USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 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= 0.797 K(o=2,f=-3.8!) USER MOD Set 1.2: A 27 THR OG1 : rot -65:sc= 1.19 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.875 K(o=1.8,f=-6.3!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.913 K(o=1.8,f=-2.7) USER MOD Set 3.1: A 11 LYS NZ :NH3+ -174:sc= 0.218 (180deg=-0.0762) USER MOD Set 3.2: A 14 GLN : amide:sc= 0.223 K(o=0.44,f=-1) USER MOD Set 4.1: A 3 ASN : amide:sc= 0.838 X(o=1.6,f=1.2) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 4.3: A 6 THR OG1 : rot 180:sc= 0.744 USER MOD Single : A 1 CYS N :NH3+ 140:sc= 0.0372 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 1.04 (180deg=0.9) USER MOD Single : A 21 THR OG1 : rot 13:sc= 0.317 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 42.722 30.319 23.153 1.00 0.00 N ATOM 2 CA CYS A 1 43.307 29.011 23.430 1.00 0.00 C ATOM 3 C CYS A 1 44.733 29.173 23.963 1.00 0.00 C ATOM 4 O CYS A 1 45.456 30.037 23.482 1.00 0.00 O ATOM 5 CB CYS A 1 43.335 28.113 22.145 1.00 0.00 C ATOM 6 SG CYS A 1 44.200 26.543 22.347 1.00 0.00 S ATOM 0 H1 CYS A 1 42.171 30.273 22.272 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.097 30.593 23.938 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.480 31.024 23.051 1.00 0.00 H new ATOM 0 HA CYS A 1 42.685 28.524 24.180 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.309 27.911 21.836 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.807 28.672 21.337 1.00 0.00 H new ATOM 11 N SER A 2 45.111 28.429 25.008 1.00 0.00 N ATOM 12 CA SER A 2 46.431 28.541 25.688 1.00 0.00 C ATOM 13 C SER A 2 47.363 27.310 25.442 1.00 0.00 C ATOM 14 O SER A 2 48.590 27.464 25.442 1.00 0.00 O ATOM 15 CB SER A 2 46.226 28.720 27.176 1.00 0.00 C ATOM 16 OG SER A 2 45.341 27.731 27.691 1.00 0.00 O ATOM 0 H SER A 2 44.508 27.717 25.421 1.00 0.00 H new ATOM 0 HA SER A 2 46.928 29.410 25.256 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.186 28.657 27.689 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.823 29.713 27.374 1.00 0.00 H new ATOM 0 HG SER A 2 45.225 27.866 28.655 1.00 0.00 H new ATOM 22 N ASN A 3 46.790 26.111 25.230 1.00 0.00 N ATOM 23 CA ASN A 3 47.504 24.863 24.985 1.00 0.00 C ATOM 24 C ASN A 3 46.618 24.004 24.060 1.00 0.00 C ATOM 25 O ASN A 3 45.564 23.532 24.489 1.00 0.00 O ATOM 26 CB ASN A 3 47.825 24.130 26.298 1.00 0.00 C ATOM 27 CG ASN A 3 48.575 22.850 25.994 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.590 22.866 25.322 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.092 21.705 26.413 1.00 0.00 N ATOM 0 H ASN A 3 45.777 25.990 25.226 1.00 0.00 H new ATOM 0 HA ASN A 3 48.465 25.063 24.511 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.424 24.769 26.946 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.904 23.905 26.835 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.566 20.834 26.176 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.242 21.686 26.976 1.00 0.00 H new ATOM 36 N LEU A 4 47.039 23.797 22.806 1.00 0.00 N ATOM 37 CA LEU A 4 46.324 23.041 21.763 1.00 0.00 C ATOM 38 C LEU A 4 45.590 21.772 22.230 1.00 0.00 C ATOM 39 O LEU A 4 44.366 21.753 22.152 1.00 0.00 O ATOM 40 CB LEU A 4 47.236 22.784 20.543 1.00 0.00 C ATOM 41 CG LEU A 4 46.490 22.185 19.333 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.449 23.143 18.748 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.491 21.846 18.230 1.00 0.00 C ATOM 0 H LEU A 4 47.929 24.168 22.473 1.00 0.00 H new ATOM 0 HA LEU A 4 45.506 23.694 21.460 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.703 23.723 20.244 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.039 22.108 20.836 1.00 0.00 H new ATOM 0 HG LEU A 4 45.974 21.295 19.692 