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 17 HIS : no HE2:sc= 0.784 K(o=1.5,f=-4.7!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.7 K(o=1.5,f=-2.7!) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.836 X(o=1.6,f=1.6) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.0729 USER MOD Set 2.3: A 6 THR OG1 : rot 177:sc= 0.677 USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.0362 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00655 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 67:sc= 1.2 USER MOD Single : A 14 GLN : amide:sc= -0.0618 K(o=-0.062,f=-2.5!) USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 0.796 (180deg=0.552) USER MOD Single : A 21 THR OG1 : rot 76:sc= 1.24 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 177:sc= 1.23 USER MOD Single : A 26 ASN : amide:sc= -0.0422 K(o=-0.042,f=-2.1!) USER MOD Single : A 27 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=-0.00666 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 44.663 29.271 19.964 1.00 0.00 N ATOM 2 CA CYS A 1 44.801 28.105 20.869 1.00 0.00 C ATOM 3 C CYS A 1 46.014 28.297 21.785 1.00 0.00 C ATOM 4 O CYS A 1 47.035 28.761 21.294 1.00 0.00 O ATOM 5 CB CYS A 1 44.917 26.796 20.057 1.00 0.00 C ATOM 6 SG CYS A 1 45.502 25.356 21.006 1.00 0.00 S ATOM 0 H1 CYS A 1 44.341 28.949 19.029 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.968 29.937 20.359 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.583 29.747 19.868 1.00 0.00 H new ATOM 0 HA CYS A 1 43.908 28.031 21.490 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.941 26.561 19.632 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.597 26.963 19.221 1.00 0.00 H new ATOM 11 N SER A 2 45.908 27.938 23.075 1.00 0.00 N ATOM 12 CA SER A 2 46.962 28.070 24.096 1.00 0.00 C ATOM 13 C SER A 2 47.725 26.765 24.395 1.00 0.00 C ATOM 14 O SER A 2 48.947 26.771 24.377 1.00 0.00 O ATOM 15 CB SER A 2 46.353 28.616 25.395 1.00 0.00 C ATOM 16 OG SER A 2 45.205 27.858 25.769 1.00 0.00 O ATOM 0 H SER A 2 45.051 27.531 23.451 1.00 0.00 H new ATOM 0 HA SER A 2 47.696 28.761 23.683 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.094 28.581 26.193 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.077 29.662 25.262 1.00 0.00 H new ATOM 0 HG SER A 2 44.831 28.219 26.600 1.00 0.00 H new ATOM 22 N ASN A 3 47.041 25.653 24.694 1.00 0.00 N ATOM 23 CA ASN A 3 47.644 24.339 24.996 1.00 0.00 C ATOM 24 C ASN A 3 46.916 23.227 24.236 1.00 0.00 C ATOM 25 O ASN A 3 45.704 23.073 24.374 1.00 0.00 O ATOM 26 CB ASN A 3 47.605 24.057 26.512 1.00 0.00 C ATOM 27 CG ASN A 3 48.005 22.613 26.807 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.976 22.088 26.288 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.217 21.892 27.567 1.00 0.00 N ATOM 0 H ASN A 3 46.022 25.638 24.735 1.00 0.00 H new ATOM 0 HA ASN A 3 48.685 24.361 24.673 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.279 24.739 27.030 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.603 24.247 26.896 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.419 20.904 27.719 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.402 22.319 28.007 1.00 0.00 H new ATOM 36 N LEU A 4 47.667 22.443 23.456 1.00 0.00 N ATOM 37 CA LEU A 4 47.219 21.310 22.626 1.00 0.00 C ATOM 38 C LEU A 4 46.074 20.473 23.234 1.00 0.00 C ATOM 39 O LEU A 4 44.968 20.460 22.686 1.00 0.00 O ATOM 40 CB LEU A 4 48.438 20.431 22.273 1.00 0.00 C ATOM 41 CG LEU A 4 49.375 21.062 21.226 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.776 20.458 21.321 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.850 20.832 19.807 1.00 0.00 C ATOM 0 H LEU A 4 48.674 22.590 23.380 1.00 0.00 H new ATOM 0 HA LEU A 4 46.783 21.736 21.722 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.006 20.231 23.182 