USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 1 ALA N :NH3+ -136:sc= 1.24 (180deg=0.232) USER MOD Single : A 4 ASN : amide:sc= 0.495 K(o=0.49,f=-5.2!) USER MOD Single : A 11 SER OG : rot 68:sc= 1.31 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0673) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.719 30.298 17.676 1.00 0.00 N ATOM 2 CA ALA A 1 16.690 30.092 19.135 1.00 0.00 C ATOM 3 C ALA A 1 17.976 29.433 19.620 1.00 0.00 C ATOM 4 O ALA A 1 18.363 28.374 19.127 1.00 0.00 O ATOM 5 CB ALA A 1 15.447 29.306 19.568 1.00 0.00 C ATOM 0 H1 ALA A 1 16.363 31.249 17.453 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.696 30.204 17.331 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.119 29.586 17.213 1.00 0.00 H new ATOM 0 HA ALA A 1 16.626 31.072 19.609 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.459 29.173 20.650 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.551 29.855 19.280 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.446 28.330 19.082 1.00 0.00 H new ATOM 13 N PHE A 2 18.645 30.064 20.590 1.00 0.00 N ATOM 14 CA PHE A 2 19.952 29.632 21.105 1.00 0.00 C ATOM 15 C PHE A 2 19.909 28.244 21.755 1.00 0.00 C ATOM 16 O PHE A 2 18.904 27.859 22.355 1.00 0.00 O ATOM 17 CB PHE A 2 20.480 30.663 22.108 1.00 0.00 C ATOM 18 CG PHE A 2 20.712 32.017 21.477 1.00 0.00 C ATOM 19 CD1 PHE A 2 19.819 33.083 21.714 1.00 0.00 C ATOM 20 CD2 PHE A 2 21.789 32.181 20.589 1.00 0.00 C ATOM 21 CE1 PHE A 2 20.009 34.310 21.058 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.974 33.405 19.929 1.00 0.00 C ATOM 23 CZ PHE A 2 21.087 34.468 20.167 1.00 0.00 C ATOM 0 H PHE A 2 18.289 30.903 21.048 1.00 0.00 H new ATOM 0 HA PHE A 2 20.624 29.560 20.250 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.769 30.765 22.928 1.00 0.00 H new ATOM 0 HB3 PHE A 2 21.414 30.301 22.539 1.00 0.00 H new ATOM 0 HD1 PHE A 2 18.992 32.956 22.397 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.474 31.365 20.415 1.00 0.00 H new ATOM 0 HE1 PHE A 2 19.330 35.130 21.237 1.00 0.00 H new ATOM 0 HE2 PHE A 2 22.796 33.530 19.240 1.00 0.00 H new ATOM 0 HZ PHE A 2 21.233 35.412 19.663 1.00 0.00 H new ATOM 33 N CYS A 3 21.020 27.513 21.675 1.00 0.00 N ATOM 34 CA CYS A 3 21.144 26.171 22.238 1.00 0.00 C ATOM 35 C CYS A 3 20.944 26.164 23.768 1.00 0.00 C ATOM 36 O CYS A 3 21.413 27.080 24.450 1.00 0.00 O ATOM 37 CB CYS A 3 22.519 25.567 21.896 1.00 0.00 C ATOM 38 SG CYS A 3 23.506 26.284 20.549 1.00 0.00 S ATOM 0 H CYS A 3 21.868 27.840 21.212 1.00 0.00 H new ATOM 0 HA CYS A 3 20.356 25.564 21.792 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.126 25.605 22.801 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.363 24.514 21.661 1.00 0.00 H new ATOM 43 N ASN A 4 20.332 25.115 24.327 1.00 0.00 N ATOM 44 CA ASN A 4 20.272 24.895 25.776 1.00 0.00 C ATOM 45 C ASN A 4 21.660 24.529 26.336 1.00 0.00 C ATOM 46 O ASN A 4 22.049 23.360 26.402 1.00 0.00 O ATOM 47 CB ASN A 4 19.229 23.818 26.066 1.00 0.00 C ATOM 48 CG ASN A 4 18.844 23.780 27.533 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.649 23.968 28.436 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.587 23.584 27.814 1.00 0.00 N ATOM 0 H ASN A 4 19.862 24.391 23.784 1.00 0.00 H new ATOM 0 HA ASN A 4 19.972 25.814 26.280 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.340 24.002 25.463 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.620 22.845 25.769 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.275 23.587 28.785 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.915 23.427 27.063 1.00 0.00 H new ATOM 57 N LEU A 5 22.426 25.540 26.744 