USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=4 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 -159:sc= 0.872 USER MOD Set 1.2: A 31 ASN : amide:sc= -4.31 K(o=-3.4,f=-5.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.973 K(o=-0.97,f=-3.3!) USER MOD Single : A 12 ASN : amide:sc= -0.0934 K(o=-0.093,f=-1) USER MOD Single : A 15 LYS NZ :NH3+ -145:sc= -0.974 (180deg=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.343) USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0439) 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 -7.694 6.338 2.102 1.00 0.00 N ATOM 11 CA CYS A 2 -8.291 5.066 2.490 1.00 0.00 C ATOM 12 C CYS A 2 -7.441 4.372 3.547 1.00 0.00 C ATOM 13 O CYS A 2 -7.946 3.967 4.594 1.00 0.00 O ATOM 14 CB CYS A 2 -8.452 4.153 1.270 1.00 0.00 C ATOM 15 SG CYS A 2 -7.025 4.154 0.131 1.00 0.00 S ATOM 0 HA CYS A 2 -9.276 5.270 2.911 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.625 3.134 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.341 4.458 0.718 1.00 0.00 H new ATOM 20 N LEU A 3 -6.146 4.244 3.270 1.00 0.00 N ATOM 21 CA LEU A 3 -5.226 3.604 4.202 1.00 0.00 C ATOM 22 C LEU A 3 -3.819 4.136 4.027 1.00 0.00 C ATOM 23 O LEU A 3 -3.322 4.267 2.908 1.00 0.00 O ATOM 24 CB LEU A 3 -5.245 2.084 4.023 1.00 0.00 C ATOM 25 CG LEU A 3 -6.591 1.410 4.307 1.00 0.00 C ATOM 26 CD1 LEU A 3 -6.629 0.020 3.696 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.852 1.344 5.803 1.00 0.00 C ATOM 0 H LEU A 3 -5.712 4.575 2.408 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.557 3.839 5.213 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.949 1.851 3.000 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.493 1.648 4.680 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.378 2.009 3.849 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.592 -0.444 3.907 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.490 0.093 2.617 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.832 -0.588 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.813 0.862 5.984 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.061 0.769 6.285 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.869 2.353 6.214 1.00 0.00 H new ATOM 39 N GLU A 4 -3.188 4.460 5.146 1.00 0.00 N ATOM 40 CA GLU A 4 -1.848 4.999 5.123 1.00 0.00 C ATOM 41 C GLU A 4 -0.806 3.913 4.868 1.00 0.00 C ATOM 42 O GLU A 4 -1.143 2.764 4.581 1.00 0.00 O ATOM 43 CB GLU A 4 -1.538 5.725 6.434 1.00 0.00 C ATOM 44 CG GLU A 4 -0.763 7.018 6.243 1.00 0.00 C ATOM 45 CD GLU A 4 -1.151 8.084 7.249 1.00 0.00 C ATOM 46 OE1 GLU A 4 -2.340 8.142 7.624 1.00 0.00 O ATOM 47 OE2 GLU A 4 -0.265 8.861 7.662 1.00 0.00 O ATOM 0 H GLU A 4 -3.588 4.357 6.079 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.798 5.711 4.299 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.474 5.944 6.949 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.966 5.060 7.082 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.304 6.814 6.329 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.935 7.395 5.235 1.00 0.00 H new ATOM 54 N PHE A 5 0.464 4.294 4.976 1.00 0.00 N ATOM 55 CA PHE A 5 1.575 3.371 4.759 1.00 0.00 C ATOM 56 C PHE A 5 1.422 2.103 5.595 1.00 0.00 C ATOM 57 O PHE A 5 0.707 2.087 6.596 1.00 0.00 O ATOM 58 CB PHE A 5 2.901 4.063 5.093 1.00 0.00 C ATOM 59 CG PHE A 5 4.091 3.144 5.070 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.584 2.654 3.872 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.716 2.771 6.249 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.678 1.809 3.850 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.810 1.927 6.234 1.00 0.00 C ATOM 64 CZ PHE A 5 6.292 1.446 5.032 1.00 0.00 C ATOM 0 H PHE A 5 0.751 5.243 5.214 1.00 0.00 H new ATOM 0 HA PHE A 5 1.570 3.080 3.708 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.066 