USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 378 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 31 LYS NZ :NH3+ -104:sc= -0.384 (180deg=-0.851) USER MOD Set 1.2: A 33 LYS NZ :NH3+ -162:sc=-0.00145 (180deg=-0.286) USER MOD Single : A 1 MET CE :methyl -156:sc= -2.33! (180deg=-3.29!) USER MOD Single : A 1 MET N :NH3+ 178:sc= -0.916! (180deg=-1.09!) USER MOD Single : A 2 LYS NZ :NH3+ -159:sc= -5.48! (180deg=-6.85!) USER MOD Single : A 10 CYS SG : rot 129:sc= -6.09! USER MOD Single : A 13 CYS SG : rot 180:sc= -1.66! USER MOD Single : A 16 CYS SG : rot 180:sc= 0.0678 USER MOD Single : A 18 ASN : amide:sc= -9.22! C(o=-9.2!,f=-8.2!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 36 GLN : amide:sc= -2.05! C(o=-2.1!,f=-6.9!) USER MOD Single : A 39 THR OG1 : rot 46:sc= -9.8! USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.198) USER MOD Single : A 50 SER OG : rot 180:sc= -0.247 USER MOD Single : A 51 CYS SG : rot 180:sc= -7.31! USER MOD Single : A 53 THR OG1 : rot -123:sc= -5.55! USER MOD Single : A 57 SER OG : rot -140:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 21.039 6.734 10.298 1.00 0.00 N ATOM 2 CA MET A 1 20.460 6.201 11.567 1.00 0.00 C ATOM 3 C MET A 1 18.980 5.929 11.372 1.00 0.00 C ATOM 4 O MET A 1 18.135 6.754 11.658 1.00 0.00 O ATOM 5 CB MET A 1 20.622 7.203 12.694 1.00 0.00 C ATOM 6 CG MET A 1 21.035 8.582 12.165 1.00 0.00 C ATOM 7 SD MET A 1 21.768 9.546 13.511 1.00 0.00 S ATOM 8 CE MET A 1 20.220 10.149 14.231 1.00 0.00 C ATOM 0 H1 MET A 1 22.046 6.953 10.441 1.00 0.00 H new ATOM 0 H2 MET A 1 20.942 6.022 9.546 1.00 0.00 H new ATOM 0 H3 MET A 1 20.533 7.599 10.022 1.00 0.00 H new ATOM 0 HA MET A 1 20.987 5.282 11.825 1.00 0.00 H new ATOM 0 HB2 MET A 1 19.685 7.289 13.244 1.00 0.00 H new ATOM 0 HB3 MET A 1 21.372 6.842 13.398 1.00 0.00 H new ATOM 0 HG2 MET A 1 21.750 8.472 11.350 1.00 0.00 H new ATOM 0 HG3 MET A 1 20.168 9.103 11.760 1.00 0.00 H new ATOM 0 HE1 MET A 1 20.410 11.070 14.783 1.00 0.00 H new ATOM 0 HE2 MET A 1 19.501 10.344 13.436 1.00 0.00 H new ATOM 0 HE3 MET A 1 19.816 9.397 14.909 1.00 0.00 H new ATOM 20 N LYS A 2 18.678 4.805 10.832 1.00 0.00 N ATOM 21 CA LYS A 2 17.265 4.486 10.521 1.00 0.00 C ATOM 22 C LYS A 2 17.088 2.983 10.291 1.00 0.00 C ATOM 23 O LYS A 2 17.988 2.305 9.838 1.00 0.00 O ATOM 24 CB LYS A 2 16.967 5.199 9.235 1.00 0.00 C ATOM 25 CG LYS A 2 15.838 6.201 9.436 1.00 0.00 C ATOM 26 CD LYS A 2 16.172 7.482 8.666 1.00 0.00 C ATOM 27 CE LYS A 2 17.497 8.062 9.169 1.00 0.00 C ATOM 28 NZ LYS A 2 17.233 9.254 10.023 1.00 0.00 N ATOM 0 H LYS A 2 19.351 4.079 10.586 1.00 0.00 H new ATOM 0 HA LYS A 2 16.609 4.785 11.339 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.860 5.714 8.881 1.00 0.00 H new ATOM 0 HB3 LYS A 2 16.689 4.477 8.467 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.895 5.783 9.083 1.00 0.00 H new ATOM 0 HG3 LYS A 2 15.712 6.420 10.496 1.00 0.00 H new ATOM 0 HD2 LYS A 2 16.240 7.268 7.599 1.00 0.00 H new ATOM 0 HD3 LYS A 2 15.373 8.212 8.794 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.042 7.309 9.738 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.127 8.341 8.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 18.088 9.844 10.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.452 9.807 9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 16.974 8.944 10.981 1.00 0.00 H new ATOM 42 N VAL A 3 15.952 2.459 10.618 1.00 0.00 N ATOM 43 CA VAL A 3 15.713 1.006 10.448 1.00 0.00 C ATOM 44 C VAL A 3 14.217 0.798 10.304 1.00 0.00 C ATOM 45 O VAL A 3 13.742 0.077 9.448 1.00 0.00 O ATOM 46 CB VAL A 3 16.233 0.257 11.686 1.00 0.00 C ATOM 47 CG1 VAL A 3 15.168 0.199 12.789 1.00 0.00 C ATOM 48 CG2 VAL A 3 16.614 -1.170 11.284 1.00 0.00 C ATOM 0 H VAL A 3 15.165 2.981 11.002 1.00 0.00 H new ATOM 0 HA VAL A 3 16.232 0.626 9.568 1.00 0.00 H new ATOM 0 HB VAL A 3 17.101 0.792 12.072 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.566 -0.337 13.651 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.896 1.212 13.085 1.00 0.00 H new ATOM 0 HG13 VAL A 3 14.285 -0.320 12.415 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.984 -1.708 12.157 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.738 -1.682 10.887 1.00 0.00 H new ATOM 0 HG23 VAL A 3 17.392 -1.138 10.521 1.00 0.00 H new ATOM 58 N ARG A 4 13.474 1.449 11.156 1.00 0.00 N ATOM 59 CA ARG A 4 11.993 1.325 11.103 1.00 0.00 C ATOM 60 C ARG A 4 11.387 2.692 10.784 1.00 0.00 C ATOM 61 O ARG A 4 11.801 3.709 11.317 1.00 0.00 O ATOM 62 CB ARG A 4 11.467 0.830 12.453 1.00 0.00 C ATOM 63 CG ARG A 4 12.189 1.567 13.582 1.00 0.00 C ATOM 64 CD ARG A 4 11.182 1.947 14.670 1.00 0.00 C ATOM 65 NE ARG A 4 11.738 1.598 16.008 1.00 0.00 N ATOM 66 CZ ARG A 4 12.279 0.427 16.205 1.00 0.00 C ATOM 67 NH1 ARG A 4 11.855 -0.608 15.532 1.00 0.00 N ATOM 68 NH2 ARG A 4 13.241 0.291 17.076 1.00 0.00 N ATOM 0 H ARG A 4 13.831 2.063 11.888 1.00 0.00 H new ATOM 0 HA ARG A 4 11.713 0.610 10.329 1.00 0.00 H new ATOM 0 HB2 ARG A 4 10.393 1.001 12.522 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.626 -0.244 12.546 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.972 0.935 14.001 1.00 0.00 H new ATOM 0 HG3 ARG A 4 12.676 2.462 13.194 1.00 0.00 H new ATOM 0 HD2 ARG A 4 10.965 3.014 14.622 1.00 0.00 H new ATOM 0 HD3 ARG A 4 10.240 1.422 14.508 1.00 0.00 H new ATOM 0 HE ARG A 4 11.696 2.275 16.770 1.00 0.00 H new ATOM 0 HH11 ARG A 4 11.102 -0.501 14.853 1.00 0.00 H new ATOM 0 HH12 ARG A 4 12.277 -1.524 15.685 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.570 1.100 17.603 