USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot 32:sc= 0.211 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00927 USER MOD Single : A 11 SER OG : rot 180:sc= 0.125 USER MOD Single : A 12 ASN : amide:sc= -1.52 K(o=-1.5,f=-0.41) USER MOD Single : A 14 ASN : amide:sc= -0.0575 X(o=-0.057,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.731 USER MOD Single : A 28 THR OG1 : rot 102:sc= 1.2 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -78:sc= 0.0658! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.77 X(o=-1.8,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.973 -4.158 2.097 1.00 0.00 N ATOM 17 CA THR A 2 -4.091 -3.496 1.092 1.00 0.00 C ATOM 18 C THR A 2 -2.812 -4.315 0.883 1.00 0.00 C ATOM 19 O THR A 2 -2.373 -5.030 1.761 1.00 0.00 O ATOM 20 CB THR A 2 -3.759 -2.131 1.697 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.962 -1.407 1.914 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.857 -1.351 0.739 1.00 0.00 C ATOM 0 HA THR A 2 -4.572 -3.407 0.118 1.00 0.00 H new ATOM 0 HB THR A 2 -3.241 -2.270 2.646 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.686 -2.032 2.129 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.621 -0.379 1.172 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.935 -1.908 0.573 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.371 -1.210 -0.212 1.00 0.00 H new ATOM 30 N CYS A 3 -2.214 -4.214 -0.273 1.00 0.00 N ATOM 31 CA CYS A 3 -0.964 -4.985 -0.536 1.00 0.00 C ATOM 32 C CYS A 3 -0.114 -4.275 -1.591 1.00 0.00 C ATOM 33 O CYS A 3 -0.617 -3.534 -2.412 1.00 0.00 O ATOM 34 CB CYS A 3 -1.439 -6.341 -1.060 1.00 0.00 C ATOM 35 SG CYS A 3 -2.038 -7.345 0.321 1.00 0.00 S ATOM 0 H CYS A 3 -2.536 -3.632 -1.046 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.346 -5.083 0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.233 -6.202 -1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.622 -6.853 -1.568 1.00 0.00 H new ATOM 40 N CYS A 4 1.172 -4.499 -1.579 1.00 0.00 N ATOM 41 CA CYS A 4 2.054 -3.841 -2.585 1.00 0.00 C ATOM 42 C CYS A 4 2.960 -4.883 -3.248 1.00 0.00 C ATOM 43 O CYS A 4 3.005 -6.023 -2.828 1.00 0.00 O ATOM 44 CB CYS A 4 2.882 -2.830 -1.791 1.00 0.00 C ATOM 45 SG CYS A 4 2.333 -1.152 -2.196 1.00 0.00 S ATOM 0 H CYS A 4 1.650 -5.109 -0.916 1.00 0.00 H new ATOM 0 HA CYS A 4 1.487 -3.359 -3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.772 -3.013 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.940 -2.945 -2.026 1.00 0.00 H new ATOM 50 N PRO A 5 3.650 -4.454 -4.269 1.00 0.00 N ATOM 51 CA PRO A 5 4.563 -5.363 -5.008 1.00 0.00 C ATOM 52 C PRO A 5 5.817 -5.658 -4.183 1.00 0.00 C ATOM 53 O PRO A 5 5.834 -6.544 -3.352 1.00 0.00 O ATOM 54 CB PRO A 5 4.919 -4.569 -6.261 1.00 0.00 C ATOM 55 CG PRO A 5 4.728 -3.135 -5.881 1.00 0.00 C ATOM 56 CD PRO A 5 3.649 -3.097 -4.829 1.00 0.00 C ATOM 0 HA PRO A 5 4.112 -6.330 -5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.946 -4.761 -6.571 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.277 -4.844 -7.098 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.656 -2.711 -5.497 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.441 -2.541 -6.749 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.863 -2.350 -4.065 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.680 -2.844 -5.260 1.00 0.00 H new ATOM 64 N SER A 6 6.867 -4.922 -4.415 1.00 0.00 N ATOM 65 CA SER A 6 8.127 -5.159 -3.654 1.00 0.00 C ATOM 66 C SER A 6 8.008 -4.597 -2.236 1.00 0.00 C ATOM 67 O SER A 6 7.207 -3.723 -1.967 1.00 0.00 O ATOM 68 CB SER A 6 9.208 -4.412 -4.434 1.00 0.00 C ATOM 69 OG SER A 6 10.393 -4.351 -3.652 1.00 0.00 O ATOM 0 H SER A 6 6.908 -4.166 -5.099 1.00 0.00 H new ATOM 0 HA SER A 6 8.352 -6.221 -3.556 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.407 -4.919 -5.378 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.867 -3.406 -4.678 1.00 0.00 H new ATOM 0 HG SER A 6 11.089 -3.874 -4.150 1.00 0.00 H new ATOM 75 N ILE A 7 8.804 -5.091 -1.326 1.00 0.00 N ATOM 76 CA ILE A 7 8.742 -4.583 0.074 1.00 0.00 C ATOM 77 C ILE A 7 9.009 -3.075 0.093 1.00 0.00 C ATOM 78 O ILE A 7 8.265 -2.310 0.675 1.00 0.00 O ATOM 79 CB ILE A 7 9.846 -5.334 0.817 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.656 -6.840 0.623 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.776 -5.001 2.308 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.855 -7.415 -0.134 1.00 0.00 C ATOM 0 H ILE A 7 9.494 -5.824 -1.492 1.00 0.00 H new ATOM 0 HA ILE A 7 7.766 -4.741 0.532 1.00 0.00 H new ATOM 0 HB ILE A 7 10.817 -5.035 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.554 -7.332 1.591 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.737 -7.033 0.069 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.564 -5.537 2.838 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.909 -3.928 2.448 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.805 -5.300 2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.718 -8.488 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.936 -6.932 -1.108 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.766 -7.236 0.437 1.00 0.00 H new ATOM 94 N VAL A 8 10.063 -2.643 -0.544 1.00 0.00 N ATOM 95 CA VAL A 8 10.373 -1.185 -0.567 1.00 0.00 C ATOM 96 C VAL A 8 9.099 -0.386 -0.850 1.00 0.00 C ATOM 97 O VAL A 8 8.793 0.575 -0.173 1.00 0.00 O ATOM 98 CB VAL A 8 11.379 -1.012 -1.705 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.684 0.475 -1.895 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.671 -1.758 -1.362 1.00 0.00 C ATOM 0 H VAL A 8 10.722 -3.236 -1.049 1.00 0.00 H new ATOM 0 HA VAL A 8 10.771 -0.829 0.383 1.00 0.00 H new ATOM 0 HB VAL A 8 10.959 -1.417 -2.626 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.401 0.599 -2.706 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.764 1.007 -2.140 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.104 0.881 -0.975 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.389 -1.635 -2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 8 13.091 -1.353 -0.441 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.454 -2.818 -1.227 1.00 0.00 H new ATOM 110 N ALA A 9 8.351 -0.779 -1.845 1.00 0.00 N ATOM 111 CA ALA A 9 7.095 -0.045 -2.167 1.00 0.00 C ATOM 112 C ALA A 9 6.213 0.051 -0.920 1.00 0.00 C ATOM 113 O ALA A 9 5.672 1.093 -0.607 1.00 0.00 O ATOM 114 CB ALA A 9 6.408 -0.885 -3.243 1.00 0.00 C ATOM 0 H ALA A 9 8.555 -1.576 -2.448 1.00 0.00 H new ATOM 0 HA ALA A 9 7.285 0.973 -2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.472 -0.408 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.060 -0.966 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.202 -1.881 -2.851 1.00 0.00 H new ATOM 120 N ARG A 10 6.068 -1.031 -0.206 1.00 0.00 N ATOM 121 CA ARG A 10 5.224 -1.011 1.021 1.00 0.00 C ATOM 122 C ARG A 10 5.821 -0.058 2.060 1.00 0.00 C ATOM 123 O ARG A 10 5.135 0.773 2.622 1.00 0.00 O ATOM 124 CB ARG A 10 5.247 -2.451 1.537 1.00 0.00 C ATOM 125 CG ARG A 10 4.259 -2.600 2.695 1.00 0.00 C ATOM 126 CD ARG A 10 4.750 -3.692 3.647 1.00 0.00 C ATOM 127 NE ARG A 10 4.110 -4.944 3.160 1.00 0.00 N ATOM 128 CZ ARG A 10 2.837 -5.148 3.363 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.428 -5.618 4.509 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.974 -4.882 2.421 1.00 0.00 N ATOM 0 H ARG A 10 6.499 -1.930 -0.420 1.00 0.00 H new ATOM 0 HA ARG A 10 4.210 -0.664 0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.986 -3.140 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.252 -2.713 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.162 -1.654 3.228 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.270 -2.853 2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.837 -3.772 3.629 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.463 -3.477 4.676 1.00 0.00 H new ATOM 0 HE ARG A 10 4.666 -5.643 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.103 -5.826 5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.433 -5.778 4.669 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.294 -4.514 1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.979 -5.042 2.581 1.00 0.00 H new ATOM 144 N SER A 11 7.095 -0.170 2.321 1.00 0.00 N ATOM 145 CA SER A 11 7.732 0.732 3.323 1.00 0.00 C ATOM 146 C SER A 11 7.373 2.190 3.023 1.00 0.00 C ATOM 147 O SER A 11 6.788 2.875 3.838 1.00 0.00 O ATOM 148 CB SER A 11 9.234 0.502 3.166 1.00 0.00 C ATOM 149 OG SER A 11 9.467 -0.858 2.826 1.00 0.00 O ATOM 0 H SER A 11 7.722 -0.846 1.884 1.00 0.00 H new ATOM 0 HA SER A 11 7.395 0.526 4.339 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.635 1.156 2.392 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.751 0.751 4.093 1.00 0.00 H new ATOM 0 HG SER A 11 10.430 -1.009 2.723 1.00 0.00 H new ATOM 155 N ASN A 12 7.715 2.668 1.858 1.00 0.00 N ATOM 156 CA ASN A 12 7.387 4.081 1.510 1.00 0.00 C ATOM 157 C ASN A 12 5.886 4.326 1.675 1.00 0.00 C ATOM 158 O ASN A 12 5.465 5.358 2.158 1.00 0.00 O ATOM 159 CB ASN A 12 7.797 4.236 0.045 1.00 0.00 C ATOM 160 CG ASN A 12 9.277 3.887 -0.112 1.00 0.00 C ATOM 161 OD1 ASN A 12 10.122 