USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 Set 1.1: A 26 ASN : amide:sc= 1.03 K(o=1.1,f=-3.7!) USER MOD Set 1.2: A 27 THR OG1 : rot -74:sc= 0.0608 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.794 K(o=1.5,f=-4.9!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.731 K(o=1.5,f=-1.3) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.16 X(o=2.2,f=2.1) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.512 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.559 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.0568 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 81:sc= 1.22 USER MOD Single : A 14 GLN : amide:sc= -0.0326 K(o=-0.033,f=-0.63) USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 1.14 (180deg=0.896) USER MOD Single : A 21 THR OG1 : rot 82:sc= 1.08 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -155:sc= 1.28 USER MOD Single : A 29 SER OG : rot 9:sc= 0.347 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.464 29.964 21.793 1.00 0.00 N ATOM 2 CA CYS A 1 44.373 28.686 22.533 1.00 0.00 C ATOM 3 C CYS A 1 45.390 28.712 23.682 1.00 0.00 C ATOM 4 O CYS A 1 46.505 29.147 23.417 1.00 0.00 O ATOM 5 CB CYS A 1 44.617 27.488 21.589 1.00 0.00 C ATOM 6 SG CYS A 1 44.985 25.908 22.413 1.00 0.00 S ATOM 0 H1 CYS A 1 44.180 29.813 20.804 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.833 30.665 22.231 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.443 30.314 21.823 1.00 0.00 H new ATOM 0 HA CYS A 1 43.371 28.567 22.945 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.735 27.355 20.963 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.445 27.734 20.925 1.00 0.00 H new ATOM 11 N SER A 2 45.024 28.283 24.909 1.00 0.00 N ATOM 12 CA SER A 2 45.906 28.306 26.108 1.00 0.00 C ATOM 13 C SER A 2 46.901 27.138 26.146 1.00 0.00 C ATOM 14 O SER A 2 48.068 27.401 26.412 1.00 0.00 O ATOM 15 CB SER A 2 45.044 28.259 27.362 1.00 0.00 C ATOM 16 OG SER A 2 44.171 27.144 27.347 1.00 0.00 O ATOM 0 H SER A 2 44.097 27.905 25.103 1.00 0.00 H new ATOM 0 HA SER A 2 46.488 29.226 26.059 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.683 28.211 28.243 1.00 0.00 H new ATOM 0 HB3 SER A 2 44.462 29.178 27.440 1.00 0.00 H new ATOM 0 HG SER A 2 43.632 27.140 28.165 1.00 0.00 H new ATOM 22 N ASN A 3 46.453 25.922 25.835 1.00 0.00 N ATOM 23 CA ASN A 3 47.207 24.647 25.760 1.00 0.00 C ATOM 24 C ASN A 3 46.448 23.704 24.802 1.00 0.00 C ATOM 25 O ASN A 3 45.260 23.461 25.001 1.00 0.00 O ATOM 26 CB ASN A 3 47.326 24.070 27.135 1.00 0.00 C ATOM 27 CG ASN A 3 47.712 22.591 27.100 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.587 22.184 26.347 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.011 21.769 27.844 1.00 0.00 N ATOM 0 H ASN A 3 45.469 25.779 25.607 1.00 0.00 H new ATOM 0 HA ASN A 3 48.216 24.797 25.377 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.074 24.627 27.699 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.378 24.186 27.661 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.190 20.766 27.803 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.287 22.133 28.464 1.00 0.00 H new ATOM 36 N LEU A 4 47.084 23.192 23.751 1.00 0.00 N ATOM 37 CA LEU A 4 46.491 22.250 22.775 1.00 0.00 C ATOM 38 C LEU A 4 45.622 21.131 23.326 1.00 0.00 C ATOM 39 O LEU A 4 44.459 20.997 22.904 1.00 0.00 O ATOM 40 CB LEU A 4 47.531 21.763 21.774 1.00 0.00 C ATOM 41 CG LEU A 4 47.808 22.734 20.635 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.069 22.322 19.877 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.664 22.778 19.614 1.00 0.00 C ATOM 0 H LEU A 4 48.055 23.421 23.539 1.00 0.00 H new ATOM 0 HA LEU A 4 45.753 22.855 22.249 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.463 21.567 22.303 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.197 