USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 418 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 ASN : amide:sc= 0.0262 K(o=-0.84,f=-12!) USER MOD Set 1.2: A 31 GLN : amide:sc= -0.865 K(o=-0.84,f=-1.5) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -105:sc= 0.0161 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= -2.01! USER MOD Single : A 41 LYS NZ :NH3+ -135:sc= 1.04 (180deg=0.0666) USER MOD Single : A 43 ASN : amide:sc= -2.55 K(o=-2.6,f=-11!) USER MOD Single : A 44 ASN : amide:sc= -5.71! C(o=-5.7!,f=-11!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 146:sc= -0.0873! USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -7.418 -10.839 -0.096 1.00 0.00 N ATOM 28 CA PRO A 2 -8.594 -9.979 0.056 1.00 0.00 C ATOM 29 C PRO A 2 -8.911 -9.208 -1.223 1.00 0.00 C ATOM 30 O PRO A 2 -8.020 -8.907 -2.015 1.00 0.00 O ATOM 31 CB PRO A 2 -8.199 -9.009 1.167 1.00 0.00 C ATOM 32 CG PRO A 2 -7.122 -9.696 1.930 1.00 0.00 C ATOM 33 CD PRO A 2 -6.400 -10.575 0.941 1.00 0.00 C ATOM 0 HA PRO A 2 -9.489 -10.559 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.846 -8.063 0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.050 -8.780 1.809 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.440 -8.973 2.378 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.539 -10.288 2.745 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.524 -10.076 0.526 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.051 -11.498 1.405 1.00 0.00 H new ATOM 41 N ASP A 3 -10.185 -8.892 -1.418 1.00 0.00 N ATOM 42 CA ASP A 3 -10.620 -8.158 -2.604 1.00 0.00 C ATOM 43 C ASP A 3 -9.793 -6.890 -2.815 1.00 0.00 C ATOM 44 O ASP A 3 -9.197 -6.696 -3.874 1.00 0.00 O ATOM 45 CB ASP A 3 -12.102 -7.795 -2.485 1.00 0.00 C ATOM 46 CG ASP A 3 -12.864 -8.051 -3.771 1.00 0.00 C ATOM 47 OD1 ASP A 3 -12.589 -9.076 -4.430 1.00 0.00 O ATOM 48 OD2 ASP A 3 -13.735 -7.226 -4.118 1.00 0.00 O ATOM 0 H ASP A 3 -10.937 -9.132 -0.771 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.471 -8.806 -3.467 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.552 -8.374 -1.678 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.195 -6.743 -2.214 1.00 0.00 H new ATOM 53 N PHE A 4 -9.772 -6.023 -1.808 1.00 0.00 N ATOM 54 CA PHE A 4 -9.038 -4.770 -1.884 1.00 0.00 C ATOM 55 C PHE A 4 -7.570 -4.991 -2.253 1.00 0.00 C ATOM 56 O PHE A 4 -6.919 -4.094 -2.787 1.00 0.00 O ATOM 57 CB PHE A 4 -9.140 -4.040 -0.550 1.00 0.00 C ATOM 58 CG PHE A 4 -8.448 -4.751 0.576 1.00 0.00 C ATOM 59 CD1 PHE A 4 -7.071 -4.690 0.714 1.00 0.00 C ATOM 60 CD2 PHE A 4 -9.178 -5.484 1.495 1.00 0.00 C ATOM 61 CE1 PHE A 4 -6.435 -5.351 1.748 1.00 0.00 C ATOM 62 CE2 PHE A 4 -8.547 -6.144 2.532 1.00 0.00 C ATOM 63 CZ PHE A 4 -7.175 -6.080 2.659 1.00 0.00 C ATOM 0 H PHE A 4 -10.260 -6.169 -0.924 1.00 0.00 H new ATOM 0 HA PHE A 4 -9.484 -4.164 -2.673 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.713 -3.043 -0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -10.192 -3.910 -0.295 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.488 -4.120 0.006 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -10.252 -5.541 1.401 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -5.361 -5.298 1.844 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -9.129 -6.711 3.244 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.681 -6.598 3.468 1.00 0.00 H new ATOM 73 N CYS A 5 -7.051 -6.185 -1.972 1.00 0.00 N ATOM 74 CA CYS A 5 -5.657 -6.500 -2.288 1.00 0.00 C ATOM 75 C CYS A 5 -5.362 -6.240 -3.763 1.00 0.00 C ATOM 76 O CYS A 5 -4.222 -5.965 -4.140 1.00 0.00 O ATOM 77 CB CYS A 5 -5.348 -7.956 -1.949 1.00 0.00 C ATOM 78 SG CYS A 5 -3.632 -8.451 -2.299 1.00 0.00 S ATOM 0 H CYS A 5 -7.568 -6.945 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.022 -5.851 -1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.555 -8.124 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -6.023 -8.600 -2.512 1.00 0.00 H new ATOM 83 N LEU A 6 -6.401 -6.322 -4.590 1.00 0.00 N ATOM 84 CA LEU A 6 -6.265 -6.095 -6.025 1.00 0.00 C ATOM 85 C LEU A 6 -6.231 -4.602 -6.361 1.00 0.00 C ATOM 86 O LEU A 6 -6.297 -4.225 -7.532 1.00 0.00 O ATOM 87 CB LEU A 6 -7.418 -6.770 -6.771 1.00 0.00 C ATOM 88 CG LEU A 6 -7.560 -8.272 -6.517 1.00 0.00 C ATOM 89 CD1 LEU A 6 -8.962 -8.748 -6.867 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.520 -9.044 -7.315 1.00 0.00 C ATOM 0 H LEU A 6 -7.350 -6.545 -4.289 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.317 -6.530 -6.343 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.350 -6.279 -6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.283 -6.609 -7.841 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.393 -8.458 -5.456 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -9.040 -9.819 -6.679 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.690 -8.217 -6.253 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.161 -8.549 -7.920 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.633 -10.111 -7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.659 -8.849 -8.378 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.522 -8.726 -7.015 1.00 0.00 H new ATOM 102 N GLU A 7 -6.127 -3.754 -5.338 1.00 0.00 N ATOM 103 CA GLU A 7 -6.088 -2.311 -5.544 1.00 0.00 C ATOM 104 C GLU A 7 -4.651 -1.790 -5.484 1.00 0.00 C ATOM 105 O GLU A 7 -3.951 -1.996 -4.493 1.00 0.00 O ATOM 106 CB GLU A 7 -6.948 -1.607 -4.491 1.00 0.00 C ATOM 107 CG GLU A 7 -7.136 -0.120 -4.747 1.00 0.00 C ATOM 108 CD GLU A 7 -6.554 0.747 -3.644 1.00 0.00 C ATOM 109 OE1 GLU A 7 -5.749 0.229 -2.840 1.00 0.00 O ATOM 110 OE2 GLU A 7 -6.902 1.946 -3.586 1.00 0.00 O ATOM 0 H GLU A 7 -6.069 -4.043 -4.361 1.00 0.00 H new ATOM 0 HA GLU A 7 -6.488 -2.095 -6.535 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.926 -2.086 -4.454 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.490 -1.743 -3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.666 0.143 -5.695 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -8.200 0.095 -4.848 1.00 0.00 H new ATOM 117 N PRO A 8 -4.191 -1.101 -6.547 1.00 0.00 N ATOM 118 CA PRO A 8 -2.833 -0.550 -6.600 1.00 0.00 C ATOM 119 C PRO A 8 -2.573 0.458 -5.482 1.00 0.00 C ATOM 120 O PRO A 8 -3.472 0.781 -4.706 1.00 0.00 O ATOM 121 CB PRO A 8 -2.762 0.136 -7.970 1.00 0.00 C ATOM 122 CG PRO A 8 -4.177 0.317 -8.398 1.00 0.00 C ATOM 123 CD PRO A 8 -4.957 -0.800 -7.769 1.00 0.00 C