USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 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 180:sc= 0 USER MOD Set 1.2: A 80 ASN : amide:sc= 0.00221 X(o=0.0022,f=0) USER MOD Set 2.1: A 56 GLN : amide:sc= -1.67 K(o=-0.93,f=-4.9) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.746 K(o=-0.93,f=-3.9!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -2.96 K(o=-3,f=-15!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot -69:sc= 0.551 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= -0.0915 X(o=-0.091,f=-0.11) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot -43:sc= 1.23 USER MOD Single : A 84 HIS : no HD1:sc= -3.63! K(o=-3.6!,f=-2.3) USER MOD Single : A 85 LYS NZ :NH3+ 147:sc= -1.05 (180deg=-1.85) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 3.305 -15.837 -7.695 1.00 0.00 N ATOM 2 CA SER A 45 2.187 -15.160 -8.412 1.00 0.00 C ATOM 3 C SER A 45 1.002 -16.118 -8.568 1.00 0.00 C ATOM 4 O SER A 45 1.174 -17.318 -8.672 1.00 0.00 O ATOM 5 CB SER A 45 2.760 -14.788 -9.779 1.00 0.00 C ATOM 6 OG SER A 45 1.832 -13.960 -10.468 1.00 0.00 O ATOM 0 HA SER A 45 1.820 -14.286 -7.873 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.710 -14.267 -9.658 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.962 -15.689 -10.359 1.00 0.00 H new ATOM 0 HG SER A 45 2.197 -13.718 -11.345 1.00 0.00 H new ATOM 14 N ASP A 46 -0.198 -15.593 -8.586 1.00 0.00 N ATOM 15 CA ASP A 46 -1.401 -16.465 -8.735 1.00 0.00 C ATOM 16 C ASP A 46 -2.286 -15.955 -9.875 1.00 0.00 C ATOM 17 O ASP A 46 -3.119 -15.089 -9.685 1.00 0.00 O ATOM 18 CB ASP A 46 -2.135 -16.359 -7.398 1.00 0.00 C ATOM 19 CG ASP A 46 -3.269 -17.384 -7.355 1.00 0.00 C ATOM 20 OD1 ASP A 46 -3.078 -18.472 -7.873 1.00 0.00 O ATOM 21 OD2 ASP A 46 -4.310 -17.065 -6.804 1.00 0.00 O ATOM 0 H ASP A 46 -0.395 -14.596 -8.504 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.137 -17.495 -8.975 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.441 -16.534 -6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.535 -15.353 -7.269 1.00 0.00 H new ATOM 26 N GLY A 47 -2.109 -16.488 -11.058 1.00 0.00 N ATOM 27 CA GLY A 47 -2.934 -16.042 -12.219 1.00 0.00 C ATOM 28 C GLY A 47 -2.029 -15.417 -13.282 1.00 0.00 C ATOM 29 O GLY A 47 -0.868 -15.149 -13.039 1.00 0.00 O ATOM 0 H GLY A 47 -1.426 -17.215 -11.269 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.475 -16.889 -12.640 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.680 -15.318 -11.891 1.00 0.00 H new ATOM 33 N ASP A 48 -2.554 -15.188 -14.459 1.00 0.00 N ATOM 34 CA ASP A 48 -1.731 -14.579 -15.546 1.00 0.00 C ATOM 35 C ASP A 48 -2.025 -13.082 -15.660 1.00 0.00 C ATOM 36 O ASP A 48 -2.192 -12.555 -16.744 1.00 0.00 O ATOM 37 CB ASP A 48 -2.157 -15.309 -16.821 1.00 0.00 C ATOM 38 CG ASP A 48 -1.302 -14.829 -17.995 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.170 -15.273 -18.099 1.00 0.00 O ATOM 40 OD2 ASP A 48 -1.793 -14.025 -18.771 1.00 0.00 O ATOM 0 H ASP A 48 -3.519 -15.397 -14.714 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.662 -14.677 -15.358 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.044 -16.385 -16.691 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.211 -15.122 -17.025 1.00 0.00 H new ATOM 45 N GLN A 49 -2.088 -12.396 -14.547 1.00 0.00 N ATOM 46 CA GLN A 49 -2.369 -10.930 -14.579 1.00 0.00 C ATOM 47 C GLN A 49 -1.083 -10.155 -14.878 1.00 0.00 C ATOM 48 O GLN A 49 -1.063 -9.264 -15.707 1.00 0.00 O ATOM 49 CB GLN A 49 -2.886 -10.593 -13.180 1.00 0.00 C ATOM 50 CG GLN A 49 -4.299 -11.153 -13.007 1.00 0.00 C ATOM 51 CD GLN A 49 -4.221 -12.646 -12.677 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.236 -13.110 -12.139 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.228 -13.420 -12.978 1.00 0.00 N ATOM 0 H GLN A 49 -1.956 -12.790 -13.615 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.089 -10.664 -15.352 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.222 -11.014 -12.425 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.891 -9.513 -13.034 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.817 -10.620 -12.210 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.876 -11.001 -13.919 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.055 -13.029 -13.430 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.188 -14.416 -12.761 1.00 0.00 H new ATOM 62 N CYS A 50 -0.011 -10.492 -14.208 1.00 0.00 N ATOM 63 CA CYS A 50 1.284 -9.786 -14.445 1.00 0.00 C ATOM 64 C CYS A 50 2.254 -10.705 -15.192 1.00 0.00 C ATOM 65 O CYS A 50 3.387 -10.888 -14.786 1.00 0.00 O ATOM 66 CB CYS A 50 1.816 -9.461 -13.049 1.00 0.00 C ATOM 67 SG CYS A 50 3.297 -8.433 -13.193 1.00 0.00 S ATOM 0 H CYS A 50 0.023 -11.229 -13.504 1.00 0.00 H new ATOM 0 HA CYS A 50 1.164 -8.889 -15.053 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.054 -8.940 -12.470 