USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 289 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 68 TYR OH : rot -159:sc= -2.07 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.884 K(o=-3,f=-6.3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.0995 K(o=-0.099,f=-1.2!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 6:sc= 1.28! USER MOD Single : A 56 GLN : amide:sc= -2.36 X(o=-2.4,f=-2.6!) USER MOD Single : A 57 ASN : amide:sc= -3.03 X(o=-3,f=-2.7) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.249 X(o=-0.25,f=-0.23) USER MOD Single : A 66 GLN : amide:sc= -0.193 K(o=-0.19,f=-0.71) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0521 USER MOD Single : A 84 HIS : no HD1:sc= -0.781 K(o=-0.78,f=-0.0052) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -0.522 -21.356 -7.854 1.00 0.00 N ATOM 2 CA SER A 45 -0.552 -20.202 -8.799 1.00 0.00 C ATOM 3 C SER A 45 -1.998 -19.857 -9.167 1.00 0.00 C ATOM 4 O SER A 45 -2.856 -20.718 -9.218 1.00 0.00 O ATOM 5 CB SER A 45 0.214 -20.680 -10.032 1.00 0.00 C ATOM 6 OG SER A 45 0.400 -19.588 -10.922 1.00 0.00 O ATOM 0 HA SER A 45 -0.111 -19.304 -8.367 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.179 -21.092 -9.737 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.336 -21.479 -10.529 1.00 0.00 H new ATOM 0 HG SER A 45 0.893 -19.891 -11.713 1.00 0.00 H new ATOM 14 N ASP A 46 -2.270 -18.602 -9.420 1.00 0.00 N ATOM 15 CA ASP A 46 -3.658 -18.189 -9.786 1.00 0.00 C ATOM 16 C ASP A 46 -3.658 -16.760 -10.334 1.00 0.00 C ATOM 17 O ASP A 46 -3.123 -15.853 -9.724 1.00 0.00 O ATOM 18 CB ASP A 46 -4.450 -18.263 -8.479 1.00 0.00 C ATOM 19 CG ASP A 46 -5.930 -18.000 -8.763 1.00 0.00 C ATOM 20 OD1 ASP A 46 -6.236 -16.926 -9.256 1.00 0.00 O ATOM 21 OD2 ASP A 46 -6.732 -18.875 -8.482 1.00 0.00 O ATOM 0 H ASP A 46 -1.588 -17.844 -9.389 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.088 -18.825 -10.560 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -4.326 -19.244 -8.021 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.069 -17.529 -7.769 1.00 0.00 H new ATOM 26 N GLY A 47 -4.257 -16.556 -11.480 1.00 0.00 N ATOM 27 CA GLY A 47 -4.296 -15.188 -12.077 1.00 0.00 C ATOM 28 C GLY A 47 -2.952 -14.880 -12.739 1.00 0.00 C ATOM 29 O GLY A 47 -1.904 -15.192 -12.207 1.00 0.00 O ATOM 0 H GLY A 47 -4.721 -17.280 -12.028 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -5.098 -15.123 -12.812 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.511 -14.449 -11.305 1.00 0.00 H new ATOM 33 N ASP A 48 -2.979 -14.268 -13.896 1.00 0.00 N ATOM 34 CA ASP A 48 -1.706 -13.934 -14.603 1.00 0.00 C ATOM 35 C ASP A 48 -1.772 -12.512 -15.167 1.00 0.00 C ATOM 36 O ASP A 48 -1.503 -12.286 -16.333 1.00 0.00 O ATOM 37 CB ASP A 48 -1.601 -14.959 -15.734 1.00 0.00 C ATOM 38 CG ASP A 48 -0.285 -14.757 -16.487 1.00 0.00 C ATOM 39 OD1 ASP A 48 0.694 -14.408 -15.848 1.00 0.00 O ATOM 40 OD2 ASP A 48 -0.279 -14.957 -17.691 1.00 0.00 O ATOM 0 H ASP A 48 -3.830 -13.985 -14.382 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.842 -13.971 -13.940 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.648 -15.970 -15.328 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -2.443 -14.850 -16.417 1.00 0.00 H new ATOM 45 N GLN A 49 -2.125 -11.556 -14.347 1.00 0.00 N ATOM 46 CA GLN A 49 -2.209 -10.143 -14.829 1.00 0.00 C ATOM 47 C GLN A 49 -0.809 -9.609 -15.141 1.00 0.00 C ATOM 48 O GLN A 49 -0.607 -8.894 -16.105 1.00 0.00 O ATOM 49 CB GLN A 49 -2.834 -9.357 -13.674 1.00 0.00 C ATOM 50 CG GLN A 49 -4.253 -9.868 -13.411 1.00 0.00 C ATOM 51 CD GLN A 49 -5.142 -9.555 -14.616 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.358 -8.405 -14.943 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.668 -10.537 -15.295 1.00 0.00 N ATOM 0 H GLN A 49 -2.359 -11.692 -13.364 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.797 -10.057 -15.742 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.226 -9.466 -12.776 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.859 -8.294 -13.916 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.236 -10.942 -13.228 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.659 -9.399 -12.515 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.486 -11.502 -15.020 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.261 -10.340 -16.101 1.00 0.00 H new ATOM 62 N CYS A 50 0.159 -9.953 -14.329 1.00 0.00 N ATOM 63 CA CYS A 50 1.552 -9.471 -14.564 1.00 0.00 C ATOM 64 C CYS A 50 2.327 -10.486 -15.412 1.00 0.00 C ATOM 65 O CYS A 50 3.446 -10.844 -15.095 1.00 0.00 O ATOM 66 CB CYS A 50 2.169 -9.357 -13.171 1.00 0.00 C ATOM 67 SG CYS A 50 3.741 -8.468 -13.279 1.00 0.00 S ATOM 0 H CYS A 50 0.042 -10.550 -13.510 1.00 0.00 H new ATOM 0 HA CYS A 50 1.577 -8.523 -15.101 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.487 -8.832 -12.501 