USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 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 ALA N :NH3+ -105:sc= 0.11 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 16 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.066) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 30 MET CE :methyl 157:sc= -0.0973 (180deg=-0.635) USER MOD Single : A 32 THR OG1 : rot 81:sc= 0.0238 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.298 10.222 15.171 1.00 0.00 N ATOM 2 CA ALA A 1 -10.981 10.455 14.540 1.00 0.00 C ATOM 3 C ALA A 1 -10.999 11.771 13.754 1.00 0.00 C ATOM 4 O ALA A 1 -12.073 12.176 13.318 1.00 0.00 O ATOM 5 CB ALA A 1 -10.596 9.266 13.655 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.233 10.416 16.191 1.00 0.00 H new ATOM 0 H2 ALA A 1 -13.005 10.854 14.743 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.583 9.233 15.024 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.220 10.543 15.316 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.624 9.452 13.198 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -10.544 8.362 14.262 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -11.346 9.136 12.874 1.00 0.00 H new ATOM 13 N PRO A 2 -9.850 12.460 13.602 1.00 0.00 N ATOM 14 CA PRO A 2 -9.743 13.695 12.829 1.00 0.00 C ATOM 15 C PRO A 2 -9.804 13.413 11.324 1.00 0.00 C ATOM 16 O PRO A 2 -8.973 12.679 10.791 1.00 0.00 O ATOM 17 CB PRO A 2 -8.419 14.334 13.240 1.00 0.00 C ATOM 18 CG PRO A 2 -7.560 13.168 13.735 1.00 0.00 C ATOM 19 CD PRO A 2 -8.542 12.060 14.110 1.00 0.00 C ATOM 0 HA PRO A 2 -10.575 14.369 13.032 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.948 14.844 12.400 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.565 15.078 14.023 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.870 12.834 12.960 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.957 13.463 14.593 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.234 11.109 13.676 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.574 11.922 15.191 1.00 0.00 H new ATOM 27 N LEU A 3 -10.803 13.997 10.652 1.00 0.00 N ATOM 28 CA LEU A 3 -10.998 13.923 9.208 1.00 0.00 C ATOM 29 C LEU A 3 -11.934 15.055 8.784 1.00 0.00 C ATOM 30 O LEU A 3 -13.075 15.092 9.242 1.00 0.00 O ATOM 31 CB LEU A 3 -11.578 12.540 8.849 1.00 0.00 C ATOM 32 CG LEU A 3 -11.705 12.264 7.343 1.00 0.00 C ATOM 33 CD1 LEU A 3 -10.334 12.239 6.661 1.00 0.00 C ATOM 34 CD2 LEU A 3 -12.389 10.908 7.142 1.00 0.00 C ATOM 0 H LEU A 3 -11.520 14.552 11.119 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.053 14.040 8.678 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.946 11.771 9.293 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.563 12.446 9.305 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.294 13.064 6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.461 12.041 5.597 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.843 13.203 6.795 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -9.721 11.455 7.105 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.484 10.703 6.076 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.791 10.126 7.610 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.379 10.929 7.597 1.00 0.00 H new ATOM 46 N GLU A 4 -11.456 15.998 7.969 1.00 0.00 N ATOM 47 CA GLU A 4 -12.274 17.104 7.454 1.00 0.00 C ATOM 48 C GLU A 4 -13.341 16.573 6.470 1.00 0.00 C ATOM 49 O GLU A 4 -12.978 16.087 5.396 1.00 0.00 O ATOM 50 CB GLU A 4 -11.357 18.175 6.818 1.00 0.00 C ATOM 51 CG GLU A 4 -11.306 19.474 7.652 1.00 0.00 C ATOM 52 CD GLU A 4 -9.875 20.033 7.783 1.00 0.00 C ATOM 53 OE1 GLU A 4 -9.245 20.294 6.738 1.00 0.00 O ATOM 54 OE2 GLU A 4 -9.428 20.187 8.946 1.00 0.00 O ATOM 0 H GLU A 4 -10.489 16.018 7.645 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.814 17.579 8.273 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.349 17.772 6.715 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.713 18.405 5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -11.946 20.225 7.189 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.710 19.281 8.646 1.00 0.00 H new ATOM 61 N PRO A 5 -14.652 16.636 6.805 1.00 0.00 N ATOM 62 CA PRO A 5 -15.722 16.134 5.935 1.00 0.00 C ATOM 63 C PRO A 5 -16.001 17.020 4.712 1.00 0.00 C ATOM 64 O PRO A 5 -16.817 16.680 3.857 1.00 0.00 O ATOM 65 CB PRO A 5 -16.956 16.001 6.834 1.00 0.00 C ATOM 66 CG PRO A 5 -16.711 16.952 8.005 1.00 0.00 C ATOM 67 CD PRO A 5 -15.211 17.219 8.021 1.00 0.00 C ATOM 0 HA PRO A 5 -15.427 15.181 5.496 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -17.865 16.268 6.295 