USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 352 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 37 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.36) USER MOD Set 1.2: A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -153:sc= -0.0817 (180deg=-1.02) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0657 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 70:sc= 0.071 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 17 GLN : amide:sc=-0.00844 X(o=-0.0084,f=-0.25) USER MOD Single : A 18 HIS : no HD1:sc= -0.188 X(o=-0.19,f=-0.058) USER MOD Single : A 19 GLN : amide:sc= -1.76 K(o=-1.8,f=-0.018) USER MOD Single : A 20 SER OG : rot 34:sc= 0.275 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.0369 X(o=0.037,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.617 K(o=-0.62,f=-3.3) USER MOD Single : A 44 HIS : no HE2:sc= -8.31! C(o=-8.3!,f=-7.4!) USER MOD Single : A 45 SER OG : rot -29:sc= 0.791 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.627 1.002 1.878 1.00 0.00 N ATOM 53 CA VAL A 4 10.261 2.119 2.618 1.00 0.00 C ATOM 54 C VAL A 4 9.356 3.340 2.617 1.00 0.00 C ATOM 55 O VAL A 4 9.519 4.238 3.419 1.00 0.00 O ATOM 56 CB VAL A 4 11.567 2.483 1.899 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.740 1.788 2.593 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.490 2.010 0.446 1.00 0.00 C ATOM 0 HA VAL A 4 10.444 1.814 3.648 1.00 0.00 H new ATOM 0 HB VAL A 4 11.712 3.563 1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.669 2.045 2.083 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.793 2.114 3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.595 0.708 2.559 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.416 2.266 -0.070 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.348 0.929 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.651 2.497 -0.051 1.00 0.00 H new ATOM 68 N ILE A 5 8.411 3.348 1.712 1.00 0.00 N ATOM 69 CA ILE A 5 7.483 4.494 1.632 1.00 0.00 C ATOM 70 C ILE A 5 6.162 4.199 2.345 1.00 0.00 C ATOM 71 O ILE A 5 6.013 3.172 2.978 1.00 0.00 O ATOM 72 CB ILE A 5 7.198 4.760 0.162 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.966 3.442 -0.560 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.425 5.448 -0.457 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.898 3.639 -1.637 1.00 0.00 C ATOM 0 H ILE A 5 8.249 2.607 1.030 1.00 0.00 H new ATOM 0 HA ILE A 5 7.942 5.356 2.117 1.00 0.00 H new ATOM 0 HB ILE A 5 6.314 5.390 0.068 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.895 3.093 -1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.648 2.677 0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.237 5.646 -1.512 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.615 6.388 0.061 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.295 4.798 -0.359 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.728 2.697 -2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.969 3.969 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.235 4.392 -2.350 1.00 0.00 H new ATOM 87 N CYS A 6 5.224 5.111 2.229 1.00 0.00 N ATOM 88 CA CYS A 6 3.910 4.901 2.892 1.00 0.00 C ATOM 89 C CYS A 6 2.787 5.546 2.087 1.00 0.00 C ATOM 90 O CYS A 6 2.724 6.753 1.962 1.00 0.00 O ATOM 91 CB CYS A 6 3.959 5.555 4.281 1.00 0.00 C ATOM 92 SG CYS A 6 4.053 4.458 5.715 1.00 0.00 S ATOM 0 H CYS A 6 5.316 5.982 1.707 1.00 0.00 H new ATOM 0 HA CYS A 6 3.716 3.831 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.821 6.221 4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.071 6.178 4.391 1.00 0.00 H new ATOM 97 N ARG A 7 1.918 4.729 1.553 1.00 0.00 N ATOM 98 CA ARG A 7 0.797 5.273 0.755 1.00 0.00 C ATOM 99 C ARG A 7 -0.429 5.561 1.619 1.00 0.00 C ATOM 100 O ARG A 7 -1.032 4.658 2.164 1.00 0.00 O ATOM 101 CB ARG A 7 0.415 4.221 -0.285 1.00 0.00 C ATOM 102 CG ARG A 7 -0.663 4.797 -1.204 1.00 0.00 C ATOM 103 CD ARG A 7 -0.826 3.890 -2.424 1.00 0.00 C ATOM 104 NE ARG A 7 -0.687 2.469 -1.996 1.00 0.00 N ATOM 105 CZ ARG A 7 -1.362 1.542 -2.620 1.00 0.00 C ATOM 106 NH1 ARG A 7 -1.130 1.336 -3.887 1.00 0.00 N ATOM 107 NH2 ARG A 7 -2.249 0.854 -1.955 1.00 0.00 N ATOM 0 H ARG A 7 1.941 3.713 1.638 1.00 0.00 H new ATOM 0 HA ARG A 7 1.116 6.209 0.297 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.290 3.932 -0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.048 3.321 0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.609 4.878 -0.668 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.388 5.804 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.801 4.051 -2.885 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.075 4.132 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.070 2.223 -1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.430 1.895 -4.375 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.648 0.616 -4.390 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.405 1.045 -0.965 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.786 0.126 -2.425 1.00 0.00 H new ATOM 121 N ASP A 8 -0.774 6.820 1.721 1.00 0.00 N ATOM 122 CA ASP A 8 -1.955 7.198 2.539 1.00 0.00 C ATOM 123 C ASP A 8 -3.165 7.425 1.636 1.00 0.00 C ATOM 124 O ASP A 8 -3.117 8.234 0.723 1.00 0.00 O ATOM 125 CB ASP A 8 -1.635 8.502 3.282 1.00 0.00 C ATOM 126 CG ASP A 8 -2.739 8.787 4.299 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.801 8.035 5.257 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.456 9.741 4.061 1.00 0.00 O ATOM 0 H ASP A 8 -0.288 7.597 1.273 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.182 6.399 3.245 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.672 