USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 GLY N :NH3+ -175:sc= 0.963 (180deg=0.947) USER MOD Single : A 2 SER OG : rot 180:sc= 0.024 USER MOD Single : A 6 ASN : amide:sc= 0.316 K(o=0.32,f=-4.4!) USER MOD Single : A 13 SER OG : rot 85:sc= 0.0337 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 34.373 18.883 27.650 1.00 0.00 N ATOM 2 CA GLY A 1 33.488 19.187 28.784 1.00 0.00 C ATOM 3 C GLY A 1 32.498 18.076 29.052 1.00 0.00 C ATOM 4 O GLY A 1 32.506 17.057 28.364 1.00 0.00 O ATOM 0 H1 GLY A 1 35.088 19.632 27.557 1.00 0.00 H new ATOM 0 H2 GLY A 1 34.846 17.971 27.814 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.812 18.830 26.776 1.00 0.00 H new ATOM 0 HA2 GLY A 1 34.090 19.358 29.677 1.00 0.00 H new ATOM 0 HA3 GLY A 1 32.947 20.112 28.583 1.00 0.00 H new ATOM 10 N SER A 2 31.653 18.243 30.069 1.00 0.00 N ATOM 11 CA SER A 2 30.621 17.263 30.447 1.00 0.00 C ATOM 12 C SER A 2 29.371 17.929 31.045 1.00 0.00 C ATOM 13 O SER A 2 29.321 19.151 31.220 1.00 0.00 O ATOM 14 CB SER A 2 31.228 16.240 31.421 1.00 0.00 C ATOM 15 OG SER A 2 30.437 15.067 31.469 1.00 0.00 O ATOM 0 H SER A 2 31.662 19.071 30.664 1.00 0.00 H new ATOM 0 HA SER A 2 30.288 16.752 29.544 1.00 0.00 H new ATOM 0 HB2 SER A 2 32.242 15.989 31.108 1.00 0.00 H new ATOM 0 HB3 SER A 2 31.301 16.677 32.417 1.00 0.00 H new ATOM 0 HG SER A 2 30.839 14.427 32.092 1.00 0.00 H new ATOM 21 N ALA A 3 28.360 17.116 31.354 1.00 0.00 N ATOM 22 CA ALA A 3 27.086 17.463 31.987 1.00 0.00 C ATOM 23 C ALA A 3 26.313 18.630 31.328 1.00 0.00 C ATOM 24 O ALA A 3 25.749 19.478 32.031 1.00 0.00 O ATOM 25 CB ALA A 3 27.312 17.616 33.498 1.00 0.00 C ATOM 0 H ALA A 3 28.415 16.118 31.152 1.00 0.00 H new ATOM 0 HA ALA A 3 26.394 16.638 31.819 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.370 17.875 33.982 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.685 16.677 33.907 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.042 18.405 33.679 1.00 0.00 H new ATOM 31 N PHE A 4 26.306 18.704 29.991 1.00 0.00 N ATOM 32 CA PHE A 4 25.664 19.780 29.215 1.00 0.00 C ATOM 33 C PHE A 4 24.932 19.271 27.950 1.00 0.00 C ATOM 34 O PHE A 4 24.897 19.943 26.917 1.00 0.00 O ATOM 35 CB PHE A 4 26.703 20.889 28.939 1.00 0.00 C ATOM 36 CG PHE A 4 26.153 22.296 29.090 1.00 0.00 C ATOM 37 CD1 PHE A 4 25.983 22.841 30.377 1.00 0.00 C ATOM 38 CD2 PHE A 4 25.822 23.070 27.961 1.00 0.00 C ATOM 39 CE1 PHE A 4 25.492 24.149 30.537 1.00 0.00 C ATOM 40 CE2 PHE A 4 25.334 24.378 28.126 1.00 0.00 C ATOM 41 CZ PHE A 4 25.169 24.921 29.411 1.00 0.00 C ATOM 0 H PHE A 4 26.756 18.003 29.403 1.00 0.00 H new ATOM 0 HA PHE A 4 24.859 20.212 29.810 1.00 0.00 H new ATOM 0 HB2 PHE A 4 27.545 20.763 29.620 1.00 0.00 H new ATOM 0 HB3 PHE A 4 27.091 20.767 27.928 1.00 0.00 H new ATOM 0 HD1 PHE A 4 26.231 22.251 31.247 1.00 0.00 H new ATOM 0 HD2 PHE A 4 25.943 22.659 26.970 1.00 0.00 H new ATOM 0 HE1 PHE A 4 25.363 24.560 31.528 1.00 0.00 H new ATOM 0 HE2 PHE A 4 25.084 24.970 27.258 1.00 0.00 H new ATOM 0 HZ PHE A 4 24.796 25.927 29.531 1.00 0.00 H new ATOM 51 N CYS A 5 24.381 18.055 28.012 1.00 0.00 N ATOM 52 CA CYS A 5 23.702 17.325 26.932 1.00 0.00 C ATOM 53 C CYS A 5 22.192 17.636 26.830 1.00 0.00 C ATOM 54 O CYS A 5 21.772 18.787 26.952 1.00 0.00 O ATOM 55 CB CYS A 5 24.056 15.839 27.128 1.00 0.00 C ATOM 56 SG CYS A 5 24.461 14.868 25.653 1.00 0.00 S ATOM 0 H CYS A 5 24.398 17.516 28.877 1.00 0.00 H new ATOM 0 HA CYS A 5 24.053 17.653 25.954 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.905 15.784 27.809 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.215 15.357 27.626 1.00 0.00 H new ATOM 61 N ASN