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.664 -0.624 17.230 1.00 0.00 H new ATOM 82 N VAL A 5 10.412 2.722 9.915 1.00 0.00 N ATOM 83 CA VAL A 5 9.775 4.017 9.551 1.00 0.00 C ATOM 84 C VAL A 5 8.437 4.149 10.282 1.00 0.00 C ATOM 85 O VAL A 5 7.524 3.376 10.070 1.00 0.00 O ATOM 86 CB VAL A 5 9.541 4.065 8.037 1.00 0.00 C ATOM 87 CG1 VAL A 5 10.806 3.607 7.311 1.00 0.00 C ATOM 88 CG2 VAL A 5 8.382 3.137 7.666 1.00 0.00 C ATOM 0 H VAL A 5 10.030 1.903 9.442 1.00 0.00 H new ATOM 0 HA VAL A 5 10.429 4.839 9.841 1.00 0.00 H new ATOM 0 HB VAL A 5 9.298 5.086 7.742 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.640 3.641 6.234 1.00 0.00 H new ATOM 0 HG12 VAL A 5 11.634 4.266 7.572 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.047 2.587 7.609 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.218 3.173 6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.624 2.116 7.962 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.478 3.460 8.182 1.00 0.00 H new ATOM 98 N ASP A 6 8.311 5.122 11.141 1.00 0.00 N ATOM 99 CA ASP A 6 7.031 5.294 11.879 1.00 0.00 C ATOM 100 C ASP A 6 6.109 6.222 11.080 1.00 0.00 C ATOM 101 O ASP A 6 6.096 7.422 11.271 1.00 0.00 O ATOM 102 CB ASP A 6 7.319 5.899 13.253 1.00 0.00 C ATOM 103 CG ASP A 6 6.163 5.585 14.204 1.00 0.00 C ATOM 104 OD1 ASP A 6 5.162 5.067 13.737 1.00 0.00 O ATOM 105 OD2 ASP A 6 6.298 5.870 15.382 1.00 0.00 O ATOM 0 H ASP A 6 9.037 5.803 11.363 1.00 0.00 H new ATOM 0 HA ASP A 6 6.543 4.328 12.008 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.250 5.496 13.651 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.449 6.978 13.167 1.00 0.00 H new ATOM 110 N ALA A 7 5.345 5.668 10.175 1.00 0.00 N ATOM 111 CA ALA A 7 4.427 6.497 9.345 1.00 0.00 C ATOM 112 C ALA A 7 3.153 6.809 10.125 1.00 0.00 C ATOM 113 O ALA A 7 2.842 7.949 10.409 1.00 0.00 O ATOM 114 CB ALA A 7 4.053 5.705 8.097 1.00 0.00 C ATOM 0 H ALA A 7 5.319 4.668 9.975 1.00 0.00 H new ATOM 0 HA ALA A 7 4.923 7.430 9.078 1.00 0.00 H new ATOM 0 HB1 ALA A 7 3.380 6.298 7.478 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.955 5.470 7.531 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.556 4.780 8.389 1.00 0.00 H new ATOM 120 N ASP A 8 2.409 5.798 10.465 1.00 0.00 N ATOM 121 CA ASP A 8 1.149 6.009 11.221 1.00 0.00 C ATOM 122 C ASP A 8 1.400 7.004 12.348 1.00 0.00 C ATOM 123 O ASP A 8 0.506 7.693 12.796 1.00 0.00 O ATOM 124 CB ASP A 8 0.693 4.679 11.816 1.00 0.00 C ATOM 125 CG ASP A 8 1.912 3.890 12.294 1.00 0.00 C ATOM 126 OD1 ASP A 8 2.363 4.145 13.398 1.00 0.00 O ATOM 127 OD2 ASP A 8 2.374 3.042 11.547 1.00 0.00 O ATOM 0 H ASP A 8 2.623 4.824 10.249 1.00 0.00 H new ATOM 0 HA ASP A 8 0.379 6.397 10.554 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.011 4.855 12.648 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.144 4.104 11.070 1.00 0.00 H new ATOM 132 N ALA A 9 2.611 7.076 12.811 1.00 0.00 N ATOM 133 CA ALA A 9 2.930 8.017 13.914 1.00 0.00 C ATOM 134 C ALA A 9 3.142 9.424 13.349 1.00 0.00 C ATOM 135 O ALA A 9 2.693 10.402 13.912 1.00 0.00 O ATOM 136 CB ALA A 9 4.202 7.544 14.609 1.00 0.00 C ATOM 0 H ALA A 9 3.397 6.522 12.472 1.00 0.00 H new ATOM 0 HA ALA A 9 2.106 8.044 14.627 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.448 8.227 15.422 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.046 6.543 15.011 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.022 7.524 13.892 1.00 0.00 H new ATOM 142 N CYS A 10 3.826 9.535 12.242 1.00 0.00 N ATOM 143 CA CYS A 10 4.067 10.882 11.649 1.00 0.00 C ATOM 144 C CYS A 10 2.777 11.699 11.694 1.00 0.00 C ATOM 145 O CYS A 10 1.688 11.160 11.641 1.00 0.00 O ATOM 146 CB CYS A 10 4.534 10.729 10.201 1.00 0.00 C ATOM 147 SG CYS A 10 4.574 12.355 9.411 1.00 0.00 S ATOM 0 H CYS A 10 4.227 8.753 11.724 1.00 0.00 H new ATOM 0 HA CYS A 10 4.838 11.398 12.221 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.524 10.274 10.172 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.862 10.065 9.658 1.00 0.00 H new ATOM 0 HG CYS A 10 5.733 12.536 8.850 1.00 0.00 H new ATOM 152 N ILE A 11 2.884 12.997 11.804 1.00 0.00 N ATOM 153 CA ILE A 11 1.652 13.836 11.863 1.00 0.00 C ATOM 154 C ILE A 11 1.784 15.030 10.914 1.00 0.00 C ATOM 155 O ILE A 11 1.368 16.127 11.228 1.00 0.00 O ATOM 156 CB ILE A 11 1.455 14.346 13.291 1.00 0.00 C ATOM 157 CG1 ILE A 11 0.168 15.170 13.366 1.00 0.00 C ATOM 158 CG2 ILE A 11 2.644 15.223 13.688 1.00 0.00 C ATOM 159 CD1 ILE A 11 -0.698 14.663 14.521 1.00 0.00 C ATOM 0 H ILE A 11 3.765 13.509 11.855 1.00 0.00 H new ATOM 0 HA ILE A 11 0.795 13.233 11.563 1.00 0.00 H new ATOM 0 HB ILE A 11 1.384 13.498 13.972 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.406 16.224 13.512 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.380 15.094 12.427 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.504 15.587 14.706 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.562 14.637 13.635 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.715 16.071 13.006 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.615 15.251 14.574 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.948 13.615 14.356 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.149 14.762 15.458 1.00 0.00 H new ATOM 171 N GLY A 12 2.354 14.817 9.753 1.00 0.00 N ATOM 172 CA GLY A 12 2.519 15.929 8.768 1.00 0.00 C ATOM 173 C GLY A 12 2.822 17.234 9.506 1.00 0.00 C ATOM 174 O GLY A 12 2.011 18.137 9.542 1.00 0.00 O ATOM 0 H GLY A 12 2.714 13.914 9.444 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.327 15.696 8.075 