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 ALA N :NH3+ 136:sc= 0.0152 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.321 K(o=0.32,f=-5.8!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0207) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.484 30.569 19.763 1.00 0.00 N ATOM 2 CA ALA A 1 15.604 31.569 18.684 1.00 0.00 C ATOM 3 C ALA A 1 16.438 31.025 17.524 1.00 0.00 C ATOM 4 O ALA A 1 17.458 30.372 17.762 1.00 0.00 O ATOM 5 CB ALA A 1 16.211 32.879 19.203 1.00 0.00 C ATOM 0 H1 ALA A 1 15.630 31.032 20.683 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.536 30.142 19.737 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.201 29.827 19.630 1.00 0.00 H new ATOM 0 HA ALA A 1 14.598 31.779 18.321 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.286 33.595 18.384 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.574 33.290 19.987 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.204 32.685 19.607 1.00 0.00 H new ATOM 13 N PHE A 2 16.077 31.325 16.271 1.00 0.00 N ATOM 14 CA PHE A 2 16.926 31.040 15.102 1.00 0.00 C ATOM 15 C PHE A 2 18.243 31.835 15.125 1.00 0.00 C ATOM 16 O PHE A 2 18.284 32.993 15.556 1.00 0.00 O ATOM 17 CB PHE A 2 16.188 31.348 13.792 1.00 0.00 C ATOM 18 CG PHE A 2 14.950 30.513 13.552 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.036 29.287 12.867 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.705 30.964 14.020 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.876 28.520 12.651 1.00 0.00 C ATOM 22 CE2 PHE A 2 12.556 30.185 13.837 1.00 0.00 C ATOM 23 CZ PHE A 2 12.637 28.963 13.144 1.00 0.00 C ATOM 0 H PHE A 2 15.190 31.771 16.036 1.00 0.00 H new ATOM 0 HA PHE A 2 17.161 29.977 15.154 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.906 32.401 13.789 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.876 31.200 12.960 1.00 0.00 H new ATOM 0 HD1 PHE A 2 15.991 28.935 12.507 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.633 31.917 14.524 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.938 27.590 12.106 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.607 30.522 14.228 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.749 28.367 12.991 1.00 0.00 H new ATOM 33 N CYS A 3 19.311 31.234 14.599 1.00 0.00 N ATOM 34 CA CYS A 3 20.590 31.910 14.362 1.00 0.00 C ATOM 35 C CYS A 3 20.498 32.838 13.137 1.00 0.00 C ATOM 36 O CYS A 3 19.911 32.466 12.113 1.00 0.00 O ATOM 37 CB CYS A 3 21.688 30.845 14.229 1.00 0.00 C ATOM 38 SG CYS A 3 23.411 31.397 14.056 1.00 0.00 S ATOM 0 H CYS A 3 19.314 30.252 14.322 1.00 0.00 H new ATOM 0 HA CYS A 3 20.844 32.555 15.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.633 30.200 15.106 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.449 30.228 13.363 1.00 0.00 H new ATOM 43 N ASN A 4 21.070 34.037 13.237 1.00 0.00 N ATOM 44 CA ASN A 4 21.246 34.983 12.138 1.00 0.00 C ATOM 45 C ASN A 4 22.706 34.940 11.670 1.00 0.00 C ATOM 46 O ASN A 4 23.614 35.275 12.433 1.00 0.00 O ATOM 47 CB ASN A 4 20.855 36.367 12.665 1.00 0.00 C ATOM 48 CG ASN A 4 20.872 37.446 11.606 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.879 37.703 10.964 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.759 38.111 11.414 1.00 0.00 N ATOM 0 H ASN A 4 21.438 34.389 14.121 1.00 0.00 H new ATOM 0 HA ASN A 4 20.621 34.736 11.280 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.857 36.312 13.100 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.537 36.647 13.468 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.724 38.857 10.719 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.928 37.883 11.959 1.00 0.00 H new ATOM 57 N LEU A 5 22.952 