USER MOD reduce.3.24.130724 H: found=0, std=0, add=403, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 403 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -121:sc= -0.0373 (180deg=-2.14!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc=-0.000487 X(o=-0.00049,f=0) USER MOD Single : A 11 TYR OH : rot 165:sc= -2.01 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.438 K(o=-0.44,f=-0.98) USER MOD Single : A 23 ASN : amide:sc= -2.54 K(o=-2.5,f=-5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -141:sc= -0.0172 (180deg=-0.102) USER MOD Single : A 31 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.53) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.188 X(o=-0.19,f=-0.06) USER MOD Single : A 46 GLN : amide:sc= -0.248 K(o=-0.25,f=-2.6) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -17.809 4.141 3.667 1.00 74.33 N ATOM 2 CA ASP A 2 -16.949 5.039 2.904 1.00 73.43 C ATOM 3 C ASP A 2 -15.528 5.033 3.459 1.00 34.33 C ATOM 4 O ASP A 2 -15.306 5.357 4.625 1.00 4.21 O ATOM 5 CB ASP A 2 -17.513 6.460 2.926 1.00 11.12 C ATOM 6 CG ASP A 2 -18.900 6.544 2.319 1.00 21.45 C ATOM 7 OD1 ASP A 2 -19.415 5.498 1.873 1.00 74.11 O ATOM 8 OD2 ASP A 2 -19.469 7.655 2.290 1.00 33.24 O ATOM 0 HA ASP A 2 -16.918 4.685 1.874 1.00 73.43 H new ATOM 0 HB2 ASP A 2 -17.548 6.818 3.955 1.00 11.12 H new ATOM 0 HB3 ASP A 2 -16.841 7.123 2.381 1.00 11.12 H new ATOM 13 N CYS A 3 -14.572 4.660 2.616 1.00 43.12 N ATOM 14 CA CYS A 3 -13.172 4.609 3.021 1.00 22.45 C ATOM 15 C CYS A 3 -12.294 5.386 2.045 1.00 52.03 C ATOM 16 O CYS A 3 -12.760 5.842 1.001 1.00 52.02 O ATOM 17 CB CYS A 3 -12.697 3.158 3.108 1.00 22.55 C ATOM 18 SG CYS A 3 -13.894 2.028 3.890 1.00 1.23 S ATOM 0 H CYS A 3 -14.741 4.388 1.647 1.00 43.12 H new ATOM 0 HA CYS A 3 -13.088 5.071 4.004 1.00 22.45 H new ATOM 0 HB2 CYS A 3 -12.477 2.798 2.103 1.00 22.55 H new ATOM 0 HB3 CYS A 3 -11.763 3.126 3.669 1.00 22.55 H new ATOM 23 N LYS A 4 -11.020 5.533 2.391 1.00 23.53 N ATOM 24 CA LYS A 4 -10.074 6.251 1.546 1.00 43.30 C ATOM 25 C LYS A 4 -8.850 5.393 1.244 1.00 34.32 C ATOM 26 O LYS A 4 -8.493 4.509 2.025 1.00 51.33 O ATOM 27 CB LYS A 4 -9.642 7.554 2.223 1.00 23.44 C ATOM 28 CG LYS A 4 -9.339 7.398 3.704 1.00 42.22 C ATOM 29 CD LYS A 4 -8.923 8.719 4.330 1.00 13.24 C ATOM 30 CE LYS A 4 -10.133 9.537 4.758 1.00 44.22 C ATOM 31 NZ LYS A 4 -9.738 10.742 5.540 1.00 70.02 N ATOM 0 H LYS A 4 -10.618 5.164 3.253 1.00 23.53 H new ATOM 0 HA LYS A 4 -10.572 6.484 0.605 1.00 43.30 H new ATOM 0 HB2 LYS A 4 -8.756 7.940 1.718 1.00 23.44 H new ATOM 0 HB3 LYS A 4 -10.429 8.297 2.098 1.00 23.44 H new ATOM 0 HG2 LYS A 4 -10.219 7.012 4.218 1.00 42.22 H new ATOM 0 HG3 LYS A 4 -8.544 6.664 3.838 1.00 42.22 H new ATOM 0 HD2 LYS A 4 -8.286 8.529 5.194 1.00 13.24 H new ATOM 0 HD3 LYS A 4 -8.330 9.291 3.616 1.00 13.24 H new ATOM 0 HE2 LYS A 4 -10.694 9.844 3.876 1.00 44.22 H new ATOM 0 HE3 LYS A 4 -10.798 8.916 5.358 1.00 44.22 H new ATOM 0 HZ1 LYS A 4 -10.589 11.273 5.813 1.00 70.02 H new ATOM 0 HZ2 LYS A 4 -9.224 10.448 6.395 1.00 70.02 H new ATOM 0 HZ3 LYS A 4 -9.124 11.347 4.958 1.00 70.02 H new ATOM 45 N ARG A 5 -8.212 5.658 0.109 1.00 33.12 N ATOM 46 CA ARG A 5 -7.029 4.908 -0.294 1.00 63.15 C ATOM 47 C ARG A 5 -6.049 5.804 -1.047 1.00 60.53 C ATOM 48 O ARG A 5 -6.425 6.853 -1.569 1.00 51.15 O ATOM 49 CB ARG A 5 -7.425 3.719 -1.170 1.00 75.14 C ATOM 50 CG ARG A 5 -8.331 4.094 -2.332 1.00 60.44 C ATOM 51 CD ARG A 5 -8.282 3.049 -3.437 1.00 4.24 C ATOM 52 NE ARG A 5 -8.835 1.769 -3.005 1.00 31.24 N ATOM 53 CZ ARG A 5 -8.715 0.644 -3.700 1.00 55.33 C ATOM 54 NH1 ARG A 5 -8.066 0.641 -4.856 1.00 45.42 N ATOM 55 NH2 ARG A 5 -9.246 -0.482 -3.241 1.00 12.43 N ATOM 0 H ARG A 5 -8.494 6.386 -0.547 1.00 33.12 H new ATOM 0 HA ARG A 5 -6.540 4.538 0.607 1.00 63.15 H new ATOM 0 HB2 ARG A 5 -6.522 3.250 -1.561 1.00 75.14 H new ATOM 0 HB3 ARG A 5 -7.929 2.975 -0.553 1.00 75.14 H new ATOM 0 HG2 ARG A 5 -9.356 4.201 -1.976 1.00 60.44 H new ATOM 0 HG3 ARG A 5 -8.030 5.062 -2.732 1.00 60.44 H new ATOM 0 HD2 ARG A 5 -8.838 3.410 -4.302 1.00 4.24 H new ATOM 0 HD3 ARG A 5 -7.250 2.908 -3.757 1.00 4.24 H new ATOM 0 HE ARG A 5 -9.342 1.737 -2.120 1.00 31.24 H new ATOM 0 HH11 ARG A 5 -7.657 1.504 -5.214 1.00 45.42 H new ATOM 0 HH12 ARG A 5 -7.975 -0.225 -5.388 1.00 45.42 H new ATOM 0 HH21 ARG A 5 -9.747 -0.484 -2.353 1.00 12.43 H new ATOM 0 HH22 ARG A 5 -9.153 -1.345 -3.776 1.00 12.43 H new ATOM 69 N LYS A 6 -4.790 5.382 -1.100 1.00 5.10 N ATOM 70 CA LYS A 6 -3.755 6.143 -1.789 1.00 40.33 C ATOM 71 C LYS A 6 -2.524 5.280 -2.047 1.00 55.23 C ATOM 72 O LYS A 6 -2.115 4.496 -1.192 1.00 64.31 O ATOM 73 CB LYS A 6 -3.365 7.374 -0.967 1.00 74.11 C ATOM 74 CG LYS A 6 -2.152 8.109 -1.510 1.00 25.30 C ATOM 75 CD LYS A 6 -2.232 9.600 -1.232 1.00 31.45 C ATOM 76 CE LYS A 6 -1.871 9.918 0.211 1.00 14.43 C ATOM 77 NZ LYS A 6 -2.396 11.246 0.634 1.00 2.51 N ATOM 0 H LYS A 6 -4.462 4.516 -0.673 1.00 5.10 H new ATOM 0 HA LYS A 6 -4.157 6.467 -2.749 1.00 40.33 H new ATOM 0 HB2 LYS A 6 -4.211 8.061 -0.934 1.00 74.11 H new ATOM 0 HB3 LYS A 6 -3.164 7.066 0.059 1.00 74.11 H new ATOM 0 HG2 LYS A 6 -1.247 7.702 -1.059 1.00 25.30 H new ATOM 0 HG3 LYS A 6 -2.075 7.942 -2.584 1.00 25.30 H new ATOM 0 HD2 LYS A 6 -1.558 10.133 -1.903 1.00 31.45 H new ATOM 0 HD3 LYS A 6 -3.240 9.957 -1.443 1.00 31.45 H new ATOM 0 HE2 LYS A 6 -2.272 9.144 0.865 1.00 14.43 H new ATOM 0 HE3 LYS A 6 -0.787 9.902 0.326 1.00 14.43 H new ATOM 0 HZ1 LYS A 6 -2.129 11.426 1.623 1.00 2.51 H new ATOM 0 HZ2 LYS A 6 -1.994 11.988 0.026 1.00 2.51 H new ATOM 0 HZ3 LYS A 6 -3.432 11.253 0.548 1.00 2.51 H new ATOM 91 N VAL A 7 -1.939 5.430 -3.232 1.00 3.52 N ATOM 92 CA VAL A 7 -0.753 4.667 -3.601 1.00 33.24 C ATOM 93 C VAL A 7 0.512 5.498 -3.428 1.00 5.31 C ATOM 94 O VAL A 7 0.534 6.688 -3.742 1.00 53.34 O ATOM 95 CB VAL A 7 -0.835 4.173 -5.057 1.00 53.45 C ATOM 96 CG1 VAL A 7 -1.065 5.341 -6.005 1.00 21.11 