USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 253 hydrogens (5 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 LYS NZ :NH3+ -122:sc= -0.0784 (180deg=-2.74!) USER MOD Single : A 8 ASN : amide:sc= -0.512 K(o=-0.51,f=-0.0045) USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= 1.28 (180deg=1.01) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.0494 USER MOD Single : A 13 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.7!) USER MOD Single : A 14 ASN : amide:sc= 0.675 K(o=0.67,f=-0.76) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -2.036 -4.286 -1.588 1.00 0.57 C HETATM 2 O ACE A 0 -1.421 -5.316 -1.360 1.00 -0.57 O HETATM 3 CH3 ACE A 0 -3.282 -3.985 -0.801 1.00 0.06 C HETATM 0 H1 ACE A 0 -3.154 -3.047 -0.261 1.00 0.06 H new HETATM 0 H2 ACE A 0 -4.130 -3.900 -1.481 1.00 0.06 H new HETATM 0 H3 ACE A 0 -3.467 -4.790 -0.090 1.00 0.06 H new ATOM 7 N LYS A 1 -1.663 -3.388 -2.525 1.00 -0.73 N ATOM 8 CA LYS A 1 -0.502 -3.640 -3.369 1.00 0.36 C ATOM 9 C LYS A 1 0.659 -2.842 -2.809 1.00 0.57 C ATOM 10 O LYS A 1 0.817 -1.681 -3.144 1.00 -0.57 O ATOM 11 CB LYS A 1 -0.850 -3.298 -4.845 1.00 0.00 C ATOM 12 CG LYS A 1 -0.244 -4.283 -5.889 1.00 0.00 C ATOM 13 CD LYS A 1 1.276 -4.562 -5.702 1.00 0.00 C ATOM 14 CE LYS A 1 1.623 -5.938 -5.050 1.00 0.50 C ATOM 15 NZ LYS A 1 2.538 -5.896 -3.882 1.00 -0.85 N ATOM 0 H LYS A 1 -2.143 -2.506 -2.705 1.00 -0.73 H new ATOM 0 HA LYS A 1 -0.211 -4.690 -3.368 1.00 0.36 H new ATOM 0 HB2 LYS A 1 -1.934 -3.288 -4.958 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.497 -2.290 -5.066 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.784 -5.228 -5.835 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.407 -3.880 -6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.762 -4.506 -6.676 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.702 -3.769 -5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 1 0.693 -6.415 -4.740 1.00 0.50 H new ATOM 0 HE3 LYS A 1 2.070 -6.576 -5.813 1.00 0.50 H new ATOM 0 HZ1 LYS A 1 3.376 -6.480 -4.077 1.00 -0.85 H new ATOM 0 HZ2 LYS A 1 2.833 -4.914 -3.707 1.00 -0.85 H new ATOM 0 HZ3 LYS A 1 2.047 -6.265 -3.043 1.00 -0.85 H new ATOM 29 N PHE A 2 1.504 -3.435 -1.941 1.00 -0.73 N ATOM 30 CA PHE A 2 2.697 -2.728 -1.469 1.00 0.36 C ATOM 31 C PHE A 2 3.850 -2.849 -2.444 1.00 0.57 C ATOM 32 O PHE A 2 4.906 -3.313 -2.049 1.00 -0.57 O ATOM 33 CB PHE A 2 3.093 -3.313 -0.087 1.00 0.14 C ATOM 34 CG PHE A 2 1.920 -3.277 0.903 1.00 -0.14 C ATOM 35 CD1 PHE A 2 1.250 -2.077 1.162 1.00 -0.15 C ATOM 36 CD2 PHE A 2 1.508 -4.439 1.565 1.00 -0.15 C ATOM 37 CE1 PHE A 2 0.172 -2.040 2.048 1.00 -0.15 C ATOM 38 CE2 PHE A 2 0.449 -4.399 2.475 1.00 -0.15 C ATOM 39 CZ PHE A 2 -0.222 -3.200 2.716 1.00 -0.15 C ATOM 0 H PHE A 2 1.383 -4.375 -1.565 1.00 -0.73 H new ATOM 0 HA PHE A 2 2.469 -1.666 -1.384 1.00 0.36 H new ATOM 0 HB2 PHE A 2 3.433 -4.341 -0.211 1.00 0.14 H new ATOM 0 HB3 PHE A 2 3.931 -2.747 0.321 1.00 0.14 H new ATOM 0 HD1 PHE A 2 1.570 -1.170 0.671 1.00 -0.15 H new ATOM 0 HD2 PHE A 2 2.013 -5.374 1.371 1.00 -0.15 H new ATOM 0 HE1 PHE A 2 -0.357 -1.114 2.216 1.00 -0.15 H new ATOM 0 HE2 PHE A 2 0.149 -5.298 2.993 1.00 -0.15 H new ATOM 0 HZ PHE A 2 -1.043 -3.170 3.417 1.00 -0.15 H new ATOM 49 N GLU A 3 3.684 -2.450 -3.726 1.00 -0.73 N ATOM 50 CA GLU A 3 4.770 -2.608 -4.696 1.00 0.36 C ATOM 51 C GLU A 3 4.419 -1.800 -5.925 1.00 0.57 C ATOM 52 O GLU A 3 4.242 -2.348 -7.002 1.00 -0.57 O ATOM 53 CB GLU A 3 5.033 -4.102 -5.039 1.00 0.00 C ATOM 54 CG GLU A 3 6.258 -4.332 -5.955 1.00 -0.11 C ATOM 55 CD GLU A 3 7.061 -5.539 -5.569 1.00 0.91 C ATOM 56 OE1 GLU A 3 6.728 -6.658 -6.042 1.00 -0.90 O ATOM 57 OE2 GLU A 3 8.039 -5.365 -4.793 1.00 -0.90 O ATOM 0 H GLU