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -17.081 14.975 7.181 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -17.271 17.879 7.879 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -17.038 16.507 8.945 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -15.012 18.290 8.060 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.752 16.777 8.905 1.00 0.00 H new ATOM 75 N VAL A 6 -15.318 18.162 4.635 1.00 0.00 N ATOM 76 CA VAL A 6 -15.358 19.161 3.567 1.00 0.00 C ATOM 77 C VAL A 6 -14.117 20.056 3.690 1.00 0.00 C ATOM 78 O VAL A 6 -13.484 20.062 4.743 1.00 0.00 O ATOM 79 CB VAL A 6 -16.672 19.958 3.669 1.00 0.00 C ATOM 80 CG1 VAL A 6 -16.672 21.035 4.772 1.00 0.00 C ATOM 81 CG2 VAL A 6 -17.070 20.569 2.322 1.00 0.00 C ATOM 0 H VAL A 6 -14.672 18.434 5.376 1.00 0.00 H new ATOM 0 HA VAL A 6 -15.339 18.692 2.583 1.00 0.00 H new ATOM 0 HB VAL A 6 -17.423 19.224 3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -17.633 21.550 4.777 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -16.508 20.564 5.741 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -15.876 21.754 4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -18.002 21.123 2.435 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -16.285 21.245 1.983 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -17.207 19.775 1.588 1.00 0.00 H new ATOM 91 N TYR A 7 -13.810 20.852 2.655 1.00 0.00 N ATOM 92 CA TYR A 7 -12.752 21.870 2.672 1.00 0.00 C ATOM 93 C TYR A 7 -11.390 21.319 3.158 1.00 0.00 C ATOM 94 O TYR A 7 -10.976 21.601 4.281 1.00 0.00 O ATOM 95 CB TYR A 7 -13.247 23.110 3.463 1.00 0.00 C ATOM 96 CG TYR A 7 -13.370 24.366 2.627 1.00 0.00 C ATOM 97 CD1 TYR A 7 -14.489 24.538 1.785 1.00 0.00 C ATOM 98 CD2 TYR A 7 -12.393 25.374 2.717 1.00 0.00 C ATOM 99 CE1 TYR A 7 -14.614 25.707 1.010 1.00 0.00 C ATOM 100 CE2 TYR A 7 -12.526 26.553 1.960 1.00 0.00 C ATOM 101 CZ TYR A 7 -13.634 26.721 1.101 1.00 0.00 C ATOM 102 OH TYR A 7 -13.741 27.859 0.362 1.00 0.00 O ATOM 0 H TYR A 7 -14.302 20.804 1.763 1.00 0.00 H new ATOM 0 HA TYR A 7 -12.551 22.186 1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -14.218 22.883 3.904 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -12.559 23.300 4.287 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -15.250 23.773 1.735 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -11.541 25.243 3.367 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -15.458 25.828 0.347 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -11.780 27.330 2.036 1.00 0.00 H new ATOM 0 HH TYR A 7 -12.979 28.445 0.552 1.00 0.00 H new ATOM 112 N PRO A 8 -10.636 20.580 2.313 1.00 0.00 N ATOM 113 CA PRO A 8 -9.338 19.993 2.687 1.00 0.00 C ATOM 114 C PRO A 8 -8.210 21.031 2.865 1.00 0.00 C ATOM 115 O PRO A 8 -7.073 20.673 3.172 1.00 0.00 O ATOM 116 CB PRO A 8 -9.012 18.982 1.586 1.00 0.00 C ATOM 117 CG PRO A 8 -9.787 19.463 0.358 1.00 0.00 C ATOM 118 CD PRO A 8 -10.920 20.324 0.902 1.00 0.00 C ATOM 0 HA PRO A 8 -9.410 19.524 3.668 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.941 18.948 1.387 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.315 17.975 1.873 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.145 20.036 -0.311 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.175 18.621 -0.216 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.990 21.260 0.349 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.877 19.815 0.789 1.00 0.00 H new ATOM 126 N GLY A 9 -8.505 22.318 2.639 1.00 0.00 N ATOM 127 CA GLY A 9 -7.601 23.452 2.824 1.00 0.00 C ATOM 128 C GLY A 9 -6.786 23.746 1.572 1.00 0.00 C ATOM 129 O GLY A 9 -6.819 24.861 1.056 1.00 0.00 O ATOM 0 H GLY A 9 -9.425 22.606 2.306 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.179 24.335 3.095 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.926 23.245 3.655 1.00 0.00 H new ATOM 133 N ASP A 10 -6.086 22.727 1.058 1.00 0.00 N ATOM 134 CA ASP A 10 -5.340 22.775 -0.203 1.00 0.00 C ATOM 135 C ASP A 10 -5.980 21.851 -1.259 1.00 0.00 C ATOM 136 O ASP A 10 -6.890 21.087 -0.955 1.00 0.00 O ATOM 137 CB ASP A 10 -3.860 22.427 0.071 1.00 0.00 C ATOM 138 CG ASP A 10 -2.896 23.178 -0.845 1.00 0.00 C ATOM 139 OD1 ASP A 10 -3.120 23.150 -2.081 1.00 0.00 O ATOM 140 OD2 ASP A 10 -1.914 23.742 -0.319 1.00 0.00 O ATOM 0 H ASP A 10 -6.022 21.821 1.522 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.380 23.782 -0.618 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.623 22.660 1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.714 21.354 -0.057 1.00 0.00 H new ATOM 145 N ASN A 11 -5.488 21.907 -2.504 1.00 0.00 N ATOM 146 CA ASN A 11 -5.919 