USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 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+ -172:sc= -0.0121 (180deg=-0.0475) USER MOD Single : A 10 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.41) USER MOD Single : A 12 ASN : amide:sc= 0.112 X(o=0.11,f=-0.1) USER MOD Single : A 15 LYS NZ :NH3+ -129:sc= 1.27 (180deg=0.745) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= 1.46 (180deg=1.31) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN :FLIP amide:sc= -0.863 F(o=-4,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.608 6.458 1.707 1.00 0.00 N ATOM 11 CA CYS A 2 -7.907 5.029 1.736 1.00 0.00 C ATOM 12 C CYS A 2 -6.977 4.285 2.687 1.00 0.00 C ATOM 13 O CYS A 2 -7.439 3.547 3.555 1.00 0.00 O ATOM 14 CB CYS A 2 -7.819 4.426 0.324 1.00 0.00 C ATOM 15 SG CYS A 2 -7.424 5.635 -0.990 1.00 0.00 S ATOM 0 HA CYS A 2 -8.927 4.914 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.059 3.645 0.322 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.769 3.947 0.087 1.00 0.00 H new ATOM 20 N LEU A 3 -5.673 4.489 2.531 1.00 0.00 N ATOM 21 CA LEU A 3 -4.699 3.828 3.393 1.00 0.00 C ATOM 22 C LEU A 3 -3.360 4.529 3.364 1.00 0.00 C ATOM 23 O LEU A 3 -3.084 5.342 2.484 1.00 0.00 O ATOM 24 CB LEU A 3 -4.545 2.360 2.999 1.00 0.00 C ATOM 25 CG LEU A 3 -5.694 1.449 3.435 1.00 0.00 C ATOM 26 CD1 LEU A 3 -5.395 0.006 3.080 1.00 0.00 C ATOM 27 CD2 LEU A 3 -5.955 1.583 4.929 1.00 0.00 C ATOM 0 H LEU A 3 -5.269 5.101 1.822 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.075 3.880 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.444 2.299 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.618 1.980 3.427 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.592 1.759 2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.224 -0.626 3.398 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.263 -0.084 2.002 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.482 -0.311 3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.776 0.926 5.215 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.058 1.304 5.482 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.218 2.615 5.161 1.00 0.00 H new ATOM 39 N GLU A 4 -2.535 4.214 4.354 1.00 0.00 N ATOM 40 CA GLU A 4 -1.229 4.820 4.466 1.00 0.00 C ATOM 41 C GLU A 4 -0.120 3.799 4.214 1.00 0.00 C ATOM 42 O GLU A 4 -0.367 2.715 3.687 1.00 0.00 O ATOM 43 CB GLU A 4 -1.056 5.462 5.844 1.00 0.00 C ATOM 44 CG GLU A 4 -0.370 6.820 5.800 1.00 0.00 C ATOM 45 CD GLU A 4 -0.918 7.783 6.834 1.00 0.00 C ATOM 46 OE1 GLU A 4 -2.114 7.670 7.176 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.152 8.651 7.302 1.00 0.00 O ATOM 0 H GLU A 4 -2.754 3.541 5.088 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.153 5.595 3.703 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.035 5.574 6.309 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.476 4.791 6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.700 6.688 5.963 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.491 7.252 4.807 1.00 0.00 H new ATOM 54 N PHE A 5 1.103 4.156 4.598 1.00 0.00 N ATOM 55 CA PHE A 5 2.254 3.277 4.415 1.00 0.00 C ATOM 56 C PHE A 5 2.086 1.967 5.178 1.00 0.00 C ATOM 57 O PHE A 5 1.680 1.959 6.340 1.00 0.00 O ATOM 58 CB PHE A 5 3.534 3.982 4.877 1.00 0.00 C ATOM 59 CG PHE A 5 4.766 3.126 4.771 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.977 2.324 3.660 1.00 0.00 C ATOM 61 CD2 PHE A 5 5.713 3.125 5.783 1.00 0.00 C ATOM 62 CE1 PHE A 5 6.107 1.536 3.562 1.00 0.00 C ATOM 63 CE2 PHE A 5 6.845 2.340 5.690 1.00 0.00 C ATOM 64 CZ PHE A 5 7.043 1.545 4.578 1.00 0.00 C ATOM 0 H PHE A 5 1.322 5.049 5.039 1.00 0.00 H new ATOM 0 HA PHE A 5 2.327 3.044 3.353 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.677 4.884 4.282 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.410 4.299 5.912 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.249 2.315 2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.564 