USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 470 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 67 ASN : amide:sc= -15! C(o=-18!,f=-31!) USER MOD Set 1.2: A 70 ASN :FLIP amide:sc= -2.88! F(o=-20,f=-18!) USER MOD Set 2.1: A 58 THR OG1 : rot -162:sc= -1.68! USER MOD Set 2.2: A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.107 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -45:sc= 1.04 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.31! C(o=-3.3!,f=-22!) USER MOD Single : A 18 THR OG1 : rot -20:sc= 0.896 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.267 K(o=-0.27,f=-3!) USER MOD Single : A 35 GLN : amide:sc= -0.212 K(o=-0.21,f=-2.7!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 83:sc= -1.04! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.524 K(o=-0.52,f=-2.9!) USER MOD Single : A 60 GLN : amide:sc= -0.0457 X(o=-0.046,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.178 -6.974 4.746 1.00 0.00 N ATOM 2 CA GLY A 1 -9.359 -6.129 4.412 1.00 0.00 C ATOM 3 C GLY A 1 -10.531 -7.024 4.004 1.00 0.00 C ATOM 4 O GLY A 1 -10.377 -8.214 3.808 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.062 -7.016 5.779 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.322 -7.935 4.375 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.324 -6.562 4.318 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.637 -5.518 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.111 -5.444 3.601 1.00 0.00 H new ATOM 8 N LYS A 2 -11.701 -6.462 3.877 1.00 0.00 N ATOM 9 CA LYS A 2 -12.884 -7.279 3.483 1.00 0.00 C ATOM 10 C LYS A 2 -13.416 -6.793 2.131 1.00 0.00 C ATOM 11 O LYS A 2 -12.901 -7.147 1.089 1.00 0.00 O ATOM 12 CB LYS A 2 -13.975 -7.144 4.548 1.00 0.00 C ATOM 13 CG LYS A 2 -13.706 -8.126 5.688 1.00 0.00 C ATOM 14 CD LYS A 2 -15.034 -8.549 6.321 1.00 0.00 C ATOM 15 CE LYS A 2 -15.380 -7.597 7.468 1.00 0.00 C ATOM 16 NZ LYS A 2 -16.358 -8.254 8.381 1.00 0.00 N ATOM 0 H LYS A 2 -11.890 -5.471 4.029 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.592 -8.326 3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.998 -6.124 4.932 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.953 -7.341 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.176 -9.001 5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.065 -7.663 6.438 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.826 -8.536 5.572 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.963 -9.571 6.692 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.477 -7.329 8.017 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.800 -6.672 7.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.594 -7.607 9.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.223 -8.489 7.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.941 -9.125 8.767 1.00 0.00 H new ATOM 30 N GLU A 3 -14.443 -5.986 2.137 1.00 0.00 N ATOM 31 CA GLU A 3 -15.001 -5.483 0.851 1.00 0.00 C ATOM 32 C GLU A 3 -14.713 -3.986 0.719 1.00 0.00 C ATOM 33 O GLU A 3 -15.419 -3.269 0.045 1.00 0.00 O ATOM 34 CB GLU A 3 -16.514 -5.716 0.822 1.00 0.00 C ATOM 35 CG GLU A 3 -16.821 -6.988 0.028 1.00 0.00 C ATOM 36 CD GLU A 3 -17.392 -6.612 -1.340 1.00 0.00 C ATOM 37 OE1 GLU A 3 -18.063 -5.597 -1.422 1.00 0.00 O ATOM 38 OE2 GLU A 3 -17.151 -7.347 -2.284 1.00 0.00 O ATOM 0 H GLU A 3 -14.918 -5.654 2.976 1.00 0.00 H new ATOM 0 HA GLU A 3 -14.536 -6.017 0.022 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.898 -5.808 1.838 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.015 -4.861 0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.914 -7.580 -0.095 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -17.534 -7.607 0.574 1.00 0.00 H new ATOM 45 N CYS A 4 -13.676 -3.513 1.353 1.00 0.00 N ATOM 46 CA CYS A 4 -13.333 -2.063 1.259 1.00 0.00 C ATOM 47 C CYS A 4 -11.837 -1.931 0.965 1.00 0.00 C ATOM 48 O CYS A 4 -11.016 -1.905 1.860 1.00 0.00 O ATOM 49 CB CYS A 4 -13.661 -1.369 2.586 1.00 0.00 C ATOM 50 SG CYS A 4 -15.460 -1.179 2.769 1.00 0.00 S ATOM 0 H CYS A 4 -13.048 -4.069 1.934 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.911 -1.595 0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.263 -1.951 3.417 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.179 -0.392 2.622 1.00 0.00 H new ATOM 55 N ASP A 5 -11.481 -1.857 -0.286 1.00 0.00 N ATOM 56 CA ASP A 5 -10.044 -1.736 -0.659 1.00 0.00 C ATOM 57 C ASP A 5 -9.530 -0.334 -0.318 1.00 0.00 C ATOM 58 O ASP A 5 -8.352 -0.134 -0.099 1.00 0.00 O ATOM 59 CB ASP A 5 -9.893 -1.986 -2.163 1.00 0.00 C ATOM 60 CG ASP A 5 -8.408 -2.062 -2.523 1.00 0.00 C ATOM 61 OD1 ASP A 5 -7.815 -3.103 -2.294 1.00 0.00 O ATOM 62 OD2 ASP A 5 -7.889 -1.077 -3.025 1.00 0.00 O ATOM 0 H ASP A 5 -12.129 -1.875 -1.073 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.463 -2.471 -0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.393 -2.914 -2.440 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.374 -1.185 -2.725 1.00 0.00 H new ATOM 67 N CYS A 6 -10.398 0.641 -0.274 1.00 0.00 N ATOM 68 CA CYS A 6 -9.940 2.024 0.050 1.00 0.00 C ATOM 69 C CYS A 6 -10.725 2.565 1.248 1.00 0.00 C ATOM 70 O CYS A 6 -11.775 2.061 1.596 1.00 0.00 O ATOM 71 CB CYS A 6 -10.159 2.935 -1.162 1.00 0.00 C ATOM 72 SG CYS A 6 -11.930 3.250 -1.381 1.00 0.00 S ATOM 0 H CYS A 6 -11.398 0.541 -0.447 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.879 2.000 0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.627 3.876 -1.022 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.750 2.468 -2.058 1.00 0.00 H new ATOM 77 N SER A 7 -10.223 3.592 1.879 1.00 0.00 N ATOM 78 CA SER A 7 -10.935 4.171 3.052 1.00 0.00 C ATOM 79 C SER A 7 -11.487 5.550 2.682 1.00 0.00 C ATOM 80 O SER A 7 -11.923 6.302 3.530 1.00 0.00 O ATOM 81 CB SER A 7 -9.962 4.307 4.223 1.00 0.00 C ATOM 82 OG SER A 7 -10.645 4.857 5.342 1.00 0.00 O ATOM 0 H SER A 7 -9.349 4.055 1.631 1.00 0.00 H new ATOM 0 HA SER A 7 -11.757 3.516 3.339 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.546 3.333 4.480 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.125 4.947 3.943 1.00 0.00 H new ATOM 0 HG SER A 7 -11.198 5.612 5.049 1.00 0.00 H new ATOM 88 N SER A 8 -11.471 5.884 1.421 1.00 0.00 N ATOM 89 CA SER A 8 -11.994 7.212 0.995 1.00 0.00 C ATOM 90 C SER A 8 -13.147 7.005 0.004 1.00 0.00 C ATOM 91 O SER A 8 -12.999 6.291 -0.968 1.00 0.00 O ATOM 92 CB SER A 8 -10.877 8.006 0.316 1.00 0.00 C ATOM 93 OG SER A 8 -9.636 7.341 0.521 1.00 0.00 O ATOM 0 H SER A 8 -11.118 5.294 0.667 1.00 0.00 H new ATOM 0 HA SER A 8 -12.352 7.762 1.866 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.080 8.101 -0.751 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.833 9.016 0.724 1.00 0.00 H new ATOM 0 HG SER A 8 -8.918 7.846 0.086 1.00 0.00 H new ATOM 99 N PRO A 9 -14.266 7.630 0.277 1.00 0.00 N ATOM 100 CA PRO A 9 -15.460 7.522 -0.580 1.00 0.00 C ATOM 101 C PRO A 9 -15.317 8.413 -1.818 1.00 0.00 C ATOM 102 O PRO A 9 -15.697 8.038 -2.910 1.00 0.00 O ATOM 103 CB PRO A 9 -16.594 8.022 0.320 1.00 0.00 C ATOM 104 CG PRO A 9 -15.932 8.904 1.405 1.00 0.00 C ATOM 105 CD PRO A 9 -14.448 8.499 1.458 1.00 0.00 C ATOM 0 HA PRO A 9 -15.628 6.511 -0.952 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -17.323 8.594 -0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.129 7.186 0.771 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.036 9.961 1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.410 8.751 2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.796 