USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 284 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 Single : A 1 ALA N :NH3+ -111:sc= 0.0616 (180deg=0) USER MOD Single : A 9 GLN :FLIP amide:sc= 0.827 F(o=-0.65,f=0.83) USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.46! C(o=-7.2!,f=-5.5!) USER MOD Single : A 25 HIS : no HE2:sc= -0.482 X(o=-0.48,f=-0.42) USER MOD Single : A 28 SER OG : rot 170:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -115:sc= 1.38 USER MOD Single : A 38 MET CE :methyl -135:sc= -2.25! (180deg=-4.3!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.0408 K(o=-0.041,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.602 -8.749 -7.923 1.00 0.00 N ATOM 2 CA ALA A 1 -4.436 -7.373 -7.374 1.00 0.00 C ATOM 3 C ALA A 1 -5.133 -7.256 -6.016 1.00 0.00 C ATOM 4 O ALA A 1 -6.060 -7.983 -5.718 1.00 0.00 O ATOM 5 CB ALA A 1 -5.102 -6.455 -8.399 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.684 -9.238 -7.917 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.280 -9.277 -7.337 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.958 -8.693 -8.899 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.389 -7.116 -7.215 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.022 -5.420 -8.067 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -4.606 -6.566 -9.363 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.154 -6.724 -8.499 1.00 0.00 H new ATOM 13 N VAL A 2 -4.696 -6.345 -5.192 1.00 0.00 N ATOM 14 CA VAL A 2 -5.335 -6.179 -3.854 1.00 0.00 C ATOM 15 C VAL A 2 -5.424 -4.694 -3.489 1.00 0.00 C ATOM 16 O VAL A 2 -5.086 -3.831 -4.275 1.00 0.00 O ATOM 17 CB VAL A 2 -4.420 -6.920 -2.876 1.00 0.00 C ATOM 18 CG1 VAL A 2 -4.639 -8.428 -3.012 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.958 -6.589 -3.186 1.00 0.00 C ATOM 0 H VAL A 2 -3.924 -5.707 -5.386 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.352 -6.572 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.654 -6.608 -1.858 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.987 -8.955 -2.315 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.679 -8.666 -2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -4.408 -8.739 -4.031 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.309 -7.118 -2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.723 -6.898 -4.205 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.799 -5.515 -3.086 1.00 0.00 H new ATOM 29 N ARG A 3 -5.875 -4.391 -2.301 1.00 0.00 N ATOM 30 CA ARG A 3 -5.989 -2.963 -1.887 1.00 0.00 C ATOM 31 C ARG A 3 -5.761 -2.827 -0.382 1.00 0.00 C ATOM 32 O ARG A 3 -6.329 -3.548 0.413 1.00 0.00 O ATOM 33 CB ARG A 3 -7.416 -2.556 -2.259 1.00 0.00 C ATOM 34 CG ARG A 3 -7.680 -1.121 -1.793 1.00 0.00 C ATOM 35 CD ARG A 3 -8.307 -1.158 -0.400 1.00 0.00 C ATOM 36 NE ARG A 3 -8.238 0.242 0.108 1.00 0.00 N ATOM 37 CZ ARG A 3 -9.039 1.155 -0.372 1.00 0.00 C ATOM 38 NH1 ARG A 3 -9.896 0.850 -1.311 1.00 0.00 N ATOM 39 NH2 ARG A 3 -8.987 2.374 0.088 1.00 0.00 N ATOM 0 H ARG A 3 -6.169 -5.071 -1.600 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.247 -2.331 -2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.557 -2.630 -3.337 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.131 -3.236 -1.797 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.749 -0.555 -1.772 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.345 -0.614 -2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.338 -1.509 -0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.766 -1.840 0.256 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.563 0.487 0.833 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.940 -0.103 -1.671 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.520 1.565 -1.684 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -8.321 2.614 0.822 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.612 3.088 -0.287 1.00 0.00 H new ATOM 53 N ILE A 4 -4.926 -1.905 0.011 1.00 0.00 N ATOM 54 CA ILE A 4 -4.648 -1.713 1.462 1.00 0.00 C ATOM 55 C ILE A 4 -5.235 -0.379 1.937 1.00 0.00 C ATOM 56 O ILE A 4 -5.526 0.497 1.148 1.00 0.00 O ATOM 57 CB ILE A 4 -3.124 -1.708 1.565 1.00 0.00 C ATOM 58 CG1 ILE A 4 -2.599 -3.137 1.399 1.00 0.00 C ATOM 59 CG2 ILE A 4 -2.704 -1.171 2.932 1.00 0.00 C ATOM 60 CD1 ILE A 4 -3.104 -4.003 2.553 1.00 0.00 C ATOM 0 H ILE A 4 -4.423 -1.274 -0.613 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.094 -2.489 