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= 0.789 K(o=1.8,f=-2.7) USER MOD Set 1.2: A 27 THR OG1 : rot -65:sc= 0.995 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 149:sc= 0.452 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.416 K(o=0.87,f=-1.7) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.915 K(o=1.8,f=1.1) USER MOD Set 3.2: A 6 THR OG1 : rot -179:sc= 0.852 USER MOD Single : A 1 CYS N :NH3+ 136:sc= 0.118 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 18 LYS NZ :NH3+ -111:sc= 0.927 (180deg=-0.572!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 21 THR OG1 : rot 2:sc= 1.04 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.115 30.034 25.665 1.00 0.00 N ATOM 2 CA CYS A 1 44.245 28.576 25.921 1.00 0.00 C ATOM 3 C CYS A 1 45.678 28.286 26.368 1.00 0.00 C ATOM 4 O CYS A 1 46.576 28.984 25.909 1.00 0.00 O ATOM 5 CB CYS A 1 43.867 27.731 24.676 1.00 0.00 C ATOM 6 SG CYS A 1 44.508 26.023 24.593 1.00 0.00 S ATOM 0 H1 CYS A 1 43.591 30.186 24.780 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.602 30.480 26.452 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.061 30.458 25.584 1.00 0.00 H new ATOM 0 HA CYS A 1 43.546 28.291 26.708 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.780 27.686 24.617 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.212 28.264 23.790 1.00 0.00 H new ATOM 11 N SER A 2 45.884 27.270 27.219 1.00 0.00 N ATOM 12 CA SER A 2 47.211 26.868 27.704 1.00 0.00 C ATOM 13 C SER A 2 47.572 25.451 27.238 1.00 0.00 C ATOM 14 O SER A 2 48.273 25.295 26.245 1.00 0.00 O ATOM 15 CB SER A 2 47.316 27.048 29.222 1.00 0.00 C ATOM 16 OG SER A 2 46.912 28.357 29.595 1.00 0.00 O ATOM 0 H SER A 2 45.126 26.699 27.593 1.00 0.00 H new ATOM 0 HA SER A 2 47.956 27.529 27.261 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.691 26.310 29.726 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.342 26.871 29.545 1.00 0.00 H new ATOM 0 HG SER A 2 46.983 28.457 30.567 1.00 0.00 H new ATOM 22 N ASN A 3 47.116 24.396 27.920 1.00 0.00 N ATOM 23 CA ASN A 3 47.408 23.015 27.504 1.00 0.00 C ATOM 24 C ASN A 3 46.576 22.625 26.269 1.00 0.00 C ATOM 25 O ASN A 3 45.440 22.160 26.397 1.00 0.00 O ATOM 26 CB ASN A 3 47.228 22.048 28.683 1.00 0.00 C ATOM 27 CG ASN A 3 47.928 20.729 28.383 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.072 20.696 27.969 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.276 19.606 28.552 1.00 0.00 N ATOM 0 H ASN A 3 46.544 24.468 28.761 1.00 0.00 H new ATOM 0 HA ASN A 3 48.453 22.947 27.201 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.638 22.489 29.592 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.167 21.874 28.863 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.727 18.717 28.337 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.317 19.620 28.898 1.00 0.00 H new ATOM 36 N LEU A 4 47.146 22.806 25.074 1.00 0.00 N ATOM 37 CA LEU A 4 46.554 22.560 23.759 1.00 0.00 C ATOM 38 C LEU A 4 45.760 21.249 23.653 1.00 0.00 C ATOM 39 O LEU A 4 44.613 21.263 23.198 1.00 0.00 O ATOM 40 CB LEU A 4 47.627 22.659 22.660 1.00 0.00 C ATOM 41 CG LEU A 4 48.270 24.047 22.492 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.495 23.934 21.585 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.311 25.057 21.850 1.00 0.00 C ATOM 0 H LEU A 4 48.102 23.153 24.997 1.00 0.00 H new ATOM 0 HA LEU A 4 45.813 23.346 23.612 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.414 21.936 22.877 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.179 22.367 21.710 1.00 0.00 H new ATOM 0 HG LEU A 4 48.537 24.397 23.489 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.951 24.917 21.465 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.217 23.251 22.032 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.192 