USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 235 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+ 147:sc= 0.0116 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -45:sc= 1.24 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.686 20.494 20.130 1.00 0.00 N ATOM 2 CA ALA A 1 19.081 20.540 20.603 1.00 0.00 C ATOM 3 C ALA A 1 19.225 21.445 21.826 1.00 0.00 C ATOM 4 O ALA A 1 18.560 22.478 21.926 1.00 0.00 O ATOM 5 CB ALA A 1 20.043 20.968 19.487 1.00 0.00 C ATOM 0 H1 ALA A 1 17.674 20.387 19.096 1.00 0.00 H new ATOM 0 H2 ALA A 1 17.198 19.687 20.567 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.201 21.376 20.393 1.00 0.00 H new ATOM 0 HA ALA A 1 19.353 19.528 20.902 1.00 0.00 H new ATOM 0 HB1 ALA A 1 21.062 20.990 19.874 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.983 20.257 18.663 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.768 21.961 19.131 1.00 0.00 H new ATOM 13 N PHE A 2 20.108 21.069 22.755 1.00 0.00 N ATOM 14 CA PHE A 2 20.399 21.833 23.977 1.00 0.00 C ATOM 15 C PHE A 2 21.513 22.875 23.791 1.00 0.00 C ATOM 16 O PHE A 2 22.408 22.710 22.955 1.00 0.00 O ATOM 17 CB PHE A 2 20.761 20.872 25.116 1.00 0.00 C ATOM 18 CG PHE A 2 19.715 19.815 25.414 1.00 0.00 C ATOM 19 CD1 PHE A 2 20.013 18.454 25.225 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.449 20.188 25.905 1.00 0.00 C ATOM 21 CE1 PHE A 2 19.062 17.470 25.548 1.00 0.00 C ATOM 22 CE2 PHE A 2 17.498 19.203 26.227 1.00 0.00 C ATOM 23 CZ PHE A 2 17.807 17.842 26.057 1.00 0.00 C ATOM 0 H PHE A 2 20.652 20.210 22.680 1.00 0.00 H new ATOM 0 HA PHE A 2 19.494 22.388 24.225 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.699 20.375 24.869 1.00 0.00 H new ATOM 0 HB3 PHE A 2 20.937 21.454 26.021 1.00 0.00 H new ATOM 0 HD1 PHE A 2 20.975 18.163 24.830 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.208 21.233 26.035 1.00 0.00 H new ATOM 0 HE1 PHE A 2 19.297 16.426 25.404 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.529 19.493 26.605 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.082 17.085 26.317 1.00 0.00 H new ATOM 33 N CYS A 3 21.478 23.927 24.615 1.00 0.00 N ATOM 34 CA CYS A 3 22.440 25.033 24.647 1.00 0.00 C ATOM 35 C CYS A 3 22.494 25.692 26.051 1.00 0.00 C ATOM 36 O CYS A 3 21.608 25.485 26.887 1.00 0.00 O ATOM 37 CB CYS A 3 22.047 25.981 23.504 1.00 0.00 C ATOM 38 SG CYS A 3 22.877 27.586 23.365 1.00 0.00 S ATOM 0 H CYS A 3 20.741 24.036 25.312 1.00 0.00 H new ATOM 0 HA CYS A 3 23.464 24.697 24.485 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.204 25.448 22.566 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.977 26.171 23.588 1.00 0.00 H new ATOM 43 N ASN A 4 23.550 26.464 26.338 1.00 0.00 N ATOM 44 CA ASN A 4 23.915 26.979 27.669 1.00 0.00 C ATOM 45 C ASN A 4 23.739 28.506 27.748 1.00 0.00 C ATOM 46 O ASN A 4 24.696 29.279 27.827 1.00 0.00 O ATOM 47 CB ASN A 4 25.333 26.495 28.039 1.00 0.00 C ATOM 48 CG ASN A 4 25.520 25.009 27.800 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.179 24.598 26.856 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.899 24.159 28.578 1.00 0.00 N ATOM 0 H ASN A 4 24.206 26.762 25.616 1.00 0.00 H new ATOM 0 HA ASN A 4 23.234 26.576 28.419 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.067 27.049 27.454 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.528 26.718 29.088 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.966 23.158 28.396 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.348 24.498 29.367 1.00 0.00 H new ATOM 57 N LEU A 5 22.478 28.931 27.659 1.00 0.00 