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.612 16.039 8.174 1.00 0.00 H new ATOM 178 N CYS A 13 3.974 17.339 10.111 1.00 0.00 N ATOM 179 CA CYS A 13 4.299 18.587 10.853 1.00 0.00 C ATOM 180 C CYS A 13 5.276 19.448 10.040 1.00 0.00 C ATOM 181 O CYS A 13 5.070 20.635 9.877 1.00 0.00 O ATOM 182 CB CYS A 13 4.871 18.224 12.235 1.00 0.00 C ATOM 183 SG CYS A 13 6.649 17.903 12.145 1.00 0.00 S ATOM 0 H CYS A 13 4.698 16.620 10.123 1.00 0.00 H new ATOM 0 HA CYS A 13 3.394 19.176 11.002 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.681 19.038 12.935 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.359 17.343 12.623 1.00 0.00 H new ATOM 0 HG CYS A 13 7.096 17.603 13.328 1.00 0.00 H new ATOM 188 N GLY A 14 6.324 18.874 9.514 1.00 0.00 N ATOM 189 CA GLY A 14 7.279 19.678 8.706 1.00 0.00 C ATOM 190 C GLY A 14 8.589 19.840 9.467 1.00 0.00 C ATOM 191 O GLY A 14 9.160 20.912 9.521 1.00 0.00 O ATOM 0 H GLY A 14 6.558 17.886 9.610 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.462 19.189 7.749 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.851 20.656 8.488 1.00 0.00 H new ATOM 195 N VAL A 15 9.076 18.782 10.047 1.00 0.00 N ATOM 196 CA VAL A 15 10.357 18.879 10.793 1.00 0.00 C ATOM 197 C VAL A 15 11.449 18.115 10.018 1.00 0.00 C ATOM 198 O VAL A 15 12.608 18.131 10.382 1.00 0.00 O ATOM 199 CB VAL A 15 10.174 18.314 12.214 1.00 0.00 C ATOM 200 CG1 VAL A 15 11.470 17.661 12.711 1.00 0.00 C ATOM 201 CG2 VAL A 15 9.800 19.458 13.160 1.00 0.00 C ATOM 0 H VAL A 15 8.644 17.858 10.037 1.00 0.00 H new ATOM 0 HA VAL A 15 10.663 19.921 10.885 1.00 0.00 H new ATOM 0 HB VAL A 15 9.387 17.561 12.193 1.00 0.00 H new ATOM 0 HG11 VAL A 15 11.317 17.269 13.717 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.747 16.846 12.042 1.00 0.00 H new ATOM 0 HG13 VAL A 15 12.268 18.403 12.728 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.668 19.067 14.169 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.595 20.204 13.161 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.870 19.918 12.825 1.00 0.00 H new ATOM 211 N CYS A 16 11.087 17.442 8.953 1.00 0.00 N ATOM 212 CA CYS A 16 12.108 16.684 8.164 1.00 0.00 C ATOM 213 C CYS A 16 12.463 17.449 6.882 1.00 0.00 C ATOM 214 O CYS A 16 13.626 17.705 6.605 1.00 0.00 O ATOM 215 CB CYS A 16 11.563 15.290 7.812 1.00 0.00 C ATOM 216 SG CYS A 16 9.847 15.393 7.239 1.00 0.00 S ATOM 0 H CYS A 16 10.133 17.385 8.597 1.00 0.00 H new ATOM 0 HA CYS A 16 13.010 16.574 8.766 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.183 14.838 7.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.621 14.641 8.686 1.00 0.00 H new ATOM 0 HG CYS A 16 9.415 14.202 6.947 1.00 0.00 H new ATOM 221 N GLU A 17 11.484 17.821 6.102 1.00 0.00 N ATOM 222 CA GLU A 17 11.781 18.573 4.852 1.00 0.00 C ATOM 223 C GLU A 17 12.776 19.685 5.174 1.00 0.00 C ATOM 224 O GLU A 17 13.723 19.914 4.448 1.00 0.00 O ATOM 225 CB GLU A 17 10.490 19.180 4.297 1.00 0.00 C ATOM 226 CG GLU A 17 9.588 19.617 5.454 1.00 0.00 C ATOM 227 CD GLU A 17 9.186 21.081 5.261 1.00 0.00 C ATOM 228 OE1 GLU A 17 9.406 21.599 4.179 1.00 0.00 O ATOM 229 OE2 GLU A 17 8.664 21.659 6.201 1.00 0.00 O ATOM 0 H GLU A 17 10.496 17.637 6.276 1.00 0.00 H new ATOM 0 HA GLU A 17 12.205 17.901 4.106 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.722 20.034 3.661 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.972 18.451 3.674 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.700 18.987 5.495 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.110 19.494 6.403 1.00 0.00 H new ATOM 236 N ASN A 18 12.580 20.369 6.268 1.00 0.00 N ATOM 237 CA ASN A 18 13.526 21.453 6.644 1.00 0.00 C ATOM 238 C ASN A 18 14.882 20.826 6.959 1.00 0.00 C ATOM 239 O ASN A 18 15.914 21.280 6.507 1.00 0.00 O ATOM 240 CB ASN A 18 13.003 22.193 7.880 1.00 0.00 C ATOM 241 CG ASN A 18 13.234 21.354 9.136 1.00 0.00 C ATOM 242 OD1 ASN A 18 14.339 21.287 9.635 1.00 0.00 O ATOM 243 ND2 ASN A 18 12.241 20.706 9.673 1.00 0.00 N ATOM 0 H ASN A 18 11.806 20.223 6.916 1.00 0.00 H new ATOM 0 HA ASN A 18 13.622 22.163 5.823 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.508 23.154 7.978 1.00 0.00 H new ATOM 0 HB3 ASN A 18 11.940 22.402 7.764 1.00 0.00 H new ATOM 0 HD21 ASN A 18 12.392 20.144 10.511 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.312 20.760 9.256 1.00 0.00 H new ATOM 250 N LEU A 19 14.877 19.773 7.727 1.00 0.00 N ATOM 251 CA LEU A 19 16.146 19.094 8.072 1.00 0.00 C ATOM 252 C LEU A 19 16.985 18.903 6.818 1.00 0.00 C ATOM 253 O LEU A 19 17.903 19.649 6.541 1.00 0.00 O ATOM 254 CB LEU A 19 15.845 17.726 8.642 1.00 0.00 C ATOM 255 CG LEU A 19 15.689 17.786 10.157 1.00 0.00 C ATOM 256 CD1 LEU A 19 15.864 16.376 10.691 1.00 0.00 C ATOM 257 CD2 LEU A 19 16.762 18.673 10.790 1.00 0.00 C ATOM 0 H LEU A 19 14.039 19.354 8.131 1.00 0.00 H new ATOM 0 HA LEU A 19 16.684 19.703 8.798 1.00 0.00 H new ATOM 0 HB2 LEU A 19 14.931 17.335 8.194 1.00 0.00 H new ATOM 0 HB3 LEU A 19 16.648 17.036 8.383 1.00 0.00 H new ATOM 0 HG LEU A 19 14.710 18.199 10.400 1.00 0.00 H new ATOM 0 HD11 LEU A 19 15.758 16.382 11.776 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.105 15.725 10.256 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.854 16.007 10.425 1.00 0.00 H new ATOM 0 HD21 LEU A 19 16.624 18.696 11.871 1.00 0.00 H new ATOM 0 HD22 LEU A 19 17.749 18.272 10.558 1.00 0.00 H new ATOM 0 HD23 LEU A 19 16.679 19.684 10.392 1.00 0.00 H new ATOM 269 N CYS A 20 16.687 17.876 6.074 1.00 0.00 N ATOM 270 CA CYS A 20 17.452 17.579 4.866 1.00 0.00 C ATOM 271 C CYS A 20 