23.554 20.610 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.810 26.021 21.752 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.014 24.701 20.864 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.426 25.168 22.477 1.00 0.00 H new ATOM 55 N SER A 5 46.341 20.123 24.090 1.00 0.00 N ATOM 56 CA SER A 5 45.677 18.817 24.076 1.00 0.00 C ATOM 57 C SER A 5 44.391 18.832 24.900 1.00 0.00 C ATOM 58 O SER A 5 43.364 18.366 24.412 1.00 0.00 O ATOM 59 CB SER A 5 46.626 17.701 24.524 1.00 0.00 C ATOM 60 OG SER A 5 47.216 18.002 25.781 1.00 0.00 O ATOM 0 H SER A 5 47.289 20.095 24.464 1.00 0.00 H new ATOM 0 HA SER A 5 45.394 18.605 23.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.079 16.761 24.592 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.407 17.562 23.777 1.00 0.00 H new ATOM 0 HG SER A 5 47.816 17.273 26.044 1.00 0.00 H new ATOM 66 N THR A 6 44.404 19.388 26.119 1.00 0.00 N ATOM 67 CA THR A 6 43.196 19.498 26.952 1.00 0.00 C ATOM 68 C THR A 6 42.199 20.465 26.302 1.00 0.00 C ATOM 69 O THR A 6 41.003 20.201 26.355 1.00 0.00 O ATOM 70 CB THR A 6 43.488 19.939 28.398 1.00 0.00 C ATOM 71 OG1 THR A 6 44.522 19.163 28.952 1.00 0.00 O ATOM 72 CG2 THR A 6 42.289 19.747 29.328 1.00 0.00 C ATOM 0 H THR A 6 45.243 19.771 26.554 1.00 0.00 H new ATOM 0 HA THR A 6 42.768 18.497 27.012 1.00 0.00 H new ATOM 0 HB THR A 6 43.749 20.995 28.329 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.685 19.447 29.876 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.553 20.074 30.334 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.448 20.336 28.963 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.011 18.693 29.351 1.00 0.00 H new ATOM 80 N CYS A 7 42.647 21.557 25.665 1.00 0.00 N ATOM 81 CA CYS A 7 41.748 22.492 24.968 1.00 0.00 C ATOM 82 C CYS A 7 41.043 21.765 23.800 1.00 0.00 C ATOM 83 O CYS A 7 39.832 21.893 23.638 1.00 0.00 O ATOM 84 CB CYS A 7 42.512 23.728 24.457 1.00 0.00 C ATOM 85 SG CYS A 7 43.289 24.811 25.699 1.00 0.00 S ATOM 0 H CYS A 7 43.632 21.816 25.618 1.00 0.00 H new ATOM 0 HA CYS A 7 40.997 22.842 25.677 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.291 23.384 23.777 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.820 24.332 23.870 1.00 0.00 H new ATOM 90 N VAL A 8 41.779 20.976 23.000 1.00 0.00 N ATOM 91 CA VAL A 8 41.251 20.170 21.876 1.00 0.00 C ATOM 92 C VAL A 8 40.305 19.098 22.398 1.00 0.00 C ATOM 93 O VAL A 8 39.191 18.990 21.896 1.00 0.00 O ATOM 94 CB VAL A 8 42.383 19.579 21.024 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.892 18.531 20.017 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.053 20.698 20.219 1.00 0.00 C ATOM 0 H VAL A 8 42.787 20.875 23.117 1.00 0.00 H new ATOM 0 HA VAL A 8 40.682 20.826 21.217 1.00 0.00 H new ATOM 0 HB VAL A 8 43.072 19.099 21.720 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.739 18.151 19.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.416 17.708 20.551 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.172 18.988 19.338 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.857 20.279 19.614 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.316 21.169 19.568 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.463 21.442 20.902 1.00 0.00 H new ATOM 106 N LEU A 9 40.698 18.304 23.403 1.00 0.00 N ATOM 107 CA LEU A 9 39.807 17.287 24.005 1.00 0.00 C ATOM 108 C LEU A 9 38.554 18.000 24.557 1.00 0.00 C ATOM 109 O LEU A 9 37.454 17.492 24.362 1.00 0.00 O ATOM 110 CB LEU A 9 40.525 16.484 25.096 1.00 0.00 C ATOM 111 CG LEU A 9 41.555 15.473 24.574 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.318 14.868 25.752 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.908 14.323 23.802 1.00 0.00 C ATOM 0 H LEU A 9 41.628 18.342 