USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 371 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 160:sc= -0.121 (180deg=-0.547) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -47:sc= 0.249 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0.00488 USER MOD Single : A 26 LYS NZ :NH3+ 155:sc=0.000309 (180deg=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.744 K(o=-0.74,f=-2.1!) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0114 X(o=-0.011,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 18.863 38.184 3.705 1.00 0.00 N ATOM 2 CA ARG A 1 19.671 36.943 3.545 1.00 0.00 C ATOM 3 C ARG A 1 19.315 36.263 2.225 1.00 0.00 C ATOM 4 O ARG A 1 18.149 35.973 1.955 1.00 0.00 O ATOM 5 CB ARG A 1 19.415 36.016 4.741 1.00 0.00 C ATOM 6 CG ARG A 1 17.953 35.559 4.769 1.00 0.00 C ATOM 7 CD ARG A 1 17.671 34.833 6.086 1.00 0.00 C ATOM 8 NE ARG A 1 16.313 34.282 6.081 1.00 0.00 N ATOM 9 CZ ARG A 1 15.208 35.038 6.171 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.260 36.345 6.267 1.00 0.00 N ATOM 11 NH2 ARG A 1 14.041 34.453 6.164 1.00 0.00 N ATOM 0 H1 ARG A 1 18.842 38.458 4.708 1.00 0.00 H new ATOM 0 H2 ARG A 1 19.289 38.950 3.145 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.893 38.012 3.373 1.00 0.00 H new ATOM 0 HA ARG A 1 20.733 37.187 3.520 1.00 0.00 H new ATOM 0 HB2 ARG A 1 20.071 35.148 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 1 19.657 36.535 5.668 1.00 0.00 H new ATOM 0 HG2 ARG A 1 17.290 36.418 4.666 1.00 0.00 H new ATOM 0 HG3 ARG A 1 17.751 34.898 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 1 18.396 34.032 6.230 1.00 0.00 H new ATOM 0 HD3 ARG A 1 17.788 35.523 6.922 1.00 0.00 H new ATOM 0 HE ARG A 1 16.202 33.271 6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.162 36.820 6.275 1.00 0.00 H new ATOM 0 HH12 ARG A 1 14.398 36.886 6.334 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.980 33.437 6.091 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.190 35.011 6.232 1.00 0.00 H new ATOM 25 N SER A 2 20.327 36.035 1.394 1.00 0.00 N ATOM 26 CA SER A 2 20.112 35.406 0.097 1.00 0.00 C ATOM 27 C SER A 2 19.438 34.046 0.255 1.00 0.00 C ATOM 28 O SER A 2 19.689 33.323 1.219 1.00 0.00 O ATOM 29 CB SER A 2 21.448 35.232 -0.625 1.00 0.00 C ATOM 30 OG SER A 2 22.070 36.502 -0.769 1.00 0.00 O ATOM 0 H SER A 2 21.298 36.275 1.594 1.00 0.00 H new ATOM 0 HA SER A 2 19.459 36.052 -0.490 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.094 34.559 -0.062 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.290 34.778 -1.603 1.00 0.00 H new ATOM 0 HG SER A 2 22.928 36.396 -1.230 1.00 0.00 H new ATOM 36 N LEU A 3 18.580 33.708 -0.703 1.00 0.00 N ATOM 37 CA LEU A 3 17.907 32.409 -0.700 1.00 0.00 C ATOM 38 C LEU A 3 18.898 31.240 -0.690 1.00 0.00 C ATOM 39 O LEU A 3 18.552 30.140 -0.261 1.00 0.00 O ATOM 40 CB LEU A 3 17.005 32.290 -1.932 1.00 0.00 C ATOM 41 CG LEU A 3 15.989 33.436 -1.954 1.00 0.00 C ATOM 42 CD1 LEU A 3 15.164 33.356 -3.240 1.00 0.00 C ATOM 43 CD2 LEU A 3 15.051 33.321 -0.751 1.00 0.00 C ATOM 0 H LEU A 3 18.334 34.311 -1.488 1.00 0.00 H new ATOM 0 HA LEU A 3 17.316 32.355 0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 3 17.610 32.313 -2.839 1.00 0.00 H new ATOM 0 HB3 LEU A 3 16.484 31.332 -1.920 1.00 0.00 H new ATOM 0 HG LEU A 3 16.520 34.387 -1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 3 14.440 34.170 -3.259 1.00 0.00 H new ATOM 0 HD12 LEU A 3 15.825 33.439 -4.102 1.00 0.00 H new ATOM 0 HD13 LEU A 3 14.638 32.402 -3.276 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.331 34.139 -0.772 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.521 32.369 -0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.632 33.373 0.170 1.00 0.00 H new ATOM 55 N LEU A 4 20.118 31.464 -1.176 1.00 0.00 N ATOM 56 CA LEU A 4 21.102 30.390 -1.275 1.00 0.00 C ATOM 57 C LEU A 4 21.367 29.731 0.082 1.00 0.00 C ATOM 58 O LEU A 4 21.686 28.543 0.140 1.00 0.00 O ATOM 59 CB LEU A 4 22.409 30.956 -1.846 1.00 0.00 C ATOM 60 CG LEU A 4 23.412 29.822 -2.145 1.00 0.00 C ATOM 61 CD1 LEU A 4 24.234 30.161 -3.393 1.00 0.00 C ATOM 62 CD2 LEU A 4 24.372 29.637 -0.960 1.00 0.00 C ATOM 0 H LEU A 4 20.446 32.372 -1.505 1.00 0.00 H new ATOM 0 HA LEU A 4 20.702 29.622 -1.937 1.00 0.00 H new ATOM 0 HB2 LEU A 4 22.201 31.514 -2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 4 22.847 31.658 -1.137 1.00 0.00 H new ATOM 0 HG LEU A 4 22.850 28.903 -2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 4 24.939 29.354 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 4 23.567 30.282 -4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 4 24.782 31.088 -3.227 1.00 0.00 H new ATOM 0 HD21 LEU A 4 25.075 28.834 -1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 4 24.921 30.563 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 4 23.802 29.383 -0.066 1.00 0.00 H new ATOM 74 N GLU A 5 21.186 30.479 1.169 1.00 0.00 N ATOM 75 CA GLU A 5 21.414 29.929 2.505 1.00 0.00 C ATOM 76 C GLU A 5 20.171 29.225 3.071 1.00 0.00 C ATOM 77 O GLU A 5 20.282 28.407 3.984 1.00 0.00 O ATOM 78 CB GLU A 5 21.838 31.063 3.444 1.00 0.00 C ATOM 79 CG GLU A 5 22.313 30.493 4.788 1.00 0.00 C ATOM 80 CD GLU A 5 22.681 31.602 5.781 1.00 0.00 C ATOM 81 OE1 GLU A 5 22.544 32.772 5.452 1.00 0.00 O ATOM 82 OE2 GLU