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 37:sc= -0.952 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.5 K(o=-2.5,f=-0.5) USER MOD Single : A 45 SER OG : rot -27:sc= 0.198 USER MOD Single : A 49 GLN : amide:sc= -0.854 X(o=-0.85,f=-1.3) USER MOD Single : A 52 SER OG : rot 180:sc= 0.00367 USER MOD Single : A 53 SER OG : rot 6:sc= 0.923! USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -3.19 K(o=-3.2,f=-4.7!) 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 X(o=0,f=0) USER MOD Single : A 66 GLN : amide:sc= -0.0296 X(o=-0.03,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0397 USER MOD Single : A 84 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-0.29) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 1.907 -17.560 -12.072 1.00 0.00 N ATOM 2 CA SER A 45 1.459 -16.917 -10.802 1.00 0.00 C ATOM 3 C SER A 45 -0.069 -16.928 -10.714 1.00 0.00 C ATOM 4 O SER A 45 -0.735 -17.643 -11.440 1.00 0.00 O ATOM 5 CB SER A 45 1.981 -15.483 -10.878 1.00 0.00 C ATOM 6 OG SER A 45 1.429 -14.843 -12.021 1.00 0.00 O ATOM 0 HA SER A 45 1.831 -17.440 -9.921 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.710 -14.937 -9.975 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.069 -15.482 -10.937 1.00 0.00 H new ATOM 0 HG SER A 45 1.223 -15.515 -12.704 1.00 0.00 H new ATOM 14 N ASP A 46 -0.626 -16.141 -9.829 1.00 0.00 N ATOM 15 CA ASP A 46 -2.112 -16.098 -9.686 1.00 0.00 C ATOM 16 C ASP A 46 -2.711 -15.100 -10.679 1.00 0.00 C ATOM 17 O ASP A 46 -2.566 -13.901 -10.531 1.00 0.00 O ATOM 18 CB ASP A 46 -2.358 -15.638 -8.248 1.00 0.00 C ATOM 19 CG ASP A 46 -1.855 -16.706 -7.276 1.00 0.00 C ATOM 20 OD1 ASP A 46 -0.699 -17.081 -7.385 1.00 0.00 O ATOM 21 OD2 ASP A 46 -2.634 -17.131 -6.440 1.00 0.00 O ATOM 0 H ASP A 46 -0.114 -15.525 -9.198 1.00 0.00 H new ATOM 0 HA ASP A 46 -2.575 -17.064 -9.890 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.845 -14.694 -8.064 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.421 -15.459 -8.089 1.00 0.00 H new ATOM 26 N GLY A 47 -3.383 -15.589 -11.692 1.00 0.00 N ATOM 27 CA GLY A 47 -3.995 -14.677 -12.702 1.00 0.00 C ATOM 28 C GLY A 47 -2.928 -14.234 -13.705 1.00 0.00 C ATOM 29 O GLY A 47 -1.760 -14.137 -13.377 1.00 0.00 O ATOM 0 H GLY A 47 -3.533 -16.584 -11.862 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -4.808 -15.185 -13.221 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -4.427 -13.807 -12.207 1.00 0.00 H new ATOM 33 N ASP A 48 -3.323 -13.965 -14.923 1.00 0.00 N ATOM 34 CA ASP A 48 -2.337 -13.528 -15.957 1.00 0.00 C ATOM 35 C ASP A 48 -2.366 -12.004 -16.103 1.00 0.00 C ATOM 36 O ASP A 48 -2.390 -11.478 -17.201 1.00 0.00 O ATOM 37 CB ASP A 48 -2.796 -14.200 -17.251 1.00 0.00 C ATOM 38 CG ASP A 48 -1.796 -13.893 -18.368 1.00 0.00 C ATOM 39 OD1 ASP A 48 -0.763 -14.540 -18.405 1.00 0.00 O ATOM 40 OD2 ASP A 48 -2.081 -13.017 -19.167 1.00 0.00 O ATOM 0 H ASP A 48 -4.288 -14.029 -15.247 1.00 0.00 H new ATOM 0 HA ASP A 48 -1.315 -13.803 -15.696 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.875 -15.277 -17.105 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.788 -13.842 -17.527 1.00 0.00 H new ATOM 45 N GLN A 49 -2.363 -11.294 -15.004 1.00 0.00 N ATOM 46 CA GLN A 49 -2.390 -9.802 -15.068 1.00 0.00 C ATOM 47 C GLN A 49 -0.977 -9.256 -15.283 1.00 0.00 C ATOM 48 O GLN A 49 -0.714 -8.551 -16.239 1.00 0.00 O ATOM 49 CB GLN A 49 -2.937 -9.356 -13.712 1.00 0.00 C ATOM 50 CG GLN A 49 -4.378 -9.845 -13.556 1.00 0.00 C ATOM 51 CD GLN A 49 -5.272 -9.134 -14.572 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.860 -8.113 -14.272 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.404 -9.633 -15.770 1.00 0.00 N ATOM 0 H GLN A 49 -2.343 -11.685 -14.062 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.000 -9.436 -15.893 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.317 -9.755 -12.909 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.900 -8.270 -13.633 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.425 -10.924 -13.706 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.732 -9.648 -12.544 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.911 -10.490 -16.023 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.000 -9.167 -16.454 1.00 0.00 H new ATOM 62 N CYS A 50 -0.067 -9.580 -14.399 1.00 0.00 N ATOM 63 CA CYS A 50 1.336 -9.086 -14.543 1.00 0.00 C ATOM 64 C CYS A 50 2.193 -10.131 -15.263 1.00 0.00 C ATOM 65 O CYS A 50 3.319 -10.391 -14.882 1.00 0.00 O ATOM 66 CB CYS A 50 1.830 -8.883 -13.110 1.00 0.00 C ATOM 67 SG CYS A 50 3.432 -8.043 -13.138 1.00 0.00 S ATOM 0 H CYS A 50 -0.236 -10.167 -13.582 1.00 0.00 H new ATOM 0 HA CYS A 50 1.395 -8.169 -15.130 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.108 -8.293 -12.545 