USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 472 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 GLU N :NH3+ 168:sc= -0.0232 (180deg=-0.163) USER MOD Single : A 10 SER OG : rot -48:sc= -0.248! USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -0.0614 K(o=-0.061,f=-0.71) USER MOD Single : A 28 GLN : amide:sc= -6.9! C(o=-6.9!,f=-14!) USER MOD Single : A 37 GLN : amide:sc= -0.131 K(o=-0.13,f=-2.7!) USER MOD Single : A 41 MET CE :methyl 149:sc= -1.01 (180deg=-3.2!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -40:sc= -4.72! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -6.58! C(o=-6.6!,f=-2.8!) USER MOD Single : A 63 SER OG : rot 180:sc= 0.00859 USER MOD Single : A 69 ASN : amide:sc= -0.016 K(o=-0.016,f=-1.6) USER MOD Single : A 72 HIS : no HD1:sc= -2.05! K(o=-2!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.500 2.683 8.887 1.00 0.00 N ATOM 2 CA GLU A 1 2.575 1.682 9.479 1.00 0.00 C ATOM 3 C GLU A 1 1.157 2.234 9.583 1.00 0.00 C ATOM 4 O GLU A 1 0.414 1.895 10.504 1.00 0.00 O ATOM 5 CB GLU A 1 3.094 1.300 10.867 1.00 0.00 C ATOM 6 CG GLU A 1 3.076 -0.196 11.135 1.00 0.00 C ATOM 7 CD GLU A 1 1.701 -0.702 11.525 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.227 -0.344 12.624 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.098 -1.455 10.732 1.00 0.00 O ATOM 0 H1 GLU A 1 4.482 2.365 9.013 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.297 2.786 7.872 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.369 3.600 9.361 1.00 0.00 H new ATOM 0 HA GLU A 1 2.539 0.804 8.834 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.114 1.668 10.978 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.490 1.803 11.622 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.415 -0.725 10.244 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.784 -0.427 11.931 1.00 0.00 H new ATOM 18 N ALA A 2 0.787 3.087 8.632 1.00 0.00 N ATOM 19 CA ALA A 2 -0.543 3.685 8.619 1.00 0.00 C ATOM 20 C ALA A 2 -0.857 4.307 7.263 1.00 0.00 C ATOM 21 O ALA A 2 -0.263 5.314 6.878 1.00 0.00 O ATOM 22 CB ALA A 2 -0.662 4.729 9.719 1.00 0.00 C ATOM 0 H ALA A 2 1.389 3.379 7.862 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.270 2.893 8.801 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.660 5.168 9.698 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.493 4.258 10.687 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.081 5.511 9.561 1.00 0.00 H new ATOM 28 N GLY A 3 -1.798 3.703 6.546 1.00 0.00 N ATOM 29 CA GLY A 3 -2.182 4.214 5.243 1.00 0.00 C ATOM 30 C GLY A 3 -2.162 5.736 5.194 1.00 0.00 C ATOM 31 O GLY A 3 -2.661 6.387 6.112 1.00 0.00 O ATOM 0 H GLY A 3 -2.302 2.868 6.844 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.505 3.819 4.486 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.182 3.857 4.995 1.00 0.00 H new ATOM 35 N GLU A 4 -1.583 6.314 4.133 1.00 0.00 N ATOM 36 CA GLU A 4 -1.512 7.767 4.001 1.00 0.00 C ATOM 37 C GLU A 4 -0.272 8.324 4.699 1.00 0.00 C ATOM 38 O GLU A 4 0.307 9.315 4.254 1.00 0.00 O ATOM 39 CB GLU A 4 -2.771 8.422 4.573 1.00 0.00 C ATOM 40 CG GLU A 4 -4.050 7.665 4.251 1.00 0.00 C ATOM 41 CD GLU A 4 -5.141 8.568 3.708 1.00 0.00 C ATOM 42 OE1 GLU A 4 -4.887 9.271 2.708 1.00 0.00 O ATOM 43 OE2 GLU A 4 -6.250 8.570 4.283 1.00 0.00 O ATOM 0 H GLU A 4 -1.161 5.798 3.361 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.443 8.000 2.938 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.669 8.503 5.655 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.851 9.437 4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.832 6.885 3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.410 7.167 5.152 1.00 0.00 H new ATOM 50 N GLU A 5 0.133 7.681 5.791 1.00 0.00 N ATOM 51 CA GLU A 5 1.306 8.117 6.541 1.00 0.00 C ATOM 52 C GLU A 5 2.579 7.855 5.743 1.00 0.00 C ATOM 53 O GLU A 5 3.416 7.042 6.134 1.00 0.00 O ATOM 54 CB GLU A 5 1.375 7.396 7.889 1.00 0.00 C ATOM 55 CG GLU A 5 0.171 7.658 8.779 1.00 0.00 C ATOM 56 CD GLU A 5 0.139 9.075 9.317 1.00 0.00 C ATOM 57 OE1 GLU A 5 1.188 9.549 9.803 1.00 0.00 O ATOM 58 OE2 GLU A 5 -0.935 9.710 9.254 1.00 0.00 O ATOM 0 H GLU A 5 -0.333 6.859 6.175 1.00 0.00 H new ATOM 0 HA GLU A 5 1.220 9.189 6.719 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.461 6.324 7.714 1.00 0.00 H new ATOM 0 HB3 GLU A 5 2.279 7.707 8.413 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.742 7.467 8.214 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.182 6.957 9.614 1.00 0.00 H new ATOM 65 N CYS A 6 2.708 8.548 4.619 1.00 0.00 N ATOM 66 CA CYS A 6 3.867 8.397 3.748 1.00 0.00 C ATOM 67 C CYS A 6 3.648 9.144 2.437 1.00 0.00 C ATOM 68 O CYS A 6 2.519 9.494 2.094 1.00 0.00 O ATOM 69 CB CYS A 6 4.134 6.913 3.475 1.00 0.00 C ATOM 70 SG CYS A 6 5.122 6.592 1.977 1.00 0.00 S ATOM 0 H CYS A 6 2.020 9.224 4.287 1.00 0.00 H new ATOM 0 HA CYS A 6 4.736 8.823 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.649 6.484 4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.179 6.395 3.384 1.00 0.00 H new ATOM 75 N ASP A 7 4.729 9.386 1.707 1.00 0.00 N ATOM 76 CA ASP A 7 4.641 10.092 0.436 1.00 0.00 C ATOM 77 C ASP A 7 5.752 9.654 -0.511 1.00 0.00 C ATOM 78 O ASP A 7 6.483 10.486 -1.048 1.00 0.00 O ATOM 79 CB ASP A 7 4.716 11.602 0.664 1.00 0.00 C ATOM 80 CG ASP A 7 3.540 12.125 1.466 1.00 0.00 C ATOM 81 OD1 ASP A 7 2.389 11.956 1.011 1.00 0.00 O ATOM 82 OD2 ASP A 7 3.770 12.703 2.549 1.00 0.00 O ATOM 0 H ASP A 7 5.673 9.105 1.972 1.00 0.00 H new ATOM 0 HA ASP A 7 3.683 9.846 -0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.643 11.842 1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.750 12.111 -0.299 1.00 0.00 H new ATOM 87 N CYS A 8 5.877 8.346 -0.715 1.00 0.00 N ATOM 88 CA CYS A 8 6.904 7.818 -1.602 1.00 0.00 C ATOM 89 C CYS A 8 6.306 6.995 -2.746 1.00 0.00 C ATOM 90 O CYS A 8 7.030 6.583 -3.651 1.00 0.00 O ATOM 91 CB CYS A 8 7.891 6.938 -0.844 1.00 0.00 C ATOM 92 SG CYS A 8 9.024 7.796 0.295 1.00 0.00 S ATOM 0 H CYS A 8 5.284 7.638 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 8 7.420 8.684 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.325 6.201 -0.274 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.488 6.388 -1.571 1.00 0.00 H new ATOM 97 N GLY A 9 4.997 6.739 -2.708 1.00 0.00 N ATOM 98 CA GLY A 9 4.382 5.956 -3.772 1.00 0.00 C ATOM 99 C GLY A 9 3.027 5.370 -3.403 1.00 0.00 C ATOM 100 O GLY A 9 2.302 5.935 -2.586 1.00 0.00 O ATOM 0 H GLY A 9 4.362 7.053 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.266 6.587 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.055 5.144 -4.048 1.00 0.00 H new ATOM 104 N SER A 10 2.686 4.236 -4.026 1.00 0.00 N ATOM 105 CA SER A 10 1.415 3.566 -3.787 1.00 0.00 C ATOM 106 C SER A 10 1.440 2.190 -4.460 1.00 0.00 C ATOM 107 O SER A 10 2.517 1.691 -4.785 1.00 0.00 O ATOM 108 CB SER A 10 0.271 4.435 -4.321 1.00 0.00 C ATOM 109 OG SER A 10 0.524 5.808 -4.083 1.00 0.00 O ATOM 0 H SER A 10 3.283 3.764 -4.705 1.00 0.00 H new ATOM 0 HA SER A 10 1.255 3.421 -2.719 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.148 4.264 -5.390 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.665 4.145 -3.842 1.00 0.00 H new ATOM 0 HG SER A 10 0.804 5.932 -3.152 1.00 0.00 H new ATOM 115 N PRO A 11 0.283 1.536 -4.678 1.00 0.00 N ATOM 116 CA PRO A 11 0.259 0.218 -5.306 1.00 0.00 C ATOM 117 C PRO A 11 1.126 0.155 -6.553 1.00 0.00 C ATOM 118 O PRO A 11 0.723 0.593 -7.630 1.00 0.00 