16.545 16.799 3.888 1.00 0.00 C ATOM 272 O CYS A 20 15.761 15.964 4.293 1.00 0.00 O ATOM 273 CB CYS A 20 18.663 16.734 5.258 1.00 0.00 C ATOM 274 SG CYS A 20 20.169 17.737 5.198 1.00 0.00 S ATOM 0 H CYS A 20 15.926 17.225 6.269 1.00 0.00 H new ATOM 0 HA CYS A 20 17.793 18.495 4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.525 16.331 6.261 1.00 0.00 H new ATOM 0 HB3 CYS A 20 18.756 15.883 4.583 1.00 0.00 H new ATOM 279 N PRO A 21 16.696 17.100 2.638 1.00 0.00 N ATOM 280 CA PRO A 21 15.939 16.467 1.532 1.00 0.00 C ATOM 281 C PRO A 21 16.379 15.012 1.319 1.00 0.00 C ATOM 282 O PRO A 21 15.724 14.249 0.637 1.00 0.00 O ATOM 283 CB PRO A 21 16.353 17.302 0.317 1.00 0.00 C ATOM 284 CG PRO A 21 17.708 17.941 0.702 1.00 0.00 C ATOM 285 CD PRO A 21 17.657 18.110 2.211 1.00 0.00 C ATOM 0 HA PRO A 21 14.865 16.442 1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 21 16.450 16.680 -0.573 1.00 0.00 H new ATOM 0 HB3 PRO A 21 15.608 18.065 0.092 1.00 0.00 H new ATOM 0 HG2 PRO A 21 18.542 17.304 0.405 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.846 18.900 0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 21 18.635 17.950 2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 21 17.335 19.113 2.491 1.00 0.00 H new ATOM 293 N ASP A 22 17.499 14.637 1.866 1.00 0.00 N ATOM 294 CA ASP A 22 18.008 13.251 1.664 1.00 0.00 C ATOM 295 C ASP A 22 17.107 12.220 2.322 1.00 0.00 C ATOM 296 O ASP A 22 16.638 11.294 1.691 1.00 0.00 O ATOM 297 CB ASP A 22 19.412 13.144 2.255 1.00 0.00 C ATOM 298 CG ASP A 22 20.355 12.526 1.221 1.00 0.00 C ATOM 299 OD1 ASP A 22 19.862 11.893 0.302 1.00 0.00 O ATOM 300 OD2 ASP A 22 21.554 12.697 1.365 1.00 0.00 O ATOM 0 H ASP A 22 18.088 15.233 2.448 1.00 0.00 H new ATOM 0 HA ASP A 22 18.025 13.048 0.593 1.00 0.00 H new ATOM 0 HB2 ASP A 22 19.771 14.131 2.547 1.00 0.00 H new ATOM 0 HB3 ASP A 22 19.393 12.532 3.157 1.00 0.00 H new ATOM 305 N VAL A 23 16.911 12.338 3.587 1.00 0.00 N ATOM 306 CA VAL A 23 16.097 11.332 4.307 1.00 0.00 C ATOM 307 C VAL A 23 14.960 12.005 5.051 1.00 0.00 C ATOM 308 O VAL A 23 14.047 11.362 5.527 1.00 0.00 O ATOM 309 CB VAL A 23 17.039 10.673 5.284 1.00 0.00 C ATOM 310 CG1 VAL A 23 17.533 11.753 6.212 1.00 0.00 C ATOM 311 CG2 VAL A 23 16.351 9.558 6.081 1.00 0.00 C ATOM 0 H VAL A 23 17.280 13.093 4.165 1.00 0.00 H new ATOM 0 HA VAL A 23 15.651 10.611 3.622 1.00 0.00 H new ATOM 0 HB VAL A 23 17.862 10.202 4.746 1.00 0.00 H new ATOM 0 HG11 VAL A 23 18.220 11.321 6.939 1.00 0.00 H new ATOM 0 HG12 VAL A 23 18.050 12.520 5.635 1.00 0.00 H new ATOM 0 HG13 VAL A 23 16.687 12.200 6.734 1.00 0.00 H new ATOM 0 HG21 VAL A 23 17.065 9.111 6.772 1.00 0.00 H new ATOM 0 HG22 VAL A 23 15.515 9.975 6.643 1.00 0.00 H new ATOM 0 HG23 VAL A 23 15.983 8.795 5.395 1.00 0.00 H new ATOM 321 N PHE A 24 15.010 13.290 5.163 1.00 0.00 N ATOM 322 CA PHE A 24 13.930 13.992 5.888 1.00 0.00 C ATOM 323 C PHE A 24 13.039 14.754 4.902 1.00 0.00 C ATOM 324 O PHE A 24 13.112 15.962 4.792 1.00 0.00 O ATOM 325 CB PHE A 24 14.534 14.977 6.885 1.00 0.00 C ATOM 326 CG PHE A 24 15.857 14.468 7.397 1.00 0.00 C ATOM 327 CD1 PHE A 24 17.031 14.705 6.673 1.00 0.00 C ATOM 328 CD2 PHE A 24 15.929 13.789 8.621 1.00 0.00 C ATOM 329 CE1 PHE A 24 18.242 14.275 7.161 1.00 0.00 C ATOM 330 CE2 PHE A 24 17.149 13.368 9.102 1.00 0.00 C ATOM 331 CZ PHE A 24 18.307 13.614 8.369 1.00 0.00 C ATOM 0 H PHE A 24 15.748 13.885 4.787 1.00 0.00 H new ATOM 0 HA PHE A 24 13.328 13.254 6.419 1.00 0.00 H new ATOM 0 HB2 PHE A 24 14.671 15.947 6.408 1.00 0.00 H new ATOM 0 HB3 PHE A 24 13.848 15.126 7.719 1.00 0.00 H new ATOM 0 HD1 PHE A 24 16.985 15.227 5.729 1.00 0.00 H new ATOM 0 HD2 PHE A 24 15.029 13.596 9.186 1.00 0.00 H new ATOM 0 HE1 PHE A 24 19.145 14.455 6.597 1.00 0.00 H new ATOM 0 HE2 PHE A 24 17.207 12.848 10.047 1.00 0.00 H new ATOM 0 HZ PHE A 24 19.263 13.285 8.749 1.00 0.00 H new ATOM 341 N GLN A 25 12.188 14.063 4.192 1.00 0.00 N ATOM 342 CA GLN A 25 11.292 14.746 3.234 1.00 0.00 C ATOM 343 C GLN A 25 9.954 14.006 3.198 1.00 0.00 C ATOM 344 O GLN A 25 9.566 13.360 4.152 1.00 0.00 O ATOM 345 CB GLN A 25 11.940 14.736 1.852 1.00 0.00 C ATOM 346 CG GLN A 25 12.077 16.175 1.351 1.00 0.00 C ATOM 347 CD GLN A 25 12.521 16.168 -0.113 1.00 0.00 C ATOM 348 OE1 GLN A 25 12.525 15.135 -0.755 1.00 0.00 O ATOM 349 NE2 GLN A 25 12.898 17.285 -0.674 1.00 0.00 N ATOM 0 H GLN A 25 12.080 13.050 4.240 1.00 0.00 H new ATOM 0 HA GLN A 25 11.123 15.779 3.539 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.919 14.260 1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.335 14.152 1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.126 16.698 1.451 1.00 0.00 H new ATOM 0 HG3 GLN A 25 12.803 16.715 1.959 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.895 18.152 -0.137 1.00 0.00 H new ATOM 0 HE22 GLN A 25 13.195 17.291 -1.650 1.00 0.00 H new ATOM 415 N LYS A 31 1.898 11.911 3.498 1.00 0.00 N ATOM 416 CA LYS A 31 2.576 11.140 4.579 1.00 0.00 C ATOM 417 C LYS A 31 4.022 11.620 4.708 1.00 0.00 C ATOM 418 O LYS A 31 4.694 11.863 3.725 1.00 0.00 O ATOM 419 CB LYS A 31 2.559 9.650 4.233 1.00 0.00 C ATOM 420 CG LYS A 31 3.113 8.844 5.409 1.00 0.00 C ATOM 421 CD LYS A 31 4.363 8.083 4.963 1.00 0.00 C ATOM 422 CE LYS A 31 3.955 6.733 4.372 1.00 0.00 C ATOM 423 NZ LYS A 31 4.577 6.572 3.026 1.00 0.00 N ATOM 0 HA LYS A 31 2.054 11.296 5.523 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.542 9.330 4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.156 9.467 3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.356 9.510 6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.359 8.145 5.772 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.911 8.665 4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.032 7.934 5.810 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.273 5.925 5.030 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.870 6.672 4.