USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 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 X(o=0,f=0) USER MOD Single : A 45 SER OG : rot 31:sc= 0.0896 USER MOD Single : A 49 GLN : amide:sc= -1.71 X(o=-1.7,f=-1.9) USER MOD Single : A 52 SER OG : rot -55:sc= 1.02 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) USER MOD Single : A 57 ASN : amide:sc= -2.08 K(o=-2.1,f=-2.9!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ -145:sc= -0.0288 (180deg=-0.417) USER MOD Single : A 64 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.05) USER MOD Single : A 66 GLN : amide:sc= -0.0365 X(o=-0.036,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= -0.434 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0224 USER MOD Single : A 84 HIS : no HD1:sc= -3.36 K(o=-3.4,f=-4.1!) USER MOD Single : A 85 LYS NZ :NH3+ 165:sc= -1.43 (180deg=-2.3) USER MOD Single : A 89 SER OG : rot 33:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -9.259 -17.059 -10.621 1.00 0.00 N ATOM 2 CA SER A 45 -8.321 -16.780 -11.746 1.00 0.00 C ATOM 3 C SER A 45 -7.089 -16.029 -11.234 1.00 0.00 C ATOM 4 O SER A 45 -6.685 -15.027 -11.794 1.00 0.00 O ATOM 5 CB SER A 45 -9.116 -15.907 -12.716 1.00 0.00 C ATOM 6 OG SER A 45 -10.188 -16.666 -13.260 1.00 0.00 O ATOM 0 HA SER A 45 -7.961 -17.693 -12.220 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.503 -15.028 -12.199 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.468 -15.547 -13.515 1.00 0.00 H new ATOM 0 HG SER A 45 -10.491 -17.324 -12.600 1.00 0.00 H new ATOM 14 N ASP A 46 -6.490 -16.511 -10.173 1.00 0.00 N ATOM 15 CA ASP A 46 -5.282 -15.832 -9.616 1.00 0.00 C ATOM 16 C ASP A 46 -4.012 -16.425 -10.232 1.00 0.00 C ATOM 17 O ASP A 46 -3.075 -16.767 -9.534 1.00 0.00 O ATOM 18 CB ASP A 46 -5.330 -16.110 -8.113 1.00 0.00 C ATOM 19 CG ASP A 46 -6.591 -15.482 -7.517 1.00 0.00 C ATOM 20 OD1 ASP A 46 -7.671 -15.834 -7.963 1.00 0.00 O ATOM 21 OD2 ASP A 46 -6.456 -14.661 -6.626 1.00 0.00 O ATOM 0 H ASP A 46 -6.787 -17.347 -9.669 1.00 0.00 H new ATOM 0 HA ASP A 46 -5.271 -14.764 -9.833 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -5.325 -17.185 -7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -4.443 -15.701 -7.628 1.00 0.00 H new ATOM 26 N GLY A 47 -3.976 -16.548 -11.535 1.00 0.00 N ATOM 27 CA GLY A 47 -2.771 -17.117 -12.207 1.00 0.00 C ATOM 28 C GLY A 47 -1.645 -16.083 -12.199 1.00 0.00 C ATOM 29 O GLY A 47 -0.999 -15.864 -11.190 1.00 0.00 O ATOM 0 H GLY A 47 -4.733 -16.278 -12.163 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.450 -18.024 -11.694 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.012 -17.399 -13.232 1.00 0.00 H new ATOM 33 N ASP A 48 -1.405 -15.445 -13.316 1.00 0.00 N ATOM 34 CA ASP A 48 -0.321 -14.421 -13.384 1.00 0.00 C ATOM 35 C ASP A 48 -0.753 -13.251 -14.273 1.00 0.00 C ATOM 36 O ASP A 48 -0.874 -13.386 -15.475 1.00 0.00 O ATOM 37 CB ASP A 48 0.874 -15.149 -14.001 1.00 0.00 C ATOM 38 CG ASP A 48 2.168 -14.636 -13.367 1.00 0.00 C ATOM 39 OD1 ASP A 48 2.686 -13.642 -13.847 1.00 0.00 O ATOM 40 OD2 ASP A 48 2.619 -15.247 -12.412 1.00 0.00 O ATOM 0 H ASP A 48 -1.916 -15.590 -14.187 1.00 0.00 H new ATOM 0 HA ASP A 48 -0.084 -14.005 -12.405 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.780 -16.223 -13.842 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.895 -14.986 -15.079 1.00 0.00 H new ATOM 45 N GLN A 49 -0.985 -12.105 -13.685 1.00 0.00 N ATOM 46 CA GLN A 49 -1.410 -10.917 -14.486 1.00 0.00 C ATOM 47 C GLN A 49 -0.184 -10.129 -14.953 1.00 0.00 C ATOM 48 O GLN A 49 -0.189 -9.526 -16.010 1.00 0.00 O ATOM 49 CB GLN A 49 -2.256 -10.078 -13.530 1.00 0.00 C ATOM 50 CG GLN A 49 -3.557 -10.819 -13.213 1.00 0.00 C ATOM 51 CD GLN A 49 -3.316 -11.809 -12.072 1.00 0.00 C ATOM 52 OE1 GLN A 49 -3.627 -12.978 -12.190 1.00 0.00 O ATOM 53 NE2 GLN A 49 -2.767 -11.390 -10.965 1.00 0.00 N ATOM 0 H GLN A 49 -0.898 -11.940 -12.682 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.965 -11.198 -15.381 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.702 -9.885 -12.611 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.477 -9.109 -13.978 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.334 -10.108 -12.933 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.912 -11.347 -14.098 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.506 -10.409 -10.865 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.599 -12.043 -10.200 1.00 0.00 H new ATOM 62 N CYS A 50 0.865 -10.129 -14.170 1.00 0.00 N ATOM 63 CA CYS A 50 2.099 -9.381 -14.559 1.00 0.00 C ATOM 64 C CYS A 50 3.074 -10.312 -15.286 1.00 0.00 C ATOM 65 O CYS A 50 4.243 -10.378 -14.958 1.00 0.00 O ATOM 66 CB CYS A 50 2.702 -8.899 -13.239 1.00 0.00 C ATOM 67 SG CYS A 50 1.560 -7.742 -12.441 1.00 0.00 S ATOM 0 H CYS A 50 0.920 -10.616 -13.276 1.00 0.00 H new ATOM 0 HA CYS