8.420 3.786 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.555 9.327 2.574 1.00 0.00 H new ATOM 133 N GLU A 9 -4.230 6.709 1.907 1.00 0.00 N ATOM 134 CA GLU A 9 -5.449 6.863 1.079 1.00 0.00 C ATOM 135 C GLU A 9 -6.329 8.009 1.569 1.00 0.00 C ATOM 136 O GLU A 9 -7.369 8.278 1.000 1.00 0.00 O ATOM 137 CB GLU A 9 -6.248 5.562 1.167 1.00 0.00 C ATOM 138 CG GLU A 9 -6.753 5.381 2.598 1.00 0.00 C ATOM 139 CD GLU A 9 -7.257 3.947 2.779 1.00 0.00 C ATOM 140 OE1 GLU A 9 -8.129 3.579 2.009 1.00 0.00 O ATOM 141 OE2 GLU A 9 -6.739 3.301 3.674 1.00 0.00 O ATOM 0 H GLU A 9 -4.300 6.029 2.664 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.147 7.085 0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.088 5.589 0.473 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.623 4.717 0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.952 5.590 3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.555 6.089 2.805 1.00 0.00 H new ATOM 148 N LYS A 10 -5.907 8.666 2.612 1.00 0.00 N ATOM 149 CA LYS A 10 -6.725 9.790 3.129 1.00 0.00 C ATOM 150 C LYS A 10 -6.419 11.044 2.335 1.00 0.00 C ATOM 151 O LYS A 10 -7.118 12.034 2.421 1.00 0.00 O ATOM 152 CB LYS A 10 -6.358 10.029 4.605 1.00 0.00 C ATOM 153 CG LYS A 10 -7.603 9.843 5.483 1.00 0.00 C ATOM 154 CD LYS A 10 -7.960 8.356 5.537 1.00 0.00 C ATOM 155 CE LYS A 10 -9.481 8.203 5.623 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.059 9.216 6.549 1.00 0.00 N ATOM 0 H LYS A 10 -5.044 8.476 3.121 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.784 9.550 3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.577 9.334 4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.958 11.035 4.732 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.414 10.221 6.488 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.438 10.416 5.078 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.581 7.847 4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.487 7.888 6.400 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.920 8.317 4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.732 7.201 5.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.946 8.852 6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.384 9.411 7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.252 10.094 6.026 1.00 0.00 H new ATOM 170 N THR A 11 -5.369 10.968 1.570 1.00 0.00 N ATOM 171 CA THR A 11 -4.969 12.127 0.742 1.00 0.00 C ATOM 172 C THR A 11 -4.382 11.640 -0.569 1.00 0.00 C ATOM 173 O THR A 11 -4.168 12.412 -1.478 1.00 0.00 O ATOM 174 CB THR A 11 -3.899 12.918 1.494 1.00 0.00 C ATOM 175 OG1 THR A 11 -2.864 13.128 0.555 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.263 12.056 2.583 1.00 0.00 C ATOM 0 H THR A 11 -4.770 10.147 1.485 1.00 0.00 H new ATOM 0 HA THR A 11 -5.839 12.752 0.542 1.00 0.00 H new ATOM 0 HB THR A 11 -4.333 13.821 1.923 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.139 13.636 0.975 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.503 12.635 3.108 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.030 11.738 3.289 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.801 11.179 2.129 1.00 0.00 H new ATOM 184 N GLN A 12 -4.104 10.353 -0.614 1.00 0.00 N ATOM 185 CA GLN A 12 -3.525 9.743 -1.840 1.00 0.00 C ATOM 186 C GLN A 12 -2.151 10.299 -2.080 1.00 0.00 C ATOM 187 O GLN A 12 -1.807 10.671 -3.186 1.00 0.00 O ATOM 188 CB GLN A 12 -4.425 10.040 -3.070 1.00 0.00 C ATOM 189 CG GLN A 12 -5.865 9.595 -2.779 1.00 0.00 C ATOM 190 CD GLN A 12 -6.836 10.668 -3.276 1.00 0.00 C ATOM 191 OE1 GLN A 12 -6.900 11.759 -2.744 1.00 0.00 O ATOM 192 NE2 GLN A 12 -7.607 10.399 -4.294 1.00 0.00 N ATOM 0 H GLN A 12 -4.258 9.703 0.157 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.465 8.664 -1.699 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.403 11.105 -3.300 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.043 9.517 -3.947 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.071 8.645 -3.272 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.999 9.434 -1.709 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.557 9.485 -4.744 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.259 11.103 -4.640 1.00 0.00 H new ATOM 201 N MET A 13 -1.385 10.351 -1.019 1.00 0.00 N ATOM 202 CA MET A 13 -0.005 10.882 -1.130 1.00 0.00 C ATOM 203 C MET A 13 0.995 9.921 -0.504 1.00 0.00 C ATOM 204 O MET A 13 0.730 9.326 0.522 1.00 0.00 O ATOM 205 CB MET A 13 0.064 12.222 -0.385 1.00 0.00 C ATOM 206 CG MET A 13 1.471 12.806 -0.538 1.00 0.00 C ATOM 207 SD MET A 13 1.697 14.553 -0.121 1.00 0.00 S ATOM 208 CE MET A 13 3.061 14.885 -1.264 1.00 0.00 C ATOM 0 H MET A 13 -1.661 10.048 -0.085 1.00 0.00 H new ATOM 0 HA MET A 13 0.243 11.008 -2.184 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.676 12.914 -0.786 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.172 12.079 0.670 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.148 12.221 0.084 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.784 12.663 -1.572 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.366 15.927 -1.173 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.904 14.237 -1.022 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.735 14.690 -2.286 1.00 0.00 H new ATOM 218 N ILE A 14 2.132 9.786 -1.131 1.00 0.00 N ATOM 219 CA ILE A 14 3.157 8.872 -0.588 1.00 0.00 C ATOM 220 C ILE A 14 4.092 9.593 0.370 1.00 0.00 C ATOM 221 O ILE A 14 4.225 10.800 0.331 1.00 0.00 O ATOM 222 CB ILE A 14 3.978 8.352 -1.758 1.00 0.00 C ATOM 223 CG1 ILE A 14 3.039 7.876 -2.866 