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= -3.65! C(o=-3.7!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 36:sc= 0.875 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.339 X(o=-0.34,f=-0.079) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.269 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 -10.751 6.790 3.106 1.00 0.00 N HETATM 2 CA PCA A 1 -10.562 5.364 2.842 1.00 0.00 C HETATM 3 CB PCA A 1 -11.907 5.008 2.171 1.00 0.00 C HETATM 4 CG PCA A 1 -12.769 6.177 2.077 1.00 0.00 C HETATM 5 CD PCA A 1 -11.944 7.302 2.709 1.00 0.00 C HETATM 6 OE PCA A 1 -12.323 8.467 2.827 1.00 0.00 O HETATM 7 C PCA A 1 -9.391 5.105 1.899 1.00 0.00 C HETATM 8 O PCA A 1 -9.196 5.836 0.923 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.557 6.920 3.751 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.325 4.778 3.730 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.725 4.605 1.175 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.408 4.228 2.744 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.023 6.403 1.041 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.708 6.024 2.609 1.00 0.00 H new ATOM 15 N GLY A 2 -8.621 4.057 2.205 1.00 0.00 N ATOM 16 CA GLY A 2 -7.470 3.694 1.392 1.00 0.00 C ATOM 17 C GLY A 2 -6.163 4.178 1.985 1.00 0.00 C ATOM 18 O GLY A 2 -5.409 4.903 1.329 1.00 0.00 O ATOM 0 H GLY A 2 -8.778 3.450 3.009 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.435 2.610 1.281 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.589 4.113 0.393 1.00 0.00 H new ATOM 22 N CYS A 3 -5.902 3.773 3.233 1.00 0.00 N ATOM 23 CA CYS A 3 -4.680 4.155 3.940 1.00 0.00 C ATOM 24 C CYS A 3 -4.085 2.950 4.667 1.00 0.00 C ATOM 25 O CYS A 3 -4.688 2.414 5.604 1.00 0.00 O ATOM 26 CB CYS A 3 -4.969 5.286 4.940 1.00 0.00 C ATOM 27 SG CYS A 3 -3.573 6.425 5.220 1.00 0.00 S ATOM 0 H CYS A 3 -6.527 3.177 3.775 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.957 4.513 3.207 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.824 5.860 4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.258 4.845 5.894 1.00 0.00 H new ATOM 32 N ALA A 4 -2.903 2.522 4.213 1.00 0.00 N ATOM 33 CA ALA A 4 -2.204 1.389 4.814 1.00 0.00 C ATOM 34 C ALA A 4 -0.845 1.820 5.363 1.00 0.00 C ATOM 35 O ALA A 4 -0.198 2.710 4.803 1.00 0.00 O ATOM 36 CB ALA A 4 -2.034 0.270 3.797 1.00 0.00 C ATOM 0 H ALA A 4 -2.411 2.947 3.427 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.806 1.018 5.644 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.511 -0.567 4.261 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.014 -0.060 3.452 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.455 0.634 2.949 1.00 0.00 H new ATOM 42 N PHE A 5 -0.424 1.183 6.461 1.00 0.00 N ATOM 43 CA PHE A 5 0.860 1.488 7.105 1.00 0.00 C ATOM 44 C PHE A 5 1.975 0.580 6.566 1.00 0.00 C ATOM 45 O PHE A 5 1.706 -0.345 5.793 1.00 0.00 O ATOM 46 CB PHE A 5 0.731 1.339 8.628 1.00 0.00 C ATOM 47 CG PHE A 5 -0.071 2.434 9.277 1.00 0.00 C ATOM 48 CD1 PHE A 5 -1.443 2.309 9.432 1.00 0.00 C ATOM 49 CD2 PHE A 5 0.549 3.588 9.733 1.00 0.00 C ATOM 50 CE1 PHE A 5 -2.181 3.314 10.029 1.00 0.00 C ATOM 51 CE2 PHE A 5 -0.185 4.596 10.329 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.552 4.458 10.478 1.00 0.00 C ATOM 0 H PHE A 5 -0.957 0.448 6.925 1.00 0.00 H new ATOM 0 HA PHE A 5 1.127 2.519 6.872 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.266 0.379 8.852 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.728 1.321 9.068 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.941 1.417 9.082 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.617 3.700 9.621 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.249 3.204 10.144 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.309 5.491 10.678 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.127 