 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.593 -8.680 -0.983 1.00 0.00 O ATOM 0 H ASP A 31 -2.236 -7.899 -4.585 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.418 -5.238 -3.442 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.150 -1.119 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.202 -6.164 -2.164 1.00 0.00 H new ATOM 410 N GLY A 32 -0.190 -5.639 -2.266 1.00 0.00 N ATOM 411 CA GLY A 32 1.206 -5.801 -1.889 1.00 0.00 C ATOM 412 C GLY A 32 1.511 -5.212 -0.525 1.00 0.00 C ATOM 413 O GLY A 32 0.594 -4.862 0.222 1.00 0.00 O ATOM 0 H GLY A 32 -0.594 -4.737 -2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.458 -6.861 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.839 -5.324 -2.637 1.00 0.00 H new ATOM 417 N THR A 33 2.803 -5.100 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.244 -4.552 1.074 1.00 0.00 C ATOM 419 C THR A 33 3.640 -3.091 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.359 -2.713 0.019 1.00 0.00 O ATOM 421 CB THR A 33 4.426 -5.345 1.663 1.00 0.00 C ATOM 422 OG1 THR A 33 5.224 -5.915 0.615 1.00 0.00 O ATOM 423 CG2 THR A 33 3.928 -6.444 2.588 1.00 0.00 C ATOM 0 H THR A 33 3.564 -5.384 -0.823 1.00 0.00 H new ATOM 0 HA THR A 33 2.394 -4.636 1.751 1.00 0.00 H new ATOM 0 HB THR A 33 5.041 -4.654 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.872 -6.541 1.001 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.779 -6.992 2.993 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.359 -6.001 3.405 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.289 -7.128 2.029 1.00 0.00 H new ATOM 431 N CYS A 34 3.167 -2.282 1.901 1.00 0.00 N ATOM 432 CA CYS A 34 3.445 -0.846 1.928 1.00 0.00 C ATOM 433 C CYS A 34 4.832 -0.559 2.510 1.00 0.00 C ATOM 434 O CYS A 34 5.070 -0.714 3.714 1.00 0.00 O ATOM 435 CB CYS A 34 2.363 -0.115 2.729 1.00 0.00 C ATOM 436 SG CYS A 34 0.737 -0.048 1.904 1.00 0.00 S ATOM 0 H CYS A 34 2.583 -2.605 2.673 1.00 0.00 H new ATOM 0 HA CYS A 34 3.434 -0.478 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.248 -0.607 3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.699 0.903 2.928 1.00 0.00 H new ATOM 441 N TYR A 35 5.742 -0.162 1.620 1.00 0.00 N ATOM 442 CA TYR A 35 7.119 0.164 1.988 1.00 0.00 C ATOM 443 C TYR A 35 7.387 1.650 1.804 1.00 0.00 C ATOM 444 O TYR A 35 6.828 2.280 0.904 1.00 0.00 O ATOM 445 CB TYR A 35 8.109 -0.649 1.148 1.00 0.00 C ATOM 446 CG TYR A 35 8.248 -2.089 1.590 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.948 -2.413 2.748 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.679 -3.123 0.856 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.076 -3.721 3.161 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.803 -4.437 1.265 1.00 0.00 C ATOM 451 CZ TYR A 35 8.502 -4.731 2.418 1.00 0.00 C ATOM 452 OH TYR A 35 8.628 -6.038 2.827 1.00 0.00 O ATOM 0 H TYR A 35 5.545 -0.058 0.625 1.00 0.00 H new ATOM 0 HA TYR A 35 7.255 -0.091 3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.790 -0.628 0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.087 -0.170 1.191 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.399 -1.625 3.333 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.132 -2.896 -0.047 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.623 -3.954 4.062 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.355 -5.230 0.685 1.00 0.00 H new ATOM 0 HH TYR A 35 8.165 -6.625 2.193 1.00 0.00 H new ATOM 462 N TYR A 36 8.253 2.201 2.660 1.00 0.00 N ATOM 463 CA TYR A 36 8.603 3.625 2.605 1.00 0.00 C ATOM 464 C TYR A 36 9.611 3.907 1.492 1.00 0.00 C ATOM 465 O TYR A 36 10.644 3.237 1.394 1.00 0.00 O ATOM 466 CB TYR A 36 9.164 4.101 3.948 1.00 0.00 C ATOM 467 CG TYR A 36 8.175 4.896 4.780 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.834 6.201 4.436 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.586 4.343 5.910 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.937 6.928 5.195 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.689 5.066 6.674 1.00 0.00 C ATOM 472 CZ TYR A 36 6.368 6.356 6.313 1.00 0.00 C ATOM 473 OH TYR A 36 5.475 7.079 7.071 1.00 0.00 O ATOM 0 H TYR A 36 8.725 1.682 3.400 1.00 0.00 H new ATOM 0 HA TYR A 36 7.688 4.177 2.389 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.492 3.234 4.521 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.046 4.715 3.765 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.278 6.653 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.833 3.331 6.196 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.683 7.939 4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.242 4.621 7.551 1.00 0.00 H new ATOM 0 HH TYR A 36 5.165 6.532 7.823 1.00 0.00 H new ATOM 483 N LEU A 37 9.292 4.905 0.661 1.00 0.00 N ATOM 484 CA LEU A 37 10.143 5.299 -0.464 1.00 0.00 C ATOM 485 C LEU A 37 11.270 6.235 -0.015 1.00 0.00 C ATOM 486 O LEU A 37 12.449 5.860 -0.184 1.00 0.00 O ATOM 487 CB LEU A 37 9.304 5.971 -1.563 1.00 0.00 C ATOM 488 CG LEU A 37 8.300 5.062 -2.284 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.119 5.877 -2.789 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.966 4.327 -3.441 1.00 0.00 C ATOM 491 OXT LEU A 37 10.962 7.328 0.512 1.00 0.00 O ATOM 0 H LEU A 37 8.440 5.459 0.750 1.00 0.00 H new ATOM 0 HA LEU A 37 10.598 4.394 -0.866 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.758 6.804 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.982 6.393 -2.305 1.00 0.00 H new ATOM 0 HG LEU A 37 7.939 4.321 -1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.415 5.220 -3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.622 6.358 -1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.473 6.638 -3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.234 3.689 -3.936 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.358 5.051 -4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.783 3.714 -3.061 1.00 0.00 H new TER 503 LEU A 37