3.745 6.654 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.259 0.914 2.692 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.575 2.348 6.486 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.928 0.931 4.503 1.00 0.00 H new ATOM 74 N TRP A 6 2.419 0.861 4.515 1.00 0.00 N ATOM 75 CA TRP A 6 2.334 -0.472 5.113 1.00 0.00 C ATOM 76 C TRP A 6 0.902 -1.004 5.154 1.00 0.00 C ATOM 77 O TRP A 6 0.659 -2.154 4.796 1.00 0.00 O ATOM 78 CB TRP A 6 2.929 -0.469 6.524 1.00 0.00 C ATOM 79 CG TRP A 6 3.239 -1.840 7.041 1.00 0.00 C ATOM 80 CD1 TRP A 6 3.561 -2.942 6.300 1.00 0.00 C ATOM 81 CD2 TRP A 6 3.253 -2.259 8.410 1.00 0.00 C ATOM 82 NE1 TRP A 6 3.776 -4.018 7.127 1.00 0.00 N ATOM 83 CE2 TRP A 6 3.594 -3.624 8.427 1.00 0.00 C ATOM 84 CE3 TRP A 6 3.013 -1.610 9.625 1.00 0.00 C ATOM 85 CZ2 TRP A 6 3.699 -4.352 9.609 1.00 0.00 C ATOM 86 CZ3 TRP A 6 3.118 -2.333 10.798 1.00 0.00 C ATOM 87 CH2 TRP A 6 3.459 -3.692 10.783 1.00 0.00 C ATOM 0 H TRP A 6 2.754 0.862 3.552 1.00 0.00 H new ATOM 0 HA TRP A 6 2.914 -1.139 4.475 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.842 0.126 6.524 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.230 0.018 7.204 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.636 -2.964 5.223 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.030 -4.958 6.823 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.750 -0.563 9.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.960 -5.400 9.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.934 -1.842 11.742 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.534 -4.229 11.717 1.00 0.00 H new ATOM 98 N TRP A 7 -0.044 -0.175 5.598 1.00 0.00 N ATOM 99 CA TRP A 7 -1.446 -0.590 5.691 1.00 0.00 C ATOM 100 C TRP A 7 -1.864 -1.424 4.479 1.00 0.00 C ATOM 101 O TRP A 7 -2.169 -0.889 3.413 1.00 0.00 O ATOM 102 CB TRP A 7 -2.355 0.634 5.838 1.00 0.00 C ATOM 103 CG TRP A 7 -2.254 1.287 7.187 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.435 0.918 8.216 1.00 0.00 C ATOM 105 CD2 TRP A 7 -2.998 2.421 7.655 1.00 0.00 C ATOM 106 NE1 TRP A 7 -1.621 1.753 9.292 1.00 0.00 N ATOM 107 CE2 TRP A 7 -2.575 2.683 8.973 1.00 0.00 C ATOM 108 CE3 TRP A 7 -3.978 3.240 7.088 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.098 3.729 9.729 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -4.495 4.278 7.840 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.055 4.514 9.148 1.00 0.00 C ATOM 0 H TRP A 7 0.133 0.784 5.898 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.551 -1.216 6.577 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.100 1.363 5.069 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.388 0.334 5.663 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.742 0.090 8.188 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.129 1.690 10.183 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.325 3.065 6.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.760 3.914 10.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.252 4.918 7.411 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.480 5.333 9.710 1.00 0.00 H new ATOM 122 N LYS A 8 -1.860 -2.746 4.660 1.00 0.00 N ATOM 123 CA LYS A 8 -2.220 -3.685 3.597 1.00 0.00 C ATOM 124 C LYS A 8 -3.463 -3.233 2.836 1.00 0.00 C ATOM 125 O LYS A 8 -4.282 -2.478 3.356 1.00 0.00 O ATOM 126 CB LYS A 8 -2.454 -5.078 4.185 1.00 0.00 C ATOM 127 CG LYS A 8 -3.597 -5.132 5.185 1.00 0.00 C ATOM 128 CD LYS A 8 -4.918 -5.452 4.506 1.00 0.00 C ATOM 129 CE LYS A 8 -5.285 -6.919 4.667 1.00 0.00 C ATOM 130 NZ LYS A 8 -4.252 -7.818 4.084 1.00 0.00 N ATOM 0 H LYS A 8 -1.609 -3.193 5.542 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.389 -3.717 2.892 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.659 -5.776 3.373 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.539 -5.416 4.673 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.384 -5.887 5.942 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.675 -4.175 5.702 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.706 -4.830 4.930 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.853 -5.206 3.446 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.409 -7.148 5.725 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.244 -7.108 4.