USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 218 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 Set 1.1: A 24 SER OG : rot -139:sc= 0.788 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.522 USER MOD Single : A 1 PHE N :NH3+ 130:sc= 0.225 (180deg=0.0224) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -104:sc= 0.127 USER MOD Single : A 12 SER OG : rot 66:sc= 1.02 USER MOD Single : A 16 THR OG1 : rot 46:sc= 1.25 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= -0.0311 (180deg=-1.08) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 1.07 K(o=1.1,f=-4.6!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.472 K(o=0.47,f=-0.38) USER MOD Single : A 33 GLN : amide:sc= 0.0926 K(o=0.093,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -0.055 -1.145 11.730 1.00 0.00 N ATOM 2 CA PHE A 1 -0.488 -1.730 10.476 1.00 0.00 C ATOM 3 C PHE A 1 0.648 -1.602 9.464 1.00 0.00 C ATOM 4 O PHE A 1 1.701 -1.050 9.790 1.00 0.00 O ATOM 5 CB PHE A 1 -1.760 -1.027 9.978 1.00 0.00 C ATOM 6 CG PHE A 1 -2.963 -1.178 10.888 1.00 0.00 C ATOM 7 CD1 PHE A 1 -3.390 -2.457 11.291 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.664 -0.039 11.330 1.00 0.00 C ATOM 9 CE1 PHE A 1 -4.508 -2.599 12.130 1.00 0.00 C ATOM 10 CE2 PHE A 1 -4.781 -0.179 12.173 1.00 0.00 C ATOM 11 CZ PHE A 1 -5.204 -1.458 12.571 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.778 -0.479 12.070 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.082 -1.897 12.435 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.842 -0.638 11.585 1.00 0.00 H new ATOM 0 HA PHE A 1 -0.728 -2.785 10.612 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.547 0.035 9.853 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -2.014 -1.420 8.993 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.856 -3.333 10.954 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -3.343 0.945 11.021 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -4.833 -3.582 12.436 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -5.313 0.697 12.514 1.00 0.00 H new ATOM 0 HZ PHE A 1 -6.064 -1.566 13.216 1.00 0.00 H new ATOM 20 N GLY A 2 0.432 -2.106 8.249 1.00 0.00 N ATOM 21 CA GLY A 2 1.354 -1.951 7.139 1.00 0.00 C ATOM 22 C GLY A 2 1.856 -0.512 7.000 1.00 0.00 C ATOM 23 O GLY A 2 1.062 0.432 7.012 1.00 0.00 O ATOM 0 H GLY A 2 -0.403 -2.641 8.011 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.204 -2.618 7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.861 -2.253 6.215 1.00 0.00 H new ATOM 27 N LEU A 3 3.164 -0.336 6.807 1.00 0.00 N ATOM 28 CA LEU A 3 3.703 0.877 6.232 1.00 0.00 C ATOM 29 C LEU A 3 4.947 0.546 5.429 1.00 0.00 C ATOM 30 O LEU A 3 5.764 -0.264 5.864 1.00 0.00 O ATOM 31 CB LEU A 3 3.900 1.999 7.266 1.00 0.00 C ATOM 32 CG LEU A 3 4.971 1.722 8.333 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.416 3.051 8.951 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.474 0.801 9.455 1.00 0.00 C ATOM 0 H LEU A 3 3.869 -1.033 7.047 1.00 0.00 H new ATOM 0 HA LEU A 3 2.969 1.295 5.543 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.164 2.916 6.739 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.949 2.181 7.767 1.00 0.00 H new ATOM 0 HG LEU A 3 5.797 1.215 7.834 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.176 2.863 9.709 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.830 3.693 8.174 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.559 3.544 9.410 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.275 0.643 10.177 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.621 1.262 9.954 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.172 -0.157 9.032 1.00 0.00 H new ATOM 45 N ILE A 4 5.019 1.086 4.213 1.00 0.00 N ATOM 46 CA ILE A 4 5.983 0.716 3.210 1.00 0.00 C ATOM 47 C ILE A 4 6.551 2.022 2.642 1.00 0.00 C ATOM 48 O ILE A 4 6.130 3.098 3.067 1.00 0.00 O ATOM 49 CB ILE A 4 5.209 -0.129 2.176 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.499 0.699 1.099 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.159 -1.047 2.846 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.900 0.233 -0.286 1.00 0.00 C ATOM 0 H ILE A 4 4.380 