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.920 -9.845 -12.605 1.00 0.00 H new ATOM 72 N ALA A 51 1.665 -10.730 -16.300 1.00 0.00 N ATOM 73 CA ALA A 51 2.440 -11.762 -17.052 1.00 0.00 C ATOM 74 C ALA A 51 3.241 -11.111 -18.184 1.00 0.00 C ATOM 75 O ALA A 51 4.270 -11.616 -18.592 1.00 0.00 O ATOM 76 CB ALA A 51 1.385 -12.711 -17.619 1.00 0.00 C ATOM 0 H ALA A 51 0.728 -10.548 -16.659 1.00 0.00 H new ATOM 0 HA ALA A 51 3.159 -12.280 -16.417 1.00 0.00 H new ATOM 0 HB1 ALA A 51 1.875 -13.501 -18.188 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.815 -13.152 -16.801 1.00 0.00 H new ATOM 0 HB3 ALA A 51 0.712 -12.157 -18.273 1.00 0.00 H new ATOM 82 N SER A 52 2.773 -10.000 -18.695 1.00 0.00 N ATOM 83 CA SER A 52 3.503 -9.316 -19.806 1.00 0.00 C ATOM 84 C SER A 52 3.959 -7.918 -19.373 1.00 0.00 C ATOM 85 O SER A 52 4.132 -7.039 -20.192 1.00 0.00 O ATOM 86 CB SER A 52 2.488 -9.219 -20.942 1.00 0.00 C ATOM 87 OG SER A 52 1.231 -8.813 -20.417 1.00 0.00 O ATOM 0 H SER A 52 1.917 -9.537 -18.391 1.00 0.00 H new ATOM 0 HA SER A 52 4.401 -9.859 -20.101 1.00 0.00 H new ATOM 0 HB2 SER A 52 2.830 -8.504 -21.690 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.392 -10.183 -21.442 1.00 0.00 H new ATOM 0 HG SER A 52 0.578 -8.748 -21.145 1.00 0.00 H new ATOM 93 N SER A 53 4.155 -7.714 -18.090 1.00 0.00 N ATOM 94 CA SER A 53 4.605 -6.376 -17.575 1.00 0.00 C ATOM 95 C SER A 53 3.781 -5.224 -18.192 1.00 0.00 C ATOM 96 O SER A 53 4.297 -4.446 -18.968 1.00 0.00 O ATOM 97 CB SER A 53 6.082 -6.270 -17.971 1.00 0.00 C ATOM 98 OG SER A 53 6.191 -5.981 -19.358 1.00 0.00 O ATOM 0 H SER A 53 4.021 -8.424 -17.370 1.00 0.00 H new ATOM 0 HA SER A 53 4.464 -6.295 -16.497 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.569 -5.488 -17.388 1.00 0.00 H new ATOM 0 HB3 SER A 53 6.596 -7.204 -17.744 1.00 0.00 H new ATOM 0 HG SER A 53 5.298 -5.822 -19.730 1.00 0.00 H new ATOM 104 N PRO A 54 2.519 -5.149 -17.824 1.00 0.00 N ATOM 105 CA PRO A 54 1.643 -4.076 -18.362 1.00 0.00 C ATOM 106 C PRO A 54 2.012 -2.719 -17.751 1.00 0.00 C ATOM 107 O PRO A 54 1.760 -1.681 -18.334 1.00 0.00 O ATOM 108 CB PRO A 54 0.243 -4.504 -17.931 1.00 0.00 C ATOM 109 CG PRO A 54 0.453 -5.368 -16.729 1.00 0.00 C ATOM 110 CD PRO A 54 1.794 -6.031 -16.892 1.00 0.00 C ATOM 0 HA PRO A 54 1.733 -3.954 -19.441 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.377 -3.640 -17.692 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.264 -5.051 -18.726 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.426 -4.772 -15.817 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.338 -6.113 -16.647 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.315 -6.118 -15.938 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.694 -7.039 -17.293 1.00 0.00 H new ATOM 118 N CYS A 55 2.602 -2.720 -16.581 1.00 0.00 N ATOM 119 CA CYS A 55 2.986 -1.429 -15.926 1.00 0.00 C ATOM 120 C CYS A 55 3.974 -0.663 -16.812 1.00 0.00 C ATOM 121 O CYS A 55 5.126 -1.037 -16.938 1.00 0.00 O ATOM 122 CB CYS A 55 3.652 -1.821 -14.602 1.00 0.00 C ATOM 123 SG CYS A 55 2.492 -2.772 -13.582 1.00 0.00 S ATOM 0 H CYS A 55 2.835 -3.559 -16.050 1.00 0.00 H new ATOM 0 HA CYS A 55 2.124 -0.782 -15.767 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.547 -2.412 -14.797 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.971 -0.927 -14.067 1.00 0.00 H new ATOM 128 N GLN A 56 3.530 0.403 -17.429 1.00 0.00 N ATOM 129 CA GLN A 56 4.435 1.198 -18.317 1.00 0.00 C ATOM 130 C GLN A 56 5.274 2.180 -17.490 1.00 0.00 C ATOM 131 O GLN A 56 5.377 2.067 -16.285 1.00 0.00 O ATOM 132 CB GLN A 56 3.500 1.968 -19.257 1.00 0.00 C ATOM 133 CG GLN A 56 2.602 0.993 -20.032 1.00 0.00 C ATOM 134 CD GLN A 56 2.994 0.984 -21.512 1.00 0.00 C ATOM 135 OE1 GLN A 56 4.014 0.435 -21.880 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.220 1.575 -22.382 1.00 0.00 N ATOM 0 H GLN A 56 2.577 0.759 -17.356 1.00 0.00 H new ATOM 0 HA GLN A 56 5.132 0.560 -18.860 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.885 2.661 -18.682 1.00 0.00 H new ATOM 0 HB3 GLN A 56 4.086 2.566 -19.955 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.696 -0.010 -19.616 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.557 1.285 -19.926 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.364 2.036 -22.073 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.471 1.576 -23.371 1.00 0.00 H new ATOM 145 N ASN A 57 5.868 3.149 -18.142 1.00 0.00 N ATOM 146 CA ASN A 57 6.706 4.168 -17.426 1.00 0.00 C ATOM 147 C ASN A 57 7.812 3.494 -16.602 1.00 0.00 C ATOM 148 O ASN A 57 8.339 4.078 -15.674 1.00 0.00 O ATOM 149 CB ASN A 57 5.747 4.939 -16.502 1.00 0.00 C ATOM 150 CG ASN A 57 4.519 5.441 -17.280 1.00 0.00 C ATOM 151 OD1 ASN A 57 3.457 5.599 -16.712 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.611 