ATOM 0 HA PRO A 8 -2.080 -1.327 -6.467 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.247 1.094 -7.903 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.210 -0.473 -8.686 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.559 1.286 -8.077 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.261 0.286 -9.484 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.979 -0.498 -7.539 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.021 -1.666 -8.427 1.00 0.00 H new ATOM 131 N PRO A 9 -1.336 0.977 -5.392 1.00 0.00 N ATOM 132 CA PRO A 9 -0.963 1.954 -4.364 1.00 0.00 C ATOM 133 C PRO A 9 -1.596 3.323 -4.599 1.00 0.00 C ATOM 134 O PRO A 9 -1.486 3.889 -5.687 1.00 0.00 O ATOM 135 CB PRO A 9 0.556 2.033 -4.489 1.00 0.00 C ATOM 136 CG PRO A 9 0.850 1.649 -5.896 1.00 0.00 C ATOM 137 CD PRO A 9 -0.208 0.656 -6.290 1.00 0.00 C ATOM 0 HA PRO A 9 -1.308 1.656 -3.374 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.918 3.038 -4.271 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.045 1.359 -3.786 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.828 2.521 -6.550 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.845 1.212 -5.980 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.487 0.762 -7.338 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.134 -0.370 -6.153 1.00 0.00 H new ATOM 145 N TYR A 10 -2.264 3.846 -3.573 1.00 0.00 N ATOM 146 CA TYR A 10 -2.926 5.147 -3.668 1.00 0.00 C ATOM 147 C TYR A 10 -2.185 6.214 -2.864 1.00 0.00 C ATOM 148 O TYR A 10 -2.026 6.100 -1.649 1.00 0.00 O ATOM 149 CB TYR A 10 -4.371 5.037 -3.178 1.00 0.00 C ATOM 150 CG TYR A 10 -5.273 6.127 -3.712 1.00 0.00 C ATOM 151 CD1 TYR A 10 -5.452 6.300 -5.079 1.00 0.00 C ATOM 152 CD2 TYR A 10 -5.941 6.987 -2.849 1.00 0.00 C ATOM 153 CE1 TYR A 10 -6.269 7.300 -5.572 1.00 0.00 C ATOM 154 CE2 TYR A 10 -6.761 7.989 -3.333 1.00 0.00 C ATOM 155 CZ TYR A 10 -6.922 8.141 -4.694 1.00 0.00 C ATOM 156 OH TYR A 10 -7.737 9.138 -5.181 1.00 0.00 O ATOM 0 H TYR A 10 -2.362 3.390 -2.666 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.918 5.449 -4.715 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.773 4.067 -3.471 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.380 5.070 -2.089 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.944 5.642 -5.768 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.817 6.871 -1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.396 7.422 -6.638 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.273 8.649 -2.649 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.122 9.640 -4.433 1.00 0.00 H new ATOM 166 N THR A 11 -1.745 7.258 -3.558 1.00 0.00 N ATOM 167 CA THR A 11 -1.026 8.363 -2.930 1.00 0.00 C ATOM 168 C THR A 11 -1.995 9.429 -2.421 1.00 0.00 C ATOM 169 O THR A 11 -1.592 10.376 -1.749 1.00 0.00 O ATOM 170 CB THR A 11 -0.064 8.987 -3.941 1.00 0.00 C ATOM 171 OG1 THR A 11 0.877 8.030 -4.393 1.00 0.00 O ATOM 172 CG2 THR A 11 0.709 10.171 -3.397 1.00 0.00 C ATOM 0 H THR A 11 -1.875 7.363 -4.564 1.00 0.00 H new ATOM 0 HA THR A 11 -0.468 7.971 -2.079 1.00 0.00 H new ATOM 0 HB THR A 11 -0.697 9.338 -4.756 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.745 8.200 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.370 10.560 -4.171 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.012 10.950 -3.090 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.302 9.855 -2.538 1.00 0.00 H new ATOM 180 N GLY A 12 -3.275 9.272 -2.743 1.00 0.00 N ATOM 181 CA GLY A 12 -4.268 10.217 -2.309 1.00 0.00 C ATOM 182 C GLY A 12 -3.989 11.630 -2.791 1.00 0.00 C ATOM 183 O GLY A 12 -2.882 11.924 -3.240 1.00 0.00 O ATOM 0 H GLY A 12 -3.637 8.499 -3.301 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.246 9.901 -2.672 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.315 10.213 -1.220 1.00 0.00 H new ATOM 187 N PRO A 13 -4.983 12.533 -2.714 1.00 0.00 N ATOM 188 CA PRO A 13 -4.824 13.920 -3.155 1.00 0.00 C ATOM 189 C PRO A 13 -4.115 14.788 -2.119 1.00 0.00 C ATOM 190 O PRO A 13 -4.648 15.806 -1.677 1.00 0.00 O ATOM 191 CB PRO A 13 -6.268 14.380 -3.346 1.00 0.00 C ATOM 192 CG PRO A 13 -7.042 13.604 -2.337 1.00 0.00 C ATOM 193 CD PRO A 13 -6.342 12.275 -2.192 1.00 0.00 C ATOM 0 HA PRO A 13 -4.207 14.001 -4.050 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.368 15.453 -3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.619 14.177 -4.358 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.075 14.131 -1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.074 13.466 -2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.316 11.948 -1.153 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.847 11.493 -2.759 1.00 0.00 H new ATOM 201 N CYS A 14 -2.911 14.376 -1.737 1.00 0.00 N ATOM 202 CA CYS A 14 -2.120 15.110 -0.753 1.00 0.00 C ATOM 203 C CYS A 14 -0.763 15.494 -1.334 1.00 0.00 C ATOM 204 O CYS A 14 -0.416 15.094 -2.445 1.00 0.00 O ATOM 205 CB CYS A 14 -1.946 14.274 0.514 1.00 0.00 C ATOM 206 SG CYS A 14 -3.134 14.673 1.839 1.00 0.00 S ATOM 0 H CYS A 14 -2.459 13.534 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.650 16.026 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.046 13.219 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.934 14.415 0.893 1.00 0.00 H new ATOM 211 N ARG A 15 -0.024 16.312 -0.595 1.00 0.00 N ATOM 212 CA ARG A 15 1.278 16.789 -1.051 1.00 0.00 C ATOM 213 C ARG A 15 2.408 16.363 -0.112 1.00 0.00 C ATOM 214 O ARG A 15 3.455 17.009 -0.064 1.00 0.00 O ATOM 215 CB ARG A 15 1.256 18.312 -1.170 1.00 0.00 C ATOM 216 CG ARG A 15 1.099 19.018 0.165 1.00 0.00 C ATOM 217 CD ARG A 15 0.934 20.520 -0.008 1.00 0.00 C ATOM 218 NE ARG A 15 1.819 21.273 0.879 1.00 0.00 N ATOM 219 CZ ARG A 15 1.628 22.548 1.209 1.00 0.00 C ATOM 220 NH1 ARG A 15 0.588 23.218 0.730 1.00 0.00 N ATOM 221 NH2 ARG A 15 2.481 23.158 2.023 1.00 0.00 N ATOM 0 H ARG A 15 -0.303 16.660 0.323 1.00 0.00 H new ATOM 0 HA ARG A 15 1.471 16.339 -2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 15 2.180 18.646 -1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.437 18.606 -1.827 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.233 18.615 0.690 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.971 18.817 0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.142 20.791 -1.043 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.101 20.797 0.192 1.00 0.00 H new ATOM 0 HE ARG A 15 2.631 