9.371 1.415 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.212 7.970 2.382 1.00 0.00 H new ATOM 113 N GLU A 10 -14.776 9.589 -1.658 1.00 0.00 N ATOM 114 CA GLU A 10 -14.617 10.499 -2.828 1.00 0.00 C ATOM 115 C GLU A 10 -13.521 9.963 -3.755 1.00 0.00 C ATOM 116 O GLU A 10 -13.279 10.499 -4.818 1.00 0.00 O ATOM 117 CB GLU A 10 -14.240 11.903 -2.340 1.00 0.00 C ATOM 118 CG GLU A 10 -12.768 11.928 -1.920 1.00 0.00 C ATOM 119 CD GLU A 10 -12.505 13.165 -1.059 1.00 0.00 C ATOM 120 OE1 GLU A 10 -12.764 13.099 0.132 1.00 0.00 O ATOM 121 OE2 GLU A 10 -12.048 14.156 -1.604 1.00 0.00 O ATOM 0 H GLU A 10 -14.438 9.959 -0.770 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.558 10.548 -3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -14.414 12.632 -3.131 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.872 12.188 -1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.522 11.024 -1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.127 11.942 -2.802 1.00 0.00 H new ATOM 128 N ASN A 11 -12.857 8.909 -3.364 1.00 0.00 N ATOM 129 CA ASN A 11 -11.781 8.345 -4.229 1.00 0.00 C ATOM 130 C ASN A 11 -12.417 7.633 -5.432 1.00 0.00 C ATOM 131 O ASN A 11 -13.213 6.732 -5.259 1.00 0.00 O ATOM 132 CB ASN A 11 -10.953 7.340 -3.425 1.00 0.00 C ATOM 133 CG ASN A 11 -9.834 6.782 -4.307 1.00 0.00 C ATOM 134 OD1 ASN A 11 -9.795 7.040 -5.493 1.00 0.00 O ATOM 135 ND2 ASN A 11 -8.915 6.024 -3.775 1.00 0.00 N ATOM 0 H ASN A 11 -13.012 8.415 -2.485 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.135 9.151 -4.579 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.530 7.823 -2.544 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -11.589 6.530 -3.070 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.165 5.649 -4.355 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.947 5.807 -2.779 1.00 0.00 H new ATOM 142 N PRO A 12 -12.049 8.057 -6.619 1.00 0.00 N ATOM 143 CA PRO A 12 -12.575 7.471 -7.865 1.00 0.00 C ATOM 144 C PRO A 12 -11.885 6.137 -8.164 1.00 0.00 C ATOM 145 O PRO A 12 -12.480 5.227 -8.707 1.00 0.00 O ATOM 146 CB PRO A 12 -12.222 8.514 -8.929 1.00 0.00 C ATOM 147 CG PRO A 12 -11.045 9.339 -8.357 1.00 0.00 C ATOM 148 CD PRO A 12 -11.081 9.153 -6.829 1.00 0.00 C ATOM 0 HA PRO A 12 -13.643 7.257 -7.819 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.940 8.033 -9.866 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -13.077 9.155 -9.144 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.095 8.995 -8.767 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.144 10.392 -8.622 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.097 8.896 -6.436 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.397 10.066 -6.324 1.00 0.00 H new ATOM 156 N CYS A 13 -10.635 6.016 -7.817 1.00 0.00 N ATOM 157 CA CYS A 13 -9.907 4.747 -8.084 1.00 0.00 C ATOM 158 C CYS A 13 -10.597 3.591 -7.361 1.00 0.00 C ATOM 159 O CYS A 13 -10.347 2.436 -7.641 1.00 0.00 O ATOM 160 CB CYS A 13 -8.467 4.880 -7.587 1.00 0.00 C ATOM 161 SG CYS A 13 -7.392 5.282 -8.986 1.00 0.00 S ATOM 0 H CYS A 13 -10.086 6.743 -7.359 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.908 4.546 -9.155 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.402 5.659 -6.827 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.143 3.950 -7.119 1.00 0.00 H new ATOM 166 N CYS A 14 -11.467 3.885 -6.434 1.00 0.00 N ATOM 167 CA CYS A 14 -12.163 2.787 -5.709 1.00 0.00 C ATOM 168 C CYS A 14 -13.658 3.099 -5.597 1.00 0.00 C ATOM 169 O CYS A 14 -14.054 4.211 -5.314 1.00 0.00 O ATOM 170 CB CYS A 14 -11.556 2.628 -4.310 1.00 0.00 C ATOM 171 SG CYS A 14 -12.071 4.002 -3.250 1.00 0.00 S ATOM 0 H CYS A 14 -11.724 4.830 -6.150 1.00 0.00 H new ATOM 0 HA CYS A 14 -12.038 1.857 -6.263 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -11.874 1.682 -3.872 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.469 2.598 -4.378 1.00 0.00 H new ATOM 176 N ASP A 15 -14.486 2.116 -5.821 1.00 0.00 N ATOM 177 CA ASP A 15 -15.956 2.332 -5.735 1.00 0.00 C ATOM 178 C ASP A 15 -16.353 2.635 -4.292 1.00 0.00 C ATOM 179 O ASP A 15 -16.036 1.889 -3.382 1.00 0.00 O ATOM 180 CB ASP A 15 -16.678 1.065 -6.188 1.00 0.00 C ATOM 181 CG ASP A 15 -18.074 1.429 -6.697 1.00 0.00 C ATOM 182 OD1 ASP A 15 -18.286 2.590 -7.006 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.907 0.542 -6.769 1.00 0.00 O ATOM 0 H ASP A 15 -14.204 1.166 -6.062 1.00 0.00 H new ATOM 0 HA ASP A 15 -16.232 3.171 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -16.109 0.571 -6.976 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.753 0.360 -5.360 1.00 0.00 H new ATOM 188 N ALA A 16 -17.059 3.712 -4.081 1.00 0.00 N ATOM 189 CA ALA A 16 -17.498 4.063 -2.702 1.00 0.00 C ATOM 190 C ALA A 16 -18.535 3.040 -2.236 1.00 0.00 C ATOM 191 O ALA A 16 -18.625 2.720 -1.067 1.00 0.00 O ATOM 192 CB ALA A 16 -18.124 5.459 -2.705 1.00 0.00 C ATOM 0 H ALA A 16 -17.351 4.366 -4.807 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.641 4.055 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.445 5.716 -1.696 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.389 6.187 -3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.985 5.470 -3.374 1.00 0.00 H new ATOM 198 N ALA A 17 -19.315 2.520 -3.145 1.00 0.00 N ATOM 199 CA ALA A 17 -20.340 1.511 -2.757 1.00 0.00 C ATOM 200 C ALA A 17 -19.634 0.275 -2.200 1.00 0.00 C ATOM 201 O ALA A 17 -19.849 -0.120 -1.071 1.00 0.00 O ATOM 202 CB ALA A 17 -21.168 1.123 -3.983 1.00 0.00 C ATOM 0 H ALA A 17 -19.286 2.750 -4.138 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.002 1.930 -1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.917 0.385 -3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.664 2.008 -4.382 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.514 0.699 -4.745 1.00 0.00 H new ATOM 208 N THR A 18 -18.785 -0.336 -2.981 1.00 0.00 N ATOM 209 CA THR A 18 -18.057 -1.538 -2.489 1.00 0.00 C ATOM 210 C THR A 18 -16.684 -1.114 -1.966 1.00 0.00 C ATOM 211 O THR A 18 -15.809 -1.929 -1.771 1.00 0.00 O ATOM 212 CB THR A 18 -17.886 -2.546 -3.630 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.091 -3.636 -3.181 1.00 0.00 O ATOM 214 CG2 THR A 18 -17.203 -1.869 -4.818 1.00 0.00 C ATOM 0 H THR A 18 -18.565 -0.055 -3.936 1.00 0.00 H new ATOM 0 HA THR A 18 -18.627 -2.005 -1.686 1.00 0.00 H new ATOM 0 HB THR A 18 -18.865 -2.912 -3.940 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.582 -3.365 -2.388 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.083 -2.589 -5.627 1.00 0.00 H new ATOM 0 HG22 THR A 18 -17.814 -1.035 -5.162 1.00 0.00 H new ATOM 0 HG23 THR A 18 -16.224 -1.500 -4.513 1.00 0.00 H new ATOM 222 N CYS A 19 -16.499 0.162 -1.739 1.00 0.00 N ATOM 223 CA CYS A 19 -15.188 0.677 -1.222 1.00 0.00 C ATOM 224 C CYS A 19 -14.030 -0.122 -1.810 1.00 0.00 C ATOM 225 O CYS A 19 -13.001 -0.271 -1.191 1.00 0.00 O ATOM 226 CB CYS A 19 -15.125 0.577 0.310 1.00 0.00 C ATOM 227 SG CYS A 19 -16.163 -0.781 0.913 1.00 0.00 S ATOM 0 H CYS A 19 -17.208 0.880 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.106 1.722 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.094 0.420 0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.455 1.517 0.754 1.00 0.00 H new ATOM 232 N LYS A 20 -14.178 -0.631 -2.998 1.00 0.00 N ATOM 233 CA LYS A 20 -13.063 -1.416 -3.604 1.00 0.00 C ATOM 234 C LYS A 20 -12.594 -0.717 -4.877 1.00 0.00 C ATOM 235 O LYS A 20 -12.957 0.407 -5.137 1.00 0.00 O ATOM 236 CB LYS A 20 -13.543 -2.829 -3.939 1.00 0.00 C ATOM 237 CG LYS A 20 -13.622 -3.667 -2.660 1.00 0.00 C ATOM 238 CD LYS A 20 -13.333 -5.132 -2.993 1.00 0.00 C ATOM 239 CE LYS A 20 -12.230 -5.658 -2.073 1.00 0.00 C ATOM 240 NZ LYS A 20 -11.846 -7.037 -2.494 1.00 0.00 N ATOM 0 H LYS A 20 -15.015 -0.541 -3.575 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.237 -1.482 -2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -14.521 -2.787 -4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.860 -3.296 -4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -12.903 -3.301 -1.927 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.611 -3.573 -2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.237 -5.728 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.027 -5.225 -4.035 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.363 -4.999 -2.114 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.576 -5.665 -1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.096 -7.395 -1.