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 Set 1.1: A 10 ASN :FLIP amide:sc= 0.635 F(o=-3.1,f=1.4) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 143:sc= 0.794 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -147:sc= -0.186 (180deg=-1.39!) USER MOD Single : A 20 LYS NZ :NH3+ -136:sc=-0.00777 (180deg=-0.0616) USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= -0.0615 (180deg=-0.468) USER MOD Single : A 24 SER OG : rot -156:sc= -0.189 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.902 K(o=-0.9,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.847 6.935 2.141 1.00 0.00 N ATOM 11 CA CYS A 2 -8.445 5.602 2.145 1.00 0.00 C ATOM 12 C CYS A 2 -7.645 4.653 3.032 1.00 0.00 C ATOM 13 O CYS A 2 -8.204 3.977 3.895 1.00 0.00 O ATOM 14 CB CYS A 2 -8.544 5.033 0.719 1.00 0.00 C ATOM 15 SG CYS A 2 -7.909 6.129 -0.597 1.00 0.00 S ATOM 0 HA CYS A 2 -9.453 5.694 2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.997 4.091 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.588 4.804 0.507 1.00 0.00 H new ATOM 20 N LEU A 3 -6.332 4.614 2.818 1.00 0.00 N ATOM 21 CA LEU A 3 -5.454 3.752 3.602 1.00 0.00 C ATOM 22 C LEU A 3 -4.029 4.259 3.575 1.00 0.00 C ATOM 23 O LEU A 3 -3.502 4.626 2.524 1.00 0.00 O ATOM 24 CB LEU A 3 -5.513 2.312 3.091 1.00 0.00 C ATOM 25 CG LEU A 3 -6.689 1.489 3.621 1.00 0.00 C ATOM 26 CD1 LEU A 3 -7.661 1.158 2.499 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.193 0.215 4.291 1.00 0.00 C ATOM 0 H LEU A 3 -5.854 5.169 2.108 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.804 3.770 4.634 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.562 2.330 2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.585 1.808 3.360 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.215 2.086 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.490 0.572 2.897 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.044 2.082 2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.146 0.582 1.730 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.044 -0.356 4.661 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.640 -0.385 3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.539 0.473 5.124 1.00 0.00 H new ATOM 39 N GLU A 4 -3.412 4.290 4.748 1.00 0.00 N ATOM 40 CA GLU A 4 -2.055 4.768 4.867 1.00 0.00 C ATOM 41 C GLU A 4 -1.041 3.642 4.678 1.00 0.00 C ATOM 42 O GLU A 4 -1.406 2.487 4.450 1.00 0.00 O ATOM 43 CB GLU A 4 -1.840 5.448 6.219 1.00 0.00 C ATOM 44 CG GLU A 4 -1.031 6.733 6.131 1.00 0.00 C ATOM 45 CD GLU A 4 -1.301 7.673 7.290 1.00 0.00 C ATOM 46 OE1 GLU A 4 -0.643 7.523 8.341 1.00 0.00 O ATOM 47 OE2 GLU A 4 -2.170 8.557 7.146 1.00 0.00 O ATOM 0 H GLU A 4 -3.835 3.989 5.626 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.897 5.498 4.073 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.810 5.669 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.333 4.754 6.889 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.031 6.488 6.106 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.263 7.241 5.195 1.00 0.00 H new ATOM 54 N PHE A 5 0.238 3.994 4.774 1.00 0.00 N ATOM 55 CA PHE A 5 1.328 3.034 4.616 1.00 0.00 C ATOM 56 C PHE A 5 1.107 1.780 5.460 1.00 0.00 C ATOM 57 O PHE A 5 0.319 1.783 6.406 1.00 0.00 O ATOM 58 CB PHE A 5 2.659 3.693 5.001 1.00 0.00 C ATOM 59 CG PHE A 5 3.814 2.735 5.099 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.524 2.364 3.969 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.189 2.207 6.325 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.587 1.484 4.060 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.249 1.327 6.422 1.00 0.00 C ATOM 64 CZ PHE A 5 5.949 0.965 5.288 1.00 0.00 C ATOM 0 H PHE A 5 0.548 4.947 4.962 1.00 0.00 H new ATOM 0 HA PHE A 5 1.355 2.729 3.570 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.899 4.460 4.264 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.538 4.198 5.959 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.244 