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.085 19.470 21.899 1.00 0.00 H new ATOM 0 HG LEU A 4 49.414 22.131 21.433 1.00 0.00 H new ATOM 0 HD11 LEU A 4 51.422 20.918 20.573 1.00 0.00 H new ATOM 0 HD12 LEU A 4 51.185 20.641 22.315 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.722 19.384 21.143 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.531 21.288 19.089 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.782 19.762 19.613 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.862 21.282 19.707 1.00 0.00 H new ATOM 55 N SER A 5 46.326 19.760 24.342 1.00 0.00 N ATOM 56 CA SER A 5 45.327 18.878 24.971 1.00 0.00 C ATOM 57 C SER A 5 44.063 19.639 25.399 1.00 0.00 C ATOM 58 O SER A 5 42.953 19.220 25.064 1.00 0.00 O ATOM 59 CB SER A 5 45.923 18.103 26.153 1.00 0.00 C ATOM 60 OG SER A 5 46.439 18.952 27.164 1.00 0.00 O ATOM 0 H SER A 5 47.223 19.777 24.827 1.00 0.00 H new ATOM 0 HA SER A 5 45.029 18.158 24.209 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.156 17.459 26.583 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.719 17.452 25.790 1.00 0.00 H new ATOM 0 HG SER A 5 46.804 18.408 27.893 1.00 0.00 H new ATOM 66 N THR A 6 44.216 20.782 26.086 1.00 0.00 N ATOM 67 CA THR A 6 43.089 21.614 26.536 1.00 0.00 C ATOM 68 C THR A 6 42.289 22.209 25.369 1.00 0.00 C ATOM 69 O THR A 6 41.064 22.274 25.460 1.00 0.00 O ATOM 70 CB THR A 6 43.556 22.732 27.484 1.00 0.00 C ATOM 71 OG1 THR A 6 44.522 22.241 28.389 1.00 0.00 O ATOM 72 CG2 THR A 6 42.413 23.261 28.345 1.00 0.00 C ATOM 0 H THR A 6 45.128 21.156 26.346 1.00 0.00 H new ATOM 0 HA THR A 6 42.423 20.947 27.083 1.00 0.00 H new ATOM 0 HB THR A 6 43.955 23.520 26.846 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.845 22.975 28.952 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.785 24.049 29.000 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.630 23.663 27.703 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.006 22.449 28.948 1.00 0.00 H new ATOM 80 N CYS A 7 42.936 22.580 24.254 1.00 0.00 N ATOM 81 CA CYS A 7 42.249 23.098 23.066 1.00 0.00 C ATOM 82 C CYS A 7 41.340 22.018 22.475 1.00 0.00 C ATOM 83 O CYS A 7 40.158 22.280 22.234 1.00 0.00 O ATOM 84 CB CYS A 7 43.265 23.590 22.030 1.00 0.00 C ATOM 85 SG CYS A 7 44.141 25.104 22.498 1.00 0.00 S ATOM 0 H CYS A 7 43.950 22.529 24.153 1.00 0.00 H new ATOM 0 HA CYS A 7 41.630 23.947 23.357 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.997 22.801 21.854 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.748 23.761 21.086 1.00 0.00 H new ATOM 90 N VAL A 8 41.856 20.790 22.309 1.00 0.00 N ATOM 91 CA VAL A 8 41.076 19.645 21.809 1.00 0.00 C ATOM 92 C VAL A 8 39.928 19.370 22.786 1.00 0.00 C ATOM 93 O VAL A 8 38.786 19.354 22.345 1.00 0.00 O ATOM 94 CB VAL A 8 41.954 18.398 21.588 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.118 17.164 21.224 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.944 18.634 20.440 1.00 0.00 C ATOM 0 H VAL A 8 42.828 20.562 22.518 1.00 0.00 H new ATOM 0 HA VAL A 8 40.665 19.893 20.830 1.00 0.00 H new ATOM 0 HB VAL A 8 42.478 18.221 22.527 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.777 16.308 21.077 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.417 16.948 22.031 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.565 17.358 20.305 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.556 17.743 20.298 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.394 18.846 19.523 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.587 19.481 20.682 1.00 0.00 H new ATOM 106 N LEU A 9 40.208 19.248 24.093 1.00 0.00 N ATOM 107 CA LEU A 9 39.217 19.038 25.161 1.00 0.00 C ATOM 108 C LEU A 9 38.086 20.088 25.081 1.00 0.00 C ATOM 109 O LEU A 9 36.910 19.738 25.239 1.00 0.00 O ATOM 110 CB LEU A 9 39.956 