5.244 10.945 1.00 0.00 H new ATOM 62 N GLU A 6 3.229 0.850 6.983 1.00 0.00 N ATOM 63 CA GLU A 6 4.395 0.063 6.546 1.00 0.00 C ATOM 64 C GLU A 6 4.313 -1.378 7.056 1.00 0.00 C ATOM 65 O GLU A 6 3.950 -1.620 8.211 1.00 0.00 O ATOM 66 CB GLU A 6 5.697 0.721 7.024 1.00 0.00 C ATOM 67 CG GLU A 6 6.946 0.262 6.275 1.00 0.00 C ATOM 68 CD GLU A 6 8.229 0.762 6.911 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.575 0.279 8.010 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.891 1.632 6.308 1.00 0.00 O ATOM 0 H GLU A 6 3.458 1.610 7.624 1.00 0.00 H new ATOM 0 HA GLU A 6 4.392 0.038 5.456 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.603 1.802 6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.827 0.512 8.086 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.964 -0.827 6.240 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.896 0.613 5.244 1.00 0.00 H new ATOM 77 N GLY A 7 4.655 -2.316 6.170 1.00 0.00 N ATOM 78 CA GLY A 7 4.616 -3.738 6.504 1.00 0.00 C ATOM 79 C GLY A 7 3.230 -4.353 6.340 1.00 0.00 C ATOM 80 O GLY A 7 3.067 -5.568 6.484 1.00 0.00 O ATOM 0 H GLY A 7 4.961 -2.115 5.218 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.322 -4.274 5.869 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.947 -3.873 7.534 1.00 0.00 H new ATOM 84 N GLU A 8 2.237 -3.502 6.038 1.00 0.00 N ATOM 85 CA GLU A 8 0.853 -3.939 5.851 1.00 0.00 C ATOM 86 C GLU A 8 0.567 -4.220 4.373 1.00 0.00 C ATOM 87 O GLU A 8 1.245 -3.685 3.489 1.00 0.00 O ATOM 88 CB GLU A 8 -0.109 -2.868 6.387 1.00 0.00 C ATOM 89 CG GLU A 8 -1.464 -3.410 6.825 1.00 0.00 C ATOM 90 CD GLU A 8 -2.366 -2.334 7.394 1.00 0.00 C ATOM 91 OE1 GLU A 8 -2.317 -2.106 8.621 1.00 0.00 O ATOM 92 OE2 GLU A 8 -3.124 -1.720 6.615 1.00 0.00 O ATOM 0 H GLU A 8 2.374 -2.498 5.918 1.00 0.00 H new ATOM 0 HA GLU A 8 0.702 -4.864 6.407 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.360 -2.365 7.233 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.264 -2.115 5.614 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.956 -3.878 5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.315 -4.188 7.574 1.00 0.00 H new ATOM 99 N SER A 9 -0.442 -5.061 4.121 1.00 0.00 N ATOM 100 CA SER A 9 -0.830 -5.426 2.760 1.00 0.00 C ATOM 101 C SER A 9 -2.001 -4.572 2.273 1.00 0.00 C ATOM 102 O SER A 9 -3.101 -4.627 2.837 1.00 0.00 O ATOM 103 CB SER A 9 -1.191 -6.913 2.691 1.00 0.00 C ATOM 104 OG SER A 9 -0.092 -7.724 3.069 1.00 0.00 O ATOM 0 H SER A 9 -1.005 -5.502 4.848 1.00 0.00 H new ATOM 0 HA SER A 9 0.020 -5.238 2.104 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.038 -7.115 3.346 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.503 -7.168 1.678 1.00 0.00 H new ATOM 0 HG SER A 9 -0.349 -8.668 3.018 1.00 0.00 H new ATOM 110 N CYS A 10 -1.746 -3.776 1.229 1.00 0.00 N ATOM 111 CA CYS A 10 -2.768 -2.906 0.644 1.00 0.00 C ATOM 112 C CYS A 10 -3.015 -3.272 -0.819 1.00 0.00 C ATOM 113 O CYS A 10 -2.129 -3.811 -1.490 1.00 0.00 O ATOM 114 CB CYS A 10 -2.358 -1.428 0.773 1.00 0.00 C ATOM 115 SG CYS A 10 -1.317 -0.790 -0.584 1.00 0.00 S ATOM 0 H CYS A 10 -0.836 -3.717 0.771 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.698 -3.053 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.261 -0.821 0.