A 50 1.885 -8.554 -15.236 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.894 -9.748 -12.583 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.661 -8.413 -13.421 1.00 0.00 H new ATOM 72 N ALA A 51 2.596 -11.032 -16.268 1.00 0.00 N ATOM 73 CA ALA A 51 3.485 -11.966 -17.022 1.00 0.00 C ATOM 74 C ALA A 51 4.120 -11.254 -18.220 1.00 0.00 C ATOM 75 O ALA A 51 5.223 -11.572 -18.624 1.00 0.00 O ATOM 76 CB ALA A 51 2.565 -13.092 -17.496 1.00 0.00 C ATOM 0 H ALA A 51 1.625 -11.013 -16.581 1.00 0.00 H new ATOM 0 HA ALA A 51 4.305 -12.337 -16.406 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.145 -13.822 -18.060 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.111 -13.578 -16.633 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.783 -12.679 -18.133 1.00 0.00 H new ATOM 82 N SER A 52 3.432 -10.297 -18.791 1.00 0.00 N ATOM 83 CA SER A 52 3.993 -9.564 -19.967 1.00 0.00 C ATOM 84 C SER A 52 4.216 -8.086 -19.628 1.00 0.00 C ATOM 85 O SER A 52 4.229 -7.239 -20.499 1.00 0.00 O ATOM 86 CB SER A 52 2.935 -9.707 -21.059 1.00 0.00 C ATOM 87 OG SER A 52 3.260 -8.847 -22.143 1.00 0.00 O ATOM 0 H SER A 52 2.505 -9.992 -18.493 1.00 0.00 H new ATOM 0 HA SER A 52 4.960 -9.963 -20.274 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.887 -10.741 -21.402 1.00 0.00 H new ATOM 0 HB3 SER A 52 1.951 -9.456 -20.663 1.00 0.00 H new ATOM 0 HG SER A 52 3.363 -7.930 -21.813 1.00 0.00 H new ATOM 93 N SER A 53 4.395 -7.770 -18.365 1.00 0.00 N ATOM 94 CA SER A 53 4.623 -6.344 -17.955 1.00 0.00 C ATOM 95 C SER A 53 3.539 -5.421 -18.546 1.00 0.00 C ATOM 96 O SER A 53 3.808 -4.661 -19.455 1.00 0.00 O ATOM 97 CB SER A 53 6.003 -5.982 -18.511 1.00 0.00 C ATOM 98 OG SER A 53 6.936 -6.992 -18.147 1.00 0.00 O ATOM 0 H SER A 53 4.393 -8.441 -17.597 1.00 0.00 H new ATOM 0 HA SER A 53 4.574 -6.222 -16.873 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.957 -5.887 -19.596 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.324 -5.016 -18.120 1.00 0.00 H new ATOM 0 HG SER A 53 7.820 -6.764 -18.503 1.00 0.00 H new ATOM 104 N PRO A 54 2.339 -5.512 -18.011 1.00 0.00 N ATOM 105 CA PRO A 54 1.227 -4.664 -18.511 1.00 0.00 C ATOM 106 C PRO A 54 1.423 -3.207 -18.079 1.00 0.00 C ATOM 107 O PRO A 54 0.951 -2.292 -18.726 1.00 0.00 O ATOM 108 CB PRO A 54 -0.011 -5.263 -17.849 1.00 0.00 C ATOM 109 CG PRO A 54 0.497 -5.941 -16.618 1.00 0.00 C ATOM 110 CD PRO A 54 1.904 -6.392 -16.913 1.00 0.00 C ATOM 0 HA PRO A 54 1.159 -4.651 -19.599 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.739 -4.490 -17.602 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.509 -5.970 -18.512 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.481 -5.259 -15.768 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.134 -6.791 -16.357 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.548 -6.288 -16.040 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.933 -7.441 -17.207 1.00 0.00 H new ATOM 118 N CYS A 55 2.116 -2.987 -16.988 1.00 0.00 N ATOM 119 CA CYS A 55 2.343 -1.587 -16.507 1.00 0.00 C ATOM 120 C CYS A 55 3.112 -0.787 -17.563 1.00 0.00 C ATOM 121 O CYS A 55 3.723 -1.349 -18.453 1.00 0.00 O ATOM 122 CB CYS A 55 3.179 -1.721 -15.229 1.00 0.00 C ATOM 123 SG CYS A 55 2.282 -2.708 -14.000 1.00 0.00 S ATOM 0 H CYS A 55 2.534 -3.716 -16.410 1.00 0.00 H new ATOM 0 HA CYS A 55 1.405 -1.063 -16.322 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.135 -2.192 -15.458 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.399 -0.733 -14.824 1.00 0.00 H new ATOM 128 N GLN A 56 3.085 0.519 -17.471 1.00 0.00 N ATOM 129 CA GLN A 56 3.811 1.362 -18.468 1.00 0.00 C ATOM 130 C GLN A 56 4.646 2.434 -17.760 1.00 0.00 C ATOM 131 O GLN A 56 4.628 2.550 -16.550 1.00 0.00 O ATOM 132 CB GLN A 56 2.712 2.007 -19.312 1.00 0.00 C ATOM 133 CG GLN A 56 3.282 2.415 -20.672 1.00 0.00 C ATOM 134 CD GLN A 56 2.211 2.239 -21.750 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.435 1.577 -22.744 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.047 2.809 -21.595 1.00 0.00 N ATOM 0 H GLN A 56 2.590 1.038 -16.746 1.00 0.00 H new ATOM 0 HA GLN A 56 4.503 0.777 -19.074 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.886 1.309 -19.447 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.310 2.880 -18.798 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.615 3.452 -20.642 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.155 1.807 -20.909 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.858 3.365 -20.761 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.326 2.699 -22.308 1.00 0.00 H new ATOM 145 N ASN A 57 5.377 3.222 -18.513 1.00 0.00 N ATOM 146 CA ASN A 57 6.224 4.302 -17.908 1.00 0.00 C ATOM 147 C ASN A 57 7.133 3.739 -16.807 1.00 0.00 C ATOM 148 O ASN A 57 7.301 4.342 -15.763 1.00 0.00 O ATOM 149 CB ASN A 57 5.236 5.316 -17.324 1.00 0.00 C ATOM 