2.766 3.006 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.645 2.487 7.215 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.134 1.203 3.172 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.530 0.923 7.383 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.778 0.277 5.361 1.00 0.00 H new ATOM 74 N TRP A 6 1.826 0.716 5.111 1.00 0.00 N ATOM 75 CA TRP A 6 1.745 -0.556 5.826 1.00 0.00 C ATOM 76 C TRP A 6 0.408 -1.260 5.600 1.00 0.00 C ATOM 77 O TRP A 6 0.375 -2.384 5.105 1.00 0.00 O ATOM 78 CB TRP A 6 1.977 -0.345 7.323 1.00 0.00 C ATOM 79 CG TRP A 6 2.031 -1.624 8.101 1.00 0.00 C ATOM 80 CD1 TRP A 6 0.982 -2.440 8.410 1.00 0.00 C ATOM 81 CD2 TRP A 6 3.195 -2.234 8.669 1.00 0.00 C ATOM 82 NE1 TRP A 6 1.422 -3.521 9.136 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.777 -3.417 9.307 1.00 0.00 C ATOM 84 CE3 TRP A 6 4.551 -1.895 8.699 1.00 0.00 C ATOM 85 CZ2 TRP A 6 3.667 -4.261 9.968 1.00 0.00 C ATOM 86 CZ3 TRP A 6 5.432 -2.734 9.355 1.00 0.00 C ATOM 87 CH2 TRP A 6 4.987 -3.904 9.982 1.00 0.00 C ATOM 0 H TRP A 6 2.479 0.710 4.328 1.00 0.00 H new ATOM 0 HA TRP A 6 2.529 -1.199 5.425 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.911 0.198 7.466 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.179 0.282 7.722 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -0.045 -2.262 8.126 1.00 0.00 H new ATOM 0 HE1 TRP A 6 0.835 -4.277 9.490 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.904 -0.994 8.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.327 -5.165 10.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.482 -2.483 9.384 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.701 -4.538 10.487 1.00 0.00 H new ATOM 98 N TRP A 7 -0.690 -0.602 5.977 1.00 0.00 N ATOM 99 CA TRP A 7 -2.030 -1.180 5.830 1.00 0.00 C ATOM 100 C TRP A 7 -2.138 -2.060 4.584 1.00 0.00 C ATOM 101 O TRP A 7 -2.069 -1.573 3.456 1.00 0.00 O ATOM 102 CB TRP A 7 -3.083 -0.072 5.783 1.00 0.00 C ATOM 103 CG TRP A 7 -3.397 0.507 7.130 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.863 0.137 8.332 1.00 0.00 C ATOM 105 CD2 TRP A 7 -4.321 1.562 7.411 1.00 0.00 C ATOM 106 NE1 TRP A 7 -3.399 0.900 9.341 1.00 0.00 N ATOM 107 CE2 TRP A 7 -4.296 1.782 8.801 1.00 0.00 C ATOM 108 CE3 TRP A 7 -5.165 2.341 6.620 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -5.085 2.753 9.414 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.946 3.305 7.227 1.00 0.00 C ATOM 111 CH2 TRP A 7 -5.902 3.505 8.613 1.00 0.00 C ATOM 0 H TRP A 7 -0.679 0.332 6.387 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.210 -1.813 6.699 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.733 0.724 5.126 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.998 -0.469 5.344 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.127 -0.642 8.469 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.166 0.822 10.331 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.207 2.193 5.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.053 2.907 10.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.602 3.915 6.623 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.525 4.267 9.058 1.00 0.00 H new ATOM 122 N LYS A 8 -2.300 -3.363 4.809 1.00 0.00 N ATOM 123 CA LYS A 8 -2.410 -4.333 3.721 1.00 0.00 C ATOM 124 C LYS A 8 -3.360 -3.849 2.630 1.00 0.00 C ATOM 125 O LYS A 8 -4.091 -2.876 2.814 1.00 0.00 O ATOM 126 CB LYS A 8 -2.886 -5.682 4.263 1.00 0.00 C ATOM 127 CG LYS A 8 -4.029 -5.570 5.260 1.00 0.00 C ATOM 128 CD LYS A 8 -3.552 -5.804 6.685 1.00 0.00 C ATOM 129 CE LYS A 8 -4.671 -6.338 7.566 1.00 0.00 C ATOM 130 NZ LYS A 8 -4.606 -5.781 8.945 1.00 0.00 N ATOM 0 H LYS A 8 -2.358 -3.773 5.741 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.420 -4.447 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.203 -6.308 3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.047 -6.188 4.740 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.483 -4.582 5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.803 -6.296 5.011 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.722 -6.511 6.681 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.174 -4.870 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.634 -6.090 7.120 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.610 -7.425 7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.385 -6.170 9.