USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ 133:sc= 0.0446 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.769 K(o=0.77,f=-6.9!) USER MOD Single : A 11 SER OG : rot 60:sc= 1.27 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 165:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.663 19.649 20.385 1.00 0.00 N ATOM 2 CA ALA A 1 20.428 20.861 21.191 1.00 0.00 C ATOM 3 C ALA A 1 21.085 22.083 20.551 1.00 0.00 C ATOM 4 O ALA A 1 22.084 21.960 19.839 1.00 0.00 O ATOM 5 CB ALA A 1 20.923 20.680 22.633 1.00 0.00 C ATOM 0 H1 ALA A 1 20.970 18.873 21.006 1.00 0.00 H new ATOM 0 H2 ALA A 1 19.783 19.378 19.901 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.402 19.840 19.679 1.00 0.00 H new ATOM 0 HA ALA A 1 19.351 21.027 21.222 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.734 21.592 23.200 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.394 19.848 23.098 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.993 20.471 22.627 1.00 0.00 H new ATOM 13 N PHE A 2 20.555 23.269 20.842 1.00 0.00 N ATOM 14 CA PHE A 2 21.088 24.579 20.484 1.00 0.00 C ATOM 15 C PHE A 2 20.963 25.492 21.730 1.00 0.00 C ATOM 16 O PHE A 2 20.148 25.203 22.612 1.00 0.00 O ATOM 17 CB PHE A 2 20.338 25.040 19.220 1.00 0.00 C ATOM 18 CG PHE A 2 20.153 26.525 19.172 1.00 0.00 C ATOM 19 CD1 PHE A 2 21.181 27.348 18.689 1.00 0.00 C ATOM 20 CD2 PHE A 2 19.043 27.077 19.825 1.00 0.00 C ATOM 21 CE1 PHE A 2 21.120 28.729 18.913 1.00 0.00 C ATOM 22 CE2 PHE A 2 18.985 28.454 20.049 1.00 0.00 C ATOM 23 CZ PHE A 2 20.026 29.289 19.599 1.00 0.00 C ATOM 0 H PHE A 2 19.685 23.344 21.369 1.00 0.00 H new ATOM 0 HA PHE A 2 22.147 24.590 20.224 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.889 24.717 18.337 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.363 24.554 19.183 1.00 0.00 H new ATOM 0 HD1 PHE A 2 22.013 26.920 18.149 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.235 26.440 20.154 1.00 0.00 H new ATOM 0 HE1 PHE A 2 21.916 29.367 18.558 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.140 28.880 20.569 1.00 0.00 H new ATOM 0 HZ PHE A 2 19.985 30.353 19.779 1.00 0.00 H new ATOM 33 N CYS A 3 21.773 26.551 21.850 1.00 0.00 N ATOM 34 CA CYS A 3 21.868 27.401 23.050 1.00 0.00 C ATOM 35 C CYS A 3 20.639 28.307 23.308 1.00 0.00 C ATOM 36 O CYS A 3 20.699 29.538 23.238 1.00 0.00 O ATOM 37 CB CYS A 3 23.197 28.170 23.024 1.00 0.00 C ATOM 38 SG CYS A 3 23.415 29.449 21.754 1.00 0.00 S ATOM 0 H CYS A 3 22.396 26.850 21.100 1.00 0.00 H new ATOM 0 HA CYS A 3 21.859 26.738 23.915 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.330 28.640 23.998 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.001 27.444 22.908 1.00 0.00 H new ATOM 43 N ASN A 4 19.505 27.686 23.642 1.00 0.00 N ATOM 44 CA ASN A 4 18.224 28.324 23.939 1.00 0.00 C ATOM 45 C ASN A 4 18.327 29.413 25.021 1.00 0.00 C ATOM 46 O ASN A 4 18.804 29.160 26.136 1.00 0.00 O ATOM 47 CB ASN A 4 17.212 27.253 24.380 1.00 0.00 C ATOM 48 CG ASN A 4 16.994 26.145 23.369 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.370 25.002 23.595 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.413 26.456 22.239 1.00 0.00 N ATOM 0 H ASN A 4 19.455 26.670 23.716 1.00 0.00 H new ATOM 0 HA ASN A 4 17.893 28.818 23.025 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.553 26.812 25.317 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.256 27.736 24.584 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.266 25.740 21.527 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.107 