USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=3 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 Set 1.1: A 24 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 31 ASN : amide:sc= -3.73! C(o=-3.7!,f=-9.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 15 LYS NZ :NH3+ 150:sc= -0.0992 (180deg=-0.502) USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -1.8 (180deg=-3.49!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.029 6.428 2.001 1.00 0.00 N ATOM 11 CA CYS A 2 -8.377 5.017 1.857 1.00 0.00 C ATOM 12 C CYS A 2 -7.373 4.128 2.588 1.00 0.00 C ATOM 13 O CYS A 2 -7.758 3.274 3.385 1.00 0.00 O ATOM 14 CB CYS A 2 -8.466 4.625 0.374 1.00 0.00 C ATOM 15 SG CYS A 2 -8.153 5.991 -0.800 1.00 0.00 S ATOM 0 HA CYS A 2 -9.357 4.866 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.750 3.827 0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.458 4.217 0.179 1.00 0.00 H new ATOM 20 N LEU A 3 -6.086 4.342 2.329 1.00 0.00 N ATOM 21 CA LEU A 3 -5.041 3.562 2.985 1.00 0.00 C ATOM 22 C LEU A 3 -3.746 4.336 3.074 1.00 0.00 C ATOM 23 O LEU A 3 -3.426 5.149 2.206 1.00 0.00 O ATOM 24 CB LEU A 3 -4.815 2.234 2.266 1.00 0.00 C ATOM 25 CG LEU A 3 -5.902 1.184 2.494 1.00 0.00 C ATOM 26 CD1 LEU A 3 -5.639 -0.048 1.646 1.00 0.00 C ATOM 27 CD2 LEU A 3 -5.982 0.813 3.967 1.00 0.00 C ATOM 0 H LEU A 3 -5.743 5.044 1.674 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.381 3.354 3.999 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.735 2.426 1.196 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.859 1.822 2.588 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.860 1.608 2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.423 -0.785 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.632 0.230 0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.673 -0.475 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.761 0.064 4.112 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.024 0.408 4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.219 1.701 4.553 1.00 0.00 H new ATOM 39 N GLU A 4 -3.007 4.082 4.144 1.00 0.00 N ATOM 40 CA GLU A 4 -1.750 4.756 4.365 1.00 0.00 C ATOM 41 C GLU A 4 -0.579 3.781 4.283 1.00 0.00 C ATOM 42 O GLU A 4 -0.739 2.635 3.863 1.00 0.00 O ATOM 43 CB GLU A 4 -1.749 5.468 5.718 1.00 0.00 C ATOM 44 CG GLU A 4 -1.064 6.826 5.688 1.00 0.00 C ATOM 45 CD GLU A 4 -1.763 7.850 6.560 1.00 0.00 C ATOM 46 OE1 GLU A 4 -1.824 7.642 7.790 1.00 0.00 O ATOM 47 OE2 GLU A 4 -2.250 8.862 6.013 1.00 0.00 O ATOM 0 H GLU A 4 -3.262 3.412 4.870 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.630 5.500 3.577 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.778 5.596 6.053 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.251 4.835 6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.032 6.716 6.020 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.032 7.190 4.661 1.00 0.00 H new ATOM 54 N PHE A 5 0.600 4.247 4.685 1.00 0.00 N ATOM 55 CA PHE A 5 1.803 3.424 4.654 1.00 0.00 C ATOM 56 C PHE A 5 1.657 2.182 5.528 1.00 0.00 C ATOM 57 O PHE A 5 1.139 2.250 6.642 1.00 0.00 O ATOM 58 CB PHE A 5 3.012 4.239 5.116 1.00 0.00 C ATOM 59 CG PHE A 5 4.304 3.476 5.072 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.654 2.743 3.948 1.00 0.00 C ATOM 61 CD2 PHE A 5 5.171 3.490 6.154 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.842 2.040 3.905 1.00 0.00 C ATOM 63 CE2 PHE A 5 6.360 2.788 6.115 1.00 0.00 C ATOM 64 CZ PHE A 5 6.697 2.063 4.989 1.00 0.00 C ATOM 0 H PHE A 5 0.747 5.193 5.037 1.00 0.00 H new ATOM 0 HA PHE A 5 1.953 3.099 3.625 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.102 5.126 4.489 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.839 4.585 6.135 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.990 2.722 3.097 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.914 4.056 7.037 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.102 1.472 3.024 