21.070 -3.630 1.00 0.00 C ATOM 147 C ASN A 11 -5.717 19.576 -3.328 1.00 0.00 C ATOM 148 O ASN A 11 -6.645 18.844 -3.014 1.00 0.00 O ATOM 149 CB ASN A 11 -5.160 21.499 -4.902 1.00 0.00 C ATOM 150 CG ASN A 11 -5.760 22.716 -5.590 1.00 0.00 C ATOM 151 OD1 ASN A 11 -6.936 22.763 -5.918 1.00 0.00 O ATOM 152 ND2 ASN A 11 -4.960 23.723 -5.870 1.00 0.00 N ATOM 0 H ASN A 11 -4.750 22.562 -2.764 1.00 0.00 H new ATOM 0 HA ASN A 11 -6.987 21.214 -3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.124 21.714 -4.641 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.146 20.666 -5.604 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.322 24.541 -6.360 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.978 23.685 -5.597 1.00 0.00 H new ATOM 159 N ALA A 12 -4.475 19.134 -3.450 1.00 0.00 N ATOM 160 CA ALA A 12 -4.016 17.771 -3.216 1.00 0.00 C ATOM 161 C ALA A 12 -2.630 17.843 -2.571 1.00 0.00 C ATOM 162 O ALA A 12 -1.610 17.899 -3.260 1.00 0.00 O ATOM 163 CB ALA A 12 -4.053 16.973 -4.527 1.00 0.00 C ATOM 0 H ALA A 12 -3.715 19.753 -3.732 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.672 17.235 -2.529 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.708 15.955 -4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.074 16.947 -4.909 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.403 17.449 -5.261 1.00 0.00 H new ATOM 169 N THR A 13 -2.611 17.900 -1.235 1.00 0.00 N ATOM 170 CA THR A 13 -1.384 17.935 -0.433 1.00 0.00 C ATOM 171 C THR A 13 -0.470 16.738 -0.759 1.00 0.00 C ATOM 172 O THR A 13 -0.952 15.599 -0.853 1.00 0.00 O ATOM 173 CB THR A 13 -1.687 18.013 1.062 1.00 0.00 C ATOM 174 OG1 THR A 13 -0.516 17.927 1.839 1.00 0.00 O ATOM 175 CG2 THR A 13 -2.588 16.893 1.577 1.00 0.00 C ATOM 0 H THR A 13 -3.461 17.923 -0.672 1.00 0.00 H new ATOM 0 HA THR A 13 -0.847 18.845 -0.700 1.00 0.00 H new ATOM 0 HB THR A 13 -2.188 18.976 1.164 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.749 17.982 2.789 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.754 17.022 2.647 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.544 16.926 1.055 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.110 15.930 1.398 1.00 0.00 H new ATOM 183 N PRO A 14 0.854 16.959 -0.886 1.00 0.00 N ATOM 184 CA PRO A 14 1.787 15.894 -1.239 1.00 0.00 C ATOM 185 C PRO A 14 1.845 14.806 -0.153 1.00 0.00 C ATOM 186 O PRO A 14 2.193 13.666 -0.456 1.00 0.00 O ATOM 187 CB PRO A 14 3.128 16.587 -1.491 1.00 0.00 C ATOM 188 CG PRO A 14 3.049 17.942 -0.797 1.00 0.00 C ATOM 189 CD PRO A 14 1.552 18.209 -0.598 1.00 0.00 C ATOM 0 HA PRO A 14 1.474 15.352 -2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.952 15.995 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.308 16.708 -2.559 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.576 17.926 0.157 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.510 18.722 -1.403 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.351 18.537 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.210 19.003 -1.262 1.00 0.00 H new ATOM 197 N GLU A 15 1.423 15.115 1.075 1.00 0.00 N ATOM 198 CA GLU A 15 1.380 14.174 2.194 1.00 0.00 C ATOM 199 C GLU A 15 0.135 13.275 2.184 1.00 0.00 C ATOM 200 O GLU A 15 0.114 12.246 2.858 1.00 0.00 O ATOM 201 CB GLU A 15 1.480 14.947 3.529 1.00 0.00 C ATOM 202 CG GLU A 15 2.638 14.390 4.366 1.00 0.00 C ATOM 203 CD GLU A 15 2.696 14.984 5.775 1.00 0.00 C ATOM 204 OE1 GLU A 15 2.982 16.196 5.873 1.00 0.00 O ATOM 205 OE2 GLU A 15 2.487 14.194 6.727 1.00 0.00 O ATOM 0 H GLU A 15 1.094 16.048 1.324 1.00 0.00 H new ATOM 0 HA GLU A 15 2.236 13.508 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.637 16.008 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.545 14.859 4.082 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.539 13.307 4.438 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.579 14.591 3.854 1.00 0.00 H new ATOM 212 N GLN A 16 -0.880 13.618 1.383 1.00 0.00 N ATOM 213 CA GLN A 16 -2.072 12.798 1.181 1.00 0.00 C ATOM 214 C GLN A 16 -1.966 11.992 -0.115 1.00 0.00 C ATOM 215 O GLN A 16 -2.379 10.831 -0.146 1.00 0.00 O ATOM 216 CB GLN A 16 -3.317 13.691 1.184 1.00 0.00 C ATOM 217 CG GLN A 16 -4.650 12.934 1.193 1.00 0.00 C ATOM 218 CD GLN A 16 -4.833 12.174 2.499 1.00 0.00 C ATOM 219 OE1 GLN A 16 -5.371 12.690 3.475 1.00 0.00 O ATOM 220 NE2 GLN A 16 -4.372 10.946 2.582 1.00 0.00 N ATOM 0 H GLN A 16 -0.893 14.488 0.850 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.156 12.083 2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.279 14.341 2.058 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.287 14.335 0.305 