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 Single : A 9 SER OG : rot -55:sc= 0.0991 USER MOD Single : A 11 TYR OH : rot 30:sc= -1.38! USER MOD Single : A 13 LYS NZ :NH3+ -148:sc= 0.457 (180deg=0.0996!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.292 X(o=-0.29,f=-0.093) USER MOD Single : A 29 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0682) USER MOD Single : A 30 THR OG1 : rot 135:sc= -0.663 USER MOD Single : A 31 TYR OH : rot 180:sc= -2.99! USER MOD Single : A 33 ASN : amide:sc= -0.726 K(o=-0.73,f=-10!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.23 K(o=-0.23,f=1.4) USER MOD Single : A 39 ASN : amide:sc= -4.84! C(o=-4.8!,f=-6.6!) USER MOD Single : A 44 SER OG : rot -74:sc= -2.47! USER MOD Single : A 45 ASN : amide:sc= -1.2 K(o=-1.2,f=-0.049!) USER MOD Single : A 47 THR OG1 : rot -109:sc= 0.743 USER MOD Single : A 49 THR OG1 : rot 180:sc= -3.18! USER MOD Single : A 51 SER OG : rot 180:sc= -0.0867 USER MOD Single : A 52 HIS : no HE2:sc= -2.15! C(o=-2.1!,f=-2.5!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 4.451 3.804 -4.074 1.00 0.00 N ATOM 41 CA VAL A 6 5.118 4.126 -2.779 1.00 0.00 C ATOM 42 C VAL A 6 6.518 3.513 -2.758 1.00 0.00 C ATOM 43 O VAL A 6 6.911 2.803 -3.662 1.00 0.00 O ATOM 44 CB VAL A 6 4.292 3.562 -1.622 1.00 0.00 C ATOM 45 CG1 VAL A 6 3.075 4.457 -1.377 1.00 0.00 C ATOM 46 CG2 VAL A 6 3.820 2.149 -1.974 1.00 0.00 C ATOM 0 HA VAL A 6 5.196 5.208 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 6 4.906 3.529 -0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.487 4.054 -0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.408 5.464 -1.127 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.461 4.491 -2.277 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.231 1.746 -1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.207 2.184 -2.875 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.685 1.509 -2.148 1.00 0.00 H new ATOM 56 N ASP A 7 7.278 3.791 -1.735 1.00 0.00 N ATOM 57 CA ASP A 7 8.660 3.233 -1.659 1.00 0.00 C ATOM 58 C ASP A 7 8.646 1.900 -0.908 1.00 0.00 C ATOM 59 O ASP A 7 8.548 1.858 0.302 1.00 0.00 O ATOM 60 CB ASP A 7 9.570 4.219 -0.919 1.00 0.00 C ATOM 61 CG ASP A 7 11.033 3.849 -1.168 1.00 0.00 C ATOM 62 OD1 ASP A 7 11.325 2.666 -1.218 1.00 0.00 O ATOM 63 OD2 ASP A 7 11.838 4.757 -1.301 1.00 0.00 O ATOM 0 H ASP A 7 7.003 4.380 -0.949 1.00 0.00 H new ATOM 0 HA ASP A 7 9.034 3.073 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.378 5.236 -1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.355 4.197 0.149 1.00 0.00 H new ATOM 68 N CYS A 8 8.763 0.811 -1.618 1.00 0.00 N ATOM 69 CA CYS A 8 8.779 -0.521 -0.949 1.00 0.00 C ATOM 70 C CYS A 8 10.231 -0.901 -0.655 1.00 0.00 C ATOM 71 O CYS A 8 10.746 -1.873 -1.173 1.00 0.00 O ATOM 72 CB CYS A 8 8.149 -1.566 -1.876 1.00 0.00 C ATOM 73 SG CYS A 8 6.387 -1.207 -2.093 1.00 0.00 S ATOM 0 H CYS A 8 8.848 0.786 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 8 8.210 -0.481 -0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.653 -1.560 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.278 -2.564 -1.456 1.00 0.00 H new ATOM 78 N SER A 9 10.894 -0.123 0.158 1.00 0.00 N ATOM 79 CA SER A 9 12.327 -0.398 0.492 1.00 0.00 C ATOM 80 C SER A 9 12.587 -1.905 0.577 1.00 0.00 C ATOM 81 O SER A 9 13.265 -2.472 -0.260 1.00 0.00 O ATOM 82 CB SER A 9 12.666 0.244 1.837 1.00 0.00 C ATOM 83 OG SER A 9 11.787 1.338 2.072 1.00 0.00 O ATOM 0 H SER A 9 10.501 0.702 0.612 1.00 0.00 H new ATOM 0 HA SER A 9 12.952 0.022 -0.296 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.573 -0.490 2.637 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.701 0.587 1.838 1.00 0.00 H new ATOM 0 HG SER A 9 11.834 1.963 1.319 1.00 0.00 H new ATOM 89 N GLU A 10 12.071 -2.561 1.581 1.00 0.00 N ATOM 90 CA GLU A 10 12.312 -4.029 1.712 1.00 0.00 C ATOM 91 C GLU A 10 11.031 -4.730 2.162 1.00 0.00 C ATOM 92 O GLU A 10 10.833 -4.998 3.330 1.00 0.00 O ATOM 93 CB GLU A 10 13.418 -4.297 2.743 1.00 0.00 C ATOM 94 CG GLU A 10 13.610 -3.073 3.643 1.00 0.00 C ATOM 95 CD GLU A 10 14.715 -3.361 4.661 1.00 0.00 C ATOM 96 OE1 GLU A 10 15.763 -3.831 4.250 1.00 0.00 O ATOM 97 OE2 GLU A 10 14.494 -3.108 5.834 1.00 0.00 O ATOM 0 H GLU A 10 11.495 -2.147 2.314 1.00 0.00 H new ATOM 0 HA GLU A 10 12.621 -4.416 0.741 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.158 -5.165 3.348 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.352 -4.532 2.232 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.872 -2.203 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.679 -2.836 4.157 1.00 0.00 H new ATOM 104 N TYR A 11 10.167 -5.037 1.239 1.00 0.00 N ATOM 105 CA TYR A 11 8.902 -5.735 1.602 1.00 0.00 C ATOM 106 C TYR A 11 8.926 -7.149 1.012 1.00 0.00 C ATOM 107 O TYR A 11 9.726 -7.440 0.144 1.00 0.00 O ATOM 108 CB TYR A 11 7.708 -4.964 1.032 1.00 0.00 C ATOM 109 CG TYR A 11 7.217 -3.967 2.055 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.926 -2.778 2.267 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.050 -4.227 2.787 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.472 -1.850 3.213 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.595 -3.297 3.732 1.00 0.00 C ATOM 114 CZ TYR A 11 6.305 -2.110 3.944 1.00 0.00 C ATOM 115 OH TYR A 11 5.856 -1.195 4.873 1.00 0.00 O ATOM 0 H TYR A 11 10.281 -4.835 0.246 1.00 0.00 H new ATOM 0 HA TYR A 11 8.810 -5.788 2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.998 -4.449 0.116 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.907 -5.655 0.769 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.823 -2.576 1.701 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.502 -5.143 