A 6 21.409 16.593 26.549 1.00 0.00 N ATOM 62 CA ASN A 6 19.979 16.536 26.223 1.00 0.00 C ATOM 63 C ASN A 6 19.600 17.296 24.939 1.00 0.00 C ATOM 64 O ASN A 6 19.738 18.515 24.843 1.00 0.00 O ATOM 65 CB ASN A 6 19.126 16.943 27.439 1.00 0.00 C ATOM 66 CG ASN A 6 17.639 16.648 27.281 1.00 0.00 C ATOM 67 OD1 ASN A 6 17.153 16.146 26.273 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.859 16.975 28.279 1.00 0.00 N ATOM 0 H ASN A 6 21.809 15.655 26.543 1.00 0.00 H new ATOM 0 HA ASN A 6 19.752 15.496 25.991 1.00 0.00 H new ATOM 0 HB2 ASN A 6 19.497 16.421 28.321 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.257 18.010 27.621 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.854 16.812 28.216 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.256 17.393 29.121 1.00 0.00 H new ATOM 75 N LEU A 7 19.035 16.577 23.965 1.00 0.00 N ATOM 76 CA LEU A 7 18.459 17.142 22.739 1.00 0.00 C ATOM 77 C LEU A 7 17.500 18.304 23.039 1.00 0.00 C ATOM 78 O LEU A 7 17.564 19.335 22.378 1.00 0.00 O ATOM 79 CB LEU A 7 17.710 16.013 22.008 1.00 0.00 C ATOM 80 CG LEU A 7 17.031 16.400 20.682 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.058 16.833 19.647 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.264 15.200 20.125 1.00 0.00 C ATOM 0 H LEU A 7 18.963 15.560 24.007 1.00 0.00 H new ATOM 0 HA LEU A 7 19.260 17.545 22.119 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.415 15.206 21.810 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.950 15.615 22.680 1.00 0.00 H new ATOM 0 HG LEU A 7 16.353 17.229 20.884 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.550 17.101 18.720 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.610 17.696 20.021 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.751 16.013 19.457 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.785 15.478 19.186 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.956 14.376 19.949 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.504 14.889 20.842 1.00 0.00 H new ATOM 94 N ALA A 8 16.663 18.165 24.072 1.00 0.00 N ATOM 95 CA ALA A 8 15.653 19.155 24.429 1.00 0.00 C ATOM 96 C ALA A 8 16.239 20.498 24.893 1.00 0.00 C ATOM 97 O ALA A 8 15.650 21.549 24.621 1.00 0.00 O ATOM 98 CB ALA A 8 14.778 18.556 25.526 1.00 0.00 C ATOM 0 H ALA A 8 16.671 17.352 24.688 1.00 0.00 H new ATOM 0 HA ALA A 8 15.076 19.383 23.533 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.012 19.276 25.814 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.302 17.648 25.156 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.394 18.316 26.393 1.00 0.00 H new ATOM 104 N ARG A 9 17.396 20.472 25.568 1.00 0.00 N ATOM 105 CA ARG A 9 18.168 21.624 26.009 1.00 0.00 C ATOM 106 C ARG A 9 18.975 22.224 24.852 1.00 0.00 C ATOM 107 O ARG A 9 18.977 23.436 24.644 1.00 0.00 O ATOM 108 CB ARG A 9 19.055 21.090 27.146 1.00 0.00 C ATOM 109 CG ARG A 9 19.546 22.218 28.036 1.00 0.00 C ATOM 110 CD ARG A 9 20.426 21.694 29.182 1.00 0.00 C ATOM 111 NE ARG A 9 20.816 22.766 30.121 1.00 0.00 N ATOM 112 CZ ARG A 9 21.687 22.668 31.107 1.00 0.00 C ATOM 113 NH1 ARG A 9 22.352 21.578 31.350 1.00 0.00 N ATOM 114 NH2 ARG A 9 21.902 23.687 31.886 1.00 0.00 N ATOM 0 H ARG A 9 17.837 19.591 25.832 1.00 0.00 H new ATOM 0 HA ARG A 9 17.540 22.444 26.358 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.493 20.371 27.742 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.908 20.557 26.726 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.113 22.932 27.439 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.692 22.754 28.449 1.00 0.00 H new ATOM 0 HD2 ARG A 9 19.888 20.916 29.724 