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.473 13.636 1.058 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.684 12.238 0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.924 10.514 1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.462 10.425 3.455 1.00 0.00 H new ATOM 229 N MET A 17 -1.373 12.583 -1.159 1.00 0.00 N ATOM 230 CA MET A 17 -1.171 11.959 -2.463 1.00 0.00 C ATOM 231 C MET A 17 -0.164 10.810 -2.378 1.00 0.00 C ATOM 232 O MET A 17 -0.448 9.715 -2.870 1.00 0.00 O ATOM 233 CB MET A 17 -0.710 13.031 -3.466 1.00 0.00 C ATOM 234 CG MET A 17 -1.774 13.331 -4.525 1.00 0.00 C ATOM 235 SD MET A 17 -1.618 12.346 -6.034 1.00 0.00 S ATOM 236 CE MET A 17 -2.871 13.161 -7.057 1.00 0.00 C ATOM 0 H MET A 17 -1.012 13.536 -1.114 1.00 0.00 H new ATOM 0 HA MET A 17 -2.113 11.530 -2.805 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.467 13.948 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.204 12.697 -3.957 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.760 13.159 -4.092 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.721 14.388 -4.787 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.913 12.679 -8.034 1.00 0.00 H new ATOM 0 HE2 MET A 17 -3.844 13.083 -6.572 1.00 0.00 H new ATOM 0 HE3 MET A 17 -2.611 14.212 -7.182 1.00 0.00 H new ATOM 245 N ALA A 18 0.961 11.020 -1.676 1.00 0.00 N ATOM 246 CA ALA A 18 1.919 9.944 -1.440 1.00 0.00 C ATOM 247 C ALA A 18 1.312 8.810 -0.601 1.00 0.00 C ATOM 248 O ALA A 18 1.755 7.662 -0.716 1.00 0.00 O ATOM 249 CB ALA A 18 3.175 10.524 -0.781 1.00 0.00 C ATOM 0 H ALA A 18 1.222 11.918 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 18 2.192 9.501 -2.398 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.894 9.725 -0.602 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.619 11.271 -1.439 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.906 10.989 0.167 1.00 0.00 H new ATOM 255 N ARG A 19 0.278 9.112 0.187 1.00 0.00 N ATOM 256 CA ARG A 19 -0.439 8.131 1.010 1.00 0.00 C ATOM 257 C ARG A 19 -1.448 7.330 0.203 1.00 0.00 C ATOM 258 O ARG A 19 -1.431 6.110 0.301 1.00 0.00 O ATOM 259 CB ARG A 19 -1.091 8.799 2.219 1.00 0.00 C ATOM 260 CG ARG A 19 -1.225 7.800 3.389 1.00 0.00 C ATOM 261 CD ARG A 19 -0.806 8.444 4.717 1.00 0.00 C ATOM 262 NE ARG A 19 -0.326 7.439 5.682 1.00 0.00 N ATOM 263 CZ ARG A 19 0.179 7.689 6.884 1.00 0.00 C ATOM 264 NH1 ARG A 19 0.235 8.911 7.363 1.00 0.00 N ATOM 265 NH2 ARG A 19 0.638 6.708 7.627 1.00 0.00 N ATOM 0 H ARG A 19 -0.092 10.059 0.274 1.00 0.00 H new ATOM 0 HA ARG A 19 0.300 7.420 1.379 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.495 9.656 2.533 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.075 9.179 1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.256 7.453 3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.607 6.924 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.021 9.177 4.534 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.652 8.983 5.143 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.387 6.461 5.400 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.114 9.693 6.808 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.628 9.078 8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.607 5.749 7.281 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.025 6.905 8.550 1.00 0.00 H new ATOM 279 N TYR A 20 -2.277 7.988 -0.614 1.00 0.00 N ATOM 280 CA TYR A 20 -3.248 7.368 -1.516 1.00 0.00 C ATOM 281 C TYR A 20 -2.576 6.287 -2.386 1.00 0.00 C ATOM 282 O TYR A 20 -3.067 5.160 -2.464 1.00 0.00 O ATOM 283 CB TYR A 20 -3.871 8.470 -2.390 1.00 0.00 C ATOM 284 CG TYR A 20 -5.246 8.956 -1.935 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.411 9.546 -0.668 1.00 0.00 C ATOM 286 CD2 TYR A 20 -6.355 8.834 -2.798 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.663 10.007 -0.265 1.00 0.00 C ATOM 288 CE2 TYR A 20 -7.617 9.301 -2.394 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.773 9.885 -1.129 1.00 0.00 C ATOM 290 OH TYR A 20 -9.011 10.294 -0.732 1.00 0.00 O ATOM 0 H TYR A 20 -2.289 9.007 -0.666 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.028 6.875 -0.936 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.191 9.322 -2.414 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.953 8.099 -3.412 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.564 9.642 -0.005 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.234 8.381 -3.771 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.784 10.458 0.709 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.465 9.210 -3.056 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.655 