150 CG ASN A 57 4.706 6.213 -18.443 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.377 6.432 -19.431 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.521 6.747 -18.329 1.00 0.00 N ATOM 0 H ASN A 57 5.424 3.163 -19.530 1.00 0.00 H new ATOM 0 HA ASN A 57 6.882 4.755 -18.649 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.410 4.797 -16.838 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.727 5.920 -16.561 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.159 7.348 -19.069 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.957 6.564 -17.499 1.00 0.00 H new ATOM 159 N GLY A 58 7.720 2.592 -17.038 1.00 0.00 N ATOM 160 CA GLY A 58 8.623 1.985 -16.014 1.00 0.00 C ATOM 161 C GLY A 58 7.841 1.704 -14.730 1.00 0.00 C ATOM 162 O GLY A 58 8.363 1.827 -13.638 1.00 0.00 O ATOM 0 H GLY A 58 7.612 2.048 -17.894 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.052 1.060 -16.398 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.454 2.659 -15.804 1.00 0.00 H new ATOM 166 N GLY A 59 6.594 1.326 -14.853 1.00 0.00 N ATOM 167 CA GLY A 59 5.772 1.034 -13.642 1.00 0.00 C ATOM 168 C GLY A 59 6.011 -0.411 -13.201 1.00 0.00 C ATOM 169 O GLY A 59 6.214 -1.291 -14.016 1.00 0.00 O ATOM 0 H GLY A 59 6.109 1.207 -15.743 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.035 1.720 -12.837 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.715 1.189 -13.860 1.00 0.00 H new ATOM 173 N SER A 60 5.988 -0.660 -11.915 1.00 0.00 N ATOM 174 CA SER A 60 6.213 -2.050 -11.413 1.00 0.00 C ATOM 175 C SER A 60 4.879 -2.795 -11.316 1.00 0.00 C ATOM 176 O SER A 60 3.924 -2.301 -10.748 1.00 0.00 O ATOM 177 CB SER A 60 6.837 -1.875 -10.029 1.00 0.00 C ATOM 178 OG SER A 60 7.892 -2.816 -9.868 1.00 0.00 O ATOM 0 H SER A 60 5.823 0.040 -11.191 1.00 0.00 H new ATOM 0 HA SER A 60 6.854 -2.633 -12.075 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.218 -0.860 -9.915 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.083 -2.021 -9.256 1.00 0.00 H new ATOM 0 HG SER A 60 8.296 -2.706 -8.982 1.00 0.00 H new ATOM 184 N CYS A 61 4.810 -3.979 -11.870 1.00 0.00 N ATOM 185 CA CYS A 61 3.538 -4.762 -11.820 1.00 0.00 C ATOM 186 C CYS A 61 3.557 -5.743 -10.645 1.00 0.00 C ATOM 187 O CYS A 61 4.545 -6.407 -10.396 1.00 0.00 O ATOM 188 CB CYS A 61 3.489 -5.522 -13.146 1.00 0.00 C ATOM 189 SG CYS A 61 1.783 -6.027 -13.484 1.00 0.00 S ATOM 0 H CYS A 61 5.581 -4.438 -12.355 1.00 0.00 H new ATOM 0 HA CYS A 61 2.668 -4.120 -11.681 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.860 -4.891 -13.954 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.137 -6.397 -13.101 1.00 0.00 H new ATOM 194 N LYS A 62 2.467 -5.838 -9.927 1.00 0.00 N ATOM 195 CA LYS A 62 2.405 -6.778 -8.768 1.00 0.00 C ATOM 196 C LYS A 62 1.067 -7.524 -8.768 1.00 0.00 C ATOM 197 O LYS A 62 0.018 -6.931 -8.933 1.00 0.00 O ATOM 198 CB LYS A 62 2.525 -5.887 -7.529 1.00 0.00 C ATOM 199 CG LYS A 62 3.952 -5.957 -6.980 1.00 0.00 C ATOM 200 CD LYS A 62 3.924 -5.789 -5.460 1.00 0.00 C ATOM 201 CE LYS A 62 5.356 -5.701 -4.928 1.00 0.00 C ATOM 202 NZ LYS A 62 5.901 -7.082 -5.062 1.00 0.00 N ATOM 0 H LYS A 62 1.615 -5.303 -10.094 1.00 0.00 H new ATOM 0 HA LYS A 62 3.190 -7.533 -8.803 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.273 -4.858 -7.784 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.816 -6.210 -6.767 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.407 -6.912 -7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.565 -5.177 -7.431 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.370 -4.889 -5.193 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.405 -6.630 -5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.947 -4.986 -5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.372 -5.369 -3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.543 -7.280 -4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.118 -7.767 -5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.423 -7.164 -5.958 1.00 0.00 H new ATOM 216 N ASP A 63 1.101 -8.819 -8.586 1.00 0.00 N ATOM 217 CA ASP A 63 -0.169 -9.611 -8.574 1.00 0.00 C ATOM 218 C ASP A 63 -0.940 -9.354 -7.275 1.00 0.00 C ATOM 219 O ASP A 63 -0.371 -9.340 -6.199 1.00 0.00 O ATOM 220 CB ASP A 63 0.266 -11.079 -8.671 1.00 0.00 C ATOM 221 CG ASP A 63 1.177 -11.436 -7.490 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.336 -11.056 -7.527 1.00 0.00 O ATOM 223 OD2 ASP A 63 0.699 -12.083 -6.574 1.00 0.00 O ATOM 0 H ASP A 63 1.952 -9.363 -8.445 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.833 -9.337 -9.394 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.610 -11.727 -8.674 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.791 -11.250 -9.611 1.00 0.00 H new ATOM 228 N GLN A 64 -2.230 -9.147 -7.370 1.00 0.00 N ATOM 229 CA GLN A 64 -3.043 -8.885 -6.145 1.00 0.00 C ATOM 230 C