2.084 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.711 -1.072 0.783 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.933 -3.550 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.509 -3.136 1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.616 -1.168 3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.078 -0.155 3.054 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.117 -1.806 3.715 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.730 -5.020 2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.748 -3.593 3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.194 -4.014 2.550 1.00 0.00 H new ATOM 72 N GLY A 5 -5.424 -0.222 3.220 1.00 0.00 N ATOM 73 CA GLY A 5 -6.007 1.048 3.738 1.00 0.00 C ATOM 74 C GLY A 5 -4.909 2.094 3.954 1.00 0.00 C ATOM 75 O GLY A 5 -4.910 3.128 3.315 1.00 0.00 O ATOM 0 H GLY A 5 -5.200 -0.918 3.931 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.747 1.429 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.528 0.860 4.677 1.00 0.00 H new ATOM 79 N PRO A 6 -4.005 1.798 4.853 1.00 0.00 N ATOM 80 CA PRO A 6 -2.896 2.738 5.154 1.00 0.00 C ATOM 81 C PRO A 6 -1.833 2.755 4.055 1.00 0.00 C ATOM 82 O PRO A 6 -0.751 3.261 4.254 1.00 0.00 O ATOM 83 CB PRO A 6 -2.308 2.211 6.448 1.00 0.00 C ATOM 84 CG PRO A 6 -2.675 0.759 6.488 1.00 0.00 C ATOM 85 CD PRO A 6 -3.931 0.582 5.668 1.00 0.00 C ATOM 0 HA PRO A 6 -3.252 3.766 5.226 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.226 2.344 6.471 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.713 2.743 7.309 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.866 0.149 6.086 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.840 0.434 7.515 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -3.877 -0.311 5.046 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -4.810 0.475 6.304 1.00 0.00 H new ATOM 93 N CYS A 7 -2.125 2.243 2.899 1.00 0.00 N ATOM 94 CA CYS A 7 -1.116 2.282 1.812 1.00 0.00 C ATOM 95 C CYS A 7 -1.376 3.538 0.988 1.00 0.00 C ATOM 96 O CYS A 7 -0.495 4.080 0.351 1.00 0.00 O ATOM 97 CB CYS A 7 -1.360 1.018 0.999 1.00 0.00 C ATOM 98 SG CYS A 7 -0.226 -0.281 1.551 1.00 0.00 S ATOM 0 H CYS A 7 -3.013 1.801 2.659 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.084 2.315 2.161 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.392 0.689 1.118 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.210 1.220 -0.062 1.00 0.00 H new ATOM 103 N ASP A 8 -2.583 4.033 1.052 1.00 0.00 N ATOM 104 CA ASP A 8 -2.917 5.290 0.339 1.00 0.00 C ATOM 105 C ASP A 8 -2.600 6.447 1.282 1.00 0.00 C ATOM 106 O ASP A 8 -2.232 7.529 0.870 1.00 0.00 O ATOM 107 CB ASP A 8 -4.418 5.209 0.050 1.00 0.00 C ATOM 108 CG ASP A 8 -5.208 5.438 1.341 1.00 0.00 C ATOM 109 OD1 ASP A 8 -5.094 6.517 1.899 1.00 0.00 O ATOM 110 OD2 ASP A 8 -5.915 4.532 1.747 1.00 0.00 O ATOM 0 H ASP A 8 -3.354 3.614 1.572 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.360 5.435 -0.587 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.695 5.956 -0.694 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.665 4.234 -0.370 1.00 0.00 H new ATOM 115 N GLN A 9 -2.713 6.196 2.562 1.00 0.00 N ATOM 116 CA GLN A 9 -2.391 7.243 3.566 1.00 0.00 C ATOM 117 C GLN A 9 -0.873 7.312 3.722 1.00 0.00 C ATOM 118 O GLN A 9 -0.287 8.376 3.723 1.00 0.00 O ATOM 119 CB GLN A 9 -3.049 6.774 4.864 1.00 0.00 C ATOM 120 CG GLN A 9 -4.167 7.744 5.249 1.00 0.00 C ATOM 121 CD GLN A 9 -5.506 7.004 5.251 1.00 0.00 C ATOM 122 OE1 GLN A 9 -6.001 6.581 6.382 1.00 0.00 O flip ATOM 123 NE2 GLN A 9 -6.109 6.811 4.214 1.00 0.00 N flip ATOM 0 H GLN A 9 -3.017 5.304 2.952 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.747 8.234 3.284 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.452 5.769 4.737 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.308 6.722 5.662 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.972 8.168 6.234 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.200 8.576 4.545 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.722 7.142 3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.002 6.318 4.227 1.00 0.00 H new ATOM 132 N VAL A 10 -0.227 6.178 3.829 1.00 0.00 N ATOM 133 CA VAL A 10 1.260 6.190 3.957 1.00 0.00 C ATOM 134 C VAL A 10 1.893 6.101 2.560 1.00 0.00 C ATOM 135 O VAL A 10 3.072 5.855 2.411 1.00 0.00 O ATOM 136 CB VAL A 10 1.603 4.951 4.795 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.715 3.721 3.889 