USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 223 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 Set 1.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.053) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 19.412 30.677 13.861 1.00 0.00 N ATOM 34 CA CYS A 3 20.665 31.407 13.675 1.00 0.00 C ATOM 35 C CYS A 3 20.597 32.430 12.527 1.00 0.00 C ATOM 36 O CYS A 3 20.083 32.125 11.445 1.00 0.00 O ATOM 37 CB CYS A 3 21.791 30.380 13.465 1.00 0.00 C ATOM 38 SG CYS A 3 23.475 31.047 13.414 1.00 0.00 S ATOM 0 HA CYS A 3 20.865 32.000 14.567 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.738 29.643 14.266 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.603 29.850 12.531 1.00 0.00 H new ATOM 43 N ASN A 4 21.133 33.629 12.770 1.00 0.00 N ATOM 44 CA ASN A 4 21.279 34.717 11.799 1.00 0.00 C ATOM 45 C ASN A 4 22.775 34.869 11.461 1.00 0.00 C ATOM 46 O ASN A 4 23.586 35.231 12.321 1.00 0.00 O ATOM 47 CB ASN A 4 20.604 35.970 12.389 1.00 0.00 C ATOM 48 CG ASN A 4 19.102 35.781 12.524 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.406 35.413 11.585 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.541 35.977 13.689 1.00 0.00 N ATOM 0 H ASN A 4 21.493 33.879 13.691 1.00 0.00 H new ATOM 0 HA ASN A 4 20.781 34.522 10.849 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.034 36.190 13.366 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.808 36.829 11.750 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.539 35.823 13.805 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.105 36.283 14.482 1.00 0.00 H new ATOM 57 N LEU A 5 23.161 34.539 10.226 1.00 0.00 N ATOM 58 CA LEU A 5 24.562 34.344 9.844 1.00 0.00 C ATOM 59 C LEU A 5 25.359 35.639 9.723 1.00 0.00 C ATOM 60 O LEU A 5 26.471 35.708 10.236 1.00 0.00 O ATOM 61 CB LEU A 5 24.610 33.502 8.558 1.00 0.00 C ATOM 62 CG LEU A 5 26.024 33.182 8.034 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.892 32.440 9.056 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.913 32.300 6.792 1.00 0.00 C ATOM 0 H LEU A 5 22.505 34.399 9.457 1.00 0.00 H new ATOM 0 HA LEU A 5 25.059 33.808 10.652 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.086 32.563 8.738 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.061 34.029 7.777 1.00 0.00 H new ATOM 0 HG LEU A 5 26.499 34.139 7.817 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.874 32.245 8.626 1.00 0.00 H new ATOM 0 HD12 LEU A 5 27.003 33.052 9.951 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.417 31.495 9.319 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.911 32.071 6.418 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.400 31.373 7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.348 32.826 6.022 1.00 0.00 H new ATOM 76 N ARG A 6 24.805 36.678 9.098 1.00 0.00 N ATOM 77 CA ARG A 6 25.481 37.978 8.935 1.00 0.00 C ATOM 78 C ARG A 6 25.713 38.660 10.288 1.00 0.00 C ATOM 79 O ARG A 6 26.759 39.280 10.495 1.00 0.00 O ATOM 80 CB ARG A 6 24.669 38.866 7.972 1.00 0.00 C ATOM 81 CG ARG A 6 24.378 38.237 6.596 1.00 0.00 C ATOM 82 CD ARG A 6 25.630 37.862 5.794 1.00 0.00 C ATOM 83 NE ARG A 6 25.291 36.868 4.761 1.00 0.00 N ATOM 84 CZ ARG A 6 25.946 35.750 4.501 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.123 35.470 4.978 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.411 34.836 3.756 1.00 0.00 N ATOM 0 H ARG A 6 23.872 36.648 8.687 