34.558 10.416 1.00 0.00 N ATOM 58 CA LEU A 5 24.321 34.396 9.924 1.00 0.00 C ATOM 59 C LEU A 5 25.060 35.734 9.843 1.00 0.00 C ATOM 60 O LEU A 5 26.226 35.802 10.220 1.00 0.00 O ATOM 61 CB LEU A 5 24.310 33.650 8.584 1.00 0.00 C ATOM 62 CG LEU A 5 25.710 33.424 7.974 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.618 32.589 8.880 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.573 32.693 6.641 1.00 0.00 C ATOM 0 H LEU A 5 22.227 34.356 9.727 1.00 0.00 H new ATOM 0 HA LEU A 5 24.878 33.792 10.640 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.826 32.683 8.723 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.703 34.211 7.874 1.00 0.00 H new ATOM 0 HG LEU A 5 26.162 34.408 7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.590 32.461 8.403 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.747 33.099 9.835 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.165 31.612 9.049 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.561 32.533 6.210 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.088 31.730 6.802 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.972 33.292 5.957 1.00 0.00 H new ATOM 76 N ARG A 6 24.378 36.816 9.450 1.00 0.00 N ATOM 77 CA ARG A 6 24.951 38.169 9.388 1.00 0.00 C ATOM 78 C ARG A 6 25.413 38.634 10.778 1.00 0.00 C ATOM 79 O ARG A 6 26.516 39.171 10.901 1.00 0.00 O ATOM 80 CB ARG A 6 23.909 39.103 8.735 1.00 0.00 C ATOM 81 CG ARG A 6 24.480 40.324 7.991 1.00 0.00 C ATOM 82 CD ARG A 6 25.097 41.433 8.851 1.00 0.00 C ATOM 83 NE ARG A 6 24.168 41.937 9.877 1.00 0.00 N ATOM 84 CZ ARG A 6 24.316 43.017 10.619 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.291 43.869 10.487 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.437 43.269 11.536 1.00 0.00 N ATOM 0 H ARG A 6 23.400 36.778 9.162 1.00 0.00 H new ATOM 0 HA ARG A 6 25.850 38.184 8.772 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.314 38.519 8.033 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.230 39.458 9.510 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.241 39.972 7.294 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.680 40.763 7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.997 41.054 9.336 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.405 42.258 8.208 1.00 0.00 H new ATOM 0 HE ARG A 6 23.319 41.392 10.030 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.004 43.721 9.773 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.342 44.684 11.098 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.648 42.637 11.674 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.534 44.099 12.121 1.00 0.00 H new ATOM 100 N ARG A 7 24.624 38.359 11.829 1.00 0.00 N ATOM 101 CA ARG A 7 24.958 38.675 13.234 1.00 0.00 C ATOM 102 C ARG A 7 25.993 37.732 13.856 1.00 0.00 C ATOM 103 O ARG A 7 26.802 38.172 14.676 1.00 0.00 O ATOM 104 CB ARG A 7 23.654 38.689 14.048 1.00 0.00 C ATOM 105 CG ARG A 7 23.776 39.447 15.380 1.00 0.00 C ATOM 106 CD ARG A 7 22.417 39.853 15.973 1.00 0.00 C ATOM 107 NE ARG A 7 21.525 38.704 16.224 1.00 0.00 N ATOM 108 CZ ARG A 7 20.408 38.372 15.601 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.938 39.007 14.567 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.736 37.348 16.028 1.00 0.00 N ATOM 0 H ARG A 7 23.718 37.902 11.728 1.00 0.00 H new ATOM 0 HA ARG A 7 25.434 39.655 13.252 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.865 39.145 13.450 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.348 37.662 14.249 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.307 38.822 16.099 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.380 40.341 15.228 