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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 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 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot -65:sc= 0.303 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0352 USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= -0.725 (180deg=-2.97!) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 21 GLN : amide:sc= -0.542 X(o=-0.54,f=-0.93) USER MOD Single : A 23 ASN : amide:sc= -2.53 K(o=-2.5,f=-7.9!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 147:sc= 0.503 (180deg=-1.41!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 34 SER OG : rot -52:sc= 0.318 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= -0.42 K(o=-0.42,f=-3.9!) USER MOD Single : A 46 GLN : amide:sc= -1.4 K(o=-1.4,f=-5.3!) 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 -17.718 4.133 4.201 1.00 74.25 N ATOM 2 CA ASP A 2 -17.031 5.404 4.003 1.00 60.11 C ATOM 3 C ASP A 2 -15.559 5.291 4.389 1.00 42.02 C ATOM 4 O ASP A 2 -15.188 5.522 5.539 1.00 10.33 O ATOM 5 CB ASP A 2 -17.703 6.504 4.825 1.00 13.14 C ATOM 6 CG ASP A 2 -17.001 7.840 4.687 1.00 2.44 C ATOM 7 OD1 ASP A 2 -16.991 8.393 3.568 1.00 53.23 O ATOM 8 OD2 ASP A 2 -16.459 8.333 5.700 1.00 54.20 O ATOM 0 HA ASP A 2 -17.093 5.662 2.946 1.00 60.11 H new ATOM 0 HB2 ASP A 2 -18.741 6.608 4.508 1.00 13.14 H new ATOM 0 HB3 ASP A 2 -17.718 6.211 5.875 1.00 13.14 H new ATOM 13 N CYS A 3 -14.725 4.933 3.418 1.00 2.43 N ATOM 14 CA CYS A 3 -13.294 4.788 3.655 1.00 62.22 C ATOM 15 C CYS A 3 -12.488 5.539 2.599 1.00 12.11 C ATOM 16 O CYS A 3 -13.044 6.053 1.627 1.00 21.33 O ATOM 17 CB CYS A 3 -12.902 3.309 3.654 1.00 74.33 C ATOM 18 SG CYS A 3 -14.075 2.229 4.534 1.00 20.21 S ATOM 0 H CYS A 3 -15.016 4.738 2.460 1.00 2.43 H new ATOM 0 HA CYS A 3 -13.069 5.216 4.632 1.00 62.22 H new ATOM 0 HB2 CYS A 3 -12.814 2.968 2.622 1.00 74.33 H new ATOM 0 HB3 CYS A 3 -11.917 3.205 4.109 1.00 74.33 H new ATOM 23 N LYS A 4 -11.176 5.600 2.795 1.00 12.45 N ATOM 24 CA LYS A 4 -10.292 6.287 1.861 1.00 1.12 C ATOM 25 C LYS A 4 -9.067 5.435 1.544 1.00 73.44 C ATOM 26 O LYS A 4 -8.670 4.583 2.338 1.00 34.33 O ATOM 27 CB LYS A 4 -9.853 7.635 2.438 1.00 1.15 C ATOM 28 CG LYS A 4 -9.446 7.566 3.900 1.00 44.44 C ATOM 29 CD LYS A 4 -10.629 7.808 4.821 1.00 3.54 C ATOM 30 CE LYS A 4 -10.769 9.282 5.172 1.00 34.44 C ATOM 31 NZ LYS A 4 -11.836 9.511 6.185 1.00 35.15 N ATOM 0 H LYS A 4 -10.700 5.181 3.594 1.00 12.45 H new ATOM 0 HA LYS A 4 -10.844 6.457 0.937 1.00 1.12 H new ATOM 0 HB2 LYS A 4 -9.015 8.016 1.854 1.00 1.15 H new ATOM 0 HB3 LYS A 4 -10.668 8.350 2.330 1.00 1.15 H new ATOM 0 HG2 LYS A 4 -9.013 6.588 4.112 1.00 44.44 H new ATOM 0 HG3 LYS A 4 -8.672 8.307 4.098 1.00 44.44 H new ATOM 0 HD2 LYS A 4 -11.543 7.459 4.341 1.00 3.54 H new ATOM 0 HD3 LYS A 4 -10.506 7.225 5.734 1.00 3.54 H new ATOM 0 HE2 LYS A 4 -9.819 9.656 5.554 1.00 34.44 H new ATOM 0 HE3 LYS A 4 -10.996 9.850 4.270 1.00 34.44 H new ATOM 0 HZ1 LYS A 4 -11.901 10.527 6.398 1.00 35.15 H new ATOM 0 HZ2 LYS A 4 -12.747 9.177 5.811 1.00 35.15 H new ATOM 0 HZ3 LYS A 4 -11.607 8.989 7.055 1.00 35.15 H new ATOM 45 N ARG A 5 -8.474 5.671 0.379 1.00 42.32 N ATOM 46 CA ARG A 5 -7.295 4.925 -0.043 1.00 62.30 C ATOM 47 C ARG A 5 -6.362 5.804 -0.871 1.00 42.51 C ATOM 48 O ARG A 5 -6.790 6.790 -1.472 1.00 53.12 O ATOM 49 CB ARG A 5 -7.706 3.695 -0.854 1.00 74.12 C ATOM 50 CG ARG A 5 -8.613 4.017 -2.031 1.00 32.33 C ATOM 51 CD ARG A 5 -7.814 4.457 -3.246 1.00 1.42 C ATOM 52 NE ARG A 5 -8.466 4.080 -4.497 1.00 72.30 N ATOM 53 CZ ARG A 5 -7.942 4.305 -5.697 1.00 73.10 C ATOM 54 NH1 ARG A 5 -6.765 4.904 -5.807 1.00 60.35 N ATOM 55 NH2 ARG A 5 -8.597 3.931 -6.789 1.00 12.22 N ATOM 0 H ARG A 5 -8.791 6.373 -0.290 1.00 42.32 H new ATOM 0 HA ARG A 5 -6.763 4.601 0.851 1.00 62.30 H new ATOM 0 HB2 ARG A 5 -6.809 3.197 -1.223 1.00 74.12 H new ATOM 0 HB3 ARG A 5 -8.215 2.990 -0.196 1.00 74.12 H new ATOM 0 HG2 ARG A 5 -9.208 3.139 -2.284 1.00 32.33 H new ATOM 0 HG3 ARG A 5 -9.311 4.805 -1.749 1.00 32.33 H new ATOM 0 HD2 ARG A 5 -7.680 5.538 -3.219 1.00 1.42 H new ATOM 0 HD3 ARG A 5 -6.820 4.011 -3.207 1.00 1.42 H new ATOM 0 HE ARG A 5 -9.374 3.618 -4.447 1.00 72.30 H new ATOM 0 HH11 ARG A 5 -6.260 5.193 -4.969 1.00 60.35 H new ATOM 0 HH12 ARG A 5 -6.364 5.076 -6.729 1.00 60.35 H new ATOM 0 HH21 ARG A 5 -9.503 3.470 -6.707 1.00 12.22 H new ATOM 0 HH22 ARG A 5 -8.194 4.104 -7.710 1.00 12.22 H new ATOM 69 N LYS A 6 -5.084 5.442 -0.896 1.00 50.22 N ATOM 70 CA LYS A 6 -4.089 6.196 -1.650 1.00 54.43 C ATOM 71 C LYS A 6 -2.864 5.337 -1.947 1.00 12.32 C ATOM 72 O LYS A 6 -2.458 4.514 -1.126 1.00 40.24 O ATOM 73 CB LYS A 6 -3.672 7.447 -0.874 1.00 52.51 C ATOM 74 CG LYS A 6 -2.529 8.211 -1.520 1.00 13.11 C ATOM 75 CD LYS A 6 -2.522 9.670 -1.096 1.00 35.21 C ATOM 76 CE LYS A 6 -3.388 10.521 -2.013 1.00 23.42 C ATOM 77 NZ LYS A 6 -2.934 11.938 -2.046 1.00 44.51 N ATOM 0 H LYS A 6 -4.712 4.630 -0.402 1.00 50.22 H new ATOM 0 HA LYS A 6 -4.538 6.496 -2.597 1.00 54.43 H new ATOM 0 HB2 LYS A 6 -4.533 8.109 -0.779 1.00 52.51 H new ATOM 0 HB3 LYS A 6 -3.380 7.158 0.135 1.00 52.51 H new ATOM 0 HG2 LYS A 6 -1.581 7.748 -1.247 1.00 13.11 H new ATOM 0 HG3 LYS A 6 -2.615 8.147 -2.605 1.00 13.11 H new ATOM 0 HD2 LYS A 6 -2.884 9.754 -0.071 1.00 35.21 H new ATOM 0 HD3 LYS A 6 -1.500 10.048 -1.105 1.00 35.21 H new ATOM 0 HE2 LYS A 6 -3.364 10.108 -3.022 1.00 23.42 H new ATOM 0 HE3 LYS A 6 -4.424 10.479 -1.676 1.00 23.42 H new ATOM 0 HZ1 LYS A 6 -3.549 12.485 -2.682 1.00 44.51 H new ATOM 0 HZ2 LYS A 6 -2.981 12.340 -1.088 1.00 44.51 H new ATOM 0 HZ3 LYS A 6 -1.954 11.981 -2.392 1.00 44.51 H new ATOM 91 N VAL A 7 -2.279 5.536 -3.124 1.00 23.44 N ATOM 92 CA VAL A 7 -1.099 4.780 -3.527 1.00 43.51 C ATOM 93 C VAL A 7 0.152 5.651 -3.482 1.00 72.04 C ATOM 94 O VAL A 7 0.119 6.824 -3.856 1.00 63.54 O ATOM 95 CB VAL A 7 -1.259 4.204 -4.946 