1.817 3.901 1.00 0.00 H new ATOM 0 HA ILE A 4 6.825 0.126 3.571 1.00 0.00 H new ATOM 0 HB ILE A 4 5.982 -0.726 1.693 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.419 0.612 1.219 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.749 1.753 1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.638 -1.623 2.081 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.658 -1.728 3.536 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.440 -0.438 3.394 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.385 0.834 -1.035 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.977 0.344 -0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.627 -0.815 -0.411 1.00 0.00 H new ATOM 63 N ASP A 5 7.405 1.945 1.618 1.00 0.00 N ATOM 64 CA ASP A 5 7.699 3.108 0.789 1.00 0.00 C ATOM 65 C ASP A 5 7.888 2.685 -0.661 1.00 0.00 C ATOM 66 O ASP A 5 8.979 2.302 -1.085 1.00 0.00 O ATOM 67 CB ASP A 5 8.878 3.899 1.341 1.00 0.00 C ATOM 68 CG ASP A 5 9.015 5.261 0.671 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.667 5.360 -0.525 1.00 0.00 O ATOM 70 OD2 ASP A 5 9.423 6.200 1.387 1.00 0.00 O ATOM 0 H ASP A 5 7.900 1.095 1.348 1.00 0.00 H new ATOM 0 HA ASP A 5 6.847 3.788 0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.753 4.034 2.415 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.796 3.330 1.196 1.00 0.00 H new ATOM 74 N VAL A 6 6.781 2.723 -1.399 1.00 0.00 N ATOM 75 CA VAL A 6 6.772 2.740 -2.853 1.00 0.00 C ATOM 76 C VAL A 6 5.751 3.792 -3.299 1.00 0.00 C ATOM 77 O VAL A 6 4.694 3.924 -2.684 1.00 0.00 O ATOM 78 CB VAL A 6 6.473 1.342 -3.436 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.387 1.383 -4.968 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.564 0.330 -3.056 1.00 0.00 C ATOM 0 H VAL A 6 5.847 2.743 -0.990 1.00 0.00 H new ATOM 0 HA VAL A 6 7.757 3.006 -3.235 1.00 0.00 H new ATOM 0 HB VAL A 6 5.516 1.034 -3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.176 0.383 -5.347 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.589 2.062 -5.270 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.335 1.733 -5.376 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.322 -0.643 -3.483 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.525 0.668 -3.445 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.621 0.246 -1.971 1.00 0.00 H new ATOM 90 N LYS A 7 6.092 4.532 -4.360 1.00 0.00 N ATOM 91 CA LYS A 7 5.311 5.623 -4.923 1.00 0.00 C ATOM 92 C LYS A 7 3.861 5.234 -5.223 1.00 0.00 C ATOM 93 O LYS A 7 3.598 4.588 -6.235 1.00 0.00 O ATOM 94 CB LYS A 7 6.013 6.239 -6.144 1.00 0.00 C ATOM 95 CG LYS A 7 6.583 5.221 -7.146 1.00 0.00 C ATOM 96 CD LYS A 7 8.117 5.184 -7.060 1.00 0.00 C ATOM 97 CE LYS A 7 8.698 4.138 -8.022 1.00 0.00 C ATOM 98 NZ LYS A 7 10.176 4.108 -7.971 1.00 0.00 N ATOM 0 H LYS A 7 6.962 4.374 -4.868 1.00 0.00 H new ATOM 0 HA LYS A 7 5.252 6.393 -4.153 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.305 6.883 -6.666 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.825 6.876 -5.794 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.177 4.231 -6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.276 5.486 -8.158 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.522 6.167 -7.299 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.422 4.953 -6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.305 3.153 -7.769 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.373 4.359 -9.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.532 3.390 -8.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.552 5.041 -8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.485 3.872 -7.006 1.00 0.00 H new ATOM 108 N CYS A 8 2.925 5.679 -4.379 1.00 0.00 N ATOM 109 CA CYS A 8 1.502 5.612 -4.705 1.00 0.00 C ATOM 110 C CYS A 8 1.173 6.617 -5.798 1.00 0.00 C ATOM 111 O CYS A 8 1.511 7.796 -5.674 1.00 0.00 O ATOM 112 CB CYS A 8 0.609 5.839 -3.502 1.00 0.00 C ATOM 113 SG CYS A 8 -0.043 7.492 -3.139 1.00 0.00 S ATOM 0 H CYS A 8 3.129 6.088 -3.467 1.00 0.00 H new ATOM 0 HA CYS A 8 1.303 4.600 -5.057 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.246 5.171 -3.