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.322 21.232 28.768 1.00 0.00 H new ATOM 0 HE ARG A 9 20.367 23.673 29.994 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.210 20.753 30.767 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.016 21.547 32.124 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.397 24.560 31.734 1.00 0.00 H new ATOM 0 HH22 ARG A 9 22.575 23.613 32.649 1.00 0.00 H new ATOM 128 N CYS A 10 19.587 21.346 24.061 1.00 0.00 N ATOM 129 CA CYS A 10 20.518 21.630 22.985 1.00 0.00 C ATOM 130 C CYS A 10 19.827 22.259 21.780 1.00 0.00 C ATOM 131 O CYS A 10 20.347 23.215 21.231 1.00 0.00 O ATOM 132 CB CYS A 10 21.188 20.307 22.600 1.00 0.00 C ATOM 133 SG CYS A 10 22.606 20.427 21.484 1.00 0.00 S ATOM 0 H CYS A 10 19.429 20.344 24.168 1.00 0.00 H new ATOM 0 HA CYS A 10 21.257 22.357 23.322 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.512 19.808 23.513 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.439 19.666 22.135 1.00 0.00 H new ATOM 138 N GLU A 11 18.636 21.793 21.394 1.00 0.00 N ATOM 139 CA GLU A 11 17.869 22.375 20.281 1.00 0.00 C ATOM 140 C GLU A 11 17.646 23.891 20.439 1.00 0.00 C ATOM 141 O GLU A 11 17.876 24.656 19.504 1.00 0.00 O ATOM 142 CB GLU A 11 16.516 21.653 20.182 1.00 0.00 C ATOM 143 CG GLU A 11 16.604 20.437 19.252 1.00 0.00 C ATOM 144 CD GLU A 11 16.384 20.865 17.800 1.00 0.00 C ATOM 145 OE1 GLU A 11 15.228 21.194 17.439 1.00 0.00 O ATOM 146 OE2 GLU A 11 17.365 20.961 17.029 1.00 0.00 O ATOM 0 H GLU A 11 18.174 21.002 21.842 1.00 0.00 H new ATOM 0 HA GLU A 11 18.448 22.238 19.368 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.198 21.333 21.174 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.758 22.344 19.812 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.579 19.961 19.355 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.857 19.697 19.538 1.00 0.00 H new ATOM 153 N LEU A 12 17.260 24.330 21.643 1.00 0.00 N ATOM 154 CA LEU A 12 16.962 25.731 21.968 1.00 0.00 C ATOM 155 C LEU A 12 18.245 26.578 22.098 1.00 0.00 C ATOM 156 O LEU A 12 18.289 27.736 21.673 1.00 0.00 O ATOM 157 CB LEU A 12 16.105 25.722 23.254 1.00 0.00 C ATOM 158 CG LEU A 12 15.104 26.877 23.463 1.00 0.00 C ATOM 159 CD1 LEU A 12 15.759 28.245 23.646 1.00 0.00 C ATOM 160 CD2 LEU A 12 14.079 26.977 22.331 1.00 0.00 C ATOM 0 H LEU A 12 17.143 23.704 22.440 1.00 0.00 H new ATOM 0 HA LEU A 12 16.405 26.208 21.161 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.546 24.787 23.276 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.783 25.709 24.107 1.00 0.00 H new ATOM 0 HG LEU A 12 14.601 26.616 24.394 1.00 0.00 H new ATOM 0 HD11 LEU A 12 14.987 29.002 23.787 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.410 28.223 24.520 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.348 28.488 22.761 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.399 27.806 22.528 1.00 0.00 H new ATOM 0 HD22 LEU A 12 14.596 27.148 21.387 1.00 0.00 H new ATOM 0 HD23 LEU A 12 13.511 26.048 22.271 1.00 0.00 H new ATOM 172 N SER A 13 19.319 25.981 22.619 1.00 0.00 N ATOM 173 CA SER A 13 20.646 26.606 22.672 1.00 0.00 C ATOM 174 C SER A 13 21.314 26.700 21.292 1.00 0.00 C ATOM 175 O SER A 13 21.957 27.707 21.004 1.00 0.00 O ATOM 176 CB SER A 13 21.543 25.839 23.640 1.00 0.00 C ATOM 177 OG SER A 13 21.031 25.921 24.960 1.00 0.00 O ATOM 0 H SER A 13 19.294 25.043 23.019 1.00 0.00 H new ATOM 0 HA SER A 13 20.506 27.627 23.026 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.610 24.795 23.334 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.554 26.246 23.609 1.00 0.00 H new ATOM 0 HG SER A 13 20.355 25.224 