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.328 -10.350 -12.750 1.00 0.00 H new ATOM 72 N ALA A 51 1.737 -10.951 -16.484 1.00 0.00 N ATOM 73 CA ALA A 51 2.428 -11.946 -17.356 1.00 0.00 C ATOM 74 C ALA A 51 3.330 -11.238 -18.372 1.00 0.00 C ATOM 75 O ALA A 51 4.316 -11.789 -18.825 1.00 0.00 O ATOM 76 CB ALA A 51 1.302 -12.695 -18.071 1.00 0.00 C ATOM 0 H ALA A 51 0.803 -10.683 -16.793 1.00 0.00 H new ATOM 0 HA ALA A 51 3.068 -12.617 -16.783 1.00 0.00 H new ATOM 0 HB1 ALA A 51 1.729 -13.447 -18.734 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.663 -13.181 -17.334 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.710 -11.991 -18.655 1.00 0.00 H new ATOM 82 N SER A 52 2.998 -10.024 -18.733 1.00 0.00 N ATOM 83 CA SER A 52 3.834 -9.280 -19.725 1.00 0.00 C ATOM 84 C SER A 52 4.192 -7.886 -19.199 1.00 0.00 C ATOM 85 O SER A 52 4.453 -6.980 -19.964 1.00 0.00 O ATOM 86 CB SER A 52 2.959 -9.170 -20.974 1.00 0.00 C ATOM 87 OG SER A 52 3.787 -9.171 -22.129 1.00 0.00 O ATOM 0 H SER A 52 2.185 -9.516 -18.384 1.00 0.00 H new ATOM 0 HA SER A 52 4.777 -9.789 -19.924 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.257 -10.003 -21.015 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.367 -8.256 -20.938 1.00 0.00 H new ATOM 0 HG SER A 52 3.229 -9.102 -22.932 1.00 0.00 H new ATOM 93 N SER A 53 4.206 -7.712 -17.896 1.00 0.00 N ATOM 94 CA SER A 53 4.549 -6.379 -17.289 1.00 0.00 C ATOM 95 C SER A 53 3.804 -5.224 -17.993 1.00 0.00 C ATOM 96 O SER A 53 4.396 -4.484 -18.753 1.00 0.00 O ATOM 97 CB SER A 53 6.065 -6.239 -17.460 1.00 0.00 C ATOM 98 OG SER A 53 6.375 -5.960 -18.819 1.00 0.00 O ATOM 0 H SER A 53 3.992 -8.444 -17.219 1.00 0.00 H new ATOM 0 HA SER A 53 4.248 -6.329 -16.243 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.439 -5.439 -16.821 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.561 -7.157 -17.146 1.00 0.00 H new ATOM 0 HG SER A 53 5.546 -5.819 -19.321 1.00 0.00 H new ATOM 104 N PRO A 54 2.522 -5.104 -17.719 1.00 0.00 N ATOM 105 CA PRO A 54 1.718 -4.023 -18.346 1.00 0.00 C ATOM 106 C PRO A 54 2.068 -2.649 -17.752 1.00 0.00 C ATOM 107 O PRO A 54 1.602 -1.630 -18.229 1.00 0.00 O ATOM 108 CB PRO A 54 0.278 -4.405 -18.011 1.00 0.00 C ATOM 109 CG PRO A 54 0.374 -5.242 -16.777 1.00 0.00 C ATOM 110 CD PRO A 54 1.708 -5.939 -16.818 1.00 0.00 C ATOM 0 HA PRO A 54 1.900 -3.936 -19.417 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.335 -3.520 -17.840 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.183 -4.959 -18.828 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.290 -4.623 -15.884 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.439 -5.967 -16.739 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.154 -6.006 -15.825 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.614 -6.958 -17.195 1.00 0.00 H new ATOM 118 N CYS A 55 2.876 -2.607 -16.718 1.00 0.00 N ATOM 119 CA CYS A 55 3.242 -1.292 -16.101 1.00 0.00 C ATOM 120 C CYS A 55 4.136 -0.494 -17.055 1.00 0.00 C ATOM 121 O CYS A 55 5.216 -0.927 -17.413 1.00 0.00 O ATOM 122 CB CYS A 55 4.011 -1.637 -14.819 1.00 0.00 C ATOM 123 SG CYS A 55 2.979 -2.648 -13.723 1.00 0.00 S ATOM 0 H CYS A 55 3.297 -3.424 -16.276 1.00 0.00 H new ATOM 0 HA CYS A 55 2.362 -0.683 -15.893 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.925 -2.175 -15.068 1.00 0.00 H new ATOM 0 HB3 CYS A 55 4.309 -0.722 -14.308 1.00 0.00 H new ATOM 128 N GLN A 56 3.693 0.667 -17.470 1.00 0.00 N ATOM 129 CA GLN A 56 4.512 1.498 -18.405 1.00 0.00 C ATOM 130 C GLN A 56 5.458 2.417 -17.623 1.00 0.00 C ATOM 131 O GLN A 56 5.603 2.301 -16.421 1.00 0.00 O ATOM 132 CB GLN A 56 3.495 2.331 -19.187 1.00 0.00 C ATOM 133 CG GLN A 56 3.170 1.640 -20.513 1.00 0.00 C ATOM 134 CD GLN A 56 2.460 0.313 -20.238 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.097 -0.690 -19.986 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.157 0.264 -20.279 1.00 0.00 N ATOM 0 H GLN A 56 2.798 1.076 -17.201 1.00 0.00 H new ATOM 0 HA GLN A 56 5.134 0.884 -19.057 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.586 2.457 -18.599 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.894 3.328 -19.374 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.537 2.283 -21.125 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.086 1.464 -21.077 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.621 1.106 -20.491 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.674 -0.616 -20.099 1.00 0.00 H new ATOM 145 N ASN A 57 6.098 3.335 -18.306 1.00 0.00 N ATOM 146 CA ASN A 57 7.040 4.288 -17.634 1.00 0.00 C ATOM 147 C ASN A 57 8.089 3.543 -16.797 1.00 0.00 C ATOM 148 O ASN A 57 8.662 4.096 -15.876 1.00 0.00 O ATOM 149 CB ASN A 57 6.160 5.165 -16.741 1.00 0.00 C ATOM 150 CG ASN A 57 5.308 6.084 -17.618 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.830 6.915 -18.334 