20.793 1.268 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.072 22.756 0.104 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.448 24.195 0.988 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.283 22.649 2.396 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.335 24.135 2.276 1.00 0.00 H new ATOM 235 N VAL A 16 2.204 15.275 0.620 1.00 0.00 N ATOM 236 CA VAL A 16 3.224 14.778 1.542 1.00 0.00 C ATOM 237 C VAL A 16 4.063 13.684 0.886 1.00 0.00 C ATOM 238 O VAL A 16 3.759 13.241 -0.221 1.00 0.00 O ATOM 239 CB VAL A 16 2.622 14.215 2.856 1.00 0.00 C ATOM 240 CG1 VAL A 16 3.554 14.503 4.021 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.230 14.776 3.139 1.00 0.00 C ATOM 0 H VAL A 16 1.348 14.721 0.596 1.00 0.00 H new ATOM 0 HA VAL A 16 3.847 15.637 1.790 1.00 0.00 H new ATOM 0 HB VAL A 16 2.516 13.137 2.733 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.123 14.104 4.939 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.520 14.032 3.839 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.689 15.580 4.122 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.849 14.353 4.069 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.286 15.861 3.230 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.559 14.515 2.320 1.00 0.00 H new ATOM 251 N ARG A 17 5.108 13.243 1.580 1.00 0.00 N ATOM 252 CA ARG A 17 5.983 12.185 1.073 1.00 0.00 C ATOM 253 C ARG A 17 6.076 11.054 2.091 1.00 0.00 C ATOM 254 O ARG A 17 6.789 11.161 3.089 1.00 0.00 O ATOM 255 CB ARG A 17 7.379 12.737 0.773 1.00 0.00 C ATOM 256 CG ARG A 17 7.385 13.839 -0.274 1.00 0.00 C ATOM 257 CD ARG A 17 8.309 14.979 0.123 1.00 0.00 C ATOM 258 NE ARG A 17 8.889 15.644 -1.042 1.00 0.00 N ATOM 259 CZ ARG A 17 8.864 16.961 -1.243 1.00 0.00 C ATOM 260 NH1 ARG A 17 8.284 17.771 -0.365 1.00 0.00 N ATOM 261 NH2 ARG A 17 9.425 17.470 -2.331 1.00 0.00 N ATOM 0 H ARG A 17 5.372 13.602 2.498 1.00 0.00 H new ATOM 0 HA ARG A 17 5.558 11.798 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.815 13.121 1.695 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.018 11.922 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.702 13.429 -1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.373 14.220 -0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.754 15.706 0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.108 14.594 0.756 1.00 0.00 H new ATOM 0 HE ARG A 17 9.342 15.062 -1.747 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.851 17.387 0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.272 18.777 -0.530 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.873 16.854 -3.010 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.409 18.477 -2.490 1.00 0.00 H new ATOM 275 N ILE A 18 5.338 9.975 1.840 1.00 0.00 N ATOM 276 CA ILE A 18 5.314 8.833 2.745 1.00 0.00 C ATOM 277 C ILE A 18 5.673 7.537 2.020 1.00 0.00 C ATOM 278 O ILE A 18 5.265 7.319 0.882 1.00 0.00 O ATOM 279 CB ILE A 18 3.912 8.692 3.369 1.00 0.00 C ATOM 280 CG1 ILE A 18 3.502 9.998 4.059 1.00 0.00 C ATOM 281 CG2 ILE A 18 3.860 7.521 4.336 1.00 0.00 C ATOM 282 CD1 ILE A 18 2.353 9.843 5.034 1.00 0.00 C ATOM 0 H ILE A 18 4.748 9.870 1.015 1.00 0.00 H new ATOM 0 HA ILE A 18 6.056 9.009 3.524 1.00 0.00 H new ATOM 0 HB ILE A 18 3.199 8.489 2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.364 10.403 4.590 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.224 10.728 3.298 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.859 7.445 4.762 1.00 0.00 H new ATOM 0 HG22 ILE A 18 4.100 6.600 3.805 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.584 7.677 5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.122 10.810 5.481 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.476 9.468 4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.633 9.139 5.818 1.00 0.00 H new ATOM 294 N ILE A 19 6.433 6.673 2.686 1.00 0.00 N ATOM 295 CA ILE A 19 6.826 5.397 2.107 1.00 0.00 C ATOM 296 C ILE A 19 5.927 4.283 2.633 1.00 0.00 C ATOM 297 O ILE A 19 6.229 3.656 3.649 1.00 0.00 O ATOM 298 CB ILE A 19 8.292 5.058 2.446 1.00 0.00 C ATOM 299 CG1 ILE A 19 9.237 6.123 1.888 1.00 0.00 C ATOM 300 CG2 ILE A 19 8.664 3.679 1.915 1.00 0.00 C ATOM 301 CD1 ILE A 19 9.738 7.087 2.940 1.00 0.00 C ATOM 0 H ILE A 19 6.788 6.836 3.628 1.00 0.00 H new ATOM 0 HA ILE A 19 6.724 5.480 1.025 1.00 0.00 H new ATOM 0 HB ILE A 19 8.395 5.045 3.531 1.00 0.00 H new ATOM 0 HG12 ILE A 19 10.090 5.632 1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.722 6.683 1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.702 3.461 2.165 1.00 0.00 H new ATOM 0 HG22 ILE A 19 8.016 2.928 2.367 1.00 0.00 H new ATOM 0 HG23 ILE A 19 8.540 3.661 0.832 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.403 7.816 2.478 1.00 0.00 H new ATOM 0 HD12 ILE A 19 8.892 7.604 3.393 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.281 6.537 3.709 1.00 0.00 H new ATOM 313 N ARG A 20 4.819 4.046 1.944 1.00 0.00 N ATOM 314 CA ARG A 20 3.876 3.013 2.360 1.00 0.00 C ATOM 315 C ARG A 20 4.070 1.727 1.559 1.00 0.00 C ATOM 316 O ARG A 20 4.867 1.687 0.623 1.00 0.00 O ATOM 317 CB ARG A 20 2.443 3.521 2.229 1.00 0.00 C ATOM 318 CG ARG A 20 2.147 4.707 3.135 1.00 0.00 C ATOM 319 CD ARG A 20 2.254 4.332 4.606 1.00 0.00 C ATOM 320 NE ARG A 20 3.563 4.660 5.172 1.00 0.00 N ATOM 321 CZ ARG A 20 3.745 5.417 6.255 1.00 0.00 C ATOM 322 NH1 ARG A 20 2.712 5.960 6.888 1.00 0.00 N ATOM 323 NH2 ARG A 20 4.973 5.643 6.704 1.00 0.00 N ATOM 0 H ARG A 20 4.551 4.551 1.099 1.00 0.00 H new ATOM 0 HA ARG A 20 4.070 2.780 3.407 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.258 3.807 1.194 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.753 2.710 2.464 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.843 5.516 2.914 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.145 5.083 2.927 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.478 4.852 5.168 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.069 3.264 4.720 1.00 0.00 H new ATOM 0 HE ARG A 20 4.390 4.285 4.708 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.764 5.800 6.547 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.866 6.537 7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.775 5.238 6.221 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.115 6.222 7.532 1.00 0.00 H new ATOM 337 N TYR A 21 3.356 0.670 1.955 1.00 0.00 N ATOM 338 CA TYR A 21 