25.092 1.00 0.00 H new ATOM 183 N CYS A 14 21.131 25.716 20.403 1.00 0.00 N ATOM 184 CA CYS A 14 21.601 25.816 19.007 1.00 0.00 C ATOM 185 C CYS A 14 20.779 26.810 18.160 1.00 0.00 C ATOM 186 O CYS A 14 21.314 27.418 17.226 1.00 0.00 O ATOM 187 CB CYS A 14 21.618 24.427 18.347 1.00 0.00 C ATOM 188 SG CYS A 14 22.701 23.228 19.162 1.00 0.00 S ATOM 0 H CYS A 14 20.660 24.838 20.622 1.00 0.00 H new ATOM 0 HA CYS A 14 22.616 26.211 19.046 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.602 24.031 18.334 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.931 24.535 17.309 1.00 0.00 H new ATOM 193 N ARG A 15 19.496 27.030 18.491 1.00 0.00 N ATOM 194 CA ARG A 15 18.574 27.886 17.722 1.00 0.00 C ATOM 195 C ARG A 15 19.100 29.307 17.489 1.00 0.00 C ATOM 196 O ARG A 15 18.953 29.836 16.389 1.00 0.00 O ATOM 197 CB ARG A 15 17.209 27.942 18.438 1.00 0.00 C ATOM 198 CG ARG A 15 16.041 28.170 17.463 1.00 0.00 C ATOM 199 CD ARG A 15 15.293 26.871 17.122 1.00 0.00 C ATOM 200 NE ARG A 15 16.173 25.835 16.548 1.00 0.00 N ATOM 201 CZ ARG A 15 16.071 24.531 16.722 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.026 23.972 17.261 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.037 23.755 16.332 1.00 0.00 N ATOM 0 H ARG A 15 19.062 26.612 19.314 1.00 0.00 H new ATOM 0 HA ARG A 15 18.475 27.433 16.735 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.049 27.010 18.981 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.223 28.743 19.177 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.342 28.883 17.900 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.421 28.618 16.545 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.822 26.481 18.025 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.493 27.093 16.416 1.00 0.00 H new ATOM 0 HE ARG A 15 16.938 26.160 15.957 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.242 24.547 17.569 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.991 22.959 17.375 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.867 24.155 15.895 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.965 22.746 16.463 1.00 0.00 H new ATOM 217 N SER A 16 19.764 29.903 18.481 1.00 0.00 N ATOM 218 CA SER A 16 20.242 31.296 18.429 1.00 0.00 C ATOM 219 C SER A 16 21.387 31.548 17.438 1.00 0.00 C ATOM 220 O SER A 16 21.667 32.711 17.129 1.00 0.00 O ATOM 221 CB SER A 16 20.634 31.770 19.830 1.00 0.00 C ATOM 222 OG SER A 16 21.693 30.987 20.342 1.00 0.00 O ATOM 0 H SER A 16 19.990 29.431 19.356 1.00 0.00 H new ATOM 0 HA SER A 16 19.403 31.880 18.051 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.933 32.818 19.795 1.00 0.00 H new ATOM 0 HB3 SER A 16 19.773 31.707 20.495 1.00 0.00 H new ATOM 0 HG SER A 16 21.932 31.305 21.238 1.00 0.00 H new ATOM 228 N LEU A 17 22.016 30.495 16.895 1.00 0.00 N ATOM 229 CA LEU A 17 23.056 30.571 15.850 1.00 0.00 C ATOM 230 C LEU A 17 22.541 30.077 14.481 1.00 0.00 C ATOM 231 O LEU A 17 23.299 30.036 13.506 1.00 0.00 O ATOM 232 CB LEU A 17 24.329 29.810 16.275 1.00 0.00 C ATOM 233 CG LEU A 17 24.646 29.784 17.774 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.871 28.909 18.031 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.943 31.181 18.331 1.00 0.00 C ATOM 0 H LEU A 17 21.811 29.537 17.177 1.00 0.00 H new ATOM 0 HA LEU A 17 23.315 31.623 15.732 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.242 28.781 15.927 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.179 30.251 15.755 1.00 0.00 H new ATOM 0 HG LEU A 17 23.763 29.386 18.274 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.091 28.895 19.099 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.671 