4.873 4.382 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.824 4.517 6.081 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.108 2.935 2.944 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.343 3.145 7.191 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.052 1.433 2.909 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.287 1.644 7.160 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.148 0.787 5.017 1.00 0.00 H new ATOM 74 N TRP A 6 2.112 1.045 5.173 1.00 0.00 N ATOM 75 CA TRP A 6 2.077 -0.238 5.872 1.00 0.00 C ATOM 76 C TRP A 6 0.733 -0.942 5.697 1.00 0.00 C ATOM 77 O TRP A 6 0.679 -2.067 5.203 1.00 0.00 O ATOM 78 CB TRP A 6 2.379 -0.048 7.360 1.00 0.00 C ATOM 79 CG TRP A 6 2.612 -1.338 8.087 1.00 0.00 C ATOM 80 CD1 TRP A 6 3.089 -2.503 7.558 1.00 0.00 C ATOM 81 CD2 TRP A 6 2.378 -1.593 9.476 1.00 0.00 C ATOM 82 NE1 TRP A 6 3.166 -3.467 8.533 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.735 -2.933 9.720 1.00 0.00 C ATOM 84 CE3 TRP A 6 1.902 -0.820 10.538 1.00 0.00 C ATOM 85 CZ2 TRP A 6 2.631 -3.514 10.981 1.00 0.00 C ATOM 86 CZ3 TRP A 6 1.799 -1.397 11.790 1.00 0.00 C ATOM 87 CH2 TRP A 6 2.162 -2.733 12.002 1.00 0.00 C ATOM 0 H TRP A 6 2.706 1.052 4.344 1.00 0.00 H new ATOM 0 HA TRP A 6 2.846 -0.870 5.429 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.260 0.585 7.467 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.548 0.480 7.828 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.365 -2.645 6.524 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.491 -4.424 8.396 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.619 0.211 10.383 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.910 -4.544 11.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.433 -0.808 12.618 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.070 -3.155 12.992 1.00 0.00 H new ATOM 98 N TRP A 7 -0.347 -0.281 6.112 1.00 0.00 N ATOM 99 CA TRP A 7 -1.690 -0.857 6.009 1.00 0.00 C ATOM 100 C TRP A 7 -1.889 -1.571 4.673 1.00 0.00 C ATOM 101 O TRP A 7 -1.719 -0.981 3.606 1.00 0.00 O ATOM 102 CB TRP A 7 -2.746 0.234 6.198 1.00 0.00 C ATOM 103 CG TRP A 7 -2.750 0.817 7.582 1.00 0.00 C ATOM 104 CD1 TRP A 7 -1.977 0.429 8.639 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.563 1.895 8.055 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.263 1.198 9.741 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.233 2.106 9.408 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.537 2.702 7.467 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.846 3.093 10.178 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -5.144 3.680 8.230 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.796 3.869 9.573 1.00 0.00 C ATOM 0 H TRP A 7 -0.320 0.652 6.522 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.802 -1.599 6.800 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.570 1.031 5.475 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.731 -0.181 5.982 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.247 -0.367 8.612 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.825 1.108 10.658 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.812 2.564 6.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.581 3.240 11.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.900 4.309 7.783 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.288 4.643 10.143 1.00 0.00 H new ATOM 122 N LYS A 8 -2.228 -2.855 4.750 1.00 0.00 N ATOM 123 CA LYS A 8 -2.428 -3.677 3.561 1.00 0.00 C ATOM 124 C LYS A 8 -3.420 -3.050 2.587 1.00 0.00 C ATOM 125 O LYS A 8 -4.121 -2.093 2.918 1.00 0.00 O ATOM 126 CB LYS A 8 -2.899 -5.078 3.956 1.00 0.00 C ATOM 127 CG LYS A 8 -4.154 -5.080 4.811 1.00 0.00 C ATOM 128 CD LYS A 8 -4.050 -6.077 5.955 1.00 0.00 C ATOM 129 CE LYS A 8 -4.687 -7.408 5.594 1.00 0.00 C