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.026 2.806 6.965 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.627 1.515 4.956 1.00 0.00 H new ATOM 74 N TRP A 6 2.135 1.049 5.013 1.00 0.00 N ATOM 75 CA TRP A 6 2.087 -0.224 5.736 1.00 0.00 C ATOM 76 C TRP A 6 0.705 -0.873 5.674 1.00 0.00 C ATOM 77 O TRP A 6 0.591 -2.059 5.371 1.00 0.00 O ATOM 78 CB TRP A 6 2.505 -0.031 7.197 1.00 0.00 C ATOM 79 CG TRP A 6 2.921 -1.304 7.868 1.00 0.00 C ATOM 80 CD1 TRP A 6 2.102 -2.236 8.438 1.00 0.00 C ATOM 81 CD2 TRP A 6 4.259 -1.785 8.041 1.00 0.00 C ATOM 82 NE1 TRP A 6 2.849 -3.267 8.954 1.00 0.00 N ATOM 83 CE2 TRP A 6 4.175 -3.014 8.723 1.00 0.00 C ATOM 84 CE3 TRP A 6 5.519 -1.297 7.685 1.00 0.00 C ATOM 85 CZ2 TRP A 6 5.304 -3.759 9.055 1.00 0.00 C ATOM 86 CZ3 TRP A 6 6.638 -2.038 8.015 1.00 0.00 C ATOM 87 CH2 TRP A 6 6.524 -3.257 8.694 1.00 0.00 C ATOM 0 H TRP A 6 2.564 0.986 4.090 1.00 0.00 H new ATOM 0 HA TRP A 6 2.791 -0.894 5.243 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.329 0.681 7.241 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.675 0.409 7.750 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.025 -2.172 8.477 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.477 -4.088 9.432 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.617 -0.358 7.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.219 -4.700 9.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 7.617 -1.670 7.745 1.00 0.00 H new ATOM 0 HH2 TRP A 6 7.418 -3.812 8.938 1.00 0.00 H new ATOM 98 N TRP A 7 -0.339 -0.102 5.975 1.00 0.00 N ATOM 99 CA TRP A 7 -1.710 -0.619 5.968 1.00 0.00 C ATOM 100 C TRP A 7 -1.947 -1.585 4.807 1.00 0.00 C ATOM 101 O TRP A 7 -1.807 -1.221 3.639 1.00 0.00 O ATOM 102 CB TRP A 7 -2.710 0.538 5.908 1.00 0.00 C ATOM 103 CG TRP A 7 -2.742 1.360 7.164 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.943 1.215 8.262 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.618 2.456 7.449 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.268 2.155 9.211 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.292 2.929 8.735 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.643 3.085 6.741 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.958 4.002 9.323 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.303 4.148 7.325 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.958 4.598 8.605 1.00 0.00 C ATOM 0 H TRP A 7 -0.263 0.883 6.227 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.858 -1.175 6.894 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.459 1.183 5.066 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.706 0.139 5.718 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.168 0.470 8.369 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.819 2.259 10.121 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.916 2.746 5.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.694 4.351 10.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.098 4.640 6.785 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.492 5.433 9.034 1.00 0.00 H new ATOM 122 N LYS A 8 -2.298 -2.824 5.148 1.00 0.00 N ATOM 123 CA LYS A 8 -2.549 -3.867 4.154 1.00 0.00 C ATOM 124 C LYS A 8 -3.413 -3.354 3.005 1.00 0.00 C ATOM 125 O LYS A 8 -4.218 -2.439 3.175 1.00 0.00 O ATOM 126 CB LYS A 8 -3.215 -5.075 4.820 1.00 0.00 C ATOM 127 CG LYS A 8 -3.617 -6.175 3.848 1.00 0.00 C ATOM 128 CD LYS A 8 -4.509 -7.208 4.514 1.00 0.00 C ATOM 129 CE LYS A 8 -5.495 -7.813 3.527 1.00 0.00 C ATOM 130 NZ LYS A 8 -5.719 -9.262 3.782 1.00 0.00 N ATOM 0 H LYS A 8 -2.416 -3.132 6.113 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.589 -4.169 3.735 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.532 -5.491 5.561 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.101 -4.738 5.358 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.138 -5.737 2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.723 -6.662 3.458 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.894 -7.998 4.945 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.054 -6.744 5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.445 -7.282 3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.122 -7.677 2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.397 -9.636 3.