USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 26 SER OG : rot -8:sc= 0.333 USER MOD Set 1.2: A 49 THR OG1 : rot 96:sc= -2.98! USER MOD Set 2.1: A 20 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 2:sc= 0.816 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 136:sc= 0.168 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -65:sc= 0.713 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.009) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -4:sc= 1.06 USER MOD Single : A 31 TYR OH : rot -130:sc= -2.39! USER MOD Single : A 33 ASN : amide:sc= -3.7 K(o=-3.7,f=-8.2!) USER MOD Single : A 34 LYS NZ :NH3+ -152:sc= -0.232 (180deg=-1.17) USER MOD Single : A 36 ASN : amide:sc= -0.143 X(o=-0.14,f=-0.0047) USER MOD Single : A 44 SER OG : rot -100:sc= 0.465 USER MOD Single : A 45 ASN : amide:sc= -0.0558 X(o=-0.056,f=-0.27) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -8.38! C(o=-8.4!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 4.091 5.731 -10.428 1.00 0.00 N ATOM 30 CA SER A 5 3.192 4.951 -11.322 1.00 0.00 C ATOM 31 C SER A 5 2.255 4.089 -10.473 1.00 0.00 C ATOM 32 O SER A 5 2.487 2.912 -10.277 1.00 0.00 O ATOM 33 CB SER A 5 4.031 4.052 -12.231 1.00 0.00 C ATOM 34 OG SER A 5 5.410 4.335 -12.027 1.00 0.00 O ATOM 0 HA SER A 5 2.603 5.635 -11.933 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.827 3.004 -12.014 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.764 4.219 -13.274 1.00 0.00 H new ATOM 0 HG SER A 5 5.504 5.015 -11.328 1.00 0.00 H new ATOM 40 N VAL A 6 1.202 4.666 -9.963 1.00 0.00 N ATOM 41 CA VAL A 6 0.255 3.879 -9.123 1.00 0.00 C ATOM 42 C VAL A 6 -1.164 4.429 -9.292 1.00 0.00 C ATOM 43 O VAL A 6 -1.414 5.602 -9.094 1.00 0.00 O ATOM 44 CB VAL A 6 0.672 3.988 -7.656 1.00 0.00 C ATOM 45 CG1 VAL A 6 0.373 5.398 -7.143 1.00 0.00 C ATOM 46 CG2 VAL A 6 -0.107 2.966 -6.826 1.00 0.00 C ATOM 0 H VAL A 6 0.956 5.648 -10.091 1.00 0.00 H new ATOM 0 HA VAL A 6 0.275 2.835 -9.434 1.00 0.00 H new ATOM 0 HB VAL A 6 1.740 3.789 -7.567 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.670 5.475 -6.097 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.930 6.126 -7.733 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.695 5.599 -7.232 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.190 3.044 -5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.175 3.163 -6.915 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.108 1.961 -7.190 1.00 0.00 H new ATOM 56 N ASP A 7 -2.095 3.590 -9.659 1.00 0.00 N ATOM 57 CA ASP A 7 -3.498 4.061 -9.842 1.00 0.00 C ATOM 58 C ASP A 7 -4.463 2.938 -9.457 1.00 0.00 C ATOM 59 O ASP A 7 -4.469 1.880 -10.055 1.00 0.00 O ATOM 60 CB ASP A 7 -3.718 4.448 -11.307 1.00 0.00 C ATOM 61 CG ASP A 7 -5.080 5.129 -11.458 1.00 0.00 C ATOM 62 OD1 ASP A 7 -6.037 4.626 -10.893 1.00 0.00 O ATOM 63 OD2 ASP A 7 -5.142 6.140 -12.137 1.00 0.00 O ATOM 0 H ASP A 7 -1.944 2.598 -9.840 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.679 4.929 -9.208 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.926 5.119 -11.640 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.671 3.561 -11.939 1.00 0.00 H new ATOM 68 N CYS A 8 -5.276 3.155 -8.458 1.00 0.00 N ATOM 69 CA CYS A 8 -6.234 2.094 -8.032 1.00 0.00 C ATOM 70 C CYS A 8 -7.596 2.727 -7.738 1.00 0.00 C ATOM 71 O CYS A 8 -8.119 2.618 -6.644 1.00 0.00 O ATOM 72 CB CYS A 8 -5.718 1.395 -6.764 1.00 0.00 C ATOM 73 SG CYS A 8 -3.910 1.508 -6.673 1.00 0.00 S ATOM 0 H CYS A 8 -5.318 4.020 -7.919 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.330 1.361 -8.833 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.163 1.854 -5.881 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.024 0.349 -6.767 1.00 0.00 H new ATOM 78 N SER A 9 -8.179 3.380 -8.709 1.00 0.00 N ATOM 79 CA SER A 9 -9.512 4.027 -8.498 1.00 0.00 C ATOM 80 C SER A 9 -10.636 2.981 -8.551 1.00 0.00 C ATOM 81 O SER A 9 -11.730 3.259 -8.998 1.00 0.00 O ATOM 82 CB SER A 9 -9.744 5.068 -9.593 1.00 0.00 C ATOM 83 OG SER A 9 -9.972 6.337 -8.995 1.00 0.00 O ATOM 0 H SER A 9 -7.789 3.495 -9.644 1.00 0.00 H new ATOM 0 HA SER A 9 -9.520 4.502 -7.517 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.879 5.115 -10.255 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.599 4.783 -10.206 1.00 0.00 H new ATOM 0 HG SER A 9 -10.119 7.007 -9.695 1.00 0.00 H new ATOM 89 N GLU A 10 -10.380 1.786 -8.091 1.00 0.00 N ATOM 90 CA GLU A 10 -11.425 0.735 -8.105 1.00 0.00 C ATOM 91 C GLU A 10 -10.853 -0.518 -7.445 1.00 0.00 C ATOM 92 O GLU A 10 -11.173 -1.629 -7.817 1.00 0.00 O ATOM 93 CB GLU A 10 -11.827 0.419 -9.547 1.00 0.00 C ATOM 94 CG GLU A 10 -10.638 -0.200 -10.285 1.00 0.00 C ATOM 95 CD GLU A 10 -11.029 -1.580 -10.816 1.00 0.00 C ATOM 96 OE1 GLU A 10 -11.349 -2.435 -10.007 1.00 0.00 O ATOM 97 OE2 GLU A 10 -11.001 -1.759 -12.023 1.00 0.00 O ATOM 0 H GLU A 10 -9.482 1.495 -7.704 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.307 1.078 -7.564 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.673 -0.268 -9.558 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.149 1.329 -10.054 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.332 0.445 -11.109 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.784 -0.286 -9.613 1.00 0.00 H new ATOM 104 N TYR A 11 -9.996 -0.348 -6.468 1.00 0.00 N ATOM 105 CA TYR A 11 -9.397 -1.540 -5.797 1.00 0.00 C ATOM 106 C TYR A 11 -9.676 -1.521 -4.285 1.00 0.00 C ATOM 107 O TYR A 11 -8.755 -1.538 -3.492 1.00 0.00 O ATOM 108 CB TYR A 11 -7.884 -1.534 -6.026 1.00 0.00 C ATOM 109 CG TYR A 11 -7.473 -2.813 -6.714 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.779 -3.009 -8.065 1.00 0.00 C ATOM 111 CD2 TYR