19.046 26.510 1.00 0.00 C ATOM 111 CG LEU A 9 39.074 18.714 27.733 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.688 17.232 27.759 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.848 19.040 29.007 1.00 0.00 C ATOM 0 H LEU A 9 41.163 19.294 24.448 1.00 0.00 H new ATOM 0 HA LEU A 9 38.725 18.072 25.045 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.775 18.328 26.464 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.403 20.029 26.658 1.00 0.00 H new ATOM 0 HG LEU A 9 38.163 19.308 27.667 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.067 17.033 28.633 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.132 16.985 26.855 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.590 16.622 27.808 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.232 18.808 29.876 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.761 18.445 29.040 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.104 20.099 29.016 1.00 0.00 H new ATOM 125 N GLY A 10 38.437 21.357 24.840 1.00 0.00 N ATOM 126 CA GLY A 10 37.481 22.461 24.704 1.00 0.00 C ATOM 127 C GLY A 10 36.529 22.225 23.530 1.00 0.00 C ATOM 128 O GLY A 10 35.323 22.243 23.728 1.00 0.00 O ATOM 0 H GLY A 10 39.408 21.649 24.732 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.908 22.565 25.625 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.020 23.397 24.556 1.00 0.00 H new ATOM 132 N LYS A 11 37.055 21.957 22.329 1.00 0.00 N ATOM 133 CA LYS A 11 36.221 21.657 21.138 1.00 0.00 C ATOM 134 C LYS A 11 35.391 20.382 21.355 1.00 0.00 C ATOM 135 O LYS A 11 34.213 20.398 21.028 1.00 0.00 O ATOM 136 CB LYS A 11 37.064 21.528 19.858 1.00 0.00 C ATOM 137 CG LYS A 11 37.922 22.750 19.458 1.00 0.00 C ATOM 138 CD LYS A 11 37.196 24.104 19.444 1.00 0.00 C ATOM 139 CE LYS A 11 35.998 24.198 18.485 1.00 0.00 C ATOM 140 NZ LYS A 11 36.395 24.298 17.054 1.00 0.00 N ATOM 0 H LYS A 11 38.058 21.940 22.146 1.00 0.00 H new ATOM 0 HA LYS A 11 35.545 22.502 21.006 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.728 20.671 19.974 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.392 21.301 19.031 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.765 22.819 20.146 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.335 22.571 18.465 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.850 24.322 20.454 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.914 24.880 19.179 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.365 23.321 18.619 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.397 25.068 18.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.543 24.358 16.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.976 25.149 16.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.944 23.456 16.786 1.00 0.00 H new ATOM 154 N LEU A 12 35.975 19.368 21.991 1.00 0.00 N ATOM 155 CA LEU A 12 35.322 18.089 22.333 1.00 0.00 C ATOM 156 C LEU A 12 34.110 18.344 23.250 1.00 0.00 C ATOM 157 O LEU A 12 33.043 17.809 22.987 1.00 0.00 O ATOM 158 CB LEU A 12 36.372 17.171 22.976 1.00 0.00 C ATOM 159 CG LEU A 12 36.092 15.659 22.833 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.318 15.187 21.392 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.056 14.887 23.734 1.00 0.00 C ATOM 0 H LEU A 12 36.948 19.407 22.296 1.00 0.00 H new ATOM 0 HA LEU A 12 34.935 17.594 21.442 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.344 17.389 22.533 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.444 17.413 24.036 1.00 0.00 H new ATOM 0 HG LEU A 12 35.054 15.479 23.112 1.00 0.00 H new ATOM 0 HD11 LEU A 12 36.113 14.119 21.323 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.650 15.729 20.723 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.352 15.377 21.105 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.865 13.818 23.639 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.082 15.100 23.