O ATOM 119 CB PRO A 11 -1.210 0.011 -5.661 1.00 0.00 C ATOM 120 CG PRO A 11 -1.954 0.827 -4.666 1.00 0.00 C ATOM 121 CD PRO A 11 -1.072 2.003 -4.332 1.00 0.00 C ATOM 0 HA PRO A 11 0.658 -0.552 -4.645 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.422 0.337 -6.679 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.489 -1.041 -5.599 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.908 1.161 -5.074 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.176 0.243 -3.773 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.349 2.887 -4.906 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.146 2.272 -3.278 1.00 0.00 H new ATOM 129 N GLY A 12 2.327 -0.379 -6.389 1.00 0.00 N ATOM 130 CA GLY A 12 3.256 -0.480 -7.498 1.00 0.00 C ATOM 131 C GLY A 12 4.516 0.290 -7.202 1.00 0.00 C ATOM 132 O GLY A 12 5.599 -0.041 -7.684 1.00 0.00 O ATOM 0 H GLY A 12 2.677 -0.746 -5.504 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.497 -1.527 -7.684 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.792 -0.094 -8.405 1.00 0.00 H new ATOM 136 N ASN A 13 4.360 1.312 -6.374 1.00 0.00 N ATOM 137 CA ASN A 13 5.467 2.147 -5.954 1.00 0.00 C ATOM 138 C ASN A 13 5.562 2.123 -4.435 1.00 0.00 C ATOM 139 O ASN A 13 5.514 3.161 -3.779 1.00 0.00 O ATOM 140 CB ASN A 13 5.278 3.582 -6.450 1.00 0.00 C ATOM 141 CG ASN A 13 5.668 3.748 -7.906 1.00 0.00 C ATOM 142 OD1 ASN A 13 5.592 2.804 -8.692 1.00 0.00 O ATOM 143 ND2 ASN A 13 6.090 4.953 -8.272 1.00 0.00 N ATOM 0 H ASN A 13 3.461 1.583 -5.976 1.00 0.00 H new ATOM 0 HA ASN A 13 6.391 1.760 -6.384 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.236 3.874 -6.321 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.876 4.257 -5.838 1.00 0.00 H new ATOM 0 HD21 ASN A 13 6.367 5.125 -9.239 1.00 0.00 H new ATOM 0 HD22 ASN A 13 6.137 5.707 -7.587 1.00 0.00 H new ATOM 150 N PRO A 14 5.710 0.923 -3.858 1.00 0.00 N ATOM 151 CA PRO A 14 5.826 0.722 -2.427 1.00 0.00 C ATOM 152 C PRO A 14 6.437 1.915 -1.726 1.00 0.00 C ATOM 153 O PRO A 14 7.590 2.254 -1.986 1.00 0.00 O ATOM 154 CB PRO A 14 6.766 -0.491 -2.337 1.00 0.00 C ATOM 155 CG PRO A 14 6.914 -1.001 -3.747 1.00 0.00 C ATOM 156 CD PRO A 14 5.809 -0.359 -4.536 1.00 0.00 C ATOM 0 HA PRO A 14 4.858 0.579 -1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.732 -0.207 -1.921 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.351 -1.260 -1.685 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.889 -0.739 -4.157 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.836 -2.088 -3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.061 -0.252 -5.591 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.880 -0.927 -4.486 1.00 0.00 H new ATOM 164 N CYS A 15 5.657 2.538 -0.834 1.00 0.00 N ATOM 165 CA CYS A 15 6.110 3.699 -0.070 1.00 0.00 C ATOM 166 C CYS A 15 7.626 3.769 -0.028 1.00 0.00 C ATOM 167 O CYS A 15 8.251 3.289 0.915 1.00 0.00 O ATOM 168 CB CYS A 15 5.563 3.646 1.358 1.00 0.00 C ATOM 169 SG CYS A 15 6.213 4.950 2.456 1.00 0.00 S ATOM 0 H CYS A 15 4.701 2.251 -0.625 1.00 0.00 H new ATOM 0 HA CYS A 15 5.733 4.591 -0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.476 3.725 1.322 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.798 2.673 1.789 1.00 0.00 H new ATOM 174 N CYS A 16 8.199 4.363 -1.067 1.00 0.00 N ATOM 175 CA CYS A 16 9.641 4.512 -1.180 1.00 0.00 C ATOM 176 C CYS A 16 10.296 3.234 -1.680 1.00 0.00 C ATOM 177 O CYS A 16 10.060 2.149 -1.153 1.00 0.00 O ATOM 178 CB CYS A 16 10.243 4.963 0.154 1.00 0.00 C ATOM 179 SG CYS A 16 10.757 6.721 0.182 1.00 0.00 S ATOM 0 H CYS A 16 7.678 4.753 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 16 9.841 5.286 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.513 4.796 0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.107 4.339 0.381 1.00 0.00 H new ATOM 184 N ASP A 17 11.103 3.382 -2.727 1.00 0.00 N ATOM 185 CA ASP A 17 11.793 2.247 -3.337 1.00 0.00 C ATOM 186 C ASP A 17 13.135 2.640 -3.977 1.00 0.00 C ATOM 187 O ASP A 17 13.931 1.766 -4.328 1.00 0.00 O ATOM 188 CB ASP A 17 10.894 1.597 -4.389 1.00 0.00 C ATOM 189 CG ASP A 17 10.126 2.619 -5.204 1.00 0.00 C ATOM 190 OD1 ASP A 17 10.759 3.566 -5.716 1.00 0.00 O ATOM 191 OD2 ASP A 17 8.892 2.472 -5.329 1.00 0.00 O ATOM 0 H ASP A 17 11.296 4.279 -3.172 1.00 0.00 H new ATOM 0 HA ASP A 17 12.011 1.540 -2.537 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.503 0.987 -5.057 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.190 0.926 -3.897 1.00 0.00 H new ATOM 196 N ALA A 18 13.386 3.943 -4.149 1.00 0.00 N ATOM 197 CA ALA A 18 14.627 4.411 -4.757 1.00 0.00 C ATOM 198 C ALA A 18 14.539 4.370 -6.278 1.00 0.00 C ATOM 199 O ALA A 18 14.980 5.292 -6.965 1.00 0.00 O ATOM 200 CB ALA A 18 15.801 3.574 -4.271 1.00 0.00 C ATOM 0 H ALA A 18 12.745 4.687 -3.875 1.00 0.00 H new ATOM 0 HA ALA A 18 14.785 5.446 -4.455 1.00 0.00 H new ATOM 0 HB1 ALA A 18 16.720 3.934 -4.733 1.00 0.00 H new ATOM 0 HB2 ALA A 18 15.883 3.656 -3.187 1.00 0.00 H new ATOM 0 HB3 ALA A 18 15.642 2.531 -4.545 1.00 0.00 H new ATOM 206 N ALA A 19 13.968 3.290 -6.791 1.00 0.00 N ATOM 207 CA ALA A 19 13.811 3.103 -8.224 1.00 0.00 C ATOM 208 C ALA A 19 12.926 1.894 -8.512 1.00 0.00 C ATOM 209 O ALA A 19 12.170 1.878 -9.483 1.00 0.00 O ATOM 210 CB ALA A 19 15.171 2.940 -8.878 1.00 0.00 C ATOM 0 H ALA A 19 13.602 2.522 -6.228 1.00 0.00 H new ATOM 0 HA ALA A 19 13.326 3.985 -8.643 1.00 0.00 H new ATOM 0 HB1 ALA A 19 15.044 2.800 -9.952 1.00 0.00 H new ATOM 0 HB2 ALA A 19 15.771 3.832 -8.696 1.00 0.00 H new ATOM 0 HB3 ALA A 19 15.676 2.071 -8.456 1.00 0.00 H new ATOM 216 N THR A 20 13.022 0.886 -7.648 1.00 0.00 N ATOM 217 CA THR A 20 12.233 -0.328 -7.781 1.00 0.00 C ATOM 218 C THR A 20 11.891 -0.856 -6.398 1.00 0.00 C ATOM 219 O THR A 20 12.726 -0.802 -5.497 1.00 0.00 O ATOM 220 CB THR A 20 13.002 -1.385 -8.575 1.00 0.00 C ATOM 221 OG1 THR A 20 12.227 -2.562 -8.726 1.00 0.00 O ATOM 222 CG2 THR A 20 14.314 -1.779 -7.933 1.00 0.00 C ATOM 0 H THR A 20 13.646 0.891 -6.841 1.00 0.00 H new ATOM 0 HA THR A 20 11.314 -0.100 -8.321 1.00 0.00 H new ATOM 0 HB THR A 20 13.212 -0.924 -9.540 1.00 0.00 H new ATOM 0 HG1 THR A 20 12.736 -3.225 -9.238 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.808 -2.532 -8.547 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.955 -0.902 -7.848 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.125 -2.188 -6.940 1.00 0.00 H new ATOM 230 N CYS A 21 10.660 -1.339 -6.231 1.00 0.00 N ATOM 231 CA CYS A 21 10.197 -1.857 -4.944 1.00 0.00 C ATOM 232 C CYS A 21 11.358 -2.338 -4.072 1.00 0.00 C ATOM 233 O CYS A 21 11.706 -3.519 -4.092 1.00 0.00 O ATOM 234 CB CYS A 21 9.207 -3.009 -5.155 1.00 0.00 C ATOM 235 SG CYS A 21 7.727 -2.573 -6.129 1.00 0.00 S ATOM 0 H CYS A 21 9.963 -1.382 -6.974 1.00 0.00 H new ATOM 0 HA CYS A 21 9.701 -1.036 -4.427 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.725 -3.828 -5.653 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.888 -3.379 -4.181 1.00 0.00 H new ATOM 240 N LYS A 22 11.958 -1.424 -3.306 1.00 0.00 N ATOM 241 CA LYS A 22 13.076 -1.786 -2.436 1.00 0.00 C ATOM 242 C LYS A 22 13.479 -0.640 -1.504 1.00 0.00 C ATOM 243 O LYS A 22 14.387 0.130 -1.818 1.00 0.00 O ATOM 244 CB LYS A 22 14.279 -2.213 -3.278 1.00 0.00 C ATOM 245 CG LYS A 22 15.585 -2.244 -2.502 1.00 0.00 C ATOM 246 CD LYS A 22 16.557 -1.188 -3.003 1.00 0.00 C ATOM 247 CE LYS A 22 17.611 -1.790 -3.918 1.00 0.00 C ATOM 248 NZ LYS A 22 17.016 -2.338 -5.168 1.00 0.00 N ATOM 0 H LYS A 22 11.692 -0.440 -3.271 1.00 0.00 H new ATOM 0 HA LYS A 22 12.745 -2.617 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 22 14.089 -3.203 -3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 22 14.383 -1.529 -4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 22 15.384 -2.082 -1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 22 16.040 -3.230 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 22 16.009 -0.412 -3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 22 17.043 -0.707 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 22 18.349 -1.029 -4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 22 18.140 -2.583 -3.