USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 383 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 5 TYR OH : rot 59:sc= 0.135 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -179:sc= -0.298 (180deg=-0.303) USER MOD Single : A 8 GLN : amide:sc= 0.701 K(o=0.7,f=-0.08) USER MOD Single : A 9 ASN : amide:sc= 1.09 K(o=1.1,f=-0.0056) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.86 K(o=1.9,f=-7.9!) USER MOD Single : A 14 TYR OH : rot -37:sc= 1.13 USER MOD Single : A 15 HIS : no HE2:sc= 0.261 K(o=0.26,f=-2.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0.0556 USER MOD Single : A 23 ASN : amide:sc= 0.699 K(o=0.7,f=-6!) USER MOD Single : A 27 THR OG1 : rot -76:sc= 1.09 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.09) USER MOD Single : A 29 ASN : amide:sc= -1.39 K(o=-1.4,f=-5.5!) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0.147 (180deg=-0.193) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -140:sc= 0.796 USER MOD Single : A 42 HIS : no HE2:sc= -0.0133 K(o=-0.013,f=-7.2!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -153:sc= 1.43 (180deg=0.648) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.245 0.963 6.002 1.00 0.00 N ATOM 2 CA VAL A 1 -12.613 -0.151 5.316 1.00 0.00 C ATOM 3 C VAL A 1 -12.720 0.062 3.804 1.00 0.00 C ATOM 4 O VAL A 1 -13.811 0.294 3.287 1.00 0.00 O ATOM 5 CB VAL A 1 -13.206 -1.496 5.779 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.798 -1.780 7.230 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.735 -1.574 5.661 1.00 0.00 C ATOM 0 H1 VAL A 1 -13.160 0.831 7.030 1.00 0.00 H new ATOM 0 H2 VAL A 1 -12.778 1.850 5.727 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.251 1.006 5.741 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.554 -0.190 5.572 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.798 -2.250 5.106 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.222 -2.733 7.547 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.711 -1.825 7.300 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.170 -0.984 7.875 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -15.077 -2.550 6.005 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.187 -0.794 6.273 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.027 -1.434 4.620 1.00 0.00 H new ATOM 17 N ARG A 2 -11.589 0.019 3.097 1.00 0.00 N ATOM 18 CA ARG A 2 -11.536 0.118 1.646 1.00 0.00 C ATOM 19 C ARG A 2 -10.281 -0.585 1.137 1.00 0.00 C ATOM 20 O ARG A 2 -9.456 -1.043 1.925 1.00 0.00 O ATOM 21 CB ARG A 2 -11.550 1.592 1.210 1.00 0.00 C ATOM 22 CG ARG A 2 -10.458 2.417 1.904 1.00 0.00 C ATOM 23 CD ARG A 2 -10.229 3.737 1.157 1.00 0.00 C ATOM 24 NE ARG A 2 -9.866 4.847 2.050 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.700 5.086 2.662 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.729 4.176 2.730 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.538 6.254 3.272 1.00 0.00 N ATOM 0 H ARG A 2 -10.671 -0.088 3.529 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.413 -0.367 1.217 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.414 1.650 0.130 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.525 2.025 1.433 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.747 2.621 2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.530 1.846 1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.439 3.598 0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.134 4.000 0.609 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.604 5.528 2.227 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.860 3.258 2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.855 4.398 3.206 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.292 6.941 3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.660 6.464 3.747 1.00 0.00 H new ATOM 38 N ASP A 3 -10.112 -0.604 -0.183 1.00 0.00 N ATOM 39 CA ASP A 3 -8.841 -0.944 -0.797 1.00 0.00 C ATOM 40 C ASP A 3 -8.014 0.332 -0.853 1.00 0.00 C ATOM 41 O ASP A 3 -8.569 1.431 -0.891 1.00 0.00 O ATOM 42 CB ASP A 3 -9.022 -1.503 -2.215 1.00 0.00 C ATOM 43 CG ASP A 3 -9.604 -2.904 -2.276 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.066 -3.407 -1.232 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.473 -3.500 -3.370 1.00 0.00 O ATOM 0 H ASP A 3 -10.852 -0.384 -0.850 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.349 -1.719 -0.209 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.671 -0.830 -2.776 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.054 -1.504 -2.716 1.00 0.00 H new ATOM 49 N ALA A 4 -6.689 0.200 -0.869 1.00 0.00 N ATOM 50 CA ALA A 4 -5.807 1.349 -0.943 1.00 0.00 C ATOM 51 C ALA A 4 -4.408 0.905 -1.328 1.00 0.00 C ATOM 52 O ALA A 4 -3.924 -0.098 -0.814 1.00 0.00 O ATOM 53 CB ALA A 4 -5.739 2.013 0.430 1.00 0.00 C ATOM 0 H ALA A 4 -6.207 -0.698 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.191 2.045 -1.689 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.078 2.878 0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.737 2.335 0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.354 1.301 1.160 1.00 0.00 H new ATOM 59 N TYR A 5 -3.722 1.688 -2.158 1.00 0.00 N ATOM 60 CA TYR A 5 -2.273 1.639 -2.176 1.00 0.00 C ATOM 61 C TYR A 5 -1.819 2.269 -0.860 1.00 0.00 C ATOM 62 O TYR A 5 -1.961 3.480 -0.698 1.00 0.00 O ATOM 63 CB TYR A 5 -1.744 2.438 -3.369 1.00 0.00 C ATOM 64 CG TYR A 5 -2.204 1.934 -4.719 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.767 0.684 -5.190 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.065 2.721 -5.507 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.190 0.224 -6.448 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.503 2.250 -6.754 1.00 0.00 C ATOM 69 CZ TYR A 5 -3.074 0.997 -7.218 1.00 0.00 C ATOM 70 OH TYR A 5 -3.545 0.511 -8.399 1.00 0.00 O ATOM 0 H TYR A 5 -4.141 2.349 -2.812 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.898 0.620 -2.275 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.054 3.477 -3.259 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.654 2.426 -3.343 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -1.107 0.078 -4.586 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.389 3.688 -5.151 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.835 -0.725 -6.823 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.169 2.851 -7.356 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.018 -0.332 -8.240 1.00 0.00 H new ATOM 79 N ILE A 6 -1.361 1.478 0.109 1.00 0.00 N ATOM 80 CA ILE A 6 -1.036 2.024 1.416 1.00 0.00 C ATOM 81 C ILE A 6 0.277 2.810 1.348 1.00 0.00 C ATOM 82 O ILE A 6 1.203 2.425 0.633 1.00 0.00 O ATOM 83 CB ILE A 6 -1.037 0.904 2.463 1.00 0.00 C ATOM 84 CG1 ILE A 6 -1.024 1.523 3.869 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.093 -0.110 2.238 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.974 0.435 4.929 1.00 0.00 C ATOM 0 H ILE A 6 -1.210 0.474 0.013 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.798 2.738 1.730 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.953 0.323 2.358 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.162 2.182 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.914 2.137 4.011 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.047 -0.882 3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.020 -0.569 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.055 0.399 2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.965 0.891 