GLN A 64 -4.272 -9.802 -6.113 1.00 0.00 C ATOM 231 O GLN A 64 -5.398 -9.346 -6.131 1.00 0.00 O ATOM 232 CB GLN A 64 -3.465 -7.418 -6.257 1.00 0.00 C ATOM 233 CG GLN A 64 -2.307 -6.519 -5.820 1.00 0.00 C ATOM 234 CD GLN A 64 -2.284 -6.423 -4.294 1.00 0.00 C ATOM 235 OE1 GLN A 64 -1.276 -6.692 -3.672 1.00 0.00 O ATOM 236 NE2 GLN A 64 -3.361 -6.049 -3.659 1.00 0.00 N ATOM 0 H GLN A 64 -2.755 -9.148 -8.245 1.00 0.00 H new ATOM 0 HA GLN A 64 -2.484 -9.079 -5.230 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.750 -7.188 -7.284 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.339 -7.231 -5.634 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.362 -6.922 -6.184 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.419 -5.526 -6.256 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -4.208 -5.823 -4.181 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.356 -5.983 -2.641 1.00 0.00 H new ATOM 245 N LEU A 65 -4.058 -11.096 -6.056 1.00 0.00 N ATOM 246 CA LEU A 65 -5.200 -12.069 -6.014 1.00 0.00 C ATOM 247 C LEU A 65 -6.167 -11.835 -7.182 1.00 0.00 C ATOM 248 O LEU A 65 -6.991 -10.941 -7.149 1.00 0.00 O ATOM 249 CB LEU A 65 -5.905 -11.821 -4.676 1.00 0.00 C ATOM 250 CG LEU A 65 -5.339 -12.769 -3.618 1.00 0.00 C ATOM 251 CD1 LEU A 65 -4.132 -12.118 -2.941 1.00 0.00 C ATOM 252 CD2 LEU A 65 -6.415 -13.060 -2.569 1.00 0.00 C ATOM 0 H LEU A 65 -3.133 -11.524 -6.037 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.848 -13.097 -6.103 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.764 -10.786 -4.365 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.978 -11.978 -4.784 1.00 0.00 H new ATOM 0 HG LEU A 65 -5.030 -13.700 -4.093 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.729 -12.794 -2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.366 -11.908 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.440 -11.187 -2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.014 -13.736 -1.814 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -6.723 -12.128 -2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.276 -13.524 -3.050 1.00 0.00 H new ATOM 264 N GLN A 66 -6.074 -12.641 -8.214 1.00 0.00 N ATOM 265 CA GLN A 66 -6.984 -12.487 -9.398 1.00 0.00 C ATOM 266 C GLN A 66 -6.942 -11.051 -9.934 1.00 0.00 C ATOM 267 O GLN A 66 -7.894 -10.571 -10.521 1.00 0.00 O ATOM 268 CB GLN A 66 -8.387 -12.827 -8.882 1.00 0.00 C ATOM 269 CG GLN A 66 -9.317 -13.092 -10.067 1.00 0.00 C ATOM 270 CD GLN A 66 -10.732 -12.622 -9.722 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.376 -11.963 -10.513 1.00 0.00 O ATOM 272 NE2 GLN A 66 -11.245 -12.935 -8.563 1.00 0.00 N ATOM 0 H GLN A 66 -5.402 -13.405 -8.288 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.685 -13.136 -10.221 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.346 -13.704 -8.236 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.773 -12.005 -8.280 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -8.954 -12.568 -10.952 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.324 -14.155 -10.306 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.704 -13.489 -7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.187 -12.626 -8.322 1.00 0.00 H new ATOM 281 N SER A 67 -5.844 -10.369 -9.734 1.00 0.00 N ATOM 282 CA SER A 67 -5.726 -8.965 -10.226 1.00 0.00 C ATOM 283 C SER A 67 -4.271 -8.500 -10.138 1.00 0.00 C ATOM 284 O SER A 67 -3.407 -9.226 -9.681 1.00 0.00 O ATOM 285 CB SER A 67 -6.610 -8.140 -9.292 1.00 0.00 C ATOM 286 OG SER A 67 -6.395 -6.758 -9.541 1.00 0.00 O ATOM 0 H SER A 67 -5.021 -10.726 -9.249 1.00 0.00 H new ATOM 0 HA SER A 67 -6.032 -8.864 -11.267 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.659 -8.391 -9.450 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.379 -8.374 -8.253 1.00 0.00 H new ATOM 0 HG SER A 67 -6.962 -6.226 -8.944 1.00 0.00 H new ATOM 292 N TYR A 68 -3.994 -7.297 -10.573 1.00 0.00 N ATOM 293 CA TYR A 68 -2.594 -6.780 -10.516 1.00 0.00 C ATOM 294 C TYR A 68 -2.581 -5.317 -10.065 1.00 0.00 C ATOM 295 O TYR A 68 -3.613 -4.686 -9.937 1.00 0.00 O ATOM 296 CB TYR A 68 -2.049 -6.909 -11.945 1.00 0.00 C ATOM 297 CG TYR A 68 -2.918 -6.129 -12.907 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.661 -4.772 -13.139 1.00 0.00 C ATOM 299 CD2 TYR A 68 -3.978 -6.762 -13.566 1.00 0.00 C ATOM 300 CE1 TYR A 68 -3.464 -4.049 -14.028 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.782 -6.039 -14.456 1.00 0.00 C ATOM 302 CZ TYR A 68 -4.526 -4.683 -14.686 1.00 0.00 C ATOM 303 OH TYR A 68 -5.317 -3.969 -15.564 1.00 0.00 O ATOM 0 H TYR A 68 -4.678 -6.650 -10.966 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.987 -7.336 -9.802 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.025 -6.539 -11.986 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.021 -7.958 -12.238 