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.858 6.727 2.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.344 7.266 2.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 4.964 5.611 2.935 1.00 0.00 H new ATOM 437 N ALA A 32 4.507 11.770 5.910 1.00 0.00 N ATOM 438 CA ALA A 32 5.908 12.246 6.088 1.00 0.00 C ATOM 439 C ALA A 32 6.709 11.227 6.901 1.00 0.00 C ATOM 440 O ALA A 32 6.718 11.255 8.114 1.00 0.00 O ATOM 441 CB ALA A 32 5.898 13.588 6.824 1.00 0.00 C ATOM 0 H ALA A 32 3.996 11.584 6.773 1.00 0.00 H new ATOM 0 HA ALA A 32 6.372 12.365 5.109 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.922 13.938 6.956 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.336 14.318 6.241 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.429 13.464 7.800 1.00 0.00 H new ATOM 447 N LYS A 33 7.394 10.336 6.240 1.00 0.00 N ATOM 448 CA LYS A 33 8.209 9.327 6.974 1.00 0.00 C ATOM 449 C LYS A 33 9.658 9.427 6.498 1.00 0.00 C ATOM 450 O LYS A 33 10.101 10.467 6.054 1.00 0.00 O ATOM 451 CB LYS A 33 7.670 7.923 6.697 1.00 0.00 C ATOM 452 CG LYS A 33 7.839 7.589 5.213 1.00 0.00 C ATOM 453 CD LYS A 33 7.438 6.131 4.972 1.00 0.00 C ATOM 454 CE LYS A 33 8.306 5.539 3.860 1.00 0.00 C ATOM 455 NZ LYS A 33 8.180 6.376 2.633 1.00 0.00 N ATOM 0 H LYS A 33 7.425 10.263 5.223 1.00 0.00 H new ATOM 0 HA LYS A 33 8.156 9.518 8.046 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.201 7.192 7.307 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.618 7.866 6.975 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.222 8.252 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.873 7.749 4.908 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.559 5.553 5.888 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.385 6.073 4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.347 5.498 4.180 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.997 4.515 3.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.506 5.834 1.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.185 6.647 2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.761 7.232 2.736 1.00 0.00 H new ATOM 469 N VAL A 34 10.403 8.360 6.576 1.00 0.00 N ATOM 470 CA VAL A 34 11.817 8.423 6.114 1.00 0.00 C ATOM 471 C VAL A 34 11.892 8.074 4.633 1.00 0.00 C ATOM 472 O VAL A 34 11.251 7.156 4.162 1.00 0.00 O ATOM 473 CB VAL A 34 12.680 7.441 6.893 1.00 0.00 C ATOM 474 CG1 VAL A 34 12.317 6.018 6.512 1.00 0.00 C ATOM 475 CG2 VAL A 34 14.130 7.674 6.519 1.00 0.00 C ATOM 0 H VAL A 34 10.098 7.456 6.936 1.00 0.00 H new ATOM 0 HA VAL A 34 12.185 9.435 6.280 1.00 0.00 H new ATOM 0 HB VAL A 34 12.521 7.588 7.961 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.939 5.321 7.074 1.00 0.00 H new ATOM 0 HG12 VAL A 34 11.268 5.836 6.744 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.483 5.873 5.444 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.764 6.978 7.069 1.00 0.00 H new ATOM 0 HG22 VAL A 34 14.260 7.515 5.448 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.411 8.697 6.771 1.00 0.00 H new ATOM 485 N LEU A 35 12.682 8.800 3.901 1.00 0.00 N ATOM 486 CA LEU A 35 12.838 8.541 2.466 1.00 0.00 C ATOM 487 C LEU A 35 14.174 7.837 2.294 1.00 0.00 C ATOM 488 O LEU A 35 14.364 6.990 1.444 1.00 0.00 O ATOM 489 CB LEU A 35 12.827 9.914 1.808 1.00 0.00 C ATOM 490 CG LEU A 35 14.213 10.311 1.327 1.00 0.00 C ATOM 491 CD1 LEU A 35 14.575 9.495 0.090 1.00 0.00 C ATOM 492 CD2 LEU A 35 14.213 11.802 1.003 1.00 0.00 C ATOM 0 H LEU A 35 13.236 9.580 4.255 1.00 0.00 H new ATOM 0 HA LEU A 35 12.061 7.916 2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 35 12.136 9.910 0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.460 10.656 2.517 1.00 0.00 H new ATOM 0 HG LEU A 35 14.953 10.112 2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 35 15.569 9.779 -0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 35 14.567 8.434 0.339 1.00 0.00 H new ATOM 0 HD13 LEU A 35 13.848 9.688 -0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.203 12.099 0.657 1.00 0.00 H new ATOM 0 HD22 LEU A 35 13.479 12.005 0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 35 13.957 12.369 1.898 1.00 0.00 H new ATOM 504 N GLN A 36 15.095 8.207 3.130 1.00 0.00 N ATOM 505 CA GLN A 36 16.454 7.593 3.079 1.00 0.00 C ATOM 506 C GLN A 36 16.644 6.679 4.293 1.00 0.00 C ATOM 507 O GLN A 36 16.283 7.030 5.393 1.00 0.00 O ATOM 508 CB GLN A 36 17.541 8.674 3.094 1.00 0.00 C ATOM 509 CG GLN A 36 18.376 8.571 1.826 1.00 0.00 C ATOM 510 CD GLN A 36 19.816 8.205 2.185 1.00 0.00 C ATOM 511 OE1 GLN A 36 20.133 7.047 2.368 1.00 0.00 O ATOM 512 NE2 GLN A 36 20.708 9.151 2.296 1.00 0.00 N ATOM 0 H GLN A 36 14.969 8.914 3.854 1.00 0.00 H new ATOM 0 HA GLN A 36 16.540 7.020 2.156 1.00 0.00 H new ATOM 0 HB2 GLN A 36 17.086 9.662 3.163 1.00 0.00 H new ATOM 0 HB3 GLN A 36 18.176 8.554 3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 36 17.954 7.817 1.162 1.00 0.00 H new ATOM 0 HG3 GLN A 36 18.355 9.518 1.287 1.00 0.00 H new ATOM 0 HE21 GLN A 36 20.442 10.124 2.142 1.00 0.00 H new ATOM 0 HE22 GLN A 36 21.671 8.918 2.536 1.00 0.00 H new ATOM 521 N PRO A 37 17.210 5.532 4.056 1.00 0.00 N ATOM 522 CA PRO A 37 17.459 4.537 5.107 1.00 0.00 C ATOM 523 C PRO A 37 18.684 