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.698 -6.039 9.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.690 -4.745 8.905 1.00 0.00 H new ATOM 144 N CYS A 9 -3.341 -4.539 1.495 1.00 0.00 N ATOM 145 CA CYS A 9 -4.198 -4.185 0.370 1.00 0.00 C ATOM 146 C CYS A 9 -4.246 -5.314 -0.654 1.00 0.00 C ATOM 147 O CYS A 9 -3.653 -6.374 -0.453 1.00 0.00 O ATOM 148 CB CYS A 9 -3.696 -2.900 -0.292 1.00 0.00 C ATOM 149 SG CYS A 9 -1.910 -2.897 -0.649 1.00 0.00 S ATOM 0 H CYS A 9 -2.741 -5.347 1.330 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.207 -4.021 0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.242 -2.746 -1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.927 -2.055 0.357 1.00 0.00 H new ATOM 154 N ASN A 10 -4.958 -5.081 -1.751 1.00 0.00 N ATOM 155 CA ASN A 10 -5.086 -6.078 -2.806 1.00 0.00 C ATOM 156 C ASN A 10 -5.318 -5.411 -4.161 1.00 0.00 C ATOM 157 O ASN A 10 -5.695 -4.241 -4.228 1.00 0.00 O ATOM 158 CB ASN A 10 -6.237 -7.036 -2.492 1.00 0.00 C ATOM 159 CG ASN A 10 -5.800 -8.201 -1.625 1.00 0.00 C ATOM 160 OD1 ASN A 10 -4.750 -8.894 -2.049 1.00 0.00 O flip ATOM 161 ND2 ASN A 10 -6.400 -8.474 -0.584 1.00 0.00 N flip ATOM 0 H ASN A 10 -5.456 -4.209 -1.932 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.155 -6.642 -2.854 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.033 -6.489 -1.987 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.654 -7.417 -3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.202 -7.914 -0.296 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -6.094 -9.260 -0.010 1.00 0.00 H new ATOM 168 N PRO A 11 -5.100 -6.150 -5.262 1.00 0.00 N ATOM 169 CA PRO A 11 -5.292 -5.623 -6.615 1.00 0.00 C ATOM 170 C PRO A 11 -6.753 -5.297 -6.900 1.00 0.00 C ATOM 171 O PRO A 11 -7.618 -6.171 -6.844 1.00 0.00 O ATOM 172 CB PRO A 11 -4.809 -6.759 -7.522 1.00 0.00 C ATOM 173 CG PRO A 11 -4.919 -7.987 -6.689 1.00 0.00 C ATOM 174 CD PRO A 11 -4.655 -7.554 -5.274 1.00 0.00 C ATOM 0 HA PRO A 11 -4.752 -4.688 -6.767 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.422 -6.835 -8.420 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.782 -6.594 -7.849 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.909 -8.434 -6.782 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.198 -8.740 -7.007 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.211 -8.159 -4.558 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.600 -7.644 -5.016 1.00 0.00 H new ATOM 182 N ASN A 12 -7.019 -4.032 -7.201 1.00 0.00 N ATOM 183 CA ASN A 12 -8.377 -3.576 -7.492 1.00 0.00 C ATOM 184 C ASN A 12 -9.211 -3.515 -6.217 1.00 0.00 C ATOM 185 O ASN A 12 -10.422 -3.739 -6.242 1.00 0.00 O ATOM 186 CB ASN A 12 -9.048 -4.496 -8.518 1.00 0.00 C ATOM 187 CG ASN A 12 -9.456 -3.757 -9.777 1.00 0.00 C ATOM 188 OD1 ASN A 12 -8.689 -3.667 -10.736 1.00 0.00 O ATOM 189 ND2 ASN A 12 -10.672 -3.221 -9.782 1.00 0.00 N ATOM 0 H ASN A 12 -6.311 -3.299 -7.251 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.313 -2.573 -7.913 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -8.364 -5.304 -8.779 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -9.928 -4.956 -8.069 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.001 -2.712 -10.602 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.276 -3.319 -8.966 1.00 0.00 H new ATOM 196 N ASP A 13 -8.554 -3.208 -5.102 1.00 0.00 N ATOM 197 CA ASP A 13 -9.231 -3.114 -3.814 1.00 0.00 C ATOM 198 C ASP A 13 -9.384 -1.659 -3.381 1.00 0.00 C ATOM 199 O ASP A 13 -10.264 -1.328 -2.587 1.00 0.00 O ATOM 