5.701 -18.558 1.00 0.00 N ATOM 0 H ASN A 57 5.809 3.281 -19.152 1.00 0.00 H new ATOM 0 HA ASN A 57 7.201 4.831 -18.135 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.426 4.293 -15.685 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.269 5.784 -16.054 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.795 6.034 -19.071 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.499 5.571 -19.042 1.00 0.00 H new ATOM 159 N GLY A 58 8.171 2.279 -16.936 1.00 0.00 N ATOM 160 CA GLY A 58 9.249 1.573 -16.177 1.00 0.00 C ATOM 161 C GLY A 58 8.848 1.435 -14.707 1.00 0.00 C ATOM 162 O GLY A 58 9.675 1.531 -13.820 1.00 0.00 O ATOM 0 H GLY A 58 7.763 1.745 -17.703 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.424 0.588 -16.609 1.00 0.00 H new ATOM 0 HA3 GLY A 58 10.184 2.127 -16.257 1.00 0.00 H new ATOM 166 N GLY A 59 7.586 1.211 -14.447 1.00 0.00 N ATOM 167 CA GLY A 59 7.123 1.065 -13.035 1.00 0.00 C ATOM 168 C GLY A 59 7.293 -0.389 -12.588 1.00 0.00 C ATOM 169 O GLY A 59 7.525 -1.270 -13.395 1.00 0.00 O ATOM 0 H GLY A 59 6.855 1.123 -15.153 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.695 1.726 -12.384 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.078 1.362 -12.952 1.00 0.00 H new ATOM 173 N SER A 60 7.175 -0.644 -11.310 1.00 0.00 N ATOM 174 CA SER A 60 7.326 -2.040 -10.802 1.00 0.00 C ATOM 175 C SER A 60 5.967 -2.745 -10.801 1.00 0.00 C ATOM 176 O SER A 60 5.029 -2.303 -10.162 1.00 0.00 O ATOM 177 CB SER A 60 7.858 -1.890 -9.376 1.00 0.00 C ATOM 178 OG SER A 60 9.249 -2.185 -9.362 1.00 0.00 O ATOM 0 H SER A 60 6.980 0.057 -10.595 1.00 0.00 H new ATOM 0 HA SER A 60 7.995 -2.638 -11.421 1.00 0.00 H new ATOM 0 HB2 SER A 60 7.686 -0.876 -9.016 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.325 -2.562 -8.704 1.00 0.00 H new ATOM 0 HG SER A 60 9.595 -2.088 -8.450 1.00 0.00 H new ATOM 184 N CYS A 61 5.854 -3.834 -11.518 1.00 0.00 N ATOM 185 CA CYS A 61 4.556 -4.572 -11.573 1.00 0.00 C ATOM 186 C CYS A 61 4.488 -5.622 -10.461 1.00 0.00 C ATOM 187 O CYS A 61 5.409 -6.393 -10.265 1.00 0.00 O ATOM 188 CB CYS A 61 4.545 -5.240 -12.950 1.00 0.00 C ATOM 189 SG CYS A 61 2.962 -6.080 -13.205 1.00 0.00 S ATOM 0 H CYS A 61 6.607 -4.245 -12.069 1.00 0.00 H new ATOM 0 HA CYS A 61 3.699 -3.913 -11.430 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.702 -4.494 -13.729 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.364 -5.955 -13.025 1.00 0.00 H new ATOM 194 N LYS A 62 3.397 -5.657 -9.739 1.00 0.00 N ATOM 195 CA LYS A 62 3.249 -6.656 -8.639 1.00 0.00 C ATOM 196 C LYS A 62 1.884 -7.344 -8.738 1.00 0.00 C ATOM 197 O LYS A 62 0.897 -6.730 -9.098 1.00 0.00 O ATOM 198 CB LYS A 62 3.350 -5.844 -7.348 1.00 0.00 C ATOM 199 CG LYS A 62 4.112 -6.649 -6.294 1.00 0.00 C ATOM 200 CD LYS A 62 5.593 -6.267 -6.330 1.00 0.00 C ATOM 201 CE LYS A 62 5.861 -5.161 -5.307 1.00 0.00 C ATOM 202 NZ LYS A 62 7.323 -5.238 -5.032 1.00 0.00 N ATOM 0 H LYS A 62 2.599 -5.034 -9.865 1.00 0.00 H new ATOM 0 HA LYS A 62 4.006 -7.439 -8.684 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.861 -4.900 -7.539 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.353 -5.598 -6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.699 -6.454 -5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.996 -7.716 -6.483 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.209 -7.138 -6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.868 -5.927 -7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 62 5.584 -4.183 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.280 -5.315 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.585 -4.509 -4.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 7.556 -6.178 -4.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 7.851 -5.081 -5.914 1.00 0.00 H new ATOM 216 N ASP A 63 1.824 -8.613 -8.422 1.00 0.00 N ATOM 217 CA ASP A 63 0.523 -9.346 -8.496 1.00 0.00 C ATOM 218 C ASP A 63 -0.256 -9.180 -7.186 1.00 0.00 C ATOM 219 O ASP A 63 0.284 -9.352 -6.109 1.00 0.00 O ATOM 220 CB ASP A 63 0.898 -10.815 -8.730 1.00 0.00 C ATOM 221 CG ASP A 63 1.757 -11.332 -7.571 1.00 0.00 C ATOM 222 OD1 ASP A 63 2.873 -10.859 -7.430 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.284 -12.191 -6.846 1.00 0.00 O ATOM 0 H ASP A 63 2.619 -9.173 -8.116 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.119 -8.966 -9.291 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.005 -11.419 -8.821 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.443 -10.914 -9.669 1.00 0.00 H new ATOM 228 N GLN A 64 -1.518 -8.846 -7.274 1.00 0.00 N ATOM 229 CA GLN A 64 -2.339 -8.664 -6.039 1.00 0.00 C ATOM 230 C GLN A 64 -3.521 -9.639 -6.038 1.00 0.00 C ATOM 231 O GLN A 64 -4.604 -9.311 -6.478 1.00 0.00 O ATOM 232 CB GLN A 64 -2.835 -7.219 -6.101 1.00 0.00 C ATOM 233 CG GLN A 64 -1.723 -6.277 -5.634 1.00 0.00 C ATOM 234 CD GLN A 64 -1.744 -6.181 -4.108 1.00 0.00 C ATOM 235 OE1 GLN A 64 -1.009 -6.874 -3.433 1.00 0.00 O ATOM 236 NE2 GLN A 64 -2.562 -5.343 -3.530 1.00 0.00 N ATOM 0 H GLN A 64 -2.017 -8.691 -8.150 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.767 -8.860 -5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.134 -6.969 -7.119 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.717 -7.099 -5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.754 -6.644 -5.973 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.860 -5.289 -6.073 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.179 -4.761 -4.096 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -2.583 -5.271 -2.513 1.00 0.00 H new ATOM 245 N LEU A 65 -3.314 -10.834 -5.539 1.00 0.00 N ATOM 246 CA LEU A 65 -4.411 -11.857 -5.493 1.00 0.00 C ATOM 247 C LEU A 65 -4.984 -12.109 -6.899 1.00 0.00 C ATOM 248 O LEU A 65 -4.558 -13.019 -7.586 1.00 0.00 O ATOM 249 CB LEU A 65 -5.480 -11.284 -4.543 1.00 0.00 C ATOM 250 CG LEU A 65 -5.411 -11.978 -3.174 1.00 0.00 C ATOM 251 CD1 LEU A 65 -5.664 -13.479 -3.336 1.00 0.00 C ATOM 252 CD2 LEU A 65 -4.027 -11.759 -2.550 1.00 0.00 C ATOM 0 H LEU A 65 -2.422 -11.149 -5.157 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.048 -12.821 -5.138 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.330 -10.211 -4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.471 -11.420 -4.977 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.175 -11.552 -2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.613 -13.964 -2.361 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -6.652 -13.637 -3.769 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.907 -13.907 -3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -3.983 -12.253 -1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -3.262 -12.177 -3.205 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -3.851 -10.691 -2.422 1.00 0.00 H new ATOM 264 N GLN A 66 -5.941 -11.321 -7.334 1.00 0.00 N ATOM 265 CA GLN A 66 -6.530 -11.527 -8.691 1.00 0.00 C ATOM 266 C GLN A 66 -6.041 -10.440 -9.651 1.00 0.00 C ATOM 267 O GLN A 66 -5.375 -10.718 -10.630 1.00 0.00 O ATOM 268 CB GLN A 66 -8.042 -11.425 -8.487 1.00 0.00 C ATOM 269 CG GLN A 66 -8.598 -12.792 -8.088 1.00 0.00 C ATOM 270 CD GLN A 66 -9.974 -12.616 -7.444 1.00 0.00 C ATOM 271 OE1 GLN A 66 -10.254 -13.197 -6.414 1.00 0.00 O ATOM 272 NE2 GLN A 66 -10.850 -11.832 -8.011 1.00 0.00 N ATOM 0 H GLN A 66 -6.338 -10.544 -6.805 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.242 -12.485 -9.125 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.266 -10.690 -7.714 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.521 -11.080 -9.403 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -8.675 -13.435 -8.965 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -7.919 -13.283 -7.391 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -10.614 -11.345 -8.875 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.770 -11.707 -7.590 1.00 0.00 H new ATOM 281 N SER A 67 -6.368 -9.202 -9.374 1.00 0.00 N ATOM 282 CA SER A 67 -5.925 -8.088 -10.265 1.00 0.00 C ATOM 283 C SER A 67 -4.430 -7.823 -10.070 1.00 0.00 C ATOM 284 O SER A 67 -3.707 -8.654 -9.552 1.00 0.00 O ATOM 285 CB SER A 67 -6.746 -6.874 -9.831 1.00 0.00 C ATOM 286 OG SER A 67 -6.350 -6.482 -8.523 1.00 0.00 O ATOM 0 H SER A 67 -6.923 -8.915 -8.568 1.00 0.00 H new ATOM 0 HA SER A 67 -6.075 -8.320 -11.320 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.597 -6.051 -10.530 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.809 -7.116 -9.845 1.00 0.00 H new ATOM 0 HG SER A 67 -6.874 -5.703 -8.243 1.00 0.00 H new ATOM 292 N TYR A 68 -3.964 -6.669 -10.479 1.00 0.00 N ATOM 293 CA TYR A 68 -2.515 -6.343 -10.318 1.00 0.00 C ATOM 294 C TYR A 68 -2.343 -4.910 -9.807 1.00 0.00 C ATOM 295 O TYR A 68 -3.299 -4.172 -9.662 1.00 0.00 O ATOM 296 CB TYR A 68 -1.902 -6.494 -11.717 1.00 0.00 C ATOM 297 CG TYR A 68 -2.606 -5.581 -12.699 1.00 0.00 C ATOM 298 CD1 TYR A 68 -3.819 -5.977 -13.276 1.00 0.00 C ATOM 299 CD2 TYR A 68 -2.045 -4.343 -13.029 1.00 0.00 C ATOM 300 CE1 TYR A 68 -4.469 -5.133 -14.184 1.00 0.00 C ATOM 301 CE2 TYR A 68 -2.694 -3.499 -13.938 1.00 0.00 C ATOM 302 CZ TYR A 68 -3.907 -3.895 -14.515 1.00 0.00 C ATOM 303 OH TYR A 68 -4.547 -3.063 -15.411 1.00 0.00 O ATOM 0 H TYR A 68 -4.525 -5.939 -10.917 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.031 -6.998 -9.593 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.839 -6.254 -11.684 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.985 -7.529 -12.048 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.253 -6.933 -13.021 