USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 257 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 8 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.396) USER MOD Single : A 10 ASN :FLIP amide:sc= -1.06 F(o=-2.1,f=-1.1) USER MOD Single : A 12 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= -1.01 (180deg=-1.01) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0505) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.233 K(o=-0.23,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -6.887 7.821 1.932 1.00 0.00 N ATOM 11 CA CYS A 2 -7.807 6.932 2.635 1.00 0.00 C ATOM 12 C CYS A 2 -7.049 5.973 3.551 1.00 0.00 C ATOM 13 O CYS A 2 -7.378 5.842 4.730 1.00 0.00 O ATOM 14 CB CYS A 2 -8.684 6.145 1.647 1.00 0.00 C ATOM 15 SG CYS A 2 -8.385 6.516 -0.117 1.00 0.00 S ATOM 0 HA CYS A 2 -8.458 7.554 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.523 5.079 1.811 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.731 6.348 1.873 1.00 0.00 H new ATOM 20 N LEU A 3 -6.033 5.307 3.009 1.00 0.00 N ATOM 21 CA LEU A 3 -5.237 4.368 3.793 1.00 0.00 C ATOM 22 C LEU A 3 -3.760 4.677 3.681 1.00 0.00 C ATOM 23 O LEU A 3 -3.243 4.936 2.595 1.00 0.00 O ATOM 24 CB LEU A 3 -5.515 2.930 3.354 1.00 0.00 C ATOM 25 CG LEU A 3 -6.726 2.272 4.020 1.00 0.00 C ATOM 26 CD1 LEU A 3 -7.906 2.226 3.061 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.376 0.874 4.506 1.00 0.00 C ATOM 0 H LEU A 3 -5.743 5.399 2.036 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.527 4.476 4.838 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.662 2.918 2.274 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.632 2.326 3.562 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.010 2.873 4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.757 1.755 3.553 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.174 3.240 2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.634 1.650 2.177 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.250 0.423 4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.063 0.262 3.660 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.564 0.933 5.231 1.00 0.00 H new ATOM 39 N GLU A 4 -3.088 4.662 4.824 1.00 0.00 N ATOM 40 CA GLU A 4 -1.672 4.955 4.865 1.00 0.00 C ATOM 41 C GLU A 4 -0.840 3.740 4.467 1.00 0.00 C ATOM 42 O GLU A 4 -1.376 2.663 4.204 1.00 0.00 O ATOM 43 CB GLU A 4 -1.262 5.443 6.254 1.00 0.00 C ATOM 44 CG GLU A 4 -0.242 6.571 6.225 1.00 0.00 C ATOM 45 CD GLU A 4 -0.266 7.412 7.487 1.00 0.00 C ATOM 46 OE1 GLU A 4 -1.357 7.890 7.861 1.00 0.00 O ATOM 47 OE2 GLU A 4 0.807 7.591 8.100 1.00 0.00 O ATOM 0 H GLU A 4 -3.504 4.450 5.731 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.479 5.748 4.142 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.150 5.781 6.788 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.850 4.606 6.817 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.755 6.151 6.092 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.437 7.210 5.363 1.00 0.00 H new ATOM 54 N PHE A 5 0.475 3.925 4.421 1.00 0.00 N ATOM 55 CA PHE A 5 1.389 2.850 4.050 1.00 0.00 C ATOM 56 C PHE A 5 1.218 1.634 4.959 1.00 0.00 C ATOM 57 O PHE A 5 0.560 1.706 5.997 1.00 0.00 O ATOM 58 CB PHE A 5 2.840 3.352 4.084 1.00 0.00 C ATOM 59 CG PHE A 5 3.549 3.115 5.390 1.00 0.00 C ATOM 60 CD1 PHE A 5 3.330 3.947 6.476 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.433 2.058 5.527 1.00 0.00 C ATOM 62 CE1 PHE A 5 3.981 3.728 7.675 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.088 1.834 6.723 1.00 0.00 C ATOM 64 CZ PHE A 5 4.862 2.670 7.798 1.00 0.00 C ATOM 0 H PHE A 5 0.933 4.811 4.636 1.00 0.00 H new ATOM 0 HA PHE A 5 1.148 2.538 3.034 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.400 2.863 3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.847 4.421 3.869 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.643 4.775 6.384 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.613 1.401 4.689 