N ATOM 58 CA LEU A 5 22.040 30.328 27.503 1.00 0.00 C ATOM 59 C LEU A 5 22.740 31.318 28.459 1.00 0.00 C ATOM 60 O LEU A 5 23.180 32.371 28.011 1.00 0.00 O ATOM 61 CB LEU A 5 20.504 30.382 27.657 1.00 0.00 C ATOM 62 CG LEU A 5 19.767 31.356 26.715 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.279 31.343 27.054 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.241 32.801 26.806 1.00 0.00 C ATOM 0 H LEU A 5 21.692 28.282 27.695 1.00 0.00 H new ATOM 0 HA LEU A 5 22.334 30.657 26.507 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.106 29.380 27.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.271 30.656 28.686 1.00 0.00 H new ATOM 0 HG LEU A 5 19.978 31.007 25.704 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.749 32.029 26.393 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.885 30.335 26.923 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.139 31.655 28.089 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.670 33.416 26.111 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.093 33.169 27.821 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.300 32.853 26.551 1.00 0.00 H new ATOM 76 N ARG A 6 22.945 30.993 29.741 1.00 0.00 N ATOM 77 CA ARG A 6 23.592 31.904 30.711 1.00 0.00 C ATOM 78 C ARG A 6 25.064 32.199 30.387 1.00 0.00 C ATOM 79 O ARG A 6 25.516 33.328 30.593 1.00 0.00 O ATOM 80 CB ARG A 6 23.412 31.337 32.128 1.00 0.00 C ATOM 81 CG ARG A 6 23.902 32.314 33.212 1.00 0.00 C ATOM 82 CD ARG A 6 23.501 31.861 34.619 1.00 0.00 C ATOM 83 NE ARG A 6 24.050 30.536 34.956 1.00 0.00 N ATOM 84 CZ ARG A 6 23.691 29.779 35.979 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.801 30.150 36.858 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.220 28.605 36.127 1.00 0.00 N ATOM 0 H ARG A 6 22.670 30.096 30.141 1.00 0.00 H new ATOM 0 HA ARG A 6 23.098 32.873 30.643 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.359 31.110 32.295 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.959 30.398 32.214 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.987 32.403 33.156 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.490 33.305 33.019 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.850 32.593 35.347 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.414 31.831 34.693 1.00 0.00 H new ATOM 0 HE ARG A 6 24.776 30.168 34.342 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.349 31.060 36.773 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.558 29.530 37.630 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.910 28.268 35.456 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.946 28.018 36.915 1.00 0.00 H new ATOM 100 N ARG A 7 25.796 31.226 29.829 1.00 0.00 N ATOM 101 CA ARG A 7 27.166 31.418 29.311 1.00 0.00 C ATOM 102 C ARG A 7 27.159 32.212 27.998 1.00 0.00 C ATOM 103 O ARG A 7 27.995 33.097 27.801 1.00 0.00 O ATOM 104 CB ARG A 7 27.851 30.058 29.091 1.00 0.00 C ATOM 105 CG ARG A 7 27.964 29.197 30.361 1.00 0.00 C ATOM 106 CD ARG A 7 28.624 27.864 29.999 1.00 0.00 C ATOM 107 NE ARG A 7 28.682 26.938 31.143 1.00 0.00 N ATOM 108 CZ ARG A 7 28.649 25.619 31.082 1.00 0.00 C ATOM 109 NH1 ARG A 7 28.609 24.967 29.951 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 28.642 24.912 32.171 1.00 0.00 N ATOM 0 H ARG A 7 25.454 30.271 29.721 1.00 0.00 H new ATOM 0 HA ARG A 7 27.724 31.987 30.054 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.295 29.502 28.336 1.00 0.00 H new ATOM 0 HB3 ARG A 7 28.850 30.228 28.690 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.553 29.716 31.117 1.00 