3.470 -0.628 1.298 1.00 0.00 C ATOM 339 C TYR A 21 2.169 -1.026 0.599 1.00 0.00 C ATOM 340 O TYR A 21 1.088 -0.580 0.979 1.00 0.00 O ATOM 341 CB TYR A 21 3.842 -1.683 2.339 1.00 0.00 C ATOM 342 CG TYR A 21 5.236 -1.521 2.900 1.00 0.00 C ATOM 343 CD1 TYR A 21 5.472 -0.704 3.999 1.00 0.00 C ATOM 344 CD2 TYR A 21 6.314 -2.189 2.336 1.00 0.00 C ATOM 345 CE1 TYR A 21 6.744 -0.559 4.519 1.00 0.00 C ATOM 346 CE2 TYR A 21 7.588 -2.047 2.850 1.00 0.00 C ATOM 347 CZ TYR A 21 7.798 -1.232 3.942 1.00 0.00 C ATOM 348 OH TYR A 21 9.066 -1.089 4.461 1.00 0.00 O ATOM 0 H TYR A 21 2.692 0.691 2.729 1.00 0.00 H new ATOM 0 HA TYR A 21 4.245 -0.559 0.535 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.124 -1.641 3.158 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.754 -2.672 1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.648 -0.174 4.454 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.154 -2.830 1.482 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.911 0.079 5.374 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.416 -2.572 2.398 1.00 0.00 H new ATOM 0 HH TYR A 21 9.695 -1.631 3.941 1.00 0.00 H new ATOM 358 N PHE A 22 2.286 -1.880 -0.418 1.00 0.00 N ATOM 359 CA PHE A 22 1.124 -2.358 -1.169 1.00 0.00 C ATOM 360 C PHE A 22 1.413 -3.718 -1.791 1.00 0.00 C ATOM 361 O PHE A 22 2.532 -4.214 -1.715 1.00 0.00 O ATOM 362 CB PHE A 22 0.748 -1.369 -2.275 1.00 0.00 C ATOM 363 CG PHE A 22 1.710 -1.375 -3.436 1.00 0.00 C ATOM 364 CD1 PHE A 22 2.978 -0.832 -3.306 1.00 0.00 C ATOM 365 CD2 PHE A 22 1.349 -1.945 -4.647 1.00 0.00 C ATOM 366 CE1 PHE A 22 3.867 -0.855 -4.364 1.00 0.00 C ATOM 367 CE2 PHE A 22 2.235 -1.971 -5.708 1.00 0.00 C ATOM 368 CZ PHE A 22 3.496 -1.426 -5.566 1.00 0.00 C ATOM 0 H PHE A 22 3.177 -2.256 -0.742 1.00 0.00 H new ATOM 0 HA PHE A 22 0.291 -2.448 -0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.251 -1.606 -2.640 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.704 -0.364 -1.854 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.275 -0.386 -2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.364 -2.374 -4.763 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.852 -0.427 -4.251 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.941 -2.417 -6.647 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.191 -1.446 -6.393 1.00 0.00 H new ATOM 378 N TYR A 23 0.399 -4.299 -2.424 1.00 0.00 N ATOM 379 CA TYR A 23 0.540 -5.601 -3.084 1.00 0.00 C ATOM 380 C TYR A 23 0.634 -5.424 -4.599 1.00 0.00 C ATOM 381 O TYR A 23 -0.382 -5.291 -5.281 1.00 0.00 O ATOM 382 CB TYR A 23 -0.649 -6.510 -2.745 1.00 0.00 C ATOM 383 CG TYR A 23 -0.616 -7.831 -3.478 1.00 0.00 C ATOM 384 CD1 TYR A 23 0.270 -8.835 -3.101 1.00 0.00 C ATOM 385 CD2 TYR A 23 -1.458 -8.071 -4.557 1.00 0.00 C ATOM 386 CE1 TYR A 23 0.310 -10.040 -3.776 1.00 0.00 C ATOM 387 CE2 TYR A 23 -1.421 -9.273 -5.237 1.00 0.00 C ATOM 388 CZ TYR A 23 -0.535 -10.254 -4.843 1.00 0.00 C ATOM 389 OH TYR A 23 -0.495 -11.452 -5.519 1.00 0.00 O ATOM 0 H TYR A 23 -0.533 -3.891 -2.496 1.00 0.00 H new ATOM 0 HA TYR A 23 1.456 -6.067 -2.721 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.660 -6.698 -1.671 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.576 -5.990 -2.987 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.937 -8.670 -2.268 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.153 -7.305 -4.869 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.001 -10.811 -3.468 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -2.083 -9.444 -6.073 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.155 -11.441 -6.243 1.00 0.00 H new ATOM 399 N ASN A 24 1.856 -5.431 -5.122 1.00 0.00 N ATOM 400 CA ASN A 24 2.075 -5.272 -6.554 1.00 0.00 C ATOM 401 C ASN A 24 1.557 -6.493 -7.313 1.00 0.00 C ATOM 402 O ASN A 24 1.998 -7.618 -7.076 1.00 0.00 O ATOM 403 CB ASN A 24 3.564 -5.049 -6.829 1.00 0.00 C ATOM 404 CG ASN A 24 3.828 -4.534 -8.231 1.00 0.00 C ATOM 405 OD1 ASN A 24 3.350 -5.096 -9.214 1.00 0.00 O ATOM 406 ND2 ASN A 24 4.593 -3.453 -8.326 1.00 0.00 N ATOM 0 H ASN A 24 2.709 -5.545 -4.575 1.00 0.00 H new ATOM 0 HA ASN A 24 1.522 -4.400 -6.904 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.961 -4.338 -6.104 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.101 -5.986 -6.683 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.805 -3.057 -9.242 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.969 -3.019 -7.483 1.00 0.00 H new ATOM 413 N ALA A 25 0.604 -6.267 -8.219 1.00 0.00 N ATOM 414 CA ALA A 25 0.010 -7.352 -9.001 1.00 0.00 C ATOM 415 C ALA A 25 0.846 -7.703 -10.233 1.00 0.00 C ATOM 416 O ALA A 25 0.410 -8.476 -11.086 1.00 0.00 O ATOM 417 CB ALA A 25 -1.406 -6.983 -9.415 1.00 0.00 C ATOM 0 H ALA A 25 0.227 -5.343 -8.429 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.015 -8.236 -8.364 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.839 -7.797 -9.996 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.012 -6.810 -8.525 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.384 -6.077 -10.020 1.00 0.00 H new ATOM 423 N LYS A 26 2.052 -7.154 -10.309 1.00 0.00 N ATOM 424 CA LYS A 26 2.958 -7.425 -11.421 1.00 0.00 C ATOM 425 C LYS A 26 4.089 -8.312 -10.932 1.00 0.00 C ATOM 426 O LYS A 26 4.512 -9.245 -11.613 1.00 0.00 O ATOM 427 CB LYS A 26 3.518 -6.119 -11.989 1.00 0.00 C ATOM 428 CG LYS A 26 2.465 -5.039 -12.177 1.00 0.00 C ATOM 429 CD LYS A 26 3.058 -3.780 -12.794 1.00 0.00 C ATOM 430 CE LYS A 26 3.140 -2.650 -11.782 1.00 0.00 C ATOM 431 NZ LYS A 26 3.625 -1.384 -12.398 1.00 0.00 N ATOM 0 H LYS A 26 2.428 -6.514 -9.609 1.00 0.00 H new ATOM 0 HA LYS A 26 2.411 -7.932 -12.216 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.295 -5.746 -11.322 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.993 -6.323 -12.949 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.666 -5.416 -12.815 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.016 -4.796 -11.214 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.054 -3.997 -13.180 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.449 -3.467 -13.642 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.157 -2.485 -11.342 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.808 -2.938 -10.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.666 -0.639 -11.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.574 -1.533 -12.