4.463 0.545 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.630 2.962 -0.962 1.00 0.00 N ATOM 0 H ASN A 12 8.206 2.144 1.134 1.00 0.00 H new ATOM 0 HA ASN A 12 7.901 4.796 2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.190 3.584 -0.584 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.617 5.258 -0.288 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.615 2.722 -1.075 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.921 2.479 -1.513 1.00 0.00 H new ATOM 169 N PHE A 13 5.076 3.383 1.278 1.00 0.00 N ATOM 170 CA PHE A 13 3.601 3.556 1.412 1.00 0.00 C ATOM 171 C PHE A 13 3.234 3.830 2.873 1.00 0.00 C ATOM 172 O PHE A 13 2.438 4.701 3.171 1.00 0.00 O ATOM 173 CB PHE A 13 3.003 2.227 0.948 1.00 0.00 C ATOM 174 CG PHE A 13 1.504 2.262 1.113 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.745 3.209 0.415 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.872 1.346 1.962 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.647 3.241 0.566 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.520 1.378 2.113 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.279 2.324 1.415 1.00 0.00 C ATOM 0 H PHE A 13 5.372 2.498 0.866 1.00 0.00 H new ATOM 0 HA PHE A 13 3.227 4.396 0.827 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.260 2.046 -0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.424 1.405 1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.233 3.915 -0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.457 0.615 2.500 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.232 3.972 0.028 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.008 0.672 2.769 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.352 2.347 1.531 1.00 0.00 H new ATOM 189 N ASN A 14 3.815 3.103 3.787 1.00 0.00 N ATOM 190 CA ASN A 14 3.504 3.332 5.225 1.00 0.00 C ATOM 191 C ASN A 14 3.835 4.778 5.588 1.00 0.00 C ATOM 192 O ASN A 14 3.093 5.446 6.280 1.00 0.00 O ATOM 193 CB ASN A 14 4.410 2.363 5.987 1.00 0.00 C ATOM 194 CG ASN A 14 3.634 1.085 6.314 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.671 0.609 7.432 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.929 0.504 5.381 1.00 0.00 N ATOM 0 H ASN A 14 4.490 2.362 3.600 1.00 0.00 H new ATOM 0 HA ASN A 14 2.453 3.167 5.462 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.289 2.124 5.388 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.767 2.829 6.905 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.410 -0.349 5.590 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.897 0.903 4.443 1.00 0.00 H new ATOM 203 N VAL A 15 4.944 5.266 5.107 1.00 0.00 N ATOM 204 CA VAL A 15 5.334 6.672 5.398 1.00 0.00 C ATOM 205 C VAL A 15 4.276 7.620 4.823 1.00 0.00 C ATOM 206 O VAL A 15 3.772 8.494 5.500 1.00 0.00 O ATOM 207 CB VAL A 15 6.703 6.831 4.708 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.633 7.832 3.548 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.731 7.318 5.732 1.00 0.00 C ATOM 0 H VAL A 15 5.600 4.748 4.522 1.00 0.00 H new ATOM 0 HA VAL A 15 5.401 6.905 6.461 1.00 0.00 H new ATOM 0 HB VAL A 15 6.996 5.861 4.305 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.615 7.920 3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.912 7.482 2.809 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.322 8.806 3.926 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.701 7.432 5.248 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.413 8.278 6.138 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.812 6.591 6.540 1.00 0.00 H new ATOM 219 N CYS A 16 3.936 7.444 3.575 1.00 0.00 N ATOM 220 CA CYS A 16 2.909 8.326 2.948 1.00 0.00 C ATOM 221 C CYS A 16 1.683 8.434 3.857 1.00 0.00 C ATOM 222 O CYS A 16 0.946 9.399 3.810 1.00 0.00 O ATOM 223 CB CYS A 16 2.535 7.637 1.634 1.00 0.00 C ATOM 224 SG CYS A 16 1.608 8.794 0.599 1.00 0.00 S ATOM 0 H CYS A 16 4.325 6.728 2.962 1.00 0.00 H new ATOM 0 HA CYS A 16 3.281 9.338 2.786 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.434 7.306 1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.936 6.748 1.833 1.00 0.00 H new ATOM 229 N ARG A 17 1.460 7.447 4.681 1.00 0.00 N ATOM 230 CA ARG A 17 0.281 7.485 5.598 1.00 0.00 C ATOM 231 C ARG A 17 0.686 8.130 6.930 1.00 0.00 C ATOM 232 O ARG A 17 -0.042 8.088 7.902 1.00 0.00 O ATOM 233 CB ARG A 17 -0.128 6.020 5.814 1.00 0.00 C ATOM 234 CG ARG A 17 0.145 5.193 4.550 1.00 0.00 C ATOM 235 CD ARG A 17 -1.064 4.308 4.237 1.00 0.00 C ATOM 236 NE ARG A 17 -2.016 5.205 3.537 1.00 0.00 N ATOM 237 CZ ARG A 17 -2.938 5.826 4.216 