1.00 0.00 H new ATOM 0 HA ARG A 6 26.467 37.813 8.500 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.721 39.119 8.447 1.00 0.00 H new ATOM 0 HB3 ARG A 6 25.209 39.801 7.821 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.772 37.343 6.740 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.781 38.936 6.009 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.053 38.752 5.328 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.392 37.459 6.461 1.00 0.00 H new ATOM 0 HE ARG A 6 24.469 37.062 4.189 1.00 0.00 H new ATOM 0 HH11 ARG A 6 27.595 36.133 5.593 1.00 0.00 H new ATOM 0 HH12 ARG A 6 27.574 34.587 4.737 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.479 34.977 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.922 33.975 3.559 1.00 0.00 H new ATOM 100 N ARG A 7 24.792 38.476 11.242 1.00 0.00 N ATOM 101 CA ARG A 7 24.949 38.923 12.639 1.00 0.00 C ATOM 102 C ARG A 7 26.047 38.156 13.391 1.00 0.00 C ATOM 103 O ARG A 7 26.814 38.767 14.140 1.00 0.00 O ATOM 104 CB ARG A 7 23.580 38.825 13.346 1.00 0.00 C ATOM 105 CG ARG A 7 23.396 39.806 14.517 1.00 0.00 C ATOM 106 CD ARG A 7 23.368 41.262 14.030 1.00 0.00 C ATOM 107 NE ARG A 7 22.945 42.211 15.076 1.00 0.00 N ATOM 108 CZ ARG A 7 21.771 42.806 15.197 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.730 42.521 14.477 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.592 43.744 16.074 1.00 0.00 N ATOM 0 H ARG A 7 23.904 38.007 11.067 1.00 0.00 H new ATOM 0 HA ARG A 7 25.283 39.961 12.638 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.793 39.002 12.613 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.448 37.808 13.716 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.468 39.578 15.042 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.207 39.676 15.233 1.00 0.00 H new ATOM 0 HD2 ARG A 7 24.360 41.540 13.675 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.691 41.342 13.179 1.00 0.00 H new ATOM 0 HE ARG A 7 23.639 42.434 15.789 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.787 41.796 13.762 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.854 43.022 14.626 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.362 44.030 16.679 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.682 44.196 16.158 1.00 0.00 H new ATOM 124 N CYS A 8 26.177 36.850 13.132 1.00 0.00 N ATOM 125 CA CYS A 8 27.256 36.020 13.679 1.00 0.00 C ATOM 126 C CYS A 8 28.624 36.300 13.024 1.00 0.00 C ATOM 127 O CYS A 8 29.639 36.338 13.717 1.00 0.00 O ATOM 128 CB CYS A 8 26.865 34.542 13.544 1.00 0.00 C ATOM 129 SG CYS A 8 28.152 33.391 14.094 1.00 0.00 S ATOM 0 H CYS A 8 25.532 36.336 12.533 1.00 0.00 H new ATOM 0 HA CYS A 8 27.379 36.276 14.731 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.958 34.362 14.122 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.625 34.333 12.501 1.00 0.00 H new ATOM 134 N GLU A 9 28.683 36.561 11.711 1.00 0.00 N ATOM 135 CA GLU A 9 29.936 36.865 10.999 1.00 0.00 C ATOM 136 C GLU A 9 30.642 38.092 11.603 1.00 0.00 C ATOM 137 O GLU A 9 31.866 38.081 11.749 1.00 0.00 O ATOM 138 CB GLU A 9 29.675 37.102 9.497 1.00 0.00 C ATOM 139 CG GLU A 9 29.565 35.812 8.672 1.00 0.00 C ATOM 140 CD GLU A 9 29.424 36.050 7.156 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.830 37.073 6.722 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.881 35.182 6.381 1.00 0.00 O1- ATOM 0 H GLU A 9 