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -1.843 -4.283 -12.631 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -4.176 -7.809 -13.388 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -3.265 -3.003 -14.207 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.600 -6.528 -14.965 1.00 0.00 H new ATOM 0 HH TYR A 68 -6.007 -4.558 -15.935 1.00 0.00 H new ATOM 313 N ILE A 69 -1.413 -4.779 -9.834 1.00 0.00 N ATOM 314 CA ILE A 69 -1.304 -3.357 -9.399 1.00 0.00 C ATOM 315 C ILE A 69 -0.011 -2.751 -9.953 1.00 0.00 C ATOM 316 O ILE A 69 1.075 -3.217 -9.657 1.00 0.00 O ATOM 317 CB ILE A 69 -1.285 -3.407 -7.866 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.194 -1.983 -7.310 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.085 -4.228 -7.377 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.793 -1.945 -5.903 1.00 0.00 C ATOM 0 H ILE A 69 -0.523 -5.268 -9.929 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.125 -2.738 -9.761 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.202 -3.880 -7.515 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.154 -1.658 -7.283 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.727 -1.292 -7.963 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.083 -4.256 -6.287 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.156 -5.244 -7.766 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.838 -3.769 -7.730 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.728 -0.931 -5.507 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.838 -2.252 -5.944 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.240 -2.624 -5.254 1.00 0.00 H new ATOM 332 N CYS A 70 -0.121 -1.729 -10.761 1.00 0.00 N ATOM 333 CA CYS A 70 1.099 -1.102 -11.347 1.00 0.00 C ATOM 334 C CYS A 70 1.619 0.015 -10.440 1.00 0.00 C ATOM 335 O CYS A 70 0.867 0.851 -9.974 1.00 0.00 O ATOM 336 CB CYS A 70 0.648 -0.523 -12.688 1.00 0.00 C ATOM 337 SG CYS A 70 0.454 -1.857 -13.896 1.00 0.00 S ATOM 0 H CYS A 70 -1.004 -1.302 -11.040 1.00 0.00 H new ATOM 0 HA CYS A 70 1.909 -1.823 -11.461 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.295 0.010 -12.566 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.379 0.201 -13.046 1.00 0.00 H new ATOM 342 N PHE A 71 2.904 0.039 -10.201 1.00 0.00 N ATOM 343 CA PHE A 71 3.493 1.105 -9.340 1.00 0.00 C ATOM 344 C PHE A 71 4.088 2.199 -10.227 1.00 0.00 C ATOM 345 O PHE A 71 5.223 2.114 -10.656 1.00 0.00 O ATOM 346 CB PHE A 71 4.589 0.409 -8.533 1.00 0.00 C ATOM 347 CG PHE A 71 3.968 -0.333 -7.374 1.00 0.00 C ATOM 348 CD1 PHE A 71 3.700 0.339 -6.176 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.659 -1.692 -7.498 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.123 -0.348 -5.102 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.083 -2.380 -6.424 1.00 0.00 C ATOM 352 CZ PHE A 71 2.814 -1.708 -5.225 1.00 0.00 C ATOM 0 H PHE A 71 3.574 -0.638 -10.567 1.00 0.00 H new ATOM 0 HA PHE A 71 2.757 1.575 -8.688 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.139 -0.284 -9.169 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.307 1.143 -8.166 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.939 1.388 -6.080 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.865 -2.210 -8.423 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.916 0.171 -4.178 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.846 -3.429 -6.520 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.369 -2.238 -4.396 1.00 0.00 H new ATOM 362 N CYS A 72 3.318 3.217 -10.519 1.00 0.00 N ATOM 363 CA CYS A 72 3.820 4.317 -11.398 1.00 0.00 C ATOM 364 C CYS A 72 4.840 5.176 -10.648 1.00 0.00 C ATOM 365 O CYS A 72 5.036 5.027 -9.457 1.00 0.00 O ATOM 366 CB CYS A 72 2.588 5.160 -11.760 1.00 0.00 C ATOM 367 SG CYS A 72 1.291 4.129 -12.511 1.00 0.00 S ATOM 0 H CYS A 72 2.361 3.334 -10.186 1.00 0.00 H new ATOM 0 HA CYS A 72 4.316 3.923 -12.285 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.199 5.645 -10.865 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.875 5.951 -12.452 1.00 0.00 H new ATOM 372 N LEU A 73 5.481 6.078 -11.344 1.00 0.00 N ATOM 373 CA LEU A 73 6.488 6.966 -10.690 1.00 0.00 C ATOM 374 C LEU A 73 5.764 8.075 -9.910 1.00 0.00 C ATOM 375 O LEU A 73 4.570 8.247 -10.068 1.00 0.00 O ATOM 376 CB LEU A 73 7.304 7.559 -11.850 1.00 0.00 C ATOM 377 CG LEU A 73 8.417 6.590 -12.284 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.366 6.311 -11.116 1.00 0.00 C ATOM 379 CD2 LEU A 73 7.800 5.272 -12.763 1.00 0.00 C ATOM 0 H LEU A 73 5.350 6.239 -12.343 1.00 0.00 H new ATOM 0 HA LEU A 73 7.124 6.436 -9.981 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.647 7.767 -12.694 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.741 8.510 -11.545 1.00 0.00 H new ATOM 0 HG LEU A 73 8.979 7.048 -13.098 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.148 5.624 -11.439 1.00 