1.00 63.40 C ATOM 96 CG1 VAL A 7 -1.513 5.318 -5.950 1.00 43.21 C ATOM 97 CG2 VAL A 7 -0.031 3.395 -5.334 1.00 42.41 C ATOM 0 H VAL A 7 -2.603 6.214 -3.814 1.00 23.44 H new ATOM 0 HA VAL A 7 -0.992 3.958 -2.819 1.00 43.51 H new ATOM 0 HB VAL A 7 -2.122 3.538 -4.953 1.00 63.40 H new ATOM 0 HG11 VAL A 7 -1.623 4.891 -6.947 1.00 43.21 H new ATOM 0 HG12 VAL A 7 -2.425 5.850 -5.680 1.00 43.21 H new ATOM 0 HG13 VAL A 7 -0.673 6.012 -5.944 1.00 43.21 H new ATOM 0 HG21 VAL A 7 -0.161 2.995 -6.340 1.00 42.41 H new ATOM 0 HG22 VAL A 7 0.850 4.037 -5.310 1.00 42.41 H new ATOM 0 HG23 VAL A 7 0.100 2.572 -4.631 1.00 42.41 H new ATOM 107 N TYR A 8 1.255 5.069 -3.023 1.00 12.31 N ATOM 108 CA TYR A 8 2.517 5.792 -2.927 1.00 41.11 C ATOM 109 C TYR A 8 3.610 5.088 -3.725 1.00 62.44 C ATOM 110 O TYR A 8 4.358 4.272 -3.188 1.00 4.32 O ATOM 111 CB TYR A 8 2.943 5.923 -1.464 1.00 44.31 C ATOM 112 CG TYR A 8 3.643 7.227 -1.152 1.00 5.23 C ATOM 113 CD1 TYR A 8 3.045 8.446 -1.443 1.00 12.10 C ATOM 114 CD2 TYR A 8 4.904 7.240 -0.567 1.00 74.34 C ATOM 115 CE1 TYR A 8 3.680 9.640 -1.161 1.00 43.32 C ATOM 116 CE2 TYR A 8 5.547 8.428 -0.281 1.00 12.02 C ATOM 117 CZ TYR A 8 4.931 9.626 -0.579 1.00 43.11 C ATOM 118 OH TYR A 8 5.568 10.812 -0.296 1.00 63.13 O ATOM 0 H TYR A 8 1.300 4.099 -2.712 1.00 12.31 H new ATOM 0 HA TYR A 8 2.369 6.787 -3.347 1.00 41.11 H new ATOM 0 HB2 TYR A 8 2.062 5.832 -0.828 1.00 44.31 H new ATOM 0 HB3 TYR A 8 3.606 5.095 -1.212 1.00 44.31 H new ATOM 0 HD1 TYR A 8 2.066 8.461 -1.898 1.00 12.10 H new ATOM 0 HD2 TYR A 8 5.389 6.304 -0.332 1.00 74.34 H new ATOM 0 HE1 TYR A 8 3.200 10.579 -1.395 1.00 43.32 H new ATOM 0 HE2 TYR A 8 6.527 8.419 0.173 1.00 12.02 H new ATOM 0 HH TYR A 8 6.439 10.626 0.112 1.00 63.13 H new ATOM 128 N GLU A 9 3.694 5.411 -5.013 1.00 3.24 N ATOM 129 CA GLU A 9 4.695 4.809 -5.886 1.00 45.10 C ATOM 130 C GLU A 9 6.104 5.092 -5.374 1.00 44.31 C ATOM 131 O GLU A 9 7.054 4.389 -5.717 1.00 12.32 O ATOM 132 CB GLU A 9 4.543 5.339 -7.313 1.00 43.34 C ATOM 133 CG GLU A 9 5.047 6.762 -7.491 1.00 40.24 C ATOM 134 CD GLU A 9 4.337 7.497 -8.611 1.00 74.21 C ATOM 135 OE1 GLU A 9 4.571 7.151 -9.789 1.00 2.14 O ATOM 136 OE2 GLU A 9 3.548 8.417 -8.312 1.00 50.21 O ATOM 0 H GLU A 9 3.082 6.085 -5.473 1.00 3.24 H new ATOM 0 HA GLU A 9 4.538 3.730 -5.888 1.00 45.10 H new ATOM 0 HB2 GLU A 9 5.084 4.683 -7.995 1.00 43.34 H new ATOM 0 HB3 GLU A 9 3.492 5.297 -7.597 1.00 43.34 H new ATOM 0 HG2 GLU A 9 4.912 7.310 -6.559 1.00 40.24 H new ATOM 0 HG3 GLU A 9 6.117 6.741 -7.696 1.00 40.24 H new ATOM 143 N ASN A 10 6.232 6.128 -4.552 1.00 2.25 N ATOM 144 CA ASN A 10 7.526 6.506 -3.993 1.00 15.15 C ATOM 145 C ASN A 10 8.149 5.341 -3.230 1.00 1.24 C ATOM 146 O ASN A 10 9.370 5.252 -3.103 1.00 64.12 O ATOM 147 CB ASN A 10 7.370 7.712 -3.065 1.00 5.44 C ATOM 148 CG ASN A 10 7.628 9.027 -3.776 1.00 74.54 C ATOM 149 OD1 ASN A 10 8.735 9.563 -3.732 1.00 15.43 O ATOM 150 ND2 ASN A 10 6.602 9.551 -4.439 1.00 25.31 N ATOM 0 H ASN A 10 5.456 6.721 -4.258 1.00 2.25 H new ATOM 0 HA ASN A 10 8.187 6.773 -4.818 1.00 15.15 H new ATOM 0 HB2 ASN A 10 6.363 7.719 -2.649 1.00 5.44 H new ATOM 0 HB3 ASN A 10 8.060 7.614 -2.227 1.00 5.44 H new ATOM 0 HD21 ASN A 10 6.715 10.433 -4.939 1.00 25.31 H new ATOM 0 HD22 ASN A 10 5.702 9.071 -4.448 1.00 25.31 H new ATOM 157 N TYR A 11 7.303 4.450 -2.725 1.00 3.41 N ATOM 158 CA TYR A 11 7.771 3.292 -1.974 1.00 14.23 C ATOM 159 C TYR A 11 8.403 2.259 -2.902 1.00 55.04 C ATOM 160 O TYR A 11 8.116 2.204 -4.098 1.00 1.30 O ATOM 161 CB TYR A 11 6.614 2.657 -1.201 1.00 15.44 C ATOM 162 CG TYR A 11 6.317 3.343 0.115 1.00 31.01 C ATOM 163 CD1 TYR A 11 7.334 3.629 1.017 1.00 60.41 C ATOM 164 CD2 TYR A 11 5.019 3.703 0.455 1.00 23.14 C ATOM 165 CE1 TYR A 11 7.067 4.253 2.220 1.00 5.11 C ATOM 166 CE2 TYR A 11 4.744 4.330 1.656 1.00 53.13 C ATOM 167 CZ TYR A 11 5.771 4.602 2.534 1.00 3.22 C ATOM 168 OH TYR A 11 5.501 5.225 3.732 1.00 54.55 O ATOM 0 H TYR A 11 6.289 4.508 -2.822 1.00 3.41 H new ATOM 0 HA TYR A 11 8.529 3.632 -1.268 1.00 14.23 H new ATOM 0 HB2 TYR A 11 5.718 2.677 -1.822 1.00 15.44 H new ATOM 0 HB3 TYR A 11 6.847 1.609 -1.011 1.00 15.44 H new ATOM 0 HD1 TYR A 11 8.351 3.359 0.773 1.00 60.41 H new ATOM 0 HD2 TYR A 11 4.212 3.490 -0.230 1.00 23.14 H new ATOM 0 HE1 TYR A 11 7.869 4.466 2.911 1.00 5.11 H new ATOM 0 HE2 TYR A 11 3.730 4.605 1.905 1.00 53.13 H new ATOM 0 HH TYR A 11 5.698 4.612 4.471 1.00 54.55 H new ATOM 178 N PRO A 12 9.285 1.419 -2.339 1.00 12.52 N ATOM 179 CA PRO A 12 9.975 0.372 -3.096 1.00 41.44 C ATOM 180 C PRO A 12 9.034 -0.748 -3.527 1.00 4.21 C ATOM 181 O PRO A 12 8.277 -1.282 -2.717 1.00 15.15 O ATOM 182 CB PRO A 12 11.016 -0.154 -2.106 1.00 24.15 C ATOM 183 CG PRO A 12 10.447 0.148 -0.763 1.00 44.51 C ATOM 184 CD PRO A 12 9.674 1.428 -0.919 1.00 61.01 C ATOM 0 HA PRO A 12 10.404 0.754 -4.023 1.00 41.44 H new ATOM 0 HB2 PRO A 12 11.180 -1.224 -2.235 1.00 24.15 H new ATOM 0 HB3 PRO A 12 11.980 0.336 -2.247 1.00 24.15 H new ATOM 0 HG2 PRO A 12 9.799 -0.660 -0.423 1.00 44.51 H new ATOM 0 HG3 PRO A 12 11.237 0.257 -0.020 1.00 44.51 H new ATOM 0 HD2 PRO A 12 8.803 1.454 -0.264 1.00 61.01 H new ATOM 0 HD3 PRO A 12 10.283 2.298 -0.675 1.00 61.01 H new ATOM 192 N VAL A 13 9.089 -1.101 -4.808 1.00 62.10 N ATOM 193 CA VAL A 13 8.243 -2.159 -5.345 1.00 71.33 C ATOM 194 C VAL A 13 8.641 -3.519 -4.785 1.00 34.51 C ATOM 195 O VAL A 13 7.805 -4.413 -4.641 1.00 43.32 O ATOM 196 CB VAL A 13 8.315 -2.209 -6.883 1.00 23.11 C ATOM 197 CG1 VAL A 13 7.448 -3.337 -7.422 1.00 44.32 C ATOM 198 CG2 VAL A 13 7.897 -0.873 -7.480 1.00 22.12 C ATOM 0 H VAL A 13 9.710 -0.669 -5.492 1.00 62.10 H new ATOM 0 HA VAL A 13 7.221 -1.930 -5.043 1.00 71.33 H new ATOM 0 HB VAL A 13 9.347 -2.405 -7.175 1.00 23.11 H new ATOM 0 HG11 VAL A 13 7.512 -3.357 -8.510 1.00 44.32 H new ATOM 0 HG12 VAL A 13 7.798 -4.288 -7.021 1.00 44.32 H new ATOM 0 HG13 VAL A 13 6.413 -3.175 -7.122 1.00 44.32 H