C ATOM 97 CG2 VAL A 7 0.427 3.411 -5.433 1.00 14.55 C ATOM 0 H VAL A 7 -2.268 6.073 -3.952 1.00 3.52 H new ATOM 0 HA VAL A 7 -0.711 3.806 -2.934 1.00 33.24 H new ATOM 0 HB VAL A 7 -1.682 3.493 -5.144 1.00 53.45 H new ATOM 0 HG11 VAL A 7 -1.120 4.973 -7.029 1.00 21.11 H new ATOM 0 HG12 VAL A 7 -1.999 5.840 -5.748 1.00 21.11 H new ATOM 0 HG13 VAL A 7 -0.240 6.048 -5.918 1.00 21.11 H new ATOM 0 HG21 VAL A 7 0.352 3.069 -6.465 1.00 14.55 H new ATOM 0 HG22 VAL A 7 1.292 4.066 -5.330 1.00 14.55 H new ATOM 0 HG23 VAL A 7 0.543 2.551 -4.774 1.00 14.55 H new ATOM 107 N TYR A 8 1.566 4.864 -2.926 1.00 2.35 N ATOM 108 CA TYR A 8 2.836 5.547 -2.709 1.00 22.45 C ATOM 109 C TYR A 8 3.887 5.072 -3.708 1.00 44.00 C ATOM 110 O TYR A 8 4.567 4.072 -3.482 1.00 33.42 O ATOM 111 CB TYR A 8 3.330 5.308 -1.281 1.00 32.32 C ATOM 112 CG TYR A 8 3.605 6.582 -0.514 1.00 33.51 C ATOM 113 CD1 TYR A 8 4.522 7.514 -0.983 1.00 34.24 C ATOM 114 CD2 TYR A 8 2.946 6.853 0.679 1.00 63.31 C ATOM 115 CE1 TYR A 8 4.776 8.679 -0.286 1.00 12.14 C ATOM 116 CE2 TYR A 8 3.193 8.015 1.383 1.00 42.31 C ATOM 117 CZ TYR A 8 4.109 8.925 0.897 1.00 21.10 C ATOM 118 OH TYR A 8 4.359 10.085 1.594 1.00 55.23 O ATOM 0 H TYR A 8 1.566 3.879 -2.662 1.00 2.35 H new ATOM 0 HA TYR A 8 2.675 6.615 -2.857 1.00 22.45 H new ATOM 0 HB2 TYR A 8 2.586 4.722 -0.741 1.00 32.32 H new ATOM 0 HB3 TYR A 8 4.241 4.711 -1.316 1.00 32.32 H new ATOM 0 HD1 TYR A 8 5.045 7.324 -1.909 1.00 34.24 H new ATOM 0 HD2 TYR A 8 2.228 6.143 1.062 1.00 63.31 H new ATOM 0 HE1 TYR A 8 5.492 9.393 -0.664 1.00 12.14 H new ATOM 0 HE2 TYR A 8 2.672 8.210 2.309 1.00 42.31 H new ATOM 0 HH TYR A 8 3.807 10.106 2.404 1.00 55.23 H new ATOM 128 N GLU A 9 4.014 5.798 -4.814 1.00 14.02 N ATOM 129 CA GLU A 9 4.981 5.452 -5.849 1.00 30.40 C ATOM 130 C GLU A 9 6.395 5.407 -5.278 1.00 44.15 C ATOM 131 O GLU A 9 7.239 4.641 -5.741 1.00 34.40 O ATOM 132 CB GLU A 9 4.914 6.459 -6.999 1.00 5.52 C ATOM 133 CG GLU A 9 5.175 7.893 -6.567 1.00 24.51 C ATOM 134 CD GLU A 9 4.640 8.907 -7.558 1.00 40.44 C ATOM 135 OE1 GLU A 9 3.446 9.259 -7.461 1.00 33.53 O ATOM 136 OE2 GLU A 9 5.415 9.350 -8.433 1.00 21.11 O ATOM 0 H GLU A 9 3.459 6.630 -5.016 1.00 14.02 H new ATOM 0 HA GLU A 9 4.730 4.462 -6.229 1.00 30.40 H new ATOM 0 HB2 GLU A 9 5.643 6.179 -7.759 1.00 5.52 H new ATOM 0 HB3 GLU A 9 3.930 6.402 -7.464 1.00 5.52 H new ATOM 0 HG2 GLU A 9 4.716 8.065 -5.594 1.00 24.51 H new ATOM 0 HG3 GLU A 9 6.248 8.042 -6.444 1.00 24.51 H new ATOM 143 N ASN A 10 6.646 6.236 -4.270 1.00 62.31 N ATOM 144 CA ASN A 10 7.959 6.293 -3.636 1.00 32.00 C ATOM 145 C ASN A 10 8.320 4.949 -3.011 1.00 73.10 C ATOM 146 O ASN A 10 9.495 4.624 -2.847 1.00 24.23 O ATOM 147 CB ASN A 10 7.985 7.388 -2.568 1.00 33.42 C ATOM 148 CG ASN A 10 8.190 8.769 -3.160 1.00 24.52 C ATOM 149 OD1 ASN A 10 9.292 9.316 -3.119 1.00 21.54 O ATOM 150 ND2 ASN A 10 7.127 9.339 -3.715 1.00 34.44 N ATOM 0 H ASN A 10 5.958 6.877 -3.875 1.00 62.31 H new ATOM 0 HA ASN A 10 8.696 6.526 -4.404 1.00 32.00 H new ATOM 0 HB2 ASN A 10 7.049 7.370 -2.011 1.00 33.42 H new ATOM 0 HB3 ASN A 10 8.784 7.179 -1.856 1.00 33.42 H new ATOM 0 HD21 ASN A 10 7.205 10.267 -4.130 1.00 34.44 H new ATOM 0 HD22 ASN A 10 6.233 8.848 -3.726 1.00 34.44 H new ATOM 157 N TYR A 11 7.299 4.170 -2.665 1.00 44.14 N ATOM 158 CA TYR A 11 7.509 2.862 -2.057 1.00 35.41 C ATOM 159 C TYR A 11 8.199 1.912 -3.031 1.00 0.44 C ATOM 160 O TYR A 11 7.878 1.858 -4.218 1.00 52.14 O ATOM 161 CB TYR A 11 6.174 2.267 -1.606 1.00 14.01 C ATOM 162 CG TYR A 11 6.251 1.541 -0.282 1.00 55.54 C ATOM 163 CD1 TYR A 11 6.320 2.243 0.915 1.00 41.40 C ATOM 164 CD2 TYR A 11 6.252 0.153 -0.227 1.00 34.22 C ATOM 165 CE1 TYR A 11 6.391 1.585 2.127 1.00 44.42 C ATOM 166 CE2 TYR A 11 6.321 -0.515 0.981 1.00 41.20 C ATOM 167 CZ TYR A 11 6.391 0.206 2.154 1.00 12.32 C ATOM 168 OH TYR A 11 6.460 -0.454 3.361 1.00 62.14 O ATOM 0 H TYR A 11 6.319 4.422 -2.796 1.00 44.14 H new ATOM 0 HA TYR A 11 8.154 2.993 -1.188 1.00 35.41 H new ATOM 0 HB2 TYR A 11 5.437 3.066 -1.530 1.00 14.01 H new ATOM 0 HB3 TYR A 11 5.817 1.576 -2.370 1.00 14.01 H new ATOM 0 HD1 TYR A 11 6.318 3.323 0.897 1.00 41.40 H new ATOM 0 HD2 TYR A 11 6.198 -0.414 -1.144 1.00 34.22 H new ATOM 0 HE1 TYR A 11 6.446 2.147 3.048 1.00 44.42 H new ATOM 0 HE2 TYR A 11 6.320 -1.595 1.006 1.00 41.20 H new ATOM 0 HH TYR A 11 6.211 -1.393 3.235 1.00 62.14 H new ATOM 178 N PRO A 12 9.173 1.145 -2.518 1.00 74.52 N ATOM 179 CA PRO A 12 9.928 0.182 -3.324 1.00 63.23 C ATOM 180 C PRO A 12 9.079 -1.010 -3.751 1.00 62.01 C ATOM 181 O PRO A 12 8.330 -1.571 -2.951 1.00 2.03 O ATOM 182 CB PRO A 12 11.047 -0.270 -2.381 1.00 13.35 C ATOM 183 CG PRO A 12 10.499 -0.050 -1.012 1.00 61.41 C ATOM 184 CD PRO A 12 9.609 1.157 -1.112 1.00 14.30 C ATOM 0 HA PRO A 12 10.287 0.623 -4.254 1.00 63.23 H new ATOM 0 HB2 PRO A 12 11.302 -1.317 -2.542 1.00 13.35 H new ATOM 0 HB3 PRO A 12 11.957 0.308 -2.541 1.00 13.35 H new ATOM 0 HG2 PRO A 12 9.939 -0.921 -0.671 1.00 61.41 H new ATOM 0 HG3 PRO A 12 11.301 0.115 -0.292 1.00 61.41 H new ATOM 0 HD2 PRO A 12 8.763 1.090 -0.428 1.00 14.30 H new ATOM 0 HD3 PRO A 12 10.146 2.073 -0.866 1.00 14.30 H new ATOM 192 N VAL A 13 9.200 -1.394 -5.019 1.00 12.02 N ATOM 193 CA VAL A 13 8.444 -2.521 -5.552 1.00 44.11 C ATOM 194 C VAL A 13 8.912 -3.835 -4.938 1.00 73.53 C ATOM 195 O VAL A 13 8.197 -4.837 -4.972 1.00 73.33 O ATOM 196 CB VAL A 13 8.573 -2.607 -7.085 1.00 31.34 C ATOM 197 CG1 VAL A 13 7.735 -3.755 -7.627 1.00 22.25 C ATOM 198 CG2 VAL A 13 8.168 -1.290 -7.729 1.00 15.33 C ATOM 0 H VAL A 13 9.814 -0.941 -5.695 1.00 12.02 H new ATOM 0 HA VAL A 13 7.399 -2.354 -5.292 1.00 44.11 H new ATOM 0 HB VAL A 13 9.616 -2.800 -7.334 1.00 31.34 H new ATOM 0 HG11 VAL A 13 7.838 -3.801 -8.711 1.00 22.25 H new ATOM 0 HG12 VAL A 13 8.077 -4.693 -7.190 1.00 22.25 H new ATOM 0 HG13 VAL A 13 6.688 -3.595 -7.369 1.00 22.25 H new ATOM 0 HG21 VAL A 13 8.265 -1.369 -8.812 1.00 15.33 H new ATOM 0 HG22 VAL A 13 7.133 -1.063 -7.473 1.00 15.33 H new ATOM 0 HG23 VAL A 13 8.815 -0.492 -7.364 1.00 15.33 H new ATOM 208 N SER A 14 10.116 -3.825 -4.376 1.00 44.43 N ATOM 209 CA SER A 14 10.681 -5.019 -3.757 1.00 12.54 C ATOM 210 C SER A 14 9.918 -5.385 -2.488 1.00 33.11 C ATOM 211 O SER A 14 9.758 -6.562 -2.164 1.00 21.02 O ATOM 212 CB SER A 14 12.159 -4.797 -3.431 1.00 25.20 C ATOM 213 OG SER A 14 12.953 -4.845 -4.604 1.00 12.50 O ATOM 0 H SER A 14 10.719 -3.004 -4.336 1.00 44.43 H new ATOM 0 HA SER A 14 10.591 -5.844 -4.464 1.00 12.54 H new ATOM 0 HB2 SER A 14 12.286 -3.831 -2.942 1.00 25.20 H new ATOM 0 HB3 SER A 14 12.498 -5.558 -2.727 1.00 25.20 H new ATOM 0 HG SER A 14 13.893 -4.699 -4.369 1.00 12.50 H new ATOM 219 N LYS A 15 9.447 -4.368 -1.774 1.00 12.05 N ATOM 220 CA LYS A 15 8.698 -4.581 -0.540 1.00 43.40 C ATOM 221 C LYS A 15 7.336 -5.200 -0.831 1.00 14.03 C ATOM 222 O LYS A 15 6.758 -5.882 0.017 1.00 64.30 O ATOM 223 CB LYS A 15 8.520 -3.257 0.206 1.00 24.32 C ATOM 224 CG LYS A 15 9.602 -2.990 1.239 1.00 20.43 C ATOM 225 CD LYS A 15 10.989 -3.069 0.625 1.00 4.22 C ATOM 226 CE LYS A 15 12.026 -2.382 1.501 1.00 5.10 C ATOM 227 NZ LYS A 15 13.372 -2.371 0.864 1.00 2.44 N ATOM 0 H LYS A 15 9.570 -3.388 -2.028 1.00 12.05 H new ATOM 0 HA LYS A 15 9.264 -5.271 0.086 1.00 43.40 H new ATOM 0 HB2 LYS A 15 8.510 -2.441 -0.517 1.00 24.32 H new ATOM 0 HB3 LYS A 15 7.549 -3.256 0.701 1.00 24.32 H new ATOM 0 HG2 LYS A 15 9.453 -2.003 1.677 1.00 20.43 H new ATOM 0 HG3 LYS A 15 9.520 -3.714 2.049 1.00 20.43 H new ATOM 0 HD2 LYS A 15 11.266 -4.114 0.482 1.00 4.22 H new ATOM 0 HD3 LYS A 15 10.979 -2.604 -0.361 1.00 4.22 H new ATOM 0 HE2 LYS A 15 11.711 -1.358 1.701 1.00 5.10 H new ATOM 0 HE3 LYS A 15 12.084 -2.892 2.463 1.00 5.10 H new ATOM 0 HZ1 LYS A 15 14.050 -1.894 1.493 1.00 2.44 H new ATOM 0 HZ2 LYS A 15 13.684 -3.349 0.696 1.00 2.44 H new ATOM 0 HZ3 LYS A 15 13.323 -1.862 -0.042 1.00 2.44 H new ATOM 241 N CYS A 16 6.825 -4.960 -2.034 1.00 64.50 N ATOM 242 CA CYS A 16 5.531 -5.495 -2.438 1.00 21.54 C ATOM 243 C CYS A 16 5.470 -7.003 -2.209 1.00 44.25 C ATOM 244 O CYS A 16 4.410 -7.553 -1.915 1.00 12.21 O ATOM 245 CB CYS A 16 5.262 -5.179 -3.910 1.00 60.31 C ATOM 246 SG CYS A 16 3.708 -5.884 -4.550 1.00 12.02 S ATOM 0 H CYS A 16 7.289 -4.397 -2.747 1.00 64.50 H new ATOM 0 HA CYS A 16 4.763 -5.022 -1.826 1.00 21.54 H new ATOM 0 HB2 CYS A 16 5.238 -4.097 -4.040 1.00 60.31 H new ATOM 0 HB3 CYS A 16 6.092 -5.554 -4.509 1.00 60.31 H new ATOM 251 N GLN A 17 6.615 -7.663 -2.349 1.00 21.33 N ATOM 252 CA GLN A 17 6.693 -9.106 -2.159 1.00 32.33 C ATOM 253 C GLN A 17 6.177 -9.502 -0.778 1.00 61.14 C ATOM 254 O GLN A 17 5.707 -10.622 -0.577 1.00 72.21 O ATOM 255 CB GLN A 17 8.132 -9.590 -2.336 1.00 64.23 C ATOM 256 CG GLN A 17 8.765 -9.151 -3.646 1.00 50.45 C ATOM 257 CD GLN A 17 10.169 -9.692 -3.828 1.00 24.54 C ATOM 258 OE1 GLN A 17 10.792 -10.163 -2.877 1.00 24.11 O ATOM 259 NE2 GLN A 17 10.675 -9.628 -5.054 1.00 42.30 N ATOM 0 H GLN A 17 7.501 -7.221 -2.593 1.00 21.33 H new ATOM 0 HA GLN A 17 6.064 -9.580 -2.913 1.00 32.33 H new ATOM 0 HB2 GLN A 17 8.736 -9.219 -1.508 1.00 64.23 H new ATOM 0 HB3 GLN A 17 8.150 -10.678 -2.280 1.00 64.23 H new ATOM 0 HG2 GLN A 17 8.141 -9.484 -4.476 1.00 50.45 H new ATOM 0 HG3 GLN A 17 8.792 -8.062 -3.685 1.00 50.45 H new ATOM 0 HE21 GLN A 17 10.123 -9.229 -5.813 1.00 42.30 H new ATOM 0 HE22 GLN A 17 11.616 -9.978 -5.236 1.00 42.30 H new ATOM 268 N LEU A 18 6.269 -8.576 0.169 1.00 12.33 N ATOM 269 CA LEU A 18 5.813 -8.828 1.532 1.00 40.32 C ATOM 270 C LEU A 18 4.469 -8.152 1.789 1.00 25.24 C ATOM 271 O LEU A 18 4.299 -6.964 1.518 1.00 2.12 O ATOM 272 CB LEU A 18 6.849 -8.327 2.539 1.00 5.53 C ATOM 273 CG LEU A 18 8.251 -8.926 2.414 1.00 75.31 C ATOM 274 CD1 LEU A 18 9.266 -8.070 3.156 1.00 55.44 C ATOM 275 CD2 LEU A 18 8.269 -10.354 2.939 1.00 4.43 C ATOM 0 H LEU A 18 6.655 -7.644 0.019 1.00 12.33 H new ATOM 0 HA LEU A 18 5.688 -9.904 1.654 1.00 40.32 H new ATOM 0 HB2 LEU A 18 6.928 -7.244 2.440 1.00 5.53 H new ATOM 0 HB3 LEU A 18 6.477 -8.529 3.544 1.00 5.53 H new ATOM 0 HG LEU A 18 8.525 -8.944 1.359 1.00 75.31 H new ATOM 0 HD11 LEU A 18 10.257 -8.512 3.056 1.00 55.44 H new ATOM 0 HD12 LEU A 18 9.272 -7.065 2.734 1.00 55.44 H new ATOM 0 HD13 LEU A 18 8.997 -8.019 4.211 1.00 55.44 H new ATOM 0 HD21 LEU A 18 9.274 -10.765 2.842 1.00 4.43 H new ATOM 0 HD22 LEU A 18 7.974 -10.360 3.988 1.00 4.43 H new ATOM 0 HD23 LEU A 18 7.572 -10.962 2.363 1.00 4.43 H new ATOM 287 N ALA A 19 3.519 -8.917 2.316 1.00 21.23 N ATOM 288 CA ALA A 19 2.193 -8.392 2.615 1.00 32.20 C ATOM 289 C ALA A 19 2.190 -7.625 3.932 1.00 31.14 C ATOM 290 O ALA A 19 1.707 -6.496 4.003 1.00 1.31 O ATOM 291 CB ALA A 19 1.175 -9.522 2.657 1.00 5.23 C ATOM 0 H ALA A 19 3.643 -9.903 2.545 1.00 21.23 H new ATOM 0 HA ALA A 19 1.917 -7.698 1.821 1.00 32.20 H new ATOM 0 HB1 ALA A 19 0.189 -9.115 2.881 1.00 5.23 H new ATOM 0 HB2 ALA A 19 1.149 -10.024 1.690 1.00 5.23 H new ATOM 0 HB3 ALA A 19 1.457 -10.237 3.430 1.00 5.23 H new ATOM 297 N ASN A 20 2.733 -8.246 4.975 1.00 35.14 N ATOM 298 CA ASN A 20 2.792 -7.621 6.291 1.00 15.44 C ATOM 299 C ASN A 20 3.548 -6.297 6.232 1.00 21.43 C ATOM 300 O ASN A 20 3.147 -5.315 6.856 1.00 5.14 O ATOM 301 CB ASN A 20 3.463 -8.560 7.295 1.00 33.53 C ATOM 302 CG ASN A 20 2.690 -9.852 7.484 1.00 15.53 C ATOM 303 OD1 ASN A 20 1.513 -9.837 7.849 1.00 44.22 O ATOM 304 ND2 ASN A 20 3.349 -10.977 7.238 1.00 64.50 N ATOM 0 H ASN A 20 3.138 -9.181 4.934 1.00 35.14 H new ATOM 0 HA ASN A 20 1.771 -7.421 6.616 1.00 15.44 H new ATOM 0 HB2 ASN A 20 4.473 -8.790 6.955 1.00 33.53 H new ATOM 0 HB3 ASN A 20 3.558 -8.053 8.255 1.00 33.53 H new ATOM 0 HD21 ASN A 20 2.881 -11.877 7.349 1.00 64.50 H new ATOM 0 HD22 ASN A 20 4.323 -10.942 6.938 1.00 64.50 H new ATOM 311 N GLN A 21 4.641 -6.280 5.477 1.00 25.14 N ATOM 312 CA GLN A 21 5.454 -5.078 