1.00 0.00 C ATOM 138 CG2 VAL A 10 2.937 5.176 5.509 1.00 0.00 C ATOM 0 H VAL A 10 -0.660 5.255 3.833 1.00 0.00 H new ATOM 0 HA VAL A 10 1.636 7.100 4.425 1.00 0.00 H new ATOM 0 HB VAL A 10 0.814 4.785 5.528 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.959 2.846 4.492 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.766 3.557 3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.500 3.883 3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.183 4.297 6.105 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.721 5.345 4.771 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.859 6.046 6.161 1.00 0.00 H new ATOM 148 N CYS A 11 1.104 6.297 1.540 1.00 0.00 N ATOM 149 CA CYS A 11 1.634 6.224 0.147 1.00 0.00 C ATOM 150 C CYS A 11 2.659 7.337 -0.102 1.00 0.00 C ATOM 151 O CYS A 11 3.705 7.092 -0.670 1.00 0.00 O ATOM 152 CB CYS A 11 0.409 6.425 -0.750 1.00 0.00 C ATOM 153 SG CYS A 11 0.599 5.464 -2.272 1.00 0.00 S ATOM 0 H CYS A 11 0.108 6.506 1.611 1.00 0.00 H new ATOM 0 HA CYS A 11 2.142 5.279 -0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.494 6.115 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.291 7.482 -0.989 1.00 0.00 H new ATOM 158 N PRO A 12 2.329 8.529 0.325 1.00 0.00 N ATOM 159 CA PRO A 12 3.245 9.677 0.131 1.00 0.00 C ATOM 160 C PRO A 12 4.393 9.632 1.144 1.00 0.00 C ATOM 161 O PRO A 12 5.202 10.536 1.218 1.00 0.00 O ATOM 162 CB PRO A 12 2.354 10.891 0.372 1.00 0.00 C ATOM 163 CG PRO A 12 1.246 10.402 1.251 1.00 0.00 C ATOM 164 CD PRO A 12 1.093 8.919 1.016 1.00 0.00 C ATOM 0 HA PRO A 12 3.714 9.686 -0.853 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.909 11.697 0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.966 11.286 -0.567 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.472 10.602 2.298 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.317 10.923 1.021 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.975 8.378 1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.213 8.701 0.410 1.00 0.00 H new ATOM 172 N ARG A 13 4.478 8.585 1.921 1.00 0.00 N ATOM 173 CA ARG A 13 5.581 8.490 2.920 1.00 0.00 C ATOM 174 C ARG A 13 6.850 7.953 2.252 1.00 0.00 C ATOM 175 O ARG A 13 6.865 7.663 1.072 1.00 0.00 O ATOM 176 CB ARG A 13 5.076 7.512 3.980 1.00 0.00 C ATOM 177 CG ARG A 13 3.972 8.177 4.803 1.00 0.00 C ATOM 178 CD ARG A 13 4.556 9.368 5.567 1.00 0.00 C ATOM 179 NE ARG A 13 3.876 10.563 4.992 1.00 0.00 N ATOM 180 CZ ARG A 13 3.178 11.350 5.764 1.00 0.00 C ATOM 181 NH1 ARG A 13 3.703 11.819 6.862 1.00 0.00 N ATOM 182 NH2 ARG A 13 1.955 11.667 5.438 1.00 0.00 N ATOM 0 H ARG A 13 3.834 7.794 1.907 1.00 0.00 H new ATOM 0 HA ARG A 13 5.833 9.459 3.351 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.695 6.608 3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.896 7.209 4.630 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.166 8.510 4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.541 7.459 5.501 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.367 9.282 6.637 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.637 9.428 5.438 1.00 0.00 H new ATOM 0 HE ARG A 13 3.956 10.766 3.996 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.659 11.571 7.117 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.158 12.434 7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.544 11.300 4.580 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.409 12.282 6.042 1.00 0.00 H new ATOM 196 N ILE A 14 7.914 7.825 2.995 1.00 0.00 N ATOM 197 CA ILE A 14 9.182 7.314 2.398 1.00 0.00 C ATOM 198 C ILE A 14 8.949 5.973 1.698 1.00 0.00 C ATOM 199 O ILE A 14 7.828 5.571 1.453 1.00 0.00 O ATOM 200 CB ILE A 14 10.141 7.139 3.574 1.00 0.00 C ATOM 201 CG1 ILE A 14 9.501 6.239 4.636 1.00 0.00 C ATOM 202 CG2 ILE A 14 10.453 8.504 4.184 1.00 0.00 C ATOM 203 CD1 ILE A 14 10.358 6.259 5.903 1.00 0.00 C ATOM 0 H ILE A 14 7.962 8.051 3.988 1.00 0.00 H new ATOM 0 HA ILE A 14 9.577 7.998 1.646 1.00 0.00 H new ATOM 0 HB ILE A 14 11.063 6.678 3.220 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.492 6.584 4.861 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.413 5.220 4.260 1.00 0.00 H new ATOM 0 HG21 ILE A 14 11.137 8.380 5.023 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.915 9.142 3.431 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.530 8.966 4.534 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.904 5.619 6.660 1.00 0.00 H