27.860 36.568 11.108 1.00 0.00 H new ATOM 0 HA GLU A 9 30.589 35.999 11.113 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.753 37.673 9.384 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.481 37.714 9.091 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.449 35.200 8.853 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.705 35.241 9.022 1.00 0.00 H new ATOM 149 N LEU A 10 29.880 39.109 12.030 1.00 0.00 N ATOM 150 CA LEU A 10 30.394 40.278 12.742 1.00 0.00 C ATOM 151 C LEU A 10 30.905 39.943 14.158 1.00 0.00 C ATOM 152 O LEU A 10 31.922 40.494 14.583 1.00 0.00 O ATOM 153 CB LEU A 10 29.284 41.347 12.748 1.00 0.00 C ATOM 154 CG LEU A 10 29.667 42.659 13.458 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.836 43.376 12.775 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.470 43.606 13.469 1.00 0.00 C ATOM 0 H LEU A 10 28.871 39.139 11.885 1.00 0.00 H new ATOM 0 HA LEU A 10 31.274 40.662 12.225 1.00 0.00 H new ATOM 0 HB2 LEU A 10 29.009 41.573 11.718 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.399 40.932 13.231 1.00 0.00 H new ATOM 0 HG LEU A 10 29.971 42.393 14.470 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.065 44.294 13.315 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.711 42.727 12.775 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.564 43.618 11.748 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.744 44.533 13.972 1.00 0.00 H new ATOM 0 HD22 LEU A 10 28.169 43.824 12.444 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.640 43.138 13.999 1.00 0.00 H new ATOM 168 N SER A 11 30.267 39.001 14.862 1.00 0.00 N ATOM 169 CA SER A 11 30.737 38.510 16.169 1.00 0.00 C ATOM 170 C SER A 11 32.041 37.711 16.058 1.00 0.00 C ATOM 171 O SER A 11 32.928 37.834 16.903 1.00 0.00 O ATOM 172 CB SER A 11 29.661 37.658 16.854 1.00 0.00 C ATOM 173 OG SER A 11 30.085 37.306 18.160 1.00 0.00 O ATOM 0 H SER A 11 29.407 38.554 14.543 1.00 0.00 H new ATOM 0 HA SER A 11 30.939 39.392 16.778 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.723 38.211 16.903 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.470 36.758 16.269 1.00 0.00 H new ATOM 0 HG SER A 11 29.393 36.763 18.593 1.00 0.00 H new ATOM 179 N CYS A 12 32.213 36.933 14.990 1.00 0.00 N ATOM 180 CA CYS A 12 33.476 36.250 14.713 1.00 0.00 C ATOM 181 C CYS A 12 34.546 37.241 14.210 1.00 0.00 C ATOM 182 O CYS A 12 35.743 37.038 14.446 1.00 0.00 O ATOM 183 CB CYS A 12 33.206 35.102 13.737 1.00 0.00 C ATOM 184 SG CYS A 12 32.069 33.837 14.358 1.00 0.00 S ATOM 0 H CYS A 12 31.486 36.759 14.296 1.00 0.00 H new ATOM 0 HA CYS A 12 33.886 35.825 15.629 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.800 35.515 12.814 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.154 34.627 13.484 1.00 0.00 H new ATOM 189 N ARG A 13 34.133 38.368 13.601 1.00 0.00 N ATOM 190 CA ARG A 13 35.031 39.495 13.268 1.00 0.00 C ATOM 191 C ARG A 13 35.636 40.144 14.518 1.00 0.00 C ATOM 192 O ARG A 13 36.775 40.592 14.462 1.00 0.00 O ATOM 193 CB ARG A 13 34.320 40.548 12.391 1.00 0.00 C ATOM 194 CG ARG A 13 35.312 41.264 11.462 1.00 0.00 C ATOM 195 CD ARG A 13 34.626 42.320 10.579 1.00 0.00 C ATOM 196 NE ARG A 13 35.466 42.661 9.411 1.00 0.00 N ATOM 197 CZ ARG A 13 35.673 43.835 8.844 1.00 0.00 C ATOM 198 NH1 ARG A 13 35.201 44.953 9.318 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 36.373 43.899 7.749 1.00 