A 11 -6.786 -3.803 -6.000 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.398 -4.194 -8.705 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.405 -4.990 -6.640 1.00 0.00 C ATOM 114 CZ TYR A 11 -6.711 -5.185 -7.992 1.00 0.00 C ATOM 115 OH TYR A 11 -6.337 -6.353 -8.624 1.00 0.00 O ATOM 0 H TYR A 11 -9.689 0.556 -6.110 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.845 -2.439 -6.221 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.601 -0.675 -6.634 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -7.362 -1.437 -5.074 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.310 -2.245 -8.614 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.550 -3.652 -4.957 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.634 -4.344 -9.748 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.875 -5.754 -6.090 1.00 0.00 H new ATOM 0 HH TYR A 11 -5.869 -6.933 -7.988 1.00 0.00 H new ATOM 125 N PRO A 12 -10.937 -1.511 -3.926 1.00 0.00 N ATOM 126 CA PRO A 12 -11.358 -1.521 -2.511 1.00 0.00 C ATOM 127 C PRO A 12 -11.206 -2.928 -1.919 1.00 0.00 C ATOM 128 O PRO A 12 -12.156 -3.678 -1.829 1.00 0.00 O ATOM 129 CB PRO A 12 -12.833 -1.118 -2.570 1.00 0.00 C ATOM 130 CG PRO A 12 -13.314 -1.457 -3.998 1.00 0.00 C ATOM 131 CD PRO A 12 -12.057 -1.484 -4.887 1.00 0.00 C ATOM 0 HA PRO A 12 -10.763 -0.857 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -13.415 -1.660 -1.824 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.955 -0.055 -2.360 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.824 -2.420 -4.017 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.026 -0.713 -4.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.047 -2.360 -5.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.007 -0.608 -5.533 1.00 0.00 H new ATOM 139 N LYS A 13 -10.018 -3.287 -1.517 1.00 0.00 N ATOM 140 CA LYS A 13 -9.803 -4.642 -0.931 1.00 0.00 C ATOM 141 C LYS A 13 -8.509 -4.630 -0.118 1.00 0.00 C ATOM 142 O LYS A 13 -7.434 -4.836 -0.645 1.00 0.00 O ATOM 143 CB LYS A 13 -9.688 -5.674 -2.055 1.00 0.00 C ATOM 144 CG LYS A 13 -8.961 -5.053 -3.248 1.00 0.00 C ATOM 145 CD LYS A 13 -9.939 -4.892 -4.414 1.00 0.00 C ATOM 146 CE LYS A 13 -10.360 -6.273 -4.921 1.00 0.00 C ATOM 147 NZ LYS A 13 -9.450 -6.696 -6.022 1.00 0.00 N ATOM 0 H LYS A 13 -9.185 -2.700 -1.569 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.643 -4.903 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.146 -6.552 -1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.680 -6.011 -2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.547 -4.084 -2.971 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.124 -5.684 -3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.815 -4.328 -4.093 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.472 -4.324 -5.219 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.325 -6.997 -4.107 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.390 -6.243 -5.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.182 -7.692 -5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.936 -6.588 -6.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.595 -6.103 -6.013 1.00 0.00 H new ATOM 161 N CYS A 14 -8.600 -4.378 1.157 1.00 0.00 N ATOM 162 CA CYS A 14 -7.365 -4.338 1.989 1.00 0.00 C ATOM 163 C CYS A 14 -7.115 -5.714 2.607 1.00 0.00 C ATOM 164 O CYS A 14 -6.567 -5.831 3.685 1.00 0.00 O ATOM 165 CB CYS A 14 -7.526 -3.299 3.102 1.00 0.00 C ATOM 166 SG CYS A 14 -8.250 -1.776 2.434 1.00 0.00 S ATOM 0 H CYS A 14 -9.471 -4.199 1.657 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.518 -4.065 1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.162 -3.697 3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.557 -3.083 3.552 1.00 0.00 H new ATOM 171 N ALA A 15 -7.508 -6.757 1.931 1.00 0.00 N ATOM 172 CA ALA A 15 -7.289 -8.127 2.476 1.00 0.00 C ATOM 173 C ALA A 15 -6.607 -8.986 1.411 1.00 0.00 C ATOM 174 O ALA A 15 -7.147 -9.976 0.959 1.00 0.00 O ATOM 175 CB ALA A 15 -8.634 -8.748 2.854 1.00 0.00 C ATOM 0 H ALA A 15 -7.972 -6.721 1.023 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.657 -8.074 3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.473 -9.750 3.252 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.120 -8.131 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.269 -8.807 1.970 1.00 0.00 H new ATOM 181 N CYS A 16 -5.427 -8.611 1.000 1.00 0.00 N ATOM 182 CA CYS A 16 -4.716 -9.403 -0.042 1.00 0.00 C ATOM 183 C CYS A 16 -3.576 -10.197 0.591 1.00 0.00 C ATOM 184 O CYS A 16 -3.000 -9.800 1.586 1.00 0.00 O ATOM 185 CB CYS A 16 -4.141 -8.465 -1.101 1.00 0.00 C ATOM 186 SG CYS A 16 -5.309 -7.118 -1.413 1.00 0.00 S ATOM 0 H CYS A 16 -4.925 -7.791 1.341 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.425 -10.090 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.186 -8.062 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.948 -9.014 -2.023 1.00 0.00 H new ATOM 191 N THR A 17 -3.244 -11.315 0.013 1.00 0.00 N ATOM 192 CA THR A 17 -2.136 -12.146 0.562 1.00 0.00 C ATOM 193 C THR A 17 -1.652 -13.119 -0.517 1.00 0.00 C ATOM 194 O THR A 17 -1.840 -14.314 -0.412 1.00 0.00 O ATOM 195 CB THR A 17 -2.639 -12.932 1.776 1.00 0.00 C ATOM 196 OG1 THR A 17 -1.657 -13.883 2.164 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.939 -13.652 1.415 1.00 0.00 C ATOM 0 H THR A 17 -3.694 -11.692 -0.821 1.00 0.00 H new ATOM 0 HA THR A 17 -1.312 -11.502 0.868 1.00 0.00 H new ATOM 0 HB THR A 17 -2.824 -12.246 2.603 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.549 -14.550 1.454 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.297 -14.212 2.279 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.691 -12.920 1.120 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.757 -14.339 0.588 1.00 0.00 H new ATOM 205 N MET A 18 -1.036 -12.622 -1.556 1.00 0.00 N ATOM 206 CA MET A 18 -0.553 -13.530 -2.634 1.00 0.00 C ATOM 207 C MET A 18 0.976 -13.513 -2.681 1.00 0.00 C ATOM 208 O MET A 18 1.636 -14.301 -2.031 1.00 0.00 O ATOM 209 CB MET A 18 -1.108 -13.062 -3.981 1.00 0.00 C ATOM 210 CG MET A 18 -2.629 -13.223 -3.993 1.00 0.00 C ATOM 211 SD MET A 18 -3.229 -13.149 -5.699 1.00 0.00 S ATOM 212 CE MET A 18 -3.291 -11.345 -5.838 1.00 0.00 C ATOM 0 H MET A 18 -0.847 -11.631 -1.704 1.00 0.00 H new ATOM 0 HA MET A 18 -0.895 -14.544 -2.429 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.841 -12.019 -4.153 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.664 -13.642 -4.790 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.909 -14.174 -3.539 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.094 -12.437 -3.398 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.642 -11.069 -6.832 1.00 0.00 H new ATOM 0 HE2 MET A 18 -3.973 -10.946 -5.088 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.295 -10.933 -5.678 1.00 0.00 H new ATOM 222 N GLU A 19 1.544 -12.625 -3.450 1.00 0.00 N ATOM 223 CA GLU A 19 3.030 -12.561 -3.545 1.00 0.00 C ATOM 224 C GLU A 19 3.582 -11.688 -2.416 1.00 0.00 C ATOM 225 O GLU A 19 2.883 -10.866 -1.856 1.00 0.00 O ATOM 226 CB GLU A 19 3.427 -11.958 -4.894 1.00 0.00 C ATOM 227 CG GLU A 19 4.952 -11.953 -5.023 1.00 0.00 C ATOM 228 CD GLU A 19 5.471 -13.391 -4.991 1.00 0.00 C ATOM 229 OE1 GLU A 19 4.989 -14.191 -5.775 1.00 0.00 O ATOM 230 OE2 GLU A 19 6.341 -13.669 -4.182 1.00 0.00 O ATOM 0 H GLU A 19 1.043 -11.941 -4.017 1.00 0.00 H new ATOM 0 HA GLU A 19 3.441 -13.567 -3.458 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.985 -12.535 -5.706 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.041 -10.942 -4.978 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.247 -11.469 -5.954 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.395 -11.377 -4.210 1.00 0.00 H new ATOM 237 N TYR A 20 4.832 -11.858 -2.079 1.00 0.00 N ATOM 238 CA TYR A 20 5.430 -11.036 -0.990 1.00 0.00 C ATOM 239 C TYR A 20 6.029 -9.762 -1.588 1.00 0.00 C ATOM 240 O TYR A 20 6.879 -9.811 -2.454 1.00 0.00 O ATOM 241 CB TYR A 20 6.530 -11.839 -0.292 1.00 0.00 C ATOM 242 CG TYR A 20 6.626 -11.412 1.153 1.00 0.00 C ATOM 243 CD1 TYR A 20 7.430 -10.323 1.511 1.00 0.00 C ATOM 244 CD2 TYR A 20 5.910 -12.107 2.136 1.00 0.00 C ATOM 245 CE1 TYR A 20 7.517 -9.928 2.851 1.00 0.00 C ATOM 246 CE2 TYR A 20 5.998 -11.713 3.476 1.00 0.00 C ATOM 247 CZ TYR A 20 6.802 -10.624 3.834 1.00 0.00 C ATOM 248 OH TYR A 20 6.888 -10.234 5.155 1.00 0.00 O ATOM 0 H TYR A 20 5.465 -12.531 -2.512 1.00 0.00 H new ATOM 0 HA TYR A 20 4.659 -10.771 -0.266 1.00 0.00 H new ATOM 0 HB2 TYR A 20 6.311 -12.905 -0.353 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.485 -11.680 -0.793 1.00 0.00 H new ATOM 0 HD1 TYR A 20 7.983 -9.788 0.753 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.290 -12.947 1.860 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.135 -9.087 3.127 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.446 -12.249 4.234 1.00 0.00 H new ATOM 0 HH TYR A 20 6.330 -10.821 5.706 1.00 0.00 H new ATOM 258 N ARG A 21 5.592 -8.621 -1.133 1.00 0.00 N ATOM 259 CA ARG A 21 6.137 -7.345 -1.675 1.00 0.00 C ATOM 260 C ARG A 21 6.083 -6.270 -0.588 1.00 0.00 C ATOM 261 O ARG A 21 5.082 -5.600 -0.432 1.00 0.00 O ATOM 262 CB ARG A 21 5.298 -6.898 -2.874 1.00 0.00 C ATOM 263 CG ARG A 21 5.971 -7.353 -4.170 1.00 0.00 C ATOM 264 CD ARG A 21 4.909 -7.560 -5.250 1.00 0.00 C ATOM 265 NE ARG A 21 3.800 -8.390 -4.700 1.00 0.00 N ATOM 266 CZ ARG A 21 2.632 -8.391 -5.282 1.00 0.00 C ATOM 267 NH1 ARG A 21 2.497 -7.879 -6.474 1.00 0.00 N ATOM 268 NH2 ARG A 21 1.600 -8.904 -4.671 1.00 0.00 N ATOM 0 H ARG A 21 4.881 -8.517 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 21 7.169 -7.495 -1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.295 -7.319 -2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.189 -5.813 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.697 -6.608 -4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.519 -8.280 -4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.525 -6.597 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.349 -8.050 -6.119 1.00 0.00 H new ATOM 0 HE ARG A 21 3.954 -8.958 -3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.304 -7.478 -6.951 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.584 -7.880 -6.929 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.706 -9.304 -3.739 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.687 -8.905 -5.125 1.00 0.00 H new ATOM 282 N PRO A 22 7.166 -6.137 0.134 1.00 0.00 N ATOM 283 CA PRO A 22 7.276 -5.151 1.220 1.00 0.00 C ATOM 284 C PRO A 22 7.508 -3.750 0.647 1.00 0.00 C ATOM 285 O PRO A 22 8.564 -3.447 0.128 1.00 0.00 O ATOM 286 CB PRO A 22 8.492 -5.630 2.018 1.00 0.00 C ATOM 287 CG PRO A 22 9.332 -6.502 1.054 1.00 0.00 C ATOM 288 CD PRO A 22 8.379 -6.956 -0.068 1.00 0.00 C ATOM 0 HA PRO A 22 6.376 -5.080 1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.074 -4.784 2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.182 -6.205 2.891 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.168 -5.934 0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.754 -7.361 1.576 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.814 -6.787 -1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.157 -8.021 0.004 1.00 0.00 H new ATOM 296 N LEU A 23 6.527 -2.892 0.740 1.00 0.00 N ATOM 297 CA LEU A 23 6.689 -1.510 0.205 