new ATOM 0 HD12 ILE A 14 11.358 5.893 5.671 1.00 0.00 H new ATOM 0 HD13 ILE A 14 10.423 7.279 6.282 1.00 0.00 H new ATOM 215 N VAL A 15 10.007 5.285 1.372 1.00 0.00 N ATOM 216 CA VAL A 15 9.868 3.971 0.681 1.00 0.00 C ATOM 217 C VAL A 15 9.499 2.851 1.665 1.00 0.00 C ATOM 218 O VAL A 15 8.627 2.053 1.379 1.00 0.00 O ATOM 219 CB VAL A 15 11.241 3.698 0.068 1.00 0.00 C ATOM 220 CG1 VAL A 15 11.309 2.240 -0.391 1.00 0.00 C ATOM 221 CG2 VAL A 15 11.455 4.621 -1.134 1.00 0.00 C ATOM 0 H VAL A 15 10.967 5.577 1.555 1.00 0.00 H new ATOM 0 HA VAL A 15 9.072 3.999 -0.063 1.00 0.00 H new ATOM 0 HB VAL A 15 12.017 3.884 0.811 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.287 2.042 -0.829 1.00 0.00 H new ATOM 0 HG12 VAL A 15 11.154 1.582 0.464 1.00 0.00 H new ATOM 0 HG13 VAL A 15 10.534 2.056 -1.135 1.00 0.00 H new ATOM 0 HG21 VAL A 15 12.434 4.427 -1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.681 4.434 -1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 15 11.402 5.660 -0.809 1.00 0.00 H new ATOM 231 N PRO A 16 10.176 2.806 2.788 1.00 0.00 N ATOM 232 CA PRO A 16 9.895 1.743 3.785 1.00 0.00 C ATOM 233 C PRO A 16 8.525 1.961 4.430 1.00 0.00 C ATOM 234 O PRO A 16 8.040 1.131 5.173 1.00 0.00 O ATOM 235 CB PRO A 16 11.025 1.888 4.800 1.00 0.00 C ATOM 236 CG PRO A 16 11.479 3.305 4.672 1.00 0.00 C ATOM 237 CD PRO A 16 11.239 3.715 3.242 1.00 0.00 C ATOM 0 HA PRO A 16 9.859 0.744 3.350 1.00 0.00 H new ATOM 0 HB2 PRO A 16 10.678 1.675 5.811 1.00 0.00 H new ATOM 0 HB3 PRO A 16 11.837 1.193 4.589 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.928 3.950 5.356 1.00 0.00 H new ATOM 0 HG3 PRO A 16 12.535 3.397 4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.930 4.758 3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.141 3.608 2.639 1.00 0.00 H new ATOM 245 N GLU A 17 7.890 3.063 4.140 1.00 0.00 N ATOM 246 CA GLU A 17 6.544 3.319 4.723 1.00 0.00 C ATOM 247 C GLU A 17 5.471 2.737 3.801 1.00 0.00 C ATOM 248 O GLU A 17 4.350 2.498 4.205 1.00 0.00 O ATOM 249 CB GLU A 17 6.425 4.841 4.801 1.00 0.00 C ATOM 250 CG GLU A 17 6.366 5.272 6.267 1.00 0.00 C ATOM 251 CD GLU A 17 7.783 5.312 6.845 1.00 0.00 C ATOM 252 OE1 GLU A 17 8.437 4.283 6.825 1.00 0.00 O ATOM 253 OE2 GLU A 17 8.186 6.370 7.298 1.00 0.00 O ATOM 0 H GLU A 17 8.245 3.796 3.526 1.00 0.00 H new ATOM 0 HA GLU A 17 6.415 2.859 5.703 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.276 5.309 4.307 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.529 5.174 4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.900 6.254 6.350 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.749 4.577 6.837 1.00 0.00 H new ATOM 260 N ARG A 18 5.813 2.502 2.563 1.00 0.00 N ATOM 261 CA ARG A 18 4.824 1.928 1.607 1.00 0.00 C ATOM 262 C ARG A 18 5.050 0.420 1.467 1.00 0.00 C ATOM 263 O ARG A 18 4.141 -0.370 1.625 1.00 0.00 O ATOM 264 CB ARG A 18 5.097 2.636 0.280 1.00 0.00 C ATOM 265 CG ARG A 18 3.770 3.043 -0.365 1.00 0.00 C ATOM 266 CD ARG A 18 4.010 3.432 -1.825 1.00 0.00 C ATOM 267 NE ARG A 18 4.706 4.747 -1.764 1.00 0.00 N ATOM 268 CZ ARG A 18 5.218 5.267 -2.845 1.00 0.00 C ATOM 269 NH1 ARG A 18 4.751 4.926 -4.016 1.00 0.00 N ATOM 270 NH2 ARG A 18 6.197 6.125 -2.759 1.00 0.00 N ATOM 0 H ARG A 18 6.737 2.683 2.172 1.00 0.00 H new ATOM 0 HA ARG A 18 3.795 2.070 1.938 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.718 3.516 0.447 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.651 1.977 -0.388 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.059 2.219 -0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.331 3.880 0.178 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.619 2.687 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.071 3.508 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 18 4.782 5.242 -0.875 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.987 4.254 -4.084 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.150 5.332 -4.862 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.564 6.390 -1.845 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.596 6.530 -3.606 1.00 0.00 H new ATOM 284 N HIS A 19 6.257 0.015 1.179 1.00 0.00 N ATOM 285 CA HIS A 19 6.539 -1.441 1.036 1.00 0.00 C ATOM 286 C HIS A 19 6.157 -2.175 2.325 1.00 0.00 C ATOM 287 O HIS A 19 5.719 -3.308 2.299 1.00 0.00 O ATOM 288 CB HIS A 19 8.045 -1.528 0.797 1.00 0.00 C ATOM 289 CG HIS A 19 8.330 -1.400 -0.673 1.00 0.00 C ATOM 290 