A 3 2.832 -2.029 -4.097 1.00 -0.73 H new ATOM 0 HA GLU A 3 5.701 -2.239 -4.266 1.00 0.36 H new ATOM 0 HB2 GLU A 3 5.176 -4.657 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.148 -4.514 -5.523 1.00 0.00 H new ATOM 0 HG2 GLU A 3 5.919 -4.442 -6.985 1.00 -0.11 H new ATOM 0 HG3 GLU A 3 6.899 -3.451 -5.923 1.00 -0.11 H new ATOM 64 N ASP A 4 4.295 -0.466 -5.760 1.00 -0.73 N ATOM 65 CA ASP A 4 3.870 0.377 -6.870 1.00 0.36 C ATOM 66 C ASP A 4 4.368 1.774 -6.601 1.00 0.57 C ATOM 67 O ASP A 4 4.998 1.968 -5.574 1.00 -0.57 O ATOM 68 CB ASP A 4 2.326 0.396 -6.966 1.00 -0.11 C ATOM 69 CG ASP A 4 1.719 -0.968 -6.836 1.00 0.91 C ATOM 70 OD1 ASP A 4 1.738 -1.482 -5.688 1.00 -0.90 O ATOM 71 OD2 ASP A 4 1.215 -1.527 -7.849 1.00 -0.90 O ATOM 0 H ASP A 4 4.480 0.030 -4.888 1.00 -0.73 H new ATOM 0 HA ASP A 4 4.271 -0.008 -7.807 1.00 0.36 H new ATOM 0 HB2 ASP A 4 1.926 1.043 -6.185 1.00 -0.11 H new ATOM 0 HB3 ASP A 4 2.031 0.830 -7.921 1.00 -0.11 H new ATOM 76 N TRP A 5 4.103 2.753 -7.492 1.00 -0.73 N ATOM 77 CA TRP A 5 4.540 4.121 -7.236 1.00 0.36 C ATOM 78 C TRP A 5 3.596 5.085 -7.904 1.00 0.57 C ATOM 79 O TRP A 5 2.870 4.651 -8.783 1.00 -0.57 O ATOM 80 CB TRP A 5 5.956 4.332 -7.809 1.00 0.18 C ATOM 81 CG TRP A 5 5.970 3.887 -9.242 1.00 -0.18 C ATOM 82 CD1 TRP A 5 6.266 2.656 -9.674 1.00 -0.30 C ATOM 83 CD2 TRP A 5 5.650 4.697 -10.464 1.00 0.00 C ATOM 84 NE1 TRP A 5 6.223 2.612 -10.977 1.00 0.03 N ATOM 85 CE2 TRP A 5 5.890 3.810 -11.491 1.00 -0.15 C ATOM 86 CE3 TRP A 5 5.207 5.994 -10.706 1.00 -0.15 C ATOM 87 CZ2 TRP A 5 5.780 4.182 -12.822 1.00 -0.15 C ATOM 88 CZ3 TRP A 5 5.003 6.341 -12.041 1.00 -0.15 C ATOM 89 CH2 TRP A 5 5.363 5.488 -13.087 1.00 -0.15 C ATOM 0 H TRP A 5 3.601 2.617 -8.370 1.00 -0.73 H new ATOM 0 HA TRP A 5 4.549 4.295 -6.160 1.00 0.36 H new ATOM 0 HB2 TRP A 5 6.239 5.382 -7.737 1.00 0.18 H new ATOM 0 HB3 TRP A 5 6.685 3.765 -7.231 1.00 0.18 H new ATOM 0 HD1 TRP A 5 6.506 1.819 -9.036 1.00 -0.30 H new ATOM 0 HE1 TRP A 5 6.416 1.779 -11.533 1.00 0.03 H new ATOM 0 HE3 TRP A 5 5.031 6.694 -9.903 1.00 -0.15 H new ATOM 0 HZ2 TRP A 5 6.007 3.491 -13.620 1.00 -0.15 H new ATOM 0 HZ3 TRP A 5 4.554 7.296 -12.273 1.00 -0.15 H new ATOM 0 HH2 TRP A 5 5.319 5.841 -14.107 1.00 -0.15 H new ATOM 100 N LEU A 6 3.601 6.374 -7.489 1.00 -0.73 N ATOM 101 CA LEU A 6 2.650 7.344 -8.023 1.00 0.36 C ATOM 102 C LEU A 6 3.325 8.282 -8.991 1.00 0.57 C ATOM 103 O LEU A 6 4.422 8.727 -8.695 1.00 -0.57 O ATOM 104 CB LEU A 6 2.087 8.232 -6.890 1.00 0.00 C ATOM 105 CG LEU A 6 1.389 7.392 -5.780 1.00 0.00 C ATOM 106 CD1 LEU A 6 2.112 7.557 -4.416 1.00 0.00 C ATOM 107 CD2 LEU A 6 -0.101 7.797 -5.653 1.00 0.00 C ATOM 0 H LEU A 6 4.248 6.750 -6.796 1.00 -0.73 H new ATOM 0 HA LEU A 6 1.861 6.773 -8.513 1.00 0.36 H new ATOM 0 HB2 LEU A 6 2.897 8.813 -6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.375 8.944 -7.308 1.00 0.00 H new ATOM 0 HG LEU A 6 1.444 6.342 -6.067 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.603 6.959 -3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.145 7.222 -4.509 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.096 8.606 -4.120 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.575 7.201 -4.873 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.170 8.854 -5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.608 7.622 -6.602 1.00 0.00 H new ATOM 119 N CYS A 7 2.702 8.588 -10.147 1.00 -0.73 N ATOM 120 CA CYS A 7 3.366 9.458 -11.113 1.00 0.36 C ATOM 121 C CYS A 7 3.433 10.878 -10.626 1.00 0.57 C ATOM 122 O CYS A 7 2.575 11.282 -9.859 1.00 -0.57 O ATOM 123 CB CYS A 7 2.609 9.369 -12.466 1.00 0.05 C ATOM 124 SG CYS A 7 3.287 10.374 -13.826 1.00 -1.05 S ATOM 0 H CYS A 7 1.777 8.256 -10.420 1.00 -0.73 H