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.817 -9.773 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.099 -9.391 4.741 1.00 0.00 H new ATOM 144 N CYS A 9 -3.232 -3.956 1.833 1.00 0.00 N ATOM 145 CA CYS A 9 -3.983 -3.571 0.646 1.00 0.00 C ATOM 146 C CYS A 9 -4.281 -4.789 -0.225 1.00 0.00 C ATOM 147 O CYS A 9 -3.545 -5.775 -0.201 1.00 0.00 O ATOM 148 CB CYS A 9 -3.195 -2.527 -0.154 1.00 0.00 C ATOM 149 SG CYS A 9 -3.855 -2.186 -1.820 1.00 0.00 S ATOM 0 H CYS A 9 -2.568 -4.716 1.681 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.932 -3.137 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.175 -1.595 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.163 -2.865 -0.249 1.00 0.00 H new ATOM 154 N ASN A 10 -5.363 -4.711 -0.991 1.00 0.00 N ATOM 155 CA ASN A 10 -5.760 -5.803 -1.871 1.00 0.00 C ATOM 156 C ASN A 10 -5.595 -5.403 -3.337 1.00 0.00 C ATOM 157 O ASN A 10 -6.380 -4.614 -3.860 1.00 0.00 O ATOM 158 CB ASN A 10 -7.211 -6.202 -1.600 1.00 0.00 C ATOM 159 CG ASN A 10 -7.325 -7.301 -0.562 1.00 0.00 C ATOM 160 OD1 ASN A 10 -7.005 -7.100 0.610 1.00 0.00 O ATOM 161 ND2 ASN A 10 -7.782 -8.472 -0.987 1.00 0.00 N ATOM 0 H ASN A 10 -5.982 -3.901 -1.020 1.00 0.00 H new ATOM 0 HA ASN A 10 -5.113 -6.656 -1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.768 -5.328 -1.262 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.673 -6.535 -2.530 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.880 -9.249 -0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.036 -8.595 -1.967 1.00 0.00 H new ATOM 168 N PRO A 11 -4.569 -5.942 -4.023 1.00 0.00 N ATOM 169 CA PRO A 11 -4.312 -5.631 -5.433 1.00 0.00 C ATOM 170 C PRO A 11 -5.581 -5.646 -6.281 1.00 0.00 C ATOM 171 O PRO A 11 -5.673 -4.945 -7.288 1.00 0.00 O ATOM 172 CB PRO A 11 -3.366 -6.749 -5.864 1.00 0.00 C ATOM 173 CG PRO A 11 -2.622 -7.106 -4.625 1.00 0.00 C ATOM 174 CD PRO A 11 -3.580 -6.895 -3.481 1.00 0.00 C ATOM 0 HA PRO A 11 -3.905 -4.628 -5.563 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.915 -7.604 -6.257 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.690 -6.415 -6.651 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.281 -8.141 -4.661 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.736 -6.482 -4.510 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.050 -7.830 -3.175 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.074 -6.491 -2.604 1.00 0.00 H new ATOM 182 N ASN A 12 -6.557 -6.447 -5.867 1.00 0.00 N ATOM 183 CA ASN A 12 -7.818 -6.551 -6.590 1.00 0.00 C ATOM 184 C ASN A 12 -8.590 -5.236 -6.537 1.00 0.00 C ATOM 185 O ASN A 12 -9.305 -4.887 -7.476 1.00 0.00 O ATOM 186 CB ASN A 12 -8.673 -7.679 -6.009 1.00 0.00 C ATOM 187 CG ASN A 12 -8.419 -9.009 -6.693 1.00 0.00 C ATOM 188 OD1 ASN A 12 -8.528 -9.121 -7.914 1.00 0.00 O ATOM 189 ND2 ASN A 12 -8.080 -10.024 -5.907 1.00 0.00 N ATOM 0 H ASN A 12 -6.498 -7.033 -5.034 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.590 -6.775 -7.632 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.466 -7.776 -4.943 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.727 -7.419 -6.106 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -7.898 -10.943 -6.311 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -8.002 -9.885 -4.900 1.00 0.00 H new ATOM 196 N ASP A 13 -8.442 -4.510 -5.433 1.00 0.00 N ATOM 197 CA ASP A 13 -9.128 -3.234 -5.259 1.00 0.00 C ATOM 198 C ASP A 13 -8.142 -2.070 -5.309 1.00 0.00 C ATOM 199 O ASP A 13 -8.410 -1.044 -5.933 1.00 0.00 O ATOM 200 CB ASP A 13 -9.886 -3.218 -3.931 1.00 0.00 C ATOM 201 CG ASP A 13 -11.309 -3.722 -4.071 1.00 0.00 C ATOM 202 OD1 ASP A 13 -11.515 -4.951 -3.983 1.00 0.00 O ATOM 203 OD2 ASP A 13 -12.218 -2.889 -4.272 1.00 0.00 O ATOM 0 H ASP A 13 -7.854 -4.783 -4.646 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.838 -3.118 -6.078 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.355 -3.834 -3.205 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.901 -2.202 -3.536 1.00 0.00 H new ATOM 208 N ASP A 14 -7.002 -2.237 -4.645 1.00 0.00 N ATOM 209 CA ASP A 14 -5.976 -1.200 -4.610 1.00 0.00 C ATOM 210 C ASP A 14 -6.465 0.023 -3.839 1.00 0.00 C ATOM 211 O ASP A 14 -6.823 1.040 -4.431 1.00 0.00 O ATOM 212 CB ASP A 14 -5.574 -0.796 -6.031 1.00 0.00 C ATOM 213 CG ASP A 14 -4.216 -0.125 -6.078 1.00 0.00 C ATOM 214 OD1 ASP A 14 -3.985 0.808 -5.281 1.00 0.00 O ATOM 215 OD2 ASP A 14 -3.382 -0.532 -6.914 1.00 0.00 O ATOM 0 H ASP A 14 -6.765 -3.081 -4.124 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.104 -1.606 -4.098 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.561 -1.681 -6.668 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.325 -0.120 -6.440 1.00 0.00 H new ATOM 220 N LYS A 15 -6.479 -0.086 -2.514 1.00 0.00 N ATOM 221 CA LYS A 15 -6.927 1.010 -1.662 1.00 0.00 C ATOM 222 C LYS A 15 -5.758 1.893 -1.220 1.00 0.00 C ATOM 223 O LYS A 15 -5.953 2.891 -0.523 1.00 0.00 O ATOM 224 CB LYS A 15 -7.664 0.463 -0.440 1.00 0.00 C ATOM 225 CG LYS A 15 -9.162 0.314 -0.649 1.00 0.00 C ATOM 226 CD LYS A 15 -9.903 1.600 -0.319 1.00 0.00 C ATOM 227 CE LYS A 15 -10.086 2.470 -1.552 1.00 0.00 C ATOM 228 NZ LYS A 15 -11.280 3.352 -1.437 1.00 0.00 N ATOM 0 H LYS A 15 -6.186 -0.921 -2.008 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.609 1.627 -2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.244 -0.508 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.488 1.126 0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.360 0.035 -1.684 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.539 -0.495 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.878 1.361 0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.351 2.154 0.440 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -9.196 3.081 -1.700 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.187 1.835 -2.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.118 4.228 -1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.113 2.861 -1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.445 3.585 -0.437 1.00 0.00 H new ATOM 242 N CYS A 16 -4.543 1.535 -1.634 1.00 0.00 N ATOM 243 CA CYS A 16 -3.364 2.317 -1.281 1.00 0.00 C ATOM 244 C CYS A 16 -3.475 3.715 -1.876 1.00 0.00 C ATOM 245 O CYS A 16 -3.434 3.884 -3.094 1.00 0.00 O ATOM 246 CB CYS A 16 -2.090 1.637 -1.785 1.00 0.00 C ATOM 247 SG CYS A 16 -1.629 0.133 -0.864 1.00 0.00 S ATOM 0 H CYS A 16 -4.352 0.715 -2.210 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.309 2.388 -0.195 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.221 1.380 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.266 2.349 -1.731 1.00 0.00 H new ATOM 252 N CYS A 17 -3.637 4.712 -1.015 1.00 0.00 N ATOM 253 CA CYS A 17 -3.774 6.088 -1.472 1.00 0.00 C ATOM 254 C CYS A 17 -2.775 7.011 -0.784 1.00 0.00 C ATOM 255 O CYS A 17 -2.932 7.356 0.387 1.00 0.00 O ATOM 256 CB CYS A 17 -5.202 6.578 -1.227 1.00 0.00 C ATOM 257 SG CYS A 17 -6.484 5.418 -1.804 1.00 0.00 S ATOM 0 H CYS A 17 -3.677 4.594 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.561 6.110 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.338 6.755 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.339 7.536 -1.729 1.00 0.00 H new ATOM 262 N ARG A 18 -1.750 7.409 -1.530 1.00 0.00 N ATOM 263 CA ARG A 18 -0.719 8.300 -1.012 1.00 0.00 C ATOM 264 C ARG A 18 0.267 8.670 -2.117 1.00 0.00 C ATOM 265 O ARG A 18 0.500 7.891 -3.040 1.00 0.00 O ATOM 266 CB ARG A 18 0.016 7.649 0.163 1.00 0.00 C ATOM 267 CG ARG A 18 -0.194 8.371 1.485 1.00 0.00 C ATOM 268 CD ARG A 18 1.119 8.877 2.064 1.00 0.00 C ATOM 269 NE ARG A 18 1.135 