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.955 22.670 17.900 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.708 23.385 19.510 1.00 0.00 H new ATOM 0 HD13 LEU A 4 45.941 24.057 18.417 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.962 21.423 17.376 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.013 22.752 17.921 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.214 21.121 18.605 1.00 0.00 H new ATOM 55 N SER A 5 46.295 20.752 22.709 1.00 0.00 N ATOM 56 CA SER A 5 45.680 19.485 23.160 1.00 0.00 C ATOM 57 C SER A 5 44.554 19.703 24.178 1.00 0.00 C ATOM 58 O SER A 5 43.451 19.184 24.004 1.00 0.00 O ATOM 59 CB SER A 5 46.739 18.502 23.678 1.00 0.00 C ATOM 60 OG SER A 5 47.587 19.101 24.645 1.00 0.00 O ATOM 0 H SER A 5 47.311 20.770 22.800 1.00 0.00 H new ATOM 0 HA SER A 5 45.213 19.034 22.284 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.246 17.634 24.115 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.339 18.141 22.843 1.00 0.00 H new ATOM 0 HG SER A 5 48.247 18.445 24.953 1.00 0.00 H new ATOM 66 N THR A 6 44.792 20.521 25.209 1.00 0.00 N ATOM 67 CA THR A 6 43.781 20.867 26.231 1.00 0.00 C ATOM 68 C THR A 6 42.584 21.591 25.595 1.00 0.00 C ATOM 69 O THR A 6 41.449 21.340 25.997 1.00 0.00 O ATOM 70 CB THR A 6 44.386 21.723 27.357 1.00 0.00 C ATOM 71 OG1 THR A 6 45.611 21.171 27.792 1.00 0.00 O ATOM 72 CG2 THR A 6 43.488 21.770 28.590 1.00 0.00 C ATOM 0 H THR A 6 45.696 20.968 25.365 1.00 0.00 H new ATOM 0 HA THR A 6 43.430 19.933 26.670 1.00 0.00 H new ATOM 0 HB THR A 6 44.511 22.722 26.939 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.985 21.727 28.507 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.956 22.386 29.358 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.522 22.198 28.321 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.343 20.760 28.973 1.00 0.00 H new ATOM 80 N CYS A 7 42.806 22.459 24.599 1.00 0.00 N ATOM 81 CA CYS A 7 41.724 23.146 23.892 1.00 0.00 C ATOM 82 C CYS A 7 40.847 22.127 23.134 1.00 0.00 C ATOM 83 O CYS A 7 39.623 22.269 23.154 1.00 0.00 O ATOM 84 CB CYS A 7 42.291 24.230 22.964 1.00 0.00 C ATOM 85 SG CYS A 7 43.201 25.557 23.819 1.00 0.00 S ATOM 0 H CYS A 7 43.738 22.702 24.264 1.00 0.00 H new ATOM 0 HA CYS A 7 41.084 23.648 24.618 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.956 23.759 22.240 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.470 24.674 22.401 1.00 0.00 H new ATOM 90 N VAL A 8 41.447 21.092 22.514 1.00 0.00 N ATOM 91 CA VAL A 8 40.684 20.038 21.814 1.00 0.00 C ATOM 92 C VAL A 8 39.860 19.255 22.838 1.00 0.00 C ATOM 93 O VAL A 8 38.666 19.073 22.628 1.00 0.00 O ATOM 94 CB VAL A 8 41.545 19.057 20.984 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.649 18.215 20.067 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.560 19.756 20.072 1.00 0.00 C ATOM 0 H VAL A 8 42.458 20.963 22.483 1.00 0.00 H new ATOM 0 HA VAL A 8 40.049 20.552 21.093 1.00 0.00 H new ATOM 0 HB VAL A 8 42.080 18.453 21.717 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.265 17.528 19.487 1.00 0.00 H new ATOM 0 HG12 VAL A 8 39.942 17.647 20.671 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.102 18.871 19.390 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.129 19.008 19.520 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.033 20.402 19.370 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.240 20.356 20.677 1.00 0.00 H new ATOM 106 N LEU A 9 40.460 18.835 23.968 1.00 0.00 N ATOM 107 CA LEU A 9 39.749 18.118 25.052 1.00 0.00 C ATOM 108 C LEU A 9 38.553 18.945 25.545 1.00 0.00 C ATOM 109 O LEU A 9 37.435 18.437 25.598 1.00 0.00 O ATOM 110 CB LEU A 9 40.691 17.815 26.228 1.00 0.00 C ATOM 111 CG LEU A 9 41.800 16.792 25.957 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.701 