1.00 0.00 N ATOM 58 CA LEU A 5 23.781 25.370 27.262 1.00 0.00 C ATOM 59 C LEU A 5 23.777 24.643 28.618 1.00 0.00 C ATOM 60 O LEU A 5 24.672 23.836 28.867 1.00 0.00 O ATOM 61 CB LEU A 5 24.476 26.742 27.303 1.00 0.00 C ATOM 62 CG LEU A 5 25.946 26.702 27.762 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.844 25.877 26.833 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.496 28.126 27.799 1.00 0.00 C ATOM 0 H LEU A 5 22.118 26.512 26.723 1.00 0.00 H new ATOM 0 HA LEU A 5 24.356 24.726 26.597 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.431 27.187 26.309 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.918 27.398 27.971 1.00 0.00 H new ATOM 0 HG LEU A 5 25.955 26.232 28.745 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.866 25.888 27.211 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.482 24.849 26.795 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.823 26.306 25.831 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.536 28.106 28.123 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.434 28.566 26.804 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.910 28.724 28.497 1.00 0.00 H new ATOM 76 N ARG A 6 22.740 24.834 29.451 1.00 0.00 N ATOM 77 CA ARG A 6 22.580 24.088 30.717 1.00 0.00 C ATOM 78 C ARG A 6 22.459 22.575 30.488 1.00 0.00 C ATOM 79 O ARG A 6 23.172 21.827 31.165 1.00 0.00 O ATOM 80 CB ARG A 6 21.401 24.629 31.549 1.00 0.00 C ATOM 81 CG ARG A 6 21.660 26.052 32.077 1.00 0.00 C ATOM 82 CD ARG A 6 20.599 26.514 33.089 1.00 0.00 C ATOM 83 NE ARG A 6 19.266 26.637 32.475 1.00 0.00 N ATOM 84 CZ ARG A 6 18.125 26.916 33.074 1.00 0.00 C ATOM 85 NH1 ARG A 6 18.038 27.195 34.345 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.035 26.908 32.364 1.00 0.00 N ATOM 0 H ARG A 6 21.993 25.504 29.270 1.00 0.00 H new ATOM 0 HA ARG A 6 23.491 24.249 31.294 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.499 24.630 30.938 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.216 23.960 32.390 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.643 26.087 32.547 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.683 26.747 31.238 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.553 25.805 33.915 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.894 27.475 33.510 1.00 0.00 H new ATOM 0 HE ARG A 6 19.220 26.489 31.467 1.00 0.00 H new ATOM 0 HH11 ARG A 6 18.878 27.204 34.924 1.00 0.00 H new ATOM 0 HH12 ARG A 6 17.130 27.404 34.760 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.076 26.689 31.369 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.139 27.120 32.803 1.00 0.00 H new ATOM 100 N ARG A 7 21.647 22.125 29.513 1.00 0.00 N ATOM 101 CA ARG A 7 21.591 20.707 29.078 1.00 0.00 C ATOM 102 C ARG A 7 22.880 20.248 28.392 1.00 0.00 C ATOM 103 O ARG A 7 23.313 19.115 28.615 1.00 0.00 O ATOM 104 CB ARG A 7 20.402 20.443 28.138 1.00 0.00 C ATOM 105 CG ARG A 7 19.075 20.229 28.887 1.00 0.00 C ATOM 106 CD ARG A 7 17.922 19.833 27.946 1.00 0.00 C ATOM 107 NE ARG A 7 18.153 18.552 27.239 1.00 0.00 N ATOM 108 CZ ARG A 7 17.699 17.351 27.564 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.105 17.080 28.691 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.839 16.359 26.735 1.00 0.00 N ATOM 0 H ARG A 7 21.008 22.732 29.000 1.00 0.00 H new ATOM 0 HA ARG A 7 21.463 20.129 29.993 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.294 21.284 27.454 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.615 19.563 27.531 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.208 19.452 29.640 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.809 21.144 