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.600 -8.798 4.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.053 -7.529 3.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.380 -7.756 4.647 1.00 0.00 H new ATOM 144 N CYS A 9 -3.593 -3.706 1.600 1.00 0.00 N ATOM 145 CA CYS A 9 -4.733 -3.357 0.761 1.00 0.00 C ATOM 146 C CYS A 9 -5.487 -4.608 0.316 1.00 0.00 C ATOM 147 O CYS A 9 -5.228 -5.709 0.806 1.00 0.00 O ATOM 148 CB CYS A 9 -4.269 -2.552 -0.459 1.00 0.00 C ATOM 149 SG CYS A 9 -3.656 -3.559 -1.855 1.00 0.00 S ATOM 0 H CYS A 9 -2.921 -4.333 1.157 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.413 -2.742 1.350 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.099 -1.939 -0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.478 -1.870 -0.147 1.00 0.00 H new ATOM 154 N ASN A 10 -6.414 -4.430 -0.617 1.00 0.00 N ATOM 155 CA ASN A 10 -7.203 -5.540 -1.134 1.00 0.00 C ATOM 156 C ASN A 10 -7.295 -5.472 -2.658 1.00 0.00 C ATOM 157 O ASN A 10 -7.970 -4.599 -3.203 1.00 0.00 O ATOM 158 CB ASN A 10 -8.608 -5.520 -0.527 1.00 0.00 C ATOM 159 CG ASN A 10 -8.706 -6.358 0.733 1.00 0.00 C ATOM 160 OD1 ASN A 10 -7.697 -6.663 1.369 1.00 0.00 O ATOM 161 ND2 ASN A 10 -9.924 -6.734 1.101 1.00 0.00 N ATOM 0 H ASN A 10 -6.638 -3.525 -1.032 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.708 -6.470 -0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.887 -4.491 -0.299 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -9.323 -5.889 -1.262 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.052 -7.298 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.733 -6.459 0.544 1.00 0.00 H new ATOM 168 N PRO A 11 -6.615 -6.392 -3.374 1.00 0.00 N ATOM 169 CA PRO A 11 -6.632 -6.416 -4.842 1.00 0.00 C ATOM 170 C PRO A 11 -8.048 -6.507 -5.403 1.00 0.00 C ATOM 171 O PRO A 11 -8.540 -7.594 -5.704 1.00 0.00 O ATOM 172 CB PRO A 11 -5.828 -7.673 -5.202 1.00 0.00 C ATOM 173 CG PRO A 11 -5.744 -8.467 -3.943 1.00 0.00 C ATOM 174 CD PRO A 11 -5.782 -7.470 -2.822 1.00 0.00 C ATOM 0 HA PRO A 11 -6.215 -5.501 -5.264 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.320 -8.241 -5.992 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.835 -7.412 -5.568 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.574 -9.170 -3.869 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.826 -9.054 -3.912 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.217 -7.895 -1.917 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.784 -7.117 -2.560 1.00 0.00 H new ATOM 182 N ASN A 12 -8.695 -5.353 -5.537 1.00 0.00 N ATOM 183 CA ASN A 12 -10.056 -5.288 -6.061 1.00 0.00 C ATOM 184 C ASN A 12 -10.574 -3.855 -6.022 1.00 0.00 C ATOM 185 O ASN A 12 -11.162 -3.368 -6.987 1.00 0.00 O ATOM 186 CB ASN A 12 -10.983 -6.205 -5.256 1.00 0.00 C ATOM 187 CG ASN A 12 -11.626 -7.276 -6.116 1.00 0.00 C ATOM 188 OD1 ASN A 12 -12.617 -7.027 -6.802 1.00 0.00 O ATOM 189 ND2 ASN A 12 -11.062 -8.478 -6.082 1.00 0.00 N ATOM 0 H ASN A 12 -8.297 -4.447 -5.289 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.042 -5.626 -7.097 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.415 -6.678 -4.455 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.762 -5.606 -4.784 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.450 -9.239 -6.639 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.241 -8.640 -5.499 1.00 0.00 H new ATOM 196 N ASP A 13 -10.347 -3.184 -4.897 1.00 0.00 N ATOM 197 CA ASP A 13 -10.784 -1.804 -4.724 1.00 0.00 C ATOM 198 C ASP A 13 -9.592 -0.850 -4.702 1.00 0.00 C ATOM 199 O ASP A 13 -9.732 0.340 -4.986 1.00 0.00 O ATOM 200 CB ASP A 13 -11.590 -1.660 -3.432 1.00 0.00 C ATOM 201 CG ASP A 13 -12.199 -0.280 -3.280 1.00 0.00 C ATOM 202 OD1 ASP A 13 -12.332 0.425 -4.302 1.00 0.00 O ATOM 203 OD2 ASP A 13 -12.543 0.095 -2.140 1.00 0.00 O ATOM 0 H ASP A 13 -9.862 -3.575 -4.090 1.00 0.00 H new ATOM 0 HA ASP A 13 -11.418 -1.543 -5.572 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -12.383 -2.408 -3.417 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.943 -1.864 -2.579 1.00 0.00 H new ATOM 208 N ASP A 14 -8.417 -1.380 -4.365 1.00 0.00 N ATOM 209 CA ASP A 14 -7.199 -0.576 -4.306 1.00 0.00 C ATOM 210 C ASP A 14 -7.245 0.400 -3.135 1.00 0.00 C ATOM 211 O ASP A 14 -8.015 1.361 -3.146 1.00 0.00 O ATOM 212 CB ASP A 14 -6.997 0.189 -5.616 1.00 0.00 C ATOM 213 CG ASP A 14 -5.531 0.429 -5.925 1.00 0.00 C ATOM 214 OD1 ASP A 14 -4.754 0.654 -4.973 1.00 0.00 O ATOM 215 OD2 ASP A 14 -5.163 0.395 -7.117 1.00 0.00 O ATOM 0 H ASP A 14 -8.284 -2.363 -4.129 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.358 -1.253 -4.158 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.451 -0.370 -6.434 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.515 1.146 -5.558 1.00 0.00 H new ATOM 220 N LYS A 15 -6.415 0.147 -2.128 1.00 0.00 N ATOM 221 CA LYS A 15 -6.360 1.005 -0.949 1.00 0.00 C ATOM 222 C LYS A 15 -5.120 1.895 -0.982 1.00 0.00 C ATOM 223 O LYS A 15 -5.130 3.014 -0.460 1.00 0.00 O ATOM 224 CB LYS A 15 -6.373 0.162 0.323 1.00 0.00 C ATOM 225 CG LYS A 15 -7.371 -0.984 0.288 1.00 0.00 C ATOM 226 CD LYS A 15 -8.779 -0.507 0.609 1.00 0.00 C ATOM 227 CE LYS A 15 -9.525 -0.092 -0.649 1.00 0.00 C ATOM 228 NZ LYS A 15 -10.769 0.664 -0.332 1.00 0.00 N ATOM 0 H LYS A 15 -5.772 -0.644 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.241 1.646 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.375 -0.243 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.602 0.806 1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.359 -1.448 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.073 -1.749 1.004 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.328 -1.302 1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.731 0.335 1.300 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.875 0.523 -1.271 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.777 -0.978 -1.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.571 0.243 -0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.950 0.621 0.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.656 1.656 -0.622 1.00 0.00 H new ATOM 242 N CYS A 16 -4.059 1.401 -1.615 1.00 0.00 N ATOM 243 CA CYS A 16 -2.825 2.165 -1.739 1.00 0.00 C ATOM 244 C CYS A 16 -3.010 3.228 -2.811 1.00 0.00 C ATOM 245 O CYS A 16 -2.536 3.083 -3.938 1.00 0.00 O ATOM 246 CB CYS A 16 -1.654 1.250 -2.102 1.00 0.00 C ATOM 247 SG CYS A 16 -1.602 -0.307 -1.157 1.00 0.00 S ATOM 0 H CYS A 16 -4.031 0.478 -2.048 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.598 2.638 -0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.707 1.015 -3.165 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.721 1.791 -1.941 1.00 0.00 H new ATOM 252 N CYS A 17 -3.732 4.282 -2.457 1.00 0.00 N ATOM 253 CA CYS A 17 -4.021 5.361 -3.396 1.00 0.00 C ATOM 254 C CYS A 17 -3.157 6.591 -3.132 1.00 0.00 C ATOM 255 O CYS A 17 -3.153 7.532 -3.926 1.00 0.00 O ATOM 256 CB CYS A 17 -5.507 5.745 -3.332 1.00 0.00 C ATOM 257 SG CYS A 17 -6.575 4.537 -2.471 1.00 0.00 S ATOM 0 H CYS A 17 -4.129 4.415 -1.527 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.785 4.993 -4.394 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.597 6.709 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.878 5.877 -4.348 1.00 0.00 H new ATOM 262 N ARG A 18 -2.422 6.588 -2.025 1.00 0.00 N ATOM 263 CA ARG A 18 -1.562 7.715 -1.688 1.00 0.00 C ATOM 264 C ARG A 18 -0.539 7.955 -2.795 1.00 0.00 C ATOM 265 O ARG A 18 -0.030 7.010 -3.396 1.00 0.00 O ATOM 266 CB ARG A 18 -0.852 7.465 -0.356 1.00 0.00 C ATOM 267 CG ARG A 18 -0.734 8.707 0.515 1.00 0.00 C ATOM 268 CD ARG A 18 0.699 9.209 