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.675 -7.662 -2.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.499 -7.017 -3.474 1.00 0.00 H new ATOM 254 N LEU A 21 -11.789 -1.366 -5.672 1.00 0.00 N ATOM 255 CA LEU A 21 -11.307 -0.715 -6.923 1.00 0.00 C ATOM 256 C LEU A 21 -12.409 -0.760 -7.983 1.00 0.00 C ATOM 257 O LEU A 21 -12.834 -1.816 -8.409 1.00 0.00 O ATOM 258 CB LEU A 21 -10.064 -1.445 -7.435 1.00 0.00 C ATOM 259 CG LEU A 21 -8.862 -1.059 -6.573 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.278 -2.310 -5.915 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.797 -0.399 -7.452 1.00 0.00 C ATOM 0 H LEU A 21 -11.446 -2.313 -5.511 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.052 0.324 -6.716 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.221 -2.523 -7.399 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.878 -1.184 -8.477 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.180 -0.360 -5.799 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.421 -2.032 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.036 -2.779 -5.288 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.959 -3.012 -6.686 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.939 -0.123 -6.839 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.480 -1.098 -8.226 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.212 0.495 -7.918 1.00 0.00 H new ATOM 273 N ARG A 22 -12.877 0.382 -8.407 1.00 0.00 N ATOM 274 CA ARG A 22 -13.958 0.415 -9.434 1.00 0.00 C ATOM 275 C ARG A 22 -13.373 0.132 -10.824 1.00 0.00 C ATOM 276 O ARG A 22 -13.865 -0.721 -11.535 1.00 0.00 O ATOM 277 CB ARG A 22 -14.621 1.795 -9.434 1.00 0.00 C ATOM 278 CG ARG A 22 -16.142 1.629 -9.435 1.00 0.00 C ATOM 279 CD ARG A 22 -16.678 1.817 -10.857 1.00 0.00 C ATOM 280 NE ARG A 22 -17.868 2.714 -10.824 1.00 0.00 N ATOM 281 CZ ARG A 22 -18.987 2.338 -11.384 1.00 0.00 C ATOM 282 NH1 ARG A 22 -18.979 1.839 -12.590 1.00 0.00 N ATOM 283 NH2 ARG A 22 -20.112 2.462 -10.737 1.00 0.00 N ATOM 0 H ARG A 22 -12.557 1.296 -8.086 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.698 -0.349 -9.195 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.307 2.361 -8.557 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.306 2.362 -10.310 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.410 0.641 -9.062 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.598 2.357 -8.764 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.905 2.244 -11.495 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.948 0.852 -11.286 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.809 3.622 -10.364 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.099 1.742 -13.096 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.853 1.546 -13.026 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.118 2.852 -9.795 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.986 2.169 -11.173 1.00 0.00 H new ATOM 297 N PRO A 23 -12.345 0.865 -11.174 1.00 0.00 N ATOM 298 CA PRO A 23 -11.678 0.721 -12.480 1.00 0.00 C ATOM 299 C PRO A 23 -10.752 -0.499 -12.485 1.00 0.00 C ATOM 300 O PRO A 23 -10.854 -1.373 -11.647 1.00 0.00 O ATOM 301 CB PRO A 23 -10.879 2.019 -12.618 1.00 0.00 C ATOM 302 CG PRO A 23 -10.677 2.567 -11.185 1.00 0.00 C ATOM 303 CD PRO A 23 -11.751 1.902 -10.303 1.00 0.00 C ATOM 0 HA PRO A 23 -12.377 0.566 -13.302 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.920 1.834 -13.101 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.414 2.740 -13.237 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.677 2.335 -10.819 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.779 3.652 -11.167 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.314 1.465 -9.405 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.500 2.623 -9.975 1.00 0.00 H new ATOM 311 N GLY A 24 -9.853 -0.567 -13.428 1.00 0.00 N ATOM 312 CA GLY A 24 -8.927 -1.732 -13.492 1.00 0.00 C ATOM 313 C GLY A 24 -7.631 -1.399 -12.749 1.00 0.00 C ATOM 314 O GLY A 24 -6.545 -1.613 -13.249 1.00 0.00 O ATOM 0 H GLY A 24 -9.720 0.134 -14.157 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.398 -2.609 -13.047 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.709 -1.980 -14.531 1.00 0.00 H new ATOM 318 N ALA A 25 -7.736 -0.881 -11.556 1.00 0.00 N ATOM 319 CA ALA A 25 -6.510 -0.541 -10.781 1.00 0.00 C ATOM 320 C ALA A 25 -6.252 -1.637 -9.744 1.00 0.00 C ATOM 321 O ALA A 25 -7.171 -2.189 -9.175 1.00 0.00 O ATOM 322 CB ALA A 25 -6.713 0.803 -10.071 1.00 0.00 C ATOM 0 H ALA A 25 -8.618 -0.679 -11.085 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.656 -0.467 -11.454 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.817 1.054 -9.503 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.903 1.580 -10.811 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.564 0.732 -9.393 1.00 0.00 H new ATOM 328 N GLN A 26 -5.011 -1.959 -9.489 1.00 0.00 N ATOM 329 CA GLN A 26 -4.714 -3.020 -8.486 1.00 0.00 C ATOM 330 C GLN A 26 -5.076 -2.497 -7.097 1.00 0.00 C ATOM 331 O GLN A 26 -5.697 -3.179 -6.306 1.00 0.00 O ATOM 332 CB GLN A 26 -3.222 -3.360 -8.532 1.00 0.00 C ATOM 333 CG GLN A 26 -3.038 -4.879 -8.508 1.00 0.00 C ATOM 334 CD GLN A 26 -1.920 -5.273 -9.476 1.00 0.00 C ATOM 335 OE1 GLN A 26 -1.171 -4.431 -9.931 1.00 0.00 O ATOM 336 NE2 GLN A 26 -1.774 -6.524 -9.812 1.00 0.00 N ATOM 0 H GLN A 26 -4.195 -1.535 -9.930 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.294 -3.916 -8.708 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.772 -2.944 -9.433 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.710 -2.909 -7.682 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.793 -5.210 -7.499 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.968 -5.373 -8.789 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.402 -7.231 -9.430 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.031 -6.796 -10.456 1.00 0.00 H new ATOM 345 N CYS A 27 -4.704 -1.283 -6.802 1.00 0.00 N ATOM 346 CA CYS A 27 -5.035 -0.701 -5.473 1.00 0.00 C ATOM 347 C CYS A 27 -5.516 0.739 -5.679 1.00 0.00 C ATOM 348 O CYS A 27 -5.141 1.401 -6.624 1.00 0.00 O ATOM 349 CB CYS A 27 -3.784 -0.735 -4.567 1.00 0.00 C ATOM 350 SG CYS A 27 -3.792 0.653 -3.392 1.00 0.00 S ATOM 0 H CYS A 27 -4.183 -0.667 -7.427 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.823 -1.279 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.751 -1.678 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.885 -0.691 -5.181 1.00 0.00 H new ATOM 355 N GLY A 28 -6.330 1.230 -4.788 