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 153:sc= 0.374 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.27 K(o=-0.9,f=-5.4!) USER MOD Single : A 45 SER OG : rot 40:sc= 0.398 USER MOD Single : A 49 GLN : amide:sc= -3.53 K(o=-3.5,f=-6.4!) 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=-0.00313 X(o=-0.0031,f=0) USER MOD Single : A 57 ASN : amide:sc= -2.84 X(o=-2.8,f=-3.1!) 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= -0.225 X(o=-0.23,f=-0.58) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc=-0.00396 USER MOD Single : A 84 HIS : no HD1:sc= -2.6 X(o=-2.6,f=-2.9!) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= -0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -7.140 -20.915 -9.764 1.00 0.00 N ATOM 2 CA SER A 45 -7.012 -20.708 -8.292 1.00 0.00 C ATOM 3 C SER A 45 -6.266 -19.402 -8.004 1.00 0.00 C ATOM 4 O SER A 45 -6.799 -18.495 -7.392 1.00 0.00 O ATOM 5 CB SER A 45 -6.207 -21.906 -7.792 1.00 0.00 C ATOM 6 OG SER A 45 -6.811 -23.105 -8.260 1.00 0.00 O ATOM 0 HA SER A 45 -7.982 -20.635 -7.800 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.178 -21.841 -8.146 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.170 -21.905 -6.703 1.00 0.00 H new ATOM 0 HG SER A 45 -7.111 -22.981 -9.185 1.00 0.00 H new ATOM 14 N ASP A 46 -5.036 -19.303 -8.442 1.00 0.00 N ATOM 15 CA ASP A 46 -4.245 -18.059 -8.199 1.00 0.00 C ATOM 16 C ASP A 46 -4.312 -17.143 -9.424 1.00 0.00 C ATOM 17 O ASP A 46 -4.840 -16.049 -9.362 1.00 0.00 O ATOM 18 CB ASP A 46 -2.813 -18.540 -7.966 1.00 0.00 C ATOM 19 CG ASP A 46 -1.926 -17.347 -7.605 1.00 0.00 C ATOM 20 OD1 ASP A 46 -1.876 -17.003 -6.435 1.00 0.00 O ATOM 21 OD2 ASP A 46 -1.312 -16.797 -8.504 1.00 0.00 O ATOM 0 H ASP A 46 -4.545 -20.032 -8.959 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.625 -17.486 -7.353 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.792 -19.278 -7.164 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.433 -19.031 -8.862 1.00 0.00 H new ATOM 26 N GLY A 47 -3.779 -17.585 -10.535 1.00 0.00 N ATOM 27 CA GLY A 47 -3.806 -16.748 -11.770 1.00 0.00 C ATOM 28 C GLY A 47 -2.816 -15.591 -11.626 1.00 0.00 C ATOM 29 O GLY A 47 -3.008 -14.695 -10.826 1.00 0.00 O ATOM 0 H GLY A 47 -3.325 -18.493 -10.639 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.549 -17.354 -12.638 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.811 -16.361 -11.938 1.00 0.00 H new ATOM 33 N ASP A 48 -1.757 -15.606 -12.396 1.00 0.00 N ATOM 34 CA ASP A 48 -0.746 -14.512 -12.312 1.00 0.00 C ATOM 35 C ASP A 48 -1.024 -13.454 -13.387 1.00 0.00 C ATOM 36 O ASP A 48 -0.900 -13.713 -14.569 1.00 0.00 O ATOM 37 CB ASP A 48 0.600 -15.196 -12.567 1.00 0.00 C ATOM 38 CG ASP A 48 1.354 -15.362 -11.246 1.00 0.00 C ATOM 39 OD1 ASP A 48 1.126 -16.356 -10.577 1.00 0.00 O ATOM 40 OD2 ASP A 48 2.147 -14.492 -10.926 1.00 0.00 O ATOM 0 H ASP A 48 -1.550 -16.332 -13.081 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.767 -14.001 -11.349 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.442 -16.170 -13.031 1.00 0.00 H new ATOM 0 HB3 ASP A 48 1.193 -14.604 -13.263 1.00 0.00 H new ATOM 45 N GLN A 49 -1.399 -12.268 -12.979 1.00 0.00 N ATOM 46 CA GLN A 49 -1.687 -11.188 -13.971 1.00 0.00 C ATOM 47 C GLN A 49 -0.461 -10.287 -14.148 1.00 0.00 C ATOM 48 O GLN A 49 -0.580 -9.128 -14.504 1.00 0.00 O ATOM 49 CB GLN A 49 -2.849 -10.399 -13.368 1.00 0.00 C ATOM 50 CG GLN A 49 -4.107 -11.270 -13.355 1.00 0.00 C ATOM 51 CD GLN A 49 -4.107 -12.150 -12.105 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.509 -11.806 -11.104 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.759 -13.280 -12.119 1.00 0.00 N ATOM 0 H GLN A 49 -1.518 -12.001 -12.002 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.930 -11.587 -14.956 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.601 -10.085 -12.354 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.027 -9.493 -13.948 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.997 -10.641 -13.370 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.141 -11.891 -14.250 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.261 -13.569 -12.959 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.767 -13.875 -11.290 1.00 0.00 H new ATOM 62 N CYS A 50 0.715 -10.810 -13.907 1.00 0.00 N ATOM 63 CA CYS A 50 1.954 -9.990 -14.061 1.00 0.00 C ATOM 64 C CYS A 50 2.931 -10.687 -15.015 1.00 0.00 C ATOM 65 O CYS A 50 4.132 -10.519 -14.922 1.00 0.00 O ATOM 66 CB CYS A 50 2.540 -9.899 -12.651 1.00 0.00 C ATOM 67 SG CYS A 50 3.922 -8.728 -12.635 1.00 0.00 S ATOM 0 H CYS A 50 0.870 -11.773 -13.609 1.00 0.00 H new ATOM 0 HA CYS A 50 1.755 -9.004 -14.481 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.771 -9.578 -11.948 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.880 -10.882 -12.325 1.00 0.00 H new ATOM 72 N ALA A 51 2.419 -11.469 -15.933 1.00 0.00 N ATOM 73 CA ALA A 51 3.308 -12.180 -16.900 1.00 0.00 C ATOM 74 C ALA A 51 3.534 -11.315 -18.143 1.00 0.00 C ATOM 75 O ALA A 51 4.559 -11.402 -18.792 1.00 0.00 O ATOM 76 CB ALA A 51 2.554 -13.459 -17.264 1.00 0.00 C ATOM 0 H ALA A 51 1.422 -11.645 -16.054 1.00 0.00 H new ATOM 0 HA ALA A 51 4.291 -12.393 -16.480 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.143 -14.039 -17.974 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.385 -14.050 -16.364 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.595 -13.201 -17.714 1.00 0.00 H new ATOM 82 N SER A 52 2.580 -10.483 -18.477 1.00 0.00 N ATOM 83 CA SER A 52 2.726 -9.606 -19.677 1.00 0.00 C ATOM 84 C SER A 52 3.350 -8.256 -19.295 1.00 0.00 C ATOM 85 O SER A 52 3.808 -7.519 -20.147 1.00 0.00 O ATOM 86 CB SER A 52 1.302 -9.407 -20.193 1.00 0.00 C ATOM 87 OG SER A 52 0.929 -10.527 -20.985 1.00 0.00 O ATOM 0 H SER A 52 1.703 -10.374 -17.968 1.00 0.00 H new ATOM 0 HA SER A 52 3.381 -10.049 -20.427 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.612 -9.293 -19.357 1.00 0.00 H new ATOM 0 HB3 SER A 52 1.241 -8.493 -20.784 1.00 0.00 H new ATOM 0 HG SER A 52 0.015 -10.403 -21.316 1.00 0.00 H new ATOM 93 N SER A 53 3.372 -7.921 -18.022 1.00 0.00 N ATOM 94 CA SER A 53 3.965 -6.614 -17.583 1.00 0.00 C ATOM 95 C SER A 53 3.303 -5.442 -18.334 1.00 0.00 C ATOM 96 O SER A 53 3.961 -4.735 -19.071 1.00 0.00 O ATOM 97 CB SER A 53 5.457 -6.704 -17.919 1.00 0.00 C ATOM 98 OG SER A 53 6.005 -7.868 -17.316 1.00 0.00 O ATOM 0 H SER A 53 3.003 -8.499 -17.267 1.00 0.00 H new ATOM 0 HA SER A 53 3.806 -6.434 -16.520 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.597 -6.740 -18.999 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.977 -5.816 -17.560 1.00 0.00 H new ATOM 0 HG SER A 53 6.959 -7.929 -17.531 1.00 0.00 H new ATOM 104 N PRO A 54 2.014 -5.270 -18.124 1.00 0.00 N ATOM 105 CA PRO A 54 1.282 -4.168 -18.801 1.00 0.00 C ATOM 106 C PRO A 54 1.642 -2.801 -18.194 1.00 0.00 C ATOM 107 O PRO A 54 1.225 -1.774 -18.695 1.00 0.00 O ATOM 108 CB PRO A 54 -0.186 -4.500 -18.546 1.00 0.00 C ATOM 109 CG PRO A 54 -0.188 -5.329 -17.302 1.00 0.00 C ATOM 110 CD PRO A 54 1.126 -6.064 -17.255 1.00 0.00 C ATOM 0 HA PRO A 54 1.527 -4.095 -19.861 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.778 -3.594 -18.417 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.618 -5.046 -19.384 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.309 -4.700 -16.420 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.022 -6.031 -17.309 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.513 -6.124 -16.238 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.024 -7.087 -17.618 1.00 0.00 H new ATOM 118 N CYS A 55 2.405 -2.776 -17.125 1.00 0.00 N ATOM 119 CA CYS A 55 2.778 -1.467 -16.498 1.00 0.00 C ATOM 120 C CYS A 55 3.563 -0.613 -17.500 1.00 0.00 C ATOM 121 O CYS A 55 4.267 -1.128 -18.347 1.00 0.00 O ATOM 122 CB CYS A 55 3.661 -1.815 -15.291 1.00 0.00 C ATOM 123 SG CYS A 55 2.777 -2.922 -14.152 1.00 0.00 S ATOM 0 H CYS A 55 2.784 -3.602 -16.662 1.00 0.00 H new ATOM 0 HA CYS A 55 1.898 -0.897 -16.198 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.580 -2.292 -15.631 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.950 -0.903 -14.769 1.00 0.00 H new ATOM 128 N GLN A 56 3.440 0.688 -17.410 1.00 0.00 N ATOM 129 CA GLN A 56 4.172 1.582 -18.358 1.00 0.00 C ATOM 130 C GLN A 56 4.983 2.634 -17.591 1.00 0.00 C ATOM 131 O GLN A 56 4.919 2.718 -16.380 1.00 0.00 O ATOM 132 CB GLN A 56 3.076 2.252 -19.190 1.00 0.00 C ATOM 133 CG GLN A 56 3.672 2.776 -20.498 1.00 0.00 C ATOM 134 CD GLN A 56 2.647 2.630 -21.623 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.961 2.131 -22.686 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.424 3.045 -21.433 1.00 0.00 N ATOM 0 H GLN A 56 2.863 1.170 -16.720 1.00 0.00 H new ATOM 0 HA GLN A 56 4.881 1.032 -18.977 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.279 1.539 -19.402 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.629 3.072 -18.628 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.958 3.822 -20.386 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.578 2.223 -20.744 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.160 3.464 -20.541 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.732 2.950 -22.176 1.00 0.00 H new ATOM 145 N ASN A 57 5.744 3.436 -18.296 1.00 0.00 N ATOM 146 CA ASN A 57 6.572 4.498 -17.633 1.00 0.00 C ATOM 147 C ASN A 57 7.445 3.902 -16.522 1.00 0.00 C ATOM 148 O ASN A 57 7.521 4.435 -15.430 1.00 0.00 O ATOM 149 CB ASN A 57 5.567 5.497 -17.052 1.00 0.00 C ATOM 150 CG ASN A 57 5.074 6.428 -18.161 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.812 6.751 -19.070 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.850 6.877 -18.125 1.00 0.00 N ATOM 0 H ASN A 57 5.829 