8.807 3.524 1.00 0.00 N ATOM 270 CZ ARG A 18 1.933 9.544 4.293 1.00 0.00 C ATOM 271 NH1 ARG A 18 2.787 10.403 3.750 1.00 0.00 N ATOM 272 NH2 ARG A 18 1.880 9.418 5.613 1.00 0.00 N ATOM 0 H ARG A 18 -1.611 7.127 -2.500 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.199 9.211 -0.654 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.320 6.617 0.264 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.083 7.617 -0.059 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.874 9.210 1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.670 7.696 2.197 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.943 8.287 1.663 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.282 9.908 1.748 1.00 0.00 H new ATOM 0 HE ARG A 18 0.497 8.155 3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.835 10.502 2.736 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.395 10.964 4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.229 8.757 6.036 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.491 9.982 6.204 1.00 0.00 H new ATOM 286 N PRO A 19 0.854 9.873 -2.037 1.00 0.00 N ATOM 287 CA PRO A 19 1.813 10.359 -3.034 1.00 0.00 C ATOM 288 C PRO A 19 2.968 9.413 -3.264 1.00 0.00 C ATOM 289 O PRO A 19 3.461 9.288 -4.386 1.00 0.00 O ATOM 290 CB PRO A 19 2.318 11.688 -2.447 1.00 0.00 C ATOM 291 CG PRO A 19 1.882 11.684 -1.020 1.00 0.00 C ATOM 292 CD PRO A 19 0.628 10.862 -0.975 1.00 0.00 C ATOM 0 HA PRO A 19 1.341 10.460 -4.011 1.00 0.00 H new ATOM 0 HB2 PRO A 19 3.402 11.765 -2.526 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.898 12.539 -2.983 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.652 11.257 -0.378 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.697 12.698 -0.665 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.489 10.388 -0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.259 11.466 -1.166 1.00 0.00 H new ATOM 300 N LYS A 20 3.429 8.773 -2.209 1.00 0.00 N ATOM 301 CA LYS A 20 4.559 7.878 -2.330 1.00 0.00 C ATOM 302 C LYS A 20 4.183 6.405 -2.125 1.00 0.00 C ATOM 303 O LYS A 20 5.045 5.530 -2.209 1.00 0.00 O ATOM 304 CB LYS A 20 5.646 8.349 -1.365 1.00 0.00 C ATOM 305 CG LYS A 20 6.089 7.333 -0.315 1.00 0.00 C ATOM 306 CD LYS A 20 6.197 7.971 1.059 1.00 0.00 C ATOM 307 CE LYS A 20 4.829 8.358 1.597 1.00 0.00 C ATOM 308 NZ LYS A 20 4.885 8.741 3.034 1.00 0.00 N ATOM 0 H LYS A 20 3.043 8.855 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 20 4.938 7.918 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.519 8.645 -1.947 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.288 9.241 -0.851 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.377 6.508 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.053 6.910 -0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.678 7.277 1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.832 8.855 1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.432 9.190 1.015 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.140 7.523 1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.999 8.463 3.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.685 8.258 3.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.011 9.770 3.114 1.00 0.00 H new ATOM 322 N LEU A 21 2.910 6.126 -1.859 1.00 0.00 N ATOM 323 CA LEU A 21 2.474 4.747 -1.649 1.00 0.00 C ATOM 324 C LEU A 21 2.216 4.037 -2.973 1.00 0.00 C ATOM 325 O LEU A 21 2.238 4.653 -4.039 1.00 0.00 O ATOM 326 CB LEU A 21 1.213 4.696 -0.784 1.00 0.00 C ATOM 327 CG LEU A 21 1.461 4.661 0.725 1.00 0.00 C ATOM 328 CD1 LEU A 21 0.145 4.557 1.483 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.382 3.503 1.085 1.00 0.00 C ATOM 0 H LEU A 21 2.171 6.825 -1.784 1.00 0.00 H new ATOM 0 HA LEU A 21 3.281 4.231 -1.130 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.597 5.565 -1.015 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.636 3.814 -1.062 1.00 0.00 H new ATOM 0 HG LEU A 21 1.948 5.592 1.016 