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.822 -1.297 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.963 -1.303 1.00 0.00 N ATOM 121 CA ASN A 11 -4.605 -3.243 -2.686 1.00 0.00 C ATOM 122 C ASN A 11 -4.509 -1.974 -3.512 1.00 0.00 C ATOM 123 O ASN A 11 -4.911 -0.906 -3.059 1.00 0.00 O ATOM 124 CB ASN A 11 -6.031 -3.796 -2.758 1.00 0.00 C ATOM 125 CG ASN A 11 -6.256 -4.978 -1.832 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.240 -6.132 -2.260 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.456 -4.689 -0.552 1.00 0.00 N ATOM 0 H ASN A 11 -4.950 -2.514 -0.751 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.924 -3.995 -3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.735 -3.004 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.246 -4.098 -3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.605 -5.439 0.123 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.461 -3.717 -0.243 1.00 0.00 H new ATOM 134 N VAL A 12 -3.990 -2.094 -4.727 1.00 0.00 N ATOM 135 CA VAL A 12 -3.838 -0.929 -5.609 1.00 0.00 C ATOM 136 C VAL A 12 -5.074 -0.755 -6.511 1.00 0.00 C ATOM 137 O VAL A 12 -5.017 -0.078 -7.545 1.00 0.00 O ATOM 138 CB VAL A 12 -2.541 -1.008 -6.473 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.302 -1.060 -5.584 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.567 -2.199 -7.433 1.00 0.00 C ATOM 0 H VAL A 12 -3.668 -2.975 -5.128 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.748 -0.055 -4.964 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.498 -0.102 -7.078 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.409 -1.115 -6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.259 -0.163 -4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.351 -1.940 -4.942 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.646 -2.217 -8.015 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.654 -3.124 -6.863 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.420 -2.106 -8.106 1.00 0.00 H new ATOM 150 N GLU A 13 -6.190 -1.356 -6.087 1.00 0.00 N ATOM 151 CA GLU A 13 -7.433 -1.316 -6.846 1.00 0.00 C ATOM 152 C GLU A 13 -8.514 -0.504 -6.126 1.00 0.00 C ATOM 153 O GLU A 13 -9.374 0.098 -6.775 1.00 0.00 O ATOM 154 CB GLU A 13 -7.940 -2.749 -7.074 1.00 0.00 C ATOM 155 CG GLU A 13 -6.992 -3.655 -7.859 1.00 0.00 C ATOM 156 CD GLU A 13 -7.077 -3.445 -9.360 1.00 0.00 C ATOM 157 OE1 GLU A 13 -7.897 -4.127 -10.010 1.00 0.00 O ATOM 158 OE2 GLU A 13 -6.323 -2.598 -9.886 1.00 0.00 O ATOM 0 H GLU A 13 -6.252 -1.879 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.227 -0.830 -7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.136 -3.207 -6.104 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.892 -2.701 -7.602 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.969 -3.473 -7.530 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.220 -4.696 -7.630 1.00 0.00 H new ATOM 165 N PHE A 14 -8.461 -0.492 -4.781 1.00 0.00 N ATOM 166 CA PHE A 14 -9.461 0.215 -3.960 1.00 0.00 C ATOM 167 C PHE A 14 -8.869 0.744 -2.645 1.00 0.00 C ATOM 168 O PHE A 14 -9.123 1.892 -2.271 1.00 0.00 O ATOM 169 CB PHE A 14 -10.660 -0.717 -3.664 1.00 0.00 C ATOM 170 CG PHE A 14 -10.258 -2.130 -3.331 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.059 -3.059 -4.341 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.043 -2.512 -2.022 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.654 -4.342 -4.046 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.629 -3.792 -1.721 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.436 -4.707 -2.735 1.00 0.00 C ATOM 0 H PHE A 14 -7.736 -0.964 -4.240 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.799 1.078 -4.534 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.233 -0.306 -2.833 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.321 -0.731 -4.530 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.223 -2.774 -5.370 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.201 -1.800 -1.225 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.508 -5.060 -4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.456 -4.078 -0.694 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.114 -5.711 -2.501 1.00 0.00 H new ATOM 185 N TYR A 15 -8.083 -0.098 -1.953 1.00 0.00 N ATOM 186 CA TYR A 15 -7.465 0.281 -0.674 1.00 0.00 C ATOM 187 C TYR A 15 -5.921 0.316 -0.782 