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.008 5.968 -17.595 1.00 0.00 N ATOM 0 H ASN A 57 6.007 3.467 -19.313 1.00 0.00 H new ATOM 0 HA ASN A 57 7.598 4.875 -18.364 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.519 4.542 -16.117 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.780 5.757 -16.069 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.431 6.575 -18.178 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.569 5.271 -16.994 1.00 0.00 H new ATOM 159 N GLY A 58 8.353 2.301 -17.118 1.00 0.00 N ATOM 160 CA GLY A 58 9.373 1.524 -16.351 1.00 0.00 C ATOM 161 C GLY A 58 8.935 1.388 -14.893 1.00 0.00 C ATOM 162 O GLY A 58 9.728 1.539 -13.983 1.00 0.00 O ATOM 0 H GLY A 58 7.905 1.791 -17.880 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.500 0.537 -16.795 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.340 2.025 -16.404 1.00 0.00 H new ATOM 166 N GLY A 59 7.680 1.102 -14.667 1.00 0.00 N ATOM 167 CA GLY A 59 7.182 0.950 -13.268 1.00 0.00 C ATOM 168 C GLY A 59 7.337 -0.506 -12.823 1.00 0.00 C ATOM 169 O GLY A 59 7.617 -1.379 -13.623 1.00 0.00 O ATOM 0 H GLY A 59 6.976 0.967 -15.393 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.739 1.606 -12.600 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.136 1.249 -13.209 1.00 0.00 H new ATOM 173 N SER A 60 7.151 -0.771 -11.554 1.00 0.00 N ATOM 174 CA SER A 60 7.283 -2.172 -11.050 1.00 0.00 C ATOM 175 C SER A 60 5.929 -2.885 -11.128 1.00 0.00 C ATOM 176 O SER A 60 4.902 -2.320 -10.802 1.00 0.00 O ATOM 177 CB SER A 60 7.744 -2.034 -9.597 1.00 0.00 C ATOM 178 OG SER A 60 9.083 -2.496 -9.486 1.00 0.00 O ATOM 0 H SER A 60 6.913 -0.077 -10.845 1.00 0.00 H new ATOM 0 HA SER A 60 7.986 -2.761 -11.638 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.678 -0.993 -9.279 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.092 -2.610 -8.940 1.00 0.00 H new ATOM 0 HG SER A 60 9.383 -2.408 -8.557 1.00 0.00 H new ATOM 184 N CYS A 61 5.924 -4.119 -11.565 1.00 0.00 N ATOM 185 CA CYS A 61 4.641 -4.876 -11.675 1.00 0.00 C ATOM 186 C CYS A 61 4.485 -5.847 -10.502 1.00 0.00 C ATOM 187 O CYS A 61 5.339 -6.676 -10.251 1.00 0.00 O ATOM 188 CB CYS A 61 4.753 -5.639 -12.996 1.00 0.00 C ATOM 189 SG CYS A 61 3.207 -6.521 -13.325 1.00 0.00 S ATOM 0 H CYS A 61 6.756 -4.636 -11.851 1.00 0.00 H new ATOM 0 HA CYS A 61 3.771 -4.220 -11.650 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.968 -4.946 -13.810 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.583 -6.344 -12.950 1.00 0.00 H new ATOM 194 N LYS A 62 3.390 -5.750 -9.790 1.00 0.00 N ATOM 195 CA LYS A 62 3.155 -6.665 -8.634 1.00 0.00 C ATOM 196 C LYS A 62 1.818 -7.392 -8.814 1.00 0.00 C ATOM 197 O LYS A 62 0.883 -6.853 -9.377 1.00 0.00 O ATOM 198 CB LYS A 62 3.113 -5.752 -7.405 1.00 0.00 C ATOM 199 CG LYS A 62 4.425 -5.875 -6.626 1.00 0.00 C ATOM 200 CD LYS A 62 4.298 -6.984 -5.580 1.00 0.00 C ATOM 201 CE LYS A 62 5.562 -7.024 -4.719 1.00 0.00 C ATOM 202 NZ LYS A 62 5.089 -7.406 -3.360 1.00 0.00 N ATOM 0 H LYS A 62 2.646 -5.073 -9.961 1.00 0.00 H new ATOM 0 HA LYS A 62 3.927 -7.429 -8.541 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.957 -4.718 -7.713 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.273 -6.024 -6.766 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.245 -6.097 -7.308 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.662 -4.928 -6.140 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.424 -6.808 -4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.150 -7.946 -6.071 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.280 -7.748 -5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.061 -6.055 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.900 -7.454 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.412 -6.696 -3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.624 -8.335 -3.403 1.00 0.00 H new ATOM 216 N ASP A 63 1.725 -8.611 -8.346 1.00 0.00 N ATOM 217 CA ASP A 63 0.451 -9.379 -8.493 1.00 0.00 C ATOM 218 C ASP A 63 -0.442 -9.183 -7.262 1.00 0.00 C ATOM 219 O ASP A 63 -0.017 -9.382 -6.139 1.00 0.00 O ATOM 220 CB ASP A 63 0.876 -10.846 -8.631 1.00 0.00 C ATOM 221 CG ASP A 63 1.652 -11.292 -7.387 1.00 0.00 C ATOM 222 OD1 ASP A 63 1.012 -11.664 -6.416 1.00 0.00 O ATOM 223 OD2 ASP A 63 2.871 -11.251 -7.426 1.00 0.00 O ATOM 0 H ASP A 63 2.477 -9.108 -7.868 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.129 -9.045 -9.353 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.003 -11.476 -8.765 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.496 -10.971 -9.519 1.00 0.00 H new ATOM 228 N GLN A 64 -1.677 -8.802 -7.470 1.00 0.00 N ATOM 229 CA GLN A 64 -2.608 -8.596 -6.321 1.00 0.00 C ATOM 230 C GLN A 64 -3.743 -9.622 -6.372 1.00 0.00 C ATOM 231 O GLN A 64 -4.896 -9.295 -6.173 1.00 0.00 O ATOM 232 CB GLN A 64 -3.152 -7.176 -6.494 1.00 0.00 C ATOM 233 CG GLN A 