3.401 -19.312 1.00 0.00 H new ATOM 0 HA ASN A 57 7.253 4.972 -18.340 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.725 4.966 -16.608 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.034 6.077 -16.256 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.513 7.499 -18.860 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.230 6.606 -17.362 1.00 0.00 H new ATOM 159 N GLY A 58 8.105 2.807 -16.797 1.00 0.00 N ATOM 160 CA GLY A 58 8.983 2.172 -15.767 1.00 0.00 C ATOM 161 C GLY A 58 8.153 1.779 -14.542 1.00 0.00 C ATOM 162 O GLY A 58 8.654 1.737 -13.434 1.00 0.00 O ATOM 0 H GLY A 58 8.074 2.323 -17.694 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.469 1.291 -16.185 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.773 2.863 -15.475 1.00 0.00 H new ATOM 166 N GLY A 59 6.891 1.492 -14.734 1.00 0.00 N ATOM 167 CA GLY A 59 6.025 1.100 -13.583 1.00 0.00 C ATOM 168 C GLY A 59 6.371 -0.324 -13.147 1.00 0.00 C ATOM 169 O GLY A 59 6.712 -1.163 -13.960 1.00 0.00 O ATOM 0 H GLY A 59 6.423 1.512 -15.640 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.170 1.791 -12.753 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.974 1.160 -13.868 1.00 0.00 H new ATOM 173 N SER A 60 6.288 -0.603 -11.871 1.00 0.00 N ATOM 174 CA SER A 60 6.612 -1.975 -11.377 1.00 0.00 C ATOM 175 C SER A 60 5.354 -2.846 -11.382 1.00 0.00 C ATOM 176 O SER A 60 4.294 -2.424 -10.960 1.00 0.00 O ATOM 177 CB SER A 60 7.123 -1.775 -9.950 1.00 0.00 C ATOM 178 OG SER A 60 8.208 -2.662 -9.712 1.00 0.00 O ATOM 0 H SER A 60 6.009 0.061 -11.149 1.00 0.00 H new ATOM 0 HA SER A 60 7.349 -2.477 -12.004 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.444 -0.743 -9.807 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.322 -1.962 -9.235 1.00 0.00 H new ATOM 0 HG SER A 60 8.540 -2.536 -8.799 1.00 0.00 H new ATOM 184 N CYS A 61 5.466 -4.057 -11.864 1.00 0.00 N ATOM 185 CA CYS A 61 4.283 -4.966 -11.910 1.00 0.00 C ATOM 186 C CYS A 61 4.241 -5.851 -10.658 1.00 0.00 C ATOM 187 O CYS A 61 5.213 -6.492 -10.305 1.00 0.00 O ATOM 188 CB CYS A 61 4.494 -5.813 -13.173 1.00 0.00 C ATOM 189 SG CYS A 61 3.146 -7.010 -13.362 1.00 0.00 S ATOM 0 H CYS A 61 6.330 -4.457 -12.229 1.00 0.00 H new ATOM 0 HA CYS A 61 3.339 -4.422 -11.936 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.540 -5.166 -14.049 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.448 -6.336 -13.113 1.00 0.00 H new ATOM 194 N LYS A 62 3.112 -5.894 -9.996 1.00 0.00 N ATOM 195 CA LYS A 62 2.982 -6.740 -8.774 1.00 0.00 C ATOM 196 C LYS A 62 1.693 -7.564 -8.852 1.00 0.00 C ATOM 197 O LYS A 62 0.664 -7.079 -9.284 1.00 0.00 O ATOM 198 CB LYS A 62 2.926 -5.752 -7.605 1.00 0.00 C ATOM 199 CG LYS A 62 3.820 -6.248 -6.466 1.00 0.00 C ATOM 200 CD LYS A 62 5.289 -6.095 -6.866 1.00 0.00 C ATOM 201 CE LYS A 62 6.171 -6.845 -5.866 1.00 0.00 C ATOM 202 NZ LYS A 62 7.239 -7.475 -6.691 1.00 0.00 N ATOM 0 H LYS A 62 2.271 -5.376 -10.252 1.00 0.00 H new ATOM 0 HA LYS A 62 3.807 -7.443 -8.663 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.254 -4.766 -7.934 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.899 -5.646 -7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.618 -5.680 -5.558 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.599 -7.292 -6.245 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.446 -6.487 -7.871 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.563 -5.040 -6.889 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.593 -6.166 -5.125 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.599 -7.596 -5.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.885 -8.008 -6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.808 -8.121 -7.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.771 -6.736 -7.193 1.00 0.00 H new ATOM 216 N ASP A 63 1.745 -8.808 -8.448 1.00 0.00 N ATOM 217 CA ASP A 63 0.525 -9.671 -8.507 1.00 0.00 C ATOM 218 C ASP A 63 -0.334 -9.473 -7.252 1.00 0.00 C ATOM 219 O ASP A 63 0.153 -9.541 -6.139 1.00 0.00 O ATOM 220 CB ASP A 63 1.051 -11.109 -8.590 1.00 0.00 C ATOM 221 CG ASP A 63 1.896 -11.435 -7.354 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.010 -10.944 -7.277 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.413 -12.169 -6.508 1.00 0.00 O ATOM 0 H ASP A 63 2.580 -9.264 -8.080 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.109 -9.426 -9.359 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.216 -11.806 -8.663 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.650 -11.234 -9.492 1.00 0.00 H new ATOM 228 N GLN A 64 -1.609 -9.233 -7.429 1.00 0.00 N ATOM 229 CA GLN A 64 -2.512 -9.033 -6.257 1.00 0.00 C ATOM 230 C GLN A 64 -3.764 -9.898 -6.409 1.00 0.00 C ATOM 231 O GLN A 64 -4.852 -9.498 -6.041 1.00 0.00 O ATOM 232 CB GLN A 64 -2.884 -7.549 -6.288 1.00 0.00 C ATOM 233 CG GLN A 64 -1.624 -6.698 -6.127 1.00 0.00 