1.00 0.00 C ATOM 298 C LEU A 23 6.729 -0.522 1.369 1.00 0.00 C ATOM 299 O LEU A 23 5.862 -0.514 2.216 1.00 0.00 O ATOM 300 CB LEU A 23 5.505 -1.159 -0.700 1.00 0.00 C ATOM 301 CG LEU A 23 5.109 -2.381 -1.534 1.00 0.00 C ATOM 302 CD1 LEU A 23 4.018 -1.985 -2.531 1.00 0.00 C ATOM 303 CD2 LEU A 23 6.332 -2.898 -2.296 1.00 0.00 C ATOM 0 H LEU A 23 5.620 -3.089 1.164 1.00 0.00 H new ATOM 0 HA LEU A 23 7.615 -1.455 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.659 -0.830 -0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.770 -0.330 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 23 4.734 -3.164 -0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.735 -2.854 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.147 -1.617 -1.990 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.394 -1.202 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.050 -3.768 -2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.708 -2.115 -2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.110 -3.180 -1.587 1.00 0.00 H new ATOM 315 N CYS A 24 7.719 0.322 1.414 1.00 0.00 N ATOM 316 CA CYS A 24 7.791 1.309 2.524 1.00 0.00 C ATOM 317 C CYS A 24 7.021 2.561 2.115 1.00 0.00 C ATOM 318 O CYS A 24 7.586 3.512 1.621 1.00 0.00 O ATOM 319 CB CYS A 24 9.253 1.669 2.796 1.00 0.00 C ATOM 320 SG CYS A 24 9.414 2.322 4.476 1.00 0.00 S ATOM 0 H CYS A 24 8.478 0.371 0.734 1.00 0.00 H new ATOM 0 HA CYS A 24 7.356 0.885 3.429 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.884 0.788 2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.597 2.409 2.073 1.00 0.00 H new ATOM 325 N GLY A 25 5.731 2.566 2.311 1.00 0.00 N ATOM 326 CA GLY A 25 4.921 3.756 1.924 1.00 0.00 C ATOM 327 C GLY A 25 5.627 5.028 2.391 1.00 0.00 C ATOM 328 O GLY A 25 6.332 5.025 3.380 1.00 0.00 O ATOM 0 H GLY A 25 5.202 1.797 2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.784 3.780 0.843 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.928 3.694 2.370 1.00 0.00 H new ATOM 332 N SER A 26 5.440 6.118 1.690 1.00 0.00 N ATOM 333 CA SER A 26 6.101 7.396 2.095 1.00 0.00 C ATOM 334 C SER A 26 5.858 7.670 3.583 1.00 0.00 C ATOM 335 O SER A 26 6.560 8.446 4.200 1.00 0.00 O ATOM 336 CB SER A 26 5.523 8.546 1.275 1.00 0.00 C ATOM 337 OG SER A 26 6.145 8.572 -0.004 1.00 0.00 O ATOM 0 H SER A 26 4.858 6.178 0.855 1.00 0.00 H new ATOM 0 HA SER A 26 7.173 7.311 1.917 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.445 8.424 1.165 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.686 9.493 1.790 1.00 0.00 H new ATOM 0 HG SER A 26 6.890 7.936 -0.018 1.00 0.00 H new ATOM 343 N ASP A 27 4.873 7.042 4.165 1.00 0.00 N ATOM 344 CA ASP A 27 4.590 7.268 5.612 1.00 0.00 C ATOM 345 C ASP A 27 5.438 6.314 6.455 1.00 0.00 C ATOM 346 O ASP A 27 5.086 5.967 7.565 1.00 0.00 O ATOM 347 CB ASP A 27 3.109 7.004 5.884 1.00 0.00 C ATOM 348 CG ASP A 27 2.803 5.523 5.651 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.625 4.856 5.047 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.750 5.081 6.083 1.00 0.00 O ATOM 0 H ASP A 27 4.251 6.381 3.700 1.00 0.00 H new ATOM 0 HA ASP A 27 4.834 8.298 5.874 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.862 7.280 6.909 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.493 7.621 5.230 1.00 0.00 H new ATOM 355 N ASN A 28 6.549 5.884 5.931 1.00 0.00 N ATOM 356 CA ASN A 28 7.422 4.949 6.689 1.00 0.00 C ATOM 357 C ASN A 28 6.595 3.748 7.149 1.00 0.00 C ATOM 358 O ASN A 28 6.741 3.269 8.256 1.00 0.00 O ATOM 359 CB ASN A 28 8.012 5.665 7.907 1.00 0.00 C ATOM 360 CG ASN A 28 9.351 5.025 8.274 1.00 0.00 C ATOM 361 OD1 ASN A 28 10.327 5.182 7.567 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.439 4.301 9.357 1.00 0.00 N ATOM 0 H ASN A 28 6.892 6.141 5.005 1.00 0.00 H new ATOM 0 HA ASN A 28 8.235 4.609 6.047 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.150 6.724 7.688 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.323 5.601 8.749 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.327 3.867 9.610 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.620 4.169 9.950 1.00 0.00 H new ATOM 369 N LYS A 29 5.726 3.257 6.308 1.00 0.00 N ATOM 370 CA LYS A 29 4.891 2.087 6.704 1.00 0.00 C ATOM 371 C LYS A 29 5.243 0.880 5.830 1.00 0.00 C ATOM 372 O LYS A 29 5.608 1.020 4.679 1.00 0.00 O ATOM 373 CB LYS A 29 3.412 2.433 6.529 1.00 0.00 C ATOM 374 CG LYS A 29 2.552 1.301 7.092 1.00 0.00 C ATOM 375 CD LYS A 29 1.955 1.735 8.433 1.00 0.00 C ATOM 376 CE LYS A 29 1.013 0.646 8.952 1.00 0.00 C ATOM 377 NZ LYS A 29 1.330 0.357 10.380 1.00 0.00 N ATOM 0 H LYS A 29 5.558 3.614 5.367 1.00 0.00 H new ATOM 0 HA LYS A 29 5.086 1.842 7.748 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.183 3.367 7.042 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.186 2.585 5.474 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.756 1.051 6.391 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.155 0.402 7.223 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.751 1.916 9.155 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.413 2.673 8.315 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -0.023 0.970 8.856 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.120 -0.259 8.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.691 -0.383 10.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.314 0.031 10.