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 17.768 -2.739 -5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.330 -3.082 -4.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.533 -1.576 -5.686 1.00 0.00 H new ATOM 262 N LEU A 23 12.818 -0.539 -0.351 1.00 0.00 N ATOM 263 CA LEU A 23 13.135 0.504 0.621 1.00 0.00 C ATOM 264 C LEU A 23 13.692 -0.100 1.906 1.00 0.00 C ATOM 265 O LEU A 23 13.633 -1.312 2.111 1.00 0.00 O ATOM 266 CB LEU A 23 11.896 1.338 0.945 1.00 0.00 C ATOM 267 CG LEU A 23 10.645 0.534 1.304 1.00 0.00 C ATOM 268 CD1 LEU A 23 9.623 1.423 1.991 1.00 0.00 C ATOM 269 CD2 LEU A 23 10.046 -0.109 0.062 1.00 0.00 C ATOM 0 H LEU A 23 12.063 -1.164 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 23 13.893 1.149 0.176 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.132 2.002 1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.668 1.970 0.086 1.00 0.00 H new ATOM 0 HG LEU A 23 10.932 -0.259 1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.739 0.836 2.240 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.054 1.835 2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 23 9.342 2.237 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.157 -0.676 0.339 1.00 0.00 H new ATOM 0 HD22 LEU A 23 9.773 0.667 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.778 -0.779 -0.390 1.00 0.00 H new ATOM 281 N ARG A 24 14.232 0.755 2.769 1.00 0.00 N ATOM 282 CA ARG A 24 14.798 0.307 4.037 1.00 0.00 C ATOM 283 C ARG A 24 13.826 0.546 5.189 1.00 0.00 C ATOM 284 O ARG A 24 14.098 0.170 6.329 1.00 0.00 O ATOM 285 CB ARG A 24 16.118 1.030 4.313 1.00 0.00 C ATOM 286 CG ARG A 24 17.279 0.520 3.474 1.00 0.00 C ATOM 287 CD ARG A 24 18.554 1.299 3.757 1.00 0.00 C ATOM 288 NE ARG A 24 19.649 0.426 4.171 1.00 0.00 N ATOM 289 CZ ARG A 24 20.835 0.873 4.572 1.00 0.00 C ATOM 290 NH1 ARG A 24 21.075 2.177 4.613 1.00 0.00 N ATOM 291 NH2 ARG A 24 21.781 0.017 4.933 1.00 0.00 N ATOM 0 H ARG A 24 14.290 1.761 2.614 1.00 0.00 H new ATOM 0 HA ARG A 24 14.984 -0.764 3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.985 2.095 4.125 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.368 0.922 5.368 1.00 0.00 H new ATOM 0 HG2 ARG A 24 17.443 -0.537 3.682 1.00 0.00 H new ATOM 0 HG3 ARG A 24 17.029 0.601 2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 24 18.848 1.850 2.864 1.00 0.00 H new ATOM 0 HD3 ARG A 24 18.363 2.036 4.537 1.00 0.00 H new ATOM 0 HE ARG A 24 19.495 -0.582 4.151 1.00 0.00 H new ATOM 0 HH11 ARG A 24 20.349 2.838 4.337 1.00 0.00 H new ATOM 0 HH12 ARG A 24 21.985 2.519 4.921 1.00 0.00 H new ATOM 0 HH21 ARG A 24 21.599 -0.986 4.903 1.00 0.00 H new ATOM 0 HH22 ARG A 24 22.690 0.362 5.240 1.00 0.00 H new ATOM 305 N GLN A 25 12.694 1.178 4.889 1.00 0.00 N ATOM 306 CA GLN A 25 11.689 1.468 5.908 1.00 0.00 C ATOM 307 C GLN A 25 10.451 0.595 5.728 1.00 0.00 C ATOM 308 O GLN A 25 9.569 0.568 6.587 1.00 0.00 O ATOM 309 CB GLN A 25 11.297 2.946 5.861 1.00 0.00 C ATOM 310 CG GLN A 25 10.987 3.450 4.461 1.00 0.00 C ATOM 311 CD GLN A 25 10.606 4.917 4.441 1.00 0.00 C ATOM 312 OE1 GLN A 25 10.077 5.447 5.418 1.00 0.00 O ATOM 313 NE2 GLN A 25 10.874 5.583 3.323 1.00 0.00 N ATOM 0 H GLN A 25 12.450 1.498 3.952 1.00 0.00 H new ATOM 0 HA GLN A 25 12.125 1.243 6.881 1.00 0.00 H new ATOM 0 HB2 GLN A 25 10.425 3.102 6.496 1.00 0.00 H new ATOM 0 HB3 GLN A 25 12.107 3.542 6.281 1.00 0.00 H new ATOM 0 HG2 GLN A 25 11.857 3.295 3.822 1.00 0.00 H new ATOM 0 HG3 GLN A 25 10.173 2.861 4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.314 5.104 2.537 1.00 0.00 H new ATOM 0 HE22 GLN A 25 10.640 6.573 3.251 1.00 0.00 H new ATOM 322 N GLY A 26 10.393 -0.118 4.611 1.00 0.00 N ATOM 323 CA GLY A 26 9.261 -0.987 4.341 1.00 0.00 C ATOM 324 C GLY A 26 7.983 -0.219 4.050 1.00 0.00 C ATOM 325 O GLY A 26 7.435 0.449 4.927 1.00 0.00 O ATOM 0 H GLY A 26 11.110 -0.111 3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.496 -1.628 3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.099 -1.641 5.198 1.00 0.00 H new ATOM 329 N ALA A 27 7.513 -0.316 2.810 1.00 0.00 N ATOM 330 CA ALA A 27 6.300 0.364 2.383 1.00 0.00 C ATOM 331 C ALA A 27 5.043 -0.477 2.656 1.00 0.00 C ATOM 332 O ALA A 27 4.045 -0.362 1.946 1.00 0.00 O ATOM 333 CB ALA A 27 6.410 0.696 0.900 1.00 0.00 C ATOM 0 H ALA A 27 7.962 -0.866 2.078 1.00 0.00 H new ATOM 0 HA ALA A 27 6.198 1.282 2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.504 1.206 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.271 1.344 0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.534 -0.224 0.329 1.00 0.00 H new ATOM 339 N GLN A 28 5.100 -1.324 3.685 1.00 0.00 N ATOM 340 CA GLN A 28 3.965 -2.189 4.046 1.00 0.00 C ATOM 341 C GLN A 28 2.668 -1.406 4.200 1.00 0.00 C ATOM 342 O GLN A 28 2.453 -0.735 5.210 1.00 0.00 O ATOM 343 CB GLN A 28 4.234 -2.942 5.346 1.00 0.00 C ATOM 344 CG GLN A 28 5.702 -3.129 5.655 1.00 0.00 C ATOM 345 CD GLN A 28 6.256 -2.030 6.540 1.00 0.00 C ATOM 346 OE1 GLN A 28 7.309 -1.462 6.258 1.00 0.00 O ATOM 347 NE2 GLN A 28 5.544 -1.725 7.619 1.00 0.00 N ATOM 0 H GLN A 28 5.917 -1.433 4.285 1.00 0.00 H new ATOM 0 HA GLN A 28 3.854 -2.896 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 28 3.765 -2.403 6.170 1.00 0.00 H new ATOM 0 HB3 GLN A 28 3.757 -3.921 5.293 1.00 0.00 H new ATOM 0 HG2 GLN A 28 5.847 -4.092 6.144 1.00 0.00 H new ATOM 0 HG3 GLN A 28 6.265 -3.158 4.722 1.00 0.00 H new ATOM 0 HE21 GLN A 28 4.675 -2.223 7.814 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.866 -0.993 8.252 1.00 0.00 H new ATOM 356 N CYS A 29 1.803 -1.502 3.199 1.00 0.00 N ATOM 357 CA CYS A 29 0.524 -0.809 3.233 1.00 0.00 C ATOM 358 C CYS A 29 0.736 0.586 3.772 1.00 0.00 C ATOM 359 O CYS A 29 0.006 1.055 4.645 1.00 0.00 O ATOM 360 CB CYS A 29 -0.478 -1.563 4.112 1.00 0.00 C ATOM 361 SG CYS A 29 -1.068 -3.135 3.402 1.00 0.00 S ATOM 0 H CYS A 29 1.964 -2.052 2.355 1.00 0.00 H new ATOM 0 HA CYS A 29 0.118 -0.759 2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.015 -1.766 5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.336 -0.918 4.299 1.00 0.00 H new ATOM 366 N ALA A 30 1.761 1.236 3.250 1.00 0.00 N ATOM 367 CA ALA A 30 2.100 2.580 3.683 1.00 0.00 C ATOM 368 C ALA A 30 1.261 3.608 2.923 1.00 0.00 C ATOM 369 O ALA A 30 0.037 3.489 2.888 1.00 0.00 O ATOM 370 CB ALA A 30 3.593 2.820 3.515 1.00 0.00 C ATOM 0 H ALA A 30 2.372 0.856 2.527 1.00 0.00 H new ATOM 0 HA ALA A 30 1.867 2.692 4.742 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.838 3.830 3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.147 2.099 4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.865 2.702 2.466 1.00 0.00 H new ATOM 376 N GLU A 31 1.899 4.596 2.287 1.00 0.00 N ATOM 377 CA GLU A 31 1.155 5.582 1.509 