16.690 27.187 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.248 15.396 25.660 1.00 0.00 C ATOM 0 H LEU A 9 41.451 18.982 24.158 1.00 0.00 H new ATOM 0 HA LEU A 9 39.389 17.173 24.646 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.155 18.749 26.545 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.091 17.457 27.065 1.00 0.00 H new ATOM 0 HG LEU A 9 42.350 17.138 25.082 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.492 15.964 27.000 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.145 17.664 27.395 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.110 16.370 28.045 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.074 14.710 25.475 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.668 15.045 26.514 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.607 15.438 24.779 1.00 0.00 H new ATOM 125 N GLY A 10 38.773 20.234 25.836 1.00 0.00 N ATOM 126 CA GLY A 10 37.723 21.166 26.259 1.00 0.00 C ATOM 127 C GLY A 10 36.595 21.252 25.221 1.00 0.00 C ATOM 128 O GLY A 10 35.431 21.107 25.594 1.00 0.00 O ATOM 0 H GLY A 10 39.697 20.663 25.783 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.314 20.844 27.217 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.154 22.155 26.413 1.00 0.00 H new ATOM 132 N LYS A 11 36.923 21.420 23.927 1.00 0.00 N ATOM 133 CA LYS A 11 35.929 21.455 22.848 1.00 0.00 C ATOM 134 C LYS A 11 35.198 20.118 22.702 1.00 0.00 C ATOM 135 O LYS A 11 33.997 20.150 22.486 1.00 0.00 O ATOM 136 CB LYS A 11 36.558 21.925 21.524 1.00 0.00 C ATOM 137 CG LYS A 11 36.806 23.444 21.509 1.00 0.00 C ATOM 138 CD LYS A 11 35.502 24.260 21.390 1.00 0.00 C ATOM 139 CE LYS A 11 35.756 25.770 21.515 1.00 0.00 C ATOM 140 NZ LYS A 11 36.136 26.140 22.901 1.00 0.00 N ATOM 0 H LYS A 11 37.884 21.535 23.604 1.00 0.00 H new ATOM 0 HA LYS A 11 35.173 22.191 23.122 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.501 21.402 21.365 1.00 0.00 H new ATOM 0 HB3 LYS A 11 35.902 21.657 20.696 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.328 23.732 22.422 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.462 23.692 20.675 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.029 24.050 20.431 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.804 23.944 22.166 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.548 26.066 20.827 1.00 0.00 H new ATOM 0 HE3 LYS A 11 34.860 26.317 21.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.202 27.175 22.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.416 25.788 23.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.057 25.716 23.133 1.00 0.00 H new ATOM 154 N LEU A 12 35.869 18.971 22.845 1.00 0.00 N ATOM 155 CA LEU A 12 35.248 17.634 22.760 1.00 0.00 C ATOM 156 C LEU A 12 34.237 17.482 23.905 1.00 0.00 C ATOM 157 O LEU A 12 33.098 17.124 23.642 1.00 0.00 O ATOM 158 CB LEU A 12 36.319 16.538 22.799 1.00 0.00 C ATOM 159 CG LEU A 12 37.085 16.361 21.474 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.339 15.518 21.717 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.238 15.652 20.414 1.00 0.00 C ATOM 0 H LEU A 12 36.872 18.938 23.026 1.00 0.00 H new ATOM 0 HA LEU A 12 34.721 17.529 21.812 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.032 16.769 23.590 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.846 15.592 23.062 1.00 0.00 H new ATOM 0 HG LEU A 12 37.341 17.357 21.112 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.881 15.393 20.779 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.980 16.020 22.442 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.051 14.540 22.103 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.816 15.548 19.496 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.953 14.665 20.777 