1.00 0.00 C ATOM 188 O TYR A 15 -5.239 -0.591 -0.287 1.00 0.00 O ATOM 189 CB TYR A 15 -7.907 -0.687 0.437 1.00 0.00 C ATOM 190 CG TYR A 15 -7.748 -0.140 1.847 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.525 -0.202 2.515 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.823 0.438 2.509 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.386 0.296 3.797 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.691 0.937 3.791 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.471 0.863 4.430 1.00 0.00 C ATOM 196 OH TYR A 15 -7.336 1.358 5.707 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 -1.045 -2.259 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.802 1.286 -0.421 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.953 -0.950 0.278 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.330 -1.608 0.350 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.673 -0.646 2.023 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.780 0.499 2.013 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.432 0.241 4.300 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.539 1.383 4.290 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.448 1.759 5.810 1.00 0.00 H new ATOM 206 N PRO A 16 -5.340 1.358 -1.451 1.00 0.00 N ATOM 207 CA PRO A 16 -3.873 1.493 -1.604 1.00 0.00 C ATOM 208 C PRO A 16 -3.171 1.898 -0.294 1.00 0.00 C ATOM 209 O PRO A 16 -3.805 1.929 0.766 1.00 0.00 O ATOM 210 CB PRO A 16 -3.743 2.596 -2.668 1.00 0.00 C ATOM 211 CG PRO A 16 -4.978 3.418 -2.535 1.00 0.00 C ATOM 212 CD PRO A 16 -6.063 2.462 -2.129 1.00 0.00 C ATOM 0 HA PRO A 16 -3.397 0.553 -1.881 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.850 3.199 -2.503 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.660 2.170 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.848 4.202 -1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.223 3.911 -3.476 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.782 2.936 -1.461 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.620 2.101 -2.994 1.00 0.00 H new ATOM 220 N CYS A 17 -1.863 2.204 -0.378 1.00 0.00 N ATOM 221 CA CYS A 17 -1.076 2.615 0.790 1.00 0.00 C ATOM 222 C CYS A 17 -1.490 4.021 1.273 1.00 0.00 C ATOM 223 O CYS A 17 -2.408 4.626 0.708 1.00 0.00 O ATOM 224 CB CYS A 17 0.421 2.593 0.452 1.00 0.00 C ATOM 225 SG CYS A 17 1.123 0.930 0.192 1.00 0.00 S ATOM 0 H CYS A 17 -1.331 2.173 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.272 1.908 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.584 3.186 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.968 3.081 1.259 1.00 0.00 H new ATOM 230 N CYS A 18 -0.811 4.531 2.314 1.00 0.00 N ATOM 231 CA CYS A 18 -1.110 5.854 2.870 1.00 0.00 C ATOM 232 C CYS A 18 -0.397 6.967 2.079 1.00 0.00 C ATOM 233 O CYS A 18 0.837 6.989 2.019 1.00 0.00 O ATOM 234 CB CYS A 18 -0.717 5.916 4.348 1.00 0.00 C ATOM 235 SG CYS A 18 -1.964 5.212 5.474 1.00 0.00 S ATOM 0 H CYS A 18 -0.050 4.043 2.786 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.185 6.016 2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.224 5.384 4.486 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.539 6.956 4.623 1.00 0.00 H new ATOM 240 N PRO A 19 -1.169 7.907 1.452 1.00 0.00 N ATOM 241 CA PRO A 19 -0.594 9.015 0.668 1.00 0.00 C ATOM 242 C PRO A 19 -0.065 10.158 1.540 1.00 0.00 C ATOM 243 O PRO A 19 -0.482 10.310 2.694 1.00 0.00 O ATOM 244 CB PRO A 19 -1.773 9.484 -0.190 1.00 0.00 C ATOM 245 CG PRO A 19 -3.003 9.138 0.584 1.00 0.00 C ATOM 246 CD PRO A 19 -2.656 7.950 1.448 1.00 0.00 C ATOM 0 HA PRO A 19 0.274 8.695 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.718 10.556 -0.378 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.770 8.990 -1.162 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.324 9.981 