20.814 21.354 1.00 0.00 H new ATOM 0 HG LEU A 4 47.922 23.715 21.096 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.253 23.027 19.066 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.920 22.323 20.558 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.935 21.322 19.465 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.910 23.485 18.822 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.522 21.787 19.184 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.746 23.094 20.110 1.00 0.00 H new ATOM 55 N SER A 5 46.119 20.313 24.280 1.00 0.00 N ATOM 56 CA SER A 5 45.300 19.222 24.860 1.00 0.00 C ATOM 57 C SER A 5 43.999 19.732 25.499 1.00 0.00 C ATOM 58 O SER A 5 42.919 19.196 25.229 1.00 0.00 O ATOM 59 CB SER A 5 46.119 18.339 25.823 1.00 0.00 C ATOM 60 OG SER A 5 46.729 19.068 26.873 1.00 0.00 O ATOM 0 H SER A 5 47.063 20.383 24.659 1.00 0.00 H new ATOM 0 HA SER A 5 44.996 18.587 24.028 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.466 17.578 26.250 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.890 17.816 25.258 1.00 0.00 H new ATOM 0 HG SER A 5 47.231 18.454 27.449 1.00 0.00 H new ATOM 66 N THR A 6 44.076 20.821 26.274 1.00 0.00 N ATOM 67 CA THR A 6 42.910 21.463 26.910 1.00 0.00 C ATOM 68 C THR A 6 41.964 22.059 25.864 1.00 0.00 C ATOM 69 O THR A 6 40.751 21.928 25.997 1.00 0.00 O ATOM 70 CB THR A 6 43.353 22.550 27.896 1.00 0.00 C ATOM 71 OG1 THR A 6 44.344 22.059 28.767 1.00 0.00 O ATOM 72 CG2 THR A 6 42.220 23.032 28.803 1.00 0.00 C ATOM 0 H THR A 6 44.958 21.289 26.482 1.00 0.00 H new ATOM 0 HA THR A 6 42.372 20.690 27.459 1.00 0.00 H new ATOM 0 HB THR A 6 43.712 23.367 27.270 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.615 22.768 29.387 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.596 23.801 29.478 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.417 23.446 28.193 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.838 22.193 29.385 1.00 0.00 H new ATOM 80 N CYS A 7 42.489 22.660 24.788 1.00 0.00 N ATOM 81 CA CYS A 7 41.695 23.229 23.693 1.00 0.00 C ATOM 82 C CYS A 7 40.918 22.139 22.936 1.00 0.00 C ATOM 83 O CYS A 7 39.719 22.309 22.712 1.00 0.00 O ATOM 84 CB CYS A 7 42.617 24.029 22.760 1.00 0.00 C ATOM 85 SG CYS A 7 43.338 25.501 23.545 1.00 0.00 S ATOM 0 H CYS A 7 43.494 22.766 24.653 1.00 0.00 H new ATOM 0 HA CYS A 7 40.948 23.906 24.108 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.422 23.381 22.413 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.053 24.336 21.879 1.00 0.00 H new ATOM 90 N VAL A 8 41.570 21.023 22.559 1.00 0.00 N ATOM 91 CA VAL A 8 40.887 19.898 21.894 1.00 0.00 C ATOM 92 C VAL A 8 39.806 19.330 22.816 1.00 0.00 C ATOM 93 O VAL A 8 38.677 19.144 22.368 1.00 0.00 O ATOM 94 CB VAL A 8 41.874 18.798 21.435 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.143 17.593 20.815 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.832 19.335 20.359 1.00 0.00 C ATOM 0 H VAL A 8 42.569 20.877 22.704 1.00 0.00 H new ATOM 0 HA VAL A 8 40.415 20.280 20.989 1.00 0.00 H new ATOM 0 HB VAL A 8 42.417 18.490 22.329 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.873 16.844 20.506 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.467 17.159 21.552 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.571 17.922 19.947 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.516 18.543 20.053 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.258 19.672 19.496 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.403 20.171 20.764 1.00 0.00 H new ATOM 106 N LEU A 9 40.134 19.094 24.103 1.00 0.00 N ATOM 107 CA LEU A 9 39.171 18.614 25.107 1.00 0.00 C ATOM 108 C LEU A 9 37.941 19.529 25.148 1.00 0.00 C ATOM 109 O LEU A 9 36.806 19.049 25.179 1.00 0.00 O ATOM 110 CB LEU A 9 