USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 262 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0748 K(o=-0.075,f=-0.92) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 133:sc= 1.55 USER MOD Single : A 32 LYS NZ :NH3+ 142:sc= 0.303 (180deg=0.00139) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 4.614 7.779 5.209 1.00 0.00 N ATOM 19 CA CYS A 2 4.065 6.723 4.301 1.00 0.00 C ATOM 20 C CYS A 2 3.322 5.647 5.108 1.00 0.00 C ATOM 21 O CYS A 2 3.498 5.523 6.306 1.00 0.00 O ATOM 22 CB CYS A 2 5.284 6.128 3.585 1.00 0.00 C ATOM 23 SG CYS A 2 6.322 5.226 4.764 1.00 0.00 S ATOM 0 HA CYS A 2 3.343 7.130 3.593 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.957 5.458 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.862 6.923 3.114 1.00 0.00 H new ATOM 28 N LEU A 3 2.497 4.866 4.453 1.00 0.00 N ATOM 29 CA LEU A 3 1.741 3.790 5.167 1.00 0.00 C ATOM 30 C LEU A 3 2.535 2.480 5.116 1.00 0.00 C ATOM 31 O LEU A 3 2.936 2.032 4.058 1.00 0.00 O ATOM 32 CB LEU A 3 0.419 3.645 4.402 1.00 0.00 C ATOM 33 CG LEU A 3 -0.392 4.941 4.507 1.00 0.00 C ATOM 34 CD1 LEU A 3 -1.437 4.982 3.389 1.00 0.00 C ATOM 35 CD2 LEU A 3 -1.098 4.998 5.865 1.00 0.00 C ATOM 0 H LEU A 3 2.314 4.928 3.451 1.00 0.00 H new ATOM 0 HA LEU A 3 1.573 4.029 6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.618 3.415 3.355 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.156 2.813 4.808 1.00 0.00 H new ATOM 0 HG LEU A 3 0.279 5.795 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.014 5.904 3.464 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.936 4.945 2.421 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.106 4.127 3.485 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.674 5.921 5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.768 4.144 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.356 4.971 6.663 1.00 0.00 H new ATOM 47 N GLU A 4 2.771 1.866 6.250 1.00 0.00 N ATOM 48 CA GLU A 4 3.549 0.585 6.268 1.00 0.00 C ATOM 49 C GLU A 4 2.753 -0.544 5.596 1.00 0.00 C ATOM 50 O GLU A 4 1.635 -0.352 5.157 1.00 0.00 O ATOM 51 CB GLU A 4 3.778 0.273 7.752 1.00 0.00 C ATOM 52 CG GLU A 4 5.282 0.206 8.038 1.00 0.00 C ATOM 53 CD GLU A 4 5.617 1.103 9.233 1.00 0.00 C ATOM 54 OE1 GLU A 4 5.851 2.281 9.017 1.00 0.00 O ATOM 55 OE2 GLU A 4 5.635 0.596 10.344 1.00 0.00 O ATOM 0 H GLU A 4 2.459 2.195 7.164 1.00 0.00 H new ATOM 0 HA GLU A 4 4.487 0.673 5.720 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.314 1.041 8.371 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.306 -0.674 8.012 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.577 -0.822 8.248 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.844 0.526 7.161 1.00 0.00 H new ATOM 62 N ILE A 5 3.330 -1.719 5.508 1.00 0.00 N ATOM 63 CA ILE A 5 2.617 -2.869 4.860 1.00 0.00 C ATOM 64 C ILE A 5 1.339 -3.223 5.636 1.00 0.00 C ATOM 65 O ILE A 5 1.254 -3.028 6.835 1.00 0.00 O ATOM 66 CB ILE A 5 3.617 -4.039 4.881 1.00 0.00 C ATOM 67 CG1 ILE A 5 2.989 -5.270 4.213 1.00 0.00 C ATOM 68 CG2 ILE A 5 3.987 -4.390 6.327 1.00 0.00 C ATOM 69 CD1 ILE A 5 2.803 -5.015 2.714 1.00 0.00 C ATOM 0 H ILE A 5 4.264 -1.933 5.857 1.00 0.00 H new ATOM 0 HA ILE A 5 2.304 -2.630 3.844 1.00 0.00 H new ATOM 0 HB ILE A 5 4.514 -3.742 4.338 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.626 -6.141 4.366 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.027 -5.493 4.674 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.695 -5.219 6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.441 -3.523 6.807 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.089 -4.678 6.873 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.357 -5.894 2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.148 -4.156 2.570 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.772 -4.814 2.256 1.00 0.00 H new ATOM 81 N PHE A 6 0.350 -3.742 4.946 1.00 0.00 N ATOM 82 CA PHE A 6 -0.944 -4.125 5.601 1.00 0.00 C ATOM 83 C PHE A 6 -1.530 -2.947 6.394 1.00 0.00 C ATOM 84 O PHE A 6 -2.085 -3.121 7.464 1.00 0.00 O ATOM 85 CB PHE A 6 -0.600 -5.300 6.527 1.00 0.00 C ATOM 86 CG PHE A 6 -0.475 -6.566 5.709 1.00 0.00 C ATOM 87 CD1 PHE A 6 -1.581 -7.056 5.002 1.00 0.00 C ATOM 88 CD2 PHE A 6 0.747 -7.246 5.653 1.00 0.00 C ATOM 89 CE1 PHE A 6 -1.464 -8.226 4.242 1.00 0.00 C ATOM 90 CE2 PHE A 6 0.864 -8.416 4.893 1.00 0.00 C ATOM 91 CZ PHE A 6 -0.241 -8.905 4.187 1.00 0.00 C ATOM 0 H PHE A 6 0.385 -3.919 3.942 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.702 -4.401 4.868 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.333 -5.101 7.054 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.374 -5.419 7.285 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.524 -6.531 5.043 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.600 -6.868 6.196 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.317 -8.605 3.698 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.807 -8.941 4.852 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.150 -9.807 3.599 1.00 0.00 H new ATOM 101 N LYS A 7 -1.419 -1.752 5.868 1.00 0.00 N ATOM 102 CA LYS A 7 -1.977 -0.561 6.579 1.00 0.00 C ATOM 103 C LYS A 7 -3.140 0.033 5.776 1.00 0.00 C ATOM 104 O LYS A 7 -3.063 0.170 4.570 1.00 0.00 O ATOM 105 CB LYS A 7 -0.820 0.436 6.670 1.00 0.00 C ATOM 106 CG LYS A 7 -1.047 1.374 7.859 1.00 0.00 C ATOM 107 CD LYS A 7 -0.689 0.652 9.161 1.00 0.00 C ATOM 108 CE LYS A 7 0.820 0.756 9.405 1.00 0.00 C ATOM 109 NZ LYS A 7 1.141 -0.348 10.355 1.00 0.00 N ATOM 0 H LYS A 7 -0.966 -1.550 4.977 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.366 -0.815 7.565 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.124 -0.096 6.788 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.749 1.012 5.747 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.437 2.270 7.749 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.087 1.698 7.886 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.234 1.093 9.996 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.987 -0.395 9.103 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.377 0.649 8.474 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.085 1.726 9.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.159 -0.338 10.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.602 -0.217 11.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.886 -1.260 9.926 1.00 0.00 H new ATOM 123 N ALA A 8 -4.214 0.375 6.445 1.00 0.00 N ATOM 124 CA ALA A 8 -5.409 0.956 5.748 1.00 0.00 C ATOM 125 C ALA A 8 -4.988 2.035 4.742 1.00 0.00 C ATOM 126 O ALA A 8 -4.458 3.069 5.106 1.00 0.00 O ATOM 127 CB ALA A 8 -6.264 1.565 6.863 1.00 0.00 C ATOM 0 H ALA A 8 -4.317 0.276 7.455 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.952 0.200 5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.160 2.012 6.432 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.551 0.785 7.569 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.691 2.332 7.383 1.00 0.00 H new ATOM 133 N CYS A 9 -5.223 1.792 3.477 1.00 0.00 N ATOM 134 CA CYS A 9 -4.847 2.786 2.428 1.00 0.00 C ATOM 135 C CYS A 9 -6.047 3.057 1.513 1.00 0.00 C ATOM 136 O CYS A 9 -6.799 2.160 1.179 1.00 0.00 O ATOM 137 CB CYS A 9 -3.706 2.128 1.646 1.00 0.00 C ATOM 138 SG CYS A 9 -3.129 3.255 0.354 1.00 0.00 S ATOM 0 H CYS A 9 -5.662 0.942 3.125 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.545 3.744 2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.886 1.880 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.048 1.193 1.202 1.00 0.00 H new ATOM 143 N ASN A 10 -6.231 4.289 1.111 1.00 0.00 N ATOM 144 CA ASN A 10 -7.386 4.628 0.220 1.00 0.00 C ATOM 145 C ASN A 10 -7.041 4.314 -1.242 1.00 0.00 C ATOM 146 O ASN A 10 -5.881 4.254 -1.603 1.00 0.00 O ATOM 147 CB ASN A 10 -7.611 6.133 0.405 1.00 0.00 C ATOM 148 CG ASN A 10 -7.836 6.447 1.888 