USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 299 hydrogens (11 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 180:sc= -1.24 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.0441 X(o=-1.3,f=-1.2) USER MOD Set 2.1: A 57 ASN : amide:sc= -0.899! C(o=-4.2!,f=-6.6!) USER MOD Set 2.2: A 84 HIS : no HD1:sc= -3.33! C(o=-4.2!,f=-5.5!) USER MOD Single : A 45 SER OG : rot 31:sc= 0.0866 USER MOD Single : A 49 GLN : amide:sc= -1.59 K(o=-1.6,f=-10!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -1.12 K(o=-1.1,f=-4.9!) USER MOD Single : A 66 GLN : amide:sc=-0.000332 K(o=-0.00033,f=-0.58) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 85 LYS NZ :NH3+ -162:sc= 1.17 (180deg=0.985) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD Single : A 91 FUC O2 : rot 29:sc= 0.0293 USER MOD Single : A 91 FUC O3 : rot -92:sc= 0.0071 USER MOD Single : A 91 FUC O4 : rot -90:sc= 0.00875 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 0.338 -20.590 -9.487 1.00 0.00 N ATOM 2 CA SER A 45 -1.132 -20.760 -9.677 1.00 0.00 C ATOM 3 C SER A 45 -1.765 -19.434 -10.109 1.00 0.00 C ATOM 4 O SER A 45 -2.189 -19.280 -11.240 1.00 0.00 O ATOM 5 CB SER A 45 -1.661 -21.186 -8.309 1.00 0.00 C ATOM 6 OG SER A 45 -1.147 -22.473 -7.987 1.00 0.00 O ATOM 0 HA SER A 45 -1.367 -21.491 -10.450 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.364 -20.463 -7.550 1.00 0.00 H new ATOM 0 HB3 SER A 45 -2.751 -21.209 -8.318 1.00 0.00 H new ATOM 0 HG SER A 45 -0.260 -22.581 -8.389 1.00 0.00 H new ATOM 14 N ASP A 46 -1.830 -18.480 -9.216 1.00 0.00 N ATOM 15 CA ASP A 46 -2.435 -17.159 -9.564 1.00 0.00 C ATOM 16 C ASP A 46 -1.336 -16.117 -9.784 1.00 0.00 C ATOM 17 O ASP A 46 -1.359 -15.046 -9.207 1.00 0.00 O ATOM 18 CB ASP A 46 -3.296 -16.788 -8.355 1.00 0.00 C ATOM 19 CG ASP A 46 -4.591 -16.125 -8.832 1.00 0.00 C ATOM 20 OD1 ASP A 46 -5.113 -16.556 -9.847 1.00 0.00 O ATOM 21 OD2 ASP A 46 -5.036 -15.199 -8.175 1.00 0.00 O ATOM 0 H ASP A 46 -1.489 -18.559 -8.258 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.020 -17.200 -10.483 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -3.525 -17.680 -7.772 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.748 -16.111 -7.700 1.00 0.00 H new ATOM 26 N GLY A 47 -0.373 -16.425 -10.616 1.00 0.00 N ATOM 27 CA GLY A 47 0.734 -15.460 -10.881 1.00 0.00 C ATOM 28 C GLY A 47 0.844 -15.204 -12.385 1.00 0.00 C ATOM 29 O GLY A 47 1.913 -14.933 -12.900 1.00 0.00 O ATOM 0 H GLY A 47 -0.307 -17.307 -11.124 1.00 0.00 H new ATOM 0 HA2 GLY A 47 0.547 -14.524 -10.355 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.675 -15.857 -10.500 1.00 0.00 H new ATOM 33 N ASP A 48 -0.255 -15.287 -13.092 1.00 0.00 N ATOM 34 CA ASP A 48 -0.224 -15.049 -14.566 1.00 0.00 C ATOM 35 C ASP A 48 -0.967 -13.755 -14.909 1.00 0.00 C ATOM 36 O ASP A 48 -1.514 -13.610 -15.986 1.00 0.00 O ATOM 37 CB ASP A 48 -0.938 -16.255 -15.178 1.00 0.00 C ATOM 38 CG ASP A 48 -0.164 -17.532 -14.844 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.394 -18.078 -13.778 1.00 0.00 O ATOM 40 OD2 ASP A 48 0.646 -17.941 -15.660 1.00 0.00 O ATOM 0 H ASP A 48 -1.174 -15.510 -12.710 1.00 0.00 H new ATOM 0 HA ASP A 48 0.792 -14.942 -14.945 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -1.955 -16.323 -14.792 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -1.014 -16.136 -16.259 1.00 0.00 H new ATOM 45 N GLN A 49 -0.988 -12.815 -13.998 1.00 0.00 N ATOM 46 CA GLN A 49 -1.693 -11.525 -14.260 1.00 0.00 C ATOM 47 C GLN A 49 -0.716 -10.494 -14.831 1.00 0.00 C ATOM 48 O GLN A 49 -1.098 -9.612 -15.579 1.00 0.00 O ATOM 49 CB GLN A 49 -2.210 -11.073 -12.898 1.00 0.00 C ATOM 50 CG GLN A 49 -3.536 -11.775 -12.595 1.00 0.00 C ATOM 51 CD GLN A 49 -3.271 -13.038 -11.773 1.00 0.00 C ATOM 52 OE1 GLN A 49 -2.201 -13.610 -11.845 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.207 -13.500 -10.991 1.00 0.00 N ATOM 0 H GLN A 49 -0.546 -12.886 -13.082 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.498 -11.636 -14.986 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.478 -11.306 -12.124 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.349 -9.992 -12.891 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.197 -11.104 -12.047 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.043 -12.033 -13.525 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.105 -13.019 -10.931 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.041 -14.342 -10.439 1.00 0.00 H new ATOM 62 N CYS A 50 0.542 -10.601 -14.485 1.00 0.00 N ATOM 63 CA CYS A 50 1.554 -9.633 -15.004 1.00 0.00 C ATOM 64 C CYS A 50 2.466 -10.322 -16.021 1.00 0.00 C ATOM 65 O CYS A 50 3.622 -9.969 -16.171 1.00 0.00 O ATOM 66 CB CYS A 50 2.351 -9.198 -13.775 1.00 0.00 C ATOM 67 SG CYS A 50 3.326 -7.727 -14.179 1.00 0.00 S ATOM 0 H CYS A 50 0.912 -11.320 -13.863 1.00 0.00 H new ATOM 0 HA CYS A 50 1.095 -8.785 -15.512 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.675 -8.984 -12.947 