1.00 0.00 N ATOM 356 CA GLY A 28 -6.815 2.629 -4.917 1.00 0.00 C ATOM 357 C GLY A 28 -5.926 3.518 -4.064 1.00 0.00 C ATOM 358 O GLY A 28 -5.593 4.627 -4.432 1.00 0.00 O ATOM 0 H GLY A 28 -6.680 0.722 -3.976 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.784 2.948 -5.959 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.852 2.704 -4.591 1.00 0.00 H new ATOM 362 N GLU A 29 -5.534 3.032 -2.926 1.00 0.00 N ATOM 363 CA GLU A 29 -4.661 3.836 -2.045 1.00 0.00 C ATOM 364 C GLU A 29 -3.736 2.904 -1.253 1.00 0.00 C ATOM 365 O GLU A 29 -4.094 1.789 -0.933 1.00 0.00 O ATOM 366 CB GLU A 29 -5.539 4.645 -1.099 1.00 0.00 C ATOM 367 CG GLU A 29 -6.269 3.699 -0.145 1.00 0.00 C ATOM 368 CD GLU A 29 -5.397 3.440 1.084 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.345 4.051 1.179 1.00 0.00 O ATOM 370 OE2 GLU A 29 -5.796 2.636 1.910 1.00 0.00 O ATOM 0 H GLU A 29 -5.782 2.109 -2.569 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.045 4.514 -2.636 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.929 5.350 -0.533 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.260 5.232 -1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.222 4.134 0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.494 2.759 -0.649 1.00 0.00 H new ATOM 377 N GLY A 30 -2.553 3.352 -0.934 1.00 0.00 N ATOM 378 CA GLY A 30 -1.607 2.487 -0.168 1.00 0.00 C ATOM 379 C GLY A 30 -0.186 3.042 -0.308 1.00 0.00 C ATOM 380 O GLY A 30 0.115 3.782 -1.222 1.00 0.00 O ATOM 0 H GLY A 30 -2.199 4.279 -1.170 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.895 2.455 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.648 1.464 -0.541 1.00 0.00 H new ATOM 384 N LEU A 31 0.687 2.695 0.599 1.00 0.00 N ATOM 385 CA LEU A 31 2.085 3.208 0.530 1.00 0.00 C ATOM 386 C LEU A 31 2.750 2.739 -0.762 1.00 0.00 C ATOM 387 O LEU A 31 3.632 3.387 -1.291 1.00 0.00 O ATOM 388 CB LEU A 31 2.873 2.668 1.723 1.00 0.00 C ATOM 389 CG LEU A 31 2.320 3.274 3.010 1.00 0.00 C ATOM 390 CD1 LEU A 31 1.985 2.154 3.997 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.367 4.203 3.625 1.00 0.00 C ATOM 0 H LEU A 31 0.491 2.077 1.386 1.00 0.00 H new ATOM 0 HA LEU A 31 2.071 4.298 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.801 1.581 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.930 2.914 1.617 1.00 0.00 H new ATOM 0 HG LEU A 31 1.417 3.843 2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.590 2.586 4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.239 1.492 3.557 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.887 1.585 4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.973 4.637 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.270 3.635 3.849 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.605 5.000 2.921 1.00 0.00 H new ATOM 403 N CYS A 32 2.344 1.611 -1.268 1.00 0.00 N ATOM 404 CA CYS A 32 2.962 1.091 -2.517 1.00 0.00 C ATOM 405 C CYS A 32 1.953 1.151 -3.661 1.00 0.00 C ATOM 406 O CYS A 32 2.042 0.404 -4.616 1.00 0.00 O ATOM 407 CB CYS A 32 3.383 -0.357 -2.296 1.00 0.00 C ATOM 408 SG CYS A 32 4.285 -0.950 -3.745 1.00 0.00 S ATOM 0 H CYS A 32 1.610 1.025 -0.870 1.00 0.00 H new ATOM 0 HA CYS A 32 3.830 1.699 -2.772 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.010 -0.433 -1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.505 -0.979 -2.121 1.00 0.00 H new ATOM 413 N CYS A 33 0.995 2.028 -3.580 1.00 0.00 N ATOM 414 CA CYS A 33 -0.011 2.120 -4.674 1.00 0.00 C ATOM 415 C CYS A 33 0.371 3.254 -5.626 1.00 0.00 C ATOM 416 O CYS A 33 0.084 4.408 -5.382 1.00 0.00 O ATOM 417 CB CYS A 33 -1.393 2.383 -4.078 1.00 0.00 C ATOM 418 SG CYS A 33 -1.842 1.002 -3.000 1.00 0.00 S ATOM 0 H CYS A 33 0.864 2.682 -2.809 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.034 1.181 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.388 3.315 -3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.131 2.495 -4.873 1.00 0.00 H new ATOM 423 N GLU A 34 1.010 2.927 -6.714 1.00 0.00 N ATOM 424 CA GLU A 34 1.409 3.973 -7.693 1.00 0.00 C ATOM 425 C GLU A 34 0.358 4.035 -8.799 1.00 0.00 C ATOM 426 O GLU A 34 0.124 3.068 -9.497 1.00 0.00 O ATOM 427 CB GLU A 34 2.767 3.616 -8.298 1.00 0.00 C ATOM 428 CG GLU A 34 3.852 4.492 -7.675 1.00 0.00 C ATOM 429 CD GLU A 34 5.171 4.272 -8.416 1.00 0.00 C ATOM 430 OE1 GLU A 34 5.248 4.651 -9.573 1.00 0.00 O ATOM 431 OE2 GLU A 34 6.082 3.725 -7.814 1.00 0.00 O ATOM 0 H GLU A 34 1.274 1.975 -6.968 1.00 0.00 H new ATOM 0 HA GLU A 34 1.483 4.940 -7.195 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.990 2.564 -8.122 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.744 3.761 -9.378 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.563 5.542 -7.729 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.970 4.248 -6.619 1.00 0.00 H new ATOM 438 N GLN A 35 -0.284 5.155 -8.959 1.00 0.00 N ATOM 439 CA GLN A 35 -1.327 5.260 -10.015 1.00 0.00 C ATOM 440 C GLN A 35 -2.429 4.243 -9.723 1.00 0.00 C ATOM 441 O GLN A 35 -3.039 3.696 -10.621 1.00 0.00 O ATOM 442 CB GLN A 35 -0.708 4.965 -11.382 1.00 0.00 C ATOM 443 CG GLN A 35 0.302 6.058 -11.735 1.00 0.00 C ATOM 444 CD GLN A 35 0.366 6.220 -13.254 1.00 0.00 C ATOM 445 OE1 GLN A 35 -0.578 5.905 -13.951 1.00 0.00 O ATOM 446 NE2 GLN A 35 1.447 6.703 -13.800 1.00 0.00 N ATOM 0 H GLN A 35 -0.134 6.000 -8.407 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.744 6.267 -10.023 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.216 3.992 -11.367 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.487 4.917 -12.143 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.012 7.000 -11.270 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.286 5.799 -11.344 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.240 6.967 -13.215 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.500 6.816 -14.812 1.00 0.00 H new ATOM 455 N CYS A 36 -2.682 3.982 -8.468 1.00 0.00 N ATOM 456 CA CYS A 36 -3.737 2.998 -8.098 1.00 0.00 C ATOM 457 C CYS A 36 -3.310 1.599 -8.545 1.00 0.00 C ATOM 458 O CYS A 36 -4.124 0.776 -8.913 1.00 0.00 O ATOM 459 CB CYS A 36 -5.057 3.377 -8.770 1.00 0.00 C ATOM 460 SG CYS A 36 -5.523 5.051 -8.265 1.00 0.00 S ATOM 0 H CYS A 36 -2.199 4.412 -7.679 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.874 3.005 -7.017 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.955 3.327 -9.854 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.838 2.669 -8.490 1.00 0.00 H new ATOM 465 N LYS A 37 -2.036 1.326 -8.509 1.00 0.00 N ATOM 466 CA LYS A 37 -1.544 -0.019 -8.920 1.00 0.00 C ATOM 467 C LYS A 37 -0.456 -0.469 -7.944 1.00 0.00 C ATOM 468 O LYS A 37 0.023 0.304 -7.139 1.00 0.00 O ATOM 469 CB LYS A 37 -0.966 0.056 -10.336 1.00 0.00 C ATOM 470 CG LYS A 37 -1.872 -0.714 -11.299 1.00 0.00 C ATOM 471 CD LYS A 37 -1.591 -0.264 -12.733 1.00 0.00 C ATOM 472 CE LYS A 37 -0.211 -0.761 -13.164 1.00 0.00 C ATOM 473 NZ LYS A 37 0.429 0.252 -14.050 1.00 0.00 N ATOM 0 H LYS A 37 -1.311 1.979 -8.211 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.368 -0.733 -8.908 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.883 1.096 -10.652 1.00 0.00 H new ATOM 0 HB3 LYS A 37 0.040 -0.364 -10.352 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -1.697 -1.785 -11.202 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.918 -0.538 -11.050 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -2.356 -0.655 -13.404 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.634 0.823 -12.799 1.00 0.00 H new ATOM 0 HE2 LYS A 37 0.413 -0.939 -12.288 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.303 -1.712 -13.