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.581 40.388 16.908 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.923 40.546 15.292 1.00 0.00 H new ATOM 0 HE ARG A 7 21.809 38.082 16.981 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.439 39.813 14.192 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.069 38.699 14.131 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.072 36.816 16.831 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.871 37.075 15.561 1.00 0.00 H new ATOM 124 N CYS A 8 26.000 36.465 13.446 1.00 0.00 N ATOM 125 CA CYS A 8 27.031 35.488 13.815 1.00 0.00 C ATOM 126 C CYS A 8 28.400 35.858 13.219 1.00 0.00 C ATOM 127 O CYS A 8 29.397 35.952 13.934 1.00 0.00 O ATOM 128 CB CYS A 8 26.564 34.100 13.352 1.00 0.00 C ATOM 129 SG CYS A 8 27.787 32.770 13.478 1.00 0.00 S ATOM 0 H CYS A 8 25.278 36.079 12.837 1.00 0.00 H new ATOM 0 HA CYS A 8 27.165 35.485 14.897 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.689 33.819 13.937 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.242 34.174 12.313 1.00 0.00 H new ATOM 134 N GLU A 9 28.435 36.170 11.921 1.00 0.00 N ATOM 135 CA GLU A 9 29.640 36.567 11.189 1.00 0.00 C ATOM 136 C GLU A 9 30.305 37.803 11.803 1.00 0.00 C ATOM 137 O GLU A 9 31.531 37.844 11.877 1.00 0.00 O ATOM 138 CB GLU A 9 29.278 36.828 9.718 1.00 0.00 C ATOM 139 CG GLU A 9 29.089 35.538 8.901 1.00 0.00 C ATOM 140 CD GLU A 9 30.326 35.167 8.075 1.00 0.00 C ATOM 141 OE1 GLU A 9 31.470 35.427 8.518 1.00 0.00 O ATOM 142 OE2 GLU A 9 30.149 34.639 6.948 1.00 0.00 O1- ATOM 0 H GLU A 9 27.601 36.153 11.333 1.00 0.00 H new ATOM 0 HA GLU A 9 30.361 35.752 11.254 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.360 37.415 9.675 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.063 37.429 9.259 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.851 34.717 9.578 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.236 35.659 8.234 1.00 0.00 H new ATOM 149 N LEU A 10 29.524 38.765 12.308 1.00 0.00 N ATOM 150 CA LEU A 10 30.026 39.948 13.005 1.00 0.00 C ATOM 151 C LEU A 10 30.736 39.601 14.331 1.00 0.00 C ATOM 152 O LEU A 10 31.805 40.139 14.617 1.00 0.00 O ATOM 153 CB LEU A 10 28.836 40.909 13.187 1.00 0.00 C ATOM 154 CG LEU A 10 29.174 42.224 13.908 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.171 43.075 13.119 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.899 43.043 14.113 1.00 0.00 C ATOM 0 H LEU A 10 28.507 38.740 12.241 1.00 0.00 H new ATOM 0 HA LEU A 10 30.802 40.433 12.413 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.424 41.145 12.206 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.054 40.395 13.746 1.00 0.00 H new ATOM 0 HG LEU A 10 29.626 41.958 14.864 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.379 43.994 13.667 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.097 42.517 12.981 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.748 43.322 12.145 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.143 43.974 14.624 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.451 43.267 13.145 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.193 42.472 14.716 1.00 0.00 H new ATOM 168 N SER A 11 30.203 38.647 15.106 1.00 0.00 N ATOM 169 CA SER A 11 30.852 38.173 16.344 1.00 0.00 C ATOM 170 C SER A 11 32.215 37.533 16.058 1.00 0.00 C ATOM 171 O SER A 11 33.182 37.757 16.790 1.00 0.00 O ATOM 172 CB SER A 11 29.957 37.173 17.092 1.00 0.00 C ATOM 173 OG SER A 11 30.498 36.874 18.370 1.00 0.00 O ATOM 0 H SER A 11 29.318 38.183 14.899 1.00 0.00 H new ATOM 0 HA SER A 11 31.008 39.048 16.975 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.955 37.587 17.204 