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.008 -10.005 -13.450 1.00 0.00 H new ATOM 72 N ALA A 51 1.954 -11.304 -16.718 1.00 0.00 N ATOM 73 CA ALA A 51 2.783 -12.028 -17.728 1.00 0.00 C ATOM 74 C ALA A 51 2.825 -11.248 -19.047 1.00 0.00 C ATOM 75 O ALA A 51 3.756 -11.374 -19.819 1.00 0.00 O ATOM 76 CB ALA A 51 2.083 -13.374 -17.924 1.00 0.00 C ATOM 0 H ALA A 51 0.994 -11.637 -16.631 1.00 0.00 H new ATOM 0 HA ALA A 51 3.816 -12.147 -17.400 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.633 -13.967 -18.655 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.049 -13.908 -16.974 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.067 -13.207 -18.283 1.00 0.00 H new ATOM 82 N SER A 52 1.822 -10.447 -19.309 1.00 0.00 N ATOM 83 CA SER A 52 1.800 -9.659 -20.579 1.00 0.00 C ATOM 84 C SER A 52 2.387 -8.257 -20.363 1.00 0.00 C ATOM 85 O SER A 52 2.173 -7.362 -21.157 1.00 0.00 O ATOM 86 CB SER A 52 0.324 -9.565 -20.958 1.00 0.00 C ATOM 87 OG SER A 52 -0.182 -10.872 -21.200 1.00 0.00 O ATOM 0 H SER A 52 1.018 -10.305 -18.698 1.00 0.00 H new ATOM 0 HA SER A 52 2.399 -10.129 -21.359 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.240 -9.087 -20.157 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.203 -8.945 -21.847 1.00 0.00 H new ATOM 0 HG SER A 52 -1.130 -10.816 -21.442 1.00 0.00 H new ATOM 93 N SER A 53 3.129 -8.057 -19.295 1.00 0.00 N ATOM 94 CA SER A 53 3.738 -6.711 -19.023 1.00 0.00 C ATOM 95 C SER A 53 2.673 -5.598 -19.105 1.00 0.00 C ATOM 96 O SER A 53 2.718 -4.768 -19.993 1.00 0.00 O ATOM 97 CB SER A 53 4.800 -6.526 -20.111 1.00 0.00 C ATOM 98 OG SER A 53 5.765 -7.564 -20.006 1.00 0.00 O ATOM 0 H SER A 53 3.340 -8.771 -18.598 1.00 0.00 H new ATOM 0 HA SER A 53 4.165 -6.654 -18.022 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.335 -6.545 -21.097 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.281 -5.554 -20.004 1.00 0.00 H new ATOM 0 HG SER A 53 6.445 -7.450 -20.702 1.00 0.00 H new ATOM 104 N PRO A 54 1.743 -5.609 -18.173 1.00 0.00 N ATOM 105 CA PRO A 54 0.676 -4.577 -18.167 1.00 0.00 C ATOM 106 C PRO A 54 1.240 -3.227 -17.715 1.00 0.00 C ATOM 107 O PRO A 54 0.938 -2.197 -18.288 1.00 0.00 O ATOM 108 CB PRO A 54 -0.336 -5.108 -17.156 1.00 0.00 C ATOM 109 CG PRO A 54 0.450 -5.999 -16.249 1.00 0.00 C ATOM 110 CD PRO A 54 1.591 -6.560 -17.058 1.00 0.00 C ATOM 0 HA PRO A 54 0.239 -4.410 -19.151 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.803 -4.294 -16.601 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.137 -5.657 -17.651 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.824 -5.441 -15.391 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.177 -6.801 -15.859 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.503 -6.629 -16.466 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.368 -7.564 -17.418 1.00 0.00 H new ATOM 118 N CYS A 55 2.056 -3.229 -16.692 1.00 0.00 N ATOM 119 CA CYS A 55 2.646 -1.945 -16.196 1.00 0.00 C ATOM 120 C CYS A 55 3.630 -1.394 -17.234 1.00 0.00 C ATOM 121 O CYS A 55 4.467 -2.115 -17.744 1.00 0.00 O ATOM 122 CB CYS A 55 3.389 -2.298 -14.898 1.00 0.00 C ATOM 123 SG CYS A 55 2.274 -3.116 -13.718 1.00 0.00 S ATOM 0 H CYS A 55 2.340 -4.063 -16.178 1.00 0.00 H new ATOM 0 HA CYS A 55 1.883 -1.186 -16.025 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.232 -2.952 -15.122 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.799 -1.393 -14.450 1.00 0.00 H new ATOM 128 N GLN A 56 3.535 -0.126 -17.551 1.00 0.00 N ATOM 129 CA GLN A 56 4.467 0.467 -18.561 1.00 0.00 C ATOM 130 C GLN A 56 5.060 1.782 -18.044 1.00 0.00 C ATOM 131 O GLN A 56 4.906 2.133 -16.891 1.00 0.00 O ATOM 132 CB GLN A 56 3.614 0.712 -19.811 1.00 0.00 C ATOM 133 CG GLN A 56 2.429 1.620 -19.471 1.00 0.00 C ATOM 134 CD GLN A 56 1.661 1.958 -20.749 1.00 0.00 C ATOM 135 OE1 GLN A 56 1.746 3.061 -21.250 1.00 0.00 O ATOM 136 NE2 GLN A 56 0.908 1.046 -21.301 1.00 0.00 N ATOM 0 H GLN A 56 2.855 0.523 -17.156 1.00 0.00 H new ATOM 0 HA GLN A 56 5.308 -0.194 -18.770 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.222 1.171 -20.591 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.253 -0.238 -20.206 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.770 1.124 -18.759 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.783 2.534 -18.994 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.837 0.120 -20.880 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.391 1.259 -22.154 1.00 0.00 H new ATOM 145 N ASN A 57 5.742 2.510 -18.898 1.00 0.00 N ATOM 146 CA ASN A 57 6.364 3.810 -18.483 1.00 0.00 C ATOM 147 C ASN A 57 7.255 3.623 -17.249 1.00 0.00 C ATOM 148 O ASN A 57 7.199 4.397 -16.310 1.00 0.00 O ATOM 149 CB ASN A 57 5.191 4.744 -18.165 1.00 0.00 C ATOM 150 CG ASN A 57 4.619 5.323 -19.465 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.176 5.139 -20.530 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.520 6.024 -19.420 1.00 0.00 N ATOM 0 H ASN A 57 5.896 2.257 -19.874 1.00 0.00 H new ATOM 0 HA ASN A 57 7.003 4.215 -19.268 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.416 4.198 -17.627 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.524 5.551 -17.512 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.130 6.416 -20.277 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.051 6.180 -18.528 1.00 0.00 H new ATOM 159 N GLY A 58 8.078 2.605 -17.249 1.00 0.00 N ATOM 160 CA GLY A 58 8.984 2.361 -16.086 1.00 0.00 C ATOM 161 C GLY A 58 8.159 2.146 -14.815 1.00 0.00 C ATOM 162 O GLY A 58 8.608 2.431 -13.720 1.00 0.00 O ATOM 0 H GLY A 58 8.162 1.929 -18.008 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.607 1.487 -16.277 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.656 3.209 -15.954 1.00 0.00 H new ATOM 166 N GLY A 59 6.957 1.646 -14.952 1.00 0.00 N ATOM 167 CA GLY A 59 6.099 1.409 -13.755 1.00 0.00 C ATOM 168 C GLY A 59 6.383 0.015 -13.193 1.00 0.00 C ATOM 169 O GLY A 59 6.750 -0.890 -13.919 1.00 0.00 O ATOM 0 H GLY A 59 6.533 1.392 -15.844 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.297 2.166 -12.996 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.047 1.497 -14.025 1.00 0.00 H new ATOM 173 N SER A 60 6.214 -0.163 -11.907 1.00 0.00 N ATOM 174 CA SER A 60 6.471 -1.499 -11.292 1.00 0.00 C ATOM 175 C SER A 60 5.191 -2.337 -11.310 1.00 0.00 C ATOM 176 O SER A 60 4.096 -1.808 -11.374 1.00 0.00 O ATOM 177 CB SER A 60 6.905 -1.202 -9.859 1.00 0.00 C ATOM 178 OG SER A 60 8.277 -0.827 -9.852 1.00 0.00 O ATOM 0 H SER A 60 5.909 0.561 -11.256 1.00 0.00 H new ATOM 0 HA SER A 60 7.230 -2.066 -11.831 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.295 -0.401 -9.441 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.753 -2.080 -9.231 1.00 0.00 H new ATOM 183 N CYS A 61 5.320 -3.638 -11.261 1.00 0.00 N ATOM 184 CA CYS A 61 4.111 -4.516 -11.283 1.00 0.00 C ATOM 185 C CYS A 61 4.068 -5.405 -10.038 1.00 0.00 C ATOM 186 O CYS A 61 5.086 -5.865 -9.557 1.00 0.00 O ATOM 187 CB CYS A 61 4.266 -5.365 -12.545 1.00 0.00 C ATOM 188 SG CYS A 61 2.782 -6.374 -12.781 1.00 0.00 S ATOM 0 H CYS A 61 6.211 -4.131 -11.207 1.00 0.00 H new ATOM 0 HA CYS A 61 3.185 -3.940 -11.286 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.423 -4.722 -13.411 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.144 -6.005 -12.460 1.00 0.00 H new ATOM 193 N LYS A 62 2.891 -5.650 -9.522 1.00 0.00 N ATOM 194 CA LYS A 62 2.759 -6.512 -8.313 1.00 0.00 C ATOM 195 C LYS A 62 1.557 -7.447 -8.468 1.00 0.00 C ATOM 196 O LYS A 62 0.464 -7.019 -8.793 1.00 0.00 O ATOM 197 CB LYS A 62 2.539 -5.538 -7.152 1.00 0.00 C ATOM 198 CG LYS A 62 3.321 -6.015 -5.926 1.00 0.00 C ATOM 199 CD LYS A 62 3.055 -5.071 -4.752 1.00 0.00 C ATOM 200 CE LYS A 62 3.474 -5.748 -3.446 1.00 0.00 C ATOM 201 NZ LYS A 62 4.871 -5.288 -3.206 1.00 0.00 N ATOM 0 H LYS A 62 2.012 -5.287 -9.890 1.00 0.00 H new ATOM 0 HA LYS A 62 3.635 -7.141 -8.152 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.865 -4.538 -7.437 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.477 -5.472 -6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.024 -7.031 -5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.387 -6.043 -6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.609 -4.142 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.998 -4.809 -4.715 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.817 -5.462 -2.624 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.425 -6.834 -3.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.229 -5.711 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.474 -5.580 -4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.886 -4.251 -3.123 1.00 0.00 H new ATOM 215 N ASP A 63 1.755 -8.721 -8.243 1.00 0.00 N ATOM 216 CA ASP A 63 0.630 -9.696 -8.380 1.00 0.00 C ATOM 217 C ASP A 63 -0.299 -9.613 -7.164 1.00 0.00 C ATOM 218 O ASP A 63 0.128 -9.773 -6.036 1.00 0.00 O ATOM 219 CB ASP A 63 1.294 -11.076 -8.466 1.00 0.00 C ATOM 220 CG ASP A 63 2.126 -11.339 -7.205 1.00 0.00 C ATOM 221 OD1 ASP A 63 3.065 -10.596 -6.973 1.00 0.00 O ATOM 222 OD2 ASP A 63 1.808 -12.279 -6.495 1.00 0.00 O ATOM 0 H ASP A 63 2.649 -9.129 -7.970 1.00 0.00 H new ATOM 0 HA ASP A 63 0.017 -9.491 -9.258 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.533 -11.848 -8.577 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.931 -11.127 -9.349 1.00 0.00 H new ATOM 227 N GLN A 64 -1.564 -9.367 -7.390 1.00 0.00 N ATOM 228 CA GLN A 64 -2.531 -9.274 -6.255 1.00 0.00 C ATOM 229 C GLN A 64 -3.733 -10.187 -6.512 1.00 0.00 C ATOM 230 O GLN A 64 -3.795 -10.876 -7.513 1.00 0.00 O ATOM 231 CB GLN A 64 -2.967 -7.809 -6.224 1.00 0.00 C ATOM 232 CG GLN A 64 -1.784 -6.931 -5.806 1.00 0.00 C ATOM 233 CD GLN A 64 -2.293 -5.746 -4.984 1.00 0.00 C ATOM 234 OE1 GLN A 64 -2.863 -4.818 -5.522 1.00 0.00 O ATOM 235 NE2 GLN A 64 -2.110 -5.738 -3.692 1.00 0.00 N ATOM 0 H GLN A 64 -1.970 -9.226 -8.315 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.090 -9.587 -5.309 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.329 -7.506 -7.206 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.794 -7.680 -5.526 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.073 -7.515 -5.221 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.253 -6.574 -6.688 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -1.631 -6.517 -3.240 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.446 -4.953 -3.134 1.00 0.00 H new ATOM 244 N LEU A 65 -4.685 -10.195 -5.615 1.00 0.00 N ATOM 245 CA LEU A 65 -5.890 -11.062 -5.802 1.00 0.00 C ATOM 246 C LEU A 65 -6.639 -10.654 -7.073 1.00 0.00 C ATOM 247 O LEU A 65 -6.562 -9.523 -7.508 1.00 0.00 O ATOM 248 CB LEU A 65 -6.762 -10.820 -4.561 1.00 0.00 C ATOM 249 CG LEU A 65 -6.653 -12.008 -3.591 1.00 0.00 C ATOM 250 CD1 LEU A 65 -7.133 -13.290 -4.278 1.00 0.00 C ATOM 251 CD2 LEU A 65 -5.198 -12.184 -3.143 1.00 0.00 C ATOM 0 H LEU A 65 -4.681 -9.639 -4.760 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.626 -12.114 -5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.448 -9.904 -4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.801 -10.680 -4.860 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.278 -11.810 -2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -7.052 -14.127 -3.584 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -8.172 -13.171 -4.584 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.516 -13.486 -5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.128 -13.027 -2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.570 -12.372 -4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -4.860 -11.278 -2.640 1.00 0.00 H new ATOM 263 N GLN A 66 -7.362 -11.574 -7.668 1.00 0.00 N ATOM 264 CA GLN A 66 -8.130 -11.270 -8.921 1.00 0.00 C ATOM 265 C GLN A 66 -7.200 -10.716 -10.015 1.00 0.00 C ATOM 266 O GLN A 66 -6.705 -11.461 -10.841 1.00 0.00 O ATOM 267 CB GLN A 66 -9.199 -10.243 -8.516 1.00 0.00 C ATOM 268 CG GLN A 66 -10.204 -10.900 -7.567 1.00 0.00 C ATOM 269 CD GLN A 66 -10.841 -9.830 -6.679 1.00 0.00 C ATOM 270 OE1 GLN A 66 -10.968 -8.689 -7.078 1.00 0.00 O ATOM 271 NE2 GLN A 66 -11.252 -10.152 -5.483 1.00 0.00 N ATOM 0 H GLN A 66 -7.454 -12.534 -7.336 1.00 0.00 H new ATOM 0 HA GLN A 66 -8.586 -12.166 -9.342 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.731 -9.387 -8.031 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.711 -9.867 -9.402 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.974 -11.419 -8.138 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.704 -11.648 -6.952 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.146 -11.109 -5.148 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.680 -9.446 -4.883 1.00 0.00 H new ATOM 280 N SER A 67 -6.956 -9.426 -10.032 1.00 0.00 N ATOM 281 CA SER A 67 -6.059 -8.842 -11.075 1.00 0.00 C ATOM 282 C SER A 67 -4.718 -8.436 -10.455 1.00 0.00 C ATOM 283 O SER A 67 -4.337 -8.924 -9.408 1.00 0.00 O ATOM 284 CB SER A 67 -6.805 -7.613 -11.595 1.00 0.00 C ATOM 285 OG SER A 67 -6.756 -6.585 -10.615 1.00 0.00 O ATOM 0 H SER A 67 -7.340 -8.754 -9.368 1.00 0.00 H new ATOM 0 HA SER A 67 -5.836 -9.551 -11.872 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.355 -7.266 -12.525 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.841 -7.869 -11.818 1.00 0.00 H new ATOM 0 HG SER A 67 -7.232 -5.795 -10.946 1.00 0.00 H new ATOM 291 N TYR A 68 -4.004 -7.546 -11.097 1.00 0.00 N ATOM 292 CA TYR A 68 -2.685 -7.098 -10.553 1.00 0.00 C ATOM 293 C TYR A 68 -2.713 -5.597 -10.265 1.00 0.00 C ATOM 294 O TYR A 68 -3.756 -4.972 -10.293 1.00 0.00 O ATOM 295 CB TYR A 68 -1.660 -7.429 -11.646 1.00 0.00 C ATOM 296 CG TYR A 68 -2.020 -6.717 -12.933 1.00 0.00 C ATOM 297 CD1 TYR A 68 -1.567 -5.412 -13.161 1.00 0.00 C ATOM 298 CD2 TYR A 68 -2.805 -7.364 -13.896 1.00 0.00 C ATOM 299 CE1 TYR A 68 -1.899 -4.754 -14.351 1.00 0.00 C ATOM 300 CE2 TYR A 68 -3.137 -6.706 -15.085 1.00 0.00 C ATOM 301 CZ TYR A 68 -2.685 -5.401 -15.313 1.00 0.00 C ATOM 302 OH TYR A 68 -3.013 -4.752 -16.486 1.00 0.00 O ATOM 0 H TYR A 68 -4.278 -7.109 -11.977 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.439 -7.592 -9.613 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.663 -7.129 -11.323 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.631 -8.506 -11.813 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -0.961 -4.913 -12.419 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.154 -8.371 -13.721 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -1.549 -3.748 -14.527 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.742 -7.205 -15.827 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.562 -5.342 -17.044 1.00 0.00 H new ATOM 312 N ILE A 69 -1.575 -5.020 -9.978 1.00 0.00 N ATOM 313 CA ILE A 69 -1.534 -3.560 -9.675 1.00 0.00 C ATOM 314 C ILE A 69 -0.188 -2.952 -10.094 1.00 0.00 C ATOM 315 O ILE A 69 0.864 -3.449 -9.739 1.00 0.00 O ATOM 316 CB ILE