27.414 22.070 1.00 0.00 H new ATOM 57 N LEU A 5 17.805 30.602 24.711 1.00 0.00 N ATOM 58 CA LEU A 5 17.799 31.766 25.589 1.00 0.00 C ATOM 59 C LEU A 5 16.994 31.513 26.871 1.00 0.00 C ATOM 60 O LEU A 5 17.479 31.844 27.948 1.00 0.00 O ATOM 61 CB LEU A 5 17.280 32.970 24.779 1.00 0.00 C ATOM 62 CG LEU A 5 17.192 34.295 25.556 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.545 34.746 26.106 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.676 35.398 24.627 1.00 0.00 C ATOM 0 H LEU A 5 17.361 30.783 23.811 1.00 0.00 H new ATOM 0 HA LEU A 5 18.810 31.981 25.934 1.00 0.00 H new ATOM 0 HB2 LEU A 5 17.932 33.115 23.917 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.290 32.728 24.393 1.00 0.00 H new ATOM 0 HG LEU A 5 16.517 34.123 26.394 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.424 35.686 26.645 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.934 33.986 26.784 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.244 34.888 25.282 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.613 36.337 25.177 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.360 35.515 23.786 1.00 0.00 H new ATOM 0 HD23 LEU A 5 15.687 35.128 24.256 1.00 0.00 H new ATOM 76 N ARG A 6 15.830 30.853 26.793 1.00 0.00 N ATOM 77 CA ARG A 6 15.013 30.494 27.965 1.00 0.00 C ATOM 78 C ARG A 6 15.769 29.552 28.899 1.00 0.00 C ATOM 79 O ARG A 6 15.877 29.841 30.087 1.00 0.00 O ATOM 80 CB ARG A 6 13.667 29.897 27.517 1.00 0.00 C ATOM 81 CG ARG A 6 12.738 29.635 28.716 1.00 0.00 C ATOM 82 CD ARG A 6 11.335 29.167 28.308 1.00 0.00 C ATOM 83 NE ARG A 6 11.379 27.887 27.576 1.00 0.00 N ATOM 84 CZ ARG A 6 10.953 27.632 26.347 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.385 28.534 25.598 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 11.086 26.443 25.836 1.00 0.00 N ATOM 0 H ARG A 6 15.424 30.550 25.908 1.00 0.00 H new ATOM 0 HA ARG A 6 14.804 31.402 28.531 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.180 30.579 26.820 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.842 28.964 26.981 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.192 28.881 29.360 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.652 30.548 29.306 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.715 29.056 29.198 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.865 29.927 27.684 1.00 0.00 H new ATOM 0 HE ARG A 6 11.789 27.100 28.079 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.253 29.481 25.952 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.072 28.293 24.657 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.521 25.699 26.382 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.756 26.255 24.890 1.00 0.00 H new ATOM 100 N ARG A 7 16.359 28.466 28.377 1.00 0.00 N ATOM 101 CA ARG A 7 17.163 27.536 29.197 1.00 0.00 C ATOM 102 C ARG A 7 18.342 28.259 29.861 1.00 0.00 C ATOM 103 O ARG A 7 18.573 28.062 31.053 1.00 0.00 O ATOM 104 CB ARG A 7 17.645 26.318 28.386 1.00 0.00 C ATOM 105 CG ARG A 7 16.505 25.423 27.866 1.00 0.00 C ATOM 106 CD ARG A 7 16.990 24.032 27.417 1.00 0.00 C ATOM 107 NE ARG A 7 17.907 24.085 26.261 1.00 0.00 N ATOM 108 CZ ARG A 7 19.166 23.683 26.191 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.810 23.140 27.188 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.816 23.821 25.077 1.00 0.00 N ATOM 0 H ARG A 7 16.297 28.207 27.392 1.00 0.00 H new ATOM 0 HA ARG A 7 16.510 27.159 29.985 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.234 26.668 27.538 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.309 25.719 29.009 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.756 25.305 28.650 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.014 25.919 27.028 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.493 23.543 28.251 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.127 23.418 27.161 1.00 0.00 H new ATOM 0 HE ARG A 7 17.520 24.483 25.