1.00 0.00 C ATOM 149 OD1 ASN A 10 -7.096 7.210 2.476 1.00 0.00 O ATOM 150 ND2 ASN A 10 -8.832 5.886 2.520 1.00 0.00 N ATOM 0 H ASN A 10 -5.632 5.076 1.360 1.00 0.00 H new ATOM 0 HA ASN A 10 -8.276 4.051 0.469 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -6.749 6.687 0.033 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.473 6.455 -0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.988 6.089 3.507 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.453 5.245 2.026 1.00 0.00 H new ATOM 157 N PRO A 11 -8.065 4.130 -2.041 1.00 0.00 N ATOM 158 CA PRO A 11 -7.863 3.824 -3.484 1.00 0.00 C ATOM 159 C PRO A 11 -7.297 5.046 -4.221 1.00 0.00 C ATOM 160 O PRO A 11 -6.432 4.922 -5.066 1.00 0.00 O ATOM 161 CB PRO A 11 -9.267 3.479 -3.978 1.00 0.00 C ATOM 162 CG PRO A 11 -10.191 4.166 -3.024 1.00 0.00 C ATOM 163 CD PRO A 11 -9.492 4.194 -1.690 1.00 0.00 C ATOM 0 HA PRO A 11 -7.150 3.018 -3.656 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.423 3.827 -4.999 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.431 2.401 -3.980 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.417 5.177 -3.364 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.140 3.634 -2.953 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -9.727 5.102 -1.134 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.789 3.352 -1.065 1.00 0.00 H new ATOM 171 N SER A 12 -7.774 6.223 -3.897 1.00 0.00 N ATOM 172 CA SER A 12 -7.261 7.457 -4.566 1.00 0.00 C ATOM 173 C SER A 12 -6.047 8.008 -3.805 1.00 0.00 C ATOM 174 O SER A 12 -5.153 8.590 -4.389 1.00 0.00 O ATOM 175 CB SER A 12 -8.424 8.451 -4.516 1.00 0.00 C ATOM 176 OG SER A 12 -8.330 9.340 -5.622 1.00 0.00 O ATOM 0 H SER A 12 -8.498 6.382 -3.196 1.00 0.00 H new ATOM 0 HA SER A 12 -6.934 7.266 -5.588 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.374 7.918 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.399 9.011 -3.581 1.00 0.00 H new ATOM 0 HG SER A 12 -9.074 9.977 -5.594 1.00 0.00 H new ATOM 182 N ASN A 13 -6.010 7.828 -2.505 1.00 0.00 N ATOM 183 CA ASN A 13 -4.857 8.339 -1.704 1.00 0.00 C ATOM 184 C ASN A 13 -3.797 7.242 -1.536 1.00 0.00 C ATOM 185 O ASN A 13 -3.730 6.576 -0.518 1.00 0.00 O ATOM 186 CB ASN A 13 -5.454 8.735 -0.349 1.00 0.00 C ATOM 187 CG ASN A 13 -4.998 10.149 0.015 1.00 0.00 C ATOM 188 OD1 ASN A 13 -4.098 10.323 0.812 1.00 0.00 O ATOM 189 ND2 ASN A 13 -5.585 11.174 -0.541 1.00 0.00 N ATOM 0 H ASN A 13 -6.731 7.348 -1.966 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.361 9.181 -2.186 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.542 8.692 -0.393 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.138 8.030 0.420 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.288 12.121 -0.306 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.341 11.028 -1.210 1.00 0.00 H new ATOM 196 N ASP A 14 -2.963 7.057 -2.528 1.00 0.00 N ATOM 197 CA ASP A 14 -1.897 6.013 -2.434 1.00 0.00 C ATOM 198 C ASP A 14 -0.657 6.608 -1.755 1.00 0.00 C ATOM 199 O ASP A 14 0.005 7.472 -2.303 1.00 0.00 O ATOM 200 CB ASP A 14 -1.603 5.611 -3.889 1.00 0.00 C ATOM 201 CG ASP A 14 -0.205 4.988 -3.999 1.00 0.00 C ATOM 202 OD1 ASP A 14 -0.003 3.922 -3.441 1.00 0.00 O ATOM 203 OD2 ASP A 14 0.639 5.590 -4.643 1.00 0.00 O ATOM 0 H ASP A 14 -2.974 7.585 -3.401 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.197 5.149 -1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.353 4.900 -4.235 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.670 6.486 -4.536 1.00 0.00 H new ATOM 208 N GLN A 15 -0.345 6.161 -0.564 1.00 0.00 N ATOM 209 CA GLN A 15 0.847 6.709 0.154 1.00 0.00 C ATOM 210 C GLN A 15 1.613 5.594 0.881 1.00 0.00 C ATOM 211 O GLN A 15 2.165 5.807 1.942 1.00 0.00 O ATOM 212 CB GLN A 15 0.271 7.715 1.158 1.00 0.00 C ATOM 213 CG GLN A 15 0.351 9.130 0.574 1.00 0.00 C ATOM 214 CD GLN A 15 1.775 9.675 0.727 1.00 0.00 C ATOM 215 OE1 GLN A 15 2.412 9.471 1.742 