1.00 0.00 C ATOM 378 C GLU A 31 0.592 4.883 0.290 1.00 0.00 C ATOM 379 O GLU A 31 0.995 5.142 -0.842 1.00 0.00 O ATOM 380 CB GLU A 31 2.052 6.743 1.082 1.00 0.00 C ATOM 381 CG GLU A 31 1.367 7.726 0.147 1.00 0.00 C ATOM 382 CD GLU A 31 2.262 8.167 -0.994 1.00 0.00 C ATOM 383 OE1 GLU A 31 3.469 7.848 -0.961 1.00 0.00 O ATOM 384 OE2 GLU A 31 1.755 8.832 -1.923 1.00 0.00 O ATOM 0 H GLU A 31 2.910 4.730 2.296 1.00 0.00 H new ATOM 0 HA GLU A 31 0.354 5.999 2.119 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.392 7.275 1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.940 6.344 0.591 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.466 7.267 -0.260 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.051 8.601 0.715 1.00 0.00 H new ATOM 391 N GLY A 32 -0.304 3.951 0.551 1.00 0.00 N ATOM 392 CA GLY A 32 -0.881 3.160 -0.498 1.00 0.00 C ATOM 393 C GLY A 32 -0.171 1.831 -0.586 1.00 0.00 C ATOM 394 O GLY A 32 1.000 1.725 -0.221 1.00 0.00 O ATOM 0 H GLY A 32 -0.644 3.729 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.942 3.004 -0.306 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.803 3.688 -1.449 1.00 0.00 H new ATOM 398 N LEU A 33 -0.876 0.810 -1.026 1.00 0.00 N ATOM 399 CA LEU A 33 -0.303 -0.523 -1.108 1.00 0.00 C ATOM 400 C LEU A 33 1.180 -0.505 -1.512 1.00 0.00 C ATOM 401 O LEU A 33 1.676 0.476 -2.066 1.00 0.00 O ATOM 402 CB LEU A 33 -1.112 -1.385 -2.071 1.00 0.00 C ATOM 403 CG LEU A 33 -1.126 -2.871 -1.729 1.00 0.00 C ATOM 404 CD1 LEU A 33 0.103 -3.540 -2.305 1.00 0.00 C ATOM 405 CD2 LEU A 33 -1.188 -3.075 -0.220 1.00 0.00 C ATOM 0 H LEU A 33 -1.847 0.874 -1.333 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.351 -0.956 -0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.139 -1.020 -2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.710 -1.260 -3.076 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.015 -3.325 -2.168 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.089 -4.602 -2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.109 -3.419 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.998 -3.082 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.197 -4.142 0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.317 -2.615 0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.095 -2.615 0.172 1.00 0.00 H new ATOM 417 N CYS A 34 1.875 -1.611 -1.217 1.00 0.00 N ATOM 418 CA CYS A 34 3.299 -1.760 -1.526 1.00 0.00 C ATOM 419 C CYS A 34 3.537 -3.005 -2.382 1.00 0.00 C ATOM 420 O CYS A 34 2.631 -3.811 -2.586 1.00 0.00 O ATOM 421 CB CYS A 34 4.110 -1.826 -0.217 1.00 0.00 C ATOM 422 SG CYS A 34 5.495 -3.015 -0.199 1.00 0.00 S ATOM 0 H CYS A 34 1.465 -2.425 -0.758 1.00 0.00 H new ATOM 0 HA CYS A 34 3.632 -0.895 -2.100 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.506 -0.833 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.430 -2.077 0.597 1.00 0.00 H new ATOM 427 N CYS A 35 4.758 -3.151 -2.889 1.00 0.00 N ATOM 428 CA CYS A 35 5.096 -4.295 -3.729 1.00 0.00 C ATOM 429 C CYS A 35 6.426 -4.944 -3.333 1.00 0.00 C ATOM 430 O CYS A 35 6.738 -6.045 -3.786 1.00 0.00 O ATOM 431 CB CYS A 35 5.114 -3.862 -5.210 1.00 0.00 C ATOM 432 SG CYS A 35 6.631 -4.286 -6.145 1.00 0.00 S ATOM 0 H CYS A 35 5.525 -2.496 -2.734 1.00 0.00 H new ATOM 0 HA CYS A 35 4.328 -5.054 -3.580 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.261 -4.317 -5.713 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.972 -2.782 -5.255 1.00 0.00 H new ATOM 437 N ASP A 36 7.209 -4.268 -2.507 1.00 0.00 N ATOM 438 CA ASP A 36 8.502 -4.810 -2.088 1.00 0.00 C ATOM 439 C ASP A 36 8.378 -5.689 -0.853 1.00 0.00 C ATOM 440 O ASP A 36 7.285 -5.907 -0.327 1.00 0.00 O ATOM 441 CB ASP A 36 9.520 -3.702 -1.806 1.00 0.00 C ATOM 442 CG ASP A 36 8.897 -2.327 -1.680 1.00 0.00 C ATOM 443 OD1 ASP A 36 8.008 -2.154 -0.821 1.00 0.00 O ATOM 444 OD2 ASP A 36 9.306 -1.421 -2.433 1.00 0.00 O ATOM 0 H ASP A 36 6.981 -3.354 -2.115 1.00 0.00 H new ATOM 0 HA ASP A 36 8.855 -5.417 -2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.054 -3.936 -0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.259 -3.686 -2.607 1.00 0.00 H new ATOM 449 N GLN A 37 9.525 -6.180 -0.392 1.00 0.00 N ATOM 450 CA GLN A 37 9.581 -7.027 0.785 1.00 0.00 C ATOM 451 C GLN A 37 8.901 -6.353 1.969 1.00 0.00 C ATOM 452 O GLN A 37 8.570 -7.014 2.953 1.00 0.00 O ATOM 453 CB GLN A 37 11.034 -7.353 1.135 1.00 0.00 C ATOM 454 CG GLN A 37 11.642 -8.437 0.260 1.00 0.00 C ATOM 455 CD GLN A 37 12.360 -7.875 -0.951 1.00 0.00 C ATOM 456 OE1 GLN A 37 12.649 -6.680 -1.017 1.00 0.00 O ATOM 457 NE2 GLN A 37 12.651 -8.737 -1.919 1.00 0.00 N ATOM 0 H GLN A 37 10.432 -6.001 -0.823 1.00 0.00 H new ATOM 0 HA GLN A 37 9.052 -7.953 0.562 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.633 -6.447 1.045 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.086 -7.667 2.177 1.00 0.00 H new ATOM 0 HG2 GLN A 37 12.342 -9.026 0.852 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.855 -9.115 -0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.393 -9.719 -1.822 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.133 -8.417 -2.759 1.00 0.00 H new ATOM 466 N CYS A 38 8.700 -5.032 1.862 1.00 0.00 N ATOM 467 CA CYS A 38 8.057 -4.250 2.917 1.00 0.00 C ATOM 468 C CYS A 38 7.175 -5.127 3.790 1.00 0.00 C ATOM 469 O CYS A 38 7.226 -5.049 5.014 1.00 0.00 O ATOM 470 CB CYS A 38 7.207 -3.118 2.318 1.00 0.00 C ATOM 471 SG CYS A 38 5.571 -3.654 1.719 1.00 0.00 S ATOM 0 H CYS A 38 8.977 -4.483 1.048 1.00 0.00 H new ATOM 0 HA CYS A 38 8.849 -3.821 3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 38 7.070 -2.343 3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.754 -2.665 1.491 1.00 0.00 H new ATOM 476 N ARG A 39 6.356 -5.949 3.141 1.00 0.00 N ATOM 477 CA ARG A 39 5.428 -6.830 3.840 1.00 0.00 C ATOM 478 C ARG A 39 4.080 -6.132 3.934 1.00 0.00 C ATOM 479 O ARG A 39 3.941 -4.998 3.477 1.00 0.00 O ATOM 480 CB ARG A 39 5.960 -7.231 5.227 1.00 0.00 C ATOM 481 CG ARG A 39 5.482 -6.357 6.381 1.00 0.00 C ATOM 482 CD ARG A 39 4.798 -7.181 7.462 1.00 0.00 C ATOM 483 NE ARG A 39 3.696 -7.983 6.931 1.00 0.00 N ATOM 484 CZ ARG A 39 3.803 -9.267 6.589 1.00 0.00 C ATOM 485 NH1 ARG A 39 4.965 -9.899 6.694 1.00 0.00 N ATOM 486 NH2 ARG A 39 2.742 -9.920 6.134 1.00 0.00 N ATOM 0 H ARG A 39 6.317 -6.023 2.124 1.00 0.00 H new ATOM 0 HA ARG A 39 5.317 -7.759 3.280 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.667 -8.262 5.427 1.00 0.00 H new ATOM 0 HB3 ARG A 39 7.049 -7.208 5.202 1.00 0.00 H new ATOM 0 HG2 ARG A 39 6.331 -5.825 6.811 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.790 -5.603 6.005 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.529 -7.838 7.933 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.420 -6.516 8.239 1.00 0.00 H new ATOM 0 HE ARG A 39 2.789 -7.531 6.815 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.786 -9.402 7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.037 -10.882 6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.846 -9.440 6.046 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.822 -10.902 5.872 1.00 0.00 H new ATOM 500 N PHE A 40 3.076 -6.801 4.479 1.00 0.00 N ATOM 501 CA PHE A 40 1.755 -6.196 4.552 1.00 0.00 C ATOM 502 C PHE A 40 0.941 -6.701 5.735 1.00 0.00 C ATOM 503 O PHE A 40 1.102 -7.835 6.187 1.00 0.00 O ATOM 504 CB PHE A 40 1.038 -6.449 3.232 1.00 0.00 C ATOM 505 CG PHE A 40 1.921 -6.102 2.076 1.00 0.00 C ATOM 506 