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.860 36.257 16.509 1.00 0.00 H new ATOM 0 HG SER A 11 29.914 36.237 18.832 1.00 0.00 H new ATOM 179 N CYS A 12 32.324 36.783 14.959 1.00 0.00 N ATOM 180 CA CYS A 12 33.577 36.151 14.553 1.00 0.00 C ATOM 181 C CYS A 12 34.547 37.183 13.955 1.00 0.00 C ATOM 182 O CYS A 12 35.748 37.141 14.234 1.00 0.00 O ATOM 183 CB CYS A 12 33.255 35.013 13.581 1.00 0.00 C ATOM 184 SG CYS A 12 32.034 33.820 14.194 1.00 0.00 S ATOM 0 H CYS A 12 31.545 36.598 14.327 1.00 0.00 H new ATOM 0 HA CYS A 12 34.086 35.732 15.421 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.888 35.442 12.649 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.177 34.481 13.346 1.00 0.00 H new ATOM 189 N ARG A 13 34.025 38.173 13.217 1.00 0.00 N ATOM 190 CA ARG A 13 34.805 39.295 12.656 1.00 0.00 C ATOM 191 C ARG A 13 35.440 40.162 13.739 1.00 0.00 C ATOM 192 O ARG A 13 36.546 40.655 13.537 1.00 0.00 O ATOM 193 CB ARG A 13 33.920 40.135 11.724 1.00 0.00 C ATOM 194 CG ARG A 13 34.729 41.111 10.846 1.00 0.00 C ATOM 195 CD ARG A 13 33.822 41.898 9.889 1.00 0.00 C ATOM 196 NE ARG A 13 33.111 40.993 8.969 1.00 0.00 N ATOM 197 CZ ARG A 13 31.817 40.761 8.909 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.937 41.533 9.468 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.349 39.728 8.280 1.00 0.00 N ATOM 0 H ARG A 13 33.032 38.221 12.987 1.00 0.00 H new ATOM 0 HA ARG A 13 35.627 38.870 12.080 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.343 39.469 11.082 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.205 40.700 12.322 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.276 41.806 11.483 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.470 40.555 10.271 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.100 42.479 10.463 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.420 42.607 9.317 1.00 0.00 H new ATOM 0 HE ARG A 13 33.690 40.486 8.299 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.238 42.361 9.981 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.944 41.312 9.394 1.00 0.00 H new ATOM 0 HH21 ARG A 13 31.987 39.078 7.821 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.343 39.565 8.245 1.00 0.00 H new ATOM 213 N SER A 14 34.809 40.286 14.910 1.00 0.00 N ATOM 214 CA SER A 14 35.418 40.935 16.081 1.00 0.00 C ATOM 215 C SER A 14 36.720 40.249 16.530 1.00 0.00 C ATOM 216 O SER A 14 37.654 40.919 16.964 1.00 0.00 O ATOM 217 CB SER A 14 34.396 41.002 17.221 1.00 0.00 C ATOM 218 OG SER A 14 34.883 41.819 18.268 1.00 0.00 O ATOM 0 H SER A 14 33.864 39.941 15.076 1.00 0.00 H new ATOM 0 HA SER A 14 35.700 41.948 15.793 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.452 41.400 16.849 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.194 39.999 17.597 1.00 0.00 H new ATOM 0 HG SER A 14 34.221 41.855 18.990 1.00 0.00 H new ATOM 224 N LEU A 15 36.821 38.926 16.364 1.00 0.00 N ATOM 225 CA LEU A 15 38.040 38.141 16.623 1.00 0.00 C ATOM 226 C LEU A 15 38.993 38.118 15.410 1.00 0.00 C ATOM 227 O LEU A 15 40.210 38.007 15.575 1.00 0.00 O ATOM 228 CB LEU A 15 37.645 36.697 16.986 1.00 0.00 C ATOM 229 CG LEU A 15 36.526 36.517 18.022 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.237 35.028 18.209 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.903 37.118 19.378 1.00 0.00 C ATOM 0 H LEU A 15 36.041 38.355 16.038 1.00 0.00 H new ATOM 0 HA LEU A 15 38.570 38.617 17.448 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.343 36.189 16.070 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.534 36.186 17.356 1.00 0.00 H new ATOM 0 HG LEU A 15 35.645 37.038 17.648 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.443 