2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.021 -0.935 3.379 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.696 -3.497 4.297 1.00 0.00 H new ATOM 0 HH TYR A 11 6.118 -0.292 4.596 1.00 0.00 H new ATOM 125 N PRO A 12 8.048 -7.986 1.501 1.00 0.00 N ATOM 126 CA PRO A 12 7.082 -7.622 2.555 1.00 0.00 C ATOM 127 C PRO A 12 7.758 -7.610 3.931 1.00 0.00 C ATOM 128 O PRO A 12 8.877 -8.059 4.091 1.00 0.00 O ATOM 129 CB PRO A 12 6.032 -8.734 2.475 1.00 0.00 C ATOM 130 CG PRO A 12 6.723 -9.942 1.798 1.00 0.00 C ATOM 131 CD PRO A 12 7.943 -9.385 1.040 1.00 0.00 C ATOM 0 HA PRO A 12 6.659 -6.627 2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.672 -9.000 3.469 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.166 -8.409 1.898 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.031 -10.678 2.541 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.040 -10.446 1.115 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.847 -9.949 1.271 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.800 -9.439 -0.039 1.00 0.00 H new ATOM 139 N LYS A 13 7.084 -7.100 4.927 1.00 0.00 N ATOM 140 CA LYS A 13 7.676 -7.057 6.293 1.00 0.00 C ATOM 141 C LYS A 13 6.753 -7.799 7.270 1.00 0.00 C ATOM 142 O LYS A 13 5.548 -7.750 7.135 1.00 0.00 O ATOM 143 CB LYS A 13 7.823 -5.598 6.731 1.00 0.00 C ATOM 144 CG LYS A 13 8.757 -4.870 5.763 1.00 0.00 C ATOM 145 CD LYS A 13 8.889 -3.406 6.184 1.00 0.00 C ATOM 146 CE LYS A 13 10.145 -2.803 5.550 1.00 0.00 C ATOM 147 NZ LYS A 13 9.792 -1.522 4.876 1.00 0.00 N ATOM 0 H LYS A 13 6.145 -6.710 4.851 1.00 0.00 H new ATOM 0 HA LYS A 13 8.655 -7.536 6.287 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.848 -5.112 6.748 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.221 -5.549 7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.737 -5.348 5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.366 -4.933 4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.007 -2.846 5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.946 -3.333 7.270 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.903 -2.628 6.313 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.573 -3.500 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.404 -1.386 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.798 -1.552 4.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.927 -0.732 5.539 1.00 0.00 H new ATOM 161 N PRO A 14 7.352 -8.470 8.222 1.00 0.00 N ATOM 162 CA PRO A 14 6.612 -9.243 9.238 1.00 0.00 C ATOM 163 C PRO A 14 6.061 -8.327 10.336 1.00 0.00 C ATOM 164 O PRO A 14 5.576 -8.785 11.353 1.00 0.00 O ATOM 165 CB PRO A 14 7.673 -10.190 9.807 1.00 0.00 C ATOM 166 CG PRO A 14 9.046 -9.536 9.514 1.00 0.00 C ATOM 167 CD PRO A 14 8.821 -8.525 8.374 1.00 0.00 C ATOM 0 HA PRO A 14 5.748 -9.764 8.825 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.532 -10.333 10.878 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.605 -11.174 9.343 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.435 -9.038 10.402 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.779 -10.289 9.224 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.232 -7.547 8.622 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.305 -8.850 7.453 1.00 0.00 H new ATOM 175 N ALA A 15 6.128 -7.036 10.144 1.00 0.00 N ATOM 176 CA ALA A 15 5.606 -6.104 11.187 1.00 0.00 C ATOM 177 C ALA A 15 5.126 -4.807 10.530 1.00 0.00 C ATOM 178 O ALA A 15 5.864 -4.144 9.830 1.00 0.00 O ATOM 179 CB ALA A 15 6.720 -5.780 12.187 1.00 0.00 C ATOM 0 H ALA A 15 6.519 -6.588 9.315 1.00 0.00 H new ATOM 0 HA ALA A 15 4.773 -6.578 11.705 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.339 -5.100 12.948 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.062 -6.700 12.661 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.553 -5.310 11.664 1.00 0.00 H new ATOM 185 N CYS A 16 3.893 -4.440 10.753 1.00 0.00 N ATOM 186 CA CYS A 16 3.370 -3.182 10.146 1.00 0.00 C ATOM 187 C CYS A 16 3.322 -2.088 11.214 1.00 0.00 C ATOM 188 O CYS A 16 3.865 -2.234 12.292 1.00 0.00 O ATOM 189 CB CYS A 16 1.958 -3.418 9.597 1.00 0.00 C ATOM 190 SG CYS A 16 2.041 -4.219 7.972 1.00 0.00 S ATOM 0 H CYS A 16 3.226 -4.955 11.328 1.00 0.00 H new ATOM 0 HA CYS A 16 4.026 -2.874 9.332 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.391 -4.041 10.289 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.429 -2.469 9.516 1.00 0.00 H new ATOM 195 N THR A 17 2.679 -0.988 10.928 1.00 0.00 N ATOM 196 CA THR A 17 2.601 0.112 11.928 1.00 0.00 C ATOM 197 C THR A 17 1.173 0.660 11.985 1.00 0.00 C ATOM 198 O THR A 17 0.376 0.433 11.095 1.00 0.00 O ATOM 199 CB THR A 17 3.561 1.233 11.523 1.00 0.00 C ATOM 200 OG1 THR A 17 3.909 1.083 10.154 1.00 0.00 O ATOM 201 CG2 THR A 17 4.822 1.155 12.381 1.00 0.00 C ATOM 0 H THR A 17 2.204 -0.805 10.044 1.00 0.00 H new ATOM 0 HA THR A 17 2.878 -0.272 12.910 1.00 0.00 H new ATOM 0 HB THR A 17 3.079 2.199 11.672 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.522 1.801 9.892 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.507 1.953 12.094 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.555 1.267 13.432 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.305 0.190 12.230 1.00 0.00 H new ATOM 209 N MET A 18 0.842 1.382 13.024 1.00 0.00 N ATOM 210 CA MET A 18 -0.534 1.946 13.138 1.00 0.00 C ATOM 211 C MET A 18 -0.622 3.250 12.342 1.00 0.00 C ATOM 212 O MET A 18 -1.574 3.997 12.459 1.00 0.00 O ATOM 213 CB MET A 18 -0.849 2.225 14.611 1.00 0.00 C ATOM 214 CG MET A 18 -2.351 2.055 14.856 1.00 0.00 C ATOM 215 SD MET A 18 -3.064 3.634 15.380 1.00 0.00 S ATOM 216 CE MET A 18 -4.530 3.589 14.322 1.00 0.00 C ATOM 0 H MET A 18 1.467 1.605 13.799 1.00 0.00 