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.341 16.238 20.213 1.00 0.00 H new ATOM 173 N SER A 13 34.598 17.823 25.145 1.00 0.00 N ATOM 174 CA SER A 13 33.665 17.763 26.291 1.00 0.00 C ATOM 175 C SER A 13 32.495 18.762 26.089 1.00 0.00 C ATOM 176 O SER A 13 31.351 18.368 26.290 1.00 0.00 O ATOM 177 CB SER A 13 34.382 18.076 27.600 1.00 0.00 C ATOM 178 OG SER A 13 35.208 16.985 27.982 1.00 0.00 O ATOM 0 H SER A 13 35.534 18.146 25.389 1.00 0.00 H new ATOM 0 HA SER A 13 33.269 16.749 26.344 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.986 18.976 27.486 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.652 18.280 28.383 1.00 0.00 H new ATOM 0 HG SER A 13 35.664 17.199 28.823 1.00 0.00 H new ATOM 184 N GLN A 14 32.768 19.993 25.642 1.00 0.00 N ATOM 185 CA GLN A 14 31.765 21.028 25.351 1.00 0.00 C ATOM 186 C GLN A 14 30.802 20.512 24.248 1.00 0.00 C ATOM 187 O GLN A 14 29.597 20.732 24.332 1.00 0.00 O ATOM 188 CB GLN A 14 32.533 22.312 24.929 1.00 0.00 C ATOM 189 CG GLN A 14 31.675 23.567 24.784 1.00 0.00 C ATOM 190 CD GLN A 14 32.428 24.660 24.017 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.544 25.083 24.318 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.845 25.168 22.953 1.00 0.00 N ATOM 0 H GLN A 14 33.722 20.308 25.467 1.00 0.00 H new ATOM 0 HA GLN A 14 31.149 21.261 26.220 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.313 22.508 25.665 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.032 22.121 23.979 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.751 23.322 24.261 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.395 23.937 25.770 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.920 24.841 22.674 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.318 25.888 22.407 1.00 0.00 H new ATOM 201 N GLU A 15 31.329 19.821 23.233 1.00 0.00 N ATOM 202 CA GLU A 15 30.542 19.243 22.136 1.00 0.00 C ATOM 203 C GLU A 15 29.695 18.074 22.642 1.00 0.00 C ATOM 204 O GLU A 15 28.502 18.040 22.369 1.00 0.00 O ATOM 205 CB GLU A 15 31.434 18.876 20.940 1.00 0.00 C ATOM 206 CG GLU A 15 30.591 18.446 19.721 1.00 0.00 C ATOM 207 CD GLU A 15 31.077 19.118 18.429 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.008 18.603 17.782 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.477 20.168 18.076 1.00 0.00 O ATOM 0 H GLU A 15 32.330 19.644 23.148 1.00 0.00 H new ATOM 0 HA GLU A 15 29.846 19.996 21.766 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.055 19.730 20.672 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.108 18.067 21.222 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.640 17.363 19.609 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.545 18.702 19.893 1.00 0.00 H new ATOM 216 N LEU A 16 30.259 17.165 23.440 1.00 0.00 N ATOM 217 CA LEU A 16 29.555 16.017 24.039 1.00 0.00 C ATOM 218 C LEU A 16 28.417 16.517 24.954 1.00 0.00 C ATOM 219 O LEU A 16 27.364 15.884 25.004 1.00 0.00 O ATOM 220 CB LEU A 16 30.555 15.136 24.811 1.00 0.00 C ATOM 221 CG LEU A 16 31.385 14.215 23.903 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.629 13.728 24.644 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.578 12.986 23.475 1.00 0.00 C ATOM 0 H LEU A 16 31.245 17.204 23.698 1.00 0.00 H new ATOM 0 HA LEU A 16 29.109 15.409 23.252 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.229 15.777 25.379 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.010 14.527 25.532 1.00 0.00 H new ATOM 0 HG LEU A 16 31.665 14.793 23.022 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.210 13.076 23.991 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.237 14.584 24.936 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.329 13.176 25.535 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.191 12.353 22.834 