0.00 H new ATOM 0 HD12 LEU A 73 9.818 7.245 -10.784 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.808 5.865 -10.293 1.00 0.00 H new ATOM 0 HD21 LEU A 73 8.593 4.589 -13.069 1.00 0.00 H new ATOM 0 HD22 LEU A 73 7.227 4.822 -11.952 1.00 0.00 H new ATOM 0 HD23 LEU A 73 7.141 5.465 -13.609 1.00 0.00 H new ATOM 391 N PRO A 74 6.496 8.802 -9.092 1.00 0.00 N ATOM 392 CA PRO A 74 5.868 9.894 -8.302 1.00 0.00 C ATOM 393 C PRO A 74 5.384 11.025 -9.219 1.00 0.00 C ATOM 394 O PRO A 74 4.627 11.882 -8.804 1.00 0.00 O ATOM 395 CB PRO A 74 6.992 10.364 -7.379 1.00 0.00 C ATOM 396 CG PRO A 74 8.250 9.970 -8.079 1.00 0.00 C ATOM 397 CD PRO A 74 7.941 8.700 -8.825 1.00 0.00 C ATOM 0 HA PRO A 74 4.985 9.569 -7.752 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.949 11.441 -7.220 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.921 9.894 -6.398 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.575 10.753 -8.764 1.00 0.00 H new ATOM 0 HG3 PRO A 74 9.059 9.814 -7.365 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.516 8.627 -9.748 1.00 0.00 H new ATOM 0 HD3 PRO A 74 8.178 7.817 -8.231 1.00 0.00 H new ATOM 405 N ALA A 75 5.802 11.030 -10.464 1.00 0.00 N ATOM 406 CA ALA A 75 5.352 12.098 -11.404 1.00 0.00 C ATOM 407 C ALA A 75 4.480 11.495 -12.512 1.00 0.00 C ATOM 408 O ALA A 75 4.373 12.041 -13.594 1.00 0.00 O ATOM 409 CB ALA A 75 6.640 12.676 -11.991 1.00 0.00 C ATOM 0 H ALA A 75 6.435 10.339 -10.866 1.00 0.00 H new ATOM 0 HA ALA A 75 4.752 12.860 -10.907 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.394 13.471 -12.695 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.256 13.080 -11.188 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.189 11.889 -12.509 1.00 0.00 H new ATOM 415 N PHE A 76 3.856 10.370 -12.249 1.00 0.00 N ATOM 416 CA PHE A 76 2.989 9.728 -13.284 1.00 0.00 C ATOM 417 C PHE A 76 1.641 9.327 -12.679 1.00 0.00 C ATOM 418 O PHE A 76 1.472 9.315 -11.473 1.00 0.00 O ATOM 419 CB PHE A 76 3.761 8.488 -13.735 1.00 0.00 C ATOM 420 CG PHE A 76 4.825 8.885 -14.729 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.984 9.536 -14.294 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.650 8.600 -16.089 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.971 9.902 -15.218 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.635 8.966 -17.012 1.00 0.00 C ATOM 425 CZ PHE A 76 6.795 9.616 -16.578 1.00 0.00 C ATOM 0 H PHE A 76 3.911 9.870 -11.361 1.00 0.00 H new ATOM 0 HA PHE A 76 2.775 10.402 -14.114 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.218 7.999 -12.874 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.079 7.767 -14.186 1.00 0.00 H new ATOM 0 HD1 PHE A 76 6.118 9.757 -13.245 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.755 8.098 -16.425 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.866 10.404 -14.882 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.500 8.747 -18.061 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.555 9.897 -17.292 1.00 0.00 H new ATOM 435 N GLU A 77 0.685 8.995 -13.509 1.00 0.00 N ATOM 436 CA GLU A 77 -0.657 8.590 -12.995 1.00 0.00 C ATOM 437 C GLU A 77 -1.316 7.599 -13.960 1.00 0.00 C ATOM 438 O GLU A 77 -0.800 7.325 -15.028 1.00 0.00 O ATOM 439 CB GLU A 77 -1.463 9.887 -12.925 1.00 0.00 C ATOM 440 CG GLU A 77 -2.372 9.859 -11.694 1.00 0.00 C ATOM 441 CD GLU A 77 -3.654 10.640 -11.987 1.00 0.00 C ATOM 442 OE1 GLU A 77 -3.562 11.667 -12.638 1.00 0.00 O ATOM 443 OE2 GLU A 77 -4.706 10.196 -11.557 1.00 0.00 O ATOM 0 H GLU A 77 0.777 8.987 -14.525 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.596 8.096 -12.025 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.790 10.743 -12.874 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.061 10.005 -13.829 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.613 8.829 -11.431 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -1.856 10.294 -10.838 1.00 0.00 H new ATOM 450 N GLY A 78 -2.451 7.062 -13.589 1.00 0.00 N ATOM 451 CA GLY A 78 -3.153 6.089 -14.479 1.00 0.00 C ATOM 452 C GLY A 78 -3.075 4.687 -13.872 1.00 0.00 C ATOM 453 O GLY A 78 -2.149 4.366 -13.149 1.00 0.00 O ATOM 0 H GLY A 78 -2.922 7.256 -12.706 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.195 6.383 -14.606 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.698 6.093 -15.469 1.00 0.00 H new ATOM 457 N ARG A 79 -4.039 3.851 -14.163 1.00 0.00 N ATOM 458 CA ARG A 79 -4.028 2.462 -13.607 1.00 0.00 C ATOM 459 C ARG A 79 -2.787 1.710 -14.096 1.00 0.00 C ATOM 460 O ARG A 79 -2.114 1.044 -13.332 1.00 0.00 O ATOM 461 CB ARG A 79 -5.300 1.800 -14.143 1.00 0.00 C ATOM 462 CG ARG A 79 -5.502 0.449 -13.454 1.00 0.00 C ATOM 463 CD ARG A 79 -6.052 0.672 -12.043 1.00 0.00 C ATOM 464 NE ARG A 79 -7.467 1.109 -12.245 1.00 0.00 N ATOM 465 CZ ARG A 79 -8.381 0.924 -11.314 1.00 0.00 C ATOM 466 NH1 ARG A 