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.908 15.192 24.770 1.00 0.00 H new ATOM 173 N SER A 13 34.271 19.211 24.256 1.00 0.00 N ATOM 174 CA SER A 13 33.216 19.588 25.201 1.00 0.00 C ATOM 175 C SER A 13 32.076 20.322 24.459 1.00 0.00 C ATOM 176 O SER A 13 30.915 19.977 24.630 1.00 0.00 O ATOM 177 CB SER A 13 33.760 20.509 26.304 1.00 0.00 C ATOM 178 OG SER A 13 34.844 19.918 27.005 1.00 0.00 O ATOM 0 H SER A 13 35.158 19.680 24.439 1.00 0.00 H new ATOM 0 HA SER A 13 32.839 18.672 25.657 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.085 21.451 25.862 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.960 20.745 27.006 1.00 0.00 H new ATOM 0 HG SER A 13 35.614 19.832 26.405 1.00 0.00 H new ATOM 184 N GLN A 14 32.420 21.296 23.609 1.00 0.00 N ATOM 185 CA GLN A 14 31.437 22.044 22.807 1.00 0.00 C ATOM 186 C GLN A 14 30.652 21.085 21.890 1.00 0.00 C ATOM 187 O GLN A 14 29.429 21.196 21.794 1.00 0.00 O ATOM 188 CB GLN A 14 32.127 23.098 21.918 1.00 0.00 C ATOM 189 CG GLN A 14 32.709 24.304 22.667 1.00 0.00 C ATOM 190 CD GLN A 14 33.346 25.286 21.682 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.302 24.983 20.981 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.823 26.489 21.557 1.00 0.00 N ATOM 0 H GLN A 14 33.385 21.590 23.456 1.00 0.00 H new ATOM 0 HA GLN A 14 30.763 22.541 23.505 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.930 22.613 21.364 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.406 23.459 21.184 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.922 24.804 23.231 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.454 23.968 23.388 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.026 26.761 22.132 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.215 27.148 20.885 1.00 0.00 H new ATOM 201 N GLU A 15 31.353 20.169 21.205 1.00 0.00 N ATOM 202 CA GLU A 15 30.755 19.190 20.297 1.00 0.00 C ATOM 203 C GLU A 15 29.854 18.192 21.040 1.00 0.00 C ATOM 204 O GLU A 15 28.718 17.969 20.619 1.00 0.00 O ATOM 205 CB GLU A 15 31.823 18.519 19.416 1.00 0.00 C ATOM 206 CG GLU A 15 31.199 17.849 18.172 1.00 0.00 C ATOM 207 CD GLU A 15 31.845 18.311 16.850 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.701 19.518 16.505 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.415 17.448 16.145 1.00 0.00 O ATOM 0 H GLU A 15 32.368 20.090 21.270 1.00 0.00 H new ATOM 0 HA GLU A 15 30.093 19.724 19.615 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.554 19.263 19.100 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.360 17.772 20.001 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.299 16.767 18.260 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.132 18.069 18.145 1.00 0.00 H new ATOM 216 N LEU A 16 30.307 17.647 22.174 1.00 0.00 N ATOM 217 CA LEU A 16 29.525 16.731 23.010 1.00 0.00 C ATOM 218 C LEU A 16 28.239 17.399 23.484 1.00 0.00 C ATOM 219 O LEU A 16 27.157 16.848 23.299 1.00 0.00 O ATOM 220 CB LEU A 16 30.393 16.236 24.182 1.00 0.00 C ATOM 221 CG LEU A 16 29.698 15.206 25.093 1.00 0.00 C ATOM 222 CD1 LEU A 16 29.367 13.907 24.355 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.610 14.862 26.268 1.00 0.00 C ATOM 0 H LEU A 16 31.240 17.833 22.542 1.00 0.00 H new ATOM 0 HA LEU A 16 29.228 15.862 22.422 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.305 15.793 23.782 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.693 17.093 24.785 1.00 0.00 H new ATOM 0 HG LEU A 16 28.767 15.660 25.433 1.00 0.00 H new ATOM 0 HD11 LEU A 16 28.879 13.214 25.040 1.00 0.00 H new ATOM 0 HD12 LEU A 16 28.700 14.123 23.520 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.286 13.458 23.979 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.116 