new ATOM 0 HG21 VAL A 13 7.954 -0.927 -8.567 1.00 22.12 H new ATOM 0 HG22 VAL A 13 6.874 -0.645 -7.181 1.00 22.12 H new ATOM 0 HG23 VAL A 13 8.563 -0.089 -7.120 1.00 22.12 H new ATOM 208 N SER A 14 9.923 -3.671 -4.468 1.00 53.13 N ATOM 209 CA SER A 14 10.434 -4.924 -3.926 1.00 13.44 C ATOM 210 C SER A 14 9.668 -5.323 -2.668 1.00 73.54 C ATOM 211 O SER A 14 9.526 -6.508 -2.363 1.00 24.14 O ATOM 212 CB SER A 14 11.925 -4.797 -3.609 1.00 30.24 C ATOM 213 OG SER A 14 12.241 -3.493 -3.154 1.00 32.03 O ATOM 0 H SER A 14 10.627 -2.941 -4.577 1.00 53.13 H new ATOM 0 HA SER A 14 10.295 -5.700 -4.678 1.00 13.44 H new ATOM 0 HB2 SER A 14 12.202 -5.528 -2.849 1.00 30.24 H new ATOM 0 HB3 SER A 14 12.510 -5.026 -4.500 1.00 30.24 H new ATOM 0 HG SER A 14 13.199 -3.439 -2.957 1.00 32.03 H new ATOM 219 N LYS A 15 9.175 -4.326 -1.941 1.00 25.43 N ATOM 220 CA LYS A 15 8.421 -4.572 -0.716 1.00 44.24 C ATOM 221 C LYS A 15 7.035 -5.121 -1.033 1.00 13.22 C ATOM 222 O LYS A 15 6.418 -5.792 -0.204 1.00 70.11 O ATOM 223 CB LYS A 15 8.297 -3.281 0.096 1.00 23.03 C ATOM 224 CG LYS A 15 9.428 -3.077 1.090 1.00 44.12 C ATOM 225 CD LYS A 15 10.784 -3.104 0.404 1.00 22.23 C ATOM 226 CE LYS A 15 11.901 -2.713 1.360 1.00 13.54 C ATOM 227 NZ LYS A 15 11.654 -1.384 1.987 1.00 61.30 N ATOM 0 H LYS A 15 9.284 -3.340 -2.178 1.00 25.43 H new ATOM 0 HA LYS A 15 8.960 -5.314 -0.128 1.00 44.24 H new ATOM 0 HB2 LYS A 15 8.268 -2.433 -0.588 1.00 23.03 H new ATOM 0 HB3 LYS A 15 7.349 -3.289 0.634 1.00 23.03 H new ATOM 0 HG2 LYS A 15 9.297 -2.123 1.601 1.00 44.12 H new ATOM 0 HG3 LYS A 15 9.389 -3.855 1.852 1.00 44.12 H new ATOM 0 HD2 LYS A 15 10.974 -4.103 0.010 1.00 22.23 H new ATOM 0 HD3 LYS A 15 10.776 -2.422 -0.446 1.00 22.23 H new ATOM 0 HE2 LYS A 15 11.995 -3.470 2.138 1.00 13.54 H new ATOM 0 HE3 LYS A 15 12.849 -2.690 0.822 1.00 13.54 H new ATOM 0 HZ1 LYS A 15 12.490 -0.779 1.859 1.00 61.30 H new ATOM 0 HZ2 LYS A 15 10.830 -0.936 1.537 1.00 61.30 H new ATOM 0 HZ3 LYS A 15 11.469 -1.508 3.003 1.00 61.30 H new ATOM 241 N CYS A 16 6.549 -4.835 -2.235 1.00 51.42 N ATOM 242 CA CYS A 16 5.235 -5.301 -2.662 1.00 12.45 C ATOM 243 C CYS A 16 5.096 -6.805 -2.450 1.00 21.30 C ATOM 244 O CYS A 16 4.017 -7.299 -2.123 1.00 62.11 O ATOM 245 CB CYS A 16 5.002 -4.958 -4.134 1.00 51.21 C ATOM 246 SG CYS A 16 3.379 -5.485 -4.773 1.00 64.41 S ATOM 0 H CYS A 16 7.046 -4.281 -2.933 1.00 51.42 H new ATOM 0 HA CYS A 16 4.483 -4.796 -2.056 1.00 12.45 H new ATOM 0 HB2 CYS A 16 5.099 -3.880 -4.265 1.00 51.21 H new ATOM 0 HB3 CYS A 16 5.785 -5.424 -4.733 1.00 51.21 H new ATOM 251 N GLN A 17 6.197 -7.527 -2.639 1.00 15.12 N ATOM 252 CA GLN A 17 6.198 -8.975 -2.469 1.00 41.00 C ATOM 253 C GLN A 17 5.754 -9.358 -1.060 1.00 62.33 C ATOM 254 O GLN A 17 5.155 -10.414 -0.853 1.00 60.21 O ATOM 255 CB GLN A 17 7.591 -9.542 -2.749 1.00 55.14 C ATOM 256 CG GLN A 17 8.150 -9.137 -4.103 1.00 73.53 C ATOM 257 CD GLN A 17 9.480 -9.799 -4.406 1.00 41.33 C ATOM 258 OE1 GLN A 17 10.080 -10.439 -3.543 1.00 33.34 O ATOM 259 NE2 GLN A 17 9.950 -9.646 -5.639 1.00 75.23 N ATOM 0 H GLN A 17 7.098 -7.133 -2.909 1.00 15.12 H new ATOM 0 HA GLN A 17 5.491 -9.400 -3.182 1.00 41.00 H new ATOM 0 HB2 GLN A 17 8.274 -9.208 -1.968 1.00 55.14 H new ATOM 0 HB3 GLN A 17 7.550 -10.630 -2.692 1.00 55.14 H new ATOM 0 HG2 GLN A 17 7.433 -9.398 -4.881 1.00 73.53 H new ATOM 0 HG3 GLN A 17 8.272 -8.054 -4.133 1.00 73.53 H new ATOM 0 HE21 GLN A 17 9.420 -9.107 -6.324 1.00 75.23 H new ATOM 0 HE22 GLN A 17 10.841 -10.067 -5.901 1.00 75.23 H new ATOM 268 N LEU A 18 6.052 -8.495 -0.096 1.00 64.40 N ATOM 269 CA LEU A 18 5.685 -8.744 1.293 1.00 4.31 C ATOM 270 C LEU A 18 4.248 -8.310 1.562 1.00 35.00 C ATOM 271 O LEU A 18 3.836 -7.215 1.179 1.00 25.12 O ATOM 272 CB LEU A 18 6.637 -8.002 2.233 1.00 23.13 C ATOM 273 CG LEU A 18 7.959 -8.707 2.544 1.00 53.52 C ATOM 274 CD1 LEU A 18 7.773 -9.720 3.662 1.00 62.31 C ATOM 275 CD2 LEU A 18 8.508 -9.382 1.295 1.00 4.20 C ATOM 0 H LEU A 18 6.547 -7.617 -0.251 1.00 64.40 H new ATOM 0 HA LEU A 18 5.763 -9.815 1.477 1.00 4.31 H new ATOM 0 HB2 LEU A 18 6.861 -7.029 1.796 1.00 23.13 H new ATOM 0 HB3 LEU A 18 6.117 -7.817 3.173 1.00 23.13 H new ATOM 0 HG LEU A 18 8.679 -7.959 2.876 1.00 53.52 H new ATOM 0 HD11 LEU A 18 8.724 -10.212 3.869 1.00 62.31 H new ATOM 0 HD12 LEU A 18 7.424 -9.211 4.560 1.00 62.31 H new ATOM 0 HD13 LEU A 18 7.038 -10.465 3.359 1.00 62.31 H new ATOM 0 HD21 LEU A 18 9.448 -9.879 1.533 1.00 4.20 H new ATOM 0 HD22 LEU A 18 7.790 -10.118 0.934 1.00 4.20 H new ATOM 0 HD23 LEU A 18 8.679 -8.633 0.522 1.00 4.20 H new ATOM 287 N ALA A 19 3.488 -9.177 2.224 1.00 22.21 N ATOM 288 CA ALA A 19 2.097 -8.883 2.548 1.00 41.52 C ATOM 289 C ALA A 19 1.981 -8.227 3.921 1.00 75.43 C ATOM 290 O ALA A 19 1.057 -7.455 4.173 1.00 32.45 O ATOM 291 CB ALA A 19 1.262 -10.153 2.495 1.00 41.05 C ATOM 0 H ALA A 19 3.812 -10.089 2.546 1.00 22.21 H new ATOM 0 HA ALA A 19 1.717 -8.182 1.805 1.00 41.52 H new ATOM 0 HB1 ALA A 19 0.226 -9.918 2.739 1.00 41.05 H new ATOM 0 HB2 ALA A 19 1.311 -10.579 1.493 1.00 41.05 H new ATOM 0 HB3 ALA A 19 1.650 -10.874 3.215 1.00 41.05 H new ATOM 297 N ASN A 20 2.923 -8.543 4.804 1.00 53.54 N ATOM 298 CA ASN A 20 2.923 -7.985 6.152 1.00 70.42 C ATOM 299 C ASN A 20 3.723 -6.687 6.203 1.00 63.42 C ATOM 300 O ASN A 20 3.641 -5.936 7.174 1.00 42.41 O ATOM 301 CB ASN A 20 3.505 -8.995 7.143 1.00 75.30 C ATOM 302 CG ASN A 20 2.548 -10.136 7.435 1.00 74.15 C ATOM 303 OD1 ASN A 20 1.391 -9.914 7.794 1.00 25.25 O ATOM 304 ND2 ASN A 20 3.027 -11.364 7.279 1.00 72.22 N ATOM 0 H ASN A 20 3.695 -9.181 4.611 1.00 53.54 H new ATOM 0 HA ASN A 20 1.892 -7.766 6.429 1.00 70.42 H new ATOM 0 HB2 ASN A 20 4.435 -9.398 6.743 1.00 75.30 H new ATOM 0 HB3 ASN A 20 3.753 -8.485 8.074 1.00 75.30 H new ATOM 0 HD21 ASN A 20 2.430 -12.171 7.458 1.00 72.22 H new ATOM 0 HD22 ASN A 20 3.992 -11.501 6.980 1.00 72.22 H new ATOM 311 N GLN A 21 4.496 -6.433 5.152 1.00 