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.802 4.383 8.515 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.775 1.006 6.817 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.373 2.498 8.734 1.00 0.00 H new ATOM 74 N TRP A 6 1.821 0.522 4.553 1.00 0.00 N ATOM 75 CA TRP A 6 1.756 -0.728 5.307 1.00 0.00 C ATOM 76 C TRP A 6 0.360 -1.346 5.269 1.00 0.00 C ATOM 77 O TRP A 6 0.211 -2.513 4.913 1.00 0.00 O ATOM 78 CB TRP A 6 2.190 -0.527 6.761 1.00 0.00 C ATOM 79 CG TRP A 6 2.207 -1.807 7.543 1.00 0.00 C ATOM 80 CD1 TRP A 6 2.094 -3.072 7.039 1.00 0.00 C ATOM 81 CD2 TRP A 6 2.338 -1.951 8.961 1.00 0.00 C ATOM 82 NE1 TRP A 6 2.144 -3.993 8.054 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.296 -3.331 9.246 1.00 0.00 C ATOM 84 CE3 TRP A 6 2.490 -1.050 10.020 1.00 0.00 C ATOM 85 CZ2 TRP A 6 2.398 -3.827 10.543 1.00 0.00 C ATOM 86 CZ3 TRP A 6 2.591 -1.545 11.306 1.00 0.00 C ATOM 87 CH2 TRP A 6 2.546 -2.921 11.559 1.00 0.00 C ATOM 0 H TRP A 6 2.368 0.460 3.694 1.00 0.00 H new ATOM 0 HA TRP A 6 2.449 -1.416 4.823 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.184 -0.081 6.781 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.514 0.179 7.243 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.982 -3.312 5.992 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.079 -5.005 7.941 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.528 0.014 9.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.362 -4.888 10.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.707 -0.858 12.131 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.630 -3.275 12.576 1.00 0.00 H new ATOM 98 N TRP A 7 -0.658 -0.572 5.651 1.00 0.00 N ATOM 99 CA TRP A 7 -2.035 -1.066 5.666 1.00 0.00 C ATOM 100 C TRP A 7 -2.317 -1.950 4.452 1.00 0.00 C ATOM 101 O TRP A 7 -2.573 -1.458 3.353 1.00 0.00 O ATOM 102 CB TRP A 7 -3.021 0.104 5.720 1.00 0.00 C ATOM 103 CG TRP A 7 -3.216 0.649 7.104 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.669 0.168 8.260 1.00 0.00 C ATOM 105 CD2 TRP A 7 -4.013 1.779 7.479 1.00 0.00 C ATOM 106 NE1 TRP A 7 -3.077 0.930 9.329 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.903 1.924 8.875 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.808 2.681 6.770 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -4.559 2.936 9.573 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.458 3.685 7.463 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.330 3.805 8.852 1.00 0.00 C ATOM 0 H TRP A 7 -0.555 0.397 5.953 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.166 -1.675 6.561 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.664 0.902 5.069 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.984 -0.222 5.326 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.012 -0.687 8.325 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.808 0.780 10.301 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.913 2.596 5.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.462 3.031 10.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.075 4.389 6.924 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.851 4.600 9.364 1.00 0.00 H new ATOM 122 N LYS A 8 -2.244 -3.261 4.672 1.00 0.00 N ATOM 123 CA LYS A 8 -2.463 -4.250 3.618 1.00 0.00 C ATOM 124 C LYS A 8 -3.616 -3.865 2.693 1.00 0.00 C ATOM 125 O LYS A 8 -4.537 -3.151 3.090 1.00 0.00 O ATOM 126 CB LYS A 8 -2.721 -5.625 4.240 1.00 0.00 C ATOM 127 CG LYS A 8 -4.069 -5.742 4.933 1.00 0.00 C ATOM 128 CD LYS A 8 -5.159 -6.177 3.965 1.00 0.00 C ATOM 129 CE LYS A 8 -6.431 -5.367 4.156 1.00 0.00 C ATOM 130 NZ LYS A 8 -7.282 -5.371 2.935 1.00 0.00 N ATOM 0 H LYS A 8 -2.032 -3.667 5.583 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.560 -4.286 3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.657 -6.384 3.460 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.932 -5.841 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.998 -6.461 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.336 -4.782 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.804 -6.062 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.375 -7.235 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.997 -5.773 4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.172 -4.340 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.466 -4.392 2.