5.919 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.850 -0.207 4.833 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.071 -0.161 4.796 1.00 0.00 H new ATOM 97 N ALA A 7 0.347 3.921 2.089 1.00 0.00 N ATOM 98 CA ALA A 7 1.512 4.800 2.146 1.00 0.00 C ATOM 99 C ALA A 7 2.062 4.879 3.573 1.00 0.00 C ATOM 100 O ALA A 7 1.386 4.471 4.518 1.00 0.00 O ATOM 101 CB ALA A 7 1.118 6.186 1.634 1.00 0.00 C ATOM 0 H ALA A 7 -0.423 4.238 2.677 1.00 0.00 H new ATOM 0 HA ALA A 7 2.302 4.396 1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.983 6.848 1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.768 6.108 0.605 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.322 6.592 2.258 1.00 0.00 H new ATOM 107 N GLN A 8 3.290 5.393 3.726 1.00 0.00 N ATOM 108 CA GLN A 8 3.934 5.567 5.028 1.00 0.00 C ATOM 109 C GLN A 8 3.785 6.999 5.561 1.00 0.00 C ATOM 110 O GLN A 8 3.067 7.234 6.529 1.00 0.00 O ATOM 111 CB GLN A 8 5.382 5.046 4.973 1.00 0.00 C ATOM 112 CG GLN A 8 6.345 5.815 4.059 1.00 0.00 C ATOM 113 CD GLN A 8 7.389 4.898 3.441 1.00 0.00 C ATOM 114 OE1 GLN A 8 8.514 4.787 3.913 1.00 0.00 O ATOM 115 NE2 GLN A 8 6.997 4.257 2.350 1.00 0.00 N ATOM 0 H GLN A 8 3.865 5.701 2.942 1.00 0.00 H new ATOM 0 HA GLN A 8 3.417 4.958 5.769 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.788 5.056 5.984 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.360 4.006 4.649 1.00 0.00 H new ATOM 0 HG2 GLN A 8 5.780 6.308 3.268 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.842 6.598 4.631 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.048 4.384 1.997 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.644 3.637 1.863 1.00 0.00 H new ATOM 122 N ASN A 9 4.474 7.955 4.937 1.00 0.00 N ATOM 123 CA ASN A 9 4.628 9.344 5.355 1.00 0.00 C ATOM 124 C ASN A 9 5.609 9.944 4.341 1.00 0.00 C ATOM 125 O ASN A 9 6.809 9.749 4.491 1.00 0.00 O ATOM 126 CB ASN A 9 5.169 9.458 6.799 1.00 0.00 C ATOM 127 CG ASN A 9 4.186 10.200 7.701 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.416 11.343 8.080 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.068 9.565 8.036 1.00 0.00 N ATOM 0 H ASN A 9 4.972 7.764 4.068 1.00 0.00 H new ATOM 0 HA ASN A 9 3.673 9.870 5.370 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.354 8.462 7.200 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.125 9.981 6.791 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.375 10.029 8.623 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.903 8.614 7.706 1.00 0.00 H new ATOM 135 N TYR A 10 5.161 10.574 3.251 1.00 0.00 N ATOM 136 CA TYR A 10 3.786 10.847 2.856 1.00 0.00 C ATOM 137 C TYR A 10 3.597 10.453 1.399 1.00 0.00 C ATOM 138 O TYR A 10 4.348 10.905 0.543 1.00 0.00 O ATOM 139 CB TYR A 10 3.482 12.338 3.055 1.00 0.00 C ATOM 140 CG TYR A 10 2.333 12.565 4.013 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.008 12.434 3.557 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.588 12.683 5.392 1.00 0.00 C ATOM 143 CE1 TYR A 10 -0.055 12.424 4.475 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.524 12.672 6.310 1.00 0.00 C ATOM 145 CZ TYR A 10 0.202 12.541 5.851 1.00 0.00 C ATOM 146 OH TYR A 10 -0.834 12.500 6.734 1.00 0.00 O ATOM 0 H TYR A 10 5.818 10.938 2.561 1.00 0.00 H new ATOM 0 HA TYR A 10 3.099 10.267 3.472 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.372 12.841 3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.244 12.790 2.092 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.808 12.341 2.500 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.604 12.782 5.746 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.071 12.326 4.123 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.722 12.764 7.368 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.490 12.593 7.647 1.00 0.00 H new ATOM 155 N ASN A 11 2.592 9.623 1.114 1.00 0.00 N ATOM 156 CA ASN A 11 2.264 9.184 -0.240 1.00 0.00 C ATOM 157 C ASN A 11 3.379 8.325 -0.851 1.00 0.00 C ATOM 158 O ASN A 11 3.464 8.189 -2.071 1.00 0.00 O ATOM 159 CB ASN A 11 1.940 10.397 -1.135 1.00 0.00 C ATOM 160 CG ASN A 11 0.703 10.168 -1.997 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.350 9.796 -1.497 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.803 10.391 -3.301 1.00 0.00 N ATOM 0 H ASN A 11 1.976 9.233 1.827 1.00 0.00 H new ATOM 0 HA ASN A 11 1.377 8.553 -0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.786 11.276 -0.509 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.794 10.609 -1.778 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.007 10.253 -3.906 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.690 10.701 -3.699 1.00 0.00 H new ATOM 168 N CYS A 12 4.238 7.734 -0.018 1.00 0.00 N ATOM 169 CA CYS A 12 5.371 6.927 -0.448 1.00 0.00 C ATOM 170 C CYS A 12 5.085 5.487 -0.023 1.00 0.00 C ATOM 171 O CYS A 12 4.683 5.258 1.123 1.00 0.00 O ATOM 172 CB CYS A 12 6.661 7.436 0.206 1.00 0.00 C ATOM 173 SG CYS A 12 7.025 9.214 0.112 1.00 0.00 S ATOM 0 H CYS A 12 4.159 7.808 0.996 1.00 0.00 H new ATOM 0 HA CYS A 12 5.505 6.987 -1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.633 7.157 1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.497 6.900 -0.244 1.00 0.00 H new ATOM 177 N VAL A 13 5.268 4.530 -0.936 1.00 0.00 N ATOM 178 CA VAL A 13 4.983 3.116 -0.707 1.00 0.00 C ATOM 179 C VAL A 13 6.137 2.443 0.044 1.00 0.00 C ATOM 180 O VAL A 13 7.275 2.909 0.003 1.00 0.00 O ATOM 181 CB VAL A 13 4.661 2.392 -2.029 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.441 3.023 -2.711 1.00 0.00 C ATOM 183 CG2 VAL A 13 5.845 2.374 -3.006 1.00 0.00 C ATOM 0 H VAL A 13 5.625 4.722 -1.872 1.00 0.00 H new ATOM 0 HA VAL A 13 4.096 3.045 -0.078 1.00 0.00 H new ATOM 0 HB VAL A 13 4.441 1.358 -1.763 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.232 2.496 -3.642 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.577 2.950 -2.051 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.646 4.072 -2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.557 1.851 -3.918 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.131 3.397 -3.250 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.689 1.861 -2.545 1.00 0.00 H new ATOM 193 N TYR A 14 5.829 1.365 0.766 1.00 0.00 N ATOM 194 CA TYR A 14 6.797 0.646 1.583 1.00 0.00 C ATOM 195 C TYR A 14 7.651 -0.280 0.707 1.00 0.00 C ATOM 196 O TYR A 14 7.325 -0.530 -0.455 1.00 0.00 O ATOM 197 CB TYR A 14 6.063 -0.123 2.686 1.00 0.00 C ATOM 198 CG TYR A 14 5.178 0.722 3.583 1.00 0.00 C ATOM 199 CD1 TYR A 14 3.857 1.003 3.195 1.00 0.00 C ATOM 200 CD2 TYR A 14 5.622 1.104 4.864 1.00 0.00 C ATOM 201 CE1 TYR A 14 2.995 1.677 4.071 1.00 0.00 C ATOM 202 CE2 TYR A 14 4.724 1.686 5.775 1.00 0.00 C ATOM 203 CZ TYR A 14 3.416 1.996 5.370 1.00 0.00 C ATOM 204 OH TYR A 14 2.569 2.648 6.216 1.00 0.00 O ATOM 0 H TYR A 14 4.891 0.966 0.798 1.00 0.00 H new ATOM 0 HA TYR A 14 7.476 1.353 2.059 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.450 -0.896 2.222 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.802 -0.631 3.306 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.505 0.699 2.220 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.653 0.950 5.146 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.003 1.952 3.744 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.040 1.895 6.786 1.00 0.00 H new ATOM 0 HH TYR A 14 2.042 3.302 5.711 1.00 0.00 H new ATOM 213 N HIS A 15 8.754 -0.796 1.257 1.00 0.00 N ATOM 214 CA HIS A 15 9.760 -1.520 0.491 1.00 0.00 C ATOM 215 C HIS A 15 9.307 -2.963 0.230 1.00 0.00 C ATOM 216 O HIS A 15 9.853 -3.914 0.796 1.00 0.00 O ATOM 217 CB HIS A 15 11.110 -1.428 1.218 1.00 0.00 C ATOM 218 CG HIS A 15 12.261 -2.004 0.430 1.00 0.00 C ATOM 219 ND1 HIS A 15 12.432 -3.332 0.124 1.00 0.00 N ATOM 220 CD2 HIS A 15 13.306 -1.313 -0.125 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.556 -3.442 -0.603 1.00 0.00 C ATOM 222 NE2 HIS A 15 14.124 -2.239 -0.781 1.00 0.00 N ATOM 0 H HIS A 15 8.971 -0.720 2.251 1.00 0.00 H new ATOM 0 HA HIS A 15 9.887 -1.066 -0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.322 -0.383 1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.036 -1.951 2.172 1.00 0.00 H new ATOM 0 HD1 HIS A 15 11.816 -4.097 0.399 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.469 -0.247 -0.067 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.949 -4.370 -0.991 1.00 0.00 H new ATOM 229 N CYS A 16 8.317 -3.136 -0.649 1.00 0.00 N ATOM 230 CA CYS A 16 7.808 -4.456 -1.008 1.00 0.00 C ATOM 231 C CYS A 16 8.825 -5.270 -1.806 1.00 0.00 C ATOM 232 O CYS A 16 8.746 -5.377 -3.027 1.00 0.00 O ATOM 233 CB CYS A 16 6.463 -4.374 -1.727 1.00 0.00 C ATOM 234 SG CYS A 16 5.750 -6.021 -1.936 1.00 0.00 S ATOM 0 H CYS A 16 7.849 -2.367 -1.129 1.00 0.00 H new ATOM 0 HA CYS A 16 7.640 -4.989 -0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.778 -3.745 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.594 -3.902 -2.701 1.00 0.00 H new ATOM 238 N ALA A 17 9.783 -5.866 -1.094 1.00 0.00 N ATOM 239 CA ALA A 17 10.729 -6.818 -1.657 1.00 0.00 C ATOM 240 C ALA A 17 9.995 -8.070 -2.143 1.00 0.00 C ATOM 241 O ALA A 17 10.291 -8.598 -3.216 1.00 0.00 O ATOM 242 CB ALA A 17 11.776 -7.180 -0.600 1.00 0.00 C ATOM 0 H ALA A 17 9.921 -5.696 -0.098 1.00 0.00 H new ATOM 0 HA ALA A 17 11.231 -6.367 -2.513 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.485 -7.893 -1.020 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.307 -6.280 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.282 -7.625 0.264 1.00 0.00 H new ATOM 248 N ARG A 18 9.040 -8.552 -1.342 1.00 0.00 N ATOM 249 CA ARG A 18 8.229 -9.732 -1.608 1.00 0.00 C ATOM 250 C ARG A 18 6.781 -9.336 -1.371 1.00 0.00 C ATOM 251 O ARG A 18 6.523 -8.666 -0.380 1.00 0.00 O ATOM 252 CB ARG A 18 8.574 -10.851 -0.613 1.00 0.00 C ATOM 253 CG ARG A 18 10.057 -11.232 -0.554 1.00 0.00 C ATOM 254 CD ARG A 18 10.604 -11.777 -1.879 1.00 0.00 C ATOM 255 NE ARG A 18 9.885 -12.986 -2.310 1.00 0.00 N ATOM 256 CZ ARG A 18 10.000 -13.558 -3.520 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.823 -13.027 -4.432 1.00 0.00 N ATOM 258 NH2 ARG A 18 9.293 -14.656 -3.813 1.00 0.00 N ATOM 0 H ARG A 18 8.805 -8.108 -0.454 1.00 0.00 H new ATOM 0 HA ARG A 18 8.406 -10.085 -2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.254 -10.543 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.997 -11.738 -0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.637 -10.356 -0.264 1.00 0.00 H new ATOM 0 HG3 ARG A 18 10.200 -11.981 0.224 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.521 -11.010 -2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 18 11.664 -12.004 -1.769 1.00 0.00 H new ATOM 0 HE ARG A 18 9.252 -13.423 -1.640 1.00 0.00 H new ATOM 0 HH11 ARG A 18 11.361 -12.190 -4.208 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.912 -13.459 -5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.666 -15.060 -3.117 1.00 0.00 H new ATOM 0 HH22 ARG A 18 9.381 -15.089 -4.732 1.00 0.00 H new ATOM 269 N ASP A 19 5.846 -9.794 -2.204 1.00 0.00 N ATOM 270 CA ASP A 19 4.408 -9.605 -2.014 1.00 0.00 C ATOM 271 C ASP A 19 3.997 -9.760 -0.539 1.00 0.00 C ATOM 272 O ASP A 19 3.362 -8.887 0.056 1.00 0.00 O ATOM 273 CB ASP A 19 3.686 -10.612 -2.910 1.00 0.00 C ATOM 274 CG ASP A 19 2.191 -10.362 -2.887 1.00 0.00 C ATOM 275 OD1 ASP A 19 1.540 -10.891 -1.965 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.735 -9.622 -3.784 1.00 0.00 O ATOM 0 H ASP A 19 6.073 -10.319 -3.049 1.00 0.00 H new ATOM 0 HA ASP A 19 4.129 -8.589 -2.291 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.059 -10.533 -3.931 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.897 -11.626 -2.572 1.00 0.00 H new ATOM 280 N ALA A 20 4.458 -10.857 0.069 1.00 0.00 N ATOM 281 CA ALA A 20 4.269 -11.174 1.478 1.00 0.00 C ATOM 282 C ALA A 20 4.550 -9.990 2.411 1.00 0.00 C ATOM 283 O ALA A 20 3.770 -9.760 3.329 1.00 0.00 O ATOM 284 CB ALA A 20 5.140 -12.375 1.850 1.00 0.00 C ATOM 0 H ALA A 20 4.991 -11.570 -0.428 1.00 0.00 H new ATOM 0 HA ALA A 20 3.216 -11.418 1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.000 -12.614 2.904 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.854 -13.234 1.243 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.188 -12.135 1.669 1.00 0.00 H new ATOM 290 N TYR A 21 5.633 -9.233 2.184 1.00 0.00 N ATOM 291 CA TYR A 21 5.958 -8.037 2.964 1.00 0.00 C ATOM 292 C TYR A 21 4.745 -7.113 3.073 1.00 0.00 C ATOM 293 O TYR A 21 4.443 -6.582 4.138 1.00 0.00 O ATOM 294 CB TYR A 21 7.124 -7.299 2.296 1.00 0.00 C ATOM 295 CG TYR A 21 7.494 -5.969 2.915 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.842 -4.804 2.472 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.575 -5.867 3.809 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.327 -3.545 2.843 1.00 0.00 C ATOM 299 CE2 TYR A 21 9.041 -4.600 4.204 1.00 0.00 C ATOM 300 CZ TYR A 21 8.441 -3.437 3.688 1.00 0.00 C ATOM 301 OH TYR A 21 8.953 -2.202 3.968 1.00 0.00 O ATOM 0 H TYR A 21 6.310 -9.437 1.449 1.00 0.00 H new ATOM 0 HA TYR A 21 6.244 -8.339 3.971 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.001 -7.946 2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.874 -7.135 1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.966 -4.881 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 21 9.047 -6.760 4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.841 -2.653 2.477 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.860 -4.520 4.904 1.00 0.00 H new ATOM 0 HH TYR A 21 9.722 -2.295 4.568 1.00 0.00 H new ATOM 310 N CYS A 22 4.061 -6.891 1.953 1.00 0.00 N ATOM 311 CA CYS A 22 2.937 -5.972 1.901 1.00 0.00 C ATOM 312 C CYS A 22 1.713 -6.577 2.564 1.00 0.00 C ATOM 313 O CYS A 22 1.056 -5.896 3.344 1.00 0.00 O ATOM 314 CB CYS A 22 2.639 -5.633 0.450 1.00 0.00 C ATOM 315 SG CYS A 22 1.094 -4.768 0.136 1.00 0.00 S ATOM 0 H CYS A 22 4.272 -7.342 1.063 1.00 0.00 H new ATOM 0 HA CYS A 22 3.195 -5.063 2.444 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.457 -5.023 0.066 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.635 -6.559 -0.124 1.00 0.00 H new ATOM 319 N ASN A 23 1.410 -7.850 2.294 1.00 0.00 N ATOM 320 CA ASN A 23 0.309 -8.515 2.987 1.00 0.00 C ATOM 321 C ASN A 23 0.516 -8.472 4.504 1.00 0.00 C ATOM 322 O ASN A 23 -0.414 -8.185 5.257 1.00 0.00 O ATOM 323 CB ASN A 23 0.152 -9.954 2.501 1.00 0.00 C ATOM 324 CG ASN A 23 -1.033 -10.615 3.190 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.174 -10.418 2.785 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.788 -11.378 4.252 1.00 0.00 N ATOM 0 H ASN A 23 1.902 -8.429 1.614 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.611 -7.978 2.755 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.007 -9.967 1.421 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.062 -10.517 2.708 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.560 -11.818 4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.172 -11.523 4.565 1.00 0.00 H new ATOM 332 N GLU A 24 1.742 -8.742 4.953 1.00 0.00 N ATOM 333 CA GLU A 24 2.146 -8.654 6.341 1.00 0.00 C ATOM 334 C GLU A 24 1.868 -7.249 6.878 1.00 0.00 C ATOM 335 O GLU A 24 1.112 -7.098 7.830 1.00 0.00 O ATOM 336 CB GLU A 24 3.627 -9.047 6.431 1.00 0.00 C ATOM 337 CG GLU A 24 4.170 -8.909 7.850 1.00 0.00 C ATOM 338 CD GLU A 24 5.600 -9.425 7.943 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.781 -10.633 7.684 1.00 0.00 O ATOM 340 OE2 GLU A 24 6.483 -8.597 8.255 1.00 0.00 O ATOM 0 H GLU A 24 2.498 -9.036 4.335 1.00 0.00 H new ATOM 0 HA GLU A 24 1.572 -9.339 6.965 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.750 -10.076 6.094 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.210 -8.419 5.757 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.137 -7.863 8.155 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.535 -9.463 8.541 1.00 0.00 H new ATOM 345 N LEU A 25 2.450 -6.214 6.267 1.00 0.00 N ATOM 346 CA LEU A 25 2.305 -4.834 6.725 1.00 0.00 C ATOM 347 C LEU A 25 0.821 -4.466 6.854 1.00 0.00 C ATOM 348 O LEU A 25 0.342 -4.047 7.908 1.00 0.00 O ATOM 349 CB LEU A 25 3.070 -3.911 5.759 1.00 0.00 C ATOM 350 CG LEU A 25 3.434 -2.553 6.379 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.742 -2.049 5.763 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.339 -1.511 6.134 1.00 0.00 C ATOM 0 H LEU A 25 3.036 -6.312 5.438 1.00 0.00 H new ATOM 0 HA LEU A 25 2.735 -4.712 7.719 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.983 -4.411 5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.464 -3.746 4.868 1.00 0.00 H new ATOM 0 HG LEU A 25 3.543 -2.693 7.454 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.003 -1.086 6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.538 -2.766 5.963 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.617 -1.936 4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.631 -0.563 6.587 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.201 -1.374 5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.405 -1.853 6.579 1.00 0.00 H new ATOM 363 N CYS A 26 0.090 -4.681 5.765 1.00 0.00 N ATOM 364 CA CYS A 26 -1.344 -4.494 5.625 1.00 0.00 C ATOM 365 C CYS A 26 -2.125 -5.131 6.781 1.00 0.00 C ATOM 366 O CYS A 26 -2.915 -4.470 7.458 1.00 0.00 O ATOM 367 CB CYS A 26 -1.738 -5.081 4.274 1.00 0.00 C ATOM 368 SG CYS A 26 -3.490 -5.106 3.937 1.00 0.00 S ATOM 0 H CYS A 26 0.516 -5.013 4.900 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.594 -3.434 5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.242 -4.510 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.358 -6.101 4.215 1.00 0.00 H new ATOM 372 N THR A 27 -1.882 -6.416 7.053 1.00 0.00 N ATOM 373 CA THR A 27 -2.523 -7.105 8.167 1.00 0.00 C ATOM 374 C THR A 27 -2.062 -6.544 9.517 1.00 0.00 C ATOM 375 O THR A 27 -2.858 -6.465 10.450 1.00 0.00 O ATOM 376 CB THR A 27 -2.344 -8.627 8.062 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.002 -8.998 7.851 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.195 -9.178 6.918 1.00 0.00 C ATOM 0 H THR A 27 -1.243 -6.999 6.512 1.00 0.00 H new ATOM 0 HA THR A 27 -3.595 -6.914 8.106 1.00 0.00 H new ATOM 0 HB THR A 27 -2.665 -9.048 9.015 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.758 -8.827 6.917 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.061 -10.258 6.852 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.245 -8.954 7.105 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.887 -8.716 5.980 1.00 0.00 H new ATOM 386 N LYS A 28 -0.812 -6.084 9.629 1.00 0.00 N ATOM 387 CA LYS A 28 -0.313 -5.412 10.824 1.00 0.00 C ATOM 388 C LYS A 28 -1.180 -4.190 11.121 1.00 0.00 C ATOM 389 O LYS A 28 -1.461 -3.889 12.282 1.00 0.00 O ATOM 390 CB LYS A 28 1.161 -4.996 10.660 1.00 0.00 C ATOM 391 CG LYS A 28 2.042 -5.250 11.895 1.00 0.00 C ATOM 392 CD LYS A 28 1.647 -4.407 13.122 1.00 0.00 C ATOM 393 CE LYS A 28 0.769 -5.171 14.133 1.00 0.00 C ATOM 394 NZ LYS A 28 -0.336 -4.340 14.655 1.00 0.00 N ATOM 0 H LYS A 28 -0.117 -6.170 8.887 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.367 -6.109 11.660 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.584 -5.534 9.812 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.200 -3.935 10.415 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.987 -6.306 12.158 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.080 -5.039 11.639 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.552 -4.064 13.624 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.112 -3.519 12.786 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.358 -6.060 13.655 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.387 -5.513 14.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.003 -4.940 15.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.048 -3.611 15.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.831 -3.884 13.863 1.00 0.00 H new ATOM 404 N ASN A 29 -1.606 -3.489 10.067 1.00 0.00 N ATOM 405 CA ASN A 29 -2.488 -2.329 10.176 1.00 0.00 C ATOM 406 C ASN A 29 -3.914 -2.724 10.577 1.00 0.00 C ATOM 407 O ASN A 29 -4.755 -1.847 10.761 1.00 0.00 O ATOM 408 CB ASN A 29 -2.532 -1.532 8.863 1.00 0.00 C ATOM 409 CG ASN A 29 -1.183 -1.367 8.172 1.00 0.00 C ATOM 410 OD1 ASN A 29 -1.100 -1.491 6.959 1.00 0.00 O ATOM 411 ND2 ASN A 29 -0.110 -1.106 8.911 1.00 0.00 N ATOM 0 H ASN A 29 -1.345 -3.714 9.107 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.069 -1.701 10.963 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.218 -2.027 8.176 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.943 -0.544 9.067 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.803 -1.006 8.467 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -0.199 -1.006 9.922 1.00 0.00 H new ATOM 417 N GLY A 30 -4.205 -4.024 10.696 1.00 0.00 N ATOM 418 CA GLY A 30 -5.519 -4.536 11.042 1.00 0.00 C ATOM 419 C GLY A 30 -6.422 -4.662 9.818 1.00 0.00 C ATOM 420 O GLY A 30 -7.637 -4.765 9.976 1.00 0.00 O ATOM 0 H GLY A 30 -3.513 -4.759 10.550 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.415 -5.511 11.518 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.986 -3.874 11.771 1.00 0.00 H new ATOM 424 N ALA A 31 -5.855 -4.660 8.605 1.00 0.00 N ATOM 425 CA ALA A 31 -6.638 -4.863 7.395 1.00 0.00 C ATOM 426 C ALA A 31 -6.820 -6.360 7.114 1.00 0.00 C ATOM 427 O ALA A 31 -6.371 -7.211 7.880 1.00 0.00 O ATOM 428 CB ALA A 31 -5.959 -4.160 6.221 1.00 0.00 C ATOM 0 H ALA A 31 -4.858 -4.520 8.443 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.629 -4.431 7.533 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.547 -4.313 5.316 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.885 -3.093 6.429 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.960 -4.572 6.079 1.00 0.00 H new ATOM 434 N LYS A 32 -7.459 -6.675 5.986 1.00 0.00 N ATOM 435 CA LYS A 32 -7.741 -8.042 5.564 1.00 0.00 C ATOM 436 C LYS A 32 -6.468 -8.729 5.076 1.00 0.00 C ATOM 437 O LYS A 32 -6.112 -9.804 5.555 1.00 0.00 O ATOM 438 CB LYS A 32 -8.806 -8.011 4.454 1.00 0.00 C ATOM 439 CG LYS A 32 -9.251 -9.383 3.939 1.00 0.00 C ATOM 440 CD LYS A 32 -10.304 -9.978 4.881 1.00 0.00 C ATOM 441 CE LYS A 32 -11.741 -9.876 4.334 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.197 -8.496 4.050 1.00 0.00 N ATOM 0 H LYS A 32 -7.800 -5.972 5.330 1.00 0.00 H new ATOM 0 HA LYS A 32 -8.119 -8.614 6.411 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.681 -7.479 4.827 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.417 -7.434 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.662 -9.288 2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.393 -10.051 3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.066 -11.026 5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.252 -9.466 5.842 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.809 -10.463 3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.423 -10.329 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.098 -8.528 3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.330 -7.983 4.