A 69 -1.729 -3.484 -8.157 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.767 -2.020 -7.716 1.00 0.00 C ATOM 318 CG2 ILE A 69 -0.582 -4.204 -7.440 1.00 0.00 C ATOM 319 CD1 ILE A 69 -2.747 -1.870 -6.551 1.00 0.00 C ATOM 0 H ILE A 69 -0.674 -5.497 -9.941 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.295 -2.998 -10.217 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.670 -3.968 -7.898 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.772 -1.693 -7.414 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -2.073 -1.385 -8.548 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.732 -4.143 -6.362 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.562 -5.250 -7.745 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.365 -3.731 -7.702 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -2.777 -0.828 -6.233 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -3.742 -2.181 -6.870 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -2.421 -2.494 -5.719 1.00 0.00 H new ATOM 331 N CYS A 70 -0.223 -1.877 -10.841 1.00 0.00 N ATOM 332 CA CYS A 70 1.045 -1.224 -11.284 1.00 0.00 C ATOM 333 C CYS A 70 1.389 -0.059 -10.352 1.00 0.00 C ATOM 334 O CYS A 70 0.585 0.831 -10.141 1.00 0.00 O ATOM 335 CB CYS A 70 0.758 -0.701 -12.694 1.00 0.00 C ATOM 336 SG CYS A 70 0.538 -2.090 -13.833 1.00 0.00 S ATOM 0 H CYS A 70 -1.078 -1.423 -11.163 1.00 0.00 H new ATOM 0 HA CYS A 70 1.888 -1.915 -11.268 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.138 -0.081 -12.686 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.580 -0.069 -13.031 1.00 0.00 H new ATOM 341 N PHE A 71 2.576 -0.052 -9.802 1.00 0.00 N ATOM 342 CA PHE A 71 2.977 1.062 -8.892 1.00 0.00 C ATOM 343 C PHE A 71 3.626 2.178 -9.712 1.00 0.00 C ATOM 344 O PHE A 71 4.744 2.050 -10.176 1.00 0.00 O ATOM 345 CB PHE A 71 3.980 0.445 -7.919 1.00 0.00 C ATOM 346 CG PHE A 71 3.238 -0.303 -6.837 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.811 -1.617 -7.061 1.00 0.00 C ATOM 348 CD2 PHE A 71 2.978 0.319 -5.609 1.00 0.00 C ATOM 349 CE1 PHE A 71 2.124 -2.310 -6.058 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.290 -0.376 -4.606 1.00 0.00 C ATOM 351 CZ PHE A 71 1.863 -1.689 -4.831 1.00 0.00 C ATOM 0 H PHE A 71 3.286 -0.771 -9.944 1.00 0.00 H new ATOM 0 HA PHE A 71 2.131 1.500 -8.362 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.649 -0.232 -8.450 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.601 1.224 -7.477 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.012 -2.096 -8.008 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.307 1.333 -5.436 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.795 -3.324 -6.231 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.089 0.102 -3.659 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.332 -2.224 -4.058 1.00 0.00 H new ATOM 361 N CYS A 72 2.922 3.262 -9.910 1.00 0.00 N ATOM 362 CA CYS A 72 3.479 4.389 -10.720 1.00 0.00 C ATOM 363 C CYS A 72 4.323 5.317 -9.844 1.00 0.00 C ATOM 364 O CYS A 72 4.337 5.205 -8.632 1.00 0.00 O ATOM 365 CB CYS A 72 2.264 5.150 -11.268 1.00 0.00 C ATOM 366 SG CYS A 72 1.161 4.038 -12.190 1.00 0.00 S ATOM 0 H CYS A 72 1.982 3.417 -9.545 1.00 0.00 H new ATOM 0 HA CYS A 72 4.124 4.021 -11.518 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.717 5.610 -10.445 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.599 5.957 -11.919 1.00 0.00 H new ATOM 371 N LEU A 73 5.017 6.237 -10.459 1.00 0.00 N ATOM 372 CA LEU A 73 5.861 7.195 -9.688 1.00 0.00 C ATOM 373 C LEU A 73 5.014 8.410 -9.278 1.00 0.00 C ATOM 374 O LEU A 73 3.897 8.555 -9.737 1.00 0.00 O ATOM 375 CB LEU A 73 6.962 7.610 -10.667 1.00 0.00 C ATOM 376 CG LEU A 73 8.147 6.649 -10.545 1.00 0.00 C ATOM 377 CD1 LEU A 73 9.094 6.852 -11.729 1.00 0.00 C ATOM 378 CD2 LEU A 73 8.899 6.926 -9.241 1.00 0.00 C ATOM 0 H LEU A 73 5.035 6.367 -11.471 1.00 0.00 H new ATOM 0 HA LEU A 73 6.270 6.764 -8.774 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.578 7.602 -11.687 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.285 8.630 -10.456 1.00 0.00 H new ATOM 0 HG LEU A 73 7.780 5.622 -10.543 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.938 6.167 -11.642 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.561 6.654 -12.659 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.459 7.879 -11.731 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.743 6.241 -9.155 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.264 7.953 -9.243 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.227 6.781 -8.395 1.00 0.00 H new ATOM 390 N PRO A 74 5.561 9.258 -8.434 1.00 0.00 N ATOM 391 CA PRO A 74 4.808 10.462 -7.995 1.00 0.00 C ATOM 392 C PRO A 74 4.558 11.408 -9.178 1.00 0.00 C ATOM 393 O PRO A 74 3.732 12.297 -9.101 1.00 0.00 O ATOM 394 CB PRO A 74 5.724 11.098 -6.948 1.00 0.00 C ATOM 395 CG PRO A 74 7.088 10.598 -7.286 1.00 0.00 C ATOM 396 CD PRO A 74 6.899 9.204 -7.820 1.00 0.00 C ATOM 0 HA PRO A 