4.913 5.920 1.00 0.00 C ATOM 524 O PRO A 37 18.588 5.351 7.047 1.00 0.00 O ATOM 525 CB PRO A 37 17.725 3.249 4.328 1.00 0.00 C ATOM 526 CG PRO A 37 18.173 3.684 2.912 1.00 0.00 C ATOM 527 CD PRO A 37 17.665 5.124 2.719 1.00 0.00 C ATOM 0 HA PRO A 37 16.631 4.453 5.811 1.00 0.00 H new ATOM 0 HB2 PRO A 37 18.497 2.653 4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 37 16.828 2.631 4.280 1.00 0.00 H new ATOM 0 HG2 PRO A 37 19.258 3.639 2.817 1.00 0.00 H new ATOM 0 HG3 PRO A 37 17.759 3.021 2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 37 18.455 5.778 2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 37 16.853 5.165 1.993 1.00 0.00 H new ATOM 535 N GLU A 38 19.833 4.742 5.355 1.00 0.00 N ATOM 536 CA GLU A 38 21.066 5.085 6.095 1.00 0.00 C ATOM 537 C GLU A 38 21.426 6.549 5.853 1.00 0.00 C ATOM 538 O GLU A 38 22.526 6.861 5.443 1.00 0.00 O ATOM 539 CB GLU A 38 22.212 4.186 5.629 1.00 0.00 C ATOM 540 CG GLU A 38 22.060 2.800 6.259 1.00 0.00 C ATOM 541 CD GLU A 38 22.417 2.872 7.745 1.00 0.00 C ATOM 542 OE1 GLU A 38 21.616 3.395 8.502 1.00 0.00 O ATOM 543 OE2 GLU A 38 23.486 2.404 8.101 1.00 0.00 O ATOM 0 H GLU A 38 19.974 4.379 4.412 1.00 0.00 H new ATOM 0 HA GLU A 38 20.899 4.931 7.161 1.00 0.00 H new ATOM 0 HB2 GLU A 38 22.207 4.106 4.542 1.00 0.00 H new ATOM 0 HB3 GLU A 38 23.170 4.623 5.912 1.00 0.00 H new ATOM 0 HG2 GLU A 38 21.037 2.444 6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.709 2.086 5.753 1.00 0.00 H new ATOM 550 N THR A 39 20.536 7.464 6.153 1.00 0.00 N ATOM 551 CA THR A 39 20.910 8.901 5.976 1.00 0.00 C ATOM 552 C THR A 39 22.192 9.150 6.777 1.00 0.00 C ATOM 553 O THR A 39 22.192 9.177 7.992 1.00 0.00 O ATOM 554 CB THR A 39 19.787 9.827 6.466 1.00 0.00 C ATOM 555 OG1 THR A 39 19.998 11.130 5.944 1.00 0.00 O ATOM 556 CG2 THR A 39 19.784 9.888 7.995 1.00 0.00 C ATOM 0 H THR A 39 19.594 7.286 6.502 1.00 0.00 H new ATOM 0 HA THR A 39 21.069 9.116 4.919 1.00 0.00 H new ATOM 0 HB THR A 39 18.827 9.439 6.124 1.00 0.00 H new ATOM 0 HG1 THR A 39 20.216 11.069 4.991 1.00 0.00 H new ATOM 0 HG21 THR A 39 18.984 10.547 8.331 1.00 0.00 H new ATOM 0 HG22 THR A 39 19.624 8.888 8.399 1.00 0.00 H new ATOM 0 HG23 THR A 39 20.742 10.272 8.346 1.00 0.00 H new ATOM 564 N ASP A 40 23.289 9.332 6.101 1.00 0.00 N ATOM 565 CA ASP A 40 24.564 9.585 6.819 1.00 0.00 C ATOM 566 C ASP A 40 24.698 11.085 7.040 1.00 0.00 C ATOM 567 O ASP A 40 25.425 11.537 7.902 1.00 0.00 O ATOM 568 CB ASP A 40 25.735 9.077 5.994 1.00 0.00 C ATOM 569 CG ASP A 40 26.529 8.053 6.808 1.00 0.00 C ATOM 570 OD1 ASP A 40 27.028 8.421 7.857 1.00 0.00 O ATOM 571 OD2 ASP A 40 26.622 6.920 6.367 1.00 0.00 O ATOM 0 H ASP A 40 23.357 9.316 5.083 1.00 0.00 H new ATOM 0 HA ASP A 40 24.564 9.063 7.776 1.00 0.00 H new ATOM 0 HB2 ASP A 40 25.373 8.622 5.072 1.00 0.00 H new ATOM 0 HB3 ASP A 40 26.379 9.908 5.708 1.00 0.00 H new ATOM 576 N LEU A 41 23.992 11.858 6.263 1.00 0.00 N ATOM 577 CA LEU A 41 24.061 13.333 6.416 1.00 0.00 C ATOM 578 C LEU A 41 24.055 13.698 7.904 1.00 0.00 C ATOM 579 O LEU A 41 23.665 12.907 8.739 1.00 0.00 O ATOM 580 CB LEU A 41 22.860 13.997 5.716 1.00 0.00 C ATOM 581 CG LEU A 41 21.580 13.177 5.909 1.00 0.00 C ATOM 582 CD1 LEU A 41 21.047 13.320 7.328 1.00 0.00 C ATOM 583 CD2 LEU A 41 20.509 13.681 4.947 1.00 0.00 C ATOM 0 H LEU A 41 23.368 11.528 5.526 1.00 0.00 H new ATOM 0 HA LEU A 41 24.982 13.693 5.957 1.00 0.00 H new ATOM 0 HB2 LEU A 41 22.714 15.001 6.114 1.00 0.00 H new ATOM 0 HB3 LEU A 41 23.070 14.103 4.652 1.00 0.00 H new ATOM 0 HG LEU A 41 21.817 12.130 5.718 1.00 0.00 H new ATOM 0 HD11 LEU A 41 20.138 12.728 7.437 1.00 0.00 H new ATOM 0 HD12 LEU A 41 21.797 12.967 8.036 1.00 0.00 H new ATOM 0 HD13 LEU A 41 20.823 14.368 7.529 1.00 0.00 H new ATOM 0 HD21 LEU A 41 19.597 13.100 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 41 20.303 14.732 5.150 1.00 0.00 H new ATOM 0 HD23 LEU A 41 20.861 13.572 3.921 1.00 0.00 H new ATOM 595 N PRO A 42 24.499 14.890 8.187 1.00 0.00 N ATOM 596 CA PRO A 42 24.559 15.410 9.560 1.00 0.00 C ATOM 597 C PRO A 42 23.202 16.006 9.940 1.00 0.00 C ATOM 598 O PRO A 42 23.053 16.621 10.978 1.00 0.00 O ATOM 599 CB PRO A 42 25.600 16.524 9.469 1.00 0.00 C ATOM 600 CG PRO A 42 25.629 16.968 7.985 1.00 0.00 C ATOM 601 CD PRO A 42 25.005 15.826 7.166 1.00 0.00 C ATOM 0 HA PRO A 42 24.804 14.649 10.301 1.00 0.00 H new ATOM 0 HB2 PRO A 42 25.336 17.358 10.120 1.00 0.00 H new ATOM 0 HB3 PRO A 42 26.580 16.168 9.788 1.00 0.00 H new ATOM 0 HG2 PRO A 42 25.069 17.893 7.847 1.00 0.00 H new ATOM 0 HG3 PRO A 42 26.651 17.163 7.660 1.00 0.00 H new ATOM 0 HD2 PRO A 42 24.202 16.188 6.524 1.00 0.00 H new ATOM 0 HD3 PRO A 42 25.742 15.350 6.519 1.00 0.00 H new ATOM 609 N CYS A 43 22.218 15.858 9.093 1.00 0.00 N ATOM 610 CA CYS A 43 20.884 16.455 9.407 1.00 0.00 C ATOM 611 C CYS A 43 20.004 15.468 10.191 1.00 0.00 C ATOM 612 O CYS A 43 18.987 15.847 10.740 1.00 0.00 O ATOM 613 CB CYS A 43 20.152 16.869 8.121 1.00 0.00 C ATOM 614 SG CYS A 43 21.303 17.033 6.724 1.00 0.00 S ATOM 0 H CYS A 43 22.277 15.356 8.207 1.00 0.00 H new ATOM 0 HA CYS A 43 21.063 17.338 10.021 1.00 0.00 H new ATOM 0 HB2 CYS A 43 19.389 16.128 7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 43 19.637 17.816 8.283 1.00 0.00 H new ATOM 619 N ALA A 44 20.354 14.209 10.246 1.00 0.00 N ATOM 620 CA ALA A 44 19.485 13.251 10.986 1.00 0.00 C ATOM 621 C ALA A 44 19.943 13.123 12.432 1.00 0.00 C ATOM 622 O ALA A 44 19.209 12.662 13.284 1.00 0.00 O ATOM 623 CB ALA A 44 19.499 11.895 10.281 1.00 0.00 C ATOM 0 H ALA A 44 21.189 