27.894 17.688 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.727 29.313 17.490 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.161 31.109 19.396 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.803 31.604 17.812 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.076 31.824 18.181 1.00 0.00 H new ATOM 247 N GLY A 18 21.257 29.697 14.426 1.00 0.00 N ATOM 248 CA GLY A 18 20.499 29.391 13.210 1.00 0.00 C ATOM 249 C GLY A 18 20.431 27.913 12.803 1.00 0.00 C ATOM 250 O GLY A 18 20.148 27.635 11.632 1.00 0.00 O ATOM 0 H GLY A 18 20.694 29.590 15.270 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.481 29.757 13.341 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.936 29.953 12.384 1.00 0.00 H new ATOM 254 N LEU A 19 20.723 26.966 13.709 1.00 0.00 N ATOM 255 CA LEU A 19 20.871 25.540 13.372 1.00 0.00 C ATOM 256 C LEU A 19 20.203 24.542 14.353 1.00 0.00 C ATOM 257 O LEU A 19 19.457 24.928 15.259 1.00 0.00 O ATOM 258 CB LEU A 19 22.353 25.240 13.065 1.00 0.00 C ATOM 259 CG LEU A 19 23.347 25.203 14.234 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.662 24.587 13.746 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.696 26.573 14.799 1.00 0.00 C ATOM 0 H LEU A 19 20.864 27.168 14.699 1.00 0.00 H new ATOM 0 HA LEU A 19 20.286 25.363 12.469 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.399 24.275 12.559 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.703 25.989 12.355 1.00 0.00 H new ATOM 0 HG LEU A 19 22.860 24.625 15.019 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.376 24.556 14.569 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.478 23.575 13.386 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.068 25.192 12.935 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.403 26.458 15.621 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.145 27.186 14.017 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.790 27.057 15.164 1.00 0.00 H new ATOM 273 N LEU A 20 20.416 23.244 14.116 1.00 0.00 N ATOM 274 CA LEU A 20 19.839 22.113 14.858 1.00 0.00 C ATOM 275 C LEU A 20 20.771 21.661 15.992 1.00 0.00 C ATOM 276 O LEU A 20 21.976 21.892 15.932 1.00 0.00 O ATOM 277 CB LEU A 20 19.549 20.960 13.876 1.00 0.00 C ATOM 278 CG LEU A 20 18.392 21.210 12.893 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.428 20.173 11.772 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.028 21.119 13.580 1.00 0.00 C ATOM 0 H LEU A 20 21.028 22.935 13.361 1.00 0.00 H new ATOM 0 HA LEU A 20 18.904 22.427 15.322 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.454 20.756 13.303 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.327 20.061 14.452 1.00 0.00 H new ATOM 0 HG LEU A 20 18.522 22.217 12.497 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.606 20.356 11.080 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.375 20.247 11.238 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.328 19.174 12.197 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.240 21.302 12.850 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.902 20.125 14.008 1.00 0.00 H new ATOM 0 HD23 LEU A 20 16.969 21.865 14.372 1.00 0.00 H new ATOM 292 N GLY A 21 20.227 21.005 17.019 1.00 0.00 N ATOM 293 CA GLY A 21 20.994 20.442 18.142 1.00 0.00 C ATOM 294 C GLY A 21 20.987 18.913 18.206 1.00 0.00 C ATOM 295 O GLY A 21 20.009 18.289 17.797 1.00 0.00 O ATOM 0 H GLY A 21 19.223 20.845 17.099 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.026 20.786 18.071 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.591 20.835 19.075 1.00 0.00 H new ATOM 299 N LYS A 22 22.064 18.327 18.748 1.00 