200 CB ASP A 13 -8.457 -3.896 -2.750 1.00 0.00 C ATOM 201 CG ASP A 13 -9.312 -4.235 -1.546 1.00 0.00 C ATOM 202 OD1 ASP A 13 -10.269 -3.483 -1.266 1.00 0.00 O ATOM 203 OD2 ASP A 13 -9.025 -5.254 -0.882 1.00 0.00 O ATOM 0 H ASP A 13 -7.552 -3.020 -5.065 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.226 -3.547 -3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.071 -4.816 -3.189 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -7.596 -3.311 -2.427 1.00 0.00 H new ATOM 208 N ASP A 14 -8.523 -0.791 -3.910 1.00 0.00 N ATOM 209 CA ASP A 14 -8.562 0.630 -3.579 1.00 0.00 C ATOM 210 C ASP A 14 -8.118 0.869 -2.139 1.00 0.00 C ATOM 211 O ASP A 14 -8.941 1.123 -1.258 1.00 0.00 O ATOM 212 CB ASP A 14 -9.970 1.192 -3.792 1.00 0.00 C ATOM 213 CG ASP A 14 -9.953 2.633 -4.264 1.00 0.00 C ATOM 214 OD1 ASP A 14 -9.876 3.537 -3.406 1.00 0.00 O ATOM 215 OD2 ASP A 14 -10.015 2.856 -5.491 1.00 0.00 O ATOM 0 H ASP A 14 -7.790 -1.049 -4.570 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.870 1.147 -4.243 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.496 0.579 -4.524 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.530 1.125 -2.859 1.00 0.00 H new ATOM 220 N LYS A 15 -6.811 0.790 -1.908 1.00 0.00 N ATOM 221 CA LYS A 15 -6.255 1.000 -0.576 1.00 0.00 C ATOM 222 C LYS A 15 -5.171 2.073 -0.609 1.00 0.00 C ATOM 223 O LYS A 15 -5.338 3.155 -0.045 1.00 0.00 O ATOM 224 CB LYS A 15 -5.682 -0.305 -0.023 1.00 0.00 C ATOM 225 CG LYS A 15 -6.538 -1.526 -0.328 1.00 0.00 C ATOM 226 CD LYS A 15 -7.958 -1.358 0.191 1.00 0.00 C ATOM 227 CE LYS A 15 -8.138 -2.026 1.545 1.00 0.00 C ATOM 228 NZ LYS A 15 -9.458 -1.702 2.153 1.00 0.00 N ATOM 0 H LYS A 15 -6.117 0.582 -2.626 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.059 1.336 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.685 -0.458 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.568 -0.213 1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.561 -1.695 -1.405 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.087 -2.409 0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.193 -0.297 0.273 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.661 -1.786 -0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.046 -3.106 1.432 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.341 -1.706 2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.363 -1.661 3.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.787 -0.781 1.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.148 -2.437 1.898 1.00 0.00 H new ATOM 242 N CYS A 16 -4.063 1.772 -1.281 1.00 0.00 N ATOM 243 CA CYS A 16 -2.961 2.720 -1.394 1.00 0.00 C ATOM 244 C CYS A 16 -3.361 3.883 -2.296 1.00 0.00 C ATOM 245 O CYS A 16 -3.528 3.715 -3.504 1.00 0.00 O ATOM 246 CB CYS A 16 -1.712 2.031 -1.951 1.00 0.00 C ATOM 247 SG CYS A 16 -1.402 0.367 -1.271 1.00 0.00 S ATOM 0 H CYS A 16 -3.906 0.882 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.732 3.103 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.806 1.956 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.845 2.660 -1.749 1.00 0.00 H new ATOM 252 N CYS A 17 -3.530 5.059 -1.700 1.00 0.00 N ATOM 253 CA CYS A 17 -3.931 6.246 -2.454 1.00 0.00 C ATOM 254 C CYS A 17 -2.855 7.328 -2.418 1.00 0.00 C ATOM 255 O CYS A 17 -2.892 8.271 -3.208 1.00 0.00 O ATOM 256 CB CYS A 17 -5.253 6.812 -1.913 1.00 0.00 C ATOM 257 SG CYS A 17 -5.892 5.974 -0.423 1.00 0.00 S ATOM 0 H CYS A 17 -3.397 5.217 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.069 5.937 -3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.114 7.869 -1.686 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.006 6.751 -2.698 1.00 0.00 H new ATOM 262 N ARG A 18 -1.898 7.198 -1.503 1.00 0.00 N ATOM 263 CA ARG A 18 -0.830 8.179 -1.387 1.00 0.00 C ATOM 264 C ARG A 18 0.019 8.203 -2.654 1.00 0.00 C ATOM 265 O ARG A 18 0.300 7.158 -3.241 1.00 0.00 O ATOM 266 CB ARG A 18 0.051 7.871 -0.174 1.00 0.00 C ATOM 267 CG ARG