13.809 9.818 1.00 0.00 H new ATOM 0 HA ALA A 44 18.462 13.627 10.995 1.00 0.00 H new ATOM 0 HB1 ALA A 44 18.863 11.196 10.824 1.00 0.00 H new ATOM 0 HB2 ALA A 44 19.126 12.010 9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 44 20.518 11.510 10.252 1.00 0.00 H new ATOM 629 N LYS A 45 21.124 13.571 12.735 1.00 0.00 N ATOM 630 CA LYS A 45 21.580 13.521 14.124 1.00 0.00 C ATOM 631 C LYS A 45 20.587 14.333 14.922 1.00 0.00 C ATOM 632 O LYS A 45 20.080 13.925 15.948 1.00 0.00 O ATOM 633 CB LYS A 45 22.933 14.188 14.181 1.00 0.00 C ATOM 634 CG LYS A 45 23.893 13.366 15.042 1.00 0.00 C ATOM 635 CD LYS A 45 24.921 14.294 15.693 1.00 0.00 C ATOM 636 CE LYS A 45 25.164 13.856 17.139 1.00 0.00 C ATOM 637 NZ LYS A 45 25.679 12.459 17.155 1.00 0.00 N ATOM 0 H LYS A 45 21.788 13.969 12.070 1.00 0.00 H new ATOM 0 HA LYS A 45 21.653 12.504 14.509 1.00 0.00 H new ATOM 0 HB2 LYS A 45 23.337 14.294 13.174 1.00 0.00 H new ATOM 0 HB3 LYS A 45 22.834 15.193 14.592 1.00 0.00 H new ATOM 0 HG2 LYS A 45 23.338 12.826 15.809 1.00 0.00 H new ATOM 0 HG3 LYS A 45 24.398 12.619 14.429 1.00 0.00 H new ATOM 0 HD2 LYS A 45 25.856 14.268 15.133 1.00 0.00 H new ATOM 0 HD3 LYS A 45 24.563 15.323 15.669 1.00 0.00 H new ATOM 0 HE2 LYS A 45 25.880 14.524 17.617 1.00 0.00 H new ATOM 0 HE3 LYS A 45 24.238 13.920 17.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 26.034 12.231 18.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 24.911 11.803 16.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 26.452 12.366 16.465 1.00 0.00 H new ATOM 651 N ASP A 46 20.298 15.487 14.408 1.00 0.00 N ATOM 652 CA ASP A 46 19.320 16.380 15.061 1.00 0.00 C ATOM 653 C ASP A 46 17.911 15.866 14.767 1.00 0.00 C ATOM 654 O ASP A 46 17.027 15.937 15.597 1.00 0.00 O ATOM 655 CB ASP A 46 19.475 17.794 14.521 1.00 0.00 C ATOM 656 CG ASP A 46 19.888 18.733 15.655 1.00 0.00 C ATOM 657 OD1 ASP A 46 19.144 18.830 16.617 1.00 0.00 O ATOM 658 OD2 ASP A 46 20.941 19.340 15.543 1.00 0.00 O ATOM 0 H ASP A 46 20.706 15.854 13.548 1.00 0.00 H new ATOM 0 HA ASP A 46 19.492 16.393 16.137 1.00 0.00 H new ATOM 0 HB2 ASP A 46 20.224 17.812 13.729 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.537 18.131 14.080 1.00 0.00 H new ATOM 663 N ALA A 47 17.695 15.339 13.587 1.00 0.00 N ATOM 664 CA ALA A 47 16.344 14.813 13.246 1.00 0.00 C ATOM 665 C ALA A 47 15.816 13.982 14.416 1.00 0.00 C ATOM 666 O ALA A 47 14.635 13.966 14.696 1.00 0.00 O ATOM 667 CB ALA A 47 16.429 13.917 12.009 1.00 0.00 C ATOM 0 H ALA A 47 18.395 15.252 12.850 1.00 0.00 H new ATOM 0 HA ALA A 47 15.677 15.651 13.046 1.00 0.00 H new ATOM 0 HB1 ALA A 47 15.437 13.536 11.766 1.00 0.00 H new ATOM 0 HB2 ALA A 47 16.812 14.494 11.167 1.00 0.00 H new ATOM 0 HB3 ALA A 47 17.099 13.081 12.211 1.00 0.00 H new ATOM 673 N ALA A 48 16.683 13.282 15.100 1.00 0.00 N ATOM 674 CA ALA A 48 16.225 12.449 16.244 1.00 0.00 C ATOM 675 C ALA A 48 15.562 13.345 17.286 1.00 0.00 C ATOM 676 O ALA A 48 14.486 13.061 17.775 1.00 0.00 O ATOM 677 CB ALA A 48 17.430 11.745 16.867 1.00 0.00 C ATOM 0 H ALA A 48 17.686 13.253 14.914 1.00 0.00 H new ATOM 0 HA ALA A 48 15.508 11.705 15.896 1.00 0.00 H new ATOM 0 HB1 ALA A 48 17.100 11.133 17.706 1.00 0.00 H new ATOM 0 HB2 ALA A 48 17.907 11.110 16.120 1.00 0.00 H new ATOM 0 HB3 ALA A 48 18.144 12.489 17.219 1.00 0.00 H new ATOM 683 N ASP A 49 16.200 14.426 17.630 1.00 0.00 N ATOM 684 CA ASP A 49 15.620 15.343 18.638 1.00 0.00 C ATOM 685 C ASP A 49 14.619 16.287 17.969 1.00 0.00 C ATOM 686 O ASP A 49 14.012 17.120 18.613 1.00 0.00 O ATOM 687 CB ASP A 49 16.738 16.161 19.286 1.00 0.00 C ATOM 688 CG ASP A 49 16.979 15.655 20.709 1.00 0.00 C ATOM 689 OD1 ASP A 49 17.551 14.586 20.848 1.00 0.00 O ATOM 690 OD2 ASP A 49 16.589 16.345 21.636 1.00 0.00 O ATOM 0 H ASP A 49 17.103 14.713 17.252 1.00 0.00 H new ATOM 0 HA ASP A 49 15.106 14.758 19.400 1.00 0.00 H new ATOM 0 HB2 ASP A 49 17.652 16.077 18.699 1.00 0.00 H new ATOM 0 HB3 ASP A 49 16.467 17.217 19.305 1.00 0.00 H new ATOM 695 N SER A 50 14.443 16.169 16.681 1.00 0.00 N ATOM 696 CA SER A 50 13.482 17.068 15.979 1.00 0.00 C ATOM 697 C SER A 50 12.208 16.293 15.629 1.00 0.00 C ATOM 698 O SER A 50 11.173 16.476 16.238 1.00 0.00 O ATOM 699 CB SER A 50 14.129 17.602 14.699 1.00 0.00 C ATOM 700 OG SER A 50 13.767 18.966 14.526 1.00 0.00 O ATOM 0 H SER A 50 14.921 15.492 16.086 1.00 0.00 H new ATOM 0 HA SER A 50 13.224 17.902 16.631 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.213 17.506 14.758 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.803 17.015 13.840 1.00 0.00 H new ATOM 0 HG SER A 50 14.181 19.313 13.708 1.00 0.00 H new ATOM 706 N CYS A 51 12.273 15.434 14.648 1.00 0.00 N ATOM 707 CA CYS A 51 11.063 14.656 14.255 1.00 0.00 C ATOM 708 C CYS A 51 10.336 14.153 15.507 1.00 0.00 C ATOM 709 O CYS A 51 10.906 13.431 16.300 1.00 0.00 O ATOM 710 CB CYS A 51 11.483 13.456 13.401 1.00 0.00 C ATOM 711 SG CYS A 51 10.021 12.471 12.975 1.00 0.00 S ATOM 0 H CYS A 51 13.112 15.237 14.102 1.00 0.00 H new ATOM 0 HA CYS A 51 10.395 15.301 13.684 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.980 13.799 12.494 1.00 0.00 H new ATOM 0 HB3 CYS A 51 12.201 12.843 13.946 1.00 0.00 H new ATOM 0 HG CYS A 51 10.379 11.454 12.249 1.00 0.00 H new ATOM 716 N PRO A 52 9.088 14.538 15.644 1.00 0.00 N ATOM 717 CA PRO A 52 8.258 14.123 16.784 1.00 0.00 C ATOM 718 C PRO A 52 7.767 12.691 16.573 1.00 0.00 C ATOM 719 O PRO A 52 7.449 11.987 17.510 1.00 0.00 O ATOM 720 CB PRO A 52 7.092 15.113 16.762 1.00 0.00 C ATOM 721 CG PRO A 52 7.013 15.660 15.318 1.00 0.00 C