C ATOM 234 CD GLN A 64 -1.032 -6.917 -4.735 1.00 0.00 C ATOM 235 OE1 GLN A 64 0.101 -7.334 -4.602 1.00 0.00 O ATOM 236 NE2 GLN A 64 -1.756 -6.649 -3.681 1.00 0.00 N ATOM 0 H GLN A 64 -2.064 -9.167 -8.339 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.037 -9.314 -5.317 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.379 -7.308 -7.229 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.591 -7.325 -5.489 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.893 -6.965 -6.890 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.864 -5.644 -6.270 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.708 -6.299 -3.792 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.370 -6.790 -2.748 1.00 0.00 H new ATOM 245 N LEU A 65 -3.617 -11.083 -6.955 1.00 0.00 N ATOM 246 CA LEU A 65 -4.793 -11.997 -7.155 1.00 0.00 C ATOM 247 C LEU A 65 -5.812 -11.341 -8.094 1.00 0.00 C ATOM 248 O LEU A 65 -5.917 -10.135 -8.162 1.00 0.00 O ATOM 249 CB LEU A 65 -5.402 -12.228 -5.758 1.00 0.00 C ATOM 250 CG LEU A 65 -5.611 -13.731 -5.506 1.00 0.00 C ATOM 251 CD1 LEU A 65 -6.563 -14.309 -6.556 1.00 0.00 C ATOM 252 CD2 LEU A 65 -4.266 -14.461 -5.579 1.00 0.00 C ATOM 0 H LEU A 65 -2.725 -11.461 -7.274 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.497 -12.942 -7.610 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.744 -11.813 -4.994 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.354 -11.704 -5.678 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.044 -13.867 -4.515 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -6.706 -15.374 -6.371 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -7.524 -13.798 -6.496 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.138 -14.167 -7.550 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -4.419 -15.525 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.828 -14.319 -6.567 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -3.592 -14.059 -4.822 1.00 0.00 H new ATOM 264 N GLN A 66 -6.564 -12.136 -8.821 1.00 0.00 N ATOM 265 CA GLN A 66 -7.587 -11.584 -9.775 1.00 0.00 C ATOM 266 C GLN A 66 -6.911 -10.699 -10.835 1.00 0.00 C ATOM 267 O GLN A 66 -6.654 -11.139 -11.940 1.00 0.00 O ATOM 268 CB GLN A 66 -8.576 -10.767 -8.922 1.00 0.00 C ATOM 269 CG GLN A 66 -9.933 -11.474 -8.880 1.00 0.00 C ATOM 270 CD GLN A 66 -10.652 -11.125 -7.576 1.00 0.00 C ATOM 271 OE1 GLN A 66 -10.805 -9.965 -7.245 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.102 -12.085 -6.815 1.00 0.00 N ATOM 0 H GLN A 66 -6.513 -13.154 -8.795 1.00 0.00 H new ATOM 0 HA GLN A 66 -8.102 -12.380 -10.312 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.186 -10.648 -7.911 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.690 -9.767 -9.339 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -10.539 -11.171 -9.734 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.795 -12.553 -8.954 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.974 -13.058 -7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.582 -11.862 -5.943 1.00 0.00 H new ATOM 281 N SER A 67 -6.618 -9.463 -10.511 1.00 0.00 N ATOM 282 CA SER A 67 -5.958 -8.557 -11.497 1.00 0.00 C ATOM 283 C SER A 67 -4.529 -8.243 -11.046 1.00 0.00 C ATOM 284 O SER A 67 -3.934 -8.985 -10.287 1.00 0.00 O ATOM 285 CB SER A 67 -6.813 -7.289 -11.502 1.00 0.00 C ATOM 286 OG SER A 67 -8.175 -7.641 -11.709 1.00 0.00 O ATOM 0 H SER A 67 -6.809 -9.043 -9.601 1.00 0.00 H new ATOM 0 HA SER A 67 -5.887 -9.003 -12.489 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.702 -6.758 -10.556 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.477 -6.613 -12.288 1.00 0.00 H new ATOM 0 HG SER A 67 -8.726 -6.830 -11.711 1.00 0.00 H new ATOM 292 N TYR A 68 -3.974 -7.149 -11.508 1.00 0.00 N ATOM 293 CA TYR A 68 -2.580 -6.783 -11.107 1.00 0.00 C ATOM 294 C TYR A 68 -2.514 -5.314 -10.682 1.00 0.00 C ATOM 295 O TYR A 68 -3.480 -4.581 -10.792 1.00 0.00 O ATOM 296 CB TYR A 68 -1.717 -7.017 -12.355 1.00 0.00 C ATOM 297 CG TYR A 68 -2.237 -6.192 -13.513 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.280 -6.680 -14.308 1.00 0.00 C ATOM 299 CD2 TYR A 68 -1.676 -4.939 -13.787 1.00 0.00 C ATOM 300 CE1 TYR A 68 -3.761 -5.915 -15.379 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.156 -4.175 -14.856 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.199 -4.663 -15.653 1.00 0.00 C ATOM 303 OH TYR A 68 -3.673 -3.909 -16.707 1.00 0.00 O ATOM 0 H TYR A 68 -4.426 -6.494 -12.146 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.236 -7.376 -10.260 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.681 -6.750 -12.145 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.726 -8.074 -12.619 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.714 -7.646 -14.096 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -0.872 -4.562 -13.173 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -4.566 -6.292 -15.993 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -1.722 -3.209 -15.067 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.520 -2.958 -16.524 1.00 0.00 H new ATOM 313 N ILE A 69 -1.375 -4.883 -10.210 1.00 0.00 N ATOM 314 CA ILE A 69 -1.220 -3.462 -9.784 1.00 0.00 C ATOM 315 C ILE A 69 0.130 -2.927 -10.271 1.00 0.00 C ATOM 316 O ILE A 69 1.168 -3.513 -10.018 1.00 0.00 O ATOM 317 CB ILE A 69 -1.290 -3.490 -8.251 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.151 -2.065 -7.708 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.165 -4.361 -7.685 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.387 -2.066 -6.198 1.00 0.00 C ATOM 0 H ILE A 69 -0.540 -5.458 -10.101 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.988 -2.809 -10.199 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.250 -3.909 -7.948 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.158 -1.676 -7.931 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.869 -1.407 -8.198 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.226 -4.372 -6.597 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.266 -5.378 -8.065 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.799 -3.954 -7.990 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.288 -1.051 -5.814 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.390 -2.437 -5.987 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.652 -2.710 -5.715 1.00 0.00 H new ATOM 332 N CYS A 70 0.122 -1.824 -10.975 1.00 0.00 N ATOM 333 CA CYS A 70 1.402 -1.252 -11.486 1.00 0.00 C ATOM 334 C CYS A 70 1.854 -0.090 -10.600 1.00 0.00 C ATOM 335 O CYS A 70 1.071 0.773 -10.249 1.00 0.00 O ATOM 336 CB CYS A 70 1.084 -0.749 -12.895 1.00 0.00 C ATOM 337 SG CYS A 70 0.911 -2.157 -14.019 1.00 0.00 S ATOM 0 H CYS A 70 -0.716 -1.295 -11.218 1.00 0.00 H new ATOM 0 HA CYS A 70 2.206 -1.988 -11.487 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.164 -0.164 -12.884 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.878 -0.088 -13.244 1.00 0.00 H new ATOM 342 N PHE A 71 3.112 -0.058 -10.245 1.00 0.00 N ATOM 343 CA PHE A 71 3.626 1.052 -9.390 1.00 0.00 C ATOM 344 C PHE A 71 4.170 2.173 -10.277 1.00 0.00 C ATOM 345 O PHE A 71 5.300 2.126 -10.727 1.00 0.00 O ATOM 346 CB PHE A 71 4.747 0.430 -8.557 1.00 0.00 C ATOM 347 CG PHE A 71 4.151 -0.330 -7.398 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.630 0.364 -6.300 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.119 -1.729 -7.421 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.077 -0.341 -5.224 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.566 -2.434 -6.345 1.00 0.00 C ATOM 352 CZ PHE A 71 3.045 -1.741 -5.246 1.00 0.00 C ATOM 0 H PHE A 71 3.807 -0.755 -10.511 1.00 0.00 H new ATOM 0 HA PHE A 71 2.852 1.486 -8.758 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.345 -0.239 -9.175 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.416 1.208 -8.190 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.654 1.444 -6.283 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.521 -2.265 -8.268 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.675 0.195 -4.377 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.541 -3.514 -6.363 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.619 -2.285 -4.416 1.00 0.00 H new ATOM 362 N CYS A 72 3.368 3.172 -10.540 1.00 0.00 N ATOM 363 CA CYS A 72 3.823 4.299 -11.411 1.00 0.00 C ATOM 364 C CYS A 72 4.773 5.217 -10.638 1.00 0.00 C ATOM 365 O CYS A 72 4.987 5.052 -9.453 1.00 0.00 O ATOM 366 CB CYS A 72 2.551 5.066 -11.800 1.00 0.00 C ATOM 367 SG CYS A 72 1.352 3.962 -12.601 1.00 0.00 S ATOM 0 H CYS A 72 2.414 3.257 -10.188 1.00 0.00 H new ATOM 0 HA CYS A 72 4.361 3.936 -12.287 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.104 5.512 -10.912 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.806 5.884 -12.474 1.00 0.00 H new ATOM 372 N LEU A 73 5.336 6.188 -11.309 1.00 0.00 N ATOM 373 CA LEU A 73 6.270 7.135 -10.631 1.00 0.00 C ATOM 374 C LEU A 73 5.460 8.180 -9.846 1.00 0.00 C ATOM 375 O LEU A 73 4.259 8.269 -10.016 1.00 0.00 O ATOM 376 CB LEU A 73 7.054 7.800 -11.773 1.00 0.00 C ATOM 377 CG LEU A 73 8.238 6.919 -12.206 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.193 6.694 -11.028 1.00 0.00 C ATOM 379 CD2 LEU A 73 7.724 5.566 -12.707 1.00 0.00 C ATOM 0 H LEU A 73 5.188 6.366 -12.302 1.00 0.00 H new ATOM 0 HA LEU A 73 6.934 6.641 -9.921 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.393 7.972 -12.622 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.419 8.775 -11.450 1.00 0.00 H new ATOM 0 HG LEU A 73 8.774 7.427 -13.008 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.026 6.069 -11.349 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.573 7.654 -10.679 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.660 