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.342 23.005 28.084 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.781 22.851 27.071 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.356 24.236 24.266 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.787 23.515 25.012 1.00 0.00 H new ATOM 124 N CYS A 8 19.032 29.145 29.139 1.00 0.00 N ATOM 125 CA CYS A 8 20.118 29.963 29.686 1.00 0.00 C ATOM 126 C CYS A 8 19.646 30.967 30.761 1.00 0.00 C ATOM 127 O CYS A 8 20.264 31.056 31.821 1.00 0.00 O ATOM 128 CB CYS A 8 20.849 30.642 28.519 1.00 0.00 C ATOM 129 SG CYS A 8 22.189 31.776 28.974 1.00 0.00 S ATOM 0 H CYS A 8 18.851 29.317 28.150 1.00 0.00 H new ATOM 0 HA CYS A 8 20.812 29.313 30.218 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.260 29.866 27.873 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.117 31.194 27.929 1.00 0.00 H new ATOM 134 N GLU A 9 18.520 31.658 30.553 1.00 0.00 N ATOM 135 CA GLU A 9 17.909 32.543 31.556 1.00 0.00 C ATOM 136 C GLU A 9 17.592 31.787 32.851 1.00 0.00 C ATOM 137 O GLU A 9 18.061 32.186 33.912 1.00 0.00 O ATOM 138 CB GLU A 9 16.636 33.208 30.993 1.00 0.00 C ATOM 139 CG GLU A 9 16.952 34.396 30.072 1.00 0.00 C ATOM 140 CD GLU A 9 15.715 35.045 29.421 1.00 0.00 C ATOM 141 OE1 GLU A 9 15.863 36.151 28.841 1.00 0.00 O ATOM 142 OE2 GLU A 9 14.588 34.495 29.468 1.00 0.00 O1- ATOM 0 H GLU A 9 18.001 31.620 29.676 1.00 0.00 H new ATOM 0 HA GLU A 9 18.633 33.323 31.793 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.057 32.468 30.441 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.012 33.549 31.819 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.484 35.154 30.647 1.00 0.00 H new ATOM 0 HG3 GLU A 9 17.627 34.060 29.285 1.00 0.00 H new ATOM 149 N LEU A 10 16.873 30.663 32.785 1.00 0.00 N ATOM 150 CA LEU A 10 16.520 29.852 33.966 1.00 0.00 C ATOM 151 C LEU A 10 17.763 29.305 34.680 1.00 0.00 C ATOM 152 O LEU A 10 17.829 29.284 35.911 1.00 0.00 O ATOM 153 CB LEU A 10 15.605 28.692 33.526 1.00 0.00 C ATOM 154 CG LEU A 10 14.310 29.155 32.839 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.656 27.989 32.107 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.302 29.753 33.811 1.00 0.00 C ATOM 0 H LEU A 10 16.515 30.283 31.909 1.00 0.00 H new ATOM 0 HA LEU A 10 15.998 30.493 34.677 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.156 28.044 32.844 1.00 0.00 H new ATOM 0 HB3 LEU A 10 15.349 28.092 34.399 1.00 0.00 H new ATOM 0 HG LEU A 10 14.599 29.937 32.137 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.740 28.330 31.625 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.341 27.603 31.352 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.419 27.199 32.820 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.410 30.061 33.266 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.031 29.008 34.559 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.742 30.619 34.305 1.00 0.00 H new ATOM 168 N SER A 11 18.769 28.917 33.895 1.00 0.00 N ATOM 169 CA SER A 11 20.079 28.469 34.392 1.00 0.00 C ATOM 170 C SER A 11 20.814 29.569 35.170 1.00 0.00 C ATOM 171 O SER A 11 21.367 29.301 36.237 1.00 