ND1 HIS A 19 8.571 -0.308 -1.470 1.00 0.00 N flip ATOM 291 CD2 HIS A 19 8.393 -2.501 -1.513 1.00 0.00 C flip ATOM 292 CE1 HIS A 19 8.781 -0.722 -2.782 1.00 0.00 C flip ATOM 293 NE2 HIS A 19 8.662 -2.052 -2.752 1.00 0.00 N flip ATOM 0 H HIS A 19 7.059 0.629 1.037 1.00 0.00 H new ATOM 0 HA HIS A 19 5.971 -1.899 0.226 1.00 0.00 H new ATOM 0 HB2 HIS A 19 8.557 -0.738 1.347 1.00 0.00 H new ATOM 0 HB3 HIS A 19 8.429 -2.477 1.171 1.00 0.00 H new ATOM 0 HD2 HIS A 19 8.252 -3.532 -1.225 1.00 0.00 H new ATOM 0 HE1 HIS A 19 8.994 -0.101 -3.640 1.00 0.00 H new ATOM 0 HE2 HIS A 19 8.763 -2.654 -3.569 1.00 0.00 H new ATOM 301 N GLU A 20 6.319 -1.535 3.450 1.00 0.00 N ATOM 302 CA GLU A 20 5.966 -2.192 4.741 1.00 0.00 C ATOM 303 C GLU A 20 4.453 -2.137 4.965 1.00 0.00 C ATOM 304 O GLU A 20 3.898 -2.911 5.719 1.00 0.00 O ATOM 305 CB GLU A 20 6.695 -1.377 5.810 1.00 0.00 C ATOM 306 CG GLU A 20 6.673 -2.136 7.138 1.00 0.00 C ATOM 307 CD GLU A 20 8.018 -2.833 7.350 1.00 0.00 C ATOM 308 OE1 GLU A 20 8.416 -3.588 6.478 1.00 0.00 O ATOM 309 OE2 GLU A 20 8.628 -2.600 8.380 1.00 0.00 O ATOM 0 H GLU A 20 6.681 -0.585 3.532 1.00 0.00 H new ATOM 0 HA GLU A 20 6.253 -3.243 4.762 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.724 -1.193 5.502 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.218 -0.404 5.928 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.475 -1.447 7.959 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.867 -2.870 7.136 1.00 0.00 H new ATOM 316 N CYS A 21 3.781 -1.227 4.313 1.00 0.00 N ATOM 317 CA CYS A 21 2.303 -1.122 4.488 1.00 0.00 C ATOM 318 C CYS A 21 1.616 -2.379 3.948 1.00 0.00 C ATOM 319 O CYS A 21 0.739 -2.937 4.577 1.00 0.00 O ATOM 320 CB CYS A 21 1.894 0.105 3.671 1.00 0.00 C ATOM 321 SG CYS A 21 0.094 0.142 3.500 1.00 0.00 S ATOM 0 H CYS A 21 4.191 -0.552 3.667 1.00 0.00 H new ATOM 0 HA CYS A 21 2.017 -1.029 5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.242 1.014 4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.363 0.073 2.688 1.00 0.00 H new ATOM 326 N CYS A 22 2.007 -2.830 2.787 1.00 0.00 N ATOM 327 CA CYS A 22 1.373 -4.051 2.211 1.00 0.00 C ATOM 328 C CYS A 22 1.916 -5.305 2.901 1.00 0.00 C ATOM 329 O CYS A 22 1.177 -6.204 3.246 1.00 0.00 O ATOM 330 CB CYS A 22 1.760 -4.039 0.732 1.00 0.00 C ATOM 331 SG CYS A 22 0.285 -3.743 -0.274 1.00 0.00 S ATOM 0 H CYS A 22 2.737 -2.407 2.213 1.00 0.00 H new ATOM 0 HA CYS A 22 0.292 -4.059 2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.502 -3.263 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.217 -4.990 0.457 1.00 0.00 H new ATOM 336 N ARG A 23 3.203 -5.371 3.107 1.00 0.00 N ATOM 337 CA ARG A 23 3.788 -6.568 3.778 1.00 0.00 C ATOM 338 C ARG A 23 3.275 -6.668 5.217 1.00 0.00 C ATOM 339 O ARG A 23 3.287 -7.723 5.818 1.00 0.00 O ATOM 340 CB ARG A 23 5.299 -6.333 3.760 1.00 0.00 C ATOM 341 CG ARG A 23 5.874 -6.808 2.425 1.00 0.00 C ATOM 342 CD ARG A 23 7.180 -6.064 2.139 1.00 0.00 C ATOM 343 NE ARG A 23 8.208 -7.132 2.002 1.00 0.00 N ATOM 344 CZ ARG A 23 8.026 -8.108 1.155 1.00 0.00 C ATOM 345 NH1 ARG A 23 7.133 -7.994 0.210 1.00 0.00 N ATOM 346 NH2 ARG A 23 8.737 -9.198 1.253 1.00 0.00 N ATOM 0 H ARG A 23 3.874 -4.650 2.841 1.00 0.00 H new ATOM 0 HA ARG A 23 3.516 -7.498 3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.515 -5.274 3.905 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.771 -6.870 4.583 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.054 -7.883 2.456 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.157 -6.628 1.624 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.105 -5.469 1.229 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.429 -5.378 2.948 1.00 0.00 H new ATOM 0 HE ARG A 23 9.055 -7.101 2.570 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.577 -7.142 0.133 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.991 -8.757 -0.452 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.435 -9.287 1.992 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.595 -9.961 0.591 1.00 0.00 H new ATOM 360 N ALA A 24 2.824 -5.576 5.772 1.00 0.00 N ATOM 361 CA ALA A 24 2.310 -5.608 7.172 1.00 0.00 C ATOM 362 C ALA A 24 0.824 -5.976 7.181 1.00 0.00 C ATOM 363 O ALA A 24 0.293 -6.428 8.176 1.00 0.00 O ATOM 364 CB ALA A 24 2.515 -4.187 7.700 1.00 0.00 C ATOM 0 H ALA A 24 2.789 -4.664 5.317 1.00 0.00 H new ATOM 0 HA ALA A 24 2.823 -6.349 7.785 1.00 0.00 H new ATOM 0 HB1 ALA A 24 2.161 -4.127 8.729 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.575 -3.936 7.666 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.956 -3.485 7.082 1.00 0.00 H new ATOM 370 N HIS A 25 0.148 -5.785 6.080 1.00 0.00 N ATOM 371 CA HIS A 25 -1.303 -6.124 6.029 1.00 0.00 C ATOM 372 C HIS A 25 -1.512 -7.451 5.295 1.00 0.00 C ATOM 373 O HIS A 25 -2.612 -7.790 4.905 1.00 0.00 O ATOM 374 CB HIS A 25 -1.952 -4.975 5.256 1.00 0.00 C ATOM 375 CG HIS A 25 -2.285 -3.857 6.205 1.00 0.00 C ATOM 376 ND1 HIS A 25 -1.307 -3.095 6.823 1.00 0.00 N ATOM 377 CD2 HIS A 25 -3.485 -3.360 6.652 1.00 0.00 C ATOM 378 CE1 HIS A 25 -1.929 -2.189 7.600 1.00 0.00 C ATOM 379 NE2 HIS A 25 -3.257 -2.307 7.532 1.00 0.00 N ATOM 0 H HIS A 25 0.537 -5.410 5.215 1.00 0.00 H new ATOM 0 HA HIS A 25 -1.734 -6.241 7.023 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -1.276 -4.618 4.479 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.856 -5.324 4.756 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -0.299 -3.201 6.710 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -4.458 -3.730 6.364 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.416 -1.456 8.205 1.00 0.00 H new ATOM 387 N GLY A 26 -0.464 -8.207 5.107 1.00 0.00 N ATOM 388 CA GLY A 26 -0.603 -9.512 4.400 1.00 0.00 C ATOM 389 C GLY A 26 -0.866 -9.265 2.913 1.00 0.00 C ATOM 390 O GLY A 26 -1.914 -9.594 2.395 1.00 0.00 O ATOM 0 H GLY A 26 0.482 -7.977 5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.304 -10.104 4.526 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.421 -10.087 4.834 1.00 0.00 H new ATOM 394 N ARG A 27 0.077 -8.686 2.222 1.00 0.00 N ATOM 395 CA ARG A 27 -0.121 -8.419 0.768 1.00 0.00 C ATOM 396 C ARG A 27 1.128 -8.826 -0.018 1.00 0.00 C ATOM 397 O ARG A 27 1.924 -9.625 0.432 1.00 0.00 O ATOM 398 CB ARG A 27 -0.349 -6.910 0.671 1.00 0.00 C ATOM 399 CG ARG A 27 -1.800 -6.636 0.276 1.00 0.00 C ATOM 400 CD ARG A 27 -2.734 -7.156 1.371 1.00 0.00 C ATOM 401 NE ARG A 27 -3.391 -8.354 0.779 1.00 0.00 N ATOM 402 CZ ARG A 27 -4.291 -9.008 1.460 1.00 0.00 C ATOM 403 NH1 ARG A 27 -5.187 -8.358 2.151 1.00 0.00 N ATOM 404 NH2 ARG A 27 -4.295 -10.313 1.452 1.00 0.00 N ATOM 0 H ARG A 27 0.976 -8.386 2.600 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.955 -8.984 0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.126 -6.436 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.327 -6.476 -0.066 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.953 -5.567 0.131 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.028 -7.122 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.179 -7.415 2.273 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.469 -6.402 1.654 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.137 -8.663 -0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.184 -7.338 2.159 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.891 -8.870 2.683 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.594 -10.822 0.913 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.999 -10.824 1.985 1.00 0.00 H new ATOM 418 N SER A 28 1.305 -8.282 -1.191 1.00 0.00 N ATOM 419 CA SER A 28 2.502 -8.638 -2.006 1.00 0.00 C ATOM 420 C SER A 28 3.497 -7.475 -2.019 1.00 0.00 C ATOM 421 O SER A 28 4.372 -7.384 -1.180 1.00 0.00 O ATOM 422 CB SER A 28 1.962 -8.898 -3.411 1.00 0.00 C ATOM 423 OG SER A 28 1.785 -10.296 -3.595 1.00 0.00 O ATOM 0 H SER A 28 0.673 -7.607 -1.620 1.00 0.00 H new ATOM 0 HA SER A 28 3.031 -9.504 -1.607 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.014 -8.378 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.653 -8.506 -4.157 1.00 0.00 H new ATOM 0 HG SER A 28 1.292 -10.457 -4.426 1.00 0.00 H new ATOM 429 N GLY A 29 3.371 -6.584 -2.964 1.00 0.00 N ATOM 430 CA GLY A 29 4.309 -5.428 -3.029 1.00 0.00 C ATOM 431 C GLY A 29 3.564 -4.194 -3.542 1.00 0.00 C ATOM 432 O GLY A 29 2.685 -4.289 -4.376 1.00 0.00 O ATOM 0 H GLY A 29 2.659 -6.607 -3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.727 -5.229 -2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.145 -5.661 -3.688 1.00 0.00 H new ATOM 436 N TYR A 30 3.907 -3.036 -3.050 1.00 0.00 N ATOM 437 CA TYR A 30 3.218 -1.795 -3.507 1.00 0.00 C ATOM 438 C TYR A 30 3.027 -1.825 -5.028 1.00 0.00 C ATOM 439 O TYR A 30 3.978 -1.896 -5.782 1.00 0.00 O ATOM 440 CB TYR A 30 4.148 -0.651 -3.092 1.00 0.00 C ATOM 441 CG TYR A 30 5.319 -0.564 -4.043 1.00 0.00 C ATOM 442 CD1 TYR A 30 