6.199 -10.217 1.00 0.00 H new ATOM 0 HD21 LEU A 73 8.567 4.947 -13.012 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.177 5.066 -11.908 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.061 5.721 -13.558 1.00 0.00 H new ATOM 391 N PRO A 74 6.129 8.945 -9.009 1.00 0.00 N ATOM 392 CA PRO A 74 5.418 9.977 -8.213 1.00 0.00 C ATOM 393 C PRO A 74 4.866 11.081 -9.126 1.00 0.00 C ATOM 394 O PRO A 74 3.970 11.812 -8.748 1.00 0.00 O ATOM 395 CB PRO A 74 6.495 10.515 -7.272 1.00 0.00 C ATOM 396 CG PRO A 74 7.785 10.221 -7.962 1.00 0.00 C ATOM 397 CD PRO A 74 7.575 8.942 -8.727 1.00 0.00 C ATOM 0 HA PRO A 74 4.556 9.584 -7.674 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.373 11.585 -7.101 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.448 10.029 -6.298 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.061 11.034 -8.633 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.596 10.114 -7.241 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.163 8.922 -9.645 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.868 8.071 -8.141 1.00 0.00 H new ATOM 405 N ALA A 75 5.384 11.197 -10.325 1.00 0.00 N ATOM 406 CA ALA A 75 4.879 12.242 -11.263 1.00 0.00 C ATOM 407 C ALA A 75 4.058 11.593 -12.385 1.00 0.00 C ATOM 408 O ALA A 75 3.930 12.140 -13.464 1.00 0.00 O ATOM 409 CB ALA A 75 6.135 12.903 -11.832 1.00 0.00 C ATOM 0 H ALA A 75 6.135 10.612 -10.692 1.00 0.00 H new ATOM 0 HA ALA A 75 4.228 12.962 -10.768 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.848 13.686 -12.534 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.717 13.339 -11.020 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.737 12.156 -12.349 1.00 0.00 H new ATOM 415 N PHE A 76 3.505 10.428 -12.136 1.00 0.00 N ATOM 416 CA PHE A 76 2.692 9.741 -13.186 1.00 0.00 C ATOM 417 C PHE A 76 1.388 9.207 -12.586 1.00 0.00 C ATOM 418 O PHE A 76 1.239 9.120 -11.382 1.00 0.00 O ATOM 419 CB PHE A 76 3.568 8.585 -13.670 1.00 0.00 C ATOM 420 CG PHE A 76 4.586 9.099 -14.659 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.735 9.756 -14.205 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.381 8.915 -16.031 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.680 10.230 -15.123 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.325 9.388 -16.950 1.00 0.00 C ATOM 425 CZ PHE A 76 6.475 10.046 -16.496 1.00 0.00 C ATOM 0 H PHE A 76 3.583 9.926 -11.252 1.00 0.00 H new ATOM 0 HA PHE A 76 2.415 10.414 -13.997 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.072 8.119 -12.824 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.950 7.817 -14.135 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.893 9.898 -13.146 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.494 8.408 -16.381 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.567 10.737 -14.772 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.167 9.246 -18.009 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.204 10.411 -17.205 1.00 0.00 H new ATOM 435 N GLU A 77 0.447 8.847 -13.422 1.00 0.00 N ATOM 436 CA GLU A 77 -0.853 8.314 -12.914 1.00 0.00 C ATOM 437 C GLU A 77 -1.450 7.327 -13.922 1.00 0.00 C ATOM 438 O GLU A 77 -0.914 7.126 -14.996 1.00 0.00 O ATOM 439 CB GLU A 77 -1.753 9.540 -12.766 1.00 0.00 C ATOM 440 CG GLU A 77 -2.643 9.376 -11.533 1.00 0.00 C ATOM 441 CD GLU A 77 -3.303 10.714 -11.196 1.00 0.00 C ATOM 442 OE1 GLU A 77 -3.840 11.332 -12.101 1.00 0.00 O ATOM 443 OE2 GLU A 77 -3.259 11.099 -10.039 1.00 0.00 O ATOM 0 H GLU A 77 0.524 8.900 -14.438 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.740 7.776 -11.973 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.146 10.440 -12.672 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.368 9.662 -13.658 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.405 8.620 -11.720 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.050 9.028 -10.687 1.00 0.00 H new ATOM 450 N GLY A 78 -2.554 6.713 -13.581 1.00 0.00 N ATOM 451 CA GLY A 78 -3.196 5.739 -14.514 1.00 0.00 C ATOM 452 C GLY A 78 -3.001 4.317 -13.986 1.00 0.00 C ATOM 453 O GLY A 78 -2.073 4.042 -13.247 1.00 0.00 O ATOM 0 H GLY A 78 -3.040 6.845 -12.694 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.259 5.959 -14.610 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.760 5.831 -15.509 1.00 0.00 H new ATOM 457 N ARG A 79 -3.868 3.411 -14.363 1.00 0.00 N ATOM 458 CA ARG A 79 -3.739 1.997 -13.889 1.00 0.00 C ATOM 459 C ARG A 79 -2.444 1.381 -14.422 1.00 0.00 C ATOM 460 O ARG A 79 -1.712 0.732 -13.699 1.00 0.00 O ATOM 461 CB ARG A 79 -4.957 1.266 -14.460 1.00 0.00 C ATOM 462 CG ARG A 79 -4.989 -0.166 -13.924 1.00 0.00 C ATOM 463 CD ARG A 79 -6.434 -0.672 -13.904 1.00 0.00 C ATOM 464 NE ARG A 79 -6.346 -2.082 -13.412 1.00 0.00 N ATOM 465 CZ ARG A 79 -6.021 -2.356 -12.165 1.00 0.00 C ATOM 466 NH1 ARG A 79 -5.967 -1.416 -11.249 1.00 