A 5 23.102 31.258 6.873 1.00 0.00 O ATOM 0 H GLU A 5 20.886 31.454 1.153 1.00 0.00 H new ATOM 0 HA GLU A 5 22.200 29.178 2.428 1.00 0.00 H new ATOM 0 HB2 GLU A 5 22.638 31.644 2.985 1.00 0.00 H new ATOM 0 HB3 GLU A 5 21.001 31.743 3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.528 29.869 5.215 1.00 0.00 H new ATOM 0 HG3 GLU A 5 23.178 29.850 4.624 1.00 0.00 H new ATOM 89 N GLY A 6 18.993 29.505 2.512 1.00 0.00 N ATOM 90 CA GLY A 6 17.771 28.814 2.923 1.00 0.00 C ATOM 91 C GLY A 6 17.428 27.600 2.047 1.00 0.00 C ATOM 92 O GLY A 6 16.399 26.961 2.269 1.00 0.00 O ATOM 0 H GLY A 6 18.860 30.201 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 6 17.879 28.487 3.957 1.00 0.00 H new ATOM 0 HA3 GLY A 6 16.939 29.518 2.896 1.00 0.00 H new ATOM 96 N GLU A 7 18.266 27.272 1.060 1.00 0.00 N ATOM 97 CA GLU A 7 17.928 26.226 0.100 1.00 0.00 C ATOM 98 C GLU A 7 18.354 24.854 0.612 1.00 0.00 C ATOM 99 O GLU A 7 19.344 24.724 1.333 1.00 0.00 O ATOM 100 CB GLU A 7 18.620 26.524 -1.234 1.00 0.00 C ATOM 101 CG GLU A 7 18.112 25.563 -2.318 1.00 0.00 C ATOM 102 CD GLU A 7 18.834 25.775 -3.653 1.00 0.00 C ATOM 103 OE1 GLU A 7 19.717 26.617 -3.732 1.00 0.00 O ATOM 104 OE2 GLU A 7 18.486 25.079 -4.594 1.00 0.00 O ATOM 0 H GLU A 7 19.173 27.712 0.908 1.00 0.00 H new ATOM 0 HA GLU A 7 16.847 26.213 -0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 7 18.426 27.555 -1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.700 26.422 -1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.255 24.534 -1.987 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.041 25.707 -2.458 1.00 0.00 H new ATOM 111 N ILE A 8 17.590 23.834 0.232 1.00 0.00 N ATOM 112 CA ILE A 8 17.898 22.460 0.616 1.00 0.00 C ATOM 113 C ILE A 8 19.003 21.890 -0.282 1.00 0.00 C ATOM 114 O ILE A 8 19.029 22.202 -1.474 1.00 0.00 O ATOM 115 CB ILE A 8 16.644 21.588 0.515 1.00 0.00 C ATOM 116 CG1 ILE A 8 16.103 21.615 -0.917 1.00 0.00 C ATOM 117 CG2 ILE A 8 15.574 22.122 1.469 1.00 0.00 C ATOM 118 CD1 ILE A 8 14.959 20.609 -1.048 1.00 0.00 C ATOM 0 H ILE A 8 16.753 23.933 -0.342 1.00 0.00 H new ATOM 0 HA ILE A 8 18.248 22.460 1.648 1.00 0.00 H new ATOM 0 HB ILE A 8 16.900 20.563 0.784 1.00 0.00 H new ATOM 0 HG12 ILE A 8 15.751 22.616 -1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 8 16.898 21.372 -1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 8 14.681 21.502 1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 8 15.952 22.097 2.491 1.00 0.00 H new ATOM 0 HG23 ILE A 8 15.325 23.148 1.199 1.00 0.00 H new ATOM 0 HD11 ILE A 8 14.573 20.628 -2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.326 19.609 -0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 8 14.161 20.872 -0.353 1.00 0.00 H new ATOM 130 N PRO A 9 19.911 21.086 0.236 1.00 0.00 N ATOM 131 CA PRO A 9 21.034 20.546 -0.593 1.00 0.00 C ATOM 132 C PRO A 9 20.529 19.604 -1.682 1.00 0.00 C ATOM 133 O PRO A 9 19.530 18.908 -1.499 1.00 0.00 O ATOM 134 CB PRO A 9 21.928 19.804 0.403 1.00 0.00 C ATOM 135 CG PRO A 9 21.041 19.460 1.550 1.00 0.00 C ATOM 136 CD PRO A 9 19.975 20.553 1.612 1.00 0.00 C ATOM 0 HA PRO A 9 21.566 21.339 -1.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.356 18.907 -0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.761 20.429 0.724 1.00 0.00 H new ATOM 0 HG2 PRO A 9 20.585 18.480 1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 9 21.608 19.417 2.480 1.00 0.00 H new ATOM 0 HD2 PRO A 9 19.012 20.151 1.927 1.00 0.00 H new ATOM 0 HD3 PRO A 9 20.245 21.331 2.327 1.00 0.00 H new ATOM 144 N PHE A 10 21.223 19.586 -2.817 1.00 0.00 N ATOM 145 CA PHE A 10 20.772 18.813 -3.971 1.00 0.00 C ATOM 146 C PHE A 10 20.566 17.341 -3.591 1.00 0.00 C ATOM 147 O PHE A 10 21.311 16.824 -2.758 1.00 0.00 O ATOM 148 CB PHE A 10 21.801 18.908 -5.099 1.00 0.00 C ATOM 149 CG PHE A 10 22.209 20.325 -5.430 1.00 0.00 C ATOM 150 CD1 PHE A 10 21.238 21.328 -5.538 1.00 0.00 C ATOM 151 CD2 PHE A 10 23.559 20.636 -5.628 1.00 0.00 C ATOM 152 CE1 PHE A 10 21.618 22.640 -5.842 1.00 0.00 C ATOM 153 CE2 PHE A 10 23.939 21.949 -5.932 1.00 0.00 C ATOM 154 CZ PHE A 10 22.968 22.951 -6.040 1.00 0.00 C ATOM 0 H PHE A 10 22.095 20.095 -2.962 1.00 0.00 H new ATOM 0 HA PHE A 10 19.821 19.226 -4.308 1.00 0.00 H new ATOM 0 HB2 PHE A 10 22.688 18.340 -4.819 1.00 0.00 H new ATOM 0 HB3 PHE A 10 21.391 18.439 -5.993 1.00 0.00 H new ATOM 0 HD1 PHE A 10 20.196 21.089 -5.387 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.308 19.863 -5.546 1.00 0.00 H new ATOM 0 HE1 PHE A 10 20.869 23.413 -5.924 1.00 0.00 H new ATOM 0 HE2 PHE A 10 24.981 22.188 -6.083 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.260 23.964 -6.276 1.00 0.00 H new ATOM 164 N PRO A 11 19.595 16.655 -4.165 1.00 0.00 N ATOM 165 CA PRO A 11 19.313 15.235 -3.773 1.00 0.00 C ATOM 166 C PRO A 11 20.496 14.255 -3.884 1.00 0.00 C ATOM 167 O PRO A 11 20.544 13.316 -3.086 1.00 0.00 O ATOM 168 CB PRO A 11 18.187 14.791 -4.714 1.00 0.00 C ATOM 169 CG PRO A 11 17.568 16.044 -5.228 1.00 0.00 C ATOM 170 CD PRO A 11 18.669 17.099 -5.227 1.00 0.00 C ATOM 0 HA PRO A 11 19.065 15.212 -2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 11 18.577 14.184 -5.531 1.00 0.00 H new ATOM 0 HB3 PRO A 11 17.454 14.181 -4.186 1.00 0.00 H new ATOM 0 HG2 PRO A 11 17.171 15.898 -6.233 1.00 0.00 H