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.343 4.533 2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.479 5.419 1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.373 3.644 1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.549 3.492 2.162 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.922 2.563 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.336 3.624 0.572 1.00 0.00 H new ATOM 341 N LYS A 22 1.971 2.732 -2.892 1.00 0.00 N ATOM 342 CA LYS A 22 1.705 1.921 -4.073 1.00 0.00 C ATOM 343 C LYS A 22 1.419 0.476 -3.677 1.00 0.00 C ATOM 344 O LYS A 22 2.317 -0.249 -3.248 1.00 0.00 O ATOM 345 CB LYS A 22 2.893 1.974 -5.036 1.00 0.00 C ATOM 346 CG LYS A 22 2.681 1.173 -6.310 1.00 0.00 C ATOM 347 CD LYS A 22 3.979 0.551 -6.799 1.00 0.00 C ATOM 348 CE LYS A 22 3.945 0.299 -8.297 1.00 0.00 C ATOM 349 NZ LYS A 22 5.289 -0.055 -8.832 1.00 0.00 N ATOM 0 H LYS A 22 1.952 2.212 -2.014 1.00 0.00 H new ATOM 0 HA LYS A 22 0.827 2.327 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.090 3.013 -5.299 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.781 1.600 -4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.946 0.389 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.272 1.821 -7.085 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.813 1.210 -6.559 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.154 -0.388 -6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.244 -0.507 -8.514 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.574 1.189 -8.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.223 -0.219 -9.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.952 0.725 -8.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.632 -0.918 -8.365 1.00 0.00 H new ATOM 363 N CYS A 23 0.161 0.063 -3.818 1.00 0.00 N ATOM 364 CA CYS A 23 -0.244 -1.296 -3.468 1.00 0.00 C ATOM 365 C CYS A 23 0.654 -2.330 -4.139 1.00 0.00 C ATOM 366 O CYS A 23 0.438 -2.701 -5.292 1.00 0.00 O ATOM 367 CB CYS A 23 -1.703 -1.534 -3.864 1.00 0.00 C ATOM 368 SG CYS A 23 -2.463 -2.986 -3.065 1.00 0.00 S ATOM 0 H CYS A 23 -0.595 0.650 -4.172 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.144 -1.407 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.286 -0.648 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.759 -1.657 -4.946 1.00 0.00 H new ATOM 373 N SER A 24 1.661 -2.792 -3.405 1.00 0.00 N ATOM 374 CA SER A 24 2.593 -3.785 -3.921 1.00 0.00 C ATOM 375 C SER A 24 2.184 -5.188 -3.488 1.00 0.00 C ATOM 376 O SER A 24 1.593 -5.373 -2.422 1.00 0.00 O ATOM 377 CB SER A 24 4.013 -3.482 -3.438 1.00 0.00 C ATOM 378 OG SER A 24 4.974 -4.181 -4.210 1.00 0.00 O ATOM 0 H SER A 24 1.852 -2.493 -2.449 1.00 0.00 H new ATOM 0 HA SER A 24 2.571 -3.739 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.201 -2.410 -3.501 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.111 -3.762 -2.389 1.00 0.00 H new ATOM 0 HG SER A 24 5.744 -3.599 -4.378 1.00 0.00 H new ATOM 384 N LYS A 25 2.502 -6.174 -4.321 1.00 0.00 N ATOM 385 CA LYS A 25 2.166 -7.562 -4.027 1.00 0.00 C ATOM 386 C LYS A 25 3.250 -8.235 -3.184 1.00 0.00 C ATOM 387 O LYS A 25 3.228 -9.450 -2.992 1.00 0.00 O ATOM 388 CB LYS A 25 1.960 -8.343 -5.326 1.00 0.00 C ATOM 389 CG LYS A 25 3.215 -8.449 -6.176 1.00 0.00 C ATOM 390 CD LYS A 25 2.887 -8.426 -7.660 1.00 0.00 C ATOM 391 CE LYS A 25 4.120 -8.697 -8.509 1.00 0.00 C ATOM 392 NZ LYS A 25 3.841 -8.533 -9.962 1.00 0.00 N ATOM 0 H LYS A 25 2.992 -6.037 -5.205 1.00 0.00 H new ATOM 0 HA LYS A 25 1.240 -7.564 -3.452 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.608 -9.346 -5.085 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.175 -7.861 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.887 -7.625 -5.938 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.743 -9.371 -5.933 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.124 -9.174 -7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.467 -7.456 -7.926 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.920 -8.018 -8.214 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.476 -9.710 -8.