14.133 26.911 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.543 14.442 25.893 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.823 15.765 26.840 1.00 0.00 H new ATOM 235 N HIS A 17 28.309 18.620 24.040 1.00 0.00 N ATOM 236 CA HIS A 17 27.134 19.371 24.485 1.00 0.00 C ATOM 237 C HIS A 17 26.156 19.658 23.334 1.00 0.00 C ATOM 238 O HIS A 17 24.969 19.347 23.491 1.00 0.00 O ATOM 239 CB HIS A 17 27.564 20.608 25.266 1.00 0.00 C ATOM 240 CG HIS A 17 28.237 20.286 26.584 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.086 19.128 27.324 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.106 21.103 27.259 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.853 19.253 28.420 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.477 20.441 28.433 1.00 0.00 N ATOM 0 H HIS A 17 29.189 19.112 24.192 1.00 0.00 H new ATOM 0 HA HIS A 17 26.561 18.752 25.175 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.247 21.196 24.653 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.689 21.230 25.456 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.501 18.328 27.083 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.442 22.079 26.942 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.954 18.499 29.187 1.00 0.00 H new ATOM 252 N LYS A 18 26.599 20.211 22.178 1.00 0.00 N ATOM 253 CA LYS A 18 25.665 20.471 21.057 1.00 0.00 C ATOM 254 C LYS A 18 25.021 19.165 20.549 1.00 0.00 C ATOM 255 O LYS A 18 23.889 19.208 20.063 1.00 0.00 O ATOM 256 CB LYS A 18 26.290 21.330 19.923 1.00 0.00 C ATOM 257 CG LYS A 18 27.355 20.634 19.055 1.00 0.00 C ATOM 258 CD LYS A 18 28.000 21.550 17.987 1.00 0.00 C ATOM 259 CE LYS A 18 29.107 20.769 17.255 1.00 0.00 C ATOM 260 NZ LYS A 18 29.787 21.491 16.148 1.00 0.00 N ATOM 0 H LYS A 18 27.567 20.478 22.000 1.00 0.00 H new ATOM 0 HA LYS A 18 24.858 21.087 21.454 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.487 21.674 19.271 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.739 22.216 20.371 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.139 20.244 19.704 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.899 19.779 18.557 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.246 21.888 17.276 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.416 22.441 18.458 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.859 20.472 17.986 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.674 19.853 16.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.681 21.011 15.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.172 21.498 15.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.984 22.469 16.441 1.00 0.00 H new ATOM 274 N LEU A 19 25.703 18.008 20.672 1.00 0.00 N ATOM 275 CA LEU A 19 25.191 16.692 20.290 1.00 0.00 C ATOM 276 C LEU A 19 24.193 16.151 21.330 1.00 0.00 C ATOM 277 O LEU A 19 23.207 15.518 20.956 1.00 0.00 O ATOM 278 CB LEU A 19 26.372 15.735 20.085 1.00 0.00 C ATOM 279 CG LEU A 19 26.000 14.372 19.472 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.496 14.506 18.036 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.231 13.469 19.459 1.00 0.00 C ATOM 0 H LEU A 19 26.649 17.971 21.051 1.00 0.00 H new ATOM 0 HA LEU A 19 24.641 16.780 19.353 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.106 16.219 19.441 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.855 15.565 21.047 1.00 0.00 H new ATOM 0 HG LEU A 19 25.203 13.949 20.083 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.246 13.520 17.645 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.609 15.139 18.019 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.273 14.955 17.418 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.970 12.504 19.025 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.017 13.934 18.863 