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 180:sc= 0 USER MOD Set 1.2: A 80 ASN : amide:sc= -1.57 K(o=-1.6,f=-0.25) USER MOD Single : A 45 SER OG : rot -32:sc= 0.604 USER MOD Single : A 49 GLN : amide:sc= -2.6 K(o=-2.6,f=-3.7!) USER MOD Single : A 52 SER OG : rot 180:sc= 0.0687 USER MOD Single : A 53 SER OG : rot -7:sc= 0.511 USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 57 ASN : amide:sc= -2.51 K(o=-2.5,f=-3.8!) 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= -0.253 X(o=-0.25,f=-0.27) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot -75:sc= 1.12 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0486 USER MOD Single : A 84 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-0.32) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 SER OG : rot 180:sc= -0.0722 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 45 -4.340 -17.158 -3.958 1.00 0.00 N ATOM 2 CA SER A 45 -4.592 -17.780 -5.290 1.00 0.00 C ATOM 3 C SER A 45 -4.553 -16.713 -6.388 1.00 0.00 C ATOM 4 O SER A 45 -5.568 -16.150 -6.753 1.00 0.00 O ATOM 5 CB SER A 45 -5.989 -18.390 -5.184 1.00 0.00 C ATOM 6 OG SER A 45 -6.860 -17.460 -4.553 1.00 0.00 O ATOM 0 HA SER A 45 -3.840 -18.526 -5.546 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.364 -18.643 -6.176 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.951 -19.317 -4.612 1.00 0.00 H new ATOM 0 HG SER A 45 -6.355 -16.927 -3.904 1.00 0.00 H new ATOM 14 N ASP A 46 -3.388 -16.434 -6.914 1.00 0.00 N ATOM 15 CA ASP A 46 -3.272 -15.404 -7.990 1.00 0.00 C ATOM 16 C ASP A 46 -2.485 -15.965 -9.180 1.00 0.00 C ATOM 17 O ASP A 46 -1.413 -16.516 -9.019 1.00 0.00 O ATOM 18 CB ASP A 46 -2.522 -14.230 -7.347 1.00 0.00 C ATOM 19 CG ASP A 46 -1.155 -14.696 -6.833 1.00 0.00 C ATOM 20 OD1 ASP A 46 -1.129 -15.409 -5.843 1.00 0.00 O ATOM 21 OD2 ASP A 46 -0.162 -14.332 -7.439 1.00 0.00 O ATOM 0 H ASP A 46 -2.510 -16.876 -6.644 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.246 -15.098 -8.372 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.392 -13.429 -8.075 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.108 -13.821 -6.524 1.00 0.00 H new ATOM 26 N GLY A 47 -3.015 -15.827 -10.369 1.00 0.00 N ATOM 27 CA GLY A 47 -2.307 -16.349 -11.575 1.00 0.00 C ATOM 28 C GLY A 47 -1.234 -15.350 -12.013 1.00 0.00 C ATOM 29 O GLY A 47 -0.655 -14.653 -11.200 1.00 0.00 O ATOM 0 H GLY A 47 -3.910 -15.374 -10.556 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.851 -17.314 -11.352 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -3.018 -16.512 -12.385 1.00 0.00 H new ATOM 33 N ASP A 48 -0.967 -15.276 -13.292 1.00 0.00 N ATOM 34 CA ASP A 48 0.069 -14.323 -13.793 1.00 0.00 C ATOM 35 C ASP A 48 -0.597 -13.130 -14.483 1.00 0.00 C ATOM 36 O ASP A 48 -1.257 -13.276 -15.494 1.00 0.00 O ATOM 37 CB ASP A 48 0.895 -15.129 -14.796 1.00 0.00 C ATOM 38 CG ASP A 48 2.360 -14.697 -14.716 1.00 0.00 C ATOM 39 OD1 ASP A 48 2.600 -13.521 -14.498 1.00 0.00 O ATOM 40 OD2 ASP A 48 3.219 -15.550 -14.873 1.00 0.00 O ATOM 0 H ASP A 48 -1.423 -15.836 -14.013 1.00 0.00 H new ATOM 0 HA ASP A 48 0.683 -13.920 -12.988 1.00 0.00 H new ATOM 0 HB2 ASP A 48 0.807 -16.194 -14.583 1.00 0.00 H new ATOM 0 HB3 ASP A 48 0.514 -14.973 -15.805 1.00 0.00 H new ATOM 45 N GLN A 49 -0.431 -11.951 -13.938 1.00 0.00 N ATOM 46 CA GLN A 49 -1.051 -10.740 -14.554 1.00 0.00 C ATOM 47 C GLN A 49 0.033 -9.797 -15.087 1.00 0.00 C ATOM 48 O GLN A 49 -0.192 -9.044 -16.015 1.00 0.00 O ATOM 49 CB GLN A 49 -1.829 -10.075 -13.418 1.00 0.00 C ATOM 50 CG GLN A 49 -2.934 -11.017 -12.935 1.00 0.00 C ATOM 51 CD GLN A 49 -2.428 -11.831 -11.743 1.00 0.00 C ATOM 52 OE1 GLN A 49 -1.574 -11.382 -11.004 1.00 0.00 O ATOM 53 NE2 GLN A 49 -2.922 -13.018 -11.521 1.00 0.00 N ATOM 0 H GLN A 49 0.109 -11.775 -13.091 1.00 0.00 H new ATOM 0 HA GLN A 49 -1.693 -10.990 -15.399 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.156 -9.834 -12.595 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.262 -9.135 -13.761 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.816 -10.443 -12.649 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.236 -11.684 -13.742 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.639 -13.396 -12.140 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.591 -13.568 -10.728 1.00 0.00 H new ATOM 62 N CYS A 50 1.206 -9.835 -14.504 1.00 0.00 N ATOM 63 CA CYS A 50 2.311 -8.943 -14.972 1.00 0.00 C ATOM 64 C CYS A 50 3.228 -9.695 -15.940 1.00 0.00 C ATOM 65 O CYS A 50 4.409 -9.416 -16.030 1.00 0.00 O ATOM 66 CB CYS A 50 3.074 -8.559 -13.703 1.00 0.00 C ATOM 67 SG CYS A 50 2.010 -7.558 -12.637 1.00 0.00 S ATOM 0 H CYS A 50 1.446 -10.446 -13.723 1.00 0.00 H new ATOM 0 HA CYS A 50 1.936 -8.069 -15.505 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.396 -9.456 -13.174 