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.880 7.172 -1.277 1.00 0.00 C ATOM 225 CD1 ILE A 14 2.002 6.903 -2.304 1.00 0.00 C ATOM 0 H ILE A 14 2.388 10.270 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 14 2.663 8.067 -0.045 1.00 0.00 H new ATOM 0 HB ILE A 14 4.612 9.150 -2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.537 8.731 -3.318 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.613 7.390 -3.654 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.469 6.799 -2.115 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.549 7.522 -0.491 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.253 6.370 -0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.341 6.573 -3.105 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.509 6.040 -1.873 1.00 0.00 H new ATOM 0 HD13 ILE A 14 1.416 7.402 -1.532 1.00 0.00 H new ATOM 237 N TYR A 15 4.723 8.831 1.215 1.00 0.00 N ATOM 238 CA TYR A 15 5.662 9.428 2.192 1.00 0.00 C ATOM 239 C TYR A 15 6.864 8.517 2.361 1.00 0.00 C ATOM 240 O TYR A 15 6.798 7.355 2.043 1.00 0.00 O ATOM 241 CB TYR A 15 4.944 9.566 3.542 1.00 0.00 C ATOM 242 CG TYR A 15 3.761 10.523 3.389 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.935 11.884 3.539 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.502 10.037 3.099 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.866 12.746 3.400 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.433 10.899 2.961 1.00 0.00 C ATOM 247 CZ TYR A 15 1.607 12.261 3.111 1.00 0.00 C ATOM 248 OH TYR A 15 0.538 13.123 2.974 1.00 0.00 O ATOM 0 H TYR A 15 4.627 7.817 1.269 1.00 0.00 H new ATOM 0 HA TYR A 15 5.993 10.404 1.838 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.596 8.591 3.883 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.634 9.941 4.298 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.915 12.277 3.767 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.352 8.974 2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.016 13.809 3.518 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.453 10.506 2.734 1.00 0.00 H new ATOM 0 HH TYR A 15 0.644 13.647 2.153 1.00 0.00 H new ATOM 258 N GLN A 16 7.943 9.054 2.856 1.00 0.00 N ATOM 259 CA GLN A 16 9.148 8.214 3.042 1.00 0.00 C ATOM 260 C GLN A 16 9.104 7.465 4.364 1.00 0.00 C ATOM 261 O GLN A 16 8.134 7.528 5.093 1.00 0.00 O ATOM 262 CB GLN A 16 10.376 9.129 3.039 1.00 0.00 C ATOM 263 CG GLN A 16 10.215 10.189 1.951 1.00 0.00 C ATOM 264 CD GLN A 16 11.521 10.976 1.823 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.467 10.749 2.551 1.00 0.00 O ATOM 266 NE2 GLN A 16 11.615 11.905 0.914 1.00 0.00 N ATOM 0 H GLN A 16 8.039 10.030 3.136 1.00 0.00 H new ATOM 0 HA GLN A 16 9.193 7.483 2.235 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.491 9.606 4.013 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.279 8.544 2.862 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.965 9.718 1.001 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.394 10.861 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.824 12.100 0.300 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.480 12.437 0.816 1.00 0.00 H new ATOM 275 N GLN A 17 10.166 6.767 4.642 1.00 0.00 N ATOM 276 CA GLN A 17 10.232 5.997 5.904 1.00 0.00 C ATOM 277 C GLN A 17 10.475 6.914 7.100 1.00 0.00 C ATOM 278 O GLN A 17 11.228 7.864 7.014 1.00 0.00 O ATOM 279 CB GLN A 17 11.402 5.007 5.801 1.00 0.00 C ATOM 280 CG GLN A 17 11.134 3.819 6.726 1.00 0.00 C ATOM 281 CD GLN A 17 12.436 3.049 6.948 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.447 3.609 7.324 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.457 1.762 6.727 1.00 0.00 N ATOM 0 H GLN A 17 10.991 6.698 4.046 1.00 0.00 H new ATOM 0 HA GLN A 17 9.283 5.481 6.052 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.516 4.665 4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.335 5.497 6.079 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.737 4.168 7.679 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.381 3.164 6.287 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.613 1.285 6.411 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.318 1.234 6.870 1.00 0.00 H new ATOM 292 N HIS A 18 9.828 6.612 8.196 1.00 0.00 N ATOM 293 CA HIS A 18 10.006 7.451 9.408 1.00 0.00 C ATOM 294 C HIS A 18 9.651 8.908 9.124 1.00 0.00 C ATOM 295 O HIS A 18 10.107 9.810 9.800 1.00 0.00 O ATOM 296 CB HIS A 18 11.474 7.359 9.860 1.00 0.00 C ATOM 297 CG HIS A 18 11.529 6.750 11.265 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.237 7.176 12.202 1.00 0.00 N ATOM 299 CD2 HIS A 18 10.849 5.663 11.781 1.00 0.00 C ATOM 300 CE1 HIS A 18 12.082 6.483 13.253 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.210 5.488 13.083 1.00 0.00 N ATOM 0 H HIS A 18 9.188 5.824 8.300 1.00 0.00 H new ATOM 0 HA HIS A 18 9.341 7.087 10.191 1.00 0.00 H new ATOM 0 HB2 HIS A 18 12.045 6.746 9.162 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.930 8.349 9.861 1.00 0.00 H new ATOM 0 HD2 HIS A 18 10.144 5.050 11.239 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.598 6.677 14.182 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.897 4.783 13.751 1.00 0.00 H new ATOM 309 N GLN A 19 8.830 9.106 8.127 1.00 0.00 N ATOM 310 CA GLN A 19 8.423 10.489 7.772 1.00 0.00 C ATOM 311 C GLN A 19 7.070 10.805 8.401 1.00 0.00 C ATOM 312 O GLN A 19 6.119 10.070 8.225 1.00 0.00 O ATOM 313 CB GLN A 19 8.307 10.578 6.242 1.00 0.00 C ATOM 314 CG GLN A 19 7.667 11.912 5.859 1.00 0.00 C ATOM 315 CD GLN A 19 8.317 12.433 4.574 1.00 0.00 C ATOM 316 OE1 GLN A 19 9.348 13.077 4.603 1.00 0.00 O ATOM 317 NE2 GLN