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.110 -4.038 -12.582 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -5.405 -5.437 -14.629 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.260 -2.544 -14.194 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.516 -3.125 -15.280 1.00 0.00 H new ATOM 313 N ILE A 69 -1.125 -4.517 -9.538 1.00 0.00 N ATOM 314 CA ILE A 69 -0.866 -3.136 -9.040 1.00 0.00 C ATOM 315 C ILE A 69 0.480 -2.638 -9.574 1.00 0.00 C ATOM 316 O ILE A 69 1.514 -3.232 -9.324 1.00 0.00 O ATOM 317 CB ILE A 69 -0.847 -3.259 -7.510 1.00 0.00 C ATOM 318 CG1 ILE A 69 -0.589 -1.884 -6.887 1.00 0.00 C ATOM 319 CG2 ILE A 69 0.256 -4.229 -7.073 1.00 0.00 C ATOM 320 CD1 ILE A 69 -1.269 -1.808 -5.519 1.00 0.00 C ATOM 0 H ILE A 69 -0.294 -5.099 -9.643 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.619 -2.421 -9.370 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.812 -3.639 -7.174 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.483 -1.716 -6.782 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.972 -1.100 -7.540 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.261 -4.309 -5.986 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.070 -5.211 -7.508 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.223 -3.858 -7.414 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.086 -0.829 -5.075 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.342 -1.957 -5.637 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.865 -2.583 -4.868 1.00 0.00 H new ATOM 332 N CYS A 70 0.473 -1.561 -10.317 1.00 0.00 N ATOM 333 CA CYS A 70 1.748 -1.027 -10.879 1.00 0.00 C ATOM 334 C CYS A 70 2.379 -0.016 -9.918 1.00 0.00 C ATOM 335 O CYS A 70 1.713 0.864 -9.405 1.00 0.00 O ATOM 336 CB CYS A 70 1.355 -0.338 -12.187 1.00 0.00 C ATOM 337 SG CYS A 70 0.871 -1.579 -13.413 1.00 0.00 S ATOM 0 H CYS A 70 -0.363 -1.028 -10.559 1.00 0.00 H new ATOM 0 HA CYS A 70 2.482 -1.817 -11.036 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.531 0.353 -12.011 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.191 0.252 -12.563 1.00 0.00 H new ATOM 342 N PHE A 71 3.660 -0.132 -9.687 1.00 0.00 N ATOM 343 CA PHE A 71 4.355 0.823 -8.775 1.00 0.00 C ATOM 344 C PHE A 71 5.123 1.851 -9.609 1.00 0.00 C ATOM 345 O PHE A 71 6.339 1.895 -9.597 1.00 0.00 O ATOM 346 CB PHE A 71 5.314 -0.037 -7.952 1.00 0.00 C ATOM 347 CG PHE A 71 4.554 -0.715 -6.837 1.00 0.00 C ATOM 348 CD1 PHE A 71 4.281 -0.021 -5.653 1.00 0.00 C ATOM 349 CD2 PHE A 71 4.124 -2.038 -6.988 1.00 0.00 C ATOM 350 CE1 PHE A 71 3.576 -0.650 -4.619 1.00 0.00 C ATOM 351 CE2 PHE A 71 3.419 -2.668 -5.956 1.00 0.00 C ATOM 352 CZ PHE A 71 3.145 -1.973 -4.771 1.00 0.00 C ATOM 0 H PHE A 71 4.258 -0.851 -10.093 1.00 0.00 H new ATOM 0 HA PHE A 71 3.667 1.374 -8.134 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.788 -0.783 -8.589 1.00 0.00 H new ATOM 0 HB3 PHE A 71 6.111 0.582 -7.539 1.00 0.00 H new ATOM 0 HD1 PHE A 71 4.614 1.000 -5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.336 -2.573 -7.902 1.00 0.00 H new ATOM 0 HE1 PHE A 71 3.365 -0.115 -3.705 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.087 -3.689 -6.073 1.00 0.00 H new ATOM 0 HZ PHE A 71 2.601 -2.458 -3.974 1.00 0.00 H new ATOM 362 N CYS A 72 4.414 2.666 -10.346 1.00 0.00 N ATOM 363 CA CYS A 72 5.081 3.689 -11.206 1.00 0.00 C ATOM 364 C CYS A 72 5.444 4.929 -10.388 1.00 0.00 C ATOM 365 O CYS A 72 5.160 5.015 -9.209 1.00 0.00 O ATOM 366 CB CYS A 72 4.047 4.036 -12.276 1.00 0.00 C ATOM 367 SG CYS A 72 3.727 2.571 -13.287 1.00 0.00 S ATOM 0 H CYS A 72 3.395 2.667 -10.389 1.00 0.00 H new ATOM 0 HA CYS A 72 6.011 3.318 -11.637 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.124 4.380 -11.809 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.411 4.852 -12.901 1.00 0.00 H new ATOM 372 N LEU A 73 6.069 5.891 -11.017 1.00 0.00 N ATOM 373 CA LEU A 73 6.459 7.139 -10.292 1.00 0.00 C ATOM 374 C LEU A 73 5.202 7.851 -9.758 1.00 0.00 C ATOM 375 O LEU A 73 4.120 7.660 -10.280 1.00 0.00 O ATOM 376 CB LEU A 73 7.170 8.004 -11.340 1.00 0.00 C ATOM 377 CG LEU A 73 8.684 7.937 -11.126 1.00 0.00 C ATOM 378 CD1 LEU A 73 9.187 6.535 -11.482 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.370 8.966 -12.027 1.00 0.00 C ATOM 0 H LEU A 73 6.327 5.867 -12.004 1.00 0.00 H new ATOM 0 HA LEU A 73 7.100 6.939 -9.433 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.919 7.657 -12.342 1.00 0.00 H new ATOM 0 HB3 LEU A 73 6.828 9.036 -11.266 1.00 0.00 H new ATOM 0 HG LEU A 73 8.915 8.153 -10.083 1.00 0.00 H new ATOM 0 HD11 LEU A 73 10.265 6.486 -11.330 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.697 5.800 -10.844 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.958 6.320 -12.526 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.449 8.920 -11.876 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.140 8.747 -13.070 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.011 9.965 -11.778 1.00 0.00 H new ATOM 391 N PRO A 74 5.377 8.651 -8.727 1.00 0.00 N ATOM 392 CA PRO A 74 4.223 9.374 -8.131 1.00 0.00 C ATOM 393 C PRO A 74 3.650 10.408 -9.108 1.00 0.00 C ATOM 394 O PRO A 74 2.554 10.902 -8.917 1.00 0.00 O ATOM 395 CB PRO A 74 4.819 10.049 -6.896 1.00 0.00 C ATOM 396 CG PRO A 74 6.277 10.169 -7.196 1.00 0.00 C ATOM 397 CD PRO A 74 6.635 8.970 -8.030 1.00 0.00 C ATOM 0 HA PRO A 74 3.391 8.713 -7.890 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.369 11.026 -6.723 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.647 9.455 -5.998 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.489 11.094 -7.733 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.863 10.193 -6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.438 9.194 -8.732 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.975 8.138 -7.413 1.00 0.00 H new ATOM 405 N ALA A 75 4.371 10.737 -10.152 1.00 0.00 N ATOM 406 CA ALA A 75 3.855 11.734 -11.136 1.00 0.00 C ATOM 407 C ALA A 75 3.158 11.027 -12.305 1.00 0.00 C ATOM 408 O ALA A 75 2.969 11.607 -13.359 1.00 0.00 O ATOM 409 CB ALA A 75 5.095 12.483 -11.625 1.00 0.00 C ATOM 0 H ALA A 75 5.294 10.357 -10.364 1.00 0.00 H new ATOM 0 HA ALA A 75 3.119 12.404 -10.692 1.00 0.00 H new ATOM 0 HB1 ALA A 75 4.800 13.237 -12.355 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.584 12.967 -10.780 1.00 0.00 H new ATOM 0 HB3 ALA A 75 5.786 11.779 -12.089 1.00 0.00 H new ATOM 415 N PHE A 76 2.777 9.781 -12.135 1.00 0.00 N ATOM 416 CA PHE A 76 2.097 9.046 -13.246 1.00 0.00 C ATOM 417 C PHE A 76 0.729 8.533 -12.789 1.00 0.00 C ATOM 418 O PHE A 76 0.457 8.435 -11.607 1.00 0.00 O ATOM 419 CB PHE A 76 3.029 7.879 -13.570 1.00 0.00 C ATOM 420 CG PHE A 76 4.302 8.411 -14.182 1.00 0.00 C ATOM 421 CD1 PHE A 76 5.236 9.079 -13.382 1.00 0.00 C ATOM 422 CD2 PHE A 76 4.552 8.230 -15.547 1.00 0.00 C ATOM 423 CE1 PHE A 76 6.420 9.567 -13.947 1.00 0.00 C ATOM 424 CE2 PHE A 76 5.736 8.717 -16.112 1.00 0.00 C ATOM 425 CZ PHE A 76 6.670 9.386 -15.311 1.00 0.00 C ATOM 0 H PHE A 76 2.908 9.245 -11.277 1.00 0.00 H new ATOM 0 HA PHE A 76 1.918 9.681 -14.114 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.255 7.317 -12.664 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.541 7.190 -14.259 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.043 9.218 -12.328 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.831 7.714 -16.164 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.140 10.083 -13.330 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.929 8.577 -17.165 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.584 9.762 -15.747 1.00 0.00 H new ATOM 435 N GLU A 77 -0.132 8.209 -13.721 1.00 0.00 N ATOM 436 CA GLU A 77 -1.488 7.702 -13.351 1.00 0.00 C ATOM 437 C GLU A 77 -2.009 6.739 -14.422 1.00 0.00 C ATOM 438 O GLU A 77 -1.411 6.580 -15.472 1.00 0.00 O ATOM 439 CB GLU A 77 -2.370 8.949 -13.278 1.00 0.00 C ATOM 440 CG GLU A 77 -3.361 8.810 -12.121 1.00 0.00 C ATOM 441 CD GLU A 77 -2.732 9.361 -10.840 1.00 0.00 C ATOM 442 OE1 GLU A 77 -2.673 10.572 -10.706 1.00 0.00 O ATOM 443 OE2 GLU A 77 -2.319 8.562 -10.015 1.00 0.00 O ATOM 0 H GLU A 77 0.046 8.274 -14.723 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.478 7.152 -12.410 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.752 9.836 -13.136 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.908 9.082 -14.217 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.280 9.350 -12.349 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -3.632 7.763 -11.984 1.00 0.00 H new ATOM 450 N GLY A 78 -3.120 6.098 -14.161 1.00 0.00 N ATOM 451 CA GLY A 78 -3.694 5.141 -15.153 1.00 0.00 C ATOM 452 C GLY A 78 -3.551 3.713 -14.625 1.00 0.00 C ATOM 453 O GLY A 78 -2.626 3.402 -13.898 1.00 0.00 O ATOM 0 H GLY A 78 -3.656 6.197 -13.299 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.745 5.371 -15.330 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.180 5.240 -16.109 1.00 0.00 H new ATOM 457 N ARG A 79 -4.459 2.839 -14.987 1.00 0.00 N ATOM 458 CA ARG A 79 -4.379 1.421 -14.509 1.00 0.00 C ATOM 459 C ARG A 79 -3.059 0.790 -14.962 1.00 0.00 C ATOM 460 O ARG A 79 -2.366 0.157 -14.188 1.00 0.00 O ATOM 461 CB ARG A 79 -5.566 0.706 -15.156 1.00 0.00 C ATOM 462 CG ARG A 79 -6.063 -0.403 -14.225 1.00 0.00 C ATOM 463 CD ARG A 79 -7.538 -0.691 -14.515 1.00 0.00 C ATOM 464 NE ARG A 79 -8.274 0.538 -14.078 1.00 0.00 N ATOM 465 CZ ARG A 79 -9.590 0.556 -14.000 1.00 0.00 C ATOM 466 NH1 ARG A 79 -10.297 -0.546 -14.090 1.00 0.00 N ATOM 467 NH2 ARG A 79 -10.202 1.693 -13.817 1.00 0.00 N ATOM 0 H ARG A 79 -5.253 3.046 -15.593 