79 -8.054 0.553 -10.098 1.00 0.00 N ATOM 467 NH2 ARG A 79 -9.637 1.127 -11.604 1.00 0.00 N ATOM 0 H ARG A 79 -4.835 4.070 -14.762 1.00 0.00 H new ATOM 0 HA ARG A 79 -3.999 2.457 -12.517 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.161 2.444 -13.964 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.224 1.662 -15.222 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.192 -0.166 -14.032 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.557 -0.092 -13.406 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.002 -0.242 -11.451 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -5.477 1.429 -11.510 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.731 1.560 -13.121 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.074 0.402 -9.857 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.779 0.416 -9.394 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -9.902 1.425 -12.543 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.354 0.987 -10.892 1.00 0.00 H new ATOM 481 N ASN A 80 -2.481 1.819 -15.364 1.00 0.00 N ATOM 482 CA ASN A 80 -1.282 1.120 -15.915 1.00 0.00 C ATOM 483 C ASN A 80 -0.171 2.136 -16.196 1.00 0.00 C ATOM 484 O ASN A 80 0.640 1.955 -17.084 1.00 0.00 O ATOM 485 CB ASN A 80 -1.762 0.475 -17.216 1.00 0.00 C ATOM 486 CG ASN A 80 -2.548 -0.798 -16.895 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.760 -0.816 -16.982 1.00 0.00 O ATOM 488 ND2 ASN A 80 -1.906 -1.871 -16.524 1.00 0.00 N ATOM 0 H ASN A 80 -3.012 2.364 -16.043 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.875 0.382 -15.224 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.390 1.173 -17.770 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.910 0.238 -17.853 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.421 -2.724 -16.307 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -0.889 -1.857 -16.451 1.00 0.00 H new ATOM 495 N CYS A 81 -0.136 3.207 -15.441 1.00 0.00 N ATOM 496 CA CYS A 81 0.914 4.263 -15.643 1.00 0.00 C ATOM 497 C CYS A 81 0.872 4.783 -17.084 1.00 0.00 C ATOM 498 O CYS A 81 1.876 4.820 -17.770 1.00 0.00 O ATOM 499 CB CYS A 81 2.267 3.589 -15.355 1.00 0.00 C ATOM 500 SG CYS A 81 2.270 2.823 -13.708 1.00 0.00 S ATOM 0 H CYS A 81 -0.794 3.399 -14.686 1.00 0.00 H new ATOM 0 HA CYS A 81 0.751 5.116 -14.984 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.470 2.832 -16.113 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.067 4.327 -15.419 1.00 0.00 H new ATOM 505 N GLU A 82 -0.286 5.186 -17.543 1.00 0.00 N ATOM 506 CA GLU A 82 -0.404 5.708 -18.939 1.00 0.00 C ATOM 507 C GLU A 82 -0.837 7.179 -18.926 1.00 0.00 C ATOM 508 O GLU A 82 -1.424 7.668 -19.873 1.00 0.00 O ATOM 509 CB GLU A 82 -1.473 4.833 -19.606 1.00 0.00 C ATOM 510 CG GLU A 82 -2.792 4.931 -18.832 1.00 0.00 C ATOM 511 CD GLU A 82 -3.923 4.335 -19.671 1.00 0.00 C ATOM 512 OE1 GLU A 82 -4.215 4.892 -20.717 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.478 3.331 -19.256 1.00 0.00 O ATOM 0 H GLU A 82 -1.156 5.176 -17.011 1.00 0.00 H new ATOM 0 HA GLU A 82 0.545 5.666 -19.474 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.623 5.152 -20.638 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.137 3.796 -19.638 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.710 4.400 -17.884 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.010 5.972 -18.596 1.00 0.00 H new ATOM 520 N THR A 83 -0.551 7.886 -17.860 1.00 0.00 N ATOM 521 CA THR A 83 -0.943 9.325 -17.780 1.00 0.00 C ATOM 522 C THR A 83 0.161 10.137 -17.097 1.00 0.00 C ATOM 523 O THR A 83 0.336 10.070 -15.895 1.00 0.00 O ATOM 524 CB THR A 83 -2.220 9.341 -16.941 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.194 8.501 -17.547 1.00 0.00 O ATOM 526 CG2 THR A 83 -2.760 10.769 -16.853 1.00 0.00 C ATOM 0 H THR A 83 -0.062 7.526 -17.041 1.00 0.00 H new ATOM 0 HA THR A 83 -1.097 9.767 -18.764 1.00 0.00 H new ATOM 0 HB THR A 83 -1.999 8.977 -15.938 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.013 8.509 -17.009 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.671 10.777 -16.254 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.013 11.412 -16.387 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.981 11.137 -17.855 1.00 0.00 H new ATOM 534 N HIS A 84 0.904 10.900 -17.857 1.00 0.00 N ATOM 535 CA HIS A 84 2.000 11.721 -17.259 1.00 0.00 C ATOM 536 C HIS A 84 1.423 12.989 -16.623 1.00 0.00 C ATOM 537 O HIS A 84 0.687 13.727 -17.251 1.00 0.00 O ATOM 538 CB HIS A 84 2.917 12.078 -18.430 1.00 0.00 C ATOM 539 CG HIS A 84 4.329 12.223 -17.937 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.423 12.098 -18.779 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.844 12.481 -16.690 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.530 12.279 -18.036 1.00 0.00 C ATOM 543 NE2 HIS A 84 6.235 12.516 -16.757 1.00 0.00 N ATOM 0 H HIS