A 19 7.749 12.179 3.426 1.00 0.00 N ATOM 0 H GLN A 19 8.427 8.370 7.547 1.00 0.00 H new ATOM 0 HA GLN A 19 9.160 11.203 8.140 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.293 10.491 5.786 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.706 9.751 5.863 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.594 11.785 5.712 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.795 12.635 6.665 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.884 11.639 3.393 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.170 12.520 2.562 1.00 0.00 H new ATOM 326 N SER A 20 7.000 11.892 9.121 1.00 0.00 N ATOM 327 CA SER A 20 5.710 12.253 9.763 1.00 0.00 C ATOM 328 C SER A 20 4.866 13.176 8.894 1.00 0.00 C ATOM 329 O SER A 20 5.360 14.129 8.324 1.00 0.00 O ATOM 330 CB SER A 20 6.016 12.973 11.080 1.00 0.00 C ATOM 331 OG SER A 20 6.829 14.070 10.698 1.00 0.00 O ATOM 0 H SER A 20 7.772 12.537 9.290 1.00 0.00 H new ATOM 0 HA SER A 20 5.144 11.335 9.921 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.103 13.307 11.572 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.535 12.318 11.780 1.00 0.00 H new ATOM 0 HG SER A 20 6.550 14.392 9.815 1.00 0.00 H new ATOM 337 N TRP A 21 3.597 12.864 8.813 1.00 0.00 N ATOM 338 CA TRP A 21 2.681 13.699 7.994 1.00 0.00 C ATOM 339 C TRP A 21 1.292 13.762 8.638 1.00 0.00 C ATOM 340 O TRP A 21 0.683 12.748 8.911 1.00 0.00 O ATOM 341 CB TRP A 21 2.578 13.102 6.570 1.00 0.00 C ATOM 342 CG TRP A 21 1.666 11.857 6.544 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.362 11.896 6.279 1.00 0.00 C ATOM 344 CD2 TRP A 21 2.087 10.607 6.645 1.00 0.00 C ATOM 345 NE1 TRP A 21 0.009 10.597 6.208 1.00 0.00 N ATOM 346 CE2 TRP A 21 1.045 9.716 6.427 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.353 10.111 6.924 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.264 8.357 6.480 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.566 8.743 6.978 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.522 7.871 6.755 1.00 0.00 C ATOM 0 H TRP A 21 3.161 12.068 9.279 1.00 0.00 H new ATOM 0 HA TRP A 21 3.079 14.712 7.937 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.187 13.855 5.886 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.573 12.833 6.214 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.266 12.765 6.151 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.944 10.292 6.009 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.173 10.792 7.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.447 7.672 6.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.552 8.359 7.195 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.691 6.805 6.796 1.00 0.00 H new ATOM 361 N LEU A 22 0.824 14.967 8.866 1.00 0.00 N ATOM 362 CA LEU A 22 -0.517 15.138 9.492 1.00 0.00 C ATOM 363 C LEU A 22 -1.634 14.949 8.479 1.00 0.00 C ATOM 364 O LEU A 22 -1.404 14.908 7.287 1.00 0.00 O ATOM 365 CB LEU A 22 -0.614 16.582 10.036 1.00 0.00 C ATOM 366 CG LEU A 22 0.146 16.719 11.370 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.646 16.044 12.498 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.531 16.065 11.251 1.00 0.00 C ATOM 0 H LEU A 22 1.314 15.834 8.645 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.627 14.393 10.280 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.203 17.279 9.305 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.660 16.851 10.180 1.00 0.00 H new ATOM 0 HG LEU A 22 0.265 17.778 11.601 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.101 16.146 13.437 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.622 16.519 12.592 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.778 14.987 12.268 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.063 16.165 12.197 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.415 15.008 11.010 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.099 16.557 10.461 1.00 0.00 H new ATOM 380 N ARG A 23 -2.831 14.840 8.986 1.00 0.00 N ATOM 381 CA ARG A 23 -3.997 14.654 8.097 1.00 0.00 C ATOM 382 C ARG A 23 -5.228 15.383 8.683 1.00 0.00 C ATOM 383 O ARG A 23 -5.285 15.629 9.872 1.00 0.00 O ATOM 384 CB ARG A 23 -4.297 13.144 8.025 1.00 0.00 C ATOM 385 CG ARG A 23 -3.615 12.541 6.792 1.00 0.00 C ATOM 386 CD ARG A 23 -3.303 11.071 7.065 1.00 0.00 C ATOM 387 NE ARG A 23 -4.556 10.375 7.471 1.00 0.00 N ATOM 388 CZ ARG A 23 -4.490 9.378 8.310 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.502 8.532 8.207 1.00 0.00 N ATOM 390 NH2 ARG A 23 -5.413 9.260 9.225 1.00 0.00 N ATOM 0 H ARG A 23 -3.046 14.873 9.983 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.783 15.059 7.108 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.941 12.649 8.928 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.373 12.979 7.975 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.263 12.633 5.921 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.698 13.085 6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.885 10.603 6.174 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.553 10.985 7.852 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.456 10.675 7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.798 8.656 7.480 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.434 7.746 8.854 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.171 9.941 9.276 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.377 8.487 9.889 1.00 0.00 H new ATOM 404 N PRO A 24 -6.201 15.720 7.835 1.00 0.00 N ATOM 405 CA PRO A 24 -7.405 16.414 8.298 1.00 0.00 C ATOM 406 C PRO A 24 -8.158 15.598 9.347 1.00 0.00 C ATOM 407 O PRO A 24 -7.825 14.459 9.609 1.00 0.00 O ATOM 408 CB PRO A 24 -8.288 16.563 7.043 1.00 0.00 C ATOM 409 CG PRO A 24 -7.547 15.861 5.867 1.00 0.00 C ATOM 410 CD PRO A 24 -6.164 15.437 6.388 1.00 0.00 C ATOM 0 HA PRO A 24 -7.150 17.367 8.762 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.266 16.110 7.206 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.458 17.615 6.816 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.110 14.994 5.521 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.447 16.537 5.017 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.977 14.380 6.197 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.368 15.996 5.896 1.00 0.00 H new ATOM 418 N VAL A 25 -9.165 16.200 9.925 1.00 0.00 N ATOM 419 CA VAL A 25 -9.951 15.483 10.953 1.00 0.00 C ATOM 420 C VAL A 25 -11.118 14.742 10.318 1.00 0.00 C ATOM 421 O VAL A 25 -11.520 15.045 9.213 1.00 0.00 O ATOM 422 CB VAL A 25 -10.504 16.517 11.956 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.494 17.655 12.116 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.826 17.089 11.441 1.00 0.00 C ATOM 0 H VAL A 25 -9.470 17.153 9.726 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.307 14.760 11.454 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.672 16.030 12.916 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.881 18.388 12.824 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.551 17.255 12.487 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.330 18.134 11.151 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.210 17.818 12.155 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.662 17.575 10.479 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.550 16.283 11.322 1.00 0.00 H new ATOM 434 N LEU A 26 -11.643 13.784 11.025 1.00 0.00 N ATOM 435 CA LEU A 26 -12.783 13.022 10.469 1.00 0.00 C ATOM 436 C LEU A 26 -13.991 13.929 10.327 1.00 0.00 C ATOM 437 O LEU A 26 -14.398 14.264 9.232 1.00 0.00 O ATOM 438 CB LEU A 26 -13.132 11.869 11.433 1.00 0.00 C ATOM 439 CG LEU A 26 -11.845 11.209 11.918 1.00 0.00 C ATOM 440 CD1 LEU A 26 -12.197 9.968 12.740 1.00 0.00 C ATOM 441 CD2 LEU A 26 -11.004 10.795 10.708 1.00 0.00 C ATOM 0 H LEU A 26 -11.334 13.500 11.955 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.511 12.627 9.490 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.701 12.249 12.281 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.762 11.136 10.929 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.280 11.909 12.534 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.281 9.491 13.090 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.804 10.259 13.597 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -12.757 9.268 12.120 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.083 10.323 11.050 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.568 10.090 10.097 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.761 11.677 10.115 1.00 0.00 H new ATOM 453 N ARG A 27 -14.543 14.310 11.440 1.00 0.00 N ATOM 454 CA ARG A 27 -15.726 15.196 11.404 1.00 0.00 C ATOM 455 C ARG A 27 -15.738 16.119 12.613 1.00 0.00 C ATOM 456 O ARG A 27 -16.440 17.110 12.635 1.00 0.00 O ATOM 457 CB ARG A 27 -16.994 14.329 11.438 1.00 0.00 C ATOM 458 CG ARG A 27 -16.620 12.880 11.757 1.00 0.00 C ATOM 459 CD ARG A 27 -17.902 12.063 11.933 1.00 0.00 C ATOM 460 NE ARG A 27 -17.560 10.744 12.530 1.00 0.00 N ATOM 461 CZ ARG A 27 -18.363 10.214 13.411 1.00 0.00 C ATOM 462 NH1 ARG A 27 -18.524 10.816 14.558 1.00 0.00 N ATOM 463 NH2 ARG A 27 -18.982 9.105 13.114 1.00 0.00 N ATOM 0 H ARG A 27 -14.224 14.045 12.372 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.690 15.797 10.496 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -17.686 14.710 12.189 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.506 14.379 10.477 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.014 12.462 10.953 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.018 12.837 12.665 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.603 12.596 12.575 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.394 11.924 10.971 1.00 0.00 H new ATOM 0 HE ARG A 27 -16.706 10.259 12.253 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -18.026 11.685 14.752 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -19.148 10.418 15.260 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -18.834 8.666 12.205 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -19.614 8.676 13.791 1.00 0.00 H new ATOM 477 N SER A 28 -14.958 15.775 13.601 1.00 0.00 N ATOM 478 CA SER A 28 -14.907 16.615 14.816 1.00 0.00 C ATOM 479 C SER A 28 -13.839 17.696 14.681 1.00 0.00 C ATOM 480 O SER A 28 -13.988 18.623 13.909 1.00 0.00 O ATOM 481 CB SER A 28 -14.559 15.712 16.008 1.00 0.00 C ATOM 482 OG SER A 28 -15.774 15.038 16.299 1.00 0.00 O ATOM 0 H SER A 28 -14.358 14.950 13.614 1.00 0.00 H new ATOM 0 HA SER A 28 -15.872 17.100 14.961 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.764 15.010 15.757 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.212 16.295 16.861 1.00 0.00 H new ATOM 0 HG SER A 28 -15.638 14.432 17.057 1.00 0.00 H new ATOM 488 N ASN A 29 -12.778 17.559 15.433 1.00 0.00 N ATOM 489 CA ASN A 29 -11.698 18.576 15.351 1.00 0.00 C ATOM 490 C ASN A 29 -10.334 17.969 15.667 1.00 0.00 C ATOM 491 O ASN A 29 -9.358 18.679 15.814 1.00 0.00 O ATOM 492 CB ASN A 29 -11.994 19.681 16.375 1.00 0.00 C ATOM 493 CG ASN A 29 -11.890 21.044 15.689 1.00 0.00 C ATOM 494 OD1 ASN A 29 -12.869 21.743 15.518 1.00 0.00 O ATOM 495 ND2 ASN A 29 -10.721 21.460 15.281 1.00 0.00 N ATOM 0 H ASN A 29 -12.617 