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.164 5.512 -2.623 1.00 0.00 H new ATOM 117 N PHE A 9 0.475 6.149 -6.827 1.00 0.00 N ATOM 118 CA PHE A 9 -0.441 6.956 -7.615 1.00 0.00 C ATOM 119 C PHE A 9 -1.835 6.912 -6.980 1.00 0.00 C ATOM 120 O PHE A 9 -2.648 7.795 -7.239 1.00 0.00 O ATOM 121 CB PHE A 9 -0.486 6.436 -9.057 1.00 0.00 C ATOM 122 CG PHE A 9 0.674 6.918 -9.910 1.00 0.00 C ATOM 123 CD1 PHE A 9 1.955 6.363 -9.741 1.00 0.00 C ATOM 124 CD2 PHE A 9 0.481 7.973 -10.823 1.00 0.00 C ATOM 125 CE1 PHE A 9 3.042 6.865 -10.478 1.00 0.00 C ATOM 126 CE2 PHE A 9 1.566 8.466 -11.569 1.00 0.00 C ATOM 127 CZ PHE A 9 2.847 7.915 -11.394 1.00 0.00 C ATOM 0 H PHE A 9 0.533 5.180 -7.140 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.095 7.990 -7.633 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.488 5.346 -9.042 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.422 6.750 -9.519 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.104 5.551 -9.045 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.501 8.404 -10.950 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.027 6.444 -10.341 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.415 9.268 -12.276 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.682 8.298 -11.963 1.00 0.00 H new ATOM 136 N ALA A 10 -2.132 5.886 -6.167 1.00 0.00 N ATOM 137 CA ALA A 10 -3.445 5.684 -5.573 1.00 0.00 C ATOM 138 C ALA A 10 -3.336 4.623 -4.483 1.00 0.00 C ATOM 139 O ALA A 10 -2.325 3.940 -4.390 1.00 0.00 O ATOM 140 CB ALA A 10 -4.443 5.233 -6.648 1.00 0.00 C ATOM 0 H ALA A 10 -1.453 5.170 -5.906 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.800 6.619 -5.140 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.423 5.084 -6.195 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.513 5.997 -7.422 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.102 4.297 -7.091 1.00 0.00 H new ATOM 146 N SER A 11 -4.374 4.462 -3.667 1.00 0.00 N ATOM 147 CA SER A 11 -4.493 3.435 -2.647 1.00 0.00 C ATOM 148 C SER A 11 -4.499 2.028 -3.249 1.00 0.00 C ATOM 149 O SER A 11 -3.898 1.119 -2.685 1.00 0.00 O ATOM 150 CB SER A 11 -5.825 3.690 -1.934 1.00 0.00 C ATOM 151 OG SER A 11 -6.780 4.132 -2.887 1.00 0.00 O ATOM 0 H SER A 11 -5.190 5.074 -3.704 1.00 0.00 H new ATOM 0 HA SER A 11 -3.641 3.484 -1.969 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.172 2.779 -1.447 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.697 4.440 -1.153 1.00 0.00 H new ATOM 0 HG SER A 11 -6.912 5.099 -2.794 1.00 0.00 H new ATOM 156 N SER A 12 -5.209 1.816 -4.361 1.00 0.00 N ATOM 157 CA SER A 12 -5.360 0.473 -4.921 1.00 0.00 C ATOM 158 C SER A 12 -3.995 -0.165 -5.222 1.00 0.00 C ATOM 159 O SER A 12 -3.767 -1.344 -4.956 1.00 0.00 O ATOM 160 CB SER A 12 -6.344 0.468 -6.099 1.00 0.00 C ATOM 161 OG SER A 12 -6.603 -0.855 -6.525 1.00 0.00 O ATOM 0 H SER A 12 -5.684 2.551 -4.886 1.00 0.00 H new ATOM 0 HA SER A 12 -5.814 -0.173 -4.170 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.276 0.950 -5.803 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.933 1.048 -6.925 1.00 0.00 H new ATOM 0 HG SER A 12 -7.075 -1.340 -5.816 1.00 0.00 H new ATOM 166 N GLU A 13 -3.040 0.656 -5.653 1.00 0.00 N ATOM 167 CA GLU A 13 -1.617 0.352 -5.682 1.00 0.00 C ATOM 168 C GLU A 13 -1.172 -0.507 -4.491 1.00 0.00 C ATOM 169 O GLU A 13 -0.579 -1.568 -4.658 1.00 0.00 O ATOM 170 CB GLU A 13 -0.904 1.691 -5.556 1.00 0.00 C ATOM 171 CG GLU A 13 0.581 1.659 -5.946 1.00 0.00 C ATOM 172 CD GLU A 13 0.801 2.339 -7.291 1.00 0.00 C ATOM 173 OE1 GLU A 13 0.406 3.522 -7.387 1.00 0.00 O ATOM 174 OE2 GLU A 13 1.325 1.658 -8.199 1.00 0.00 O ATOM 0 H GLU A 13 -3.249 1.590 -6.006 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.389 -0.197 -6.595 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.416 2.422 -6.182 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.989 2.039 -4.526 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.174 2.158 -5.180 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.927 0.626 -5.994 1.00 0.00 H new ATOM 179 N CYS A 14 -1.456 -0.018 -3.281 1.00 0.00 N ATOM 180 CA CYS A 14 -1.057 -0.540 -2.001 1.00 0.00 C ATOM 181 C CYS A 14 -1.717 -1.876 -1.789 1.00 0.00 C ATOM 182 O CYS A 14 -1.177 -2.742 -1.107 1.00 0.00 O ATOM 183 CB CYS A 14 -1.574 0.376 -0.893 1.00 0.00 C ATOM 184 SG CYS A 14 -1.379 2.138 -1.072 1.00 0.00 S ATOM 0 H CYS A 14 -2.020 0.826 -3.180 1.00 0.00 H new ATOM 0 HA CYS A 14 0.030 -0.617 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.638 0.173 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.082 0.082 0.034 1.00 0.00 H new ATOM 188 N TRP A 15 -2.913 -2.018 -2.356 1.00 0.00 N ATOM 189 CA TRP A 15 -3.627 -3.276 -2.271 1.00 0.00 C ATOM 190 C TRP A 15 -2.796 -4.294 -3.034 1.00 0.00 C ATOM 191 O TRP A 15 -2.257 -5.224 -2.440 1.00 0.00 O ATOM 192 CB TRP A 15 -5.052 -3.174 -2.821 1.00 0.00 C ATOM 193 CG TRP A 15 -5.975 -2.155 -2.238 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.710 -1.371 -1.177 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.244 -1.682 -2.775 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.739 -0.472 -0.999 1.00 0.00 N ATOM 197 CE2 TRP A 15 -7.691 -0.582 -1.986 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.013 -2.011 -3.905 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -8.850 0.145 -2.296 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.107 -1.216 -4.294 1.00 0.00 C ATOM 201 CH2 TRP A 15 -9.554 -0.168 -3.469 1.00 0.00 C ATOM 0 H TRP A 15 -3.398 -1.284 -2.872 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.750 -3.576 -1.230 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -4.980 -2.981 -3.891 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.522 -4.151 -2.704 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.826 -1.436 -0.560 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.789 0.195 -0.229 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -7.760 -2.887 -4.483 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.195 0.933 -1.643 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -9.606 -1.412 -5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -10.436 0.394 -3.737 1.00 0.00 H new ATOM 211 N THR A 16 -2.628 -4.089 -4.343 1.00 0.00 N ATOM 212 CA THR A 16 -1.806 -4.947 -5.175 1.00 0.00 C ATOM 213 C THR A 16 -0.390 -5.099 -4.607 1.00 0.00 C ATOM 214 O THR A 16 0.197 -6.169 -4.739 1.00 0.00 O ATOM 215 CB THR A 16 -1.807 -4.387 -6.603 1.00 0.00 C ATOM 216 OG1 THR A 16 -1.917 -2.980 -6.592 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.002 -4.929 -7.390 1.00 0.00 C ATOM 0 H THR A 16 -3.063 -3.318 -4.850 1.00 0.00 H new ATOM 0 HA THR A 16 -2.224 -5.953 -5.190 1.00 0.00 H new ATOM 0 HB THR A 16 -0.869 -4.691 -7.067 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.305 -2.609 -5.923 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.987 -4.521 -8.401 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.944 -6.016 -7.436 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.927 -4.636 -6.894 1.00 0.00 H new ATOM 225 N ALA A 17 0.165 -4.074 -3.952 1.00 0.00 N ATOM 226 CA ALA A 17 1.466 -4.200 -3.307 1.00 0.00 C ATOM 227 C ALA A 17 1.413 -5.263 -2.213 1.00 0.00 C ATOM 228 O ALA A 17 2.175 -6.232 -2.240 1.00 0.00 O ATOM 229 CB ALA A 17 1.946 -2.845 -2.771 1.00 0.00 C ATOM 0 H ALA A 17 -0.267 -3.155 -3.857 1.00 0.00 H new ATOM 0 HA ALA A 17 2.196 -4.525 -4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.919 -2.966 -2.294 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.031 -2.137 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.229 -2.468 -2.042 1.00 0.00 H new ATOM 235 N CYS A 18 0.488 -5.116 -1.265 1.00 0.00 N ATOM 236 CA CYS A 18 0.334 -6.088 -0.196 1.00 0.00 C ATOM 237 C CYS A 18 0.002 -7.457 -0.769 1.00 0.00 C ATOM 238 O CYS A 18 0.400 -8.484 -0.228 1.00 0.00 O ATOM 239 CB CYS A 18 -0.728 -5.692 0.838 1.00 0.00 C ATOM 240 SG CYS A 18 -0.041 -5.799 2.507 1.00 0.00 S ATOM 0 H CYS A 18 -0.163 -4.332 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 18 1.291 -6.120 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.075 -4.677 0.644 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.594 -6.348 0.750 1.00 0.00 H new ATOM 244 N LYS A 19 -0.746 -7.499 -1.869 1.00 0.00 N ATOM 245 CA LYS A 19 -1.075 -8.753 -2.495 1.00 0.00 C ATOM 246 C LYS A 19 0.187 -9.438 -3.013 1.00 0.00 C ATOM 247 O LYS A 19 0.435 -10.604 -2.735 1.00 0.00 O ATOM 248 CB LYS A 19 -2.060 -8.488 -3.620 1.00 0.00 C ATOM 249 CG LYS A 19 -3.420 -8.185 -3.036 1.00 0.00 C ATOM 250 CD LYS A 19 -4.608 -8.698 -3.848 1.00 0.00 C ATOM 251 CE LYS A 19 -4.679 -8.095 -5.257 1.00 0.00 C ATOM 252 NZ LYS A 19 -5.839 -8.614 -6.014 1.00 0.00 N ATOM 0 H LYS A 19 -1.129 -6.676 -2.335 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.533 -9.425 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.718 -7.650 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.120 -9.355 -4.278 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.472 -8.615 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.517 -7.105 -2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.545 -9.783 -3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.531 -8.470 -3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.747 -7.009 -5.186 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.760 -8.322 -5.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.855 -8.185 -6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.761 -9.647 -6.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.717 -8.375 -5.511 1.00 0.00 H new ATOM 262 N LYS A 20 0.982 -8.690 -3.767 1.00 0.00 N ATOM 263 CA LYS A 20 2.237 -9.184 -4.318 1.00 0.00 C ATOM 264 C LYS A 20 3.189 -9.670 -3.219 1.00 0.00 C ATOM 265 O LYS A 20 3.874 -10.668 -3.414 1.00 0.00 O ATOM 266 CB LYS A 20 2.900 -8.132 -5.214 1.00 0.00 C ATOM 267 CG LYS A 20 2.140 -7.986 -6.540 1.00 0.00 C ATOM 268 CD LYS A 20 2.571 -6.768 -7.374 1.00 0.00 C ATOM 269 CE LYS A 20 4.020 -6.833 -7.885 1.00 0.00 C ATOM 270 NZ LYS A 20 5.008 -6.401 -6.873 1.00 0.00 N ATOM 0 H LYS A 20 0.774 -7.722 -4.014 1.00 0.00 H new ATOM 0 HA LYS A 20 2.003 -10.048 -4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.926 -7.173 -4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.934 -8.416 -5.412 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.285 -8.889 -7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.073 -7.911 -6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.901 -6.671 -8.228 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.451 -5.868 -6.771 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.246 -7.854 -8.193 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.116 -6.205 -8.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.749 -5.834 -7.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.533 -5.828 -6.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.438 -7.237 -6.428 1.00 0.00 H new ATOM 280 N VAL A 21 3.270 -8.972 -2.081 1.00 0.00 N ATOM 281 CA VAL A 21 4.111 -9.336 -0.982 1.00 0.00 C ATOM 282 C VAL A 21 3.534 -10.561 -0.282 1.00 0.00 C ATOM 283 O VAL A 21 4.216 -11.573 -0.143 1.00 0.00 O ATOM 284 CB VAL A 21 4.089 -8.100 -0.084 1.00 0.00 C ATOM 285 CG1 VAL A 21 4.634 -8.397 1.283 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.906 -6.963 -0.700 1.00 0.00 C ATOM 0 H VAL A 21 2.732 -8.122 -1.914 1.00 0.00 H new ATOM 0 HA VAL A 21 5.127 -9.605 -1.271 1.00 0.00 H new ATOM 0 HB VAL A 21 3.046 -7.798 0.007 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.602 -7.493 1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.032 -9.174 1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.665 -8.740 1.197 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.875 -6.095 -0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.940 -7.285 -0.827 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.487 -6.698 -1.671 1.00 0.00 H new ATOM 296 N THR A 22 2.308 -10.417 0.232 1.00 0.00 N ATOM 297 CA THR A 22 1.706 -11.341 1.177 1.00 0.00 C ATOM 298 C THR A 22 0.432 -11.999 0.628 1.00 0.00 C ATOM 299 O THR A 22 0.213 -13.182 0.875 1.00 0.00 O ATOM 300 CB THR A 22 1.521 -10.702 2.570 1.00 0.00 C ATOM 301 OG1 THR A 22 0.728 -11.529 3.397 1.00 0.00 O ATOM 302 CG2 THR A 22 0.886 -9.310 2.579 1.00 0.00 C ATOM 0 H THR A 22 1.699 -9.634 -0.008 1.00 0.00 H new ATOM 0 HA THR A 22 2.411 -12.160 1.317 1.00 0.00 H new ATOM 0 HB THR A 22 2.541 -10.596 2.941 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.623 -11.108 4.276 