0.582 1.00 0.00 C ATOM 269 NE ARG A 18 0.769 10.669 0.583 1.00 0.00 N ATOM 270 CZ ARG A 18 0.422 11.427 1.621 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.019 10.869 2.741 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.516 12.747 1.537 1.00 0.00 N ATOM 0 H ARG A 18 -2.405 5.823 -1.350 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.183 8.605 -1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.392 6.695 0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.146 7.074 -0.554 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.377 9.493 0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.089 8.482 1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.177 8.823 1.482 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.259 8.820 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 18 1.103 11.134 -0.261 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.094 9.854 2.810 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.283 11.455 3.533 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.854 13.181 0.678 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.250 13.329 2.332 1.00 0.00 H new ATOM 286 N PRO A 19 -0.226 9.229 -3.085 1.00 0.00 N ATOM 287 CA PRO A 19 0.736 9.592 -4.128 1.00 0.00 C ATOM 288 C PRO A 19 1.989 8.747 -4.106 1.00 0.00 C ATOM 289 O PRO A 19 2.571 8.460 -5.152 1.00 0.00 O ATOM 290 CB PRO A 19 1.064 11.047 -3.802 1.00 0.00 C ATOM 291 CG PRO A 19 -0.177 11.575 -3.172 1.00 0.00 C ATOM 292 CD PRO A 19 -0.789 10.422 -2.418 1.00 0.00 C ATOM 0 HA PRO A 19 0.325 9.437 -5.126 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.915 11.120 -3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.322 11.607 -4.701 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.049 12.403 -2.500 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.865 11.956 -3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.527 10.451 -1.360 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.877 10.438 -2.477 1.00 0.00 H new ATOM 300 N LYS A 20 2.423 8.373 -2.920 1.00 0.00 N ATOM 301 CA LYS A 20 3.631 7.590 -2.794 1.00 0.00 C ATOM 302 C LYS A 20 3.365 6.157 -2.319 1.00 0.00 C ATOM 303 O LYS A 20 4.304 5.408 -2.045 1.00 0.00 O ATOM 304 CB LYS A 20 4.597 8.344 -1.888 1.00 0.00 C ATOM 305 CG LYS A 20 5.041 7.604 -0.632 1.00 0.00 C ATOM 306 CD LYS A 20 5.327 8.573 0.501 1.00 0.00 C ATOM 307 CE LYS A 20 4.084 9.367 0.869 1.00 0.00 C ATOM 308 NZ LYS A 20 4.195 9.991 2.217 1.00 0.00 N ATOM 0 H LYS A 20 1.961 8.597 -2.038 1.00 0.00 H new ATOM 0 HA LYS A 20 4.083 7.467 -3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.483 8.602 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.128 9.281 -1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.265 6.902 -0.327 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.935 7.018 -0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.683 8.023 1.373 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.125 9.255 0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.917 10.144 0.123 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.215 8.710 0.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.312 10.494 2.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.362 9.252 2.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.988 10.664 2.224 1.00 0.00 H new ATOM 322 N LEU A 21 2.094 5.768 -2.231 1.00 0.00 N ATOM 323 CA LEU A 21 1.747 4.416 -1.797 1.00 0.00 C ATOM 324 C LEU A 21 1.640 3.473 -2.991 1.00 0.00 C ATOM 325 O LEU A 21 1.535 3.915 -4.136 1.00 0.00 O ATOM 326 CB LEU A 21 0.427 4.414 -1.023 1.00 0.00 C ATOM 327 CG LEU A 21 0.546 4.684 0.477 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.817 4.589 1.146 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.524 3.712 1.118 1.00 0.00 C ATOM 0 H LEU A 21 1.295 6.363 -2.452 1.00 0.00 H new ATOM 0 HA LEU A 21 2.543 4.066 -1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.231 5.165 -1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.056 