1.00 0.00 O ATOM 216 NE2 GLN A 15 2.305 10.368 -0.245 1.00 0.00 N ATOM 0 H GLN A 15 -0.863 5.442 -0.059 1.00 0.00 H new ATOM 0 HA GLN A 15 1.559 7.170 -0.531 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.765 7.463 1.386 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.825 7.666 2.095 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.069 9.115 -0.479 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.356 9.784 1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.772 10.540 -1.098 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.251 10.737 -0.151 1.00 0.00 H new ATOM 225 N CYS A 16 1.664 4.410 0.315 1.00 0.00 N ATOM 226 CA CYS A 16 2.410 3.292 0.981 1.00 0.00 C ATOM 227 C CYS A 16 3.917 3.591 0.985 1.00 0.00 C ATOM 228 O CYS A 16 4.403 4.379 0.194 1.00 0.00 O ATOM 229 CB CYS A 16 2.112 2.043 0.146 1.00 0.00 C ATOM 230 SG CYS A 16 0.389 1.539 0.394 1.00 0.00 S ATOM 0 H CYS A 16 1.224 4.170 -0.574 1.00 0.00 H new ATOM 0 HA CYS A 16 2.106 3.161 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.293 2.248 -0.909 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.783 1.233 0.433 1.00 0.00 H new ATOM 235 N CYS A 17 4.656 2.973 1.874 1.00 0.00 N ATOM 236 CA CYS A 17 6.131 3.228 1.935 1.00 0.00 C ATOM 237 C CYS A 17 6.837 2.565 0.746 1.00 0.00 C ATOM 238 O CYS A 17 6.946 1.354 0.671 1.00 0.00 O ATOM 239 CB CYS A 17 6.603 2.608 3.256 1.00 0.00 C ATOM 240 SG CYS A 17 5.672 3.317 4.639 1.00 0.00 S ATOM 0 H CYS A 17 4.303 2.304 2.559 1.00 0.00 H new ATOM 0 HA CYS A 17 6.360 4.293 1.887 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.465 1.527 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.669 2.790 3.393 1.00 0.00 H new ATOM 245 N LYS A 18 7.323 3.354 -0.181 1.00 0.00 N ATOM 246 CA LYS A 18 8.032 2.779 -1.369 1.00 0.00 C ATOM 247 C LYS A 18 9.368 2.152 -0.943 1.00 0.00 C ATOM 248 O LYS A 18 9.845 1.222 -1.565 1.00 0.00 O ATOM 249 CB LYS A 18 8.265 3.963 -2.313 1.00 0.00 C ATOM 250 CG LYS A 18 7.302 3.868 -3.500 1.00 0.00 C ATOM 251 CD LYS A 18 7.169 5.240 -4.167 1.00 0.00 C ATOM 252 CE LYS A 18 5.937 5.963 -3.612 1.00 0.00 C ATOM 253 NZ LYS A 18 5.597 6.999 -4.631 1.00 0.00 N ATOM 0 H LYS A 18 7.260 4.372 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 18 7.453 1.989 -1.848 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.111 4.902 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.296 3.962 -2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.668 3.137 -4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.326 3.521 -3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.065 5.833 -3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.079 5.124 -5.247 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.108 5.271 -3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.150 6.418 -2.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.762 7.534 -4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.401 7.649 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.391 6.537 -5.540 1.00 0.00 H new ATOM 267 N SER A 19 9.969 2.648 0.116 1.00 0.00 N ATOM 268 CA SER A 19 11.270 2.074 0.590 1.00 0.00 C ATOM 269 C SER A 19 11.107 0.584 0.924 1.00 0.00 C ATOM 270 O SER A 19 12.007 -0.207 0.714 1.00 0.00 O ATOM 271 CB SER A 19 11.625 2.869 1.848 1.00 0.00 C ATOM 272 OG SER A 19 12.293 4.067 1.473 1.00 0.00 O ATOM 0 H SER A 19 9.613 3.426 0.672 1.00 0.00 H new ATOM 0 HA SER A 19 12.049 2.145 -0.169 1.00 0.00 H new ATOM 0 HB2 SER A 19 10.722 3.104 2.411 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.262 2.273 2.501 1.00 0.00 H new ATOM 0 HG SER A 19 12.521 4.580 2.276 1.00 0.00 H new ATOM 278 N SER A 20 9.959 0.196 1.431 1.00 0.00 N ATOM 279 CA SER A 20 9.728 -1.244 1.767 1.00 0.00 C ATOM 280 C SER A 20 9.023 -1.964 0.603 1.00 0.00 C ATOM 281 O SER A 20 8.444 -3.020 0.782 1.00 0.00 O ATOM 282 CB SER A 20 8.832 -1.223 3.010 1.00 0.00 C ATOM 283 OG SER A 20 9.628 -0.962 