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.808 5.146 4.911 1.00 0.00 N ATOM 239 NH2 ARG A 17 -2.983 7.127 4.206 1.00 0.00 N ATOM 0 H ARG A 17 2.043 6.614 4.760 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.542 8.069 5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.425 5.602 6.655 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.186 5.966 6.070 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.350 5.855 3.709 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.032 4.575 4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.783 3.462 3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.502 3.899 5.148 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.949 5.335 2.528 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.767 4.127 4.923 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.529 5.633 5.442 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.298 7.657 3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.704 7.616 4.737 1.00 0.00 H new ATOM 253 N LEU A 18 1.855 8.711 6.977 1.00 0.00 N ATOM 254 CA LEU A 18 2.339 9.351 8.235 1.00 0.00 C ATOM 255 C LEU A 18 1.810 10.790 8.402 1.00 0.00 C ATOM 256 O LEU A 18 1.533 11.208 9.508 1.00 0.00 O ATOM 257 CB LEU A 18 3.861 9.356 8.094 1.00 0.00 C ATOM 258 CG LEU A 18 4.492 10.034 9.311 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.610 9.149 9.866 1.00 0.00 C ATOM 260 CD2 LEU A 18 5.073 11.387 8.893 1.00 0.00 C ATOM 0 H LEU A 18 2.501 8.770 6.190 1.00 0.00 H new ATOM 0 HA LEU A 18 1.990 8.811 9.115 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.230 8.334 8.003 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.149 9.881 7.183 1.00 0.00 H new ATOM 0 HG LEU A 18 3.733 10.184 10.079 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.060 9.632 10.733 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.198 8.184 10.161 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.370 8.999 9.099 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.523 11.873 9.759 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.832 11.236 8.126 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.277 12.018 8.496 1.00 0.00 H new ATOM 272 N PRO A 19 1.706 11.521 7.313 1.00 0.00 N ATOM 273 CA PRO A 19 1.229 12.926 7.400 1.00 0.00 C ATOM 274 C PRO A 19 -0.274 12.988 7.694 1.00 0.00 C ATOM 275 O PRO A 19 -0.731 13.837 8.434 1.00 0.00 O ATOM 276 CB PRO A 19 1.552 13.504 6.025 1.00 0.00 C ATOM 277 CG PRO A 19 1.601 12.326 5.106 1.00 0.00 C ATOM 278 CD PRO A 19 2.005 11.130 5.929 1.00 0.00 C ATOM 0 HA PRO A 19 1.702 13.481 8.210 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.791 14.218 5.710 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.504 14.035 6.035 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.629 12.161 4.641 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.315 12.497 4.301 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.446 10.240 5.638 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.062 10.898 5.801 1.00 0.00 H new ATOM 286 N GLY A 20 -1.049 12.100 7.135 1.00 0.00 N ATOM 287 CA GLY A 20 -2.516 12.128 7.408 1.00 0.00 C ATOM 288 C GLY A 20 -3.305 11.942 6.109 1.00 0.00 C ATOM 289 O GLY A 20 -4.520 11.948 6.108 1.00 0.00 O ATOM 0 H GLY A 20 -0.735 11.361 6.506 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.776 11.340 8.115 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.788 13.076 7.873 1.00 0.00 H new ATOM 293 N THR A 21 -2.633 11.768 5.003 1.00 0.00 N ATOM 294 CA THR A 21 -3.363 11.577 3.716 1.00 0.00 C ATOM 295 C THR A 21 -4.127 10.250 3.754 1.00 0.00 C ATOM 296 O THR A 21 -3.783 9.366 4.509 1.00 0.00 O ATOM 297 CB THR A 21 -2.272 11.540 2.645 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.070 12.081 3.175 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.712 12.364 1.434 1.00 0.00 C ATOM 0 H THR A 21 -1.615 11.750 4.934 1.00 0.00 H new ATOM 0 HA THR A 21 -4.091 12.365 3.523 1.00 0.00 H new ATOM 0 HB THR A 21 -2.102 10.508 2.337 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.370 12.056 2.490 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.933 12.336 0.672 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.633 11.948 1.026 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.884 13.396 1.739 1.00 0.00 H new ATOM 307 N PRO A 22 -5.147 10.157 2.943 1.00 0.00 N ATOM 308 CA PRO A 22 -5.965 8.922 2.892 1.00 0.00 C ATOM 309 C PRO A 22 -5.219 7.808 2.149 1.00 0.00 C ATOM 310 O PRO A 22 -4.434 8.062 1.256 1.00 0.00 O ATOM 311 CB PRO A 22 -7.210 9.348 2.122 1.00 0.00 C