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.974 -1.095 -13.155 1.00 0.00 H new ATOM 445 N ALA A 27 4.545 -8.022 -9.721 1.00 0.00 N ATOM 446 CA ALA A 27 5.602 -8.793 -9.090 1.00 0.00 C ATOM 447 C ALA A 27 5.005 -9.784 -8.095 1.00 0.00 C ATOM 448 O ALA A 27 5.684 -10.700 -7.634 1.00 0.00 O ATOM 449 CB ALA A 27 6.592 -7.869 -8.397 1.00 0.00 C ATOM 0 H ALA A 27 4.194 -7.251 -9.153 1.00 0.00 H new ATOM 0 HA ALA A 27 6.137 -9.351 -9.859 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.378 -8.462 -7.929 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.035 -7.194 -9.130 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.074 -7.287 -7.635 1.00 0.00 H new ATOM 455 N GLY A 28 3.721 -9.598 -7.776 1.00 0.00 N ATOM 456 CA GLY A 28 3.049 -10.477 -6.863 1.00 0.00 C ATOM 457 C GLY A 28 3.492 -10.323 -5.424 1.00 0.00 C ATOM 458 O GLY A 28 3.014 -11.031 -4.538 1.00 0.00 O ATOM 0 H GLY A 28 3.142 -8.844 -8.145 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.976 -10.296 -6.924 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.217 -11.507 -7.176 1.00 0.00 H new ATOM 462 N LEU A 29 4.407 -9.404 -5.199 1.00 0.00 N ATOM 463 CA LEU A 29 4.930 -9.151 -3.859 1.00 0.00 C ATOM 464 C LEU A 29 4.547 -7.757 -3.372 1.00 0.00 C ATOM 465 O LEU A 29 4.050 -6.933 -4.140 1.00 0.00 O ATOM 466 CB LEU A 29 6.453 -9.309 -3.835 1.00 0.00 C ATOM 467 CG LEU A 29 7.195 -8.716 -5.034 1.00 0.00 C ATOM 468 CD1 LEU A 29 7.602 -7.278 -4.751 1.00 0.00 C ATOM 469 CD2 LEU A 29 8.415 -9.560 -5.371 1.00 0.00 C ATOM 0 H LEU A 29 4.810 -8.813 -5.926 1.00 0.00 H new ATOM 0 HA LEU A 29 4.486 -9.886 -3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.835 -8.843 -2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.690 -10.371 -3.772 1.00 0.00 H new ATOM 0 HG LEU A 29 6.524 -8.719 -5.893 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.129 -6.872 -5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.712 -6.680 -4.555 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.257 -7.250 -3.880 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.933 -9.126 -6.226 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.088 -9.585 -4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.100 -10.574 -5.615 1.00 0.00 H new ATOM 481 N CYS A 30 4.786 -7.498 -2.088 1.00 0.00 N ATOM 482 CA CYS A 30 4.467 -6.209 -1.500 1.00 0.00 C ATOM 483 C CYS A 30 5.610 -5.219 -1.704 1.00 0.00 C ATOM 484 O CYS A 30 6.742 -5.470 -1.290 1.00 0.00 O ATOM 485 CB CYS A 30 4.171 -6.374 -0.009 1.00 0.00 C ATOM 486 SG CYS A 30 2.398 -6.563 0.390 1.00 0.00 S ATOM 0 H CYS A 30 5.200 -8.167 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 30 3.582 -5.813 -1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.710 -7.246 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.561 -5.507 0.525 1.00 0.00 H new ATOM 491 N GLN A 31 5.306 -4.093 -2.342 1.00 0.00 N ATOM 492 CA GLN A 31 6.310 -3.069 -2.602 1.00 0.00 C ATOM 493 C GLN A 31 5.929 -1.745 -1.944 1.00 0.00 C ATOM 494 O GLN A 31 4.835 -1.603 -1.398 1.00 0.00 O ATOM 495 CB GLN A 31 6.494 -2.877 -4.109 1.00 0.00 C ATOM 496 CG GLN A 31 6.899 -4.147 -4.842 1.00 0.00 C ATOM 497 CD GLN A 31 7.665 -3.862 -6.120 1.00 0.00 C ATOM 498 OE1 GLN A 31 7.264 -3.021 -6.923 1.00 0.00 O ATOM 499 NE2 GLN A 31 8.775 -4.566 -6.313 1.00 0.00 N ATOM 0 H GLN A 31 4.373 -3.867 -2.688 1.00 0.00 H new ATOM 0 HA GLN A 31 7.253 -3.403 -2.169 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.563 -2.503 -4.535 1.00 0.00 H new ATOM 0 HB3 GLN A 31 7.252 -2.112 -4.279 1.00 0.00 H new ATOM 0 HG2 GLN A 31 7.513 -4.762 -4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.006 -4.726 -5.079 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.070 -5.254 -5.620 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.332 -4.419 -7.154 1.00 0.00 H new ATOM 508 N THR A 32 6.845 -0.782 -1.994 1.00 0.00 N ATOM 509 CA THR A 32 6.619 0.530 -1.389 1.00 0.00 C ATOM 510 C THR A 32 6.259 1.590 -2.425 1.00 0.00 C ATOM 511 O THR A 32 6.405 1.379 -3.629 1.00 0.00 O ATOM 512 CB THR A 32 7.867 0.978 -0.628 1.00 0.00 C ATOM 513 OG1 THR A 32 8.947 1.189 -1.522 1.00 0.00 O ATOM 514 CG2 THR A 32 8.325 -0.017 0.417 1.00 0.00 C ATOM 0 H THR A 32 7.753 -0.884 -2.448 1.00 0.00 H new ATOM 0 HA THR A 32 5.776 0.426 -0.706 1.00 0.00 H new ATOM 0 HB THR A 32 7.581 1.901 -0.124 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.737 1.477 -1.019 1.00 0.00 H new ATOM 0 HG21 THR A 32 9.215 0.365 0.918 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.532 -0.166 1.150 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.559 -0.967 -0.063 1.00 0.00 H new ATOM 522 N PHE A 33 5.798 2.743 -1.937 1.00 0.00 N ATOM 523 CA PHE A 33 5.435 3.861 -2.808 1.00 0.00 C ATOM 524 C PHE A 33 5.403 5.179 -2.036 1.00 0.00 C ATOM 525 O PHE A 33 5.329 5.199 -0.804 1.00 0.00 O ATOM 526 CB PHE A 33 4.086 3.625 -3.484 1.00 0.00 C ATOM 527 CG PHE A 33 2.960 3.398 -2.519 1.00 0.00 C ATOM 528 CD1 PHE A 33 2.968 2.307 -1.672 1.00 0.00 C ATOM 529 CD2 PHE A 33 1.899 4.283 -2.458 1.00 0.00 C ATOM 530 CE1 PHE A 33 1.938 2.102 -0.780 1.00 0.00 C ATOM 531 CE2 PHE A 33 0.865 4.081 -1.567 1.00 0.00 C ATOM 532 CZ PHE A 33 0.885 2.990 -0.728 1.00 0.00 C ATOM 0 H PHE A 33 5.667 2.927 -0.942 1.00 0.00 H new ATOM 0 HA PHE A 33 6.203 3.927 -3.578 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.848 4.485 -4.111 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.167 2.762 -4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.790 1.607 -1.709 1.00 0.00 H new ATOM 0 HD2 PHE A 33 1.880 5.141 -3.114 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.956 1.246 -0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 33 0.041 4.778 -1.528 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.077 2.830 -0.030 1.00 0.00 H new ATOM 542 N VAL A 34 5.462 6.277 -2.786 1.00 0.00 N ATOM 543 CA VAL A 34 5.453 7.621 -2.218 1.00 0.00 C ATOM 544 C VAL A 34 4.029 8.108 -1.970 1.00 0.00 C ATOM 545 O VAL A 34 3.524 8.979 -2.680 1.00 0.00 O ATOM 546 CB VAL A 34 6.170 8.620 -3.148 1.00 0.00 C ATOM 547 CG1 VAL A 34 6.288 9.987 -2.487 1.00 0.00 C ATOM 548 CG2 VAL A 34 7.543 8.093 -3.551 1.00 0.00 C ATOM 0 H VAL A 34 5.517 6.259 -3.804 1.00 0.00 H new ATOM 0 HA VAL A 34 5.983 7.568 -1.267 1.00 0.00 H new ATOM 0 HB VAL A 34 5.571 8.732 -4.051 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.797 10.675 -3.162 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.292 10.370 -2.262 