CD1 PHE A 40 2.875 -7.000 1.623 1.00 0.00 C ATOM 507 CD2 PHE A 40 1.839 -4.861 1.479 1.00 0.00 C ATOM 508 CE1 PHE A 40 3.725 -6.665 0.594 1.00 0.00 C ATOM 509 CE2 PHE A 40 2.690 -4.517 0.456 1.00 0.00 C ATOM 510 CZ PHE A 40 3.636 -5.417 0.011 1.00 0.00 C ATOM 0 H PHE A 40 3.146 -7.741 4.869 1.00 0.00 H new ATOM 0 HA PHE A 40 1.869 -5.124 4.716 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.742 -7.496 3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 40 0.124 -5.856 3.189 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.952 -7.974 2.083 1.00 0.00 H new ATOM 0 HD2 PHE A 40 1.098 -4.152 1.819 1.00 0.00 H new ATOM 0 HE1 PHE A 40 4.459 -7.376 0.244 1.00 0.00 H new ATOM 0 HE2 PHE A 40 2.618 -3.541 -0.000 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.306 -5.146 -0.792 1.00 0.00 H new ATOM 520 N MET A 41 0.082 -5.825 6.237 1.00 0.00 N ATOM 521 CA MET A 41 -0.761 -6.123 7.382 1.00 0.00 C ATOM 522 C MET A 41 -1.694 -7.301 7.130 1.00 0.00 C ATOM 523 O MET A 41 -1.401 -8.423 7.541 1.00 0.00 O ATOM 524 CB MET A 41 -1.586 -4.892 7.752 1.00 0.00 C ATOM 525 CG MET A 41 -1.141 -4.227 9.044 1.00 0.00 C ATOM 526 SD MET A 41 -1.208 -5.343 10.458 1.00 0.00 S ATOM 527 CE MET A 41 -2.693 -4.765 11.275 1.00 0.00 C ATOM 0 H MET A 41 -0.049 -4.886 5.860 1.00 0.00 H new ATOM 0 HA MET A 41 -0.100 -6.398 8.204 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.525 -4.167 6.940 1.00 0.00 H new ATOM 0 HB3 MET A 41 -2.633 -5.181 7.844 1.00 0.00 H new ATOM 0 HG2 MET A 41 -0.122 -3.857 8.926 1.00 0.00 H new ATOM 0 HG3 MET A 41 -1.774 -3.361 9.239 1.00 0.00 H new ATOM 0 HE1 MET A 41 -3.176 -5.599 11.784 1.00 0.00 H new ATOM 0 HE2 MET A 41 -2.432 -3.997 12.003 1.00 0.00 H new ATOM 0 HE3 MET A 41 -3.376 -4.347 10.535 1.00 0.00 H new ATOM 537 N LYS A 42 -2.831 -7.011 6.484 1.00 0.00 N ATOM 538 CA LYS A 42 -3.869 -8.003 6.186 1.00 0.00 C ATOM 539 C LYS A 42 -5.135 -7.662 6.963 1.00 0.00 C ATOM 540 O LYS A 42 -6.215 -8.179 6.680 1.00 0.00 O ATOM 541 CB LYS A 42 -3.426 -9.427 6.533 1.00 0.00 C ATOM 542 CG LYS A 42 -4.484 -10.480 6.250 1.00 0.00 C ATOM 543 CD LYS A 42 -4.077 -11.382 5.100 1.00 0.00 C ATOM 544 CE LYS A 42 -3.624 -12.747 5.591 1.00 0.00 C ATOM 545 NZ LYS A 42 -3.527 -13.733 4.479 1.00 0.00 N ATOM 0 H LYS A 42 -3.057 -6.074 6.151 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.059 -7.969 5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.526 -9.667 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.158 -9.468 7.589 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.649 -11.081 7.144 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.430 -9.993 6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.917 -11.501 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -3.271 -10.912 4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.654 -12.654 6.079 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.324 -13.114 6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.215 -14.651 4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.458 -13.842 4.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.840 -13.396 3.775 1.00 0.00 H new ATOM 559 N GLU A 43 -4.984 -6.782 7.948 1.00 0.00 N ATOM 560 CA GLU A 43 -6.101 -6.357 8.779 1.00 0.00 C ATOM 561 C GLU A 43 -6.484 -4.913 8.479 1.00 0.00 C ATOM 562 O GLU A 43 -6.006 -3.979 9.123 1.00 0.00 O ATOM 563 CB GLU A 43 -5.744 -6.510 10.255 1.00 0.00 C ATOM 564 CG GLU A 43 -6.878 -6.144 11.198 1.00 0.00 C ATOM 565 CD GLU A 43 -7.139 -7.216 12.238 1.00 0.00 C ATOM 566 OE1 GLU A 43 -6.167 -7.678 12.871 1.00 0.00 O ATOM 567 OE2 GLU A 43 -8.316 -7.594 12.419 1.00 0.00 O ATOM 0 H GLU A 43 -4.093 -6.348 8.190 1.00 0.00 H new ATOM 0 HA GLU A 43 -6.958 -6.991 8.551 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.446 -7.541 10.443 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.881 -5.883 10.478 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.640 -5.206 11.700 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.786 -5.975 10.620 1.00 0.00 H new ATOM 574 N GLY A 44 -7.357 -4.751 7.498 1.00 0.00 N ATOM 575 CA GLY A 44 -7.824 -3.439 7.101 1.00 0.00 C ATOM 576 C GLY A 44 -6.835 -2.325 7.340 1.00 0.00 C ATOM 577 O GLY A 44 -7.085 -1.438 8.155 1.00 0.00 O ATOM 0 H GLY A 44 -7.757 -5.520 6.960 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -8.077 -3.462 6.041 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.743 -3.215 7.643 1.00 0.00 H new ATOM 581 N THR A 45 -5.730 -2.333 6.606 1.00 0.00 N ATOM 582 CA THR A 45 -4.756 -1.268 6.746 1.00 0.00 C ATOM 583 C THR A 45 -4.990 -0.227 5.655 1.00 0.00 C ATOM 584 O THR A 45 -5.833 0.656 5.814 1.00 0.00 O ATOM 585 CB THR A 45 -3.332 -1.823 6.742 1.00 0.00 C ATOM 586 OG1 THR A 45 -3.251 -2.966 7.574 1.00 0.00 O ATOM 587 CG2 THR A 45 -2.316 -0.825 7.238 1.00 0.00 C ATOM 0 H THR A 45 -5.492 -3.051 5.922 1.00 0.00 H new ATOM 0 HA THR A 45 -4.882 -0.776 7.710 1.00 0.00 H new ATOM 0 HB THR A 45 -3.105 -2.069 5.705 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.782 -2.819 8.384 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.323 -1.274 7.213 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.331 0.058 6.599 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.558 -0.537 8.261 1.00 0.00 H new ATOM 595 N ILE A 46 -4.284 -0.337 4.543 1.00 0.00 N ATOM 596 CA ILE A 46 -4.478 0.595 3.442 1.00 0.00 C ATOM 597 C ILE A 46 -3.878 0.071 2.134 1.00 0.00 C ATOM 598 O ILE A 46 -2.692 0.254 1.857 1.00 0.00 O ATOM 599 CB ILE A 46 -3.936 2.012 3.791 1.00 0.00 C ATOM 600 CG1 ILE A 46 -5.110 2.946 4.089 1.00 0.00 C ATOM 601 CG2 ILE A 46 -3.073 2.602 2.679 1.00 0.00 C ATOM 602 CD1 ILE A 46 -5.346 3.172 5.566 1.00 0.00 C ATOM 0 H ILE A 46 -3.578 -1.054 4.378 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.553 0.684 3.286 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.298 1.911 4.669 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.930 3.907 3.607 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.015 2.531 3.645 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.722 3.590 2.976 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.217 1.952 2.499 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.663 2.686 1.766 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -6.194 3.844 5.700 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -5.558 2.219 6.051 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.456 3.616 6.013 1.00 0.00 H new ATOM 614 N CYS A 47 -4.722 -0.559 1.319 1.00 0.00 N ATOM 615 CA CYS A 47 -4.294 -1.070 0.025 1.00 0.00 C ATOM 616 C CYS A 47 -4.639 -0.048 -1.058 1.00 0.00 C ATOM 617 O CYS A 47 -4.681 -0.372 -2.244 1.00 0.00 O ATOM 618 CB CYS A 47 -4.936 -2.433 -0.257 1.00 0.00 C ATOM 619 SG CYS A 47 -6.312 -2.409 -1.446 1.00 0.00 S ATOM 0 H CYS A 47 -5.705 -0.726 1.535 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.214 -1.220 0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.167 -3.109 -0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.297 -2.848 0.684 1.00 0.00 H new ATOM 624 N ARG A 48 -4.883 1.192 -0.608 1.00 0.00 N ATOM 625 CA ARG A 48 -5.233 2.318 -1.479 1.00 0.00 C ATOM 626 C ARG A 48 -5.113 1.969 -2.957 1.00 0.00 C ATOM 627 O ARG A 48 -4.056 1.550 -3.419 1.00 0.00 O ATOM 628 CB ARG A 48 -4.318 3.504 -1.164 1.00 0.00 C ATOM 629 CG ARG A 48 -4.377 3.955 0.286 1.00 0.00 C ATOM 630 CD ARG A 48 -4.862 5.391 0.401 1.00 0.00 C ATOM 631 NE ARG A 48 -5.988 5.518 1.323 1.00 