0.00 H new ATOM 0 HG3 ARG A 7 26.976 29.025 30.789 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.070 27.397 29.184 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.634 28.049 29.633 1.00 0.00 H new ATOM 0 HE ARG A 7 28.755 27.355 32.071 1.00 0.00 H new ATOM 0 HH11 ARG A 7 28.602 25.478 29.068 1.00 0.00 H new ATOM 0 HH12 ARG A 7 28.585 23.947 29.951 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.662 25.375 33.080 1.00 0.00 H new ATOM 0 HH22 ARG A 7 28.616 23.894 32.118 1.00 0.00 H new ATOM 124 N CYS A 8 26.163 31.949 27.147 1.00 0.00 N ATOM 125 CA CYS A 8 25.924 32.679 25.898 1.00 0.00 C ATOM 126 C CYS A 8 25.603 34.168 26.148 1.00 0.00 C ATOM 127 O CYS A 8 26.141 35.044 25.479 1.00 0.00 O ATOM 128 CB CYS A 8 24.798 31.962 25.140 1.00 0.00 C ATOM 129 SG CYS A 8 24.237 32.731 23.601 1.00 0.00 S ATOM 0 H CYS A 8 25.485 31.205 27.311 1.00 0.00 H new ATOM 0 HA CYS A 8 26.830 32.679 25.293 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.132 30.950 24.913 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.941 31.873 25.808 1.00 0.00 H new ATOM 134 N GLU A 9 24.804 34.475 27.172 1.00 0.00 N ATOM 135 CA GLU A 9 24.473 35.838 27.597 1.00 0.00 C ATOM 136 C GLU A 9 25.719 36.657 27.962 1.00 0.00 C ATOM 137 O GLU A 9 25.809 37.815 27.559 1.00 0.00 O ATOM 138 CB GLU A 9 23.502 35.786 28.792 1.00 0.00 C ATOM 139 CG GLU A 9 22.063 35.429 28.383 1.00 0.00 C ATOM 140 CD GLU A 9 21.197 36.662 28.096 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.742 37.685 27.609 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.977 36.620 28.398 1.00 0.00 O1- ATOM 0 H GLU A 9 24.356 33.761 27.746 1.00 0.00 H new ATOM 0 HA GLU A 9 23.998 36.340 26.754 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.861 35.052 29.513 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.501 36.753 29.295 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.090 34.796 27.496 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.600 34.844 29.178 1.00 0.00 H new ATOM 149 N LEU A 10 26.703 36.079 28.663 1.00 0.00 N ATOM 150 CA LEU A 10 27.976 36.724 28.967 1.00 0.00 C ATOM 151 C LEU A 10 28.814 36.872 27.685 1.00 0.00 C ATOM 152 O LEU A 10 29.361 37.942 27.414 1.00 0.00 O ATOM 153 CB LEU A 10 28.646 35.886 30.079 1.00 0.00 C ATOM 154 CG LEU A 10 30.173 35.972 30.148 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.690 37.376 30.468 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.707 35.048 31.238 1.00 0.00 C ATOM 0 H LEU A 10 26.630 35.134 29.039 1.00 0.00 H new ATOM 0 HA LEU A 10 27.855 37.742 29.336 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.239 36.200 31.040 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.365 34.842 29.940 1.00 0.00 H new ATOM 0 HG LEU A 10 30.522 35.683 29.157 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.779 37.364 30.501 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.358 38.071 29.696 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.301 37.695 31.435 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.794 35.120 31.275 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.291 35.343 32.201 1.00 0.00 H new ATOM 0 HD23 LEU A 10 30.419 34.020 31.017 1.00 0.00 H new ATOM 168 N SER A 11 28.847 35.832 26.846 1.00 0.00 N ATOM 169 CA SER A 11 29.562 35.865 25.566 1.00 0.00 C ATOM 170 C SER A 11 29.073 36.996 24.649 1.00 0.00 C ATOM 171 O SER A 11 29.893 37.699 24.056 1.00 0.00 O ATOM 172 CB SER A 11 29.435 34.509 24.873 1.00 0.00 C ATOM 173 OG SER A 11 30.311 34.464 23.770 1.00 0.00 O ATOM 0 H SER A 11 28.380 34.945 27.034 