new ATOM 0 HG3 PRO A 11 16.734 16.352 -4.598 1.00 0.00 H new ATOM 0 HD2 PRO A 11 19.169 17.154 -6.194 1.00 0.00 H new ATOM 0 HD3 PRO A 11 18.270 18.091 -5.018 1.00 0.00 H new ATOM 178 N PRO A 12 21.432 14.408 -4.808 1.00 0.00 N ATOM 179 CA PRO A 12 22.646 13.528 -4.823 1.00 0.00 C ATOM 180 C PRO A 12 23.406 13.589 -3.503 1.00 0.00 C ATOM 181 O PRO A 12 23.545 14.656 -2.907 1.00 0.00 O ATOM 182 CB PRO A 12 23.502 14.076 -5.966 1.00 0.00 C ATOM 183 CG PRO A 12 22.548 14.764 -6.877 1.00 0.00 C ATOM 184 CD PRO A 12 21.414 15.286 -5.996 1.00 0.00 C ATOM 0 HA PRO A 12 22.381 12.479 -4.960 1.00 0.00 H new ATOM 0 HB2 PRO A 12 24.259 14.767 -5.594 1.00 0.00 H new ATOM 0 HB3 PRO A 12 24.029 13.274 -6.482 1.00 0.00 H new ATOM 0 HG2 PRO A 12 23.037 15.582 -7.406 1.00 0.00 H new ATOM 0 HG3 PRO A 12 22.168 14.077 -7.633 1.00 0.00 H new ATOM 0 HD2 PRO A 12 21.573 16.329 -5.721 1.00 0.00 H new ATOM 0 HD3 PRO A 12 20.455 15.235 -6.512 1.00 0.00 H new ATOM 192 N THR A 13 23.922 12.442 -3.066 1.00 0.00 N ATOM 193 CA THR A 13 24.680 12.376 -1.820 1.00 0.00 C ATOM 194 C THR A 13 25.435 11.053 -1.715 1.00 0.00 C ATOM 195 O THR A 13 26.646 11.024 -1.475 1.00 0.00 O ATOM 196 CB THR A 13 23.743 12.497 -0.613 1.00 0.00 C ATOM 197 OG1 THR A 13 22.737 13.467 -0.868 1.00 0.00 O ATOM 198 CG2 THR A 13 24.550 12.914 0.618 1.00 0.00 C ATOM 0 H THR A 13 23.830 11.551 -3.554 1.00 0.00 H new ATOM 0 HA THR A 13 25.389 13.204 -1.823 1.00 0.00 H new ATOM 0 HB THR A 13 23.269 11.532 -0.434 1.00 0.00 H new ATOM 0 HG1 THR A 13 23.149 14.275 -1.239 1.00 0.00 H new ATOM 0 HG21 THR A 13 23.885 13.000 1.477 1.00 0.00 H new ATOM 0 HG22 THR A 13 25.313 12.164 0.824 1.00 0.00 H new ATOM 0 HG23 THR A 13 25.028 13.876 0.431 1.00 0.00 H new ATOM 206 N SER A 14 24.710 9.951 -1.882 1.00 0.00 N ATOM 207 CA SER A 14 25.309 8.637 -1.683 1.00 0.00 C ATOM 208 C SER A 14 26.508 8.428 -2.606 1.00 0.00 C ATOM 209 O SER A 14 27.467 7.750 -2.228 1.00 0.00 O ATOM 210 CB SER A 14 24.270 7.546 -1.947 1.00 0.00 C ATOM 211 OG SER A 14 23.934 7.546 -3.327 1.00 0.00 O ATOM 0 H SER A 14 23.726 9.940 -2.149 1.00 0.00 H new ATOM 0 HA SER A 14 25.654 8.579 -0.651 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.665 6.573 -1.657 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.379 7.721 -1.343 1.00 0.00 H new ATOM 0 HG SER A 14 23.270 6.847 -3.502 1.00 0.00 H new ATOM 217 N ILE A 15 26.470 9.018 -3.804 1.00 0.00 N ATOM 218 CA ILE A 15 27.605 8.885 -4.716 1.00 0.00 C ATOM 219 C ILE A 15 28.875 9.446 -4.069 1.00 0.00 C ATOM 220 O ILE A 15 29.965 8.888 -4.232 1.00 0.00 O ATOM 221 CB ILE A 15 27.312 9.628 -6.028 1.00 0.00 C ATOM 222 CG1 ILE A 15 26.031 9.072 -6.656 1.00 0.00 C ATOM 223 CG2 ILE A 15 28.472 9.434 -7.011 1.00 0.00 C ATOM 224 CD1 ILE A 15 25.640 9.925 -7.865 1.00 0.00 C ATOM 0 H ILE A 15 25.691 9.575 -4.156 1.00 0.00 H new ATOM 0 HA ILE A 15 27.760 7.828 -4.932 1.00 0.00 H new ATOM 0 HB ILE A 15 27.191 10.690 -5.813 1.00 0.00 H new ATOM 0 HG12 ILE A 15 26.184 8.037 -6.962 1.00 0.00 H new ATOM 0 HG13 ILE A 15 25.225 9.072 -5.922 1.00 0.00 H new ATOM 0 HG21 ILE A 15 28.256 9.964 -7.938 1.00 0.00 H new ATOM 0 HG22 ILE A 15 29.389 9.828 -6.573 1.00 0.00 H new ATOM 0 HG23 ILE A 15 28.597 8.372 -7.221 1.00 0.00 H new ATOM 0 HD11 ILE A 15 24.728 9.528 -8.311 1.00 0.00 H new ATOM 0 HD12 ILE A 15 25.470 10.953 -7.545 1.00 0.00 H new ATOM 0 HD13 ILE A 15 26.443 9.902 -8.601 1.00 0.00 H new ATOM 236 N LEU A 16 28.732 10.519 -3.288 1.00 0.00 N ATOM 237 CA LEU A 16 29.859 11.011 -2.499 1.00 0.00 C ATOM 238 C LEU A 16 30.338 9.946 -1.514 1.00 0.00 C ATOM 239 O LEU A 16 31.538 9.805 -1.267 1.00 0.00 O ATOM 240 CB LEU A 16 29.442 12.270 -1.734 1.00 0.00 C ATOM 241 CG LEU A 16 30.665 12.904 -1.069 1.00 0.00 C ATOM 242 CD1 LEU A 16 31.445 13.719 -2.103 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.208 13.823 0.065 1.00 0.00 C ATOM 0 H LEU A 16 27.868 11.052 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 16 30.679 11.248 -3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 16 28.977 12.983 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 16 28.697 12.018 -0.980 1.00 0.00 H new ATOM 0 HG LEU A 16 31.307 12.120 -0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.316 14.170 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 16 31.771 13.065 -2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.805 14.503 -2.506 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.079 14.276 0.540 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.566 14.606 -0.338 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.653 13.243 0.802 1.00 0.00 H new ATOM 255 N LEU A 17 29.400 9.163 -0.978 1.00 0.00 N ATOM 256 CA LEU A 17 29.771 8.066 -0.090 1.00 0.00 C ATOM 257 C LEU A 17 30.679 7.068 -0.812 1.00 0.00 C ATOM 258 O LEU A 17 31.619 6.531 -0.222 1.00 0.00 O ATOM 259 CB LEU A 17 28.498 7.356 0.396 1.00 0.00 C ATOM 260 CG LEU A 17 28.660 6.762 1.807 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.867 5.820 1.875 1.00 0.00 C ATOM 262 CD2 LEU A 17 28.828 7.886 2.832 1.00 0.00 C ATOM 0 H LEU A 17 28.398 9.266 -1.140 1.00 0.00 H new ATOM 0 HA LEU A 17 30.317 8.470 0.762 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.668 8.063 0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.240 6.560 -0.303 1.00 0.00 