34.901 18.945 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.924 34.596 17.259 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.138 34.523 18.558 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.084 36.969 20.082 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.800 36.628 19.756 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.093 38.185 19.263 1.00 0.00 H new ATOM 243 N GLY A 16 38.435 38.196 14.196 1.00 0.00 N ATOM 244 CA GLY A 16 39.146 38.152 12.911 1.00 0.00 C ATOM 245 C GLY A 16 39.074 36.800 12.189 1.00 0.00 C ATOM 246 O GLY A 16 39.848 36.558 11.262 1.00 0.00 O ATOM 0 H GLY A 16 37.427 38.296 14.076 1.00 0.00 H new ATOM 0 HA2 GLY A 16 38.736 38.921 12.257 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.193 38.403 13.081 1.00 0.00 H new ATOM 250 N LEU A 17 38.145 35.925 12.586 1.00 0.00 N ATOM 251 CA LEU A 17 37.810 34.661 11.913 1.00 0.00 C ATOM 252 C LEU A 17 36.387 34.731 11.333 1.00 0.00 C ATOM 253 O LEU A 17 35.640 35.663 11.631 1.00 0.00 O ATOM 254 CB LEU A 17 38.077 33.442 12.823 1.00 0.00 C ATOM 255 CG LEU A 17 37.785 33.557 14.335 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.577 32.166 14.936 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.965 34.147 15.113 1.00 0.00 C ATOM 0 H LEU A 17 37.580 36.083 13.421 1.00 0.00 H new ATOM 0 HA LEU A 17 38.476 34.514 11.063 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.490 32.609 12.437 1.00 0.00 H new ATOM 0 HB3 LEU A 17 39.127 33.171 12.710 1.00 0.00 H new ATOM 0 HG LEU A 17 36.906 34.196 14.418 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.372 32.257 16.003 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.734 31.680 14.445 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.477 31.568 14.790 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.710 34.207 16.171 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.840 33.509 14.986 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.187 35.145 14.736 1.00 0.00 H new ATOM 269 N LEU A 18 36.027 33.811 10.440 1.00 0.00 N ATOM 270 CA LEU A 18 34.706 33.805 9.784 1.00 0.00 C ATOM 271 C LEU A 18 33.668 33.060 10.632 1.00 0.00 C ATOM 272 O LEU A 18 34.031 32.315 11.547 1.00 0.00 O ATOM 273 CB LEU A 18 34.820 33.261 8.346 1.00 0.00 C ATOM 274 CG LEU A 18 35.707 34.143 7.447 1.00 0.00 C ATOM 275 CD1 LEU A 18 36.162 33.373 6.209 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.999 35.422 7.002 1.00 0.00 C ATOM 0 H LEU A 18 36.636 33.047 10.146 1.00 0.00 H new ATOM 0 HA LEU A 18 34.346 34.831 9.704 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.229 32.251 8.375 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.824 33.189 7.909 1.00 0.00 H new ATOM 0 HG LEU A 18 36.571 34.422 8.051 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.787 34.016 5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.734 32.497 6.515 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.290 33.055 5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 18 35.668 36.007 6.371 1.00 0.00 H new ATOM 0 HD22 LEU A 18 34.102 35.164 6.439 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.722 36.008 7.878 1.00 0.00 H new ATOM 288 N GLY A 19 32.387 33.286 10.337 1.00 0.00 N ATOM 289 CA GLY A 19 31.246 32.719 11.077 1.00 0.00 C ATOM 290 C GLY A 19 30.385 31.726 10.292 1.00 0.00 C ATOM 291 O GLY A 19 30.403 31.709 9.055 1.00 0.00 O ATOM 0 H GLY A 19 32.102 33.882 9.560 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.625 32.220 11.969 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.611 33.538 11.415 1.00 0.00 H new ATOM 295 N LYS A 20 29.627 30.892 11.019 1.00 0.00 N ATOM 