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.587 13.324 20.479 1.00 0.00 H new ATOM 293 N GLN A 20 24.394 16.435 22.624 1.00 0.00 N ATOM 294 CA GLN A 20 23.498 16.028 23.719 1.00 0.00 C ATOM 295 C GLN A 20 22.170 16.805 23.649 1.00 0.00 C ATOM 296 O GLN A 20 21.101 16.232 23.856 1.00 0.00 O ATOM 297 CB GLN A 20 24.181 16.264 25.082 1.00 0.00 C ATOM 298 CG GLN A 20 25.257 15.209 25.407 1.00 0.00 C ATOM 299 CD GLN A 20 26.102 15.570 26.636 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.531 16.699 26.849 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.383 14.625 27.514 1.00 0.00 N ATOM 0 H GLN A 20 25.202 16.966 22.948 1.00 0.00 H new ATOM 0 HA GLN A 20 23.283 14.965 23.612 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.637 17.254 25.087 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.425 16.258 25.867 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.774 14.246 25.575 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.913 15.090 24.545 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.042 13.675 27.368 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.941 14.845 28.339 1.00 0.00 H new ATOM 310 N THR A 21 22.213 18.111 23.356 1.00 0.00 N ATOM 311 CA THR A 21 21.010 18.948 23.215 1.00 0.00 C ATOM 312 C THR A 21 20.312 18.834 21.860 1.00 0.00 C ATOM 313 O THR A 21 19.144 19.214 21.771 1.00 0.00 O ATOM 314 CB THR A 21 21.319 20.428 23.484 1.00 0.00 C ATOM 315 OG1 THR A 21 22.241 20.939 22.555 1.00 0.00 O ATOM 316 CG2 THR A 21 21.876 20.670 24.889 1.00 0.00 C ATOM 0 H THR A 21 23.084 18.620 23.209 1.00 0.00 H new ATOM 0 HA THR A 21 20.324 18.557 23.966 1.00 0.00 H new ATOM 0 HB THR A 21 20.363 20.944 23.389 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.789 21.101 21.701 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.076 21.733 25.023 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.148 20.341 25.631 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.801 20.108 25.015 1.00 0.00 H new ATOM 324 N TYR A 22 20.972 18.266 20.843 1.00 0.00 N ATOM 325 CA TYR A 22 20.530 18.095 19.454 1.00 0.00 C ATOM 326 C TYR A 22 19.018 17.865 19.220 1.00 0.00 C ATOM 327 O TYR A 22 18.442 18.651 18.467 1.00 0.00 O ATOM 328 CB TYR A 22 21.448 17.058 18.775 1.00 0.00 C ATOM 329 CG TYR A 22 21.357 16.803 17.277 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.109 17.837 16.348 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.679 15.513 16.811 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.200 17.574 14.964 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.772 15.250 15.433 1.00 0.00 C ATOM 334 CZ TYR A 22 21.545 16.285 14.504 1.00 0.00 C ATOM 335 OH TYR A 22 21.681 16.049 13.173 1.00 0.00 O ATOM 0 H TYR A 22 21.907 17.882 20.983 1.00 0.00 H new ATOM 0 HA TYR A 22 20.641 19.063 18.966 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.476 17.351 18.989 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.278 16.104 19.274 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.850 18.826 16.695 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.856 14.718 17.520 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.005 18.363 14.253 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.017 14.257 15.087 1.00 0.00 H new ATOM 0 HH TYR A 22 21.922 15.110 13.030 1.00 0.00 H new ATOM 345 N PRO A 23 18.321 16.901 19.876 1.00 0.00 N ATOM 346 CA PRO A 23 16.870 16.695 19.705 1.00 0.00 C ATOM 347 C PRO A 23 15.955 17.837 20.205 1.00 0.00 C ATOM 348 O PRO A 23 14.731 17.754 20.050 1.00 0.00 O ATOM 349 CB PRO A 23 16.551 15.401 20.473 1.00 0.00 C ATOM 350 CG PRO A 23 17.904 14.728 20.706 1.00 0.00 C ATOM 351 CD PRO A 23 18.848 15.919 20.818 1.00 0.00 C ATOM 0 HA PRO A 23 16.660 16.653 18.636 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.051 15.617 21.417 