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.859 9.896 -1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 34 8.031 8.814 -4.207 1.00 0.00 H new ATOM 0 HG22 VAL A 34 8.152 7.944 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.429 7.144 -4.075 1.00 0.00 H new ATOM 558 N TYR A 35 3.396 7.551 -0.948 1.00 0.00 N ATOM 559 CA TYR A 35 2.030 7.925 -0.588 1.00 0.00 C ATOM 560 C TYR A 35 1.991 9.328 0.007 1.00 0.00 C ATOM 561 O TYR A 35 2.934 9.755 0.670 1.00 0.00 O ATOM 562 CB TYR A 35 1.462 6.911 0.411 1.00 0.00 C ATOM 563 CG TYR A 35 0.376 7.455 1.316 1.00 0.00 C ATOM 564 CD1 TYR A 35 -0.775 7.987 0.792 1.00 0.00 C ATOM 565 CD2 TYR A 35 0.511 7.423 2.689 1.00 0.00 C ATOM 566 CE1 TYR A 35 -1.780 8.467 1.610 1.00 0.00 C ATOM 567 CE2 TYR A 35 -0.480 7.901 3.518 1.00 0.00 C ATOM 568 CZ TYR A 35 -1.627 8.417 2.972 1.00 0.00 C ATOM 569 OH TYR A 35 -2.633 8.875 3.790 1.00 0.00 O ATOM 0 H TYR A 35 3.806 6.835 -0.349 1.00 0.00 H new ATOM 0 HA TYR A 35 1.419 7.922 -1.491 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.063 6.061 -0.142 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.277 6.535 1.029 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.898 8.031 -0.280 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.412 7.015 3.123 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.681 8.879 1.179 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.354 7.870 4.590 1.00 0.00 H new ATOM 0 HH TYR A 35 -2.367 8.768 4.727 1.00 0.00 H new ATOM 579 N GLY A 36 0.891 10.035 -0.217 1.00 0.00 N ATOM 580 CA GLY A 36 0.759 11.369 0.326 1.00 0.00 C ATOM 581 C GLY A 36 0.313 11.372 1.777 1.00 0.00 C ATOM 582 O GLY A 36 1.143 11.348 2.685 1.00 0.00 O ATOM 0 H GLY A 36 0.093 9.709 -0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.715 11.886 0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.040 11.930 -0.271 1.00 0.00 H new ATOM 586 N GLY A 37 -1.000 11.395 1.991 1.00 0.00 N ATOM 587 CA GLY A 37 -1.545 11.423 3.330 1.00 0.00 C ATOM 588 C GLY A 37 -2.949 11.994 3.374 1.00 0.00 C ATOM 589 O GLY A 37 -3.265 12.810 4.240 1.00 0.00 O ATOM 0 H GLY A 37 -1.700 11.395 1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.555 10.411 3.736 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.894 12.018 3.971 1.00 0.00 H new ATOM 593 N CYS A 38 -3.786 11.597 2.419 1.00 0.00 N ATOM 594 CA CYS A 38 -5.151 12.109 2.346 1.00 0.00 C ATOM 595 C CYS A 38 -6.194 11.009 2.563 1.00 0.00 C ATOM 596 O CYS A 38 -6.855 10.576 1.619 1.00 0.00 O ATOM 597 CB CYS A 38 -5.382 12.781 0.991 1.00 0.00 C ATOM 598 SG CYS A 38 -4.953 14.555 0.940 1.00 0.00 S ATOM 0 H CYS A 38 -3.545 10.926 1.689 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.270 12.837 3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.796 12.257 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.431 12.666 0.717 1.00 0.00 H new ATOM 603 N ARG A 39 -6.356 10.585 3.822 1.00 0.00 N ATOM 604 CA ARG A 39 -7.341 9.557 4.194 1.00 0.00 C ATOM 605 C ARG A 39 -6.805 8.135 4.018 1.00 0.00 C ATOM 606 O ARG A 39 -7.339 7.193 4.605 1.00 0.00 O ATOM 607 CB ARG A 39 -8.638 9.717 3.391 1.00 0.00 C ATOM 608 CG ARG A 39 -9.823 8.974 3.991 1.00 0.00 C ATOM 609 CD ARG A 39 -10.511 8.087 2.964 1.00 0.00 C ATOM 610 NE ARG A 39 -10.861 6.779 3.516 1.00 0.00 N ATOM 611 CZ ARG A 39 -12.110 6.348 3.696 1.00 0.00 C ATOM 612 NH1 ARG A 39 -13.146 7.120 3.386 1.00 0.00 N ATOM 613 NH2 ARG A 39 -12.323 5.140 4.197 1.00 0.00 N ATOM 0 H ARG A 39 -5.813 10.941 4.609 1.00 0.00 H new ATOM 0 HA ARG A 39 -7.548 9.707 5.254 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.883 10.777 3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.473 9.359 2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.484 8.365 4.829 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -10.539 9.693 4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.413 8.582 2.604 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.856 7.954 2.103 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.099 6.155 3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.991 8.054 3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.097 6.779 3.528 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.533 4.544 4.443 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.277 4.807 4.336 1.00 0.00 H new ATOM 627 N ALA A 40 -5.764 7.971 3.210 1.00 0.00 N ATOM 628 CA ALA A 40 -5.192 6.650 2.978 1.00 0.00 C ATOM 629 C ALA A 40 -6.212 5.724 2.306 1.00 0.00 C ATOM 630 O ALA A 40 -7.417 5.969 2.369 1.00 0.00 O ATOM 631 CB ALA A 40 -4.720 6.045 4.292 1.00 0.00 C ATOM 0 H ALA A 40 -5.302 8.729 2.708 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.338 6.759 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.295 5.059 4.106 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.962 6.689 4.738 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.565 5.953 4.975 1.00 0.00 H new ATOM 637 N LYS A 41 -5.724 4.658 1.670 1.00 0.00 N ATOM 638 CA LYS A 41 -6.598 3.695 0.994 1.00 0.00 C ATOM 639 C LYS A 41 -6.525 2.329 1.682 1.00 0.00 C ATOM 640 O LYS A 41 -5.976 2.210 2.776 1.00 0.00 O ATOM 641 CB LYS A 41 -6.204 3.561 -0.481 1.00 0.00 C ATOM 642 CG LYS A 41 -6.979 4.480 -1.414 1.00 0.00 C ATOM 643 CD LYS A 41 -8.444 4.086 -1.516 1.00 0.00 C ATOM 644 CE LYS A 41 -9.109 4.747 -2.713 1.00 0.00 C ATOM 645 NZ LYS A 41 -8.952 3.935 -3.951 1.00 0.00 N ATOM 0 H LYS A 41 -4.730 4.439 1.608 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.623 4.062 1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.139 3.771 -0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -6.357 2.528 -0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -6.904 5.507 -1.056 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -6.527 4.454 -2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -8.527 3.003 -1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -8.965 4.373 -0.603 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -10.169 4.892 -2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.677 5.735 -2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.681 4.555 -4.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -8.213 3.218 -3.