4.159 1.00 0.00 O ATOM 0 H SER A 20 9.173 0.816 1.626 1.00 0.00 H new ATOM 0 HA SER A 20 10.661 -1.778 1.945 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.063 -0.458 2.905 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.319 -2.178 3.118 1.00 0.00 H new ATOM 0 HG SER A 20 9.057 -0.946 4.956 1.00 0.00 H new ATOM 289 N LYS A 21 9.073 -1.400 -0.587 1.00 0.00 N ATOM 290 CA LYS A 21 8.414 -2.033 -1.775 1.00 0.00 C ATOM 291 C LYS A 21 6.932 -2.320 -1.487 1.00 0.00 C ATOM 292 O LYS A 21 6.462 -3.432 -1.641 1.00 0.00 O ATOM 293 CB LYS A 21 9.192 -3.332 -2.029 1.00 0.00 C ATOM 294 CG LYS A 21 9.538 -3.441 -3.518 1.00 0.00 C ATOM 295 CD LYS A 21 10.890 -2.766 -3.782 1.00 0.00 C ATOM 296 CE LYS A 21 11.876 -3.786 -4.363 1.00 0.00 C ATOM 297 NZ LYS A 21 12.390 -4.547 -3.188 1.00 0.00 N ATOM 0 H LYS A 21 9.548 -0.519 -0.784 1.00 0.00 H new ATOM 0 HA LYS A 21 8.433 -1.379 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.104 -3.345 -1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.596 -4.191 -1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.578 -4.488 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.761 -2.968 -4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.762 -1.935 -4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.286 -2.351 -2.855 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.384 -4.448 -5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.687 -3.290 -4.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.071 -5.264 -3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.860 -3.893 -2.530 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.597 -5.015 -2.704 1.00 0.00 H new ATOM 311 N LEU A 22 6.194 -1.319 -1.070 1.00 0.00 N ATOM 312 CA LEU A 22 4.744 -1.527 -0.770 1.00 0.00 C ATOM 313 C LEU A 22 3.879 -0.725 -1.744 1.00 0.00 C ATOM 314 O LEU A 22 4.211 0.387 -2.114 1.00 0.00 O ATOM 315 CB LEU A 22 4.548 -1.022 0.661 1.00 0.00 C ATOM 316 CG LEU A 22 5.472 -1.792 1.606 1.00 0.00 C ATOM 317 CD1 LEU A 22 5.342 -1.227 3.020 1.00 0.00 C ATOM 318 CD2 LEU A 22 5.084 -3.273 1.609 1.00 0.00 C ATOM 0 H LEU A 22 6.534 -0.368 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 22 4.453 -2.572 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.764 0.045 0.714 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.509 -1.153 0.965 1.00 0.00 H new ATOM 0 HG LEU A 22 6.503 -1.689 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.001 -1.776 3.693 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.622 -0.173 3.018 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.311 -1.328 3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.743 -3.820 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.053 -3.378 1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.180 -3.676 0.601 1.00 0.00 H new ATOM 330 N VAL A 23 2.769 -1.282 -2.157 1.00 0.00 N ATOM 331 CA VAL A 23 1.869 -0.557 -3.109 1.00 0.00 C ATOM 332 C VAL A 23 0.423 -0.575 -2.597 1.00 0.00 C ATOM 333 O VAL A 23 -0.075 -1.591 -2.150 1.00 0.00 O ATOM 334 CB VAL A 23 1.983 -1.307 -4.449 1.00 0.00 C ATOM 335 CG1 VAL A 23 3.427 -1.245 -4.956 1.00 0.00 C ATOM 336 CG2 VAL A 23 1.570 -2.775 -4.275 1.00 0.00 C ATOM 0 H VAL A 23 2.446 -2.208 -1.877 1.00 0.00 H new ATOM 0 HA VAL A 23 2.154 0.490 -3.215 1.00 0.00 H new ATOM 0 HB VAL A 23 1.319 -0.832 -5.171 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.503 -1.777 -5.904 1.00 0.00 H new ATOM 0 HG12 VAL A 23 3.718 -0.204 -5.099 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.089 -1.709 -4.225 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.656 -3.293 -5.230 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.222 -3.252 -3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.538 -2.824 -3.927 1.00 0.00 H new ATOM 346 N CYS A 24 -0.255 0.544 -2.664 1.00 0.00 N ATOM 347 CA CYS A 24 -1.672 0.599 -2.187 1.00 0.00 C ATOM 348 C CYS A 24 -2.571 -0.200 -3.137 1.00 0.00 