new ATOM 0 HA CYS A 7 4.395 9.124 -11.244 1.00 0.36 H new ATOM 0 HB2 CYS A 7 2.594 8.326 -12.783 1.00 0.05 H new ATOM 0 HB3 CYS A 7 1.574 9.667 -12.301 1.00 0.05 H new ATOM 129 N ASN A 8 4.444 11.649 -11.087 1.00 -0.73 N ATOM 130 CA ASN A 8 4.578 13.043 -10.663 1.00 0.36 C ATOM 131 C ASN A 8 3.980 13.958 -11.708 1.00 0.57 C ATOM 132 O ASN A 8 4.428 15.081 -11.873 1.00 -0.57 O ATOM 133 CB ASN A 8 6.078 13.349 -10.408 1.00 0.06 C ATOM 134 CG ASN A 8 6.345 13.876 -9.023 1.00 0.57 C ATOM 135 OD1 ASN A 8 5.946 14.989 -8.723 1.00 -0.57 O ATOM 136 ND2 ASN A 8 7.020 13.104 -8.144 1.00 -0.80 N ATOM 0 H ASN A 8 5.160 11.329 -11.739 1.00 -0.73 H new ATOM 0 HA ASN A 8 4.033 13.214 -9.735 1.00 0.36 H new ATOM 0 HB2 ASN A 8 6.660 12.440 -10.563 1.00 0.06 H new ATOM 0 HB3 ASN A 8 6.424 14.078 -11.141 1.00 0.06 H new ATOM 0 HD21 ASN A 8 7.208 13.448 -7.202 1.00 -0.80 H new ATOM 0 HD22 ASN A 8 7.342 12.177 -8.422 1.00 -0.80 H new ATOM 143 N LYS A 9 2.950 13.472 -12.430 1.00 -0.73 N ATOM 144 CA LYS A 9 2.329 14.243 -13.497 1.00 0.36 C ATOM 145 C LYS A 9 0.832 14.041 -13.459 1.00 0.57 C ATOM 146 O LYS A 9 0.114 15.027 -13.416 1.00 -0.57 O ATOM 147 CB LYS A 9 2.937 13.804 -14.855 1.00 0.00 C ATOM 148 CG LYS A 9 2.943 14.942 -15.903 1.00 0.00 C ATOM 149 CD LYS A 9 4.020 16.011 -15.583 1.00 0.00 C ATOM 150 CE LYS A 9 4.212 16.972 -16.780 1.00 0.50 C ATOM 151 NZ LYS A 9 5.012 18.149 -16.386 1.00 -0.85 N ATOM 0 H LYS A 9 2.540 12.550 -12.285 1.00 -0.73 H new ATOM 0 HA LYS A 9 2.523 15.308 -13.365 1.00 0.36 H new ATOM 0 HB2 LYS A 9 3.958 13.457 -14.696 1.00 0.00 H new ATOM 0 HB3 LYS A 9 2.370 12.959 -15.246 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.128 14.524 -16.893 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.961 15.413 -15.934 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.726 16.577 -14.700 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.965 15.522 -15.348 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.707 16.447 -17.597 1.00 0.50 H new ATOM 0 HE3 LYS A 9 3.240 17.296 -17.152 1.00 0.50 H new ATOM 0 HZ1 LYS A 9 4.813 18.937 -17.035 1.00 -0.85 H new ATOM 0 HZ2 LYS A 9 4.764 18.428 -15.415 1.00 -0.85 H new ATOM 0 HZ3 LYS A 9 6.024 17.912 -16.430 1.00 -0.85 H new ATOM 165 N CYS A 10 0.344 12.781 -13.457 1.00 -0.73 N ATOM 166 CA CYS A 10 -1.076 12.526 -13.259 1.00 0.36 C ATOM 167 C CYS A 10 -1.370 11.830 -11.945 1.00 0.57 C ATOM 168 O CYS A 10 -2.528 11.520 -11.715 1.00 -0.57 O ATOM 169 CB CYS A 10 -1.535 11.638 -14.429 1.00 0.05 C ATOM 170 SG CYS A 10 -0.719 10.042 -14.256 1.00 -1.05 S ATOM 0 H CYS A 10 0.913 11.945 -13.589 1.00 -0.73 H new ATOM 0 HA CYS A 10 -1.609 13.476 -13.227 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -2.618 11.517 -14.416 1.00 0.05 H new ATOM 0 HB3 CYS A 10 -1.277 12.098 -15.383 1.00 0.05 H new ATOM 175 N CYS A 11 -0.379 11.571 -11.059 1.00 -0.73 N ATOM 176 CA CYS A 11 -0.677 10.963 -9.765 1.00 0.36 C ATOM 177 C CYS A 11 -1.227 9.560 -9.874 1.00 0.57 C ATOM 178 O CYS A 11 -1.834 9.083 -8.929 1.00 -0.57 O ATOM 179 CB CYS A 11 -1.599 11.888 -8.935 1.00 0.23 C ATOM 180 SG CYS A 11 -1.015 13.612 -9.084 1.00 -0.41 S ATOM 0 H CYS A 11 0.608 11.772 -11.222 1.00 -0.73 H new ATOM 0 HA CYS A 11 0.270 10.856 -9.236 1.00 0.36 H new ATOM 0 HB2 CYS A 11 -2.627 11.808 -9.288 1.00 0.23 H new ATOM 0 HB3 CYS A 11 -1.597 11.580 -7.889 1.00 0.23 H new ATOM 0 HG CYS A 11 -1.788 14.394 -8.390 1.00 -0.41 H new ATOM 186 N LEU A 12 -1.021 8.881 -11.021 1.00 -0.73 N ATOM 187 CA LEU A 12 -1.571 7.552 -11.211 1.00 0.36 C ATOM 188 C LEU A 12 -0.640 6.538 -10.591 1.00 0.57 C ATOM 189 O LEU A 12 0.551 6.568 -10.859 1.00 -0.57 O ATOM 190 CB LEU A 12 -1.805 7.261 -12.717 1.00 0.00 C ATOM 191 CG LEU A 12 -2.461 5.887 -13.051 1.00 0.00 C ATOM 192 CD1 LEU A 12 -1.438 4.730 -13.189 1.00 0.00 C ATOM 193 CD2 LEU A 12 -3.673 5.492 -12.174 1.00 0.00 C ATOM 0 H LEU A 12 -0.483 9.237 -11.811 1.00 -0.73 H new ATOM 0 HA LEU A 12 -2.541 7.487 -10.718 1.00 0.36 H new ATOM 0 HB2 LEU A 12 -2.434 8.051 -13.126 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.846 7.318 -13.232 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.886 6.058 -14.040 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.965 3.804 -13.422 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.736 4.959 -13.990 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.894 4.612 -12.252 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.051 4.520 -12.492 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.364 5.437 -11.130 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.459 6.240 -12.281 1.00 0.00 H new ATOM 205 N ASN A 13 -1.200 5.637 -9.760 1.00 -0.73 N ATOM 206 CA ASN A 13 -0.434 4.533 -9.197 1.00 0.36 C ATOM 207 C ASN A 13 -0.044 3.506 -10.239 1.00 0.57 C ATOM 208 O ASN A 13 -0.944 2.846 -10.733 1.00 -0.57 O ATOM 209 CB ASN A 13 -1.282 3.870 -8.081 1.00 0.06 C ATOM 210 CG ASN A 13 -0.810 2.471 -7.805 1.00 0.57 C ATOM 211 OD1 ASN A 13 0.063 2.314 -6.971 1.00 -0.57 O ATOM 212 ND2 ASN A 13 -1.363 1.444 -8.480 1.00 -0.80 N ATOM 0 H ASN A 13 -2.178 5.661 -9.471 1.00 -0.73 H new ATOM 0 HA ASN A 13 0.497 4.930 -8.792 1.00 0.36 H new ATOM 0 HB2 ASN A 13 -1.219 4.465 -7.170 1.00 0.06 H new ATOM 0 HB3 ASN A 13 -2.330 3.852 -8.378 1.00 0.06 H new ATOM 0 HD21 ASN A 13 -1.052 0.489 -8.300 1.00 -0.80 H new ATOM 0 HD22 ASN A 13 -2.092 1.621 -9.171 1.00 -0.80 H new ATOM 219 N ASN A 14 1.262 3.342 -10.570 1.00 -0.73 N ATOM 220 CA ASN A 14 1.679 2.324 -11.535 1.00 0.36 C ATOM 221 C ASN A 14 2.512 1.251 -10.883 1.00 0.57 C ATOM 222 O ASN A 14 3.210 1.532 -9.920 1.00 -0.57 O ATOM 223 CB ASN A 14 2.613 2.878 -12.631 1.00 0.06 C ATOM 224 CG ASN A 14 1.825 3.774 -13.531 1.00 0.57 C ATOM 225 OD1 ASN A 14 1.141 3.287 -14.417 1.00 -0.57 O ATOM 226 ND2 ASN A 14 1.893 5.095 -13.317 1.00 -0.80 N ATOM 0 H ASN A 14 2.025 3.898 -10.183 1.00 -0.73 H new ATOM 0 HA ASN A 14 0.739 1.955 -11.946 1.00 0.36 H new ATOM 0 HB2 ASN A 14 3.439 3.428 -12.180 1.00 0.06 H new ATOM 0 HB3 ASN A 14 3.050 2.059 -13.203 1.00 0.06 H new ATOM 0 HD21 ASN A 14 1.360 5.735 -13.906 1.00 -0.80 H new ATOM 0 HD22 ASN A 14 2.477 5.460 -12.565 1.00 -0.80 H new ATOM 233 N PHE A 15 2.446 0.021 -11.437 1.00 -0.73 N ATOM 234 CA PHE A 15 3.157 -1.105 -10.842 1.00 0.36 C ATOM 235 C PHE A 15 4.637 -0.822 -10.699 1.00 0.57 C ATOM 236 O PHE A 15 5.194 -0.060 -11.477 1.00 -0.57 O ATOM 237 CB PHE A 15 2.991 -2.423 -11.657 1.00 0.14 C ATOM 238 CG PHE A 15 2.561 -3.597 -10.770 1.00 -0.14 C ATOM 239 CD1 PHE A 15 3.515 -4.393 -10.130 1.00 -0.15 C ATOM 240 CD2 PHE A 15 1.203 -3.890 -10.607 1.00 -0.15 C ATOM 241 CE1 PHE A 15 3.116 -5.473 -9.341 1.00 -0.15 C ATOM 242 CE2 PHE A 15 0.804 -4.994 -9.851 1.00 -0.15 C ATOM 243 CZ PHE A 15 1.761 -5.787 -9.217 1.00 -0.15 C ATOM 0 H PHE A 15 1.916 -0.204 -12.279 1.00 -0.73 H new ATOM 0 HA PHE A 15 2.706 -1.238 -9.859 1.00 0.36 H new ATOM 0 HB2 PHE A 15 2.251 -2.272 -12.443 1.00 0.14 H new ATOM 0 HB3 PHE A 15 3.933 -2.666 -12.149 1.00 0.14 H new ATOM 0 HD1 PHE A 15 4.566 -4.171 -10.246 1.00 -0.15 H new ATOM 0 HD2 PHE A 15 0.459 -3.258 -11.069 1.00 -0.15 H new ATOM 0 HE1 PHE A 15 3.856 -6.067 -8.826 1.00 -0.15 H new ATOM 0 HE2 PHE A 15 -0.245 -5.234 -9.757 1.00 -0.15 H new ATOM 0 HZ PHE A 15 1.455 -6.641 -8.632 1.00 -0.15 H new ATOM 253 N ARG A 16 5.292 -1.455 -9.702 1.00 -0.73 N ATOM 254 CA ARG A 16 6.729 -1.257 -9.515 1.00 0.36 C ATOM 255 C ARG A 16 7.516 -1.923 -10.613 1.00 0.57 C ATOM 