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.974 -8.002 -13.962 1.00 0.00 H new ATOM 72 N ALA A 51 2.693 -10.648 -16.661 1.00 0.00 N ATOM 73 CA ALA A 51 3.529 -11.427 -17.624 1.00 0.00 C ATOM 74 C ALA A 51 3.522 -10.762 -19.004 1.00 0.00 C ATOM 75 O ALA A 51 4.447 -10.918 -19.778 1.00 0.00 O ATOM 76 CB ALA A 51 2.871 -12.805 -17.692 1.00 0.00 C ATOM 0 H ALA A 51 1.711 -10.921 -16.624 1.00 0.00 H new ATOM 0 HA ALA A 51 4.571 -11.483 -17.309 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.427 -13.440 -18.381 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.872 -13.258 -16.700 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.844 -12.701 -18.043 1.00 0.00 H new ATOM 82 N SER A 52 2.484 -10.026 -19.318 1.00 0.00 N ATOM 83 CA SER A 52 2.414 -9.355 -20.652 1.00 0.00 C ATOM 84 C SER A 52 2.747 -7.862 -20.532 1.00 0.00 C ATOM 85 O SER A 52 2.382 -7.076 -21.384 1.00 0.00 O ATOM 86 CB SER A 52 0.969 -9.544 -21.110 1.00 0.00 C ATOM 87 OG SER A 52 0.093 -9.293 -20.018 1.00 0.00 O ATOM 0 H SER A 52 1.683 -9.861 -18.708 1.00 0.00 H new ATOM 0 HA SER A 52 3.131 -9.776 -21.357 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.745 -8.866 -21.934 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.823 -10.558 -21.482 1.00 0.00 H new ATOM 0 HG SER A 52 -0.835 -9.412 -20.309 1.00 0.00 H new ATOM 93 N SER A 53 3.438 -7.469 -19.485 1.00 0.00 N ATOM 94 CA SER A 53 3.809 -6.024 -19.298 1.00 0.00 C ATOM 95 C SER A 53 2.597 -5.095 -19.528 1.00 0.00 C ATOM 96 O SER A 53 2.609 -4.280 -20.429 1.00 0.00 O ATOM 97 CB SER A 53 4.912 -5.758 -20.328 1.00 0.00 C ATOM 98 OG SER A 53 4.335 -5.591 -21.617 1.00 0.00 O ATOM 0 H SER A 53 3.764 -8.092 -18.746 1.00 0.00 H new ATOM 0 HA SER A 53 4.145 -5.824 -18.280 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.473 -4.865 -20.052 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.619 -6.588 -20.340 1.00 0.00 H new ATOM 0 HG SER A 53 3.378 -5.797 -21.576 1.00 0.00 H new ATOM 104 N PRO A 54 1.583 -5.243 -18.703 1.00 0.00 N ATOM 105 CA PRO A 54 0.370 -4.397 -18.844 1.00 0.00 C ATOM 106 C PRO A 54 0.660 -2.955 -18.410 1.00 0.00 C ATOM 107 O PRO A 54 0.004 -2.027 -18.842 1.00 0.00 O ATOM 108 CB PRO A 54 -0.640 -5.053 -17.906 1.00 0.00 C ATOM 109 CG PRO A 54 0.185 -5.777 -16.892 1.00 0.00 C ATOM 110 CD PRO A 54 1.460 -6.189 -17.579 1.00 0.00 C ATOM 0 HA PRO A 54 0.014 -4.336 -19.872 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.281 -4.309 -17.434 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.292 -5.739 -18.446 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.397 -5.135 -16.037 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.348 -6.649 -16.512 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.315 -6.122 -16.906 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.409 -7.220 -17.929 1.00 0.00 H new ATOM 118 N CYS A 55 1.635 -2.764 -17.556 1.00 0.00 N ATOM 119 CA CYS A 55 1.970 -1.385 -17.087 1.00 0.00 C ATOM 120 C CYS A 55 3.263 -0.902 -17.750 1.00 0.00 C ATOM 121 O CYS A 55 4.182 -1.669 -17.965 1.00 0.00 O ATOM 122 CB CYS A 55 2.136 -1.518 -15.572 1.00 0.00 C ATOM 123 SG CYS A 55 0.544 -1.988 -14.848 1.00 0.00 S ATOM 0 H CYS A 55 2.214 -3.506 -17.163 1.00 0.00 H new ATOM 0 HA CYS A 55 1.203 -0.654 -17.343 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.892 -2.268 -15.340 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.481 -0.576 -15.146 1.00 0.00 H new ATOM 128 N GLN A 56 3.331 0.362 -18.087 1.00 0.00 N ATOM 129 CA GLN A 56 4.556 0.900 -18.753 1.00 0.00 C ATOM 130 C GLN A 56 5.152 2.060 -17.936 1.00 0.00 C ATOM 131 O GLN A 56 5.012 2.112 -16.729 1.00 0.00 O ATOM 132 CB GLN A 56 4.065 1.371 -20.130 1.00 0.00 C ATOM 133 CG GLN A 56 3.025 2.484 -19.963 1.00 0.00 C ATOM 134 CD GLN A 56 2.689 3.079 -21.332 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.527 3.690 -21.964 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.488 2.924 -21.819 1.00 0.00 N ATOM 0 H GLN A 56 2.590 1.045 -17.929 1.00 0.00 H new ATOM 0 HA GLN A 56 5.351 0.159 -18.838 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.906 1.734 -20.721 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.630 0.534 -20.676 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.124 2.087 -19.496 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.411 3.260 -19.302 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.785 2.411 -21.288 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.253 3.316 -22.731 1.00 0.00 H new ATOM 145 N ASN A 57 5.824 2.986 -18.586 1.00 0.00 N ATOM 146 CA ASN A 57 6.442 4.146 -17.862 1.00 0.00 C ATOM 147 C ASN A 57 7.365 3.657 -16.742 1.00 0.00 C ATOM 148 O ASN A 57 7.561 4.330 -15.748 1.00 0.00 O ATOM 149 CB ASN A 57 5.271 4.953 -17.288 1.00 0.00 C ATOM 150 CG ASN A 57 4.669 5.834 -18.386 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.324 6.145 -19.362 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.439 6.255 -18.267 1.00 0.00 N ATOM 0 H ASN A 57 5.971 2.986 -19.595 1.00 0.00 H new ATOM 0 HA ASN A 57 7.055 4.752 -18.529 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.512 4.279 -16.891 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.614 5.571 -16.458 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.029 6.844 -18.992 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.888 5.995 -17.449 1.00 0.00 H new ATOM 159 N GLY A 58 7.939 2.490 -16.904 1.00 0.00 N ATOM 160 CA GLY A 58 8.860 1.947 -15.861 1.00 0.00 C ATOM 161 C GLY A 58 8.108 1.784 -14.538 1.00 0.00 C ATOM 162 O GLY A 58 8.659 1.995 -13.474 1.00 0.00 O ATOM 0 H GLY A 58 7.808 1.889 -17.718 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.261 0.986 -16.182 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.708 2.618 -15.727 1.00 0.00 H new ATOM 166 N GLY A 59 6.855 1.412 -14.601 1.00 0.00 N ATOM 167 CA GLY A 59 6.061 1.233 -13.351 1.00 0.00 C ATOM 168 C GLY A 59 6.410 -0.112 -12.714 1.00 0.00 C ATOM 169 O GLY A 59 7.127 -0.911 -13.287 1.00 0.00 O ATOM 0 H GLY A 59 6.348 1.225 -15.466 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.273 2.044 -12.654 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.995 1.276 -13.575 1.00 0.00 H new ATOM 173 N SER A 60 5.903 -0.367 -11.537 1.00 0.00 N ATOM 174 CA SER A 60 6.195 -1.663 -10.853 1.00 0.00 C ATOM 175 C SER A 60 4.935 -2.529 -10.835 1.00 0.00 C ATOM 176 O SER A 60 3.982 -2.228 -10.147 1.00 0.00 O ATOM 177 CB SER A 60 6.605 -1.280 -9.432 1.00 0.00 C ATOM 178 OG SER A 60 8.022 -1.323 -9.325 1.00 0.00 O ATOM 0 H SER A 60 5.297 0.268 -11.017 1.00 0.00 H new ATOM 0 HA SER A 60 6.975 -2.236 -11.355 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.241 -0.281 -9.193 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.153 -1.964 -8.714 1.00 0.00 H new ATOM 0 HG SER A 60 8.289 -1.076 -8.415 1.00 0.00 H new ATOM 184 N CYS A 61 4.922 -3.595 -11.596 1.00 0.00 N ATOM 185 CA CYS A 61 3.716 -4.476 -11.640 1.00 0.00 C ATOM 186 C CYS A 61 3.793 -5.560 -10.563 1.00 0.00 C ATOM 187 O CYS A 61 4.775 -6.269 -10.449 1.00 0.00 O ATOM 188 CB CYS A 61 3.740 -5.106 -13.033 1.00 0.00 C ATOM 189 SG CYS A 61 2.086 -5.712 -13.453 1.00 0.00 S ATOM 0 H CYS A 61 5.696 -3.893 -12.189 1.00 0.00 H new ATOM 0 HA CYS A 61 2.798 -3.918 -11.453 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.068 -4.372 -13.770 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.457 -5.927 -13.060 1.00 0.00 H new ATOM 194 N LYS A 62 2.755 -5.692 -9.778 1.00 0.00 N ATOM 195 CA LYS A 62 2.740 -6.729 -8.706 1.00 0.00 C ATOM 196 C LYS A 62 1.525 -7.644 -8.888 1.00 0.00 C ATOM 197 O LYS A 62 0.490 -7.222 -9.371 1.00 0.00 O ATOM 198 CB LYS A 62 2.631 -5.943 -7.397 1.00 0.00 C ATOM 199 CG LYS A 62 4.008 -5.853 -6.731 1.00 0.00 C ATOM 200 CD LYS A 62 4.140 -6.951 -5.674 1.00 0.00 C ATOM 201 CE LYS A 62 3.194 -6.655 -4.507 1.00 0.00 C ATOM 202 NZ LYS A 62 4.040 -5.966 -3.493 1.00 0.00 N ATOM 0 H LYS A 62 1.912 -5.121 -9.835 1.00 0.00 H new ATOM 0 HA LYS A 62 3.626 -7.363 -8.724 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.246 -4.943 -7.594 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.924 -6.431 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.793 -5.959 -7.480 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.137 -4.874 -6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.903 -7.921 -6.111 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.169 -7.005 -5.317 1.00 0.00 H new ATOM 0 HE2 LYS A 62 2.363 -6.024 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 62 2.764 -7.572 -4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.462 -5.730 -2.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.819 -6.593 -3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.431 -5.093 -3.902 1.00 0.00 H new ATOM 216 N ASP A 63 1.645 -8.892 -8.512 1.00 0.00 N ATOM 217 CA ASP A 63 0.498 -9.838 -8.668 1.00 0.00 C ATOM 218 C ASP A 63 -0.344 -9.880 -7.387 1.00 0.00 C ATOM 219 O ASP A 63 0.150 -10.198 -6.322 1.00 0.00 O ATOM 220 CB ASP A 63 1.137 -11.204 -8.950 1.00 0.00 C ATOM 221 CG ASP A 63 2.036 -11.617 -7.780 1.00 0.00 C ATOM 222 OD1 ASP A 63 3.206 -11.271 -7.806 1.00 0.00 O ATOM 223 OD2 ASP A 63 1.539 -12.272 -6.878 1.00 0.00 O ATOM 0 H ASP A 63 2.487 -9.297 -8.104 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.175 -9.536 -9.470 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.360 -11.953 -9.103 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.721 -11.158 -9.869 1.00 0.00 H new ATOM 228 N GLN A 64 -1.611 -9.566 -7.490 1.00 0.00 N ATOM 229 CA GLN A 64 -2.496 -9.588 -6.287 1.00 0.00 C ATOM 230 C GLN A 64 -3.492 -10.748 -6.386 1.00 0.00 C ATOM 231 O GLN A 64 -3.361 -11.617 -7.228 1.00 0.00 O ATOM 232 CB GLN A 64 -3.225 -8.242 -6.303 1.00 0.00 C ATOM 233 CG GLN A 64 -2.306 -7.160 -5.738 1.00 0.00 C ATOM 234 CD GLN A 64 -2.096 -7.397 -4.242 1.00 0.00 C ATOM 235 OE1 GLN A 64 -3.043 -7.435 -3.482 1.00 0.00 O ATOM 236 NE2 GLN A 64 -0.886 -7.560 -3.782 1.00 0.00 N ATOM 0 H GLN A 64 -2.071 -9.295 -8.359 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.936 -9.732 -5.363 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -3.521 -7.988 -7.321 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -4.139 -8.304 -5.712 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -1.348 -7.175 -6.257 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.743 -6.175 -5.903 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -0.090 -7.528 -4.419 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -0.736 -7.719 -2.786 1.00 0.00 H new ATOM 245 N LEU A 65 -4.481 -10.769 -5.529 1.00 0.00 N ATOM 246 CA LEU A 65 -5.488 -11.875 -5.564 1.00 0.00 C ATOM 247 C LEU A 65 -6.448 -11.690 -6.742 1.00 0.00 C ATOM 248 O LEU A 65 -7.205 -10.740 -6.795 1.00 0.00 O ATOM 249 CB LEU A 65 -6.242 -11.773 -4.237 1.00 0.00 C ATOM 250 CG LEU A 65 -5.613 -12.723 -3.216 1.00 0.00 C ATOM 251 CD1 LEU A 65 -5.704 -12.106 -1.819 1.00 0.00 C ATOM 252 CD2 LEU A 65 -6.362 -14.057 -3.232 1.00 0.00 C ATOM 0 H LEU A 65 -4.636 -10.067 -4.805 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.018 -12.850 -5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.208 -10.749 -3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.293 -12.024 -4.384 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.567 -12.889 -3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.256 -12.783 -1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -5.171 -11.155 -1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -6.750 -11.939 -1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.914 -14.734 -2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -7.408 -13.890 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.298 -14.498 -4.227 1.00 0.00 H new ATOM 264 N GLN A 66 -6.424 -12.600 -7.688 1.00 0.00 N ATOM 265 CA GLN A 66 -7.334 -12.504 -8.877 1.00 0.00 C ATOM 266 C GLN A 66 -7.223 -11.128 -9.549 1.00 0.00 C ATOM 267 O GLN A 66 -8.136 -10.682 -10.218 1.00 0.00 O ATOM 268 CB GLN A 66 -8.746 -12.715 -8.324 1.00 0.00 C ATOM 269 CG GLN A 66 -9.015 -14.214 -8.170 1.00 0.00 C ATOM 270 CD GLN A 66 -10.180 -14.428 -7.203 1.00 0.00 C ATOM 271 OE1 GLN A 66 -11.309 -14.595 -7.621 1.00 0.00 O ATOM 272 NE2 GLN A 66 -9.953 -14.429 -5.918 1.00 0.00 N ATOM 0 H GLN A 66 -5.807 -13.413 -7.688 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.076 -13.241 -9.637 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.849 -12.215 -7.361 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.481 -12.270 -8.995 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.248 -14.654 -9.140 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.123 -14.718 -7.798 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.005 -14.289 -5.567 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -10.723 -14.570 -5.264 1.00 0.00 H new ATOM 281 N SER A 67 -6.111 -10.457 -9.376 1.00 0.00 N ATOM 282 CA SER A 67 -5.933 -9.111 -10.003 1.00 0.00 C ATOM 283 C SER A 67 -4.487 -8.641 -9.836 1.00 0.00 C ATOM 284 O SER A 67 -3.698 -9.269 -9.154 1.00 0.00 O ATOM 285 CB SER A 67 -6.884 -8.183 -9.244 1.00 0.00 C ATOM 286 OG SER A 67 -6.617 -8.276 -7.850 1.00 0.00 O ATOM 0 H SER A 67 -5.317 -10.785 -8.826 1.00 0.00 H new ATOM 0 HA SER A 67 -6.147 -9.125 -11.072 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.755 -7.155 -9.583 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.919 -8.458 -9.447 1.00 0.00 H new ATOM 0 HG SER A 67 -6.978 -9.119 -7.503 1.00 0.00 H new ATOM 292 N TYR A 68 -4.136 -7.542 -10.453 1.00 0.00 N ATOM 293 CA TYR A 68 -2.739 -7.024 -10.331 1.00 0.00 C ATOM 294 C TYR A 68 -2.739 -5.639 -9.682 1.00 0.00 C ATOM 295 O TYR A 68 -3.776 -5.040 -9.468 1.00 0.00 O ATOM 296 CB TYR A 68 -2.199 -6.946 -11.766 1.00 0.00 C ATOM 297 CG TYR A 68 -3.087 -6.061 -12.613 1.00 0.00 C ATOM 298 CD1 TYR A 68 -2.954 -4.668 -12.550 1.00 0.00 C ATOM 299 CD2 TYR A 68 -4.042 -6.636 -13.460 1.00 0.00 C ATOM 300 CE1 TYR A 68 -3.776 -3.851 -13.334 1.00 0.00 C ATOM 301 CE2 TYR A 68 -4.865 -5.818 -14.244 1.00 0.00 C ATOM 302 CZ TYR A 68 -4.732 -4.426 -14.181 1.00 0.00 C ATOM 303 OH TYR A 68 -5.543 -3.619 -14.954 1.00 0.00 O ATOM 0 H TYR A 68 -4.756 -6.980 -11.036 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.123 -7.669 -9.705 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.183 -6.552 -11.759 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.151 -7.945 -12.199 