ATOM 130 NZ LYS A 8 -3.675 -8.406 5.147 1.00 0.00 N ATOM 0 H LYS A 8 -2.371 -3.351 5.630 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.466 -3.746 3.052 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.085 -5.658 3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.099 -5.581 4.499 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.323 -4.081 5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.017 -5.325 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.002 -6.232 6.210 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.536 -5.668 6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.225 -7.799 6.458 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.421 -7.256 4.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.150 -9.300 4.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.178 -8.045 4.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.989 -8.571 5.911 1.00 0.00 H new ATOM 144 N CYS A 9 -3.463 -3.605 1.378 1.00 0.00 N ATOM 145 CA CYS A 9 -4.355 -3.116 0.335 1.00 0.00 C ATOM 146 C CYS A 9 -4.857 -4.275 -0.527 1.00 0.00 C ATOM 147 O CYS A 9 -4.303 -5.374 -0.489 1.00 0.00 O ATOM 148 CB CYS A 9 -3.624 -2.065 -0.521 1.00 0.00 C ATOM 149 SG CYS A 9 -3.595 -2.391 -2.320 1.00 0.00 S ATOM 0 H CYS A 9 -2.886 -4.398 1.098 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.223 -2.646 0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.094 -1.096 -0.353 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.596 -1.986 -0.168 1.00 0.00 H new ATOM 154 N ASN A 10 -5.904 -4.019 -1.305 1.00 0.00 N ATOM 155 CA ASN A 10 -6.472 -5.038 -2.178 1.00 0.00 C ATOM 156 C ASN A 10 -6.017 -4.824 -3.622 1.00 0.00 C ATOM 157 O ASN A 10 -6.024 -3.700 -4.120 1.00 0.00 O ATOM 158 CB ASN A 10 -8.001 -5.012 -2.098 1.00 0.00 C ATOM 159 CG ASN A 10 -8.577 -6.330 -1.618 1.00 0.00 C ATOM 160 OD1 ASN A 10 -8.474 -7.351 -2.298 1.00 0.00 O ATOM 161 ND2 ASN A 10 -9.190 -6.314 -0.440 1.00 0.00 N ATOM 0 H ASN A 10 -6.375 -3.115 -1.348 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.118 -6.013 -1.844 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.313 -4.215 -1.423 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.410 -4.776 -3.081 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.598 -7.171 -0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.252 -5.445 0.091 1.00 0.00 H new ATOM 168 N PRO A 11 -5.613 -5.902 -4.317 1.00 0.00 N ATOM 169 CA PRO A 11 -5.152 -5.815 -5.707 1.00 0.00 C ATOM 170 C PRO A 11 -6.287 -5.534 -6.691 1.00 0.00 C ATOM 171 O PRO A 11 -6.046 -5.320 -7.880 1.00 0.00 O ATOM 172 CB PRO A 11 -4.553 -7.199 -5.967 1.00 0.00 C ATOM 173 CG PRO A 11 -5.276 -8.103 -5.032 1.00 0.00 C ATOM 174 CD PRO A 11 -5.565 -7.285 -3.805 1.00 0.00 C ATOM 0 HA PRO A 11 -4.450 -4.993 -5.848 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.696 -7.504 -7.004 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.480 -7.208 -5.777 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.198 -8.472 -5.481 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.670 -8.975 -4.786 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.508 -7.575 -3.342 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.789 -7.407 -3.049 1.00 0.00 H new ATOM 182 N ASN A 12 -7.522 -5.539 -6.196 1.00 0.00 N ATOM 183 CA ASN A 12 -8.682 -5.288 -7.043 1.00 0.00 C ATOM 184 C ASN A 12 -9.223 -3.875 -6.836 1.00 0.00 C ATOM 185 O ASN A 12 -9.529 -3.172 -7.798 1.00 0.00 O ATOM 186 CB ASN A 12 -9.780 -6.312 -6.754 1.00 0.00 C ATOM 187 CG ASN A 12 -9.549 -7.626 -7.476 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.070 -7.649 -8.609 1.00 0.00 O ATOM 189 ND2 ASN A 12 -9.891 -8.729 -6.821 1.00 0.00 N ATOM 0 H ASN A 12 -7.744 -5.714 -5.216 1.00 0.00 H new ATOM 0 HA ASN A 12 -8.365 -5.384 -8.081 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.830 -6.494 -5.680 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.744 -5.901 -7.053 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -9.760 -9.642 -7.256 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -10.285 -8.663 -5.882 1.00 0.00 H new ATOM 196 N ASP A 13 -9.344 -3.469 -5.577 1.00 0.00 N ATOM 197 CA ASP A 13 -9.856 -2.141 -5.250 1.00 0.00 C ATOM 198 C ASP A 13 -8.720 -1.170 -4.940 1.00 0.00 C ATOM 199 O ASP A 13 -8.850 0.036 -5.148 1.00 0.00 O ATOM 200 CB ASP A 13 -10.811 -2.221 -4.058 1.00 0.00 C ATOM 201 CG ASP A 13 -10.170 -2.865 -2.845 1.00 0.00 C ATOM 202 OD1 ASP A 13 -9.089 -2.400 -2.427 1.00 0.00 O ATOM 203 OD2 ASP A 13 -10.748 -3.836 -2.312 1.00 0.00 O ATOM 0 H ASP A 13 -9.096 -4.038 -4.767 1.00 0.00 H new ATOM 0 HA ASP A 13 -10.396 -1.768 -6.120 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -11.147 -1.217 -3.798 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -11.696 -2.790 -4.343 1.00 0.00 H new ATOM 208 N ASP A 14 -7.609 -1.701 -4.439 1.00 0.00 N ATOM 209 CA ASP A 14 -6.453 -0.876 -4.099 1.00 0.00 C ATOM 210 C ASP A 14 -6.789 0.082 -2.962 1.00 0.00 C ATOM 211 O ASP A 14 -7.452 1.098 -3.168 1.00 0.00 O ATOM 212 CB ASP A 14 -5.980 -0.089 -5.323 1.00 0.00 C ATOM 213 CG ASP A 14 -4.480 0.130 -5.325 1.00 0.00 C ATOM 214 OD1 ASP A 14 -3.740 -0.831 -5.623 1.00 0.00 O ATOM 215 OD2 ASP A 14 -4.045 1.263 -5.030 1.00 0.00 O ATOM 0 H ASP A 14 -7.484 -2.697 -4.259 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.650 -1.536 -3.771 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.268 -0.623 -6.228 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.485 0.876 -5.348 1.00 0.00 H new ATOM 220 N LYS A 15 -6.329 -0.249 -1.759 1.00 0.00 N ATOM 221 CA LYS A 15 -6.586 0.582 -0.588 1.00 0.00 C ATOM 222 C LYS A 15 -5.410 1.515 -0.300 1.00 0.00 C ATOM 223 O LYS A 15 -5.258 2.010 0.820 1.00 0.00 O ATOM 224 CB LYS A 15 -6.870 -0.293 0.633 1.00 0.00 C ATOM 225 CG LYS A 15 -7.748 -1.497 0.331 1.00 0.00 C ATOM 226 CD LYS A 15 -8.875 -1.636 1.343 1.00 0.00 C ATOM 227 CE LYS A 15 -8.433 -2.420 2.566 1.00 0.00 C ATOM 228 NZ LYS A 15 -9.268 -2.107 3.759 1.00 0.00 N ATOM 0 H LYS A 15 -5.777 -1.086 -1.570 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.462 1.195 -0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.924 -0.640 1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.352 0.314 1.400 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.167 -1.400 -0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.140 -2.402 0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.216 -0.646 1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.724 -2.136 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.490 -3.487 2.353 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.389 -2.194 2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.676 -2.134 4.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -9.682 -1.159 3.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.030 -2.810 3.843 1.00 0.00 H new ATOM 242 N CYS A 16 -4.589 1.762 -1.316 1.00 0.00 N ATOM 243 CA CYS A 16 -3.439 2.646 -1.170 1.00 0.00 C ATOM 244 C CYS A 16 -3.755 4.025 -1.737 1.00 0.00 C ATOM 245 O CYS A 16 -3.671 4.244 -2.946 1.00 0.00 O ATOM 246 CB CYS A 16 -2.218 2.056 -1.877 1.00 0.00 C ATOM 247 SG CYS A 16 -1.761 0.384 -1.312 1.00 0.00 S ATOM 0 H CYS A 16 -4.699 1.363 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.214 2.745 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.413 2.024 -2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.369 2.722 -1.727 1.00 0.00 H new ATOM 252 N CYS A 17 -4.123 4.954 -0.860 1.00 0.00 N ATOM 253 CA CYS A 17 -4.458 6.311 -1.283 1.00 0.00 C ATOM 254 C CYS A 17 -3.304 7.271 -1.013 1.00 0.00 C ATOM 255 O CYS A 17 -3.326 8.025 -0.040 1.00 0.00 O ATOM 256 CB CYS A 17 -5.714 6.805 -0.563 