H new ATOM 0 HG LEU A 17 27.762 6.189 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.957 5.416 2.883 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.731 5.003 1.167 1.00 0.00 H new ATOM 0 HD13 LEU A 17 30.773 6.371 1.623 1.00 0.00 H new ATOM 0 HD21 LEU A 17 28.942 7.457 3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.713 8.473 2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.949 8.530 2.813 1.00 0.00 H new ATOM 274 N LEU A 18 30.432 6.861 -2.108 1.00 0.00 N ATOM 275 CA LEU A 18 31.289 5.971 -2.885 1.00 0.00 C ATOM 276 C LEU A 18 32.730 6.474 -2.900 1.00 0.00 C ATOM 277 O LEU A 18 33.675 5.683 -2.833 1.00 0.00 O ATOM 278 CB LEU A 18 30.773 5.860 -4.322 1.00 0.00 C ATOM 279 CG LEU A 18 29.324 5.364 -4.319 1.00 0.00 C ATOM 280 CD1 LEU A 18 28.785 5.363 -5.751 1.00 0.00 C ATOM 281 CD2 LEU A 18 29.269 3.938 -3.763 1.00 0.00 C ATOM 0 H LEU A 18 29.665 7.287 -2.628 1.00 0.00 H new ATOM 0 HA LEU A 18 31.266 4.989 -2.413 1.00 0.00 H new ATOM 0 HB2 LEU A 18 30.833 6.830 -4.815 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.400 5.174 -4.891 1.00 0.00 H new ATOM 0 HG LEU A 18 28.719 6.023 -3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.754 5.010 -5.751 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.823 6.375 -6.155 1.00 0.00 H new ATOM 0 HD13 LEU A 18 29.394 4.703 -6.369 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.237 3.587 -3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.875 3.281 -4.387 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.656 3.930 -2.744 1.00 0.00 H new ATOM 293 N LEU A 19 32.899 7.798 -2.942 1.00 0.00 N ATOM 294 CA LEU A 19 34.238 8.369 -2.804 1.00 0.00 C ATOM 295 C LEU A 19 34.861 7.998 -1.458 1.00 0.00 C ATOM 296 O LEU A 19 36.068 7.769 -1.359 1.00 0.00 O ATOM 297 CB LEU A 19 34.188 9.894 -2.944 1.00 0.00 C ATOM 298 CG LEU A 19 33.545 10.279 -4.281 1.00 0.00 C ATOM 299 CD1 LEU A 19 33.432 11.803 -4.367 1.00 0.00 C ATOM 300 CD2 LEU A 19 34.410 9.774 -5.441 1.00 0.00 C ATOM 0 H LEU A 19 32.148 8.477 -3.067 1.00 0.00 H new ATOM 0 HA LEU A 19 34.857 7.954 -3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.618 10.324 -2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 19 35.195 10.306 -2.884 1.00 0.00 H new ATOM 0 HG LEU A 19 32.555 9.828 -4.345 1.00 0.00 H new ATOM 0 HD11 LEU A 19 32.975 12.081 -5.317 1.00 0.00 H new ATOM 0 HD12 LEU A 19 32.815 12.169 -3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 19 34.426 12.246 -4.299 1.00 0.00 H new ATOM 0 HD21 LEU A 19 33.947 10.051 -6.388 1.00 0.00 H new ATOM 0 HD22 LEU A 19 35.402 10.222 -5.377 1.00 0.00 H new ATOM 0 HD23 LEU A 19 34.498 8.689 -5.384 1.00 0.00 H new ATOM 312 N ALA A 20 34.023 7.889 -0.426 1.00 0.00 N ATOM 313 CA ALA A 20 34.504 7.453 0.881 1.00 0.00 C ATOM 314 C ALA A 20 35.081 6.042 0.805 1.00 0.00 C ATOM 315 O ALA A 20 36.101 5.741 1.430 1.00 0.00 O ATOM 316 CB ALA A 20 33.358 7.484 1.895 1.00 0.00 C ATOM 0 H ALA A 20 33.025 8.093 -0.469 1.00 0.00 H new ATOM 0 HA ALA A 20 35.293 8.135 1.200 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.724 7.157 2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.971 8.500 1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.562 6.817 1.565 1.00 0.00 H new ATOM 322 N CYS A 21 34.445 5.185 0.009 1.00 0.00 N ATOM 323 CA CYS A 21 34.954 3.829 -0.167 1.00 0.00 C ATOM 324 C CYS A 21 36.362 3.859 -0.752 1.00 0.00 C ATOM 325 O CYS A 21 37.236 3.093 -0.338 1.00 0.00 O ATOM 326 CB CYS A 21 34.030 3.037 -1.094 1.00 0.00 C ATOM 327 SG CYS A 21 32.380 2.935 -0.358 1.00 0.00 S ATOM 0 H CYS A 21 33.595 5.399 -0.513 1.00 0.00 H new ATOM 0 HA CYS A 21 34.987 3.345 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.975 3.520 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.430 2.036 -1.256 1.00 0.00 H new ATOM 0 HG CYS A 21 31.594 2.264 -1.147 1.00 0.00 H new ATOM 333 N ILE A 22 36.592 4.773 -1.697 1.00 0.00 N ATOM 334 CA ILE A 22 37.929 4.913 -2.269 1.00 0.00 C ATOM 335 C ILE A 22 38.945 5.262 -1.179 1.00 0.00 C ATOM 336 O ILE A 22 40.084 4.787 -1.208 1.00 0.00 O ATOM 337 CB ILE A 22 37.922 6.002 -3.351 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.891 5.651 -4.428 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.304 6.102 -4.006 1.00 0.00 C ATOM 340 CD1 ILE A 22 36.753 6.818 -5.409 1.00 0.00 C ATOM 0 H ILE A 22 35.890 5.410 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 22 38.218 3.963 -2.719 1.00 0.00 H new ATOM 0 HB ILE A 22 37.668 6.955 -2.887 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.198 4.751 -4.960 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.927 5.435 -3.966 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.288 6.877 -4.772 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.048 6.354 -3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.560 5.146 -4.463 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.019 6.565 -6.174 1.00 0.00 H new ATOM 0 HD12 ILE A 22 36.426 7.708 -4.872 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.716 7.013 -5.881 1.00 0.00 H new ATOM 352 N PHE A 23 38.525 6.061 -0.195 1.00 0.00 N ATOM 353 CA PHE A 23 39.403 6.351 0.936 1.00 0.00 C ATOM 354 C PHE A 23 39.780 5.070 1.679 1.00 0.00 C ATOM 355 O PHE A 23 40.909 4.926 2.155 1.00 0.00 O ATOM 356 CB PHE A 23 38.727 7.325 1.904 