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -2.217 -4.225 -11.896 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -4.144 -7.710 -13.509 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -3.673 -2.777 -13.286 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -5.602 -6.261 -14.897 1.00 0.00 H new ATOM 0 HH TYR A 68 -6.149 -4.177 -15.485 1.00 0.00 H new ATOM 313 N ILE A 69 -1.576 -5.132 -9.375 1.00 0.00 N ATOM 314 CA ILE A 69 -1.477 -3.785 -8.744 1.00 0.00 C ATOM 315 C ILE A 69 -0.172 -3.114 -9.185 1.00 0.00 C ATOM 316 O ILE A 69 0.908 -3.520 -8.800 1.00 0.00 O ATOM 317 CB ILE A 69 -1.495 -4.049 -7.232 1.00 0.00 C ATOM 318 CG1 ILE A 69 -1.404 -2.721 -6.479 1.00 0.00 C ATOM 319 CG2 ILE A 69 -0.317 -4.943 -6.832 1.00 0.00 C ATOM 320 CD1 ILE A 69 -2.187 -2.824 -5.169 1.00 0.00 C ATOM 0 H ILE A 69 -0.683 -5.597 -9.536 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.288 -3.116 -9.031 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.426 -4.555 -6.975 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.362 -2.477 -6.274 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.805 -1.914 -7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.344 -5.121 -5.757 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.387 -5.895 -7.359 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.619 -4.451 -7.095 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -2.123 -1.878 -4.631 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -3.231 -3.048 -5.386 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.765 -3.620 -4.555 1.00 0.00 H new ATOM 332 N CYS A 70 -0.265 -2.104 -10.013 1.00 0.00 N ATOM 333 CA CYS A 70 0.968 -1.423 -10.501 1.00 0.00 C ATOM 334 C CYS A 70 1.246 -0.141 -9.716 1.00 0.00 C ATOM 335 O CYS A 70 0.347 0.618 -9.403 1.00 0.00 O ATOM 336 CB CYS A 70 0.693 -1.099 -11.967 1.00 0.00 C ATOM 337 SG CYS A 70 0.989 -2.574 -12.970 1.00 0.00 S ATOM 0 H CYS A 70 -1.141 -1.724 -10.371 1.00 0.00 H new ATOM 0 HA CYS A 70 1.847 -2.055 -10.374 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.336 -0.762 -12.090 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.337 -0.284 -12.298 1.00 0.00 H new ATOM 342 N PHE A 71 2.493 0.107 -9.413 1.00 0.00 N ATOM 343 CA PHE A 71 2.863 1.342 -8.666 1.00 0.00 C ATOM 344 C PHE A 71 3.555 2.318 -9.619 1.00 0.00 C ATOM 345 O PHE A 71 4.699 2.126 -9.992 1.00 0.00 O ATOM 346 CB PHE A 71 3.830 0.879 -7.574 1.00 0.00 C ATOM 347 CG PHE A 71 3.133 -0.098 -6.657 1.00 0.00 C ATOM 348 CD1 PHE A 71 2.355 0.372 -5.592 1.00 0.00 C ATOM 349 CD2 PHE A 71 3.267 -1.475 -6.872 1.00 0.00 C ATOM 350 CE1 PHE A 71 1.709 -0.535 -4.743 1.00 0.00 C ATOM 351 CE2 PHE A 71 2.621 -2.382 -6.022 1.00 0.00 C ATOM 352 CZ PHE A 71 1.843 -1.913 -4.958 1.00 0.00 C ATOM 0 H PHE A 71 3.277 -0.500 -9.654 1.00 0.00 H new ATOM 0 HA PHE A 71 1.998 1.852 -8.241 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.704 0.409 -8.024 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.187 1.736 -7.004 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.253 1.434 -5.425 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.868 -1.838 -7.693 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.108 -0.172 -3.923 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.724 -3.444 -6.188 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.346 -2.613 -4.303 1.00 0.00 H new ATOM 362 N CYS A 72 2.865 3.351 -10.029 1.00 0.00 N ATOM 363 CA CYS A 72 3.474 4.336 -10.976 1.00 0.00 C ATOM 364 C CYS A 72 4.419 5.277 -10.226 1.00 0.00 C ATOM 365 O CYS A 72 4.488 5.264 -9.011 1.00 0.00 O ATOM 366 CB CYS A 72 2.299 5.130 -11.566 1.00 0.00 C ATOM 367 SG CYS A 72 1.077 4.019 -12.327 1.00 0.00 S ATOM 0 H CYS A 72 1.906 3.556 -9.750 1.00 0.00 H new ATOM 0 HA CYS A 72 4.056 3.839 -11.752 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.822 5.718 -10.781 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.669 5.834 -12.311 1.00 0.00 H new ATOM 372 N LEU A 73 5.139 6.098 -10.945 1.00 0.00 N ATOM 373 CA LEU A 73 6.080 7.056 -10.288 1.00 0.00 C ATOM 374 C LEU A 73 5.292 8.193 -9.632 1.00 0.00 C ATOM 375 O LEU A 73 4.117 8.356 -9.902 1.00 0.00 O ATOM 376 CB LEU A 73 6.944 7.612 -11.423 1.00 0.00 C ATOM 377 CG LEU A 73 8.057 6.625 -11.760 1.00 0.00 C ATOM 378 CD1 LEU A 73 8.838 7.132 -12.973 1.00 0.00 C ATOM 379 CD2 LEU A 73 9.006 6.485 -10.567 1.00 0.00 C ATOM 0 H LEU A 73 5.116 6.147 -11.964 1.00 0.00 H new ATOM 0 HA LEU A 73 6.678 6.577 -9.513 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.329 7.794 -12.304 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.373 8.570 -11.130 1.00 0.00 H new ATOM 0 HG LEU A 73 7.618 5.653 -11.987 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.634 6.427 -13.214 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.165 7.226 -13.826 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.273 8.105 -12.745 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.799 5.779 -10.814 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.444 7.456 -10.335 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.452 6.121 -9.702 1.00 0.00 H new ATOM 391 N PRO A 74 5.959 8.969 -8.805 1.00 0.00 N ATOM 392 CA PRO A 74 5.279 10.109 -8.145 1.00 0.00 C ATOM 393 C PRO A 74 4.932 11.196 -9.175 1.00 0.00 C ATOM 394 O PRO A 74 4.201 12.122 -8.878 1.00 0.00 O ATOM 395 CB PRO A 74 6.308 10.612 -7.136 1.00 0.00 C ATOM 396 CG PRO A 74 7.626 10.168 -7.680 1.00 0.00 C ATOM 397 CD PRO A 74 7.375 8.874 -8.407 1.00 0.00 C ATOM 0 HA PRO A 74 4.337 9.831 -7.673 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.267 11.697 -7.036 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.128 10.194 -6.146 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.040 10.918 -8.354 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.350 10.028 -6.877 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.029 8.767 -9.273 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.554 8.012 -7.764 1.00 0.00 H new ATOM 405 N ALA A 75 5.443 11.091 -10.386 1.00 0.00 N ATOM 406 CA ALA A 75 5.128 12.119 -11.424 1.00 0.00 C ATOM 407 C ALA A 75 4.337 11.498 -12.586 1.00 0.00 C ATOM 408 O ALA A 75 4.181 12.109 -13.627 1.00 0.00 O ATOM 409 CB ALA A 75 6.489 12.617 -11.909 1.00 0.00 C ATOM 0 H ALA A 75 6.061 10.340 -10.693 1.00 0.00 H new ATOM 0 HA ALA A 75 4.511 12.925 -11.026 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.346 13.378 -12.676 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.039 13.045 -11.071 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.054 11.783 -12.326 1.00 0.00 H new ATOM 415 N PHE A 76 3.837 10.294 -12.422 1.00 0.00 N ATOM 416 CA PHE A 76 3.058 9.645 -13.520 1.00 0.00 C ATOM 417 C PHE A 76 1.615 9.397 -13.073 1.00 0.00 C ATOM 418 O PHE A 76 1.268 9.607 -11.926 1.00 0.00 O ATOM 419 CB PHE A 76 3.769 8.315 -13.784 1.00 0.00 C ATOM 420 CG PHE A 76 4.978 8.542 -14.660 1.00 0.00 C ATOM 421 CD1 PHE A 76 6.045 9.323 -14.199 1.00 0.00 C ATOM 422 CD2 PHE A 76 5.032 7.967 -15.935 1.00 0.00 C ATOM 423 CE1 PHE A 76 7.166 9.527 -15.013 1.00 0.00 C ATOM 424 CE2 PHE A 76 6.152 8.171 -16.748 1.00 0.00 C ATOM 425 CZ PHE A 76 7.219 8.951 -16.287 1.00 0.00 C ATOM 0 H PHE A 76 3.936 9.735 -11.574 1.00 0.00 H new ATOM 0 HA PHE A 76 3.013 10.268 -14.413 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.073 7.862 -12.840 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.085 7.617 -14.267 1.00 0.00 H new ATOM 0 HD1 PHE A 76 6.003 9.768 -13.216 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.209 7.366 -16.291 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.989 10.129 -14.658 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.193 7.727 -17.731 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.083 9.108 -16.915 1.00 0.00 H new ATOM 435 N GLU A 77 0.776 8.950 -13.972 1.00 0.00 N ATOM 436 CA GLU A 77 -0.648 8.683 -13.611 1.00 0.00 C ATOM 437 C GLU A 77 -1.211 7.553 -14.479 1.00 0.00 C ATOM 438 O GLU A 77 -0.572 7.098 -15.410 1.00 0.00 O ATOM 439 CB GLU A 77 -1.382 9.994 -13.896 1.00 0.00 C ATOM 440 CG GLU A 77 -2.446 10.229 -12.821 1.00 0.00 C ATOM 441 CD GLU A 77 -1.847 11.056 -11.682 1.00 0.00 C ATOM 442 OE1 GLU A 77 -0.860 10.617 -11.113 1.00 0.00 O ATOM 443 OE2 GLU A 77 -2.385 12.114 -11.397 1.00 0.00 O ATOM 0 H GLU A 77 1.017 8.758 -14.944 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.759 8.371 -12.572 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.675 10.823 -13.910 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.847 9.956 -14.881 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.303 10.748 -13.250 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.810 9.275 -12.440 1.00 0.00 H new ATOM 450 N GLY A 78 -2.403 7.102 -14.179 1.00 0.00 N ATOM 451 CA GLY A 78 -3.019 6.003 -14.982 1.00 0.00 C ATOM 452 C GLY A 78 -3.000 4.706 -14.174 1.00 0.00 C ATOM 453 O GLY A 78 -2.089 4.455 -13.406 1.00 0.00 O ATOM 0 H GLY A 78 -2.977 7.449 -13.411 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.044 6.263 -15.247 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.472 5.870 -15.915 1.00 0.00 H new ATOM 457 N ARG A 79 -4.000 3.877 -14.344 1.00 0.00 N ATOM 458 CA ARG A 79 -4.048 2.587 -13.587 1.00 0.00 C ATOM 459 C ARG A 79 -2.842 1.719 -13.952 1.00 0.00 C ATOM 460 O ARG A 79 -2.250 1.077 -13.105 1.00 0.00 O ATOM 461 CB ARG A 79 -5.347 1.908 -14.025 1.00 0.00 C ATOM 462 CG ARG A 79 -5.536 0.610 -13.238 1.00 0.00 C ATOM 463 CD ARG A 79 -6.240 0.913 -11.912 1.00 0.00 C ATOM 464 NE ARG A 79 -5.139 1.028 -10.908 1.00 0.00 N ATOM 465 CZ ARG A 79 -5.353 0.800 -9.629 1.00 0.00 C ATOM 466 