1.00 0.00 C ATOM 257 SG CYS A 17 -7.228 5.861 -0.948 1.00 0.00 S ATOM 0 H CYS A 17 -4.197 4.794 0.145 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.647 6.285 -2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.540 6.766 0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.878 7.851 -0.821 1.00 0.00 H new ATOM 262 N ARG A 18 -2.300 7.243 -1.880 1.00 0.00 N ATOM 263 CA ARG A 18 -1.143 8.117 -1.734 1.00 0.00 C ATOM 264 C ARG A 18 -0.276 8.080 -2.990 1.00 0.00 C ATOM 265 O ARG A 18 -0.080 7.022 -3.587 1.00 0.00 O ATOM 266 CB ARG A 18 -0.318 7.709 -0.510 1.00 0.00 C ATOM 267 CG ARG A 18 -0.302 8.760 0.589 1.00 0.00 C ATOM 268 CD ARG A 18 -1.110 8.320 1.799 1.00 0.00 C ATOM 269 NE ARG A 18 -1.903 9.413 2.357 1.00 0.00 N ATOM 270 CZ ARG A 18 -1.377 10.467 2.978 1.00 0.00 C ATOM 271 NH1 ARG A 18 -0.063 10.573 3.124 1.00 0.00 N ATOM 272 NH2 ARG A 18 -2.170 11.417 3.456 1.00 0.00 N ATOM 0 H ARG A 18 -2.263 6.625 -2.691 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.501 9.137 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.718 6.779 -0.106 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.706 7.507 -0.823 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.727 8.956 0.890 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.705 9.696 0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.771 7.501 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.436 7.934 2.564 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.918 9.366 2.266 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.551 9.845 2.760 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.333 11.383 3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.181 11.340 3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.768 12.225 3.932 1.00 0.00 H new ATOM 286 N PRO A 19 0.264 9.239 -3.406 1.00 0.00 N ATOM 287 CA PRO A 19 1.118 9.330 -4.593 1.00 0.00 C ATOM 288 C PRO A 19 2.363 8.484 -4.477 1.00 0.00 C ATOM 289 O PRO A 19 3.026 8.199 -5.475 1.00 0.00 O ATOM 290 CB PRO A 19 1.481 10.818 -4.675 1.00 0.00 C ATOM 291 CG PRO A 19 1.230 11.355 -3.308 1.00 0.00 C ATOM 292 CD PRO A 19 0.092 10.547 -2.752 1.00 0.00 C ATOM 0 HA PRO A 19 0.608 8.959 -5.482 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.522 10.954 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.872 11.332 -5.418 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.118 11.262 -2.682 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.976 12.414 -3.345 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.147 10.466 -1.666 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.874 10.993 -2.990 1.00 0.00 H new ATOM 300 N LYS A 20 2.691 8.095 -3.262 1.00 0.00 N ATOM 301 CA LYS A 20 3.871 7.298 -3.041 1.00 0.00 C ATOM 302 C LYS A 20 3.523 5.871 -2.604 1.00 0.00 C ATOM 303 O LYS A 20 4.367 4.979 -2.659 1.00 0.00 O ATOM 304 CB LYS A 20 4.762 8.024 -2.038 1.00 0.00 C ATOM 305 CG LYS A 20 5.093 7.258 -0.759 1.00 0.00 C ATOM 306 CD LYS A 20 4.920 8.132 0.470 1.00 0.00 C ATOM 307 CE LYS A 20 3.455 8.451 0.718 1.00 0.00 C ATOM 308 NZ LYS A 20 3.254 9.190 1.994 1.00 0.00 N ATOM 0 H LYS A 20 2.159 8.318 -2.421 1.00 0.00 H new ATOM 0 HA LYS A 20 4.418 7.182 -3.976 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.697 8.284 -2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.277 8.960 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.447 6.383 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.119 6.893 -0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.337 7.626 1.341 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.480 9.059 0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.068 9.045 -0.110 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.881 7.525 0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.305 8.985 2.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.971 8.890 2.