16.796 16.091 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.670 18.972 14.336 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.991 19.547 16.794 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.289 19.623 17.204 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.634 22.367 14.822 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.895 20.878 15.421 1.00 0.00 H new ATOM 502 N ARG A 30 -10.286 16.669 15.772 1.00 0.00 N ATOM 503 CA ARG A 30 -9.001 16.015 16.076 1.00 0.00 C ATOM 504 C ARG A 30 -8.149 15.879 14.831 1.00 0.00 C ATOM 505 O ARG A 30 -8.613 15.458 13.796 1.00 0.00 O ATOM 506 CB ARG A 30 -9.300 14.615 16.607 1.00 0.00 C ATOM 507 CG ARG A 30 -9.846 14.708 18.028 1.00 0.00 C ATOM 508 CD ARG A 30 -8.947 13.892 18.931 1.00 0.00 C ATOM 509 NE ARG A 30 -9.466 13.952 20.328 1.00 0.00 N ATOM 510 CZ ARG A 30 -9.940 12.870 20.881 1.00 0.00 C ATOM 511 NH1 ARG A 30 -9.128 11.876 21.121 1.00 0.00 N ATOM 512 NH2 ARG A 30 -11.210 12.817 21.171 1.00 0.00 N ATOM 0 H ARG A 30 -11.082 16.041 15.659 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.460 16.618 16.805 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.024 14.118 15.961 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.393 14.010 16.595 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.875 15.747 18.357 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.868 14.332 18.068 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.910 12.858 18.589 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.928 14.277 18.893 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.450 14.831 20.846 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.141 11.954 20.877 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.481 11.022 21.553 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.814 13.613 20.965 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.600 11.980 21.604 1.00 0.00 H new ATOM 526 N VAL A 31 -6.913 16.221 14.961 1.00 0.00 N ATOM 527 CA VAL A 31 -6.007 16.118 13.792 1.00 0.00 C ATOM 528 C VAL A 31 -5.367 14.743 13.758 1.00 0.00 C ATOM 529 O VAL A 31 -4.988 14.211 14.783 1.00 0.00 O ATOM 530 CB VAL A 31 -4.910 17.191 13.917 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.301 18.405 13.069 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.785 17.619 15.379 1.00 0.00 C ATOM 0 H VAL A 31 -6.486 16.567 15.820 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.574 16.270 12.874 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.958 16.787 13.571 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.529 19.170 13.152 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.403 18.103 12.027 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -6.250 18.807 13.424 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.009 18.379 15.471 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.736 18.028 15.721 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.521 16.755 15.990 1.00 0.00 H new ATOM 542 N GLU A 32 -5.249 14.183 12.584 1.00 0.00 N ATOM 543 CA GLU A 32 -4.635 12.843 12.493 1.00 0.00 C ATOM 544 C GLU A 32 -3.139 12.933 12.299 1.00 0.00 C ATOM 545 O GLU A 32 -2.660 13.454 11.311 1.00 0.00 O ATOM 546 CB GLU A 32 -5.243 12.094 11.306 1.00 0.00 C ATOM 547 CG GLU A 32 -6.409 11.242 11.807 1.00 0.00 C ATOM 548 CD GLU A 32 -7.331 12.105 12.669 1.00 0.00 C ATOM 549 OE1 GLU A 32 -8.024 12.910 12.077 1.00 0.00 O ATOM 550 OE2 GLU A 32 -7.290 11.908 13.872 1.00 0.00 O ATOM 0 H GLU A 32 -5.549 14.594 11.700 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.831 12.315 13.426 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.588 12.800 10.551 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.491 11.463 10.832 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.962 10.829 10.963 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.035 10.398 12.386 1.00 0.00 H new ATOM 557 N TYR A 33 -2.434 12.418 13.253 1.00 0.00 N ATOM 558 CA TYR A 33 -0.964 12.437 13.185 1.00 0.00 C ATOM 559 C TYR A 33 -0.480 11.073 12.784 1.00 0.00 C ATOM 560 O TYR A 33 -0.839 10.093 13.406 1.00 0.00 O ATOM 561 CB TYR A 33 -0.441 12.747 14.602 1.00 0.00 C ATOM 562 CG TYR A 33 1.059 13.100 14.581 1.00 0.00 C ATOM 563 CD1 TYR A 33 2.016 12.143 14.274 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.478 14.376 14.908 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.354 12.461 14.295 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.819 14.688 14.929 1.00 0.00 C ATOM 567 CZ TYR A 33 3.768 13.735 14.623 1.00 0.00 C ATOM 568 OH TYR A 33 5.111 14.049 14.650 1.00 0.00 O ATOM 0 H TYR A 33 -2.822 11.979 14.088 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.616 13.179 12.466 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.006 13.577 15.027 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.605 11.885 15.249 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.708 11.140 14.017 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.748 15.134 15.149 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.087 11.706 14.052 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.131 15.689 15.188 1.00 0.00 H new ATOM 0 HH TYR A 33 5.222 14.990 14.900 1.00 0.00 H new ATOM 578 N CYS A 34 0.316 11.003 11.756 1.00 0.00 N ATOM 579 CA CYS A 34 0.796 9.670 11.354 1.00 0.00 C ATOM 580 C CYS A 34 2.155 9.703 10.711 1.00 0.00 C ATOM 581 O CYS A 34 2.496 10.607 9.979 1.00 0.00 O ATOM 582 CB CYS A 34 -0.214 9.040 10.384 1.00 0.00 C ATOM 583 SG CYS A 34 -0.094 7.248 10.123 1.00 0.00 S ATOM 0 H CYS A 34 0.643 11.790 11.196 1.00 0.00 H new ATOM 0 HA CYS A 34 