5.337 1.00 1.34 C ATOM 313 C GLN A 21 4.613 -3.910 4.832 1.00 5.45 C ATOM 314 O GLN A 21 4.680 -2.804 5.371 1.00 43.11 O ATOM 315 CB GLN A 21 6.620 -5.333 4.381 1.00 72.11 C ATOM 316 CG GLN A 21 7.531 -4.130 4.198 1.00 60.25 C ATOM 317 CD GLN A 21 8.612 -4.049 5.257 1.00 44.13 C ATOM 318 OE1 GLN A 21 8.322 -3.927 6.448 1.00 65.23 O ATOM 319 NE2 GLN A 21 9.868 -4.117 4.829 1.00 35.42 N ATOM 0 H GLN A 21 4.984 -7.085 4.953 1.00 25.14 H new ATOM 0 HA GLN A 21 5.850 -4.820 6.319 1.00 1.34 H new ATOM 0 HB2 GLN A 21 7.209 -6.171 4.755 1.00 72.11 H new ATOM 0 HB3 GLN A 21 6.224 -5.630 3.410 1.00 72.11 H new ATOM 0 HG2 GLN A 21 7.996 -4.178 3.213 1.00 60.25 H new ATOM 0 HG3 GLN A 21 6.933 -3.219 4.225 1.00 60.25 H new ATOM 0 HE21 GLN A 21 10.063 -4.218 3.833 1.00 35.42 H new ATOM 0 HE22 GLN A 21 10.638 -4.068 5.497 1.00 35.42 H new ATOM 328 N CYS A 22 3.822 -4.161 3.795 1.00 5.31 N ATOM 329 CA CYS A 22 2.969 -3.130 3.216 1.00 2.00 C ATOM 330 C CYS A 22 2.028 -2.550 4.268 1.00 52.24 C ATOM 331 O CYS A 22 2.101 -1.367 4.596 1.00 4.21 O ATOM 332 CB CYS A 22 2.159 -3.704 2.052 1.00 41.33 C ATOM 333 SG CYS A 22 2.688 -3.110 0.413 1.00 53.51 S ATOM 0 H CYS A 22 3.754 -5.070 3.338 1.00 5.31 H new ATOM 0 HA CYS A 22 3.609 -2.329 2.845 1.00 2.00 H new ATOM 0 HB2 CYS A 22 2.233 -4.791 2.074 1.00 41.33 H new ATOM 0 HB3 CYS A 22 1.108 -3.453 2.196 1.00 41.33 H new ATOM 338 N ASN A 23 1.142 -3.392 4.791 1.00 4.31 N ATOM 339 CA ASN A 23 0.186 -2.962 5.805 1.00 65.23 C ATOM 340 C ASN A 23 0.904 -2.351 7.005 1.00 32.14 C ATOM 341 O ASN A 23 0.364 -1.479 7.686 1.00 55.33 O ATOM 342 CB ASN A 23 -0.672 -4.144 6.259 1.00 75.40 C ATOM 343 CG ASN A 23 -0.173 -4.761 7.550 1.00 4.55 C ATOM 344 OD1 ASN A 23 0.665 -5.664 7.537 1.00 14.22 O ATOM 345 ND2 ASN A 23 -0.684 -4.275 8.676 1.00 52.43 N ATOM 0 H ASN A 23 1.066 -4.375 4.530 1.00 4.31 H new ATOM 0 HA ASN A 23 -0.458 -2.202 5.363 1.00 65.23 H new ATOM 0 HB2 ASN A 23 -1.701 -3.811 6.393 1.00 75.40 H new ATOM 0 HB3 ASN A 23 -0.682 -4.903 5.477 1.00 75.40 H new ATOM 0 HD21 ASN A 23 -0.384 -4.650 9.576 1.00 52.43 H new ATOM 0 HD22 ASN A 23 -1.376 -3.527 8.641 1.00 52.43 H new ATOM 352 N TYR A 24 2.123 -2.813 7.257 1.00 63.04 N ATOM 353 CA TYR A 24 2.914 -2.313 8.375 1.00 40.23 C ATOM 354 C TYR A 24 3.248 -0.836 8.189 1.00 33.43 C ATOM 355 O TYR A 24 3.062 -0.028 9.098 1.00 55.50 O ATOM 356 CB TYR A 24 4.203 -3.124 8.519 1.00 74.45 C ATOM 357 CG TYR A 24 4.128 -4.199 9.580 1.00 40.41 C ATOM 358 CD1 TYR A 24 2.987 -4.979 9.728 1.00 44.50 C ATOM 359 CD2 TYR A 24 5.198 -4.435 10.434 1.00 22.31 C ATOM 360 CE1 TYR A 24 2.914 -5.960 10.697 1.00 51.24 C ATOM 361 CE2 TYR A 24 5.134 -5.415 11.405 1.00 61.44 C ATOM 362 CZ TYR A 24 3.990 -6.175 11.533 1.00 72.24 C ATOM 363 OH TYR A 24 3.921 -7.154 12.498 1.00 40.13 O ATOM 0 H TYR A 24 2.585 -3.533 6.702 1.00 63.04 H new ATOM 0 HA TYR A 24 2.321 -2.422 9.283 1.00 40.23 H new ATOM 0 HB2 TYR A 24 4.440 -3.587 7.561 1.00 74.45 H new ATOM 0 HB3 TYR A 24 5.023 -2.447 8.757 1.00 74.45 H new ATOM 0 HD1 TYR A 24 2.143 -4.815 9.074 1.00 44.50 H new ATOM 0 HD2 TYR A 24 6.095 -3.842 10.337 1.00 22.31 H new ATOM 0 HE1 TYR A 24 2.019 -6.556 10.800 1.00 51.24 H new ATOM 0 HE2 TYR A 24 5.975 -5.585 12.061 1.00 61.44 H new ATOM 0 HH TYR A 24 4.762 -7.177 13.001 1.00 40.13 H new ATOM 373 N ASP A 25 3.741 -0.492 7.005 1.00 21.14 N ATOM 374 CA ASP A 25 4.099 0.887 6.698 1.00 42.55 C ATOM 375 C ASP A 25 2.856 1.715 6.388 1.00 1.33 C ATOM 376 O ASP A 25 2.839 2.930 6.596 1.00 74.31 O ATOM 377 CB ASP A 25 5.066 0.933 5.512 1.00 23.01 C ATOM 378 CG ASP A 25 6.499 0.658 5.923 1.00 44.12 C ATOM 379 OD1 ASP A 25 6.702 -0.027 6.948 1.00 1.44 O ATOM 380 OD2 ASP A 25 7.418 1.126 5.219 1.00 62.22 O ATOM 0 H ASP A 25 3.902 -1.149 6.242 1.00 21.14 H new ATOM 0 HA ASP A 25 4.589 1.313 7.574 1.00 42.55 H new ATOM 0 HB2 ASP A 25 4.758 0.200 4.767 1.00 23.01 H new ATOM 0 HB3 ASP A 25 5.009 1.913 5.038 1.00 23.01 H new ATOM 385 N CYS A 26 1.818 1.053 5.891 1.00 71.34 N ATOM 386 CA CYS A 26 0.571 1.726 5.551 1.00 10.14 C ATOM 387 C CYS A 26 -0.210 2.092 6.810 1.00 74.01 C ATOM 388 O CYS A 26 -0.837 3.149 6.881 1.00 40.05 O ATOM 389 CB CYS A 26 -0.284 0.836 4.647 1.00 60.22 C ATOM 390 SG CYS A 26 0.311 0.730 2.930 1.00 64.25 S ATOM 0 H CYS A 26 1.816 0.048 5.714 1.00 71.34 H new ATOM 0 HA CYS A 26 0.816 2.644 5.017 1.00 10.14 H new ATOM 0 HB2 CYS A 26 -0.318 -0.168 5.071 1.00 60.22 H new ATOM 0 HB3 CYS A 26 -1.306 1.215 4.643 1.00 60.22 H new ATOM 395 N LYS A 27 -0.167 1.210 7.803 1.00 54.04 N ATOM 396 CA LYS A 27 -0.869 1.438 9.061 1.00 64.33 C ATOM 397 C LYS A 27 -0.013 2.260 10.019 1.00 2.52 C ATOM 398 O LYS A 27 -0.496 2.733 11.049 1.00 72.23 O ATOM 399 CB LYS A 27 -1.241 0.103 9.711 1.00 50.55 C ATOM 400 CG LYS A 27 -2.309 -0.665 8.952 1.00 35.13 C ATOM 401 CD LYS A 27 -3.215 -1.439 9.895 1.00 15.15 C ATOM 402 CE LYS A 27 -2.432 -2.458 10.708 1.00 60.43 C ATOM 403 NZ LYS A 27 -2.303 -2.051 12.134 1.00 3.41 N ATOM 0 H LYS A 27 0.347 0.330 7.761 1.00 54.04 H new ATOM 0 HA LYS A 27 -1.780 1.996 8.844 1.00 64.33 H new ATOM 0 HB2 LYS A 27 -0.347 -0.515 9.789 1.00 50.55 H new ATOM 0 HB3 LYS A 27 -1.591 0.288 10.727 1.00 50.55 H new ATOM 0 HG2 LYS A 27 -2.906 0.029 8.360 1.00 35.13 H new ATOM 0 HG3 LYS A 27 -1.835 -1.355 8.253 1.00 35.13 H new ATOM 0 HD2 LYS A 27 -3.720 -0.745 10.568 1.00 15.15 H new ATOM 0 HD3 LYS A 27 -3.990 -1.947 9.321 1.00 15.15 H new ATOM 0 HE2 LYS A 27 -2.928 -3.427 10.651 1.00 60.43 H new ATOM 0 HE3 LYS A 27 -1.439 -2.582 10.275 1.00 60.43 H new ATOM 0 HZ1 LYS A 27 -1.352 -2.293 12.479 1.00 3.41 H new ATOM 0 HZ2 LYS A 27 -2.451 -1.025 12.217 1.00 3.41 H new ATOM 0 HZ3 LYS A 27 -3.016 -2.550 12.703 1.00 3.41 H new ATOM 417 N LEU A 28 1.258 2.430 9.673 1.00 4.22 N ATOM 418 CA LEU A 28 2.181 3.197 10.502 1.00 2.25 C ATOM 419 C LEU A 28 1.998 4.695 10.278 1.00 15.34 C ATOM 420 O LEU A 28 1.644 5.432 11.199 1.00 62.41 O ATOM 