3.447 -1.164 1.00 0.00 H new ATOM 0 HG LEU A 21 0.927 5.696 0.615 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.713 4.784 2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.490 5.325 0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.226 3.590 0.998 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.596 3.919 2.186 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.172 2.691 0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.506 3.828 0.659 1.00 0.00 H new ATOM 341 N LYS A 22 1.664 2.173 -2.717 1.00 0.00 N ATOM 342 CA LYS A 22 1.565 1.166 -3.770 1.00 0.00 C ATOM 343 C LYS A 22 1.583 -0.243 -3.186 1.00 0.00 C ATOM 344 O LYS A 22 2.511 -0.615 -2.467 1.00 0.00 O ATOM 345 CB LYS A 22 2.712 1.329 -4.770 1.00 0.00 C ATOM 346 CG LYS A 22 4.072 1.494 -4.114 1.00 0.00 C ATOM 347 CD LYS A 22 5.125 1.937 -5.116 1.00 0.00 C ATOM 348 CE LYS A 22 6.471 2.162 -4.448 1.00 0.00 C ATOM 349 NZ LYS A 22 7.357 0.970 -4.567 1.00 0.00 N ATOM 0 H LYS A 22 1.751 1.791 -1.775 1.00 0.00 H new ATOM 0 HA LYS A 22 0.616 1.312 -4.286 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.737 0.459 -5.426 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.514 2.197 -5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.003 2.227 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.375 0.550 -3.660 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.227 1.182 -5.896 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.801 2.857 -5.603 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.961 3.025 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.319 2.397 -3.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.265 1.164 -4.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.902 0.152 -4.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.524 0.760 -5.572 1.00 0.00 H new ATOM 363 N CYS A 23 0.554 -1.026 -3.502 1.00 0.00 N ATOM 364 CA CYS A 23 0.459 -2.396 -3.010 1.00 0.00 C ATOM 365 C CYS A 23 1.409 -3.311 -3.778 1.00 0.00 C ATOM 366 O CYS A 23 1.017 -3.953 -4.752 1.00 0.00 O ATOM 367 CB CYS A 23 -0.980 -2.908 -3.126 1.00 0.00 C ATOM 368 SG CYS A 23 -1.645 -3.612 -1.582 1.00 0.00 S ATOM 0 H CYS A 23 -0.223 -0.735 -4.095 1.00 0.00 H new ATOM 0 HA CYS A 23 0.748 -2.402 -1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.622 -2.087 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.022 -3.667 -3.907 1.00 0.00 H new ATOM 373 N SER A 24 2.660 -3.360 -3.332 1.00 0.00 N ATOM 374 CA SER A 24 3.672 -4.190 -3.975 1.00 0.00 C ATOM 375 C SER A 24 3.408 -5.671 -3.726 1.00 0.00 C ATOM 376 O SER A 24 2.558 -6.033 -2.913 1.00 0.00 O ATOM 377 CB SER A 24 5.064 -3.817 -3.465 1.00 0.00 C ATOM 378 OG SER A 24 6.069 -4.228 -4.376 1.00 0.00 O ATOM 0 H SER A 24 2.998 -2.834 -2.526 1.00 0.00 H new ATOM 0 HA SER A 24 3.622 -4.009 -5.049 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.123 -2.739 -3.316 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.236 -4.283 -2.495 1.00 0.00 H new ATOM 0 HG SER A 24 6.950 -3.976 -4.027 1.00 0.00 H new ATOM 384 N LYS A 25 4.144 -6.521 -4.435 1.00 0.00 N ATOM 385 CA LYS A 25 3.992 -7.966 -4.297 1.00 0.00 C ATOM 386 C LYS A 25 4.894 -8.519 -3.194 1.00 0.00 C ATOM 387 O LYS A 25 4.789 -9.690 -2.829 1.00 0.00 O ATOM 388 CB LYS A 25 4.308 -8.659 -5.624 1.00 0.00 C ATOM 389 CG LYS A 25 5.747 -8.477 -6.077 1.00 0.00 C ATOM 390 CD LYS A 25 6.214 -9.643 -6.934 1.00 0.00 C ATOM 391 CE LYS A 25 5.543 -9.636 -8.297 1.00 0.00 C ATOM 392 NZ LYS A 25 6.139 -8.617 -9.205 1.00 0.00 N ATOM 0 H LYS A 25 4.852 -6.234 -5.111 1.00 0.00 H new ATOM 0 HA LYS A 25 2.957 -8.167 -4.021 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.098 -9.724 -5.527 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.641 -8.272 -6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.837 -7.550 -6.643 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.395 -8.383 -5.205 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.296 -9.593 -7.060 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.995 -10.581 -6.424 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.633 -10.623 -8.751 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.478 -9.436 -8.