USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 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 VAL N :NH3+ -164:sc= -0.0302 (180deg=-0.412) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.266 F(o=-1.1,f=-0.27) USER MOD Single : A 6 ASN : amide:sc=-0.00136 X(o=-0.0014,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.166 X(o=-0.17,f=0) USER MOD Single : A 15 TYR OH : rot -151:sc= 1.16 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl -127:sc=-0.00337 (180deg=-0.191) USER MOD Single : A 24 TYR OH : rot -5:sc= 1.26 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.0858 X(o=0.086,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 152:sc= 1.22 (180deg=1.02) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.888 18.133 7.737 1.00 0.00 N ATOM 2 CA VAL A 1 6.283 16.872 8.222 1.00 0.00 C ATOM 3 C VAL A 1 4.843 17.023 8.575 1.00 0.00 C ATOM 4 O VAL A 1 4.493 17.792 9.469 1.00 0.00 O ATOM 5 CB VAL A 1 7.007 16.307 9.408 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.432 14.934 9.799 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.504 16.116 9.113 1.00 0.00 C ATOM 0 H1 VAL A 1 7.787 17.925 7.257 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.238 18.596 7.069 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.064 18.766 8.543 1.00 0.00 H new ATOM 0 HA VAL A 1 6.373 16.181 7.384 1.00 0.00 H new ATOM 0 HB VAL A 1 6.876 17.021 10.221 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.973 14.545 10.661 1.00 0.00 H new ATOM 0 HG12 VAL A 1 5.377 15.040 10.051 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.538 14.243 8.962 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.999 15.705 9.993 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.625 15.429 8.275 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.951 17.078 8.861 1.00 0.00 H new ATOM 19 N VAL A 2 3.940 16.274 7.918 1.00 0.00 N ATOM 20 CA VAL A 2 2.591 16.082 8.351 1.00 0.00 C ATOM 21 C VAL A 2 2.382 14.612 8.219 1.00 0.00 C ATOM 22 O VAL A 2 2.873 14.004 7.270 1.00 0.00 O ATOM 23 CB VAL A 2 1.587 16.858 7.552 1.00 0.00 C ATOM 24 CG1 VAL A 2 0.138 16.497 7.922 1.00 0.00 C ATOM 25 CG2 VAL A 2 1.795 18.363 7.791 1.00 0.00 C ATOM 0 H VAL A 2 4.158 15.783 7.051 1.00 0.00 H new ATOM 0 HA VAL A 2 2.444 16.449 9.367 1.00 0.00 H new ATOM 0 HB VAL A 2 1.742 16.602 6.504 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.550 17.086 7.316 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.032 15.436 7.736 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -0.033 16.712 8.977 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.066 18.928 7.211 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.666 18.584 8.850 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.801 18.645 7.482 1.00 0.00 H new ATOM 35 N SER A 3 1.690 13.961 9.170 1.00 0.00 N ATOM 36 CA SER A 3 1.309 12.589 9.046 1.00 0.00 C ATOM 37 C SER A 3 -0.177 12.489 9.077 1.00 0.00 C ATOM 38 O SER A 3 -0.793 12.498 10.141 1.00 0.00 O ATOM 39 CB SER A 3 1.885 11.675 10.141 1.00 0.00 C ATOM 40 OG SER A 3 1.633 10.310 9.847 1.00 0.00 O ATOM 0 H SER A 3 1.389 14.396 10.042 1.00 0.00 H new ATOM 0 HA SER A 3 1.721 12.244 8.098 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.959 11.840 10.230 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.443 11.931 11.104 1.00 0.00 H new ATOM 0 HG SER A 3 2.009 9.748 10.556 1.00 0.00 H new ATOM 46 N HIS A 4 -0.837 12.432 7.906 1.00 0.00 N ATOM 47 CA HIS A 4 -2.229 12.112 7.825 1.00 0.00 C ATOM 48 C HIS A 4 -2.449 10.990 6.868 1.00 0.00 C ATOM 49 O HIS A 4 -1.904 10.985 5.765 1.00 0.00 O ATOM 50 CB HIS A 4 -3.083 13.341 7.472 1.00 0.00 C ATOM 51 CG HIS A 4 -3.247 14.235 8.666 1.00 0.00 C ATOM 52 ND1 HIS A 4 -3.243 13.915 9.988 1.00 0.00 N flip ATOM 53 CD2 HIS A 4 -3.549 15.569 8.585 1.00 0.00 C flip ATOM 54 CE1 HIS A 4 -3.531 15.067 10.670 1.00 0.00 C flip ATOM 55 NE2 HIS A 4 -3.715 16.046 9.804 1.00 0.00 N flip ATOM 0 H HIS A 4 -0.398 12.611 7.003 1.00 0.00 H new ATOM 0 HA HIS A 4 -2.556 11.784 8.812 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.613 13.895 6.659 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.062 13.020 7.115 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.637 16.138 7.671 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.597 15.160 11.744 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.947 17.011 10.038 1.00 0.00 H new ATOM 64 N PHE A 5 -3.279 10.007 7.259 1.00 0.00 N ATOM 65 CA PHE A 5 -3.559 8.854 6.462 1.00 0.00 C ATOM 66 C PHE A 5 -4.788 9.090 5.653 1.00 0.00 C ATOM 67 O PHE A 5 -5.860 9.375 6.187 1.00 0.00 O ATOM 68 CB PHE A 5 -3.765 7.590 7.314 1.00 0.00 C ATOM 69 CG PHE A 5 -2.600 7.282 8.189 1.00 0.00 C ATOM 70 CD1 PHE A 5 -1.311 7.314 7.711 1.00 0.00 C ATOM 71 CD2 PHE A 5 -2.813 6.919 9.498 1.00 0.00 C ATOM 72 CE1 PHE A 5 -0.248 7.008 8.529 1.00 0.00 C ATOM 73 CE2 PHE A 5 -1.760 6.609 10.326 1.00 0.00 C ATOM 74 CZ PHE A 5 -0.474 6.656 9.840 1.00 0.00 C ATOM 0 H PHE A 5 -3.769 10.014 8.154 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.695 8.692 5.818 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.654 7.716 7.933 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.953 6.742 6.656 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.131 7.583 6.681 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.822 6.877 9.881 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.760 7.044 8.144 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.942 6.330 11.353 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.357 6.417 10.487 1.00 0.00 H new ATOM 84 N ASN A 6 -4.673 9.025 4.314 1.00 0.00 N ATOM 85 CA ASN A 6 -5.739 9.338 3.413 1.00 0.00 C ATOM 86 C ASN A 6 -6.166 8.141 2.636 1.00 0.00 C ATOM 87 O ASN A 6 -5.653 7.034 2.794 1.00 0.00 O ATOM 88 CB ASN A 6 -5.343 10.462 2.442 1.00 0.00 C ATOM 89 CG ASN A 6 -4.829 11.720 3.127 1.00 0.00 C ATOM 90 OD1 ASN A 6 -3.784 12.261 2.769 1.00 0.00 O ATOM 91 ND2 ASN A 6 -5.600 12.255 4.112 1.00 0.00 N ATOM 0 H ASN A 6 -3.812 8.746 3.844 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.575 9.678 4.024 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.574 10.089 1.765 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.207 10.721 1.831 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.315 13.121 4.569 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.463 