1.00 0.00 H new ATOM 0 HA SER A 11 30.612 36.070 25.776 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.671 33.707 25.572 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.408 34.352 24.543 1.00 0.00 H new ATOM 0 HG SER A 11 30.232 33.594 23.325 1.00 0.00 H new ATOM 179 N CYS A 12 27.764 37.267 24.611 1.00 0.00 N ATOM 180 CA CYS A 12 27.195 38.391 23.855 1.00 0.00 C ATOM 181 C CYS A 12 27.333 39.739 24.587 1.00 0.00 C ATOM 182 O CYS A 12 27.608 40.756 23.949 1.00 0.00 O ATOM 183 CB CYS A 12 25.745 38.070 23.482 1.00 0.00 C ATOM 184 SG CYS A 12 25.582 36.532 22.540 1.00 0.00 S ATOM 0 H CYS A 12 27.066 36.712 25.105 1.00 0.00 H new ATOM 0 HA CYS A 12 27.772 38.513 22.939 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.149 37.998 24.392 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.335 38.893 22.897 1.00 0.00 H new ATOM 189 N ARG A 13 27.280 39.766 25.927 1.00 0.00 N ATOM 190 CA ARG A 13 27.591 40.966 26.733 1.00 0.00 C ATOM 191 C ARG A 13 29.028 41.459 26.523 1.00 0.00 C ATOM 192 O ARG A 13 29.268 42.663 26.577 1.00 0.00 O ATOM 193 CB ARG A 13 27.324 40.656 28.212 1.00 0.00 C ATOM 194 CG ARG A 13 27.177 41.910 29.090 1.00 0.00 C ATOM 195 CD ARG A 13 27.158 41.546 30.581 1.00 0.00 C ATOM 196 NE ARG A 13 26.174 40.489 30.889 1.00 0.00 N ATOM 197 CZ ARG A 13 26.400 39.306 31.425 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.557 38.923 31.877 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.424 38.454 31.513 1.00 0.00 N ATOM 0 H ARG A 13 27.020 38.955 26.489 1.00 0.00 H new ATOM 0 HA ARG A 13 26.943 41.778 26.403 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.415 40.060 28.291 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.140 40.046 28.599 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.001 42.595 28.891 1.00 0.00 H new ATOM 0 HG3 ARG A 13 26.257 42.434 28.829 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.151 41.214 30.884 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.927 42.436 31.167 1.00 0.00 H new ATOM 0 HE ARG A 13 25.203 40.699 30.659 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.358 39.553 31.828 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.664 37.992 32.281 1.00 0.00 H new ATOM 0 HH21 ARG A 13 24.497 38.704 31.170 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.585 37.535 31.925 1.00 0.00 H new ATOM 213 N SER A 14 29.971 40.564 26.211 1.00 0.00 N ATOM 214 CA SER A 14 31.349 40.930 25.823 1.00 0.00 C ATOM 215 C SER A 14 31.449 41.657 24.462 1.00 0.00 C ATOM 216 O SER A 14 32.480 42.267 24.161 1.00 0.00 O ATOM 217 CB SER A 14 32.261 39.697 25.855 1.00 0.00 C ATOM 218 OG SER A 14 32.138 38.928 24.676 1.00 0.00 O ATOM 0 H SER A 14 29.805 39.558 26.219 1.00 0.00 H new ATOM 0 HA SER A 14 31.689 41.653 26.565 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.297 40.013 25.977 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.011 39.081 26.719 1.00 0.00 H new ATOM 0 HG SER A 14 31.190 38.821 24.453 1.00 0.00 H new ATOM 224 N LEU A 15 30.382 41.621 23.652 1.00 0.00 N ATOM 225 CA LEU A 15 30.201 42.404 22.420 1.00 0.00 C ATOM 226 C LEU A 15 29.243 43.600 22.615 1.00 0.00 C ATOM 227 O LEU A 15 29.345 44.577 21.876 1.00 0.00 O ATOM 228 CB LEU A 15 29.675 41.473 21.309 1.00 0.00 C ATOM 229 CG LEU A 15 30.612 40.320 20.912 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.849 39.307 20.060 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.817 40.822 20.114 1.00 0.00 C ATOM 0 H LEU A 15 29.583 41.017 23.846 1.00 0.00 H new ATOM 0 HA LEU A 15 31.168 42.821 22.139 