29.417 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.000 19.760 28.524 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.775 20.624 27.211 1.00 0.00 H new ATOM 0 HE ARG A 7 18.732 18.601 26.400 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.967 17.815 29.384 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.778 16.133 28.880 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.298 16.506 25.836 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.490 15.433 26.984 1.00 0.00 H new ATOM 124 N CYS A 8 23.506 21.103 27.587 1.00 0.00 N ATOM 125 CA CYS A 8 24.747 20.778 26.884 1.00 0.00 C ATOM 126 C CYS A 8 25.903 20.492 27.858 1.00 0.00 C ATOM 127 O CYS A 8 26.544 19.450 27.755 1.00 0.00 O ATOM 128 CB CYS A 8 25.076 21.924 25.928 1.00 0.00 C ATOM 129 SG CYS A 8 26.524 21.678 24.872 1.00 0.00 S ATOM 0 H CYS A 8 23.166 22.047 27.402 1.00 0.00 H new ATOM 0 HA CYS A 8 24.609 19.859 26.314 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.210 22.099 25.290 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.228 22.830 26.515 1.00 0.00 H new ATOM 134 N GLU A 9 26.123 21.344 28.863 1.00 0.00 N ATOM 135 CA GLU A 9 27.191 21.159 29.857 1.00 0.00 C ATOM 136 C GLU A 9 27.003 19.861 30.660 1.00 0.00 C ATOM 137 O GLU A 9 27.919 19.042 30.725 1.00 0.00 O ATOM 138 CB GLU A 9 27.254 22.377 30.794 1.00 0.00 C ATOM 139 CG GLU A 9 27.766 23.662 30.118 1.00 0.00 C ATOM 140 CD GLU A 9 29.292 23.800 30.183 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.012 22.834 29.835 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.775 24.895 30.582 1.00 0.00 O1- ATOM 0 H GLU A 9 25.565 22.185 29.013 1.00 0.00 H new ATOM 0 HA GLU A 9 28.137 21.073 29.323 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.259 22.563 31.198 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.902 22.140 31.638 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.449 23.669 29.075 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.307 24.527 30.597 1.00 0.00 H new ATOM 149 N LEU A 10 25.803 19.597 31.196 1.00 0.00 N ATOM 150 CA LEU A 10 25.531 18.349 31.929 1.00 0.00 C ATOM 151 C LEU A 10 25.536 17.094 31.034 1.00 0.00 C ATOM 152 O LEU A 10 25.637 15.972 31.539 1.00 0.00 O ATOM 153 CB LEU A 10 24.264 18.508 32.786 1.00 0.00 C ATOM 154 CG LEU A 10 22.909 18.594 32.060 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.335 17.239 31.639 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.872 19.246 32.977 1.00 0.00 C ATOM 0 H LEU A 10 25.005 20.229 31.137 1.00 0.00 H new ATOM 0 HA LEU A 10 26.363 18.170 32.610 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.220 17.666 33.477 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.379 19.409 33.388 1.00 0.00 H new ATOM 0 HG LEU A 10 23.104 19.177 31.160 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.380 17.389 31.135 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.030 16.744 30.960 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.185 16.617 32.522 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.915 19.305 32.459 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.759 18.648 33.882 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.202 20.250 33.244 1.00 0.00 H new ATOM 168 N SER A 11 25.445 17.268 29.714 1.00 0.00 N ATOM 169 CA SER A 11 25.679 16.206 28.721 1.00 0.00 C ATOM 170 C SER A 11 27.181 15.958 28.533 1.00 0.00 C ATOM 171 O SER A 11 27.647 14.838 28.750 1.00 0.00 O ATOM 172 CB SER A 11 25.001 16.515 27.378 1.00 0.00 C ATOM 173 OG SER A 11 23.600 16.676 27.554 1.00 0.00 O ATOM 0 H SER A 11 25.203 18.165 29.293 1.00 0.00 H new ATOM 0 HA SER A 11 25.225 