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.484 -8.006 3.473 1.00 0.00 H new ATOM 452 N SER A 33 -5.832 -8.136 4.069 1.00 0.00 N ATOM 453 CA SER A 33 -4.764 -8.751 3.290 1.00 0.00 C ATOM 454 C SER A 33 -4.291 -7.758 2.233 1.00 0.00 C ATOM 455 O SER A 33 -4.981 -6.774 1.968 1.00 0.00 O ATOM 456 CB SER A 33 -5.254 -10.053 2.635 1.00 0.00 C ATOM 457 OG SER A 33 -6.523 -9.874 2.026 1.00 0.00 O ATOM 0 H SER A 33 -6.053 -7.188 3.765 1.00 0.00 H new ATOM 0 HA SER A 33 -3.932 -9.005 3.946 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.532 -10.381 1.888 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.316 -10.840 3.386 1.00 0.00 H new ATOM 0 HG SER A 33 -6.811 -10.716 1.616 1.00 0.00 H new ATOM 462 N GLY A 34 -3.112 -7.991 1.653 1.00 0.00 N ATOM 463 CA GLY A 34 -2.550 -7.113 0.641 1.00 0.00 C ATOM 464 C GLY A 34 -1.735 -7.922 -0.355 1.00 0.00 C ATOM 465 O GLY A 34 -1.623 -9.137 -0.208 1.00 0.00 O ATOM 0 H GLY A 34 -2.525 -8.795 1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.349 -6.583 0.124 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.920 -6.359 1.112 1.00 0.00 H new ATOM 469 N SER A 35 -1.178 -7.249 -1.360 1.00 0.00 N ATOM 470 CA SER A 35 -0.356 -7.837 -2.401 1.00 0.00 C ATOM 471 C SER A 35 0.259 -6.702 -3.218 1.00 0.00 C ATOM 472 O SER A 35 -0.189 -5.559 -3.108 1.00 0.00 O ATOM 473 CB SER A 35 -1.194 -8.788 -3.266 1.00 0.00 C ATOM 474 OG SER A 35 -2.427 -8.195 -3.639 1.00 0.00 O ATOM 0 H SER A 35 -1.295 -6.242 -1.470 1.00 0.00 H new ATOM 0 HA SER A 35 0.447 -8.435 -1.970 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.633 -9.059 -4.161 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.383 -9.711 -2.717 1.00 0.00 H new ATOM 0 HG SER A 35 -2.938 -8.823 -4.191 1.00 0.00 H new ATOM 479 N CYS A 36 1.303 -6.985 -3.998 1.00 0.00 N ATOM 480 CA CYS A 36 2.124 -5.962 -4.636 1.00 0.00 C ATOM 481 C CYS A 36 2.030 -6.030 -6.153 1.00 0.00 C ATOM 482 O CYS A 36 2.697 -6.870 -6.760 1.00 0.00 O ATOM 483 CB CYS A 36 3.583 -6.079 -4.190 1.00 0.00 C ATOM 484 SG CYS A 36 3.773 -5.674 -2.453 1.00 0.00 S ATOM 0 H CYS A 36 1.603 -7.938 -4.205 1.00 0.00 H new ATOM 0 HA CYS A 36 1.737 -4.993 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.939 -7.093 -4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.203 -5.413 -4.790 1.00 0.00 H new ATOM 488 N PRO A 37 1.266 -5.139 -6.809 1.00 0.00 N ATOM 489 CA PRO A 37 1.374 -4.980 -8.246 1.00 0.00 C ATOM 490 C PRO A 37 2.770 -4.451 -8.582 1.00 0.00 C ATOM 491 O PRO A 37 3.014 -3.244 -8.586 1.00 0.00 O ATOM 492 CB PRO A 37 0.249 -4.028 -8.655 1.00 0.00 C ATOM 493 CG PRO A 37 -0.009 -3.215 -7.391 1.00 0.00 C ATOM 494 CD PRO A 37 0.298 -4.198 -6.260 1.00 0.00 C ATOM 0 HA PRO A 37 1.263 -5.915 -8.795 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.546 -3.391 -9.488 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.641 -4.572 -8.971 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.633 -2.335 -7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.039 -2.861 -7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.704 -3.681 -5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.605 -4.712 -5.932 1.00 0.00 H new ATOM 499 N TYR A 38 3.684 -5.388 -8.845 1.00 0.00 N ATOM 500 CA TYR A 38 4.976 -5.149 -9.469 1.00 0.00 C ATOM 501 C TYR A 38 4.720 -4.766 -10.925 1.00 0.00 C ATOM 502 O TYR A 38 4.800 -3.597 -11.296 1.00 0.00 O ATOM 503 CB TYR A 38 5.853 -6.411 -9.368 1.00 0.00 C ATOM 504 CG TYR A 38 6.443 -6.769 -8.013 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.138 -6.043 -6.845 1.00 0.00 C ATOM 506 CD2 TYR A 38 7.324 -7.864 -7.935 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.679 -6.440 -5.610 1.00 0.00 C ATOM 508 CE2 TYR A 38 7.855 -8.266 -6.697 1.00 0.00 C ATOM 509 CZ TYR A 38 7.498 -7.575 -5.528 1.00 0.00 C ATOM 510 OH TYR A 38 7.879 -8.049 -4.311 1.00 0.00 O ATOM 0 H TYR A 38 3.533 -6.371 -8.618 1.00 0.00 H new ATOM 0 HA TYR A 38 5.510 -4.344 -8.965 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.257 -7.259 -9.706 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.678 -6.300 -10.072 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.489 -5.182 -6.898 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.594 -8.399 -8.833 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.463 -5.868 -4.720 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.535 -9.103 -6.645 1.00 0.00 H new ATOM 0 HH TYR A 38 8.815 -8.336 -4.350 1.00 0.00 H new ATOM 519 N LEU A 39 4.369 -5.759 -11.743 1.00 0.00 N ATOM 520 CA LEU A 39 3.996 -5.581 -13.136 1.00 0.00 C ATOM 521 C LEU A 39 2.491 -5.313 -13.195 1.00 0.00 C ATOM 522 O LEU A 39 1.732 -6.127 -13.714 1.00 0.00 O ATOM 523 CB LEU A 39 4.381 -6.837 -13.935 1.00 0.00 C ATOM 524 CG LEU A 39 5.877 -7.193 -13.861 1.00 0.00 C ATOM 525 CD1 LEU A 39 6.117 -8.500 -14.626 1.00 0.00 C ATOM 526 CD2 LEU A 39 6.761 -6.089 -14.453 1.00 0.00 C ATOM 0 H LEU A 39 4.337 -6.733 -11.441 1.00 0.00 H new ATOM 0 HA LEU A 39 4.523 -4.736 -13.579 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.799 -7.682 -13.567 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.104 -6.690 -14.979 1.00 0.00 H new ATOM 0 HG LEU A 39 6.146 -7.304 -12.811 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.174 -8.760 -14.579 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.527 -9.298 -14.176 1.00 0.00 H new ATOM 0 HD13 LEU A 39 5.821 -8.372 -15.667 1.00 0.00 H new ATOM 0 HD21 LEU A 39 7.808 -6.383 -14.380 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.500 -5.936 -15.500 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.605 -5.162 -13.901 1.00 0.00 H new ATOM 537 N GLY A 40 2.056 -4.183 -12.635 1.00 0.00 N ATOM 538 CA GLY A 40 0.649 -3.826 -12.583 1.00 0.00 C ATOM 539 C GLY A 40 0.493 -2.349 -12.248 1.00 0.00 C ATOM 540 O GLY A 40 1.483 -1.615 -12.205 1.00 0.00 O ATOM 0 H GLY A 40 2.674 -3.494 -12.207 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.176 -4.041 -13.541 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.140 -4.432 -11.833 1.00 0.00 H new ATOM 544 N GLU A 41 -0.752 -1.925 -12.021 1.00 0.00 N ATOM 545 CA GLU A 41 -1.135 -0.556 -11.719 1.00 0.00 C ATOM 546 C GLU A 41 -0.211 0.052 -10.662 1.00 0.00 C ATOM 547 O GLU A 41 0.219 -0.633 -9.737 1.00 0.00 O ATOM 548 CB GLU A 41 -2.591 -0.505 -11.242 1.00 0.00 C ATOM 549 CG GLU A 41 -3.575 -1.217 -12.182 1.00 0.00 C ATOM 550 CD GLU A 41 -3.803 -2.666 -11.768 1.00 0.00 C ATOM 551 OE1 GLU A 41 -2.938 -3.492 -12.131 1.00 0.00 O ATOM 552 OE2 GLU A 41 -4.802 -2.906 -11.057 1.00 0.00 O ATOM 0 H GLU A 41 -1.551 -2.559 -12.045 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.040 0.032 -12.632 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.656 -0.958 -10.253 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.893 0.537 -11.136 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.526 -0.685 -12.183 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.191 -1.186 -13.202 1.00 0.00 H new ATOM 557 N HIS A 42 0.145 1.328 -10.838 1.00 0.00 N ATOM 558 CA HIS A 42 1.097 2.061 -10.004 1.00 0.00 C ATOM 559 C HIS A 42 2.548 1.589 -10.207 1.00 0.00 C ATOM 560 O HIS A 42 3.446 2.428 -10.157 1.00 0.00 O ATOM 561 CB HIS A 42 0.649 2.078 -8.532 1.00 0.00 C ATOM 562 CG HIS A 42 1.375 3.064 -7.647 1.00 0.00 C ATOM 563 ND1 HIS A 42 2.711 3.402 -7.713 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.865 3.650 -6.517 1.00 0.00 C ATOM 565 CE1 HIS A 42 2.990 4.184 -6.658 1.00 0.00 C ATOM 566 NE2 HIS A 42 1.896 4.364 -5.900 1.00 0.00 N ATOM 0 H HIS A 42 -0.237 1.898 -11.593 1.00 0.00 H new ATOM 0 HA HIS A 42 1.096 3.099 -10.336 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.418 2.300 -8.497 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.780 1.078 -8.118 1.00 0.00 H new ATOM 0 HD1 HIS A 42 3.370 3.110 -8.435 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.153 3.573 -6.166 1.00 0.00 H new ATOM 0 HE1 HIS A 42 3.960 4.610 -6.448 1.00 0.00 H new ATOM 573 N LYS A 43 2.786 0.295 -10.448 1.00 0.00 N ATOM 574 CA LYS A 43 4.081 -0.298 -10.755 1.00 0.00 C ATOM 575 C LYS A 43 4.979 -0.358 -9.515 1.00 0.00 C ATOM 576 O LYS A 43 5.593 0.635 -9.133 1.00 0.00 O ATOM 577 CB LYS A 43 4.743 0.387 -11.963 1.00 0.00 C ATOM 578 CG LYS A 43 5.945 -0.419 -12.474 1.00 0.00 C ATOM 579 CD LYS A 43 6.491 0.118 -13.804 1.00 0.00 C ATOM 580 CE LYS A 43 7.051 1.543 -13.658 1.00 0.00 C ATOM 581 NZ LYS A 43 7.715 2.008 -14.893 1.00 0.00 N ATOM 0 H LYS A 43 2.038 -0.398 -10.432 1.00 0.00 H new ATOM 0 HA LYS A 43 3.918 -1.334 -11.054 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.013 0.501 -12.764 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.068 1.389 -11.682 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.737 -0.398 -11.725 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.652 -1.461 -12.600 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.275 -0.545 -14.169 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.697 0.114 -14.551 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.241 2.226 -13.403 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.762 1.570 -12.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.077 2.972 -14.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 8.505 1.372 -15.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 7.031 2.008 -15.676 1.00 0.00 H new ATOM 591 N PHE A 44 5.066 -1.541 -8.902 1.00 0.00 N ATOM 592 CA PHE A 44 5.741 -1.792 -7.634 1.00 0.00 C ATOM 593 C PHE A 44 5.129 -0.932 -6.534 1.00 0.00 C ATOM 594 O PHE A 44 5.815 -0.131 -5.903 1.00 0.00 O ATOM 595 CB PHE A 44 7.268 -1.662 -7.747 1.00 0.00 C ATOM 596 CG PHE A 44 7.937 -2.831 -8.450 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.844 -2.967 -9.847 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.617 -3.809 -7.699 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.459 -4.052 -10.495 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.240 -4.890 -8.348 1.00 0.00 C ATOM 601 CZ PHE A 44 9.171 -5.007 -9.746 1.00 0.00 C ATOM 0 H PHE A 44 4.649 -2.384 -9.296 1.00 0.00 H new ATOM 0 HA PHE A 44 5.577 -2.832 -7.353 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.505 -0.744 -8.284 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.689 -1.564 -6.746 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.298 -2.235 -10.424 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.660 -3.729 -6.623 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.385 -4.153 -11.568 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.772 -5.631 -7.771 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.664 -5.828 -10.245 1.00 0.00 H new ATOM 610 N ALA A 45 3.833 -1.145 -6.287 1.00 0.00 N ATOM 611 CA ALA A 45 3.145 -0.580 -5.126 1.00 0.00 C ATOM 612 C ALA A 45 2.767 -1.688 -4.146 1.00 0.00 C ATOM 613 O ALA A 45 2.927 -2.863 -4.464 1.00 0.00 O ATOM 614 CB ALA A 45 1.917 0.201 -5.591 1.00 0.00 C ATOM 0 H ALA A 45 3.234 -1.713 -6.886 1.00 0.00 H new ATOM 0 HA ALA A 45 3.810 0.108 -4.604 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.404 0.622 -4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.228 1.007 -6.256 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.241 -0.468 -6.124 1.00 0.00 H new ATOM 620 N CYS A 46 2.253 -1.309 -2.968 1.00 0.00 N ATOM 621 CA CYS A 46 1.677 -2.218 -1.981 1.00 0.00 C ATOM 622 C CYS A 46 0.182 -1.926 -1.869 1.00 0.00 C ATOM 623 O CYS A 46 -0.214 -0.902 -1.308 1.00 0.00 O ATOM 624 CB CYS A 46 2.371 -2.062 -0.623 1.00 0.00 C ATOM 625 SG CYS A 46 1.491 -2.833 0.767 1.00 0.00 S ATOM 0 H CYS A 46 2.228 -0.333 -2.672 1.00 0.00 H new ATOM 0 HA CYS A 46 1.825 -3.250 -2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.370 -2.493 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.496 -1.000 -0.413 1.00 0.00 H new ATOM 629 N TYR A 47 -0.638 -2.809 -2.437 1.00 0.00 N ATOM 630 CA TYR A 47 -2.085 -2.763 -2.317 1.00 0.00 C ATOM 631 C TYR A 47 -2.457 -3.454 -1.009 1.00 0.00 C ATOM 632 O TYR A 47 -1.993 -4.559 -0.742 1.00 0.00 O ATOM 633 CB TYR A 47 -2.743 -3.474 -3.517 1.00 0.00 C ATOM 634 CG TYR A 47 -3.806 -2.684 -4.261 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.786 -1.940 -3.572 1.00 0.00 C ATOM 636 CD2 TYR A 47 -3.825 -2.714 -5.668 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.668 -1.115 -4.288 1.00 0.00 C ATOM 638 CE2 TYR A 47 -4.740 -1.923 -6.381 1.00 0.00 C ATOM 639 CZ TYR A 47 -5.614 -1.070 -5.691 1.00 0.00 C ATOM 640 OH TYR A 47 -6.451 -0.244 -6.378 1.00 0.00 O ATOM 0 H TYR A 47 -0.304 -3.589 -3.003 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.440 -1.732 -2.314 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.961 -3.748 -4.225 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.191 -4.402 -3.162 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.858 -2.005 -2.496 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.133 -3.348 -6.202 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.391 -0.513 -3.758 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.771 -1.971 -7.459 1.00 0.00 H new ATOM 0 HH TYR A 47 -6.283 -0.334 -7.339 1.00 0.00 H new ATOM 649 N CYS A 48 -3.304 -2.817 -0.208 1.00 0.00 N ATOM 650 CA CYS A 48 -3.919 -3.371 0.984 1.00 0.00 C ATOM 651 C CYS A 48 -5.425 -3.309 0.800 1.00 0.00 C ATOM 652 O CYS A 48 -5.932 -2.492 0.027 1.00 0.00 O ATOM 653 CB CYS A 48 -3.487 -2.571 2.203 1.00 0.00 C ATOM 654 SG CYS A 48 -4.086 -3.123 3.808 1.00 0.00 S ATOM 0 H CYS A 48 -3.592 -1.854 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.610 -4.405 1.138 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.397 -2.565 2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.808 -1.539 2.060 1.00 0.00 H new ATOM 658 N LYS A 49 -6.104 -4.227 1.474 1.00 0.00 N ATOM 659 CA LYS A 49 -7.527 -4.516 1.360 1.00 0.00 C ATOM 660 C LYS A 49 -8.142 -4.453 2.756 1.00 0.00 C ATOM 661 O LYS A 49 -7.514 -4.903 3.717 1.00 0.00 O ATOM 662 CB LYS A 49 -7.735 -5.907 0.735 1.00 0.00 C ATOM 663 CG LYS A 49 -6.953 -6.134 -0.572 1.00 0.00 C ATOM 664 CD LYS A 49 -7.454 -5.203 -1.678 1.00 0.00 C ATOM 665 CE LYS A 49 -6.765 -5.461 -3.024 1.00 0.00 C ATOM 666 NZ LYS A 49 -7.183 -4.462 -4.028 1.00 0.00 N ATOM 0 H LYS A 49 -5.646 -4.828 2.159 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.011 -3.784 0.713 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.439 -6.666 1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.798 -6.050 0.539 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.891 -5.961 -0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.060 -7.172 -0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.530 -5.330 -1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.286 -4.168 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.683 -5.424 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.011 -6.463 -3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.105 -4.873 -4.