0.00 N ATOM 467 NH2 ARG A 79 -5.757 -3.589 -11.830 1.00 0.00 N ATOM 0 H ARG A 79 -4.661 3.589 -14.979 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.702 1.929 -12.802 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.872 1.790 -14.183 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.912 1.257 -15.549 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -4.374 -0.813 -14.549 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.567 -0.199 -12.920 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.056 -0.063 -13.247 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.881 -0.628 -14.897 1.00 0.00 H new ATOM 0 HE ARG A 79 -6.542 -2.848 -14.056 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.179 -0.450 -11.497 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -5.713 -1.653 -10.290 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.803 -4.329 -12.531 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -5.504 -3.813 -10.868 1.00 0.00 H new ATOM 481 N ASN A 80 -2.158 1.585 -15.683 1.00 0.00 N ATOM 482 CA ASN A 80 -0.908 1.021 -16.275 1.00 0.00 C ATOM 483 C ASN A 80 0.133 2.129 -16.453 1.00 0.00 C ATOM 484 O ASN A 80 0.978 2.067 -17.324 1.00 0.00 O ATOM 485 CB ASN A 80 -1.332 0.459 -17.633 1.00 0.00 C ATOM 486 CG ASN A 80 -2.138 -0.825 -17.426 1.00 0.00 C ATOM 487 OD1 ASN A 80 -2.744 -1.017 -16.391 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.171 -1.719 -18.376 1.00 0.00 N ATOM 0 H ASN A 80 -2.738 2.119 -16.329 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.456 0.257 -15.642 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.931 1.194 -18.171 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.453 0.254 -18.244 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.706 -2.578 -18.249 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.662 -1.558 -19.245 1.00 0.00 H new ATOM 495 N CYS A 81 0.072 3.148 -15.628 1.00 0.00 N ATOM 496 CA CYS A 81 1.051 4.283 -15.728 1.00 0.00 C ATOM 497 C CYS A 81 1.013 4.893 -17.134 1.00 0.00 C ATOM 498 O CYS A 81 2.034 5.058 -17.776 1.00 0.00 O ATOM 499 CB CYS A 81 2.440 3.687 -15.440 1.00 0.00 C ATOM 500 SG CYS A 81 2.450 2.809 -13.849 1.00 0.00 S ATOM 0 H CYS A 81 -0.619 3.244 -14.884 1.00 0.00 H new ATOM 0 HA CYS A 81 0.810 5.077 -15.021 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.719 3.002 -16.240 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.186 4.482 -15.426 1.00 0.00 H new ATOM 505 N GLU A 82 -0.159 5.225 -17.614 1.00 0.00 N ATOM 506 CA GLU A 82 -0.273 5.825 -18.979 1.00 0.00 C ATOM 507 C GLU A 82 -0.812 7.259 -18.892 1.00 0.00 C ATOM 508 O GLU A 82 -1.401 7.763 -19.830 1.00 0.00 O ATOM 509 CB GLU A 82 -1.252 4.920 -19.736 1.00 0.00 C ATOM 510 CG GLU A 82 -2.598 4.874 -19.003 1.00 0.00 C ATOM 511 CD GLU A 82 -3.662 4.281 -19.929 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.754 3.066 -19.993 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.369 5.052 -20.558 1.00 0.00 O ATOM 0 H GLU A 82 -1.043 5.106 -17.119 1.00 0.00 H new ATOM 0 HA GLU A 82 0.692 5.885 -19.482 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.394 5.292 -20.751 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.840 3.914 -19.820 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.511 4.272 -18.098 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.889 5.877 -18.692 1.00 0.00 H new ATOM 520 N THR A 83 -0.615 7.914 -17.774 1.00 0.00 N ATOM 521 CA THR A 83 -1.113 9.314 -17.624 1.00 0.00 C ATOM 522 C THR A 83 -0.069 10.172 -16.906 1.00 0.00 C ATOM 523 O THR A 83 0.165 10.016 -15.721 1.00 0.00 O ATOM 524 CB THR A 83 -2.383 9.194 -16.780 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.279 8.282 -17.402 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.051 10.565 -16.659 1.00 0.00 C ATOM 0 H THR A 83 -0.130 7.538 -16.959 1.00 0.00 H new ATOM 0 HA THR A 83 -1.307 9.789 -18.586 1.00 0.00 H new ATOM 0 HB THR A 83 -2.125 8.830 -15.786 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.093 8.203 -16.862 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.956 10.477 -16.057 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.364 11.264 -16.181 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.310 10.932 -17.652 1.00 0.00 H new ATOM 534 N HIS A 84 0.558 11.075 -17.615 1.00 0.00 N ATOM 535 CA HIS A 84 1.591 11.950 -16.982 1.00 0.00 C ATOM 536 C HIS A 84 0.920 13.108 -16.238 1.00 0.00 C ATOM 537 O HIS A 84 0.051 13.775 -16.768 1.00 0.00 O ATOM 538 CB HIS A 84 2.435 12.475 -18.143 1.00 0.00 C ATOM 539 CG HIS A 84 3.858 12.652 -17.690 1.00 0.00 C ATOM 540 ND1 HIS A 84 4.930 12.541 -18.560 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.401 12.931 -16.460 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.053 12.750 -17.850 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.788 12.993 -16.564 1.00 0.00 N ATOM 