1.00 0.00 C ATOM 357 CG PHE A 23 39.655 7.844 2.976 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.776 7.158 4.190 1.00 0.00 C ATOM 359 CD2 PHE A 23 40.396 9.011 2.754 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.637 7.639 5.182 1.00 0.00 C ATOM 361 CE2 PHE A 23 41.258 9.493 3.747 1.00 0.00 C ATOM 362 CZ PHE A 23 41.378 8.807 4.962 1.00 0.00 C ATOM 0 H PHE A 23 37.608 6.507 -0.158 1.00 0.00 H new ATOM 0 HA PHE A 23 40.311 6.808 0.543 1.00 0.00 H new ATOM 0 HB2 PHE A 23 38.328 8.168 1.340 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.880 6.827 2.376 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.205 6.258 4.361 1.00 0.00 H new ATOM 0 HD2 PHE A 23 40.303 9.540 1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 23 40.730 7.109 6.118 1.00 0.00 H new ATOM 0 HE2 PHE A 23 41.830 10.393 3.576 1.00 0.00 H new ATOM 0 HZ PHE A 23 42.042 9.178 5.729 1.00 0.00 H new ATOM 372 N LEU A 24 38.846 4.119 1.745 1.00 0.00 N ATOM 373 CA LEU A 24 39.149 2.834 2.368 1.00 0.00 C ATOM 374 C LEU A 24 40.297 2.138 1.641 1.00 0.00 C ATOM 375 O LEU A 24 41.164 1.525 2.271 1.00 0.00 O ATOM 376 CB LEU A 24 37.900 1.945 2.349 1.00 0.00 C ATOM 377 CG LEU A 24 38.090 0.742 3.286 1.00 0.00 C ATOM 378 CD1 LEU A 24 36.729 0.292 3.830 1.00 0.00 C ATOM 379 CD2 LEU A 24 38.738 -0.419 2.520 1.00 0.00 C ATOM 0 H LEU A 24 37.897 4.212 1.384 1.00 0.00 H new ATOM 0 HA LEU A 24 39.454 3.009 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.029 2.522 2.659 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.707 1.598 1.334 1.00 0.00 H new ATOM 0 HG LEU A 24 38.736 1.035 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 24 36.867 -0.561 4.494 1.00 0.00 H new ATOM 0 HD12 LEU A 24 36.269 1.111 4.382 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.082 0.006 3.001 1.00 0.00 H new ATOM 0 HD21 LEU A 24 38.870 -1.268 3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 24 38.096 -0.709 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 24 39.709 -0.105 2.137 1.00 0.00 H new ATOM 391 N ILE A 25 40.344 2.289 0.316 1.00 0.00 N ATOM 392 CA ILE A 25 41.473 1.752 -0.441 1.00 0.00 C ATOM 393 C ILE A 25 42.783 2.388 0.027 1.00 0.00 C ATOM 394 O ILE A 25 43.818 1.721 0.097 1.00 0.00 O ATOM 395 CB ILE A 25 41.279 1.994 -1.944 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.949 1.383 -2.395 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.418 1.336 -2.728 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.672 1.769 -3.850 1.00 0.00 C ATOM 0 H ILE A 25 39.635 2.765 -0.241 1.00 0.00 H new ATOM 0 HA ILE A 25 41.521 0.678 -0.264 1.00 0.00 H new ATOM 0 HB ILE A 25 41.277 3.068 -2.132 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.984 0.298 -2.297 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.140 1.735 -1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.275 1.511 -3.794 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.370 1.764 -2.415 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.421 0.263 -2.534 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.725 1.333 -4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.618 2.854 -3.935 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.475 1.395 -4.485 1.00 0.00 H new ATOM 410 N LYS A 26 42.733 3.674 0.388 1.00 0.00 N ATOM 411 CA LYS A 26 43.918 4.327 0.936 1.00 0.00 C ATOM 412 C LYS A 26 44.388 3.630 2.212 1.00 0.00 C ATOM 413 O LYS A 26 45.592 3.528 2.466 1.00 0.00 O ATOM 414 CB LYS A 26 43.619 5.797 1.236 1.00 0.00 C ATOM 415 CG LYS A 26 44.931 6.548 1.466 1.00 0.00 C ATOM 416 CD LYS A 26 44.645 7.872 2.179 1.00 0.00 C ATOM 417 CE LYS A 26 43.944 8.830 1.214 1.00 0.00 C ATOM 418 NZ LYS A 26 44.148 10.233 1.671 1.00 0.00 N ATOM 0 H LYS A 26 41.907 4.267 0.313 1.00 0.00 H new ATOM 0 HA LYS A 26 44.712 4.262 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 26 43.072 6.245 0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.983 5.877 2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.610 5.940 2.064 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.426 6.736 0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.019 7.698 3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.576 8.314 2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.341 8.703 0.207 1.00 0.00 H new ATOM 0 HE3 LYS A 26 42.879 8.602 1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 44.066 10.878 0.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 43.427 10.476 2.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.094 10.326 2.093 1.00 0.00 H new ATOM 432 N ILE A 27 43.441 3.117 3.000 1.00 0.00 N ATOM 433 CA ILE A 27 43.812 2.349 4.188 1.00 0.00 C ATOM 434 C ILE A 27 44.628 1.114 3.807 1.00 0.00 C ATOM 435 O ILE A 27 45.566 0.734 4.512 1.00 0.00 O ATOM 436 CB ILE A 27 42.563 1.918 4.970 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.664 3.128 5.277 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.983 1.260 6.287 1.00 0.00 C ATOM 439 CD1 ILE A 27 42.417 4.222 6.050 1.00 0.00 C ATOM 0 H ILE A 27 42.438 3.215 2.843 1.00 0.00 H new ATOM 0 HA ILE A 27 44.422 2.994 4.820 1.00 0.00 H new ATOM 0 HB ILE A 27 42.004 1.210 4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.281 3.541 4.344 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.802 2.801 5.858 