A 84 0.799 10.990 -18.868 1.00 0.00 H new ATOM 0 HA HIS A 84 2.534 11.186 -16.474 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.866 11.303 -19.195 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.586 13.007 -18.895 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.260 12.633 -15.795 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.536 12.237 -18.428 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.888 12.686 -15.992 1.00 0.00 H new ATOM 551 N LYS A 85 1.752 13.243 -15.382 1.00 0.00 N ATOM 552 CA LYS A 85 1.226 14.460 -14.695 1.00 0.00 C ATOM 553 C LYS A 85 2.207 15.625 -14.851 1.00 0.00 C ATOM 554 O LYS A 85 1.817 16.778 -14.847 1.00 0.00 O ATOM 555 CB LYS A 85 1.100 14.065 -13.225 1.00 0.00 C ATOM 556 CG LYS A 85 -0.186 13.264 -13.019 1.00 0.00 C ATOM 557 CD LYS A 85 -1.315 14.207 -12.596 1.00 0.00 C ATOM 558 CE LYS A 85 -1.415 14.235 -11.069 1.00 0.00 C ATOM 559 NZ LYS A 85 -0.171 14.918 -10.615 1.00 0.00 N ATOM 0 H LYS A 85 2.364 12.658 -14.814 1.00 0.00 H new ATOM 0 HA LYS A 85 0.274 14.787 -15.114 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.963 13.472 -12.922 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.090 14.956 -12.598 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.456 12.747 -13.940 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.032 12.499 -12.257 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.126 15.211 -12.977 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.260 13.876 -13.026 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.304 14.774 -10.741 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.484 13.227 -10.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -0.275 15.203 -9.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 0.635 14.267 -10.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -0.004 15.761 -11.201 1.00 0.00 H new ATOM 573 N ASP A 86 3.474 15.331 -14.989 1.00 0.00 N ATOM 574 CA ASP A 86 4.489 16.417 -15.146 1.00 0.00 C ATOM 575 C ASP A 86 4.729 16.705 -16.630 1.00 0.00 C ATOM 576 O ASP A 86 5.856 16.845 -17.068 1.00 0.00 O ATOM 577 CB ASP A 86 5.759 15.870 -14.493 1.00 0.00 C ATOM 578 CG ASP A 86 6.583 17.030 -13.931 1.00 0.00 C ATOM 579 OD1 ASP A 86 6.045 17.783 -13.137 1.00 0.00 O ATOM 580 OD2 ASP A 86 7.738 17.144 -14.306 1.00 0.00 O ATOM 0 H ASP A 86 3.851 14.383 -15.000 1.00 0.00 H new ATOM 0 HA ASP A 86 4.167 17.353 -14.689 1.00 0.00 H new ATOM 0 HB2 ASP A 86 5.500 15.174 -13.695 1.00 0.00 H new ATOM 0 HB3 ASP A 86 6.346 15.313 -15.224 1.00 0.00 H new ATOM 585 N ASP A 87 3.677 16.796 -17.404 1.00 0.00 N ATOM 586 CA ASP A 87 3.834 17.076 -18.864 1.00 0.00 C ATOM 587 C ASP A 87 2.477 17.417 -19.485 1.00 0.00 C ATOM 588 O ASP A 87 2.213 18.553 -19.831 1.00 0.00 O ATOM 589 CB ASP A 87 4.386 15.779 -19.460 1.00 0.00 C ATOM 590 CG ASP A 87 5.900 15.899 -19.645 1.00 0.00 C ATOM 591 OD1 ASP A 87 6.319 16.768 -20.392 1.00 0.00 O ATOM 592 OD2 ASP A 87 6.615 15.121 -19.035 1.00 0.00 O ATOM 0 H ASP A 87 2.714 16.688 -17.087 1.00 0.00 H new ATOM 0 HA ASP A 87 4.492 17.924 -19.054 1.00 0.00 H new ATOM 0 HB2 ASP A 87 4.156 14.939 -18.804 1.00 0.00 H new ATOM 0 HB3 ASP A 87 3.908 15.576 -20.418 1.00 0.00 H new ATOM 597 N GLY A 88 1.619 16.440 -19.628 1.00 0.00 N ATOM 598 CA GLY A 88 0.276 16.695 -20.227 1.00 0.00 C ATOM 599 C GLY A 88 0.244 16.159 -21.659 1.00 0.00 C ATOM 600 O GLY A 88 -0.372 15.147 -21.936 1.00 0.00 O ATOM 0 H GLY A 88 1.792 15.473 -19.354 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -0.498 16.212 -19.630 1.00 0.00 H new ATOM 0 HA3 GLY A 88 0.062 17.764 -20.223 1.00 0.00 H new ATOM 604 N SER A 89 0.904 16.831 -22.567 1.00 0.00 N ATOM 605 CA SER A 89 0.918 16.366 -23.987 1.00 0.00 C ATOM 606 C SER A 89 1.986 17.126 -24.780 1.00 0.00 C ATOM 607 O SER A 89 1.840 18.301 -25.063 1.00 0.00 O ATOM 608 CB SER A 89 -0.476 16.685 -24.522 1.00 0.00 C ATOM 609 OG SER A 89 -1.308 15.542 -24.376 1.00 0.00 O ATOM 0 H SER A 89 1.435 17.683 -22.386 1.00 0.00 H new ATOM 0 HA SER A 89 1.153 15.305 -24.073 1.00 0.00 H new ATOM 0 HB2 SER A 89 -0.901 17.530 -23.981 1.00 0.00 H new ATOM 0 HB3 SER A 89 -0.418 16.975 -25.571 1.00 0.00 H new ATOM 0 HG SER A 89 -1.045 15.046 -23.572 1.00 0.00 H new ATOM 615 N ALA A 90 3.054 16.462 -25.139 1.00 0.00 N ATOM 616 CA ALA A 90 4.138 17.137 -25.916 1.00 0.00 C ATOM 617 C ALA A 90 3.837 17.066 -27.415 1.00 0.00 C ATOM 618 O ALA A 90 3.789 15.965 -27.938 1.00 0.00 O ATOM 619 CB ALA A 90 5.408 16.353 -25.585 1.00 0.00 C ATOM 620 OXT ALA A 90 3.661 18.114 -28.014 1.00 0.00 O ATOM 0 H ALA A 90 3.223 15.479 -24.927 1.00 0.00 H new ATOM 0 HA ALA A 90 4.233 18.193 -25.662 1.00 0.00 H new ATOM 0 HB1 ALA A 90 6.253 16.788 -26.119 1.00 0.00 H new ATOM 0 HB2 ALA A 90 5.594 16.398 -24.512 1.00 0.00 H new ATOM 0 HB3 ALA A 90 5.283 15.313 -25.888 1.00 0.00 H new TER 626 ALA A 90