39.894 18.528 26.457 1.00 0.00 C ATOM 111 CG LEU A 9 39.092 17.872 27.592 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.074 16.354 27.448 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.730 18.222 28.939 1.00 0.00 C ATOM 0 H LEU A 9 41.075 19.232 24.472 1.00 0.00 H new ATOM 0 HA LEU A 9 38.800 17.622 24.850 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.820 17.970 26.319 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.172 19.536 26.766 1.00 0.00 H new ATOM 0 HG LEU A 9 38.070 18.247 27.540 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.499 15.918 28.265 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.615 16.084 26.497 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.095 15.973 27.479 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.160 17.756 29.743 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.756 17.855 28.962 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.728 19.304 29.072 1.00 0.00 H new ATOM 125 N GLY A 10 38.151 20.851 25.089 1.00 0.00 N ATOM 126 CA GLY A 10 37.098 21.871 25.103 1.00 0.00 C ATOM 127 C GLY A 10 36.221 21.799 23.856 1.00 0.00 C ATOM 128 O GLY A 10 35.014 21.639 23.989 1.00 0.00 O ATOM 0 H GLY A 10 39.088 21.251 25.028 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.479 21.742 25.991 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.551 22.860 25.172 1.00 0.00 H new ATOM 132 N LYS A 11 36.800 21.831 22.637 1.00 0.00 N ATOM 133 CA LYS A 11 36.015 21.705 21.386 1.00 0.00 C ATOM 134 C LYS A 11 35.269 20.361 21.294 1.00 0.00 C ATOM 135 O LYS A 11 34.108 20.366 20.887 1.00 0.00 O ATOM 136 CB LYS A 11 36.868 21.911 20.131 1.00 0.00 C ATOM 137 CG LYS A 11 37.566 23.284 19.962 1.00 0.00 C ATOM 138 CD LYS A 11 36.650 24.527 20.046 1.00 0.00 C ATOM 139 CE LYS A 11 35.575 24.656 18.948 1.00 0.00 C ATOM 140 NZ LYS A 11 36.130 25.097 17.638 1.00 0.00 N ATOM 0 H LYS A 11 37.803 21.942 22.490 1.00 0.00 H new ATOM 0 HA LYS A 11 35.277 22.506 21.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.636 21.138 20.115 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.233 21.747 19.261 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.337 23.374 20.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.072 23.295 18.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.151 24.520 21.015 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.278 25.418 20.017 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.077 23.695 18.820 1.00 0.00 H new ATOM 0 HE3 LYS A 11 34.816 25.368 19.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.361 25.165 16.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.582 26.027 17.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.835 24.407 17.309 1.00 0.00 H new ATOM 154 N LEU A 12 35.889 19.274 21.740 1.00 0.00 N ATOM 155 CA LEU A 12 35.267 17.957 21.791 1.00 0.00 C ATOM 156 C LEU A 12 34.050 17.965 22.755 1.00 0.00 C ATOM 157 O LEU A 12 32.986 17.521 22.343 1.00 0.00 O ATOM 158 CB LEU A 12 36.336 16.919 22.259 1.00 0.00 C ATOM 159 CG LEU A 12 35.863 15.449 22.200 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.733 14.947 20.754 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.877 14.559 22.915 1.00 0.00 C ATOM 0 H LEU A 12 36.850 19.284 22.081 1.00 0.00 H new ATOM 0 HA LEU A 12 34.901 17.684 20.801 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.226 17.027 21.639 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.629 17.153 23.282 1.00 0.00 H new ATOM 0 HG LEU A 12 34.885 15.403 22.680 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.398 13.910 20.758 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.008 15.561 20.220 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.701 15.014 20.257 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.544 