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= 0.719 K(o=1.8,f=-2.3) USER MOD Set 1.2: A 27 THR OG1 : rot -62:sc= 1.06 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.861 K(o=1.8,f=-6.2!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.895 K(o=1.8,f=-3.6!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 155:sc= 0.0445 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 0.0432 K(o=0.088,f=-0.57) USER MOD Set 4.1: A 3 ASN : amide:sc= 1.23 X(o=2.6,f=2.3) USER MOD Set 4.2: A 5 SER OG : rot -84:sc= 0.594 USER MOD Set 4.3: A 6 THR OG1 : rot 156:sc= 0.808 USER MOD Single : A 1 CYS N :NH3+ 142:sc= 0.0516 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.216 USER MOD Single : A 13 SER OG : rot 79:sc= 0.0415 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.0443 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 44.319 30.221 24.547 1.00 0.00 N ATOM 2 CA CYS A 1 44.500 28.812 24.961 1.00 0.00 C ATOM 3 C CYS A 1 45.673 28.702 25.947 1.00 0.00 C ATOM 4 O CYS A 1 46.650 29.434 25.792 1.00 0.00 O ATOM 5 CB CYS A 1 44.738 27.898 23.741 1.00 0.00 C ATOM 6 SG CYS A 1 45.232 26.190 24.114 1.00 0.00 S ATOM 0 H1 CYS A 1 44.063 30.257 23.540 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.561 30.654 25.112 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.205 30.744 24.698 1.00 0.00 H new ATOM 0 HA CYS A 1 43.586 28.481 25.454 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.824 27.870 23.148 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.509 28.351 23.117 1.00 0.00 H new ATOM 11 N SER A 2 45.544 27.863 26.985 1.00 0.00 N ATOM 12 CA SER A 2 46.561 27.578 28.012 1.00 0.00 C ATOM 13 C SER A 2 47.347 26.312 27.618 1.00 0.00 C ATOM 14 O SER A 2 48.401 26.408 26.996 1.00 0.00 O ATOM 15 CB SER A 2 45.894 27.458 29.396 1.00 0.00 C ATOM 16 OG SER A 2 44.776 26.586 29.330 1.00 0.00 O ATOM 0 H SER A 2 44.684 27.337 27.140 1.00 0.00 H new ATOM 0 HA SER A 2 47.275 28.399 28.076 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.614 27.083 30.123 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.576 28.442 29.741 1.00 0.00 H new ATOM 0 HG SER A 2 44.362 26.517 30.216 1.00 0.00 H new ATOM 22 N ASN A 3 46.823 25.120 27.918 1.00 0.00 N ATOM 23 CA ASN A 3 47.416 23.829 27.554 1.00 0.00 C ATOM 24 C ASN A 3 46.716 23.270 26.315 1.00 0.00 C ATOM 25 O ASN A 3 45.515 23.002 26.350 1.00 0.00 O ATOM 26 CB ASN A 3 47.325 22.826 28.724 1.00 0.00 C ATOM 27 CG ASN A 3 47.723 21.423 28.266 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.731 21.220 27.606 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.898 20.437 28.501 1.00 0.00 N ATOM 0 H ASN A 3 45.949 25.023 28.436 1.00 0.00 H new ATOM 0 HA ASN A 3 48.471 23.984 27.330 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.977 23.147 29.536 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.309 22.811 29.118 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.098 19.506 28.134 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.054 20.598 29.051 1.00 0.00 H new ATOM 36 N LEU A 4 47.467 23.078 25.228 1.00 0.00 N ATOM 37 CA LEU A 4 46.974 22.607 23.928 1.00 0.00 C ATOM 38 C LEU A 4 46.067 21.371 24.022 1.00 0.00 C ATOM 39 O LEU A 4 44.943 21.434 23.524 1.00 0.00 O ATOM 40 CB LEU A 4 48.152 22.387 22.961 1.00 0.00 C ATOM 41 CG LEU A 4 48.851 23.690 22.528 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.155 23.358 21.808 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.986 24.525 21.576 1.00 0.00 C ATOM 0 H LEU A 4 48.472 23.252 25.227 1.00 0.00 H new ATOM 0 HA LEU A 4 46.334 23.393 23.528 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.884 21.734 23.437 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.790 21.867 22.074 1.00 0.00 H new ATOM 0 HG LEU A 4 49.033 24.269 23.433 