10.136 -1.454 1.00 0.00 H new ATOM 300 N TYR A 21 -1.431 6.627 -2.983 1.00 0.00 N ATOM 301 CA TYR A 21 -0.656 5.726 -3.834 1.00 0.00 C ATOM 302 C TYR A 21 -0.047 4.545 -3.055 1.00 0.00 C ATOM 303 O TYR A 21 -0.121 3.395 -3.492 1.00 0.00 O ATOM 304 CB TYR A 21 0.430 6.558 -4.525 1.00 0.00 C ATOM 305 CG TYR A 21 0.850 6.006 -5.863 1.00 0.00 C ATOM 306 CD1 TYR A 21 0.002 6.182 -6.974 1.00 0.00 C ATOM 307 CD2 TYR A 21 2.086 5.344 -6.014 1.00 0.00 C ATOM 308 CE1 TYR A 21 0.395 5.716 -8.241 1.00 0.00 C ATOM 309 CE2 TYR A 21 2.491 4.889 -7.287 1.00 0.00 C ATOM 310 CZ TYR A 21 1.646 5.084 -8.405 1.00 0.00 C ATOM 311 OH TYR A 21 2.033 4.695 -9.651 1.00 0.00 O ATOM 0 H TYR A 21 -1.011 7.551 -2.886 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.319 5.272 -4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.066 7.577 -4.659 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.302 6.615 -3.874 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.951 6.675 -6.852 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.722 5.185 -5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.261 5.842 -9.090 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.443 4.393 -7.407 1.00 0.00 H new ATOM 0 HH TYR A 21 2.918 4.276 -9.603 1.00 0.00 H new ATOM 321 N SER A 22 0.520 4.816 -1.870 1.00 0.00 N ATOM 322 CA SER A 22 1.061 3.778 -0.980 1.00 0.00 C ATOM 323 C SER A 22 -0.038 2.840 -0.487 1.00 0.00 C ATOM 324 O SER A 22 0.119 1.621 -0.483 1.00 0.00 O ATOM 325 CB SER A 22 1.779 4.412 0.221 1.00 0.00 C ATOM 326 OG SER A 22 3.165 4.162 0.178 1.00 0.00 O ATOM 0 H SER A 22 0.616 5.762 -1.501 1.00 0.00 H new ATOM 0 HA SER A 22 1.778 3.195 -1.558 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.601 5.487 0.228 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.364 4.014 1.147 1.00 0.00 H new ATOM 0 HG SER A 22 3.597 4.578 0.953 1.00 0.00 H new ATOM 332 N ALA A 23 -1.184 3.414 -0.094 1.00 0.00 N ATOM 333 CA ALA A 23 -2.368 2.685 0.319 1.00 0.00 C ATOM 334 C ALA A 23 -2.874 1.786 -0.800 1.00 0.00 C ATOM 335 O ALA A 23 -3.123 0.622 -0.526 1.00 0.00 O ATOM 336 CB ALA A 23 -3.459 3.658 0.792 1.00 0.00 C ATOM 0 H ALA A 23 -1.305 4.426 -0.057 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.101 2.043 1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.341 3.095 1.098 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.088 4.238 1.636 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.724 4.332 -0.023 1.00 0.00 H new ATOM 342 N LEU A 24 -2.933 2.259 -2.057 1.00 0.00 N ATOM 343 CA LEU A 24 -3.223 1.430 -3.229 1.00 0.00 C ATOM 344 C LEU A 24 -2.274 0.221 -3.288 1.00 0.00 C ATOM 345 O LEU A 24 -2.741 -0.911 -3.400 1.00 0.00 O ATOM 346 CB LEU A 24 -3.185 2.330 -4.485 1.00 0.00 C ATOM 347 CG LEU A 24 -2.829 1.624 -5.807 1.00 0.00 C ATOM 348 CD1 LEU A 24 -3.962 0.714 -6.292 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.479 2.637 -6.902 1.00 0.00 C ATOM 0 H LEU A 24 -2.778 3.241 -2.285 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.222 0.999 -3.169 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.160 2.803 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.462 3.128 -4.315 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.955 1.005 -5.603 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.670 0.236 -7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.162 -0.050 -5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.862 1.308 -6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.232 2.107 -7.822 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.332 3.292 -7.078 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.623 3.233 -6.586 1.00 0.00 H new ATOM 361 N ARG A 25 -0.960 0.439 -3.174 1.00 0.00 N ATOM 362 CA ARG A 25 0.020 -0.654 -3.203 1.00 0.00 C ATOM 363 C ARG A 25 -0.230 -1.681 -2.096 1.00 0.00 C ATOM 364 O ARG A 25 -0.303 -2.884 -2.369 1.00 0.00 O ATOM 365 CB ARG A 25 1.453 -0.083 -3.143 1.00 0.00 C ATOM 366 CG ARG A 25 2.301 -0.558 -4.325 1.00 0.00 C ATOM 367 CD ARG A 25 2.528 -2.079 -4.314 1.00 0.00 C ATOM 368 NE ARG A 25 3.963 -2.413 -4.320 1.00 0.00 N ATOM 369 CZ ARG A 25 4.500 -3.599 -4.566 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.763 -4.647 -4.856 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.803 -3.741 -4.516 1.00 0.00 N ATOM 0 H ARG A 25 -0.548 1.365 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.098 -1.188 -4.146 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.411 1.006 -3.140 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.927 -0.387 -2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.811 -0.274 