ATOM 312 CG PRO A 22 -6.776 10.514 1.290 1.00 0.00 C ATOM 313 CD PRO A 22 -5.630 11.180 2.009 1.00 0.00 C ATOM 0 HA PRO A 22 -6.195 8.523 3.880 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.584 8.536 1.498 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.017 9.626 2.800 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.467 10.184 0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.600 11.214 1.150 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.848 11.486 1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.957 12.077 2.535 1.00 0.00 H new ATOM 321 N GLU A 23 -5.461 6.577 2.511 1.00 0.00 N ATOM 322 CA GLU A 23 -4.772 5.444 1.829 1.00 0.00 C ATOM 323 C GLU A 23 -5.001 5.521 0.317 1.00 0.00 C ATOM 324 O GLU A 23 -4.217 5.022 -0.467 1.00 0.00 O ATOM 325 CB GLU A 23 -5.422 4.184 2.404 1.00 0.00 C ATOM 326 CG GLU A 23 -6.926 4.207 2.122 1.00 0.00 C ATOM 327 CD GLU A 23 -7.683 3.685 3.344 1.00 0.00 C ATOM 328 OE1 GLU A 23 -8.506 4.419 3.865 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.426 2.559 3.738 1.00 0.00 O ATOM 0 H GLU A 23 -6.108 6.307 3.252 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.694 5.458 1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.972 3.296 1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.244 4.129 3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.247 5.222 1.888 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.153 3.592 1.251 1.00 0.00 H new ATOM 336 N ALA A 24 -6.073 6.140 -0.097 1.00 0.00 N ATOM 337 CA ALA A 24 -6.359 6.248 -1.557 1.00 0.00 C ATOM 338 C ALA A 24 -5.306 7.121 -2.245 1.00 0.00 C ATOM 339 O ALA A 24 -4.813 6.792 -3.306 1.00 0.00 O ATOM 340 CB ALA A 24 -7.737 6.906 -1.642 1.00 0.00 C ATOM 0 H ALA A 24 -6.764 6.576 0.513 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.336 5.277 -2.053 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.021 7.021 -2.688 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.471 6.281 -1.133 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.702 7.886 -1.165 1.00 0.00 H new ATOM 346 N LEU A 25 -4.960 8.232 -1.653 1.00 0.00 N ATOM 347 CA LEU A 25 -3.943 9.123 -2.280 1.00 0.00 C ATOM 348 C LEU A 25 -2.562 8.459 -2.256 1.00 0.00 C ATOM 349 O LEU A 25 -1.761 8.643 -3.152 1.00 0.00 O ATOM 350 CB LEU A 25 -3.943 10.389 -1.423 1.00 0.00 C ATOM 351 CG LEU A 25 -3.982 11.620 -2.329 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.027 12.886 -1.470 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.729 11.647 -3.208 1.00 0.00 C ATOM 0 H LEU A 25 -5.337 8.560 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.172 9.336 -3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.805 10.389 -0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.053 10.415 -0.795 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.869 11.577 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.055 13.763 -2.116 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.918 12.869 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.140 12.929 -0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.757 12.524 -3.854 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.842 11.689 -2.576 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.695 10.746 -3.821 1.00 0.00 H new ATOM 365 N CYS A 26 -2.271 7.693 -1.239 1.00 0.00 N ATOM 366 CA CYS A 26 -0.934 7.033 -1.171 1.00 0.00 C ATOM 367 C CYS A 26 -0.959 5.688 -1.906 1.00 0.00 C ATOM 368 O CYS A 26 0.023 5.274 -2.489 1.00 0.00 O ATOM 369 CB CYS A 26 -0.663 6.831 0.319 1.00 0.00 C ATOM 370 SG CYS A 26 -0.318 8.435 1.082 1.00 0.00 S ATOM 0 H CYS A 26 -2.896 7.496 -0.457 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.158 7.632 -1.647 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.524 6.364 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.183 6.158 0.459 1.00 0.00 H new ATOM 375 N ALA A 27 -2.070 5.006 -1.890 1.00 0.00 N ATOM 376 CA ALA A 27 -2.144 3.695 -2.596 1.00 0.00 C ATOM 377 C ALA A 27 -1.894 3.891 -4.094 1.00 0.00 C ATOM 378 O ALA A 27 -1.373 3.024 -4.766 1.00 0.00 O ATOM 379 CB ALA A 27 -3.565 3.187 -2.349 1.00 0.00 C ATOM 0 H ALA A 27 -2.927 5.298 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.395 2.989 -2.237 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.697 2.223 -2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.730 3.075 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.282 3.901 -2.754 1.00 0.00 H new ATOM 385 N THR A 28 -2.257 5.028 -4.620 1.00 0.00 N ATOM 386 CA THR A 28 -2.035 5.283 -6.073 1.00 0.00 C ATOM 387 C