H new ATOM 0 HA MET A 18 -1.253 1.230 12.740 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.287 1.543 15.249 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.539 3.236 14.874 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.841 1.707 13.946 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.521 1.296 15.620 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.125 4.487 14.487 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.223 3.544 13.277 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.126 2.709 14.564 1.00 0.00 H new ATOM 226 N GLU A 19 0.363 3.532 11.532 1.00 0.00 N ATOM 227 CA GLU A 19 0.336 4.787 10.728 1.00 0.00 C ATOM 228 C GLU A 19 -0.989 4.885 9.974 1.00 0.00 C ATOM 229 O GLU A 19 -1.308 4.050 9.149 1.00 0.00 O ATOM 230 CB GLU A 19 1.488 4.768 9.721 1.00 0.00 C ATOM 231 CG GLU A 19 1.456 6.049 8.885 1.00 0.00 C ATOM 232 CD GLU A 19 2.805 6.764 8.991 1.00 0.00 C ATOM 233 OE1 GLU A 19 3.114 7.245 10.067 1.00 0.00 O ATOM 234 OE2 GLU A 19 3.504 6.818 7.993 1.00 0.00 O ATOM 0 H GLU A 19 1.186 2.946 11.393 1.00 0.00 H new ATOM 0 HA GLU A 19 0.441 5.645 11.393 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.441 4.686 10.244 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.404 3.896 9.073 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.240 5.810 7.844 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.657 6.704 9.234 1.00 0.00 H new ATOM 241 N TYR A 20 -1.764 5.900 10.238 1.00 0.00 N ATOM 242 CA TYR A 20 -3.061 6.045 9.523 1.00 0.00 C ATOM 243 C TYR A 20 -2.813 6.634 8.141 1.00 0.00 C ATOM 244 O TYR A 20 -2.697 7.832 7.969 1.00 0.00 O ATOM 245 CB TYR A 20 -3.980 6.978 10.292 1.00 0.00 C ATOM 246 CG TYR A 20 -5.370 6.395 10.333 1.00 0.00 C ATOM 247 CD1 TYR A 20 -5.577 5.104 10.834 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.455 7.147 9.867 1.00 0.00 C ATOM 249 CE1 TYR A 20 -6.869 4.566 10.869 1.00 0.00 C ATOM 250 CE2 TYR A 20 -7.746 6.609 9.901 1.00 0.00 C ATOM 251 CZ TYR A 20 -7.954 5.319 10.402 1.00 0.00 C ATOM 252 OH TYR A 20 -9.228 4.789 10.434 1.00 0.00 O ATOM 0 H TYR A 20 -1.556 6.633 10.916 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.527 5.064 9.437 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.605 7.122 11.305 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.000 7.959 9.817 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.740 4.523 11.193 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.295 8.143 9.481 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.029 3.571 11.256 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.582 7.189 9.540 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.863 5.443 10.074 1.00 0.00 H new ATOM 262 N ARG A 21 -2.735 5.799 7.160 1.00 0.00 N ATOM 263 CA ARG A 21 -2.497 6.289 5.776 1.00 0.00 C ATOM 264 C ARG A 21 -3.417 5.534 4.812 1.00 0.00 C ATOM 265 O ARG A 21 -3.196 4.371 4.540 1.00 0.00 O ATOM 266 CB ARG A 21 -1.035 6.033 5.398 1.00 0.00 C ATOM 267 CG ARG A 21 -0.486 7.232 4.621 1.00 0.00 C ATOM 268 CD ARG A 21 -0.271 8.407 5.577 1.00 0.00 C ATOM 269 NE ARG A 21 -1.066 9.578 5.110 1.00 0.00 N ATOM 270 CZ ARG A 21 -1.690 10.328 5.976 1.00 0.00 C ATOM 271 NH1 ARG A 21 -1.013 11.012 6.857 1.00 0.00 N ATOM 272 NH2 ARG A 21 -2.994 10.393 5.958 1.00 0.00 N ATOM 0 H ARG A 21 -2.826 4.787 7.251 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.706 7.357 5.717 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.441 5.867 6.296 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.958 5.129 4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.454 6.966 4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.181 7.515 3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.573 8.128 6.587 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.787 8.666 5.620 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.122 9.793 4.114 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.006 10.961 6.869 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.502 11.598 7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.522 9.858 5.268 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.485 10.978 6.634 1.00 0.00 H new ATOM 286 N PRO A 22 -4.426 6.212 4.325 1.00 0.00 N ATOM 287 CA PRO A 22 -5.393 5.612 3.392 1.00 0.00 C ATOM 288 C PRO A 22 -4.777 5.494 1.998 1.00 0.00 C ATOM 289 O PRO A 22 -4.261 6.447 1.450 1.00 0.00 O ATOM 290 CB PRO A 22 -6.564 6.595 3.402 1.00 0.00 C ATOM 291 CG PRO A 22 -5.991 7.949 3.882 1.00 0.00 C ATOM 292 CD PRO A 22 -4.693 7.629 4.645 1.00 0.00 C ATOM 0 HA PRO A 22 -5.698 4.604 3.673 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.001 6.689 2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.355 6.250 4.067 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.792 8.607 3.036 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.703 8.465 4.527 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.873 8.271 4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.814 7.779 5.718 1.00 0.00 H new ATOM 300 N LEU A 23 -4.820 4.324 1.425 1.00 0.00 N ATOM 301 CA LEU A 23 -4.231 4.134 0.073 1.00 0.00 C ATOM 302 C LEU A 23 -5.237 3.407 -0.822 1.00 0.00 C ATOM 303 O LEU A 23 -5.555 2.255 -0.605 1.00 0.00 O ATOM 304 CB LEU A 23 -2.958 3.295 0.196 1.00 0.00 C ATOM 305 CG LEU A 23 -1.836 4.149 0.785 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.652 3.252 1.156 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.385 5.184 -0.247 1.00 0.00 C ATOM 0 H LEU A 23 -5.239 3.490 1.837 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.992 5.103 -0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.141 2.429 0.832 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.664 2.916 