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.791 -5.879 2.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.184 -5.845 3.142 1.00 0.00 H new ATOM 144 N CYS A 9 -3.546 -4.345 1.455 1.00 0.00 N ATOM 145 CA CYS A 9 -4.570 -4.060 0.458 1.00 0.00 C ATOM 146 C CYS A 9 -4.628 -5.168 -0.592 1.00 0.00 C ATOM 147 O CYS A 9 -3.935 -6.179 -0.477 1.00 0.00 O ATOM 148 CB CYS A 9 -4.291 -2.713 -0.217 1.00 0.00 C ATOM 149 SG CYS A 9 -2.532 -2.409 -0.597 1.00 0.00 S ATOM 0 H CYS A 9 -2.786 -4.936 1.118 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.535 -4.012 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.865 -2.659 -1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.653 -1.914 0.430 1.00 0.00 H new ATOM 154 N ASN A 10 -5.453 -4.970 -1.615 1.00 0.00 N ATOM 155 CA ASN A 10 -5.594 -5.954 -2.683 1.00 0.00 C ATOM 156 C ASN A 10 -5.702 -5.267 -4.044 1.00 0.00 C ATOM 157 O ASN A 10 -5.785 -4.042 -4.125 1.00 0.00 O ATOM 158 CB ASN A 10 -6.826 -6.830 -2.438 1.00 0.00 C ATOM 159 CG ASN A 10 -6.461 -8.278 -2.175 1.00 0.00 C ATOM 160 OD1 ASN A 10 -7.126 -9.192 -2.872 1.00 0.00 O flip ATOM 161 ND2 ASN A 10 -5.591 -8.572 -1.355 1.00 0.00 N flip ATOM 0 H ASN A 10 -6.033 -4.139 -1.727 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.705 -6.584 -2.685 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.384 -6.438 -1.587 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.485 -6.776 -3.304 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.105 -7.837 -0.841 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.356 -9.551 -1.189 1.00 0.00 H new ATOM 168 N PRO A 11 -5.702 -6.050 -5.137 1.00 0.00 N ATOM 169 CA PRO A 11 -5.800 -5.510 -6.497 1.00 0.00 C ATOM 170 C PRO A 11 -6.993 -4.573 -6.662 1.00 0.00 C ATOM 171 O PRO A 11 -6.827 -3.382 -6.927 1.00 0.00 O ATOM 172 CB PRO A 11 -5.972 -6.757 -7.367 1.00 0.00 C ATOM 173 CG PRO A 11 -5.358 -7.860 -6.576 1.00 0.00 C ATOM 174 CD PRO A 11 -5.603 -7.521 -5.131 1.00 0.00 C ATOM 0 HA PRO A 11 -4.929 -4.911 -6.761 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.024 -6.955 -7.571 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.477 -6.638 -8.331 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.806 -8.820 -6.833 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.291 -7.941 -6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.517 -7.984 -4.759 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.789 -7.866 -4.494 1.00 0.00 H new ATOM 182 N ASN A 12 -8.196 -5.117 -6.500 1.00 0.00 N ATOM 183 CA ASN A 12 -9.417 -4.328 -6.626 1.00 0.00 C ATOM 184 C ASN A 12 -9.742 -3.621 -5.314 1.00 0.00 C ATOM 185 O ASN A 12 -10.385 -2.571 -5.305 1.00 0.00 O ATOM 186 CB ASN A 12 -10.585 -5.223 -7.042 1.00 0.00 C ATOM 187 CG ASN A 12 -10.500 -5.647 -8.495 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.538 -6.509 -8.805 1.00 0.00 O flip ATOM 189 ND2 ASN A 12 -11.290 -5.206 -9.331 1.00 0.00 N flip ATOM 0 H ASN A 12 -8.351 -6.101 -6.281 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.257 -3.572 -7.395 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.603 -6.110 -6.408 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.523 -4.693 -6.875 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.014 -4.545 -9.050 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.220 -5.502 -10.305 1.00 0.00 H new ATOM 196 N ASP A 13 -9.292 -4.205 -4.209 1.00 0.00 N ATOM 197 CA ASP A 13 -9.529 -3.637 -2.886 1.00 0.00 C ATOM 198 C ASP A 13 -8.414 -2.667 -2.492 1.00 0.00 C ATOM 199 O ASP A 13 -8.330 -2.253 -1.336 1.00 0.00 O ATOM 200 CB ASP A 13 -9.643 -4.752 -1.844 1.00 0.00 C ATOM 201 CG ASP A 13 -11.076 -5.195 -1.625 1.00 0.00 C ATOM 202 OD1 ASP A 13 -11.884 -4.373 -1.143 1.00 0.00 O ATOM 203 OD2 ASP A 13 -11.391 -6.362 -1.937 1.00 0.00 O ATOM 0 H ASP A 13 -8.759 -5.075 -4.203 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.466 -3.082 -2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.046 -5.606 -2.164 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.224 -4.406 -0.899 1.00 0.00 H new ATOM 208 N ASP A 14 -7.555 -2.323 -3.455 1.00 0.00 N ATOM 209 CA ASP A 14 -6.432 -1.411 -3.219 1.00 0.00 C ATOM 210 C ASP A 14 -6.773 -0.335 -2.189 1.00 0.00 C ATOM 211 O ASP A 14 -7.844 0.268 -2.234 1.00 0.00 O ATOM 212 CB ASP A 14 -6.006 -0.750 -4.532 1.00 0.00 C ATOM 213 CG ASP A 14 -4.549 -0.334 -4.524 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.010 -0.077 -3.427 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.946 -0.264 -5.615 1.00 0.00 O ATOM 0 H ASP A 14 -7.617 -2.666 -4.414 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.610 -2.005 -2.820 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.179 -1.442 -5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.630 0.125 -4.714 1.00 0.00 H new ATOM 220 N LYS A 15 -5.850 -0.109 -1.259 1.00 0.00 N ATOM 221 CA LYS A 15 -6.042 0.886 -0.211 1.00 0.00 C ATOM 222 C LYS A 15 -5.046 2.035 -0.351 1.00 0.00 C ATOM 223 O LYS A 15 -5.262 3.124 0.181 1.00 0.00 O ATOM 224 CB LYS A 15 -5.898 0.236 1.166 1.00 0.00 C ATOM 225 CG LYS A 15 -6.855 -0.922 1.396 1.00 0.00 C ATOM 226 CD LYS A 15 -8.307 -0.481 1.271 1.00 0.00 C ATOM 227 CE LYS A 15 -9.144 -0.982 2.437 1.00 0.00 C ATOM 228 NZ LYS A 15 -10.525 -0.425 2.408 1.00 0.00 N ATOM 0 H LYS A 15 -4.959 -0.604 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.048 1.293 -0.314 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.875 -0.120 1.285 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.064 0.991 1.934 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.651 -1.713 0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.686 -1.343 2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.355 0.607 1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.723 -0.856 0.336 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.191 -2.071 2.409 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.661 -0.708 3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.064 -0.790 3.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.482 0.613 2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.995 -0.708 1.524 1.00 0.00 H new ATOM 242 N CYS A 16 -3.954 1.790 -1.070 1.00 0.00 N ATOM 243 CA CYS A 16 -2.933 2.812 -1.274 1.00 0.00 C ATOM 244 C CYS A 16 -3.501 3.983 -2.070 1.00 0.00 C ATOM 245 O CYS A 16 -3.649 3.904 -3.289 1.00 0.00 O ATOM 246 CB CYS A 16 -1.724 2.224 -2.006 1.00 0.00 C ATOM 247 SG CYS A 16 -1.214 0.572 -1.426 1.00 0.00 S ATOM 0 H CYS A 16 -3.754 0.896 -1.519 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.612 3.172 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.953 2.166 -3.070 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.882 2.908 -1.898 1.00 0.00 H new ATOM 252 N CYS A 17 -3.825 5.067 -1.371 1.00 0.00 N ATOM 253 CA CYS A 17 -4.385 6.252 -2.016 1.00 0.00 C ATOM 254 C CYS A 17 -3.332 7.344 -2.181 1.00 0.00 C ATOM 255 O CYS A 17 -3.492 8.252 -2.998 1.00 0.00 O ATOM 256 CB CYS A 17 -5.565 6.792 -1.204 1.00 0.00 C ATOM 257 SG CYS A 17 -6.680 5.506 -0.553 1.00 0.00 S ATOM 0 H CYS A 17 -3.710 5.150 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.732 5.957 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.179 7.378 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.141 7.472 -1.831 1.00 0.00 H new ATOM 262 N ARG A 18 -2.258 7.258 -1.403 1.00 0.00 N ATOM 263 CA ARG A 18 -1.188 8.246 -1.468 1.00 0.00 C ATOM 264 C ARG A 18 -0.345 8.052 -2.726 1.00 0.00 C ATOM 265 O ARG A 18 -0.233 6.941 -3.244 1.00 0.00 O ATOM 266 CB ARG A 18 -0.308 8.154 -0.219 1.00 0.00 C ATOM 267 CG ARG A 18 -0.477 9.325 0.736 1.00 0.00 C ATOM 268 