256 O ARG A 16 8.004 -3.028 -10.450 1.00 -0.57 O ATOM 257 CB ARG A 16 7.264 -1.689 -8.126 1.00 0.00 C ATOM 258 CG ARG A 16 7.420 -0.557 -7.071 1.00 0.00 C ATOM 259 CD ARG A 16 8.884 -0.042 -6.993 1.00 0.33 C ATOM 260 NE ARG A 16 9.316 0.624 -8.222 1.00 -0.84 N ATOM 261 CZ ARG A 16 10.560 0.762 -8.612 1.00 1.20 C ATOM 262 NH1 ARG A 16 11.589 0.385 -7.899 1.00 -0.97 N ATOM 263 NH2 ARG A 16 10.782 1.314 -9.780 1.00 -0.97 N ATOM 0 H ARG A 16 4.855 -2.090 -9.034 1.00 -0.73 H new ATOM 0 HA ARG A 16 6.874 -0.178 -9.565 1.00 0.36 H new ATOM 0 HB2 ARG A 16 6.593 -2.446 -7.720 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.235 -2.165 -8.265 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.756 0.270 -7.324 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.111 -0.926 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.976 0.652 -6.157 1.00 0.33 H new ATOM 0 HD3 ARG A 16 9.549 -0.881 -6.786 1.00 0.33 H new ATOM 0 HE ARG A 16 8.590 1.013 -8.824 1.00 -0.84 H new ATOM 0 HH11 ARG A 16 11.446 -0.043 -6.984 1.00 -0.97 H new ATOM 0 HH12 ARG A 16 12.534 0.519 -8.257 1.00 -0.97 H new ATOM 0 HH21 ARG A 16 9.998 1.622 -10.356 1.00 -0.97 H new ATOM 0 HH22 ARG A 16 11.738 1.436 -10.113 1.00 -0.97 H new ATOM 277 N LYS A 17 7.656 -1.228 -11.758 1.00 -0.73 N ATOM 278 CA LYS A 17 8.410 -1.778 -12.870 1.00 0.36 C ATOM 279 C LYS A 17 8.338 -0.812 -14.025 1.00 0.57 C ATOM 280 O LYS A 17 9.362 -0.492 -14.607 1.00 -0.57 O ATOM 281 CB LYS A 17 7.808 -3.130 -13.341 1.00 0.00 C ATOM 282 CG LYS A 17 8.887 -4.239 -13.308 1.00 0.00 C ATOM 283 CD LYS A 17 8.341 -5.582 -13.854 1.00 0.00 C ATOM 284 CE LYS A 17 8.402 -5.648 -15.401 1.00 0.50 C ATOM 285 NZ LYS A 17 8.022 -6.991 -15.888 1.00 -0.85 N ATOM 0 H LYS A 17 7.260 -0.303 -11.924 1.00 -0.73 H new ATOM 0 HA LYS A 17 9.437 -1.939 -12.543 1.00 0.36 H new ATOM 0 HB2 LYS A 17 6.972 -3.407 -12.699 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.413 -3.028 -14.352 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.748 -3.928 -13.900 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.237 -4.377 -12.285 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.918 -6.406 -13.433 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.310 -5.714 -13.526 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.734 -4.900 -15.827 1.00 0.50 H new ATOM 0 HE3 LYS A 17 9.409 -5.406 -15.740 1.00 0.50 H new ATOM 0 HZ1 LYS A 17 8.071 -7.010 -16.927 1.00 -0.85 H new ATOM 0 HZ2 LYS A 17 8.676 -7.700 -15.498 1.00 -0.85 H new ATOM 0 HZ3 LYS A 17 7.052 -7.209 -15.583 1.00 -0.85 H new ATOM 299 N ARG A 18 7.109 -0.358 -14.356 1.00 -0.73 N ATOM 300 CA ARG A 18 6.955 0.563 -15.469 1.00 0.36 C ATOM 301 C ARG A 18 8.010 1.647 -15.370 1.00 0.57 C ATOM 302 O ARG A 18 7.968 2.451 -14.455 1.00 -0.57 O ATOM 303 CB ARG A 18 5.518 1.171 -15.564 1.00 0.00 C ATOM 304 CG ARG A 18 4.947 1.141 -16.999 1.00 0.00 C ATOM 305 CD ARG A 18 4.355 -0.255 -17.307 1.00 0.33 C ATOM 306 NE ARG A 18 4.221 -0.462 -18.744 1.00 -0.84 N ATOM 307 CZ ARG A 18 3.895 -1.614 -19.277 1.00 1.20 C ATOM 308 NH1 ARG A 18 3.608 -2.674 -18.564 1.00 -0.97 N ATOM 309 NH2 ARG A 18 3.860 -1.712 -20.580 1.00 -0.97 N ATOM 0 H ARG A 18 6.245 -0.612 -13.878 1.00 -0.73 H new ATOM 0 HA ARG A 18 7.095 0.000 -16.392 1.00 0.36 H new ATOM 0 HB2 ARG A 18 4.851 0.620 -14.901 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.540 2.201 -15.209 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.176 1.904 -17.108 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.733 1.378 -17.716 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.997 -1.027 -16.883 1.00 0.33 H new ATOM 0 HD3 ARG A 18 3.380 -0.354 -16.830 1.00 0.33 H new ATOM 0 HE ARG A 18 4.389 0.329 -19.365 1.00 -0.84 H new ATOM 0 HH11 ARG A 18 3.632 -2.625 -17.545 1.00 -0.97 H new ATOM 0 HH12 ARG A 18 3.360 -3.548 -19.027 1.00 -0.97 H new ATOM 0 HH21 ARG A 18 4.084 -0.902 -21.159 1.00 -0.97 H new ATOM 0 HH22 ARG A 18 3.609 -2.598 -21.018 1.00 -0.97 H new ATOM 323 N LEU A 19 8.983 1.695 -16.303 1.00 -0.73 N ATOM 324 CA LEU A 19 9.932 2.803 -16.306 1.00 0.36 C ATOM 325 C LEU A 19 9.214 4.119 -16.428 1.00 0.57 C ATOM 326 O LEU A 19 9.783 5.123 -16.031 1.00 -0.57 O ATOM 327 CB LEU A 19 10.905 2.690 -17.510 1.00 0.00 C ATOM 328 CG LEU A 19 12.137 1.806 -17.171 1.00 0.00 C ATOM 329 CD1 LEU A 19 12.815 1.354 -18.490 1.00 0.00 C ATOM 330 CD2 LEU A 19 13.132 2.561 -16.241 1.00 0.00 C ATOM 0 H LEU A 19 9.123 1.000 -17.037 1.00 -0.73 H new ATOM 0 HA LEU A 19 10.483 2.756 -15.366 1.00 0.36 H new ATOM 0 HB2 LEU A 19 10.378 2.267 -18.366 1.00 0.00 H new ATOM 0 HB3 LEU A 19 11.240 3.685 -17.802 1.00 0.00 H new ATOM 0 HG LEU A 19 11.808 0.922 -16.624 1.00 0.00 H new ATOM 0 HD11 LEU A 19 13.681 0.733 -18.260 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.105 0.780 -19.086 1.00 0.00 H new ATOM 0 HD13 LEU A 19 13.136 2.230 -19.053 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.984 1.918 -16.021 1.00 0.00 H new ATOM 0 HD22 LEU A 19 13.480 3.466 -16.739 1.00 0.00 H new ATOM 0 HD23 LEU A 19 12.630 2.828 -15.311 1.00 0.00 H new ATOM 342 N LYS A 20 7.981 4.144 -16.971 1.00 -0.73 N ATOM 343 CA LYS A 20 7.305 5.415 -17.126 1.00 0.36 C ATOM 344 C LYS A 20 5.830 5.227 -16.956 1.00 0.57 C ATOM 345 O LYS A 20 5.336 4.127 -17.139 1.00 -0.57 O ATOM 346 CB LYS A 20 7.621 6.019 -18.514 1.00 0.00 C ATOM 347 CG LYS A 20 7.247 5.066 -19.675 1.00 0.00 C ATOM 348 CD LYS A 20 7.736 5.682 -21.009 1.00 0.00 C ATOM 349 CE LYS A 20 6.943 5.163 -22.236 1.00 0.50 C ATOM 350 NZ LYS A 20 6.986 6.142 -23.345 1.00 -0.85 N ATOM 0 H LYS A 20 7.463 3.327 -17.293 1.00 -0.73 H new ATOM 0 HA LYS A 20 7.660 6.107 -16.362 1.00 0.36 H new ATOM 0 HB2 LYS A 20 7.079 6.958 -18.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.684 6.255 -18.570 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.704 4.088 -19.522 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.168 4.913 -19.704 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.647 6.767 -20.957 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.794 5.455 -21.143 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.360 4.212 -22.568 1.00 0.50 H new ATOM 0 HE3 LYS A 20 5.908 4.975 -21.952 1.00 0.50 H new ATOM 0 HZ1 LYS A 20 6.448 5.773 -24.155 1.00 -0.85 H new ATOM 0 HZ2 LYS A 20 6.566 7.040 -23.031 1.00 -0.85 H new ATOM 0 HZ3 LYS A 20 7.974 6.302 -23.629 1.00 -0.85 H new ATOM 364 N CYS A 21 5.131 6.311 -16.585 1.00 -0.73 N ATOM 365 CA CYS A 21 3.720 6.185 -16.296 1.00 0.36 C ATOM 366 C CYS A 21 2.969 5.674 -17.493 1.00 0.57 C ATOM 367 O CYS A 21 3.130 6.230 -18.567 1.00 -0.57 O ATOM 368 CB CYS A 21 3.219 7.574 -15.871 1.00 0.05 C ATOM 369 SG CYS A 21 1.463 7.433 -15.558 1.00 -1.05 S ATOM 0 H CYS A 21 5.516 7.250 -16.484 1.00 -0.73 H new ATOM 0 HA CYS A 21 3.553 5.462 -15.497 1.00 0.36 H new ATOM 0 HB2 CYS A 21 3.742 7.915 -14.978 1.00 0.05 H new ATOM 0 HB3 CYS A 21 3.412 8.308 -16.653 1.00 0.05 H new ATOM 374 N PHE A 22 2.145 4.618 -17.326 1.00 -0.73 N ATOM 375 CA PHE A 22 1.399 4.095 -18.461 1.00 0.36 C ATOM 376 C PHE A 22 0.185 4.942 -18.767 1.00 0.57 C ATOM 377 O PHE A 22 -0.328 4.882 -19.872 1.00 -0.57 O ATOM 378 CB PHE A 22 0.990 2.638 -18.116 1.00 0.14 C ATOM 379 CG PHE A 22 0.836 1.778 -19.370 1.00 -0.14 C ATOM 380 CD1 PHE A 22 1.929 1.609 -20.226 1.00 -0.15 C ATOM 381 CD2 PHE A 22 -0.376 1.149 -19.666 1.00 -0.15 C ATOM 382 CE1 PHE A 22 1.803 0.847 -21.388 1.00 -0.15 C ATOM 383 CE2 PHE A 22 -0.483 