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.647 24.281 21.503 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.810 22.802 22.479 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.940 22.753 20.927 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.522 25.433 21.299 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.768 23.945 20.679 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.053 24.791 22.072 1.00 0.00 H new ATOM 55 N SER A 5 46.494 20.281 24.677 1.00 0.00 N ATOM 56 CA SER A 5 45.639 19.086 24.817 1.00 0.00 C ATOM 57 C SER A 5 44.297 19.397 25.490 1.00 0.00 C ATOM 58 O SER A 5 43.265 18.956 24.986 1.00 0.00 O ATOM 59 CB SER A 5 46.370 17.894 25.452 1.00 0.00 C ATOM 60 OG SER A 5 46.948 18.173 26.718 1.00 0.00 O ATOM 0 H SER A 5 47.412 20.199 25.113 1.00 0.00 H new ATOM 0 HA SER A 5 45.398 18.770 23.802 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.668 17.067 25.560 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.154 17.559 24.773 1.00 0.00 H new ATOM 0 HG SER A 5 47.828 18.585 26.592 1.00 0.00 H new ATOM 66 N THR A 6 44.272 20.197 26.563 1.00 0.00 N ATOM 67 CA THR A 6 43.012 20.596 27.230 1.00 0.00 C ATOM 68 C THR A 6 42.147 21.446 26.284 1.00 0.00 C ATOM 69 O THR A 6 40.923 21.336 26.312 1.00 0.00 O ATOM 70 CB THR A 6 43.218 21.347 28.552 1.00 0.00 C ATOM 71 OG1 THR A 6 44.212 20.736 29.344 1.00 0.00 O ATOM 72 CG2 THR A 6 41.959 21.329 29.425 1.00 0.00 C ATOM 0 H THR A 6 45.110 20.586 26.995 1.00 0.00 H new ATOM 0 HA THR A 6 42.502 19.665 27.476 1.00 0.00 H new ATOM 0 HB THR A 6 43.490 22.361 28.259 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.593 21.397 29.959 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.150 21.872 30.351 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.138 21.804 28.889 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.692 20.298 29.658 1.00 0.00 H new ATOM 80 N CYS A 7 42.760 22.269 25.418 1.00 0.00 N ATOM 81 CA CYS A 7 42.028 23.096 24.447 1.00 0.00 C ATOM 82 C CYS A 7 41.341 22.189 23.398 1.00 0.00 C ATOM 83 O CYS A 7 40.152 22.396 23.137 1.00 0.00 O ATOM 84 CB CYS A 7 42.970 24.137 23.824 1.00 0.00 C ATOM 85 SG CYS A 7 43.630 25.331 25.036 1.00 0.00 S ATOM 0 H CYS A 7 43.773 22.379 25.372 1.00 0.00 H new ATOM 0 HA CYS A 7 41.237 23.654 24.949 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.801 23.622 23.342 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.436 24.679 23.044 1.00 0.00 H new ATOM 90 N VAL A 8 42.021 21.148 22.872 1.00 0.00 N ATOM 91 CA VAL A 8 41.382 20.215 21.909 1.00 0.00 C ATOM 92 C VAL A 8 40.272 19.445 22.642 1.00 0.00 C ATOM 93 O VAL A 8 39.171 19.354 22.105 1.00 0.00 O ATOM 94 CB VAL A 8 42.349 19.212 21.242 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.672 18.592 20.009 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.663 19.840 20.759 1.00 0.00 C ATOM 0 H VAL A 8 42.994 20.932 23.090 1.00 0.00 H new ATOM 0 HA VAL A 8 40.991 20.827 21.096 1.00 0.00 H new ATOM 0 HB VAL A 8 42.585 18.476 22.011 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.353 17.884 19.537 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.764 18.073 20.315 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.418 19.379 19.299 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.287 19.072 20.303 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.447 20.616 20.024 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.189 20.279 21.606 1.00 0.00 H new ATOM 106 N LEU A 9 40.526 18.954 23.866 1.00 0.00 N ATOM 107 CA LEU A 9 39.519 18.257 24.674 1.00 0.00 C ATOM 108 C LEU A 9 38.313 19.184 24.898 1.00 0.00 C ATOM 109 O LEU A 9 37.177 18.730 24.854 1.00 0.00 O ATOM 110 CB LEU A 9 40.155 17.782 26.000 1.00 0.00 C ATOM 111 CG LEU A 9 41.111 16.579 25.838 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.038 