6.146 -1.678 -4.245 1.00 0.00 C ATOM 443 CD2 TYR A 30 5.580 0.632 -4.723 1.00 0.00 C ATOM 444 CE1 TYR A 30 7.231 -1.593 -5.125 1.00 0.00 C ATOM 445 CE2 TYR A 30 6.665 0.715 -5.604 1.00 0.00 C ATOM 446 CZ TYR A 30 7.491 -0.397 -5.805 1.00 0.00 C ATOM 447 OH TYR A 30 8.560 -0.315 -6.672 1.00 0.00 O ATOM 0 H TYR A 30 4.636 -2.895 -2.350 1.00 0.00 H new ATOM 0 HA TYR A 30 2.225 -1.685 -3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 30 3.600 0.291 -3.090 1.00 0.00 H new ATOM 0 HB3 TYR A 30 4.506 -0.813 -2.075 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.946 -2.601 -3.722 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.944 1.491 -4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 30 7.868 -2.451 -5.280 1.00 0.00 H new ATOM 0 HE2 TYR A 30 6.865 1.638 -6.129 1.00 0.00 H new ATOM 0 HH TYR A 30 8.597 0.584 -7.061 1.00 0.00 H new ATOM 457 N ALA A 31 1.805 -1.771 -5.484 1.00 0.00 N ATOM 458 CA ALA A 31 1.558 -1.796 -6.955 1.00 0.00 C ATOM 459 C ALA A 31 1.310 -0.387 -7.478 1.00 0.00 C ATOM 460 O ALA A 31 1.963 0.074 -8.392 1.00 0.00 O ATOM 461 CB ALA A 31 0.290 -2.628 -7.143 1.00 0.00 C ATOM 0 H ALA A 31 0.968 -1.711 -4.903 1.00 0.00 H new ATOM 0 HA ALA A 31 2.413 -2.207 -7.492 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.048 -2.688 -8.204 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.452 -3.632 -6.750 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.536 -2.158 -6.609 1.00 0.00 H new ATOM 467 N TYR A 32 0.345 0.287 -6.924 1.00 0.00 N ATOM 468 CA TYR A 32 0.026 1.652 -7.413 1.00 0.00 C ATOM 469 C TYR A 32 -1.105 2.264 -6.584 1.00 0.00 C ATOM 470 O TYR A 32 -2.145 1.662 -6.397 1.00 0.00 O ATOM 471 CB TYR A 32 -0.432 1.432 -8.856 1.00 0.00 C ATOM 472 CG TYR A 32 -1.366 0.239 -8.913 1.00 0.00 C ATOM 473 CD1 TYR A 32 -2.736 0.413 -8.681 1.00 0.00 C ATOM 474 CD2 TYR A 32 -0.863 -1.040 -9.196 1.00 0.00 C ATOM 475 CE1 TYR A 32 -3.603 -0.685 -8.735 1.00 0.00 C ATOM 476 CE2 TYR A 32 -1.733 -2.138 -9.248 1.00 0.00 C ATOM 477 CZ TYR A 32 -3.101 -1.960 -9.019 1.00 0.00 C ATOM 478 OH TYR A 32 -3.957 -3.041 -9.072 1.00 0.00 O ATOM 0 H TYR A 32 -0.235 -0.048 -6.155 1.00 0.00 H new ATOM 0 HA TYR A 32 0.873 2.334 -7.339 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -0.939 2.322 -9.228 1.00 0.00 H new ATOM 0 HB3 TYR A 32 0.430 1.263 -9.501 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.125 1.396 -8.460 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.193 -1.178 -9.374 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.659 -0.548 -8.557 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -1.346 -3.123 -9.465 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.448 -3.852 -9.282 1.00 0.00 H new ATOM 488 N CYS A 33 -0.920 3.457 -6.094 1.00 0.00 N ATOM 489 CA CYS A 33 -1.997 4.101 -5.292 1.00 0.00 C ATOM 490 C CYS A 33 -3.121 4.563 -6.223 1.00 0.00 C ATOM 491 O CYS A 33 -2.929 5.413 -7.069 1.00 0.00 O ATOM 492 CB CYS A 33 -1.329 5.295 -4.609 1.00 0.00 C ATOM 493 SG CYS A 33 -1.296 5.023 -2.819 1.00 0.00 S ATOM 0 H CYS A 33 -0.073 4.013 -6.213 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.441 3.423 -4.563 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.315 5.424 -4.987 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.873 6.211 -4.839 1.00 0.00 H new ATOM 498 N SER A 34 -4.290 4.000 -6.083 1.00 0.00 N ATOM 499 CA SER A 34 -5.418 4.398 -6.973 1.00 0.00 C ATOM 500 C SER A 34 -6.488 5.151 -6.177 1.00 0.00 C ATOM 501 O SER A 34 -6.482 5.163 -4.964 1.00 0.00 O ATOM 502 CB SER A 34 -5.972 3.079 -7.517 1.00 0.00 C ATOM 503 OG SER A 34 -7.342 2.954 -7.157 1.00 0.00 O ATOM 0 H SER A 34 -4.513 3.283 -5.392 1.00 0.00 H new ATOM 0 HA SER A 34 -5.099 5.067 -7.772 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.866 3.048 -8.601 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.402 2.241 -7.117 1.00 0.00 H new ATOM 0 HG SER A 34 -7.452 2.194 -6.548 1.00 0.00 H new ATOM 509 N GLY A 35 -7.410 5.780 -6.857 1.00 0.00 N ATOM 510 CA GLY A 35 -8.480 6.529 -6.141 1.00 0.00 C ATOM 511 C GLY A 35 -9.100 5.628 -5.073 1.00 0.00 C ATOM 512 O GLY A 35 -9.256 4.439 -5.264 1.00 0.00 O ATOM 0 H GLY A 35 -7.467 5.807 -7.875 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.066 7.426 -5.681 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -9.245 6.856 -6.846 1.00 0.00 H new ATOM 516 N GLY A 36 -9.454 6.183 -3.946 1.00 0.00 N ATOM 517 CA GLY A 36 -10.061 5.353 -2.868 