11.790 4.393 1.00 0.00 H new ATOM 98 N ASP A 7 -7.161 8.331 1.751 1.00 0.00 N ATOM 99 CA ASP A 7 -7.650 7.390 0.791 1.00 0.00 C ATOM 100 C ASP A 7 -6.990 7.586 -0.529 1.00 0.00 C ATOM 101 O ASP A 7 -6.241 8.542 -0.726 1.00 0.00 O ATOM 102 CB ASP A 7 -9.181 7.497 0.694 1.00 0.00 C ATOM 103 CG ASP A 7 -9.748 8.900 0.531 1.00 0.00 C ATOM 104 OD1 ASP A 7 -9.012 9.922 0.515 1.00 0.00 O ATOM 105 OD2 ASP A 7 -11.002 8.993 0.454 1.00 0.00 O ATOM 0 H ASP A 7 -7.664 9.217 1.704 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.403 6.380 1.118 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.514 6.893 -0.150 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.613 7.055 1.592 1.00 0.00 H new ATOM 110 N CYS A 8 -7.227 6.692 -1.506 1.00 0.00 N ATOM 111 CA CYS A 8 -6.570 6.761 -2.774 1.00 0.00 C ATOM 112 C CYS A 8 -7.492 6.801 -3.943 1.00 0.00 C ATOM 113 O CYS A 8 -7.280 5.999 -4.852 1.00 0.00 O ATOM 114 CB CYS A 8 -5.634 5.550 -2.932 1.00 0.00 C ATOM 115 SG CYS A 8 -4.637 5.199 -1.455 1.00 0.00 S ATOM 0 H CYS A 8 -7.880 5.914 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.022 7.703 -2.773 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.230 4.670 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.967 5.725 -3.776 1.00 0.00 H new ATOM 120 N PRO A 9 -8.497 7.612 -4.091 1.00 0.00 N ATOM 121 CA PRO A 9 -9.436 7.463 -5.165 1.00 0.00 C ATOM 122 C PRO A 9 -8.938 7.963 -6.477 1.00 0.00 C ATOM 123 O PRO A 9 -9.097 7.277 -7.485 1.00 0.00 O ATOM 124 CB PRO A 9 -10.668 8.234 -4.695 1.00 0.00 C ATOM 125 CG PRO A 9 -10.117 9.342 -3.784 1.00 0.00 C ATOM 126 CD PRO A 9 -8.892 8.656 -3.157 1.00 0.00 C ATOM 0 HA PRO A 9 -9.639 6.410 -5.361 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -11.218 8.653 -5.538 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.358 7.585 -4.155 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.842 10.234 -4.346 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.842 9.650 -3.031 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.082 9.369 -3.003 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.137 8.235 -2.182 1.00 0.00 H new ATOM 134 N LEU A 10 -8.382 9.187 -6.521 1.00 0.00 N ATOM 135 CA LEU A 10 -7.931 9.852 -7.705 1.00 0.00 C ATOM 136 C LEU A 10 -6.688 9.259 -8.272 1.00 0.00 C ATOM 137 O LEU A 10 -6.575 9.014 -9.473 1.00 0.00 O ATOM 138 CB LEU A 10 -7.744 11.355 -7.438 1.00 0.00 C ATOM 139 CG LEU A 10 -9.030 12.081 -7.007 1.00 0.00 C ATOM 140 CD1 LEU A 10 -8.709 13.493 -6.486 1.00 0.00 C ATOM 141 CD2 LEU A 10 -10.059 12.165 -8.146 1.00 0.00 C ATOM 0 H LEU A 10 -8.239 9.746 -5.680 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.708 9.713 -8.457 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.989 11.484 -6.662 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.358 11.828 -8.341 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.472 11.492 -6.203 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -9.632 13.989 -6.187 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.041 13.421 -5.628 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -8.226 14.071 -7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.950 12.686 -7.794 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -9.628 12.710 -8.986 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -10.330 11.159 -8.467 1.00 0.00 H new ATOM 153 N SER A 11 -5.690 9.008 -7.406 1.00 0.00 N ATOM 154 CA SER A 11 -4.404 8.499 -7.768 1.00 0.00 C ATOM 155 C SER A 11 -4.387 7.014 -7.888 1.00 0.00 C ATOM 156 O SER A 11 -4.330 6.278 -6.905 1.00 0.00 O ATOM 157 CB SER A 11 -3.353 8.939 -6.735 1.00 0.00 C ATOM 158 OG SER A 11 -2.020 8.709 -7.164 1.00 0.00 O ATOM 0 H SER A 11 -5.785 9.168 -6.403 1.00 0.00 H new ATOM 0 HA SER A 11 -4.166 8.911 -8.749 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.482 10.000 -6.524 1.00 0.00 H new ATOM 0 HB3 SER A 11 -3.525 8.405 -5.801 1.00 0.00 H new ATOM 0 HG SER A 11 -1.397 9.009 -6.470 1.00 0.00 H new ATOM 164 N HIS A 12 -4.441 6.492 -9.127 1.00 0.00 N ATOM 165 CA HIS A 12 -4.326 5.092 -9.394 1.00 0.00 C ATOM 166 C HIS A 12 -2.904 4.746 -9.670 1.00 0.00 C ATOM 167 O HIS A 12 -2.329 5.172 -10.670 1.00 0.00 O ATOM 168 CB HIS A 12 -5.146 4.648 -10.617 1.00 0.00 C ATOM 169 CG HIS A 12 -6.606 4.991 -10.600 1.00 0.00 C ATOM 170 ND1 HIS A 12 -7.420 4.523 -11.598 1.00 0.00 N ATOM 171 CD2 HIS A 12 -7.381 5.764 -9.794 1.00 0.00 C ATOM 172 CE1 HIS A 12 -8.640 4.994 -11.417 1.00 0.00 C ATOM 173 NE2 HIS A 12 -8.643 5.742 -10.329 1.00 0.00 N ATOM 0 H HIS A 12 -4.568 7.059 -9.965 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.706 4.581 -8.509 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.701 5.093 -11.507 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.050 3.567 -10.719 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -7.065 6.292 -8.906 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.492 4.800 -12.052 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.455 6.227 -9.947 1.00 0.00 H new ATOM 182 N ASP A 13 -2.264 3.941 -8.802 1.00 0.00 N ATOM 183 CA ASP A 13 -0.910 3.516 -8.976 1.00 0.00 C ATOM 184 C ASP A 13 -0.808 2.356 -9.907 1.00 0.00 C ATOM 185 O ASP A 13 -1.789 1.682 -10.211 1.00 0.00 O ATOM 186 CB ASP A 13 -0.208 3.269 -7.630 1.00 0.00 C ATOM 187 CG ASP A 13 -0.800 2.101 -6.853 1.00 0.00 C ATOM 188 OD1 ASP A 13 -1.912 2.251 -6.280 1.00 0.00 O ATOM 189 OD2 ASP A 13 -0.134 1.033 -6.801 1.00 0.00 O ATOM 0 H ASP A 13 -2.701 3.576 -7.956 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.371 4.335 -9.452 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.850 3.080 -7.808 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.272 4.172 -7.022 1.00 0.00 H new ATOM 194 N GLY A 14 0.401 2.105 -10.442 1.00 0.00 N ATOM 195 CA GLY A 14 0.667 0.966 -11.264 1.00 0.00 C ATOM 196 C GLY A 14 1.538 -0.033 -10.583 1.00 0.00 C ATOM 197 O GLY A 14 1.821 -1.102 -11.121 1.00 0.00 O ATOM 0 H GLY A 14 1.212 2.708 -10.300 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.275 0.494 -11.542 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.145 1.291 -12.188 1.00 0.00 H new ATOM 201 N TYR A 15 2.030 0.297 -9.375 1.00 0.00 N ATOM 202 CA TYR A 15 3.024 -0.479 -8.700 1.00 0.00 C ATOM 203 C TYR A 15 2.448 -1.523 -7.807 1.00 0.00 C ATOM 204 O TYR A 15 2.814 -2.693 -7.907 1.00 0.00 O ATOM 205 CB TYR A 15 3.937 0.463 -7.899 1.00 0.00 C ATOM 206 CG TYR A 15 5.205 -0.212 -7.502 1.00 0.00 C ATOM 207 CD1 TYR A 15 6.294 -0.200 -8.340 1.00 0.00 C ATOM 208 CD2 TYR A 15 5.288 -0.887 -6.306 1.00 0.00 C ATOM 209 CE1 TYR A 15 7.447 -0.865 -7.994 1.00 0.00 C ATOM 210 CE2 TYR A 15 6.433 -1.563 -5.958 1.00 0.00 C ATOM 211 CZ TYR A 15 7.513 -1.557 -6.808 1.00 0.00 C ATOM 212 OH TYR A 15 8.678 -2.287 -6.489 1.00 0.00 O ATOM 0 H TYR A 15 1.730 1.122 -8.856 1.00 0.00 H new ATOM 0 HA TYR A 15 3.595 -1.012 -9.460 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.165 1.345 -8.497 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.413 0.808 -7.008 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.244 0.335 -9.277 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.444 -0.886 -5.633 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.301 -0.844 -8.655 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.484 -2.097 -5.020 1.00 0.00 H new ATOM 0 HH TYR A 15 8.442 -3.045 -5.914 1.00 0.00 H new ATOM 222 N CYS A 16 1.539 -1.165 -6.882 1.00 0.00 N ATOM 223 CA CYS A 16 1.145 -2.038 -5.821 1.00 0.00 C ATOM 224 C CYS A 16 -0.066 -2.822 -6.196 1.00 0.00 C ATOM 225 O CYS A 16 -1.018 -2.303 -6.776 1.00 0.00 O ATOM 226 CB CYS A 16 0.859 -1.256 -4.528 1.00 0.00 C ATOM 227 SG CYS A 16 2.362 -0.619 -3.734 1.00 0.00 S ATOM 0 H CYS A 16 1.072 -0.258 -6.871 1.00 0.00 H new ATOM 0 HA CYS A 16 1.976 -2.720 -5.645 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.194 -0.423 -4.754 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.332 -1.904 -3.828 1.00 0.00 H new ATOM 232 N LEU A 17 -0.066 -4.127 -5.871 1.00 0.00 N ATOM 233 CA LEU A 17 -1.152 -5.014 -6.157 1.00 0.00 C ATOM 234 C LEU A 17 -1.959 -5.272 -4.932 1.00 0.00 C ATOM 235 O LEU A 17 -1.475 -5.198 -3.803 1.00 0.00 O ATOM 236 CB LEU A 17 -0.695 -6.356 -6.751 1.00 0.00 C ATOM 237 CG LEU A 17 0.031 -6.319 -8.107 1.00 0.00 C ATOM 238 CD1 LEU A 17 -0.666 -5.423 -9.144 1.00 0.00 C ATOM 239 CD2 LEU A 17 1.522 -5.957 -7.995 1.00 0.00 C ATOM 0 H LEU A 17 0.714 -4.580 -5.394 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.760 -4.510 -6.908 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.035 -6.837 -6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.572 -6.994 -6.856 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.026 -7.346 -8.469 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.103 -5.441 -10.077 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.676 -5.791 -9.322 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.713 -4.401 -8.769 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.970 -5.950 -8.989 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.624 -4.970 -7.544 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.030 -6.694 -7.373 1.00 0.00 H new ATOM 251 N HIS A 18 -3.251 -5.592 -5.129 1.00 0.00 N ATOM 252 CA HIS A 18 -4.264 -5.748 -4.132 1.00 0.00 C ATOM 253 C HIS A 18 -4.470 -4.574 -3.238 1.00 0.00 C ATOM 254 O HIS A 18 -4.301 -4.650 -2.021 1.00 0.00 O ATOM 255 CB HIS A 18 -4.165 -7.078 -3.367 1.00 0.00 C ATOM 256 CG HIS A 18 -4.892 -8.185 -4.073 1.00 0.00 C ATOM 257 ND1 HIS A 18 -6.211 -8.444 -3.810 1.00 0.00 N ATOM 258 CD2 HIS A 18 -4.529 -9.019 -5.084 1.00 0.00 C ATOM 259 CE1 HIS A 18 -6.637 -9.396 -4.618 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.637 -9.759 -5.400 1.00 0.00 N ATOM 0 H HIS A 18 -3.616 -5.755 -6.067 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.185 -5.794 -4.713 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -3.116 -7.351 -3.247 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.578 -6.953 -2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.556 -9.085 -5.548 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.635 -9.809 -4.637 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.683 -10.476 -6.124 1.00 0.00 H new ATOM 269 N ASP A 19 -4.874 -3.440 -3.837 1.00 0.00 N ATOM 270 CA ASP A 19 -5.197 -2.205 -3.191 1.00 0.00 C ATOM 271 C ASP A 19 -4.081 -1.608 -2.406 1.00 0.00 C ATOM 272 O ASP A 19 -4.028 -1.700 -1.181 1.00 0.00 O ATOM 273 CB ASP A 19 -6.478 -2.300 -2.344 1.00 0.00 C ATOM 274 CG ASP A 19 -7.732 -2.216 -3.201 1.00 0.00 C ATOM 275 OD1 ASP A 19 -7.994 -1.105 -3.736 1.00 0.00 O ATOM 276 OD2 ASP A 19 -8.509 -3.206 -3.276 1.00 0.00 O ATOM 0 H ASP A 19 -4.983 -3.383 -4.850 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.384 -1.516 -4.014 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.479 -3.239 -1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.487 -1.496 -1.608 1.00 0.00 H new ATOM 281 N GLY A 20 -3.140 -0.933 -3.089 1.00 0.00 N ATOM 282 CA GLY A 20 -2.005 -0.306 -2.485 1.00 0.00 C ATOM 283 C GLY A 20 -2.342 0.904 -1.684 1.00 0.00 C ATOM 284 O GLY A 20 -2.873 1.881 -2.213 1.00 0.00 O ATOM 0 H GLY A 20 -3.171 -0.819 -4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.502 -1.028 -1.841 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.297 -0.028 -3.266 1.00 0.00 H new ATOM 288 N VAL A 21 -2.028 0.889 -0.377 1.00 0.00 N ATOM 289 CA VAL A 21 -2.341 1.968 0.508 1.00 0.00 C ATOM 290 C VAL A 21 -1.352 3.064 0.313 1.00 0.00 C ATOM 291 O VAL A 21 -0.160 2.953 0.596 1.00 0.00 O ATOM 292 CB VAL A 21 -2.441 1.546 1.944 1.00 0.00 C ATOM 293 CG1 VAL A 21 -2.695 2.746 2.871 1.00 0.00 C ATOM 294 CG2 VAL A 21 -3.612 0.557 2.068 1.00 0.00 C ATOM 0 H VAL A 21 -1.547 0.111 0.075 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.336 2.333 0.255 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.499 1.087 2.244 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.762 2.401 3.903 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.874 3.457 2.778 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.630 3.232 2.590 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.707 0.234 3.105 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.535 1.045 1.754 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.425 -0.309 1.433 1.00 0.00 H new ATOM 304 N CYS A 22 -1.833 4.190 -0.244 1.00 0.00 N ATOM 305 CA CYS A 22 -1.027 5.305 -0.638 1.00 0.00 C ATOM 306 C CYS A 22 -0.685 6.183 0.516 1.00 0.00 C ATOM 307 O CYS A 22 -1.544 6.550 1.317 1.00 0.00 O ATOM 308 CB CYS A 22 -1.741 6.136 -1.717 1.00 0.00 C ATOM 309 SG CYS A 22 -3.378 6.779 -1.265 1.00 0.00 S ATOM 0 H CYS A 22 -2.827 4.330 -0.428 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.100 4.898 -1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.102 6.978 -1.983 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.847 5.522 -2.611 1.00 0.00 H new ATOM 314 N MET A 23 0.590 6.595 0.633 1.00 0.00 N ATOM 315 CA MET A 23 0.932 7.711 1.459 1.00 0.00 C ATOM 316 C MET A 23 1.623 8.729 0.620 1.00 0.00 C ATOM 317 O MET A 23 2.772 8.595 0.198 1.00 0.00 O ATOM 318 CB MET A 23 1.615 7.338 2.785 1.00 0.00 C ATOM 319 CG MET A 23 2.989 6.667 2.727 1.00 0.00 C ATOM 320 SD MET A 23 4.397 7.794 2.949 1.00 0.00 S ATOM 321 CE MET A 23 4.229 7.939 4.752 1.00 0.00 C ATOM 0 H MET A 23 1.380 6.158 0.159 1.00 0.00 H new ATOM 0 HA MET A 23 0.021 8.173 1.838 1.00 0.00 H new ATOM 0 HB2 MET A 23 1.714 8.248 3.376 1.00 0.00 H new ATOM 0 HB3 MET A 23 0.943 6.675 3.330 1.00 0.00 H new ATOM 0 HG2 MET A 23 3.034 5.896 3.496 1.00 0.00 H new ATOM 0 HG3 MET A 23 3.092 6.164 1.765 1.00 0.00 H new ATOM 0 HE1 MET A 23 4.183 8.992 5.030 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.316 7.439 5.074 1.00 0.00 H new ATOM 0 HE3 MET A 23 5.088 7.473 5.236 1.00 0.00 H new ATOM 331 N TYR A 24 0.878 9.798 0.288 1.00 0.00 N ATOM 332 CA TYR A 24 1.385 10.965 -0.364 1.00 0.00 C ATOM 333 C TYR A 24 0.899 12.111 0.454 1.00 0.00 C ATOM 334 O TYR A 24 -0.294 12.410 0.488 1.00 0.00 O ATOM 335 CB TYR A 24 0.916 11.053 -1.827 1.00 0.00 C ATOM 336 CG TYR A 24 1.209 12.359 -2.482 1.00 0.00 C ATOM 337 CD1 TYR A 24 2.478 12.890 -2.491 1.00 0.00 C ATOM 338 CD2 TYR A 24 0.174 13.058 -3.055 1.00 0.00 C ATOM 339 CE1 TYR A 24 2.705 14.128 -3.044 1.00 0.00 C ATOM 340 CE2 TYR A 24 0.403 14.293 -3.618 1.00 0.00 C ATOM 341 CZ TYR A 24 1.664 14.839 -3.591 1.00 0.00 C ATOM 342 OH TYR A 24 1.868 16.148 -4.079 1.00 0.00 O ATOM 0 H TYR A 24 -0.122 9.851 0.483 1.00 0.00 H new ATOM 0 HA TYR A 24 2.473 10.954 -0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.393 10.257 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.158 10.873 -1.864 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.298 12.333 -2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.821 12.638 -3.064 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.702 14.542 -3.049 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.409 14.834 -4.081 1.00 0.00 H new ATOM 0 HH TYR A 24 2.783 16.434 -3.876 1.00 0.00 H new ATOM 352 N ILE A 25 1.809 12.798 1.169 1.00 0.00 N ATOM 353 CA ILE A 25 1.462 13.906 2.002 1.00 0.00 C ATOM 354 C ILE A 25 2.027 15.118 1.346 1.00 0.00 C ATOM 355 O ILE A 25 3.241 15.281 1.237 1.00 0.00 O ATOM 356 CB ILE A 25 1.966 13.733 3.404 1.00 0.00 C ATOM 357 CG1 ILE A 25 1.368 12.506 4.113 1.00 0.00 C ATOM 358 CG2 ILE A 25 1.581 14.996 4.194 1.00 0.00 C ATOM 359 CD1 ILE A 25 2.149 11.206 3.935 1.00 0.00 C ATOM 0 H ILE A 25 2.805 12.579 1.168 1.00 0.00 H new ATOM 0 HA ILE A 25 0.380 13.993 2.102 1.00 0.00 H new ATOM 0 HB ILE A 25 3.044 13.580 3.360 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.293 12.723 5.179 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.353 12.354 3.747 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.933 14.904 5.221 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.040 15.869 3.730 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.497 15.111 4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.646 10.403 4.473 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.202 10.956 2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.157 11.330 4.330 1.00 0.00 H new ATOM 371 N GLU A 26 1.150 16.023 0.876 1.00 0.00 N ATOM 372 CA GLU A 26 1.463 17.164 0.071 1.00 0.00 C ATOM 373 C GLU A 26 2.340 18.173 0.729 1.00 0.00 C ATOM 374 O GLU A 26 3.156 18.814 0.068 1.00 0.00 O ATOM 375 CB GLU A 26 0.162 17.797 -0.448 1.00 0.00 C ATOM 376 CG GLU A 26 -0.611 16.813 -1.327 1.00 0.00 C ATOM 377 CD GLU A 26 -1.764 17.420 -2.114 1.00 0.00 C ATOM 378 OE1 GLU A 26 -1.558 18.455 -2.802 1.00 0.00 O ATOM 379 OE2 GLU A 26 -2.878 16.831 -2.100 1.00 0.00 O ATOM 0 H GLU A 26 0.152 15.952 1.073 1.00 0.00 H new ATOM 0 HA GLU A 26 2.060 16.798 -0.764 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.459 18.104 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.393 18.697 -1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.085 16.352 -2.028 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.002 16.015 -0.696 1.00 0.00 H new ATOM 386 N ALA A 27 2.255 18.310 2.065 1.00 0.00 N ATOM 387 CA ALA A 27 3.119 19.105 2.881 1.00 0.00 C ATOM 388 C ALA A 27 4.572 18.796 2.774 1.00 0.00 C ATOM 389 O ALA A 27 5.419 19.688 2.801 1.00 0.00 O ATOM 390 CB ALA A 27 2.710 18.927 4.353 1.00 0.00 C ATOM 0 H ALA A 27 1.536 17.834 2.609 1.00 0.00 H new ATOM 0 HA ALA A 27 2.997 20.125 2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.362 19.528 4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.677 19.249 4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.801 17.877 4.632 1.00 0.00 H new ATOM 396 N LEU A 28 4.915 17.502 2.641 1.00 0.00 N ATOM 397 CA LEU A 28 6.248 17.018 2.465 1.00 0.00 C ATOM 398 C LEU A 28 6.594 16.909 1.020 1.00 0.00 C ATOM 399 O LEU A 28 7.710 17.226 0.610 1.00 0.00 O ATOM 400 CB LEU A 28 6.389 15.604 3.054 1.00 0.00 C ATOM 401 CG LEU A 28 6.398 15.565 4.591 1.00 0.00 C ATOM 402 CD1 LEU A 28 5.260 14.680 5.126 1.00 0.00 C ATOM 403 CD2 LEU A 28 7.767 15.079 5.096 1.00 0.00 C ATOM 0 H LEU A 28 4.223 16.753 2.657 1.00 0.00 H new ATOM 0 HA LEU A 28 6.907 17.726 2.967 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.568 14.986 2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.312 15.158 2.684 1.00 0.00 H new ATOM 0 HG LEU A 28 6.230 16.574 4.968 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.289 14.669 6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.302 15.078 4.792 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.382 13.664 4.750 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.765 15.054 6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.963 14.078 4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.545 15.760 4.750 1.00 0.00 H new ATOM 415 N ASP A 29 5.628 16.411 0.228 1.00 0.00 N ATOM 416 CA ASP A 29 5.645 16.147 -1.178 1.00 0.00 C ATOM 417 C ASP A 29 6.344 14.878 -1.524 1.00 0.00 C ATOM 418 O ASP A 29 6.823 14.686 -2.641 1.00 0.00 O ATOM 419 CB ASP A 29 6.037 17.389 -1.994 1.00 0.00 C ATOM 420 CG ASP A 29 5.491 17.418 -3.414 1.00 0.00 C ATOM 421 OD1 ASP A 29 4.282 17.108 -3.585 1.00 0.00 O ATOM 422 OD2 ASP A 29 6.229 17.807 -4.359 1.00 0.00 O ATOM 0 H ASP A 29 4.723 16.164 0.628 1.00 0.00 H new ATOM 0 HA ASP A 29 4.621 15.945 -1.493 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.688 18.277 -1.467 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.124 17.450 -2.037 1.00 0.00 H new ATOM 427 N LYS A 30 6.407 13.916 -0.585 1.00 0.00 N ATOM 428 CA LYS A 30 6.993 12.624 -0.766 1.00 0.00 C ATOM 429 C LYS A 30 5.981 11.536 -0.864 1.00 0.00 C ATOM 430 O LYS A 30 4.901 11.608 -0.279 1.00 0.00 O ATOM 431 CB LYS A 30 8.116 12.347 0.249 1.00 0.00 C ATOM 432 CG LYS A 30 7.758 12.222 1.731 1.00 0.00 C ATOM 433 CD LYS A 30 7.230 10.842 2.127 1.00 0.00 C ATOM 434 CE LYS A 30 6.839 10.697 3.599 1.00 0.00 C ATOM 435 NZ LYS A 30 7.978 10.374 4.488 1.00 0.00 N ATOM 0 H LYS A 30 6.028 14.048 0.353 1.00 0.00 H new ATOM 0 HA LYS A 30 7.480 12.634 -1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.610 11.422 -0.050 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.851 13.146 0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.641 12.447 2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.007 12.972 1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.360 10.612 1.511 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.991 10.098 1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.378 11.625 3.936 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.085 9.915 3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.641 10.291 5.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.406 9.474 4.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.689 11.131 4.430 1.00 0.00 H new ATOM 449 N TYR A 31 6.300 10.487 -1.643 1.00 0.00 N ATOM 450 CA TYR A 31 5.469 9.368 -1.964 1.00 0.00 C ATOM 451 C TYR A 31 5.949 8.098 -1.350 1.00 0.00 C ATOM 452 O TYR A 31 7.147 7.828 -1.282 1.00 0.00 O ATOM 453 CB TYR A 31 5.504 9.107 -3.479 1.00 0.00 C ATOM 454 CG TYR A 31 4.411 9.792 -4.225 1.00 0.00 C ATOM 455 CD1 TYR A 31 4.518 11.116 -4.584 1.00 0.00 C ATOM 456 CD2 TYR A 31 3.333 9.061 -4.667 1.00 0.00 C ATOM 457 CE1 TYR A 31 3.561 11.701 -5.380 1.00 0.00 C ATOM 458 CE2 TYR A 31 2.383 9.632 -5.480 1.00 0.00 C ATOM 459 CZ TYR A 31 2.500 10.956 -5.836 1.00 0.00 C ATOM 460 OH TYR A 31 1.550 11.527 -6.709 1.00 0.00 O ATOM 0 H TYR A 31 7.217 10.417 -2.085 1.00 0.00 H new ATOM 0 HA TYR A 31 4.478 9.625 -1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.465 9.436 -3.874 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.437 8.034 -3.657 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.359 11.699 -4.239 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.232 8.027 -4.372 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.643 12.744 -5.646 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.550 9.045 -5.837 1.00 0.00 H new ATOM 0 HH TYR A 31 0.868 10.859 -6.933 1.00 0.00 H new ATOM 470 N ALA A 32 5.014 7.214 -0.958 1.00 0.00 N ATOM 471 CA ALA A 32 5.256 5.809 -0.843 1.00 0.00 C ATOM 472 C ALA A 32 3.994 5.031 -0.997 1.00 0.00 C ATOM 473 O ALA A 32 2.905 5.573 -1.177 1.00 0.00 O ATOM 474 CB ALA A 32 5.960 5.440 0.473 1.00 0.00 C ATOM 0 H ALA A 32 4.061 7.485 -0.714 1.00 0.00 H new ATOM 0 HA ALA A 32 5.931 5.542 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.120 4.362 0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.921 5.952 0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.339 5.744 1.316 1.00 0.00 H new ATOM 480 N CYS A 33 4.101 3.691 -0.967 1.00 0.00 N ATOM 481 CA CYS A 33 3.016 2.761 -0.914 1.00 0.00 C ATOM 482 C CYS A 33 3.259 1.882 0.266 1.00 0.00 C ATOM 483 O CYS A 33 4.390 1.465 0.510 1.00 0.00 O ATOM 484 CB CYS A 33 2.968 1.913 -2.195 1.00 0.00 C ATOM 485 SG CYS A 33 1.710 0.604 -2.253 1.00 0.00 S ATOM 0 H CYS A 33 5.009 3.226 -0.981 1.00 0.00 H new ATOM 0 HA CYS A 33 2.064 3.286 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.805 2.581 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.946 1.453 -2.337 1.00 0.00 H new ATOM 490 N ASN A 34 2.219 1.549 1.050 1.00 0.00 N ATOM 491 CA ASN A 34 2.279 0.526 2.048 1.00 0.00 C ATOM 492 C ASN A 34 1.464 -0.616 1.544 1.00 0.00 C ATOM 493 O ASN A 34 0.391 -0.431 0.970 1.00 0.00 O ATOM 494 CB ASN A 34 1.767 1.032 3.406 1.00 0.00 C ATOM 495 CG ASN A 34 2.382 0.286 4.581 1.00 0.00 C ATOM 496 OD1 ASN A 34 3.280 0.801 5.246 1.00 0.00 O ATOM 497 ND2 ASN A 34 1.910 -0.956 4.873 1.00 0.00 N ATOM 0 H ASN A 34 1.309 2.005 0.988 1.00 0.00 H new ATOM 0 HA ASN A 34 3.310 0.215 2.218 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.989 2.095 3.500 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.683 0.928 3.442 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.301 -1.479 5.656 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.165 -1.364 4.309 1.00 0.00 H new ATOM 504 N CYS A 35 1.940 -1.856 1.754 1.00 0.00 N ATOM 505 CA CYS A 35 1.326 -3.031 1.217 1.00 0.00 C ATOM 506 C CYS A 35 0.570 -3.745 2.283 1.00 0.00 C ATOM 507 O CYS A 35 0.591 -3.354 3.450 1.00 0.00 O ATOM 508 CB CYS A 35 2.382 -3.983 0.633 1.00 0.00 C ATOM 509 SG CYS A 35 3.301 -3.231 -0.741 1.00 0.00 S ATOM 0 H CYS A 35 2.773 -2.047 2.311 1.00 0.00 H new ATOM 0 HA CYS A 35 0.647 -2.721 0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.080 -4.274 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.895 -4.894 0.286 1.00 0.00 H new ATOM 514 N VAL A 36 -0.163 -4.818 1.936 1.00 0.00 N ATOM 515 CA VAL A 36 -0.912 -5.613 2.861 1.00 0.00 C ATOM 516 C VAL A 36 -0.007 -6.449 3.697 1.00 0.00 C ATOM 517 O VAL A 36 1.138 -6.728 3.343 1.00 0.00 O ATOM 518 CB VAL A 36 -1.943 -6.457 2.171 1.00 0.00 C ATOM 519 CG1 VAL A 36 -2.944 -7.124 3.128 1.00 0.00 C ATOM 520 CG2 VAL A 36 -2.743 -5.601 1.175 1.00 0.00 C ATOM 0 H VAL A 36 -0.237 -5.145 0.973 1.00 0.00 H new ATOM 0 HA VAL A 36 -1.447 -4.927 3.518 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.384 -7.247 1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.657 -7.716 2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.408 -7.772 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.478 -6.357 3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.489 -6.222 0.679 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.241 -4.792 1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.067 -5.182 0.430 1.00 0.00 H new ATOM 530 N VAL A 37 -0.470 -6.871 4.887 1.00 