0.00 O ATOM 172 CB SER A 11 20.972 27.973 33.249 1.00 0.00 C ATOM 173 OG SER A 11 20.357 26.902 32.557 1.00 0.00 O ATOM 0 H SER A 11 18.699 28.904 32.877 1.00 0.00 H new ATOM 0 HA SER A 11 19.877 27.643 35.074 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.172 28.791 32.557 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.934 27.650 33.647 1.00 0.00 H new ATOM 0 HG SER A 11 19.505 27.203 32.179 1.00 0.00 H new ATOM 179 N CYS A 12 20.795 30.815 34.692 1.00 0.00 N ATOM 180 CA CYS A 12 21.378 31.950 35.408 1.00 0.00 C ATOM 181 C CYS A 12 20.510 32.426 36.592 1.00 0.00 C ATOM 182 O CYS A 12 21.058 32.789 37.635 1.00 0.00 O ATOM 183 CB CYS A 12 21.668 33.075 34.414 1.00 0.00 C ATOM 184 SG CYS A 12 23.001 32.704 33.251 1.00 0.00 S ATOM 0 H CYS A 12 20.375 31.065 33.797 1.00 0.00 H new ATOM 0 HA CYS A 12 22.315 31.624 35.860 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.760 33.292 33.852 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.924 33.978 34.968 1.00 0.00 H new ATOM 189 N ARG A 13 19.173 32.348 36.523 1.00 0.00 N ATOM 190 CA ARG A 13 18.278 32.669 37.649 1.00 0.00 C ATOM 191 C ARG A 13 18.405 31.691 38.828 1.00 0.00 C ATOM 192 O ARG A 13 18.103 32.069 39.959 1.00 0.00 O ATOM 193 CB ARG A 13 16.846 32.863 37.124 1.00 0.00 C ATOM 194 CG ARG A 13 16.788 34.139 36.254 1.00 0.00 C ATOM 195 CD ARG A 13 15.369 34.593 35.910 1.00 0.00 C ATOM 196 NE ARG A 13 14.814 35.333 37.048 1.00 0.00 N ATOM 197 CZ ARG A 13 13.993 36.367 37.023 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.449 36.822 35.931 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.695 37.006 38.109 1.00 0.00 N ATOM 0 H ARG A 13 18.677 32.059 35.680 1.00 0.00 H new ATOM 0 HA ARG A 13 18.592 33.615 38.089 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.541 31.996 36.538 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.149 32.946 37.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 17.300 34.947 36.777 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.336 33.961 35.329 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.381 35.224 35.021 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.743 33.730 35.681 1.00 0.00 H new ATOM 0 HE ARG A 13 15.097 35.009 37.973 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.651 36.375 35.036 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.821 37.625 35.970 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.096 36.713 39.000 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.059 37.803 38.074 1.00 0.00 H new ATOM 213 N SER A 14 19.000 30.512 38.610 1.00 0.00 N ATOM 214 CA SER A 14 19.442 29.584 39.670 1.00 0.00 C ATOM 215 C SER A 14 20.597 30.166 40.521 1.00 0.00 C ATOM 216 O SER A 14 20.816 29.767 41.671 1.00 0.00 O ATOM 217 CB SER A 14 19.911 28.282 39.010 1.00 0.00 C ATOM 218 OG SER A 14 20.056 27.241 39.955 1.00 0.00 O ATOM 0 H SER A 14 19.194 30.164 37.671 1.00 0.00 H new ATOM 0 HA SER A 14 18.600 29.410 40.340 1.00 0.00 H new ATOM 0 HB2 SER A 14 19.194 27.983 38.245 1.00 0.00 H new ATOM 0 HB3 SER A 14 20.862 28.451 38.506 1.00 0.00 H new ATOM 0 HG SER A 14 20.354 26.426 39.500 1.00 0.00 H new ATOM 224 N LEU A 15 21.335 31.126 39.946 1.00 0.00 N ATOM 225 CA LEU A 15 22.377 31.951 40.581 1.00 0.00 C ATOM 226 C LEU A 15 21.844 33.338 40.996 1.00 0.00 C ATOM 227 O LEU A 15 22.367 33.955 41.927 1.00 0.00 O ATOM 228 CB LEU A 15 23.577 32.087 39.621 1.00 0.00 C ATOM 229 CG LEU A 15 24.026 30.795 38.909 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.247 31.089 38.035 1.00 0.00 