CD ARG A 18 -1.932 9.517 1.136 1.00 0.00 C ATOM 269 NE ARG A 18 -2.341 8.584 2.183 1.00 0.00 N ATOM 270 CZ ARG A 18 -2.075 8.758 3.476 1.00 0.00 C ATOM 271 NH1 ARG A 18 -1.395 9.823 3.885 1.00 0.00 N ATOM 272 NH2 ARG A 18 -2.489 7.864 4.363 1.00 0.00 N ATOM 0 H ARG A 18 -2.106 6.515 -0.721 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.639 9.238 -1.510 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.539 7.229 0.310 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.736 8.094 -0.525 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.127 9.158 1.628 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.105 10.235 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.080 10.539 1.484 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.569 9.382 0.262 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.861 7.751 1.907 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -1.073 10.514 3.207 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.195 9.950 4.877 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.011 7.044 4.055 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.286 7.997 5.354 1.00 0.00 H new ATOM 286 N PRO A 19 0.263 9.138 -3.236 1.00 0.00 N ATOM 287 CA PRO A 19 1.101 9.085 -4.438 1.00 0.00 C ATOM 288 C PRO A 19 2.387 8.323 -4.229 1.00 0.00 C ATOM 289 O PRO A 19 3.125 8.064 -5.180 1.00 0.00 O ATOM 290 CB PRO A 19 1.389 10.557 -4.742 1.00 0.00 C ATOM 291 CG PRO A 19 1.249 11.249 -3.431 1.00 0.00 C ATOM 292 CD PRO A 19 0.182 10.502 -2.679 1.00 0.00 C ATOM 0 HA PRO A 19 0.600 8.558 -5.250 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.390 10.688 -5.154 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.688 10.954 -5.476 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.191 11.240 -2.883 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.970 12.294 -3.569 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.367 10.509 -1.605 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.803 10.942 -2.835 1.00 0.00 H new ATOM 300 N LYS A 20 2.666 7.969 -2.990 1.00 0.00 N ATOM 301 CA LYS A 20 3.876 7.249 -2.687 1.00 0.00 C ATOM 302 C LYS A 20 3.584 5.809 -2.252 1.00 0.00 C ATOM 303 O LYS A 20 4.492 4.981 -2.179 1.00 0.00 O ATOM 304 CB LYS A 20 4.656 8.030 -1.639 1.00 0.00 C ATOM 305 CG LYS A 20 4.949 7.280 -0.344 1.00 0.00 C ATOM 306 CD LYS A 20 3.707 7.159 0.525 1.00 0.00 C ATOM 307 CE LYS A 20 3.124 8.522 0.856 1.00 0.00 C ATOM 308 NZ LYS A 20 2.340 8.500 2.123 1.00 0.00 N ATOM 0 H LYS A 20 2.072 8.169 -2.185 1.00 0.00 H new ATOM 0 HA LYS A 20 4.487 7.163 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.603 8.347 -2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.099 8.935 -1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.329 6.285 -0.577 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.732 7.799 0.209 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.958 6.557 0.010 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.957 6.635 1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.930 9.250 0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.483 8.850 0.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.002 9.460 2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.526 7.862 2.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.944 8.163 2.899 1.00 0.00 H new ATOM 322 N LEU A 21 2.317 5.514 -1.966 1.00 0.00 N ATOM 323 CA LEU A 21 1.925 4.174 -1.543 1.00 0.00 C ATOM 324 C LEU A 21 1.581 3.299 -2.745 1.00 0.00 C ATOM 325 O LEU A 21 1.313 3.803 -3.836 1.00 0.00 O ATOM 326 CB LEU A 21 0.731 4.245 -0.590 1.00 0.00 C ATOM 327 CG LEU A 21 0.942 5.117 0.647 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.272 5.050 1.561 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.196 4.688 1.391 1.00 0.00 C ATOM 0 H LEU A 21 1.549 6.183 -2.020 1.00 0.00 H new ATOM 0 HA LEU A 21 2.771 3.725 -1.022 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.131 4.623 -1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.484 