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.345 10.212 1.822 1.00 0.00 H new ATOM 322 N LEU A 21 2.279 5.662 -2.173 1.00 0.00 N ATOM 323 CA LEU A 21 1.845 4.339 -1.734 1.00 0.00 C ATOM 324 C LEU A 21 1.399 3.488 -2.918 1.00 0.00 C ATOM 325 O LEU A 21 1.050 4.008 -3.977 1.00 0.00 O ATOM 326 CB LEU A 21 0.704 4.452 -0.719 1.00 0.00 C ATOM 327 CG LEU A 21 1.140 4.739 0.715 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.059 5.098 1.581 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.878 3.541 1.290 1.00 0.00 C ATOM 0 H LEU A 21 1.561 6.385 -2.119 1.00 0.00 H new ATOM 0 HA LEU A 21 2.697 3.854 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.028 5.244 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.135 3.522 -0.730 1.00 0.00 H new ATOM 0 HG LEU A 21 1.818 5.593 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.275 5.299 2.599 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.547 5.985 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.765 4.267 1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.184 3.759 2.313 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.220 2.672 1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.760 3.332 0.685 1.00 0.00 H new ATOM 341 N LYS A 22 1.414 2.173 -2.725 1.00 0.00 N ATOM 342 CA LYS A 22 1.011 1.239 -3.769 1.00 0.00 C ATOM 343 C LYS A 22 1.088 -0.197 -3.261 1.00 0.00 C ATOM 344 O LYS A 22 1.924 -0.520 -2.417 1.00 0.00 O ATOM 345 CB LYS A 22 1.898 1.405 -5.004 1.00 0.00 C ATOM 346 CG LYS A 22 3.387 1.356 -4.695 1.00 0.00 C ATOM 347 CD LYS A 22 3.957 -0.033 -4.926 1.00 0.00 C ATOM 348 CE LYS A 22 5.451 0.018 -5.204 1.00 0.00 C ATOM 349 NZ LYS A 22 5.862 -0.988 -6.223 1.00 0.00 N ATOM 0 H LYS A 22 1.702 1.730 -1.853 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.021 1.458 -4.044 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.658 0.620 -5.721 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.666 2.356 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.914 2.076 -5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.555 1.652 -3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.770 -0.655 -4.051 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.445 -0.503 -5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.722 1.016 -5.549 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.999 -0.159 -4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.899 -1.003 -6.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.522 -1.929 -5.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.452 -0.736 -7.145 1.00 0.00 H new ATOM 363 N CYS A 23 0.214 -1.052 -3.778 1.00 0.00 N ATOM 364 CA CYS A 23 0.188 -2.452 -3.371 1.00 0.00 C ATOM 365 C CYS A 23 1.419 -3.187 -3.900 1.00 0.00 C ATOM 366 O CYS A 23 1.314 -4.069 -4.752 1.00 0.00 O ATOM 367 CB CYS A 23 -1.094 -3.125 -3.870 1.00 0.00 C ATOM 368 SG CYS A 23 -2.145 -3.793 -2.539 1.00 0.00 S ATOM 0 H CYS A 23 -0.484 -0.802 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 23 0.204 -2.497 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.671 -2.402 -4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.827 -3.935 -4.549 1.00 0.00 H new ATOM 373 N SER A 24 2.587 -2.810 -3.388 1.00 0.00 N ATOM 374 CA SER A 24 3.841 -3.426 -3.805 1.00 0.00 C ATOM 375 C SER A 24 3.826 -4.929 -3.541 1.00 0.00 C ATOM 376 O SER A 24 3.032 -5.421 -2.739 1.00 0.00 O ATOM 377 CB SER A 24 5.021 -2.765 -3.082 1.00 0.00 C ATOM 378 OG SER A 24 5.750 -3.702 -2.304 1.00 0.00 O ATOM 0 H SER A 24 2.690 -2.080 -2.683 1.00 0.00 H new ATOM 0 HA SER A 24 3.957 -3.274 -4.878 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.685 -2.305 -3.814 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.653 -1.966 -2.439 1.00 0.00 H new ATOM 0 HG SER A 24 6.262 -3.228 -1.616 1.00 0.00 H new ATOM 