296 CA LYS A 20 28.723 29.862 10.485 1.00 0.00 C ATOM 297 C LYS A 20 27.618 29.538 11.510 1.00 0.00 C ATOM 298 O LYS A 20 27.913 29.322 12.682 1.00 0.00 O ATOM 299 CB LYS A 20 29.606 28.646 10.129 1.00 0.00 C ATOM 300 CG LYS A 20 28.944 27.597 9.229 1.00 0.00 C ATOM 301 CD LYS A 20 28.244 26.497 10.028 1.00 0.00 C ATOM 302 CE LYS A 20 27.645 25.431 9.099 1.00 0.00 C ATOM 303 NZ LYS A 20 28.676 24.595 8.434 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.627 30.918 12.039 1.00 0.00 H new ATOM 0 HA LYS A 20 28.196 30.195 9.591 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.509 29.006 9.636 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.919 28.162 11.054 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.219 28.086 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.699 27.148 8.584 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.955 26.031 10.710 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.455 26.934 10.640 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.980 24.788 9.675 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.036 25.920 8.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.213 23.831 7.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.233 25.184 7.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.306 24.184 9.152 1.00 0.00 H new ATOM 317 N CYS A 21 26.351 29.485 11.091 1.00 0.00 N ATOM 318 CA CYS A 21 25.230 29.038 11.935 1.00 0.00 C ATOM 319 C CYS A 21 25.018 27.518 11.815 1.00 0.00 C ATOM 320 O CYS A 21 24.792 27.007 10.710 1.00 0.00 O ATOM 321 CB CYS A 21 23.935 29.759 11.536 1.00 0.00 C ATOM 322 SG CYS A 21 23.757 31.489 12.048 1.00 0.00 S ATOM 0 H CYS A 21 26.068 29.753 10.148 1.00 0.00 H new ATOM 0 HA CYS A 21 25.480 29.281 12.968 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.846 29.717 10.450 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.096 29.197 11.946 1.00 0.00 H new ATOM 327 N ILE A 22 25.046 26.800 12.943 1.00 0.00 N ATOM 328 CA ILE A 22 24.880 25.344 13.008 1.00 0.00 C ATOM 329 C ILE A 22 24.025 24.922 14.214 1.00 0.00 C ATOM 330 O ILE A 22 24.383 25.130 15.373 1.00 0.00 O ATOM 331 CB ILE A 22 26.263 24.662 12.949 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.104 23.135 12.830 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.190 25.037 14.120 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.382 22.472 12.315 1.00 0.00 C ATOM 0 H ILE A 22 25.188 27.226 13.859 1.00 0.00 H new ATOM 0 HA ILE A 22 24.319 25.002 12.139 1.00 0.00 H new ATOM 0 HB ILE A 22 26.756 25.042 12.054 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.845 22.719 13.804 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.278 22.906 12.156 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.143 24.519 14.010 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.360 26.114 14.119 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.724 24.744 15.061 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.230 21.395 12.245 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.626 22.869 11.330 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.202 22.679 13.003 1.00 0.00 H new ATOM 346 N GLY A 23 22.865 24.325 13.951 1.00 0.00 N ATOM 347 CA GLY A 23 21.921 23.914 14.999 1.00 0.00 C ATOM 348 C GLY A 23 21.256 25.095 15.719 1.00 0.00 C ATOM 349 O GLY A 23 20.979 25.024 16.917 1.00 0.00 O ATOM 0 H GLY A 23 22.548 24.110 13.005 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.148 23.287 14.555 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.447 23.301 15.731 1.00 0.00 H new ATOM 353 N GLU A 24 21.032 26.202 15.009 1.00 0.00 N ATOM 354 CA GLU A 24 20.500 27.476 15.518 