0.00 N ATOM 531 CA VAL A 37 0.281 -7.645 5.826 1.00 0.00 C ATOM 532 C VAL A 37 0.287 -9.084 5.439 1.00 0.00 C ATOM 533 O VAL A 37 -0.751 -9.724 5.288 1.00 0.00 O ATOM 534 CB VAL A 37 -0.211 -7.469 7.232 1.00 0.00 C ATOM 535 CG1 VAL A 37 0.672 -8.237 8.230 1.00 0.00 C ATOM 536 CG2 VAL A 37 -0.181 -5.972 7.585 1.00 0.00 C ATOM 0 H VAL A 37 -1.415 -6.662 5.210 1.00 0.00 H new ATOM 0 HA VAL A 37 1.306 -7.274 5.801 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.226 -7.861 7.297 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.291 -8.091 9.241 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.657 -9.299 7.987 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.695 -7.866 8.171 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.537 -5.832 8.606 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.840 -5.599 7.502 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.825 -5.423 6.898 1.00 0.00 H new ATOM 546 N GLY A 38 1.500 -9.642 5.269 1.00 0.00 N ATOM 547 CA GLY A 38 1.755 -10.991 4.865 1.00 0.00 C ATOM 548 C GLY A 38 2.077 -11.130 3.417 1.00 0.00 C ATOM 549 O GLY A 38 1.916 -12.205 2.839 1.00 0.00 O ATOM 0 H GLY A 38 2.359 -9.115 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.584 -11.387 5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.882 -11.601 5.094 1.00 0.00 H new ATOM 553 N TYR A 39 2.543 -10.047 2.772 1.00 0.00 N ATOM 554 CA TYR A 39 2.817 -10.006 1.368 1.00 0.00 C ATOM 555 C TYR A 39 4.261 -9.710 1.145 1.00 0.00 C ATOM 556 O TYR A 39 4.904 -8.956 1.874 1.00 0.00 O ATOM 557 CB TYR A 39 1.932 -9.005 0.609 1.00 0.00 C ATOM 558 CG TYR A 39 0.547 -9.535 0.469 1.00 0.00 C ATOM 559 CD1 TYR A 39 -0.314 -9.540 1.540 1.00 0.00 C ATOM 560 CD2 TYR A 39 0.097 -10.019 -0.738 1.00 0.00 C ATOM 561 CE1 TYR A 39 -1.596 -10.023 1.421 1.00 0.00 C ATOM 562 CE2 TYR A 39 -1.188 -10.486 -0.879 1.00 0.00 C ATOM 563 CZ TYR A 39 -2.032 -10.495 0.206 1.00 0.00 C ATOM 564 OH TYR A 39 -3.345 -11.001 0.107 1.00 0.00 O ATOM 0 H TYR A 39 2.737 -9.165 3.246 1.00 0.00 H new ATOM 0 HA TYR A 39 2.576 -10.989 0.964 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.912 -8.053 1.140 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.355 -8.811 -0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.022 -9.158 2.492 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.764 -10.032 -1.588 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.256 -10.031 2.276 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.533 -10.844 -1.838 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.513 -11.298 -0.812 1.00 0.00 H new ATOM 574 N ILE A 40 4.843 -10.394 0.145 1.00 0.00 N ATOM 575 CA ILE A 40 6.238 -10.397 -0.173 1.00 0.00 C ATOM 576 C ILE A 40 6.401 -10.139 -1.632 1.00 0.00 C ATOM 577 O ILE A 40 5.434 -10.032 -2.385 1.00 0.00 O ATOM 578 CB ILE A 40 6.889 -11.680 0.251 1.00 0.00 C ATOM 579 CG1 ILE A 40 6.059 -12.905 -0.170 1.00 0.00 C ATOM 580 CG2 ILE A 40 7.078 -11.643 1.777 1.00 0.00 C ATOM 581 CD1 ILE A 40 6.782 -14.237 0.025 1.00 0.00 C ATOM 0 H ILE A 40 4.301 -10.986 -0.485 1.00 0.00 H new ATOM 0 HA ILE A 40 6.741 -9.604 0.380 1.00 0.00 H new ATOM 0 HB ILE A 40 7.855 -11.775 -0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.132 -12.918 0.403 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.783 -12.802 -1.220 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.551 -12.568 2.108 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.710 -10.796 2.045 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.107 -11.538 2.261 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.134 -15.053 -0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.695 -14.246 -0.570 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.034 -14.364 1.078 1.00 0.00 H new ATOM 593 N GLY A 41 7.648 -10.009 -2.116 1.00 0.00 N ATOM 594 CA GLY A 41 7.921 -9.737 -3.493 1.00 0.00 C ATOM 595 C GLY A 41 8.183 -8.292 -3.746 1.00 0.00 C ATOM 596 O GLY A 41 7.862 -7.419 -2.942 1.00 0.00 O ATOM 0 H GLY A 41 8.485 -10.095 -1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.784 -10.321 -3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.075 -10.062 -4.099 1.00 0.00 H new ATOM 600 N GLU A 42 8.756 -7.980 -4.922 1.00 0.00 N ATOM 601 CA GLU A 42 9.212 -6.680 -5.304 1.00 0.00 C ATOM 602 C GLU A 42 8.143 -5.643 -5.346 1.00 0.00 C ATOM 603 O GLU A 42 8.331 -4.518 -4.885 1.00 0.00 O ATOM 604 CB GLU A 42 9.905 -6.757 -6.675 1.00 0.00 C ATOM 605 CG GLU A 42 11.144 -7.654 -6.685 1.00 0.00 C ATOM 606 CD GLU A 42 12.230 -7.104 -5.771 1.00 0.00 C ATOM 607 OE1 GLU A 42 12.771 -6.003 -6.061 1.00 0.00 O ATOM 608 OE2 GLU A 42 12.552 -7.758 -4.743 1.00 0.00 O ATOM 0 H GLU A 42 8.910 -8.678 -5.650 1.00 0.00 H new ATOM 0 HA GLU A 42 9.910 -6.366 -4.527 1.00 0.00 H new ATOM 0 HB2 GLU A 42 9.193 -7.127 -7.413 1.00 0.00 H new ATOM 0 HB3 GLU A 42 10.192 -5.752 -6.985 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.871 -8.659 -6.365 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.528 -7.736 -7.702 1.00 0.00 H new ATOM 615 N ARG A 43 6.958 -6.001 -5.872 1.00 0.00 N ATOM 616 CA ARG A 43 5.803 -5.159 -5.863 1.00 0.00 C ATOM 617 C ARG A 43 4.702 -5.728 -5.035 1.00 0.00 C ATOM 618 O ARG A 43 3.521 -5.540 -5.324 1.00 0.00 O ATOM 619 CB ARG A 43 5.353 -4.822 -7.295 1.00 0.00 C ATOM 620 CG ARG A 43 5.205 -5.997 -8.264 1.00 0.00 C ATOM 621 CD ARG A 43 4.956 -5.514 -9.695 1.00 0.00 C ATOM 622 NE ARG A 43 5.172 -6.686 -10.591 1.00 0.00 N ATOM 623 CZ ARG A 43 4.779 -6.711 -11.897 1.00 0.00 C ATOM 624 NH1 ARG A 43 4.081 -5.691 -12.476 1.00 0.00 N ATOM 625 NH2 ARG A 43 5.103 -7.796 -12.660 1.00 0.00 N ATOM 0 H ARG A 43 6.799 -6.905 -6.317 1.00 0.00 H new ATOM 0 HA ARG A 43 6.082 -4.219 -5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.395 -4.306 -7.238 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.069 -4.119 -7.720 1.00 0.00 H new ATOM 0 HG2 ARG A 43 6.107 -6.609 -8.237 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.379 -6.632 -7.944 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.942 -5.128 -9.801 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.635 -4.701 -9.952 1.00 0.00 H new ATOM 0 HE ARG A 43 5.637 -7.510 -10.209 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.833 -4.867 -11.928 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.808 -5.752 -13.457 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.629 -8.568 -12.251 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.819 -7.834 -13.639 1.00 0.00 H new ATOM 639 N CYS A 44 5.059 -6.422 -3.939 1.00 0.00 N ATOM 640 CA CYS A 44 4.165 -6.952 -2.958 1.00 0.00 C ATOM 641 C CYS A 44 3.175 -7.927 -3.496 1.00 0.00 C ATOM 642 O CYS A 44 2.046 -8.040 -3.018 1.00 0.00 O ATOM 643 CB CYS A 44 3.430 -5.855 -2.169 1.00 0.00 C ATOM 644 SG CYS A 44 4.555 -4.724 -1.301 1.00 0.00 S ATOM 0 H CYS A 44 6.036 -6.625 -3.726 1.00 0.00 H new ATOM 0 HA CYS A 44 4.821 -7.497 -2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.805 -5.281 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.764 -6.322 -1.444 1.00 0.00 H new ATOM 649 N GLN A 45 3.554 -8.671 -4.550 1.00 0.00 N ATOM 650 CA GLN A 45 2.632 -9.436 -5.330 1.00 0.00 C ATOM 651 C GLN A 45 2.360 -10.789 -4.769 1.00 0.00 C ATOM 652 O GLN A 45 1.275 -11.341 -4.946 1.00 0.00 O ATOM 653 CB GLN A 45 3.154 -9.576 -6.771 1.00 0.00 C ATOM 654 CG GLN A 45 2.040 -9.934 -7.756 1.00 0.00 C ATOM 655 CD GLN A 45 2.558 -10.290 -9.143 1.00 0.00 C ATOM 656 OE1 GLN A 45 2.804 -11.447 -9.478 1.00 0.00 O ATOM 657 NE2 GLN A 45 2.696 -9.241 -9.997 1.00 0.00 N ATOM 0 H GLN A 45 4.521 -8.743 -4.867 1.00 0.00 H new ATOM 0 HA GLN A 45 1.689 -8.890 -5.313 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.622 -8.641 -7.079 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.926 -10.345 -6.803 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.471 -10.775 -7.361 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.351 -9.093 -7.837 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.482 -8.295 -9.682 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.014 -9.400 -10.953 1.00 0.00 H new ATOM 666 N TYR A 46 3.342 -11.409 -4.091 1.00 0.00 N ATOM 667 CA TYR A 46 3.244 -12.771 -3.669 1.00 0.00 C ATOM 668 C TYR A 46 2.875 -12.794 -2.227 1.00 0.00 C ATOM 669 O TYR A 46 3.160 -11.859 -1.479 1.00 0.00 O ATOM 670 CB TYR A 46 4.507 -13.610 -3.933 1.00 0.00 C ATOM 671 CG TYR A 46 5.392 -13.100 -5.016 1.00 0.00 C ATOM 672 CD1 TYR A 46 4.950 -12.864 -6.297 1.00 0.00 C ATOM 673 CD2 TYR A 46 6.715 -12.865 -4.724 1.00 0.00 C ATOM 674 CE1 TYR A 46 5.800 -12.356 -7.251 1.00 0.00 C ATOM 675 CE2 TYR A 46 7.578 -12.376 -5.676 1.00 0.00 C ATOM 676 CZ TYR A 46 7.113 -12.097 -6.940 1.00 0.00 C ATOM 677 OH TYR A 46 7.980 -11.528 -7.897 1.00 0.00 O ATOM 0 H TYR A 46 4.219 -10.957 -3.832 1.00 0.00 H new ATOM 0 HA TYR A 46 2.471 -13.244 -4.274 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.085 -13.668 -3.011 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.203 -14.626 -4.183 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.924 -13.080 -6.556 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.083 -13.068 -3.729 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.434 -12.160 -8.248 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.617 -12.212 -5.432 1.00 0.00 H new ATOM 0 HH TYR A 46 8.871 -11.413 -7.504 1.00 0.00 H new ATOM 687 N ARG A 47 2.213 -13.862 -1.746 1.00 0.00 N ATOM 688 CA ARG A 47 1.792 -13.963 -0.383 1.00 0.00 C ATOM 689 C ARG A 47 2.680 -14.887 0.378 1.00 0.00 C ATOM 690 O ARG A 47 3.201 -15.869 -0.146 1.00 0.00 O ATOM 691 CB ARG A 47 0.314 -14.383 -0.318 1.00 0.00 C ATOM 692 CG ARG A 47 -0.293 -14.454 1.085 1.00 0.00 C ATOM 693 CD ARG A 47 -1.788 -14.140 1.163 1.00 0.00 C ATOM 694 NE ARG A 47 -2.510 -15.018 0.200 1.00 0.00 N ATOM 695 CZ ARG A 47 -3.865 -15.000 0.037 1.00 0.00 C ATOM 696 NH1 ARG A 47 -4.685 -14.186 0.764 1.00 0.00 N ATOM 697 NH2 ARG A 47 -4.417 -15.838 -0.888 1.00 0.00 N ATOM 0 H ARG A 47 1.965 -14.671 -2.315 1.00 0.00 H new ATOM 0 HA ARG A 47 1.876 -12.986 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.271 -13.681 -0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.212 -15.361 -0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.126 -15.454 1.486 1.00 0.00 H new ATOM 0 HG3 ARG A 47 0.243 -13.758 1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.157 -14.305 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -1.967 -13.091 0.926 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.963 -15.666 -0.367 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.290 -13.557 1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -5.693 -14.207 0.608 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.820 -16.457 -1.436 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -5.427 -15.846 -1.031 1.00 0.00 H new ATOM 711 N ASP A 48 2.919 -14.579 1.666 1.00 0.00 N ATOM 712 CA ASP A 48 3.723 -15.353 2.561 1.00 0.00 C ATOM 713 C ASP A 48 2.855 -16.359 3.232 1.00 0.00 C ATOM 714 O ASP A 48 1.905 -16.026 3.940 1.00 0.00 O ATOM 715 CB ASP A 48 4.388 -14.379 3.550 1.00 0.00 C ATOM 716 CG ASP A 48 5.683 -14.906 4.151 1.00 0.00 C ATOM 717 OD1 ASP A 48 6.177 -15.992 3.746 1.00 0.00 O ATOM 718 OD2 ASP A 48 6.260 -14.194 5.016 1.00 0.00 O ATOM 0 H ASP A 48 2.530 -13.745 2.106 1.00 0.00 H new ATOM 0 HA ASP A 48 4.510 -15.903 2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.592 -13.438 3.038 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.687 -14.158 4.355 1.00 0.00 H new ATOM 723 N LEU A 49 3.087 -17.656 2.960 1.00 0.00 N ATOM 724 CA LEU A 49 2.136 -18.694 3.210 1.00 0.00 C ATOM 725 C LEU A 49 2.222 -19.370 4.535 1.00 0.00 C ATOM 726 O LEU A 49 1.260 -19.979 5.000 1.00 0.00 O ATOM 727 CB LEU A 49 2.218 -19.768 2.111 1.00 0.00 C ATOM 728 CG LEU A 49 2.123 -19.238 0.670 1.00 0.00 C ATOM 729 CD1 LEU A 49 2.339 -20.374 -0.344 1.00 0.00 C ATOM 730 CD2 LEU A 49 0.781 -18.544 0.380 1.00 0.00 C ATOM 0 H LEU A 49 3.961 -17.992 2.555 1.00 0.00 H new ATOM 0 HA LEU A 49 1.180 -18.170 3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 49 3.159 -20.307 2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.416 -20.489 2.270 1.00 0.00 H new ATOM 0 HG LEU A 49 2.912 -18.494 0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.268 -19.976 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.326 -20.812 -0.195 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.577 -21.140 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.770 -18.190 -0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.034 -19.252 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.655 -17.698 1.056 1.00 0.00 H new ATOM 742 N LYS A 50 3.385 -19.311 5.210 1.00 0.00 N ATOM 743 CA LYS A 