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.095 0.955 6.841 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.598 0.385 6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.555 1.971 6.883 1.00 0.00 H new ATOM 0 HD11 ILE A 27 41.745 5.057 6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 27 42.777 3.817 6.996 1.00 0.00 H new ATOM 0 HD13 ILE A 27 43.264 4.569 5.458 1.00 0.00 H new ATOM 451 N LEU A 28 44.295 0.510 2.664 1.00 0.00 N ATOM 452 CA LEU A 28 45.097 -0.605 2.161 1.00 0.00 C ATOM 453 C LEU A 28 46.542 -0.175 1.913 1.00 0.00 C ATOM 454 O LEU A 28 47.471 -0.963 2.088 1.00 0.00 O ATOM 455 CB LEU A 28 44.495 -1.154 0.866 1.00 0.00 C ATOM 456 CG LEU A 28 45.209 -2.452 0.484 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.797 -3.565 1.450 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.818 -2.847 -0.942 1.00 0.00 C ATOM 0 H LEU A 28 43.497 0.766 2.083 1.00 0.00 H new ATOM 0 HA LEU A 28 45.092 -1.387 2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.429 -1.338 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.596 -0.421 0.066 1.00 0.00 H new ATOM 0 HG LEU A 28 46.287 -2.303 0.539 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.306 -4.490 1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.073 -3.285 2.467 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.719 -3.714 1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.326 -3.772 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.740 -2.996 -0.996 1.00 0.00 H new ATOM 0 HD23 LEU A 28 45.110 -2.055 -1.632 1.00 0.00 H new ATOM 470 N ALA A 29 46.727 1.080 1.503 1.00 0.00 N ATOM 471 CA ALA A 29 48.069 1.642 1.376 1.00 0.00 C ATOM 472 C ALA A 29 48.781 1.689 2.727 1.00 0.00 C ATOM 473 O ALA A 29 49.987 1.447 2.820 1.00 0.00 O ATOM 474 CB ALA A 29 47.987 3.055 0.797 1.00 0.00 C ATOM 0 H ALA A 29 45.972 1.720 1.256 1.00 0.00 H new ATOM 0 HA ALA A 29 48.641 0.999 0.707 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.991 3.469 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.518 3.019 -0.186 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.394 3.686 1.459 1.00 0.00 H new ATOM 480 N ALA A 30 48.023 1.977 3.784 1.00 0.00 N ATOM 481 CA ALA A 30 48.599 1.996 5.127 1.00 0.00 C ATOM 482 C ALA A 30 49.192 0.634 5.482 1.00 0.00 C ATOM 483 O ALA A 30 50.238 0.548 6.129 1.00 0.00 O ATOM 484 CB ALA A 30 47.523 2.367 6.149 1.00 0.00 C ATOM 0 H ALA A 30 47.028 2.196 3.739 1.00 0.00 H new ATOM 0 HA ALA A 30 49.396 2.740 5.148 1.00 0.00 H new ATOM 0 HB1 ALA A 30 47.959 2.379 7.148 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.124 3.354 5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.719 1.632 6.113 1.00 0.00 H new ATOM 490 N SER A 31 48.541 -0.434 5.021 1.00 0.00 N ATOM 491 CA SER A 31 49.091 -1.772 5.204 1.00 0.00 C ATOM 492 C SER A 31 50.468 -1.886 4.550 1.00 0.00 C ATOM 493 O SER A 31 51.365 -2.549 5.077 1.00 0.00 O ATOM 494 CB SER A 31 48.149 -2.811 4.594 1.00 0.00 C ATOM 495 OG SER A 31 46.854 -2.656 5.158 1.00 0.00 O ATOM 0 H SER A 31 47.649 -0.399 4.527 1.00 0.00 H new ATOM 0 HA SER A 31 49.195 -1.956 6.273 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.104 -2.688 3.512 1.00 0.00 H new ATOM 0 HB3 SER A 31 48.524 -3.816 4.785 1.00 0.00 H new ATOM 0 HG SER A 31 46.246 -3.319 4.769 1.00 0.00 H new ATOM 501 N ALA A 32 50.652 -1.206 3.417 1.00 0.00 N ATOM 502 CA ALA A 32 51.953 -1.210 2.760 1.00 0.00 C ATOM 503 C ALA A 32 53.014 -0.598 3.669 1.00 0.00 C ATOM 504 O ALA A 32 54.139 -1.097 3.754 1.00 0.00 O ATOM 505 CB ALA A 32 51.881 -0.417 1.453 1.00 0.00 C ATOM 0 H ALA A 32 49.932 -0.658 2.946 1.00 0.00 H new ATOM 0 HA ALA A 32 52.226 -2.243 2.544 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.857 -0.425 0.968 1.00 0.00 H new ATOM 0 HB2 ALA A 32 51.144 -0.872 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.591 0.612 1.667 1.00 0.00 H new ATOM 511 N LEU A 33 52.646 0.475 4.373 1.00 0.00 N ATOM 512 CA LEU A 33 53.590 1.111 5.286 1.00 0.00 C ATOM 513 C LEU A 33 54.053 0.131 6.360 1.00 0.00 C ATOM 514 O LEU A 33 55.231 0.118 6.730 1.00 0.00 O ATOM 515 CB LEU A 33 52.926 2.327 5.939 1.00 0.00 C ATOM 516 CG LEU A 33 53.971 3.156 6.705 1.00 0.00 C ATOM 517 CD1 LEU A 33 53.554 4.631 6.715 1.00 0.00 C ATOM 518 CD2 LEU A 33 54.082 2.651 8.149 1.00 0.00 C ATOM 0 H LEU A 33 51.725 0.911 4.330 1.00 0.00 H new ATOM 0 HA LEU A 33 54.464 1.431 4.719 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.450 2.944 5.177 1.00 0.00 H new ATOM 0 HB3 LEU A 33 52.141 1.999 6.620 1.00 0.00 H new ATOM 0 HG LEU A 33 54.937 3.053 6.211 1.00 0.00 H new ATOM 0 HD11 LEU A 33 54.296 5.215 7.258 1.00 0.00 H new ATOM 0 HD12 LEU A 33 53.484 4.996 5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 33 52.585 4.732 7.203 1.00 0.00 H new ATOM 0 HD21 LEU A 33 54.824 3.243 8.685 1.00 0.00 H new ATOM 0 HD22 LEU A 33 53.115 2.747 8.643 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.386 1.604 8.146 1.00 0.00 H new ATOM 530 N TRP A 34 53.145 -0.735 6.816 1.00 0.00 N ATOM 531 CA TRP A 34 53.547 -1.794 7.744 1.00 0.00 C ATOM 532 C TRP A 34 54.607 -2.703 7.122 1.00 0.00 C ATOM 533 O TRP A 34 55.492 -3.207 7.816 1.00 0.00 O ATOM 534 CB TRP A 34 52.339 -2.626 8.182 1.00 0.00 C ATOM 535 CG TRP A 34 51.432 -1.899 9.123 1.00 0.00 C ATOM 536 CD1 TRP A 34 50.093 -1.776 8.975 