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.050 -10.381 -12.514 1.00 0.00 H new ATOM 72 N ALA A 51 1.815 -11.287 -16.279 1.00 0.00 N ATOM 73 CA ALA A 51 2.703 -12.201 -17.060 1.00 0.00 C ATOM 74 C ALA A 51 3.625 -11.396 -17.979 1.00 0.00 C ATOM 75 O ALA A 51 4.835 -11.461 -17.867 1.00 0.00 O ATOM 76 CB ALA A 51 1.752 -13.070 -17.884 1.00 0.00 C ATOM 0 H ALA A 51 0.877 -11.168 -16.661 1.00 0.00 H new ATOM 0 HA ALA A 51 3.346 -12.798 -16.413 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.330 -13.770 -18.487 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.094 -13.624 -17.215 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.154 -12.436 -18.538 1.00 0.00 H new ATOM 82 N SER A 52 3.062 -10.641 -18.889 1.00 0.00 N ATOM 83 CA SER A 52 3.903 -9.831 -19.823 1.00 0.00 C ATOM 84 C SER A 52 4.120 -8.415 -19.275 1.00 0.00 C ATOM 85 O SER A 52 4.459 -7.506 -20.009 1.00 0.00 O ATOM 86 CB SER A 52 3.106 -9.781 -21.126 1.00 0.00 C ATOM 87 OG SER A 52 4.001 -9.850 -22.227 1.00 0.00 O ATOM 0 H SER A 52 2.055 -10.551 -19.026 1.00 0.00 H new ATOM 0 HA SER A 52 4.893 -10.266 -19.959 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.399 -10.609 -21.165 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.523 -8.861 -21.174 1.00 0.00 H new ATOM 0 HG SER A 52 3.493 -9.820 -23.064 1.00 0.00 H new ATOM 93 N SER A 53 3.933 -8.217 -17.988 1.00 0.00 N ATOM 94 CA SER A 53 4.134 -6.857 -17.382 1.00 0.00 C ATOM 95 C SER A 53 3.363 -5.781 -18.172 1.00 0.00 C ATOM 96 O SER A 53 3.936 -5.104 -19.002 1.00 0.00 O ATOM 97 CB SER A 53 5.639 -6.602 -17.460 1.00 0.00 C ATOM 98 OG SER A 53 5.891 -5.217 -17.263 1.00 0.00 O ATOM 0 H SER A 53 3.649 -8.942 -17.329 1.00 0.00 H new ATOM 0 HA SER A 53 3.763 -6.814 -16.358 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.159 -7.189 -16.703 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.024 -6.919 -18.429 1.00 0.00 H new ATOM 0 HG SER A 53 5.558 -4.711 -18.033 1.00 0.00 H new ATOM 104 N PRO A 54 2.084 -5.650 -17.888 1.00 0.00 N ATOM 105 CA PRO A 54 1.261 -4.636 -18.593 1.00 0.00 C ATOM 106 C PRO A 54 1.621 -3.219 -18.122 1.00 0.00 C ATOM 107 O PRO A 54 1.346 -2.247 -18.800 1.00 0.00 O ATOM 108 CB PRO A 54 -0.170 -4.992 -18.197 1.00 0.00 C ATOM 109 CG PRO A 54 -0.043 -5.715 -16.894 1.00 0.00 C ATOM 110 CD PRO A 54 1.292 -6.412 -16.907 1.00 0.00 C ATOM 0 HA PRO A 54 1.415 -4.642 -19.672 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.785 -4.098 -18.094 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.644 -5.619 -18.952 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.106 -5.018 -16.058 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.853 -6.434 -16.771 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.758 -6.399 -15.922 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.193 -7.457 -17.200 1.00 0.00 H new ATOM 118 N CYS A 55 2.231 -3.097 -16.968 1.00 0.00 N ATOM 119 CA CYS A 55 2.608 -1.742 -16.453 1.00 0.00 C ATOM 120 C CYS A 55 3.627 -1.096 -17.399 1.00 0.00 C ATOM 121 O CYS A 55 4.430 -1.777 -18.008 1.00 0.00 O ATOM 122 CB CYS A 55 3.244 -1.978 -15.074 1.00 0.00 C ATOM 123 SG CYS A 55 2.100 -2.883 -13.991 1.00 0.00 S ATOM 0 H CYS A 55 2.484 -3.876 -16.360 1.00 0.00 H new ATOM 0 HA CYS A 55 1.746 -1.078 -16.387 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.170 -2.541 -15.186 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.505 -1.022 -14.619 1.00 0.00 H new ATOM 128 N GLN A 56 3.600 0.209 -17.529 1.00 0.00 N ATOM 129 CA GLN A 56 4.570 0.890 -18.441 1.00 0.00 C ATOM 130 C GLN A 56 5.100 2.181 -17.806 1.00 0.00 C ATOM 131 O GLN A 56 4.831 2.478 -16.659 1.00 0.00 O ATOM 132 CB GLN A 56 3.779 1.200 -19.717 1.00 0.00 C ATOM 133 CG GLN A 56 2.562 2.072 -19.387 1.00 0.00 C ATOM 134 CD GLN A 56 2.310 3.055 -20.533 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.144 3.886 -20.831 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.186 2.993 -21.193 1.00 0.00 N ATOM 0 H GLN A 56 2.951 0.829 -17.045 1.00 0.00 H new ATOM 0 HA GLN A 56 5.439 0.265 -18.644 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.419 1.713 -20.435 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.454 0.272 -20.187 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.684 1.445 -19.232 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.733 2.616 -18.458 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.485 2.295 -20.943 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.008 3.642 -21.959 1.00 0.00 H new ATOM 145 N ASN A 57 5.857 2.950 -18.554 1.00 0.00 N ATOM 146 CA ASN A 57 6.421 4.234 -18.022 1.00 0.00 C ATOM 147 C ASN A 57 7.152 4.009 -16.690 1.00 0.00 C ATOM 148 O ASN A 57 6.878 4.667 -15.704 1.00 0.00 O ATOM 149 CB ASN A 57 5.215 5.159 -17.830 1.00 0.00 C ATOM 150 CG ASN A 57 4.825 5.773 -19.178 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.637 