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.828 8.900 -0.088 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.051 8.065 2.457 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.078 7.030 1.044 1.00 0.00 H new ATOM 254 N GLY A 20 0.852 10.951 0.974 1.00 0.00 N ATOM 255 CA GLY A 20 1.438 12.073 1.698 1.00 0.00 C ATOM 256 C GLY A 20 2.726 11.704 2.417 1.00 0.00 C ATOM 257 O GLY A 20 3.622 12.542 2.557 1.00 0.00 O ATOM 0 H GLY A 20 1.199 10.834 0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.638 12.886 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.716 12.447 2.424 1.00 0.00 H new ATOM 261 N LEU A 21 2.812 10.444 2.870 1.00 0.00 N ATOM 262 CA LEU A 21 3.989 9.939 3.583 1.00 0.00 C ATOM 263 C LEU A 21 5.067 9.466 2.599 1.00 0.00 C ATOM 264 O LEU A 21 6.182 9.998 2.595 1.00 0.00 O ATOM 265 CB LEU A 21 3.589 8.787 4.527 1.00 0.00 C ATOM 266 CG LEU A 21 2.378 9.038 5.446 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.884 7.727 6.034 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.724 10.019 6.564 1.00 0.00 C ATOM 0 H LEU A 21 2.071 9.753 2.752 1.00 0.00 H new ATOM 0 HA LEU A 21 4.402 10.755 4.175 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.379 7.906 3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.448 8.546 5.153 1.00 0.00 H new ATOM 0 HG LEU A 21 1.585 9.480 4.843 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.028 7.918 6.681 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.587 7.056 5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.682 7.265 6.615 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.849 10.175 7.195 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.537 9.613 7.166 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.033 10.970 6.131 1.00 0.00 H new ATOM 280 N GLY A 22 4.721 8.470 1.771 1.00 0.00 N ATOM 281 CA GLY A 22 5.654 7.944 0.785 1.00 0.00 C ATOM 282 C GLY A 22 5.719 6.427 0.768 1.00 0.00 C ATOM 283 O GLY A 22 6.791 5.861 0.548 1.00 0.00 O ATOM 0 H GLY A 22 3.806 8.020 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.365 8.299 -0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.649 8.341 0.988 1.00 0.00 H new ATOM 287 N LEU A 23 4.573 5.769 0.991 1.00 0.00 N ATOM 288 CA LEU A 23 4.507 4.302 0.995 1.00 0.00 C ATOM 289 C LEU A 23 4.189 3.755 -0.397 1.00 0.00 C ATOM 290 O LEU A 23 3.591 4.446 -1.228 1.00 0.00 O ATOM 291 CB LEU A 23 3.434 3.799 1.990 1.00 0.00 C ATOM 292 CG LEU A 23 3.796 3.751 3.498 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.934 2.777 3.783 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.133 5.131 4.043 1.00 0.00 C ATOM 0 H LEU A 23 3.681 6.229 1.171 1.00 0.00 H new ATOM 0 HA LEU A 23 5.488 3.940 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.554 4.433 1.879 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.143 2.794 1.685 1.00 0.00 H new ATOM 0 HG LEU A 23 2.907 3.389 4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.153 2.776 4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.641 1.774 3.472 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.822 3.083 3.230 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.381 5.054 5.102 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.986 5.539 3.500 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.274 5.791 3.919 1.00 0.00 H new ATOM 306 N THR A 24 4.598 2.505 -0.629 1.00 0.00 N ATOM 307 CA THR A 24 4.370 1.816 -1.900 1.00 0.00 C ATOM 308 C THR A 24 4.051 0.337 -1.655 1.00 0.00 C ATOM 309 O THR A 24 4.786 -0.343 -0.935 1.00 0.00 O ATOM 310 CB THR A 24 5.590 1.958 -2.865 1.00 0.00 C ATOM 311 OG1 THR A 24 5.341 1.259 -4.092 1.00 0.00 O ATOM 312 CG2 THR A 24 6.894 1.442 -2.244 1.00 0.00 C ATOM 0 H THR A 24 5.097 1.942 0.060 1.00 0.00 H new ATOM 0 HA THR A 24 3.515 2.289 -2.382 1.00 0.00 H new ATOM 0 HB THR A 24 5.712 