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.706 -8.726 -10.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.095 -9.199 -10.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.526 -7.559 -10.147 1.00 0.00 H new ATOM 406 N LEU A 26 4.195 -7.444 -2.681 1.00 0.00 N ATOM 407 CA LEU A 26 5.276 -7.978 -1.859 1.00 0.00 C ATOM 408 C LEU A 26 4.719 -8.725 -0.651 1.00 0.00 C ATOM 409 O LEU A 26 5.105 -9.861 -0.379 1.00 0.00 O ATOM 410 CB LEU A 26 6.200 -6.850 -1.397 1.00 0.00 C ATOM 411 CG LEU A 26 7.332 -6.501 -2.364 1.00 0.00 C ATOM 412 CD1 LEU A 26 8.149 -5.335 -1.832 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.221 -7.712 -2.602 1.00 0.00 C ATOM 0 H LEU A 26 4.234 -6.435 -2.828 1.00 0.00 H new ATOM 0 HA LEU A 26 5.849 -8.679 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.600 -5.956 -1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.636 -7.128 -0.437 1.00 0.00 H new ATOM 0 HG LEU A 26 6.892 -6.204 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.950 -5.102 -2.534 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.505 -4.464 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.579 -5.602 -0.867 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.021 -7.446 -3.293 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.652 -8.039 -1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.628 -8.521 -3.029 1.00 0.00 H new ATOM 425 N PHE A 27 3.806 -8.079 0.067 1.00 0.00 N ATOM 426 CA PHE A 27 3.193 -8.685 1.242 1.00 0.00 C ATOM 427 C PHE A 27 1.775 -8.158 1.465 1.00 0.00 C ATOM 428 O PHE A 27 1.225 -8.288 2.558 1.00 0.00 O ATOM 429 CB PHE A 27 4.053 -8.449 2.492 1.00 0.00 C ATOM 430 CG PHE A 27 4.369 -7.005 2.783 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.923 -6.179 1.814 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.126 -6.478 4.042 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.221 -4.859 2.095 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.426 -5.159 4.328 1.00 0.00 C ATOM 435 CZ PHE A 27 4.972 -4.349 3.353 1.00 0.00 C ATOM 0 H PHE A 27 3.475 -7.138 -0.144 1.00 0.00 H new ATOM 0 HA PHE A 27 3.130 -9.758 1.062 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.539 -8.874 3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.990 -8.995 2.379 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.123 -6.573 0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.697 -7.106 4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 27 5.648 -4.227 1.331 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.233 -4.763 5.314 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.204 -3.318 3.574 1.00 0.00 H new ATOM 445 N LYS A 28 1.184 -7.580 0.418 1.00 0.00 N ATOM 446 CA LYS A 28 -0.176 -7.047 0.491 1.00 0.00 C ATOM 447 C LYS A 28 -0.253 -5.829 1.405 1.00 0.00 C ATOM 448 O LYS A 28 -1.161 -5.718 2.228 1.00 0.00 O ATOM 449 CB LYS A 28 -1.147 -8.122 0.983 1.00 0.00 C ATOM 450 CG LYS A 28 -1.190 -9.354 0.094 1.00 0.00 C ATOM 451 CD LYS A 28 -2.614 -9.842 -0.115 1.00 0.00 C ATOM 452 CE LYS A 28 -3.178 -9.365 -1.444 1.00 0.00 C ATOM 453 NZ LYS A 28 -2.999 -10.377 -2.521 1.00 0.00 N ATOM 0 H LYS A 28 1.628 -7.469 -0.493 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.459 -6.737 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.864 -8.422 1.992 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.148 -7.695 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.738 -9.123 -0.871 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.594 -10.149 0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.635 -10.931 -0.080 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.245 -9.484 0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.239 -9.142 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.687 -8.436 -1.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.397 -10.012 -3.