15.294 29.108 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.426 17.422 26.949 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.195 15.708 26.672 1.00 0.00 H new ATOM 0 HG SER A 11 23.427 17.489 28.073 1.00 0.00 H new ATOM 179 N CYS A 12 27.970 17.000 28.245 1.00 0.00 N ATOM 180 CA CYS A 12 29.429 16.907 28.108 1.00 0.00 C ATOM 181 C CYS A 12 30.126 16.439 29.399 1.00 0.00 C ATOM 182 O CYS A 12 31.166 15.778 29.339 1.00 0.00 O ATOM 183 CB CYS A 12 29.979 18.261 27.645 1.00 0.00 C ATOM 184 SG CYS A 12 29.276 18.875 26.097 1.00 0.00 S ATOM 0 H CYS A 12 27.609 17.943 28.099 1.00 0.00 H new ATOM 0 HA CYS A 12 29.645 16.144 27.360 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.798 18.998 28.428 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.060 18.178 27.529 1.00 0.00 H new ATOM 189 N ARG A 13 29.517 16.680 30.568 1.00 0.00 N ATOM 190 CA ARG A 13 29.935 16.138 31.871 1.00 0.00 C ATOM 191 C ARG A 13 29.948 14.605 31.921 1.00 0.00 C ATOM 192 O ARG A 13 30.828 14.049 32.573 1.00 0.00 O ATOM 193 CB ARG A 13 29.020 16.733 32.951 1.00 0.00 C ATOM 194 CG ARG A 13 29.507 16.430 34.374 1.00 0.00 C ATOM 195 CD ARG A 13 28.710 17.241 35.399 1.00 0.00 C ATOM 196 NE ARG A 13 27.329 16.756 35.566 1.00 0.00 N ATOM 197 CZ ARG A 13 26.450 17.226 36.426 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.676 18.259 37.175 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.289 16.658 36.532 1.00 0.00 N ATOM 0 H ARG A 13 28.693 17.277 30.636 1.00 0.00 H new ATOM 0 HA ARG A 13 30.971 16.428 32.048 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.959 17.813 32.815 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.012 16.338 32.825 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.400 15.365 34.582 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.568 16.667 34.460 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.221 17.204 36.361 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.688 18.286 35.090 1.00 0.00 H new ATOM 0 HE ARG A 13 27.028 15.990 34.963 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.569 18.748 37.114 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.961 18.583 37.826 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.061 15.851 35.951 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.604 17.018 37.197 1.00 0.00 H new ATOM 213 N SER A 14 29.072 13.912 31.180 1.00 0.00 N ATOM 214 CA SER A 14 29.133 12.443 31.047 1.00 0.00 C ATOM 215 C SER A 14 30.438 11.985 30.381 1.00 0.00 C ATOM 216 O SER A 14 30.971 10.928 30.721 1.00 0.00 O ATOM 217 CB SER A 14 27.921 11.906 30.267 1.00 0.00 C ATOM 218 OG SER A 14 27.936 10.487 30.243 1.00 0.00 O ATOM 0 H SER A 14 28.308 14.344 30.660 1.00 0.00 H new ATOM 0 HA SER A 14 29.108 12.031 32.056 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.999 12.258 30.729 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.936 12.293 29.248 1.00 0.00 H new ATOM 0 HG SER A 14 27.158 10.160 29.745 1.00 0.00 H new ATOM 224 N LEU A 15 30.997 12.793 29.472 1.00 0.00 N ATOM 225 CA LEU A 15 32.316 12.575 28.855 1.00 0.00 C ATOM 226 C LEU A 15 33.469 13.105 29.735 1.00 0.00 C ATOM 227 O LEU A 15 34.596 12.612 29.658 1.00 0.00 O ATOM 228 CB LEU A 15 32.375 13.270 27.480 1.00 0.00 C ATOM 229 CG LEU A 15 31.126 13.196 26.587 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.392 13.948 25.283 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.732 11.758 26.251 1.00 0.00 C ATOM 0 H LEU A 15 30.535 13.638 29.135 1.00 0.00 H new ATOM 0 HA LEU A 15 32.443 11.498 28.744 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.607 14.322 27.646 