3.024 -3.060 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.113 1.358 -4.687 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.710 1.564 -2.957 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.115 2.008 -1.339 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.785 0.387 -1.994 1.00 0.00 H new ATOM 320 N CYS A 25 2.962 -0.150 -2.262 1.00 0.00 N ATOM 321 CA CYS A 25 2.550 -1.549 -2.112 1.00 0.00 C ATOM 322 C CYS A 25 3.276 -2.440 -3.120 1.00 0.00 C ATOM 323 O CYS A 25 3.211 -2.203 -4.331 1.00 0.00 O ATOM 324 CB CYS A 25 1.036 -1.679 -2.277 1.00 0.00 C ATOM 325 SG CYS A 25 0.164 -2.165 -0.753 1.00 0.00 S ATOM 0 H CYS A 25 2.351 0.405 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 25 2.821 -1.879 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.636 -0.727 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.827 -2.415 -3.053 1.00 0.00 H new ATOM 330 N ILE A 26 3.969 -3.460 -2.603 1.00 0.00 N ATOM 331 CA ILE A 26 4.736 -4.383 -3.442 1.00 0.00 C ATOM 332 C ILE A 26 4.281 -5.839 -3.224 1.00 0.00 C ATOM 333 O ILE A 26 4.362 -6.346 -2.102 1.00 0.00 O ATOM 334 CB ILE A 26 6.271 -4.252 -3.168 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.743 -2.769 -3.249 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.092 -5.141 -4.112 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.563 -2.082 -4.605 1.00 0.00 C ATOM 0 H ILE A 26 4.014 -3.666 -1.605 1.00 0.00 H new ATOM 0 HA ILE A 26 4.547 -4.113 -4.481 1.00 0.00 H new ATOM 0 HB ILE A 26 6.444 -4.601 -2.150 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.201 -2.194 -2.498 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.799 -2.729 -2.981 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.153 -5.023 -3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.806 -6.183 -3.971 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.901 -4.849 -5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.925 -1.056 -4.544 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.129 -2.622 -5.364 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.507 -2.079 -4.874 1.00 0.00 H new ATOM 349 N PRO A 27 3.800 -6.536 -4.301 1.00 0.00 N ATOM 350 CA PRO A 27 3.685 -5.977 -5.673 1.00 0.00 C ATOM 351 C PRO A 27 2.534 -4.969 -5.821 1.00 0.00 C ATOM 352 O PRO A 27 2.621 -4.028 -6.616 1.00 0.00 O ATOM 353 CB PRO A 27 3.431 -7.213 -6.532 1.00 0.00 C ATOM 354 CG PRO A 27 2.777 -8.199 -5.624 1.00 0.00 C ATOM 355 CD PRO A 27 3.349 -7.948 -4.253 1.00 0.00 C ATOM 0 HA PRO A 27 4.575 -5.414 -5.954 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.790 -6.976 -7.381 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.363 -7.609 -6.936 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.695 -8.071 -5.624 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.977 -9.220 -5.949 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.601 -8.101 -3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.177 -8.624 -4.037 1.00 0.00 H new ATOM 363 N GLY A 28 1.467 -5.187 -5.044 1.00 0.00 N ATOM 364 CA GLY A 28 0.310 -4.305 -5.070 1.00 0.00 C ATOM 365 C GLY A 28 -0.850 -4.837 -5.891 1.00 0.00 C ATOM 366 O GLY A 28 -1.993 -4.453 -5.644 1.00 0.00 O ATOM 0 H GLY A 28 1.387 -5.968 -4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.029 -4.136 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.612 -3.337 -5.470 1.00 0.00 H new ATOM 370 N ASN A 29 -0.562 -5.712 -6.863 1.00 0.00 N ATOM 371 CA ASN A 29 -1.601 -6.294 -7.722 1.00 0.00 C ATOM 372 C ASN A 29 -1.737 -7.811 -7.478 1.00 0.00 C ATOM 373 O ASN A 29 -0.807 -8.563 -7.796 1.00 0.00 O ATOM 374 CB ASN A 29 -1.287 -6.029 -9.202 1.00 0.00 C ATOM 375 CG ASN A 29 -1.422 -4.567 -9.581 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.496 -4.113 -9.979 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.331 -3.820 -9.461 1.00 0.00 N ATOM 0 H ASN A 29 0.383 -6.033 -7.074 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.548 -5.817 -7.469 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.272 -6.363 -9.418 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.957 -6.623 -9.823 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.362 -2.829 -9.702 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.538 -4.237 -9.127 1.00 0.00 H new ATOM 384 N PRO A 30 -2.884 -8.302 -6.893 1.00 0.00 N ATOM 385 CA PRO A 30 -4.043 -7.474 -6.454 1.00 0.00 C ATOM 386 C PRO A 30 -3.735 -6.597 -5.232 1.00 0.00 C ATOM 387 O PRO A 30 -4.371 -5.558 -5.031 1.00 0.00 O ATOM 388 CB PRO A 30 -5.113 -8.517 -6.106 1.00 0.00 C ATOM 389 CG PRO A 30 -4.361 -9.760 -5.776 1.00 0.00 C ATOM 390 CD PRO A 30 -3.128 -9.743 -6.638 1.00 0.00 C ATOM 0 HA PRO A 30 -4.342 -6.768 -7.229 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.721 -8.190 -5.262 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.791 -8.679 -6.944 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.097 -9.787 -4.719 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.964 -10.645 -5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.281 -10.207 -6.132 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.284 -10.291 -7.567 1.00 0.00 H new ATOM 398 N ASP A 31 -2.754 -7.033 -4.427 1.00 0.00 N ATOM 399 CA ASP A 31 -2.326 -6.300 -3.225 1.00 0.00 C ATOM 400 C ASP A 31 -0.864 -6.607 -2.895 1.00 0.00 C ATOM 401 O ASP A 31 -0.365 -7.696 -3.202 1.00 0.00 O ATOM 402 CB ASP A 31 -3.225 -6.620 -2.008 1.00 0.00 C ATOM 403 CG ASP A 31 -3.404 -8.112 -1.747 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.354 -8.702 -2.301 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.593 -8.683 -0.988 1.00 0.00 O ATOM 0 H ASP A 31 -2.238 -7.898 -4.589 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.424 -5.237 -3.443 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.797 -6.155 -1.120 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.205 -6.168 -2.164 1.00 0.00 H new ATOM 410 N GLY A 32 -0.194 -5.638 -2.267 1.00 0.00 N ATOM 411 CA GLY A 32 1.203 -5.799 -1.892 1.00 0.00 C ATOM 412 C GLY A 32 1.507 -5.212 -0.528 1.00 0.00 C ATOM 413 O GLY A 32 0.590 -4.862 0.218 1.00 0.00 O ATOM 0 H GLY A 32 -0.599 -4.738 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.457 -6.859 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.835 -5.319 -2.640 1.00 0.00 H new ATOM 417 N THR A 33 2.799 -5.105 -0.206 1.00 0.00 N ATOM 418 CA THR A 33 3.242 -4.560 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.638 -3.100 0.951 1.00 0.00 C ATOM 420 O THR A 33 4.351 -2.717 0.022 1.00 0.00 O ATOM 421 CB THR A 33 4.425 -5.356 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.222 -5.920 0.610 1.00 0.00 O ATOM 423 CG2 THR A 33 3.928 -6.460 2.581 1.00 0.00 C ATOM 0 H THR A 33 3.560 -5.392 -0.822 1.00 0.00 H new ATOM 0 HA THR A 33 2.393 -4.645 1.753 1.00 0.00 H new ATOM 0 HB THR A 33 5.040 -4.667 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.870 -6.547 0.992 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.779 -7.009 2.983 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.359 -6.021 3.401 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.289 -7.142 2.020 1.00 0.00 H new ATOM 431 N CYS A 34 3.170 -2.294 1.912 1.00 0.00 N ATOM 432 CA CYS A 34 3.450 -0.859 1.943 1.00 0.00 C ATOM 433 C CYS A 34 4.841 -0.576 2.517 1.00 0.00 C ATOM 434 O CYS A 34 5.088 -0.746 3.718 1.00 0.00 O ATOM 435 CB CYS A 34 2.375 -0.127 2.752 1.00 0.00 C ATOM 436 SG CYS A 34 0.747 -0.044 1.934 1.00 0.00 S ATOM 0 H CYS A 34 2.590 -2.619 2.685 1.00 0.00 H new ATOM 0 HA CYS A 34 3.432 -0.489 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.260 -0.625 3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.718 0.887 