0.00 N ATOM 0 H ARG A 13 33.164 38.525 13.324 1.00 0.00 H new ATOM 0 HA ARG A 13 35.854 39.075 12.690 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.545 40.065 11.796 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.823 41.279 13.028 1.00 0.00 H new ATOM 0 HG2 ARG A 13 36.087 41.742 12.061 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.807 40.529 10.827 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.661 41.944 10.240 1.00 0.00 H new ATOM 0 HD3 ARG A 13 34.430 43.218 11.165 1.00 0.00 H new ATOM 0 HE ARG A 13 35.956 41.876 8.982 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.640 44.949 10.170 1.00 0.00 H new ATOM 0 HH12 ARG A 13 35.393 45.832 8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 13 36.755 43.048 7.338 1.00 0.00 H new ATOM 0 HH22 ARG A 13 36.539 44.801 7.302 1.00 0.00 H new ATOM 213 N SER A 14 34.958 40.074 15.669 1.00 0.00 N ATOM 214 CA SER A 14 35.493 40.500 16.977 1.00 0.00 C ATOM 215 C SER A 14 36.727 39.693 17.420 1.00 0.00 C ATOM 216 O SER A 14 37.457 40.124 18.317 1.00 0.00 O ATOM 217 CB SER A 14 34.425 40.374 18.068 1.00 0.00 C ATOM 218 OG SER A 14 33.201 40.981 17.693 1.00 0.00 O ATOM 0 H SER A 14 34.005 39.714 15.724 1.00 0.00 H new ATOM 0 HA SER A 14 35.793 41.540 16.845 1.00 0.00 H new ATOM 0 HB2 SER A 14 34.254 39.320 18.286 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.790 40.834 18.986 1.00 0.00 H new ATOM 0 HG SER A 14 32.548 40.876 18.417 1.00 0.00 H new ATOM 224 N LEU A 15 36.961 38.533 16.792 1.00 0.00 N ATOM 225 CA LEU A 15 38.181 37.730 16.897 1.00 0.00 C ATOM 226 C LEU A 15 39.098 37.988 15.682 1.00 0.00 C ATOM 227 O LEU A 15 40.258 38.369 15.843 1.00 0.00 O ATOM 228 CB LEU A 15 37.813 36.229 16.990 1.00 0.00 C ATOM 229 CG LEU A 15 36.655 35.843 17.928 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.419 34.334 17.856 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.939 36.220 19.382 1.00 0.00 C ATOM 0 H LEU A 15 36.272 38.112 16.169 1.00 0.00 H new ATOM 0 HA LEU A 15 38.720 38.017 17.800 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.566 35.880 15.988 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.701 35.683 17.308 1.00 0.00 H new ATOM 0 HG LEU A 15 35.774 36.393 17.597 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.599 34.062 18.521 1.00 0.00 H new ATOM 0 HD12 LEU A 15 36.166 34.054 16.834 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.324 33.809 18.163 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.094 35.928 20.005 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.837 35.704 19.723 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.089 37.297 19.456 1.00 0.00 H new ATOM 243 N GLY A 16 38.554 37.816 14.469 1.00 0.00 N ATOM 244 CA GLY A 16 39.285 37.877 13.191 1.00 0.00 C ATOM 245 C GLY A 16 38.895 36.804 12.153 1.00 0.00 C ATOM 246 O GLY A 16 39.683 36.511 11.256 1.00 0.00 O ATOM 0 H GLY A 16 37.560 37.624 14.344 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.127 38.861 12.748 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.352 37.788 13.397 1.00 0.00 H new ATOM 250 N LEU A 17 37.730 36.158 12.292 1.00 0.00 N ATOM 251 CA LEU A 17 37.283 35.028 11.456 1.00 0.00 C ATOM 252 C LEU A 17 35.793 35.142 11.091 1.00 0.00 C ATOM 253 O LEU A 17 35.088 36.011 11.602 1.00 0.00 O ATOM 254 CB LEU A 17 37.687 33.672 12.086 1.00 0.00 C ATOM 255 CG LEU A 17 37.628 33.486 13.617 