C ATOM 231 CD2 LEU A 15 24.377 29.678 39.892 1.00 0.00 C ATOM 0 H LEU A 15 21.214 31.364 38.962 1.00 0.00 H new ATOM 0 HA LEU A 15 22.698 31.453 41.496 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.327 32.828 38.862 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.424 32.481 40.184 1.00 0.00 H new ATOM 0 HG LEU A 15 23.188 30.454 38.302 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.563 30.175 37.532 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.989 31.842 37.290 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.060 31.460 38.659 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.687 28.791 39.339 1.00 0.00 H new ATOM 0 HD22 LEU A 15 25.191 30.005 40.539 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.504 29.440 40.500 1.00 0.00 H new ATOM 243 N GLY A 16 20.802 33.824 40.310 1.00 0.00 N ATOM 244 CA GLY A 16 19.999 35.003 40.658 1.00 0.00 C ATOM 245 C GLY A 16 19.790 36.051 39.551 1.00 0.00 C ATOM 246 O GLY A 16 19.085 37.029 39.801 1.00 0.00 O ATOM 0 H GLY A 16 20.479 33.381 39.450 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.019 34.661 40.991 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.470 35.496 41.508 1.00 0.00 H new ATOM 250 N LEU A 17 20.372 35.881 38.358 1.00 0.00 N ATOM 251 CA LEU A 17 20.436 36.904 37.291 1.00 0.00 C ATOM 252 C LEU A 17 20.091 36.361 35.888 1.00 0.00 C ATOM 253 O LEU A 17 19.869 35.164 35.725 1.00 0.00 O ATOM 254 CB LEU A 17 21.797 37.635 37.363 1.00 0.00 C ATOM 255 CG LEU A 17 23.049 36.901 36.841 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.276 37.796 37.037 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.340 35.575 37.549 1.00 0.00 C ATOM 0 H LEU A 17 20.826 35.006 38.094 1.00 0.00 H new ATOM 0 HA LEU A 17 19.649 37.636 37.472 1.00 0.00 H new ATOM 0 HB2 LEU A 17 21.703 38.568 36.808 1.00 0.00 H new ATOM 0 HB3 LEU A 17 21.977 37.900 38.405 1.00 0.00 H new ATOM 0 HG LEU A 17 22.846 36.682 35.793 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.164 37.282 36.670 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.140 38.726 36.484 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.398 38.019 38.097 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.236 35.124 37.122 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.496 35.757 38.612 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.495 34.899 37.417 1.00 0.00 H new ATOM 269 N LEU A 18 20.004 37.229 34.872 1.00 0.00 N ATOM 270 CA LEU A 18 19.725 36.843 33.479 1.00 0.00 C ATOM 271 C LEU A 18 20.936 36.182 32.801 1.00 0.00 C ATOM 272 O LEU A 18 22.029 36.130 33.360 1.00 0.00 O ATOM 273 CB LEU A 18 19.274 38.091 32.697 1.00 0.00 C ATOM 274 CG LEU A 18 17.888 38.612 33.109 1.00 0.00 C ATOM 275 CD1 LEU A 18 17.708 40.025 32.562 1.00 0.00 C ATOM 276 CD2 LEU A 18 16.755 37.728 32.583 1.00 0.00 C ATOM 0 H LEU A 18 20.127 38.234 34.994 1.00 0.00 H new ATOM 0 HA LEU A 18 18.930 36.097 33.482 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.008 38.884 32.841 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.263 37.857 31.632 1.00 0.00 H new ATOM 0 HG LEU A 18 17.839 38.601 34.198 1.00 0.00 H new ATOM 0 HD11 LEU A 18 16.727 40.404 32.849 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.482 40.675 32.971 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.786 40.007 31.475 1.00 0.00 H new ATOM 0 HD21 LEU A 18 15.796 38.138 32.901 1.00 0.00 H new ATOM 0 HD22 LEU A 18 16.793 37.697 31.494 1.00 0.00 H new ATOM 0 HD23 LEU A 18 16.867 36.719 32.979 1.00 0.00 H new ATOM 288 N GLY