5.863 -20.077 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.606 6.204 -19.356 1.00 0.00 N ATOM 0 H ASN A 57 6.111 2.741 -19.520 1.00 0.00 H new ATOM 0 HA ASN A 57 7.156 4.661 -18.704 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.376 4.600 -17.416 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.457 5.946 -17.116 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.336 6.616 -20.249 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.923 6.129 -18.602 1.00 0.00 H new ATOM 159 N GLY A 58 8.084 3.092 -16.665 1.00 0.00 N ATOM 160 CA GLY A 58 8.849 2.821 -15.410 1.00 0.00 C ATOM 161 C GLY A 58 7.897 2.374 -14.297 1.00 0.00 C ATOM 162 O GLY A 58 8.174 2.558 -13.127 1.00 0.00 O ATOM 0 H GLY A 58 8.350 2.516 -17.464 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.597 2.049 -15.591 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.385 3.718 -15.101 1.00 0.00 H new ATOM 166 N GLY A 59 6.781 1.786 -14.651 1.00 0.00 N ATOM 167 CA GLY A 59 5.814 1.323 -13.612 1.00 0.00 C ATOM 168 C GLY A 59 6.140 -0.121 -13.224 1.00 0.00 C ATOM 169 O GLY A 59 6.403 -0.953 -14.073 1.00 0.00 O ATOM 0 H GLY A 59 6.499 1.607 -15.615 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.868 1.968 -12.735 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.795 1.388 -13.993 1.00 0.00 H new ATOM 173 N SER A 60 6.124 -0.422 -11.950 1.00 0.00 N ATOM 174 CA SER A 60 6.434 -1.814 -11.502 1.00 0.00 C ATOM 175 C SER A 60 5.151 -2.649 -11.447 1.00 0.00 C ATOM 176 O SER A 60 4.122 -2.188 -10.993 1.00 0.00 O ATOM 177 CB SER A 60 7.039 -1.659 -10.106 1.00 0.00 C ATOM 178 OG SER A 60 8.186 -2.491 -9.997 1.00 0.00 O ATOM 0 H SER A 60 5.910 0.236 -11.201 1.00 0.00 H new ATOM 0 HA SER A 60 7.115 -2.325 -12.183 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.312 -0.619 -9.929 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.305 -1.930 -9.347 1.00 0.00 H new ATOM 0 HG SER A 60 8.578 -2.393 -9.104 1.00 0.00 H new ATOM 184 N CYS A 61 5.209 -3.871 -11.913 1.00 0.00 N ATOM 185 CA CYS A 61 3.995 -4.741 -11.899 1.00 0.00 C ATOM 186 C CYS A 61 4.038 -5.707 -10.712 1.00 0.00 C ATOM 187 O CYS A 61 5.001 -6.425 -10.517 1.00 0.00 O ATOM 188 CB CYS A 61 4.051 -5.509 -13.223 1.00 0.00 C ATOM 189 SG CYS A 61 2.582 -6.555 -13.388 1.00 0.00 S ATOM 0 H CYS A 61 6.046 -4.304 -12.303 1.00 0.00 H new ATOM 0 HA CYS A 61 3.076 -4.165 -11.796 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.106 -4.810 -14.057 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.951 -6.122 -13.261 1.00 0.00 H new ATOM 194 N LYS A 62 2.994 -5.730 -9.924 1.00 0.00 N ATOM 195 CA LYS A 62 2.952 -6.651 -8.749 1.00 0.00 C ATOM 196 C LYS A 62 1.671 -7.489 -8.790 1.00 0.00 C ATOM 197 O LYS A 62 0.606 -6.993 -9.105 1.00 0.00 O ATOM 198 CB LYS A 62 2.958 -5.734 -7.525 1.00 0.00 C ATOM 199 CG LYS A 62 3.672 -6.433 -6.367 1.00 0.00 C ATOM 200 CD LYS A 62 5.172 -6.147 -6.446 1.00 0.00 C ATOM 201 CE LYS A 62 5.858 -7.240 -7.270 1.00 0.00 C ATOM 202 NZ LYS A 62 7.290 -7.188 -6.862 1.00 0.00 N ATOM 0 H LYS A 62 2.165 -5.148 -10.045 1.00 0.00 H new ATOM 0 HA LYS A 62 3.790 -7.348 -8.735 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.460 -4.796 -7.763 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.936 -5.485 -7.239 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.274 -6.082 -5.415 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.493 -7.507 -6.411 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.343 -5.172 -6.902 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.599 -6.110 -5.444 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.425 -8.219 -7.066 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.745 -7.058 -8.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.826 -7.909 -7.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.678 -6.247 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.367 -7.372 -5.841 1.00 0.00 H new ATOM 216 N ASP A 63 1.770 -8.757 -8.480 1.00 0.00 N ATOM 217 CA ASP A 63 0.562 -9.635 -8.504 1.00 0.00 C ATOM 218 C ASP A 63 -0.277 -9.423 -7.239 1.00 0.00 C ATOM 219 O ASP A 63 0.182 -9.650 -6.135 1.00 0.00 O ATOM 220 CB ASP A 63 1.104 -11.070 -8.566 1.00 0.00 C ATOM 221 CG ASP A 63 1.982 -11.355 -7.343 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.031 -10.742 -7.236 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.589 -12.181 -6.536 1.00 0.00 O ATOM 0 H ASP A 63 2.637 -9.222 -8.211 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.088 -9.414 -9.351 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.276 -11.778 -8.602 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.683 -11.209 -9.479 1.00 0.00 H new ATOM 228 N GLN A 64 -1.504 -8.991 -7.395 1.00 0.00 N ATOM 229 CA GLN A 64 -2.381 -8.763 -6.208 1.00 0.00 C ATOM 230 C GLN A 64 -3.466 -9.841 -6.137 1.00 0.00 C ATOM 231 O GLN A 64 -4.636 -9.547 -6.005 1.00 0.00 O ATOM 232 CB GLN A 64 -3.005 -7.384 -6.434 1.00 0.00 C ATOM 233 CG GLN A 64 -2.002 -6.298 -6.036 1.00 0.00 C ATOM 234 CD GLN A 64 -1.935 -6.199 -4.511 1.00 0.00 C ATOM 235 OE1 GLN A 64 -0.995 -6.669 -3.900 1.00 0.00 O ATOM 236 NE2 GLN A 64 -2.899 -5.603 -3.865 1.00 0.00 N ATOM 0 H GLN A 64 -1.936 -8.786 -8.296 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.827 -8.809 -5.270 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.287 -7.268 -7.481 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.917 -7.285 -5.845 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.017 -6.532 -6.439 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.300 -5.339 -6.460 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.688 -5.208 -4.377 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.864 -5.532 -2.848 1.00 0.00 H new ATOM 245 N LEU A 65 -3.076 -11.090 -6.217 1.00 0.00 N ATOM 246 CA LEU A 65 -4.061 -12.220 -6.152 1.00 0.00 C ATOM 247 C LEU A 65 -5.138 -12.075 -7.244 1.00 0.00 C ATOM 248 O LEU A 65 -5.013 -12.641 -8.314 1.00 0.00 O ATOM 249 CB LEU A 65 -4.677 -12.159 -4.747 1.00 0.00 C ATOM 250 CG LEU A 65 -3.813 -12.966 -3.776 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.191 -12.609 -2.338 1.00 0.00 C ATOM 252 CD2 LEU A 65 -4.049 -14.461 -4.009 1.00 0.00 C ATOM 0 H LEU A 65 -2.104 -11.380 -6.326 1.00 0.00 H new ATOM 0 HA LEU A 65 -3.580 -13.182 -6.329 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.747 -11.124 -4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -5.691 -12.557 -4.765 1.00 0.00 H new ATOM 0 HG LEU A 65 -2.762 -12.732 -3.943 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.575 -13.184 -1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.026 -11.544 -2.172 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -5.242 -12.844 -2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.434 -15.038 -3.318 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.100 -14.694 -3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -3.780 -14.716 -5.034 1.00 0.00 H new ATOM 264 N GLN A 66 -6.191 -11.333 -6.988 1.00 0.00 N ATOM 265 CA GLN A 66 -7.266 -11.168 -8.017 1.00 0.00 C ATOM 266 C GLN A 66 -6.692 -10.535 -9.290 1.00 0.00 C ATOM 267 O GLN A 66 -6.495 -11.203 -10.288 1.00 0.00 O ATOM 268 CB GLN A 66 -8.302 -10.242 -7.376 1.00 0.00 C ATOM 269 CG GLN A 66 -9.253 -11.065 -6.503 1.00 0.00 C ATOM 270 CD GLN A 66 -9.887 -10.161 -5.445 1.00 0.00 C ATOM 271 OE1 GLN A 66 -9.348 -9.994 -4.370 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.019 -9.567 -5.707 1.00 0.00 N ATOM 0 H GLN A 66 -6.351 -10.836 -6.112 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.703 -12.123 -8.307 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.803 -9.483 -6.773 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.863 -9.717 -8.149 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.028 -11.519 -7.120 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.710 -11.879 -6.023 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.472 -9.707 -6.610 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.451 -8.962 -5.009 1.00 0.00 H new ATOM 281 N SER A 67 -6.425 -9.254 -9.260 1.00 0.00 N ATOM 282 CA SER A 67 -5.865 -8.571 -10.463 1.00 0.00 C ATOM 283 C SER A 67 -4.426 -8.122 -10.193 1.00 0.00 C ATOM 284 O SER A 67 -3.805 -8.551 -9.238 1.00 0.00 O ATOM 285 CB SER A 67 -6.770 -7.362 -10.690 1.00 0.00 C ATOM 286 OG SER A 67 -6.646 -6.471 -9.589 1.00 0.00 O ATOM 0 H SER A 67 -6.572 -8.651 -8.451 1.00 0.00 H new ATOM 0 HA SER A 67 -5.836 -9.226 -11.334 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.495 -6.856 -11.615 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.806 -7.683 -10.798 1.00 0.00 H new ATOM 0 HG SER A 67 -7.224 -5.693 -9.731 1.00 0.00 H new ATOM 292 N TYR A 68 -3.898 -7.263 -11.025 1.00 0.00 N ATOM 293 CA TYR A 68 -2.498 -6.779 -10.820 1.00 0.00 C ATOM 294 C TYR A 68 -2.502 -5.308 -10.396 1.00 0.00 C ATOM 295 O TYR A 68 -3.525 -4.648 -10.414 1.00 0.00 O ATOM 296 CB TYR A 68 -1.801 -6.945 -12.177 1.00 0.00 C ATOM 297 CG TYR A 68 -2.541 -6.168 -13.244 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.355 -4.786 -13.357 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.410 -6.832 -14.118 1.00 0.00 C ATOM 300 CE1 TYR A 68 -3.039 -4.065 -14.342 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.094 -6.111 -15.104 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.910 -4.728 -15.216 1.00 0.00 C ATOM 303 OH TYR A 68 -4.584 -4.017 -16.188 1.00 0.00 O ATOM 0 H TYR A 68 -4.375 -6.875 -11.839 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.987 -7.337 -10.035 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.771 -6.594 -12.110 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.762 -8.000 -12.447 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.683 -4.275 -12.683 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.553 -7.899 -14.032 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -2.895 -2.998 -14.428 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.764 -6.622 -15.779 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.146 -4.628 -16.709 1.00 0.00 H new ATOM 313 N ILE A 69 -1.362 -4.794 -10.022 1.00 0.00 N ATOM 314 CA ILE A 69 -1.277 -3.364 -9.600 1.00 0.00 C ATOM 315 C ILE A 69 0.042 -2.760 -10.091 1.00 0.00 C ATOM 316 O ILE A 69 1.112 -3.248 -9.777 1.00 0.00 O ATOM 317 CB ILE A 69 -1.341 -3.395 -8.067 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.263 -1.966 -7.522 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.176 -4.216 -7.506 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.912 -1.911 -6.138 1.00 0.00 C ATOM 0 H ILE A 69 -0.480 -5.305 -9.990 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.077 -2.752 -10.015 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.281 -3.855 -7.762 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.223 -1.645 -7.461 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.769 -1.279 -8.200 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.232 -4.231 -6.418 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.233 -5.236 -7.886 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.768 -3.766 -7.815 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.856 -0.894 -5.750 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.956 -2.214 -6.214 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.386 -2.586 -5.463 1.00 0.00 H new ATOM 332 N CYS A 70 -0.030 -1.707 -10.867 1.00 0.00 N ATOM 333 CA CYS A 70 1.216 -1.073 -11.388 1.00 0.00 C ATOM 334 C CYS A 70 1.707 0.013 -10.428 1.00 0.00 C ATOM 335 O CYS A 70 0.945 0.849 -9.982 1.00 0.00 O ATOM 336 CB CYS A 70 0.822 -0.445 -12.727 1.00 0.00 C ATOM 337 SG CYS A 70 0.435 -1.741 -13.929 1.00 0.00 S ATOM 0 H CYS A 70 -0.899 -1.260 -11.161 1.00 0.00 H new ATOM 0 HA CYS A 70 2.022 -1.799 -11.494 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.041 0.207 -12.592 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.636 0.177 -13.100 1.00 0.00 H new ATOM 342 N PHE A 71 2.979 0.013 -10.127 1.00 0.00 N ATOM 343 CA PHE A 71 3.539 1.055 -9.215 1.00 0.00 C ATOM 344 C PHE A 71 4.088 2.211 -10.052 1.00 0.00 C ATOM 345 O PHE A 71 5.240 2.211 -10.445 1.00 0.00 O ATOM 346 CB PHE A 71 4.662 0.359 -8.448 1.00 0.00 C ATOM 347 CG PHE A 71 4.075 -0.448 -7.316 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.501 -1.698 -7.572 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.105 0.054 -6.009 1.00 0.00 C ATOM 350 CE1 PHE A 71 2.957 -2.447 -6.521 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.561 -0.694 -4.959 1.00 0.00 C ATOM 352 CZ PHE A 71 2.987 -1.945 -5.215 1.00 0.00 C ATOM 0 H PHE A 71 3.657 -0.666 -10.474 1.00 0.00 H new ATOM 0 HA PHE A 71 2.793 1.467 -8.535 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.225 -0.291 -9.118 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.362 1.098 -8.057 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.477 -2.085 -8.580 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.548 1.019 -5.811 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.514 -3.412 -6.718 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.584 -0.306 -3.951 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.567 -2.523 -4.405 1.00 0.00 H new ATOM 362 N CYS A 72 3.263 3.182 -10.342 1.00 0.00 N ATOM 363 CA CYS A 72 3.717 4.337 -11.175 1.00 0.00 C ATOM 364 C CYS A 72 4.635 5.254 -10.363 1.00 0.00 C ATOM 365 O CYS A 72 4.801 5.087 -9.170 1.00 0.00 O ATOM 366 CB CYS A 72 2.441 5.094 -11.574 1.00 0.00 C ATOM 367 SG CYS A 72 1.253 3.984 -12.390 1.00 0.00 S ATOM 0 H CYS A 72 2.291 3.226 -10.037 1.00 0.00 H new ATOM 0 HA CYS A 72 4.279 4.001 -12.046 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.983 5.535 -10.688 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.696 5.916 -12.244 1.00 0.00 H new ATOM 372 N LEU A 73 5.220 6.228 -11.011 1.00 0.00 N ATOM 373 CA LEU A 73 6.124 7.179 -10.298 1.00 0.00 C ATOM 374 C LEU A 73 5.280 8.274 -9.626 1.00 0.00 C ATOM 375 O LEU A 73 4.096 8.373 -9.887 1.00 0.00 O ATOM 376 CB LEU A 73 7.012 7.772 -11.401 1.00 0.00 C ATOM 377 CG LEU A 73 8.207 6.847 -11.692 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.060 6.666 -10.433 1.00 0.00 C ATOM 379 CD2 LEU A 73 7.703 5.480 -12.167 1.00 0.00 C ATOM 0 H LEU A 73 5.110 6.406 -12.009 1.00 0.00 H new ATOM 0 HA LEU A 73 6.717 6.704 -9.517 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.426 7.915 -12.309 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.372 8.755 -11.096 1.00 0.00 H new ATOM 0 HG LEU A 73 8.817 7.302 -12.472 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.901 6.009 -10.655 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.434 