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.803 -8.955 3.606 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.509 -8.622 2.007 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.106 -9.360 2.131 1.00 0.00 H new ATOM 310 N GLY A 23 -0.415 -11.246 -0.082 1.00 0.00 N ATOM 311 CA GLY A 23 -1.686 -11.738 -0.631 1.00 0.00 C ATOM 312 C GLY A 23 -2.880 -10.945 -0.090 1.00 0.00 C ATOM 313 O GLY A 23 -3.929 -10.850 -0.727 1.00 0.00 O ATOM 0 H GLY A 23 -0.236 -10.265 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.665 -11.667 -1.719 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.806 -12.792 -0.382 1.00 0.00 H new ATOM 317 N SER A 24 -2.716 -10.355 1.094 1.00 0.00 N ATOM 318 CA SER A 24 -3.804 -9.796 1.884 1.00 0.00 C ATOM 319 C SER A 24 -4.036 -8.345 1.456 1.00 0.00 C ATOM 320 O SER A 24 -3.616 -7.398 2.116 1.00 0.00 O ATOM 321 CB SER A 24 -3.506 -9.985 3.377 1.00 0.00 C ATOM 322 OG SER A 24 -4.715 -10.019 4.113 1.00 0.00 O ATOM 0 H SER A 24 -1.803 -10.252 1.537 1.00 0.00 H new ATOM 0 HA SER A 24 -4.743 -10.320 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.951 -10.910 3.531 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.875 -9.172 3.736 1.00 0.00 H new ATOM 0 HG SER A 24 -4.605 -9.515 4.946 1.00 0.00 H new ATOM 327 N GLY A 25 -4.663 -8.192 0.289 1.00 0.00 N ATOM 328 CA GLY A 25 -4.651 -6.974 -0.507 1.00 0.00 C ATOM 329 C GLY A 25 -5.461 -5.787 0.029 1.00 0.00 C ATOM 330 O GLY A 25 -6.320 -5.297 -0.695 1.00 0.00 O ATOM 0 H GLY A 25 -5.210 -8.940 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.615 -6.654 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.022 -7.216 -1.503 1.00 0.00 H new ATOM 334 N GLN A 26 -5.248 -5.329 1.271 1.00 0.00 N ATOM 335 CA GLN A 26 -6.072 -4.308 1.902 1.00 0.00 C ATOM 336 C GLN A 26 -5.209 -3.186 2.491 1.00 0.00 C ATOM 337 O GLN A 26 -4.355 -3.458 3.334 1.00 0.00 O ATOM 338 CB GLN A 26 -6.886 -4.977 3.008 1.00 0.00 C ATOM 339 CG GLN A 26 -7.617 -6.206 2.472 1.00 0.00 C ATOM 340 CD GLN A 26 -8.610 -6.755 3.490 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.222 -7.169 4.576 1.00 0.00 O ATOM 342 NE2 GLN A 26 -9.898 -6.760 3.158 1.00 0.00 N ATOM 0 H GLN A 26 -4.490 -5.665 1.865 1.00 0.00 H new ATOM 0 HA GLN A 26 -6.729 -3.859 1.158 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.227 -5.268 3.826 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.607 -4.268 3.416 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.143 -5.946 1.553 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.892 -6.979 2.216 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.191 -6.409 2.246 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.593 -7.115 3.815 1.00 0.00 H new ATOM 349 N GLY A 27 -5.433 -1.931 2.080 1.00 0.00 N ATOM 350 CA GLY A 27 -4.622 -0.804 2.524 1.00 0.00 C ATOM 351 C GLY A 27 -5.148 0.530 1.998 1.00 0.00 C ATOM 352 O GLY A 27 -6.241 0.585 1.435 1.00 0.00 O ATOM 0 H GLY A 27 -6.179 -1.675 1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.602 -0.780 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.594 -0.944 2.189 1.00 0.00 H new ATOM 356 N LYS A 28 -4.366 1.598 2.150 1.00 0.00 N ATOM 357 CA LYS A 28 -4.522 2.877 1.470 1.00 0.00 C ATOM 358 C LYS A 28 -3.129 3.483 1.297 1.00 0.00 C ATOM 359 O LYS A 28 -2.195 3.085 1.996 1.00 0.00 O ATOM 360 CB LYS A 28 -5.433 3.837 2.256 1.00 0.00 C ATOM 361 CG LYS A 28 -6.880 3.340 2.363 1.00 0.00 C ATOM 362 CD LYS A 28 -7.798 4.446 2.904 1.00 0.00 C ATOM 363 CE LYS A 28 -9.244 3.933 2.998 1.00 0.00 C ATOM 364 NZ LYS A 28 -10.178 4.971 3.484 1.00 0.00 N ATOM 0 H LYS A 28 -3.567 1.591 2.784 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.999 2.718 0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.027 3.975 3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.425 4.814 1.772 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.231 3.016 1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.923 2.471 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.453 4.767 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.755 5.317 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.568 3.586 2.017 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.279 3.074 3.