16.464 27.043 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.341 15.267 25.710 1.00 0.00 C ATOM 0 H LEU A 9 41.436 19.030 24.321 1.00 0.00 H new ATOM 0 HA LEU A 9 39.158 17.370 24.153 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.703 18.612 26.447 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.361 17.512 26.697 1.00 0.00 H new ATOM 0 HG LEU A 9 41.688 16.754 24.930 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.703 15.611 26.910 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.630 17.375 27.135 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.445 16.324 27.946 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.044 14.442 25.598 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.738 15.110 26.604 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.690 15.311 24.837 1.00 0.00 H new ATOM 125 N GLY A 10 38.540 20.498 25.035 1.00 0.00 N ATOM 126 CA GLY A 10 37.499 21.514 25.206 1.00 0.00 C ATOM 127 C GLY A 10 36.617 21.565 23.956 1.00 0.00 C ATOM 128 O GLY A 10 35.396 21.604 24.082 1.00 0.00 O ATOM 0 H GLY A 10 39.481 20.892 25.029 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.892 21.283 26.082 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.954 22.489 25.382 1.00 0.00 H new ATOM 132 N LYS A 11 37.216 21.524 22.758 1.00 0.00 N ATOM 133 CA LYS A 11 36.484 21.499 21.477 1.00 0.00 C ATOM 134 C LYS A 11 35.703 20.186 21.351 1.00 0.00 C ATOM 135 O LYS A 11 34.545 20.241 20.940 1.00 0.00 O ATOM 136 CB LYS A 11 37.439 21.711 20.282 1.00 0.00 C ATOM 137 CG LYS A 11 37.836 23.181 20.064 1.00 0.00 C ATOM 138 CD LYS A 11 36.636 24.035 19.625 1.00 0.00 C ATOM 139 CE LYS A 11 37.065 25.417 19.128 1.00 0.00 C ATOM 140 NZ LYS A 11 35.879 26.201 18.710 1.00 0.00 N ATOM 0 H LYS A 11 38.230 21.507 22.646 1.00 0.00 H new ATOM 0 HA LYS A 11 35.773 22.325 21.463 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.341 21.119 20.439 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.964 21.334 19.377 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.253 23.586 20.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.619 23.238 19.308 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.094 23.518 18.834 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.947 24.149 20.462 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.600 25.946 19.917 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.755 25.312 18.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.091 27.217 18.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.637 25.966 17.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.075 25.971 19.329 1.00 0.00 H new ATOM 154 N LEU A 12 36.275 19.040 21.752 1.00 0.00 N ATOM 155 CA LEU A 12 35.575 17.746 21.733 1.00 0.00 C ATOM 156 C LEU A 12 34.355 17.851 22.658 1.00 0.00 C ATOM 157 O LEU A 12 33.233 17.556 22.249 1.00 0.00 O ATOM 158 CB LEU A 12 36.498 16.592 22.142 1.00 0.00 C ATOM 159 CG LEU A 12 37.669 16.305 21.193 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.465 15.115 21.738 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.220 15.964 19.770 1.00 0.00 C ATOM 0 H LEU A 12 37.233 18.984 22.098 1.00 0.00 H new ATOM 0 HA LEU A 12 35.250 17.521 20.717 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.901 16.808 23.131 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.898 15.686 22.233 1.00 0.00 H new ATOM 0 HG LEU A 12 38.269 17.213 21.143 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.301 14.901 21.072 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.845 15.355 22.731 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.817 14.241 21.799 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.095 15.772 19.149 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.588 15.076 19.791 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.657 