421 CB LEU A 28 3.626 2.798 10.196 1.00 11.53 C ATOM 422 CG LEU A 28 4.709 3.567 10.952 1.00 45.41 C ATOM 423 CD1 LEU A 28 5.923 2.683 11.192 1.00 53.31 C ATOM 424 CD2 LEU A 28 5.104 4.822 10.186 1.00 2.22 C ATOM 0 H LEU A 28 1.673 2.047 8.824 1.00 4.22 H new ATOM 0 HA LEU A 28 1.962 2.974 11.546 1.00 2.25 H new ATOM 0 HB2 LEU A 28 3.743 1.737 10.415 1.00 11.53 H new ATOM 0 HB3 LEU A 28 3.798 2.924 9.127 1.00 11.53 H new ATOM 0 HG LEU A 28 4.307 3.867 11.920 1.00 45.41 H new ATOM 0 HD11 LEU A 28 6.683 3.248 11.731 1.00 53.31 H new ATOM 0 HD12 LEU A 28 5.630 1.814 11.782 1.00 53.31 H new ATOM 0 HD13 LEU A 28 6.327 2.352 10.235 1.00 53.31 H new ATOM 0 HD21 LEU A 28 5.876 5.358 10.738 1.00 2.22 H new ATOM 0 HD22 LEU A 28 5.487 4.544 9.204 1.00 2.22 H new ATOM 0 HD23 LEU A 28 4.232 5.465 10.066 1.00 2.22 H new ATOM 436 N ASP A 29 2.238 5.138 9.050 1.00 54.13 N ATOM 437 CA ASP A 29 2.095 6.548 8.703 1.00 20.34 C ATOM 438 C ASP A 29 0.708 6.830 8.133 1.00 64.32 C ATOM 439 O ASP A 29 0.010 7.736 8.589 1.00 71.41 O ATOM 440 CB ASP A 29 3.169 6.958 7.694 1.00 72.10 C ATOM 441 CG ASP A 29 4.441 7.437 8.365 1.00 60.33 C ATOM 442 OD1 ASP A 29 4.345 8.242 9.314 1.00 51.53 O ATOM 443 OD2 ASP A 29 5.533 7.006 7.940 1.00 21.25 O ATOM 0 H ASP A 29 2.533 4.542 8.277 1.00 54.13 H new ATOM 0 HA ASP A 29 2.220 7.135 9.613 1.00 20.34 H new ATOM 0 HB2 ASP A 29 3.399 6.111 7.048 1.00 72.10 H new ATOM 0 HB3 ASP A 29 2.779 7.750 7.054 1.00 72.10 H new ATOM 448 N LYS A 30 0.316 6.048 7.132 1.00 43.43 N ATOM 449 CA LYS A 30 -0.987 6.213 6.499 1.00 53.21 C ATOM 450 C LYS A 30 -2.107 5.769 7.434 1.00 42.44 C ATOM 451 O LYS A 30 -3.284 6.018 7.171 1.00 62.30 O ATOM 452 CB LYS A 30 -1.049 5.412 5.196 1.00 45.20 C ATOM 453 CG LYS A 30 -0.826 6.256 3.953 1.00 60.35 C ATOM 454 CD LYS A 30 -2.118 6.900 3.476 1.00 23.43 C ATOM 455 CE LYS A 30 -2.327 8.266 4.110 1.00 21.35 C ATOM 456 NZ LYS A 30 -3.276 9.103 3.326 1.00 61.25 N ATOM 0 H LYS A 30 0.882 5.294 6.742 1.00 43.43 H new ATOM 0 HA LYS A 30 -1.123 7.271 6.275 1.00 53.21 H new ATOM 0 HB2 LYS A 30 -0.298 4.622 5.228 1.00 45.20 H new ATOM 0 HB3 LYS A 30 -2.021 4.925 5.125 1.00 45.20 H new ATOM 0 HG2 LYS A 30 -0.089 7.031 4.166 1.00 60.35 H new ATOM 0 HG3 LYS A 30 -0.414 5.634 3.159 1.00 60.35 H new ATOM 0 HD2 LYS A 30 -2.096 7.001 2.391 1.00 23.43 H new ATOM 0 HD3 LYS A 30 -2.960 6.252 3.719 1.00 23.43 H new ATOM 0 HE2 LYS A 30 -2.706 8.141 5.124 1.00 21.35 H new ATOM 0 HE3 LYS A 30 -1.369 8.780 4.188 1.00 21.35 H new ATOM 0 HZ1 LYS A 30 -2.802 9.979 3.028 1.00 61.25 H new ATOM 0 HZ2 LYS A 30 -3.591 8.577 2.486 1.00 61.25 H new ATOM 0 HZ3 LYS A 30 -4.100 9.338 3.915 1.00 61.25 H new ATOM 470 N HIS A 31 -1.733 5.112 8.527 1.00 1.14 N ATOM 471 CA HIS A 31 -2.707 4.636 9.503 1.00 31.35 C ATOM 472 C HIS A 31 -3.812 3.835 8.821 1.00 74.14 C ATOM 473 O HIS A 31 -4.944 3.786 9.303 1.00 70.14 O ATOM 474 CB HIS A 31 -3.312 5.813 10.268 1.00 22.43 C ATOM 475 CG HIS A 31 -3.923 5.424 11.579 1.00 3.35 C ATOM 476 ND1 HIS A 31 -3.494 4.342 12.319 1.00 23.11 N ATOM 477 CD2 HIS A 31 -4.935 5.982 12.284 1.00 30.35 C ATOM 478 CE1 HIS A 31 -4.217 4.249 13.421 1.00 51.24 C ATOM 479 NE2 HIS A 31 -5.099 5.233 13.423 1.00 3.04 N ATOM 0 H HIS A 31 -0.763 4.897 8.759 1.00 1.14 H new ATOM 0 HA HIS A 31 -2.190 3.983 10.206 1.00 31.35 H new ATOM 0 HB2 HIS A 31 -2.536 6.558 10.445 1.00 22.43 H new ATOM 0 HB3 HIS A 31 -4.073 6.286 9.648 1.00 22.43 H new ATOM 0 HD2 HIS A 31 -5.507 6.854 12.003 1.00 30.35 H new ATOM 0 HE1 HIS A 31 -4.106 3.497 14.189 1.00 51.24 H new ATOM 0 HE2 HIS A 31 -5.790 5.408 14.153 1.00 3.04 H new ATOM 487 N ALA A 32 -3.477 3.210 7.697 1.00 23.14 N ATOM 488 CA ALA A 32 -4.440 2.412 6.950 1.00 32.12 C ATOM 489 C ALA A 32 -4.962 1.252 7.792 1.00 13.21 C ATOM 490 O ALA A 32 -4.783 1.227 9.010 1.00 42.14 O ATOM 491 CB ALA A 32 -3.812 1.892 5.666 1.00 70.13 C ATOM 0 H ALA A 32 -2.545 3.241 7.284 1.00 23.14 H new ATOM 0 HA ALA A 32 -5.285 3.052 6.695 1.00 32.12 H new ATOM 0 HB1 ALA A 32 -4.543 1.297 5.118 1.00 70.13 H new ATOM 0 HB2 ALA A 32 -3.493 2.733 5.050 1.00 70.13 H new ATOM 0 HB3 ALA A 32 -2.949 1.272 5.908 1.00 70.13 H new ATOM 497 N ARG A 33 -5.610 0.295 7.136 1.00 64.13 N ATOM 498 CA ARG A 33 -6.159 -0.866 7.825 1.00 21.00 C ATOM 499 C ARG A 33 -5.799 -2.155 7.090 1.00 31.25 C ATOM 500 O ARG A 33 -5.494 -3.172 7.715 1.00 53.24 O ATOM 501 CB ARG A 33 -7.679 -0.742 7.943 1.00 34.35 C ATOM 502 CG ARG A 33 -8.281 -1.641 9.012 1.00 75.34 C ATOM 503 CD ARG A 33 -9.717 -2.020 8.676 1.00 3.43 C ATOM 504 NE ARG A 33 -9.797 -3.303 7.985 1.00 24.40 N ATOM 505 CZ ARG A 33 -9.566 -4.472 8.575 1.00 54.10 C ATOM 506 NH1 ARG A 33 -9.243 -4.517 9.860 1.00 3.32 N ATOM 507 NH2 ARG A 33 -9.659 -5.598 7.879 1.00 14.12 N ATOM 0 H ARG A 33 -5.768 0.301 6.128 1.00 64.13 H new ATOM 0 HA ARG A 33 -5.725 -0.904 8.824 1.00 21.00 H new ATOM 0 HB2 ARG A 33 -7.935 0.294 8.165 1.00 34.35 H new ATOM 0 HB3 ARG A 33 -8.131 -0.983 6.981 1.00 34.35 H new ATOM 0 HG2 ARG A 33 -7.679 -2.544 9.111 1.00 75.34 H new ATOM 0 HG3 ARG A 33 -8.254 -1.132 9.975 1.00 75.34 H new ATOM 0 HD2 ARG A 33 -10.304 -2.065 9.593 1.00 3.43 H new ATOM 0 HD3 ARG A 33 -10.160 -1.244 8.052 1.00 3.43 H new ATOM 0 HE ARG A 33 -10.044 -3.303 6.995 1.00 24.40 H new ATOM 0 HH11 ARG A 33 -9.171 -3.654 10.398 1.00 3.32 H new ATOM 0 HH12 ARG A 33 -9.066 -5.415 10.310 1.00 3.32 H new ATOM 0 HH21 ARG A 33 -9.908 -5.567 6.890 1.00 14.12 H new ATOM 0 HH22 ARG A 33 -9.482 -6.494 8.333 1.00 14.12 H new ATOM 521 N SER A 34 -5.837 -2.104 5.763 1.00 74.21 N ATOM 522 CA SER A 34 -5.519 -3.269 4.944 1.00 45.10 C ATOM 523 C SER A 34 -4.486 -2.917 3.877 1.00 11.24 C ATOM 524 O SER A 34 -4.573 -3.374 2.739 1.00 21.43 O ATOM 525 CB SER A 34 -6.785 -3.815 4.283 1.00 14.24 C ATOM 526 OG SER A 34 -6.666 -5.202 4.020 1.00 72.01 O ATOM 0 H SER A 34 -6.085 -1.269 5.231 1.00 74.21 H new ATOM 0 HA SER A 34 -5.098 -4.036 5.594 1.00 45.10 H new