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.565 31.992 13.948 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.878 33.985 14.350 1.00 0.00 C ATOM 0 H LEU A 17 37.050 36.412 13.009 1.00 0.00 H new ATOM 0 HA LEU A 17 37.808 35.074 10.502 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.052 32.906 11.641 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.709 33.460 11.773 1.00 0.00 H new ATOM 0 HG LEU A 17 36.755 34.055 13.937 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.523 31.860 15.029 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.675 31.556 13.495 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.452 31.495 13.556 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.762 33.820 15.421 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.752 33.440 13.992 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.011 35.050 14.159 1.00 0.00 H new ATOM 269 N LEU A 18 35.300 34.316 10.163 1.00 0.00 N ATOM 270 CA LEU A 18 33.891 34.310 9.731 1.00 0.00 C ATOM 271 C LEU A 18 33.034 33.361 10.597 1.00 0.00 C ATOM 272 O LEU A 18 33.562 32.639 11.444 1.00 0.00 O ATOM 273 CB LEU A 18 33.778 34.028 8.217 1.00 0.00 C ATOM 274 CG LEU A 18 34.669 34.914 7.317 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.984 34.214 6.955 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.955 35.243 6.008 1.00 0.00 C ATOM 0 H LEU A 18 35.872 33.622 9.682 1.00 0.00 H new ATOM 0 HA LEU A 18 33.479 35.306 9.890 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.032 32.983 8.038 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.739 34.159 7.915 1.00 0.00 H new ATOM 0 HG LEU A 18 34.876 35.820 7.886 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.582 34.869 6.322 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.537 33.985 7.866 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.769 33.289 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.599 35.867 5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.726 34.319 5.477 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.030 35.777 6.223 1.00 0.00 H new ATOM 288 N GLY A 19 31.710 33.385 10.408 1.00 0.00 N ATOM 289 CA GLY A 19 30.723 32.659 11.223 1.00 0.00 C ATOM 290 C GLY A 19 30.219 31.342 10.617 1.00 0.00 C ATOM 291 O GLY A 19 30.289 31.122 9.404 1.00 0.00 O ATOM 0 H GLY A 19 31.279 33.928 9.659 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.165 32.447 12.197 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.868 33.312 11.396 1.00 0.00 H new ATOM 295 N LYS A 20 29.693 30.461 11.473 1.00 0.00 N ATOM 296 CA LYS A 20 29.278 29.081 11.178 1.00 0.00 C ATOM 297 C LYS A 20 27.964 28.743 11.901 1.00 0.00 C ATOM 298 O LYS A 20 27.980 28.321 13.056 1.00 0.00 O ATOM 299 CB LYS A 20 30.441 28.169 11.622 1.00 0.00 C ATOM 300 CG LYS A 20 30.394 26.725 11.106 1.00 0.00 C ATOM 301 CD LYS A 20 30.632 26.652 9.590 1.00 0.00 C ATOM 302 CE LYS A 20 31.034 25.222 9.202 1.00 0.00 C ATOM 303 NZ LYS A 20 31.316 25.084 7.755 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.535 30.704 12.451 1.00 0.00 H new ATOM 0 HA LYS A 20 29.077 28.940 10.116 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.377 28.621 11.295 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.463 28.145 12.712 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.148 26.130 11.621 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.425 26.286 11.343 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.729 26.945 9.055 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.415 27.352 9.