52.13 N ATOM 312 CA GLN A 21 5.310 -5.225 5.077 1.00 31.14 C ATOM 313 C GLN A 21 4.483 -4.039 4.594 1.00 14.23 C ATOM 314 O GLN A 21 4.631 -2.921 5.091 1.00 62.41 O ATOM 315 CB GLN A 21 6.502 -5.445 4.144 1.00 74.25 C ATOM 316 CG GLN A 21 7.453 -4.261 4.081 1.00 74.11 C ATOM 317 CD GLN A 21 8.566 -4.352 5.105 1.00 23.42 C ATOM 318 OE1 GLN A 21 8.315 -4.473 6.304 1.00 33.00 O ATOM 319 NE2 GLN A 21 9.808 -4.295 4.636 1.00 14.21 N ATOM 0 H GLN A 21 4.576 -7.047 4.341 1.00 52.13 H new ATOM 0 HA GLN A 21 5.678 -5.003 6.079 1.00 31.14 H new ATOM 0 HB2 GLN A 21 7.053 -6.326 4.474 1.00 74.25 H new ATOM 0 HB3 GLN A 21 6.133 -5.657 3.141 1.00 74.25 H new ATOM 0 HG2 GLN A 21 7.887 -4.201 3.083 1.00 74.11 H new ATOM 0 HG3 GLN A 21 6.892 -3.340 4.241 1.00 74.11 H new ATOM 0 HE21 GLN A 21 9.971 -4.194 3.634 1.00 14.21 H new ATOM 0 HE22 GLN A 21 10.599 -4.352 5.278 1.00 14.21 H new ATOM 328 N CYS A 22 3.611 -4.288 3.623 1.00 13.33 N ATOM 329 CA CYS A 22 2.760 -3.241 3.071 1.00 2.43 C ATOM 330 C CYS A 22 1.893 -2.614 4.160 1.00 30.14 C ATOM 331 O CYS A 22 2.024 -1.431 4.468 1.00 1.20 O ATOM 332 CB CYS A 22 1.872 -3.808 1.961 1.00 23.12 C ATOM 333 SG CYS A 22 2.151 -3.052 0.328 1.00 1.32 S ATOM 0 H CYS A 22 3.475 -5.207 3.202 1.00 13.33 H new ATOM 0 HA CYS A 22 3.404 -2.467 2.653 1.00 2.43 H new ATOM 0 HB2 CYS A 22 2.043 -4.882 1.886 1.00 23.12 H new ATOM 0 HB3 CYS A 22 0.827 -3.670 2.240 1.00 23.12 H new ATOM 338 N ASN A 23 1.008 -3.418 4.740 1.00 62.24 N ATOM 339 CA ASN A 23 0.120 -2.943 5.794 1.00 32.32 C ATOM 340 C ASN A 23 0.918 -2.382 6.967 1.00 51.22 C ATOM 341 O ASN A 23 0.444 -1.507 7.691 1.00 2.21 O ATOM 342 CB ASN A 23 -0.786 -4.079 6.277 1.00 1.41 C ATOM 343 CG ASN A 23 -0.139 -4.910 7.368 1.00 14.52 C ATOM 344 OD1 ASN A 23 -0.020 -4.469 8.511 1.00 35.21 O ATOM 345 ND2 ASN A 23 0.282 -6.119 7.019 1.00 64.33 N ATOM 0 H ASN A 23 0.887 -4.401 4.498 1.00 62.24 H new ATOM 0 HA ASN A 23 -0.497 -2.144 5.382 1.00 32.32 H new ATOM 0 HB2 ASN A 23 -1.721 -3.661 6.649 1.00 1.41 H new ATOM 0 HB3 ASN A 23 -1.037 -4.723 5.434 1.00 1.41 H new ATOM 0 HD21 ASN A 23 0.725 -6.724 7.710 1.00 64.33 H new ATOM 0 HD22 ASN A 23 0.163 -6.443 6.059 1.00 64.33 H new ATOM 352 N TYR A 24 2.132 -2.890 7.146 1.00 21.12 N ATOM 353 CA TYR A 24 2.996 -2.440 8.231 1.00 24.24 C ATOM 354 C TYR A 24 3.435 -0.995 8.015 1.00 34.41 C ATOM 355 O TYR A 24 3.400 -0.180 8.937 1.00 43.33 O ATOM 356 CB TYR A 24 4.224 -3.346 8.342 1.00 71.21 C ATOM 357 CG TYR A 24 5.307 -2.791 9.239 1.00 22.14 C ATOM 358 CD1 TYR A 24 5.205 -2.882 10.622 1.00 70.12 C ATOM 359 CD2 TYR A 24 6.432 -2.177 8.704 1.00 32.51 C ATOM 360 CE1 TYR A 24 6.192 -2.376 11.446 1.00 44.23 C ATOM 361 CE2 TYR A 24 7.425 -1.669 9.519 1.00 12.23 C ATOM 362 CZ TYR A 24 7.300 -1.770 10.889 1.00 32.34 C ATOM 363 OH TYR A 24 8.286 -1.266 11.707 1.00 62.12 O ATOM 0 H TYR A 24 2.540 -3.613 6.554 1.00 21.12 H new ATOM 0 HA TYR A 24 2.428 -2.493 9.160 1.00 24.24 H new ATOM 0 HB2 TYR A 24 3.914 -4.320 8.721 1.00 71.21 H new ATOM 0 HB3 TYR A 24 4.636 -3.508 7.346 1.00 71.21 H new ATOM 0 HD1 TYR A 24 4.339 -3.356 11.060 1.00 70.12 H new ATOM 0 HD2 TYR A 24 6.532 -2.095 7.632 1.00 32.51 H new ATOM 0 HE1 TYR A 24 6.097 -2.454 12.519 1.00 44.23 H new ATOM 0 HE2 TYR A 24 8.294 -1.196 9.086 1.00 12.23 H new ATOM 0 HH TYR A 24 8.997 -0.873 11.159 1.00 62.12 H new ATOM 373 N ASP A 25 3.847 -0.685 6.791 1.00 71.33 N ATOM 374 CA ASP A 25 4.291 0.661 6.451 1.00 32.02 C ATOM 375 C ASP A 25 3.099 1.591 6.248 1.00 54.12 C ATOM 376 O ASP A 25 3.198 2.801 6.455 1.00 63.22 O ATOM 377 CB ASP A 25 5.153 0.633 5.189 1.00 41.45 C ATOM 378 CG ASP A 25 5.296 2.003 4.555 1.00 73.15 C ATOM 379 OD1 ASP A 25 4.344 2.445 3.875 1.00 22.14 O ATOM 380 OD2 ASP A 25 6.357 2.635 4.739 1.00 64.45 O ATOM 0 H ASP A 25 3.883 -1.348 6.017 1.00 71.33 H new ATOM 0 HA ASP A 25 4.888 1.041 7.280 1.00 32.02 H new ATOM 0 HB2 ASP A 25 6.141 0.245 5.436 1.00 41.45 H new ATOM 0 HB3 ASP A 25 4.712 -0.054 4.467 1.00 41.45 H new ATOM 385 N CYS A 26 1.971 1.019 5.838 1.00 3.14 N ATOM 386 CA CYS A 26 0.760 1.796 5.605 1.00 74.42 C ATOM 387 C CYS A 26 0.091 2.171 6.924 1.00 42.24 C ATOM 388 O CYS A 26 -0.152 3.347 7.197 1.00 72.45 O ATOM 389 CB CYS A 26 -0.217 1.004 4.732 1.00 2.24 C ATOM 390 SG CYS A 26 0.263 0.908 2.978 1.00 54.24 S ATOM 0 H CYS A 26 1.871 0.020 5.660 1.00 3.14 H new ATOM 0 HA CYS A 26 1.040 2.713 5.087 1.00 74.42 H new ATOM 0 HB2 CYS A 26 -0.305 -0.007 5.129 1.00 2.24 H new ATOM 0 HB3 CYS A 26 -1.204 1.461 4.803 1.00 2.24 H new ATOM 395 N LYS A 27 -0.203 1.164 7.739 1.00 2.12 N ATOM 396 CA LYS A 27 -0.841 1.387 9.031 1.00 34.25 C ATOM 397 C LYS A 27 0.084 2.153 9.971 1.00 65.43 C ATOM 398 O LYS A 27 -0.339 2.625 11.027 1.00 64.11 O ATOM 399 CB LYS A 27 -1.238 0.051 9.665 1.00 61.14 C ATOM 400 CG LYS A 27 -2.145 -0.793 8.786 1.00 1.10 C ATOM 401 CD LYS A 27 -2.033 -2.270 9.126 1.00 44.03 C ATOM 402 CE LYS A 27 -2.749 -2.598 10.427 1.00 41.11 C ATOM 403 NZ LYS A 27 -4.226 -2.463 10.297 1.00 54.51 N ATOM 0 H LYS A 27 -0.010 0.185 7.528 1.00 2.12 H new ATOM 0 HA LYS A 27 -1.737 1.985 8.866 1.00 34.25 H new ATOM 0 HB2 LYS A 27 -0.335 -0.516 9.892 1.00 61.14 H new ATOM 0 HB3 LYS A 27 -1.741 0.243 10.613 1.00 61.14 H new ATOM 0 HG2 LYS A 27 -3.178 -0.468 8.909 1.00 1.10 H new ATOM 0 HG3 LYS A 27 -1.885 -0.639 7.739 1.00 1.10 H new ATOM 0 HD2 LYS A 27 -2.457 -2.864 8.316 1.00 44.03 H new ATOM 0 HD3 LYS A 27 -0.982 -2.547 9.208 1.00 44.03 H new ATOM 0 HE2 LYS A 27 -2.503 -3.616 10.730 1.00 41.11 H new ATOM 0 HE3 LYS A 27 -2.392 -1.935 11.215 1.00 41.11 H new ATOM 0 HZ1 LYS A 27 -4.694 -3.165 10.906 1.00 54.51 H new ATOM 0 HZ2 LYS A 27 -4.514 -1.507 10.586 1.00 54.51 H new ATOM 0 HZ3 LYS A 27 -4.504 -2.623 9.308 1.00 54.51 H new ATOM 417 N LEU A 28 1.349 2.273 9.580 1.00 34.13 N ATOM 418 CA LEU A 28 2.334 2.983 10.388 1.00 60.30 C ATOM 419 C LEU A 28 2.196 4.492 10.214 1.00 71.04 C ATOM 420 O LEU A 28 1.912 5.214 