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.210 12.843 26.924 1.00 0.00 H new ATOM 0 HG LEU A 15 30.304 13.648 27.142 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.508 13.898 24.647 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.621 14.990 25.504 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.237 13.493 24.766 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.844 11.762 25.619 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.551 11.270 25.723 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.519 11.215 27.172 1.00 0.00 H new ATOM 243 N GLY A 16 33.200 14.130 30.549 1.00 0.00 N ATOM 244 CA GLY A 16 34.164 14.834 31.400 1.00 0.00 C ATOM 245 C GLY A 16 34.770 16.088 30.756 1.00 0.00 C ATOM 246 O GLY A 16 35.920 16.423 31.054 1.00 0.00 O ATOM 0 H GLY A 16 32.258 14.510 30.637 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.672 15.118 32.330 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.969 14.148 31.662 1.00 0.00 H new ATOM 250 N LEU A 17 34.043 16.756 29.847 1.00 0.00 N ATOM 251 CA LEU A 17 34.484 17.991 29.182 1.00 0.00 C ATOM 252 C LEU A 17 33.384 19.071 29.086 1.00 0.00 C ATOM 253 O LEU A 17 32.253 18.889 29.542 1.00 0.00 O ATOM 254 CB LEU A 17 35.165 17.670 27.830 1.00 0.00 C ATOM 255 CG LEU A 17 34.526 16.586 26.941 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.711 16.953 25.473 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.205 15.229 27.126 1.00 0.00 C ATOM 0 H LEU A 17 33.117 16.448 29.549 1.00 0.00 H new ATOM 0 HA LEU A 17 35.239 18.450 29.820 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.211 18.593 27.251 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.193 17.371 28.036 1.00 0.00 H new ATOM 0 HG LEU A 17 33.475 16.525 27.225 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.258 16.185 24.846 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.232 17.912 25.275 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.775 17.025 25.247 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.726 14.492 26.482 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.259 15.311 26.862 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.115 14.916 28.166 1.00 0.00 H new ATOM 269 N LEU A 18 33.748 20.233 28.536 1.00 0.00 N ATOM 270 CA LEU A 18 32.920 21.441 28.468 1.00 0.00 C ATOM 271 C LEU A 18 32.212 21.606 27.120 1.00 0.00 C ATOM 272 O LEU A 18 32.746 21.249 26.069 1.00 0.00 O ATOM 273 CB LEU A 18 33.789 22.670 28.778 1.00 0.00 C ATOM 274 CG LEU A 18 34.386 22.627 30.194 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.471 23.686 30.330 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.333 22.867 31.272 1.00 0.00 C ATOM 0 H LEU A 18 34.665 20.363 28.109 1.00 0.00 H new ATOM 0 HA LEU A 18 32.132 21.342 29.214 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.596 22.733 28.049 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.188 23.573 28.668 1.00 0.00 H new ATOM 0 HG LEU A 18 34.800 21.629 30.336 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.890 23.650 31.336 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.259 23.495 29.601 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.042 24.672 30.150 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.803 22.827 32.255 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.880 23.847 31.126 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.563 22.098 31.206 1.00 0.00 H new ATOM 288 N GLY A 19 31.019 22.193 27.177 1.00 0.00 N ATOM 289 CA GLY A 19 30.146 22.447 26.018 1.00 0.00 C ATOM 290 C GLY A 19 30.200 23.891 25.500 1.00 0.00 C ATOM 291 O GLY A 19 30.377 24.810 26.306 