1.00 0.00 C ATOM 355 C GLU A 24 21.363 28.156 16.587 1.00 0.00 C ATOM 356 O GLU A 24 20.863 28.927 17.411 1.00 0.00 O ATOM 357 CB GLU A 24 18.999 27.407 15.868 1.00 0.00 C ATOM 358 CG GLU A 24 18.100 26.910 14.726 1.00 0.00 C ATOM 359 CD GLU A 24 18.430 27.552 13.372 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.664 28.779 13.303 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.507 26.807 12.361 1.00 0.00 O1- ATOM 0 H GLU A 24 21.226 26.240 14.008 1.00 0.00 H new ATOM 0 HA GLU A 24 20.571 28.159 14.672 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.869 26.750 16.728 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.664 28.399 16.172 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.197 25.828 14.641 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.059 27.118 14.975 1.00 0.00 H new ATOM 368 N LYS A 25 22.679 27.931 16.541 1.00 0.00 N ATOM 369 CA LYS A 25 23.674 28.689 17.306 1.00 0.00 C ATOM 370 C LYS A 25 24.930 28.938 16.468 1.00 0.00 C ATOM 371 O LYS A 25 25.195 28.229 15.496 1.00 0.00 O ATOM 372 CB LYS A 25 23.907 28.052 18.687 1.00 0.00 C ATOM 373 CG LYS A 25 24.536 26.649 18.738 1.00 0.00 C ATOM 374 CD LYS A 25 26.062 26.622 18.557 1.00 0.00 C ATOM 375 CE LYS A 25 26.628 25.379 19.256 1.00 0.00 C ATOM 376 NZ LYS A 25 28.106 25.360 19.239 1.00 0.00 N1+ ATOM 0 H LYS A 25 23.091 27.202 15.959 1.00 0.00 H new ATOM 0 HA LYS A 25 23.293 29.686 17.529 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.544 28.725 19.262 1.00 0.00 H new ATOM 0 HB3 LYS A 25 22.946 28.006 19.200 1.00 0.00 H new ATOM 0 HG2 LYS A 25 24.289 26.190 19.695 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.081 26.033 17.962 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.315 26.605 17.497 1.00 0.00 H new ATOM 0 HD3 LYS A 25 26.507 27.525 18.976 1.00 0.00 H new ATOM 0 HE2 LYS A 25 26.277 25.351 20.287 1.00 0.00 H new ATOM 0 HE3 LYS A 25 26.248 24.483 18.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 28.448 24.504 19.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 28.442 25.360 18.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 28.470 26.202 19.729 1.00 0.00 H new ATOM 390 N CYS A 26 25.650 30.003 16.792 1.00 0.00 N ATOM 391 CA CYS A 26 26.797 30.471 16.022 1.00 0.00 C ATOM 392 C CYS A 26 28.086 29.715 16.378 1.00 0.00 C ATOM 393 O CYS A 26 28.320 29.377 17.540 1.00 0.00 O ATOM 394 CB CYS A 26 26.952 31.975 16.283 1.00 0.00 C ATOM 395 SG CYS A 26 28.329 32.790 15.437 1.00 0.00 S ATOM 0 H CYS A 26 25.451 30.577 17.611 1.00 0.00 H new ATOM 0 HA CYS A 26 26.622 30.281 14.963 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.027 32.472 15.990 1.00 0.00 H new ATOM 0 HB3 CYS A 26 27.070 32.127 17.356 1.00 0.00 H new ATOM 400 N GLU A 27 28.942 29.483 15.387 1.00 0.00 N ATOM 401 CA GLU A 27 30.325 29.039 15.568 1.00 0.00 C ATOM 402 C GLU A 27 31.257 29.851 14.660 1.00 0.00 C ATOM 403 O GLU A 27 30.842 30.362 13.614 1.00 0.00 O ATOM 404 CB GLU A 27 30.484 27.520 15.385 1.00 0.00 C ATOM 405 CG GLU A 27 30.413 26.999 13.940 1.00 0.00 C ATOM 406 CD GLU A 27 30.914 25.552 13.799 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.027 24.801 14.801 1.00 0.00 O ATOM 408 OE2 GLU A 27 31.245 25.150 12.659 1.00 0.00 O1- ATOM 0 H GLU A 27 28.687 29.602 14.406 1.00 0.00 H new ATOM 0 HA GLU A 27 30.614 29.231 16.601 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.443 27.222 15.810 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.709 27.022 15.967 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.383 27.057 13.589 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.007 27.648 13.296 1.00 0.00 H new ATOM 415 N CYS A 28 32.520 29.951 