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.200 4.659 1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.148 3.861 1.576 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.971 2.514 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.289 2.741 0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.585 5.793 0.174 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.022 4.674 -1.139 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.227 5.824 -0.512 1.00 0.00 H new ATOM 319 N CYS A 24 -5.736 4.065 -1.830 1.00 0.00 N ATOM 320 CA CYS A 24 -6.714 3.398 -2.733 1.00 0.00 C ATOM 321 C CYS A 24 -5.950 2.694 -3.854 1.00 0.00 C ATOM 322 O CYS A 24 -5.792 3.224 -4.936 1.00 0.00 O ATOM 323 CB CYS A 24 -7.656 4.442 -3.338 1.00 0.00 C ATOM 324 SG CYS A 24 -9.061 3.604 -4.111 1.00 0.00 S ATOM 0 H CYS A 24 -5.511 5.031 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.300 2.673 -2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.006 5.125 -2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.125 5.043 -4.076 1.00 0.00 H new ATOM 329 N GLY A 25 -5.469 1.503 -3.595 1.00 0.00 N ATOM 330 CA GLY A 25 -4.703 0.754 -4.634 1.00 0.00 C ATOM 331 C GLY A 25 -5.420 0.856 -5.979 1.00 0.00 C ATOM 332 O GLY A 25 -6.622 1.034 -6.036 1.00 0.00 O ATOM 0 H GLY A 25 -5.575 1.017 -2.705 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.694 1.159 -4.718 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.604 -0.292 -4.343 1.00 0.00 H new ATOM 336 N SER A 26 -4.691 0.741 -7.062 1.00 0.00 N ATOM 337 CA SER A 26 -5.326 0.835 -8.411 1.00 0.00 C ATOM 338 C SER A 26 -6.501 -0.141 -8.515 1.00 0.00 C ATOM 339 O SER A 26 -7.338 -0.025 -9.388 1.00 0.00 O ATOM 340 CB SER A 26 -4.293 0.491 -9.482 1.00 0.00 C ATOM 341 OG SER A 26 -4.305 -0.911 -9.714 1.00 0.00 O ATOM 0 H SER A 26 -3.683 0.586 -7.069 1.00 0.00 H new ATOM 0 HA SER A 26 -5.693 1.851 -8.558 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.517 1.026 -10.405 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.301 0.810 -9.162 1.00 0.00 H new ATOM 0 HG SER A 26 -3.644 -1.134 -10.402 1.00 0.00 H new ATOM 347 N ASP A 27 -6.576 -1.104 -7.637 1.00 0.00 N ATOM 348 CA ASP A 27 -7.700 -2.083 -7.702 1.00 0.00 C ATOM 349 C ASP A 27 -8.915 -1.532 -6.949 1.00 0.00 C ATOM 350 O ASP A 27 -9.792 -2.269 -6.545 1.00 0.00 O ATOM 351 CB ASP A 27 -7.259 -3.404 -7.070 1.00 0.00 C ATOM 352 CG ASP A 27 -7.221 -3.264 -5.549 1.00 0.00 C ATOM 353 OD1 ASP A 27 -6.470 -2.430 -5.068 1.00 0.00 O ATOM 354 OD2 ASP A 27 -7.944 -3.992 -4.888 1.00 0.00 O ATOM 0 H ASP A 27 -5.910 -1.256 -6.879 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.973 -2.250 -8.744 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.947 -4.201 -7.354 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.274 -3.685 -7.443 1.00 0.00 H new ATOM 359 N ASN A 28 -8.979 -0.242 -6.764 1.00 0.00 N ATOM 360 CA ASN A 28 -10.140 0.352 -6.044 1.00 0.00 C ATOM 361 C ASN A 28 -10.216 -0.214 -4.626 1.00 0.00 C ATOM 362 O ASN A 28 -11.284 -0.496 -4.121 1.00 0.00 O ATOM 363 CB ASN A 28 -11.431 0.012 -6.794 1.00 0.00 C ATOM 364 CG ASN A 28 -12.255 1.286 -7.000 1.00 0.00 C ATOM 365 OD1 ASN A 28 -13.442 1.302 -6.736 1.00 0.00 O ATOM 366 ND2 ASN A 28 -11.675 2.358 -7.463 1.00 0.00 N ATOM 0 H ASN A 28 -8.277 0.427 -7.081 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.016 1.434 -5.994 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.196 -0.441 -7.757 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.009 -0.720 -6.230 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -12.217 3.211 -7.604 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -10.679 2.344 -7.684 1.00 0.00 H new ATOM 373 N LYS A 29 -9.096 -0.387 -3.976 1.00 0.00 N ATOM 374 CA LYS A 29 -9.133 -0.941 -2.590 1.00 0.00 C ATOM 375 C LYS A 29 -8.457 0.022 -1.615 1.00 0.00 C ATOM 376 O LYS A 29 -7.429 0.594 -1.904 1.00 0.00 O ATOM 377 CB LYS A 29 -8.409 -2.288 -2.552 1.00 0.00 C ATOM 378 CG LYS A 29 -9.428 -3.415 -2.364 1.00 0.00 C ATOM 379 CD LYS A 29 -9.845 -3.486 -0.894 1.00 0.00 C ATOM 380 CE LYS A 29 -11.358 -3.693 -0.804 1.00 0.00 C ATOM 381 NZ LYS A 29 -11.714 -5.020 -1.384 1.00 0.00 N ATOM 0 H LYS A 29 -8.167 -0.172 -4.339 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.174 -1.075 -2.296 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.852 -2.439 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.685 -2.300 -1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.301 -3.239 -2.993 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.996 -4.366 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.325 -4.304 -0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.561 -2.568 -0.379 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.682 -3.640 0.235 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.877 -2.899 -1.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.722 -5.213 -1.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.528 -5.013 -2.