13.522 22.874 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.847 14.648 22.427 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.965 14.871 23.956 1.00 0.00 H new ATOM 173 N SER A 13 34.205 18.564 23.946 1.00 0.00 N ATOM 174 CA SER A 13 33.116 18.708 24.931 1.00 0.00 C ATOM 175 C SER A 13 31.992 19.529 24.372 1.00 0.00 C ATOM 176 O SER A 13 30.833 19.174 24.503 1.00 0.00 O ATOM 177 CB SER A 13 33.640 19.319 26.238 1.00 0.00 C ATOM 178 OG SER A 13 34.698 18.567 26.794 1.00 0.00 O ATOM 0 H SER A 13 35.091 18.964 24.256 1.00 0.00 H new ATOM 0 HA SER A 13 32.729 17.713 25.152 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.981 20.337 26.050 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.825 19.384 26.959 1.00 0.00 H new ATOM 0 HG SER A 13 35.534 18.789 26.334 1.00 0.00 H new ATOM 184 N GLN A 14 32.303 20.650 23.716 1.00 0.00 N ATOM 185 CA GLN A 14 31.301 21.551 23.082 1.00 0.00 C ATOM 186 C GLN A 14 30.517 20.789 21.990 1.00 0.00 C ATOM 187 O GLN A 14 29.290 20.897 21.957 1.00 0.00 O ATOM 188 CB GLN A 14 31.969 22.803 22.510 1.00 0.00 C ATOM 189 CG GLN A 14 32.394 23.797 23.605 1.00 0.00 C ATOM 190 CD GLN A 14 33.106 25.034 23.039 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.230 24.994 22.555 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.475 26.190 23.069 1.00 0.00 N ATOM 0 H GLN A 14 33.264 20.973 23.601 1.00 0.00 H new ATOM 0 HA GLN A 14 30.597 21.878 23.847 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.844 22.511 21.930 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.281 23.296 21.823 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.513 24.114 24.164 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.055 23.293 24.310 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.538 26.249 23.467 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.924 27.026 22.694 1.00 0.00 H new ATOM 201 N GLU A 15 31.198 20.040 21.126 1.00 0.00 N ATOM 202 CA GLU A 15 30.543 19.249 20.063 1.00 0.00 C ATOM 203 C GLU A 15 29.659 18.136 20.681 1.00 0.00 C ATOM 204 O GLU A 15 28.513 17.978 20.251 1.00 0.00 O ATOM 205 CB GLU A 15 31.570 18.713 19.072 1.00 0.00 C ATOM 206 CG GLU A 15 30.913 18.142 17.791 1.00 0.00 C ATOM 207 CD GLU A 15 31.363 18.855 16.506 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.065 20.069 16.384 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.941 18.180 15.625 1.00 0.00 O ATOM 0 H GLU A 15 32.215 19.958 21.135 1.00 0.00 H new ATOM 0 HA GLU A 15 29.878 19.899 19.494 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.258 19.513 18.798 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.162 17.933 19.552 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.150 17.081 17.711 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.830 18.220 17.881 1.00 0.00 H new ATOM 216 N LEU A 16 30.162 17.416 21.704 1.00 0.00 N ATOM 217 CA LEU A 16 29.406 16.371 22.370 1.00 0.00 C ATOM 218 C LEU A 16 28.184 16.961 23.114 1.00 0.00 C ATOM 219 O LEU A 16 27.090 16.402 22.993 1.00 0.00 O ATOM 220 CB LEU A 16 30.364 15.603 23.320 1.00 0.00 C ATOM 221 CG LEU A 16 29.757 14.330 23.926 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.398 13.277 22.866 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.769 13.687 24.885 1.00 0.00 C ATOM 0 H LEU A 16 31.100 17.552 22.080 1.00 0.00 H new ATOM 0 HA LEU A 16 29.004 15.671 21.638 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.267 15.336 22.770 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.668 16.268 24.128 1.00 0.00 H new ATOM 0 HG LEU A 16 28.844 14.635 24.437 1.00 0.00 H new ATOM 0 HD11 LEU A 16 28.973 12.400 23.354 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.669 13.694 22.171 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.297 12.989 22.320 