C ATOM 349 O CYS A 24 -2.784 0.185 -4.272 1.00 0.00 O ATOM 350 CB CYS A 24 -2.048 2.082 -2.212 1.00 0.00 C ATOM 351 SG CYS A 24 -3.628 2.321 -1.364 1.00 0.00 S ATOM 0 H CYS A 24 0.112 1.423 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.792 0.171 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.271 2.673 -1.728 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.120 2.432 -3.242 1.00 0.00 H new ATOM 356 N SER A 25 -3.093 -1.310 -2.681 1.00 0.00 N ATOM 357 CA SER A 25 -3.974 -2.139 -3.559 1.00 0.00 C ATOM 358 C SER A 25 -5.439 -1.993 -3.132 1.00 0.00 C ATOM 359 O SER A 25 -5.783 -2.191 -1.982 1.00 0.00 O ATOM 360 CB SER A 25 -3.490 -3.579 -3.367 1.00 0.00 C ATOM 361 OG SER A 25 -3.854 -4.353 -4.503 1.00 0.00 O ATOM 0 H SER A 25 -2.948 -1.678 -1.741 1.00 0.00 H new ATOM 0 HA SER A 25 -3.921 -1.833 -4.604 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.408 -3.596 -3.232 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.930 -4.006 -2.466 1.00 0.00 H new ATOM 0 HG SER A 25 -3.544 -5.275 -4.384 1.00 0.00 H new ATOM 367 N ARG A 26 -6.299 -1.649 -4.058 1.00 0.00 N ATOM 368 CA ARG A 26 -7.752 -1.487 -3.733 1.00 0.00 C ATOM 369 C ARG A 26 -8.371 -2.844 -3.361 1.00 0.00 C ATOM 370 O ARG A 26 -9.243 -2.924 -2.516 1.00 0.00 O ATOM 371 CB ARG A 26 -8.381 -0.944 -5.020 1.00 0.00 C ATOM 372 CG ARG A 26 -9.820 -0.494 -4.750 1.00 0.00 C ATOM 373 CD ARG A 26 -10.295 0.423 -5.885 1.00 0.00 C ATOM 374 NE ARG A 26 -10.470 -0.472 -7.067 1.00 0.00 N ATOM 375 CZ ARG A 26 -9.937 -0.150 -8.217 1.00 0.00 C ATOM 376 NH1 ARG A 26 -8.695 -0.467 -8.473 1.00 0.00 N ATOM 377 NH2 ARG A 26 -10.647 0.488 -9.113 1.00 0.00 N ATOM 0 H ARG A 26 -6.056 -1.472 -5.033 1.00 0.00 H new ATOM 0 HA ARG A 26 -7.915 -0.824 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.794 -0.106 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -8.371 -1.713 -5.792 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.475 -1.362 -4.672 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.874 0.032 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.230 0.919 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.565 1.206 -6.089 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.006 -1.335 -6.978 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.142 -0.965 -7.776 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.279 -0.216 -9.370 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.617 0.734 -8.914 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.230 0.739 -10.010 1.00 0.00 H new ATOM 391 N LYS A 27 -7.922 -3.908 -3.987 1.00 0.00 N ATOM 392 CA LYS A 27 -8.472 -5.266 -3.678 1.00 0.00 C ATOM 393 C LYS A 27 -8.264 -5.598 -2.193 1.00 0.00 C ATOM 394 O LYS A 27 -9.178 -6.023 -1.512 1.00 0.00 O ATOM 395 CB LYS A 27 -7.670 -6.229 -4.562 1.00 0.00 C ATOM 396 CG LYS A 27 -8.179 -7.664 -4.373 1.00 0.00 C ATOM 397 CD LYS A 27 -7.953 -8.462 -5.660 1.00 0.00 C ATOM 398 CE LYS A 27 -6.450 -8.653 -5.889 1.00 0.00 C ATOM 399 NZ LYS A 27 -6.348 -9.541 -7.081 1.00 0.00 N ATOM 0 H LYS A 27 -7.195 -3.892 -4.702 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.543 -5.332 -3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.762 -5.937 -5.608 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.612 -6.173 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.658 -8.139 -3.542 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.239 -7.654 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.447 -9.431 -5.590 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.397 -7.939 -6.507 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.954 -7.699 -6.065 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.973 -9.105 -5.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.346 -9.717 -7.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.823 -10.445 -6.