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.413 1.351 -13.422 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.369 1.417 -15.353 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.270 0.284 -16.117 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.470 -1.306 -14.369 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.938 -0.102 -13.185 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.699 -0.890 -15.575 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.882 -1.570 -13.970 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.747 1.377 -13.836 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.829 -1.443 -14.223 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -11.314 -0.506 -14.027 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -9.663 2.555 -13.736 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.220 1.720 -13.755 1.00 0.00 H new ATOM 481 N ASN A 80 -2.708 0.972 -16.209 1.00 0.00 N ATOM 482 CA ASN A 80 -1.429 0.402 -16.724 1.00 0.00 C ATOM 483 C ASN A 80 -0.372 1.505 -16.820 1.00 0.00 C ATOM 484 O ASN A 80 0.533 1.444 -17.629 1.00 0.00 O ATOM 485 CB ASN A 80 -1.767 -0.142 -18.113 1.00 0.00 C ATOM 486 CG ASN A 80 -2.645 -1.387 -17.974 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.685 -1.483 -18.595 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.266 -2.353 -17.182 1.00 0.00 N ATOM 0 H ASN A 80 -3.255 1.493 -16.894 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.026 -0.374 -16.074 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.286 0.618 -18.697 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.852 -0.388 -18.652 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.843 -3.189 -17.084 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.393 -2.272 -16.661 1.00 0.00 H new ATOM 495 N CYS A 81 -0.488 2.522 -15.995 1.00 0.00 N ATOM 496 CA CYS A 81 0.495 3.653 -16.017 1.00 0.00 C ATOM 497 C CYS A 81 0.613 4.241 -17.426 1.00 0.00 C ATOM 498 O CYS A 81 1.697 4.385 -17.960 1.00 0.00 O ATOM 499 CB CYS A 81 1.828 3.050 -15.569 1.00 0.00 C ATOM 500 SG CYS A 81 1.781 2.738 -13.791 1.00 0.00 S ATOM 0 H CYS A 81 -1.230 2.616 -15.301 1.00 0.00 H new ATOM 0 HA CYS A 81 0.183 4.468 -15.364 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.018 2.121 -16.107 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.646 3.730 -15.808 1.00 0.00 H new ATOM 505 N GLU A 82 -0.495 4.586 -18.028 1.00 0.00 N ATOM 506 CA GLU A 82 -0.454 5.173 -19.401 1.00 0.00 C ATOM 507 C GLU A 82 -0.894 6.642 -19.366 1.00 0.00 C ATOM 508 O GLU A 82 -1.350 7.182 -20.357 1.00 0.00 O ATOM 509 CB GLU A 82 -1.433 4.332 -20.231 1.00 0.00 C ATOM 510 CG GLU A 82 -2.833 4.387 -19.609 1.00 0.00 C ATOM 511 CD GLU A 82 -3.858 3.852 -20.610 1.00 0.00 C ATOM 512 OE1 GLU A 82 -4.243 4.603 -21.492 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.243 2.702 -20.477 1.00 0.00 O ATOM 0 H GLU A 82 -1.428 4.487 -17.628 1.00 0.00 H new ATOM 0 HA GLU A 82 0.550 5.155 -19.824 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -1.467 4.704 -21.255 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -1.088 3.299 -20.278 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.859 3.795 -18.694 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -3.080 5.412 -19.333 1.00 0.00 H new ATOM 520 N THR A 83 -0.761 7.291 -18.233 1.00 0.00 N ATOM 521 CA THR A 83 -1.169 8.724 -18.133 1.00 0.00 C ATOM 522 C THR A 83 -0.175 9.497 -17.264 1.00 0.00 C ATOM 523 O THR A 83 -0.135 9.336 -16.059 1.00 0.00 O ATOM 524 CB THR A 83 -2.549 8.696 -17.475 1.00 0.00 C ATOM 525 OG1 THR A 83 -3.425 7.889 -18.251 1.00 0.00 O ATOM 526 CG2 THR A 83 -3.104 10.117 -17.387 1.00 0.00 C ATOM 0 H THR A 83 -0.387 6.888 -17.374 1.00 0.00 H new ATOM 0 HA THR A 83 -1.190 9.217 -19.105 1.00 0.00 H new ATOM 0 HB THR A 83 -2.465 8.280 -16.471 1.00 0.00 H new ATOM 0 HG1 THR A 83 -4.310 7.868 -17.830 1.00 0.00 H new ATOM 0 HG21 THR A 83 -4.088 10.095 -16.918 1.00 0.00 H new ATOM 0 HG22 THR A 83 -2.431 10.734 -16.791 1.00 0.00 H new ATOM 0 HG23 THR A 83 -3.189 10.537 -18.389 1.00 0.00 H new ATOM 534 N HIS A 84 0.628 10.336 -17.870 1.00 0.00 N ATOM 535 CA HIS A 84 1.625 11.126 -17.087 1.00 0.00 C ATOM 536 C HIS A 84 0.963 12.372 -16.492 1.00 0.00 C ATOM 537 O HIS A 84 0.325 13.137 -17.190 1.00 0.00 O ATOM 538 CB HIS A 84 2.702 11.520 -18.098 1.00 0.00 C ATOM 539 CG HIS A 84 3.978 11.845 -17.371 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.224 11.669 -17.951 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.217 12.338 -16.112 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.148 12.048 -17.049 1.00 0.00 C ATOM 543 NE2 HIS A 84 5.588 12.465 -15.911 1.00 0.00 N ATOM 0 H HIS A 84 0.635 10.508 -18.875 1.00 0.00 H new ATOM 0 HA HIS A 84 2.039 10.558 -16.253 