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.368 -0.087 -14.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.164 0.401 -14.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.530 1.150 -13.535 1.00 0.00 H new ATOM 487 N PHE A 38 -0.063 -1.712 -8.003 1.00 0.00 N ATOM 488 CA PHE A 38 0.991 -2.198 -7.068 1.00 0.00 C ATOM 489 C PHE A 38 2.363 -1.759 -7.565 1.00 0.00 C ATOM 490 O PHE A 38 2.870 -2.276 -8.543 1.00 0.00 O ATOM 491 CB PHE A 38 0.966 -3.725 -7.002 1.00 0.00 C ATOM 492 CG PHE A 38 -0.148 -4.188 -6.094 1.00 0.00 C ATOM 493 CD1 PHE A 38 -1.270 -3.377 -5.886 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.056 -5.432 -5.459 1.00 0.00 C ATOM 495 CE1 PHE A 38 -2.299 -3.812 -5.042 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.084 -5.865 -4.616 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.206 -5.056 -4.408 1.00 0.00 C ATOM 0 H PHE A 38 -0.424 -2.409 -8.655 1.00 0.00 H new ATOM 0 HA PHE A 38 0.799 -1.780 -6.080 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.826 -4.137 -8.001 1.00 0.00 H new ATOM 0 HB3 PHE A 38 1.923 -4.096 -6.635 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.342 -2.417 -6.376 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.809 -6.058 -5.620 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.165 -3.187 -4.880 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.012 -6.824 -4.125 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.001 -5.392 -3.758 1.00 0.00 H new ATOM 507 N SER A 39 2.989 -0.833 -6.896 1.00 0.00 N ATOM 508 CA SER A 39 4.341 -0.410 -7.342 1.00 0.00 C ATOM 509 C SER A 39 5.248 -1.636 -7.295 1.00 0.00 C ATOM 510 O SER A 39 4.794 -2.738 -7.055 1.00 0.00 O ATOM 511 CB SER A 39 4.885 0.671 -6.407 1.00 0.00 C ATOM 512 OG SER A 39 3.799 1.361 -5.804 1.00 0.00 O ATOM 0 H SER A 39 2.627 -0.357 -6.070 1.00 0.00 H new ATOM 0 HA SER A 39 4.298 -0.001 -8.352 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.516 0.221 -5.640 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.510 1.369 -6.964 1.00 0.00 H new ATOM 0 HG SER A 39 3.481 0.855 -5.027 1.00 0.00 H new ATOM 518 N ARG A 40 6.517 -1.475 -7.520 1.00 0.00 N ATOM 519 CA ARG A 40 7.416 -2.660 -7.482 1.00 0.00 C ATOM 520 C ARG A 40 7.917 -2.877 -6.053 1.00 0.00 C ATOM 521 O ARG A 40 7.932 -1.971 -5.245 1.00 0.00 O ATOM 522 CB ARG A 40 8.609 -2.433 -8.412 1.00 0.00 C ATOM 523 CG ARG A 40 8.137 -1.747 -9.696 1.00 0.00 C ATOM 524 CD ARG A 40 7.232 -2.697 -10.481 1.00 0.00 C ATOM 525 NE ARG A 40 6.407 -1.915 -11.444 1.00 0.00 N ATOM 526 CZ ARG A 40 6.564 -2.087 -12.729 1.00 0.00 C ATOM 527 NH1 ARG A 40 6.613 -3.294 -13.222 1.00 0.00 N ATOM 528 NH2 ARG A 40 6.673 -1.054 -13.518 1.00 0.00 N ATOM 0 H ARG A 40 6.970 -0.585 -7.727 1.00 0.00 H new ATOM 0 HA ARG A 40 6.864 -3.540 -7.812 1.00 0.00 H new ATOM 0 HB2 ARG A 40 9.359 -1.818 -7.914 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.084 -3.385 -8.650 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.598 -0.831 -9.454 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.995 -1.460 -10.304 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.834 -3.432 -11.015 1.00 0.00 H new ATOM 0 HD3 ARG A 40 6.587 -3.249 -9.798 1.00 0.00 H new ATOM 0 HE ARG A 40 5.719 -1.245 -11.100 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.529 -4.101 -12.604 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.736 -3.430 -14.225 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.636 -0.111 -13.131 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.796 -1.189 -14.522 1.00 0.00 H new ATOM 542 N ALA A 41 8.331 -4.074 -5.737 1.00 0.00 N ATOM 543 CA ALA A 41 8.837 -4.352 -4.364 1.00 0.00 C ATOM 544 C ALA A 41 10.172 -3.643 -4.174 1.00 0.00 C ATOM 545 O ALA A 41 10.758 -3.142 -5.114 1.00 0.00 O ATOM 546 CB ALA A 41 9.033 -5.858 -4.186 1.00 0.00 C ATOM 0 H ALA A 41 8.340 -4.872 -6.372 1.00 0.00 H new ATOM 0 HA ALA A 41 8.118 -3.992 -3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 41 9.403 -6.060 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.081 -6.369 -4.332 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.755 -6.220 -4.918 1.00 0.00 H new ATOM 552 N GLY A 42 10.651 -3.575 -2.966 1.00 0.00 N ATOM 553 CA GLY A 42 11.935 -2.875 -2.729 1.00 0.00 C ATOM 554 C GLY A 42 11.697 -1.382 -2.938 1.00 0.00 C ATOM 555 O GLY A 42 12.603 -0.631 -3.241 1.00 0.00 O ATOM 0 H GLY A 42 10.209 -3.973 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.294 -3.067 -1.718 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.701 -3.239 -3.414 1.00 0.00 H new ATOM 559 N LYS A 43 10.473 -0.948 -2.785 1.00 0.00 N ATOM 560 CA LYS A 43 10.179 0.508 -2.987 1.00 0.00 C ATOM 561 C LYS A 43 10.067 1.206 -1.629 1.00 0.00 C ATOM 562 O LYS A 43 9.308 0.807 -0.769 1.00 0.00 O ATOM 563 CB LYS A 43 8.876 0.672 -3.788 1.00 0.00 C ATOM 564 CG LYS A 43 8.286 2.073 -3.584 1.00 0.00 C ATOM 565 CD LYS A 43 8.047 2.728 -4.946 1.00 0.00 C ATOM 566 CE LYS A 43 9.167 3.729 -5.233 1.00 0.00 C ATOM 567 NZ LYS A 43 10.004 3.223 -6.357 1.00 0.00 N ATOM 0 H LYS A 43 9.672 -1.527 -2.532 1.00 0.00 H new ATOM 0 HA LYS A 43 10.992 0.967 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.071 0.505 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.153 -0.081 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.349 2.008 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.966 2.683 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 43 8.015 1.968 -5.727 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.082 3.234 -4.954 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.745 4.701 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 43 9.780 3.871 -4.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 10.767 3.902 -6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.417 2.305 -6.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.414 3.109 -7.206 1.00 0.00 H new ATOM 581 N ILE A 44 10.828 2.251 -1.440 1.00 0.00 N ATOM 582 CA ILE A 44 10.799 2.995 -0.149 1.00 0.00 C ATOM 583 C ILE A 44 9.356 3.322 0.240 1.00 0.00 C ATOM 584 O ILE A 44 8.657 4.038 -0.447 1.00 0.00 O ATOM 585 CB ILE A 44 11.626 4.286 -0.297 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.053 4.012 0.171 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.035 5.420 0.554 1.00 0.00 C ATOM 588 CD1 ILE A 44 13.054 3.840 1.689 1.00 0.00 C ATOM 0 H ILE A 44 11.476 2.624 -2.134 1.00 0.00 H new ATOM 0 HA ILE A 44 11.230 2.379 0.640 1.00 0.00 H new ATOM 0 HB ILE A 44 11.612 4.592 -1.343 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.441 3.114 -0.310 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.708 4.835 -0.115 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.638 6.320 0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.013 5.621 0.233 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.034 5.125 1.603 1.00 0.00 H new ATOM 0 HD11 ILE A 44 14.070 3.644 2.032 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.682 4.751 2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.411 3.003 1.961 1.00 0.00 H new ATOM 600 N CYS A 45 8.923 2.811 1.356 1.00 0.00 N ATOM 601 CA CYS A 45 7.543 3.094 1.827 1.00 0.00 C ATOM 602 C CYS A 45 7.617 3.769 3.196 1.00 0.00 C ATOM 603 O CYS A 45 6.672 4.384 3.649 1.00 0.00 O ATOM 604 CB CYS A 45 6.750 1.792 1.934 1.00 0.00 C ATOM 605 SG CYS A 45 7.841 0.447 2.452 1.00 0.00 S ATOM 0 H CYS A 45 9.471 2.205 1.966 1.00 0.00 