1.00 0.00 C ATOM 518 C GLY A 36 -8.970 4.910 -1.894 1.00 0.00 C ATOM 519 O GLY A 36 -9.092 5.068 -0.695 1.00 0.00 O ATOM 0 H GLY A 36 -9.349 7.173 -3.726 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -10.825 5.924 -2.340 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.555 4.482 -3.299 1.00 0.00 H new ATOM 523 N GLY A 37 -7.899 4.355 -2.396 1.00 0.00 N ATOM 524 CA GLY A 37 -6.805 3.906 -1.493 1.00 0.00 C ATOM 525 C GLY A 37 -5.604 3.454 -2.324 1.00 0.00 C ATOM 526 O GLY A 37 -5.254 4.065 -3.314 1.00 0.00 O ATOM 0 H GLY A 37 -7.737 4.194 -3.390 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.514 4.718 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.153 3.087 -0.864 1.00 0.00 H new ATOM 530 N MET A 38 -4.968 2.385 -1.929 1.00 0.00 N ATOM 531 CA MET A 38 -3.788 1.893 -2.696 1.00 0.00 C ATOM 532 C MET A 38 -3.978 0.418 -3.055 1.00 0.00 C ATOM 533 O MET A 38 -4.804 -0.266 -2.483 1.00 0.00 O ATOM 534 CB MET A 38 -2.602 2.069 -1.750 1.00 0.00 C ATOM 535 CG MET A 38 -1.345 1.468 -2.385 1.00 0.00 C ATOM 536 SD MET A 38 0.115 2.383 -1.830 1.00 0.00 S ATOM 537 CE MET A 38 1.296 1.652 -2.990 1.00 0.00 C ATOM 0 H MET A 38 -5.214 1.831 -1.109 1.00 0.00 H new ATOM 0 HA MET A 38 -3.643 2.433 -3.632 1.00 0.00 H new ATOM 0 HB2 MET A 38 -2.445 3.127 -1.540 1.00 0.00 H new ATOM 0 HB3 MET A 38 -2.809 1.582 -0.797 1.00 0.00 H new ATOM 0 HG2 MET A 38 -1.254 0.417 -2.110 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.420 1.508 -3.472 1.00 0.00 H new ATOM 0 HE1 MET A 38 2.211 1.387 -2.460 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.862 0.756 -3.435 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.528 2.372 -3.775 1.00 0.00 H new ATOM 547 N TYR A 39 -3.231 -0.079 -4.002 1.00 0.00 N ATOM 548 CA TYR A 39 -3.389 -1.506 -4.393 1.00 0.00 C ATOM 549 C TYR A 39 -2.029 -2.185 -4.550 1.00 0.00 C ATOM 550 O TYR A 39 -1.052 -1.568 -4.929 1.00 0.00 O ATOM 551 CB TYR A 39 -4.135 -1.460 -5.724 1.00 0.00 C ATOM 552 CG TYR A 39 -5.522 -0.921 -5.483 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.713 0.448 -5.260 1.00 0.00 C ATOM 554 CD2 TYR A 39 -6.616 -1.793 -5.464 1.00 0.00 C ATOM 555 CE1 TYR A 39 -6.999 0.945 -5.019 1.00 0.00 C ATOM 556 CE2 TYR A 39 -7.903 -1.296 -5.226 1.00 0.00 C ATOM 557 CZ TYR A 39 -8.095 0.073 -5.003 1.00 0.00 C ATOM 558 OH TYR A 39 -9.363 0.562 -4.765 1.00 0.00 O ATOM 0 H TYR A 39 -2.521 0.440 -4.519 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.926 -2.082 -3.640 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.602 -0.828 -6.434 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.188 -2.457 -6.162 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.868 1.120 -5.274 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.468 -2.849 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -7.146 2.001 -4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -8.748 -1.969 -5.214 1.00 0.00 H new ATOM 0 HH TYR A 39 -10.008 -0.175 -4.790 1.00 0.00 H new ATOM 568 N CYS A 40 -1.962 -3.454 -4.257 1.00 0.00 N ATOM 569 CA CYS A 40 -0.670 -4.187 -4.381 1.00 0.00 C ATOM 570 C CYS A 40 -0.780 -5.273 -5.455 1.00 0.00 C ATOM 571 O CYS A 40 -1.862 -5.675 -5.836 1.00 0.00 O ATOM 572 CB CYS A 40 -0.437 -4.815 -3.007 1.00 0.00 C ATOM 573 SG CYS A 40 0.925 -3.963 -2.176 1.00 0.00 S ATOM 0 H CYS A 40 -2.749 -4.017 -3.936 1.00 0.00 H new ATOM 0 HA CYS A 40 0.150 -3.532 -4.674 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.344 -4.746 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.205 -5.875 -3.114 1.00 0.00 H new ATOM 578 N ASN A 41 0.331 -5.751 -5.947 1.00 0.00 N ATOM 579 CA ASN A 41 0.287 -6.810 -6.996 1.00 0.00 C ATOM 580 C ASN A 41 0.346 -8.197 -6.350 1.00 0.00 C ATOM 581 O ASN A 41 1.368 -8.849 -6.484 1.00 0.00 O ATOM 582 CB ASN A 41 1.527 -6.567 -7.857 1.00 0.00 C ATOM 583 CG ASN A 41 1.289 -7.119 -9.264 1.00 0.00 C ATOM 584 OD1 ASN A 41 0.331 -7.831 -9.496 1.00 0.00 O ATOM 585 ND2 ASN A 41 2.126 -6.820 -10.220 1.00 0.00 N ATOM 586 OXT ASN A 41 -0.633 -8.584 -5.733 1.00 0.00 O ATOM 0 H ASN A 41 1.266 -5.454 -5.668 1.00 0.00 H new ATOM 0 HA ASN A 41 -0.631 -6.772 -7.583 1.00 0.00 H new ATOM 0 HB2 ASN A 41 1.745 -5.500 -7.906 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.395 -7.050 -7.408 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.976 -7.184 -11.161 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.930 -6.223 -10.026 1.00 0.00 H new TER 593 ASN A 41