64 -2.124 -6.170 -5.975 1.00 0.00 C ATOM 234 CD GLN A 64 -1.970 -6.330 -4.462 1.00 0.00 C ATOM 235 OE1 GLN A 64 -2.868 -6.008 -3.710 1.00 0.00 O ATOM 236 NE2 GLN A 64 -0.861 -6.821 -3.980 1.00 0.00 N ATOM 0 H GLN A 64 -2.081 -8.624 -8.390 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.111 -8.722 -5.359 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.367 -6.983 -7.545 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.091 -7.066 -5.951 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.164 -6.328 -6.467 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.441 -5.155 -6.213 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -0.106 -7.092 -4.611 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.749 -6.934 -2.973 1.00 0.00 H new ATOM 245 N LEU A 65 -3.415 -10.865 -6.634 1.00 0.00 N ATOM 246 CA LEU A 65 -4.453 -11.948 -6.701 1.00 0.00 C ATOM 247 C LEU A 65 -5.533 -11.617 -7.747 1.00 0.00 C ATOM 248 O LEU A 65 -5.458 -12.061 -8.878 1.00 0.00 O ATOM 249 CB LEU A 65 -5.055 -12.043 -5.286 1.00 0.00 C ATOM 250 CG LEU A 65 -4.522 -13.287 -4.558 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.903 -14.551 -5.337 1.00 0.00 C ATOM 252 CD2 LEU A 65 -2.997 -13.204 -4.437 1.00 0.00 C ATOM 0 H LEU A 65 -2.461 -11.181 -6.807 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.017 -12.898 -7.009 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.806 -11.147 -4.717 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.142 -12.089 -5.349 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.963 -13.330 -3.562 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.522 -15.429 -4.815 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.988 -14.618 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.470 -14.507 -6.336 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.624 -14.088 -3.920 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -2.555 -13.152 -5.432 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -2.725 -12.312 -3.872 1.00 0.00 H new ATOM 264 N GLN A 66 -6.538 -10.853 -7.383 1.00 0.00 N ATOM 265 CA GLN A 66 -7.619 -10.510 -8.362 1.00 0.00 C ATOM 266 C GLN A 66 -7.035 -9.777 -9.574 1.00 0.00 C ATOM 267 O GLN A 66 -7.056 -10.280 -10.682 1.00 0.00 O ATOM 268 CB GLN A 66 -8.582 -9.598 -7.598 1.00 0.00 C ATOM 269 CG GLN A 66 -10.025 -9.939 -7.980 1.00 0.00 C ATOM 270 CD GLN A 66 -10.367 -11.343 -7.480 1.00 0.00 C ATOM 271 OE1 GLN A 66 -10.028 -11.705 -6.371 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.029 -12.155 -8.257 1.00 0.00 N ATOM 0 H GLN A 66 -6.655 -10.453 -6.452 1.00 0.00 H new ATOM 0 HA GLN A 66 -8.118 -11.401 -8.743 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.441 -9.721 -6.524 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.371 -8.554 -7.830 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.709 -9.210 -7.546 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.148 -9.887 -9.062 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.314 -11.851 -9.188 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.262 -13.094 -7.933 1.00 0.00 H new ATOM 281 N SER A 67 -6.520 -8.592 -9.370 1.00 0.00 N ATOM 282 CA SER A 67 -5.937 -7.816 -10.505 1.00 0.00 C ATOM 283 C SER A 67 -4.440 -7.587 -10.271 1.00 0.00 C ATOM 284 O SER A 67 -3.792 -8.346 -9.576 1.00 0.00 O ATOM 285 CB SER A 67 -6.699 -6.489 -10.503 1.00 0.00 C ATOM 286 OG SER A 67 -8.094 -6.749 -10.410 1.00 0.00 O ATOM 0 H SER A 67 -6.478 -8.127 -8.463 1.00 0.00 H new ATOM 0 HA SER A 67 -6.029 -8.335 -11.459 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.376 -5.872 -9.665 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.481 -5.930 -11.413 1.00 0.00 H new ATOM 0 HG SER A 67 -8.585 -5.901 -10.407 1.00 0.00 H new ATOM 292 N TYR A 68 -3.889 -6.545 -10.844 1.00 0.00 N ATOM 293 CA TYR A 68 -2.435 -6.263 -10.655 1.00 0.00 C ATOM 294 C TYR A 68 -2.235 -4.857 -10.084 1.00 0.00 C ATOM 295 O TYR A 68 -3.173 -4.094 -9.946 1.00 0.00 O ATOM 296 CB TYR A 68 -1.810 -6.379 -12.053 1.00 0.00 C ATOM 297 CG TYR A 68 -2.452 -5.387 -13.000 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.595 -5.746 -13.725 1.00 0.00 C ATOM 299 CD2 TYR A 68 -1.897 -4.110 -13.156 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.183 -4.828 -14.604 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.485 -3.194 -14.036 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.628 -3.553 -14.759 1.00 0.00 C ATOM 303 OH TYR A 68 -4.207 -2.649 -15.626 1.00 0.00 O ATOM 0 H TYR A 68 -4.385 -5.878 -11.435 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.973 -6.956 -9.952 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.737 -6.195 -11.995 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.940 -7.392 -12.434 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.023 -6.730 -13.606 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.015 -3.832 -12.597 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.065 -5.104 -15.162 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.056 -2.210 -14.157 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.549 -1.967 -15.875 1.00 0.00 H new ATOM 313 N ILE A 69 -1.018 -4.515 -9.756 1.00 0.00 N ATOM 314 CA ILE A 69 -0.739 -3.160 -9.197 1.00 0.00 C ATOM 315 C ILE A 69 0.615 -2.655 -9.709 1.00 0.00 C ATOM 316 O ILE A 69 1.650 -3.229 -9.422 1.00 0.00 O ATOM 317 CB ILE A 69 -0.728 -3.354 -7.676 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.477 -2.009 -6.991 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.370 -4.342 -7.274 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.252 -1.955 -5.673 1.00 0.00 C ATOM 0 H ILE A 69 -0.201 -5.118 -9.852 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.479 -2.418 -9.495 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.694 -3.752 -7.365 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.589 -1.877 -6.804 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.790 -1.193 -7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.366 -4.470 -6.192 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.188 -5.304 -7.754 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.339 -3.957 -7.590 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.073 -0.997 -5.185 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.318 -2.067 -5.873 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.918 -2.762 -5.021 1.00 0.00 H new ATOM 332 N CYS A 70 0.610 -1.594 -10.474 1.00 0.00 N ATOM 333 CA CYS A 70 1.890 -1.055 -11.019 1.00 0.00 C ATOM 334 C CYS A 70 2.491 -0.021 -10.064 1.00 0.00 C ATOM 335 O CYS A 70 1.810 0.865 -9.585 1.00 0.00 O ATOM 336 CB CYS A 70 1.514 -0.387 -12.343 1.00 0.00 C ATOM 337 SG CYS A 70 1.227 -1.649 -13.608 1.00 0.00 S ATOM 0 H CYS A 70 -0.227 -1.078 -10.745 1.00 0.00 H new ATOM 0 HA CYS A 70 2.634 -1.841 -11.149 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.618 0.220 -12.213 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.311 0.285 -12.661 1.00 0.00 H new ATOM 342 N PHE A 71 3.767 -0.123 -9.805 1.00 0.00 N ATOM 343 CA PHE A 71 4.437 0.857 -8.901 1.00 0.00 C ATOM 344 C PHE A 71 5.226 1.857 -9.747 1.00 0.00 C ATOM 345 O PHE A 71 6.441 1.804 -9.820 1.00 0.00 O ATOM 346 CB PHE A 71 5.374 0.022 -8.028 1.00 0.00 C ATOM 347 CG PHE A 71 4.584 -0.624 -6.914 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.267 0.110 -5.765 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.168 -1.954 -7.031 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.534 -0.487 -4.733 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.436 -2.553 -6.000 1.00 0.00 C ATOM 352 CZ PHE A 71 3.119 -1.819 -4.851 1.00 0.00 C ATOM 0 H PHE A 71 4.378 -0.847 -10.183 1.00 0.00 H new ATOM 0 HA PHE A 71 3.733 1.425 -8.292 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.865 -0.742 -8.631 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.160 0.653 -7.612 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.588 1.137 -5.675 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.412 -2.519 -7.918 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.289 0.079 -3.847 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.116 -3.580 -6.091 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.554 -2.281 -4.055 1.00 0.00 H new ATOM 362 N CYS A 72 4.537 2.752 -10.404 1.00 0.00 N ATOM 363 CA CYS A 72 5.222 3.751 -11.274 1.00 0.00 C ATOM 364 C CYS A 72 5.598 5.003 -10.481 1.00 0.00 C ATOM 365 O CYS A 72 5.423 5.070 -9.280 1.00 0.00 O ATOM 366 CB CYS A 72 4.193 4.092 -12.351 1.00 0.00 C ATOM 367 SG CYS A 72 3.871 2.623 -13.355 1.00 0.00 S ATOM 0 H CYS A 72 3.521 2.834 -10.375 1.00 0.00 H new ATOM 0 HA CYS A 72 6.151 3.361 -11.690 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.269 4.441 -11.890 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.562 4.903 -12.979 1.00 0.00 H new ATOM 372 N LEU A 73 6.115 5.994 -11.158 1.00 0.00 N ATOM 373 CA LEU A 73 6.512 7.261 -10.470 1.00 0.00 C ATOM 374 C LEU A 73 5.287 7.900 -9.792 1.00 0.00 C ATOM 375 O LEU A 73 4.166 7.655 -10.197 1.00 0.00 O ATOM 376 CB LEU A 73 7.048 8.164 -11.586 1.00 0.00 C ATOM 377 CG LEU A 73 8.577 8.124 -11.597 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.051 6.715 -11.965 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.103 9.123 -12.630 1.00 0.00 C ATOM 0 H LEU A 73 6.281 5.981 -12.164 1.00 0.00 H new ATOM 0 HA LEU A 73 7.255 7.097 -9.689 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.660 7.835 -12.550 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.703 9.187 -11.436 1.00 0.00 H new ATOM 0 HG LEU A 73 8.954 8.386 -10.609 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.141 6.688 -11.972 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.675 6.002 -11.231 