74 3.821 10.230 -7.596 1.00 0.00 H new ATOM 0 HB2 PRO A 74 5.679 12.186 -6.991 1.00 0.00 H new ATOM 0 HB3 PRO A 74 5.434 10.807 -5.938 1.00 0.00 H new ATOM 0 HG2 PRO A 74 7.565 11.238 -8.028 1.00 0.00 H new ATOM 0 HG3 PRO A 74 7.731 10.595 -6.406 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.667 8.944 -8.549 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.948 8.459 -7.026 1.00 0.00 H new ATOM 404 N ALA A 75 5.256 11.217 -10.274 1.00 0.00 N ATOM 405 CA ALA A 75 5.047 12.095 -11.462 1.00 0.00 C ATOM 406 C ALA A 75 4.295 11.326 -12.555 1.00 0.00 C ATOM 407 O ALA A 75 4.438 11.608 -13.729 1.00 0.00 O ATOM 408 CB ALA A 75 6.453 12.462 -11.936 1.00 0.00 C ATOM 0 H ALA A 75 5.961 10.489 -10.393 1.00 0.00 H new ATOM 0 HA ALA A 75 4.455 12.979 -11.226 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.385 13.109 -12.810 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.981 12.984 -11.138 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.997 11.555 -12.198 1.00 0.00 H new ATOM 414 N PHE A 76 3.496 10.358 -12.175 1.00 0.00 N ATOM 415 CA PHE A 76 2.733 9.568 -13.190 1.00 0.00 C ATOM 416 C PHE A 76 1.292 9.335 -12.726 1.00 0.00 C ATOM 417 O PHE A 76 0.963 9.511 -11.569 1.00 0.00 O ATOM 418 CB PHE A 76 3.477 8.239 -13.302 1.00 0.00 C ATOM 419 CG PHE A 76 4.665 8.409 -14.214 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.824 9.038 -13.746 1.00 0.00 C ATOM 421 CD2 PHE A 76 4.604 7.942 -15.531 1.00 0.00 C ATOM 422 CE1 PHE A 76 6.922 9.200 -14.598 1.00 0.00 C ATOM 423 CE2 PHE A 76 5.701 8.102 -16.381 1.00 0.00 C ATOM 424 CZ PHE A 76 6.861 8.731 -15.916 1.00 0.00 C ATOM 0 H PHE A 76 3.340 10.082 -11.206 1.00 0.00 H new ATOM 0 HA PHE A 76 2.673 10.088 -14.146 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.805 7.908 -12.316 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.812 7.468 -13.692 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.871 9.398 -12.729 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.708 7.457 -15.891 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.817 9.687 -14.239 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.654 7.740 -17.397 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.709 8.855 -16.573 1.00 0.00 H new ATOM 434 N GLU A 77 0.433 8.938 -13.632 1.00 0.00 N ATOM 435 CA GLU A 77 -0.992 8.685 -13.268 1.00 0.00 C ATOM 436 C GLU A 77 -1.583 7.599 -14.174 1.00 0.00 C ATOM 437 O GLU A 77 -0.956 7.165 -15.123 1.00 0.00 O ATOM 438 CB GLU A 77 -1.703 10.023 -13.499 1.00 0.00 C ATOM 439 CG GLU A 77 -2.678 10.293 -12.350 1.00 0.00 C ATOM 440 CD GLU A 77 -1.896 10.490 -11.051 1.00 0.00 C ATOM 441 OE1 GLU A 77 -1.660 9.507 -10.369 1.00 0.00 O ATOM 442 OE2 GLU A 77 -1.546 11.622 -10.759 1.00 0.00 O ATOM 0 H GLU A 77 0.661 8.778 -14.613 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.102 8.337 -12.241 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.971 10.828 -13.565 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.240 10.002 -14.447 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.274 11.180 -12.566 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.373 9.460 -12.246 1.00 0.00 H new ATOM 449 N GLY A 78 -2.783 7.163 -13.888 1.00 0.00 N ATOM 450 CA GLY A 78 -3.422 6.107 -14.729 1.00 0.00 C ATOM 451 C GLY A 78 -3.352 4.760 -14.008 1.00 0.00 C ATOM 452 O GLY A 78 -2.854 4.665 -12.901 1.00 0.00 O ATOM 0 H GLY A 78 -3.349 7.494 -13.106 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.461 6.369 -14.931 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.917 6.041 -15.693 1.00 0.00 H new ATOM 456 N ARG A 79 -3.848 3.720 -14.628 1.00 0.00 N ATOM 457 CA ARG A 79 -3.816 2.371 -13.988 1.00 0.00 C ATOM 458 C ARG A 79 -2.505 1.657 -14.323 1.00 0.00 C ATOM 459 O ARG A 79 -1.920 0.992 -13.489 1.00 0.00 O ATOM 460 CB ARG A 79 -5.005 1.620 -14.588 1.00 0.00 C ATOM 461 CG ARG A 79 -6.226 1.790 -13.682 1.00 0.00 C ATOM 462 CD ARG A 79 -7.496 1.808 -14.536 1.00 0.00 C ATOM 463 NE ARG A 79 -8.544 1.169 -13.683 1.00 0.00 N ATOM 464 CZ ARG A 79 -9.570 0.538 -14.217 1.00 0.00 C ATOM 465 NH1 ARG A 79 -9.837 0.627 -15.499 1.00 0.00 N ATOM 466 NH2 ARG A 79 -10.346 -0.179 -13.451 1.00 0.00 N ATOM 0 H ARG A 79 -4.275 3.748 -15.554 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.876 2.428 -12.901 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.223 2.001 -15.586 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.764 0.563 -14.696 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.272 0.975 -12.959 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.144 2.716 -13.113 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.775 2.826 -14.808 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.354 1.258 -15.466 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.463 1.222 -12.668 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.244 1.194 -16.105 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.637 0.129 -15.889 