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.265 -0.050 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.057 -2.511 -3.431 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.046 -2.526 -5.184 1.00 0.00 H new ATOM 0 HE ARG A 25 4.610 -1.652 -4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.747 -4.561 -4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.206 -5.547 -5.041 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.395 -2.942 -4.289 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.224 -4.651 -4.704 1.00 0.00 H new ATOM 385 N ARG A 26 -0.383 -1.210 -0.852 1.00 0.00 N ATOM 386 CA ARG A 26 -0.671 -2.066 0.305 1.00 0.00 C ATOM 387 C ARG A 26 -2.030 -2.778 0.175 1.00 0.00 C ATOM 388 O ARG A 26 -2.137 -3.955 0.515 1.00 0.00 O ATOM 389 CB ARG A 26 -0.589 -1.242 1.607 1.00 0.00 C ATOM 390 CG ARG A 26 0.013 -2.099 2.731 1.00 0.00 C ATOM 391 CD ARG A 26 -0.305 -1.533 4.122 1.00 0.00 C ATOM 392 NE ARG A 26 0.035 -2.504 5.180 1.00 0.00 N ATOM 393 CZ ARG A 26 -0.136 -2.355 6.483 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.589 -1.231 6.999 1.00 0.00 N ATOM 395 NH2 ARG A 26 0.130 -3.343 7.307 1.00 0.00 N ATOM 0 H ARG A 26 -0.310 -0.220 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 26 0.086 -2.849 0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.023 -0.354 1.448 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.583 -0.898 1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.372 -3.116 2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.094 -2.158 2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.252 -0.610 4.279 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.364 -1.280 4.182 1.00 0.00 H new ATOM 0 HE ARG A 26 0.446 -3.385 4.873 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.818 -0.446 6.389 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.711 -1.146 8.008 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.471 -4.233 6.943 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.004 -3.220 8.311 1.00 0.00 H new ATOM 409 N TYR A 27 -3.033 -2.090 -0.371 1.00 0.00 N ATOM 410 CA TYR A 27 -4.375 -2.586 -0.659 1.00 0.00 C ATOM 411 C TYR A 27 -4.351 -3.742 -1.658 1.00 0.00 C ATOM 412 O TYR A 27 -4.947 -4.782 -1.392 1.00 0.00 O ATOM 413 CB TYR A 27 -5.238 -1.414 -1.162 1.00 0.00 C ATOM 414 CG TYR A 27 -6.675 -1.745 -1.503 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.528 -2.217 -0.492 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.166 -1.535 -2.809 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.870 -2.506 -0.785 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.517 -1.811 -3.104 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.367 -2.312 -2.091 1.00 0.00 C ATOM 420 OH TYR A 27 -10.661 -2.640 -2.356 1.00 0.00 O ATOM 0 H TYR A 27 -2.921 -1.112 -0.640 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.812 -2.988 0.255 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.237 -0.635 -0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.763 -0.994 -2.048 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.152 -2.358 0.510 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.508 -1.164 -3.581 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.523 -2.878 -0.009 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -8.901 -1.641 -4.099 1.00 0.00 H new ATOM 0 HH TYR A 27 -10.861 -2.450 -3.297 1.00 0.00 H new ATOM 430 N ILE A 28 -3.612 -3.612 -2.768 1.00 0.00 N ATOM 431 CA ILE A 28 -3.409 -4.707 -3.728 1.00 0.00 C ATOM 432 C ILE A 28 -2.756 -5.931 -3.072 1.00 0.00 C ATOM 433 O ILE A 28 -3.211 -7.058 -3.291 1.00 0.00 O ATOM 434 CB ILE A 28 -2.599 -4.218 -4.952 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.395 -3.219 -5.820 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.105 -5.377 -5.835 1.00 0.00 C ATOM 437 CD1 ILE A 28 -4.808 -3.662 -6.240 1.00 0.00 C ATOM 0 H ILE A 28 -3.138 -2.746 -3.026 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.391 -5.026 -4.078 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.731 -3.707 -4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.478 -2.280 -5.273 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -2.818 -3.012 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.543 -4.977 -6.679 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.462 -6.033 -5.248 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.960 -5.943 -6.204 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.269 -2.881 -6.845 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.743 -4.581 -6.822 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -5.414 -3.837 -5.351 1.00 0.00 H new ATOM 448 N ASN A 29 -1.721 -5.724 -2.245 1.00 0.00 N ATOM 449 CA ASN A 29 -1.121 -6.813 -1.473 1.00 0.00 C ATOM 450 C ASN A 29 -2.172 -7.481 -0.574 1.00 0.00 C ATOM 451 O ASN A 29 -2.351 -8.695 -0.639 1.00 0.00 O ATOM 452 CB ASN A 29 0.087 -6.289 -0.679 1.00 0.00 C ATOM 453 CG ASN A 29 0.999 -7.422 -0.218 1.00 0.00 C ATOM 454 OD1 ASN A 29 0.633 -8.256 0.596 1.00 0.00 O ATOM 455 ND2 ASN A 29 2.221 -7.472 -0.703 1.00 0.00 N ATOM 0 H ASN A 29 -1.286 -4.814 -2.096 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.756 -7.583 -2.153 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.655 -5.595 -1.298 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.264 -5.729 0.188 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.861 -8.206 -0.399 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.529 -6.777 -1.383 1.00 0.00 H new ATOM 462 N MET A 30 -2.920 -6.682 0.197 1.00 0.00 N ATOM 463 CA MET A 30 -3.984 -7.159 1.083 1.00 0.00 C ATOM 464 C MET A 30 -5.093 -7.924 0.334 1.00 0.00 C ATOM 465 O MET A 30 -5.584 -8.936 0.834 1.00 0.00 O ATOM 466 CB MET A 30 -4.569 -5.974 1.872 1.00 0.00 C ATOM 467 CG MET A 30 -5.316 -6.471 3.112 1.00 0.00 C ATOM 468 SD MET A 30 -6.517 -5.304 3.817 1.00 0.00 S ATOM 469 CE MET A 30 -7.706 -5.219 2.447 1.00 0.00 C ATOM 0 H MET A 30 -2.799 -5.669 0.222 1.00 0.00 H new ATOM 0 HA MET A 30 -3.538 -7.875 1.774 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.768 -5.297 2.170 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.247 -5.405 1.236 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.838 -7.393 2.856 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.584 -6.722 3.880 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.677 -4.900 2.827 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.354 -4.504 1.704 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.802 -6.203 1.987 1.00 0.00 H new ATOM 478 N LEU A 31 -5.474 -7.483 -0.870 1.00 0.00 N ATOM 479 CA LEU A 31 -6.409 -8.170 -1.760 1.00 0.00 C ATOM 480 C LEU A 31 -5.880 -9.528 -2.262 1.00 0.00 C ATOM 481 O LEU A 31 -6.677 -10.383 -2.644 1.00 0.00 O ATOM 482 CB LEU A 31 -6.672 -7.254 -2.963 1.00 0.00 C ATOM 483 CG LEU A 31 -7.697 -6.137 -2.684 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.668 -5.160 -3.856 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.117 -6.696 -2.517 1.00 0.00 C ATOM 0 H LEU A 31 -5.127 -6.608 -1.262 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.319 -8.378 -1.198 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.731 -6.801 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.026 -7.859 -3.798 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.430 -5.639 -1.752 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.387 -4.360 -3.680 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.668 -4.736 -3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.928 -5.686 -4.775 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.810 -5.877 -2.322 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.414 -7.213 -3.429 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.137 -7.395 -1.681 1.00 0.00 H new ATOM 497 N THR A 32 -4.563 -9.738 -2.211 1.00 0.00 N ATOM 498 CA THR A 32 -3.876 -10.992 -2.554 1.00 0.00 C ATOM 499 C THR A 32 -3.292 -11.631 -1.280 1.00 0.00 C ATOM 500 O THR A 32 -2.221 -12.248 -1.308 1.00 0.00 O ATOM 501 CB THR A 32 -2.826 -10.744 -3.657 1.00 0.00 C ATOM 502 OG1 THR A 32 -3.421 -9.997 -4.699 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.261 -12.032 -4.286 1.00 0.00 C ATOM 0 H THR A 32 -3.914 -9.008 -1.917 1.00 0.00 H new ATOM 0 HA THR A 32 -4.585 -11.709 -2.968 1.00 0.00 H new ATOM 0 HB THR A 32 -2.002 -10.219 -3.174 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.435 -9.048 -4.455 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.530 -11.773 -5.052 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.780 -12.633 -3.514 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.072 -12.603 -4.738 1.00 0.00 H new ATOM 511 N ARG A 33 -3.992 -11.481 -0.148 1.00 0.00 N ATOM 512 CA ARG A 33 -3.640 -12.123 1.123 1.00 0.00 C ATOM 513 C ARG A 33 -3.542 -13.656 0.997 1.00 0.00 C ATOM 514 O ARG A 33 -4.165 -14.252 0.112 1.00 0.00 O ATOM 515 CB ARG A 33 -4.649 -11.734 2.216 1.00 0.00 C ATOM 516 CG ARG A 33 -4.056 -10.703 3.192 1.00 0.00 C ATOM 517 CD ARG A 33 -4.954 -10.475 4.406 1.00 0.00 C ATOM 518 NE ARG A 33 -4.283 -10.850 5.667 1.00 0.00 N ATOM 519 CZ ARG A 33 -4.197 -12.060 6.215 1.00 0.00 C ATOM 520 NH1 ARG A 33 -4.749 -13.120 5.674 1.00 0.00 N ATOM 521 NH2 ARG A 33 -3.557 -12.225 7.348 1.00 0.00 N ATOM 0 H