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.169 -4.184 -3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.570 -3.625 -3.961 1.00 0.00 H new ATOM 676 N ASP A 50 -9.346 -3.875 2.861 1.00 0.00 N ATOM 677 CA ASP A 50 -10.039 -3.556 4.101 1.00 0.00 C ATOM 678 C ASP A 50 -9.196 -2.603 4.963 1.00 0.00 C ATOM 679 O ASP A 50 -9.263 -2.628 6.190 1.00 0.00 O ATOM 680 CB ASP A 50 -10.392 -4.832 4.871 1.00 0.00 C ATOM 681 CG ASP A 50 -11.459 -5.731 4.278 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.260 -6.260 3.161 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.359 -6.140 5.045 1.00 0.00 O ATOM 0 H ASP A 50 -9.884 -3.607 2.037 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.971 -3.049 3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.481 -5.420 4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.712 -4.544 5.872 1.00 0.00 H new ATOM 687 N LEU A 51 -8.399 -1.736 4.335 1.00 0.00 N ATOM 688 CA LEU A 51 -7.651 -0.719 5.051 1.00 0.00 C ATOM 689 C LEU A 51 -8.667 0.317 5.549 1.00 0.00 C ATOM 690 O LEU A 51 -9.419 0.839 4.724 1.00 0.00 O ATOM 691 CB LEU A 51 -6.607 -0.092 4.110 1.00 0.00 C ATOM 692 CG LEU A 51 -5.633 0.846 4.847 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.593 0.074 5.669 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.902 1.731 3.837 1.00 0.00 C ATOM 0 H LEU A 51 -8.259 -1.724 3.325 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.108 -1.135 5.900 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.042 -0.885 3.621 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.119 0.465 3.325 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.227 1.451 5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.929 0.779 6.170 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.100 -0.539 6.414 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.010 -0.567 5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.214 2.393 4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.342 1.105 3.142 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.627 2.328 3.284 1.00 0.00 H new ATOM 705 N PRO A 52 -8.744 0.604 6.861 1.00 0.00 N ATOM 706 CA PRO A 52 -9.716 1.545 7.397 1.00 0.00 C ATOM 707 C PRO A 52 -9.439 2.946 6.852 1.00 0.00 C ATOM 708 O PRO A 52 -8.280 3.339 6.707 1.00 0.00 O ATOM 709 CB PRO A 52 -9.585 1.465 8.920 1.00 0.00 C ATOM 710 CG PRO A 52 -8.149 0.987 9.130 1.00 0.00 C ATOM 711 CD PRO A 52 -7.904 0.078 7.925 1.00 0.00 C ATOM 0 HA PRO A 52 -10.738 1.307 7.102 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.758 2.433 9.389 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.306 0.769 9.349 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.447 1.820 9.155 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.038 0.448 10.071 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.853 0.086 7.635 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.163 -0.956 8.155 1.00 0.00 H new ATOM 716 N ASP A 53 -10.503 3.696 6.541 1.00 0.00 N ATOM 717 CA ASP A 53 -10.394 4.952 5.809 1.00 0.00 C ATOM 718 C ASP A 53 -9.482 5.974 6.498 1.00 0.00 C ATOM 719 O ASP A 53 -8.815 6.767 5.838 1.00 0.00 O ATOM 720 CB ASP A 53 -11.777 5.535 5.510 1.00 0.00 C ATOM 721 CG ASP A 53 -11.658 6.783 4.644 1.00 0.00 C ATOM 722 OD1 ASP A 53 -11.094 6.652 3.531 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.099 7.849 5.115 1.00 0.00 O ATOM 0 H ASP A 53 -11.459 3.445 6.792 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.912 4.719 4.860 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.389 4.790 5.002 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.283 5.781 6.443 1.00 0.00 H new ATOM 727 N ASN A 54 -9.406 5.910 7.830 1.00 0.00 N ATOM 728 CA ASN A 54 -8.448 6.665 8.634 1.00 0.00 C ATOM 729 C ASN A 54 -7.055 6.721 7.991 1.00 0.00 C ATOM 730 O ASN A 54 -6.419 7.771 7.984 1.00 0.00 O ATOM 731 CB ASN A 54 -8.351 6.032 10.025 1.00 0.00 C ATOM 732 CG ASN A 54 -7.322 6.743 10.886 1.00 0.00 C ATOM 733 OD1 ASN A 54 -7.573 7.823 11.406 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.159 6.133 11.069 1.00 0.00 N ATOM 0 H ASN A 54 -10.022 5.319 8.389 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.810 7.691 8.704 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.325 6.070 10.513 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.084 4.980 9.930 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -5.444 6.563 11.656 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -5.979 5.234 10.623 1.00 0.00 H new ATOM 740 N VAL A 55 -6.569 5.592 7.466 1.00 0.00 N ATOM 741 CA VAL A 55 -5.277 5.540 6.799 1.00 0.00 C ATOM 742 C VAL A 55 -5.452 6.038 5.352 1.00 0.00 C ATOM 743 O VAL A 55 -6.307 5.516 4.624 1.00 0.00 O ATOM 744 CB VAL A 55 -4.710 4.112 6.855 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.267 4.083 6.328 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.711 3.561 8.288 1.00 0.00 C ATOM 0 H VAL A 55 -7.060 4.698 7.494 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.559 6.186 7.303 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.352 3.491 6.231 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.883 3.064 6.375 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.250 4.429 5.295 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.643 4.735 6.940 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.304 2.550 8.289 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.098 4.200 8.924 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.732 3.541 8.670 1.00 0.00 H new ATOM 756 N PRO A 56 -4.680 7.045 4.910 1.00 0.00 N ATOM 757 CA PRO A 56 -4.822 7.621 3.580 1.00 0.00 C ATOM 758 C PRO A 56 -4.356 6.646 2.493 1.00 0.00 C ATOM 759 O PRO A 56 -3.779 5.597 2.782 1.00 0.00 O ATOM 760 CB PRO A 56 -3.978 8.901 3.601 1.00 0.00 C ATOM 761 CG PRO A 56 -2.886 8.579 4.618 1.00 0.00 C ATOM 762 CD PRO A 56 -3.626 7.725 5.648 1.00 0.00 C ATOM 0 HA PRO A 56 -5.864 7.836 3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.561 9.125 2.619 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -4.567 9.767 3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -2.057 8.037 4.164 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -2.470 9.482 5.065 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.953 7.009 6.119 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.041 8.343 6.444 1.00 0.00 H new ATOM 767 N ILE A 57 -4.617 7.010 1.235 1.00 0.00 N ATOM 768 CA ILE A 57 -4.242 6.250 0.051 1.00 0.00 C ATOM 769 C ILE A 57 -3.092 6.946 -0.676 1.00 0.00 C ATOM 770 O ILE A 57 -2.926 8.158 -0.558 1.00 0.00 O ATOM 771 CB ILE A 57 -5.460 6.063 -0.879 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.867 7.286 -1.728 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.669 5.525 -0.104 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.265 8.552 -0.957 1.00 0.00 C ATOM 0 H ILE A 57 -5.113 7.873 1.010 