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.338 12.783 25.316 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.677 13.432 24.338 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.011 14.389 25.683 1.00 0.00 H new ATOM 235 N HIS A 17 28.323 18.118 23.764 1.00 0.00 N ATOM 236 CA HIS A 17 27.211 18.801 24.461 1.00 0.00 C ATOM 237 C HIS A 17 26.110 19.135 23.457 1.00 0.00 C ATOM 238 O HIS A 17 24.951 18.823 23.729 1.00 0.00 O ATOM 239 CB HIS A 17 27.712 19.993 25.243 1.00 0.00 C ATOM 240 CG HIS A 17 28.426 19.676 26.539 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.531 18.442 27.153 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.038 20.590 27.351 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.203 18.615 28.300 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.506 19.912 28.481 1.00 0.00 N ATOM 0 H HIS A 17 29.211 18.617 23.827 1.00 0.00 H new ATOM 0 HA HIS A 17 26.770 18.137 25.205 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.389 20.563 24.607 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.864 20.640 25.466 1.00 0.00 H new ATOM 0 HD1 HIS A 17 28.164 17.559 26.798 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.142 21.647 27.155 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.465 17.822 28.984 1.00 0.00 H new ATOM 252 N LYS A 18 26.416 19.787 22.308 1.00 0.00 N ATOM 253 CA LYS A 18 25.369 20.113 21.308 1.00 0.00 C ATOM 254 C LYS A 18 24.736 18.811 20.724 1.00 0.00 C ATOM 255 O LYS A 18 23.602 18.874 20.238 1.00 0.00 O ATOM 256 CB LYS A 18 25.827 21.094 20.221 1.00 0.00 C ATOM 257 CG LYS A 18 26.899 20.561 19.281 1.00 0.00 C ATOM 258 CD LYS A 18 27.243 21.507 18.120 1.00 0.00 C ATOM 259 CE LYS A 18 28.429 20.882 17.388 1.00 0.00 C ATOM 260 NZ LYS A 18 28.855 21.576 16.157 1.00 0.00 N ATOM 0 H LYS A 18 27.356 20.091 22.054 1.00 0.00 H new ATOM 0 HA LYS A 18 24.588 20.654 21.842 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.960 21.387 19.629 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.204 21.996 20.703 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.804 20.363 19.855 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.566 19.607 18.872 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.391 21.624 17.450 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.496 22.500 18.491 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.276 20.842 18.073 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.175 19.853 17.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.813 21.265 15.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.196 21.350 15.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.857 22.603 16.320 1.00 0.00 H new ATOM 274 N LEU A 19 25.416 17.660 20.815 1.00 0.00 N ATOM 275 CA LEU A 19 24.922 16.331 20.388 1.00 0.00 C ATOM 276 C LEU A 19 23.962 15.787 21.482 1.00 0.00 C ATOM 277 O LEU A 19 22.931 15.196 21.155 1.00 0.00 O ATOM 278 CB LEU A 19 26.094 15.414 20.048 1.00 0.00 C ATOM 279 CG LEU A 19 25.683 14.094 19.374 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.997 14.308 18.020 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.937 13.252 19.140 1.00 0.00 C ATOM 0 H LEU A 19 26.359 17.620 21.201 1.00 0.00 H new ATOM 0 HA LEU A 19 24.343 16.395 19.467 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.780 15.947 19.390 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.642 15.187 20.963 1.00 0.00 H new ATOM 0 HG LEU A 19 24.974 13.599 20.037 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.729 13.342 17.591 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.096 14.906 18.159 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.677 14.828 17.346 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.660 12.312 18.662 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.626 