0.888 9.073 12.262 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.217 9.264 10.747 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.108 9.532 9.417 1.00 0.00 H new ATOM 588 N TRP A 35 2.906 8.685 11.014 1.00 0.00 N ATOM 589 CA TRP A 35 4.265 8.572 10.465 1.00 0.00 C ATOM 590 C TRP A 35 4.555 7.134 10.055 1.00 0.00 C ATOM 591 O TRP A 35 4.012 6.213 10.617 1.00 0.00 O ATOM 592 CB TRP A 35 5.252 8.974 11.566 1.00 0.00 C ATOM 593 CG TRP A 35 5.677 7.716 12.340 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.671 6.944 11.967 1.00 0.00 C ATOM 595 CD2 TRP A 35 5.119 7.272 13.452 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.718 5.992 12.904 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.760 6.122 13.892 1.00 0.00 C ATOM 598 CE3 TRP A 35 4.045 7.770 14.176 1.00 0.00 C ATOM 599 CZ2 TRP A 35 5.339 5.487 15.042 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.628 7.128 15.326 1.00 0.00 C ATOM 601 CH2 TRP A 35 4.273 5.990 15.757 1.00 0.00 C ATOM 0 H TRP A 35 2.624 7.921 11.628 1.00 0.00 H new ATOM 0 HA TRP A 35 4.361 9.215 9.590 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.125 9.461 11.130 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.790 9.694 12.242 1.00 0.00 H new ATOM 0 HD1 TRP A 35 7.306 7.053 11.100 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.402 5.235 12.891 1.00 0.00 H new ATOM 0 HE3 TRP A 35 3.535 8.660 13.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.845 4.595 15.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.794 7.520 15.889 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.943 5.491 16.656 1.00 0.00 H new ATOM 612 N CYS A 36 5.415 6.970 9.090 1.00 0.00 N ATOM 613 CA CYS A 36 5.748 5.591 8.634 1.00 0.00 C ATOM 614 C CYS A 36 6.761 4.918 9.553 1.00 0.00 C ATOM 615 O CYS A 36 7.905 5.317 9.616 1.00 0.00 O ATOM 616 CB CYS A 36 6.363 5.681 7.238 1.00 0.00 C ATOM 617 SG CYS A 36 6.032 4.320 6.093 1.00 0.00 S ATOM 0 H CYS A 36 5.898 7.723 8.600 1.00 0.00 H new ATOM 0 HA CYS A 36 4.831 5.001 8.639 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.013 6.604 6.775 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.443 5.771 7.351 1.00 0.00 H new ATOM 622 N ASN A 37 6.329 3.892 10.240 1.00 0.00 N ATOM 623 CA ASN A 37 7.262 3.190 11.153 1.00 0.00 C ATOM 624 C ASN A 37 8.067 2.146 10.388 1.00 0.00 C ATOM 625 O ASN A 37 9.095 1.691 10.849 1.00 0.00 O ATOM 626 CB ASN A 37 6.440 2.483 12.241 1.00 0.00 C ATOM 627 CG ASN A 37 7.288 1.382 12.882 1.00 0.00 C ATOM 628 OD1 ASN A 37 7.193 0.223 12.526 1.00 0.00 O ATOM 629 ND2 ASN A 37 8.128 1.699 13.829 1.00 0.00 N ATOM 0 H ASN A 37 5.381 3.518 10.206 1.00 0.00 H new ATOM 0 HA ASN A 37 7.948 3.913 11.594 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.124 3.201 12.998 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.535 2.056 11.809 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.700 0.977 14.266 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.212 2.669 14.132 1.00 0.00 H new ATOM 636 N SER A 38 7.584 1.794 9.225 1.00 0.00 N ATOM 637 CA SER A 38 8.300 0.782 8.406 1.00 0.00 C ATOM 638 C SER A 38 7.629 0.620 7.048 1.00 0.00 C ATOM 639 O SER A 38 8.233 0.147 6.104 1.00 0.00 O ATOM 640 CB SER A 38 8.245 -0.569 9.143 1.00 0.00 C ATOM 641 OG SER A 38 6.857 -0.830 9.286 1.00 0.00 O ATOM 0 H SER A 38 6.728 2.164 8.812 1.00 0.00 H new ATOM 0 HA SER A 38 9.330 1.107 8.257 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.741 -1.354 8.573 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.742 -0.515 10.111 1.00 0.00 H new ATOM 0 HG SER A 38 6.731 -1.684 9.750 1.00 0.00 H new ATOM 647 N GLY A 39 6.390 1.017 6.975 1.00 0.00 N ATOM 648 CA GLY A 39 5.651 0.898 5.687 1.00 0.00 C ATOM 649 C GLY A 39 4.179 0.585 5.962 1.00 0.00 C ATOM 650 O GLY A 39 3.435 0.246 5.063 1.00 0.00 O ATOM 0 H GLY A 39 5.858 1.417 7.748 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.736 1.826 5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.092 0.111 5.076 1.00 0.00 H new ATOM 654 N ARG A 40 3.800 0.713 7.209 1.00 0.00 N ATOM 655 CA ARG A 40 2.387 0.434 7.595 1.00 0.00 C ATOM 656 C ARG A 40 1.680 1.713 8.024 1.00 0.00 C ATOM 657 O ARG A 40 0.516 1.696 8.369 1.00 0.00 O ATOM 658 CB ARG A 40 2.402 -0.535 8.789 1.00 0.00 C ATOM 659 CG ARG A 40 3.129 0.129 9.966 1.00 0.00 C ATOM 660 CD ARG A 40 3.669 -0.953 10.905 1.00 0.00 C ATOM 661 NE ARG A 40 2.528 -1.743 11.447 1.00 0.00 N ATOM 662 CZ ARG A 40 2.598 -2.218 12.661 1.00 0.00 C ATOM 663 NH1 ARG A 40 3.760 -2.584 13.129 1.00 0.00 N ATOM 664 NH2 ARG A 40 1.504 -2.309 13.366 1.00 0.00 N ATOM 0 H ARG A 40 4.410 0.999 7.975 1.00 0.00 H new ATOM 0 HA ARG A 40 1.860 0.010 6.741 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.383 -0.795 9.075 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.902 -1.463 8.514 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.947 0.749 9.599 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.447 0.787 10.505 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.358 -1.606 10.369 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.231 -0.497 11.720 1.00 0.00 H new ATOM 0 HE ARG A 40 1.700 -1.911 10.875 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.594 -2.497 12.548 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.834 -2.957 14.075 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.614 -2.012 12.967 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.539 -2.678 14.316 1.00 0.00 H new ATOM 678 N ALA A 41 2.398 2.800 7.994 1.00 0.00 N ATOM 679 CA ALA A 41 1.788 4.088 8.395 1.00 0.00 C ATOM 680 C ALA A 41 1.257 4.012 9.821 