A 19 20.760 35.704 31.565 1.00 0.00 N ATOM 289 CA GLY A 19 21.838 35.115 30.763 1.00 0.00 C ATOM 290 C GLY A 19 21.608 35.184 29.255 1.00 0.00 C ATOM 291 O GLY A 19 20.463 35.232 28.801 1.00 0.00 O ATOM 0 H GLY A 19 19.858 35.715 31.089 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.772 35.625 31.000 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.962 34.072 31.053 1.00 0.00 H new ATOM 295 N LYS A 20 22.710 35.205 28.497 1.00 0.00 N ATOM 296 CA LYS A 20 22.784 35.227 27.021 1.00 0.00 C ATOM 297 C LYS A 20 23.695 34.090 26.518 1.00 0.00 C ATOM 298 O LYS A 20 24.549 33.613 27.269 1.00 0.00 O ATOM 299 CB LYS A 20 23.315 36.592 26.523 1.00 0.00 C ATOM 300 CG LYS A 20 22.726 37.851 27.188 1.00 0.00 C ATOM 301 CD LYS A 20 21.228 38.081 26.936 1.00 0.00 C ATOM 302 CE LYS A 20 20.755 39.226 27.839 1.00 0.00 C ATOM 303 NZ LYS A 20 19.294 39.467 27.751 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.638 35.207 28.920 1.00 0.00 H new ATOM 0 HA LYS A 20 21.780 35.080 26.623 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.396 36.608 26.663 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.132 36.657 25.450 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.892 37.786 28.263 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.276 38.722 26.832 1.00 0.00 H new ATOM 0 HD2 LYS A 20 21.053 38.327 25.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.664 37.173 27.148 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.019 39.000 28.872 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.285 40.139 27.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.033 40.251 28.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.041 39.711 26.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.783 38.608 28.037 1.00 0.00 H new ATOM 317 N CYS A 21 23.544 33.660 25.266 1.00 0.00 N ATOM 318 CA CYS A 21 24.459 32.693 24.636 1.00 0.00 C ATOM 319 C CYS A 21 25.731 33.362 24.074 1.00 0.00 C ATOM 320 O CYS A 21 25.675 34.457 23.513 1.00 0.00 O ATOM 321 CB CYS A 21 23.716 31.901 23.550 1.00 0.00 C ATOM 322 SG CYS A 21 24.746 30.718 22.624 1.00 0.00 S ATOM 0 H CYS A 21 22.787 33.968 24.656 1.00 0.00 H new ATOM 0 HA CYS A 21 24.796 32.003 25.409 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.894 31.358 24.015 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.274 32.605 22.845 1.00 0.00 H new ATOM 327 N ILE A 22 26.876 32.677 24.161 1.00 0.00 N ATOM 328 CA ILE A 22 28.148 33.022 23.515 1.00 0.00 C ATOM 329 C ILE A 22 28.706 31.768 22.821 1.00 0.00 C ATOM 330 O ILE A 22 29.028 30.778 23.484 1.00 0.00 O ATOM 331 CB ILE A 22 29.144 33.632 24.533 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.572 34.920 25.178 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.478 33.920 23.821 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.473 35.573 26.235 1.00 0.00 C ATOM 0 H ILE A 22 26.945 31.822 24.713 1.00 0.00 H new ATOM 0 HA ILE A 22 27.985 33.790 22.759 1.00 0.00 H new ATOM 0 HB ILE A 22 29.310 32.917 25.339 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.377 35.647 24.390 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.612 34.683 25.637 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.184 34.350 24.531 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.885 32.991 23.421 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.311 34.623 23.005 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.986 36.466 26.627 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.649 34.869 27.048 