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.724 41.050 21.634 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.471 42.073 20.423 1.00 0.00 H new ATOM 0 HG LEU A 15 30.971 39.856 21.831 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.516 38.491 19.780 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.010 38.910 20.631 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.476 39.796 19.160 1.00 0.00 H new ATOM 0 HD21 LEU A 15 32.456 39.979 19.851 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.472 41.313 19.204 1.00 0.00 H new ATOM 0 HD23 LEU A 15 32.383 41.532 20.717 1.00 0.00 H new ATOM 243 N GLY A 16 28.331 43.540 23.596 1.00 0.00 N ATOM 244 CA GLY A 16 27.422 44.627 23.998 1.00 0.00 C ATOM 245 C GLY A 16 25.927 44.410 23.688 1.00 0.00 C ATOM 246 O GLY A 16 25.117 45.287 24.012 1.00 0.00 O ATOM 0 H GLY A 16 28.200 42.697 24.156 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.530 44.786 25.071 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.745 45.544 23.506 1.00 0.00 H new ATOM 250 N LEU A 17 25.550 43.255 23.126 1.00 0.00 N ATOM 251 CA LEU A 17 24.178 42.894 22.725 1.00 0.00 C ATOM 252 C LEU A 17 23.676 41.620 23.434 1.00 0.00 C ATOM 253 O LEU A 17 24.432 40.985 24.171 1.00 0.00 O ATOM 254 CB LEU A 17 24.078 42.846 21.185 1.00 0.00 C ATOM 255 CG LEU A 17 24.643 41.614 20.465 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.397 41.735 18.960 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.139 41.405 20.679 1.00 0.00 C ATOM 0 H LEU A 17 26.220 42.512 22.928 1.00 0.00 H new ATOM 0 HA LEU A 17 23.492 43.671 23.062 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.026 42.937 20.916 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.586 43.726 20.790 1.00 0.00 H new ATOM 0 HG LEU A 17 24.124 40.758 20.895 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.800 40.858 18.454 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.326 41.803 18.771 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.890 42.631 18.582 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.463 40.515 20.139 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.684 42.273 20.309 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.340 41.277 21.743 1.00 0.00 H new ATOM 269 N LEU A 18 22.393 41.289 23.276 1.00 0.00 N ATOM 270 CA LEU A 18 21.712 40.193 23.983 1.00 0.00 C ATOM 271 C LEU A 18 22.130 38.809 23.448 1.00 0.00 C ATOM 272 O LEU A 18 22.499 38.680 22.282 1.00 0.00 O ATOM 273 CB LEU A 18 20.192 40.443 23.863 1.00 0.00 C ATOM 274 CG LEU A 18 19.260 39.519 24.671 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.393 39.769 26.173 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.803 39.776 24.280 1.00 0.00 C ATOM 0 H LEU A 18 21.777 41.789 22.634 1.00 0.00 H new ATOM 0 HA LEU A 18 22.002 40.183 25.034 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.994 41.471 24.166 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.918 40.362 22.811 1.00 0.00 H new ATOM 0 HG LEU A 18 19.547 38.492 24.447 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.722 39.101 26.714 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.421 39.581 26.484 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.131 40.804 26.394 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.151 39.119 24.855 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.548 40.815 24.489 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.671 39.577 23.216 1.00 0.00 H new ATOM 288 N GLY A 19 22.033 37.761 24.272 1.00 0.00 N ATOM 289 CA GLY A 19 22.310 36.372 23.871 