16.801 19.356 1.00 0.00 H new ATOM 173 N SER A 13 34.542 18.403 23.867 1.00 0.00 N ATOM 174 CA SER A 13 33.476 18.618 24.859 1.00 0.00 C ATOM 175 C SER A 13 32.415 19.588 24.295 1.00 0.00 C ATOM 176 O SER A 13 31.232 19.376 24.546 1.00 0.00 O ATOM 177 CB SER A 13 34.037 19.129 26.179 1.00 0.00 C ATOM 178 OG SER A 13 34.763 18.084 26.811 1.00 0.00 O ATOM 0 H SER A 13 35.457 18.719 24.189 1.00 0.00 H new ATOM 0 HA SER A 13 33.000 17.658 25.061 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.687 19.986 26.005 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.228 19.469 26.825 1.00 0.00 H new ATOM 0 HG SER A 13 35.649 18.006 26.400 1.00 0.00 H new ATOM 184 N GLN A 14 32.782 20.596 23.480 1.00 0.00 N ATOM 185 CA GLN A 14 31.851 21.542 22.859 1.00 0.00 C ATOM 186 C GLN A 14 30.907 20.747 21.919 1.00 0.00 C ATOM 187 O GLN A 14 29.695 20.993 21.929 1.00 0.00 O ATOM 188 CB GLN A 14 32.618 22.662 22.124 1.00 0.00 C ATOM 189 CG GLN A 14 31.707 23.795 21.631 1.00 0.00 C ATOM 190 CD GLN A 14 32.429 24.833 20.762 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.610 25.126 20.867 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.722 25.470 19.850 1.00 0.00 N ATOM 0 H GLN A 14 33.756 20.774 23.234 1.00 0.00 H new ATOM 0 HA GLN A 14 31.247 22.040 23.618 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.373 23.076 22.793 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.147 22.233 21.273 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.884 23.365 21.060 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.268 24.298 22.493 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.732 25.255 19.730 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.165 26.178 19.264 1.00 0.00 H new ATOM 201 N GLU A 15 31.444 19.832 21.097 1.00 0.00 N ATOM 202 CA GLU A 15 30.643 19.000 20.191 1.00 0.00 C ATOM 203 C GLU A 15 29.803 17.990 20.983 1.00 0.00 C ATOM 204 O GLU A 15 28.606 17.839 20.725 1.00 0.00 O ATOM 205 CB GLU A 15 31.490 18.308 19.111 1.00 0.00 C ATOM 206 CG GLU A 15 31.852 19.302 17.999 1.00 0.00 C ATOM 207 CD GLU A 15 32.208 18.645 16.656 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.492 17.705 16.242 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.122 19.176 15.985 1.00 0.00 O ATOM 0 H GLU A 15 32.446 19.650 21.043 1.00 0.00 H new ATOM 0 HA GLU A 15 29.966 19.668 19.659 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.399 17.903 19.556 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.939 17.467 18.691 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.013 19.981 17.847 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.696 19.907 18.329 1.00 0.00 H new ATOM 216 N LEU A 16 30.394 17.317 21.984 1.00 0.00 N ATOM 217 CA LEU A 16 29.704 16.355 22.862 1.00 0.00 C ATOM 218 C LEU A 16 28.504 17.015 23.554 1.00 0.00 C ATOM 219 O LEU A 16 27.418 16.447 23.557 1.00 0.00 O ATOM 220 CB LEU A 16 30.692 15.789 23.904 1.00 0.00 C ATOM 221 CG LEU A 16 31.748 14.812 23.349 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.868 14.605 24.374 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.141 13.442 23.042 1.00 0.00 C ATOM 0 H LEU A 16 31.382 17.428 22.211 1.00 0.00 H new ATOM 0 HA LEU A 16 29.329 15.532 22.253 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.208 16.622 24.381 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.122 15.279 24.681 1.00 0.00 H new ATOM 0 HG LEU A 16 32.137 15.252 22.431 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.607 13.913 23.970 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.345 15.561 24.590 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.449 14.193 25.292 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.915 12.780 22.653 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.724 