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.804 -9.082 -7.896 1.00 0.00 H new ATOM 413 N THR A 28 -7.069 -5.398 -1.692 1.00 0.00 N ATOM 414 CA THR A 28 -6.794 -5.693 -0.246 1.00 0.00 C ATOM 415 C THR A 28 -7.202 -4.494 0.627 1.00 0.00 C ATOM 416 O THR A 28 -7.394 -4.629 1.819 1.00 0.00 O ATOM 417 CB THR A 28 -5.277 -5.952 -0.142 1.00 0.00 C ATOM 418 OG1 THR A 28 -4.569 -4.716 -0.108 1.00 0.00 O ATOM 419 CG2 THR A 28 -4.796 -6.785 -1.337 1.00 0.00 C ATOM 0 H THR A 28 -6.271 -5.044 -2.220 1.00 0.00 H new ATOM 0 HA THR A 28 -7.364 -6.554 0.104 1.00 0.00 H new ATOM 0 HB THR A 28 -5.083 -6.503 0.778 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.912 -4.735 0.619 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.724 -6.960 -1.250 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.320 -7.741 -1.349 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.002 -6.247 -2.262 1.00 0.00 H new ATOM 427 N ARG A 29 -7.333 -3.326 0.031 1.00 0.00 N ATOM 428 CA ARG A 29 -7.731 -2.092 0.786 1.00 0.00 C ATOM 429 C ARG A 29 -6.599 -1.597 1.706 1.00 0.00 C ATOM 430 O ARG A 29 -6.831 -0.824 2.617 1.00 0.00 O ATOM 431 CB ARG A 29 -8.972 -2.474 1.602 1.00 0.00 C ATOM 432 CG ARG A 29 -9.924 -1.276 1.663 1.00 0.00 C ATOM 433 CD ARG A 29 -11.376 -1.764 1.601 1.00 0.00 C ATOM 434 NE ARG A 29 -11.680 -2.285 2.967 1.00 0.00 N ATOM 435 CZ ARG A 29 -11.582 -1.501 4.013 1.00 0.00 C ATOM 436 NH1 ARG A 29 -12.308 -0.415 4.091 1.00 0.00 N ATOM 437 NH2 ARG A 29 -10.754 -1.806 4.980 1.00 0.00 N ATOM 0 H ARG A 29 -7.177 -3.176 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.940 -1.271 0.101 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.472 -3.328 1.146 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.682 -2.774 2.609 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.758 -0.714 2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.723 -0.597 0.834 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.052 -0.952 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.497 -2.543 0.848 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.966 -3.257 3.087 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.952 -0.177 3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -12.230 0.193 4.906 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.187 -2.652 4.918 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.676 -1.198 5.795 1.00 0.00 H new ATOM 451 N TRP A 30 -5.376 -2.011 1.463 1.00 0.00 N ATOM 452 CA TRP A 30 -4.236 -1.537 2.312 1.00 0.00 C ATOM 453 C TRP A 30 -2.908 -1.670 1.553 1.00 0.00 C ATOM 454 O TRP A 30 -2.875 -2.097 0.414 1.00 0.00 O ATOM 455 CB TRP A 30 -4.245 -2.413 3.578 1.00 0.00 C ATOM 456 CG TRP A 30 -4.130 -3.873 3.243 1.00 0.00 C ATOM 457 CD1 TRP A 30 -3.158 -4.438 2.484 1.00 0.00 C ATOM 458 CD2 TRP A 30 -4.994 -4.963 3.673 1.00 0.00 C ATOM 459 NE1 TRP A 30 -3.383 -5.800 2.412 1.00 0.00 N ATOM 460 CE2 TRP A 30 -4.503 -6.172 3.129 1.00 0.00 C ATOM 461 CE3 TRP A 30 -6.152 -5.015 4.469 1.00 0.00 C ATOM 462 CZ2 TRP A 30 -5.136 -7.392 3.369 1.00 0.00 C ATOM 463 CZ3 TRP A 30 -6.791 -6.241 4.714 1.00 0.00 C ATOM 464 CH2 TRP A 30 -6.285 -7.427 4.165 1.00 0.00 C ATOM 0 H TRP A 30 -5.119 -2.655 0.715 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.343 -0.484 2.571 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.419 -2.122 4.228 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.166 -2.239 4.135 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.342 -3.910 2.013 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -2.794 -6.451 1.893 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -6.552 -4.107 4.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -4.741 -8.303 2.