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.140 4.578 3.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.886 5.285 4.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.166 5.781 2.832 1.00 0.00 H new ATOM 374 N CYS A 29 -2.981 4.409 0.344 1.00 0.00 N ATOM 375 CA CYS A 29 -1.700 5.047 0.098 1.00 0.00 C ATOM 376 C CYS A 29 -1.561 6.256 1.022 1.00 0.00 C ATOM 377 O CYS A 29 -2.567 6.823 1.451 1.00 0.00 O ATOM 378 CB CYS A 29 -1.475 5.426 -1.369 1.00 0.00 C ATOM 379 SG CYS A 29 -1.662 7.157 -1.851 1.00 0.00 S ATOM 0 H CYS A 29 -3.735 4.727 -0.264 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.919 4.320 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.467 5.113 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.165 4.837 -1.973 1.00 0.00 H new ATOM 383 N GLN A 30 -0.324 6.633 1.340 1.00 0.00 N ATOM 384 CA GLN A 30 0.008 7.795 2.142 1.00 0.00 C ATOM 385 C GLN A 30 0.964 8.644 1.311 1.00 0.00 C ATOM 386 O GLN A 30 2.127 8.292 1.170 1.00 0.00 O ATOM 387 CB GLN A 30 0.699 7.350 3.441 1.00 0.00 C ATOM 388 CG GLN A 30 0.589 8.368 4.584 1.00 0.00 C ATOM 389 CD GLN A 30 -0.622 8.096 5.474 1.00 0.00 C ATOM 390 OE1 GLN A 30 -0.511 7.381 6.470 1.00 0.00 O ATOM 391 NE2 GLN A 30 -1.779 8.650 5.131 1.00 0.00 N ATOM 0 H GLN A 30 0.499 6.115 1.032 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.886 8.358 2.409 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.265 6.405 3.766 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.753 7.163 3.235 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.497 8.337 5.187 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.516 9.373 4.169 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.836 9.237 4.299 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.610 8.488 5.699 1.00 0.00 H new ATOM 398 N ASN A 31 0.505 9.774 0.779 1.00 0.00 N ATOM 399 CA ASN A 31 1.385 10.780 0.206 1.00 0.00 C ATOM 400 C ASN A 31 1.923 10.292 -1.147 1.00 0.00 C ATOM 401 O ASN A 31 1.297 10.563 -2.168 1.00 0.00 O ATOM 402 CB ASN A 31 2.445 11.184 1.254 1.00 0.00 C ATOM 403 CG ASN A 31 2.956 12.596 1.007 1.00 0.00 C ATOM 404 OD1 ASN A 31 4.009 12.788 0.414 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.217 13.605 1.461 1.00 0.00 N ATOM 0 H ASN A 31 -0.485 10.014 0.735 1.00 0.00 H new ATOM 0 HA ASN A 31 0.853 11.702 -0.030 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.014 11.120 2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.278 10.482 1.221 1.00 0.00 H new ATOM 0 HD21 ASN A 31 2.524 14.567 1.318 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.343 13.416 1.952 1.00 0.00 H new ATOM 411 N ASN A 32 3.012 9.516 -1.149 1.00 0.00 N ATOM 412 CA ASN A 32 3.484 8.654 -2.231 1.00 0.00 C ATOM 413 C ASN A 32 4.281 7.514 -1.590 1.00 0.00 C ATOM 414 O ASN A 32 5.372 7.171 -2.026 1.00 0.00 O ATOM 415 CB ASN A 32 4.335 9.393 -3.275 1.00 0.00 C ATOM 416 CG ASN A 32 3.642 10.536 -3.942 1.00 0.00 C ATOM 417 OD1 ASN A 32 3.947 11.706 -3.731 1.00 0.00 O ATOM 418 ND2 ASN A 32 2.630 10.201 -4.689 1.00 0.00 N ATOM 0 H ASN A 32 3.628 9.473 -0.337 1.00 0.00 H new ATOM 0 HA ASN A 32 2.621 8.279 -2.781 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.239 9.764 -2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.651 8.681 -4.038 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.056 10.923 -5.124 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.411 9.216 -4.839 1.00 0.00 H new ATOM 424 N GLN A 33 3.710 6.938 -0.540 1.00 0.00 N ATOM 425 CA GLN A 33 4.101 5.733 0.148 1.00 0.00 C ATOM 426 C GLN A 33 2.786 4.983 0.356 1.00 0.00 C ATOM 427 O GLN A 33 1.745 5.448 -0.115 1.00 0.00 O ATOM 428 CB GLN A 33 4.762 6.090 1.485 1.00 0.00 C ATOM 429 CG GLN A 33 6.055 6.904 1.311 1.00 0.00 C ATOM 430 CD GLN A 33 5.828 8.404 1.507 1.00 0.00 C ATOM 431 OE1 GLN A 33 5.202 9.075 0.690 1.00 0.00 O ATOM 432 NE2 GLN A 33 6.316 8.956 2.615 1.00 0.00 N ATOM 0 H GLN A 33 2.880 7.351 -0.114 1.00 0.00 H new ATOM 0 HA GLN A 33 4.827 5.134 -0.402 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.058 6.659 2.092 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.986 