15.062 1.00 0.00 N ATOM 416 CA CYS A 28 33.565 30.630 14.302 1.00 0.00 C ATOM 417 C CYS A 28 34.662 29.638 13.881 1.00 0.00 C ATOM 418 O CYS A 28 34.848 28.597 14.519 1.00 0.00 O ATOM 419 CB CYS A 28 34.119 31.810 15.113 1.00 0.00 C ATOM 420 SG CYS A 28 32.913 32.965 15.819 1.00 0.00 S ATOM 0 H CYS A 28 32.853 29.555 15.941 1.00 0.00 H new ATOM 0 HA CYS A 28 33.140 31.035 13.383 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.720 31.408 15.929 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.793 32.376 14.470 1.00 0.00 H new ATOM 425 N VAL A 29 35.393 29.955 12.807 1.00 0.00 N ATOM 426 CA VAL A 29 36.414 29.067 12.212 1.00 0.00 C ATOM 427 C VAL A 29 37.866 29.544 12.425 1.00 0.00 C ATOM 428 O VAL A 29 38.389 30.308 11.607 1.00 0.00 O ATOM 429 CB VAL A 29 36.119 28.801 10.724 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.935 27.837 10.576 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.814 30.059 9.891 1.00 0.00 C ATOM 0 H VAL A 29 35.296 30.844 12.316 1.00 0.00 H new ATOM 0 HA VAL A 29 36.339 28.125 12.756 1.00 0.00 H new ATOM 0 HB VAL A 29 37.042 28.372 10.334 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.740 27.660 9.518 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.172 26.892 11.065 1.00 0.00 H new ATOM 0 HG13 VAL A 29 34.050 28.273 11.040 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.619 29.773 8.857 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.938 30.562 10.299 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.669 30.734 9.925 1.00 0.00 H new ATOM 441 N PRO A 30 38.563 29.091 13.485 1.00 0.00 N ATOM 442 CA PRO A 30 39.995 29.328 13.661 1.00 0.00 C ATOM 443 C PRO A 30 40.800 28.397 12.734 1.00 0.00 C ATOM 444 O PRO A 30 41.221 27.307 13.125 1.00 0.00 O ATOM 445 CB PRO A 30 40.259 29.083 15.151 1.00 0.00 C ATOM 446 CG PRO A 30 39.223 28.024 15.521 1.00 0.00 C ATOM 447 CD PRO A 30 38.029 28.370 14.634 1.00 0.00 C ATOM 0 HA PRO A 30 40.305 30.337 13.389 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.275 28.730 15.327 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.131 29.993 15.737 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.591 27.017 15.325 1.00 0.00 H new ATOM 0 HG3 PRO A 30 38.964 28.068 16.579 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.507 27.467 14.317 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.308 28.982 15.175 1.00 0.00 H new ATOM 455 N TYR A 31 41.025 28.826 11.487 1.00 0.00 N ATOM 456 CA TYR A 31 41.834 28.115 10.477 1.00 0.00 C ATOM 457 C TYR A 31 43.272 27.865 10.934 1.00 0.00 C ATOM 458 O TYR A 31 43.830 26.801 10.571 1.00 0.00 O ATOM 459 CB TYR A 31 41.821 28.890 9.143 1.00 0.00 C ATOM 460 CG TYR A 31 40.485 29.054 8.432 1.00 0.00 C ATOM 461 CD1 TYR A 31 39.410 28.175 8.680 1.00 0.00 C ATOM 462 CD2 TYR A 31 40.338 30.068 7.462 1.00 0.00 C ATOM 463 CE1 TYR A 31 38.210 28.303 7.961 1.00 0.00 C ATOM 464 CE2 TYR A 31 39.125 30.216 6.757 1.00 0.00 C ATOM 465 CZ TYR A 31 38.059 29.324 7.008 1.00 0.00 C ATOM 466 OH TYR A 31 36.876 29.429 6.355 1.00 0.00 O ATOM 467 OXT TYR A 31 43.839 28.713 11.655 1.00 0.00 O1- ATOM 0 H TYR A 31 40.640 29.703 11.137 1.00 0.00 H new ATOM 0 HA TYR A 31 41.376 27.136 10.336 1.00 0.00 H new ATOM 0 HB2 TYR A 31 42.226 29.885 9.329 1.00 0.00 H new ATOM 0 HB3 TYR A 31 42.506 28.390 8.458 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.510 27.400 9.426 1.00 0.00 H new ATOM 0 HD2 TYR A 31 41.161 30.737 7.257 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.399 27.613 8.142 1.00 0.00 H new ATOM 0 HE2 TYR A 31 39.012 31.007 6.030 1.00 0.00 H new ATOM 0 HH TYR A 31 36.915 30.180 5.727 1.00 0.00 H new TER 477 TYR A 31