13.016 23.955 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.351 13.552 22.299 1.00 0.00 H new ATOM 235 N HIS A 17 28.676 18.224 24.103 1.00 0.00 N ATOM 236 CA HIS A 17 27.605 18.953 24.782 1.00 0.00 C ATOM 237 C HIS A 17 26.439 19.256 23.829 1.00 0.00 C ATOM 238 O HIS A 17 25.297 18.975 24.199 1.00 0.00 O ATOM 239 CB HIS A 17 28.159 20.201 25.497 1.00 0.00 C ATOM 240 CG HIS A 17 27.424 20.560 26.767 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.967 19.669 27.715 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.192 21.823 27.243 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.481 20.373 28.745 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.579 21.690 28.495 1.00 0.00 N ATOM 0 H HIS A 17 29.566 18.723 24.087 1.00 0.00 H new ATOM 0 HA HIS A 17 27.188 18.315 25.561 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.210 20.035 25.733 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.116 21.048 24.813 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.994 18.652 27.644 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.436 22.750 26.745 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.069 19.944 29.647 1.00 0.00 H new ATOM 252 N LYS A 18 26.689 19.794 22.615 1.00 0.00 N ATOM 253 CA LYS A 18 25.590 20.047 21.657 1.00 0.00 C ATOM 254 C LYS A 18 24.926 18.726 21.218 1.00 0.00 C ATOM 255 O LYS A 18 23.728 18.715 20.939 1.00 0.00 O ATOM 256 CB LYS A 18 25.972 20.981 20.490 1.00 0.00 C ATOM 257 CG LYS A 18 27.081 20.484 19.557 1.00 0.00 C ATOM 258 CD LYS A 18 27.347 21.482 18.414 1.00 0.00 C ATOM 259 CE LYS A 18 28.598 21.086 17.615 1.00 0.00 C ATOM 260 NZ LYS A 18 28.877 22.013 16.491 1.00 0.00 N ATOM 0 H LYS A 18 27.617 20.056 22.281 1.00 0.00 H new ATOM 0 HA LYS A 18 24.831 20.619 22.191 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.079 21.164 19.892 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.280 21.940 20.906 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.997 20.331 20.128 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.800 19.517 19.139 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.484 21.518 17.750 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.475 22.484 18.824 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.459 21.063 18.283 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.470 20.076 17.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.731 21.700 15.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.069 22.017 15.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.027 22.973 16.862 1.00 0.00 H new ATOM 274 N LEU A 19 25.656 17.596 21.214 1.00 0.00 N ATOM 275 CA LEU A 19 25.098 16.285 20.856 1.00 0.00 C ATOM 276 C LEU A 19 24.121 15.793 21.950 1.00 0.00 C ATOM 277 O LEU A 19 23.167 15.085 21.638 1.00 0.00 O ATOM 278 CB LEU A 19 26.233 15.279 20.606 1.00 0.00 C ATOM 279 CG LEU A 19 25.786 13.990 19.903 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.422 14.231 18.438 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.915 12.963 19.937 1.00 0.00 C ATOM 0 H LEU A 19 26.646 17.569 21.458 1.00 0.00 H new ATOM 0 HA LEU A 19 24.527 16.379 19.932 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.004 15.760 20.004 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.690 15.019 21.561 1.00 0.00 H new ATOM 0 HG LEU A 19 24.905 13.629 20.434 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.112 13.291 17.981 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.605 14.950 18.380 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.289 14.624 17.907 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.592 12.050 19.437 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.789 13.367 19.427 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.171 12.738 20.972 1.00 0.00 H new ATOM 