THR A 28 -0.681 5.965 -6.288 1.00 0.00 C ATOM 388 O THR A 28 -0.061 5.824 -7.324 1.00 0.00 O ATOM 389 CB THR A 28 -3.177 6.212 -6.492 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.306 5.975 -5.661 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.551 5.942 -7.950 1.00 0.00 C ATOM 0 H THR A 28 -2.698 5.792 -4.108 1.00 0.00 H new ATOM 0 HA THR A 28 -2.024 4.363 -6.657 1.00 0.00 H new ATOM 0 HB THR A 28 -2.858 7.249 -6.388 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.368 6.681 -4.984 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.364 6.605 -8.246 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.685 6.123 -8.587 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.870 4.905 -8.058 1.00 0.00 H new ATOM 399 N TYR A 29 -0.216 6.703 -5.316 1.00 0.00 N ATOM 400 CA TYR A 29 1.099 7.394 -5.464 1.00 0.00 C ATOM 401 C TYR A 29 2.238 6.372 -5.477 1.00 0.00 C ATOM 402 O TYR A 29 3.273 6.592 -6.075 1.00 0.00 O ATOM 403 CB TYR A 29 1.209 8.303 -4.240 1.00 0.00 C ATOM 404 CG TYR A 29 1.789 9.635 -4.652 1.00 0.00 C ATOM 405 CD1 TYR A 29 1.096 10.818 -4.372 1.00 0.00 C ATOM 406 CD2 TYR A 29 3.022 9.685 -5.314 1.00 0.00 C ATOM 407 CE1 TYR A 29 1.635 12.052 -4.755 1.00 0.00 C ATOM 408 CE2 TYR A 29 3.561 10.920 -5.697 1.00 0.00 C ATOM 409 CZ TYR A 29 2.867 12.103 -5.417 1.00 0.00 C ATOM 410 OH TYR A 29 3.398 13.319 -5.796 1.00 0.00 O ATOM 0 H TYR A 29 -0.689 6.858 -4.426 1.00 0.00 H new ATOM 0 HA TYR A 29 1.167 7.955 -6.396 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.226 8.446 -3.790 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.841 7.837 -3.484 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.146 10.779 -3.861 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.557 8.772 -5.529 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.100 12.965 -4.540 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.512 10.959 -6.208 1.00 0.00 H new ATOM 0 HH TYR A 29 4.258 13.175 -6.243 1.00 0.00 H new ATOM 420 N THR A 30 2.059 5.258 -4.823 1.00 0.00 N ATOM 421 CA THR A 30 3.135 4.225 -4.801 1.00 0.00 C ATOM 422 C THR A 30 2.803 3.099 -5.783 1.00 0.00 C ATOM 423 O THR A 30 3.681 2.476 -6.349 1.00 0.00 O ATOM 424 CB THR A 30 3.152 3.701 -3.364 1.00 0.00 C ATOM 425 OG1 THR A 30 1.861 3.857 -2.791 1.00 0.00 O ATOM 426 CG2 THR A 30 4.175 4.487 -2.544 1.00 0.00 C ATOM 0 H THR A 30 1.215 5.017 -4.303 1.00 0.00 H new ATOM 0 HA THR A 30 4.104 4.628 -5.097 1.00 0.00 H new ATOM 0 HB THR A 30 3.425 2.646 -3.364 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.731 4.792 -2.526 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.186 4.113 -1.520 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.165 4.367 -2.985 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.905 5.543 -2.541 1.00 0.00 H new ATOM 434 N GLY A 31 1.543 2.834 -5.994 1.00 0.00 N ATOM 435 CA GLY A 31 1.157 1.751 -6.943 1.00 0.00 C ATOM 436 C GLY A 31 0.600 0.557 -6.164 1.00 0.00 C ATOM 437 O GLY A 31 0.538 -0.547 -6.666 1.00 0.00 O ATOM 0 H GLY A 31 0.764 3.320 -5.550 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.410 2.119 -7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.022 1.443 -7.530 1.00 0.00 H new ATOM 441 N CYS A 32 0.191 0.770 -4.943 1.00 0.00 N ATOM 442 CA CYS A 32 -0.362 -0.357 -4.139 1.00 0.00 C ATOM 443 C CYS A 32 -1.789 -0.676 -4.596 1.00 0.00 C ATOM 444 O CYS A 32 -2.300 -0.079 -5.524 1.00 0.00 O ATOM 445 CB CYS A 32 -0.356 0.145 -2.695 1.00 0.00 C ATOM 446 SG CYS A 32 0.395 -1.106 -1.623 1.00 0.00 S ATOM 0 H CYS A 32 0.216 1.673 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 32 0.219 -1.272 -4.251 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.201 1.080 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.374 0.356 -2.368 1.00 0.00 H new ATOM 451 N ILE A 33 -2.437 -1.612 -3.956 1.00 0.00 N ATOM 452 CA ILE A 33 -3.828 -1.961 -4.363 1.00 0.00 C ATOM 453 C ILE A 33 -4.661 -2.357 -3.140 1.00 0.00 C ATOM 454 O ILE A 33 -4.133 -2.717 -2.107 1.00 0.00 O ATOM 455 CB ILE A 33 -3.676 -3.147 -5.315 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.845 -4.242 -4.640 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.969 -2.686 -6.591 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.751 -5.420 -4.273 1.00 0.00 C ATOM 0 H ILE A 33 -2.065 -2.148 -3.172 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.340 -1.122 -4.833 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.661 -3.541 -5.565 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.051 -4.575 -5.309 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.363 -3.848 -3.745 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.859 -3.530 -7.272 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.559 -1.906 -7.072 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.984 -2.293 -6.339 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.159 -6.199 -3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.529 -5.081 -3.588 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.212 -5.820 -5.176 1.00 0.00 H new ATOM 470 N ILE A 34 -5.959 -2.292 -3.252 1.00 0.00 N ATOM 471 CA ILE A 34 -6.829 -2.665 -2.101 1.00 0.00 C ATOM 472 C ILE A 34 -7.838 -3.734 -2.530 1.00 0.00 C ATOM 473 O ILE A 34 -8.621 -3.534 -3.437 1.00 0.00 O ATOM 474 CB ILE A 34 -7.548 -1.374 -1.716 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.513 -0.292 -1.392 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.426 -1.622 -0.489 1.00 0.00 C ATOM 477 CD1 ILE A 34 -7.181 1.084 -1.440 1.00 0.00 C ATOM 0 H ILE A 34 -6.456 -1.996 -4.092 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.261 -3.079 -1.268 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.172 -1.045 -2.547 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.086 -0.466 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.691 -0.334 -2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.938 -0.700 -0.216 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.163 -2.392 -0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.804 -1.952 0.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.445 1.854 -1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.587 1.257 -2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.988 1.123 -0.708 1.00 0.00 H new ATOM 489 N ILE A 35 -7.824 -4.871 -1.886 1.00 0.00 N ATOM 490 CA ILE A 35 -8.781 -5.951 -2.261 1.00 0.00 C ATOM 491 C ILE A 35 -10.043 -5.869 -1.396 1.00 0.00 C ATOM 492 O ILE A 35 -10.053 -5.217 -0.371 1.00 0.00 O ATOM 493 CB ILE A 35 -8.033 -7.256 -1.990 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.898 -7.458 -0.479 1.00 0.00 C ATOM 495 CG2 ILE A 35 -6.641 -7.189 -2.621 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.053 -8.703 -0.205 1.00 0.00 C ATOM 0 H ILE A 35 -7.192 -5.098 -1.118 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.103 -5.872 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.587 -8.089 -2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.434 -6.583 -0.024 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.884 -7.567 -0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.108 -8.120 -2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.736 -7.042 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.085 -6.357 -2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.956 -8.848 0.871 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.536 -9.575 -0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.064 -8.575 -0.644 1.00 0.00 H new ATOM 508 N PRO A 36 -11.070 -6.538 -1.846 1.00 0.00 N ATOM 509 CA PRO A 36 -12.359 -6.548 -1.113 1.00 0.00 C ATOM 510 C PRO A 36 -12.256 -7.415 0.146 1.00 0.00 C ATOM 511 O PRO A 36 -12.778 -7.077 1.190 1.00 0.00 O ATOM 512 CB PRO A 36 -13.335 -7.161 -2.115 1.00 0.00 C ATOM 513 CG PRO A 36 -12.484 -7.988 -3.026 1.00 0.00 C ATOM 514 CD PRO A 36 -11.124 -7.341 -3.073 1.00 0.00 C ATOM 0 HA PRO A 36 -12.665 -5.558 -0.774 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.085 -7.772 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.871 -6.389 -2.668 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.411 -9.012 -2.660 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.922 -8.037 -4.023 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.328 -8.086 -3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.008 -6.720 -3.962 1.00 0.00 H new ATOM 553 N CYS A 40 -4.535 -11.641 1.372 1.00 0.00 N ATOM 554 CA CYS A 40 -3.812 -11.358 0.098 1.00 0.00 C ATOM 555 C CYS A 40 -3.106 -12.620 -0.404 1.00 0.00 C ATOM 556 O CYS A 40 -2.648 -13.432 0.376 1.00 0.00 O ATOM 557 CB CYS A 40 -2.797 -10.271 0.452 1.00 0.00 C ATOM 558 SG CYS A 40 -3.105 -8.810 -0.571 1.00 0.00 S ATOM 0 HA CYS A 40 -4.485 -11.040 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.876 -10.013 1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.783 -10.637 0.289 1.00 0.00 H new ATOM 563 N PRO A 41 -3.050 -12.739 -1.703 1.00 0.00 N ATOM 564 CA PRO A 41 -2.401 -13.913 -2.340 1.00 0.00 C ATOM 565 C PRO A 41 -0.877 -13.834 -2.205 1.00 0.00 C ATOM 566 O PRO A 41 -0.348 -13.046 -1.448 1.00 0.00 O ATOM 567 CB PRO A 41 -2.816 -13.796 -3.804 1.00 0.00 C ATOM 568 CG PRO A 41 -3.106 -12.343 -4.012 1.00 0.00 C ATOM 569 CD PRO A 41 -3.582 -11.796 -2.691 1.00 0.00 C ATOM 0 HA PRO A 41 -2.695 -14.859 -1.885 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.022 -14.138 -4.467 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.693 -14.407 -4.015 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.213 -11.816 -4.349 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.866 -12.208 -4.782 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.209 -10.786 -2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.670 -11.746 -2.649 1.00 0.00 H new ATOM 577 N GLY A 42 -0.171 -14.647 -2.943 1.00 0.00 N ATOM 578 CA GLY A 42 1.317 -14.623 -2.870 1.00 0.00 C ATOM 579 C GLY A 42 1.872 -13.944 -4.124 1.00 0.00 C ATOM 580 O GLY A 42 3.058 -13.713 -4.245 1.00 0.00 O ATOM 0 H GLY A 42 -0.562 -15.328 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.641 -14.086 -1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.705 -15.638 -2.790 1.00 0.00 H new ATOM 584 N ASP A 43 1.019 -13.619 -5.059 1.00 0.00 N ATOM 585 CA ASP A 43 1.491 -12.952 -6.306 1.00 0.00 C ATOM 586 C ASP A 43 1.652 -11.449 -6.068 1.00 0.00 C ATOM 587 O ASP A 43 2.405 -10.780 -6.748 1.00 0.00 O ATOM 588 CB ASP A 43 0.397 -13.216 -7.342 1.00 0.00 C ATOM 589 CG ASP A 43 -0.964 -12.814 -6.768 1.00 0.00 C ATOM 590 OD1 ASP A 43 -1.889 -13.601 -6.881 1.00 0.00 O ATOM 591 OD2 ASP A 43 -1.058 -11.725 -6.224 1.00 0.00 O ATOM 0 H ASP A 43 0.014 -13.787 -5.012 1.00 0.00 H new ATOM 0 HA ASP A 43 2.459 -13.330 -6.635 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.600 -12.651 -8.252 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.390 -14.271 -7.617 1.00 0.00 H new ATOM 596 N TYR A 44 0.947 -10.912 -5.111 1.00 0.00 N ATOM 597 CA TYR A 44 1.058 -9.451 -4.834 1.00 0.00 C ATOM 598 C TYR A 44 0.933 -9.184 -3.332 1.00 0.00 C ATOM 599 O TYR A 44 0.206 -8.309 -2.905 1.00 0.00 O ATOM 600 CB TYR A 44 -0.106 -8.816 -5.594 1.00 0.00 C ATOM 601 CG TYR A 44 0.411 -7.677 -6.439 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.652 -7.873 -7.804 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.654 -6.428 -5.857 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.137 -6.818 -8.586 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.138 -5.374 -6.639 1.00 0.00 C ATOM 606 CZ TYR A 44 1.379 -5.568 -8.004 1.00 0.00 C ATOM 607 OH TYR A 44 1.858 -4.529 -8.775 1.00 0.00 O ATOM 0 H TYR A 44 0.299 -11.420 -4.509 1.00 0.00 H new ATOM 0 HA TYR A 44 2.019 -9.043 -5.146 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.592 -9.560 -6.225 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.857 -8.452 -4.893 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.464 -8.837 -8.253 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.468 -6.278 -4.804 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.325 -6.969 -9.639 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.326 -4.410 -6.189 1.00 0.00 H new ATOM 0 HH TYR A 44 1.970 -3.732 -8.216 1.00 0.00 H new ATOM 617 N ALA A 45 1.638 -9.930 -2.526 1.00 0.00 N ATOM 618 CA ALA A 45 1.559 -9.716 -1.053 1.00 0.00 C ATOM 619 C ALA A 45 2.935 -9.326 -0.504 1.00 0.00 C ATOM 620 O ALA A 45 3.719 -10.167 -0.110 1.00 0.00 O ATOM 621 CB ALA A 45 1.113 -11.061 -0.480 1.00 0.00 C ATOM 0 H ALA A 45 2.265 -10.678 -2.823 1.00 0.00 H new ATOM 0 HA ALA A 45 0.871 -8.914 -0.787 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.031 -10.985 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.144 -11.332 -0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.846 -11.826 -0.736 1.00 0.00 H new ATOM 627 N ASN A 46 3.233 -8.055 -0.475 1.00 0.00 N ATOM 628 CA ASN A 46 4.558 -7.611 0.047 1.00 0.00 C ATOM 629 C ASN A 46 4.565 -6.093 0.254 1.00 0.00 C ATOM 630 O ASN A 46 5.570 -5.583 0.718 1.00 0.00 O ATOM 631 CB ASN A 46 5.562 -8.009 -1.035 1.00 0.00 C ATOM 632 CG ASN A 46 6.238 -9.325 -0.644 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.281 -10.255 -1.424 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.771 -9.443 0.541 1.00 0.00 N ATOM 635 OXT ASN A 46 3.564 -5.469 -0.056 1.00 0.00 O ATOM 0 H ASN A 46 2.617 -7.305 -0.790 1.00 0.00 H new ATOM 0 HA ASN A 46 4.795 -8.063 1.010 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.055 -8.119 -1.994 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.310 -7.226 -1.158 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.224 -10.316 0.812 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.735 -8.662 1.196 1.00 0.00 H new