7.636 -10.104 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.453 6.224 -9.643 1.00 0.00 H new ATOM 0 HD21 LEU A 73 8.553 4.830 -12.371 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.082 5.032 -11.392 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.115 5.605 -13.076 1.00 0.00 H new ATOM 391 N PRO A 74 5.901 9.072 -8.782 1.00 0.00 N ATOM 392 CA PRO A 74 5.151 10.156 -8.095 1.00 0.00 C ATOM 393 C PRO A 74 4.679 11.217 -9.100 1.00 0.00 C ATOM 394 O PRO A 74 3.840 12.042 -8.786 1.00 0.00 O ATOM 395 CB PRO A 74 6.167 10.730 -7.108 1.00 0.00 C ATOM 396 CG PRO A 74 7.497 10.383 -7.688 1.00 0.00 C ATOM 397 CD PRO A 74 7.321 9.064 -8.391 1.00 0.00 C ATOM 0 HA PRO A 74 4.246 9.802 -7.601 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.050 11.809 -7.002 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.043 10.297 -6.115 1.00 0.00 H new ATOM 0 HG2 PRO A 74 7.830 11.153 -8.384 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.254 10.309 -6.907 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.976 8.980 -9.258 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.552 8.225 -7.735 1.00 0.00 H new ATOM 405 N ALA A 75 5.198 11.197 -10.305 1.00 0.00 N ATOM 406 CA ALA A 75 4.765 12.196 -11.327 1.00 0.00 C ATOM 407 C ALA A 75 3.981 11.501 -12.447 1.00 0.00 C ATOM 408 O ALA A 75 3.921 11.984 -13.563 1.00 0.00 O ATOM 409 CB ALA A 75 6.064 12.793 -11.872 1.00 0.00 C ATOM 0 H ALA A 75 5.902 10.531 -10.622 1.00 0.00 H new ATOM 0 HA ALA A 75 4.110 12.960 -10.907 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.831 13.539 -12.632 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.617 13.263 -11.059 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.670 12.002 -12.314 1.00 0.00 H new ATOM 415 N PHE A 76 3.382 10.370 -12.158 1.00 0.00 N ATOM 416 CA PHE A 76 2.601 9.640 -13.202 1.00 0.00 C ATOM 417 C PHE A 76 1.235 9.219 -12.650 1.00 0.00 C ATOM 418 O PHE A 76 1.007 9.238 -11.455 1.00 0.00 O ATOM 419 CB PHE A 76 3.441 8.408 -13.539 1.00 0.00 C ATOM 420 CG PHE A 76 4.542 8.794 -14.496 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.653 9.511 -14.035 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.454 8.431 -15.846 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.674 9.867 -14.925 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.475 8.787 -16.735 1.00 0.00 C ATOM 425 CZ PHE A 76 6.585 9.504 -16.274 1.00 0.00 C ATOM 0 H PHE A 76 3.402 9.922 -11.242 1.00 0.00 H new ATOM 0 HA PHE A 76 2.412 10.259 -14.079 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.867 7.986 -12.629 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.812 7.637 -13.984 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.722 9.789 -12.994 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.598 7.876 -16.201 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.530 10.422 -14.570 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.406 8.508 -17.776 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.373 9.777 -16.960 1.00 0.00 H new ATOM 435 N GLU A 77 0.329 8.839 -13.515 1.00 0.00 N ATOM 436 CA GLU A 77 -1.026 8.413 -13.053 1.00 0.00 C ATOM 437 C GLU A 77 -1.612 7.377 -14.017 1.00 0.00 C ATOM 438 O GLU A 77 -1.003 7.030 -15.013 1.00 0.00 O ATOM 439 CB GLU A 77 -1.866 9.691 -13.063 1.00 0.00 C ATOM 440 CG GLU A 77 -2.825 9.681 -11.871 1.00 0.00 C ATOM 441 CD GLU A 77 -4.126 10.389 -12.256 1.00 0.00 C ATOM 442 OE1 GLU A 77 -4.061 11.555 -12.607 1.00 0.00 O ATOM 443 OE2 GLU A 77 -5.165 9.752 -12.191 1.00 0.00 O ATOM 0 H GLU A 77 0.470 8.806 -14.525 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.000 7.949 -12.067 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.217 10.566 -13.014 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.428 9.762 -13.994 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.033 8.655 -11.567 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.366 10.180 -11.017 1.00 0.00 H new ATOM 450 N GLY A 78 -2.790 6.885 -13.728 1.00 0.00 N ATOM 451 CA GLY A 78 -3.425 5.872 -14.623 1.00 0.00 C ATOM 452 C GLY A 78 -3.314 4.483 -13.990 1.00 0.00 C ATOM 453 O GLY A 78 -2.659 4.303 -12.981 1.00 0.00 O ATOM 0 H GLY A 78 -3.340 7.142 -12.909 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.472 6.124 -14.788 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.938 5.878 -15.598 1.00 0.00 H new ATOM 457 N ARG A 79 -3.952 3.502 -14.578 1.00 0.00 N ATOM 458 CA ARG A 79 -3.889 2.118 -14.019 1.00 0.00 C ATOM 459 C ARG A 79 -2.576 1.444 -14.425 1.00 0.00 C ATOM 460 O ARG A 79 -1.938 0.778 -13.630 1.00 0.00 O ATOM 461 CB ARG A 79 -5.081 1.384 -14.636 1.00 0.00 C ATOM 462 CG ARG A 79 -5.271 0.038 -13.934 1.00 0.00 C ATOM 463 CD ARG A 79 -6.285 0.193 -12.795 1.00 0.00 C ATOM 464 NE ARG A 79 -6.623 -1.204 -12.376 1.00 0.00 N ATOM 465 CZ ARG A 79 -7.621 -1.446 -11.548 1.00 0.00 C ATOM 466 NH1 ARG A 79 -8.486 -0.514 -11.227 1.00 0.00 N ATOM 467 NH2 ARG A 79 -7.755 -2.643 -11.046 1.00 0.00 N ATOM 0 H ARG A 79 -4.515 3.601 -15.423 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.927 2.111 -12.930 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.983 1.988 -14.538 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.914 1.230 -15.702 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.620 -0.709 -14.646 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.318 -0.317 -13.541 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -5.862 0.761 -11.966 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.173 0.730 -13.129 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.072 -1.983 -12.737 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.396 0.423 -11.620 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -9.249 -0.726 -10.584 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.093 -3.378 -11.295 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -8.522 -2.844 -10.404 1.00 0.00 H new ATOM 481 N ASN A 80 -2.168 1.618 -15.656 1.00 0.00 N ATOM 482 CA ASN A 80 -0.893 0.998 -16.125 1.00 0.00 C ATOM 483 C ASN A 80 0.189 2.072 -16.266 1.00 0.00 C ATOM 484 O ASN A 80 1.083 1.963 -17.081 1.00 0.00 O ATOM 485 CB ASN A 80 -1.226 0.388 -17.488 1.00 0.00 C ATOM 486 CG ASN A 80 -2.217 -0.762 -17.305 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.364 -0.659 -17.692 1.00 0.00 O ATOM 488 ND2 ASN A 80 -1.821 -1.863 -16.725 1.00 0.00 N ATOM 0 H ASN A 80 -2.665 2.165 -16.359 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.513 0.250 -15.429 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.651 1.148 -18.144 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.317 0.026 -17.968 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.475 -2.636 -16.597 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.858 -1.950 -16.400 1.00 0.00 H new ATOM 495 N CYS A 81 0.106 3.112 -15.472 1.00 0.00 N ATOM 496 CA CYS A 81 1.118 4.220 -15.539 1.00 0.00 C ATOM 497 C CYS A 81 1.181 4.798 -16.955 1.00 0.00 C ATOM 498 O CYS A 81 2.197 5.319 -17.375 1.00 0.00 O ATOM 499 CB CYS A 81 2.472 3.597 -15.160 1.00 0.00 C ATOM 500 SG CYS A 81 2.371 2.762 -13.550 1.00 0.00 S ATOM 0 H CYS A 81 -0.625 3.244 -14.773 1.00 0.00 H new ATOM 0 HA CYS A 81 0.854 5.034 -14.864 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.776 2.884 -15.926 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.237 4.373 -15.125 1.00 0.00 H new ATOM 505 N GLU A 82 0.103 4.710 -17.693 1.00 0.00 N ATOM 506 CA GLU A 82 0.094 5.252 -19.086 1.00 0.00 C ATOM 507 C GLU A 82 -0.050 6.783 -19.079 1.00 0.00 C ATOM 508 O GLU A 82 0.195 7.435 -20.077 1.00 0.00 O ATOM 509 CB GLU A 82 -1.117 4.597 -19.764 1.00 0.00 C ATOM 510 CG GLU A 82 -2.408 4.968 -19.017 1.00 0.00 C ATOM 511 CD GLU A 82 -3.216 5.971 -19.845 1.00 0.00 C ATOM 512 OE1 GLU A 82 -2.946 7.156 -19.730 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.089 5.537 -20.577 1.00 0.00 O ATOM 0 H GLU A 82 -0.773 4.285 -17.390 1.00 0.00 H new ATOM 0 HA GLU A 82 1.024 5.033 -19.611 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.182 4.923 -20.802 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.994 3.514 -19.777 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.002 4.073 -18.832 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.166 5.397 -18.044 1.00 0.00 H new ATOM 520 N THR A 83 -0.448 7.359 -17.968 1.00 0.00 N ATOM 521 CA THR A 83 -0.611 8.844 -17.908 1.00 0.00 C ATOM 522 C THR A 83 0.615 9.489 -17.253 1.00 0.00 C ATOM 523 O THR A 83 1.347 8.849 -16.522 1.00 0.00 O ATOM 524 CB THR A 83 -1.858 9.073 -17.054 1.00 0.00 C ATOM 525 OG1 THR A 83 -2.861 8.136 -17.421 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.377 10.494 -17.277 1.00 0.00 C ATOM 0 H THR A 83 -0.666 6.864 -17.103 1.00 0.00 H new ATOM 0 HA THR A 83 -0.709 9.287 -18.899 1.00 0.00 H new ATOM 0 HB THR A 83 -1.607 8.942 -16.001 1.00 0.00 H new ATOM 0 HG1 THR A 83 -2.898 8.062 -18.398 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.266 10.656 -16.668 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.607 11.211 -16.993 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.629 10.629 -18.329 1.00 0.00 H new ATOM 534 N HIS A 84 0.837 10.751 -17.513 1.00 0.00 N ATOM 535 CA HIS A 84 2.011 11.453 -16.911 1.00 0.00 C ATOM 536 C HIS A 84 1.560 12.750 -16.236 1.00 0.00 C ATOM 537 O HIS A 84 0.953 13.604 -16.857 1.00 0.00 O ATOM 538 CB HIS A 84 2.938 11.754 -18.090 1.00 0.00 C ATOM 539 CG HIS A 84 4.316 12.067 -17.578 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.457 11.809 -18.322 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.756 12.616 -16.398 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.517 12.199 -17.590 1.00 0.00 C ATOM 543 NE2 HIS A 84 6.144 12.699 -16.408 1.00 0.00 N ATOM 0 H HIS A 84 0.254 11.328 -18.119 1.00 0.00 H new ATOM 0 HA HIS A 84 2.506 10.853 -16.147 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.975 10.899 -18.765 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.552 12.596 -18.664 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.120 12.935 -15.585 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.543 12.118 -17.918 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.748 13.063 -15.671 1.00 0.00 H new ATOM 551 N LYS A 85 1.853 12.903 -14.969 1.00 0.00 N ATOM 552 CA LYS A 85 1.444 14.143 -14.244 1.00 0.00 C ATOM 553 C LYS A 85 2.561 15.188 -14.312 1.00 0.00 C ATOM 554 O LYS A 85 3.717 14.863 -14.507 1.00 0.00 O ATOM 555 CB LYS A 85 1.214 13.699 -12.799 1.00 0.00 C ATOM 556 CG LYS A 85 -0.119 12.951 -12.700 1.00 0.00 C ATOM 557 CD LYS A 85 -1.226 13.928 -12.293 1.00 0.00 C ATOM 558 CE LYS A 85 -1.420 13.879 -10.775 1.00 0.00 C ATOM 559 NZ LYS A 85 -0.638 15.032 -10.249 1.00 0.00 N ATOM 0 H LYS A 85 2.359 12.220 -14.405 1.00 0.00 H new ATOM 0 HA LYS A 85 0.554 14.600 -14.677 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.030 13.055 -12.471 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.207 14.566 -12.138 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.361 12.490 -13.657 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.043 12.146 -11.969 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.965 14.940 -12.604 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.157 13.670 -12.798 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.474 13.963 -10.509 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.061 12.937 -10.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -1.110 15.415 -9.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 0.320 14.715 -9.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -0.577 15.772 -10.978 1.00 0.00 H new ATOM 573 N ASP A 86 2.221 16.442 -14.152 1.00 0.00 N ATOM 574 CA ASP A 86 3.255 17.519 -14.206 1.00 0.00 C ATOM 575 C ASP A 86 3.564 18.026 -12.795 1.00 0.00 C ATOM 576 O ASP A 86 3.931 19.170 -12.605 1.00 0.00 O ATOM 577 CB ASP A 86 2.629 18.628 -15.051 1.00 0.00 C ATOM 578 CG ASP A 86 3.656 19.738 -15.279 1.00 0.00 C ATOM 579 OD1 ASP A 86 4.484 19.579 -16.162 1.00 0.00 O ATOM 580 OD2 ASP A 86 3.598 20.727 -14.569 1.00 0.00 O ATOM 0 H ASP A 86 1.269 16.767 -13.986 1.00 0.00 H new ATOM 0 HA ASP A 86 4.196 17.168 -14.629 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.294 18.226 -16.007 1.00 0.00 H new ATOM 0 HB3 ASP A 86 1.749 19.030 -14.548 1.00 0.00 H new ATOM 585 N ASP A 87 3.416 17.181 -11.806 1.00 0.00 N ATOM 586 CA ASP A 87 3.699 17.606 -10.402 1.00 0.00 C ATOM 587 C ASP A 87 3.911 16.378 -9.509 1.00 0.00 C ATOM 588 O ASP A 87 4.102 15.277 -9.989 1.00 0.00 O ATOM 589 CB ASP A 87 2.457 18.392 -9.959 1.00 0.00 C ATOM 590 CG ASP A 87 1.210 17.508 -10.065 1.00 0.00 C ATOM 591 OD1 ASP A 87 0.899 16.836 -9.095 1.00 0.00 O ATOM 592 OD2 ASP A 87 0.588 17.518 -11.115 1.00 0.00 O ATOM 0 H ASP A 87 3.111 16.213 -11.911 1.00 0.00 H new ATOM 0 HA ASP A 87 4.604 18.209 -10.330 1.00 0.00 H new ATOM 0 HB2 ASP A 87 2.582 18.737 -8.932 1.00 0.00 H new ATOM 0 HB3 ASP A 87 2.337 19.279 -10.581 1.00 0.00 H new ATOM 597 N GLY A 88 3.880 16.564 -8.214 1.00 0.00 N ATOM 598 CA GLY A 88 4.080 15.416 -7.281 1.00 0.00 C ATOM 599 C GLY A 88 3.023 15.465 -6.176 1.00 0.00 C ATOM 600 O GLY A 88 3.029 16.348 -5.338 1.00 0.00 O ATOM 0 H GLY A 88 3.724 17.465 -7.762 1.00 0.00 H new ATOM 0 HA2 GLY A 88 4.008 14.475 -7.826 1.00 0.00 H new ATOM 0 HA3 GLY A 88 5.078 15.457 -6.846 1.00 0.00 H new ATOM 604 N SER A 89 2.115 14.521 -6.170 1.00 0.00 N ATOM 605 CA SER A 89 1.050 14.505 -5.122 1.00 0.00 C ATOM 606 C SER A 89 1.307 13.370 -4.127 1.00 0.00 C ATOM 607 O SER A 89 1.944 12.384 -4.447 1.00 0.00 O ATOM 608 CB SER A 89 -0.252 14.263 -5.885 1.00 0.00 C ATOM 609 OG SER A 89 -1.349 14.374 -4.988 1.00 0.00 O ATOM 0 H SER A 89 2.066 13.760 -6.847 1.00 0.00 H new ATOM 0 HA SER A 89 1.020 15.431 -4.548 1.00 0.00 H new ATOM 0 HB2 SER A 89 -0.353 14.987 -6.693 1.00 0.00 H new ATOM 0 HB3 SER A 89 -0.240 13.274 -6.343 1.00 0.00 H new ATOM 0 HG SER A 89 -2.186 14.221 -5.474 1.00 0.00 H new ATOM 615 N ALA A 90 0.813 13.505 -2.921 1.00 0.00 N ATOM 616 CA ALA A 90 1.023 12.440 -1.896 1.00 0.00 C ATOM 617 C ALA A 90 -0.305 12.084 -1.225 1.00 0.00 C ATOM 618 O ALA A 90 -0.719 10.942 -1.342 1.00 0.00 O ATOM 619 CB ALA A 90 1.991 13.051 -0.882 1.00 0.00 C ATOM 620 OXT ALA A 90 -0.886 12.959 -0.604 1.00 0.00 O ATOM 0 H ALA A 90 0.272 14.309 -2.603 1.00 0.00 H new ATOM 0 HA ALA A 90 1.416 11.520 -2.330 1.00 0.00 H new ATOM 0 HB1 ALA A 90 2.196 12.327 -0.093 1.00 0.00 H new ATOM 0 HB2 ALA A 90 2.922 13.316 -1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 90 1.545 13.945 -0.447 1.00 0.00 H new TER 626 ALA A 90