23.821 1.00 0.00 H new ATOM 0 HA LEU A 9 39.509 16.567 23.242 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.027 17.179 25.769 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.779 15.951 25.686 1.00 0.00 H new ATOM 0 HG LEU A 9 42.217 16.017 23.900 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.050 14.150 25.381 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.831 15.660 26.298 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.618 14.362 26.418 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.681 13.637 23.455 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.216 13.790 24.455 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.365 14.721 22.945 1.00 0.00 H new ATOM 125 N GLY A 10 38.715 19.179 25.157 1.00 0.00 N ATOM 126 CA GLY A 10 37.630 20.013 25.677 1.00 0.00 C ATOM 127 C GLY A 10 36.671 20.352 24.524 1.00 0.00 C ATOM 128 O GLY A 10 35.461 20.289 24.720 1.00 0.00 O ATOM 0 H GLY A 10 39.636 19.595 25.300 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.097 19.488 26.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.032 20.927 26.114 1.00 0.00 H new ATOM 132 N LYS A 11 37.191 20.707 23.333 1.00 0.00 N ATOM 133 CA LYS A 11 36.370 21.057 22.166 1.00 0.00 C ATOM 134 C LYS A 11 35.610 19.791 21.735 1.00 0.00 C ATOM 135 O LYS A 11 34.415 19.859 21.471 1.00 0.00 O ATOM 136 CB LYS A 11 37.212 21.620 21.009 1.00 0.00 C ATOM 137 CG LYS A 11 37.583 23.096 21.191 1.00 0.00 C ATOM 138 CD LYS A 11 36.343 23.998 21.140 1.00 0.00 C ATOM 139 CE LYS A 11 36.734 25.469 20.962 1.00 0.00 C ATOM 140 NZ LYS A 11 35.527 26.300 20.796 1.00 0.00 N ATOM 0 H LYS A 11 38.194 20.758 23.157 1.00 0.00 H new ATOM 0 HA LYS A 11 35.672 21.849 22.438 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.125 21.032 20.914 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.659 21.504 20.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.092 23.229 22.146 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.284 23.395 20.412 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.699 23.688 20.317 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.767 23.881 22.058 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.302 25.809 21.828 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.382 25.578 20.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.701 27.248 21.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.297 26.380 19.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.730 25.859 21.298 1.00 0.00 H new ATOM 154 N LEU A 12 36.260 18.627 21.673 1.00 0.00 N ATOM 155 CA LEU A 12 35.583 17.355 21.316 1.00 0.00 C ATOM 156 C LEU A 12 34.473 17.089 22.337 1.00 0.00 C ATOM 157 O LEU A 12 33.363 16.738 21.957 1.00 0.00 O ATOM 158 CB LEU A 12 36.586 16.198 21.148 1.00 0.00 C ATOM 159 CG LEU A 12 37.627 16.422 20.043 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.547 15.208 19.955 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.017 16.644 18.657 1.00 0.00 C ATOM 0 H LEU A 12 37.257 18.527 21.864 1.00 0.00 H new ATOM 0 HA LEU A 12 35.113 17.438 20.336 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.105 16.042 22.094 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.035 15.283 20.932 1.00 0.00 H new ATOM 0 HG LEU A 12 38.166 17.328 20.320 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.286 15.368 19.170 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.055 15.067 20.909 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.958 14.321 19.723 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.814 16.795 17.929 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.428 15.771 18.375 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.374 17.524 18.679 1.00 0.00 H new ATOM 173 N SER A 13 34.723 17.325 23.638 1.00 