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 1.206 1.221 10.945 1.00 0.00 H new ATOM 391 N THR A 30 5.141 -0.305 6.370 1.00 0.00 N ATOM 392 CA THR A 30 5.473 -1.521 5.573 1.00 0.00 C ATOM 393 C THR A 30 4.184 -2.207 5.109 1.00 0.00 C ATOM 394 O THR A 30 3.441 -2.751 5.899 1.00 0.00 O ATOM 395 CB THR A 30 6.280 -2.493 6.438 1.00 0.00 C ATOM 396 OG1 THR A 30 7.529 -1.904 6.775 1.00 0.00 O ATOM 397 CG2 THR A 30 6.518 -3.792 5.665 1.00 0.00 C ATOM 0 H THR A 30 4.842 -0.483 7.329 1.00 0.00 H new ATOM 0 HA THR A 30 6.060 -1.229 4.702 1.00 0.00 H new ATOM 0 HB THR A 30 5.725 -2.712 7.350 1.00 0.00 H new ATOM 0 HG1 THR A 30 7.614 -1.038 6.325 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.093 -4.483 6.282 1.00 0.00 H new ATOM 0 HG22 THR A 30 5.560 -4.244 5.410 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.072 -3.575 4.751 1.00 0.00 H new ATOM 405 N TYR A 31 3.918 -2.184 3.832 1.00 0.00 N ATOM 406 CA TYR A 31 2.686 -2.831 3.309 1.00 0.00 C ATOM 407 C TYR A 31 3.002 -4.274 2.912 1.00 0.00 C ATOM 408 O TYR A 31 4.098 -4.586 2.491 1.00 0.00 O ATOM 409 CB TYR A 31 2.202 -2.052 2.088 1.00 0.00 C ATOM 410 CG TYR A 31 1.584 -0.746 2.534 1.00 0.00 C ATOM 411 CD1 TYR A 31 2.399 0.279 3.023 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.198 -0.562 2.455 1.00 0.00 C ATOM 413 CE1 TYR A 31 1.830 1.491 3.435 1.00 0.00 C ATOM 414 CE2 TYR A 31 -0.372 0.648 2.867 1.00 0.00 C ATOM 415 CZ TYR A 31 0.444 1.675 3.357 1.00 0.00 C ATOM 416 OH TYR A 31 -0.116 2.868 3.764 1.00 0.00 O ATOM 0 H TYR A 31 4.506 -1.742 3.126 1.00 0.00 H new ATOM 0 HA TYR A 31 1.909 -2.833 4.074 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.036 -1.860 1.412 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.472 -2.641 1.534 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.468 0.136 3.083 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.431 -1.354 2.076 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.460 2.283 3.813 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.441 0.790 2.807 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.860 2.688 4.376 1.00 0.00 H new ATOM 426 N GLY A 32 2.053 -5.162 3.050 1.00 0.00 N ATOM 427 CA GLY A 32 2.305 -6.586 2.687 1.00 0.00 C ATOM 428 C GLY A 32 2.513 -6.714 1.177 1.00 0.00 C ATOM 429 O GLY A 32 3.197 -7.603 0.711 1.00 0.00 O ATOM 0 H GLY A 32 1.115 -4.962 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.184 -6.954 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.463 -7.204 3.000 1.00 0.00 H new ATOM 433 N ASN A 33 1.937 -5.833 0.405 1.00 0.00 N ATOM 434 CA ASN A 33 2.114 -5.917 -1.070 1.00 0.00 C ATOM 435 C ASN A 33 1.429 -4.728 -1.742 1.00 0.00 C ATOM 436 O ASN A 33 0.731 -3.957 -1.114 1.00 0.00 O ATOM 437 CB ASN A 33 1.512 -7.225 -1.591 1.00 0.00 C ATOM 438 CG ASN A 33 -0.003 -7.217 -1.392 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.533 -6.364 -0.710 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.727 -8.139 -1.965 1.00 0.00 N ATOM 0 H ASN A 33 1.354 -5.062 0.731 1.00 0.00 H new ATOM 0 HA ASN A 33 3.178 -5.895 -1.304 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.748 -7.348 -2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.952 -8.073 -1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.739 -8.143 -1.840 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.281 -8.855 -2.538 1.00 0.00 H new ATOM 447 N LYS A 34 1.645 -4.569 -3.016 1.00 0.00 N ATOM 448 CA LYS A 34 1.033 -3.431 -3.754 1.00 0.00 C ATOM 449 C LYS A 34 -0.492 -3.501 -3.668 1.00 0.00 C ATOM 450 O LYS A 34 -1.180 -2.542 -3.957 1.00 0.00 O ATOM 451 CB LYS A 34 1.466 -3.492 -5.218 1.00 0.00 C ATOM 452 CG LYS A 34 1.392 -2.096 -5.836 1.00 0.00 C ATOM 453 CD LYS A 34 0.810 -2.194 -7.246 1.00 0.00 C ATOM 454 CE LYS A 34 -0.716 -2.241 -7.163 1.00 0.00 C ATOM 455 NZ LYS A 34 -1.178 -3.651 -7.312 1.00 0.00 N ATOM 0 H LYS A 34 2.226 -5.186 -3.584 1.00 0.00 H new ATOM 0 HA LYS A 34 1.366 -2.494 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.482 -3.879 -5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.823 -4.179 -5.769 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.772 -1.446 -5.219 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.385 -1.649 -5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.127 -1.338 -7.842 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.186 -3.087 -7.745 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.052 -1.836 -6.208 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.153 -1.619 -7.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.134 -3.662 -7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.526 -4.165 -7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.197 -4.111 -6.379 1.00 0.00 H new ATOM 469 N CYS A 35 -1.034 -4.617 -3.264 1.00 0.00 N ATOM 470 CA CYS A 35 -2.513 -4.714 -3.157 1.00 0.00 C ATOM 471 C CYS A 35 -2.952 -3.932 -1.922 1.00 0.00 C ATOM 472 O CYS A 35 -3.991 -3.299 -1.901 1.00 0.00 O ATOM 473 CB CYS A 35 -2.915 -6.180 -3.016 1.00 0.00 C ATOM 474 SG CYS A 35 -4.712 -6.335 -3.176 1.00 0.00 S ATOM 0 H CYS A 35 -0.519 -5.459 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.990 -4.303 -4.047 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.419 -6.779 -3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.591 -6.565 -2.049 1.00 0.00 H new ATOM 479 N ASN A 36 -2.144 -3.952 -0.899 1.00 0.00 N ATOM 480 CA ASN A 36 -2.477 -3.196 0.331 1.00 0.00 C ATOM 481 C ASN A 36 -2.117 -1.732 0.089 1.00 0.00 C ATOM 482 O ASN A 36 -2.648 -0.833 0.708 1.00 0.00 O ATOM 483 CB ASN A 36 -1.669 -3.757 1.501 1.00 0.00 C ATOM 484 CG ASN A 36 -2.569 -3.873 2.732 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.314 -3.258 3.749 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.619 -4.646 2.681 1.00 0.00 N ATOM 0 H ASN A 36 -1.263 -4.464 -0.866 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.537 -3.283 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.263 -4.734 