1.00 0.00 C ATOM 290 C GLY A 19 21.055 35.503 23.731 1.00 0.00 C ATOM 291 O GLY A 19 20.145 35.595 24.558 1.00 0.00 O ATOM 0 H GLY A 19 21.757 37.851 25.250 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.843 36.378 22.920 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.974 35.918 24.606 1.00 0.00 H new ATOM 295 N LYS A 20 21.034 34.616 22.724 1.00 0.00 N ATOM 296 CA LYS A 20 20.021 33.560 22.530 1.00 0.00 C ATOM 297 C LYS A 20 20.658 32.236 22.092 1.00 0.00 C ATOM 298 O LYS A 20 21.709 32.204 21.457 1.00 0.00 O ATOM 299 CB LYS A 20 18.960 33.987 21.497 1.00 0.00 C ATOM 300 CG LYS A 20 17.967 35.033 22.031 1.00 0.00 C ATOM 301 CD LYS A 20 16.832 35.330 21.033 1.00 0.00 C ATOM 302 CE LYS A 20 15.876 34.142 20.849 1.00 0.00 C ATOM 303 NZ LYS A 20 14.896 34.384 19.764 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.747 34.612 21.994 1.00 0.00 H new ATOM 0 HA LYS A 20 19.537 33.409 23.495 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.463 34.391 20.618 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.407 33.106 21.171 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.539 34.678 22.968 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.501 35.956 22.254 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.267 36.195 21.379 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.263 35.597 20.068 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.452 33.244 20.624 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.345 33.955 21.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.269 33.559 19.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.329 35.226 19.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.401 34.537 18.868 1.00 0.00 H new ATOM 317 N CYS A 21 19.991 31.133 22.406 1.00 0.00 N ATOM 318 CA CYS A 21 20.331 29.785 21.956 1.00 0.00 C ATOM 319 C CYS A 21 19.431 29.376 20.780 1.00 0.00 C ATOM 320 O CYS A 21 18.313 28.889 20.978 1.00 0.00 O ATOM 321 CB CYS A 21 20.168 28.839 23.143 1.00 0.00 C ATOM 322 SG CYS A 21 21.557 28.809 24.305 1.00 0.00 S ATOM 0 H CYS A 21 19.165 31.151 23.005 1.00 0.00 H new ATOM 0 HA CYS A 21 21.360 29.744 21.600 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.266 29.118 23.688 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.012 27.829 22.763 1.00 0.00 H new ATOM 327 N ILE A 22 19.914 29.570 19.550 1.00 0.00 N ATOM 328 CA ILE A 22 19.182 29.305 18.298 1.00 0.00 C ATOM 329 C ILE A 22 19.283 27.817 17.931 1.00 0.00 C ATOM 330 O ILE A 22 19.973 27.396 16.997 1.00 0.00 O ATOM 331 CB ILE A 22 19.641 30.270 17.186 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.622 31.755 17.634 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.798 30.110 15.907 1.00 0.00 C ATOM 334 CD1 ILE A 22 18.272 32.289 18.140 1.00 0.00 C ATOM 0 H ILE A 22 20.855 29.927 19.388 1.00 0.00 H new ATOM 0 HA ILE A 22 18.120 29.507 18.435 1.00 0.00 H new ATOM 0 HB ILE A 22 20.674 29.996 16.970 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.361 31.885 18.425 1.00 0.00 H new ATOM 0 HG13 ILE A 22 19.942 32.371 16.794 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.153 30.807 15.148 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.892 29.090 15.535 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.752 30.320 16.132 1.00 0.00 H new ATOM 0 HD11 ILE A 22 18.378 33.336 18.425 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.527 32.202 17.349 1.00 0.00 H new ATOM 0 HD13 ILE A 22 17.952 31.708 19.005 1.00 0.00 H new ATOM 346 N GLY A 23 18.619 27.023 18.765 1.00 0.00 N ATOM 347 CA GLY A 23 18.540 