0.00 N ATOM 174 CA SER A 13 33.732 17.177 24.722 1.00 0.00 C ATOM 175 C SER A 13 32.615 18.221 24.590 1.00 0.00 C ATOM 176 O SER A 13 31.462 17.916 24.883 1.00 0.00 O ATOM 177 CB SER A 13 34.385 17.299 26.108 1.00 0.00 C ATOM 178 OG SER A 13 35.203 16.188 26.364 1.00 0.00 O ATOM 0 H SER A 13 35.637 17.630 23.973 1.00 0.00 H new ATOM 0 HA SER A 13 33.304 16.179 24.627 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.976 18.213 26.159 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.614 17.375 26.875 1.00 0.00 H new ATOM 0 HG SER A 13 35.613 16.281 27.249 1.00 0.00 H new ATOM 184 N GLN A 14 32.920 19.436 24.103 1.00 0.00 N ATOM 185 CA GLN A 14 31.969 20.545 23.830 1.00 0.00 C ATOM 186 C GLN A 14 30.998 20.062 22.745 1.00 0.00 C ATOM 187 O GLN A 14 29.784 20.136 22.923 1.00 0.00 O ATOM 188 CB GLN A 14 32.747 21.798 23.490 1.00 0.00 C ATOM 189 CG GLN A 14 31.966 23.131 23.409 1.00 0.00 C ATOM 190 CD GLN A 14 32.921 24.337 23.315 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.231 24.884 22.263 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.458 24.814 24.415 1.00 0.00 N ATOM 0 H GLN A 14 33.881 19.691 23.876 1.00 0.00 H new ATOM 0 HA GLN A 14 31.366 20.815 24.697 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.535 21.916 24.234 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.237 21.638 22.530 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.308 23.117 22.540 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.330 23.236 24.288 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.232 24.394 25.317 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.101 25.605 24.367 1.00 0.00 H new ATOM 201 N GLU A 15 31.516 19.453 21.659 1.00 0.00 N ATOM 202 CA GLU A 15 30.689 18.896 20.577 1.00 0.00 C ATOM 203 C GLU A 15 29.888 17.655 21.106 1.00 0.00 C ATOM 204 O GLU A 15 28.700 17.551 20.815 1.00 0.00 O ATOM 205 CB GLU A 15 31.510 18.523 19.347 1.00 0.00 C ATOM 206 CG GLU A 15 32.314 19.686 18.737 1.00 0.00 C ATOM 207 CD GLU A 15 31.558 21.030 18.725 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.586 21.187 17.951 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.876 21.943 19.524 1.00 0.00 O ATOM 0 H GLU A 15 32.518 19.335 21.511 1.00 0.00 H new ATOM 0 HA GLU A 15 29.992 19.673 20.262 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.200 17.723 19.616 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.839 18.124 18.586 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.241 19.807 19.297 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.591 19.427 17.715 1.00 0.00 H new ATOM 216 N LEU A 16 30.483 16.779 21.927 1.00 0.00 N ATOM 217 CA LEU A 16 29.785 15.625 22.517 1.00 0.00 C ATOM 218 C LEU A 16 28.620 16.135 23.394 1.00 0.00 C ATOM 219 O LEU A 16 27.525 15.585 23.321 1.00 0.00 O ATOM 220 CB LEU A 16 30.730 14.744 23.359 1.00 0.00 C ATOM 221 CG LEU A 16 31.694 13.855 22.555 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.730 13.229 23.494 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.962 12.705 21.864 1.00 0.00 C ATOM 0 H LEU A 16 31.463 16.849 22.202 1.00 0.00 H new ATOM 0 HA LEU A 16 29.405 15.006 21.704 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.317 15.391 24.011 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.126 14.105 24.004 1.00 0.00 H new ATOM 0 HG LEU A 16 32.164 14.493 21.807 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.410 12.601 22.919 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.296 14.018 23.989 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.222 12.622 24.244 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.678 12.101 21.307 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.469 12.085 22.613 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.216 