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.885 14.757 19.899 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.905 14.122 21.612 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.177 14.069 19.882 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.867 16.315 21.833 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.871 15.638 20.566 1.00 0.00 H new ATOM 359 N ARG A 24 16.527 18.852 20.870 1.00 0.00 N ATOM 360 CA ARG A 24 15.855 20.017 21.479 1.00 0.00 C ATOM 361 C ARG A 24 16.401 21.358 20.952 1.00 0.00 C ATOM 362 O ARG A 24 15.606 22.272 20.751 1.00 0.00 O ATOM 363 CB ARG A 24 15.974 19.952 23.021 1.00 0.00 C ATOM 364 CG ARG A 24 14.902 19.115 23.746 1.00 0.00 C ATOM 365 CD ARG A 24 15.038 17.584 23.684 1.00 0.00 C ATOM 366 NE ARG A 24 16.170 17.062 24.481 1.00 0.00 N ATOM 367 CZ ARG A 24 16.514 15.794 24.662 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.876 14.804 24.101 1.00 0.00 N ATOM 369 NH2 ARG A 24 17.515 15.498 25.435 1.00 0.00 N ATOM 0 H ARG A 24 17.537 18.886 21.007 1.00 0.00 H new ATOM 0 HA ARG A 24 14.804 19.970 21.193 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.954 19.548 23.273 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.938 20.969 23.412 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.897 19.410 24.795 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.929 19.384 23.334 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.113 17.130 24.039 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.164 17.280 22.645 1.00 0.00 H new ATOM 0 HE ARG A 24 16.754 17.758 24.945 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.077 14.990 23.495 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.176 13.844 24.269 1.00 0.00 H new ATOM 0 HH21 ARG A 24 18.036 16.240 25.902 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.780 14.523 25.575 1.00 0.00 H new ATOM 383 N THR A 25 17.721 21.503 20.771 1.00 0.00 N ATOM 384 CA THR A 25 18.398 22.724 20.278 1.00 0.00 C ATOM 385 C THR A 25 19.875 22.464 19.968 1.00 0.00 C ATOM 386 O THR A 25 20.500 21.602 20.583 1.00 0.00 O ATOM 387 CB THR A 25 18.260 23.882 21.289 1.00 0.00 C ATOM 388 OG1 THR A 25 18.833 25.066 20.779 1.00 0.00 O ATOM 389 CG2 THR A 25 18.907 23.603 22.652 1.00 0.00 C ATOM 0 H THR A 25 18.377 20.748 20.970 1.00 0.00 H new ATOM 0 HA THR A 25 17.904 23.012 19.350 1.00 0.00 H new ATOM 0 HB THR A 25 17.186 23.991 21.439 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.686 25.799 21.412 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.766 24.465 23.305 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.442 22.726 23.103 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.973 23.420 22.518 1.00 0.00 H new ATOM 397 N ASN A 26 20.473 23.195 19.025 1.00 0.00 N ATOM 398 CA ASN A 26 21.888 23.017 18.623 1.00 0.00 C ATOM 399 C ASN A 26 22.591 24.302 18.128 1.00 0.00 C ATOM 400 O ASN A 26 23.772 24.482 18.425 1.00 0.00 O ATOM 401 CB ASN A 26 21.990 21.883 17.609 1.00 0.00 C ATOM 402 CG ASN A 26 21.308 22.149 16.268 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.368 22.924 16.153 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.763 21.514 15.205 1.00 0.00 N ATOM 0 H ASN A 26 19.994 23.934 18.510 1.00 0.00 H new ATOM 0 HA ASN A 26 22.437 22.754 19.527 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.044 21.673 17.427 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.556 20.984 18.048 1.00 0.00 H new ATOM 0 HD21 ASN A 26 21.332 21.670 14.294 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.546 20.867 15.294 1.00 0.00 H new ATOM 411 N THR A 27 21.908 25.206 17.416 1.00 0.00 N ATOM 412 CA THR A 27 22.501 26.426 16.811 1.00 0.00 C ATOM 413 C THR A 27 21.963 27.784 17.308 1.00 0.00 C ATOM 414 O THR A 27 22.661 28.781 17.143 1.00 0.00 O ATOM 415 CB THR