0.335 -20.795 1.00 -0.15 C ATOM 384 CZ PHE A 22 0.608 0.174 -21.650 1.00 -0.15 C ATOM 0 H PHE A 22 1.990 4.133 -16.442 1.00 -0.73 H new ATOM 0 HA PHE A 22 2.020 4.116 -19.357 1.00 0.36 H new ATOM 0 HB2 PHE A 22 1.741 2.195 -17.462 1.00 0.14 H new ATOM 0 HB3 PHE A 22 0.051 2.646 -17.563 1.00 0.14 H new ATOM 0 HD1 PHE A 22 2.875 2.071 -19.986 1.00 -0.15 H new ATOM 0 HD2 PHE A 22 -1.230 1.293 -19.021 1.00 -0.15 H new ATOM 0 HE1 PHE A 22 2.627 0.778 -22.083 1.00 -0.15 H new ATOM 0 HE2 PHE A 22 -1.413 -0.172 -21.007 1.00 -0.15 H new ATOM 0 HZ PHE A 22 0.528 -0.470 -22.513 1.00 -0.15 H new ATOM 394 N ARG A 23 -0.285 5.734 -17.783 1.00 -0.73 N ATOM 395 CA ARG A 23 -1.453 6.585 -17.975 1.00 0.36 C ATOM 396 C ARG A 23 -1.138 7.796 -18.827 1.00 0.57 C ATOM 397 O ARG A 23 -1.674 7.893 -19.918 1.00 -0.57 O ATOM 398 CB ARG A 23 -2.003 7.015 -16.586 1.00 0.00 C ATOM 399 CG ARG A 23 -3.504 7.417 -16.628 1.00 0.00 C ATOM 400 CD ARG A 23 -3.907 8.643 -15.748 1.00 0.33 C ATOM 401 NE ARG A 23 -4.677 8.341 -14.539 1.00 -0.84 N ATOM 402 CZ ARG A 23 -5.266 9.255 -13.800 1.00 1.20 C ATOM 403 NH1 ARG A 23 -5.248 10.534 -14.077 1.00 -0.97 N ATOM 404 NH2 ARG A 23 -5.918 8.877 -12.728 1.00 -0.97 N ATOM 0 H ARG A 23 0.132 5.795 -16.854 1.00 -0.73 H new ATOM 0 HA ARG A 23 -2.212 6.014 -18.510 1.00 0.36 H new ATOM 0 HB2 ARG A 23 -1.871 6.196 -15.879 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -1.417 7.855 -16.213 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.774 7.632 -17.662 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.099 6.559 -16.315 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.998 9.168 -15.454 1.00 0.33 H new ATOM 0 HD3 ARG A 23 -4.488 9.331 -16.362 1.00 0.33 H new ATOM 0 HE ARG A 23 -4.761 7.365 -14.254 1.00 -0.84 H new ATOM 0 HH11 ARG A 23 -4.757 10.869 -14.906 1.00 -0.97 H new ATOM 0 HH12 ARG A 23 -5.725 11.195 -13.464 1.00 -0.97 H new ATOM 0 HH21 ARG A 23 -5.962 7.889 -12.480 1.00 -0.97 H new ATOM 0 HH22 ARG A 23 -6.382 9.571 -12.142 1.00 -0.97 H new ATOM 418 N CYS A 24 -0.288 8.739 -18.358 1.00 -0.73 N ATOM 419 CA CYS A 24 0.038 9.910 -19.157 1.00 0.36 C ATOM 420 C CYS A 24 1.140 9.557 -20.127 1.00 0.57 C ATOM 421 O CYS A 24 1.286 10.272 -21.104 1.00 -0.57 O ATOM 422 CB CYS A 24 0.369 11.141 -18.263 1.00 0.05 C ATOM 423 SG CYS A 24 1.858 11.020 -17.220 1.00 -1.05 S ATOM 0 H CYS A 24 0.169 8.701 -17.447 1.00 -0.73 H new ATOM 0 HA CYS A 24 -0.833 10.211 -19.740 1.00 0.36 H new ATOM 0 HB2 CYS A 24 0.477 12.012 -18.910 1.00 0.05 H new ATOM 0 HB3 CYS A 24 -0.486 11.330 -17.614 1.00 0.05 H new ATOM 428 N GLY A 25 1.924 8.475 -19.896 1.00 -0.73 N ATOM 429 CA GLY A 25 3.009 8.147 -20.814 1.00 0.36 C ATOM 430 C GLY A 25 4.317 8.760 -20.369 1.00 0.57 C ATOM 431 O GLY A 25 5.345 8.373 -20.903 1.00 -0.57 O ATOM 0 H GLY A 25 1.820 7.841 -19.104 1.00 -0.73 H new ATOM 0 HA2 GLY A 25 3.117 7.064 -20.879 1.00 0.36 H new ATOM 0 HA3 GLY A 25 2.761 8.503 -21.814 1.00 0.36 H new ATOM 435 N ALA A 26 4.302 9.721 -19.420 1.00 -0.73 N ATOM 436 CA ALA A 26 5.517 10.416 -19.025 1.00 0.36 C ATOM 437 C ALA A 26 6.256 9.649 -17.957 1.00 0.57 C ATOM 438 O ALA A 26 5.672 8.803 -17.301 1.00 -0.57 O ATOM 439 CB ALA A 26 5.179 11.831 -18.492 1.00 0.00 C ATOM 0 H ALA A 26 3.463 10.022 -18.925 1.00 -0.73 H new ATOM 0 HA ALA A 26 6.153 10.499 -19.906 1.00 0.36 H new ATOM 0 HB1 ALA A 26 6.098 12.339 -18.200 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.680 12.404 -19.273 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.521 11.746 -17.627 1.00 0.00 H new ATOM 445 N ASP A 27 7.561 9.930 -17.769 1.00 -0.73 N ATOM 446 CA ASP A 27 8.321 9.191 -16.766 1.00 0.36 C ATOM 447 C ASP A 27 7.742 9.382 -15.385 1.00 0.57 C ATOM 448 O ASP A 27 6.870 