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.675 6.451 -12.953 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.193 9.096 -12.640 1.00 0.00 H new ATOM 0 HD22 LEU A 73 8.725 8.859 -13.617 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.767 10.127 -12.370 1.00 0.00 H new ATOM 391 N PRO A 74 5.530 8.698 -8.775 1.00 0.00 N ATOM 392 CA PRO A 74 4.412 9.354 -8.049 1.00 0.00 C ATOM 393 C PRO A 74 3.690 10.373 -8.940 1.00 0.00 C ATOM 394 O PRO A 74 2.601 10.813 -8.624 1.00 0.00 O ATOM 395 CB PRO A 74 5.101 10.041 -6.871 1.00 0.00 C ATOM 396 CG PRO A 74 6.511 10.241 -7.319 1.00 0.00 C ATOM 397 CD PRO A 74 6.839 9.078 -8.214 1.00 0.00 C ATOM 0 HA PRO A 74 3.643 8.648 -7.736 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.623 10.991 -6.632 1.00 0.00 H new ATOM 0 HB3 PRO A 74 5.055 9.426 -5.972 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.619 11.185 -7.853 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.188 10.278 -6.466 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.545 9.359 -8.996 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.291 8.257 -7.657 1.00 0.00 H new ATOM 405 N ALA A 75 4.280 10.749 -10.050 1.00 0.00 N ATOM 406 CA ALA A 75 3.617 11.735 -10.954 1.00 0.00 C ATOM 407 C ALA A 75 2.936 11.019 -12.128 1.00 0.00 C ATOM 408 O ALA A 75 2.655 11.624 -13.146 1.00 0.00 O ATOM 409 CB ALA A 75 4.749 12.630 -11.458 1.00 0.00 C ATOM 0 H ALA A 75 5.190 10.415 -10.366 1.00 0.00 H new ATOM 0 HA ALA A 75 2.840 12.303 -10.441 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.344 13.385 -12.132 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.230 13.120 -10.611 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.482 12.024 -11.991 1.00 0.00 H new ATOM 415 N PHE A 76 2.672 9.738 -12.000 1.00 0.00 N ATOM 416 CA PHE A 76 2.013 8.994 -13.115 1.00 0.00 C ATOM 417 C PHE A 76 0.720 8.337 -12.625 1.00 0.00 C ATOM 418 O PHE A 76 0.592 7.989 -11.467 1.00 0.00 O ATOM 419 CB PHE A 76 3.032 7.936 -13.535 1.00 0.00 C ATOM 420 CG PHE A 76 4.186 8.605 -14.242 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.079 9.407 -13.521 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.363 8.423 -15.619 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.152 10.023 -14.175 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.437 9.041 -16.272 1.00 0.00 C ATOM 425 CZ PHE A 76 6.331 9.840 -15.550 1.00 0.00 C ATOM 0 H PHE A 76 2.885 9.180 -11.173 1.00 0.00 H new ATOM 0 HA PHE A 76 1.737 9.647 -13.943 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.392 7.394 -12.660 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.563 7.204 -14.193 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.940 9.550 -12.460 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.673 7.807 -16.177 1.00 0.00 H new ATOM 0 HE1 PHE A 76 6.842 10.640 -13.618 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.575 8.901 -17.334 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.159 10.315 -16.055 1.00 0.00 H new ATOM 435 N GLU A 77 -0.239 8.170 -13.503 1.00 0.00 N ATOM 436 CA GLU A 77 -1.530 7.539 -13.097 1.00 0.00 C ATOM 437 C GLU A 77 -2.071 6.655 -14.224 1.00 0.00 C ATOM 438 O GLU A 77 -1.529 6.620 -15.315 1.00 0.00 O ATOM 439 CB GLU A 77 -2.478 8.711 -12.835 1.00 0.00 C ATOM 440 CG GLU A 77 -3.390 8.376 -11.654 1.00 0.00 C ATOM 441 CD GLU A 77 -2.777 8.922 -10.363 1.00 0.00 C ATOM 442 OE1 GLU A 77 -1.596 8.700 -10.152 1.00 0.00 O ATOM 443 OE2 GLU A 77 -3.499 9.552 -9.608 1.00 0.00 O ATOM 0 H GLU A 77 -0.182 8.444 -14.484 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.417 6.900 -12.222 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.906 9.614 -12.622 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -3.076 8.914 -13.723 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.378 8.808 -11.811 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.522 7.297 -11.578 1.00 0.00 H new ATOM 450 N GLY A 78 -3.136 5.940 -13.964 1.00 0.00 N ATOM 451 CA GLY A 78 -3.725 5.050 -15.008 1.00 0.00 C ATOM 452 C GLY A 78 -3.590 3.591 -14.566 1.00 0.00 C ATOM 453 O GLY A 78 -2.737 3.255 -13.766 1.00 0.00 O ATOM 0 H GLY A 78 -3.625 5.935 -13.069 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.775 5.299 -15.164 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.217 5.202 -15.960 1.00 0.00 H new ATOM 457 N ARG A 79 -4.423 2.722 -15.086 1.00 0.00 N ATOM 458 CA ARG A 79 -4.344 1.276 -14.699 1.00 0.00 C ATOM 459 C ARG A 79 -2.960 0.716 -15.040 1.00 0.00 C ATOM 460 O ARG A 79 -2.353 0.012 -14.255 1.00 0.00 O ATOM 461 CB ARG A 79 -5.424 0.577 -15.528 1.00 0.00 C ATOM 462 CG ARG A 79 -6.053 -0.550 -14.702 1.00 0.00 C ATOM 463 CD ARG A 79 -6.728 -1.565 -15.633 1.00 0.00 C ATOM 464 NE ARG A 79 -8.197 -1.387 -15.406 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.920 -0.583 -16.160 1.00 0.00 C ATOM 466 NH1 ARG