13.797 18.496 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.420 13.045 20.095 1.00 0.00 H new ATOM 293 N GLN A 20 24.247 16.046 22.761 1.00 0.00 N ATOM 294 CA GLN A 20 23.448 15.568 23.927 1.00 0.00 C ATOM 295 C GLN A 20 22.121 16.372 23.975 1.00 0.00 C ATOM 296 O GLN A 20 21.048 15.797 24.133 1.00 0.00 O ATOM 297 CB GLN A 20 24.180 15.800 25.225 1.00 0.00 C ATOM 298 CG GLN A 20 25.362 14.840 25.498 1.00 0.00 C ATOM 299 CD GLN A 20 26.136 15.236 26.756 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.097 15.989 26.709 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.720 14.765 27.912 1.00 0.00 N ATOM 0 H GLN A 20 25.054 16.605 23.037 1.00 0.00 H new ATOM 0 HA GLN A 20 23.269 14.499 23.808 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.555 16.823 25.234 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.467 15.715 26.045 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.986 13.823 25.608 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.036 14.840 24.641 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.917 14.137 27.948 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.200 15.028 28.773 1.00 0.00 H new ATOM 310 N THR A 21 22.173 17.677 23.679 1.00 0.00 N ATOM 311 CA THR A 21 20.992 18.565 23.610 1.00 0.00 C ATOM 312 C THR A 21 20.324 18.591 22.228 1.00 0.00 C ATOM 313 O THR A 21 19.253 19.184 22.122 1.00 0.00 O ATOM 314 CB THR A 21 21.356 20.010 23.955 1.00 0.00 C ATOM 315 OG1 THR A 21 22.256 20.574 23.026 1.00 0.00 O ATOM 316 CG2 THR A 21 21.986 20.125 25.350 1.00 0.00 C ATOM 0 H THR A 21 23.049 18.159 23.476 1.00 0.00 H new ATOM 0 HA THR A 21 20.296 18.147 24.337 1.00 0.00 H new ATOM 0 HB THR A 21 20.414 20.557 23.926 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.760 20.898 22.245 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.229 21.168 25.555 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.281 19.763 26.099 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.896 19.526 25.389 1.00 0.00 H new ATOM 324 N TYR A 22 20.875 17.938 21.215 1.00 0.00 N ATOM 325 CA TYR A 22 20.423 17.883 19.808 1.00 0.00 C ATOM 326 C TYR A 22 18.904 17.906 19.564 1.00 0.00 C ATOM 327 O TYR A 22 18.455 18.801 18.852 1.00 0.00 O ATOM 328 CB TYR A 22 21.190 16.757 19.074 1.00 0.00 C ATOM 329 CG TYR A 22 21.162 16.768 17.556 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.170 16.045 16.863 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.215 17.377 16.844 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.236 15.916 15.460 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.276 17.261 15.441 1.00 0.00 C ATOM 334 CZ TYR A 22 21.291 16.523 14.748 1.00 0.00 C ATOM 335 OH TYR A 22 21.359 16.387 13.398 1.00 0.00 O ATOM 0 H TYR A 22 21.720 17.383 21.354 1.00 0.00 H new ATOM 0 HA TYR A 22 20.686 18.840 19.357 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.232 16.796 19.392 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.789 15.801 19.411 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.357 15.588 17.408 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.975 17.932 17.374 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.480 15.354 14.932 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.077 17.737 14.895 1.00 0.00 H new ATOM 0 HH TYR A 22 22.144 16.866 13.060 1.00 0.00 H new ATOM 345 N PRO A 23 18.054 17.029 20.149 1.00 0.00 N ATOM 346 CA PRO A 23 16.593 17.068 19.934 1.00 0.00 C ATOM 347 C PRO A 23 15.849 18.284 20.529 1.00 0.00 C ATOM 348 O PRO A 23 14.619 18.352 20.421 1.00 0.00 O ATOM 349 CB PRO A 23 16.061 15.750 20.536 1.00 0.00 C ATOM 350 CG PRO A 23 17.299 14.860 20.680 1.00 0.00 C ATOM 351 CD PRO A 23 18.397 15.882 20.978 1.00 0.00 C ATOM 0 HA PRO A 23 16.404 17.176 18.866 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.582 