A 18 -0.371 8.608 1.086 1.00 0.00 C ATOM 268 CD ARG A 18 0.229 7.974 2.331 1.00 0.00 C ATOM 269 NE ARG A 18 0.698 8.976 3.284 1.00 0.00 N ATOM 270 CZ ARG A 18 1.384 8.687 4.388 1.00 0.00 C ATOM 271 NH1 ARG A 18 1.681 7.426 4.681 1.00 0.00 N ATOM 272 NH2 ARG A 18 1.773 9.658 5.201 1.00 0.00 N ATOM 0 H ARG A 18 -1.842 6.428 -0.837 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.284 9.161 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.029 6.798 0.018 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.083 8.132 -0.409 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.059 9.650 1.021 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.458 8.605 1.163 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.517 7.339 2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.060 7.329 2.045 1.00 0.00 H new ATOM 0 HE ARG A 18 0.488 9.956 3.093 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.383 6.674 4.059 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.207 7.209 5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.547 10.628 4.982 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.298 9.435 6.046 1.00 0.00 H new ATOM 286 N PRO A 19 0.449 9.398 -3.091 1.00 0.00 N ATOM 287 CA PRO A 19 1.279 9.545 -4.289 1.00 0.00 C ATOM 288 C PRO A 19 2.582 8.790 -4.180 1.00 0.00 C ATOM 289 O PRO A 19 3.263 8.561 -5.180 1.00 0.00 O ATOM 290 CB PRO A 19 1.532 11.054 -4.384 1.00 0.00 C ATOM 291 CG PRO A 19 1.244 11.583 -3.021 1.00 0.00 C ATOM 292 CD PRO A 19 0.175 10.696 -2.451 1.00 0.00 C ATOM 0 HA PRO A 19 0.787 9.136 -5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.560 11.263 -4.679 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.886 11.516 -5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.139 11.566 -2.398 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.908 12.619 -3.067 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.239 10.632 -1.365 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.824 11.062 -2.690 1.00 0.00 H new ATOM 300 N LYS A 20 2.937 8.417 -2.968 1.00 0.00 N ATOM 301 CA LYS A 20 4.169 7.705 -2.750 1.00 0.00 C ATOM 302 C LYS A 20 3.933 6.253 -2.323 1.00 0.00 C ATOM 303 O LYS A 20 4.863 5.448 -2.321 1.00 0.00 O ATOM 304 CB LYS A 20 5.008 8.483 -1.745 1.00 0.00 C ATOM 305 CG LYS A 20 5.384 7.725 -0.474 1.00 0.00 C ATOM 306 CD LYS A 20 4.185 7.492 0.440 1.00 0.00 C ATOM 307 CE LYS A 20 3.305 8.727 0.564 1.00 0.00 C ATOM 308 NZ LYS A 20 4.052 9.893 1.112 1.00 0.00 N ATOM 0 H LYS A 20 2.390 8.596 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 20 4.717 7.636 -3.690 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.924 8.808 -2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.462 9.383 -1.462 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.824 6.765 -0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.147 8.285 0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.592 6.663 0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.537 7.198 1.429 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.901 8.984 -0.415 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.456 8.504 1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.470 10.372 1.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.937 9.564 1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.271 10.558 0.343 1.00 0.00 H new ATOM 322 N LEU A 21 2.692 5.915 -1.968 1.00 0.00 N ATOM 323 CA LEU A 21 2.373 4.552 -1.552 1.00 0.00 C ATOM 324 C LEU A 21 2.213 3.638 -2.763 1.00 0.00 C ATOM 325 O LEU A 21 2.213 4.096 -3.905 1.00 0.00 O ATOM 326 CB LEU A 21 1.095 4.520 -0.710 1.00 0.00 C ATOM 327 CG LEU A 21 1.282 4.847 0.772 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.058 4.838 1.492 1.00 0.00 C ATOM 329 CD2 LEU A 21 2.242 3.859 1.417 1.00 0.00 C ATOM 0 H LEU A 21 1.901 6.559 -1.961 1.00 0.00 H new ATOM 0 HA LEU A 21 3.203 4.192 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.382 5.227 -1.134 