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.141 -5.761 -0.933 1.00 0.00 H new ATOM 395 N THR A 30 -9.026 0.195 -0.454 1.00 0.00 N ATOM 396 CA THR A 30 -8.411 1.112 0.546 1.00 0.00 C ATOM 397 C THR A 30 -7.431 0.315 1.408 1.00 0.00 C ATOM 398 O THR A 30 -7.707 -0.799 1.808 1.00 0.00 O ATOM 399 CB THR A 30 -9.503 1.717 1.429 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.387 2.485 0.623 1.00 0.00 O ATOM 401 CG2 THR A 30 -8.864 2.615 2.490 1.00 0.00 C ATOM 0 H THR A 30 -9.889 -0.258 -0.155 1.00 0.00 H new ATOM 0 HA THR A 30 -7.883 1.917 0.035 1.00 0.00 H new ATOM 0 HB THR A 30 -10.059 0.919 1.921 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.314 2.282 0.869 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.643 3.046 3.119 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.186 2.025 3.106 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.308 3.415 2.002 1.00 0.00 H new ATOM 409 N TYR A 31 -6.285 0.867 1.689 1.00 0.00 N ATOM 410 CA TYR A 31 -5.288 0.137 2.513 1.00 0.00 C ATOM 411 C TYR A 31 -5.029 0.908 3.805 1.00 0.00 C ATOM 412 O TYR A 31 -5.211 2.107 3.877 1.00 0.00 O ATOM 413 CB TYR A 31 -3.996 -0.006 1.714 1.00 0.00 C ATOM 414 CG TYR A 31 -4.038 -1.297 0.931 1.00 0.00 C ATOM 415 CD1 TYR A 31 -4.107 -2.524 1.601 1.00 0.00 C ATOM 416 CD2 TYR A 31 -4.016 -1.265 -0.469 1.00 0.00 C ATOM 417 CE1 TYR A 31 -4.152 -3.718 0.872 1.00 0.00 C ATOM 418 CE2 TYR A 31 -4.062 -2.460 -1.198 1.00 0.00 C ATOM 419 CZ TYR A 31 -4.130 -3.686 -0.528 1.00 0.00 C ATOM 420 OH TYR A 31 -4.177 -4.863 -1.246 1.00 0.00 O ATOM 0 H TYR A 31 -5.996 1.796 1.382 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.666 -0.853 2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.877 0.840 1.037 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.137 -0.001 2.385 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.126 -2.549 2.681 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.964 -0.319 -0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.204 -4.665 1.389 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.045 -2.435 -2.278 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.154 -4.662 -2.205 1.00 0.00 H new ATOM 430 N GLY A 32 -4.616 0.222 4.831 1.00 0.00 N ATOM 431 CA GLY A 32 -4.356 0.903 6.128 1.00 0.00 C ATOM 432 C GLY A 32 -3.129 1.802 6.009 1.00 0.00 C ATOM 433 O GLY A 32 -3.016 2.799 6.692 1.00 0.00 O ATOM 0 H GLY A 32 -4.447 -0.784 4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.224 1.495 6.418 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.200 0.162 6.912 1.00 0.00 H new ATOM 437 N ASN A 33 -2.205 1.467 5.149 1.00 0.00 N ATOM 438 CA ASN A 33 -0.995 2.323 5.008 1.00 0.00 C ATOM 439 C ASN A 33 -0.014 1.706 4.006 1.00 0.00 C ATOM 440 O ASN A 33 -0.331 0.776 3.291 1.00 0.00 O ATOM 441 CB ASN A 33 -0.307 2.462 6.369 1.00 0.00 C ATOM 442 CG ASN A 33 0.027 1.073 6.918 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.011 0.096 6.194 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.354 0.941 8.175 1.00 0.00 N ATOM 0 H ASN A 33 -2.235 0.646 4.544 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.301 3.304 4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.603 3.053 6.269 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.957 2.993 7.064 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.578 0.019 8.550 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.386 1.760 8.782 1.00 0.00 H new ATOM 451 N LYS A 34 1.174 2.240 3.949 1.00 0.00 N ATOM 452 CA LYS A 34 2.208 1.734 2.998 1.00 0.00 C ATOM 453 C LYS A 34 2.639 0.311 3.370 1.00 0.00 C ATOM 454 O LYS A 34 3.227 -0.388 2.572 1.00 0.00 O ATOM 455 CB LYS A 34 3.428 2.659 3.047 1.00 0.00 C ATOM 456 CG LYS A 34 4.458 2.214 2.005 1.00 0.00 C ATOM 457 CD LYS A 34 5.813 2.852 2.319 1.00 0.00 C ATOM 458 CE LYS A 34 5.832 4.290 1.798 1.00 0.00 C ATOM 459 NZ LYS A 34 6.887 5.062 2.513 1.00 0.00 N ATOM 0 H LYS A 34 1.479 3.020 4.531 1.00 0.00 H new ATOM 0 HA LYS A 34 1.784 1.718 1.994 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.124 3.688 2.855 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.872 2.638 4.042 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.547 1.128 2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.130 2.505 1.007 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.992 2.841 3.394 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.614 2.276 1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.025 4.297 0.725 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.859 4.756 1.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.901 6.040 2.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.684 5.065 3.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.814 4.620 2.346 1.00 0.00 H new ATOM 473 N CYS A 35 2.358 -0.132 4.565 1.00 0.00 N ATOM 474 CA CYS A 35 2.766 -1.510 4.946 1.00 0.00 C ATOM 475 C CYS A 35 1.816 -2.505 4.280 1.00 0.00 C ATOM 476 O CYS A 35 2.215 -3.566 3.840 1.00 0.00 O ATOM 477 CB CYS A 35 2.695 -1.656 6.464 1.00 0.00 C ATOM 478 SG CYS A 35 3.475 -3.216 6.959 1.00 0.00 S ATOM 0 H CYS A 35 1.868 0.396 5.287 1.00 0.00 H new ATOM 0 HA CYS A 35 3.787 -1.705 4.618 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.198 -0.817 6.945 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.656 -1.636 6.794 1.00 0.00 H new ATOM 483 N ASN A 36 0.561 -2.160 4.192 1.00 0.00 N ATOM 484 CA ASN A 36 -0.422 -3.066 3.545 1.00 0.00 C ATOM 485 C ASN A 36 -0.376 -2.850 2.030 1.00 0.00 C ATOM 486 O ASN A 36 -0.919 -3.623 1.264 1.00 0.00 O ATOM 487 CB ASN A 36 -1.820 -2.735 4.067 1.00 0.00 C ATOM 488 CG ASN A 36 -2.537 -4.024 4.469 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.331 -4.550 3.715 1.00 0.00 O ATOM 490 ND2 ASN A 36 -2.285 -4.558 5.632 1.00 0.00 N ATOM 0 H ASN A 36 0.175 -1.284 4.543 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.183 -4.105 3.773 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.750 -2.064 4.923 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.392 -2.213 3.299 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.755 -5.419 5.910 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.618 -4.114 6.263 1.00 0.00 H new ATOM 497 N PHE A 37 0.270 -1.801 1.596 1.00 0.00 N ATOM 498 CA PHE A 37 0.356 -1.523 0.135 1.00 0.00 C ATOM 499 C PHE A 37 1.558 -2.263 -0.464 1.00 0.00 C ATOM 500 O PHE A 37 1.449 -2.928 -1.475 1.00 0.00 O ATOM 501 CB PHE A 37 0.529 -0.018 -0.085 