0.00 N ATOM 632 CZ ARG A 48 -6.550 6.680 1.640 1.00 0.00 C ATOM 633 NH1 ARG A 48 -6.093 7.806 1.111 1.00 0.00 N ATOM 634 NH2 ARG A 48 -7.570 6.716 2.486 1.00 0.00 N ATOM 0 H ARG A 48 -4.842 1.441 0.380 1.00 0.00 H new ATOM 0 HA ARG A 48 -6.275 2.571 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -3.291 3.234 -1.409 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -4.590 4.341 -1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -5.043 3.299 0.846 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -3.389 3.866 0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.042 6.024 0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -5.157 5.753 -0.584 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.363 4.669 1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -5.309 7.782 0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.526 8.697 1.356 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -7.924 5.851 2.895 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -8.000 7.608 2.728 1.00 0.00 H new ATOM 648 N ARG A 49 -6.206 2.147 -3.693 1.00 0.00 N ATOM 649 CA ARG A 49 -6.225 1.852 -5.121 1.00 0.00 C ATOM 650 C ARG A 49 -7.509 2.365 -5.767 1.00 0.00 C ATOM 651 O ARG A 49 -8.319 1.583 -6.264 1.00 0.00 O ATOM 652 CB ARG A 49 -6.087 0.347 -5.355 1.00 0.00 C ATOM 653 CG ARG A 49 -4.995 -0.018 -6.347 1.00 0.00 C ATOM 654 CD ARG A 49 -5.569 -0.678 -7.590 1.00 0.00 C ATOM 655 NE ARG A 49 -6.677 -1.574 -7.273 1.00 0.00 N ATOM 656 CZ ARG A 49 -7.643 -1.883 -8.132 1.00 0.00 C ATOM 657 NH1 ARG A 49 -7.635 -1.369 -9.354 1.00 0.00 N ATOM 658 NH2 ARG A 49 -8.618 -2.706 -7.770 1.00 0.00 N ATOM 0 H ARG A 49 -7.091 2.494 -3.323 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.380 2.362 -5.583 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.880 -0.142 -4.403 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -7.038 -0.045 -5.715 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.445 0.879 -6.631 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -4.282 -0.692 -5.873 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.912 0.091 -8.283 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -4.784 -1.238 -8.098 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.712 -1.986 -6.340 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.887 -0.736 -9.636 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.377 -1.607 -10.012 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.628 -3.103 -6.831 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.358 -2.942 -8.431 1.00 0.00 H new ATOM 672 N ALA A 50 -7.689 3.682 -5.755 1.00 0.00 N ATOM 673 CA ALA A 50 -8.875 4.297 -6.340 1.00 0.00 C ATOM 674 C ALA A 50 -8.498 5.301 -7.424 1.00 0.00 C ATOM 675 O ALA A 50 -7.364 5.314 -7.903 1.00 0.00 O ATOM 676 CB ALA A 50 -9.706 4.972 -5.259 1.00 0.00 C ATOM 0 H ALA A 50 -7.029 4.344 -5.347 1.00 0.00 H new ATOM 0 HA ALA A 50 -9.470 3.510 -6.804 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -10.588 5.427 -5.709 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -10.016 4.231 -4.522 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -9.110 5.742 -4.770 1.00 0.00 H new ATOM 682 N ARG A 51 -9.455 6.141 -7.806 1.00 0.00 N ATOM 683 CA ARG A 51 -9.220 7.148 -8.834 1.00 0.00 C ATOM 684 C ARG A 51 -9.673 8.528 -8.359 1.00 0.00 C ATOM 685 O ARG A 51 -8.933 9.223 -7.663 1.00 0.00 O ATOM 686 CB ARG A 51 -9.946 6.767 -10.126 1.00 0.00 C ATOM 687 CG ARG A 51 -11.254 6.028 -9.894 1.00 0.00 C ATOM 688 CD ARG A 51 -12.354 6.543 -10.807 1.00 0.00 C ATOM 689 NE ARG A 51 -13.246 5.474 -11.246 1.00 0.00 N ATOM 690 CZ ARG A 51 -12.856 4.456 -12.008 1.00 0.00 C ATOM 691 NH1 ARG A 51 -11.596 4.372 -12.411 1.00 0.00 N ATOM 692 NH2 ARG A 51 -13.727 3.522 -12.366 1.00 0.00 N ATOM 0 H ARG A 51 -10.399 6.144 -7.420 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.149 7.190 -9.031 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -10.146 7.671 -10.701 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -9.289 6.143 -10.732 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -11.106 4.962 -10.066 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -11.559 6.144 -8.854 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -12.932 7.305 -10.284 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -11.907 7.023 -11.678 1.00 0.00 H new ATOM 0 HE ARG A 51 -14.222 5.510 -10.952 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -10.924 5.089 -12.137 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -11.298 3.591 -12.995 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -14.697 3.584 -12.057 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -13.427 2.742 -12.950 1.00 0.00 H new ATOM 706 N GLY A 52 -10.891 8.918 -8.737 1.00 0.00 N ATOM 707 CA GLY A 52 -11.417 10.213 -8.338 1.00 0.00 C ATOM 708 C GLY A 52 -10.339 11.274 -8.229 1.00 0.00 C ATOM 709 O GLY A 52 -9.620 11.540 -9.192 1.00 0.00 O ATOM 0 H GLY A 52 -11.521 8.359 -9.312 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -12.166 10.535 -9.061 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.923 10.115 -7.378 1.00 0.00 H new ATOM 713 N ASP A 53 -10.224 11.876 -7.050 1.00 0.00 N ATOM 714 CA ASP A 53 -9.223 12.909 -6.813 1.00 0.00 C ATOM 715 C ASP A 53 -8.050 12.354 -6.008 1.00 0.00 C ATOM 716 O ASP A 53 -7.047 13.037 -5.803 1.00 0.00 O ATOM 717 CB ASP A 53 -9.847 14.095 -6.075 1.00 0.00 C ATOM 718 CG ASP A 53 -9.196 15.413 -6.445 1.00 0.00 C ATOM 719 OD1 ASP A 53 -8.996 15.658 -7.653 1.00 0.00 O ATOM 720 OD2 ASP A 53 -8.885 16.200 -5.526 1.00 0.00 O ATOM 0 H ASP A 53 -10.812 11.666 -6.243 1.00 0.00 H new ATOM 0 HA ASP A 53 -8.850 13.248 -7.780 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -10.912 14.142 -6.303 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.758 13.938 -5.000 1.00 0.00 H new ATOM 725 N ASP A 54 -8.184 11.111 -5.556 1.00 0.00 N ATOM 726 CA ASP A 54 -7.139 10.461 -4.775 1.00 0.00 C ATOM 727 C ASP A 54 -7.304 8.946 -4.813 1.00 0.00 C ATOM 728 O ASP A 54 -7.919 8.402 -5.730 1.00 0.00 O ATOM 729 CB ASP A 54 -7.170 10.954 -3.328 1.00 0.00 C ATOM 730 CG ASP A 54 -7.216 12.467 -3.233 1.00 0.00 C ATOM 731 OD1 ASP A 54 -6.138 13.097 -3.268 1.00 0.00 O ATOM 732 OD2 ASP A 54 -8.330 13.021 -3.124 1.00 0.00 O ATOM 0 H ASP A 54 -9.009 10.533 -5.718 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.175 10.718 -5.215 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -8.040 10.534 -2.823 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.288 10.586 -2.803 1.00 0.00 H new ATOM 737 N LEU A 55 -6.754 8.268 -3.812 1.00 0.00 N ATOM 738 CA LEU A 55 -6.845 6.815 -3.736 1.00 0.00 C ATOM 739 C LEU A 55 -7.228 6.364 -2.330 1.00 0.00 C ATOM 740 O LEU A 55 -6.739 6.905 -1.339 1.00 0.00 O ATOM 741 CB LEU A 55 -5.515 6.179 -4.144 1.00 0.00 C ATOM 742 CG LEU A 55 -4.872 6.772 -5.399 1.00 0.00 C ATOM 743 CD1 LEU A 55 -3.751 5.876 -5.898 1.00 0.00 C ATOM 744 CD2 LEU A 55 -5.917 6.978 -6.485 1.00 0.00 C ATOM 0 H LEU A 55 -6.241 8.700 -3.043 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.624 6.489 -4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.814 6.275 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.674 5.113 -4.305 1.00 0.00 H new ATOM 0 HG LEU A 55 -4.446 7.742 -5.143 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -3.305 6.314 -6.791 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.990 5.779 -5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -4.152 