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.917 24.930 9.770 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.234 24.535 9.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.583 24.101 7.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.467 25.336 7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.097 25.718 7.492 1.00 0.00 H new ATOM 317 N CYS A 21 26.817 28.968 11.256 1.00 0.00 N ATOM 318 CA CYS A 21 25.510 28.654 11.851 1.00 0.00 C ATOM 319 C CYS A 21 25.263 27.138 11.944 1.00 0.00 C ATOM 320 O CYS A 21 25.467 26.404 10.971 1.00 0.00 O ATOM 321 CB CYS A 21 24.361 29.320 11.080 1.00 0.00 C ATOM 322 SG CYS A 21 24.033 31.065 11.452 1.00 0.00 S ATOM 0 H CYS A 21 26.764 29.367 10.319 1.00 0.00 H new ATOM 0 HA CYS A 21 25.533 29.058 12.863 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.571 29.233 10.014 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.449 28.754 11.272 1.00 0.00 H new ATOM 327 N ILE A 22 24.765 26.697 13.105 1.00 0.00 N ATOM 328 CA ILE A 22 24.465 25.306 13.490 1.00 0.00 C ATOM 329 C ILE A 22 23.009 25.253 14.002 1.00 0.00 C ATOM 330 O ILE A 22 22.706 25.032 15.176 1.00 0.00 O ATOM 331 CB ILE A 22 25.562 24.809 14.471 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.925 24.684 13.741 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.281 23.455 15.153 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.066 25.214 14.602 1.00 0.00 C ATOM 0 H ILE A 22 24.544 27.348 13.858 1.00 0.00 H new ATOM 0 HA ILE A 22 24.504 24.606 12.656 1.00 0.00 H new ATOM 0 HB ILE A 22 25.574 25.567 15.254 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.111 23.640 13.490 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.889 25.236 12.802 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.109 23.203 15.816 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.360 23.524 15.732 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.175 22.680 14.394 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.007 25.112 14.062 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.891 26.265 14.831 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.117 24.644 15.530 1.00 0.00 H new ATOM 346 N GLY A 23 22.077 25.545 13.095 1.00 0.00 N ATOM 347 CA GLY A 23 20.627 25.603 13.303 1.00 0.00 C ATOM 348 C GLY A 23 20.194 26.837 14.092 1.00 0.00 C ATOM 349 O GLY A 23 19.680 27.809 13.539 1.00 0.00 O ATOM 0 H GLY A 23 22.330 25.762 12.131 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.125 25.601 12.336 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.304 24.707 13.832 1.00 0.00 H new ATOM 353 N GLU A 24 20.421 26.810 15.400 1.00 0.00 N ATOM 354 CA GLU A 24 19.958 27.821 16.355 1.00 0.00 C ATOM 355 C GLU A 24 21.097 28.419 17.208 1.00 0.00 C ATOM 356 O GLU A 24 20.900 29.394 17.935 1.00 0.00 O ATOM 357 CB GLU A 24 18.813 27.179 17.145 1.00 0.00 C ATOM 358 CG GLU A 24 18.089 28.147 18.085 1.00 0.00 C ATOM 359 CD GLU A 24 16.579 27.893 18.204 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.842 28.846 18.559 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.082 26.779 17.926 1.00 0.00 O1- ATOM 0 H GLU A 24 20.950 26.060 15.844 1.00 0.00 H new ATOM 0 HA GLU A 24 19.582 28.707 15.843 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.091 