13.108 21.179 1.00 0.00 H new ATOM 235 N HIS A 17 28.820 17.207 24.180 1.00 0.00 N ATOM 236 CA HIS A 17 27.764 17.805 25.004 1.00 0.00 C ATOM 237 C HIS A 17 26.658 18.365 24.096 1.00 0.00 C ATOM 238 O HIS A 17 25.475 18.243 24.419 1.00 0.00 O ATOM 239 CB HIS A 17 28.358 18.862 25.941 1.00 0.00 C ATOM 240 CG HIS A 17 27.437 19.155 27.099 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.272 19.886 27.053 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.584 18.695 28.384 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.745 19.894 28.290 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.516 19.200 29.141 1.00 0.00 N ATOM 0 H HIS A 17 29.720 17.681 24.259 1.00 0.00 H new ATOM 0 HA HIS A 17 27.309 17.046 25.640 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.320 18.515 26.319 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.546 19.779 25.383 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.378 18.059 28.747 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.826 20.392 28.562 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.357 19.066 30.140 1.00 0.00 H new ATOM 252 N LYS A 18 27.000 18.968 22.938 1.00 0.00 N ATOM 253 CA LYS A 18 25.993 19.479 21.972 1.00 0.00 C ATOM 254 C LYS A 18 25.163 18.283 21.512 1.00 0.00 C ATOM 255 O LYS A 18 23.935 18.348 21.548 1.00 0.00 O ATOM 256 CB LYS A 18 26.618 20.205 20.774 1.00 0.00 C ATOM 257 CG LYS A 18 27.242 21.567 21.107 1.00 0.00 C ATOM 258 CD LYS A 18 27.989 22.084 19.869 1.00 0.00 C ATOM 259 CE LYS A 18 28.863 23.302 20.174 1.00 0.00 C ATOM 260 NZ LYS A 18 29.769 23.586 19.037 1.00 0.00 N ATOM 0 H LYS A 18 27.966 19.115 22.645 1.00 0.00 H new ATOM 0 HA LYS A 18 25.374 20.227 22.467 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.385 19.565 20.338 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.852 20.348 20.012 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.468 22.275 21.404 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.927 21.473 21.949 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.613 21.286 19.466 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.266 22.345 19.096 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.233 24.169 20.370 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.447 23.121 21.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.750 23.379 19.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.505 22.991 18.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.689 24.588 18.771 1.00 0.00 H new ATOM 274 N LEU A 19 25.822 17.165 21.140 1.00 0.00 N ATOM 275 CA LEU A 19 25.181 15.898 20.720 1.00 0.00 C ATOM 276 C LEU A 19 24.245 15.371 21.830 1.00 0.00 C ATOM 277 O LEU A 19 23.157 14.915 21.504 1.00 0.00 O ATOM 278 CB LEU A 19 26.204 14.850 20.282 1.00 0.00 C ATOM 279 CG LEU A 19 27.022 15.188 19.023 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.124 14.142 18.817 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.180 15.216 17.745 1.00 0.00 C ATOM 0 H LEU A 19 26.841 17.116 21.123 1.00 0.00 H new ATOM 0 HA LEU A 19 24.572 16.108 19.841 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.897 14.681 21.106 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.680 13.910 20.109 1.00 0.00 H new ATOM 0 HG LEU A 19 27.431 16.184 19.193 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.698 14.389 17.924 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.786 14.135 19.683 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.673 13.157 18.697 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.817 15.460 16.895 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.724 14.238 17.588 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.398 15.969 17.841 1.00 0.00 H new ATOM 293 N GLN A 20 24.588 15.512 23.117 1.00 0.00 N