1.00 0.00 C ATOM 537 CD2 TRP A 34 51.774 -1.187 10.349 1.00 0.00 C ATOM 538 NE1 TRP A 34 49.591 -1.041 10.032 1.00 0.00 N ATOM 539 CE2 TRP A 34 50.586 -0.654 10.906 1.00 0.00 C ATOM 540 CE3 TRP A 34 52.985 -0.957 11.025 1.00 0.00 C ATOM 541 CZ2 TRP A 34 50.603 0.084 12.093 1.00 0.00 C ATOM 542 CZ3 TRP A 34 53.004 -0.216 12.216 1.00 0.00 C ATOM 543 CH2 TRP A 34 51.817 0.302 12.750 1.00 0.00 C ATOM 0 H TRP A 34 52.156 -0.727 6.567 1.00 0.00 H new ATOM 0 HA TRP A 34 53.978 -1.311 8.621 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.773 -2.925 7.300 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.690 -3.541 8.660 1.00 0.00 H new ATOM 0 HD1 TRP A 34 49.511 -2.186 8.163 1.00 0.00 H new ATOM 0 HE1 TRP A 34 48.604 -0.812 10.152 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.907 -1.353 10.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 49.685 0.483 12.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 53.941 -0.044 12.725 1.00 0.00 H new ATOM 0 HH2 TRP A 34 51.840 0.869 13.669 1.00 0.00 H new ATOM 554 N ALA A 35 54.548 -2.879 5.801 1.00 0.00 N ATOM 555 CA ALA A 35 55.602 -3.603 5.095 1.00 0.00 C ATOM 556 C ALA A 35 56.946 -2.892 5.246 1.00 0.00 C ATOM 557 O ALA A 35 57.989 -3.529 5.414 1.00 0.00 O ATOM 558 CB ALA A 35 55.251 -3.721 3.612 1.00 0.00 C ATOM 0 H ALA A 35 53.793 -2.535 5.207 1.00 0.00 H new ATOM 0 HA ALA A 35 55.683 -4.598 5.532 1.00 0.00 H new ATOM 0 HB1 ALA A 35 56.042 -4.262 3.093 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.310 -4.260 3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 35 55.150 -2.725 3.182 1.00 0.00 H new ATOM 564 N ALA A 36 56.912 -1.561 5.229 1.00 0.00 N ATOM 565 CA ALA A 36 58.132 -0.787 5.421 1.00 0.00 C ATOM 566 C ALA A 36 58.760 -1.097 6.776 1.00 0.00 C ATOM 567 O ALA A 36 59.983 -1.149 6.903 1.00 0.00 O ATOM 568 CB ALA A 36 57.820 0.708 5.332 1.00 0.00 C ATOM 0 H ALA A 36 56.068 -1.006 5.087 1.00 0.00 H new ATOM 0 HA ALA A 36 58.838 -1.060 4.637 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.736 1.280 5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.402 0.935 4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.099 0.976 6.105 1.00 0.00 H new ATOM 574 N ALA A 37 57.921 -1.302 7.789 1.00 0.00 N ATOM 575 CA ALA A 37 58.415 -1.716 9.101 1.00 0.00 C ATOM 576 C ALA A 37 59.100 -3.080 9.040 1.00 0.00 C ATOM 577 O ALA A 37 60.094 -3.315 9.738 1.00 0.00 O ATOM 578 CB ALA A 37 57.254 -1.776 10.095 1.00 0.00 C ATOM 0 H ALA A 37 56.909 -1.190 7.729 1.00 0.00 H new ATOM 0 HA ALA A 37 59.150 -0.980 9.427 1.00 0.00 H new ATOM 0 HB1 ALA A 37 57.627 -2.085 11.072 1.00 0.00 H new ATOM 0 HB2 ALA A 37 56.794 -0.791 10.177 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.513 -2.495 9.746 1.00 0.00 H new ATOM 584 N TRP A 38 58.542 -3.977 8.224 1.00 0.00 N ATOM 585 CA TRP A 38 59.137 -5.299 8.022 1.00 0.00 C ATOM 586 C TRP A 38 60.570 -5.213 7.496 1.00 0.00 C ATOM 587 O TRP A 38 61.377 -6.108 7.751 1.00 0.00 O ATOM 588 CB TRP A 38 58.290 -6.116 7.046 1.00 0.00 C ATOM 589 CG TRP A 38 58.661 -7.565 7.012 1.00 0.00 C ATOM 590 CD1 TRP A 38 58.071 -8.536 7.746 1.00 0.00 C ATOM 591 CD2 TRP A 38 59.695 -8.221 6.222 1.00 0.00 C ATOM 592 NE1 TRP A 38 58.672 -9.746 7.456 1.00 0.00 N ATOM 593 CE2 TRP A 38 59.680 -9.606 6.523 1.00 0.00 C ATOM 594 CE3 TRP A 38 60.633 -7.758 5.283 1.00 0.00 C ATOM 595 CZ2 TRP A 38 60.567 -10.497 5.912 1.00 0.00 C ATOM 596 CZ3 TRP A 38 61.525 -8.649 4.668 1.00 0.00 C ATOM 597 CH2 TRP A 38 61.493 -10.015 4.981 1.00 0.00 C ATOM 0 H TRP A 38 57.685 -3.813 7.696 1.00 0.00 H new ATOM 0 HA TRP A 38 59.164 -5.789 8.995 1.00 0.00 H new ATOM 0 HB2 TRP A 38 57.239 -6.023 7.321 1.00 0.00 H new ATOM 0 HB3 TRP A 38 58.395 -5.697 6.045 1.00 0.00 H new ATOM 0 HD1 TRP A 38 57.261 -8.389 8.445 1.00 0.00 H new ATOM 0 HE1 TRP A 38 58.404 -10.634 7.880 1.00 0.00 H new ATOM 0 HE3 TRP A 38 60.667 -6.708 5.033 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 60.538 -11.549 6.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 62.241 -8.280 3.949 1.00 0.00 H new ATOM 0 HH2 TRP A 38 62.183 -10.695 4.504 1.00 0.00 H new ATOM 608 N HIS A 39 60.886 -4.144 6.767 1.00 0.00 N ATOM 609 CA HIS A 39 62.270 -3.890 6.385 1.00 0.00 C ATOM 610 C HIS A 39 63.007 -3.320 7.587 1.00 0.00 C ATOM 611 O HIS A 39 63.960 -3.916 8.088 1.00 0.00 O ATOM 612 CB HIS A 39 62.327 -2.901 5.219 1.00 0.00 C ATOM 613 CG HIS A 39 63.728 -2.554 4.797 1.00 0.00 C ATOM 614 ND1 HIS A 39 64.582 -1.818 5.601 1.00 0.00 N ATOM 615 CD2 HIS A 39 64.438 -2.837 3.655 1.00 0.00 C ATOM 616 CE1 HIS A 39 65.746 -1.682 4.941 1.00 0.00 C ATOM 617 NE2 HIS A 39 65.714 -2.284 3.749 1.00 0.00 N ATOM 0 H HIS A 39 60.214 -3.452 6.435 1.00 0.00 H new ATOM 0 HA HIS A 39 62.740 -4.821 6.066 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.793 -3.324 4.368 1.00 0.00 H new ATOM 0 HB3 HIS A 39 61.804 -1.987 5.502 1.00 0.00 H new ATOM 0 HD2 HIS A 39 64.064 -3.402 2.813 1.00 0.00 H new ATOM 0 HE1 HIS A 39 66.603 -1.150 5.328 1.00 0.00 H new ATOM 0 HE2 HIS A 39 66.462 -2.329 3.057 1.00 0.00 H new ATOM 625 N GLY A 40 62.556 -2.156 8.043 1.00 0.00 N ATOM 626 CA GLY A 40 62.942 -1.669 9.358 1.00 0.00 C ATOM 627 C GLY A 40 61.769 -0.965 10.029 1.00 0.00 C ATOM 628 O GLY A 40 61.216 -0.008 9.489 1.00 0.00 O ATOM 0 H GLY A 40 61.929 -1.539 7.526 