11.169 1.00 20.45 O ATOM 421 CB LEU A 28 3.748 2.541 10.007 1.00 64.22 C ATOM 422 CG LEU A 28 4.889 3.415 10.531 1.00 74.20 C ATOM 423 CD1 LEU A 28 6.031 2.552 11.041 1.00 21.45 C ATOM 424 CD2 LEU A 28 5.377 4.362 9.445 1.00 64.31 C ATOM 0 H LEU A 28 1.716 1.888 8.709 1.00 34.13 H new ATOM 0 HA LEU A 28 2.153 2.739 11.435 1.00 60.30 H new ATOM 0 HB2 LEU A 28 3.900 1.524 10.370 1.00 64.22 H new ATOM 0 HB3 LEU A 28 3.815 2.504 8.920 1.00 64.22 H new ATOM 0 HG LEU A 28 4.512 4.011 11.362 1.00 74.20 H new ATOM 0 HD11 LEU A 28 6.833 3.191 11.410 1.00 21.45 H new ATOM 0 HD12 LEU A 28 5.673 1.916 11.850 1.00 21.45 H new ATOM 0 HD13 LEU A 28 6.407 1.929 10.229 1.00 21.45 H new ATOM 0 HD21 LEU A 28 6.189 4.976 9.835 1.00 64.31 H new ATOM 0 HD22 LEU A 28 5.736 3.785 8.593 1.00 64.31 H new ATOM 0 HD23 LEU A 28 4.556 5.005 9.127 1.00 64.31 H new ATOM 436 N ASP A 29 2.397 4.961 8.988 1.00 73.24 N ATOM 437 CA ASP A 29 2.292 6.384 8.687 1.00 75.33 C ATOM 438 C ASP A 29 0.894 6.731 8.183 1.00 41.14 C ATOM 439 O ASP A 29 0.246 7.644 8.695 1.00 21.31 O ATOM 440 CB ASP A 29 3.337 6.786 7.645 1.00 71.25 C ATOM 441 CG ASP A 29 4.603 7.332 8.275 1.00 71.33 C ATOM 442 OD1 ASP A 29 4.504 7.989 9.332 1.00 55.52 O ATOM 443 OD2 ASP A 29 5.693 7.100 7.713 1.00 51.25 O ATOM 0 H ASP A 29 2.634 4.377 8.186 1.00 73.24 H new ATOM 0 HA ASP A 29 2.476 6.939 9.607 1.00 75.33 H new ATOM 0 HB2 ASP A 29 3.585 5.920 7.031 1.00 71.25 H new ATOM 0 HB3 ASP A 29 2.912 7.538 6.980 1.00 71.25 H new ATOM 448 N LYS A 30 0.434 5.996 7.176 1.00 54.14 N ATOM 449 CA LYS A 30 -0.886 6.225 6.602 1.00 52.21 C ATOM 450 C LYS A 30 -1.983 5.796 7.571 1.00 71.40 C ATOM 451 O LYS A 30 -3.163 6.075 7.353 1.00 22.54 O ATOM 452 CB LYS A 30 -1.030 5.463 5.283 1.00 55.12 C ATOM 453 CG LYS A 30 0.171 5.603 4.365 1.00 22.51 C ATOM 454 CD LYS A 30 -0.231 6.114 2.992 1.00 22.21 C ATOM 455 CE LYS A 30 -0.166 7.632 2.922 1.00 61.33 C ATOM 456 NZ LYS A 30 -1.488 8.258 3.200 1.00 34.45 N ATOM 0 H LYS A 30 0.957 5.236 6.740 1.00 54.14 H new ATOM 0 HA LYS A 30 -0.991 7.293 6.411 1.00 52.21 H new ATOM 0 HB2 LYS A 30 -1.190 4.407 5.499 1.00 55.12 H new ATOM 0 HB3 LYS A 30 -1.918 5.820 4.762 1.00 55.12 H new ATOM 0 HG2 LYS A 30 0.893 6.287 4.811 1.00 22.51 H new ATOM 0 HG3 LYS A 30 0.667 4.638 4.264 1.00 22.51 H new ATOM 0 HD2 LYS A 30 0.427 5.685 2.236 1.00 22.21 H new ATOM 0 HD3 LYS A 30 -1.243 5.781 2.760 1.00 22.21 H new ATOM 0 HE2 LYS A 30 0.567 7.997 3.641 1.00 61.33 H new ATOM 0 HE3 LYS A 30 0.179 7.935 1.933 1.00 61.33 H new ATOM 0 HZ1 LYS A 30 -1.401 9.293 3.143 1.00 34.45 H new ATOM 0 HZ2 LYS A 30 -2.182 7.929 2.499 1.00 34.45 H new ATOM 0 HZ3 LYS A 30 -1.806 7.990 4.153 1.00 34.45 H new ATOM 470 N HIS A 31 -1.586 5.116 8.643 1.00 52.21 N ATOM 471 CA HIS A 31 -2.536 4.650 9.647 1.00 11.11 C ATOM 472 C HIS A 31 -3.674 3.869 8.998 1.00 22.31 C ATOM 473 O HIS A 31 -4.777 3.798 9.538 1.00 71.51 O ATOM 474 CB HIS A 31 -3.099 5.834 10.435 1.00 1.23 C ATOM 475 CG HIS A 31 -2.141 6.393 11.442 1.00 55.11 C ATOM 476 ND1 HIS A 31 -1.680 5.673 12.523 1.00 31.31 N ATOM 477 CD2 HIS A 31 -1.557 7.612 11.526 1.00 60.11 C ATOM 478 CE1 HIS A 31 -0.854 6.424 13.230 1.00 41.44 C ATOM 479 NE2 HIS A 31 -0.762 7.606 12.645 1.00 32.45 N ATOM 0 H HIS A 31 -0.614 4.876 8.838 1.00 52.21 H new ATOM 0 HA HIS A 31 -2.007 3.986 10.331 1.00 11.11 H new ATOM 0 HB2 HIS A 31 -3.382 6.623 9.738 1.00 1.23 H new ATOM 0 HB3 HIS A 31 -4.009 5.520 10.947 1.00 1.23 H new ATOM 0 HD2 HIS A 31 -1.692 8.435 10.840 1.00 60.11 H new ATOM 0 HE1 HIS A 31 -0.341 6.123 14.132 1.00 41.44 H new ATOM 0 HE2 HIS A 31 -0.193 8.387 12.972 1.00 32.45 H new ATOM 487 N ALA A 32 -3.396 3.284 7.837 1.00 14.20 N ATOM 488 CA ALA A 32 -4.396 2.507 7.115 1.00 20.34 C ATOM 489 C ALA A 32 -4.869 1.317 7.943 1.00 10.04 C ATOM 490 O ALA A 32 -4.635 1.257 9.151 1.00 64.34 O ATOM 491 CB ALA A 32 -3.836 2.035 5.782 1.00 62.51 C ATOM 0 H ALA A 32 -2.487 3.334 7.377 1.00 14.20 H new ATOM 0 HA ALA A 32 -5.255 3.151 6.928 1.00 20.34 H new ATOM 0 HB1 ALA A 32 -4.593 1.456 5.254 1.00 62.51 H new ATOM 0 HB2 ALA A 32 -3.554 2.899 5.180 1.00 62.51 H new ATOM 0 HB3 ALA A 32 -2.959 1.412 5.956 1.00 62.51 H new ATOM 497 N ARG A 33 -5.538 0.373 7.289 1.00 43.24 N ATOM 498 CA ARG A 33 -6.046 -0.813 7.965 1.00 63.23 C ATOM 499 C ARG A 33 -5.689 -2.077 7.188 1.00 30.22 C ATOM 500 O ARG A 33 -5.334 -3.099 7.774 1.00 22.33 O ATOM 501 CB ARG A 33 -7.562 -0.718 8.137 1.00 71.45 C ATOM 502 CG ARG A 33 -8.100 -1.564 9.279 1.00 20.14 C ATOM 503 CD ARG A 33 -9.620 -1.613 9.270 1.00 52.20 C ATOM 504 NE ARG A 33 -10.152 -2.332 10.424 1.00 73.32 N ATOM 505 CZ ARG A 33 -10.129 -1.854 11.662 1.00 12.32 C ATOM 506 NH1 ARG A 33 -9.603 -0.661 11.906 1.00 30.22 N ATOM 507 NH2 ARG A 33 -10.634 -2.568 12.660 1.00 24.14 N ATOM 0 H ARG A 33 -5.741 0.407 6.290 1.00 43.24 H new ATOM 0 HA ARG A 33 -5.579 -0.868 8.948 1.00 63.23 H new ATOM 0 HB2 ARG A 33 -7.835 0.323 8.308 1.00 71.45 H new ATOM 0 HB3 ARG A 33 -8.044 -1.026 7.209 1.00 71.45 H new ATOM 0 HG2 ARG A 33 -7.702 -2.576 9.202 1.00 20.14 H new ATOM 0 HG3 ARG A 33 -7.754 -1.157 10.229 1.00 20.14 H new ATOM 0 HD2 ARG A 33 -10.015 -0.597 9.262 1.00 52.20 H new ATOM 0 HD3 ARG A 33 -9.962 -2.095 8.354 1.00 52.20 H new ATOM 0 HE ARG A 33 -10.564 -3.252 10.270 1.00 73.32 H new ATOM 0 HH11 ARG A 33 -9.215 -0.109 11.141 1.00 30.22 H new ATOM 0 HH12 ARG A 33 -9.587 -0.296 12.858 1.00 30.22 H new ATOM 0 HH21 ARG A 33 -11.040 -3.485 12.476 1.00 24.14 H new ATOM 0 HH22 ARG A 33 -10.616 -2.200 13.611 1.00 24.14 H new ATOM 521 N SER A 34 -5.786 -1.999 5.864 1.00 1.23 N ATOM 522 CA SER A 34 -5.478 -3.137 5.007 1.00 22.31 C ATOM 523 C SER A 34 -4.454 -2.755 3.943 1.00 43.01 C ATOM 524 O SER A 34 -4.553 -3.173 2.790 1.00 61.01 O ATOM 525 CB SER A 34 -6.752 -3.660 4.339 1.00 0.00 C ATOM 526 OG SER A 34 -6.524 -4.910 3.714 1.00 25.52 O ATOM 0 H SER A 34 -6.075 -1.159 5.362 1.00 1.23 H new ATOM 0 HA SER A 34 -5.053 -3.924 