ATOM 294 CA GLN A 20 23.713 15.091 24.231 1.00 0.00 C ATOM 295 C GLN A 20 22.439 15.973 24.306 1.00 0.00 C ATOM 296 O GLN A 20 21.386 15.494 24.744 1.00 0.00 O ATOM 297 CB GLN A 20 24.432 15.193 25.596 1.00 0.00 C ATOM 298 CG GLN A 20 25.518 14.136 25.843 1.00 0.00 C ATOM 299 CD GLN A 20 26.160 14.362 27.211 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.090 15.136 27.367 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.698 13.720 28.267 1.00 0.00 N ATOM 0 H GLN A 20 25.473 15.918 23.419 1.00 0.00 H new ATOM 0 HA GLN A 20 23.447 14.053 24.031 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.884 16.181 25.678 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.687 15.117 26.388 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.084 13.137 25.796 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.276 14.191 25.062 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.921 13.067 28.167 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.118 13.877 29.183 1.00 0.00 H new ATOM 310 N THR A 21 22.521 17.249 23.896 1.00 0.00 N ATOM 311 CA THR A 21 21.404 18.209 23.905 1.00 0.00 C ATOM 312 C THR A 21 20.560 18.252 22.618 1.00 0.00 C ATOM 313 O THR A 21 19.357 18.499 22.698 1.00 0.00 O ATOM 314 CB THR A 21 21.854 19.640 24.256 1.00 0.00 C ATOM 315 OG1 THR A 21 22.914 20.124 23.456 1.00 0.00 O ATOM 316 CG2 THR A 21 22.325 19.726 25.711 1.00 0.00 C ATOM 0 H THR A 21 23.388 17.652 23.540 1.00 0.00 H new ATOM 0 HA THR A 21 20.760 17.818 24.693 1.00 0.00 H new ATOM 0 HB THR A 21 20.970 20.252 24.076 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.152 19.450 22.785 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.637 20.747 25.933 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.508 19.444 26.375 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.166 19.049 25.862 1.00 0.00 H new ATOM 324 N TYR A 22 21.133 17.963 21.437 1.00 0.00 N ATOM 325 CA TYR A 22 20.428 17.964 20.127 1.00 0.00 C ATOM 326 C TYR A 22 19.096 17.181 20.145 1.00 0.00 C ATOM 327 O TYR A 22 18.096 17.765 19.729 1.00 0.00 O ATOM 328 CB TYR A 22 21.361 17.578 18.982 1.00 0.00 C ATOM 329 CG TYR A 22 22.134 18.742 18.382 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.436 19.854 17.873 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.542 18.718 18.313 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.131 20.964 17.351 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.244 19.813 17.775 1.00 0.00 C ATOM 334 CZ TYR A 22 23.542 20.947 17.311 1.00 0.00 C ATOM 335 OH TYR A 22 24.229 22.011 16.821 1.00 0.00 O ATOM 0 H TYR A 22 22.119 17.716 21.356 1.00 0.00 H new ATOM 0 HA TYR A 22 20.126 18.993 19.934 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.071 16.834 19.343 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.774 17.103 18.196 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.356 19.857 17.883 1.00 0.00 H new ATOM 0 HD2 TYR A 22 24.084 17.856 18.674 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.587 21.822 16.984 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.322 19.786 17.717 1.00 0.00 H new ATOM 0 HH TYR A 22 25.191 21.830 16.869 1.00 0.00 H new ATOM 345 N PRO A 23 19.008 15.959 20.723 1.00 0.00 N ATOM 346 CA PRO A 23 17.775 15.154 20.822 1.00 0.00 C ATOM 347 C PRO A 23 16.627 15.830 21.623 1.00 0.00 C ATOM 348 O PRO A 23 15.508 15.313 21.638 1.00 0.00 O ATOM 349 CB PRO A 23 18.173 13.857 21.529 1.00 0.00 C ATOM 350 CG PRO A 23 19.661 13.709 21.220 1.00 0.00 C ATOM 351 CD PRO A 23 20.131 15.155 21.194 1.00 0.00 C ATOM 0 HA PRO A 23 17.381 15.008 19.816 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.992 13.916 22.602 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.601 13.007 21.156 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.179 