1.00 0.00 C ATOM 681 O ALA A 41 0.162 3.542 10.058 1.00 0.00 O ATOM 682 CB ALA A 41 0.621 4.403 7.447 1.00 0.00 C ATOM 0 H ALA A 41 3.376 2.848 7.710 1.00 0.00 H new ATOM 0 HA ALA A 41 2.548 4.868 8.343 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.165 5.350 7.734 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.992 4.474 6.424 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.123 3.609 7.509 1.00 0.00 H new ATOM 688 N GLN A 42 2.050 4.477 10.744 1.00 0.00 N ATOM 689 CA GLN A 42 1.628 4.450 12.165 1.00 0.00 C ATOM 690 C GLN A 42 0.883 5.738 12.482 1.00 0.00 C ATOM 691 O GLN A 42 1.425 6.804 12.303 1.00 0.00 O ATOM 692 CB GLN A 42 2.904 4.373 13.022 1.00 0.00 C ATOM 693 CG GLN A 42 2.777 3.218 14.013 1.00 0.00 C ATOM 694 CD GLN A 42 1.559 3.446 14.910 1.00 0.00 C ATOM 695 OE1 GLN A 42 1.135 4.563 15.129 1.00 0.00 O ATOM 696 NE2 GLN A 42 0.968 2.413 15.449 1.00 0.00 N ATOM 0 H GLN A 42 2.973 4.875 10.572 1.00 0.00 H new ATOM 0 HA GLN A 42 0.977 3.600 12.367 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.776 4.226 12.384 1.00 0.00 H new ATOM 0 HB3 GLN A 42 3.054 5.311 13.556 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.675 2.274 13.477 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.680 3.144 14.619 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.320 1.473 15.269 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.155 2.547 16.050 1.00 0.00 H new ATOM 705 N CYS A 43 -0.352 5.625 12.959 1.00 0.00 N ATOM 706 CA CYS A 43 -1.114 6.874 13.276 1.00 0.00 C ATOM 707 C CYS A 43 -1.720 6.916 14.664 1.00 0.00 C ATOM 708 O CYS A 43 -2.059 5.910 15.255 1.00 0.00 O ATOM 709 CB CYS A 43 -2.260 7.019 12.260 1.00 0.00 C ATOM 710 SG CYS A 43 -1.942 6.533 10.540 1.00 0.00 S ATOM 0 H CYS A 43 -0.842 4.748 13.134 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.389 7.686 13.226 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.104 6.431 12.622 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.575 8.062 12.259 1.00 0.00 H new ATOM 715 N HIS A 44 -1.832 8.131 15.138 1.00 0.00 N ATOM 716 CA HIS A 44 -2.405 8.392 16.476 1.00 0.00 C ATOM 717 C HIS A 44 -3.162 9.705 16.395 1.00 0.00 C ATOM 718 O HIS A 44 -3.012 10.419 15.422 1.00 0.00 O ATOM 719 CB HIS A 44 -1.277 8.485 17.520 1.00 0.00 C ATOM 720 CG HIS A 44 -0.502 9.786 17.375 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.684 9.869 16.996 1.00 0.00 N ATOM 722 CD2 HIS A 44 -0.882 11.070 17.686 1.00 0.00 C ATOM 723 CE1 HIS A 44 1.103 11.062 17.036 1.00 0.00 C ATOM 724 NE2 HIS A 44 0.170 11.911 17.468 1.00 0.00 N ATOM 0 H HIS A 44 -1.540 8.968 14.634 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.074 7.586 16.778 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.699 8.420 18.523 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.599 7.639 17.404 1.00 0.00 H new ATOM 0 HD1 HIS A 44 1.246 9.074 16.692 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.857 11.366 18.045 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.102 11.359 16.753 1.00 0.00 H new ATOM 732 N SER A 45 -3.959 10.022 17.392 1.00 0.00 N ATOM 733 CA SER A 45 -4.713 11.309 17.318 1.00 0.00 C ATOM 734 C SER A 45 -4.583 12.187 18.559 1.00 0.00 C ATOM 735 O SER A 45 -4.906 11.788 19.662 1.00 0.00 O ATOM 736 CB SER A 45 -6.193 10.962 17.124 1.00 0.00 C ATOM 737 OG SER A 45 -6.739 10.994 18.434 1.00 0.00 O ATOM 0 H SER A 45 -4.115 9.461 18.229 1.00 0.00 H new ATOM 0 HA SER A 45 -4.292 11.884 16.493 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.687 11.681 16.470 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.314 9.980 16.667 1.00 0.00 H new ATOM 0 HG SER A 45 -6.044 10.760 19.084 1.00 0.00 H new ATOM 743 N VAL A 46 -4.092 13.379 18.330 1.00 0.00 N ATOM 744 CA VAL A 46 -3.914 14.352 19.439 1.00 0.00 C ATOM 745 C VAL A 46 -4.949 15.496 19.243 1.00 0.00 C ATOM 746 O VAL A 46 -4.863 16.215 18.272 1.00 0.00 O ATOM 747 CB VAL A 46 -2.505 14.972 19.331 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.197 15.741 20.615 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.472 13.867 19.151 1.00 0.00 C ATOM 0 H VAL A 46 -3.806 13.718 17.412 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.045 13.859 20.402 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.469 15.646 18.475 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.203 16.182 20.545 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.935 16.531 20.752 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.233 15.059 21.465 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.478 14.307 19.075 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.506 13.194 20.008 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.692 13.308 18.241 1.00 0.00 H new ATOM 759 N PRO A 47 -5.916 15.667 20.156 1.00 0.00 N ATOM 760 CA PRO A 47 -6.900 16.734 19.986 1.00 0.00 C ATOM 761 C PRO A 47 -6.254 18.105 19.929 1.00 0.00 C ATOM 762 O PRO A 47 -5.065 18.252 20.131 1.00 0.00 O ATOM 763 CB PRO A 47 -7.813 16.650 21.218 1.00 0.00 C ATOM 764 CG PRO A 47 -7.311 15.459 22.090 1.00 0.00 C ATOM 765 CD PRO A 47 -6.078 14.862 21.383 1.00 0.00 C ATOM 0 HA PRO A 47 -7.438 16.607 19.047 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.780 17.581 21.784 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.849 16.496 20.918 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.052 15.799 23.093 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.092 14.707 22.200 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.192 14.923 22.015 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.229 13.809 21.147 1.00 0.00 H new