ATOM 0 HB2 SER A 34 -7.643 -3.637 4.931 1.00 14.24 H new ATOM 0 HB3 SER A 34 -6.972 -3.280 3.352 1.00 14.24 H new ATOM 0 HG SER A 34 -7.489 -5.527 3.599 1.00 72.01 H new ATOM 532 N GLY A 35 -3.509 -2.099 4.256 1.00 13.43 N ATOM 533 CA GLY A 35 -2.473 -1.697 3.321 1.00 34.31 C ATOM 534 C GLY A 35 -1.876 -2.876 2.578 1.00 31.34 C ATOM 535 O GLY A 35 -1.395 -3.827 3.194 1.00 15.01 O ATOM 0 H GLY A 35 -3.416 -1.707 5.193 1.00 13.43 H new ATOM 0 HA2 GLY A 35 -2.890 -0.991 2.602 1.00 34.31 H new ATOM 0 HA3 GLY A 35 -1.684 -1.174 3.860 1.00 34.31 H new ATOM 539 N GLU A 36 -1.908 -2.814 1.251 1.00 40.14 N ATOM 540 CA GLU A 36 -1.367 -3.886 0.423 1.00 12.24 C ATOM 541 C GLU A 36 -0.964 -3.361 -0.951 1.00 64.33 C ATOM 542 O GLU A 36 -1.330 -2.251 -1.337 1.00 64.31 O ATOM 543 CB GLU A 36 -2.394 -5.010 0.272 1.00 61.44 C ATOM 544 CG GLU A 36 -1.772 -6.371 0.008 1.00 24.04 C ATOM 545 CD GLU A 36 -2.733 -7.514 0.273 1.00 12.32 C ATOM 546 OE1 GLU A 36 -2.853 -7.929 1.445 1.00 51.41 O ATOM 547 OE2 GLU A 36 -3.367 -7.991 -0.692 1.00 4.14 O ATOM 0 H GLU A 36 -2.302 -2.033 0.726 1.00 40.14 H new ATOM 0 HA GLU A 36 -0.478 -4.280 0.916 1.00 12.24 H new ATOM 0 HB2 GLU A 36 -2.996 -5.065 1.179 1.00 61.44 H new ATOM 0 HB3 GLU A 36 -3.071 -4.765 -0.546 1.00 61.44 H new ATOM 0 HG2 GLU A 36 -1.435 -6.417 -1.028 1.00 24.04 H new ATOM 0 HG3 GLU A 36 -0.889 -6.491 0.636 1.00 24.04 H new ATOM 554 N CYS A 37 -0.205 -4.168 -1.686 1.00 73.13 N ATOM 555 CA CYS A 37 0.251 -3.787 -3.018 1.00 52.34 C ATOM 556 C CYS A 37 -0.489 -4.579 -4.093 1.00 21.01 C ATOM 557 O CYS A 37 -0.829 -5.745 -3.897 1.00 62.23 O ATOM 558 CB CYS A 37 1.758 -4.013 -3.148 1.00 63.53 C ATOM 559 SG CYS A 37 2.244 -5.768 -3.200 1.00 23.52 S ATOM 0 H CYS A 37 0.107 -5.090 -1.381 1.00 73.13 H new ATOM 0 HA CYS A 37 0.036 -2.728 -3.160 1.00 52.34 H new ATOM 0 HB2 CYS A 37 2.111 -3.522 -4.055 1.00 63.53 H new ATOM 0 HB3 CYS A 37 2.261 -3.532 -2.309 1.00 63.53 H new ATOM 564 N PHE A 38 -0.735 -3.935 -5.229 1.00 61.35 N ATOM 565 CA PHE A 38 -1.433 -4.578 -6.336 1.00 34.22 C ATOM 566 C PHE A 38 -1.307 -3.752 -7.612 1.00 53.35 C ATOM 567 O PHE A 38 -0.968 -2.569 -7.569 1.00 24.43 O ATOM 568 CB PHE A 38 -2.910 -4.777 -5.988 1.00 2.45 C ATOM 569 CG PHE A 38 -3.586 -3.525 -5.507 1.00 53.25 C ATOM 570 CD1 PHE A 38 -3.585 -3.193 -4.162 1.00 1.20 C ATOM 571 CD2 PHE A 38 -4.223 -2.679 -6.401 1.00 13.10 C ATOM 572 CE1 PHE A 38 -4.207 -2.041 -3.718 1.00 63.41 C ATOM 573 CE2 PHE A 38 -4.848 -1.526 -5.963 1.00 44.10 C ATOM 574 CZ PHE A 38 -4.838 -1.206 -4.619 1.00 22.32 C ATOM 0 H PHE A 38 -0.461 -2.969 -5.407 1.00 61.35 H new ATOM 0 HA PHE A 38 -0.972 -5.551 -6.507 1.00 34.22 H new ATOM 0 HB2 PHE A 38 -3.435 -5.149 -6.868 1.00 2.45 H new ATOM 0 HB3 PHE A 38 -2.994 -5.544 -5.218 1.00 2.45 H new ATOM 0 HD1 PHE A 38 -3.093 -3.841 -3.452 1.00 1.20 H new ATOM 0 HD2 PHE A 38 -4.231 -2.923 -7.453 1.00 13.10 H new ATOM 0 HE1 PHE A 38 -4.199 -1.794 -2.667 1.00 63.41 H new ATOM 0 HE2 PHE A 38 -5.343 -0.877 -6.670 1.00 44.10 H new ATOM 0 HZ PHE A 38 -5.323 -0.305 -4.274 1.00 22.32 H new ATOM 584 N TYR A 39 -1.583 -4.384 -8.748 1.00 52.42 N ATOM 585 CA TYR A 39 -1.498 -3.709 -10.039 1.00 15.15 C ATOM 586 C TYR A 39 -2.428 -2.499 -10.083 1.00 4.13 C ATOM 587 O TYR A 39 -3.563 -2.558 -9.613 1.00 54.31 O ATOM 588 CB TYR A 39 -1.850 -4.678 -11.169 1.00 13.44 C ATOM 589 CG TYR A 39 -3.208 -5.324 -11.012 1.00 3.13 C ATOM 590 CD1 TYR A 39 -4.355 -4.699 -11.483 1.00 74.31 C ATOM 591 CD2 TYR A 39 -3.342 -6.561 -10.391 1.00 40.43 C ATOM 592 CE1 TYR A 39 -5.598 -5.287 -11.341 1.00 53.25 C ATOM 593 CE2 TYR A 39 -4.581 -7.155 -10.245 1.00 62.14 C ATOM 594 CZ TYR A 39 -5.705 -6.514 -10.722 1.00 74.23 C ATOM 595 OH TYR A 39 -6.941 -7.103 -10.580 1.00 24.44 O ATOM 0 H TYR A 39 -1.867 -5.362 -8.801 1.00 52.42 H new ATOM 0 HA TYR A 39 -0.473 -3.362 -10.173 1.00 15.15 H new ATOM 0 HB2 TYR A 39 -1.819 -4.143 -12.118 1.00 13.44 H new ATOM 0 HB3 TYR A 39 -1.090 -5.457 -11.218 1.00 13.44 H new ATOM 0 HD1 TYR A 39 -4.275 -3.738 -11.968 1.00 74.31 H new ATOM 0 HD2 TYR A 39 -2.463 -7.066 -10.017 1.00 40.43 H new ATOM 0 HE1 TYR A 39 -6.480 -4.788 -11.713 1.00 53.25 H new ATOM 0 HE2 TYR A 39 -4.669 -8.116 -9.760 1.00 62.14 H new ATOM 0 HH TYR A 39 -6.842 -7.965 -10.124 1.00 24.44 H new ATOM 605 N ASP A 40 -1.935 -1.404 -10.651 1.00 41.41 N ATOM 606 CA ASP A 40 -2.719 -0.180 -10.760 1.00 53.41 C ATOM 607 C ASP A 40 -3.289 -0.022 -12.166 1.00 75.21 C ATOM 608 O ASP A 40 -3.229 -0.946 -12.977 1.00 24.24 O ATOM 609 CB ASP A 40 -1.861 1.036 -10.405 1.00 61.42 C ATOM 610 CG ASP A 40 -2.561 1.979 -9.447 1.00 43.42 C ATOM 611 OD1 ASP A 40 -3.056 1.505 -8.403 1.00 75.03 O ATOM 612 OD2 ASP A 40 -2.611 3.192 -9.740 1.00 22.13 O ATOM 0 H ASP A 40 -0.996 -1.339 -11.043 1.00 41.41 H new ATOM 0 HA ASP A 40 -3.549 -0.247 -10.056 1.00 53.41 H new ATOM 0 HB2 ASP A 40 -0.925 0.699 -9.959 1.00 61.42 H new ATOM 0 HB3 ASP A 40 -1.604 1.574 -11.317 1.00 61.42 H new ATOM 617 N GLU A 41 -3.844 1.153 -12.446 1.00 72.15 N ATOM 618 CA GLU A 41 -4.427 1.429 -13.754 1.00 74.14 C ATOM 619 C GLU A 41 -3.344 1.507 -14.827 1.00 14.12 C ATOM 620 O GLU A 41 -3.620 1.354 -16.016 1.00 52.51 O ATOM 621 CB GLU A 41 -5.220 2.737 -13.718 1.00 0.13 C ATOM 622 CG GLU A 41 -4.350 3.972 -13.553 1.00 44.11 C ATOM 623 CD GLU A 41 -5.142 5.191 -13.122 1.00 14.31 C ATOM 624 OE1 GLU A 41 -5.912 5.720 -13.951 1.00 13.24 O ATOM 625 OE2 GLU A 41 -4.992 5.615 -11.957 1.00 71.15 O ATOM 0 H GLU A 41 -3.902 1.928 -11.786 1.00 72.15 H new ATOM 0 HA GLU A 41 -5.102 0.610 -14.002 1.00 74.14 H new ATOM 0 HB2 GLU A 41 -5.795 2.829 -14.639 1.00 0.13 H new ATOM 0 HB3 GLU A 41 -5.936 2.695 -12.898 1.00 0.13 H new ATOM 0 HG2 GLU A 41 -3.573 3.769 -12.816 1.00 44.11 H new ATOM 0 HG3 GLU A 41 -3.846 4.185 -14.496 1.00 44.11 H new ATOM 632 N LYS A 42 -2.110 1.747 -14.397 1.00 2.42 N ATOM 633 CA LYS A 42 -0.984 1.845 -15.318 1.00 11.13 C ATOM 634 C LYS