1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.821 -3.106 1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.227 -4.735 3.495 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.832 -5.161 1.827 1.00 0.00 H new ATOM 493 N PHE A 37 -1.226 -1.494 -0.838 1.00 0.00 N ATOM 494 CA PHE A 37 -0.831 -0.099 -1.166 1.00 0.00 C ATOM 495 C PHE A 37 -1.954 0.533 -1.987 1.00 0.00 C ATOM 496 O PHE A 37 -2.241 1.707 -1.872 1.00 0.00 O ATOM 497 CB PHE A 37 0.467 -0.125 -1.982 1.00 0.00 C ATOM 498 CG PHE A 37 0.988 1.282 -2.158 1.00 0.00 C ATOM 499 CD1 PHE A 37 0.527 2.072 -3.219 1.00 0.00 C ATOM 500 CD2 PHE A 37 1.936 1.795 -1.263 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.014 3.374 -3.385 1.00 0.00 C ATOM 502 CE2 PHE A 37 2.421 3.099 -1.430 1.00 0.00 C ATOM 503 CZ PHE A 37 1.960 3.888 -2.490 1.00 0.00 C ATOM 0 H PHE A 37 -0.753 -2.214 -1.384 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.666 0.481 -0.258 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.213 -0.738 -1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.286 -0.580 -2.956 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.204 1.677 -3.909 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.293 1.186 -0.445 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.660 3.982 -4.204 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.151 3.496 -0.740 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.334 4.893 -2.618 1.00 0.00 H new ATOM 513 N CYS A 38 -2.608 -0.253 -2.800 1.00 0.00 N ATOM 514 CA CYS A 38 -3.733 0.281 -3.612 1.00 0.00 C ATOM 515 C CYS A 38 -4.914 0.544 -2.679 1.00 0.00 C ATOM 516 O CYS A 38 -5.755 1.382 -2.941 1.00 0.00 O ATOM 517 CB CYS A 38 -4.136 -0.750 -4.670 1.00 0.00 C ATOM 518 SG CYS A 38 -3.311 -0.370 -6.236 1.00 0.00 S ATOM 0 H CYS A 38 -2.409 -1.244 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.434 1.203 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.864 -1.752 -4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.217 -0.742 -4.806 1.00 0.00 H new ATOM 523 N CYS A 39 -4.974 -0.167 -1.584 1.00 0.00 N ATOM 524 CA CYS A 39 -6.088 0.037 -0.618 1.00 0.00 C ATOM 525 C CYS A 39 -5.863 1.348 0.130 1.00 0.00 C ATOM 526 O CYS A 39 -6.770 2.133 0.319 1.00 0.00 O ATOM 527 CB CYS A 39 -6.117 -1.118 0.382 1.00 0.00 C ATOM 528 SG CYS A 39 -7.792 -1.795 0.464 1.00 0.00 S ATOM 0 H CYS A 39 -4.297 -0.882 -1.318 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.036 0.074 -1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.413 -1.894 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.804 -0.770 1.366 1.00 0.00 H new ATOM 533 N ALA A 40 -4.653 1.592 0.544 1.00 0.00 N ATOM 534 CA ALA A 40 -4.357 2.855 1.270 1.00 0.00 C ATOM 535 C ALA A 40 -4.566 4.022 0.309 1.00 0.00 C ATOM 536 O ALA A 40 -4.855 5.132 0.708 1.00 0.00 O ATOM 537 CB ALA A 40 -2.906 2.843 1.755 1.00 0.00 C ATOM 0 H ALA A 40 -3.855 0.970 0.411 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.016 2.955 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.692 3.770 2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.753 1.997 2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.237 2.753 0.899 1.00 0.00 H new ATOM 543 N VAL A 41 -4.423 3.767 -0.962 1.00 0.00 N ATOM 544 CA VAL A 41 -4.611 4.846 -1.970 1.00 0.00 C ATOM 545 C VAL A 41 -6.107 5.137 -2.140 1.00 0.00 C ATOM 546 O VAL A 41 -6.508 6.261 -2.367 1.00 0.00 O ATOM 547 CB VAL A 41 -4.020 4.392 -3.309 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.524 5.299 -4.434 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.493 4.470 -3.243 1.00 0.00 C ATOM 0 H VAL A 41 -4.183 2.853 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.106 5.752 -1.635 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.329 3.366 -3.508 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.100 4.971 -5.383 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.612 5.246 -4.484 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.220 6.327 -4.237 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.071 4.147 -4.195 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.190 5.497 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.130 3.821 -2.446 1.00 0.00 H new ATOM 559 N VAL A 42 -6.932 4.133 -2.040 1.00 0.00 N ATOM 560 CA VAL A 42 -8.399 4.354 -2.206 1.00 0.00 C ATOM 561 C VAL A 42 -9.015 4.779 -0.870 1.00 0.00 C ATOM 562 O VAL A 42 -10.148 5.216 -0.812 1.00 0.00 O ATOM 563 CB VAL A 42 -9.060 3.062 -2.696 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.579 3.168 -2.541 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.719 2.850 -4.171 1.00 0.00 C ATOM 0 H VAL A 42 -6.656 3.169 -1.851 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.564 5.143 -2.940 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.693 2.222 -2.106 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.046 2.247 -2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -10.828 3.325 -1.491 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.947 4.008 -3.130 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.187 1.931 -4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.088 3.693 -4.755 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.638 2.774 -4.287 1.00 0.00 H new ATOM 575 N GLU A 43 -8.284 4.658 0.204 1.00 0.00 N ATOM 576 CA GLU A 43 -8.839 5.063 1.526 1.00 0.00 C ATOM 577 C GLU A 43 -8.166 6.360 1.982 1.00 0.00 C ATOM 578 O GLU A 43 -8.585 6.986 2.935 1.00 0.00 O ATOM 579 CB GLU A 43 -8.579 3.957 2.554 1.00 0.00 C ATOM 580 CG GLU A 43 -7.106 3.972 2.972 1.00 0.00 C ATOM 581 CD GLU A 43 -6.987 4.461 4.417 1.00 0.00 C ATOM 582 OE1 GLU A 43 -7.166 5.647 4.636 1.00 0.00 O ATOM 583 OE2 GLU