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.425 35.848 25.782 1.00 0.00 H new ATOM 346 N GLY A 23 28.814 31.795 21.489 1.00 0.00 N ATOM 347 CA GLY A 23 29.179 30.635 20.661 1.00 0.00 C ATOM 348 C GLY A 23 28.061 29.585 20.631 1.00 0.00 C ATOM 349 O GLY A 23 27.199 29.612 19.747 1.00 0.00 O ATOM 0 H GLY A 23 28.647 32.640 20.942 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.394 30.966 19.645 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.092 30.184 21.049 1.00 0.00 H new ATOM 353 N GLU A 24 28.069 28.696 21.625 1.00 0.00 N ATOM 354 CA GLU A 24 26.999 27.736 21.954 1.00 0.00 C ATOM 355 C GLU A 24 26.798 27.562 23.480 1.00 0.00 C ATOM 356 O GLU A 24 26.171 26.597 23.927 1.00 0.00 O ATOM 357 CB GLU A 24 27.222 26.386 21.250 1.00 0.00 C ATOM 358 CG GLU A 24 28.464 25.623 21.734 1.00 0.00 C ATOM 359 CD GLU A 24 28.542 24.178 21.212 1.00 0.00 C ATOM 360 OE1 GLU A 24 27.676 23.727 20.421 1.00 0.00 O ATOM 361 OE2 GLU A 24 29.506 23.460 21.569 1.00 0.00 O1- ATOM 0 H GLU A 24 28.863 28.617 22.261 1.00 0.00 H new ATOM 0 HA GLU A 24 26.070 28.161 21.572 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.343 25.760 21.401 1.00 0.00 H new ATOM 0 HB3 GLU A 24 27.310 26.558 20.177 1.00 0.00 H new ATOM 0 HG2 GLU A 24 29.357 26.163 21.419 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.469 25.607 22.824 1.00 0.00 H new ATOM 368 N GLU A 25 27.345 28.465 24.301 1.00 0.00 N ATOM 369 CA GLU A 25 27.422 28.321 25.760 1.00 0.00 C ATOM 370 C GLU A 25 26.817 29.524 26.496 1.00 0.00 C ATOM 371 O GLU A 25 26.981 30.667 26.083 1.00 0.00 O ATOM 372 CB GLU A 25 28.892 28.077 26.154 1.00 0.00 C ATOM 373 CG GLU A 25 29.166 27.844 27.648 1.00 0.00 C ATOM 374 CD GLU A 25 28.620 26.505 28.156 1.00 0.00 C ATOM 375 OE1 GLU A 25 29.385 25.735 28.784 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.427 26.189 27.933 1.00 0.00 O1- ATOM 0 H GLU A 25 27.756 29.335 23.963 1.00 0.00 H new ATOM 0 HA GLU A 25 26.822 27.464 26.066 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.256 27.211 25.600 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.481 28.934 25.828 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.241 27.882 27.825 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.719 28.654 28.224 1.00 0.00 H new ATOM 383 N CYS A 26 26.096 29.280 27.591 1.00 0.00 N ATOM 384 CA CYS A 26 25.446 30.331 28.378 1.00 0.00 C ATOM 385 C CYS A 26 26.440 31.146 29.236 1.00 0.00 C ATOM 386 O CYS A 26 27.374 30.588 29.829 1.00 0.00 O ATOM 387 CB CYS A 26 24.364 29.660 29.230 1.00 0.00 C ATOM 388 SG CYS A 26 23.373 30.749 30.278 1.00 0.00 S ATOM 0 H CYS A 26 25.945 28.341 27.960 1.00 0.00 H new ATOM 0 HA CYS A 26 25.001 31.065 27.707 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.690 29.122 28.564 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.843 28.917 29.867 1.00 0.00 H new ATOM 393 N ALA A 27 26.206 32.456 29.352 1.00 0.00 N ATOM 394 CA ALA A 27 26.933 33.382 30.226 1.00 0.00 C ATOM 395 C ALA A 27 25.979 34.422 30.853 1.00 0.00 C ATOM 396 O ALA A 27 25.151 35.026 30.163 1.00 0.00 O ATOM 397 CB ALA A 27 28.062 34.037 29.422 1.00 0.00 C ATOM 0 H ALA A 27 25.473 32.921 28.816 1.00 0.00 H new ATOM 0 HA ALA A 27 27.373 32.835 31.060 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.610 34.728 30.062 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.740 33.267 29.054 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.639 34.582 28.578 1.00 0.00 H new ATOM 403 N CYS A 28 26.085 34.621 32.167 1.00 0.00 N ATOM 404 CA CYS A 28 25.134 35.384 32.974 1.00 0.00 C ATOM 405 C CYS A 28 25.448 36.893 33.050 1.00 0.00 C ATOM 406 O CYS A 28 26.610 37.317 33.000 1.00 0.00 O ATOM 407 CB CYS A 28 25.004 34.726 34.351 1.00 0.00 C ATOM 408 SG CYS A 28 24.704 32.934 34.346 1.00 0.00 S ATOM 0 H CYS A 28 26.858 34.244 32.715 1.00 0.00 H new ATOM 0 HA CYS A 28 24.166 35.351 32.475 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.917 34.921 34.