50 3.845 -20.299 6.135 1.00 0.00 C ATOM 744 C LYS A 50 3.010 -20.583 7.336 1.00 0.00 C ATOM 745 O LYS A 50 2.976 -21.717 7.811 1.00 0.00 O ATOM 746 CB LYS A 50 5.274 -19.995 6.620 1.00 0.00 C ATOM 747 CG LYS A 50 6.387 -20.188 5.589 1.00 0.00 C ATOM 748 CD LYS A 50 6.426 -19.106 4.507 1.00 0.00 C ATOM 749 CE LYS A 50 7.777 -19.018 3.796 1.00 0.00 C ATOM 750 NZ LYS A 50 7.748 -17.921 2.802 1.00 0.00 N ATOM 0 H LYS A 50 4.037 -18.534 5.104 1.00 0.00 H new ATOM 0 HA LYS A 50 3.786 -21.199 5.524 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.306 -18.963 6.971 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.488 -20.631 7.479 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.347 -20.207 6.105 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.262 -21.160 5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.647 -19.308 3.771 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.196 -18.141 4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 50 8.570 -18.842 4.523 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.001 -19.963 3.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.709 -17.546 2.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.390 -18.284 1.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.124 -17.161 3.141 1.00 0.00 H new ATOM 764 N TRP A 51 2.294 -19.597 7.904 1.00 0.00 N ATOM 765 CA TRP A 51 1.501 -19.817 9.074 1.00 0.00 C ATOM 766 C TRP A 51 0.143 -20.354 8.777 1.00 0.00 C ATOM 767 O TRP A 51 -0.323 -21.301 9.409 1.00 0.00 O ATOM 768 CB TRP A 51 1.451 -18.570 9.973 1.00 0.00 C ATOM 769 CG TRP A 51 0.891 -17.298 9.384 1.00 0.00 C ATOM 770 CD1 TRP A 51 -0.368 -16.784 9.499 1.00 0.00 C ATOM 771 CD2 TRP A 51 1.641 -16.354 8.596 1.00 0.00 C ATOM 772 NE1 TRP A 51 -0.457 -15.592 8.829 1.00 0.00 N ATOM 773 CE2 TRP A 51 0.766 -15.311 8.268 1.00 0.00 C ATOM 774 CE3 TRP A 51 2.944 -16.338 8.181 1.00 0.00 C ATOM 775 CZ2 TRP A 51 1.190 -14.256 7.507 1.00 0.00 C ATOM 776 CZ3 TRP A 51 3.358 -15.273 7.415 1.00 0.00 C ATOM 777 CH2 TRP A 51 2.498 -14.252 7.083 1.00 0.00 C ATOM 0 H TRP A 51 2.264 -18.641 7.550 1.00 0.00 H new ATOM 0 HA TRP A 51 2.007 -20.602 9.636 1.00 0.00 H new ATOM 0 HB2 TRP A 51 0.862 -18.818 10.856 1.00 0.00 H new ATOM 0 HB3 TRP A 51 2.465 -18.363 10.314 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -1.178 -17.250 10.040 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -1.292 -15.010 8.758 1.00 0.00 H new ATOM 0 HE3 TRP A 51 3.624 -17.134 8.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 0.518 -13.451 7.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 4.380 -15.238 7.067 1.00 0.00 H new ATOM 0 HH2 TRP A 51 2.857 -13.432 6.478 1.00 0.00 H new ATOM 788 N TRP A 52 -0.559 -19.762 7.794 1.00 0.00 N ATOM 789 CA TRP A 52 -1.959 -19.937 7.558 1.00 0.00 C ATOM 790 C TRP A 52 -2.327 -21.063 6.655 1.00 0.00 C ATOM 791 O TRP A 52 -3.512 -21.280 6.405 1.00 0.00 O ATOM 792 CB TRP A 52 -2.578 -18.620 7.059 1.00 0.00 C ATOM 793 CG TRP A 52 -2.061 -18.096 5.740 1.00 0.00 C ATOM 794 CD1 TRP A 52 -0.949 -17.347 5.485 1.00 0.00 C ATOM 795 CD2 TRP A 52 -2.685 -18.338 4.465 1.00 0.00 C ATOM 796 NE1 TRP A 52 -0.844 -17.091 4.143 1.00 0.00 N ATOM 797 CE2 TRP A 52 -1.892 -17.707 3.498 1.00 0.00 C ATOM 798 CE3 TRP A 52 -3.802 -19.041 4.106 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -2.221 -17.783 2.173 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -4.120 -19.111 2.770 1.00 0.00 C ATOM 801 CH2 TRP A 52 -3.344 -18.493 1.819 1.00 0.00 C ATOM 0 H TRP A 52 -0.124 -19.125 7.126 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.375 -20.218 8.525 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.656 -18.759 6.973 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.415 -17.856 7.819 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.251 -17.005 6.235 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.112 -16.537 3.697 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -4.416 -19.527 4.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.614 -17.297 1.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -4.996 -19.662 2.462 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.620 -18.566 0.778 1.00 0.00 H new ATOM 812 N GLU A 53 -1.351 -21.803 6.100 1.00 0.00 N ATOM 813 CA GLU A 53 -1.493 -22.790 5.075 1.00 0.00 C ATOM 814 C GLU A 53 -2.171 -24.069 5.430 1.00 0.00 C ATOM 815 O GLU A 53 -1.750 -25.168 5.075 1.00 0.00 O ATOM 816 CB GLU A 53 -0.096 -23.087 4.506 1.00 0.00 C ATOM 817 CG GLU A 53 0.897 -23.613 5.545 1.00 0.00 C ATOM 818 CD GLU A 53 2.097 -24.345 4.960 1.00 0.00 C ATOM 819 OE1 GLU A 53 2.166 -24.579 3.724 1.00 0.00 O ATOM 820 OE2 GLU A 53 2.989 -24.724 5.766 1.00 0.00 O ATOM 0 H GLU A 53 -0.380 -21.701 6.395 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.176 -22.344 4.352 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.189 -23.819 3.704 1.00 0.00 H new ATOM 0 HB3 GLU A 53 0.306 -22.176 4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.255 -22.775 6.143 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.372 -24.286 6.222 1.00 0.00 H new ATOM 827 N LEU A 54 -3.317 -23.971 6.129 1.00 0.00 N ATOM 828 CA LEU A 54 -4.158 -25.042 6.564 1.00 0.00 C ATOM 829 C LEU A 54 -5.162 -25.389 5.474 1.00 0.00 C ATOM 830 O LEU A 54 -5.342 -26.603 5.188 1.00 0.00 O ATOM 831 CB LEU A 54 -4.892 -24.678 7.865 1.00 0.00 C ATOM 832 CG LEU A 54 -4.097 -24.805 9.175 1.00 0.00 C ATOM 833 CD1 LEU A 54 -3.691 -26.258 9.476 1.00 0.00 C ATOM 834 CD2 LEU A 54 -2.870 -23.882 9.267 1.00 0.00 C ATOM 835 OXT LEU A 54 -5.811 -24.489 4.876 1.00 0.00 O ATOM 0 H LEU A 54 -3.684 -23.063 6.413 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.530 -25.910 6.764 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -5.242 -23.649 7.780 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.776 -25.310 7.943 1.00 0.00 H new ATOM 0 HG LEU A 54 -4.796 -24.469 9.941 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.132 -26.293 10.411 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.585 -26.875 9.564 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.067 -26.637 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -2.369 -24.037 10.222 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.181 -24.111 8.454 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -3.190 -22.843 9.190 1.00 0.00 H new TER 847 LEU A 54