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.155 -0.246 -12.451 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.144 -0.672 -13.852 1.00 0.00 H new ATOM 480 N ASN A 80 -2.039 1.793 -15.539 1.00 0.00 N ATOM 481 CA ASN A 80 -0.763 1.128 -15.939 1.00 0.00 C ATOM 482 C ASN A 80 0.362 2.162 -16.040 1.00 0.00 C ATOM 483 O ASN A 80 1.304 1.997 -16.790 1.00 0.00 O ATOM 484 CB ASN A 80 -1.049 0.512 -17.311 1.00 0.00 C ATOM 485 CG ASN A 80 -2.166 -0.525 -17.184 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.102 -0.526 -17.960 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.110 -1.415 -16.232 1.00 0.00 N ATOM 0 H ASN A 80 -2.490 2.338 -16.274 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.443 0.379 -15.215 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.340 1.290 -18.017 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.147 0.044 -17.706 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.851 -2.110 -16.140 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.326 -1.416 -15.580 1.00 0.00 H new ATOM 494 N CYS A 81 0.267 3.231 -15.286 1.00 0.00 N ATOM 495 CA CYS A 81 1.323 4.299 -15.324 1.00 0.00 C ATOM 496 C CYS A 81 1.495 4.826 -16.754 1.00 0.00 C ATOM 497 O CYS A 81 2.552 5.301 -17.123 1.00 0.00 O ATOM 498 CB CYS A 81 2.629 3.639 -14.841 1.00 0.00 C ATOM 499 SG CYS A 81 2.390 2.819 -13.236 1.00 0.00 S ATOM 0 H CYS A 81 -0.501 3.413 -14.640 1.00 0.00 H new ATOM 0 HA CYS A 81 1.050 5.145 -14.693 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.967 2.911 -15.578 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.412 4.393 -14.755 1.00 0.00 H new ATOM 504 N GLU A 82 0.465 4.739 -17.556 1.00 0.00 N ATOM 505 CA GLU A 82 0.563 5.227 -18.967 1.00 0.00 C ATOM 506 C GLU A 82 0.497 6.761 -19.022 1.00 0.00 C ATOM 507 O GLU A 82 0.920 7.367 -19.988 1.00 0.00 O ATOM 508 CB GLU A 82 -0.639 4.607 -19.690 1.00 0.00 C ATOM 509 CG GLU A 82 -1.949 5.065 -19.031 1.00 0.00 C ATOM 510 CD GLU A 82 -2.877 3.864 -18.829 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.743 3.201 -17.813 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.706 3.627 -19.693 1.00 0.00 O ATOM 0 H GLU A 82 -0.441 4.351 -17.295 1.00 0.00 H new ATOM 0 HA GLU A 82 1.509 4.943 -19.429 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.631 4.898 -20.740 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.569 3.520 -19.660 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.738 5.538 -18.072 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.438 5.813 -19.655 1.00 0.00 H new ATOM 519 N THR A 83 -0.038 7.389 -18.002 1.00 0.00 N ATOM 520 CA THR A 83 -0.140 8.880 -18.006 1.00 0.00 C ATOM 521 C THR A 83 1.032 9.507 -17.242 1.00 0.00 C ATOM 522 O THR A 83 1.620 8.893 -16.373 1.00 0.00 O ATOM 523 CB THR A 83 -1.463 9.186 -17.302 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.460 8.286 -17.760 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.887 10.623 -17.613 1.00 0.00 C ATOM 0 H THR A 83 -0.408 6.932 -17.168 1.00 0.00 H new ATOM 0 HA THR A 83 -0.106 9.288 -19.016 1.00 0.00 H new ATOM 0 HB THR A 83 -1.338 9.072 -16.225 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.308 8.480 -17.308 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.830 10.841 -17.111 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.120 11.313 -17.260 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.013 10.740 -18.689 1.00 0.00 H new ATOM 533 N HIS A 84 1.362 10.732 -17.562 1.00 0.00 N ATOM 534 CA HIS A 84 2.488 11.425 -16.865 1.00 0.00 C ATOM 535 C HIS A 84 1.946 12.601 -16.045 1.00 0.00 C ATOM 536 O HIS A 84 0.927 13.179 -16.378 1.00 0.00 O ATOM 537 CB HIS A 84 3.391 11.939 -17.987 1.00 0.00 C ATOM 538 CG HIS A 84 4.317 10.845 -18.441 1.00 0.00 C ATOM 539 ND1 HIS A 84 3.875 9.767 -19.192 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.665 10.654 -18.268 1.00 0.00 C ATOM 541 CE1 HIS A 84 4.940 8.985 -19.443 1.00 0.00 C ATOM 542 NE2 HIS A 84 6.057 9.480 -18.902 1.00 0.00 N ATOM 0 H HIS A 84 0.897 11.286 -18.281 1.00 0.00 H new ATOM 0 HA HIS A 84 3.020 10.766 -16.180 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.784 12.285 -18.824 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.969 12.795 -17.637 1.00 0.00 H new ATOM 0 HD2 HIS A 84 6.322 11.315 -17.722 1.00 0.00 H new ATOM 0 HE1 HIS A 84 4.898 8.068 -20.013 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.995 9.082 -18.945 1.00 0.00 H new ATOM 550 N LYS A 85 2.621 12.966 -14.985 1.00 0.00 N ATOM 551 CA LYS A 85 2.151 14.112 -14.148 1.00 0.00 C ATOM 552 C LYS A 85 3.325 15.034 -13.805 1.00 0.00 C ATOM 553 O LYS A 85 4.009 14.839 -12.818 1.00 0.00 O ATOM 554 CB LYS A 85 1.575 13.484 -12.880 1.00 0.00 C ATOM 555 CG LYS A 85 0.156 12.988 -13.157 1.00 0.00 C ATOM 556 CD LYS A 85 -0.803 14.179 -13.190 1.00 0.00 C ATOM 557 CE LYS A 85 -1.167 14.585 -11.760 1.00 0.00 C ATOM 558 NZ LYS A 85 -2.479 13.930 -11.497 1.00 0.00 N ATOM 0 H LYS A 85 3.479 12.519 -14.662 1.00 0.00 H new ATOM 0 HA LYS A 85 1.410 14.718 -14.668 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.204 12.656 -12.553 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.565 14.215 -12.071 1.00 0.00 H new ATOM 0 HG2 LYS A 85 0.124 12.456 -14.108 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.151 12.282 -12.386 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.340 15.017 -13.710 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.704 13.918 -13.745 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.410 14.252 -11.050 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.240 15.668 -11.