15.920 21.500 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.316 15.290 19.886 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.188 14.135 21.486 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.503 14.296 19.770 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.418 16.147 22.035 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.383 15.491 20.728 1.00 0.00 H new ATOM 359 N ARG A 24 16.550 19.208 21.218 1.00 0.00 N ATOM 360 CA ARG A 24 16.011 20.434 21.824 1.00 0.00 C ATOM 361 C ARG A 24 16.718 21.673 21.317 1.00 0.00 C ATOM 362 O ARG A 24 16.068 22.686 21.088 1.00 0.00 O ATOM 363 CB ARG A 24 16.055 20.378 23.381 1.00 0.00 C ATOM 364 CG ARG A 24 14.982 19.478 24.016 1.00 0.00 C ATOM 365 CD ARG A 24 15.365 17.996 24.148 1.00 0.00 C ATOM 366 NE ARG A 24 16.423 17.781 25.154 1.00 0.00 N ATOM 367 CZ ARG A 24 17.018 16.642 25.459 1.00 0.00 C ATOM 368 NH1 ARG A 24 16.681 15.503 24.913 1.00 0.00 N ATOM 369 NH2 ARG A 24 17.982 16.646 26.332 1.00 0.00 N ATOM 0 H ARG A 24 17.554 19.111 21.372 1.00 0.00 H new ATOM 0 HA ARG A 24 14.966 20.496 21.519 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.038 20.025 23.692 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.941 21.389 23.772 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.746 19.865 25.007 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.072 19.550 23.421 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.483 17.418 24.422 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.704 17.623 23.182 1.00 0.00 H new ATOM 0 HE ARG A 24 16.729 18.605 25.672 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.932 15.471 24.222 1.00 0.00 H new ATOM 0 HH12 ARG A 24 17.168 14.647 25.178 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.269 17.521 26.771 1.00 0.00 H new ATOM 0 HH22 ARG A 24 18.451 15.774 26.578 1.00 0.00 H new ATOM 383 N THR A 25 18.041 21.630 21.121 1.00 0.00 N ATOM 384 CA THR A 25 18.848 22.725 20.547 1.00 0.00 C ATOM 385 C THR A 25 20.222 22.271 20.079 1.00 0.00 C ATOM 386 O THR A 25 20.899 21.483 20.747 1.00 0.00 O ATOM 387 CB THR A 25 19.013 23.913 21.551 1.00 0.00 C ATOM 388 OG1 THR A 25 19.692 24.950 20.891 1.00 0.00 O ATOM 389 CG2 THR A 25 19.768 23.569 22.841 1.00 0.00 C ATOM 0 H THR A 25 18.600 20.812 21.362 1.00 0.00 H new ATOM 0 HA THR A 25 18.290 23.064 19.674 1.00 0.00 H new ATOM 0 HB THR A 25 18.008 24.196 21.864 1.00 0.00 H new ATOM 0 HG1 THR A 25 20.149 25.513 21.550 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.832 24.455 23.473 1.00 0.00 H new ATOM 0 HG22 THR A 25 19.237 22.781 23.374 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.773 23.227 22.594 1.00 0.00 H new ATOM 397 N ASN A 26 20.603 22.700 18.861 1.00 0.00 N ATOM 398 CA ASN A 26 21.871 22.395 18.193 1.00 0.00 C ATOM 399 C ASN A 26 22.407 23.525 17.280 1.00 0.00 C ATOM 400 O ASN A 26 23.612 23.760 17.228 1.00 0.00 O ATOM 401 CB ASN A 26 21.725 21.099 17.406 1.00 0.00 C ATOM 402 CG ASN A 26 20.735 21.108 16.256 1.00 0.00 C ATOM 403 OD1 ASN A 26 19.942 22.024 16.063 1.00 0.00 O ATOM 404 ND2 ASN A 26 20.751 20.090 15.420 1.00 0.00 N ATOM 0 H ASN A 26 20.002 23.297 18.293 1.00 0.00 H new ATOM 0 HA ASN A 26 22.616 22.289 18.981 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.704 20.829 17.010 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.433 20.311 18.100 1.00 0.00 H new ATOM 0 HD21 ASN A 26 20.110 20.072 14.627 1.00 0.00 H new ATOM 0 HD22 ASN A 26 21.404 19.320 15.566 1.00 0.00 H new ATOM 411 N THR A 27 21.511 24.320 16.682 1.00 0.00 N ATOM 412 CA THR A 27 21.816 25.452 15.745 1.00 0.00 C ATOM 413 C THR A 27 21.416 26.838 16.231 1.00 0.00 C ATOM 414 O THR A 27 22.008 27.829 15.749 1.00 0.00 O ATOM 415 CB THR A 27 21.122 25.182 14.420 1.00 0.00 C ATOM 416 OG1 THR A 27 