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -9.852 3.464 -4.174 1.00 0.00 H new ATOM 659 N ARG A 42 -7.078 1.300 1.038 1.00 0.00 N ATOM 660 CA ARG A 42 -7.059 -0.049 1.604 1.00 0.00 C ATOM 661 C ARG A 42 -5.711 -0.716 1.355 1.00 0.00 C ATOM 662 O ARG A 42 -5.151 -1.359 2.244 1.00 0.00 O ATOM 663 CB ARG A 42 -8.177 -0.913 1.006 1.00 0.00 C ATOM 664 CG ARG A 42 -9.571 -0.518 1.470 1.00 0.00 C ATOM 665 CD ARG A 42 -10.325 0.246 0.394 1.00 0.00 C ATOM 666 NE ARG A 42 -10.241 1.691 0.591 1.00 0.00 N ATOM 667 CZ ARG A 42 -11.010 2.370 1.440 1.00 0.00 C ATOM 668 NH1 ARG A 42 -11.936 1.743 2.157 1.00 0.00 N ATOM 669 NH2 ARG A 42 -10.853 3.682 1.571 1.00 0.00 N ATOM 0 H ARG A 42 -7.541 1.374 0.132 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.222 0.041 2.678 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.133 -0.846 -0.081 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.998 -1.956 1.269 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.131 -1.413 1.742 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.496 0.096 2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -9.920 -0.011 -0.585 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.371 -0.060 0.397 1.00 0.00 H new ATOM 0 HE ARG A 42 -9.553 2.210 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.061 0.735 2.059 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.522 2.269 2.806 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -10.144 4.168 1.022 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.441 4.204 2.221 1.00 0.00 H new ATOM 683 N ASN A 43 -5.199 -0.574 0.137 1.00 0.00 N ATOM 684 CA ASN A 43 -3.920 -1.171 -0.214 1.00 0.00 C ATOM 685 C ASN A 43 -2.789 -0.175 -0.009 1.00 0.00 C ATOM 686 O ASN A 43 -2.067 0.178 -0.942 1.00 0.00 O ATOM 687 CB ASN A 43 -3.938 -1.678 -1.657 1.00 0.00 C ATOM 688 CG ASN A 43 -3.029 -2.875 -1.861 1.00 0.00 C ATOM 689 OD1 ASN A 43 -1.819 -2.792 -1.660 1.00 0.00 O ATOM 690 ND2 ASN A 43 -3.612 -3.999 -2.259 1.00 0.00 N ATOM 0 H ASN A 43 -5.648 -0.054 -0.617 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.749 -2.023 0.444 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -4.958 -1.949 -1.931 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.631 -0.874 -2.326 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.052 -4.838 -2.410 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.620 -4.024 -2.414 1.00 0.00 H new ATOM 697 N ASN A 44 -2.655 0.279 1.229 1.00 0.00 N ATOM 698 CA ASN A 44 -1.629 1.242 1.598 1.00 0.00 C ATOM 699 C ASN A 44 -1.245 1.063 3.068 1.00 0.00 C ATOM 700 O ASN A 44 -1.744 1.772 3.939 1.00 0.00 O ATOM 701 CB ASN A 44 -2.140 2.665 1.346 1.00 0.00 C ATOM 702 CG ASN A 44 -1.311 3.717 2.054 1.00 0.00 C ATOM 703 OD1 ASN A 44 -0.220 4.070 1.611 1.00 0.00 O ATOM 704 ND2 ASN A 44 -1.830 4.219 3.165 1.00 0.00 N ATOM 0 H ASN A 44 -3.253 -0.009 2.003 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.742 1.074 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.135 2.864 0.274 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.175 2.739 1.679 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -1.320 4.929 3.691 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -2.739 3.895 3.495 1.00 0.00 H new ATOM 711 N PHE A 45 -0.354 0.111 3.333 1.00 0.00 N ATOM 712 CA PHE A 45 0.088 -0.160 4.700 1.00 0.00 C ATOM 713 C PHE A 45 1.262 0.727 5.073 1.00 0.00 C ATOM 714 O PHE A 45 1.840 1.390 4.218 1.00 0.00 O ATOM 715 CB PHE A 45 0.478 -1.632 4.855 1.00 0.00 C ATOM 716 CG PHE A 45 -0.482 -2.557 4.169 1.00 0.00 C ATOM 717 CD1 PHE A 45 -1.606 -3.025 4.830 1.00 0.00 C ATOM 718 CD2 PHE A 45 -0.275 -2.936 2.854 1.00 0.00 C ATOM 719 CE1 PHE A 45 -2.506 -3.853 4.191 1.00 0.00 C ATOM 720 CE2 PHE A 45 -1.170 -3.769 2.210 1.00 0.00 C ATOM 721 CZ PHE A 45 -2.287 -4.227 2.878 1.00 0.00 C ATOM 0 H PHE A 45 0.075 -0.484 2.624 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.742 0.059 5.372 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.478 -1.784 4.448 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.524 -1.882 5.915 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.780 -2.739 5.857 1.00 0.00 H new ATOM 0 HD2 PHE A 45 0.596 -2.577 2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.380 -4.209 4.716 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -0.995 -4.061 1.185 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.989 -4.876 2.376 1.00 0.00 H new ATOM 731 N LYS A 46 1.609 0.731 6.354 1.00 0.00 N ATOM 732 CA LYS A 46 2.719 1.539 6.845 1.00 0.00 C ATOM 733 C LYS A 46 3.987 0.704 6.994 1.00 0.00 C ATOM 734 O LYS A 46 5.083 1.251 7.120 1.00 0.00 O ATOM 735 CB LYS A 46 2.364 2.166 8.193 1.00 0.00 C ATOM 736 CG LYS A 46 1.287 3.235 8.107 1.00 0.00 C ATOM 737 CD LYS A 46 0.337 3.160 9.290 1.00 0.00 C ATOM 738 CE LYS A 46 -0.980 3.856 8.989 1.00 0.00 C ATOM 739 NZ LYS A 46 -1.943 2.950 8.304 1.00 0.00 N ATOM 0 H LYS A 46 1.137 0.183 7.073 1.00 0.00 H new ATOM 0 HA LYS A 46 2.904 2.326 6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 46 2.030 1.381 8.872 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.263 2.603 8.628 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.752 4.220 8.073 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.726 3.115 7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.149 2.116 9.542 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.802 3.620 10.162 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.420 4.218 9.918 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.795 4.729 8.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.828 3.462 8.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.534 2.624 7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.140 2.129 8.912 1.00 0.00 H new ATOM 753 N SER A 47 3.840 -0.617 6.987 1.00 0.00 N ATOM 754 CA SER A 47 4.993 -1.498 7.135 1.00 0.00 C ATOM 755 C SER A 47 4.854 -2.756 6.289 1.00 0.00 C ATOM 756 O SER A 47 3.748 -3.195 5.973 1.00 0.00 O ATOM 757 CB SER A 47 5.185 -1.880 8.605 1.00 0.00 C ATOM 758 OG SER A 47 4.030 -1.573 9.367 1.00 0.00 O ATOM 0 H SER A 47 2.946 -1.096 6.882 1.00 0.00 H new ATOM 0 HA SER A 47 5.869 -0.952 6.784 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.402 -2.945 8.682 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.045 -1.349 9.013 1.00 0.00 H new ATOM 0 HG SER A 47 4.177 -1.828 10.302 1.00 0.00 H new ATOM 764 N ALA A 48 5.993 -3.339 5.935 1.00 0.00 N ATOM 765 CA ALA A 48 6.010 -4.554 5.139 1.00 0.00 C ATOM 766 C ALA A 48 5.296 -5.681 5.874 1.00 0.00 C ATOM 767 O ALA A 48 4.737 -6.584 5.253 1.00 0.00 O ATOM 768 CB ALA A 48 7.442 -4.949 4.808 1.00 0.00 