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.939 14.388 -10.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -3.087 14.022 -12.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.328 12.923 -11.287 1.00 0.00 H new ATOM 572 N ASP A 86 3.561 16.035 -14.615 1.00 0.00 N ATOM 573 CA ASP A 86 4.688 16.976 -14.345 1.00 0.00 C ATOM 574 C ASP A 86 4.383 18.358 -14.934 1.00 0.00 C ATOM 575 O ASP A 86 5.044 18.815 -15.846 1.00 0.00 O ATOM 576 CB ASP A 86 5.912 16.344 -15.026 1.00 0.00 C ATOM 577 CG ASP A 86 5.697 16.240 -16.544 1.00 0.00 C ATOM 578 OD1 ASP A 86 4.554 16.278 -16.974 1.00 0.00 O ATOM 579 OD2 ASP A 86 6.683 16.125 -17.252 1.00 0.00 O ATOM 0 H ASP A 86 3.019 16.241 -15.454 1.00 0.00 H new ATOM 0 HA ASP A 86 4.855 17.124 -13.278 1.00 0.00 H new ATOM 0 HB2 ASP A 86 6.799 16.943 -14.820 1.00 0.00 H new ATOM 0 HB3 ASP A 86 6.094 15.353 -14.611 1.00 0.00 H new ATOM 584 N ASP A 87 3.380 19.028 -14.414 1.00 0.00 N ATOM 585 CA ASP A 87 3.012 20.388 -14.930 1.00 0.00 C ATOM 586 C ASP A 87 2.809 20.357 -16.450 1.00 0.00 C ATOM 587 O ASP A 87 2.940 19.325 -17.080 1.00 0.00 O ATOM 588 CB ASP A 87 4.191 21.296 -14.565 1.00 0.00 C ATOM 589 CG ASP A 87 3.670 22.690 -14.209 1.00 0.00 C ATOM 590 OD1 ASP A 87 3.013 23.287 -15.046 1.00 0.00 O ATOM 591 OD2 ASP A 87 3.939 23.137 -13.106 1.00 0.00 O ATOM 0 H ASP A 87 2.797 18.689 -13.649 1.00 0.00 H new ATOM 0 HA ASP A 87 2.077 20.742 -14.497 1.00 0.00 H new ATOM 0 HB2 ASP A 87 4.741 20.875 -13.723 1.00 0.00 H new ATOM 0 HB3 ASP A 87 4.888 21.359 -15.401 1.00 0.00 H new ATOM 596 N GLY A 88 2.489 21.483 -17.037 1.00 0.00 N ATOM 597 CA GLY A 88 2.275 21.529 -18.514 1.00 0.00 C ATOM 598 C GLY A 88 3.124 22.648 -19.119 1.00 0.00 C ATOM 599 O GLY A 88 4.229 22.906 -18.681 1.00 0.00 O ATOM 0 H GLY A 88 2.367 22.374 -16.555 1.00 0.00 H new ATOM 0 HA2 GLY A 88 2.544 20.572 -18.961 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.221 21.698 -18.734 1.00 0.00 H new ATOM 603 N SER A 89 2.614 23.316 -20.128 1.00 0.00 N ATOM 604 CA SER A 89 3.380 24.429 -20.781 1.00 0.00 C ATOM 605 C SER A 89 4.780 23.957 -21.197 1.00 0.00 C ATOM 606 O SER A 89 5.759 24.233 -20.531 1.00 0.00 O ATOM 607 CB SER A 89 3.479 25.531 -19.723 1.00 0.00 C ATOM 608 OG SER A 89 3.897 26.741 -20.342 1.00 0.00 O ATOM 0 H SER A 89 1.694 23.137 -20.530 1.00 0.00 H new ATOM 0 HA SER A 89 2.886 24.778 -21.688 1.00 0.00 H new ATOM 0 HB2 SER A 89 2.514 25.672 -19.237 1.00 0.00 H new ATOM 0 HB3 SER A 89 4.187 25.243 -18.946 1.00 0.00 H new ATOM 0 HG SER A 89 3.960 27.449 -19.667 1.00 0.00 H new ATOM 614 N ALA A 90 4.873 23.249 -22.294 1.00 0.00 N ATOM 615 CA ALA A 90 6.202 22.754 -22.761 1.00 0.00 C ATOM 616 C ALA A 90 6.434 23.159 -24.219 1.00 0.00 C ATOM 617 O ALA A 90 7.178 22.468 -24.894 1.00 0.00 O ATOM 618 CB ALA A 90 6.126 21.232 -22.633 1.00 0.00 C ATOM 619 OXT ALA A 90 5.863 24.154 -24.635 1.00 0.00 O ATOM 0 H ALA A 90 4.084 22.992 -22.887 1.00 0.00 H new ATOM 0 HA ALA A 90 7.025 23.171 -22.181 1.00 0.00 H new ATOM 0 HB1 ALA A 90 7.069 20.792 -22.958 1.00 0.00 H new ATOM 0 HB2 ALA A 90 5.940 20.963 -21.593 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.315 20.855 -23.256 1.00 0.00 H new TER 625 ALA A 90 HETATM 626 C1 FUC A 91 8.729 -0.176 -8.701 1.00 0.00 C HETATM 627 C2 FUC A 91 10.223 0.124 -8.850 1.00 0.00 C HETATM 628 C3 FUC A 91 10.413 1.102 -10.011 1.00 0.00 C HETATM 629 C4 FUC A 91 9.628 2.380 -9.709 1.00 0.00 C HETATM 630 C5 FUC A 91 8.147 2.017 -9.541 1.00 0.00 C HETATM 631 C6 FUC A 91 7.276 3.210 -9.199 1.00 0.00 C HETATM 632 O2 FUC A 91 10.937 -1.078 -9.100 1.00 0.00 O HETATM 633 O3 FUC A 91 11.792 1.401 -10.174 1.00 0.00 O HETATM 634 O4 FUC A 91 10.123 2.986 -8.523 1.00 0.00 O HETATM 635 O5 FUC A 91 8.008 1.045 -8.468 1.00 0.00 O HETATM 0 HO4 FUC A 91 9.635 2.636 -7.749 1.00 0.00 H new HETATM 0 HO3 FUC A 91 12.016 2.204 -9.659 1.00 0.00 H new HETATM 0 HO2 FUC A 91 10.352 -1.717 -9.558 1.00 0.00 H new HETATM 0 H63 FUC A 91 7.615 3.651 -8.262 1.00 0.00 H new HETATM 0 H62 FUC A 91 7.345 3.951 -9.995 1.00 0.00 H new HETATM 0 H61 FUC A 91 6.241 2.886 -9.094 1.00 0.00 H new HETATM 0 H5 FUC A 91 7.815 1.618 -10.500 1.00 0.00 H new HETATM 0 H4 FUC A 91 9.742 3.089 -10.529 1.00 0.00 H new HETATM 0 H3 FUC A 91 10.047 0.655 -10.935 1.00 0.00 H new HETATM 0 H2 FUC A 91 10.606 0.566 -7.930 1.00 0.00 H new