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.653 -8.645 -10.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.031 -7.672 -8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.149 -8.822 -9.341 1.00 0.00 H new ATOM 406 N LEU A 26 5.783 -7.678 -2.664 1.00 0.00 N ATOM 407 CA LEU A 26 6.696 -8.099 -1.604 1.00 0.00 C ATOM 408 C LEU A 26 5.936 -8.793 -0.477 1.00 0.00 C ATOM 409 O LEU A 26 6.301 -9.889 -0.052 1.00 0.00 O ATOM 410 CB LEU A 26 7.460 -6.893 -1.053 1.00 0.00 C ATOM 411 CG LEU A 26 8.415 -7.205 0.100 1.00 0.00 C ATOM 412 CD1 LEU A 26 9.548 -8.104 -0.373 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.967 -5.918 0.696 1.00 0.00 C ATOM 0 H LEU A 26 5.889 -6.705 -2.951 1.00 0.00 H new ATOM 0 HA LEU A 26 7.407 -8.808 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.030 -6.441 -1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.739 -6.148 -0.716 1.00 0.00 H new ATOM 0 HG LEU A 26 7.859 -7.733 0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.217 -8.315 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.136 -9.039 -0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.103 -7.603 -1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.645 -6.158 1.515 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.507 -5.364 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.145 -5.309 1.072 1.00 0.00 H new ATOM 425 N PHE A 27 4.874 -8.149 -0.006 1.00 0.00 N ATOM 426 CA PHE A 27 4.055 -8.708 1.066 1.00 0.00 C ATOM 427 C PHE A 27 2.570 -8.403 0.858 1.00 0.00 C ATOM 428 O PHE A 27 1.743 -8.724 1.712 1.00 0.00 O ATOM 429 CB PHE A 27 4.507 -8.175 2.431 1.00 0.00 C ATOM 430 CG PHE A 27 4.930 -6.728 2.430 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.360 -5.817 1.553 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.897 -6.281 3.318 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.747 -4.489 1.563 1.00 0.00 C ATOM 434 CE2 PHE A 27 6.287 -4.954 3.330 1.00 0.00 C ATOM 435 CZ PHE A 27 5.711 -4.058 2.453 1.00 0.00 C ATOM 0 H PHE A 27 4.559 -7.241 -0.348 1.00 0.00 H new ATOM 0 HA PHE A 27 4.189 -9.790 1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.692 -8.301 3.144 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.339 -8.783 2.787 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.606 -6.148 0.855 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.351 -6.977 4.008 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.295 -3.790 0.875 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.042 -4.619 4.026 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.014 -3.021 2.463 1.00 0.00 H new ATOM 445 N LYS A 28 2.232 -7.785 -0.273 1.00 0.00 N ATOM 446 CA LYS A 28 0.844 -7.442 -0.575 1.00 0.00 C ATOM 447 C LYS A 28 0.365 -6.297 0.313 1.00 0.00 C ATOM 448 O LYS A 28 -0.730 -6.347 0.875 1.00 0.00 O ATOM 449 CB LYS A 28 -0.065 -8.663 -0.395 1.00 0.00 C ATOM 450 CG LYS A 28 0.503 -9.939 -0.994 1.00 0.00 C ATOM 451 CD LYS A 28 0.269 -10.002 -2.495 1.00 0.00 C ATOM 452 CE LYS A 28 -1.183 -10.312 -2.818 1.00 0.00 C ATOM 453 NZ LYS A 28 -1.441 -10.294 -4.285 1.00 0.00 N ATOM 0 H LYS A 28 2.900 -7.512 -0.994 1.00 0.00 H new ATOM 0 HA LYS A 28 0.795 -7.119 -1.615 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.243 -8.819 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.032 -8.456 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.572 -9.994 -0.789 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.042 -10.803 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.549 -9.051 -2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.912 -10.766 -2.933 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.444 -11.291 -2.415 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.828 -9.583 -2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.442 -10.510 -4.