26.760 16.444 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.209 26.348 17.729 1.00 0.00 H new ATOM 0 HG2 GLU A 24 18.537 28.078 19.076 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.249 29.166 17.733 1.00 0.00 H new ATOM 368 N LYS A 25 22.322 27.913 17.043 1.00 0.00 N ATOM 369 CA LYS A 25 23.566 28.446 17.626 1.00 0.00 C ATOM 370 C LYS A 25 24.612 28.723 16.542 1.00 0.00 C ATOM 371 O LYS A 25 24.413 28.325 15.393 1.00 0.00 O ATOM 372 CB LYS A 25 24.056 27.523 18.742 1.00 0.00 C ATOM 373 CG LYS A 25 24.284 26.066 18.322 1.00 0.00 C ATOM 374 CD LYS A 25 24.975 25.381 19.498 1.00 0.00 C ATOM 375 CE LYS A 25 25.078 23.867 19.316 1.00 0.00 C ATOM 376 NZ LYS A 25 25.993 23.279 20.318 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.486 27.082 16.474 1.00 0.00 H new ATOM 0 HA LYS A 25 23.370 29.414 18.087 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.989 27.921 19.139 1.00 0.00 H new ATOM 0 HB3 LYS A 25 23.330 27.542 19.555 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.338 25.577 18.089 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.900 26.013 17.425 1.00 0.00 H new ATOM 0 HD2 LYS A 25 25.975 25.798 19.621 1.00 0.00 H new ATOM 0 HD3 LYS A 25 24.425 25.597 20.414 1.00 0.00 H new ATOM 0 HE2 LYS A 25 24.090 23.417 19.411 1.00 0.00 H new ATOM 0 HE3 LYS A 25 25.437 23.640 18.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 26.048 22.250 20.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 26.940 23.695 20.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 25.635 23.478 21.274 1.00 0.00 H new ATOM 390 N CYS A 26 25.704 29.411 16.880 1.00 0.00 N ATOM 391 CA CYS A 26 26.742 29.777 15.912 1.00 0.00 C ATOM 392 C CYS A 26 28.164 29.627 16.470 1.00 0.00 C ATOM 393 O CYS A 26 28.443 30.028 17.603 1.00 0.00 O ATOM 394 CB CYS A 26 26.503 31.203 15.403 1.00 0.00 C ATOM 395 SG CYS A 26 27.324 31.559 13.828 1.00 0.00 S ATOM 0 H CYS A 26 25.894 29.730 17.830 1.00 0.00 H new ATOM 0 HA CYS A 26 26.667 29.076 15.080 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.431 31.364 15.289 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.853 31.911 16.154 1.00 0.00 H new ATOM 400 N GLU A 27 29.058 29.067 15.659 1.00 0.00 N ATOM 401 CA GLU A 27 30.507 28.975 15.887 1.00 0.00 C ATOM 402 C GLU A 27 31.263 29.877 14.884 1.00 0.00 C ATOM 403 O GLU A 27 30.643 30.652 14.150 1.00 0.00 O ATOM 404 CB GLU A 27 30.938 27.498 15.784 1.00 0.00 C ATOM 405 CG GLU A 27 30.277 26.569 16.817 1.00 0.00 C ATOM 406 CD GLU A 27 30.737 26.781 18.265 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.945 27.035 18.499 1.00 0.00 O ATOM 408 OE2 GLU A 27 29.892 26.627 19.183 1.00 0.00 O1- ATOM 0 H GLU A 27 28.781 28.640 14.775 1.00 0.00 H new ATOM 0 HA GLU A 27 30.757 29.333 16.886 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.705 27.133 14.784 1.00 0.00 H new ATOM 0 HB3 GLU A 27 32.020 27.439 15.901 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.197 26.708 16.770 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.478 25.535 16.535 1.00 0.00 H new ATOM 415 N CYS A 28 32.595 29.782 14.828 1.00 0.00 N ATOM 416 CA CYS A 28 33.449 30.556 13.914 1.00 0.00 C ATOM 417 C CYS A 28 34.438 29.661 13.132 1.00 0.00 C ATOM 418 O CYS A 28 34.714 28.532 13.543 1.00 0.00 O ATOM 419 CB CYS A 28 34.182 31.656 14.698 1.00 0.00 C ATOM 420 SG CYS A 28 33.173 32.779 15.705 1.00 