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.189 35.210 34.889 1.00 0.00 H new ATOM 413 N VAL A 29 24.388 37.699 33.166 1.00 0.00 N ATOM 414 CA VAL A 29 24.393 39.172 33.066 1.00 0.00 C ATOM 415 C VAL A 29 23.404 39.827 34.056 1.00 0.00 C ATOM 416 O VAL A 29 22.339 39.256 34.313 1.00 0.00 O ATOM 417 CB VAL A 29 24.095 39.656 31.626 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.006 39.003 30.578 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.647 39.434 31.165 1.00 0.00 C ATOM 0 H VAL A 29 23.454 37.329 33.341 1.00 0.00 H new ATOM 0 HA VAL A 29 25.402 39.487 33.333 1.00 0.00 H new ATOM 0 HB VAL A 29 24.285 40.727 31.690 1.00 0.00 H new ATOM 0 HG11 VAL A 29 24.751 39.381 29.588 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.046 39.242 30.800 1.00 0.00 H new ATOM 0 HG13 VAL A 29 24.869 37.922 30.600 1.00 0.00 H new ATOM 0 HG21 VAL A 29 22.529 39.802 30.146 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.415 38.369 31.195 1.00 0.00 H new ATOM 0 HG23 VAL A 29 21.968 39.972 31.826 1.00 0.00 H new ATOM 429 N PRO A 30 23.695 41.027 34.600 1.00 0.00 N ATOM 430 CA PRO A 30 22.760 41.765 35.457 1.00 0.00 C ATOM 431 C PRO A 30 21.506 42.259 34.719 1.00 0.00 C ATOM 432 O PRO A 30 21.542 42.559 33.519 1.00 0.00 O ATOM 433 CB PRO A 30 23.547 42.954 36.025 1.00 0.00 C ATOM 434 CG PRO A 30 25.008 42.539 35.867 1.00 0.00 C ATOM 435 CD PRO A 30 24.985 41.707 34.590 1.00 0.00 C ATOM 0 HA PRO A 30 22.386 41.100 36.235 1.00 0.00 H new ATOM 0 HB2 PRO A 30 23.332 43.873 35.479 1.00 0.00 H new ATOM 0 HB3 PRO A 30 23.295 43.137 37.069 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.666 43.403 35.775 1.00 0.00 H new ATOM 0 HG3 PRO A 30 25.359 41.960 36.721 1.00 0.00 H new ATOM 0 HD2 PRO A 30 25.091 42.338 33.707 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.807 40.992 34.571 1.00 0.00 H new ATOM 443 N TYR A 31 20.406 42.426 35.463 1.00 0.00 N ATOM 444 CA TYR A 31 19.178 43.087 34.990 1.00 0.00 C ATOM 445 C TYR A 31 19.426 44.566 34.689 1.00 0.00 C ATOM 446 O TYR A 31 19.021 45.018 33.592 1.00 0.00 O ATOM 447 CB TYR A 31 18.037 42.943 36.008 1.00 0.00 C ATOM 448 CG TYR A 31 17.773 41.546 36.541 1.00 0.00 C ATOM 449 CD1 TYR A 31 16.780 40.732 35.961 1.00 0.00 C ATOM 450 CD2 TYR A 31 18.480 41.083 37.667 1.00 0.00 C ATOM 451 CE1 TYR A 31 16.513 39.455 36.493 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.214 39.810 38.203 1.00 0.00 C ATOM 453 CZ TYR A 31 17.236 38.985 37.610 1.00 0.00 C ATOM 454 OH TYR A 31 17.005 37.738 38.093 1.00 0.00 O ATOM 455 OXT TYR A 31 20.018 45.259 35.545 1.00 0.00 O1- ATOM 0 H TYR A 31 20.341 42.101 36.428 1.00 0.00 H new ATOM 0 HA TYR A 31 18.881 42.589 34.067 1.00 0.00 H new ATOM 0 HB2 TYR A 31 18.251 43.596 36.854 1.00 0.00 H new ATOM 0 HB3 TYR A 31 17.120 43.310 35.546 1.00 0.00 H new ATOM 0 HD1 TYR A 31 16.222 41.088 35.107 1.00 0.00 H new ATOM 0 HD2 TYR A 31 19.232 41.710 38.123 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.752 38.834 36.044 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.759 39.464 39.069 1.00 0.00 H new ATOM 0 HH TYR A 31 17.734 37.480 38.695 1.00 0.00 H new TER 465 TYR A 31