A 79 -8.362 0.266 -16.992 1.00 0.00 N ATOM 467 NH2 ARG A 79 -10.221 -0.620 -16.065 1.00 0.00 N ATOM 0 H ARG A 79 -5.153 2.950 -15.761 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.496 1.127 -13.630 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.189 1.294 -15.827 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.991 0.173 -16.443 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.288 -1.045 -14.104 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.785 -0.138 -14.007 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.465 -1.380 -16.674 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.414 -2.583 -15.401 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.649 -1.900 -14.650 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.346 0.314 -17.066 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.945 0.877 -17.564 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.667 -1.266 -15.413 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.792 -0.003 -16.643 1.00 0.00 H new ATOM 481 N ASN A 80 -2.457 1.036 -16.205 1.00 0.00 N ATOM 482 CA ASN A 80 -1.109 0.542 -16.609 1.00 0.00 C ATOM 483 C ASN A 80 -0.141 1.722 -16.725 1.00 0.00 C ATOM 484 O ASN A 80 0.749 1.728 -17.553 1.00 0.00 O ATOM 485 CB ASN A 80 -1.319 -0.119 -17.972 1.00 0.00 C ATOM 486 CG ASN A 80 -2.075 -1.436 -17.789 1.00 0.00 C ATOM 487 OD1 ASN A 80 -1.823 -2.170 -16.853 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.999 -1.770 -18.648 1.00 0.00 N ATOM 0 H ASN A 80 -2.926 1.621 -16.896 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.684 -0.154 -15.886 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.880 0.546 -18.628 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.357 -0.303 -18.451 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.509 -2.646 -18.534 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -3.211 -1.155 -19.434 1.00 0.00 H new ATOM 495 N CYS A 81 -0.318 2.724 -15.897 1.00 0.00 N ATOM 496 CA CYS A 81 0.575 3.929 -15.937 1.00 0.00 C ATOM 497 C CYS A 81 0.602 4.537 -17.343 1.00 0.00 C ATOM 498 O CYS A 81 1.653 4.831 -17.881 1.00 0.00 O ATOM 499 CB CYS A 81 1.967 3.432 -15.543 1.00 0.00 C ATOM 500 SG CYS A 81 1.923 2.782 -13.857 1.00 0.00 S ATOM 0 H CYS A 81 -1.050 2.760 -15.188 1.00 0.00 H new ATOM 0 HA CYS A 81 0.221 4.708 -15.262 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.297 2.656 -16.234 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.688 4.247 -15.611 1.00 0.00 H new ATOM 505 N GLU A 82 -0.549 4.730 -17.934 1.00 0.00 N ATOM 506 CA GLU A 82 -0.601 5.325 -19.303 1.00 0.00 C ATOM 507 C GLU A 82 -1.090 6.779 -19.239 1.00 0.00 C ATOM 508 O GLU A 82 -1.568 7.321 -20.218 1.00 0.00 O ATOM 509 CB GLU A 82 -1.589 4.452 -20.087 1.00 0.00 C ATOM 510 CG GLU A 82 -2.960 4.460 -19.401 1.00 0.00 C ATOM 511 CD GLU A 82 -4.023 3.955 -20.380 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.933 2.808 -20.782 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.908 4.727 -20.711 1.00 0.00 O ATOM 0 H GLU A 82 -1.456 4.501 -17.527 1.00 0.00 H new ATOM 0 HA GLU A 82 0.381 5.347 -19.776 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.683 4.822 -21.108 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.212 3.431 -20.152 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.938 3.828 -18.513 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.206 5.468 -19.068 1.00 0.00 H new ATOM 520 N THR A 83 -0.977 7.412 -18.094 1.00 0.00 N ATOM 521 CA THR A 83 -1.435 8.827 -17.968 1.00 0.00 C ATOM 522 C THR A 83 -0.484 9.614 -17.061 1.00 0.00 C ATOM 523 O THR A 83 -0.291 9.274 -15.909 1.00 0.00 O ATOM 524 CB THR A 83 -2.825 8.735 -17.337 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.660 7.925 -18.151 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.430 10.135 -17.216 1.00 0.00 C ATOM 0 H THR A 83 -0.587 7.007 -17.243 1.00 0.00 H new ATOM 0 HA THR A 83 -1.455 9.343 -18.928 1.00 0.00 H new ATOM 0 HB THR A 83 -2.743 8.292 -16.344 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.551 7.864 -17.747 1.00 0.00 H new ATOM 0 HG21 THR A 83 -4.420 10.066 -16.766 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.789 10.755 -16.589 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.512 10.583 -18.206 1.00 0.00 H new ATOM 534 N HIS A 84 0.111 10.660 -17.576 1.00 0.00 N ATOM 535 CA HIS A 84 1.052 11.474 -16.751 1.00 0.00 C ATOM 536 C HIS A 84 0.277 12.516 -15.941 1.00 0.00 C ATOM 537 O HIS A 84 -0.511 13.272 -16.478 1.00 0.00 O ATOM 538 CB HIS A 84 1.973 12.159 -17.763 1.00 0.00 C ATOM 539 CG HIS A 84 3.219 12.631 -17.068 1.00 0.00 C ATOM 540 ND1 HIS A 84 4.469 12.562 -17.663 1.00 0.00 N ATOM 541 CD2 HIS A 84 3.424 13.181 -15.828 1.00 0.00 C ATOM 542 CE1 HIS A 84 5.362 13.059 -16.788 1.00 0.00 C ATOM 543 NE2 HIS A 84 4.778 13.450 -15.651 1.00 0.00 N ATOM 0 H HIS A 84 -0.015 10.985 -18.534 1.00 0.00 H new ATOM 0 HA HIS A 84 1.609 10.867 -16.038 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.231 11.466 -18.563 1.00 0.00 H new ATOM 0 HB3 HIS A 84 1.460 13.002 -18.225 1.00 0.00 H new ATOM 0 HD2 HIS A 84 2.651 13.376 -15.099 1.00 0.00 H new ATOM 0 HE1 HIS A 84 6.422 13.133 -16.981 1.00 0.00 H new ATOM 0 HE2 HIS A 84 5.227 13.857 -14.831 1.00 0.00 H new ATOM 551 N LYS A 85 0.496 12.559 -14.651 1.00 0.00 N ATOM 552 CA LYS A 85 -0.227 13.550 -13.795 1.00 0.00 C ATOM 553 C LYS A 85 0.300 14.962 -14.063 1.00 0.00 C ATOM 554 O LYS A 85 1.448 15.147 -14.423 1.00 0.00 O ATOM 555 CB LYS A 85 0.073 13.133 -12.354 1.00 0.00 C ATOM 556 CG LYS A 85 -0.641 11.815 -12.044 1.00 0.00 C ATOM 557 CD LYS A 85 -1.996 12.107 -11.396 1.00 0.00 C ATOM 558 CE LYS A 85 -3.083 12.129 -12.473 1.00 0.00 C ATOM 559 NZ LYS A 85 -4.369 12.110 -11.721 1.00 0.00 N ATOM 0 H LYS A 85 1.145 11.950 -14.153 1.00 0.00 H new ATOM 0 HA LYS A 85 -1.298 13.563 -13.999 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.148 13.018 -12.214 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.257 13.909 -11.663 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.780 11.241 -12.960 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.030 11.207 -11.376 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.225 11.347 -10.649 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.964 13.065 -10.877 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.003 13.019 -13.097 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -3.000 11.267 -13.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -5.164 12.123 -12.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.420 11.248 -11.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -4.423 12.945 -11.104 1.00 0.00 H new ATOM 573 N ASP A 86 -0.532 15.958 -13.892 1.00 0.00 N ATOM 574 CA ASP A 86 -0.089 17.364 -14.135 1.00 0.00 C ATOM 575 C ASP A 86 -1.009 18.345 -13.397 1.00 0.00 C ATOM 576 O ASP A 86 -1.563 19.252 -13.987 1.00 0.00 O ATOM 577 CB ASP A 86 -0.189 17.561 -15.653 1.00 0.00 C ATOM 578 CG ASP A 86 -1.625 17.310 -16.124 1.00 0.00 C ATOM 579 OD1 ASP A 86 -1.973 16.156 -16.309 1.00 0.00 O ATOM 580 OD2 ASP A 86 -2.350 18.276 -16.291 1.00 0.00 O ATOM 0 H ASP A 86 -1.502 15.857 -13.594 1.00 0.00 H new ATOM 0 HA ASP A 86 0.922 17.546 -13.771 1.00 0.00 H new ATOM 0 HB2 ASP A 86 0.117 18.573 -15.917 1.00 0.00 H new ATOM 0 HB3 ASP A 86 0.493 16.879 -16.162 1.00 0.00 H new ATOM 585 N ASP A 87 -1.170 18.163 -12.111 1.00 0.00 N ATOM 586 CA ASP A 87 -2.051 19.079 -11.325 1.00 0.00 C ATOM 587 C ASP A 87 -1.283 20.344 -10.933 1.00 0.00 C ATOM 588 O ASP A 87 -1.620 21.437 -11.347 1.00 0.00 O ATOM 589 CB ASP A 87 -2.441 18.282 -10.079 1.00 0.00 C ATOM 590 CG ASP A 87 -3.472 17.217 -10.457 1.00 0.00 C ATOM 591 OD1 ASP A 87 -3.062 16.136 -10.847 1.00 0.00 O ATOM 592 OD2 ASP A 87 -4.654 17.500 -10.351 1.00 0.00 O ATOM 0 H ASP A 87 -0.729 17.419 -11.571 1.00 0.00 H new ATOM 0 HA ASP A 87 -2.924 19.400 -11.893 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -1.559 17.812 -9.644 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -2.852 18.949 -9.322 1.00 0.00 H new ATOM 597 N GLY A 88 -0.253 20.200 -10.139 1.00 0.00 N ATOM 598 CA GLY A 88 0.545 21.389 -9.714 1.00 0.00 C ATOM 599 C GLY A 88 0.023 21.902 -8.371 1.00 0.00 C ATOM 600 O GLY A 88 -0.045 21.170 -7.401 1.00 0.00 O ATOM 0 H GLY A 88 0.070 19.308 -9.766 1.00 0.00 H new ATOM 0 HA2 GLY A 88 1.598 21.121 -9.628 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.476 22.174 -10.467 1.00 0.00 H new ATOM 604 N SER A 89 -0.348 23.157 -8.310 1.00 0.00 N ATOM 605 CA SER A 89 -0.869 23.728 -7.032 1.00 0.00 C ATOM 606 C SER A 89 -2.236 24.377 -7.262 1.00 0.00 C ATOM 607 O SER A 89 -2.646 24.602 -8.384 1.00 0.00 O ATOM 608 CB SER A 89 0.161 24.779 -6.620 1.00 0.00 C ATOM 609 OG SER A 89 0.176 24.891 -5.203 1.00 0.00 O ATOM 0 H SER A 89 -0.312 23.811 -9.092 1.00 0.00 H new ATOM 0 HA SER A 89 -1.004 22.967 -6.264 1.00 0.00 H new ATOM 0 HB2 SER A 89 1.149 24.499 -6.985 1.00 0.00 H new ATOM 0 HB3 SER A 89 -0.084 25.741 -7.070 1.00 0.00 H new ATOM 0 HG SER A 89 0.837 25.563 -4.935 1.00 0.00 H new ATOM 615 N ALA A 90 -2.947 24.681 -6.202 1.00 0.00 N ATOM 616 CA ALA A 90 -4.299 25.320 -6.335 1.00 0.00 C ATOM 617 C ALA A 90 -5.195 24.505 -7.277 1.00 0.00 C ATOM 618 O ALA A 90 -6.075 25.094 -7.883 1.00 0.00 O ATOM 619 CB ALA A 90 -4.035 26.713 -6.918 1.00 0.00 C ATOM 620 OXT ALA A 90 -4.985 23.307 -7.373 1.00 0.00 O ATOM 0 H ALA A 90 -2.647 24.513 -5.242 1.00 0.00 H new ATOM 0 HA ALA A 90 -4.816 25.371 -5.377 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -4.981 27.240 -7.043 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -3.393 27.275 -6.240 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -3.543 26.615 -7.886 1.00 0.00 H new TER 626 ALA A 90