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.276 12.423 24.358 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.691 13.306 22.928 1.00 0.00 H new ATOM 235 N HIS A 17 28.598 17.658 25.634 1.00 0.00 N ATOM 236 CA HIS A 17 27.570 18.254 26.486 1.00 0.00 C ATOM 237 C HIS A 17 26.417 18.771 25.598 1.00 0.00 C ATOM 238 O HIS A 17 25.275 18.350 25.787 1.00 0.00 O ATOM 239 CB HIS A 17 28.187 19.325 27.394 1.00 0.00 C ATOM 240 CG HIS A 17 27.382 19.626 28.638 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.417 18.826 29.212 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.558 20.701 29.470 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.013 19.409 30.353 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.671 20.562 30.553 1.00 0.00 N ATOM 0 H HIS A 17 29.466 18.192 25.606 1.00 0.00 H new ATOM 0 HA HIS A 17 27.143 17.510 27.159 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.185 19.002 27.691 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.307 20.245 26.822 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.070 17.944 28.835 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.255 21.512 29.320 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.263 19.006 31.017 1.00 0.00 H new ATOM 252 N LYS A 18 26.687 19.610 24.587 1.00 0.00 N ATOM 253 CA LYS A 18 25.625 20.090 23.672 1.00 0.00 C ATOM 254 C LYS A 18 25.005 18.925 22.862 1.00 0.00 C ATOM 255 O LYS A 18 23.862 19.041 22.436 1.00 0.00 O ATOM 256 CB LYS A 18 26.053 21.290 22.794 1.00 0.00 C ATOM 257 CG LYS A 18 27.026 20.895 21.671 1.00 0.00 C ATOM 258 CD LYS A 18 27.447 22.037 20.728 1.00 0.00 C ATOM 259 CE LYS A 18 28.376 21.390 19.688 1.00 0.00 C ATOM 260 NZ LYS A 18 28.958 22.311 18.680 1.00 0.00 N ATOM 0 H LYS A 18 27.618 19.970 24.378 1.00 0.00 H new ATOM 0 HA LYS A 18 24.833 20.492 24.304 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.166 21.747 22.355 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.522 22.046 23.424 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.923 20.471 22.123 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.566 20.106 21.076 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.579 22.491 20.250 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.960 22.828 21.275 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.192 20.896 20.215 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.819 20.613 19.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.681 21.808 18.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.208 22.649 18.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.394 23.123 19.162 1.00 0.00 H new ATOM 274 N LEU A 19 25.708 17.804 22.687 1.00 0.00 N ATOM 275 CA LEU A 19 25.200 16.632 21.967 1.00 0.00 C ATOM 276 C LEU A 19 23.978 16.041 22.720 1.00 0.00 C ATOM 277 O LEU A 19 23.133 15.424 22.089 1.00 0.00 O ATOM 278 CB LEU A 19 26.334 15.601 21.778 1.00 0.00 C ATOM 279 CG LEU A 19 25.986 14.357 20.932 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.703 14.713 19.473 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.166 13.385 20.971 1.00 0.00 C ATOM 0 H LEU A 19 26.656 17.682 23.044 1.00 0.00 H new ATOM 0 HA LEU A 19 24.858 16.922 20.973 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.182 16.105 21.315 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.661 15.266 22.762 1.00 0.00 H new ATOM 0 HG LEU A 19 25.086 13.910 21.355 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.463 13.807 18.917 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.860 15.403 19.424 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.583 15.184 19.036 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.930 12.503 20.376 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.052 13.872 20.563 