25.565 18.718 1.00 0.00 C ATOM 348 C GLY A 23 19.888 24.913 19.009 1.00 0.00 C ATOM 349 O GLY A 23 20.241 24.656 20.157 1.00 0.00 O ATOM 0 H GLY A 23 18.085 27.406 19.545 1.00 0.00 H new ATOM 0 HA2 GLY A 23 17.804 25.218 19.444 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.190 25.252 17.734 1.00 0.00 H new ATOM 353 N GLU A 24 20.640 24.646 17.948 1.00 0.00 N ATOM 354 CA GLU A 24 21.931 23.971 17.992 1.00 0.00 C ATOM 355 C GLU A 24 23.046 24.766 18.691 1.00 0.00 C ATOM 356 O GLU A 24 23.952 24.137 19.244 1.00 0.00 O ATOM 357 CB GLU A 24 22.353 23.625 16.555 1.00 0.00 C ATOM 358 CG GLU A 24 21.586 22.435 15.956 1.00 0.00 C ATOM 359 CD GLU A 24 20.111 22.693 15.615 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.718 23.844 15.309 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.335 21.705 15.601 1.00 0.00 O1- ATOM 0 H GLU A 24 20.358 24.902 17.002 1.00 0.00 H new ATOM 0 HA GLU A 24 21.796 23.075 18.598 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.203 24.499 15.921 1.00 0.00 H new ATOM 0 HB3 GLU A 24 23.420 23.402 16.543 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.099 22.117 15.048 1.00 0.00 H new ATOM 0 HG3 GLU A 24 21.637 21.604 16.659 1.00 0.00 H new ATOM 368 N GLU A 25 23.031 26.104 18.698 1.00 0.00 N ATOM 369 CA GLU A 25 24.148 26.908 19.229 1.00 0.00 C ATOM 370 C GLU A 25 23.759 28.327 19.692 1.00 0.00 C ATOM 371 O GLU A 25 22.668 28.831 19.420 1.00 0.00 O ATOM 372 CB GLU A 25 25.299 26.964 18.199 1.00 0.00 C ATOM 373 CG GLU A 25 25.053 27.854 16.972 1.00 0.00 C ATOM 374 CD GLU A 25 26.299 27.878 16.085 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.290 27.187 15.032 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.275 28.588 16.426 1.00 0.00 O1- ATOM 0 H GLU A 25 22.254 26.660 18.340 1.00 0.00 H new ATOM 0 HA GLU A 25 24.478 26.396 20.133 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.198 27.316 18.705 1.00 0.00 H new ATOM 0 HB3 GLU A 25 25.503 25.950 17.854 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.200 27.479 16.406 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.804 28.866 17.291 1.00 0.00 H new ATOM 383 N CYS A 26 24.683 28.984 20.399 1.00 0.00 N ATOM 384 CA CYS A 26 24.566 30.392 20.790 1.00 0.00 C ATOM 385 C CYS A 26 24.717 31.356 19.596 1.00 0.00 C ATOM 386 O CYS A 26 25.672 31.240 18.819 1.00 0.00 O ATOM 387 CB CYS A 26 25.649 30.693 21.832 1.00 0.00 C ATOM 388 SG CYS A 26 25.795 32.429 22.338 1.00 0.00 S ATOM 0 H CYS A 26 25.546 28.546 20.721 1.00 0.00 H new ATOM 0 HA CYS A 26 23.567 30.549 21.198 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.451 30.091 22.719 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.610 30.368 21.434 1.00 0.00 H new ATOM 393 N LYS A 27 23.809 32.336 19.484 1.00 0.00 N ATOM 394 CA LYS A 27 23.912 33.490 18.568 1.00 0.00 C ATOM 395 C LYS A 27 23.418 34.765 19.267 1.00 0.00 C ATOM 396 O LYS A 27 22.425 34.731 19.995 1.00 0.00 O ATOM 397 CB LYS A 27 23.138 33.253 17.252 1.00 0.00 C ATOM 398 CG LYS A 27 23.500 31.958 16.501 1.00 0.00 C ATOM 399 CD LYS A 27 22.820 31.903 15.126 1.00 0.00 C ATOM 400 CE LYS A 27 23.033 30.542 14.451 1.00 0.00 C ATOM 401 NZ LYS A 27 22.445 30.518 13.090 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.956 32.352 20.043 1.00 0.00 H new ATOM 0 HA LYS A 27 24.963 33.613 18.305 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.071 33.239 17.475 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.314 34.100 16.589 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.581 31.897 16.377 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.198 31.095 17.094 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.752 32.092 15.238 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.218 32.693 14.489 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.100 30.326 14.393 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.581 29.758 15.