5.630 1.00 22.31 H new ATOM 0 HB2 SER A 34 -7.542 -3.761 5.084 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.101 -2.939 3.600 1.00 0.00 H new ATOM 0 HG SER A 34 -5.744 -4.844 3.125 1.00 25.52 H new ATOM 532 N GLY A 35 -3.468 -1.955 4.340 1.00 42.34 N ATOM 533 CA GLY A 35 -2.439 -1.528 3.410 1.00 23.23 C ATOM 534 C GLY A 35 -1.856 -2.683 2.620 1.00 24.23 C ATOM 535 O GLY A 35 -1.247 -3.588 3.190 1.00 35.24 O ATOM 0 H GLY A 35 -3.364 -1.595 5.289 1.00 42.34 H new ATOM 0 HA2 GLY A 35 -2.858 -0.795 2.721 1.00 23.23 H new ATOM 0 HA3 GLY A 35 -1.641 -1.029 3.960 1.00 23.23 H new ATOM 539 N GLU A 36 -2.042 -2.652 1.304 1.00 34.51 N ATOM 540 CA GLU A 36 -1.532 -3.708 0.436 1.00 12.42 C ATOM 541 C GLU A 36 -1.210 -3.161 -0.952 1.00 35.13 C ATOM 542 O GLU A 36 -1.666 -2.081 -1.327 1.00 51.20 O ATOM 543 CB GLU A 36 -2.550 -4.845 0.326 1.00 21.04 C ATOM 544 CG GLU A 36 -1.914 -6.218 0.190 1.00 71.31 C ATOM 545 CD GLU A 36 -2.933 -7.307 -0.090 1.00 63.21 C ATOM 546 OE1 GLU A 36 -4.126 -6.976 -0.246 1.00 53.44 O ATOM 547 OE2 GLU A 36 -2.536 -8.490 -0.151 1.00 5.40 O ATOM 0 H GLU A 36 -2.541 -1.908 0.816 1.00 34.51 H new ATOM 0 HA GLU A 36 -0.614 -4.095 0.877 1.00 12.42 H new ATOM 0 HB2 GLU A 36 -3.190 -4.836 1.208 1.00 21.04 H new ATOM 0 HB3 GLU A 36 -3.193 -4.664 -0.536 1.00 21.04 H new ATOM 0 HG2 GLU A 36 -1.180 -6.196 -0.616 1.00 71.31 H new ATOM 0 HG3 GLU A 36 -1.375 -6.457 1.106 1.00 71.31 H new ATOM 554 N CYS A 37 -0.423 -3.917 -1.710 1.00 52.22 N ATOM 555 CA CYS A 37 -0.039 -3.510 -3.057 1.00 12.44 C ATOM 556 C CYS A 37 -0.834 -4.282 -4.106 1.00 30.43 C ATOM 557 O CYS A 37 -1.262 -5.412 -3.868 1.00 51.54 O ATOM 558 CB CYS A 37 1.459 -3.732 -3.271 1.00 25.23 C ATOM 559 SG CYS A 37 1.935 -5.482 -3.437 1.00 64.32 S ATOM 0 H CYS A 37 -0.039 -4.815 -1.415 1.00 52.22 H new ATOM 0 HA CYS A 37 -0.262 -2.449 -3.167 1.00 12.44 H new ATOM 0 HB2 CYS A 37 1.771 -3.195 -4.167 1.00 25.23 H new ATOM 0 HB3 CYS A 37 2.003 -3.296 -2.433 1.00 25.23 H new ATOM 564 N PHE A 38 -1.027 -3.664 -5.266 1.00 43.13 N ATOM 565 CA PHE A 38 -1.771 -4.293 -6.352 1.00 54.11 C ATOM 566 C PHE A 38 -1.419 -3.655 -7.692 1.00 54.24 C ATOM 567 O PHE A 38 -1.036 -2.486 -7.755 1.00 3.22 O ATOM 568 CB PHE A 38 -3.276 -4.180 -6.099 1.00 50.53 C ATOM 569 CG PHE A 38 -3.856 -5.371 -5.394 1.00 34.13 C ATOM 570 CD1 PHE A 38 -3.713 -6.644 -5.922 1.00 2.02 C ATOM 571 CD2 PHE A 38 -4.546 -5.219 -4.201 1.00 3.40 C ATOM 572 CE1 PHE A 38 -4.246 -7.742 -5.274 1.00 75.42 C ATOM 573 CE2 PHE A 38 -5.082 -6.313 -3.549 1.00 31.44 C ATOM 574 CZ PHE A 38 -4.931 -7.576 -4.086 1.00 22.15 C ATOM 0 H PHE A 38 -0.679 -2.729 -5.479 1.00 43.13 H new ATOM 0 HA PHE A 38 -1.494 -5.347 -6.388 1.00 54.11 H new ATOM 0 HB2 PHE A 38 -3.470 -3.286 -5.506 1.00 50.53 H new ATOM 0 HB3 PHE A 38 -3.788 -4.047 -7.052 1.00 50.53 H new ATOM 0 HD1 PHE A 38 -3.179 -6.780 -6.851 1.00 2.02 H new ATOM 0 HD2 PHE A 38 -4.666 -4.233 -3.776 1.00 3.40 H new ATOM 0 HE1 PHE A 38 -4.127 -8.729 -5.696 1.00 75.42 H new ATOM 0 HE2 PHE A 38 -5.618 -6.180 -2.621 1.00 31.44 H new ATOM 0 HZ PHE A 38 -5.348 -8.433 -3.578 1.00 22.15 H new ATOM 584 N TYR A 39 -1.551 -4.430 -8.762 1.00 75.44 N ATOM 585 CA TYR A 39 -1.245 -3.943 -10.102 1.00 54.35 C ATOM 586 C TYR A 39 -2.099 -2.727 -10.449 1.00 53.11 C ATOM 587 O TYR A 39 -3.301 -2.703 -10.181 1.00 53.11 O ATOM 588 CB TYR A 39 -1.471 -5.050 -11.134 1.00 50.52 C ATOM 589 CG TYR A 39 -2.900 -5.540 -11.193 1.00 63.14 C ATOM 590 CD1 TYR A 39 -3.828 -4.939 -12.034 1.00 51.13 C ATOM 591 CD2 TYR A 39 -3.321 -6.607 -10.408 1.00 54.35 C ATOM 592 CE1 TYR A 39 -5.134 -5.384 -12.091 1.00 1.24 C ATOM 593 CE2 TYR A 39 -4.626 -7.059 -10.459 1.00 60.12 C ATOM 594 CZ TYR A 39 -5.528 -6.445 -11.301 1.00 1.30 C ATOM 595 OH TYR A 39 -6.829 -6.892 -11.355 1.00 45.32 O ATOM 0 H TYR A 39 -1.868 -5.399 -8.728 1.00 75.44 H new ATOM 0 HA TYR A 39 -0.197 -3.645 -10.122 1.00 54.35 H new ATOM 0 HB2 TYR A 39 -1.181 -4.682 -12.118 1.00 50.52 H new ATOM 0 HB3 TYR A 39 -0.817 -5.890 -10.902 1.00 50.52 H new ATOM 0 HD1 TYR A 39 -3.523 -4.109 -12.654 1.00 51.13 H new ATOM 0 HD2 TYR A 39 -2.617 -7.091 -9.747 1.00 54.35 H new ATOM 0 HE1 TYR A 39 -5.843 -4.905 -12.750 1.00 1.24 H new ATOM 0 HE2 TYR A 39 -4.937 -7.889 -9.842 1.00 60.12 H new ATOM 0 HH TYR A 39 -6.942 -7.646 -10.739 1.00 45.32 H new ATOM 605 N ASP A 40 -1.471 -1.722 -11.046 1.00 41.43 N ATOM 606 CA ASP A 40 -2.172 -0.503 -11.432 1.00 12.55 C ATOM 607 C ASP A 40 -2.652 -0.585 -12.877 1.00 61.52 C ATOM 608 O ASP A 40 -2.580 -1.642 -13.505 1.00 14.43 O ATOM 609 CB ASP A 40 -1.261 0.713 -11.253 1.00 14.34 C ATOM 610 CG ASP A 40 -2.010 1.926 -10.733 1.00 62.32 C ATOM 611 OD1 ASP A 40 -2.416 1.911 -9.552 1.00 3.41 O ATOM 612 OD2 ASP A 40 -2.188 2.889 -11.508 1.00 34.43 O ATOM 0 H ASP A 40 -0.477 -1.727 -11.274 1.00 41.43 H new ATOM 0 HA ASP A 40 -3.042 -0.394 -10.785 1.00 12.55 H new ATOM 0 HB2 ASP A 40 -0.457 0.462 -10.561 1.00 14.34 H new ATOM 0 HB3 ASP A 40 -0.796 0.959 -12.208 1.00 14.34 H new ATOM 617 N GLU A 41 -3.142 0.536 -13.399 1.00 25.34 N ATOM 618 CA GLU A 41 -3.634 0.587 -14.770 1.00 12.31 C ATOM 619 C GLU A 41 -2.477 0.598 -15.764 1.00 32.41 C ATOM 620 O GLU A 41 -2.657 0.306 -16.947 1.00 30.03 O ATOM 621 CB GLU A 41 -4.508 1.827 -14.974 1.00 23.41 C ATOM 622 CG GLU A 41 -3.767 3.136 -14.758 1.00 70.04 C ATOM 623 CD GLU A 41 -4.361 4.281 -15.557 1.00 62.53 C ATOM 624 OE1 GLU A 41 -5.540 4.179 -15.954 1.00 61.54 O ATOM 625 OE2 GLU A 41 -3.645 5.278 -15.783 1.00 54.22 O ATOM 0 H GLU A 41 -3.208 1.419 -12.893 1.00 25.34 H new ATOM 0 HA GLU A 41 -4.233 -0.306 -14.948 1.00 12.31 H new ATOM 0 HB2 GLU A 41 -4.915 1.812 -15.985 1.00 23.41 H new ATOM 0 HB3 GLU A 41 -5.355 1.781 -14.289 1.00 23.41 H new ATOM 0 HG2 GLU A 41 -3.786 3.389 -13.698 1.00 70.04 H new ATOM 0 HG3 GLU A 41 -2.721 3.007 -15.037 1.00 70.04 H new ATOM 632 N LYS A 42 -1.289 0.935 -15.277 1.00 24.24 N ATOM 633 CA LYS A 42 -0.100 0.983 -16.120 1.00 1.34 C ATOM 634 C LYS A 42 0.791 -0.231 -15.875 1.00 12.31 C ATOM 635 O LYS A 42 2.003 -0.172 -16.076 1.00 43.02 O ATOM 636 CB LYS A 42 0.687 2.268 -15.855 1.00 15.43 C ATOM 637 CG LYS A 42 -0.101 3.535 -16.145 1.00 62.11 C ATOM 638 CD LYS A 42 0.819 4.722 -16.380 1.00 63.55 C ATOM 639 CE LYS A 42 1.423 4.689 -17.776 1.00 53.42 C ATOM 640 NZ LYS A 42 2.208 5.921 -18.069 1.00 51.12 N ATOM 0 H LYS A 42 -1.123 1.180 -14.301 1.00 24.24 H new ATOM 0 HA LYS A 42 -0.423 0.970 -17.161 1.00 1.34 H new ATOM 0 HB2 LYS A 42 1.007 2.280 -14.813 1.00 15.43 H new ATOM 0 HB3 LYS A 42 1.590 2.264 -16.466 1.00 15.43 H new ATOM 0 HG2 LYS A 42 -0.729 3.381 -17.022 1.00 62.11 H new ATOM 0 HG3 LYS A 42 -0.767 3.750 -15.309 1.00 62.11 H new ATOM 0 HD2 LYS A 42 0.261 5.649 -16.245 1.00 63.55 H new ATOM 0 HD3 LYS A 42 1.616 4.719 -15.637 1.00 63.55 H new ATOM 0 HE2 LYS A 42 2.068 3.816 -17.872 1.00 53.42 H new ATOM 0 HE3 LYS A 42 0.628 4.581 -18.514 1.00 53.42 H new ATOM 0 HZ1 LYS A 42 2.603 5.861 -19.029 1.00 51.12 H new ATOM 0 HZ2 LYS A 42 1.587 6.752 -18.002 1.00 51.12 H new ATOM 0 HZ3 LYS A 42 2.982 6.011 -17.381 1.00 51.12 H new ATOM 654 N ARG A 43 0.180 -1.329 -15.441 1.00 11.14 N ATOM 655 CA ARG A 43 0.918 -2.555 -15.170 1.00 24.54 C ATOM 656 C ARG A 43 2.016 -2.313 -14.138 1.00 22.33 C ATOM 657 O ARG A 43 2.999 -3.050 -14.077 1.00 32.34 O ATOM 658 CB ARG A 43 1.530 -3.106 -16.460 1.00 13.52 C ATOM 659 CG ARG A 43 0.506 -3.703 -17.411 1.00 30.11 C ATOM 660 CD ARG A 43 -0.027 -2.662 -18.382 1.00 43.13 C ATOM 661 NE ARG A 43 0.783 -2.579 -19.595 1.00 72.44 N ATOM 662 CZ ARG A 43 0.605 -1.658 -20.537 1.00 32.53 C ATOM 663 NH1 ARG A 43 -0.347 -0.746 -20.405 1.00 14.13 N ATOM 664 NH2 ARG A 43 1.382 -1.649 -21.612 1.00 5.12 N ATOM 0 H ARG A 43 -0.823 -1.394 -15.270 1.00 11.14 H new ATOM 0 HA ARG A 43 0.218 -3.287 -14.767 1.00 24.54 H new ATOM 0 HB2 ARG A 43 2.064 -2.305 -16.970 1.00 13.52 H new ATOM 0 HB3 ARG A 43 2.266 -3.869 -16.206 1.00 13.52 H new ATOM 0 HG2 ARG A 43 0.960 -4.523 -17.968 1.00 30.11 H new ATOM 0 HG3 ARG A 43 -0.320 -4.125 -16.839 1.00 30.11 H new ATOM 0 HD2 ARG A 43 -1.055 -2.908 -18.649 1.00 43.13 H new ATOM 0 HD3 ARG A 43 -0.049 -1.688 -17.893 1.00 43.13 H new ATOM 0 HE ARG A 43 1.526 -3.265 -19.726 1.00 72.44 H new ATOM 0 HH11 ARG A 43 -0.946 -0.749 -19.579 1.00 14.13 H new ATOM 0 HH12 ARG A 43 -0.481 -0.040 -21.129 1.00 14.13 H new ATOM 0 HH21 ARG A 43 2.117 -2.349 -21.716 1.00 5.12 H new ATOM 0 HH22 ARG A 43 1.245 -0.942 -22.334 1.00 5.12 H new ATOM 678 N ASN A 44 1.841 -1.273 -13.329 1.00 22.55 N ATOM 679 CA ASN A 44 2.817 -0.932 -12.300 1.00 4.04 C ATOM 680 C ASN A 44 2.343 -1.393 -10.925 1.00 61.55 C ATOM 681 O ASN A 44 1.221 -1.097 -10.512 1.00 1.11 O ATOM 682 CB ASN A 44 3.068 0.578 -12.285 1.00 34.31 C ATOM 683 CG ASN A 44 3.810 1.052 -13.520 1.00 11.21 C ATOM 684 OD1 ASN A 44 3.267 1.798 -14.336 1.00 31.13 O ATOM 685 ND2 ASN A 44 5.058 0.621 -13.662 1.00 11.23 N ATOM 0 H ASN A 44 1.033 -0.652 -13.366 1.00 22.55 H new ATOM 0 HA ASN A 44 3.749 -1.447 -12.535 1.00 4.04 H new ATOM 0 HB2 ASN A 44 2.115 1.102 -12.214 1.00 34.31 H new ATOM 0 HB3 ASN A 44 3.642 0.839 -11.396 1.00 34.31 H new ATOM 0 HD21 ASN A 44 5.607 0.907 -14.472 1.00 11.23 H new ATOM 0 HD22 ASN A 44 5.467 0.004 -12.961 1.00 11.23 H new ATOM 692 N LEU A 45 3.204 -2.120 -10.222 1.00 0.21 N ATOM 693 CA LEU A 45 2.874 -2.623 -8.893 1.00 1.33 C ATOM 694 C LEU A 45 3.265 -1.614 -7.817 1.00 20.32 C ATOM 695 O LEU A 45 4.444 -1.311 -7.638 1.00 13.22 O ATOM 696 CB LEU A 45 3.581 -3.956 -8.639 1.00 54.33 C ATOM 697 CG LEU A 45 3.685 -4.898 -9.840 1.00 4.34 C ATOM 698 CD1 LEU A 45 4.453 -6.156 -9.464 1.00 55.44 C ATOM 699 CD2 LEU A 45 2.300 -5.251 -10.362 1.00 24.32 C ATOM 0 H LEU A 45 4.136 -2.374 -10.550 1.00 0.21 H new ATOM 0 HA LEU A 45 1.796 -2.777 -8.847 1.00 1.33 H new ATOM 0 HB2 LEU A 45 4.588 -3.748 -8.277 1.00 54.33 H new ATOM 0 HB3 LEU A 45 3.056 -4.477 -7.838 1.00 54.33 H new ATOM 0 HG LEU A 45 4.230 -4.387 -10.634 1.00 4.34 H new ATOM 0 HD11 LEU A 45 4.518 -6.815 -10.330 1.00 55.44 H new ATOM 0 HD12 LEU A 45 5.457 -5.885 -9.138 1.00 55.44 H new ATOM 0 HD13 LEU A 45 3.935 -6.670 -8.654 1.00 55.44 H new ATOM 0 HD21 LEU A 45 2.393 -5.922 -11.216 1.00 24.32 H new ATOM 0 HD22 LEU A 45 1.729 -5.743 -9.575 1.00 24.32 H new ATOM 0 HD23 LEU A 45 1.784 -4.341 -10.670 1.00 24.32 H new ATOM 711 N GLN A 46 2.267 -1.103 -7.102 1.00 44.44 N ATOM 712 CA GLN A 46 2.508 -0.129 -6.043 1.00 65.41 C ATOM 713 C GLN A 46 1.769 -0.519 -4.768 1.00 13.14 C ATOM 714 O GLN A 46 0.796 -1.274 -4.807 1.00 44.01 O ATOM 715 CB GLN A 46 2.072 1.266 -6.494 1.00 24.24 C ATOM 716 CG GLN A 46 2.568 1.639 -7.882 1.00 21.31 C ATOM 717 CD GLN A 46 1.983 2.946 -8.378 1.00 62.01 C ATOM 718 OE1 GLN A 46 1.722 3.860 -7.595 1.00 52.24 O ATOM 719 NE2 GLN A 46 1.773 3.042 -9.686 1.00 1.31 N ATOM 0 H GLN A 46 1.286 -1.347 -7.236 1.00 44.44 H new ATOM 0 HA GLN A 46 3.577 -0.116 -5.832 1.00 65.41 H new ATOM 0 HB2 GLN A 46 0.983 1.320 -6.480 1.00 24.24 H new ATOM 0 HB3 GLN A 46 2.437 2.001 -5.777 1.00 24.24 H new ATOM 0 HG2 GLN A 46 3.655 1.714 -7.867 1.00 21.31 H new ATOM 0 HG3 GLN A 46 2.313 0.843 -8.581 1.00 21.31 H new ATOM 0 HE21 GLN A 46 2.004 2.260 -10.298 1.00 1.31 H new ATOM 0 HE22 GLN A 46 1.381 3.898 -10.078 1.00 1.31 H new ATOM 728 N CYS A 47 2.234 0.000 -3.637 1.00 24.03 N ATOM 729 CA CYS A 47 1.618 -0.294 -2.349 1.00 15.32 C ATOM 730 C CYS A 47 0.571 0.759 -1.994 1.00 41.33 C ATOM 731 O CYS A 47 0.905 1.905 -1.694 1.00 20.22 O ATOM 732 CB CYS A 47 2.684 -0.357 -1.253 1.00 32.51 C ATOM 733 SG CYS A 47 2.105 -1.108 0.303 1.00 44.12 S ATOM 0 H CYS A 47 3.037 0.627 -3.586 1.00 24.03 H new ATOM 0 HA CYS A 47 1.124 -1.263 -2.423 1.00 15.32 H new ATOM 0 HB2 CYS A 47 3.537 -0.925 -1.623 1.00 32.51 H new ATOM 0 HB3 CYS A 47 3.039 0.653 -1.047 1.00 32.51 H new ATOM 738 N ILE A 48 -0.696 0.361 -2.032 1.00 55.12 N ATOM 739 CA ILE A 48 -1.791 1.268 -1.714 1.00 12.54 C ATOM 740 C ILE A 48 -2.249 1.092 -0.270 1.00 72.25 C ATOM 741 O ILE A 48 -2.387 -0.031 0.217 1.00 74.23 O ATOM 742 CB ILE A 48 -2.993 1.051 -2.652 1.00 73.20 C ATOM 743 CG1 ILE A 48 -2.547 1.127 -4.114 1.00 41.33 C ATOM 744 CG2 ILE A 48 -4.078 2.079 -2.370 1.00 73.01 C ATOM 745 CD1 ILE A 48 -2.242 -0.223 -4.724 1.00 50.12 C ATOM 0 H ILE A 48 -0.989 -0.584 -2.280 1.00 55.12 H new ATOM 0 HA ILE A 48 -1.412 2.281 -1.852 1.00 12.54 H new ATOM 0 HB ILE A 48 -3.404 0.058 -2.468 1.00 73.20 H new ATOM 0 HG12 ILE A 48 -3.328 1.613 -4.699 1.00 41.33 H new ATOM 0 HG13 ILE A 48 -1.660 1.756 -4.182 1.00 41.33 H new ATOM 0 HG21 ILE A 48 -4.921 1.912 -3.041 1.00 73.01 H new ATOM 0 HG22 ILE A 48 -4.412 1.981 -1.337 1.00 73.01 H new ATOM 0 HG23 ILE A 48 -3.680 3.081 -2.530 1.00 73.01 H new ATOM 0 HD11 ILE A 48 -1.932 -0.092 -5.761 1.00 50.12 H new ATOM 0 HD12 ILE A 48 -1.440 -0.703 -4.163 1.00 50.12 H new ATOM 0 HD13 ILE A 48 -3.134 -0.848 -4.688 1.00 50.12 H new ATOM 757 N CYS A 49 -2.485 2.209 0.410 1.00 75.02 N ATOM 758 CA CYS A 49 -2.930 2.179 1.798 1.00 50.12 C ATOM 759 C CYS A 49 -4.371 2.670 1.919 1.00 44.40 C ATOM 760 O CYS A 49 -4.717 3.738 1.413 1.00 74.01 O ATOM 761 CB CYS A 49 -2.011 3.040 2.668 1.00 15.13 C ATOM 762 SG CYS A 49 -0.236 2.784 2.353 1.00 12.15 S ATOM 0 H CYS A 49 -2.375 3.146 0.022 1.00 75.02 H new ATOM 0 HA CYS A 49 -2.887 1.147 2.145 1.00 50.12 H new ATOM 0 HB2 CYS A 49 -2.251 4.090 2.502 1.00 15.13 H new ATOM 0 HB3 CYS A 49 -2.217 2.827 3.717 1.00 15.13 H new ATOM 767 N ASP A 50 -5.203 1.884 2.593 1.00 51.24 N ATOM 768 CA ASP A 50 -6.605 2.239 2.781 1.00 72.34 C ATOM 769 C ASP A 50 -6.910 2.483 4.255 1.00 1.03 C ATOM 770 O ASP A 50 -6.728 1.598 5.092 1.00 54.30 O ATOM 771 CB ASP A 50 -7.510 1.133 2.237 1.00 74.42 C ATOM 772 CG ASP A 50 -8.977 1.518 2.268 1.00 62.44 C ATOM 773 OD1 ASP A 50 -9.487 1.827 3.364 1.00 22.22 O ATOM 774 OD2 ASP A 50 -9.613 1.509 1.194 1.00 52.01 O ATOM 0 H ASP A 50 -4.931 0.997 3.018 1.00 51.24 H new ATOM 0 HA ASP A 50 -6.798 3.160 2.231 1.00 72.34 H new ATOM 0 HB2 ASP A 50 -7.220 0.901 1.212 1.00 74.42 H new ATOM 0 HB3 ASP A 50 -7.363 0.226 2.823 1.00 74.42 H new ATOM 779 N TYR A 51 -7.372 3.689 4.566 1.00 64.20 N ATOM 780 CA TYR A 51 -7.698 4.051 5.941 1.00 53.45 C ATOM 781 C TYR A 51 -9.208 4.151 6.134 1.00 72.13 C ATOM 782 O TYR A 51 -9.875 4.967 5.498 1.00 53.25 O ATOM 783 CB TYR A 51 -7.037 5.380 6.310 1.00 2.02 C ATOM 784 CG TYR A 51 -7.409 5.880 7.688 1.00 73.41 C ATOM 785 CD1 TYR A 51 -7.310 5.052 8.799 1.00 73.10 C ATOM 786 CD2 TYR A 51 -7.861 7.180 7.879 1.00 62.34 C ATOM 787 CE1 TYR A 51 -7.651 5.503 10.060 1.00 64.14 C ATOM 788 CE2 TYR A 51 -8.202 7.641 9.136 1.00 61.32 C ATOM 789 CZ TYR A 51 -8.096 6.798 10.223 1.00 43.31 C ATOM 790 OH TYR A 51 -8.434 7.253 11.476 1.00 33.32 O ATOM 0 H TYR A 51 -7.529 4.432 3.885 1.00 64.20 H new ATOM 0 HA TYR A 51 -7.317 3.268 6.597 1.00 53.45 H new ATOM 0 HB2 TYR A 51 -5.954 5.265 6.254 1.00 2.02 H new ATOM 0 HB3 TYR A 51 -7.316 6.132 5.572 1.00 2.02 H new ATOM 0 HD1 TYR A 51 -6.960 4.038 8.675 1.00 73.10 H new ATOM 0 HD2 TYR A 51 -7.947 7.842 7.030 1.00 62.34 H new ATOM 0 HE1 TYR A 51 -7.569 4.845 10.913 1.00 64.14 H new ATOM 0 HE2 TYR A 51 -8.549 8.655 9.267 1.00 61.32 H new ATOM 0 HH TYR A 51 -8.727 8.186 11.417 1.00 33.32 H new ATOM 800 N CYS A 52 -9.742 3.314 7.017 1.00 65.34 N ATOM 801 CA CYS A 52 -11.172 3.305 7.295 1.00 21.25 C ATOM 802 C CYS A 52 -11.434 3.335 8.799 1.00 63.23 C ATOM 803 O CYS A 52 -10.762 2.649 9.569 1.00 52.12 O ATOM 804 CB CYS A 52 -11.826 2.067 6.679 1.00 41.13 C ATOM 805 SG CYS A 52 -13.631 2.206 6.468 1.00 24.33 S ATOM 0 H CYS A 52 -9.204 2.632 7.553 1.00 65.34 H new ATOM 0 HA CYS A 52 -11.608 4.199 6.849 1.00 21.25 H new ATOM 0 HB2 CYS A 52 -11.371 1.875 5.707 1.00 41.13 H new ATOM 0 HB3 CYS A 52 -11.610 1.204 7.309 1.00 41.13 H new ATOM 810 N GLU A 53 -12.412 4.135 9.208 1.00 15.10 N ATOM 811 CA GLU A 53 -12.762 4.255 10.619 1.00 65.13 C ATOM 812 C GLU A 53 -14.276 4.279 10.805 1.00 43.22 C ATOM 813 O GLU A 53 -14.964 5.148 10.269 1.00 50.32 O ATOM 814 CB GLU A 53 -12.143 5.522 11.214 1.00 33.34 C ATOM 815 CG GLU A 53 -12.491 5.739 12.677 1.00 71.32 C ATOM 816 CD GLU A 53 -11.561 6.725 13.357 1.00 21.25 C ATOM 817 OE1 GLU A 53 -11.398 7.846 12.831 1.00 61.22 O ATOM 818 OE2 GLU A 53 -10.997 6.377 14.415 1.00 34.25 O ATOM 0 H GLU A 53 -12.977 4.710 8.583 1.00 15.10 H new ATOM 0 HA GLU A 53 -12.364 3.385 11.141 1.00 65.13 H new ATOM 0 HB2 GLU A 53 -11.059 5.470 11.111 1.00 33.34 H new ATOM 0 HB3 GLU A 53 -12.477 6.385 10.638 1.00 33.34 H new ATOM 0 HG2 GLU A 53 -13.516 6.101 12.753 1.00 71.32 H new ATOM 0 HG3 GLU A 53 -12.450 4.785 13.202 1.00 71.32 H new ATOM 825 N TYR A 54 -14.788 3.319 11.567 1.00 43.54 N ATOM 826 CA TYR A 54 -16.220 3.227 11.821 1.00 12.33 C ATOM 827 C TYR A 54 -16.711 4.434 12.615 1.00 11.42 C ATOM 828 O TYR A 54 -17.876 4.818 12.523 1.00 31.15 O ATOM 829 CB TYR A 54 -16.543 1.939 12.580 1.00 72.14 C ATOM 830 CG TYR A 54 -17.989 1.514 12.461 1.00 31.32 C ATOM 831 CD1 TYR A 54 -18.442 0.825 11.342 1.00 1.54 C ATOM 832 CD2 TYR A 54 -18.903 1.799 13.469 1.00 54.24 C ATOM 833 CE1 TYR A 54 -19.763 0.435 11.229 1.00 41.30 C ATOM 834 CE2 TYR A 54 -20.225 1.412 13.364 1.00 25.24 C ATOM 835 CZ TYR A 54 -20.650 0.730 12.243 1.00 5.31 C ATOM 836 OH TYR A 54 -21.966 0.343 12.136 1.00 72.23 O ATOM 0 H TYR A 54 -14.232 2.593 12.020 1.00 43.54 H new ATOM 0 HA TYR A 54 -16.733 3.213 10.860 1.00 12.33 H new ATOM 0 HB2 TYR A 54 -15.905 1.138 12.207 1.00 72.14 H new ATOM 0 HB3 TYR A 54 -16.299 2.077 13.633 1.00 72.14 H new ATOM 0 HD1 TYR A 54 -17.750 0.590 10.547 1.00 1.54 H new ATOM 0 HD2 TYR A 54 -18.574 2.332 14.349 1.00 54.24 H new ATOM 0 HE1 TYR A 54 -20.099 -0.098 10.352 1.00 41.30 H new ATOM 0 HE2 TYR A 54 -20.922 1.642 14.156 1.00 25.24 H new ATOM 0 HH TYR A 54 -22.457 0.627 12.935 1.00 72.23 H new TER 846 TYR A 54