A 43 -6.717 3.641 5.279 1.00 0.00 O ATOM 0 H GLU A 43 -7.330 4.298 0.223 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.913 5.223 1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.216 4.102 3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.836 2.986 2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.681 2.972 2.880 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.536 4.623 2.309 1.00 0.00 H new ATOM 590 N SER A 44 -7.126 6.766 1.307 1.00 0.00 N ATOM 591 CA SER A 44 -6.426 8.020 1.698 1.00 0.00 C ATOM 592 C SER A 44 -6.752 9.124 0.687 1.00 0.00 C ATOM 593 O SER A 44 -6.382 10.267 0.862 1.00 0.00 O ATOM 594 CB SER A 44 -4.918 7.774 1.718 1.00 0.00 C ATOM 595 OG SER A 44 -4.404 7.919 0.400 1.00 0.00 O ATOM 0 H SER A 44 -6.731 6.282 0.501 1.00 0.00 H new ATOM 0 HA SER A 44 -6.757 8.328 2.690 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.431 8.480 2.391 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.705 6.774 2.096 1.00 0.00 H new ATOM 0 HG SER A 44 -4.272 7.034 0.001 1.00 0.00 H new ATOM 601 N ASN A 45 -7.444 8.790 -0.369 1.00 0.00 N ATOM 602 CA ASN A 45 -7.798 9.816 -1.391 1.00 0.00 C ATOM 603 C ASN A 45 -6.581 10.112 -2.270 1.00 0.00 C ATOM 604 O ASN A 45 -6.510 11.135 -2.922 1.00 0.00 O ATOM 605 CB ASN A 45 -8.246 11.101 -0.692 1.00 0.00 C ATOM 606 CG ASN A 45 -9.112 11.923 -1.647 1.00 0.00 C ATOM 607 OD1 ASN A 45 -8.635 12.846 -2.276 1.00 0.00 O ATOM 608 ND2 ASN A 45 -10.374 11.621 -1.785 1.00 0.00 N ATOM 0 H ASN A 45 -7.780 7.848 -0.568 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.609 9.438 -2.013 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.808 10.860 0.210 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.377 11.681 -0.381 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -10.961 12.160 -2.422 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -10.774 10.846 -1.256 1.00 0.00 H new ATOM 615 N GLY A 46 -5.624 9.226 -2.297 1.00 0.00 N ATOM 616 CA GLY A 46 -4.418 9.460 -3.138 1.00 0.00 C ATOM 617 C GLY A 46 -3.431 10.353 -2.383 1.00 0.00 C ATOM 618 O GLY A 46 -2.453 10.818 -2.934 1.00 0.00 O ATOM 0 H GLY A 46 -5.625 8.351 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.946 8.510 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.704 9.931 -4.079 1.00 0.00 H new ATOM 622 N THR A 47 -3.680 10.596 -1.124 1.00 0.00 N ATOM 623 CA THR A 47 -2.753 11.458 -0.335 1.00 0.00 C ATOM 624 C THR A 47 -1.539 10.634 0.096 1.00 0.00 C ATOM 625 O THR A 47 -0.445 11.145 0.234 1.00 0.00 O ATOM 626 CB THR A 47 -3.482 11.989 0.901 1.00 0.00 C ATOM 627 OG1 THR A 47 -2.676 12.971 1.538 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.750 10.837 1.871 1.00 0.00 C ATOM 0 H THR A 47 -4.483 10.236 -0.609 1.00 0.00 H new ATOM 0 HA THR A 47 -2.421 12.297 -0.946 1.00 0.00 H new ATOM 0 HB THR A 47 -4.430 12.436 0.601 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.142 13.314 2.329 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.269 11.216 2.751 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.368 10.085 1.381 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.804 10.388 2.173 1.00 0.00 H new ATOM 636 N LEU A 48 -1.722 9.359 0.302 1.00 0.00 N ATOM 637 CA LEU A 48 -0.580 8.495 0.715 1.00 0.00 C ATOM 638 C LEU A 48 0.294 8.211 -0.506 1.00 0.00 C ATOM 639 O LEU A 48 -0.170 8.243 -1.629 1.00 0.00 O ATOM 640 CB LEU A 48 -1.117 7.178 1.280 1.00 0.00 C ATOM 641 CG LEU A 48 0.050 6.239 1.585 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.252 5.446 2.859 1.00 0.00 C ATOM 643 CD2 LEU A 48 0.242 5.269 0.416 1.00 0.00 C ATOM 0 H LEU A 48 -2.615 8.877 0.202 1.00 0.00 H new ATOM 0 HA LEU A 48 0.010 9.000 1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.692 7.367 2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.794 6.712 0.564 1.00 0.00 H new ATOM 0 HG LEU A 48 0.959 6.824 1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.580 4.776 3.077 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.391 6.135 3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.161 4.861 2.717 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.074 4.599 0.632 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.667 4.685 0.275 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.456 5.832 -0.492 1.00 0.00 H new ATOM 655 N THR A 49 1.556 7.943 -0.308 1.00 0.00 N ATOM 656 CA THR A 49 2.439 7.674 -1.475 1.00 0.00 C ATOM 657 C THR A 49 3.392 6.509 -1.173 1.00 0.00 C ATOM 658 O THR A 49 3.142 5.688 -0.314 1.00 0.00 O ATOM 659 CB THR A 49 3.241 8.938 -1.800 1.00 0.00 C ATOM 660 OG1 THR A 49 4.035 9.297 -0.680 1.00 0.00 O ATOM 661 CG2 THR A 49 2.277 10.079 -2.130 1.00 0.00 C ATOM 0 H THR A 49 2.010 7.899 0.604 1.00 0.00 H new ATOM 0 HA THR A 49 1.825 7.399 -2.332 1.00 0.00 H new ATOM 0 HB THR A 49 3.888 8.749 -2.656 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.939 8.934 -0.790 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.845 10.980 -2.362 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.668 9.803 -2.991 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.630 10.268 -1.273 1.00 0.00 H new ATOM 669 N LEU A 50 4.473 6.436 -1.899 1.00 0.00 N ATOM 670 CA LEU A 50 5.462 5.337 -1.710 1.00 0.00 C ATOM 671 C LEU A 50 6.796 5.939 -1.258 1.00 0.00 C ATOM 672 O LEU A 50 7.111 7.071 -1.568 1.00 0.00 O ATOM 673 CB LEU A 50 5.643 4.623 -3.056 1.00 0.00 C ATOM 674 CG LEU A 50 6.771 3.595 -2.974 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.210 2.257 -2.486 1.00 0.00 C ATOM 676 CD2 LEU A 50 7.382 3.411 -4.366 1.00 0.00 C ATOM 0 H LEU A 50 4.717 7.105 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 50 5.116 4.630 