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.605 29.585 12.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.423 30.701 13.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.894 31.251 12.505 1.00 0.00 H new ATOM 415 N CYS A 28 24.103 35.890 19.065 1.00 0.00 N ATOM 416 CA CYS A 28 23.731 37.164 19.696 1.00 0.00 C ATOM 417 C CYS A 28 22.697 37.945 18.866 1.00 0.00 C ATOM 418 O CYS A 28 22.660 37.813 17.640 1.00 0.00 O ATOM 419 CB CYS A 28 24.986 37.994 19.989 1.00 0.00 C ATOM 420 SG CYS A 28 26.352 37.073 20.745 1.00 0.00 S ATOM 0 H CYS A 28 24.926 35.949 18.465 1.00 0.00 H new ATOM 0 HA CYS A 28 23.243 36.942 20.645 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.337 38.436 19.057 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.713 38.817 20.649 1.00 0.00 H new ATOM 425 N VAL A 29 21.874 38.780 19.505 1.00 0.00 N ATOM 426 CA VAL A 29 20.754 39.516 18.878 1.00 0.00 C ATOM 427 C VAL A 29 20.661 40.964 19.392 1.00 0.00 C ATOM 428 O VAL A 29 21.054 41.228 20.532 1.00 0.00 O ATOM 429 CB VAL A 29 19.409 38.773 19.072 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.437 37.358 18.479 1.00 0.00 C ATOM 431 CG2 VAL A 29 18.958 38.681 20.535 1.00 0.00 C ATOM 0 H VAL A 29 21.964 38.974 20.502 1.00 0.00 H new ATOM 0 HA VAL A 29 20.962 39.560 17.809 1.00 0.00 H new ATOM 0 HB VAL A 29 18.686 39.386 18.533 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.472 36.877 18.640 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.640 37.416 17.410 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.219 36.775 18.966 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.009 38.148 20.590 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.710 38.145 21.114 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.834 39.685 20.941 1.00 0.00 H new ATOM 441 N PRO A 30 20.140 41.921 18.597 1.00 0.00 N ATOM 442 CA PRO A 30 19.960 43.306 19.039 1.00 0.00 C ATOM 443 C PRO A 30 18.928 43.400 20.173 1.00 0.00 C ATOM 444 O PRO A 30 17.819 42.860 20.072 1.00 0.00 O ATOM 445 CB PRO A 30 19.531 44.086 17.791 1.00 0.00 C ATOM 446 CG PRO A 30 18.874 43.027 16.908 1.00 0.00 C ATOM 447 CD PRO A 30 19.692 41.775 17.216 1.00 0.00 C ATOM 0 HA PRO A 30 20.877 43.721 19.457 1.00 0.00 H new ATOM 0 HB2 PRO A 30 18.835 44.887 18.040 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.385 44.547 17.295 1.00 0.00 H new ATOM 0 HG2 PRO A 30 17.821 42.892 17.154 1.00 0.00 H new ATOM 0 HG3 PRO A 30 18.924 43.293 15.852 1.00 0.00 H new ATOM 0 HD2 PRO A 30 19.090 40.875 17.094 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.540 41.686 16.537 1.00 0.00 H new ATOM 455 N ALA A 31 19.285 44.095 21.256 1.00 0.00 N ATOM 456 CA ALA A 31 18.487 44.204 22.481 1.00 0.00 C ATOM 457 C ALA A 31 17.244 45.088 22.322 1.00 0.00 C ATOM 458 O ALA A 31 17.325 46.170 21.690 1.00 0.00 O ATOM 459 CB ALA A 31 19.394 44.692 23.622 1.00 0.00 C ATOM 460 OXT ALA A 31 16.197 44.742 22.904 1.00 0.00 O1- ATOM 0 H ALA A 31 20.162 44.613 21.307 1.00 0.00 H new ATOM 0 HA ALA A 31 18.096 43.215 22.719 1.00 0.00 H new ATOM 0 HB1 ALA A 31 18.811 44.777 24.539 1.00 0.00 H new ATOM 0 HB2 ALA A 31 20.205 43.979 23.772 1.00 0.00 H new ATOM 0 HB3 ALA A 31 19.810 45.666 23.365 1.00 0.00 H new TER 466 ALA A 31