1.00 0.00 C ATOM 502 CG PHE A 37 0.480 0.277 -1.566 1.00 0.00 C ATOM 503 CD1 PHE A 37 -0.749 0.501 -2.203 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.669 0.325 -2.303 1.00 0.00 C ATOM 505 CE1 PHE A 37 -0.785 0.771 -3.578 1.00 0.00 C ATOM 506 CE2 PHE A 37 1.633 0.595 -3.674 1.00 0.00 C ATOM 507 CZ PHE A 37 0.408 0.818 -4.312 1.00 0.00 C ATOM 0 H PHE A 37 0.743 -1.123 2.193 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.558 -1.865 -0.351 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.258 0.530 0.433 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.479 0.316 0.333 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.667 0.466 -1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.615 0.153 -1.812 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.730 0.943 -4.071 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.551 0.631 -4.241 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.382 1.027 -5.371 1.00 0.00 H new ATOM 517 N CYS A 38 2.703 -2.156 0.153 1.00 0.00 N ATOM 518 CA CYS A 38 3.906 -2.855 -0.382 1.00 0.00 C ATOM 519 C CYS A 38 3.717 -4.360 -0.227 1.00 0.00 C ATOM 520 O CYS A 38 4.192 -5.143 -1.025 1.00 0.00 O ATOM 521 CB CYS A 38 5.151 -2.413 0.393 1.00 0.00 C ATOM 522 SG CYS A 38 5.715 -0.809 -0.229 1.00 0.00 S ATOM 0 H CYS A 38 2.858 -1.615 1.004 1.00 0.00 H new ATOM 0 HA CYS A 38 4.035 -2.605 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.924 -2.343 1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.942 -3.155 0.285 1.00 0.00 H new ATOM 527 N ASN A 39 3.015 -4.771 0.792 1.00 0.00 N ATOM 528 CA ASN A 39 2.785 -6.228 0.994 1.00 0.00 C ATOM 529 C ASN A 39 1.720 -6.693 0.012 1.00 0.00 C ATOM 530 O ASN A 39 1.879 -7.684 -0.672 1.00 0.00 O ATOM 531 CB ASN A 39 2.315 -6.486 2.425 1.00 0.00 C ATOM 532 CG ASN A 39 3.335 -7.368 3.146 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.260 -6.872 3.756 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.202 -8.666 3.104 1.00 0.00 N ATOM 0 H ASN A 39 2.591 -4.162 1.492 1.00 0.00 H new ATOM 0 HA ASN A 39 3.712 -6.776 0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.196 -5.541 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.340 -6.972 2.417 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.875 -9.263 3.584 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.425 -9.083 2.591 1.00 0.00 H new ATOM 541 N ALA A 40 0.646 -5.969 -0.086 1.00 0.00 N ATOM 542 CA ALA A 40 -0.412 -6.354 -1.054 1.00 0.00 C ATOM 543 C ALA A 40 0.218 -6.338 -2.444 1.00 0.00 C ATOM 544 O ALA A 40 -0.256 -6.967 -3.370 1.00 0.00 O ATOM 545 CB ALA A 40 -1.560 -5.347 -0.993 1.00 0.00 C ATOM 0 H ALA A 40 0.454 -5.129 0.460 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.810 -7.342 -0.821 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.334 -5.634 -1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.979 -5.334 0.013 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.187 -4.354 -1.243 1.00 0.00 H new ATOM 551 N VAL A 41 1.306 -5.626 -2.581 1.00 0.00 N ATOM 552 CA VAL A 41 2.005 -5.561 -3.890 1.00 0.00 C ATOM 553 C VAL A 41 2.881 -6.805 -4.044 1.00 0.00 C ATOM 554 O VAL A 41 3.084 -7.302 -5.135 1.00 0.00 O ATOM 555 CB VAL A 41 2.888 -4.312 -3.937 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.809 -4.381 -5.155 1.00 0.00 C ATOM 557 CG2 VAL A 41 2.008 -3.064 -4.033 1.00 0.00 C ATOM 0 H VAL A 41 1.740 -5.084 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 41 1.274 -5.517 -4.697 1.00 0.00 H new ATOM 0 HB VAL A 41 3.490 -4.262 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.437 -3.491 -5.187 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.439 -5.268 -5.085 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.208 -4.434 -6.063 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.639 -2.176 -4.066 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.403 -3.114 -4.939 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.354 -3.012 -3.163 1.00 0.00 H new ATOM 567 N VAL A 42 3.400 -7.317 -2.957 1.00 0.00 N ATOM 568 CA VAL A 42 4.259 -8.532 -3.050 1.00 0.00 C ATOM 569 C VAL A 42 3.399 -9.734 -3.429 1.00 0.00 C ATOM 570 O VAL A 42 3.859 -10.667 -4.056 1.00 0.00 O ATOM 571 CB VAL A 42 4.929 -8.795 -1.700 1.00 0.00 C ATOM 572 CG1 VAL A 42 5.623 -10.158 -1.735 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.964 -7.704 -1.426 1.00 0.00 C ATOM 0 H VAL A 42 3.266 -6.948 -2.016 1.00 0.00 H new ATOM 0 HA VAL A 42 5.025 -8.374 -3.810 1.00 0.00 H new ATOM 0 HB VAL A 42 4.177 -8.789 -0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.101 -10.348 -0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.886 -10.936 -1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.377 -10.162 -2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.443 -7.890 -0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.717 -7.711 -2.214 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.471 -6.732 -1.404 1.00 0.00 H new ATOM 583 N GLU A 43 2.154 -9.723 -3.050 1.00 0.00 N ATOM 584 CA GLU A 43 1.265 -10.871 -3.385 1.00 0.00 C ATOM 585 C GLU A 43 0.746 -10.722 -4.818 1.00 0.00 C ATOM 586 O GLU A 43 0.454 -11.693 -5.485 1.00 0.00 O ATOM 587 CB GLU A 43 0.084 -10.904 -2.413 1.00 0.00 C ATOM 588 CG GLU A 43 -0.847 -9.721 -2.690 1.00 0.00 C ATOM 589 CD GLU A 43 -2.168 -9.925 -1.946 1.00 0.00 C ATOM 590 OE1 GLU A 43 -2.256 -9.496 -0.806 1.00 0.00 O ATOM 591 OE2 GLU A 43 -3.068 -10.507 -2.526 1.00 0.00 O ATOM 0 H GLU A 43 1.712 -8.970 -2.523 1.00 0.00 H new ATOM 0 HA GLU A 43 1.829 -11.800 -3.302 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.462 -11.841 -2.521 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.445 -10.862 -1.385 