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.714 4.129 -3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.866 5.353 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 50 7.534 3.943 -2.278 1.00 0.00 H new ATOM 0 HD11 LEU A 50 7.015 1.524 -2.428 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.766 2.387 -1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.449 1.905 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU A 50 8.188 2.679 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.615 3.060 -5.056 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.779 4.363 -4.718 1.00 0.00 H new ATOM 688 N SER A 51 7.583 5.197 -0.530 1.00 0.00 N ATOM 689 CA SER A 51 8.894 5.736 -0.066 1.00 0.00 C ATOM 690 C SER A 51 10.033 4.935 -0.699 1.00 0.00 C ATOM 691 O SER A 51 11.005 5.492 -1.169 1.00 0.00 O ATOM 692 CB SER A 51 8.982 5.633 1.457 1.00 0.00 C ATOM 693 OG SER A 51 9.731 6.731 1.960 1.00 0.00 O ATOM 0 H SER A 51 7.377 4.242 -0.236 1.00 0.00 H new ATOM 0 HA SER A 51 8.978 6.781 -0.364 1.00 0.00 H new ATOM 0 HB2 SER A 51 7.982 5.631 1.891 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.456 4.694 1.743 1.00 0.00 H new ATOM 0 HG SER A 51 9.788 6.669 2.936 1.00 0.00 H new ATOM 699 N HIS A 52 9.925 3.632 -0.719 1.00 0.00 N ATOM 700 CA HIS A 52 11.006 2.807 -1.324 1.00 0.00 C ATOM 701 C HIS A 52 10.669 1.322 -1.167 1.00 0.00 C ATOM 702 O HIS A 52 10.760 0.763 -0.093 1.00 0.00 O ATOM 703 CB HIS A 52 12.335 3.101 -0.621 1.00 0.00 C ATOM 704 CG HIS A 52 12.258 2.652 0.814 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.750 1.425 1.232 1.00 0.00 N ATOM 706 CD2 HIS A 52 11.753 3.256 1.939 1.00 0.00 C ATOM 707 CE1 HIS A 52 12.532 1.332 2.556 1.00 0.00 C ATOM 708 NE2 HIS A 52 11.927 2.421 3.037 1.00 0.00 N ATOM 0 H HIS A 52 9.136 3.107 -0.343 1.00 0.00 H new ATOM 0 HA HIS A 52 11.092 3.052 -2.383 1.00 0.00 H new ATOM 0 HB2 HIS A 52 13.149 2.586 -1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 52 12.554 4.168 -0.667 1.00 0.00 H new ATOM 0 HD2 HIS A 52 11.291 4.232 1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.812 0.480 3.157 1.00 0.00 H new ATOM 0 HE2 HIS A 52 11.652 2.601 4.002 1.00 0.00 H new ATOM 716 N PHE A 53 10.286 0.679 -2.234 1.00 0.00 N ATOM 717 CA PHE A 53 9.952 -0.767 -2.159 1.00 0.00 C ATOM 718 C PHE A 53 11.004 -1.488 -1.310 1.00 0.00 C ATOM 719 O PHE A 53 12.116 -1.712 -1.746 1.00 0.00 O ATOM 720 CB PHE A 53 9.959 -1.356 -3.570 1.00 0.00 C ATOM 721 CG PHE A 53 8.930 -0.658 -4.428 1.00 0.00 C ATOM 722 CD1 PHE A 53 7.684 -0.315 -3.892 1.00 0.00 C ATOM 723 CD2 PHE A 53 9.224 -0.361 -5.765 1.00 0.00 C ATOM 724 CE1 PHE A 53 6.731 0.327 -4.693 1.00 0.00 C ATOM 725 CE2 PHE A 53 8.271 0.281 -6.565 1.00 0.00 C ATOM 726 CZ PHE A 53 7.025 0.625 -6.030 1.00 0.00 C ATOM 0 H PHE A 53 10.190 1.097 -3.159 1.00 0.00 H new ATOM 0 HA PHE A 53 8.967 -0.893 -1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 53 10.949 -1.246 -4.013 1.00 0.00 H new ATOM 0 HB3 PHE A 53 9.745 -2.424 -3.528 1.00 0.00 H new ATOM 0 HD1 PHE A 53 7.457 -0.545 -2.861 1.00 0.00 H new ATOM 0 HD2 PHE A 53 10.186 -0.627 -6.179 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.769 0.592 -4.280 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.498 0.511 -7.596 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.290 1.120 -6.647 1.00 0.00 H new ATOM 736 N GLY A 54 10.667 -1.853 -0.104 1.00 0.00 N ATOM 737 CA GLY A 54 11.655 -2.559 0.763 1.00 0.00 C ATOM 738 C GLY A 54 11.235 -2.433 2.230 1.00 0.00 C ATOM 739 O GLY A 54 10.653 -1.446 2.635 1.00 0.00 O ATOM 0 H GLY A 54 9.753 -1.694 0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.716 -3.610 0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.648 -2.133 0.621 1.00 0.00 H new ATOM 743 N LYS A 55 11.524 -3.425 3.029 1.00 0.00 N ATOM 744 CA LYS A 55 11.139 -3.355 4.468 1.00 0.00 C ATOM 745 C LYS A 55 11.536 -1.989 5.034 1.00 0.00 C ATOM 746 O LYS A 55 12.632 -1.512 4.815 1.00 0.00 O ATOM 747 CB LYS A 55 11.861 -4.460 5.245 1.00 0.00 C ATOM 748 CG LYS A 55 10.850 -5.238 6.092 1.00 0.00 C ATOM 749 CD LYS A 55 11.471 -6.564 6.536 1.00 0.00 C ATOM 750 CE LYS A 55 10.381 -7.479 7.097 1.00 0.00 C ATOM 751 NZ LYS A 55 9.841 -8.335 6.004 1.00 0.00 N ATOM 0 H LYS A 55 12.008 -4.278 2.749 1.00 0.00 H new ATOM 0 HA LYS A 55 10.062 -3.490 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.366 -5.134 4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.629 -4.026 5.885 1.00 0.00 H new ATOM 0 HG2 LYS A 55 10.560 -4.650 6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.943 -5.423 5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 55 11.966 -7.046 5.693 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.234 -6.384 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 55 10.788 -8.102 7.894 1.00 0.00 H new ATOM 0 HE3 LYS A 55 9.581 -6.883 7.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 9.100 -8.957 6.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 9.438 -7.733 5.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 10.608 -8.913 5.605 1.00 0.00 H new ATOM 765 N CYS A 56 10.655 -1.355 5.758 1.00 0.00 N ATOM 766 CA CYS A 56 10.988 -0.021 6.334 1.00 0.00 C ATOM 767 C CYS A 56 12.052 -0.185 7.421 1.00 0.00 C ATOM 768 O CYS A 56 11.688 -0.541 8.529 1.00 0.00 O ATOM 769 CB CYS A 56 9.731 0.602 6.944 1.00 0.00 C ATOM 770 SG CYS A 56 8.524 0.928 5.637 1.00 0.00 S ATOM 771 OXT CYS A 56 13.212 0.050 7.127 1.00 0.00 O ATOM 0 H CYS A 56 9.721 -1.702 5.975 1.00 0.00 H new ATOM 0 HA CYS A 56 11.369 0.628 5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.304 -0.070 7.689 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.985 1.529 7.459 1.00 0.00 H new