13.127 21.982 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.831 13.209 20.267 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.446 15.476 22.187 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.991 15.269 20.534 1.00 0.00 H new ATOM 359 N ARG A 24 16.887 16.975 22.290 1.00 0.00 N ATOM 360 CA ARG A 24 15.930 17.787 23.074 1.00 0.00 C ATOM 361 C ARG A 24 15.772 19.211 22.507 1.00 0.00 C ATOM 362 O ARG A 24 14.671 19.760 22.543 1.00 0.00 O ATOM 363 CB ARG A 24 16.361 17.808 24.551 1.00 0.00 C ATOM 364 CG ARG A 24 15.328 17.145 25.479 1.00 0.00 C ATOM 365 CD ARG A 24 15.818 17.162 26.932 1.00 0.00 C ATOM 366 NE ARG A 24 14.745 16.822 27.896 1.00 0.00 N ATOM 367 CZ ARG A 24 14.642 15.756 28.674 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.428 14.720 28.547 1.00 0.00 N ATOM 369 NH2 ARG A 24 13.739 15.715 29.619 1.00 0.00 N ATOM 0 H ARG A 24 17.823 17.381 22.297 1.00 0.00 H new ATOM 0 HA ARG A 24 14.947 17.323 23.000 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.318 17.296 24.654 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.517 18.840 24.865 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.375 17.669 25.405 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.152 16.117 25.161 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.640 16.455 27.043 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.214 18.150 27.167 1.00 0.00 H new ATOM 0 HE ARG A 24 13.985 17.499 27.970 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.152 14.714 27.829 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.317 13.917 29.166 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.111 16.506 29.759 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.663 14.892 30.216 1.00 0.00 H new ATOM 383 N THR A 25 16.834 19.819 21.976 1.00 0.00 N ATOM 384 CA THR A 25 16.784 21.162 21.385 1.00 0.00 C ATOM 385 C THR A 25 17.803 21.332 20.250 1.00 0.00 C ATOM 386 O THR A 25 18.982 21.032 20.415 1.00 0.00 O ATOM 387 CB THR A 25 16.934 22.231 22.486 1.00 0.00 C ATOM 388 OG1 THR A 25 16.399 23.451 22.026 1.00 0.00 O ATOM 389 CG2 THR A 25 18.347 22.472 23.020 1.00 0.00 C ATOM 0 H THR A 25 17.760 19.393 21.943 1.00 0.00 H new ATOM 0 HA THR A 25 15.807 21.298 20.922 1.00 0.00 H new ATOM 0 HB THR A 25 16.385 21.826 23.336 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.491 24.133 22.724 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.319 23.245 23.788 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.736 21.549 23.449 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.994 22.794 22.204 1.00 0.00 H new ATOM 397 N ASN A 26 17.352 21.798 19.078 1.00 0.00 N ATOM 398 CA ASN A 26 18.196 22.012 17.888 1.00 0.00 C ATOM 399 C ASN A 26 18.330 23.487 17.480 1.00 0.00 C ATOM 400 O ASN A 26 19.358 23.872 16.933 1.00 0.00 O ATOM 401 CB ASN A 26 17.695 21.121 16.734 1.00 0.00 C ATOM 402 CG ASN A 26 16.254 21.392 16.321 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.850 22.513 16.052 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.417 20.383 16.297 1.00 0.00 N ATOM 0 H ASN A 26 16.374 22.042 18.924 1.00 0.00 H new ATOM 0 HA ASN A 26 19.212 21.715 18.148 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.343 21.266 15.870 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.787 20.076 17.030 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.438 20.538 16.055 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.745 19.443 16.520 1.00 0.00 H new ATOM 411 N THR A 27 17.329 24.318 17.778 1.00 0.00 N ATOM 412 CA THR A 27 17.277 25.750 17.454 1.00 0.00 C ATOM 413 C THR A 27 16.621 26.515 18.608 1.00 0.00 C ATOM 414 O THR A 27 15.647 26.050 19.208 1.00 0.00 O ATOM 415 CB THR A 27 16.526 26.004 16.129 1.00 0.00 C ATOM 416 OG1 THR A 27 15.310 