3.234 -0.265 1.00 0.00 H new ATOM 0 HG LEU A 21 1.070 6.150 0.324 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.103 5.677 2.436 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.152 5.405 1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.432 4.020 1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.332 5.319 2.269 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.096 3.648 1.703 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.061 4.788 0.735 1.00 0.00 H new ATOM 341 N LYS A 22 1.591 1.986 -2.537 1.00 0.00 N ATOM 342 CA LYS A 22 1.280 1.037 -3.601 1.00 0.00 C ATOM 343 C LYS A 22 1.312 -0.396 -3.078 1.00 0.00 C ATOM 344 O LYS A 22 2.267 -0.804 -2.417 1.00 0.00 O ATOM 345 CB LYS A 22 2.269 1.193 -4.757 1.00 0.00 C ATOM 346 CG LYS A 22 3.717 1.307 -4.308 1.00 0.00 C ATOM 347 CD LYS A 22 4.661 0.646 -5.301 1.00 0.00 C ATOM 348 CE LYS A 22 6.025 1.318 -5.302 1.00 0.00 C ATOM 349 NZ LYS A 22 6.148 2.322 -6.394 1.00 0.00 N ATOM 0 H LYS A 22 1.812 1.554 -1.640 1.00 0.00 H new ATOM 0 HA LYS A 22 0.274 1.250 -3.962 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.171 0.338 -5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.005 2.080 -5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.983 2.358 -4.196 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.833 0.842 -3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.774 -0.409 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.230 0.692 -6.301 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.191 1.805 -4.341 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.802 0.562 -5.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.092 2.757 -6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.015 1.853 -7.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.423 3.058 -6.273 1.00 0.00 H new ATOM 363 N CYS A 23 0.262 -1.155 -3.379 1.00 0.00 N ATOM 364 CA CYS A 23 0.172 -2.542 -2.937 1.00 0.00 C ATOM 365 C CYS A 23 1.251 -3.392 -3.601 1.00 0.00 C ATOM 366 O CYS A 23 0.989 -4.106 -4.569 1.00 0.00 O ATOM 367 CB CYS A 23 -1.218 -3.107 -3.248 1.00 0.00 C ATOM 368 SG CYS A 23 -2.019 -3.936 -1.834 1.00 0.00 S ATOM 0 H CYS A 23 -0.537 -0.833 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 23 0.330 -2.571 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.860 -2.295 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.134 -3.816 -4.071 1.00 0.00 H new ATOM 373 N SER A 24 2.469 -3.306 -3.073 1.00 0.00 N ATOM 374 CA SER A 24 3.593 -4.061 -3.612 1.00 0.00 C ATOM 375 C SER A 24 3.352 -5.563 -3.494 1.00 0.00 C ATOM 376 O SER A 24 2.399 -6.000 -2.850 1.00 0.00 O ATOM 377 CB SER A 24 4.884 -3.682 -2.885 1.00 0.00 C ATOM 378 OG SER A 24 6.019 -3.924 -3.699 1.00 0.00 O ATOM 0 H SER A 24 2.702 -2.720 -2.271 1.00 0.00 H new ATOM 0 HA SER A 24 3.690 -3.811 -4.668 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.851 -2.629 -2.605 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.966 -4.255 -1.961 1.00 0.00 H new ATOM 0 HG SER A 24 6.831 -3.672 -3.212 1.00 0.00 H new ATOM 384 N LYS A 25 4.225 -6.346 -4.121 1.00 0.00 N ATOM 385 CA LYS A 25 4.111 -7.799 -4.089 1.00 0.00 C ATOM 386 C LYS A 25 4.984 -8.400 -2.988 1.00 0.00 C ATOM 387 O LYS A 25 4.812 -9.561 -2.615 1.00 0.00 O ATOM 388 CB LYS A 25 4.504 -8.390 -5.444 1.00 0.00 C ATOM 389 CG LYS A 25 5.960 -8.157 -5.811 1.00 0.00 C ATOM 390 CD LYS A 25 6.151 -8.086 -7.318 1.00 0.00 C ATOM 391 CE LYS A 25 7.212 -7.065 -7.697 1.00 0.00 C ATOM 392 NZ LYS A 25 6.722 -5.668 -7.534 1.00 0.00 N ATOM 0 H LYS A 25 5.019 -5.998 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 25 3.072 -8.048 -3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.308 -9.462 -5.434 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.869 -7.957 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.307 -7.230 -5.355 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.572 -8.961 -5.403 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.437 -9.067 -7.696 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.206 -7.824 -7.794 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.097 -7.214 -7.078 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.516 -7.225 -8.