A 42 -0.278 0.501 -15.460 1.00 22.24 C ATOM 635 O LYS A 42 0.874 0.436 -15.889 1.00 52.15 O ATOM 636 CB LYS A 42 0.008 2.905 -14.831 1.00 13.31 C ATOM 637 CG LYS A 42 -0.510 4.327 -14.958 1.00 55.42 C ATOM 638 CD LYS A 42 0.580 5.346 -14.674 1.00 43.24 C ATOM 639 CE LYS A 42 1.509 5.515 -15.867 1.00 25.31 C ATOM 640 NZ LYS A 42 0.973 6.492 -16.855 1.00 23.34 N ATOM 0 H LYS A 42 -1.864 1.877 -13.416 1.00 2.42 H new ATOM 0 HA LYS A 42 -1.370 2.137 -16.295 1.00 11.13 H new ATOM 0 HB2 LYS A 42 0.253 2.709 -13.787 1.00 13.31 H new ATOM 0 HB3 LYS A 42 0.934 2.812 -15.399 1.00 13.31 H new ATOM 0 HG2 LYS A 42 -0.903 4.484 -15.963 1.00 55.42 H new ATOM 0 HG3 LYS A 42 -1.338 4.476 -14.265 1.00 55.42 H new ATOM 0 HD2 LYS A 42 0.127 6.306 -14.426 1.00 43.24 H new ATOM 0 HD3 LYS A 42 1.156 5.031 -13.804 1.00 43.24 H new ATOM 0 HE2 LYS A 42 2.487 5.849 -15.521 1.00 25.31 H new ATOM 0 HE3 LYS A 42 1.655 4.550 -16.353 1.00 25.31 H new ATOM 0 HZ1 LYS A 42 1.635 6.578 -17.652 1.00 23.34 H new ATOM 0 HZ2 LYS A 42 0.051 6.162 -17.205 1.00 23.34 H new ATOM 0 HZ3 LYS A 42 0.858 7.419 -16.399 1.00 23.34 H new ATOM 654 N ARG A 43 -0.977 -0.570 -15.096 1.00 63.11 N ATOM 655 CA ARG A 43 -0.416 -1.913 -15.184 1.00 62.33 C ATOM 656 C ARG A 43 0.887 -2.011 -14.396 1.00 54.00 C ATOM 657 O ARG A 43 1.735 -2.854 -14.684 1.00 22.11 O ATOM 658 CB ARG A 43 -0.170 -2.292 -16.646 1.00 34.31 C ATOM 659 CG ARG A 43 -1.445 -2.574 -17.424 1.00 55.44 C ATOM 660 CD ARG A 43 -2.069 -1.292 -17.955 1.00 2.15 C ATOM 661 NE ARG A 43 -3.172 -1.560 -18.872 1.00 53.33 N ATOM 662 CZ ARG A 43 -3.795 -0.615 -19.569 1.00 1.51 C ATOM 663 NH1 ARG A 43 -3.423 0.653 -19.453 1.00 20.02 N ATOM 664 NH2 ARG A 43 -4.791 -0.937 -20.384 1.00 44.33 N ATOM 0 H ARG A 43 -1.931 -0.534 -14.738 1.00 63.11 H new ATOM 0 HA ARG A 43 -1.135 -2.609 -14.752 1.00 62.33 H new ATOM 0 HB2 ARG A 43 0.373 -1.484 -17.136 1.00 34.31 H new ATOM 0 HB3 ARG A 43 0.470 -3.174 -16.681 1.00 34.31 H new ATOM 0 HG2 ARG A 43 -1.225 -3.244 -18.255 1.00 55.44 H new ATOM 0 HG3 ARG A 43 -2.159 -3.088 -16.781 1.00 55.44 H new ATOM 0 HD2 ARG A 43 -2.430 -0.691 -17.120 1.00 2.15 H new ATOM 0 HD3 ARG A 43 -1.308 -0.703 -18.466 1.00 2.15 H new ATOM 0 HE ARG A 43 -3.482 -2.525 -18.984 1.00 53.33 H new ATOM 0 HH11 ARG A 43 -2.657 0.905 -18.828 1.00 20.02 H new ATOM 0 HH12 ARG A 43 -3.903 1.376 -19.989 1.00 20.02 H new ATOM 0 HH21 ARG A 43 -5.080 -1.911 -20.476 1.00 44.33 H new ATOM 0 HH22 ARG A 43 -5.268 -0.211 -20.918 1.00 44.33 H new ATOM 678 N ASN A 44 1.038 -1.143 -13.401 1.00 40.13 N ATOM 679 CA ASN A 44 2.238 -1.131 -12.573 1.00 13.22 C ATOM 680 C ASN A 44 1.930 -1.624 -11.162 1.00 0.01 C ATOM 681 O ASN A 44 0.849 -1.374 -10.628 1.00 14.14 O ATOM 682 CB ASN A 44 2.829 0.280 -12.514 1.00 73.24 C ATOM 683 CG ASN A 44 4.315 0.296 -12.811 1.00 4.23 C ATOM 684 OD1 ASN A 44 5.105 0.860 -12.052 1.00 74.01 O ATOM 685 ND2 ASN A 44 4.705 -0.323 -13.919 1.00 13.33 N ATOM 0 H ASN A 44 0.344 -0.439 -13.149 1.00 40.13 H new ATOM 0 HA ASN A 44 2.967 -1.805 -13.024 1.00 13.22 H new ATOM 0 HB2 ASN A 44 2.311 0.918 -13.230 1.00 73.24 H new ATOM 0 HB3 ASN A 44 2.654 0.703 -11.525 1.00 73.24 H new ATOM 0 HD21 ASN A 44 5.693 -0.344 -14.170 1.00 13.33 H new ATOM 0 HD22 ASN A 44 4.016 -0.777 -14.519 1.00 13.33 H new ATOM 692 N LEU A 45 2.887 -2.325 -10.564 1.00 43.31 N ATOM 693 CA LEU A 45 2.720 -2.853 -9.215 1.00 54.32 C ATOM 694 C LEU A 45 3.259 -1.874 -8.176 1.00 73.34 C ATOM 695 O LEU A 45 4.416 -1.461 -8.242 1.00 50.21 O ATOM 696 CB LEU A 45 3.432 -4.200 -9.082 1.00 30.35 C ATOM 697 CG LEU A 45 3.310 -5.145 -10.277 1.00 61.54 C ATOM 698 CD1 LEU A 45 4.109 -6.417 -10.036 1.00 33.32 C ATOM 699 CD2 LEU A 45 1.850 -5.474 -10.550 1.00 41.05 C ATOM 0 H LEU A 45 3.787 -2.541 -10.993 1.00 43.31 H new ATOM 0 HA LEU A 45 1.654 -2.993 -9.035 1.00 54.32 H new ATOM 0 HB2 LEU A 45 4.490 -4.012 -8.899 1.00 30.35 H new ATOM 0 HB3 LEU A 45 3.042 -4.709 -8.201 1.00 30.35 H new ATOM 0 HG LEU A 45 3.719 -4.644 -11.155 1.00 61.54 H new ATOM 0 HD11 LEU A 45 4.010 -7.078 -10.897 1.00 33.32 H new ATOM 0 HD12 LEU A 45 5.159 -6.165 -9.891 1.00 33.32 H new ATOM 0 HD13 LEU A 45 3.731 -6.921 -9.147 1.00 33.32 H new ATOM 0 HD21 LEU A 45 1.782 -6.148 -11.404 1.00 41.05 H new ATOM 0 HD22 LEU A 45 1.415 -5.954 -9.673 1.00 41.05 H new ATOM 0 HD23 LEU A 45 1.305 -4.556 -10.768 1.00 41.05 H new ATOM 711 N GLN A 46 2.412 -1.511 -7.218 1.00 45.13 N ATOM 712 CA GLN A 46 2.805 -0.582 -6.165 1.00 21.44 C ATOM 713 C GLN A 46 2.077 -0.898 -4.862 1.00 2.40 C ATOM 714 O GLN A 46 1.107 -1.654 -4.849 1.00 35.25 O ATOM 715 CB GLN A 46 2.513 0.857 -6.590 1.00 15.32 C ATOM 716 CG GLN A 46 3.043 1.203 -7.972 1.00 43.54 C ATOM 717 CD GLN A 46 2.892 2.675 -8.303 1.00 64.44 C ATOM 718 OE1 GLN A 46 2.757 3.513 -7.412 1.00 71.13 O ATOM 719 NE2 GLN A 46 2.915 2.997 -9.591 1.00 42.32 N ATOM 0 H GLN A 46 1.451 -1.845 -7.149 1.00 45.13 H new ATOM 0 HA GLN A 46 3.876 -0.693 -5.998 1.00 21.44 H new ATOM 0 HB2 GLN A 46 1.436 1.021 -6.572 1.00 15.32 H new ATOM 0 HB3 GLN A 46 2.951 1.538 -5.861 1.00 15.32 H new ATOM 0 HG2 GLN A 46 4.096 0.927 -8.033 1.00 43.54 H new ATOM 0 HG3 GLN A 46 2.514 0.610 -8.719 1.00 43.54 H new ATOM 0 HE21 GLN A 46 3.029 2.269 -10.297 1.00 42.32 H new ATOM 0 HE22 GLN A 46 2.819 3.972 -9.875 1.00 42.32 H new ATOM 728 N CYS A 47 2.553 -0.314 -3.767 1.00 44.13 N ATOM 729 CA CYS A 47 1.951 -0.533 -2.458 1.00 54.43 C ATOM 730 C CYS A 47 0.932 0.558 -2.141 1.00 33.14 C ATOM 731 O CYS A 47 1.294 1.714 -1.918 1.00 33.21 O ATOM 732 CB CYS A 47 3.030 -0.569 -1.375 1.00 63.44 C ATOM 733 SG CYS A 47 2.438 -1.156 0.245 1.00 42.23 S ATOM 0 H CYS A 47 3.355 0.316 -3.761 1.00 44.13 H new ATOM 0 HA CYS A 47 1.436 -1.494 -2.478 1.00 54.43 H new ATOM 0 HB2 CYS A 47 3.843 -1.214 -1.708 1.00 63.44 H new ATOM 0 HB3 CYS A 47 3.445 0.432 -1.257 1.00 63.44 H new ATOM 738 N ILE A 48 -0.343 0.182 -2.120 1.00 65.53 N ATOM 739 CA ILE A 48 -1.414 1.127 -1.827 1.00 65.12 C ATOM 740 C ILE A 48 -1.937 0.942 -0.407 1.00 41.13 C ATOM 741 O ILE A 48 -2.067 -0.183 0.077 1.00 14.01 O ATOM 742 CB ILE A 48 -2.583 0.976 -2.818 1.00 41.31 C ATOM 743 CG1 ILE A 48 -2.069 1.011 -4.258 1.00 12.51 C ATOM 744 CG2 ILE A 48 -3.614 2.072 -2.590 1.00 61.44 C ATOM 745 CD1 ILE A 48 -1.732 -0.355 -4.813 1.00 44.23 C ATOM 0 H ILE A 48 -0.659 -0.770 -2.302 1.00 65.53 H new ATOM 0 HA ILE A 48 -0.991 2.126 -1.927 1.00 65.12 H new ATOM 0 HB ILE A 48 -3.062 0.012 -2.648 1.00 41.31 H new ATOM 0 HG12 ILE A 48 -2.823 1.476 -4.893 1.00 12.51 H new ATOM 0 HG13 ILE A 48 -1.181 1.642 -4.303 1.00 12.51 H new ATOM 0 HG21 ILE A 48 -4.434 1.953 -3.298 1.00 61.44 H new ATOM 0 HG22 ILE A 48 -3.999 2.003 -1.573 1.00 61.44 H new ATOM 0 HG23 ILE A 48 -3.148 3.046 -2.736 1.00 61.44 H new ATOM 0 HD11 ILE A 48 -1.374 -0.253 -5.838 1.00 44.23 H new ATOM 0 HD12 ILE A 48 -0.956 -0.815 -4.201 1.00 44.23 H new ATOM 0 HD13 ILE A 48 -2.623 -0.983 -4.801 1.00 44.23 H new ATOM 757 N CYS A 49 -2.237 2.054 0.256 1.00 32.11 N ATOM 758 CA CYS A 49 -2.748 2.016 1.620 1.00 2.13 C ATOM 759 C CYS A 49 -4.206 2.465 1.668 1.00 31.32 C ATOM 760 O CYS A 49 -4.581 3.459 1.046 1.00 11.05 O ATOM 761 CB CYS A 49 -1.899 2.907 2.531 1.00 54.14 C ATOM 762 SG CYS A 49 -0.103 2.691 2.316 1.00 54.14 S ATOM 0 H CYS A 49 -2.135 2.993 -0.130 1.00 32.11 H new ATOM 0 HA CYS A 49 -2.691 0.986 1.973 1.00 2.13 H new ATOM 0 HB2 CYS A 49 -2.154 3.950 2.342 1.00 54.14 H new ATOM 0 HB3 CYS A 49 -2.158 2.699 3.569 1.00 54.14 H new ATOM 767 N ASP A 50 -5.023 1.725 2.410 1.00 63.12 N ATOM 768 CA ASP A 50 -6.439 2.047 2.540 1.00 21.50 C ATOM 769 C ASP A 50 -6.806 2.303 3.999 1.00 75.31 C ATOM 770 O ASP A 50 -6.654 1.427 4.851 1.00 61.35 O ATOM 771 CB ASP A 50 -7.296 0.912 1.978 1.00 70.52 C ATOM 772 CG ASP A 50 -6.804 0.432 0.625 1.00 32.54 C ATOM 773 OD1 ASP A 50 -6.172 1.231 -0.093 1.00 42.53 O ATOM 774 OD2 ASP A 50 -7.054 -0.744 0.286 1.00 34.04 O ATOM 0 H ASP A 50 -4.729 0.898 2.930 1.00 63.12 H new ATOM 0 HA ASP A 50 -6.634 2.955 1.970 1.00 21.50 H new ATOM 0 HB2 ASP A 50 -7.294 0.078 2.679 1.00 70.52 H new ATOM 0 HB3 ASP A 50 -8.328 1.250 1.887 1.00 70.52 H new ATOM 779 N TYR A 51 -7.290 3.508 4.279 1.00 64.45 N ATOM 780 CA TYR A 51 -7.675 3.881 5.635 1.00 74.21 C ATOM 781 C TYR A 51 -9.187 4.056 5.743 1.00 33.20 C ATOM 782 O TYR A 51 -9.785 4.855 5.021 1.00 63.02 O ATOM 783 CB TYR A 51 -6.970 5.172 6.052 1.00 51.34 C ATOM 784 CG TYR A 51 -7.378 5.670 7.419 1.00 0.14 C ATOM 785 CD1 TYR A 51 -7.536 4.790 8.483 1.00 74.23 C ATOM 786 CD2 TYR A 51 -7.606 7.021 7.648 1.00 12.43 C ATOM 787 CE1 TYR A 51 -7.910 5.240 9.734 1.00 50.53 C ATOM 788 CE2 TYR A 51 -7.978 7.482 8.897 1.00 45.11 C ATOM 789 CZ TYR A 51 -8.129 6.587 9.936 1.00 54.21 C ATOM 790 OH TYR A 51 -8.501 7.042 11.181 1.00 24.10 O ATOM 0 H TYR A 51 -7.425 4.243 3.585 1.00 64.45 H new ATOM 0 HA TYR A 51 -7.371 3.077 6.305 1.00 74.21 H new ATOM 0 HB2 TYR A 51 -5.893 5.007 6.041 1.00 51.34 H new ATOM 0 HB3 TYR A 51 -7.182 5.946 5.314 1.00 51.34 H new ATOM 0 HD1 TYR A 51 -7.363 3.735 8.329 1.00 74.23 H new ATOM 0 HD2 TYR A 51 -7.491 7.724 6.836 1.00 12.43 H new ATOM 0 HE1 TYR A 51 -8.030 4.542 10.549 1.00 50.53 H new ATOM 0 HE2 TYR A 51 -8.149 8.536 9.058 1.00 45.11 H new ATOM 0 HH TYR A 51 -8.614 8.015 11.153 1.00 24.10 H new ATOM 800 N CYS A 52 -9.800 3.304 6.650 1.00 21.44 N ATOM 801 CA CYS A 52 -11.242 3.374 6.855 1.00 20.11 C ATOM 802 C CYS A 52 -11.575 3.504 8.339 1.00 63.33 C ATOM 803 O CYS A 52 -10.883 2.946 9.191 1.00 54.52 O ATOM 804 CB CYS A 52 -11.922 2.132 6.275 1.00 2.15 C ATOM 805 SG CYS A 52 -13.685 2.366 5.880 1.00 4.00 S ATOM 0 H CYS A 52 -9.320 2.638 7.256 1.00 21.44 H new ATOM 0 HA CYS A 52 -11.615 4.258 6.338 1.00 20.11 H new ATOM 0 HB2 CYS A 52 -11.395 1.831 5.370 1.00 2.15 H new ATOM 0 HB3 CYS A 52 -11.826 1.312 6.987 1.00 2.15 H new ATOM 810 N GLU A 53 -12.639 4.242 8.639 1.00 45.23 N ATOM 811 CA GLU A 53 -13.062 4.445 10.019 1.00 71.13 C ATOM 812 C GLU A 53 -14.421 3.798 10.272 1.00 74.32 C ATOM 813 O GLU A 53 -15.444 4.258 9.763 1.00 63.12 O ATOM 814 CB GLU A 53 -13.129 5.939 10.341 1.00 45.00 C ATOM 815 CG GLU A 53 -13.811 6.765 9.263 1.00 13.11 C ATOM 816 CD GLU A 53 -14.430 8.038 9.807 1.00 43.01 C ATOM 817 OE1 GLU A 53 -13.812 8.666 10.691 1.00 23.23 O ATOM 818 OE2 GLU A 53 -15.531 8.406 9.349 1.00 71.25 O ATOM 0 H GLU A 53 -13.223 4.709 7.945 1.00 45.23 H new ATOM 0 HA GLU A 53 -12.327 3.973 10.670 1.00 71.13 H new ATOM 0 HB2 GLU A 53 -13.661 6.075 11.282 1.00 45.00 H new ATOM 0 HB3 GLU A 53 -12.117 6.316 10.489 1.00 45.00 H new ATOM 0 HG2 GLU A 53 -13.084 7.020 8.492 1.00 13.11 H new ATOM 0 HG3 GLU A 53 -14.585 6.164 8.786 1.00 13.11 H new ATOM 825 N TYR A 54 -14.423 2.729 11.060 1.00 71.40 N ATOM 826 CA TYR A 54 -15.654 2.017 11.378 1.00 73.41 C ATOM 827 C TYR A 54 -16.637 2.926 12.110 1.00 21.32 C ATOM 828 O TYR A 54 -16.310 4.060 12.453 1.00 45.21 O ATOM 829 CB TYR A 54 -15.349 0.784 12.231 1.00 33.32 C ATOM 830 CG TYR A 54 -14.478 1.079 13.431 1.00 32.15 C ATOM 831 CD1 TYR A 54 -15.001 1.708 14.554 1.00 1.44 C ATOM 832 CD2 TYR A 54 -13.134 0.729 13.442 1.00 2.13 C ATOM 833 CE1 TYR A 54 -14.208 1.980 15.653 1.00 10.42 C ATOM 834 CE2 TYR A 54 -12.335 0.996 14.537 1.00 21.33 C ATOM 835 CZ TYR A 54 -12.876 1.622 15.640 1.00 34.02 C ATOM 836 OH TYR A 54 -12.084 1.890 16.732 1.00 4.54 O ATOM 0 H TYR A 54 -13.586 2.337 11.490 1.00 71.40 H new ATOM 0 HA TYR A 54 -16.111 1.699 10.441 1.00 73.41 H new ATOM 0 HB2 TYR A 54 -16.288 0.347 12.572 1.00 33.32 H new ATOM 0 HB3 TYR A 54 -14.856 0.036 11.610 1.00 33.32 H new ATOM 0 HD1 TYR A 54 -16.044 1.989 14.569 1.00 1.44 H new ATOM 0 HD2 TYR A 54 -12.706 0.240 12.580 1.00 2.13 H new ATOM 0 HE1 TYR A 54 -14.629 2.471 16.518 1.00 10.42 H new ATOM 0 HE2 TYR A 54 -11.292 0.716 14.529 1.00 21.33 H new ATOM 0 HH TYR A 54 -11.173 1.573 16.561 1.00 4.54 H new TER 846 TYR A 54