1.00 0.00 O ATOM 0 H GLY A 19 30.614 22.518 28.055 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.426 21.771 25.210 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.118 22.208 26.291 1.00 0.00 H new ATOM 295 N LYS A 20 30.037 24.101 24.179 1.00 0.00 N ATOM 296 CA LYS A 20 29.892 25.431 23.533 1.00 0.00 C ATOM 297 C LYS A 20 28.855 25.458 22.406 1.00 0.00 C ATOM 298 O LYS A 20 28.804 24.551 21.569 1.00 0.00 O ATOM 299 CB LYS A 20 31.227 25.979 22.987 1.00 0.00 C ATOM 300 CG LYS A 20 32.223 26.362 24.086 1.00 0.00 C ATOM 301 CD LYS A 20 33.207 25.229 24.405 1.00 0.00 C ATOM 302 CE LYS A 20 33.808 25.336 25.813 1.00 0.00 C ATOM 303 NZ LYS A 20 34.347 26.685 26.105 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.001 23.333 23.509 1.00 0.00 H new ATOM 0 HA LYS A 20 29.540 26.074 24.339 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.682 25.229 22.340 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.026 26.854 22.368 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.780 27.246 23.776 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.677 26.630 24.990 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.695 24.272 24.306 1.00 0.00 H new ATOM 0 HD3 LYS A 20 34.012 25.237 23.671 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.044 25.088 26.549 1.00 0.00 H new ATOM 0 HE3 LYS A 20 34.605 24.600 25.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.888 26.658 26.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.971 26.985 25.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.561 27.360 26.198 1.00 0.00 H new ATOM 317 N CYS A 21 28.056 26.524 22.377 1.00 0.00 N ATOM 318 CA CYS A 21 26.946 26.759 21.450 1.00 0.00 C ATOM 319 C CYS A 21 27.327 27.672 20.267 1.00 0.00 C ATOM 320 O CYS A 21 27.838 28.779 20.471 1.00 0.00 O ATOM 321 CB CYS A 21 25.792 27.367 22.268 1.00 0.00 C ATOM 322 SG CYS A 21 24.349 27.958 21.337 1.00 0.00 S ATOM 0 H CYS A 21 28.172 27.292 23.038 1.00 0.00 H new ATOM 0 HA CYS A 21 26.654 25.812 20.995 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.451 26.618 22.983 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.188 28.202 22.846 1.00 0.00 H new ATOM 327 N ILE A 22 27.045 27.226 19.035 1.00 0.00 N ATOM 328 CA ILE A 22 27.103 28.036 17.806 1.00 0.00 C ATOM 329 C ILE A 22 26.243 27.398 16.699 1.00 0.00 C ATOM 330 O ILE A 22 26.189 26.173 16.560 1.00 0.00 O ATOM 331 CB ILE A 22 28.564 28.275 17.355 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.613 29.289 16.193 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.297 26.974 16.984 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.006 29.894 16.007 1.00 0.00 C ATOM 0 H ILE A 22 26.761 26.262 18.859 1.00 0.00 H new ATOM 0 HA ILE A 22 26.683 29.019 18.019 1.00 0.00 H new ATOM 0 HB ILE A 22 29.095 28.692 18.211 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.308 28.796 15.270 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.895 30.087 16.380 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.316 27.206 16.676 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.321 26.311 17.849 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.773 26.482 16.164 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.988 30.601 15.177 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.302 30.412 16.919 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.722 29.100 15.792 1.00 0.00 H new ATOM 346 N GLY A 23 25.540 28.214 15.910 1.00 0.00 N ATOM 347 CA GLY A 23 24.628 27.742 14.861 1.00 0.00 C ATOM 348 C GLY A 23 23.444 26.929 15.401 1.00 0.00 C ATOM 349 O GLY A 23 23.030 25.954 14.773 1.00 0.00 O ATOM 