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.358 13.087 22.002 1.00 0.00 H new ATOM 293 N GLN A 20 23.871 16.264 24.030 1.00 0.00 N ATOM 294 CA GLN A 20 22.729 15.796 24.844 1.00 0.00 C ATOM 295 C GLN A 20 21.468 16.596 24.487 1.00 0.00 C ATOM 296 O GLN A 20 20.369 16.044 24.488 1.00 0.00 O ATOM 297 CB GLN A 20 23.055 15.936 26.345 1.00 0.00 C ATOM 298 CG GLN A 20 24.271 15.099 26.788 1.00 0.00 C ATOM 299 CD GLN A 20 24.646 15.340 28.245 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.291 16.310 28.600 1.00 0.00 O ATOM 301 NE2 GLN A 20 24.271 14.464 29.149 1.00 0.00 N ATOM 0 H GLN A 20 24.572 16.775 24.566 1.00 0.00 H new ATOM 0 HA GLN A 20 22.545 14.744 24.628 1.00 0.00 H new ATOM 0 HB2 GLN A 20 23.243 16.985 26.572 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.184 15.635 26.928 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.052 14.041 26.643 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.124 15.338 26.152 1.00 0.00 H new ATOM 0 HE21 GLN A 20 23.730 13.645 28.872 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.521 14.603 30.128 1.00 0.00 H new ATOM 310 N THR A 21 21.599 17.891 24.174 1.00 0.00 N ATOM 311 CA THR A 21 20.498 18.783 23.761 1.00 0.00 C ATOM 312 C THR A 21 20.327 18.865 22.234 1.00 0.00 C ATOM 313 O THR A 21 19.266 19.285 21.777 1.00 0.00 O ATOM 314 CB THR A 21 20.671 20.204 24.340 1.00 0.00 C ATOM 315 OG1 THR A 21 21.959 20.705 24.086 1.00 0.00 O ATOM 316 CG2 THR A 21 20.457 20.212 25.851 1.00 0.00 C ATOM 0 H THR A 21 22.501 18.366 24.201 1.00 0.00 H new ATOM 0 HA THR A 21 19.592 18.335 24.170 1.00 0.00 H new ATOM 0 HB THR A 21 19.925 20.831 23.852 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.403 20.142 23.418 1.00 0.00 H new ATOM 0 HG21 THR A 21 20.585 21.225 26.231 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.449 19.864 26.078 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.184 19.552 26.325 1.00 0.00 H new ATOM 324 N TYR A 22 21.293 18.382 21.438 1.00 0.00 N ATOM 325 CA TYR A 22 21.237 18.333 19.963 1.00 0.00 C ATOM 326 C TYR A 22 19.913 17.734 19.453 1.00 0.00 C ATOM 327 O TYR A 22 19.272 18.390 18.628 1.00 0.00 O ATOM 328 CB TYR A 22 22.530 17.703 19.415 1.00 0.00 C ATOM 329 CG TYR A 22 22.696 17.715 17.906 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.911 18.936 17.238 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.702 16.506 17.177 1.00 0.00 C ATOM 332 CE1 TYR A 22 23.122 18.958 15.846 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.908 16.523 15.786 1.00 0.00 C ATOM 334 CZ TYR A 22 23.111 17.748 15.114 1.00 0.00 C ATOM 335 OH TYR A 22 23.328 17.744 13.770 1.00 0.00 O ATOM 0 H TYR A 22 22.163 18.002 21.811 1.00 0.00 H new ATOM 0 HA TYR A 22 21.213 19.342 19.552 1.00 0.00 H new ATOM 0 HB2 TYR A 22 23.379 18.225 19.857 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.578 16.669 19.756 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.914 19.860 17.796 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.548 15.567 17.688 1.00 0.00 H new ATOM 0 HE1 TYR A 22 23.292 19.896 15.339 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.911 15.597 15.230 1.00 0.00 H new ATOM 0 HH TYR A 22 23.285 16.824 13.434 1.00 0.00 H new ATOM 345 N PRO A 23 19.416 16.575 19.954 1.00 0.00 N ATOM 346 CA PRO A 23 18.130 15.983 19.527 1.00 0.00 C ATOM 347 C PRO A 23 16.887 16.848 19.824 1.00 0.00 C ATOM 348 O PRO A 23 15.777 16.466 19.453 1.00 0.00 O ATOM 349 CB PRO A 23 18.005 14.653 20.279 1.00 0.00 C ATOM 350 CG PRO A 23 19.445 14.296 20.662 1.00 0.00 C ATOM 351 CD PRO A 23 20.067 15.667 20.889 1.00 0.00 C ATOM 0 HA PRO A 23 18.149 15.879 18.442 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.372 14.753 21.161 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.558 13.882 19.652 