H new ATOM 0 HA CYS A 45 7.041 3.751 1.117 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.937 1.909 2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.295 1.553 0.973 1.00 0.00 H new ATOM 610 N ARG A 46 8.739 3.665 3.858 1.00 0.00 N ATOM 611 CA ARG A 46 8.880 4.306 5.192 1.00 0.00 C ATOM 612 C ARG A 46 10.364 4.464 5.529 1.00 0.00 C ATOM 613 O ARG A 46 11.220 3.872 4.902 1.00 0.00 O ATOM 614 CB ARG A 46 8.203 3.440 6.255 1.00 0.00 C ATOM 615 CG ARG A 46 6.820 4.009 6.574 1.00 0.00 C ATOM 616 CD ARG A 46 6.257 3.314 7.815 1.00 0.00 C ATOM 617 NE ARG A 46 4.887 3.829 8.096 1.00 0.00 N ATOM 618 CZ ARG A 46 4.053 3.115 8.803 1.00 0.00 C ATOM 619 NH1 ARG A 46 3.642 1.960 8.356 1.00 0.00 N ATOM 620 NH2 ARG A 46 3.632 3.557 9.957 1.00 0.00 N ATOM 0 H ARG A 46 9.563 3.162 3.529 1.00 0.00 H new ATOM 0 HA ARG A 46 8.406 5.287 5.172 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.112 2.414 5.899 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.813 3.411 7.158 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.888 5.083 6.745 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.150 3.862 5.727 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.226 2.236 7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.907 3.493 8.671 1.00 0.00 H new ATOM 0 HE ARG A 46 4.601 4.739 7.736 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.972 1.615 7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.991 1.402 8.908 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.955 4.460 10.306 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.981 3.000 10.510 1.00 0.00 H new ATOM 634 N ILE A 47 10.675 5.259 6.515 1.00 0.00 N ATOM 635 CA ILE A 47 12.103 5.456 6.892 1.00 0.00 C ATOM 636 C ILE A 47 12.355 4.846 8.274 1.00 0.00 C ATOM 637 O ILE A 47 11.458 4.736 9.086 1.00 0.00 O ATOM 638 CB ILE A 47 12.420 6.961 6.914 1.00 0.00 C ATOM 639 CG1 ILE A 47 13.916 7.169 6.675 1.00 0.00 C ATOM 640 CG2 ILE A 47 12.034 7.568 8.269 1.00 0.00 C ATOM 641 CD1 ILE A 47 14.144 8.542 6.037 1.00 0.00 C ATOM 0 H ILE A 47 10.002 5.781 7.076 1.00 0.00 H new ATOM 0 HA ILE A 47 12.748 4.964 6.164 1.00 0.00 H new ATOM 0 HB ILE A 47 11.846 7.453 6.129 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.459 7.099 7.618 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.304 6.385 6.025 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.264 8.633 8.269 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.967 7.427 8.440 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.596 7.075 9.062 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.210 8.691 5.866 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.613 8.594 5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.771 9.319 6.704 1.00 0.00 H new ATOM 653 N ALA A 48 13.570 4.461 8.552 1.00 0.00 N ATOM 654 CA ALA A 48 13.871 3.876 9.887 1.00 0.00 C ATOM 655 C ALA A 48 14.297 4.997 10.833 1.00 0.00 C ATOM 656 O ALA A 48 14.375 6.146 10.446 1.00 0.00 O ATOM 657 CB ALA A 48 15.003 2.856 9.763 1.00 0.00 C ATOM 0 H ALA A 48 14.364 4.526 7.915 1.00 0.00 H new ATOM 0 HA ALA A 48 12.984 3.377 10.277 1.00 0.00 H new ATOM 0 HB1 ALA A 48 15.219 2.431 10.743 1.00 0.00 H new ATOM 0 HB2 ALA A 48 14.703 2.061 9.081 1.00 0.00 H new ATOM 0 HB3 ALA A 48 15.895 3.348 9.376 1.00 0.00 H new ATOM 663 N ARG A 49 14.573 4.682 12.067 1.00 0.00 N ATOM 664 CA ARG A 49 14.992 5.747 13.018 1.00 0.00 C ATOM 665 C ARG A 49 16.117 5.245 13.928 1.00 0.00 C ATOM 666 O ARG A 49 16.351 5.797 14.985 1.00 0.00 O ATOM 667 CB ARG A 49 13.798 6.170 13.878 1.00 0.00 C ATOM 668 CG ARG A 49 12.539 6.255 13.011 1.00 0.00 C ATOM 669 CD ARG A 49 11.612 7.339 13.564 1.00 0.00 C ATOM 670 NE ARG A 49 10.228 7.115 13.058 1.00 0.00 N ATOM 671 CZ ARG A 49 9.826 7.718 11.972 1.00 0.00 C ATOM 672 NH1 ARG A 49 10.119 8.974 11.777 1.00 0.00 N ATOM 673 NH2 ARG A 49 9.128 7.064 11.084 1.00 0.00 N ATOM 0 H ARG A 49 14.527 3.740 12.456 1.00 0.00 H new ATOM 0 HA ARG A 49 15.355 6.599 12.444 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.647 5.453 14.685 1.00 0.00 H new ATOM 0 HB3 ARG A 49 13.997 7.136 14.343 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.809 6.484 11.980 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.026 5.293 13.000 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.620 7.318 14.654 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.966 8.324 13.261 1.00 0.00 H new ATOM 0 HE ARG A 49 9.596 6.491 13.560 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.662 9.485 12.473 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.805 9.445 10.929 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.897 6.083 11.239 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.813 7.534 10.235 1.00 0.00 H new ATOM 687 N GLY A 50 16.837 4.222 13.536 1.00 0.00 N ATOM 688 CA GLY A 50 17.947 3.751 14.415 1.00 0.00 C ATOM 689 C GLY A 50 18.131 2.231 14.361 1.00 0.00 C ATOM 690 O GLY A 50 19.032 1.726 13.723 1.00 0.00 O ATOM 0 H GLY A 50 16.708 3.705 12.666 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.875 4.237 14.115 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.746 4.054 15.443 1.00 0.00 H new ATOM 694 N ASP A 51 17.320 1.506 15.072 1.00 0.00 N ATOM 695 CA ASP A 51 17.480 0.019 15.120 1.00 0.00 C ATOM 696 C ASP A 51 16.970 -0.655 13.848 1.00 0.00 C ATOM 697 O ASP A 51 17.317 -1.785 13.563 1.00 0.00 O ATOM 698 CB ASP A 51 16.701 -0.534 16.312 1.00 0.00 C ATOM 699 CG ASP A 51 17.652 -0.749 17.490 1.00 0.00 C ATOM 700 OD1 ASP A 51 18.586 -1.519 17.338 1.00 0.00 O ATOM 701 OD2 ASP A 51 17.430 -0.140 18.525 1.00 0.00 O ATOM 0 H ASP A 51 16.548 1.875 15.627 1.00 0.00 H new ATOM 0 HA ASP A 51 18.545 -0.194 15.215 1.00 0.00 H new ATOM 0 HB2 ASP A 51 15.907 0.158 16.594 1.00 0.00 H new ATOM 0 HB3 ASP A 51 16.222 -1.475 16.042 1.00 0.00 H new ATOM 706 N TRP A 52 16.149 -0.002 13.088 1.00 0.00 N ATOM 707 CA TRP A 52 15.632 -0.657 11.857 1.00 0.00 C ATOM 708 C TRP A 52 16.050 0.145 10.626 1.00 0.00 C ATOM 709 O TRP A 52 16.675 1.180 10.727 1.00 0.00 O ATOM 710 CB TRP A 52 14.106 -0.753 11.931 1.00 0.00 C ATOM 711 CG TRP A 52 13.535 0.566 12.341 1.00 0.00 C ATOM 712 CD1 TRP A 52 12.884 1.408 11.517 1.00 0.00 C ATOM 713 CD2 TRP A 52 13.547 1.203 13.651 1.00 0.00 C ATOM 714 NE1 TRP A 52 12.495 2.526 12.231 1.00 0.00 N ATOM 715 CE2 TRP A 52 12.883 2.448 13.553 1.00 0.00 C ATOM 716 CE3 TRP A 52 14.066 0.826 14.900 1.00 0.00 C ATOM 717 CZ2 TRP A 52 12.741 3.289 14.656 1.00 0.00 C ATOM 718 CZ3 TRP A 52 13.926 1.670 16.012 1.00 0.00 C ATOM 719 CH2 TRP A 52 13.266 2.900 15.891 1.00 0.00 C ATOM 0 H TRP A 52 15.814 0.946 13.259 1.00 0.00 H new ATOM 0 HA TRP A 52 16.050 -1.661 11.779 1.00 0.00 H new ATOM 0 HB2 TRP A 52 13.704 -1.048 10.962 1.00 0.00 H new ATOM 0 HB3 TRP A 52 13.815 -1.523 12.645 1.00 0.00 H new ATOM 0 HD1 TRP A 52 12.696 1.238 10.467 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.984 3.312 11.830 1.00 0.00 H new ATOM 0 HE3 TRP A 52 14.576 -0.120 15.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 12.229 4.235 14.