0 H GLY A 23 25.587 29.230 15.981 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.247 28.601 14.308 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.187 27.130 14.153 1.00 0.00 H new ATOM 353 N GLU A 24 22.935 27.310 16.578 1.00 0.00 N ATOM 354 CA GLU A 24 21.834 26.679 17.328 1.00 0.00 C ATOM 355 C GLU A 24 22.064 25.214 17.761 1.00 0.00 C ATOM 356 O GLU A 24 21.154 24.587 18.309 1.00 0.00 O ATOM 357 CB GLU A 24 20.489 26.861 16.603 1.00 0.00 C ATOM 358 CG GLU A 24 20.262 28.173 15.834 1.00 0.00 C ATOM 359 CD GLU A 24 20.332 29.463 16.659 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.429 29.862 17.119 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.309 30.189 16.696 1.00 0.00 O1- ATOM 0 H GLU A 24 23.305 28.124 17.069 1.00 0.00 H new ATOM 0 HA GLU A 24 21.805 27.222 18.273 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.373 26.036 15.900 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.694 26.764 17.342 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.003 28.235 15.037 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.284 28.125 15.356 1.00 0.00 H new ATOM 368 N GLU A 25 23.278 24.678 17.596 1.00 0.00 N ATOM 369 CA GLU A 25 23.689 23.367 18.116 1.00 0.00 C ATOM 370 C GLU A 25 24.924 23.494 19.025 1.00 0.00 C ATOM 371 O GLU A 25 25.890 24.194 18.703 1.00 0.00 O ATOM 372 CB GLU A 25 23.948 22.368 16.969 1.00 0.00 C ATOM 373 CG GLU A 25 22.755 22.078 16.033 1.00 0.00 C ATOM 374 CD GLU A 25 21.643 21.210 16.644 1.00 0.00 C ATOM 375 OE1 GLU A 25 21.462 21.183 17.883 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.901 20.548 15.876 1.00 0.00 O1- ATOM 0 H GLU A 25 24.021 25.154 17.085 1.00 0.00 H new ATOM 0 HA GLU A 25 22.868 22.978 18.718 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.773 22.747 16.365 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.278 21.425 17.405 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.322 23.027 15.717 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.129 21.584 15.136 1.00 0.00 H new ATOM 383 N CYS A 26 24.908 22.811 20.174 1.00 0.00 N ATOM 384 CA CYS A 26 25.990 22.835 21.164 1.00 0.00 C ATOM 385 C CYS A 26 26.767 21.511 21.198 1.00 0.00 C ATOM 386 O CYS A 26 26.161 20.435 21.175 1.00 0.00 O ATOM 387 CB CYS A 26 25.407 23.238 22.524 1.00 0.00 C ATOM 388 SG CYS A 26 26.600 23.442 23.871 1.00 0.00 S ATOM 0 H CYS A 26 24.127 22.214 20.447 1.00 0.00 H new ATOM 0 HA CYS A 26 26.732 23.582 20.880 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.864 24.175 22.401 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.678 22.484 22.822 1.00 0.00 H new ATOM 393 N GLU A 27 28.101 21.579 21.245 1.00 0.00 N ATOM 394 CA GLU A 27 28.994 20.410 21.184 1.00 0.00 C ATOM 395 C GLU A 27 30.103 20.500 22.237 1.00 0.00 C ATOM 396 O GLU A 27 30.440 21.588 22.715 1.00 0.00 O ATOM 397 CB GLU A 27 29.604 20.237 19.778 1.00 0.00 C ATOM 398 CG GLU A 27 28.560 20.039 18.667 1.00 0.00 C ATOM 399 CD GLU A 27 29.090 19.154 17.530 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.153 19.455 16.931 1.00 0.00 O ATOM 401 OE2 GLU A 27 28.443 18.127 17.222 1.00 0.00 O1- ATOM 0 H GLU A 27 28.603 22.463 21.328 1.00 0.00 H new ATOM 0 HA GLU A 27 28.386 19.532 21.401 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.208 21.114 19.544 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.277 19.380 19.788 1.00 0.00 H new ATOM 0 HG2 GLU A 27 27.662 19.587 19.089 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.270 21.010 18.265 1.00 0.00 H new ATOM 408 N CYS A 28 30.668 19.347 22.599 1.00 0.00 N ATOM 409 CA CYS A 28 31.701 19.231 23.623 1.00 0.00 C ATOM 