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.486 13.677 21.558 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.952 13.745 19.870 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.917 15.996 21.917 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.143 15.638 20.717 1.00 0.00 H new ATOM 359 N ARG A 24 17.055 17.992 20.502 1.00 0.00 N ATOM 360 CA ARG A 24 16.011 18.972 20.816 1.00 0.00 C ATOM 361 C ARG A 24 16.236 20.343 20.139 1.00 0.00 C ATOM 362 O ARG A 24 15.280 21.110 20.042 1.00 0.00 O ATOM 363 CB ARG A 24 15.932 19.103 22.350 1.00 0.00 C ATOM 364 CG ARG A 24 14.693 19.855 22.897 1.00 0.00 C ATOM 365 CD ARG A 24 13.394 19.048 22.720 1.00 0.00 C ATOM 366 NE ARG A 24 12.186 19.895 22.832 1.00 0.00 N ATOM 367 CZ ARG A 24 11.002 19.665 22.288 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.757 18.602 21.574 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.021 20.502 22.452 1.00 0.00 N ATOM 0 H ARG A 24 17.967 18.271 20.863 1.00 0.00 H new ATOM 0 HA ARG A 24 15.063 18.615 20.413 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.947 18.103 22.783 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.828 19.615 22.699 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.841 20.073 23.955 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.596 20.812 22.384 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.403 18.559 21.746 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.353 18.260 23.472 1.00 0.00 H new ATOM 0 HE ARG A 24 12.275 20.746 23.387 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.492 17.912 21.418 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.831 18.461 21.171 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.159 21.348 23.005 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.113 20.313 22.027 1.00 0.00 H new ATOM 383 N THR A 25 17.458 20.658 19.693 1.00 0.00 N ATOM 384 CA THR A 25 17.786 21.949 19.071 1.00 0.00 C ATOM 385 C THR A 25 19.087 21.922 18.245 1.00 0.00 C ATOM 386 O THR A 25 20.148 22.326 18.721 1.00 0.00 O ATOM 387 CB THR A 25 17.790 23.083 20.131 1.00 0.00 C ATOM 388 OG1 THR A 25 18.150 24.317 19.554 1.00 0.00 O ATOM 389 CG2 THR A 25 18.696 22.889 21.358 1.00 0.00 C ATOM 0 H THR A 25 18.253 20.021 19.753 1.00 0.00 H new ATOM 0 HA THR A 25 16.996 22.158 18.349 1.00 0.00 H new ATOM 0 HB THR A 25 16.761 23.060 20.491 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.143 25.014 20.242 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.605 23.752 22.018 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.395 21.989 21.894 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.732 22.789 21.033 1.00 0.00 H new ATOM 397 N ASN A 26 19.016 21.487 16.979 1.00 0.00 N ATOM 398 CA ASN A 26 20.194 21.457 16.099 1.00 0.00 C ATOM 399 C ASN A 26 20.688 22.862 15.689 1.00 0.00 C ATOM 400 O ASN A 26 21.865 23.029 15.378 1.00 0.00 O ATOM 401 CB ASN A 26 19.936 20.552 14.877 1.00 0.00 C ATOM 402 CG ASN A 26 18.854 21.035 13.913 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.772 22.195 13.536 1.00 0.00 O ATOM 404 ND2 ASN A 26 17.984 20.155 13.467 1.00 0.00 N ATOM 0 H ASN A 26 18.158 21.152 16.542 1.00 0.00 H new ATOM 0 HA ASN A 26 21.011 21.025 16.677 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.869 20.445 14.323 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.662 19.559 15.234 1.00 0.00 H new ATOM 0 HD21 ASN A 26 17.254 20.444 12.816 1.00 0.00 H new ATOM 0 HD22 ASN A 26 18.039 19.183 13.772 1.00 0.00 H new ATOM 411 N THR A 27 19.810 23.874 15.723 1.00 0.00 N ATOM 412 CA THR A 27 20.058 25.272 15.349 1.00 0.00 C ATOM 413 C THR A 27 19.192 26.223 16.186 1.00 0.00 C ATOM 414 O THR A 27 18.137 25.841 16.696 1.00 0.00 O ATOM 415 CB THR A 27 19.756 25.537 13.857 1.00 0.00 C ATOM 416 OG1 THR