293 N GLN A 20 24.297 16.189 23.224 1.00 0.00 N ATOM 294 CA GLN A 20 23.389 15.827 24.330 1.00 0.00 C ATOM 295 C GLN A 20 22.021 16.509 24.159 1.00 0.00 C ATOM 296 O GLN A 20 20.985 15.893 24.407 1.00 0.00 O ATOM 297 CB GLN A 20 23.954 16.246 25.703 1.00 0.00 C ATOM 298 CG GLN A 20 25.212 15.502 26.155 1.00 0.00 C ATOM 299 CD GLN A 20 25.665 16.027 27.513 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.536 16.874 27.641 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.067 15.577 28.600 1.00 0.00 N ATOM 0 H GLN A 20 25.079 16.774 23.518 1.00 0.00 H new ATOM 0 HA GLN A 20 23.285 14.742 24.297 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.175 17.313 25.675 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.178 16.101 26.455 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.010 14.433 26.218 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.007 15.634 25.421 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.336 14.870 28.524 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.336 15.937 29.516 1.00 0.00 H new ATOM 310 N THR A 21 22.013 17.793 23.780 1.00 0.00 N ATOM 311 CA THR A 21 20.803 18.608 23.580 1.00 0.00 C ATOM 312 C THR A 21 20.153 18.428 22.207 1.00 0.00 C ATOM 313 O THR A 21 18.940 18.623 22.115 1.00 0.00 O ATOM 314 CB THR A 21 21.116 20.102 23.810 1.00 0.00 C ATOM 315 OG1 THR A 21 22.350 20.444 23.215 1.00 0.00 O ATOM 316 CG2 THR A 21 21.192 20.430 25.311 1.00 0.00 C ATOM 0 H THR A 21 22.873 18.311 23.598 1.00 0.00 H new ATOM 0 HA THR A 21 20.083 18.252 24.316 1.00 0.00 H new ATOM 0 HB THR A 21 20.309 20.676 23.356 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.534 21.394 23.367 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.414 21.489 25.441 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.237 20.199 25.783 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.979 19.835 25.774 1.00 0.00 H new ATOM 324 N TYR A 22 20.909 18.042 21.176 1.00 0.00 N ATOM 325 CA TYR A 22 20.486 17.813 19.793 1.00 0.00 C ATOM 326 C TYR A 22 19.088 17.167 19.637 1.00 0.00 C ATOM 327 O TYR A 22 18.232 17.743 18.956 1.00 0.00 O ATOM 328 CB TYR A 22 21.624 17.098 19.039 1.00 0.00 C ATOM 329 CG TYR A 22 21.296 16.391 17.733 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.925 17.144 16.604 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.451 14.993 17.649 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.718 16.495 15.377 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.238 14.347 16.423 1.00 0.00 C ATOM 334 CZ TYR A 22 20.868 15.091 15.284 1.00 0.00 C ATOM 335 OH TYR A 22 20.661 14.440 14.102 1.00 0.00 O ATOM 0 H TYR A 22 21.907 17.869 21.296 1.00 0.00 H new ATOM 0 HA TYR A 22 20.320 18.781 19.320 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.399 17.836 18.831 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.058 16.361 19.715 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.800 18.214 16.681 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.732 14.423 18.523 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.444 17.068 14.503 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.358 13.276 16.351 1.00 0.00 H new ATOM 0 HH TYR A 22 20.811 13.480 14.227 1.00 0.00 H new ATOM 345 N PRO A 23 18.757 16.021 20.283 1.00 0.00 N ATOM 346 CA PRO A 23 17.416 15.402 20.196 1.00 0.00 C ATOM 347 C PRO A 23 16.239 16.251 20.712 1.00 0.00 C ATOM 348 O PRO A 23 15.089 15.921 20.441 1.00 0.00 O ATOM 349 CB PRO A 23 17.520 14.100 21.022 1.00 0.00 C ATOM 350 CG PRO A 23 19.015 13.785 21.058 1.00 0.00 C ATOM 351 CD PRO A 23 19.632 15.181 21.104 1.00 0.00 C ATOM 0 HA PRO A 23 17.178 15.258 19.142 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.119 14.235 22.027 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.955 13.291 20.559 