10.214 -15.199 1.00 -0.57 O ATOM 449 CB ASP A 27 9.826 9.538 -16.764 1.00 -0.11 C ATOM 450 CG ASP A 27 10.690 8.399 -16.300 1.00 0.91 C ATOM 451 OD1 ASP A 27 10.711 8.165 -15.058 1.00 -0.90 O ATOM 452 OD2 ASP A 27 11.336 7.740 -17.157 1.00 -0.90 O ATOM 0 H ASP A 27 8.087 10.638 -18.282 1.00 -0.73 H new ATOM 0 HA ASP A 27 8.235 8.141 -17.046 1.00 0.36 H new ATOM 0 HB2 ASP A 27 10.128 9.829 -17.770 1.00 -0.11 H new ATOM 0 HB3 ASP A 27 9.994 10.400 -16.119 1.00 -0.11 H new ATOM 457 N LYS A 28 8.246 8.622 -14.394 1.00 -0.73 N ATOM 458 CA LYS A 28 7.707 8.703 -13.047 1.00 0.36 C ATOM 459 C LYS A 28 7.879 10.117 -12.556 1.00 0.57 C ATOM 460 O LYS A 28 6.898 10.716 -12.150 1.00 -0.57 O ATOM 461 CB LYS A 28 8.478 7.759 -12.085 1.00 0.00 C ATOM 462 CG LYS A 28 8.464 6.274 -12.544 1.00 0.00 C ATOM 463 CD LYS A 28 9.726 5.494 -12.100 1.00 0.00 C ATOM 464 CE LYS A 28 9.526 4.872 -10.693 1.00 0.50 C ATOM 465 NZ LYS A 28 10.768 4.930 -9.900 1.00 -0.85 N ATOM 0 H LYS A 28 9.013 7.959 -14.509 1.00 -0.73 H new ATOM 0 HA LYS A 28 6.658 8.409 -13.067 1.00 0.36 H new ATOM 0 HB2 LYS A 28 9.511 8.098 -12.004 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.040 7.829 -11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.579 5.783 -12.140 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.383 6.235 -13.630 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.945 4.707 -12.822 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.586 6.163 -12.087 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.732 5.403 -10.168 1.00 0.50 H new ATOM 0 HE3 LYS A 28 9.204 3.835 -10.794 1.00 0.50 H new ATOM 0 HZ1 LYS A 28 10.603 4.507 -8.965 1.00 -0.85 H new ATOM 0 HZ2 LYS A 28 11.518 4.403 -10.391 1.00 -0.85 H new ATOM 0 HZ3 LYS A 28 11.060 5.921 -9.785 1.00 -0.85 H new ATOM 479 N PHE A 29 9.127 10.646 -12.611 1.00 -0.73 N ATOM 480 CA PHE A 29 9.406 11.998 -12.136 1.00 0.36 C ATOM 481 C PHE A 29 9.479 12.940 -13.315 1.00 0.57 C ATOM 482 O PHE A 29 10.111 13.975 -13.196 1.00 -0.57 O ATOM 483 CB PHE A 29 10.689 12.018 -11.252 1.00 0.14 C ATOM 484 CG PHE A 29 10.402 12.529 -9.832 1.00 -0.14 C ATOM 485 CD1 PHE A 29 10.402 13.900 -9.562 1.00 -0.15 C ATOM 486 CD2 PHE A 29 10.148 11.628 -8.792 1.00 -0.15 C ATOM 487 CE1 PHE A 29 10.202 14.364 -8.259 1.00 -0.15 C ATOM 488 CE2 PHE A 29 9.957 12.089 -7.488 1.00 -0.15 C ATOM 489 CZ PHE A 29 9.990 13.458 -7.218 1.00 -0.15 C ATOM 0 H PHE A 29 9.940 10.152 -12.978 1.00 -0.73 H new ATOM 0 HA PHE A 29 8.595 12.343 -11.495 1.00 0.36 H new ATOM 0 HB2 PHE A 29 11.108 11.013 -11.198 1.00 0.14 H new ATOM 0 HB3 PHE A 29 11.442 12.652 -11.720 1.00 0.14 H new ATOM 0 HD1 PHE A 29 10.557 14.605 -10.365 1.00 -0.15 H new ATOM 0 HD2 PHE A 29 10.099 10.569 -8.999 1.00 -0.15 H new ATOM 0 HE1 PHE A 29 10.211 15.425 -8.057 1.00 -0.15 H new ATOM 0 HE2 PHE A 29 9.784 11.385 -6.687 1.00 -0.15 H new ATOM 0 HZ PHE A 29 9.852 13.815 -6.208 1.00 -0.15 H new ATOM 499 N ASP A 30 8.833 12.602 -14.454 1.00 -0.73 N ATOM 500 CA ASP A 30 8.895 13.451 -15.641 1.00 0.36 C ATOM 501 C ASP A 30 10.333 13.715 -16.043 1.00 0.57 C ATOM 502 O ASP A 30 10.934 14.675 -15.592 1.00 -0.57 O ATOM 503 CB ASP A 30 8.109 14.755 -15.359 1.00 -0.11 C ATOM 504 CG ASP A 30 7.663 15.453 -16.618 1.00 0.91 C ATOM 505 OD1 ASP A 30 7.818 14.883 -17.731 1.00 -0.90 O ATOM 506 OD2 ASP A 30 7.129 16.594 -16.499 1.00 -0.90 O ATOM 0 H ASP A 30 8.273 11.757 -14.565 1.00 -0.73 H new ATOM 0 HA ASP A 30 8.432 12.946 -16.489 1.00 0.36 H new ATOM 0 HB2 ASP A 30 7.236 14.523 -14.749 1.00 -0.11 H new ATOM 0 HB3 ASP A 30 8.734 15.432 -14.776 1.00 -0.11 H new HETATM 511 N NH2 A 31 10.956 12.884 -16.903 1.00 -0.80 N TER 514 NH2 A 31 HETATM 515 ZN ZN A 32 1.442 9.808 -15.223 1.00 2.00 ZN