0.00 N ATOM 300 CA LYS A 22 22.238 16.907 19.113 1.00 0.00 C ATOM 301 C LYS A 22 23.051 16.741 20.408 1.00 0.00 C ATOM 302 O LYS A 22 23.858 17.593 20.770 1.00 0.00 O ATOM 303 CB LYS A 22 22.927 16.141 17.964 1.00 0.00 C ATOM 304 CG LYS A 22 22.044 15.889 16.732 1.00 0.00 C ATOM 305 CD LYS A 22 20.789 15.082 17.076 1.00 0.00 C ATOM 306 CE LYS A 22 20.101 14.577 15.811 1.00 0.00 C ATOM 307 NZ LYS A 22 18.819 13.901 16.122 1.00 0.00 N ATOM 0 H LYS A 22 22.901 18.871 18.960 1.00 0.00 H new ATOM 0 HA LYS A 22 21.245 16.493 19.287 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.809 16.700 17.652 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.276 15.181 18.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 21.752 16.844 16.295 1.00 0.00 H new ATOM 0 HG3 LYS A 22 22.621 15.356 15.976 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.058 14.237 17.710 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.098 15.702 17.647 1.00 0.00 H new ATOM 0 HE2 LYS A 22 19.918 15.414 15.137 1.00 0.00 H new ATOM 0 HE3 LYS A 22 20.761 13.885 15.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 18.378 13.570 15.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 18.998 13.088 16.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.181 14.570 16.599 1.00 0.00 H new ATOM 321 N CYS A 23 22.840 15.626 21.103 1.00 0.00 N ATOM 322 CA CYS A 23 23.464 15.273 22.379 1.00 0.00 C ATOM 323 C CYS A 23 24.293 13.981 22.262 1.00 0.00 C ATOM 324 O CYS A 23 23.770 12.911 21.929 1.00 0.00 O ATOM 325 CB CYS A 23 22.355 15.184 23.440 1.00 0.00 C ATOM 326 SG CYS A 23 22.711 14.166 24.896 1.00 0.00 S ATOM 0 H CYS A 23 22.196 14.906 20.776 1.00 0.00 H new ATOM 0 HA CYS A 23 24.177 16.040 22.681 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.124 16.194 23.778 1.00 0.00 H new ATOM 0 HB3 CYS A 23 21.456 14.794 22.962 1.00 0.00 H new ATOM 331 N ILE A 24 25.592 14.093 22.558 1.00 0.00 N ATOM 332 CA ILE A 24 26.582 13.015 22.478 1.00 0.00 C ATOM 333 C ILE A 24 27.569 13.129 23.651 1.00 0.00 C ATOM 334 O ILE A 24 28.161 14.190 23.863 1.00 0.00 O ATOM 335 CB ILE A 24 27.365 13.042 21.137 1.00 0.00 C ATOM 336 CG1 ILE A 24 26.558 13.403 19.867 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.006 11.657 20.929 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.443 14.911 19.584 1.00 0.00 C ATOM 0 H ILE A 24 25.999 14.974 22.873 1.00 0.00 H new ATOM 0 HA ILE A 24 26.043 12.069 22.530 1.00 0.00 H new ATOM 0 HB ILE A 24 28.087 13.851 21.246 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.024 12.921 19.008 1.00 0.00 H new ATOM 0 HG13 ILE A 24 25.555 12.987 19.960 1.00 0.00 H new ATOM 0 HG21 ILE A 24 28.563 11.651 19.992 1.00 0.00 H new ATOM 0 HG22 ILE A 24 28.684 11.442 21.755 1.00 0.00 H new ATOM 0 HG23 ILE A 24 27.226 10.897 20.893 1.00 0.00 H new ATOM 0 HD11 ILE A 24 25.861 15.067 18.676 1.00 0.00 H new ATOM 0 HD12 ILE A 24 25.947 15.402 20.422 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.439 15.334 19.454 1.00 0.00 H new ATOM 350 N GLY A 25 27.780 12.045 24.399 1.00 0.00 N ATOM 351 CA GLY A 25 28.835 11.930 25.414 1.00 0.00 C ATOM 352 C GLY A 25 28.772 12.990 26.519 1.00 0.00 C ATOM 353 O GLY A 25 29.809 13.558 26.860 1.00 0.00 O ATOM 0 H GLY A 25 27.211 11.202 24.316 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.775 10.942 25.872 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.805 11.995 24.921 1.00 0.00 H new ATOM 357 N GLU A 26 27.578 13.271 27.051 1.00 0.00 N ATOM 358 CA GLU A 26 27.285 14.319 28.051 1.00 0.00 C ATOM 359 C GLU A 26 27.564 15.775 27.587 1.00 0.00 C ATOM 360 O GLU A 26 27.648 16.686 28.410 1.00 0.00 O ATOM 