ATOM 722 CD PRO A 52 8.393 15.416 14.680 1.00 0.00 C ATOM 0 HA PRO A 52 8.790 14.131 17.735 1.00 0.00 H new ATOM 0 HB2 PRO A 52 6.160 14.622 17.043 1.00 0.00 H new ATOM 0 HB3 PRO A 52 7.255 15.921 17.475 1.00 0.00 H new ATOM 0 HG2 PRO A 52 6.230 15.153 14.754 1.00 0.00 H new ATOM 0 HG3 PRO A 52 6.769 16.722 15.319 1.00 0.00 H new ATOM 0 HD2 PRO A 52 8.302 14.941 13.703 1.00 0.00 H new ATOM 0 HD3 PRO A 52 8.934 16.351 14.531 1.00 0.00 H new ATOM 730 N THR A 53 7.710 12.253 15.344 1.00 0.00 N ATOM 731 CA THR A 53 7.247 10.867 15.072 1.00 0.00 C ATOM 732 C THR A 53 8.409 9.900 15.216 1.00 0.00 C ATOM 733 O THR A 53 8.234 8.712 15.033 1.00 0.00 O ATOM 734 CB THR A 53 6.621 10.783 13.673 1.00 0.00 C ATOM 735 OG1 THR A 53 5.814 9.619 13.599 1.00 0.00 O ATOM 736 CG2 THR A 53 7.687 10.723 12.579 1.00 0.00 C ATOM 0 H THR A 53 7.964 12.796 14.519 1.00 0.00 H new ATOM 0 HA THR A 53 6.481 10.591 15.797 1.00 0.00 H new ATOM 0 HB THR A 53 6.023 11.680 13.513 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.121 9.054 12.859 1.00 0.00 H new ATOM 0 HG21 THR A 53 7.204 10.664 11.603 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.306 11.619 12.624 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.312 9.843 12.728 1.00 0.00 H new ATOM 744 N GLY A 54 9.594 10.394 15.555 1.00 0.00 N ATOM 745 CA GLY A 54 10.783 9.484 15.712 1.00 0.00 C ATOM 746 C GLY A 54 10.586 8.325 14.756 1.00 0.00 C ATOM 747 O GLY A 54 10.625 7.167 15.123 1.00 0.00 O ATOM 0 H GLY A 54 9.782 11.382 15.727 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.707 10.016 15.487 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.862 9.127 16.739 1.00 0.00 H new ATOM 751 N ALA A 55 10.302 8.656 13.536 1.00 0.00 N ATOM 752 CA ALA A 55 10.012 7.619 12.528 1.00 0.00 C ATOM 753 C ALA A 55 11.298 7.185 11.814 1.00 0.00 C ATOM 754 O ALA A 55 11.281 6.320 10.964 1.00 0.00 O ATOM 755 CB ALA A 55 8.969 8.189 11.568 1.00 0.00 C ATOM 0 H ALA A 55 10.258 9.615 13.192 1.00 0.00 H new ATOM 0 HA ALA A 55 9.612 6.719 12.994 1.00 0.00 H new ATOM 0 HB1 ALA A 55 8.730 7.446 10.807 1.00 0.00 H new ATOM 0 HB2 ALA A 55 8.066 8.444 12.122 1.00 0.00 H new ATOM 0 HB3 ALA A 55 9.366 9.084 11.089 1.00 0.00 H new ATOM 761 N ILE A 56 12.419 7.725 12.207 1.00 0.00 N ATOM 762 CA ILE A 56 13.707 7.303 11.628 1.00 0.00 C ATOM 763 C ILE A 56 14.452 6.593 12.756 1.00 0.00 C ATOM 764 O ILE A 56 15.346 7.144 13.366 1.00 0.00 O ATOM 765 CB ILE A 56 14.497 8.518 11.145 1.00 0.00 C ATOM 766 CG1 ILE A 56 14.729 9.495 12.306 1.00 0.00 C ATOM 767 CG2 ILE A 56 13.705 9.202 10.033 1.00 0.00 C ATOM 768 CD1 ILE A 56 15.015 10.891 11.751 1.00 0.00 C ATOM 0 H ILE A 56 12.488 8.453 12.918 1.00 0.00 H new ATOM 0 HA ILE A 56 13.568 6.651 10.766 1.00 0.00 H new ATOM 0 HB ILE A 56 15.469 8.200 10.767 1.00 0.00 H new ATOM 0 HG12 ILE A 56 13.852 9.522 12.953 1.00 0.00 H new ATOM 0 HG13 ILE A 56 15.566 9.157 12.918 1.00 0.00 H new ATOM 0 HG21 ILE A 56 14.256 10.073 9.677 1.00 0.00 H new ATOM 0 HG22 ILE A 56 13.557 8.504 9.209 1.00 0.00 H new ATOM 0 HG23 ILE A 56 12.736 9.519 10.418 1.00 0.00 H new ATOM 0 HD11 ILE A 56 15.180 11.584 12.576 1.00 0.00 H new ATOM 0 HD12 ILE A 56 15.905 10.857 11.122 1.00 0.00 H new ATOM 0 HD13 ILE A 56 14.165 11.228 11.158 1.00 0.00 H new ATOM 780 N SER A 57 14.073 5.377 13.060 1.00 0.00 N ATOM 781 CA SER A 57 14.746 4.657 14.168 1.00 0.00 C ATOM 782 C SER A 57 15.970 3.928 13.642 1.00 0.00 C ATOM 783 O SER A 57 15.876 3.026 12.845 1.00 0.00 O ATOM 784 CB SER A 57 13.785 3.671 14.826 1.00 0.00 C ATOM 785 OG SER A 57 13.782 3.887 16.231 1.00 0.00 O ATOM 0 H SER A 57 13.331 4.860 12.589 1.00 0.00 H new ATOM 0 HA SER A 57 15.060 5.383 14.918 1.00 0.00 H new ATOM 0 HB2 SER A 57 12.780 3.801 14.424 1.00 0.00 H new ATOM 0 HB3 SER A 57 14.087 2.647 14.604 1.00 0.00 H new ATOM 0 HG SER A 57 13.751 3.024 16.695 1.00 0.00 H new ATOM 791 N VAL A 58 17.103 4.294 14.160 1.00 0.00 N ATOM 792 CA VAL A 58 18.383 3.679 13.807 1.00 0.00 C ATOM 793 C VAL A 58 18.629 2.408 14.586 1.00 0.00 C ATOM 794 O VAL A 58 18.669 2.359 15.800 1.00 0.00 O ATOM 795 CB VAL A 58 19.474 4.673 14.137 1.00 0.00 C ATOM 796 CG1 VAL A 58 19.279 5.165 15.575 1.00 0.00 C ATOM 797 CG2 VAL A 58 20.835 4.006 13.989 1.00 0.00 C ATOM 0 H VAL A 58 17.184 5.039 14.852 1.00 0.00 H new ATOM 0 HA VAL A 58 18.373 3.422 12.748 1.00 0.00 H new ATOM 0 HB VAL A 58 19.425 5.521 13.454 1.00 0.00 H new ATOM 0 HG11 VAL A 58 20.061 5.883 15.823 1.00 0.00 H new ATOM 0 HG12 VAL A 58 18.304 5.644 15.667 1.00 0.00 H new ATOM 0 HG13 VAL A 58 19.333 4.319 16.260 1.00 0.00 H new ATOM 0 HG21 VAL A 58 21.620 4.724 14.227 1.00 0.00 H new ATOM 0 HG22 VAL A 58 20.900 3.158 14.670 1.00 0.00 H new ATOM 0 HG23 VAL A 58 20.960 3.658 12.964 1.00 0.00 H new ATOM 807 N GLU A 59 18.889 1.405 13.831 1.00 0.00 N ATOM 808 CA GLU A 59 19.262 0.089 14.370 1.00 0.00 C ATOM 809 C GLU A 59 20.466 -0.268 13.535 1.00 0.00 C ATOM 810 O GLU A 59 21.540 -0.550 14.029 1.00 0.00 O ATOM 811 CB GLU A 59 18.143 -0.920 14.176 1.00 0.00 C ATOM 812 CG GLU A 59 17.336 -1.038 15.469 1.00 0.00 C ATOM 813 CD GLU A 59 17.135 -2.514 15.816 1.00 0.00 C ATOM 814 OE1 GLU A 59 17.213 -3.330 14.913 1.00 0.00 O ATOM 815 OE2 GLU A 59 16.906 -2.803 16.979 1.00 0.00 O ATOM 0 H GLU A 59 18.857 1.443 12.812 1.00 0.00 H new ATOM 0 HA GLU A 59 19.458 0.095 15.442 1.00 0.00 H new ATOM 0 HB2 GLU A 59 17.495 -0.608 13.357 1.00 0.00 H new ATOM 0 HB3 GLU A 59 18.557 -1.891 13.903 1.00 0.00 H new ATOM 0 HG2 GLU A 59 17.856 -0.531 16.282 1.00 0.00 H new ATOM 0 HG3 GLU A 59 16.370 -0.547 15.353 1.00 0.00 H new