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.985 -10.572 -2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.489 -11.255 -2.257 1.00 0.00 H new ATOM 467 N LEU A 29 0.698 -4.914 1.257 1.00 0.00 N ATOM 468 CA LEU A 29 0.722 -3.708 2.079 1.00 0.00 C ATOM 469 C LEU A 29 1.175 -2.500 1.265 1.00 0.00 C ATOM 470 O LEU A 29 1.898 -2.639 0.279 1.00 0.00 O ATOM 471 CB LEU A 29 1.647 -3.907 3.283 1.00 0.00 C ATOM 472 CG LEU A 29 1.006 -4.598 4.491 1.00 0.00 C ATOM 473 CD1 LEU A 29 0.775 -6.073 4.207 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.874 -4.426 5.727 1.00 0.00 C ATOM 0 H LEU A 29 1.458 -4.982 0.580 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.291 -3.520 2.435 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.510 -4.493 2.965 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.021 -2.933 3.598 1.00 0.00 H new ATOM 0 HG LEU A 29 0.040 -4.129 4.678 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.319 -6.544 5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.112 -6.179 3.348 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.728 -6.556 3.991 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.403 -4.923 6.575 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.855 -4.867 5.547 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.988 -3.364 5.947 1.00 0.00 H new ATOM 486 N CYS A 30 0.747 -1.311 1.687 1.00 0.00 N ATOM 487 CA CYS A 30 1.113 -0.080 0.993 1.00 0.00 C ATOM 488 C CYS A 30 2.557 0.302 1.302 1.00 0.00 C ATOM 489 O CYS A 30 2.841 0.917 2.331 1.00 0.00 O ATOM 490 CB CYS A 30 0.175 1.063 1.393 1.00 0.00 C ATOM 491 SG CYS A 30 -1.588 0.732 1.075 1.00 0.00 S ATOM 0 H CYS A 30 0.149 -1.175 2.502 1.00 0.00 H new ATOM 0 HA CYS A 30 1.018 -0.255 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.308 1.272 2.455 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.467 1.963 0.852 1.00 0.00 H new ATOM 496 N ASN A 31 3.466 -0.069 0.408 1.00 0.00 N ATOM 497 CA ASN A 31 4.882 0.233 0.588 1.00 0.00 C ATOM 498 C ASN A 31 5.306 1.397 -0.302 1.00 0.00 C ATOM 499 O ASN A 31 4.812 1.551 -1.419 1.00 0.00 O ATOM 500 CB ASN A 31 5.731 -1.000 0.274 1.00 0.00 C ATOM 501 CG ASN A 31 5.541 -1.487 -1.148 1.00 0.00 C ATOM 502 OD1 ASN A 31 4.706 -0.967 -1.888 1.00 0.00 O ATOM 503 ND2 ASN A 31 6.318 -2.492 -1.539 1.00 0.00 N ATOM 0 H ASN A 31 3.249 -0.579 -0.448 1.00 0.00 H new ATOM 0 HA ASN A 31 5.039 0.518 1.628 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.783 -0.764 0.437 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.473 -1.801 0.967 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.235 -2.862 -2.486 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.997 -2.893 -0.892 1.00 0.00 H new ATOM 510 N PHE A 32 6.227 2.213 0.200 1.00 0.00 N ATOM 511 CA PHE A 32 6.718 3.363 -0.550 1.00 0.00 C ATOM 512 C PHE A 32 7.499 2.914 -1.781 1.00 0.00 C ATOM 513 O PHE A 32 7.799 1.731 -1.941 1.00 0.00 O ATOM 514 CB PHE A 32 7.604 4.241 0.339 1.00 0.00 C ATOM 515 CG PHE A 32 6.905 4.794 1.552 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.525 4.944 1.576 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.632 5.169 2.670 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.889 5.456 2.689 1.00 0.00 C ATOM 519 CE2 PHE A 32 7.000 5.680 3.787 1.00 0.00 C ATOM 520 CZ PHE A 32 5.627 5.825 3.798 1.00 0.00 C ATOM 0 H PHE A 32 6.648 2.099 1.122 1.00 0.00 H new ATOM 0 HA PHE A 32 5.857 3.945 -0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.465 3.657 0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.987 5.070 -0.255 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.942 4.657 0.713 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.707 5.060 2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.815 5.568 2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.580 5.966 4.652 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.131 6.225 4.670 1.00 0.00 H new