25.289 16.045 1.00 0.00 O ATOM 417 CG2 THR A 27 17.359 25.612 14.910 1.00 0.00 C ATOM 0 H THR A 27 16.496 24.000 18.273 1.00 0.00 H new ATOM 0 HA THR A 27 18.297 26.111 17.320 1.00 0.00 H new ATOM 0 HB THR A 27 16.328 27.076 16.128 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.497 24.327 16.030 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.789 25.809 14.002 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.279 26.196 14.895 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.604 24.551 14.962 1.00 0.00 H new ATOM 425 N GLY A 28 17.174 27.681 18.969 1.00 0.00 N ATOM 426 CA GLY A 28 16.680 28.491 20.092 1.00 0.00 C ATOM 427 C GLY A 28 17.741 29.374 20.750 1.00 0.00 C ATOM 428 O GLY A 28 17.588 30.590 20.803 1.00 0.00 O ATOM 0 H GLY A 28 17.977 28.090 18.491 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.867 29.124 19.737 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.260 27.826 20.846 1.00 0.00 H new ATOM 432 N SER A 29 18.797 28.761 21.285 1.00 0.00 N ATOM 433 CA SER A 29 19.907 29.438 21.975 1.00 0.00 C ATOM 434 C SER A 29 21.241 29.086 21.315 1.00 0.00 C ATOM 435 O SER A 29 21.707 27.959 21.441 1.00 0.00 O ATOM 436 CB SER A 29 19.956 29.061 23.459 1.00 0.00 C ATOM 437 OG SER A 29 18.778 29.478 24.123 1.00 0.00 O ATOM 0 H SER A 29 18.912 27.748 21.252 1.00 0.00 H new ATOM 0 HA SER A 29 19.735 30.511 21.897 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.074 27.982 23.561 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.825 29.522 23.927 1.00 0.00 H new ATOM 0 HG SER A 29 18.829 29.226 25.069 1.00 0.00 H new ATOM 443 N GLY A 30 21.824 30.049 20.596 1.00 0.00 N ATOM 444 CA GLY A 30 23.159 29.909 19.931 1.00 0.00 C ATOM 445 C GLY A 30 24.113 31.028 20.365 1.00 0.00 C ATOM 446 O GLY A 30 24.330 31.246 21.554 1.00 0.00 O ATOM 0 H GLY A 30 21.394 30.962 20.447 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.593 28.940 20.180 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.034 29.933 18.849 1.00 0.00 H new ATOM 450 N THR A 31 24.668 31.770 19.388 1.00 0.00 N ATOM 451 CA THR A 31 25.582 32.889 19.625 1.00 0.00 C ATOM 452 C THR A 31 24.839 34.247 19.306 1.00 0.00 C ATOM 453 O THR A 31 24.511 34.476 18.149 1.00 0.00 O ATOM 454 CB THR A 31 26.907 32.749 18.901 1.00 0.00 C ATOM 455 OG1 THR A 31 27.748 33.836 19.222 1.00 0.00 O ATOM 456 CG2 THR A 31 26.879 32.618 17.376 1.00 0.00 C ATOM 0 H THR A 31 24.487 31.601 18.398 1.00 0.00 H new ATOM 0 HA THR A 31 25.858 32.886 20.679 1.00 0.00 H new ATOM 0 HB THR A 31 27.273 31.788 19.261 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.603 33.738 18.752 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.898 32.526 17.000 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.308 31.732 17.097 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.411 33.502 16.943 1.00 0.00 H new ATOM 464 N PRO A 32 24.531 35.091 20.302 1.00 0.00 N ATOM 465 CA PRO A 32 23.776 36.353 20.113 1.00 0.00 C ATOM 466 C PRO A 32 24.266 37.323 18.996 1.00 0.00 C ATOM 467 O PRO A 32 23.492 38.192 18.608 1.00 0.00 O ATOM 468 CB PRO A 32 23.850 37.079 21.458 1.00 0.00 C ATOM 469 CG PRO A 32 23.976 35.935 22.465 1.00 0.00 C ATOM 470 CD PRO A 32 24.837 34.917 21.718 1.00 0.00 C ATOM 0 HA PRO A 32 22.777 36.071 19.781 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.705 37.753 21.505 1.00 0.00 H new ATOM 0 HB3 PRO A 32 22.959 37.680 21.641 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.449 36.262 23.391 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.003 35.523 22.732 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.896 35.086 21.912 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.611 33.902 22.044 1.00 0.00 H new HETATM 478 N NH2 A 33 25.508 37.256 18.510 1.00 0.00 N TER 481 NH2 A 33