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 14.330 1.370 16.968 1.00 0.00 H new ATOM 0 HH2 TRP A 52 13.163 3.546 16.750 1.00 0.00 H new ATOM 730 N ASN A 53 15.714 -0.335 9.460 1.00 0.00 N ATOM 731 CA ASN A 53 16.092 0.389 8.217 1.00 0.00 C ATOM 732 C ASN A 53 14.828 0.899 7.527 1.00 0.00 C ATOM 733 O ASN A 53 13.745 0.848 8.078 1.00 0.00 O ATOM 734 CB ASN A 53 16.837 -0.564 7.277 1.00 0.00 C ATOM 735 CG ASN A 53 16.126 -1.917 7.253 1.00 0.00 C ATOM 736 OD1 ASN A 53 14.924 -1.983 7.091 1.00 0.00 O ATOM 737 ND2 ASN A 53 16.823 -3.009 7.410 1.00 0.00 N ATOM 0 H ASN A 53 15.193 -1.200 9.316 1.00 0.00 H new ATOM 0 HA ASN A 53 16.738 1.231 8.466 1.00 0.00 H new ATOM 0 HB2 ASN A 53 16.876 -0.144 6.272 1.00 0.00 H new ATOM 0 HB3 ASN A 53 17.867 -0.689 7.610 1.00 0.00 H new ATOM 0 HD21 ASN A 53 16.358 -3.917 7.397 1.00 0.00 H new ATOM 0 HD22 ASN A 53 17.832 -2.955 7.546 1.00 0.00 H new ATOM 744 N ASP A 54 14.953 1.391 6.327 1.00 0.00 N ATOM 745 CA ASP A 54 13.756 1.904 5.606 1.00 0.00 C ATOM 746 C ASP A 54 12.952 0.729 5.049 1.00 0.00 C ATOM 747 O ASP A 54 13.500 -0.213 4.511 1.00 0.00 O ATOM 748 CB ASP A 54 14.205 2.807 4.458 1.00 0.00 C ATOM 749 CG ASP A 54 14.892 4.049 5.025 1.00 0.00 C ATOM 750 OD1 ASP A 54 15.506 3.936 6.073 1.00 0.00 O ATOM 751 OD2 ASP A 54 14.792 5.094 4.402 1.00 0.00 O ATOM 0 H ASP A 54 15.832 1.460 5.814 1.00 0.00 H new ATOM 0 HA ASP A 54 13.132 2.474 6.295 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.889 2.267 3.803 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.346 3.098 3.853 1.00 0.00 H new ATOM 756 N ASP A 55 11.654 0.777 5.173 1.00 0.00 N ATOM 757 CA ASP A 55 10.810 -0.335 4.652 1.00 0.00 C ATOM 758 C ASP A 55 10.717 -0.233 3.126 1.00 0.00 C ATOM 759 O ASP A 55 10.854 0.832 2.558 1.00 0.00 O ATOM 760 CB ASP A 55 9.413 -0.235 5.265 1.00 0.00 C ATOM 761 CG ASP A 55 9.533 0.156 6.741 1.00 0.00 C ATOM 762 OD1 ASP A 55 10.112 1.195 7.011 1.00 0.00 O ATOM 763 OD2 ASP A 55 9.048 -0.591 7.573 1.00 0.00 O ATOM 0 H ASP A 55 11.141 1.540 5.614 1.00 0.00 H new ATOM 0 HA ASP A 55 11.255 -1.293 4.920 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.820 0.506 4.728 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.893 -1.188 5.171 1.00 0.00 H new ATOM 768 N ARG A 56 10.499 -1.334 2.455 1.00 0.00 N ATOM 769 CA ARG A 56 10.415 -1.295 0.966 1.00 0.00 C ATOM 770 C ARG A 56 9.156 -2.026 0.491 1.00 0.00 C ATOM 771 O ARG A 56 8.758 -3.025 1.055 1.00 0.00 O ATOM 772 CB ARG A 56 11.649 -1.975 0.372 1.00 0.00 C ATOM 773 CG ARG A 56 12.882 -1.635 1.212 1.00 0.00 C ATOM 774 CD ARG A 56 13.966 -1.048 0.306 1.00 0.00 C ATOM 775 NE ARG A 56 14.839 -0.137 1.099 1.00 0.00 N ATOM 776 CZ ARG A 56 15.724 0.608 0.495 1.00 0.00 C ATOM 777 NH1 ARG A 56 16.282 0.193 -0.610 1.00 0.00 N ATOM 778 NH2 ARG A 56 16.053 1.766 0.998 1.00 0.00 N ATOM 0 H ARG A 56 10.376 -2.256 2.873 1.00 0.00 H new ATOM 0 HA ARG A 56 10.370 -0.256 0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 56 11.503 -3.055 0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.797 -1.647 -0.657 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.619 -0.921 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 56 13.254 -2.530 1.711 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.561 -1.849 -0.132 1.00 0.00 H new ATOM 0 HD3 ARG A 56 13.509 -0.503 -0.520 1.00 0.00 H new ATOM 0 HE ARG A 56 14.745 -0.096 2.114 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.026 -0.714 -1.001 1.00 0.00 H new ATOM 0 HH12 ARG A 56 16.974 0.775 -1.082 1.00 0.00 H new ATOM 0 HH21 ARG A 56 15.619 2.088 1.863 1.00 0.00 H new ATOM 0 HH22 ARG A 56 16.745 2.349 0.527 1.00 0.00 H new ATOM 792 N CYS A 57 8.533 -1.543 -0.554 1.00 0.00 N ATOM 793 CA CYS A 57 7.309 -2.221 -1.069 1.00 0.00 C ATOM 794 C CYS A 57 7.607 -3.698 -1.255 1.00 0.00 C ATOM 795 O CYS A 57 8.707 -4.062 -1.625 1.00 0.00 O ATOM 796 CB CYS A 57 6.913 -1.638 -2.424 1.00 0.00 C ATOM 797 SG CYS A 57 5.413 -2.455 -3.019 1.00 0.00 S ATOM 0 H CYS A 57 8.819 -0.711 -1.070 1.00 0.00 H new ATOM 0 HA CYS A 57 6.497 -2.075 -0.357 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.744 -0.565 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.723 -1.774 -3.141 1.00 0.00 H new ATOM 802 N THR A 58 6.633 -4.539 -1.007 1.00 0.00 N ATOM 803 CA THR A 58 6.831 -6.008 -1.163 1.00 0.00 C ATOM 804 C THR A 58 6.694 -6.409 -2.632 1.00 0.00 C ATOM 805 O THR A 58 7.289 -7.367 -3.083 1.00 0.00 O ATOM 806 CB THR A 58 5.774 -6.745 -0.339 1.00 0.00 C ATOM 807 OG1 THR A 58 5.041 -5.806 0.435 1.00 0.00 O ATOM 808 CG2 THR A 58 6.456 -7.751 0.588 1.00 0.00 C ATOM 0 H THR A 58 5.700 -4.264 -0.700 1.00 0.00 H new ATOM 0 HA THR A 58 7.830 -6.272 -0.816 1.00 0.00 H new ATOM 0 HB THR A 58 5.096 -7.274 -1.008 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.574 -6.273 1.159 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.701 -8.275 1.174 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.018 -8.471 -0.007 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.136 -7.225 1.259 1.00 0.00 H new ATOM 816 N GLY A 59 5.903 -5.693 -3.379 1.00 0.00 N ATOM 817 CA GLY A 59 5.716 -6.039 -4.815 1.00 0.00 C ATOM 818 C GLY A 59 4.271 -6.489 -5.023 1.00 0.00 C ATOM 819 O GLY A 59 3.602 -6.068 -5.946 1.00 0.00 O ATOM 0 H GLY A 59 5.376 -4.881 -3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.938 -5.177 -5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.405 -6.832 -5.106 1.00 0.00 H new ATOM 823 N GLN A 60 3.781 -7.333 -4.157 1.00 0.00 N ATOM 824 CA GLN A 60 2.378 -7.804 -4.282 1.00 0.00 C ATOM 825 C GLN A 60 1.558 -7.213 -3.136 1.00 0.00 C ATOM 826 O GLN A 60 0.445 -7.624 -2.880 1.00 0.00 O ATOM 827 CB GLN A 60 2.333 -9.332 -4.202 1.00 0.00 C ATOM 828 CG GLN A 60 3.569 -9.921 -4.885 1.00 0.00 C ATOM 829 CD GLN A 60 3.444 -11.445 -4.934 1.00 0.00 C ATOM 830 OE1 GLN A 60 4.297 -12.153 -4.437 1.00 0.00 O ATOM 831 NE2 GLN A 60 2.407 -11.984 -5.516 1.00 0.00 N ATOM 0 H GLN A 60 4.297 -7.717 -3.365 1.00 0.00 H new ATOM 0 HA GLN A 60 1.968 -7.486 -5.241 1.00 0.00 H new ATOM 0 HB2 GLN A 60 2.295 -9.650 -3.160 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.428 -9.704 -4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 60 3.666 -9.520 -5.894 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.469 -9.636 -4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 60 1.690 -11.390 -5.933 1.00 0.00 H new ATOM 0 HE22 GLN A 60 2.313 -12.999 -5.553 1.00 0.00 H new ATOM 840 N SER A 61 2.103 -6.252 -2.437 1.00 0.00 N ATOM 841 CA SER A 61 1.349 -5.642 -1.305 1.00 0.00 C ATOM 842 C SER A 61 1.267 -4.126 -1.503 1.00 0.00 C ATOM 843 O SER A 61 2.270 -3.444 -1.570 1.00 0.00 O ATOM 844 CB SER A 61 2.068 -5.948 0.009 1.00 0.00 C ATOM 845 OG SER A 61 2.317 -7.345 0.091 1.00 0.00 O ATOM 0 H SER A 61 3.033 -5.866 -2.601 1.00 0.00 H new ATOM 0 HA SER A 61 0.342 -6.058 -1.273 1.00 0.00 H new ATOM 0 HB2 SER A 61 3.006 -5.396 0.061 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.460 -5.625 0.854 1.00 0.00 H new ATOM 0 HG SER A 61 2.780 -7.546 0.931 1.00 0.00 H new ATOM 851 N ALA A 62 0.078 -3.591 -1.595 1.00 0.00 N ATOM 852 CA ALA A 62 -0.060 -2.119 -1.787 1.00 0.00 C ATOM 853 C ALA A 62 0.469 -1.396 -0.551 1.00 0.00 C ATOM 854 O ALA A 62 1.094 -0.360 -0.647 1.00 0.00 O ATOM 855 CB ALA A 62 -1.530 -1.759 -1.988 1.00 0.00 C ATOM 0 H ALA A 62 -0.800 -4.108 -1.546 1.00 0.00 H new ATOM 0 HA ALA A 62 0.510 -1.816 -2.665 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.625 -0.682 -2.128 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.914 -2.274 -2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.102 -2.063 -1.111 1.00 0.00 H new ATOM 861 N ASP A 63 0.231 -1.935 0.611 1.00 0.00 N ATOM 862 CA ASP A 63 0.731 -1.272 1.844 1.00 0.00 C ATOM 863 C ASP A 63 2.212 -1.599 2.007 1.00 0.00 C ATOM 864 O ASP A 63 2.816 -2.217 1.153 1.00 0.00 O ATOM 865 CB ASP A 63 -0.047 -1.782 3.057 1.00 0.00 C ATOM 866 CG ASP A 63 -1.510 -1.351 