410 C CYS A 28 33.106 19.358 23.016 1.00 0.00 C ATOM 411 O CYS A 28 33.367 18.817 21.935 1.00 0.00 O ATOM 412 CB CYS A 28 31.530 17.901 24.362 1.00 0.00 C ATOM 413 SG CYS A 28 29.821 17.449 24.761 1.00 0.00 S ATOM 0 H CYS A 28 30.414 18.453 22.179 1.00 0.00 H new ATOM 0 HA CYS A 28 31.591 20.049 24.335 1.00 0.00 H new ATOM 0 HB2 CYS A 28 31.965 17.108 23.754 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.103 17.943 25.288 1.00 0.00 H new ATOM 418 N VAL A 29 34.034 20.015 23.723 1.00 0.00 N ATOM 419 CA VAL A 29 35.446 20.154 23.311 1.00 0.00 C ATOM 420 C VAL A 29 36.439 20.025 24.483 1.00 0.00 C ATOM 421 O VAL A 29 36.149 20.477 25.595 1.00 0.00 O ATOM 422 CB VAL A 29 35.699 21.468 22.541 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.897 21.545 21.233 1.00 0.00 C ATOM 424 CG2 VAL A 29 35.407 22.721 23.374 1.00 0.00 C ATOM 0 H VAL A 29 33.827 20.473 24.611 1.00 0.00 H new ATOM 0 HA VAL A 29 35.630 19.316 22.639 1.00 0.00 H new ATOM 0 HB VAL A 29 36.764 21.448 22.309 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.111 22.488 20.730 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.179 20.716 20.584 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.832 21.486 21.455 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.605 23.610 22.775 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.362 22.717 23.683 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.047 22.728 24.257 1.00 0.00 H new ATOM 434 N PRO A 30 37.647 19.462 24.256 1.00 0.00 N ATOM 435 CA PRO A 30 38.655 19.223 25.299 1.00 0.00 C ATOM 436 C PRO A 30 39.464 20.470 25.710 1.00 0.00 C ATOM 437 O PRO A 30 40.338 20.380 26.580 1.00 0.00 O ATOM 438 CB PRO A 30 39.571 18.146 24.715 1.00 0.00 C ATOM 439 CG PRO A 30 39.531 18.415 23.217 1.00 0.00 C ATOM 440 CD PRO A 30 38.095 18.873 22.996 1.00 0.00 C ATOM 0 HA PRO A 30 38.164 18.923 26.225 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.584 18.224 25.109 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.213 17.144 24.952 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.250 19.180 22.924 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.764 17.521 22.639 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.041 19.601 22.187 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.460 18.034 22.713 1.00 0.00 H new ATOM 448 N TYR A 31 39.223 21.621 25.078 1.00 0.00 N ATOM 449 CA TYR A 31 39.996 22.872 25.182 1.00 0.00 C ATOM 450 C TYR A 31 39.901 23.569 26.553 1.00 0.00 C ATOM 451 O TYR A 31 40.917 24.143 27.008 1.00 0.00 O ATOM 452 CB TYR A 31 39.591 23.813 24.024 1.00 0.00 C ATOM 453 CG TYR A 31 39.426 23.174 22.645 1.00 0.00 C ATOM 454 CD1 TYR A 31 40.246 22.104 22.226 1.00 0.00 C ATOM 455 CD2 TYR A 31 38.419 23.643 21.779 1.00 0.00 C ATOM 456 CE1 TYR A 31 40.014 21.470 20.990 1.00 0.00 C ATOM 457 CE2 TYR A 31 38.192 23.019 20.534 1.00 0.00 C ATOM 458 CZ TYR A 31 38.974 21.913 20.147 1.00 0.00 C ATOM 459 OH TYR A 31 38.740 21.268 18.971 1.00 0.00 O ATOM 460 OXT TYR A 31 38.845 23.501 27.223 1.00 0.00 O1- ATOM 0 H TYR A 31 38.434 21.716 24.438 1.00 0.00 H new ATOM 0 HA TYR A 31 41.050 22.608 25.095 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.650 24.295 24.290 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.341 24.600 23.947 1.00 0.00 H new ATOM 0 HD1 TYR A 31 41.056 21.770 22.857 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.814 24.489 22.071 1.00 0.00 H new ATOM 0 HE1 TYR A 31 40.636 20.641 20.686 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.419 23.389 19.878 1.00 0.00 H new ATOM 0 HH TYR A 31 37.990 21.695 18.507 1.00 0.00 H new TER 470 TYR A 31