361 CB GLU A 26 27.857 13.959 29.435 1.00 0.00 C ATOM 362 CG GLU A 26 27.218 12.688 30.027 1.00 0.00 C ATOM 363 CD GLU A 26 26.096 12.967 31.039 1.00 0.00 C ATOM 364 OE1 GLU A 26 25.089 13.635 30.696 1.00 0.00 O ATOM 365 OE2 GLU A 26 26.183 12.491 32.197 1.00 0.00 O ATOM 0 H GLU A 26 26.742 12.750 26.786 1.00 0.00 H new ATOM 0 HA GLU A 26 26.201 14.327 28.162 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.934 13.815 29.353 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.698 14.793 30.118 1.00 0.00 H new ATOM 0 HG2 GLU A 26 26.818 12.082 29.214 1.00 0.00 H new ATOM 0 HG3 GLU A 26 27.994 12.096 30.513 1.00 0.00 H new ATOM 372 N GLU A 27 27.629 16.034 26.273 1.00 0.00 N ATOM 373 CA GLU A 27 27.741 17.382 25.690 1.00 0.00 C ATOM 374 C GLU A 27 26.735 17.631 24.543 1.00 0.00 C ATOM 375 O GLU A 27 26.493 16.765 23.696 1.00 0.00 O ATOM 376 CB GLU A 27 29.161 17.629 25.148 1.00 0.00 C ATOM 377 CG GLU A 27 30.291 17.569 26.181 1.00 0.00 C ATOM 378 CD GLU A 27 31.647 17.836 25.512 1.00 0.00 C ATOM 379 OE1 GLU A 27 32.132 16.980 24.728 1.00 0.00 O ATOM 380 OE2 GLU A 27 32.262 18.902 25.761 1.00 0.00 O ATOM 0 H GLU A 27 27.605 15.296 25.569 1.00 0.00 H new ATOM 0 HA GLU A 27 27.514 18.073 26.502 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.366 16.893 24.371 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.182 18.609 24.672 1.00 0.00 H new ATOM 0 HG2 GLU A 27 30.114 18.306 26.965 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.302 16.590 26.660 1.00 0.00 H new ATOM 387 N CYS A 28 26.203 18.852 24.460 1.00 0.00 N ATOM 388 CA CYS A 28 25.485 19.373 23.296 1.00 0.00 C ATOM 389 C CYS A 28 26.461 19.775 22.176 1.00 0.00 C ATOM 390 O CYS A 28 27.446 20.474 22.430 1.00 0.00 O ATOM 391 CB CYS A 28 24.649 20.576 23.754 1.00 0.00 C ATOM 392 SG CYS A 28 23.917 21.628 22.468 1.00 0.00 S ATOM 0 H CYS A 28 26.262 19.525 25.224 1.00 0.00 H new ATOM 0 HA CYS A 28 24.835 18.601 22.886 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.841 20.204 24.384 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.280 21.204 24.383 1.00 0.00 H new ATOM 397 N LYS A 29 26.165 19.386 20.932 1.00 0.00 N ATOM 398 CA LYS A 29 26.828 19.890 19.717 1.00 0.00 C ATOM 399 C LYS A 29 25.802 20.126 18.607 1.00 0.00 C ATOM 400 O LYS A 29 24.884 19.326 18.419 1.00 0.00 O ATOM 401 CB LYS A 29 27.972 18.956 19.296 1.00 0.00 C ATOM 402 CG LYS A 29 28.747 19.527 18.092 1.00 0.00 C ATOM 403 CD LYS A 29 30.216 19.104 18.070 1.00 0.00 C ATOM 404 CE LYS A 29 30.378 17.584 17.987 1.00 0.00 C ATOM 405 NZ LYS A 29 31.803 17.176 18.011 1.00 0.00 N ATOM 0 H LYS A 29 25.441 18.696 20.733 1.00 0.00 H new ATOM 0 HA LYS A 29 27.284 20.857 19.929 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.653 18.811 20.134 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.569 17.976 19.040 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.267 19.200 17.170 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.689 20.615 18.113 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.713 19.568 17.218 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.712 19.472 18.968 1.00 0.00 H new ATOM 0 HE2 LYS A 29 29.853 17.117 18.820 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.912 17.219 17.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 31.868 16.140 17.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.299 17.600 17.