2.940 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.811 -0.588 2.037 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.305 -1.790 3.756 1.00 0.00 O ATOM 0 H ASP A 63 -0.286 -2.802 0.759 1.00 0.00 H new ATOM 0 HA ASP A 63 0.595 -0.193 1.767 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.020 -2.868 3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.388 -1.386 3.975 1.00 0.00 H new ATOM 873 N CYS A 64 2.810 -1.192 3.088 1.00 0.00 N ATOM 874 CA CYS A 64 4.255 -1.486 3.278 1.00 0.00 C ATOM 875 C CYS A 64 4.457 -2.314 4.541 1.00 0.00 C ATOM 876 O CYS A 64 3.904 -2.013 5.580 1.00 0.00 O ATOM 877 CB CYS A 64 5.038 -0.178 3.380 1.00 0.00 C ATOM 878 SG CYS A 64 6.753 -0.545 3.830 1.00 0.00 S ATOM 0 H CYS A 64 2.365 -0.672 3.844 1.00 0.00 H new ATOM 0 HA CYS A 64 4.619 -2.055 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 64 5.005 0.355 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.585 0.474 4.127 1.00 0.00 H new ATOM 883 N PRO A 65 5.252 -3.344 4.405 1.00 0.00 N ATOM 884 CA PRO A 65 5.560 -4.251 5.512 1.00 0.00 C ATOM 885 C PRO A 65 6.595 -3.609 6.436 1.00 0.00 C ATOM 886 O PRO A 65 7.670 -3.235 6.013 1.00 0.00 O ATOM 887 CB PRO A 65 6.134 -5.480 4.809 1.00 0.00 C ATOM 888 CG PRO A 65 6.639 -5.016 3.428 1.00 0.00 C ATOM 889 CD PRO A 65 5.922 -3.694 3.131 1.00 0.00 C ATOM 0 HA PRO A 65 4.700 -4.491 6.137 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.948 -5.912 5.392 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.373 -6.253 4.701 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.720 -4.879 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.417 -5.760 2.663 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.626 -2.920 2.827 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.202 -3.806 2.321 1.00 0.00 H new ATOM 897 N ARG A 66 6.277 -3.465 7.693 1.00 0.00 N ATOM 898 CA ARG A 66 7.244 -2.831 8.629 1.00 0.00 C ATOM 899 C ARG A 66 7.858 -3.884 9.548 1.00 0.00 C ATOM 900 O ARG A 66 7.297 -4.939 9.773 1.00 0.00 O ATOM 901 CB ARG A 66 6.528 -1.785 9.484 1.00 0.00 C ATOM 902 CG ARG A 66 5.241 -2.386 10.051 1.00 0.00 C ATOM 903 CD ARG A 66 4.034 -1.797 9.320 1.00 0.00 C ATOM 904 NE ARG A 66 3.144 -2.899 8.858 1.00 0.00 N ATOM 905 CZ ARG A 66 2.814 -3.861 9.677 1.00 0.00 C ATOM 906 NH1 ARG A 66 2.543 -3.593 10.926 1.00 0.00 N ATOM 907 NH2 ARG A 66 2.754 -5.091 9.247 1.00 0.00 N ATOM 0 H ARG A 66 5.393 -3.758 8.110 1.00 0.00 H new ATOM 0 HA ARG A 66 8.032 -2.356 8.044 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.177 -1.457 10.296 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.298 -0.905 8.884 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.254 -3.470 9.938 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.170 -2.177 11.118 1.00 0.00 H new ATOM 0 HD2 ARG A 66 3.486 -1.127 9.982 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.366 -1.203 8.469 1.00 0.00 H new ATOM 0 HE ARG A 66 2.792 -2.902 7.901 1.00 0.00 H new ATOM 0 HH11 ARG A 66 2.589 -2.631 11.263 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.285 -4.345 11.565 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.965 -5.301 8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 66 2.496 -5.843 9.886 1.00 0.00 H new ATOM 921 N ASN A 67 9.001 -3.589 10.093 1.00 0.00 N ATOM 922 CA ASN A 67 9.666 -4.543 11.017 1.00 0.00 C ATOM 923 C ASN A 67 8.969 -4.463 12.380 1.00 0.00 C ATOM 924 O ASN A 67 8.197 -3.555 12.618 1.00 0.00 O ATOM 925 CB ASN A 67 11.137 -4.140 11.151 1.00 0.00 C ATOM 926 CG ASN A 67 11.237 -2.850 11.965 1.00 0.00 C ATOM 927 OD1 ASN A 67 10.549 -1.887 11.684 1.00 0.00 O ATOM 928 ND2 ASN A 67 12.068 -2.787 12.966 1.00 0.00 N ATOM 0 H ASN A 67 9.508 -2.718 9.936 1.00 0.00 H new ATOM 0 HA ASN A 67 9.604 -5.564 10.639 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.701 -4.935 11.639 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.577 -3.996 10.164 1.00 0.00 H new ATOM 0 HD21 ASN A 67 12.142 -1.930 13.514 1.00 0.00 H new ATOM 0 HD22 ASN A 67 12.645 -3.595 13.202 1.00 0.00 H new ATOM 935 N PRO A 68 9.258 -5.407 13.238 1.00 0.00 N ATOM 936 CA PRO A 68 8.664 -5.455 14.585 1.00 0.00 C ATOM 937 C PRO A 68 9.358 -4.458 15.522 1.00 0.00 C ATOM 938 O PRO A 68 9.188 -4.506 16.724 1.00 0.00 O ATOM 939 CB PRO A 68 8.909 -6.901 15.030 1.00 0.00 C ATOM 940 CG PRO A 68 10.082 -7.434 14.180 1.00 0.00 C ATOM 941 CD PRO A 68 10.196 -6.512 12.953 1.00 0.00 C ATOM 0 HA PRO A 68 7.608 -5.184 14.599 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.150 -6.943 16.092 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.016 -7.508 14.881 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.009 -7.430 14.754 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.901 -8.464 13.874 1.00 0.00 H new ATOM 0 HD2 PRO A 68 11.215 -6.146 12.824 1.00 0.00 H new ATOM 0 HD3 PRO A 68 9.927 -7.036 12.036 1.00 0.00 H new ATOM 949 N TRP A 69 10.138 -3.558 14.985 1.00 0.00 N ATOM 950 CA TRP A 69 10.838 -2.569 15.853 1.00 0.00 C ATOM 951 C TRP A 69 10.715 -1.160 15.257 1.00 0.00 C ATOM 952 O TRP A 69 11.109 -0.186 15.868 1.00 0.00 O ATOM 953 CB TRP A 69 12.312 -2.954 15.961 1.00 0.00 C ATOM 954 CG TRP A 69 12.423 -4.443 16.022 1.00 0.00 C ATOM 955 CD1 TRP A 69 11.744 -5.236 16.880 1.00 0.00 C ATOM 956 CD2 TRP A 69 13.238 -5.329 15.204 1.00 0.00 C ATOM 957 NE1 TRP A 69 12.095 -6.552 16.648 1.00 0.00 N ATOM 958 CE2 TRP A 69 13.013 -6.662 15.624 1.00 0.00 C ATOM 959 CE3 TRP A 69 14.142 -5.110 14.151 1.00 0.00 C ATOM 960 CZ2 TRP A 69 13.662 -7.737 15.023 1.00 0.00 C ATOM 961 CZ3 TRP A 69 14.796 -6.192 13.541 1.00 0.00 C ATOM 962 CH2 TRP A 69 14.555 -7.504 13.978 1.00 0.00 C ATOM 0 H TRP A 69 10.320 -3.466 13.986 1.00 0.00 H new ATOM 0 HA TRP A 69 10.381 -2.572 16.843 1.00 0.00 H new ATOM 0 HB2 TRP A 69 12.865 -2.570 15.104 1.00 0.00 H new ATOM 0 HB3 TRP A 69 12.754 -2.507 16.852 1.00 0.00 H new ATOM 0 HD1 TRP A 69 11.041 -4.896 17.626 1.00 0.00 H new ATOM 0 HE1 TRP A 69 11.721 -7.345 17.170 1.00 0.00 H new ATOM 0 HE3 TRP A 69 14.335 -4.104 13.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 69 13.475 -8.745 15.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 69 15.488 -6.014 12.731 1.00 0.00 H new ATOM 0 HH2 TRP A 69 15.061 -8.333 13.505 1.00 0.00 H new ATOM 973 N ASN A 70 10.175 -1.039 14.073 1.00 0.00 N ATOM 974 CA ASN A 70 10.035 0.310 13.456 1.00 0.00 C ATOM 975 C ASN A 70 9.447 1.276 14.481 1.00 0.00 C ATOM 976 O ASN A 70 10.115 2.160 14.979 1.00 0.00 O ATOM 977 CB ASN A 70 9.105 0.223 12.242 1.00 0.00 C ATOM 978 CG ASN A 70 9.845 0.707 10.994 1.00 0.00 C ATOM 979 OD1 ASN A 70 10.108 1.979 10.856 1.00 0.00 O flip ATOM 980 ND2 ASN A 70 10.188 -0.079 10.134 1.00 0.00 N flip ATOM 0 H ASN A 70 9.826 -1.814 13.509 1.00 0.00 H new ATOM 0 HA ASN A 70 11.014 0.669 13.137 1.00 0.00 H new ATOM 0 HB2 ASN A 70 8.768 -0.804 12.102 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.215 0.830 12.408 1.00 0.00 H new ATOM 0 HD21 ASN A 70 9.983 -1.073 10.240 1.00 0.00 H new ATOM 0 HD22 ASN A 70 10.681 0.254 9.305 1.00 0.00 H new ATOM 987 N GLY A 71 8.199 1.108 14.797 1.00 0.00 N ATOM 988 CA GLY A 71 7.547 2.008 15.791 1.00 0.00 C ATOM 989 C GLY A 71 7.661 1.395 17.189 1.00 0.00 C ATOM 990 O GLY A 71 8.355 1.969 18.012 1.00 0.00 O ATOM 991 OXT GLY A 71 7.050 0.362 17.413 1.00 0.00 O ATOM 0 H GLY A 71 7.595 0.383 14.410 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.020 2.990 15.773 1.00 0.00 H new ATOM 0 HA3 GLY A 71 6.499 2.155 15.531 1.00 0.00 H new TER 995 GLY A 71