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.379 -5.013 -8.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.779 -5.579 -7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.665 -5.436 -6.522 1.00 0.00 H new ATOM 406 N LEU A 26 5.922 -7.608 -2.469 1.00 0.00 N ATOM 407 CA LEU A 26 6.817 -8.070 -1.412 1.00 0.00 C ATOM 408 C LEU A 26 6.032 -8.714 -0.272 1.00 0.00 C ATOM 409 O LEU A 26 6.407 -9.774 0.232 1.00 0.00 O ATOM 410 CB LEU A 26 7.651 -6.904 -0.876 1.00 0.00 C ATOM 411 CG LEU A 26 9.034 -7.285 -0.350 1.00 0.00 C ATOM 412 CD1 LEU A 26 9.852 -7.961 -1.440 1.00 0.00 C ATOM 413 CD2 LEU A 26 9.759 -6.057 0.179 1.00 0.00 C ATOM 0 H LEU A 26 6.081 -6.645 -2.764 1.00 0.00 H new ATOM 0 HA LEU A 26 7.483 -8.820 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.772 -6.168 -1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.095 -6.418 -0.074 1.00 0.00 H new ATOM 0 HG LEU A 26 8.908 -7.990 0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.834 -8.225 -1.047 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.339 -8.864 -1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.970 -7.279 -2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.742 -6.347 0.550 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.874 -5.328 -0.624 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.181 -5.615 0.991 1.00 0.00 H new ATOM 425 N PHE A 27 4.941 -8.070 0.125 1.00 0.00 N ATOM 426 CA PHE A 27 4.101 -8.586 1.204 1.00 0.00 C ATOM 427 C PHE A 27 2.614 -8.329 0.940 1.00 0.00 C ATOM 428 O PHE A 27 1.780 -8.529 1.822 1.00 0.00 O ATOM 429 CB PHE A 27 4.511 -7.973 2.549 1.00 0.00 C ATOM 430 CG PHE A 27 4.533 -6.464 2.584 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.049 -5.706 1.524 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.041 -5.803 3.691 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.074 -4.325 1.573 1.00 0.00 C ATOM 434 CE2 PHE A 27 5.068 -4.422 3.743 1.00 0.00 C ATOM 435 CZ PHE A 27 4.583 -3.684 2.684 1.00 0.00 C ATOM 0 H PHE A 27 4.616 -7.192 -0.281 1.00 0.00 H new ATOM 0 HA PHE A 27 4.252 -9.665 1.244 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.825 -8.329 3.317 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.503 -8.342 2.812 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.649 -6.202 0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.421 -6.375 4.525 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.695 -3.748 0.742 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.469 -3.922 4.612 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.601 -2.605 2.724 1.00 0.00 H new ATOM 445 N LYS A 28 2.288 -7.898 -0.277 1.00 0.00 N ATOM 446 CA LYS A 28 0.902 -7.630 -0.650 1.00 0.00 C ATOM 447 C LYS A 28 0.292 -6.523 0.209 1.00 0.00 C ATOM 448 O LYS A 28 -0.857 -6.624 0.641 1.00 0.00 O ATOM 449 CB LYS A 28 0.066 -8.905 -0.525 1.00 0.00 C ATOM 450 CG LYS A 28 0.663 -10.098 -1.254 1.00 0.00 C ATOM 451 CD LYS A 28 -0.300 -11.273 -1.282 1.00 0.00 C ATOM 452 CE LYS A 28 -0.242 -12.009 -2.610 1.00 0.00 C ATOM 453 NZ LYS A 28 -1.341 -11.592 -3.525 1.00 0.00 N ATOM 0 H LYS A 28 2.965 -7.727 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 28 0.898 -7.293 -1.686 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.046 -9.154 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.933 -8.714 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.919 -9.812 -2.274 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.590 -10.398 -0.765 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.059 -11.962 -0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.315 -10.917 -1.106 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.719 -11.820 -3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.305 -13.083 -2.