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.286 13.190 21.930 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.336 13.226 20.179 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.686 15.553 22.127 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.649 15.174 20.713 1.00 0.00 H new ATOM 359 N ARG A 24 16.491 17.327 21.461 1.00 0.00 N ATOM 360 CA ARG A 24 15.486 18.227 22.036 1.00 0.00 C ATOM 361 C ARG A 24 15.573 19.679 21.523 1.00 0.00 C ATOM 362 O ARG A 24 14.586 20.409 21.636 1.00 0.00 O ATOM 363 CB ARG A 24 15.554 18.121 23.583 1.00 0.00 C ATOM 364 CG ARG A 24 14.423 18.876 24.327 1.00 0.00 C ATOM 365 CD ARG A 24 14.397 18.549 25.830 1.00 0.00 C ATOM 366 NE ARG A 24 13.407 19.384 26.550 1.00 0.00 N ATOM 367 CZ ARG A 24 13.326 19.586 27.858 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.134 19.001 28.703 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.430 20.398 28.349 1.00 0.00 N ATOM 0 H ARG A 24 17.443 17.608 21.694 1.00 0.00 H new ATOM 0 HA ARG A 24 14.503 17.902 21.696 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.518 17.069 23.865 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.516 18.509 23.920 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.556 19.950 24.193 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.462 18.616 23.884 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.156 17.495 25.970 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.388 18.709 26.256 1.00 0.00 H new ATOM 0 HE ARG A 24 12.710 19.856 25.975 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.856 18.366 28.362 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.043 19.180 29.703 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.785 20.883 27.725 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.375 20.548 29.356 1.00 0.00 H new ATOM 383 N THR A 25 16.709 20.110 20.959 1.00 0.00 N ATOM 384 CA THR A 25 16.900 21.442 20.384 1.00 0.00 C ATOM 385 C THR A 25 18.051 21.466 19.376 1.00 0.00 C ATOM 386 O THR A 25 19.076 20.819 19.569 1.00 0.00 O ATOM 387 CB THR A 25 17.110 22.497 21.513 1.00 0.00 C ATOM 388 OG1 THR A 25 17.280 23.766 20.956 1.00 0.00 O ATOM 389 CG2 THR A 25 18.303 22.237 22.425 1.00 0.00 C ATOM 0 H THR A 25 17.541 19.524 20.890 1.00 0.00 H new ATOM 0 HA THR A 25 15.995 21.703 19.836 1.00 0.00 H new ATOM 0 HB THR A 25 16.211 22.425 22.125 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.410 24.423 21.672 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.365 23.024 23.177 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.180 21.273 22.918 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.218 22.228 21.833 1.00 0.00 H new ATOM 397 N ASN A 26 17.954 22.334 18.367 1.00 0.00 N ATOM 398 CA ASN A 26 18.946 22.541 17.298 1.00 0.00 C ATOM 399 C ASN A 26 19.263 24.048 17.144 1.00 0.00 C ATOM 400 O ASN A 26 20.421 24.449 17.161 1.00 0.00 O ATOM 401 CB ASN A 26 18.489 21.865 16.000 1.00 0.00 C ATOM 402 CG ASN A 26 17.077 22.241 15.529 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.801 23.385 15.199 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.133 21.328 15.564 1.00 0.00 N ATOM 0 H ASN A 26 17.143 22.944 18.264 1.00 0.00 H new ATOM 0 HA ASN A 26 19.886 22.060 17.568 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.197 22.116 15.210 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.533 20.785 16.137 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.175 21.575 15.316 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.358 20.372 15.839 1.00 0.00 H new ATOM 411 N THR A 27 18.227 24.870 17.109 1.00 0.00 N ATOM 412 CA THR A 27 18.237 26.323 17.017 1.00 0.00 C ATOM 413 C THR A 27 17.424 26.913 18.163 1.00 0.00 C ATOM 414 O THR A 27 16.454 26.318 18.630 1.00 0.00 O ATOM 415 CB THR A 27 17.686 26.818 15.652 1.00 0.00 C