4.891 -6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.443 7.401 -7.371 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.372 6.020 -6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.686 7.661 -6.125 1.00 0.00 H new ATOM 756 N ASP A 56 -8.103 5.366 -2.253 1.00 0.00 N ATOM 757 CA ASP A 56 -8.550 4.837 -0.972 1.00 0.00 C ATOM 758 C ASP A 56 -8.781 3.334 -1.067 1.00 0.00 C ATOM 759 O ASP A 56 -9.313 2.841 -2.062 1.00 0.00 O ATOM 760 CB ASP A 56 -9.834 5.539 -0.526 1.00 0.00 C ATOM 761 CG ASP A 56 -9.565 6.894 0.099 1.00 0.00 C ATOM 762 OD1 ASP A 56 -9.211 7.832 -0.646 1.00 0.00 O ATOM 763 OD2 ASP A 56 -9.708 7.017 1.334 1.00 0.00 O ATOM 0 H ASP A 56 -8.516 4.908 -3.065 1.00 0.00 H new ATOM 0 HA ASP A 56 -7.772 5.024 -0.232 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.494 5.663 -1.384 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -10.359 4.909 0.192 1.00 0.00 H new ATOM 768 N ASP A 57 -8.375 2.607 -0.032 1.00 0.00 N ATOM 769 CA ASP A 57 -8.538 1.160 -0.012 1.00 0.00 C ATOM 770 C ASP A 57 -7.952 0.559 1.262 1.00 0.00 C ATOM 771 O ASP A 57 -6.998 1.092 1.830 1.00 0.00 O ATOM 772 CB ASP A 57 -7.872 0.538 -1.239 1.00 0.00 C ATOM 773 CG ASP A 57 -8.832 -0.304 -2.055 1.00 0.00 C ATOM 774 OD1 ASP A 57 -9.542 0.266 -2.911 1.00 0.00 O ATOM 775 OD2 ASP A 57 -8.875 -1.533 -1.839 1.00 0.00 O ATOM 0 H ASP A 57 -7.932 2.995 0.801 1.00 0.00 H new ATOM 0 HA ASP A 57 -9.605 0.939 -0.033 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.463 1.330 -1.867 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.033 -0.080 -0.919 1.00 0.00 H new ATOM 780 N TYR A 58 -8.530 -0.554 1.703 1.00 0.00 N ATOM 781 CA TYR A 58 -8.070 -1.232 2.910 1.00 0.00 C ATOM 782 C TYR A 58 -7.168 -2.409 2.577 1.00 0.00 C ATOM 783 O TYR A 58 -7.187 -2.924 1.461 1.00 0.00 O ATOM 784 CB TYR A 58 -9.255 -1.680 3.758 1.00 0.00 C ATOM 785 CG TYR A 58 -9.814 -0.560 4.601 1.00 0.00 C ATOM 786 CD1 TYR A 58 -10.275 0.609 4.009 1.00 0.00 C ATOM 787 CD2 TYR A 58 -9.861 -0.658 5.985 1.00 0.00 C ATOM 788 CE1 TYR A 58 -10.771 1.648 4.771 1.00 0.00 C ATOM 789 CE2 TYR A 58 -10.354 0.378 6.755 1.00 0.00 C ATOM 790 CZ TYR A 58 -10.808 1.528 6.144 1.00 0.00 C ATOM 791 OH TYR A 58 -11.299 2.562 6.909 1.00 0.00 O ATOM 0 H TYR A 58 -9.319 -1.006 1.242 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.481 -0.520 3.488 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -10.039 -2.067 3.107 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.945 -2.500 4.406 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.245 0.707 2.934 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.507 -1.557 6.467 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -11.128 2.549 4.295 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.384 0.288 7.831 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.256 2.317 7.857 1.00 0.00 H new ATOM 801 N CYS A 59 -6.350 -2.800 3.548 1.00 0.00 N ATOM 802 CA CYS A 59 -5.391 -3.881 3.359 1.00 0.00 C ATOM 803 C CYS A 59 -5.821 -5.202 3.996 1.00 0.00 C ATOM 804 O CYS A 59 -5.805 -5.357 5.217 1.00 0.00 O ATOM 805 CB CYS A 59 -4.052 -3.449 3.934 1.00 0.00 C ATOM 806 SG CYS A 59 -2.926 -2.690 2.712 1.00 0.00 S ATOM 0 H CYS A 59 -6.333 -2.382 4.478 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.323 -4.068 2.287 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.228 -2.738 4.741 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -3.561 -4.317 4.375 1.00 0.00 H new ATOM 811 N ASN A 60 -6.160 -6.162 3.142 1.00 0.00 N ATOM 812 CA ASN A 60 -6.552 -7.504 3.552 1.00 0.00 C ATOM 813 C ASN A 60 -5.877 -8.482 2.601 1.00 0.00 C ATOM 814 O ASN A 60 -5.854 -8.242 1.396 1.00 0.00 O ATOM 815 CB ASN A 60 -8.072 -7.674 3.484 1.00 0.00 C ATOM 816 CG ASN A 60 -8.803 -6.434 3.941 1.00 0.00 C ATOM 817 OD1 ASN A 60 -9.853 -6.080 3.405 1.00 0.00 O ATOM 818 ND2 ASN A 60 -8.246 -5.767 4.937 1.00 0.00 N ATOM 0 H ASN A 60 -6.170 -6.027 2.131 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.248 -7.686 4.583 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.365 -7.910 2.461 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.370 -8.519 4.104 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.688 -4.919 5.293 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.374 -6.100 5.349 1.00 0.00 H new ATOM 825 N GLY A 61 -5.291 -9.555 3.120 1.00 0.00 N ATOM 826 CA GLY A 61 -4.600 -10.483 2.236 1.00 0.00 C ATOM 827 C GLY A 61 -3.802 -9.715 1.203 1.00 0.00 C ATOM 828 O GLY A 61 -3.717 -10.105 0.039 1.00 0.00 O ATOM 0 H GLY A 61 -5.279 -9.798 4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.937 -11.126 2.816 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -5.322 -11.133 1.741 1.00 0.00 H new ATOM 832 N ILE A 62 -3.279 -8.575 1.653 1.00 0.00 N ATOM 833 CA ILE A 62 -2.524 -7.650 0.808 1.00 0.00 C ATOM 834 C ILE A 62 -1.023 -7.922 0.755 1.00 0.00 C ATOM 835 O ILE A 62 -0.235 -7.023 1.044 1.00 0.00 O ATOM 836 CB ILE A 62 -2.690 -6.195 1.295 1.00 0.00 C ATOM 837 CG1 ILE A 62 -2.806 -6.115 2.824 1.00 0.00 C ATOM 838 CG2 ILE A 62 -3.902 -5.551 0.655 1.00 0.00 C ATOM 839 CD1 ILE A 62 -1.853 -7.005 3.595 1.00 0.00 C ATOM 0 H ILE A 62 -3.368 -8.265 2.621 1.00 0.00 H new ATOM 0 HA ILE A 62 -2.941 -7.803 -0.187 1.00 0.00 H new ATOM 0 HB ILE A 62 -1.794 -5.652 0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -2.640 -5.082 3.131 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -3.827 -6.372 3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.000 -4.526 1.012 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -3.783 -5.548 -0.428 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.796 -6.115 0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -2.017 -6.873 4.665 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -2.030 -8.046 3.327 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.825 -6.737 3.349 1.00 0.00 H new ATOM 851 N SER A 63 -0.604 -9.111 0.359 1.00 0.00 N ATOM 852 CA SER A 63 0.822 -9.375 0.258 1.00 0.00 C ATOM 853 C SER A 63 1.377 -8.610 -0.934 1.00 0.00 C ATOM 854 O SER A 63 1.828 -9.198 -1.917 1.00 0.00 O ATOM 855 CB SER A 63 1.096 -10.865 0.110 1.00 0.00 C ATOM 856 OG SER A 63 0.207 -11.462 -0.818 1.00 0.00 O ATOM 0 H SER A 63 -1.211 -9.891 0.108 1.00 0.00 H new ATOM 0 HA SER A 63 1.314 -9.043 1.173 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.124 -11.017 -0.219 1.00 0.00 H new ATOM 0 HB3 SER A 63 0.995 -11.354 1.079 1.00 0.00 H new ATOM 0 HG SER A 63 0.407 -12.418 -0.894 1.00 0.00 H new ATOM 862 N ALA A 64 1.297 -7.287 -0.843 1.00 0.00 N ATOM 863 CA ALA A 64 1.741 -6.404 -1.907 1.00 0.00 C ATOM 864 C ALA A 64 0.681 -6.335 -2.998 1.00 0.00 C ATOM 865 O ALA A 64 0.987 -6.318 -4.190 1.00 0.00 O ATOM 866 CB ALA A 64 3.084 -6.837 -2.466 1.00 0.00 C ATOM 0 H ALA A 64 0.922 -6.800 -0.029 1.00 0.00 H new ATOM 0 HA ALA A 64 1.879 -5.405 -1.492 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.385 -6.154 -3.260 1.00 0.00 H new ATOM 0 HB2 ALA A 64 3.831 -6.822 -1.672 1.00 0.00 H new ATOM 0 HB3 ALA A 64 3.002 -7.847 -2.868 1.00 0.00 H new ATOM 872 N GLY A 65 -0.574 -6.288 -2.558 1.00 0.00 N ATOM 873 CA GLY A 65 -1.700 -6.213 -3.471 1.00 0.00 C ATOM 874 C GLY A 65 -2.963 -5.750 -2.766 1.00 0.00 C ATOM 875 O GLY A 65 -2.895 -5.163 -1.687 1.00 0.00 O ATOM 0 H GLY A 65 -0.832 -6.301 -1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.464 -5.527 -4.284 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.871 -7.192 -3.919 1.00 0.00 H new ATOM 879 N CYS A 66 -4.117 -6.016 -3.369 1.00 0.00 N ATOM 880 CA CYS A 66 -5.393 -5.620 -2.780 1.00 0.00 C ATOM 881 C CYS A 66 -6.361 -6.795 -2.695 1.00 0.00 C ATOM 882 O CYS A 66 -6.504 -7.568 -3.643 1.00 0.00 O ATOM 883 CB CYS A 66 -6.031 -4.489 -3.588 1.00 0.00 C ATOM 884 SG CYS A 66 -5.392 -2.836 -3.200 1.00 0.00 S ATOM 0 H CYS A 66 -4.196 -6.502 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 66 -5.187 -5.271 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -5.876 -4.685 -4.649 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -7.107 -4.499 -3.416 1.00 0.00 H new ATOM 889 N PRO A 67 -7.046 -6.937 -1.549 1.00 0.00 N ATOM 890 CA PRO A 67 -8.015 -8.017 -1.329 1.00 0.00 C ATOM 891 C PRO A 67 -9.198 -7.937 -2.290 1.00 0.00 C ATOM 892 O PRO A 67 -9.128 -7.272 -3.323 1.00 0.00 O ATOM 893 CB PRO A 67 -8.485 -7.794 0.113 1.00 0.00 C ATOM 894 CG PRO A 67 -8.169 -6.366 0.408 1.00 0.00 C ATOM 895 CD PRO A 67 -6.931 -6.053 -0.376 1.00 0.00 C ATOM 0 HA PRO A 67 -7.572 -8.998 -1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -9.552 -7.991 0.215 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.970 -8.462 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -8.993 -5.715 0.116 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -8.006 -6.214 1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -6.892 -5.003 -0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -6.028 -6.260 0.198 1.00 0.00 H new ATOM 903 N ARG A 68 -10.284 -8.619 -1.940 1.00 0.00 N ATOM 904 CA ARG A 68 -11.484 -8.625 -2.769 1.00 0.00 C ATOM 905 C ARG A 68 -12.705 -8.198 -1.961 1.00 0.00 C ATOM 906 O ARG A 68 -13.812 -8.689 -2.183 1.00 0.00 O ATOM 907 CB ARG A 68 -11.712 -10.017 -3.363 1.00 0.00 C ATOM 908 CG ARG A 68 -10.500 -10.572 -4.093 1.00 0.00 C ATOM 909 CD ARG A 68 -10.905 -11.576 -5.160 1.00 0.00 C ATOM 910 NE ARG A 68 -10.606 -12.949 -4.763 1.00 0.00 N ATOM 911 CZ ARG A 68 -10.589 -13.973 -5.609 1.00 0.00 C ATOM 912 NH1 ARG A 68 -10.853 -13.779 -6.894 1.00 0.00 N ATOM 913 NH2 ARG A 68 -10.307 -15.193 -5.172 1.00 0.00 N ATOM 0 H ARG A 68 -10.358 -9.175 -1.088 1.00 0.00 H new ATOM 0 HA ARG A 68 -11.339 -7.911 -3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 68 -11.990 -10.703 -2.563 1.00 0.00 H new ATOM 0 HB3 ARG A 68 -12.554 -9.975 -4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 68 -9.945 -9.754 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 68 -9.830 -11.049 -3.378 1.00 0.00 H new ATOM 0 HD2 ARG A 68 -11.972 -11.481 -5.360 1.00 0.00 H new ATOM 0 HD3 ARG A 68 -10.385 -11.346 -6.090 1.00 0.00 H new ATOM 0 HE ARG A 68 -10.399 -13.132 -3.781 1.00 0.00 H new ATOM 0 HH11 ARG A 68 -11.070 -12.842 -7.234 1.00 0.00 H new ATOM 0 HH12 ARG A 68 -10.839 -14.567 -7.542 1.00 0.00 H new ATOM 0 HH21 ARG A 68 -10.103 -15.346 -4.185 1.00 0.00 H new ATOM 0 HH22 ARG A 68 -10.295 -15.978 -5.823 1.00 0.00 H new ATOM 927 N ASN A 69 -12.495 -7.279 -1.024 1.00 0.00 N ATOM 928 CA ASN A 69 -13.578 -6.784 -0.181 1.00 0.00 C ATOM 929 C ASN A 69 -13.847 -5.306 -0.453 1.00 0.00 C ATOM 930 O ASN A 69 -13.055 -4.631 -1.109 1.00 0.00 O ATOM 931 CB ASN A 69 -13.235 -6.990 1.295 1.00 0.00 C ATOM 932 CG ASN A 69 -13.492 -8.412 1.754 1.00 0.00 C ATOM 933 OD1 ASN A 69 -13.752 -9.301 0.943 1.00 0.00 O ATOM 934 ND2 ASN A 69 -13.420 -8.634 3.062 1.00 0.00 N ATOM 0 H ASN A 69 -11.585 -6.862 -0.829 1.00 0.00 H new ATOM 0 HA ASN A 69 -14.480 -7.348 -0.420 1.00 0.00 H new ATOM 0 HB2 ASN A 69 -12.187 -6.742 1.460 1.00 0.00 H new ATOM 0 HB3 ASN A 69 -13.825 -6.303 1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 69 -13.583 -9.571 3.430 1.00 0.00 H new ATOM 0 HD22 ASN A 69 -13.201 -7.867 3.698 1.00 0.00 H new ATOM 941 N PRO A 70 -14.976 -4.787 0.051 1.00 0.00 N ATOM 942 CA PRO A 70 -15.356 -3.383 -0.138 1.00 0.00 C ATOM 943 C PRO A 70 -14.245 -2.419 0.268 1.00 0.00 C ATOM 944 O PRO A 70 -13.636 -2.568 1.327 1.00 0.00 O ATOM 945 CB PRO A 70 -16.570 -3.217 0.779 1.00 0.00 C ATOM 946 CG PRO A 70 -17.143 -4.587 0.899 1.00 0.00 C ATOM 947 CD PRO A 70 -15.973 -5.530 0.842 1.00 0.00 C ATOM 0 HA PRO A 70 -15.560 -3.155 -1.184 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -16.280 -2.822 1.753 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -17.294 -2.521 0.356 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -17.691 -4.701 1.834 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -17.846 -4.788 0.091 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -15.600 -5.768 1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -16.240 -6.474 0.367 1.00 0.00 H new ATOM 955 N PHE A 71 -13.990 -1.430 -0.583 1.00 0.00 N ATOM 956 CA PHE A 71 -12.955 -0.437 -0.318 1.00 0.00 C ATOM 957 C PHE A 71 -13.500 0.976 -0.522 1.00 0.00 C ATOM 958 O PHE A 71 -14.671 1.238 -0.245 1.00 0.00 O ATOM 959 CB PHE A 71 -11.748 -0.678 -1.227 1.00 0.00 C ATOM 960 CG PHE A 71 -11.315 -2.115 -1.288 1.00 0.00 C ATOM 961 CD1 PHE A 71 -11.094 -2.836 -0.126 1.00 0.00 C ATOM 962 CD2 PHE A 71 -11.127 -2.744 -2.509 1.00 0.00 C ATOM 963 CE1 PHE A 71 -10.693 -4.158 -0.180 1.00 0.00 C ATOM 964 CE2 PHE A 71 -10.727 -4.065 -2.569 1.00 0.00 C ATOM 965 CZ PHE A 71 -10.509 -4.773 -1.403 1.00 0.00 C ATOM 0 H PHE A 71 -14.487 -1.295 -1.463 1.00 0.00 H new ATOM 0 HA PHE A 71 -12.638 -0.536 0.720 1.00 0.00 H new ATOM 0 HB2 PHE A 71 -11.989 -0.337 -2.234 1.00 0.00 H new ATOM 0 HB3 PHE A 71 -10.913 -0.071 -0.876 1.00 0.00 H new ATOM 0 HD1 PHE A 71 -11.237 -2.360 0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 71 -11.295 -2.195 -3.424 1.00 0.00 H new ATOM 0 HE1 PHE A 71 -10.524 -4.709 0.733 1.00 0.00 H new ATOM 0 HE2 PHE A 71 -10.585 -4.544 -3.527 1.00 0.00 H new ATOM 0 HZ PHE A 71 -10.195 -5.805 -1.448 1.00 0.00 H new ATOM 975 N HIS A 72 -12.652 1.885 -1.004 1.00 0.00 N ATOM 976 CA HIS A 72 -13.062 3.266 -1.240 1.00 0.00 C ATOM 977 C HIS A 72 -14.516 3.336 -1.697 1.00 0.00 C ATOM 978 O HIS A 72 -14.812 3.195 -2.883 1.00 0.00 O ATOM 979 CB HIS A 72 -12.157 3.915 -2.288 1.00 0.00 C ATOM 980 CG HIS A 72 -12.624 5.269 -2.725 1.00 0.00 C ATOM 981 ND1 HIS A 72 -13.085 5.532 -3.997 1.00 0.00 N ATOM 982 CD2 HIS A 72 -12.701 6.441 -2.049 1.00 0.00 C ATOM 983 CE1 HIS A 72 -13.424 6.806 -4.086 1.00 0.00 C ATOM 984 NE2 HIS A 72 -13.202 7.379 -2.918 1.00 0.00 N ATOM 0 H HIS A 72 -11.679 1.689 -1.238 1.00 0.00 H new ATOM 0 HA HIS A 72 -12.970 3.809 -0.300 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -11.149 4.001 -1.883 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -12.096 3.262 -3.159 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -12.421 6.606 -1.019 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -13.816 7.295 -4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 72 -13.375 8.360 -2.697 1.00 0.00 H new ATOM 993 N ALA A 73 -15.419 3.556 -0.747 1.00 0.00 N ATOM 994 CA ALA A 73 -16.842 3.646 -1.051 1.00 0.00 C ATOM 995 C ALA A 73 -17.308 5.098 -1.071 1.00 0.00 C ATOM 996 O ALA A 73 -16.716 5.898 -1.825 1.00 0.00 O ATOM 997 CB ALA A 73 -17.649 2.845 -0.041 1.00 0.00 C ATOM 998 OXT ALA A 73 -18.262 5.422 -0.333 1.00 0.00 O ATOM 0 H ALA A 73 -15.190 3.675 0.240 1.00 0.00 H new ATOM 0 HA ALA A 73 -17.004 3.226 -2.044 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -18.710 2.921 -0.280 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -17.343 1.800 -0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -17.474 3.239 0.960 1.00 0.00 H new TER 1004 ALA A 73