5.173 2.031 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.800 6.555 2.026 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.462 6.727 0.315 1.00 0.00 H new ATOM 0 HE21 GLN A 33 6.834 8.386 3.284 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.172 9.950 2.796 1.00 0.00 H new ATOM 439 N CYS A 34 2.772 3.843 1.048 1.00 0.00 N ATOM 440 CA CYS A 34 1.581 3.015 1.073 1.00 0.00 C ATOM 441 C CYS A 34 1.532 2.191 2.346 1.00 0.00 C ATOM 442 O CYS A 34 2.561 1.979 2.991 1.00 0.00 O ATOM 443 CB CYS A 34 1.563 2.140 -0.184 1.00 0.00 C ATOM 444 SG CYS A 34 0.560 2.465 -1.646 1.00 0.00 S ATOM 0 H CYS A 34 3.559 3.483 1.587 1.00 0.00 H new ATOM 0 HA CYS A 34 0.688 3.640 1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.595 2.092 -0.532 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.292 1.139 0.150 1.00 0.00 H new ATOM 448 N ARG A 35 0.312 1.819 2.749 1.00 0.00 N ATOM 449 CA ARG A 35 0.044 1.252 4.058 1.00 0.00 C ATOM 450 C ARG A 35 -1.031 0.204 3.937 1.00 0.00 C ATOM 451 O ARG A 35 -2.188 0.524 3.678 1.00 0.00 O ATOM 452 CB ARG A 35 -0.411 2.338 5.031 1.00 0.00 C ATOM 453 CG ARG A 35 0.773 3.272 5.227 1.00 0.00 C ATOM 454 CD ARG A 35 0.485 4.416 6.181 1.00 0.00 C ATOM 455 NE ARG A 35 0.592 3.870 7.520 1.00 0.00 N ATOM 456 CZ ARG A 35 0.533 4.574 8.660 1.00 0.00 C ATOM 457 NH1 ARG A 35 0.214 5.872 8.625 1.00 0.00 N ATOM 458 NH2 ARG A 35 0.804 3.972 9.823 1.00 0.00 N ATOM 0 H ARG A 35 -0.519 1.907 2.164 1.00 0.00 H new ATOM 0 HA ARG A 35 0.960 0.802 4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.269 2.879 4.633 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.721 1.902 5.980 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.620 2.699 5.604 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.069 3.680 4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.195 5.230 6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.510 4.825 6.007 1.00 0.00 H new ATOM 0 HE ARG A 35 0.724 2.862 7.602 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.016 6.325 7.733 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.168 6.410 9.491 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.054 2.983 9.839 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.761 4.502 10.694 1.00 0.00 H new ATOM 469 N CYS A 36 -0.639 -1.045 4.150 1.00 0.00 N ATOM 470 CA CYS A 36 -1.604 -2.094 4.343 1.00 0.00 C ATOM 471 C CYS A 36 -2.191 -2.021 5.738 1.00 0.00 C ATOM 472 O CYS A 36 -1.713 -1.295 6.603 1.00 0.00 O ATOM 473 CB CYS A 36 -1.053 -3.486 4.037 1.00 0.00 C ATOM 474 SG CYS A 36 0.358 -3.801 2.964 1.00 0.00 S ATOM 0 H CYS A 36 0.335 -1.345 4.192 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.401 -1.929 3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.808 -3.934 5.000 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.884 -4.057 3.622 1.00 0.00 H new ATOM 478 N TYR A 37 -3.256 -2.788 5.925 1.00 0.00 N ATOM 479 CA TYR A 37 -3.963 -2.929 7.175 1.00 0.00 C ATOM 480 C TYR A 37 -3.162 -3.775 8.175 1.00 0.00 C ATOM 481 O TYR A 37 -1.929 -3.776 8.165 1.00 0.00 O ATOM 482 CB TYR A 37 -5.335 -3.534 6.866 1.00 0.00 C ATOM 483 CG TYR A 37 -5.389 -5.051 6.818 1.00 0.00 C ATOM 484 CD1 TYR A 37 -4.633 -5.760 5.864 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.204 -5.761 7.721 1.00 0.00 C ATOM 486 CE1 TYR A 37 -4.751 -7.154 5.763 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.290 -7.162 7.642 1.00 0.00 C ATOM 488 CZ TYR A 37 -5.594 -7.856 6.638 1.00 0.00 C ATOM 489 OH TYR A 37 -5.699 -9.211 6.548 1.00 0.00 O ATOM 0 H TYR A 37 -3.661 -3.348 5.175 1.00 0.00 H new ATOM 0 HA TYR A 37 -4.095 -1.958 7.652 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -6.043 -3.187 7.619 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.675 -3.146 5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -3.960 -5.228 5.208 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.764 -5.228 8.475 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.191 -7.689 5.010 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -6.892 -7.706 8.355 1.00 0.00 H new ATOM 0 HH TYR A 37 -6.324 -9.537 7.229 1.00 0.00 H new TER 498 TYR A 37