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.277 -2.501 9.977 1.00 0.00 H new ATOM 0 HA3 GLY A 40 63.783 -0.981 9.266 1.00 0.00 H new ATOM 632 N GLN A 41 61.403 -1.439 11.214 1.00 0.00 N ATOM 633 CA GLN A 41 60.475 -0.709 12.072 1.00 0.00 C ATOM 634 C GLN A 41 60.992 0.700 12.350 1.00 0.00 C ATOM 635 O GLN A 41 62.199 0.917 12.464 1.00 0.00 O ATOM 636 CB GLN A 41 60.293 -1.455 13.395 1.00 0.00 C ATOM 637 CG GLN A 41 59.645 -2.817 13.132 1.00 0.00 C ATOM 638 CD GLN A 41 59.533 -3.618 14.427 1.00 0.00 C ATOM 639 OE1 GLN A 41 60.211 -3.322 15.411 1.00 0.00 O ATOM 640 NE2 GLN A 41 58.709 -4.629 14.485 1.00 0.00 N ATOM 0 H GLN A 41 61.733 -2.323 11.603 1.00 0.00 H new ATOM 0 HA GLN A 41 59.517 -0.636 11.558 1.00 0.00 H new ATOM 0 HB2 GLN A 41 61.258 -1.588 13.884 1.00 0.00 H new ATOM 0 HB3 GLN A 41 59.671 -0.869 14.072 1.00 0.00 H new ATOM 0 HG2 GLN A 41 58.655 -2.677 12.698 1.00 0.00 H new ATOM 0 HG3 GLN A 41 60.236 -3.373 12.404 1.00 0.00 H new ATOM 0 HE21 GLN A 41 58.146 -4.876 13.671 1.00 0.00 H new ATOM 0 HE22 GLN A 41 58.628 -5.172 15.345 1.00 0.00 H new ATOM 649 N LYS A 42 60.071 1.652 12.458 1.00 0.00 N ATOM 650 CA LYS A 42 60.445 3.045 12.679 1.00 0.00 C ATOM 651 C LYS A 42 61.312 3.179 13.937 1.00 0.00 C ATOM 652 O LYS A 42 61.106 2.431 14.894 1.00 0.00 O ATOM 653 CB LYS A 42 59.190 3.909 12.822 1.00 0.00 C ATOM 654 CG LYS A 42 58.344 3.415 14.000 1.00 0.00 C ATOM 655 CD LYS A 42 56.931 3.989 13.889 1.00 0.00 C ATOM 656 CE LYS A 42 56.958 5.482 14.224 1.00 0.00 C ATOM 657 NZ LYS A 42 55.565 6.011 14.244 1.00 0.00 N ATOM 0 H LYS A 42 59.066 1.487 12.397 1.00 0.00 H new ATOM 0 HA LYS A 42 61.021 3.386 11.819 1.00 0.00 H new ATOM 0 HB2 LYS A 42 59.471 4.950 12.977 1.00 0.00 H new ATOM 0 HB3 LYS A 42 58.606 3.871 11.903 1.00 0.00 H new ATOM 0 HG2 LYS A 42 58.306 2.326 14.003 1.00 0.00 H new ATOM 0 HG3 LYS A 42 58.799 3.721 14.942 1.00 0.00 H new ATOM 0 HD2 LYS A 42 56.544 3.839 12.881 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.260 3.465 14.569 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.432 5.640 15.193 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.553 6.021 13.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 55.582 7.026 14.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 55.128 5.873 13.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 55.011 5.504 14.964 1.00 0.00 H new ATOM 671 N PRO A 43 62.265 4.092 13.973 1.00 0.00 N ATOM 672 CA PRO A 43 63.146 4.248 15.175 1.00 0.00 C ATOM 673 C PRO A 43 62.357 4.506 16.460 1.00 0.00 C ATOM 674 O PRO A 43 62.844 4.228 17.557 1.00 0.00 O ATOM 675 CB PRO A 43 64.045 5.446 14.847 1.00 0.00 C ATOM 676 CG PRO A 43 63.992 5.596 13.366 1.00 0.00 C ATOM 677 CD PRO A 43 62.625 5.074 12.931 1.00 0.00 C ATOM 0 HA PRO A 43 63.706 3.332 15.366 1.00 0.00 H new ATOM 0 HB2 PRO A 43 63.691 6.349 15.345 1.00 0.00 H new ATOM 0 HB3 PRO A 43 65.066 5.274 15.187 1.00 0.00 H new ATOM 0 HG2 PRO A 43 64.120 6.639 13.076 1.00 0.00 H new ATOM 0 HG3 PRO A 43 64.793 5.032 12.889 1.00 0.00 H new ATOM 0 HD2 PRO A 43 61.892 5.878 12.871 1.00 0.00 H new ATOM 0 HD3 PRO A 43 62.671 4.611 11.945 1.00 0.00 H new ATOM 685 N GLY A 44 61.144 5.035 16.327 1.00 0.00 N ATOM 686 CA GLY A 44 60.324 5.348 17.493 1.00 0.00 C ATOM 687 C GLY A 44 60.128 4.118 18.373 1.00 0.00 C ATOM 688 O GLY A 44 60.024 2.997 17.877 1.00 0.00 O ATOM 0 H GLY A 44 60.710 5.255 15.431 1.00 0.00 H new ATOM 0 HA2 GLY A 44 60.797 6.141 18.072 1.00 0.00 H new ATOM 0 HA3 GLY A 44 59.354 5.725 17.169 1.00 0.00 H new ATOM 692 N THR A 45 60.080 4.338 19.683 1.00 0.00 N ATOM 693 CA THR A 45 59.905 3.238 20.630 1.00 0.00 C ATOM 694 C THR A 45 58.627 2.438 20.360 1.00 0.00 C ATOM 695 O THR A 45 58.544 1.264 20.723 1.00 0.00 O ATOM 696 CB THR A 45 59.866 3.784 22.059 1.00 0.00 C ATOM 697 OG1 THR A 45 58.751 4.652 22.201 1.00 0.00 O ATOM 698 CG2 THR A 45 61.156 4.554 22.355 1.00 0.00 C ATOM 0 H THR A 45 60.159 5.260 20.112 1.00 0.00 H new ATOM 0 HA THR A 45 60.753 2.565 20.504 1.00 0.00 H new ATOM 0 HB THR A 45 59.775 2.955 22.760 1.00 0.00 H new ATOM 0 HG1 THR A 45 58.723 5.002 23.116 1.00 0.00 H new ATOM 0 HG21 THR A 45 61.123 4.941 23.374 1.00 0.00 H new ATOM 0 HG22 THR A 45 62.011 3.886 22.248 1.00 0.00 H new ATOM 0 HG23 THR A 45 61.253 5.384 21.655 1.00 0.00 H new ATOM 706 N HIS A 46 57.632 3.062 19.729 1.00 0.00 N ATOM 707 CA HIS A 46 56.380 2.378 19.429 1.00 0.00 C ATOM 708 C HIS A 46 56.353 1.926 17.973 1.00 0.00 C ATOM 709 O HIS A 46 55.619 0.997 17.676 1.00 0.00 O ATOM 710 CB HIS A 46 55.198 3.311 19.697 1.00 0.00 C ATOM 711 CG HIS A 46 53.860 2.645 19.527 1.00 0.00 C ATOM 712 ND1 HIS A 46 53.433 1.621 20.358 1.00 0.00 N ATOM 713 CD2 HIS A 46 52.842 2.846 18.627 1.00 0.00 C ATOM 714 CE1 HIS A 46 52.209 1.247 19.945 1.00 0.00 C ATOM 715 NE2 HIS A 46 51.800 1.961 18.893 1.00 0.00 N ATOM 716 OXT HIS A 46 57.065 2.514 17.176 1.00 0.00 O ATOM 0 H HIS A 46 57.670 4.033 19.419 1.00 0.00 H new ATOM 0 HA HIS A 46 56.303 1.501 20.072 1.00 0.00 H new ATOM 0 HB2 HIS A 46 55.275 3.701 20.712 1.00 0.00 H new ATOM 0 HB3 HIS A 46 55.259 4.165 19.022 1.00 0.00 H new ATOM 0 HD2 HIS A 46 52.849 3.579 17.834 1.00 0.00 H new ATOM 0 HE1 HIS A 46 51.627 0.464 20.408 1.00 0.00 H new ATOM 0 HE2 HIS A 46 50.915 1.876 18.392 1.00 0.00 H new TER 724 HIS A 46