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.266 -12.117 -4.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.259 -11.795 -3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.267 -10.572 -3.715 1.00 0.00 H new ATOM 467 N LEU A 29 1.059 -5.462 0.445 1.00 0.00 N ATOM 468 CA LEU A 29 0.582 -4.335 1.244 1.00 0.00 C ATOM 469 C LEU A 29 1.064 -3.012 0.655 1.00 0.00 C ATOM 470 O LEU A 29 1.856 -2.994 -0.287 1.00 0.00 O ATOM 471 CB LEU A 29 1.054 -4.452 2.697 1.00 0.00 C ATOM 472 CG LEU A 29 1.262 -5.876 3.218 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.924 -5.848 4.585 1.00 0.00 C ATOM 474 CD2 LEU A 29 -0.061 -6.621 3.289 1.00 0.00 C ATOM 0 H LEU A 29 2.012 -5.358 0.096 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.508 -4.357 1.226 1.00 0.00 H new ATOM 0 HB2 LEU A 29 1.993 -3.907 2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.325 -3.954 3.337 1.00 0.00 H new ATOM 0 HG LEU A 29 1.916 -6.402 2.523 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.065 -6.868 4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.892 -5.353 4.510 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.291 -5.303 5.285 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.110 -7.631 3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.739 -6.096 3.962 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.504 -6.671 2.294 1.00 0.00 H new ATOM 486 N CYS A 30 0.584 -1.905 1.217 1.00 0.00 N ATOM 487 CA CYS A 30 0.976 -0.580 0.747 1.00 0.00 C ATOM 488 C CYS A 30 2.424 -0.286 1.121 1.00 0.00 C ATOM 489 O CYS A 30 2.814 -0.419 2.280 1.00 0.00 O ATOM 490 CB CYS A 30 0.060 0.497 1.338 1.00 0.00 C ATOM 491 SG CYS A 30 -1.592 0.597 0.569 1.00 0.00 S ATOM 0 H CYS A 30 -0.075 -1.900 1.996 1.00 0.00 H new ATOM 0 HA CYS A 30 0.881 -0.566 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.061 0.307 2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.551 1.466 1.241 1.00 0.00 H new ATOM 496 N ASN A 31 3.220 0.113 0.134 1.00 0.00 N ATOM 497 CA ASN A 31 4.626 0.425 0.365 1.00 0.00 C ATOM 498 C ASN A 31 4.954 1.838 -0.107 1.00 0.00 C ATOM 499 O ASN A 31 4.473 2.283 -1.148 1.00 0.00 O ATOM 500 CB ASN A 31 5.519 -0.587 -0.356 1.00 0.00 C ATOM 501 CG ASN A 31 6.762 -0.931 0.441 1.00 0.00 C ATOM 502 OD1 ASN A 31 6.868 -0.599 1.622 1.00 0.00 O ATOM 503 ND2 ASN A 31 7.712 -1.599 -0.203 1.00 0.00 N ATOM 0 H ASN A 31 2.916 0.228 -0.833 1.00 0.00 H new ATOM 0 HA ASN A 31 4.815 0.367 1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.951 -1.497 -0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.812 -0.183 -1.325 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.572 -1.857 0.281 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.582 -1.854 -1.182 1.00 0.00 H new ATOM 510 N PHE A 32 5.778 2.537 0.667 1.00 0.00 N ATOM 511 CA PHE A 32 6.172 3.900 0.329 1.00 0.00 C ATOM 512 C PHE A 32 6.887 3.940 -1.018 1.00 0.00 C ATOM 513 O PHE A 32 7.000 2.923 -1.703 1.00 0.00 O ATOM 514 CB PHE A 32 7.076 4.477 1.421 1.00 0.00 C ATOM 515 CG PHE A 32 6.422 5.560 2.232 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.335 5.276 3.044 1.00 0.00 C ATOM 517 CD2 PHE A 32 6.895 6.861 2.183 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.733 6.270 3.791 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.297 7.859 2.928 1.00 0.00 C ATOM 520 CZ PHE A 32 5.214 7.563 3.733 1.00 0.00 C ATOM 0 H PHE A 32 6.186 2.182 1.532 1.00 0.00 H new ATOM 0 HA PHE A 32 5.270 4.507 0.258 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.386 3.672 2.088 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.980 4.875 0.960 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.955 4.266 3.093 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.741 7.098 1.555 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.887 6.036 4.420 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.676 8.869 2.881 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.744 8.342 4.316 1.00 0.00 H new