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.649 3.529 -0.793 1.00 0.00 H new ATOM 0 HG LEU A 21 1.710 5.846 0.855 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.093 5.073 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.716 5.583 1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.513 3.852 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.364 4.106 2.472 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.842 2.849 1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.209 3.913 0.918 1.00 0.00 H new ATOM 341 N LYS A 22 2.076 2.343 -2.501 1.00 0.00 N ATOM 342 CA LYS A 22 1.914 1.357 -3.563 1.00 0.00 C ATOM 343 C LYS A 22 1.744 -0.041 -2.980 1.00 0.00 C ATOM 344 O LYS A 22 2.565 -0.492 -2.182 1.00 0.00 O ATOM 345 CB LYS A 22 3.118 1.387 -4.507 1.00 0.00 C ATOM 346 CG LYS A 22 2.757 1.136 -5.962 1.00 0.00 C ATOM 347 CD LYS A 22 3.723 1.837 -6.903 1.00 0.00 C ATOM 348 CE LYS A 22 4.784 0.881 -7.425 1.00 0.00 C ATOM 349 NZ LYS A 22 5.365 0.048 -6.337 1.00 0.00 N ATOM 0 H LYS A 22 2.074 1.951 -1.559 1.00 0.00 H new ATOM 0 HA LYS A 22 1.016 1.610 -4.127 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.609 2.357 -4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.840 0.636 -4.186 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.766 0.064 -6.161 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.743 1.487 -6.152 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.172 2.263 -7.741 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.203 2.666 -6.383 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.346 0.233 -8.184 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.578 1.449 -7.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.268 -0.358 -6.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.528 0.639 -5.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.706 -0.720 -6.098 1.00 0.00 H new ATOM 363 N CYS A 23 0.673 -0.720 -3.378 1.00 0.00 N ATOM 364 CA CYS A 23 0.399 -2.066 -2.889 1.00 0.00 C ATOM 365 C CYS A 23 1.553 -3.009 -3.210 1.00 0.00 C ATOM 366 O CYS A 23 1.567 -3.660 -4.255 1.00 0.00 O ATOM 367 CB CYS A 23 -0.900 -2.600 -3.498 1.00 0.00 C ATOM 368 SG CYS A 23 -1.770 -3.815 -2.454 1.00 0.00 S ATOM 0 H CYS A 23 -0.018 -0.361 -4.037 1.00 0.00 H new ATOM 0 HA CYS A 23 0.288 -2.015 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.568 -1.761 -3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.675 -3.060 -4.460 1.00 0.00 H new ATOM 373 N SER A 24 2.523 -3.075 -2.302 1.00 0.00 N ATOM 374 CA SER A 24 3.685 -3.936 -2.481 1.00 0.00 C ATOM 375 C SER A 24 3.263 -5.390 -2.686 1.00 0.00 C ATOM 376 O SER A 24 2.131 -5.767 -2.383 1.00 0.00 O ATOM 377 CB SER A 24 4.622 -3.810 -1.273 1.00 0.00 C ATOM 378 OG SER A 24 4.797 -5.052 -0.614 1.00 0.00 O ATOM 0 H SER A 24 2.526 -2.541 -1.433 1.00 0.00 H new ATOM 0 HA SER A 24 4.218 -3.615 -3.376 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.590 -3.433 -1.601 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.216 -3.080 -0.572 1.00 0.00 H new ATOM 0 HG SER A 24 5.053 -4.894 0.319 1.00 0.00 H new ATOM 384 N LYS A 25 4.181 -6.201 -3.206 1.00 0.00 N ATOM 385 CA LYS A 25 3.902 -7.611 -3.456 1.00 0.00 C ATOM 386 C LYS A 25 4.679 -8.516 -2.499 1.00 0.00 C ATOM 387 O LYS A 25 4.263 -9.642 -2.229 1.00 0.00 O ATOM 388 CB LYS A 25 4.245 -7.966 -4.905 1.00 0.00 C ATOM 389 CG LYS A 25 3.023 -8.202 -5.777 1.00 0.00 C ATOM 390 CD LYS A 25 3.253 -7.721 -7.200 1.00 0.00 C ATOM 391 CE LYS A 25 2.491 -8.569 -8.205 1.00 0.00 C ATOM 392 NZ LYS A 25 1.951 -7.751 -9.327 1.00 0.00 N ATOM 0 H LYS A 25 5.123 -5.906 -3.462 1.00 0.00 H new ATOM 0 HA LYS A 25 2.838 -7.775 -3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.840 -7.161 -5.337 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.866 -8.862 -4.914 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.781 -9.265 -5.786 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.165 -7.683 -5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.940 -6.681 -7.289 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.318 -7.754 -7.428 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.150 -9.340 -8.603 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.671 -9.080 -7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.438 -8.367 -9.