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.242 17.502 18.896 1.00 0.00 H new ATOM 419 N CYS A 30 25.947 21.231 17.883 1.00 0.00 N ATOM 420 CA CYS A 30 24.970 21.690 16.906 1.00 0.00 C ATOM 421 C CYS A 30 25.330 21.252 15.481 1.00 0.00 C ATOM 422 O CYS A 30 26.504 21.223 15.107 1.00 0.00 O ATOM 423 CB CYS A 30 24.796 23.207 17.017 1.00 0.00 C ATOM 424 SG CYS A 30 24.558 23.865 18.681 1.00 0.00 S ATOM 0 H CYS A 30 26.760 21.842 17.961 1.00 0.00 H new ATOM 0 HA CYS A 30 24.013 21.219 17.130 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.674 23.685 16.583 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.940 23.499 16.408 1.00 0.00 H new ATOM 429 N VAL A 31 24.312 20.941 14.679 1.00 0.00 N ATOM 430 CA VAL A 31 24.402 20.313 13.350 1.00 0.00 C ATOM 431 C VAL A 31 23.623 21.098 12.287 1.00 0.00 C ATOM 432 O VAL A 31 22.651 21.783 12.619 1.00 0.00 O ATOM 433 CB VAL A 31 23.938 18.840 13.390 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.075 17.960 13.905 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.694 18.593 14.250 1.00 0.00 C ATOM 0 H VAL A 31 23.346 21.129 14.949 1.00 0.00 H new ATOM 0 HA VAL A 31 25.454 20.332 13.065 1.00 0.00 H new ATOM 0 HB VAL A 31 23.664 18.586 12.366 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.747 16.921 13.933 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.935 18.051 13.241 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.356 18.279 14.909 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.437 17.534 14.223 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.898 18.890 15.279 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.861 19.179 13.861 1.00 0.00 H new ATOM 445 N PRO A 32 24.033 21.032 11.007 1.00 0.00 N ATOM 446 CA PRO A 32 23.409 21.794 9.933 1.00 0.00 C ATOM 447 C PRO A 32 22.016 21.265 9.566 1.00 0.00 C ATOM 448 O PRO A 32 21.740 20.063 9.649 1.00 0.00 O ATOM 449 CB PRO A 32 24.379 21.699 8.749 1.00 0.00 C ATOM 450 CG PRO A 32 25.056 20.347 8.967 1.00 0.00 C ATOM 451 CD PRO A 32 25.148 20.256 10.484 1.00 0.00 C ATOM 0 HA PRO A 32 23.239 22.827 10.238 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.855 21.739 7.794 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.100 22.516 8.751 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.470 19.529 8.548 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.040 20.307 8.499 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.090 19.219 10.816 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.099 20.652 10.841 1.00 0.00 H new ATOM 459 N TYR A 33 21.169 22.175 9.080 1.00 0.00 N ATOM 460 CA TYR A 33 19.915 21.847 8.387 1.00 0.00 C ATOM 461 C TYR A 33 20.207 21.145 7.058 1.00 0.00 C ATOM 462 O TYR A 33 20.904 21.745 6.210 1.00 0.00 O ATOM 463 CB TYR A 33 19.057 23.114 8.196 1.00 0.00 C ATOM 464 CG TYR A 33 18.227 23.513 9.404 1.00 0.00 C ATOM 465 CD1 TYR A 33 17.021 22.835 9.671 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.627 24.574 10.239 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.237 23.187 10.787 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.841 24.935 11.354 1.00 0.00 C ATOM 469 CZ TYR A 33 16.657 24.225 11.645 1.00 0.00 C ATOM 470 OH TYR A 33 15.908 24.553 12.728 1.00 0.00 O ATOM 471 OXT TYR A 33 19.709 20.013 6.857 1.00 0.00 O ATOM 0 H TYR A 33 21.335 23.178 9.157 1.00 0.00 H new ATOM 0 HA TYR A 33 19.339 21.155 9.001 1.00 0.00 H new ATOM 0 HB2 TYR A 33 19.714 23.944 7.935 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.388 22.958 7.350 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.696 22.040 9.016 1.00 0.00 H new ATOM 0 HD2 TYR A 33 19.538 25.113 10.025 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.314 22.662 10.986 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.146 25.756 11.986 1.00 0.00 H new ATOM 0 HH TYR A 33 16.339 25.287 13.214 1.00 0.00 H new TER 481 TYR A 33