NH1 ARG A 79 -6.568 0.676 -9.148 1.00 0.00 N ATOM 467 NH2 ARG A 79 -4.334 0.706 -8.817 1.00 0.00 N ATOM 0 H ARG A 79 -4.786 4.037 -14.974 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.018 2.743 -12.509 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.193 2.574 -13.856 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.317 1.696 -15.094 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -6.125 -0.098 -13.821 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -4.569 0.142 -13.050 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.817 1.836 -11.973 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -6.937 0.119 -11.644 1.00 0.00 H new ATOM 0 HE ARG A 79 -4.203 1.288 -11.220 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -7.373 0.756 -9.769 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -6.707 0.500 -8.153 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -3.385 0.809 -9.176 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -4.488 0.530 -7.824 1.00 0.00 H new ATOM 481 N ASN A 80 -2.474 1.699 -15.208 1.00 0.00 N ATOM 482 CA ASN A 80 -1.304 0.878 -15.640 1.00 0.00 C ATOM 483 C ASN A 80 -0.098 1.782 -15.916 1.00 0.00 C ATOM 484 O ASN A 80 0.762 1.462 -16.715 1.00 0.00 O ATOM 485 CB ASN A 80 -1.759 0.184 -16.924 1.00 0.00 C ATOM 486 CG ASN A 80 -2.644 -1.014 -16.572 1.00 0.00 C ATOM 487 OD1 ASN A 80 -3.808 -0.854 -16.263 1.00 0.00 O ATOM 488 ND2 ASN A 80 -2.137 -2.215 -16.605 1.00 0.00 N ATOM 0 H ASN A 80 -2.936 2.218 -15.955 1.00 0.00 H new ATOM 0 HA ASN A 80 -0.997 0.162 -14.877 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.310 0.884 -17.553 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.893 -0.146 -17.498 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.718 -3.020 -16.371 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.160 -2.349 -16.864 1.00 0.00 H new ATOM 495 N CYS A 81 -0.033 2.916 -15.258 1.00 0.00 N ATOM 496 CA CYS A 81 1.110 3.865 -15.468 1.00 0.00 C ATOM 497 C CYS A 81 1.250 4.213 -16.956 1.00 0.00 C ATOM 498 O CYS A 81 2.301 4.042 -17.546 1.00 0.00 O ATOM 499 CB CYS A 81 2.369 3.139 -14.966 1.00 0.00 C ATOM 500 SG CYS A 81 2.160 2.577 -13.247 1.00 0.00 S ATOM 0 H CYS A 81 -0.728 3.228 -14.579 1.00 0.00 H new ATOM 0 HA CYS A 81 0.952 4.801 -14.932 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.580 2.284 -15.608 1.00 0.00 H new ATOM 0 HB3 CYS A 81 3.228 3.807 -15.032 1.00 0.00 H new ATOM 505 N GLU A 82 0.196 4.699 -17.562 1.00 0.00 N ATOM 506 CA GLU A 82 0.258 5.059 -19.011 1.00 0.00 C ATOM 507 C GLU A 82 -0.036 6.552 -19.210 1.00 0.00 C ATOM 508 O GLU A 82 -0.443 6.972 -20.277 1.00 0.00 O ATOM 509 CB GLU A 82 -0.818 4.200 -19.685 1.00 0.00 C ATOM 510 CG GLU A 82 -2.190 4.496 -19.069 1.00 0.00 C ATOM 511 CD GLU A 82 -3.288 3.920 -19.965 1.00 0.00 C ATOM 512 OE1 GLU A 82 -3.086 2.840 -20.496 1.00 0.00 O ATOM 513 OE2 GLU A 82 -4.312 4.569 -20.105 1.00 0.00 O ATOM 0 H GLU A 82 -0.706 4.862 -17.115 1.00 0.00 H new ATOM 0 HA GLU A 82 1.246 4.878 -19.434 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.840 4.404 -20.756 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.578 3.143 -19.567 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.254 4.060 -18.072 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.325 5.572 -18.956 1.00 0.00 H new ATOM 520 N THR A 83 0.169 7.355 -18.193 1.00 0.00 N ATOM 521 CA THR A 83 -0.096 8.819 -18.323 1.00 0.00 C ATOM 522 C THR A 83 0.969 9.617 -17.568 1.00 0.00 C ATOM 523 O THR A 83 1.405 9.230 -16.499 1.00 0.00 O ATOM 524 CB THR A 83 -1.473 9.028 -17.693 1.00 0.00 C ATOM 525 OG1 THR A 83 -2.424 8.203 -18.351 1.00 0.00 O ATOM 526 CG2 THR A 83 -1.885 10.495 -17.832 1.00 0.00 C ATOM 0 H THR A 83 0.509 7.057 -17.279 1.00 0.00 H new ATOM 0 HA THR A 83 -0.067 9.155 -19.359 1.00 0.00 H new ATOM 0 HB THR A 83 -1.432 8.764 -16.636 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.307 8.335 -17.947 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.867 10.641 -17.382 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.156 11.127 -17.325 1.00 0.00 H new ATOM 0 HG23 THR A 83 -1.926 10.763 -18.888 1.00 0.00 H new ATOM 534 N HIS A 84 1.390 10.728 -18.117 1.00 0.00 N ATOM 535 CA HIS A 84 2.430 11.560 -17.439 1.00 0.00 C ATOM 536 C HIS A 84 1.781 12.774 -16.770 1.00 0.00 C ATOM 537 O HIS A 84 0.783 13.292 -17.236 1.00 0.00 O ATOM 538 CB HIS A 84 3.373 12.004 -18.558 1.00 0.00 C ATOM 539 CG HIS A 84 4.612 12.608 -17.958 1.00 0.00 C ATOM 540 ND1 HIS A 84 5.866 12.041 -18.123 1.00 0.00 N ATOM 541 CD2 HIS A 84 4.808 13.731 -17.192 1.00 0.00 C ATOM 542 CE1 HIS A 84 6.751 12.815 -17.471 1.00 0.00 C ATOM 543 NE2 HIS A 84 6.159 13.859 -16.885 1.00 0.00 N ATOM 0 H HIS A 84 1.057 11.096 -19.008 1.00 0.00 H new ATOM 0 HA HIS A 84 2.955 11.010 -16.658 