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.302 -7.031 -8.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.735 -7.283 -9.825 1.00 0.00 H new ATOM 406 N LEU A 26 5.813 -8.029 -1.998 1.00 0.00 N ATOM 407 CA LEU A 26 6.639 -8.817 -1.084 1.00 0.00 C ATOM 408 C LEU A 26 5.827 -9.318 0.110 1.00 0.00 C ATOM 409 O LEU A 26 6.018 -10.445 0.566 1.00 0.00 O ATOM 410 CB LEU A 26 7.853 -8.015 -0.599 1.00 0.00 C ATOM 411 CG LEU A 26 7.633 -6.510 -0.439 1.00 0.00 C ATOM 412 CD1 LEU A 26 8.358 -5.990 0.792 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.097 -5.769 -1.684 1.00 0.00 C ATOM 0 H LEU A 26 6.179 -7.100 -2.207 1.00 0.00 H new ATOM 0 HA LEU A 26 6.998 -9.682 -1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.173 -8.421 0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.672 -8.171 -1.301 1.00 0.00 H new ATOM 0 HG LEU A 26 6.566 -6.331 -0.308 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.189 -4.917 0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.979 -6.498 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.426 -6.181 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.933 -4.699 -1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.159 -5.957 -1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.532 -6.119 -2.548 1.00 0.00 H new ATOM 425 N PHE A 27 4.915 -8.487 0.608 1.00 0.00 N ATOM 426 CA PHE A 27 4.080 -8.877 1.742 1.00 0.00 C ATOM 427 C PHE A 27 2.660 -8.316 1.633 1.00 0.00 C ATOM 428 O PHE A 27 1.858 -8.462 2.554 1.00 0.00 O ATOM 429 CB PHE A 27 4.729 -8.468 3.076 1.00 0.00 C ATOM 430 CG PHE A 27 4.930 -6.987 3.272 1.00 0.00 C ATOM 431 CD1 PHE A 27 5.551 -6.211 2.304 1.00 0.00 C ATOM 432 CD2 PHE A 27 4.510 -6.375 4.442 1.00 0.00 C ATOM 433 CE1 PHE A 27 5.742 -4.855 2.500 1.00 0.00 C ATOM 434 CE2 PHE A 27 4.701 -5.022 4.644 1.00 0.00 C ATOM 435 CZ PHE A 27 5.316 -4.260 3.672 1.00 0.00 C ATOM 0 H PHE A 27 4.736 -7.549 0.249 1.00 0.00 H new ATOM 0 HA PHE A 27 4.001 -9.964 1.718 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.111 -8.844 3.891 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.697 -8.962 3.156 1.00 0.00 H new ATOM 0 HD1 PHE A 27 5.889 -6.671 1.387 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.026 -6.964 5.207 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.224 -4.262 1.737 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.369 -4.561 5.562 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.464 -3.201 3.827 1.00 0.00 H new ATOM 445 N LYS A 28 2.341 -7.701 0.493 1.00 0.00 N ATOM 446 CA LYS A 28 1.006 -7.150 0.261 1.00 0.00 C ATOM 447 C LYS A 28 0.668 -6.039 1.253 1.00 0.00 C ATOM 448 O LYS A 28 -0.237 -6.183 2.075 1.00 0.00 O ATOM 449 CB LYS A 28 -0.043 -8.260 0.352 1.00 0.00 C ATOM 450 CG LYS A 28 0.195 -9.402 -0.624 1.00 0.00 C ATOM 451 CD LYS A 28 -0.846 -9.415 -1.734 1.00 0.00 C ATOM 452 CE LYS A 28 -1.943 -10.429 -1.456 1.00 0.00 C ATOM 453 NZ LYS A 28 -2.695 -10.788 -2.690 1.00 0.00 N ATOM 0 H LYS A 28 2.989 -7.572 -0.284 1.00 0.00 H new ATOM 0 HA LYS A 28 0.999 -6.718 -0.740 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.053 -8.657 1.367 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.029 -7.833 0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.190 -9.309 -1.059 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.169 -10.351 -0.088 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.284 -8.422 -1.835 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.364 -9.649 -2.683 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.505 -11.328 -1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.633 -10.023 -0.