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.902 5.261 0.357 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.116 5.328 -1.607 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.036 7.535 -2.388 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.703 6.997 -2.364 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.512 5.403 -0.784 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.418 4.561 0.339 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.938 6.228 0.685 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.529 9.340 -1.663 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.121 8.335 -0.318 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.428 8.882 -0.342 1.00 0.00 H new ATOM 785 N ARG A 58 -2.317 6.189 -1.457 1.00 0.00 N ATOM 786 CA ARG A 58 -1.302 6.747 -2.334 1.00 0.00 C ATOM 787 C ARG A 58 -2.012 7.463 -3.492 1.00 0.00 C ATOM 788 O ARG A 58 -2.422 6.816 -4.453 1.00 0.00 O ATOM 789 CB ARG A 58 -0.344 5.639 -2.811 1.00 0.00 C ATOM 790 CG ARG A 58 1.070 6.146 -3.103 1.00 0.00 C ATOM 791 CD ARG A 58 1.108 7.135 -4.271 1.00 0.00 C ATOM 792 NE ARG A 58 2.450 7.700 -4.451 1.00 0.00 N ATOM 793 CZ ARG A 58 2.770 8.626 -5.364 1.00 0.00 C ATOM 794 NH1 ARG A 58 1.860 9.064 -6.229 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.993 9.159 -5.405 1.00 0.00 N ATOM 0 H ARG A 58 -2.381 5.172 -1.494 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.685 7.476 -1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.293 4.860 -2.050 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.751 5.179 -3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.472 6.626 -2.211 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.717 5.298 -3.328 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.798 6.631 -5.186 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.394 7.939 -4.092 1.00 0.00 H new ATOM 0 HE ARG A 58 3.192 7.364 -3.837 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.910 8.695 -6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.112 9.770 -6.921 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.701 8.862 -4.734 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.219 9.863 -6.107 1.00 0.00 H new ATOM 806 N VAL A 59 -2.161 8.792 -3.429 1.00 0.00 N ATOM 807 CA VAL A 59 -2.815 9.528 -4.511 1.00 0.00 C ATOM 808 C VAL A 59 -1.870 9.584 -5.719 1.00 0.00 C ATOM 809 O VAL A 59 -0.650 9.540 -5.526 1.00 0.00 O ATOM 810 CB VAL A 59 -3.280 10.927 -4.057 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.294 10.810 -2.915 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.150 11.875 -3.641 1.00 0.00 C ATOM 0 H VAL A 59 -1.842 9.370 -2.651 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.723 9.003 -4.806 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.740 11.372 -4.939 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.612 11.806 -2.607 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.160 10.242 -3.254 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.833 10.299 -2.070 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.572 12.833 -3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.599 11.441 -2.807 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.474 12.026 -4.482 1.00 0.00 H new ATOM 822 N PRO A 60 -2.367 9.685 -6.961 1.00 0.00 N ATOM 823 CA PRO A 60 -1.523 9.736 -8.148 1.00 0.00 C ATOM 824 C PRO A 60 -0.834 11.105 -8.284 1.00 0.00 C ATOM 825 O PRO A 60 -1.115 11.866 -9.206 1.00 0.00 O ATOM 826 CB PRO A 60 -2.461 9.409 -9.315 1.00 0.00 C ATOM 827 CG PRO A 60 -3.810 9.944 -8.832 1.00 0.00 C ATOM 828 CD PRO A 60 -3.773 9.637 -7.335 1.00 0.00 C ATOM 0 HA PRO A 60 -0.698 9.024 -8.109 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.142 9.894 -10.238 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.499 8.338 -9.514 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.915 11.012 -9.024 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.644 9.447 -9.327 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.354 10.366 -6.771 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -4.201 8.657 -7.125 1.00 0.00 H new ATOM 833 N GLY A 61 0.088 11.418 -7.367 1.00 0.00 N ATOM 834 CA GLY A 61 0.880 12.636 -7.395 1.00 0.00 C ATOM 835 C GLY A 61 2.220 12.445 -6.682 1.00 0.00 C ATOM 836 O GLY A 61 2.896 11.429 -6.878 1.00 0.00 O ATOM 0 H GLY A 61 0.303 10.815 -6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.055 12.935 -8.429 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.325 13.444 -6.919 1.00 0.00 H new ATOM 840 N LYS A 62 2.593 13.431 -5.859 1.00 0.00 N ATOM 841 CA LYS A 62 3.889 13.535 -5.202 1.00 0.00 C ATOM 842 C LYS A 62 4.109 12.395 -4.197 1.00 0.00 C ATOM 843 O LYS A 62 3.219 11.579 -3.968 1.00 0.00 O ATOM 844 CB LYS A 62 3.987 14.891 -4.478 1.00 0.00 C ATOM 845 CG LYS A 62 3.981 16.145 -5.371 1.00 0.00 C ATOM 846 CD LYS A 62 2.587 16.587 -5.847 1.00 0.00 C ATOM 847 CE LYS A 62 2.637 18.040 -6.350 1.00 0.00 C ATOM 848 NZ LYS A 62 1.319 18.526 -6.809 1.00 0.00 N ATOM 0 H LYS A 62 1.972 14.206 -5.627 1.00 0.00 H new ATOM 0 HA LYS A 62 4.663 13.460 -5.966 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.155 14.966 -3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 62 4.902 14.897 -3.886 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.441 16.967 -4.823 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.605 15.956 -6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.241 15.929 -6.644 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.871 16.501 -5.030 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.000 18.686 -5.550 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.353 18.113 -7.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.407 19.509 -7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 0.982 17.928 -7.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 0.640 18.483 -6.022 1.00 0.00 H new ATOM 858 N CYS A 63 5.292 12.358 -3.584 1.00 0.00 N ATOM 859 CA CYS A 63 5.631 11.582 -2.395 1.00 0.00 C ATOM 860 C CYS A 63 6.640 12.449 -1.648 1.00 0.00 C ATOM 861 O CYS A 63 7.533 13.001 -2.287 1.00 0.00 O ATOM 862 CB CYS A 63 6.226 10.217 -2.788 1.00 0.00 C ATOM 863 SG CYS A 63 7.650 9.610 -1.838 1.00 0.00 S ATOM 0 H CYS A 63 6.085 12.901 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 63 4.762 11.355 -1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.433 9.473 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.520 10.269 -3.836 1.00 0.00 H new ATOM 867 N HIS A 64 6.450 12.659 -0.341 1.00 0.00 N ATOM 868 CA HIS A 64 7.276 13.545 0.467 1.00 0.00 C ATOM 869 C HIS A 64 8.072 12.707 1.460 1.00 0.00 C ATOM 870 O HIS A 64 7.510 11.785 2.052 1.00 0.00 O ATOM 871 CB HIS A 64 6.379 14.555 1.197 1.00 0.00 C ATOM 872 CG HIS A 64 5.350 15.221 0.316 1.00 0.00 C ATOM 873 ND1 HIS A 64 4.024 15.415 0.632 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.539 15.677 -0.963 1.00 0.00 C ATOM 875 CE1 HIS A 64 3.431 15.976 -0.435 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.312 16.152 -1.434 1.00 0.00 N ATOM 0 H HIS A 64 5.704 12.208 0.188 1.00 0.00 H new ATOM 0 HA HIS A 64 7.971 14.098 -0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.867 14.045 2.013 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.008 15.324 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.471 15.670 -1.509 1.00 0.00 H new ATOM 0 HE1 HIS A 64 2.387 16.249 -0.483 1.00 0.00 H new ATOM 0 HE2 HIS A 64 4.123 16.552 -2.353 1.00 0.00 H new TER 883 HIS A 64