ATOM 416 OG1 THR A 27 16.482 26.170 15.302 1.00 0.00 O ATOM 417 CG2 THR A 27 18.691 26.573 14.528 1.00 0.00 C ATOM 0 H THR A 27 17.274 24.507 17.148 1.00 0.00 H new ATOM 0 HA THR A 27 19.271 26.660 17.091 1.00 0.00 H new ATOM 0 HB THR A 27 17.504 27.886 15.771 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.643 25.208 15.211 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.277 26.930 13.585 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.616 27.108 14.744 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.899 25.506 14.452 1.00 0.00 H new ATOM 425 N GLY A 28 17.901 28.027 18.718 1.00 0.00 N ATOM 426 CA GLY A 28 17.312 28.729 19.864 1.00 0.00 C ATOM 427 C GLY A 28 18.403 29.344 20.738 1.00 0.00 C ATOM 428 O GLY A 28 19.380 29.899 20.230 1.00 0.00 O ATOM 0 H GLY A 28 18.743 28.486 18.369 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.638 29.510 19.512 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.714 28.035 20.454 1.00 0.00 H new ATOM 432 N SER A 29 18.243 29.266 22.062 1.00 0.00 N ATOM 433 CA SER A 29 19.199 29.777 23.060 1.00 0.00 C ATOM 434 C SER A 29 20.449 28.868 23.241 1.00 0.00 C ATOM 435 O SER A 29 20.395 27.660 22.973 1.00 0.00 O ATOM 436 CB SER A 29 18.515 29.875 24.421 1.00 0.00 C ATOM 437 OG SER A 29 17.514 30.870 24.415 1.00 0.00 O ATOM 0 H SER A 29 17.422 28.834 22.486 1.00 0.00 H new ATOM 0 HA SER A 29 19.528 30.748 22.690 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.074 28.912 24.680 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.255 30.104 25.188 1.00 0.00 H new ATOM 0 HG SER A 29 17.089 30.912 25.297 1.00 0.00 H new ATOM 443 N GLY A 30 21.571 29.449 23.733 1.00 0.00 N ATOM 444 CA GLY A 30 22.831 28.746 24.025 1.00 0.00 C ATOM 445 C GLY A 30 23.953 28.976 23.009 1.00 0.00 C ATOM 446 O GLY A 30 24.021 28.262 22.016 1.00 0.00 O ATOM 0 H GLY A 30 21.619 30.446 23.941 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.183 29.057 25.009 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.628 27.677 24.083 1.00 0.00 H new ATOM 450 N THR A 31 24.898 29.881 23.299 1.00 0.00 N ATOM 451 CA THR A 31 26.078 30.166 22.450 1.00 0.00 C ATOM 452 C THR A 31 27.396 30.006 23.249 1.00 0.00 C ATOM 453 O THR A 31 27.610 30.779 24.179 1.00 0.00 O ATOM 454 CB THR A 31 25.962 31.507 21.701 1.00 0.00 C ATOM 455 OG1 THR A 31 26.995 31.549 20.745 1.00 0.00 O ATOM 456 CG2 THR A 31 26.024 32.782 22.545 1.00 0.00 C ATOM 0 H THR A 31 24.869 30.450 24.145 1.00 0.00 H new ATOM 0 HA THR A 31 26.106 29.414 21.662 1.00 0.00 H new ATOM 0 HB THR A 31 24.958 31.516 21.277 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.947 32.393 20.249 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.931 33.653 21.896 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.209 32.779 23.268 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.977 32.823 23.073 1.00 0.00 H new ATOM 464 N PRO A 32 28.317 29.095 22.874 1.00 0.00 N ATOM 465 CA PRO A 32 29.622 28.879 23.533 1.00 0.00 C ATOM 466 C PRO A 32 30.615 30.058 23.719 1.00 0.00 C ATOM 467 O PRO A 32 31.722 29.849 24.225 1.00 0.00 O ATOM 468 CB PRO A 32 30.317 27.779 22.719 1.00 0.00 C ATOM 469 CG PRO A 32 29.171 27.068 22.010 1.00 0.00 C ATOM 470 CD PRO A 32 28.197 28.205 21.733 1.00 0.00 C ATOM 0 HA PRO A 32 29.369 28.651 24.568 1.00 0.00 H new ATOM 0 HB2 PRO A 32 31.029 28.198 22.007 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.873 27.097 23.362 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.501 26.584 21.091 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.725 26.295 22.635 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.446 28.719 20.805 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.178 27.834 21.629 1.00 0.00 H new HETATM 478 N NH2 A 33 30.289 31.274 23.303 1.00 0.00 N TER 481 NH2 A 33