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.678 -6.270 5.329 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -6.782 -8.367 4.356 1.00 0.00 H new ATOM 475 N CYS A 31 -1.813 -1.303 2.176 1.00 0.00 N ATOM 476 CA CYS A 31 -0.486 -1.405 1.488 1.00 0.00 C ATOM 477 C CYS A 31 -0.105 -2.876 1.282 1.00 0.00 C ATOM 478 O CYS A 31 -0.106 -3.663 2.209 1.00 0.00 O ATOM 479 CB CYS A 31 0.513 -0.718 2.421 1.00 0.00 C ATOM 480 SG CYS A 31 0.272 1.076 2.358 1.00 0.00 S ATOM 0 H CYS A 31 -1.780 -0.938 3.128 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.503 -0.939 0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.379 -1.077 3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.532 -0.968 2.126 1.00 0.00 H new ATOM 485 N LYS A 32 0.213 -3.250 0.070 1.00 0.00 N ATOM 486 CA LYS A 32 0.586 -4.668 -0.211 1.00 0.00 C ATOM 487 C LYS A 32 2.034 -4.758 -0.702 1.00 0.00 C ATOM 488 O LYS A 32 2.541 -3.855 -1.337 1.00 0.00 O ATOM 489 CB LYS A 32 -0.378 -5.117 -1.312 1.00 0.00 C ATOM 490 CG LYS A 32 -0.840 -6.548 -1.037 1.00 0.00 C ATOM 491 CD LYS A 32 0.069 -7.537 -1.773 1.00 0.00 C ATOM 492 CE LYS A 32 -0.714 -8.211 -2.904 1.00 0.00 C ATOM 493 NZ LYS A 32 0.121 -9.376 -3.318 1.00 0.00 N ATOM 0 H LYS A 32 0.230 -2.631 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 32 0.517 -5.293 0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.238 -4.448 -1.352 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.113 -5.063 -2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.818 -6.748 0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.872 -6.676 -1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.937 -7.017 -2.178 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.443 -8.289 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.698 -8.533 -2.564 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.873 -7.525 -3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.496 -10.182 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.680 -9.122 -4.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.762 -9.637 -2.542 1.00 0.00 H new ATOM 507 N TYR A 33 2.697 -5.850 -0.419 1.00 0.00 N ATOM 508 CA TYR A 33 4.111 -6.012 -0.876 1.00 0.00 C ATOM 509 C TYR A 33 4.151 -6.227 -2.395 1.00 0.00 C ATOM 510 O TYR A 33 3.246 -6.800 -2.973 1.00 0.00 O ATOM 511 CB TYR A 33 4.645 -7.245 -0.128 1.00 0.00 C ATOM 512 CG TYR A 33 4.051 -8.517 -0.703 1.00 0.00 C ATOM 513 CD1 TYR A 33 2.852 -9.028 -0.190 1.00 0.00 C ATOM 514 CD2 TYR A 33 4.707 -9.188 -1.743 1.00 0.00 C ATOM 515 CE1 TYR A 33 2.308 -10.205 -0.719 1.00 0.00 C ATOM 516 CE2 TYR A 33 4.164 -10.366 -2.271 1.00 0.00 C ATOM 517 CZ TYR A 33 2.965 -10.875 -1.758 1.00 0.00 C ATOM 518 OH TYR A 33 2.432 -12.039 -2.274 1.00 0.00 O ATOM 0 H TYR A 33 2.320 -6.637 0.109 1.00 0.00 H new ATOM 0 HA TYR A 33 4.717 -5.130 -0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.732 -7.279 -0.202 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.399 -7.169 0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.347 -8.514 0.614 1.00 0.00 H new ATOM 0 HD2 TYR A 33 5.633 -8.796 -2.138 1.00 0.00 H new ATOM 0 HE1 TYR A 33 1.381 -10.596 -0.325 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.670 -10.882 -3.074 1.00 0.00 H new ATOM 0 HH TYR A 33 3.011 -12.375 -2.989 1.00 0.00 H new ATOM 528 N GLN A 34 5.191 -5.770 -3.045 1.00 0.00 N ATOM 529 CA GLN A 34 5.286 -5.949 -4.528 1.00 0.00 C ATOM 530 C GLN A 34 5.478 -7.431 -4.877 1.00 0.00 C ATOM 531 O GLN A 34 6.294 -8.115 -4.286 1.00 0.00 O ATOM 532 CB GLN A 34 6.509 -5.132 -4.960 1.00 0.00 C ATOM 533 CG GLN A 34 6.053 -3.930 -5.792 1.00 0.00 C ATOM 534 CD GLN A 34 6.679 -4.001 -7.188 1.00 0.00 C ATOM 535 OE1 GLN A 34 6.007 -4.311 -8.152 1.00 0.00 O ATOM 536 NE2 GLN A 34 7.947 -3.724 -7.340 1.00 0.00 N ATOM 0 H GLN A 34 5.977 -5.282 -2.616 1.00 0.00 H new ATOM 0 HA GLN A 34 4.380 -5.619 -5.036 1.00 0.00 H new ATOM 0 HB2 GLN A 34 7.061 -4.793 -4.083 1.00 0.00 H new ATOM 0 HB3 GLN A 34 7.188 -5.754 -5.543 1.00 0.00 H new ATOM 0 HG2 GLN A 34 4.966 -3.921 -5.870 1.00 0.00 H new ATOM 0 HG3 GLN A 34 6.344 -3.003 -5.299 1.00 0.00 H new ATOM 0 HE21 GLN A 34 8.513 -3.464 -6.532 1.00 0.00 H new ATOM 0 HE22 GLN A 34 8.371 -3.768 -8.267 1.00 0.00 H new