0.00 S ATOM 0 H CYS A 28 33.124 29.151 15.430 1.00 0.00 H new ATOM 0 HA CYS A 28 32.808 31.022 13.166 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.907 31.175 15.354 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.746 32.258 13.986 1.00 0.00 H new ATOM 425 N VAL A 29 34.982 30.153 12.008 1.00 0.00 N ATOM 426 CA VAL A 29 35.867 29.379 11.103 1.00 0.00 C ATOM 427 C VAL A 29 37.361 29.780 11.138 1.00 0.00 C ATOM 428 O VAL A 29 37.739 30.816 10.585 1.00 0.00 O ATOM 429 CB VAL A 29 35.341 29.377 9.654 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.044 28.563 9.570 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.063 30.755 9.040 1.00 0.00 C ATOM 0 H VAL A 29 34.822 31.110 11.692 1.00 0.00 H new ATOM 0 HA VAL A 29 35.831 28.366 11.503 1.00 0.00 H new ATOM 0 HB VAL A 29 36.156 28.939 9.078 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.678 28.566 8.543 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.237 27.537 9.883 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.293 29.006 10.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.698 30.632 8.020 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.311 31.273 9.635 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.983 31.340 9.028 1.00 0.00 H new ATOM 441 N PRO A 30 38.266 28.952 11.707 1.00 0.00 N ATOM 442 CA PRO A 30 39.716 29.175 11.668 1.00 0.00 C ATOM 443 C PRO A 30 40.322 28.751 10.309 1.00 0.00 C ATOM 444 O PRO A 30 41.244 27.934 10.245 1.00 0.00 O ATOM 445 CB PRO A 30 40.250 28.393 12.875 1.00 0.00 C ATOM 446 CG PRO A 30 39.328 27.178 12.924 1.00 0.00 C ATOM 447 CD PRO A 30 37.981 27.745 12.475 1.00 0.00 C ATOM 0 HA PRO A 30 39.995 30.226 11.741 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.293 28.105 12.741 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.197 28.979 13.793 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.672 26.384 12.261 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.273 26.754 13.927 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.439 27.020 11.868 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.352 27.974 13.335 1.00 0.00 H new ATOM 455 N TYR A 31 39.755 29.264 9.208 1.00 0.00 N ATOM 456 CA TYR A 31 40.177 29.025 7.815 1.00 0.00 C ATOM 457 C TYR A 31 41.021 30.185 7.288 1.00 0.00 C ATOM 458 O TYR A 31 40.631 31.359 7.505 1.00 0.00 O ATOM 459 CB TYR A 31 38.960 28.794 6.896 1.00 0.00 C ATOM 460 CG TYR A 31 37.939 27.732 7.283 1.00 0.00 C ATOM 461 CD1 TYR A 31 36.677 27.755 6.659 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.208 26.743 8.250 1.00 0.00 C ATOM 463 CE1 TYR A 31 35.673 26.845 7.043 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.200 25.846 8.649 1.00 0.00 C ATOM 465 CZ TYR A 31 35.920 25.906 8.063 1.00 0.00 C ATOM 466 OH TYR A 31 34.934 25.063 8.461 1.00 0.00 O ATOM 467 OXT TYR A 31 42.053 29.926 6.632 1.00 0.00 O1- ATOM 0 H TYR A 31 38.950 29.888 9.264 1.00 0.00 H new ATOM 0 HA TYR A 31 40.789 28.123 7.811 1.00 0.00 H new ATOM 0 HB2 TYR A 31 38.431 29.743 6.804 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.338 28.543 5.905 1.00 0.00 H new ATOM 0 HD1 TYR A 31 36.477 28.476 5.880 1.00 0.00 H new ATOM 0 HD2 TYR A 31 39.193 26.673 8.687 1.00 0.00 H new ATOM 0 HE1 TYR A 31 34.711 26.867 6.554 1.00 0.00 H new ATOM 0 HE2 TYR A 31 37.409 25.107 9.409 1.00 0.00 H new ATOM 0 HH TYR A 31 35.270 24.479 9.172 1.00 0.00 H new