ARG A 33 -4.830 -10.902 -0.090 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.651 -11.762 1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.547 -11.324 1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.952 -12.625 2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.076 -11.043 3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.905 -9.757 2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.247 -9.426 4.449 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.869 -11.057 4.295 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.832 -10.092 6.179 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.268 -13.035 4.800 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.659 -14.029 6.127 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.124 -11.425 7.810 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.492 -13.153 7.767 1.00 0.00 H new ATOM 535 N PRO A 34 -2.827 -14.321 1.927 1.00 0.00 N ATOM 536 CA PRO A 34 -2.700 -15.771 1.946 1.00 0.00 C ATOM 537 C PRO A 34 -4.029 -16.423 2.340 1.00 0.00 C ATOM 538 O PRO A 34 -4.324 -16.599 3.524 1.00 0.00 O ATOM 539 CB PRO A 34 -1.542 -16.081 2.906 1.00 0.00 C ATOM 540 CG PRO A 34 -1.463 -14.863 3.835 1.00 0.00 C ATOM 541 CD PRO A 34 -2.128 -13.729 3.060 1.00 0.00 C ATOM 0 HA PRO A 34 -2.473 -16.187 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.729 -16.996 3.469 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.607 -16.226 2.364 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.978 -15.052 4.777 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.429 -14.620 4.080 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.825 -13.186 3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.383 -13.011 2.718 1.00 0.00 H new ATOM 549 N ARG A 35 -4.846 -16.760 1.332 1.00 0.00 N ATOM 550 CA ARG A 35 -6.164 -17.385 1.509 1.00 0.00 C ATOM 551 C ARG A 35 -6.396 -18.537 0.525 1.00 0.00 C ATOM 552 O ARG A 35 -7.395 -18.561 -0.183 1.00 0.00 O ATOM 553 CB ARG A 35 -7.256 -16.299 1.452 1.00 0.00 C ATOM 554 CG ARG A 35 -8.531 -16.737 2.206 1.00 0.00 C ATOM 555 CD ARG A 35 -9.106 -15.600 3.067 1.00 0.00 C ATOM 556 NE ARG A 35 -9.667 -14.512 2.245 1.00 0.00 N ATOM 557 CZ ARG A 35 -10.183 -13.371 2.691 1.00 0.00 C ATOM 558 NH1 ARG A 35 -10.163 -13.064 3.966 1.00 0.00 N ATOM 559 NH2 ARG A 35 -10.717 -12.515 1.853 1.00 0.00 N ATOM 0 H ARG A 35 -4.605 -16.603 0.353 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.210 -17.851 2.493 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.875 -15.375 1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.503 -16.084 0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.283 -17.065 1.488 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.302 -17.593 2.841 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.883 -15.998 3.720 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.322 -15.201 3.710 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.658 -14.648 1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.745 -13.707 4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.565 -12.182 4.285 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.738 -12.724 0.855 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.112 -11.641 2.200 1.00 0.00 H new ATOM 573 N TYR A 36 -5.474 -19.505 0.527 1.00 0.00 N ATOM 574 CA TYR A 36 -5.530 -20.738 -0.262 1.00 0.00 C ATOM 575 C TYR A 36 -5.647 -20.484 -1.780 1.00 0.00 C ATOM 576 O TYR A 36 -6.657 -20.716 -2.428 1.00 0.00 O ATOM 577 CB TYR A 36 -6.620 -21.666 0.287 1.00 0.00 C ATOM 578 CG TYR A 36 -6.435 -22.086 1.739 1.00 0.00 C ATOM 579 CD1 TYR A 36 -6.917 -21.284 2.788 1.00 0.00 C ATOM 580 CD2 TYR A 36 -5.775 -23.299 2.030 1.00 0.00 C ATOM 581 CE1 TYR A 36 -6.745 -21.685 4.131 1.00 0.00 C ATOM 582 CE2 TYR A 36 -5.614 -23.714 3.365 1.00 0.00 C ATOM 583 CZ TYR A 36 -6.093 -22.910 4.418 1.00 0.00 C ATOM 584 OH TYR A 36 -5.946 -23.331 5.705 1.00 0.00 O ATOM 0 H TYR A 36 -4.634 -19.448 1.103 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.574 -21.250 -0.151 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.584 -21.167 0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.660 -22.562 -0.333 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.422 -20.356 2.565 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.392 -23.910 1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.108 -21.062 4.935 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.122 -24.651 3.583 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.477 -24.191 5.716 1.00 0.00 H new HETATM 594 N NH2 A 37 -4.577 -20.019 -2.401 1.00 0.00 N TER 597 NH2 A 37