19.730 24.908 14.635 1.00 0.00 O ATOM 417 CG2 THR A 27 21.689 23.996 13.630 1.00 0.00 C ATOM 0 H THR A 27 20.509 24.203 16.832 1.00 0.00 H new ATOM 0 HA THR A 27 22.902 25.477 15.660 1.00 0.00 H new ATOM 0 HB THR A 27 21.288 26.088 13.837 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.628 24.010 15.015 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.133 23.879 12.700 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.740 24.178 13.404 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.598 23.087 14.224 1.00 0.00 H new ATOM 425 N GLY A 28 20.449 26.985 17.160 1.00 0.00 N ATOM 426 CA GLY A 28 19.995 28.267 17.641 1.00 0.00 C ATOM 427 C GLY A 28 20.731 28.907 18.844 1.00 0.00 C ATOM 428 O GLY A 28 21.463 29.867 18.655 1.00 0.00 O ATOM 0 H GLY A 28 19.968 26.195 17.590 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.045 28.970 16.809 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.944 28.167 17.911 1.00 0.00 H new ATOM 432 N SER A 29 20.509 28.408 20.063 1.00 0.00 N ATOM 433 CA SER A 29 21.174 28.915 21.276 1.00 0.00 C ATOM 434 C SER A 29 21.401 27.821 22.320 1.00 0.00 C ATOM 435 O SER A 29 20.604 26.902 22.465 1.00 0.00 O ATOM 436 CB SER A 29 20.327 30.053 21.846 1.00 0.00 C ATOM 437 OG SER A 29 20.427 31.191 21.020 1.00 0.00 O ATOM 0 H SER A 29 19.863 27.639 20.242 1.00 0.00 H new ATOM 0 HA SER A 29 22.165 29.280 21.007 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.286 29.739 21.922 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.661 30.296 22.855 1.00 0.00 H new ATOM 0 HG SER A 29 20.907 30.957 20.198 1.00 0.00 H new ATOM 443 N GLY A 30 22.463 27.991 23.106 1.00 0.00 N ATOM 444 CA GLY A 30 22.839 27.094 24.200 1.00 0.00 C ATOM 445 C GLY A 30 24.224 27.437 24.726 1.00 0.00 C ATOM 446 O GLY A 30 25.212 26.753 24.434 1.00 0.00 O ATOM 0 H GLY A 30 23.104 28.777 22.997 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.109 27.170 25.006 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.822 26.061 23.852 1.00 0.00 H new ATOM 450 N THR A 31 24.304 28.560 25.455 1.00 0.00 N ATOM 451 CA THR A 31 25.529 29.090 26.083 1.00 0.00 C ATOM 452 C THR A 31 25.146 29.967 27.298 1.00 0.00 C ATOM 453 O THR A 31 24.201 30.743 27.197 1.00 0.00 O ATOM 454 CB THR A 31 26.370 29.898 25.110 1.00 0.00 C ATOM 455 OG1 THR A 31 27.598 30.226 25.708 1.00 0.00 O ATOM 456 CG2 THR A 31 25.765 31.186 24.568 1.00 0.00 C ATOM 0 H THR A 31 23.489 29.147 25.631 1.00 0.00 H new ATOM 0 HA THR A 31 26.131 28.241 26.405 1.00 0.00 H new ATOM 0 HB THR A 31 26.463 29.235 24.250 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.140 30.746 25.078 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.471 31.661 23.886 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.842 30.958 24.034 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.548 31.862 25.395 1.00 0.00 H new ATOM 464 N PRO A 32 25.712 29.747 28.508 1.00 0.00 N ATOM 465 CA PRO A 32 25.383 30.559 29.693 1.00 0.00 C ATOM 466 C PRO A 32 25.584 32.081 29.504 1.00 0.00 C ATOM 467 O PRO A 32 26.494 32.507 28.801 1.00 0.00 O ATOM 468 CB PRO A 32 26.311 30.065 30.810 1.00 0.00 C ATOM 469 CG PRO A 32 26.725 28.668 30.362 1.00 0.00 C ATOM 470 CD PRO A 32 26.792 28.829 28.833 1.00 0.00 C ATOM 0 HA PRO A 32 24.322 30.436 29.912 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.176 30.718 30.927 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.798 30.039 31.772 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.686 28.372 30.784 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.999 27.912 30.661 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.757 29.227 28.519 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.663 27.872 28.328 1.00 0.00 H new HETATM 478 N NH2 A 33 24.743 32.902 30.140 1.00 0.00 N TER 481 NH2 A 33