A 27 18.530 24.960 13.451 1.00 0.00 O ATOM 417 CG2 THR A 27 20.854 25.010 12.933 1.00 0.00 C ATOM 0 H THR A 27 18.849 23.729 16.031 1.00 0.00 H new ATOM 0 HA THR A 27 21.116 25.455 15.537 1.00 0.00 H new ATOM 0 HB THR A 27 19.701 26.622 13.770 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.594 23.984 13.506 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.591 25.223 11.897 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.798 25.498 13.175 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.957 23.933 13.067 1.00 0.00 H new ATOM 425 N GLY A 28 19.633 27.479 16.337 1.00 0.00 N ATOM 426 CA GLY A 28 18.951 28.521 17.108 1.00 0.00 C ATOM 427 C GLY A 28 19.833 29.081 18.227 1.00 0.00 C ATOM 428 O GLY A 28 20.801 29.787 17.951 1.00 0.00 O ATOM 0 H GLY A 28 20.501 27.805 15.912 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.656 29.331 16.440 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.036 28.113 17.538 1.00 0.00 H new ATOM 432 N SER A 29 19.480 28.810 19.487 1.00 0.00 N ATOM 433 CA SER A 29 20.192 29.324 20.674 1.00 0.00 C ATOM 434 C SER A 29 21.098 28.266 21.319 1.00 0.00 C ATOM 435 O SER A 29 20.817 27.069 21.258 1.00 0.00 O ATOM 436 CB SER A 29 19.194 29.827 21.718 1.00 0.00 C ATOM 437 OG SER A 29 18.639 31.050 21.293 1.00 0.00 O ATOM 0 H SER A 29 18.682 28.220 19.721 1.00 0.00 H new ATOM 0 HA SER A 29 20.822 30.144 20.328 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.405 29.090 21.865 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.692 29.957 22.679 1.00 0.00 H new ATOM 0 HG SER A 29 17.999 31.369 21.963 1.00 0.00 H new ATOM 443 N GLY A 30 22.173 28.721 21.969 1.00 0.00 N ATOM 444 CA GLY A 30 23.141 27.864 22.662 1.00 0.00 C ATOM 445 C GLY A 30 24.511 28.530 22.801 1.00 0.00 C ATOM 446 O GLY A 30 25.360 28.341 21.933 1.00 0.00 O ATOM 0 H GLY A 30 22.400 29.714 22.030 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.759 27.615 23.652 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.249 26.927 22.116 1.00 0.00 H new ATOM 450 N THR A 31 24.711 29.321 23.861 1.00 0.00 N ATOM 451 CA THR A 31 25.980 30.004 24.159 1.00 0.00 C ATOM 452 C THR A 31 26.730 29.290 25.300 1.00 0.00 C ATOM 453 O THR A 31 26.226 29.243 26.424 1.00 0.00 O ATOM 454 CB THR A 31 25.792 31.500 24.442 1.00 0.00 C ATOM 455 OG1 THR A 31 27.047 32.068 24.742 1.00 0.00 O ATOM 456 CG2 THR A 31 24.851 31.880 25.589 1.00 0.00 C ATOM 0 H THR A 31 23.983 29.510 24.550 1.00 0.00 H new ATOM 0 HA THR A 31 26.598 29.945 23.263 1.00 0.00 H new ATOM 0 HB THR A 31 25.326 31.879 23.533 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.938 33.025 24.923 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.809 32.965 25.681 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.852 31.494 25.383 1.00 0.00 H new ATOM 0 HG23 THR A 31 25.221 31.451 26.520 1.00 0.00 H new ATOM 464 N PRO A 32 27.911 28.679 25.059 1.00 0.00 N ATOM 465 CA PRO A 32 28.685 27.967 26.091 1.00 0.00 C ATOM 466 C PRO A 32 29.094 28.783 27.346 1.00 0.00 C ATOM 467 O PRO A 32 29.598 28.209 28.309 1.00 0.00 O ATOM 468 CB PRO A 32 29.946 27.446 25.387 1.00 0.00 C ATOM 469 CG PRO A 32 29.561 27.435 23.909 1.00 0.00 C ATOM 470 CD PRO A 32 28.597 28.605 23.781 1.00 0.00 C ATOM 0 HA PRO A 32 28.036 27.191 26.497 1.00 0.00 H new ATOM 0 HB2 PRO A 32 30.803 28.093 25.572 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.217 26.450 25.737 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.433 27.562 23.267 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.090 26.494 23.625 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.130 29.532 23.566 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.892 28.446 22.965 1.00 0.00 H new HETATM 478 N NH2 A 33 28.944 30.109 27.358 1.00 0.00 N TER 481 NH2 A 33