0 H HIS A 84 0.399 11.245 -18.608 1.00 0.00 H new ATOM 0 HA HIS A 84 2.195 11.412 -16.252 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.393 11.779 -18.981 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.034 13.425 -18.497 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.838 13.080 -15.550 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.048 12.724 -18.269 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.458 13.183 -15.818 1.00 0.00 H new ATOM 551 N LYS A 85 1.320 13.349 -15.015 1.00 0.00 N ATOM 552 CA LYS A 85 0.712 14.463 -14.228 1.00 0.00 C ATOM 553 C LYS A 85 1.415 15.785 -14.552 1.00 0.00 C ATOM 554 O LYS A 85 2.222 15.861 -15.458 1.00 0.00 O ATOM 555 CB LYS A 85 0.934 14.081 -12.764 1.00 0.00 C ATOM 556 CG LYS A 85 -0.113 13.050 -12.340 1.00 0.00 C ATOM 557 CD LYS A 85 -1.335 13.769 -11.768 1.00 0.00 C ATOM 558 CE LYS A 85 -1.093 14.093 -10.292 1.00 0.00 C ATOM 559 NZ LYS A 85 -2.033 15.207 -9.984 1.00 0.00 N ATOM 0 H LYS A 85 2.043 12.821 -14.527 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.345 14.602 -14.457 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.936 13.673 -12.632 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.865 14.966 -12.132 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.404 12.439 -13.195 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.307 12.375 -11.594 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.525 14.686 -12.326 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.221 13.143 -11.873 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.287 13.226 -9.660 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -0.059 14.389 -10.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -1.926 15.486 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.820 16.020 -10.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.010 14.894 -10.153 1.00 0.00 H new ATOM 573 N ASP A 86 1.111 16.823 -13.815 1.00 0.00 N ATOM 574 CA ASP A 86 1.756 18.146 -14.071 1.00 0.00 C ATOM 575 C ASP A 86 2.649 18.540 -12.890 1.00 0.00 C ATOM 576 O ASP A 86 3.656 19.201 -13.056 1.00 0.00 O ATOM 577 CB ASP A 86 0.597 19.137 -14.231 1.00 0.00 C ATOM 578 CG ASP A 86 -0.269 19.143 -12.968 1.00 0.00 C ATOM 579 OD1 ASP A 86 -1.201 18.358 -12.908 1.00 0.00 O ATOM 580 OD2 ASP A 86 0.016 19.932 -12.082 1.00 0.00 O ATOM 0 H ASP A 86 0.442 16.811 -13.045 1.00 0.00 H new ATOM 0 HA ASP A 86 2.394 18.127 -14.955 1.00 0.00 H new ATOM 0 HB2 ASP A 86 0.987 20.137 -14.419 1.00 0.00 H new ATOM 0 HB3 ASP A 86 -0.009 18.864 -15.095 1.00 0.00 H new ATOM 585 N ASP A 87 2.283 18.136 -11.700 1.00 0.00 N ATOM 586 CA ASP A 87 3.104 18.480 -10.500 1.00 0.00 C ATOM 587 C ASP A 87 4.220 17.450 -10.309 1.00 0.00 C ATOM 588 O ASP A 87 4.052 16.461 -9.621 1.00 0.00 O ATOM 589 CB ASP A 87 2.125 18.435 -9.326 1.00 0.00 C ATOM 590 CG ASP A 87 2.486 19.529 -8.319 1.00 0.00 C ATOM 591 OD1 ASP A 87 2.400 20.691 -8.681 1.00 0.00 O ATOM 592 OD2 ASP A 87 2.841 19.186 -7.204 1.00 0.00 O ATOM 0 H ASP A 87 1.449 17.581 -11.508 1.00 0.00 H new ATOM 0 HA ASP A 87 3.585 19.454 -10.593 1.00 0.00 H new ATOM 0 HB2 ASP A 87 1.105 18.577 -9.683 1.00 0.00 H new ATOM 0 HB3 ASP A 87 2.161 17.457 -8.846 1.00 0.00 H new ATOM 597 N GLY A 88 5.358 17.679 -10.914 1.00 0.00 N ATOM 598 CA GLY A 88 6.493 16.719 -10.774 1.00 0.00 C ATOM 599 C GLY A 88 7.817 17.482 -10.821 1.00 0.00 C ATOM 600 O GLY A 88 8.007 18.456 -10.117 1.00 0.00 O ATOM 0 H GLY A 88 5.550 18.492 -11.500 1.00 0.00 H new ATOM 0 HA2 GLY A 88 6.408 16.174 -9.834 1.00 0.00 H new ATOM 0 HA3 GLY A 88 6.459 15.980 -11.574 1.00 0.00 H new ATOM 604 N SER A 89 8.733 17.046 -11.648 1.00 0.00 N ATOM 605 CA SER A 89 10.052 17.740 -11.749 1.00 0.00 C ATOM 606 C SER A 89 10.234 18.328 -13.151 1.00 0.00 C ATOM 607 O SER A 89 9.417 18.124 -14.029 1.00 0.00 O ATOM 608 CB SER A 89 11.093 16.654 -11.483 1.00 0.00 C ATOM 609 OG SER A 89 12.392 17.229 -11.523 1.00 0.00 O ATOM 0 H SER A 89 8.624 16.237 -12.259 1.00 0.00 H new ATOM 0 HA SER A 89 10.138 18.567 -11.045 1.00 0.00 H new ATOM 0 HB2 SER A 89 10.916 16.195 -10.511 1.00 0.00 H new ATOM 0 HB3 SER A 89 11.009 15.864 -12.229 1.00 0.00 H new ATOM 0 HG SER A 89 13.062 16.535 -11.351 1.00 0.00 H new ATOM 615 N ALA A 90 11.302 19.055 -13.364 1.00 0.00 N ATOM 616 CA ALA A 90 11.547 19.660 -14.707 1.00 0.00 C ATOM 617 C ALA A 90 12.742 18.982 -15.383 1.00 0.00 C ATOM 618 O ALA A 90 13.057 19.358 -16.500 1.00 0.00 O ATOM 619 CB ALA A 90 11.854 21.131 -14.427 1.00 0.00 C ATOM 620 OXT ALA A 90 13.319 18.098 -14.772 1.00 0.00 O ATOM 0 H ALA A 90 12.016 19.255 -12.664 1.00 0.00 H new ATOM 0 HA ALA A 90 10.695 19.541 -15.376 1.00 0.00 H new ATOM 0 HB1 ALA A 90 12.046 21.648 -15.367 1.00 0.00 H new ATOM 0 HB2 ALA A 90 11.002 21.592 -13.927 1.00 0.00 H new ATOM 0 HB3 ALA A 90 12.733 21.204 -13.786 1.00 0.00 H new TER 626 ALA A 90