C ATOM 0 H ALA A 48 6.916 -2.987 6.188 1.00 0.00 H new ATOM 0 HA ALA A 48 5.481 -4.367 4.205 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.439 -5.861 4.211 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.919 -4.148 4.244 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.995 -5.121 5.732 1.00 0.00 H new ATOM 774 N GLU A 49 5.315 -5.616 7.203 1.00 0.00 N ATOM 775 CA GLU A 49 4.662 -6.626 8.022 1.00 0.00 C ATOM 776 C GLU A 49 3.149 -6.528 7.881 1.00 0.00 C ATOM 777 O GLU A 49 2.465 -7.539 7.742 1.00 0.00 O ATOM 778 CB GLU A 49 5.064 -6.473 9.490 1.00 0.00 C ATOM 779 CG GLU A 49 6.364 -7.179 9.842 1.00 0.00 C ATOM 780 CD GLU A 49 6.299 -8.672 9.594 1.00 0.00 C ATOM 781 OE1 GLU A 49 5.669 -9.382 10.406 1.00 0.00 O ATOM 782 OE2 GLU A 49 6.878 -9.133 8.587 1.00 0.00 O ATOM 0 H GLU A 49 5.775 -4.875 7.732 1.00 0.00 H new ATOM 0 HA GLU A 49 4.984 -7.607 7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.162 -5.413 9.723 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.265 -6.865 10.120 1.00 0.00 H new ATOM 0 HG2 GLU A 49 7.176 -6.751 9.254 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.600 -6.998 10.891 1.00 0.00 H new ATOM 789 N ASP A 50 2.631 -5.304 7.899 1.00 0.00 N ATOM 790 CA ASP A 50 1.200 -5.086 7.748 1.00 0.00 C ATOM 791 C ASP A 50 0.763 -5.573 6.373 1.00 0.00 C ATOM 792 O ASP A 50 -0.260 -6.245 6.226 1.00 0.00 O ATOM 793 CB ASP A 50 0.859 -3.603 7.922 1.00 0.00 C ATOM 794 CG ASP A 50 0.896 -3.165 9.373 1.00 0.00 C ATOM 795 OD1 ASP A 50 1.514 -3.878 10.192 1.00 0.00 O ATOM 796 OD2 ASP A 50 0.307 -2.110 9.692 1.00 0.00 O ATOM 0 H ASP A 50 3.180 -4.452 8.016 1.00 0.00 H new ATOM 0 HA ASP A 50 0.668 -5.646 8.518 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.563 -3.002 7.346 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.133 -3.411 7.513 1.00 0.00 H new ATOM 801 N CYS A 51 1.574 -5.249 5.370 1.00 0.00 N ATOM 802 CA CYS A 51 1.312 -5.666 4.000 1.00 0.00 C ATOM 803 C CYS A 51 1.275 -7.181 3.934 1.00 0.00 C ATOM 804 O CYS A 51 0.260 -7.784 3.591 1.00 0.00 O ATOM 805 CB CYS A 51 2.420 -5.147 3.084 1.00 0.00 C ATOM 806 SG CYS A 51 1.909 -4.845 1.360 1.00 0.00 S ATOM 0 H CYS A 51 2.423 -4.695 5.484 1.00 0.00 H new ATOM 0 HA CYS A 51 0.354 -5.260 3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.811 -4.218 3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.239 -5.866 3.085 1.00 0.00 H new ATOM 811 N LEU A 52 2.401 -7.790 4.290 1.00 0.00 N ATOM 812 CA LEU A 52 2.512 -9.242 4.292 1.00 0.00 C ATOM 813 C LEU A 52 1.387 -9.854 5.118 1.00 0.00 C ATOM 814 O LEU A 52 0.866 -10.919 4.794 1.00 0.00 O ATOM 815 CB LEU A 52 3.868 -9.679 4.847 1.00 0.00 C ATOM 816 CG LEU A 52 5.061 -9.448 3.914 1.00 0.00 C ATOM 817 CD1 LEU A 52 6.357 -9.850 4.602 1.00 0.00 C ATOM 818 CD2 LEU A 52 4.885 -10.221 2.615 1.00 0.00 C ATOM 0 H LEU A 52 3.248 -7.301 4.580 1.00 0.00 H new ATOM 0 HA LEU A 52 2.430 -9.594 3.264 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.049 -9.146 5.781 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.818 -10.740 5.090 1.00 0.00 H new ATOM 0 HG LEU A 52 5.110 -8.386 3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.195 -9.680 3.927 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.491 -9.253 5.504 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.315 -10.906 4.869 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.743 -10.043 1.967 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.809 -11.286 2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.976 -9.888 2.114 1.00 0.00 H new ATOM 830 N ARG A 53 1.002 -9.160 6.180 1.00 0.00 N ATOM 831 CA ARG A 53 -0.076 -9.630 7.032 1.00 0.00 C ATOM 832 C ARG A 53 -1.384 -9.627 6.254 1.00 0.00 C ATOM 833 O ARG A 53 -2.263 -10.455 6.490 1.00 0.00 O ATOM 834 CB ARG A 53 -0.205 -8.748 8.278 1.00 0.00 C ATOM 835 CG ARG A 53 0.433 -9.350 9.518 1.00 0.00 C ATOM 836 CD ARG A 53 0.053 -8.576 10.771 1.00 0.00 C ATOM 837 NE ARG A 53 1.137 -7.712 11.231 1.00 0.00 N ATOM 838 CZ ARG A 53 1.065 -6.946 12.317 1.00 0.00 C ATOM 839 NH1 ARG A 53 -0.038 -6.930 13.055 1.00 0.00 N ATOM 840 NH2 ARG A 53 2.098 -6.190 12.667 1.00 0.00 N ATOM 0 H ARG A 53 1.419 -8.275 6.469 1.00 0.00 H new ATOM 0 HA ARG A 53 0.151 -10.647 7.353 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.254 -7.780 8.077 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.261 -8.565 8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.120 -10.389 9.622 1.00 0.00 H new ATOM 0 HG3 ARG A 53 1.517 -9.353 9.406 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.831 -7.972 10.569 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.213 -9.276 11.563 1.00 0.00 H new ATOM 0 HE ARG A 53 2.000 -7.695 10.688 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.837 -7.507 12.791 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.087 -6.341 13.886 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.948 -6.196 12.104 1.00 0.00 H new ATOM 0 HH22 ARG A 53 2.042 -5.603 13.499 1.00 0.00 H new ATOM 854 N THR A 54 -1.504 -8.682 5.323 1.00 0.00 N ATOM 855 CA THR A 54 -2.706 -8.559 4.510 1.00 0.00 C ATOM 856 C THR A 54 -2.684 -9.497 3.305 1.00 0.00 C ATOM 857 O THR A 54 -3.580 -10.325 3.144 1.00 0.00 O ATOM 858 CB THR A 54 -2.870 -7.114 4.051 1.00 0.00 C ATOM 859 OG1 THR A 54 -2.788 -6.242 5.161 1.00 0.00 O ATOM 860 CG2 THR A 54 -4.189 -6.852 3.358 1.00 0.00 C ATOM 0 H THR A 54 -0.782 -7.992 5.115 1.00 0.00 H new ATOM 0 HA THR A 54 -3.556 -8.848 5.128 1.00 0.00 H new ATOM 0 HB THR A 54 -2.066 -6.935 3.337 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.356 -5.406 4.889 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.241 -5.806 3.057 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.269 -7.487 2.476 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.009 -7.074 4.041 1.00 0.00 H new ATOM 868 N CYS A 55 -1.680 -9.354 2.440 1.00 0.00 N ATOM 869 CA CYS A 55 -1.594 -10.182 1.246 1.00 0.00 C ATOM 870 C CYS A 55 -0.217 -10.822 1.082 1.00 0.00 C ATOM 871 O CYS A 55 0.240 -11.042 -0.040 1.00 0.00 O ATOM 872 CB CYS A 55 -1.913 -9.325 0.029 1.00 0.00 C ATOM 873 SG CYS A 55 -3.294 -9.951 -0.977 1.00 0.00 S ATOM 0 H CYS A 55 -0.923 -8.678 2.545 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.315 -10.994 1.345 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -2.148 -8.314 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.023 -9.256 -0.597 1.00 0.00 H new