2.956 1.00 0.00 H new ATOM 441 N TYR A 35 5.744 -0.171 1.624 1.00 0.00 N ATOM 442 CA TYR A 35 7.122 0.155 1.984 1.00 0.00 C ATOM 443 C TYR A 35 7.390 1.640 1.801 1.00 0.00 C ATOM 444 O TYR A 35 6.825 2.272 0.905 1.00 0.00 O ATOM 445 CB TYR A 35 8.107 -0.658 1.138 1.00 0.00 C ATOM 446 CG TYR A 35 8.249 -2.099 1.579 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.954 -2.424 2.731 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.676 -3.133 0.847 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.085 -3.732 3.142 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.803 -4.446 1.254 1.00 0.00 C ATOM 451 CZ TYR A 35 8.508 -4.742 2.401 1.00 0.00 C ATOM 452 OH TYR A 35 8.636 -6.050 2.808 1.00 0.00 O ATOM 0 H TYR A 35 5.540 -0.060 0.631 1.00 0.00 H new ATOM 0 HA TYR A 35 7.264 -0.100 3.034 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.781 -0.637 0.098 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.085 -0.179 1.176 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.408 -1.637 3.315 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.124 -2.906 -0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.637 -3.966 4.040 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.352 -5.239 0.676 1.00 0.00 H new ATOM 0 HH TYR A 35 8.170 -6.636 2.176 1.00 0.00 H new ATOM 462 N TYR A 36 8.262 2.191 2.653 1.00 0.00 N ATOM 463 CA TYR A 36 8.611 3.616 2.597 1.00 0.00 C ATOM 464 C TYR A 36 9.613 3.898 1.479 1.00 0.00 C ATOM 465 O TYR A 36 10.642 3.225 1.369 1.00 0.00 O ATOM 466 CB TYR A 36 9.180 4.089 3.938 1.00 0.00 C ATOM 467 CG TYR A 36 8.191 4.869 4.783 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.835 6.174 4.451 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.617 4.303 5.914 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.939 6.887 5.222 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.718 5.011 6.690 1.00 0.00 C ATOM 472 CZ TYR A 36 6.383 6.302 6.341 1.00 0.00 C ATOM 473 OH TYR A 36 5.490 7.010 7.111 1.00 0.00 O ATOM 0 H TYR A 36 8.739 1.672 3.390 1.00 0.00 H new ATOM 0 HA TYR A 36 7.696 4.169 2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.521 3.222 4.503 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.055 4.712 3.751 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.267 6.636 3.576 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.877 3.292 6.192 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.674 7.898 4.950 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.280 4.555 7.566 1.00 0.00 H new ATOM 0 HH TYR A 36 5.192 6.454 7.861 1.00 0.00 H new ATOM 483 N LEU A 37 9.291 4.901 0.655 1.00 0.00 N ATOM 484 CA LEU A 37 10.135 5.297 -0.476 1.00 0.00 C ATOM 485 C LEU A 37 11.265 6.233 -0.031 1.00 0.00 C ATOM 486 O LEU A 37 12.443 5.858 -0.205 1.00 0.00 O ATOM 487 CB LEU A 37 9.290 5.971 -1.568 1.00 0.00 C ATOM 488 CG LEU A 37 8.279 5.064 -2.283 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.095 5.879 -2.778 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.936 4.330 -3.446 1.00 0.00 C ATOM 491 OXT LEU A 37 10.961 7.325 0.497 1.00 0.00 O ATOM 0 H LEU A 37 8.442 5.458 0.753 1.00 0.00 H new ATOM 0 HA LEU A 37 10.586 4.393 -0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.749 6.805 -1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.963 6.392 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 37 7.922 4.323 -1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.387 5.222 -3.283 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.604 6.359 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.444 6.641 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.200 3.694 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.324 5.055 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.755 3.716 -3.072 1.00 0.00 H new TER 503 LEU A 37