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.941 -11.798 -2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.565 -10.221 -2.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.105 -10.595 -3.524 1.00 0.00 H new ATOM 467 N LEU A 29 1.390 -4.928 1.165 1.00 0.00 N ATOM 468 CA LEU A 29 1.157 -3.793 2.052 1.00 0.00 C ATOM 469 C LEU A 29 1.505 -2.481 1.355 1.00 0.00 C ATOM 470 O LEU A 29 2.471 -2.411 0.594 1.00 0.00 O ATOM 471 CB LEU A 29 1.984 -3.944 3.331 1.00 0.00 C ATOM 472 CG LEU A 29 1.350 -4.816 4.421 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.558 -6.293 4.117 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.927 -4.469 5.786 1.00 0.00 C ATOM 0 H LEU A 29 2.141 -4.788 0.489 1.00 0.00 H new ATOM 0 HA LEU A 29 0.099 -3.774 2.313 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.954 -4.366 3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.169 -2.952 3.744 1.00 0.00 H new ATOM 0 HG LEU A 29 0.279 -4.616 4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.100 -6.894 4.903 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.097 -6.536 3.160 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.626 -6.508 4.071 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.465 -5.098 6.547 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.004 -4.639 5.780 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.726 -3.421 6.010 1.00 0.00 H new ATOM 486 N CYS A 30 0.717 -1.440 1.614 1.00 0.00 N ATOM 487 CA CYS A 30 0.953 -0.135 1.003 1.00 0.00 C ATOM 488 C CYS A 30 2.338 0.389 1.372 1.00 0.00 C ATOM 489 O CYS A 30 2.511 1.044 2.399 1.00 0.00 O ATOM 490 CB CYS A 30 -0.118 0.871 1.438 1.00 0.00 C ATOM 491 SG CYS A 30 -1.765 0.570 0.718 1.00 0.00 S ATOM 0 H CYS A 30 -0.087 -1.475 2.240 1.00 0.00 H new ATOM 0 HA CYS A 30 0.899 -0.257 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.200 0.850 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.209 1.874 1.162 1.00 0.00 H new ATOM 496 N ASN A 31 3.321 0.090 0.528 1.00 0.00 N ATOM 497 CA ASN A 31 4.691 0.527 0.767 1.00 0.00 C ATOM 498 C ASN A 31 5.049 1.713 -0.122 1.00 0.00 C ATOM 499 O ASN A 31 4.252 2.139 -0.956 1.00 0.00 O ATOM 500 CB ASN A 31 5.667 -0.625 0.518 1.00 0.00 C ATOM 501 CG ASN A 31 6.875 -0.568 1.432 1.00 0.00 C ATOM 502 OD1 ASN A 31 6.783 -0.875 2.621 1.00 0.00 O ATOM 503 ND2 ASN A 31 8.017 -0.173 0.880 1.00 0.00 N ATOM 0 H ASN A 31 3.194 -0.453 -0.326 1.00 0.00 H new ATOM 0 HA ASN A 31 4.768 0.841 1.808 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.150 -1.573 0.663 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.999 -0.598 -0.520 1.00 0.00 H new ATOM 0 HD21 ASN A 31 8.864 -0.115 1.446 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.047 0.072 -0.110 1.00 0.00 H new ATOM 510 N PHE A 32 6.255 2.243 0.064 1.00 0.00 N ATOM 511 CA PHE A 32 6.718 3.380 -0.722 1.00 0.00 C ATOM 512 C PHE A 32 7.604 2.920 -1.875 1.00 0.00 C ATOM 513 O PHE A 32 8.500 2.097 -1.692 1.00 0.00 O ATOM 514 CB PHE A 32 7.486 4.362 0.166 1.00 0.00 C ATOM 515 CG PHE A 32 6.810 4.646 1.476 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.452 4.918 1.525 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.531 4.637 2.659 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.827 5.178 2.731 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.912 4.896 3.867 1.00 0.00 C ATOM 520 CZ PHE A 32 5.557 5.167 3.902 1.00 0.00 C ATOM 0 H PHE A 32 6.928 1.903 0.751 1.00 0.00 H new ATOM 0 HA PHE A 32 5.844 3.883 -1.137 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.481 3.961 0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.620 5.299 -0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.876 4.927 0.612 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.590 4.425 2.637 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.768 5.390 2.756 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.486 4.887 4.782 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.070 5.370 4.845 1.00 0.00 H new