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.217 -9.352 -4.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.844 -11.007 -4.751 1.00 0.00 H new ATOM 467 N LEU A 29 1.194 -5.264 0.434 1.00 0.00 N ATOM 468 CA LEU A 29 0.859 -4.102 1.251 1.00 0.00 C ATOM 469 C LEU A 29 1.342 -2.816 0.587 1.00 0.00 C ATOM 470 O LEU A 29 2.144 -2.854 -0.346 1.00 0.00 O ATOM 471 CB LEU A 29 1.480 -4.233 2.644 1.00 0.00 C ATOM 472 CG LEU A 29 0.845 -5.296 3.543 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.558 -6.628 3.381 1.00 0.00 C ATOM 474 CD2 LEU A 29 0.876 -4.852 4.998 1.00 0.00 C ATOM 0 H LEU A 29 2.104 -5.208 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.226 -4.058 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.540 -4.461 2.532 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.413 -3.268 3.146 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.195 -5.422 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.092 -7.371 4.028 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.487 -6.955 2.344 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.607 -6.515 3.655 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.420 -5.620 5.623 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.909 -4.697 5.309 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.321 -3.920 5.106 1.00 0.00 H new ATOM 486 N CYS A 30 0.853 -1.678 1.074 1.00 0.00 N ATOM 487 CA CYS A 30 1.242 -0.384 0.521 1.00 0.00 C ATOM 488 C CYS A 30 2.671 -0.031 0.919 1.00 0.00 C ATOM 489 O CYS A 30 3.006 -0.001 2.103 1.00 0.00 O ATOM 490 CB CYS A 30 0.280 0.713 0.992 1.00 0.00 C ATOM 491 SG CYS A 30 -1.481 0.299 0.777 1.00 0.00 S ATOM 0 H CYS A 30 0.190 -1.626 1.847 1.00 0.00 H new ATOM 0 HA CYS A 30 1.192 -0.454 -0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.468 0.919 2.046 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.496 1.631 0.445 1.00 0.00 H new ATOM 496 N ASN A 31 3.510 0.235 -0.077 1.00 0.00 N ATOM 497 CA ASN A 31 4.904 0.584 0.170 1.00 0.00 C ATOM 498 C ASN A 31 5.113 2.091 0.078 1.00 0.00 C ATOM 499 O ASN A 31 4.212 2.829 -0.323 1.00 0.00 O ATOM 500 CB ASN A 31 5.818 -0.128 -0.828 1.00 0.00 C ATOM 501 CG ASN A 31 5.757 -1.637 -0.696 1.00 0.00 C ATOM 502 OD1 ASN A 31 4.621 -2.216 -1.064 1.00 0.00 O flip ATOM 503 ND2 ASN A 31 6.719 -2.274 -0.268 1.00 0.00 N flip ATOM 0 H ASN A 31 3.249 0.215 -1.063 1.00 0.00 H new ATOM 0 HA ASN A 31 5.157 0.259 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.536 0.157 -1.842 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.845 0.206 -0.678 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.573 -1.787 0.003 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.662 -3.289 -0.185 1.00 0.00 H new ATOM 510 N PHE A 32 6.307 2.539 0.449 1.00 0.00 N ATOM 511 CA PHE A 32 6.643 3.957 0.408 1.00 0.00 C ATOM 512 C PHE A 32 7.874 4.197 -0.462 1.00 0.00 C ATOM 513 O PHE A 32 8.545 3.254 -0.881 1.00 0.00 O ATOM 514 CB PHE A 32 6.886 4.485 1.827 1.00 0.00 C ATOM 515 CG PHE A 32 5.846 5.461 2.311 1.00 0.00 C ATOM 516 CD1 PHE A 32 4.540 5.406 1.844 1.00 0.00 C ATOM 517 CD2 PHE A 32 6.178 6.434 3.240 1.00 0.00 C ATOM 518 CE1 PHE A 32 3.589 6.302 2.294 1.00 0.00 C ATOM 519 CE2 PHE A 32 5.231 7.333 3.694 1.00 0.00 C ATOM 520 CZ PHE A 32 3.935 7.267 3.220 1.00 0.00 C ATOM 0 H PHE A 32 7.061 1.938 0.783 1.00 0.00 H new ATOM 0 HA PHE A 32 5.803 4.496 -0.031 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.923 3.640 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.863 4.967 1.861 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.264 4.654 1.120 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.190 6.491 3.614 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.576 6.248 1.922 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.504 8.086 4.418 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.194 7.969 3.573 1.00 0.00 H new