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.377 -8.792 -2.369 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.031 -9.632 -3.761 1.00 0.00 H new ATOM 598 N SER A 44 0.627 -9.514 -5.298 1.00 0.00 N ATOM 599 CA SER A 44 0.123 -9.317 -6.688 1.00 0.00 C ATOM 600 C SER A 44 1.260 -9.571 -7.684 1.00 0.00 C ATOM 601 O SER A 44 1.037 -9.698 -8.872 1.00 0.00 O ATOM 602 CB SER A 44 -0.395 -7.888 -6.852 1.00 0.00 C ATOM 603 OG SER A 44 -0.062 -7.128 -5.698 1.00 0.00 O ATOM 0 H SER A 44 0.855 -8.659 -4.791 1.00 0.00 H new ATOM 0 HA SER A 44 -0.691 -10.016 -6.880 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.042 -7.431 -7.740 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.475 -7.896 -6.996 1.00 0.00 H new ATOM 0 HG SER A 44 -0.644 -7.390 -4.954 1.00 0.00 H new ATOM 609 N ASN A 45 2.474 -9.649 -7.212 1.00 0.00 N ATOM 610 CA ASN A 45 3.620 -9.898 -8.133 1.00 0.00 C ATOM 611 C ASN A 45 3.912 -8.636 -8.948 1.00 0.00 C ATOM 612 O ASN A 45 4.483 -8.696 -10.019 1.00 0.00 O ATOM 613 CB ASN A 45 3.269 -11.049 -9.080 1.00 0.00 C ATOM 614 CG ASN A 45 4.548 -11.603 -9.710 1.00 0.00 C ATOM 615 OD1 ASN A 45 5.118 -10.993 -10.593 1.00 0.00 O ATOM 616 ND2 ASN A 45 5.024 -12.745 -9.294 1.00 0.00 N ATOM 0 H ASN A 45 2.722 -9.551 -6.228 1.00 0.00 H new ATOM 0 HA ASN A 45 4.503 -10.160 -7.550 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.750 -11.837 -8.534 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.590 -10.699 -9.858 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.874 -13.125 -9.710 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.546 -13.257 -8.553 1.00 0.00 H new ATOM 623 N GLY A 46 3.530 -7.492 -8.450 1.00 0.00 N ATOM 624 CA GLY A 46 3.792 -6.231 -9.199 1.00 0.00 C ATOM 625 C GLY A 46 2.546 -5.832 -9.995 1.00 0.00 C ATOM 626 O GLY A 46 2.508 -4.797 -10.629 1.00 0.00 O ATOM 0 H GLY A 46 3.049 -7.376 -7.558 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.062 -5.435 -8.505 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.638 -6.367 -9.873 1.00 0.00 H new ATOM 630 N THR A 47 1.526 -6.645 -9.967 1.00 0.00 N ATOM 631 CA THR A 47 0.284 -6.311 -10.720 1.00 0.00 C ATOM 632 C THR A 47 -0.581 -5.361 -9.886 1.00 0.00 C ATOM 633 O THR A 47 -1.632 -4.925 -10.312 1.00 0.00 O ATOM 634 CB THR A 47 -0.501 -7.595 -11.007 1.00 0.00 C ATOM 635 OG1 THR A 47 -0.862 -8.210 -9.780 1.00 0.00 O ATOM 636 CG2 THR A 47 0.366 -8.555 -11.824 1.00 0.00 C ATOM 0 H THR A 47 1.499 -7.527 -9.455 1.00 0.00 H new ATOM 0 HA THR A 47 0.550 -5.829 -11.661 1.00 0.00 H new ATOM 0 HB THR A 47 -1.401 -7.352 -11.572 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.333 -9.025 -9.655 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.194 -9.468 -12.027 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.644 -8.082 -12.766 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.267 -8.800 -11.262 1.00 0.00 H new ATOM 644 N LEU A 48 -0.148 -5.039 -8.696 1.00 0.00 N ATOM 645 CA LEU A 48 -0.943 -4.122 -7.833 1.00 0.00 C ATOM 646 C LEU A 48 -0.232 -2.776 -7.721 1.00 0.00 C ATOM 647 O LEU A 48 0.945 -2.702 -7.428 1.00 0.00 O ATOM 648 CB LEU A 48 -1.092 -4.742 -6.442 1.00 0.00 C ATOM 649 CG LEU A 48 -1.958 -3.838 -5.566 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.416 -3.934 -6.020 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.848 -4.288 -4.109 1.00 0.00 C ATOM 0 H LEU A 48 0.724 -5.373 -8.285 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.929 -3.970 -8.273 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.544 -5.731 -6.520 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.111 -4.876 -5.986 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.617 -2.807 -5.656 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.035 -3.289 -5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.495 -3.616 -7.060 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.758 -4.965 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.465 -3.644 -3.482 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.191 -5.319 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.809 -4.222 -3.785 1.00 0.00 H new ATOM 663 N THR A 49 -0.941 -1.706 -7.954 1.00 0.00 N ATOM 664 CA THR A 49 -0.317 -0.360 -7.860 1.00 0.00 C ATOM 665 C THR A 49 -1.197 0.546 -7.004 1.00 0.00 C ATOM 666 O THR A 49 -1.890 0.097 -6.112 1.00 0.00 O ATOM 667 CB THR A 49 -0.161 0.240 -9.264 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.313 1.002 -9.587 1.00 0.00 O ATOM 669 CG2 THR A 49 0.014 -0.883 -10.290 1.00 0.00 C ATOM 0 H THR A 49 -1.929 -1.708 -8.206 1.00 0.00 H new ATOM 0 HA THR A 49 0.668 -0.447 -7.401 1.00 0.00 H new ATOM 0 HB THR A 49 0.717 0.885 -9.283 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.211 1.386 -10.483 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.124 -0.453 -11.285 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.903 -1.464 -10.045 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.861 -1.533 -10.271 1.00 0.00 H new ATOM 677 N LEU A 50 -1.164 1.818 -7.262 1.00 0.00 N ATOM 678 CA LEU A 50 -1.985 2.772 -6.466 1.00 0.00 C ATOM 679 C LEU A 50 -2.932 3.529 -7.397 1.00 0.00 C ATOM 680 O LEU A 50 -2.704 3.633 -8.586 1.00 0.00 O ATOM 681 CB LEU A 50 -1.062 3.767 -5.756 1.00 0.00 C ATOM 682 CG LEU A 50 -1.864 4.580 -4.739 1.00 0.00 C ATOM 683 CD1 LEU A 50 -2.243 3.690 -3.554 1.00 0.00 C ATOM 684 CD2 LEU A 50 -1.016 5.751 -4.239 1.00 0.00 C ATOM 0 H LEU A 50 -0.599 2.245 -7.996 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.567 2.223 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.254 3.234 -5.254 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.600 4.433 -6.485 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.769 4.959 -5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.814 4.271 -2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.847 2.854 -3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.338 3.310 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.587 6.331 -3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.111 5.369 -3.766 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.744 6.389 -5.080 1.00 0.00 H new ATOM 696 N SER A 51 -3.993 4.063 -6.861 1.00 0.00 N ATOM 697 CA SER A 51 -4.958 4.819 -7.704 1.00 0.00 C ATOM 698 C SER A 51 -5.087 6.240 -7.158 1.00 0.00 C ATOM 699 O SER A 51 -5.292 7.184 -7.896 1.00 0.00 O ATOM 700 CB SER A 51 -6.323 4.127 -7.666 1.00 0.00 C ATOM 701 OG SER A 51 -6.815 3.993 -8.994 1.00 0.00 O ATOM 0 H SER A 51 -4.234 4.008 -5.871 1.00 0.00 H new ATOM 0 HA SER A 51 -4.603 4.852 -8.734 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.235 3.147 -7.197 1.00 0.00 H new ATOM 0 HB3 SER A 51 -7.022 4.707 -7.063 1.00 0.00 H new ATOM 0 HG SER A 51 -7.688 3.549 -8.976 1.00 0.00 H new ATOM 707 N HIS A 52 -4.960 6.402 -5.871 1.00 0.00 N ATOM 708 CA HIS A 52 -5.067 7.762 -5.281 1.00 0.00 C ATOM 709 C HIS A 52 -4.805 7.671 -3.770 1.00 0.00 C ATOM 710 O HIS A 52 -5.632 7.216 -3.005 1.00 0.00 O ATOM 711 CB HIS A 52 -6.465 8.347 -5.598 1.00 0.00 C ATOM 712 CG HIS A 52 -7.255 8.620 -4.341 1.00 0.00 C ATOM 713 ND1 HIS A 52 -8.368 7.871 -3.991 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.097 9.549 -3.343 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.834 8.359 -2.826 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.097 9.384 -2.387 1.00 0.00 N ATOM 0 H HIS A 52 -4.787 5.651 -5.203 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.324 8.433 -5.711 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.353 9.271 -6.165 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.016 7.650 -6.230 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -8.762 7.093 -4.520 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.316 10.294 -3.305 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.698 7.970 -2.309 1.00 0.00 H new ATOM 724 N PHE A 53 -3.647 8.090 -3.341 1.00 0.00 N ATOM 725 CA PHE A 53 -3.317 8.030 -1.895 1.00 0.00 C ATOM 726 C PHE A 53 -4.526 8.494 -1.078 1.00 0.00 C ATOM 727 O PHE A 53 -4.739 9.674 -0.885 1.00 0.00 O ATOM 728 CB PHE A 53 -2.130 8.951 -1.614 1.00 0.00 C ATOM 729 CG PHE A 53 -0.939 8.515 -2.433 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.062 7.546 -1.932 1.00 0.00 C ATOM 731 CD2 PHE A 53 -0.707 9.087 -3.690 1.00 0.00 C ATOM 732 CE1 PHE A 53 1.045 7.145 -2.690 1.00 0.00 C ATOM 733 CE2 PHE A 53 0.401 8.688 -4.446 1.00 0.00 C ATOM 734 CZ PHE A 53 1.277 7.716 -3.945 1.00 0.00 C ATOM 0 H PHE A 53 -2.912 8.473 -3.936 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.063 7.007 -1.617 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.392 9.981 -1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.882 8.926 -0.553 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.239 7.108 -0.961 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.383 9.836 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 53 1.720 6.395 -2.305 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.581 9.129 -5.415 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.132 7.408 -4.529 1.00 0.00 H new ATOM 744 N GLY A 54 -5.320 7.575 -0.603 1.00 0.00 N ATOM 745 CA GLY A 54 -6.516 7.963 0.196 1.00 0.00 C ATOM 746 C GLY A 54 -7.568 6.858 0.097 1.00 0.00 C ATOM 747 O GLY A 54 -7.475 5.974 -0.730 1.00 0.00 O ATOM 0 H GLY A 54 -5.192 6.571 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.236 8.123 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.924 8.904 -0.172 1.00 0.00 H new ATOM 751 N LYS A 55 -8.568 6.898 0.931 1.00 0.00 N ATOM 752 CA LYS A 55 -9.622 5.847 0.878 1.00 0.00 C ATOM 753 C LYS A 55 -10.641 6.213 -0.203 1.00 0.00 C ATOM 754 O LYS A 55 -11.129 7.325 -0.256 1.00 0.00 O ATOM 755 CB LYS A 55 -10.316 5.759 2.238 1.00 0.00 C ATOM 756 CG LYS A 55 -11.480 4.770 2.157 1.00 0.00 C ATOM 757 CD LYS A 55 -12.582 5.203 3.124 1.00 0.00 C ATOM 758 CE LYS A 55 -12.021 5.256 4.545 1.00 0.00 C ATOM 759 NZ LYS A 55 -12.321 6.585 5.149 1.00 0.00 N ATOM 0 H LYS A 55 -8.702 7.612 1.647 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.174 4.882 0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.606 5.438 3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.681 6.742 2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.869 4.731 1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.137 3.766 2.406 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.968 6.181 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -13.417 4.504 3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.459 4.462 5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -10.944 5.087 4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -11.939 6.621 6.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.883 7.334 4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.351 6.729 5.178 1.00 0.00 H new ATOM 773 N CYS A 56 -10.963 5.291 -1.070 1.00 0.00 N ATOM 774 CA CYS A 56 -11.945 5.597 -2.150 1.00 0.00 C ATOM 775 C CYS A 56 -13.368 5.535 -1.588 1.00 0.00 C ATOM 776 O CYS A 56 -13.652 4.605 -0.853 1.00 0.00 O ATOM 777 CB CYS A 56 -11.801 4.576 -3.280 1.00 0.00 C ATOM 778 SG CYS A 56 -10.435 5.062 -4.363 1.00 0.00 S ATOM 779 OXT CYS A 56 -14.148 6.418 -1.904 1.00 0.00 O ATOM 0 H CYS A 56 -10.590 4.342 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.751 6.598 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.616 3.584 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.728 4.516 -3.851 1.00 0.00 H new