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.637 11.152 -19.185 1.00 0.00 H new ATOM 0 HB3 HIS A 84 2.876 12.731 -19.201 1.00 0.00 H new ATOM 0 HD2 HIS A 84 4.031 14.412 -16.876 1.00 0.00 H new ATOM 0 HE1 HIS A 84 7.812 12.617 -17.426 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.602 14.592 -16.332 1.00 0.00 H new ATOM 551 N LYS A 85 2.343 13.232 -15.679 1.00 0.00 N ATOM 552 CA LYS A 85 1.767 14.413 -14.971 1.00 0.00 C ATOM 553 C LYS A 85 2.779 15.562 -14.946 1.00 0.00 C ATOM 554 O LYS A 85 3.971 15.345 -14.834 1.00 0.00 O ATOM 555 CB LYS A 85 1.478 13.922 -13.551 1.00 0.00 C ATOM 556 CG LYS A 85 0.165 13.137 -13.539 1.00 0.00 C ATOM 557 CD LYS A 85 -0.988 14.076 -13.177 1.00 0.00 C ATOM 558 CE LYS A 85 -2.255 13.636 -13.912 1.00 0.00 C ATOM 559 NZ LYS A 85 -3.324 14.546 -13.414 1.00 0.00 N ATOM 0 H LYS A 85 3.179 12.836 -15.248 1.00 0.00 H new ATOM 0 HA LYS A 85 0.870 14.791 -15.462 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.294 13.291 -13.200 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.414 14.769 -12.868 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.011 12.687 -14.516 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.223 12.321 -12.819 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -1.157 14.063 -12.100 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.735 15.101 -13.448 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.135 13.722 -14.992 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -2.493 12.594 -13.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -4.226 14.306 -13.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -3.420 14.438 -12.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -3.073 15.531 -13.637 1.00 0.00 H new ATOM 573 N ASP A 86 2.310 16.779 -15.050 1.00 0.00 N ATOM 574 CA ASP A 86 3.237 17.950 -15.033 1.00 0.00 C ATOM 575 C ASP A 86 2.633 19.090 -14.210 1.00 0.00 C ATOM 576 O ASP A 86 2.592 20.226 -14.645 1.00 0.00 O ATOM 577 CB ASP A 86 3.381 18.361 -16.498 1.00 0.00 C ATOM 578 CG ASP A 86 4.171 17.291 -17.255 1.00 0.00 C ATOM 579 OD1 ASP A 86 5.344 17.133 -16.964 1.00 0.00 O ATOM 580 OD2 ASP A 86 3.587 16.649 -18.113 1.00 0.00 O ATOM 0 H ASP A 86 1.322 17.013 -15.146 1.00 0.00 H new ATOM 0 HA ASP A 86 4.200 17.710 -14.581 1.00 0.00 H new ATOM 0 HB2 ASP A 86 2.397 18.488 -16.949 1.00 0.00 H new ATOM 0 HB3 ASP A 86 3.891 19.322 -16.568 1.00 0.00 H new ATOM 585 N ASP A 87 2.162 18.795 -13.021 1.00 0.00 N ATOM 586 CA ASP A 87 1.552 19.853 -12.149 1.00 0.00 C ATOM 587 C ASP A 87 0.457 20.617 -12.904 1.00 0.00 C ATOM 588 O ASP A 87 0.174 20.336 -14.053 1.00 0.00 O ATOM 589 CB ASP A 87 2.705 20.792 -11.780 1.00 0.00 C ATOM 590 CG ASP A 87 2.477 21.357 -10.377 1.00 0.00 C ATOM 591 OD1 ASP A 87 1.423 21.931 -10.155 1.00 0.00 O ATOM 592 OD2 ASP A 87 3.359 21.204 -9.548 1.00 0.00 O ATOM 0 H ASP A 87 2.174 17.860 -12.613 1.00 0.00 H new ATOM 0 HA ASP A 87 1.080 19.422 -11.266 1.00 0.00 H new ATOM 0 HB2 ASP A 87 3.652 20.254 -11.817 1.00 0.00 H new ATOM 0 HB3 ASP A 87 2.772 21.604 -12.504 1.00 0.00 H new ATOM 597 N GLY A 88 -0.157 21.579 -12.261 1.00 0.00 N ATOM 598 CA GLY A 88 -1.233 22.366 -12.931 1.00 0.00 C ATOM 599 C GLY A 88 -0.867 23.851 -12.917 1.00 0.00 C ATOM 600 O GLY A 88 -0.665 24.438 -11.870 1.00 0.00 O ATOM 0 H GLY A 88 0.042 21.852 -11.299 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -1.363 22.023 -13.957 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -2.183 22.210 -12.420 1.00 0.00 H new ATOM 604 N SER A 89 -0.781 24.459 -14.072 1.00 0.00 N ATOM 605 CA SER A 89 -0.427 25.909 -14.138 1.00 0.00 C ATOM 606 C SER A 89 -1.662 26.739 -14.496 1.00 0.00 C ATOM 607 O SER A 89 -2.003 27.687 -13.813 1.00 0.00 O ATOM 608 CB SER A 89 0.626 26.011 -15.240 1.00 0.00 C ATOM 609 OG SER A 89 0.155 25.342 -16.402 1.00 0.00 O ATOM 0 H SER A 89 -0.941 24.013 -14.975 1.00 0.00 H new ATOM 0 HA SER A 89 -0.056 26.287 -13.185 1.00 0.00 H new ATOM 0 HB2 SER A 89 0.832 27.057 -15.467 1.00 0.00 H new ATOM 0 HB3 SER A 89 1.564 25.567 -14.905 1.00 0.00 H new ATOM 0 HG SER A 89 0.827 25.407 -17.112 1.00 0.00 H new ATOM 615 N ALA A 90 -2.332 26.388 -15.564 1.00 0.00 N ATOM 616 CA ALA A 90 -3.548 27.152 -15.977 1.00 0.00 C ATOM 617 C ALA A 90 -4.757 26.215 -16.061 1.00 0.00 C ATOM 618 O ALA A 90 -5.789 26.563 -15.511 1.00 0.00 O ATOM 619 CB ALA A 90 -3.212 27.717 -17.358 1.00 0.00 C ATOM 620 OXT ALA A 90 -4.629 25.168 -16.673 1.00 0.00 O ATOM 0 H ALA A 90 -2.089 25.604 -16.169 1.00 0.00 H new ATOM 0 HA ALA A 90 -3.803 27.938 -15.266 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -4.059 28.293 -17.731 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -2.337 28.363 -17.284 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -3.000 26.897 -18.045 1.00 0.00 H new TER 626 ALA A 90