A 27 22.296 26.435 15.299 1.00 0.00 C ATOM 416 OG1 THR A 27 20.930 26.261 14.983 1.00 0.00 O ATOM 417 CG2 THR A 27 23.077 25.328 14.581 1.00 0.00 C ATOM 0 H THR A 27 20.908 25.117 17.235 1.00 0.00 H new ATOM 0 HA THR A 27 23.544 26.350 17.120 1.00 0.00 H new ATOM 0 HB THR A 27 22.664 27.403 14.959 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.816 26.271 14.010 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.890 25.387 13.509 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.143 25.453 14.771 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.754 24.355 14.952 1.00 0.00 H new ATOM 425 N GLY A 28 20.775 27.864 17.904 1.00 0.00 N ATOM 426 CA GLY A 28 20.181 29.121 18.340 1.00 0.00 C ATOM 427 C GLY A 28 20.177 29.407 19.844 1.00 0.00 C ATOM 428 O GLY A 28 21.087 30.035 20.378 1.00 0.00 O ATOM 0 H GLY A 28 20.194 27.049 18.099 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.709 29.935 17.843 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.150 29.148 17.988 1.00 0.00 H new ATOM 432 N SER A 29 19.100 28.995 20.519 1.00 0.00 N ATOM 433 CA SER A 29 18.888 29.209 21.964 1.00 0.00 C ATOM 434 C SER A 29 19.100 27.946 22.783 1.00 0.00 C ATOM 435 O SER A 29 18.332 26.980 22.667 1.00 0.00 O ATOM 436 CB SER A 29 17.473 29.771 22.200 1.00 0.00 C ATOM 437 OG SER A 29 17.349 31.018 21.531 1.00 0.00 O ATOM 0 H SER A 29 18.333 28.493 20.073 1.00 0.00 H new ATOM 0 HA SER A 29 19.635 29.927 22.301 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.724 29.070 21.831 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.292 29.898 23.267 1.00 0.00 H new ATOM 0 HG SER A 29 16.450 31.379 21.676 1.00 0.00 H new ATOM 443 N GLY A 30 20.162 27.947 23.592 1.00 0.00 N ATOM 444 CA GLY A 30 20.566 26.847 24.472 1.00 0.00 C ATOM 445 C GLY A 30 21.866 27.202 25.204 1.00 0.00 C ATOM 446 O GLY A 30 22.948 26.832 24.743 1.00 0.00 O ATOM 0 H GLY A 30 20.791 28.748 23.655 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.777 26.643 25.196 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.706 25.937 23.888 1.00 0.00 H new ATOM 450 N THR A 31 21.755 28.016 26.267 1.00 0.00 N ATOM 451 CA THR A 31 22.905 28.500 27.060 1.00 0.00 C ATOM 452 C THR A 31 22.533 28.569 28.552 1.00 0.00 C ATOM 453 O THR A 31 21.414 28.989 28.861 1.00 0.00 O ATOM 454 CB THR A 31 23.368 29.863 26.520 1.00 0.00 C ATOM 455 OG1 THR A 31 24.562 30.238 27.150 1.00 0.00 O ATOM 456 CG2 THR A 31 22.385 31.018 26.703 1.00 0.00 C ATOM 0 H THR A 31 20.857 28.362 26.606 1.00 0.00 H new ATOM 0 HA THR A 31 23.736 27.801 26.965 1.00 0.00 H new ATOM 0 HB THR A 31 23.476 29.703 25.447 1.00 0.00 H new ATOM 0 HG1 THR A 31 24.856 31.106 26.803 1.00 0.00 H new ATOM 0 HG21 THR A 31 22.813 31.930 26.287 1.00 0.00 H new ATOM 0 HG22 THR A 31 21.452 30.787 26.188 1.00 0.00 H new ATOM 0 HG23 THR A 31 22.187 31.162 27.765 1.00 0.00 H new ATOM 464 N PRO A 32 23.418 28.167 29.490 1.00 0.00 N ATOM 465 CA PRO A 32 23.120 28.182 30.921 1.00 0.00 C ATOM 466 C PRO A 32 23.061 29.580 31.564 1.00 0.00 C ATOM 467 O PRO A 32 22.442 29.682 32.626 1.00 0.00 O ATOM 468 CB PRO A 32 24.218 27.315 31.551 1.00 0.00 C ATOM 469 CG PRO A 32 25.416 27.522 30.624 1.00 0.00 C ATOM 470 CD PRO A 32 24.757 27.627 29.248 1.00 0.00 C ATOM 0 HA PRO A 32 22.113 27.802 31.093 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.441 27.629 32.571 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.924 26.267 31.598 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.973 28.424 30.877 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.117 26.689 30.675 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.329 28.280 28.589 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.704 26.652 28.764 1.00 0.00 H new HETATM 478 N NH2 A 33 23.647 30.621 30.955 1.00 0.00 N TER 481 NH2 A 33