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.870 10.705 -18.803 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.373 12.381 -18.679 1.00 0.00 H new ATOM 0 HD2 HIS A 84 3.456 12.589 -15.388 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.213 12.018 -17.224 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.063 12.804 -15.074 1.00 0.00 H new ATOM 551 N LYS A 85 1.113 12.577 -15.208 1.00 0.00 N ATOM 552 CA LYS A 85 0.495 13.772 -14.558 1.00 0.00 C ATOM 553 C LYS A 85 1.393 14.998 -14.747 1.00 0.00 C ATOM 554 O LYS A 85 2.575 14.962 -14.461 1.00 0.00 O ATOM 555 CB LYS A 85 0.389 13.408 -13.077 1.00 0.00 C ATOM 556 CG LYS A 85 -0.632 12.283 -12.900 1.00 0.00 C ATOM 557 CD LYS A 85 -2.040 12.876 -12.832 1.00 0.00 C ATOM 558 CE LYS A 85 -2.181 13.713 -11.559 1.00 0.00 C ATOM 559 NZ LYS A 85 -3.650 13.839 -11.343 1.00 0.00 N ATOM 0 H LYS A 85 1.638 11.967 -14.581 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.476 14.020 -14.986 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.362 13.094 -12.698 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.088 14.281 -12.498 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.562 11.580 -13.730 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.418 11.723 -11.990 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.228 13.495 -13.709 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -2.783 12.078 -12.839 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -1.697 13.227 -10.711 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.714 14.691 -11.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.828 14.401 -10.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -4.082 14.311 -12.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -4.066 12.893 -11.229 1.00 0.00 H new ATOM 573 N ASP A 86 0.835 16.083 -15.223 1.00 0.00 N ATOM 574 CA ASP A 86 1.647 17.319 -15.433 1.00 0.00 C ATOM 575 C ASP A 86 1.031 18.493 -14.669 1.00 0.00 C ATOM 576 O ASP A 86 1.138 19.634 -15.077 1.00 0.00 O ATOM 577 CB ASP A 86 1.597 17.574 -16.940 1.00 0.00 C ATOM 578 CG ASP A 86 2.890 18.260 -17.385 1.00 0.00 C ATOM 579 OD1 ASP A 86 3.904 17.586 -17.445 1.00 0.00 O ATOM 580 OD2 ASP A 86 2.843 19.448 -17.659 1.00 0.00 O ATOM 0 H ASP A 86 -0.150 16.165 -15.475 1.00 0.00 H new ATOM 0 HA ASP A 86 2.669 17.208 -15.072 1.00 0.00 H new ATOM 0 HB2 ASP A 86 1.470 16.633 -17.475 1.00 0.00 H new ATOM 0 HB3 ASP A 86 0.738 18.199 -17.186 1.00 0.00 H new ATOM 585 N ASP A 87 0.388 18.219 -13.562 1.00 0.00 N ATOM 586 CA ASP A 87 -0.240 19.312 -12.762 1.00 0.00 C ATOM 587 C ASP A 87 0.439 19.425 -11.395 1.00 0.00 C ATOM 588 O ASP A 87 1.149 20.376 -11.122 1.00 0.00 O ATOM 589 CB ASP A 87 -1.702 18.896 -12.602 1.00 0.00 C ATOM 590 CG ASP A 87 -2.467 19.207 -13.890 1.00 0.00 C ATOM 591 OD1 ASP A 87 -2.567 20.375 -14.230 1.00 0.00 O ATOM 592 OD2 ASP A 87 -2.939 18.272 -14.516 1.00 0.00 O ATOM 0 H ASP A 87 0.271 17.282 -13.177 1.00 0.00 H new ATOM 0 HA ASP A 87 -0.144 20.284 -13.245 1.00 0.00 H new ATOM 0 HB2 ASP A 87 -1.765 17.831 -12.377 1.00 0.00 H new ATOM 0 HB3 ASP A 87 -2.152 19.426 -11.763 1.00 0.00 H new ATOM 597 N GLY A 88 0.225 18.461 -10.536 1.00 0.00 N ATOM 598 CA GLY A 88 0.854 18.502 -9.183 1.00 0.00 C ATOM 599 C GLY A 88 -0.231 18.677 -8.120 1.00 0.00 C ATOM 600 O GLY A 88 -1.372 18.299 -8.318 1.00 0.00 O ATOM 0 H GLY A 88 -0.360 17.645 -10.715 1.00 0.00 H new ATOM 0 HA2 GLY A 88 1.411 17.583 -9.001 1.00 0.00 H new ATOM 0 HA3 GLY A 88 1.568 19.324 -9.127 1.00 0.00 H new ATOM 604 N SER A 89 0.115 19.247 -6.994 1.00 0.00 N ATOM 605 CA SER A 89 -0.890 19.452 -5.909 1.00 0.00 C ATOM 606 C SER A 89 -1.446 20.877 -5.965 1.00 0.00 C ATOM 607 O SER A 89 -2.608 21.087 -6.256 1.00 0.00 O ATOM 608 CB SER A 89 -0.120 19.228 -4.609 1.00 0.00 C ATOM 609 OG SER A 89 1.011 20.088 -4.578 1.00 0.00 O ATOM 0 H SER A 89 1.055 19.580 -6.779 1.00 0.00 H new ATOM 0 HA SER A 89 -1.740 18.776 -6.001 1.00 0.00 H new ATOM 0 HB2 SER A 89 -0.765 19.425 -3.753 1.00 0.00 H new ATOM 0 HB3 SER A 89 0.198 18.188 -4.536 1.00 0.00 H new ATOM 0 HG SER A 89 1.506 19.948 -3.744 1.00 0.00 H new ATOM 615 N ALA A 90 -0.621 21.855 -5.689 1.00 0.00 N ATOM 616 CA ALA A 90 -1.091 23.272 -5.724 1.00 0.00 C ATOM 617 C ALA A 90 -0.609 23.959 -7.005 1.00 0.00 C ATOM 618 O ALA A 90 -1.221 24.940 -7.394 1.00 0.00 O ATOM 619 CB ALA A 90 -0.462 23.929 -4.494 1.00 0.00 C ATOM 620 OXT ALA A 90 0.363 23.491 -7.574 1.00 0.00 O ATOM 0 H ALA A 90 0.361 21.732 -5.440 1.00 0.00 H new ATOM 0 HA ALA A 90 -2.178 23.346 -5.715 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -0.761 24.976 -4.448 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -0.800 23.415 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 90 0.624 23.864 -4.562 1.00 0.00 H new TER 626 ALA A 90