384 N LYS A 25 4.709 -5.649 -4.226 1.00 0.00 N ATOM 385 CA LYS A 25 4.801 -7.096 -4.073 1.00 0.00 C ATOM 386 C LYS A 25 5.665 -7.483 -2.873 1.00 0.00 C ATOM 387 O LYS A 25 5.903 -8.666 -2.630 1.00 0.00 O ATOM 388 CB LYS A 25 5.369 -7.726 -5.345 1.00 0.00 C ATOM 389 CG LYS A 25 5.423 -9.245 -5.301 1.00 0.00 C ATOM 390 CD LYS A 25 5.554 -9.838 -6.694 1.00 0.00 C ATOM 391 CE LYS A 25 7.010 -9.951 -7.116 1.00 0.00 C ATOM 392 NZ LYS A 25 7.263 -11.180 -7.919 1.00 0.00 N ATOM 0 H LYS A 25 5.371 -5.253 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 25 3.793 -7.473 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.762 -7.417 -6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.374 -7.340 -5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.267 -9.563 -4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.521 -9.629 -4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.090 -10.824 -6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.014 -9.216 -7.408 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.288 -9.073 -7.699 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.645 -9.959 -6.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.267 -11.219 -8.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.022 -12.019 -7.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.676 -11.161 -8.778 1.00 0.00 H new ATOM 406 N LEU A 26 6.134 -6.488 -2.120 1.00 0.00 N ATOM 407 CA LEU A 26 6.966 -6.748 -0.949 1.00 0.00 C ATOM 408 C LEU A 26 6.272 -7.723 -0.005 1.00 0.00 C ATOM 409 O LEU A 26 6.856 -8.722 0.415 1.00 0.00 O ATOM 410 CB LEU A 26 7.277 -5.442 -0.216 1.00 0.00 C ATOM 411 CG LEU A 26 8.605 -5.426 0.543 1.00 0.00 C ATOM 412 CD1 LEU A 26 9.193 -4.023 0.560 1.00 0.00 C ATOM 413 CD2 LEU A 26 8.413 -5.942 1.961 1.00 0.00 C ATOM 0 H LEU A 26 5.952 -5.501 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 26 7.901 -7.194 -1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.281 -4.628 -0.941 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.471 -5.238 0.489 1.00 0.00 H new ATOM 0 HG LEU A 26 9.304 -6.085 0.028 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.137 -4.031 1.104 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.366 -3.689 -0.463 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.497 -3.343 1.051 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.367 -5.924 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.698 -5.308 2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.036 -6.964 1.928 1.00 0.00 H new ATOM 425 N PHE A 27 5.017 -7.429 0.316 1.00 0.00 N ATOM 426 CA PHE A 27 4.231 -8.283 1.201 1.00 0.00 C ATOM 427 C PHE A 27 2.730 -8.097 0.970 1.00 0.00 C ATOM 428 O PHE A 27 1.915 -8.518 1.789 1.00 0.00 O ATOM 429 CB PHE A 27 4.570 -8.001 2.671 1.00 0.00 C ATOM 430 CG PHE A 27 4.897 -6.561 2.972 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.294 -5.530 2.268 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.806 -6.242 3.968 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.595 -4.211 2.551 1.00 0.00 C ATOM 434 CE2 PHE A 27 6.109 -4.925 4.256 1.00 0.00 C ATOM 435 CZ PHE A 27 5.502 -3.908 3.547 1.00 0.00 C ATOM 0 H PHE A 27 4.521 -6.605 -0.023 1.00 0.00 H new ATOM 0 HA PHE A 27 4.488 -9.316 0.968 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.726 -8.306 3.290 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.418 -8.621 2.960 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.581 -5.760 1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 27 6.284 -7.033 4.527 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.121 -3.417 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.820 -4.692 5.035 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.736 -2.878 3.771 1.00 0.00 H new ATOM 445 N LYS A 28 2.367 -7.474 -0.153 1.00 0.00 N ATOM 446 CA LYS A 28 0.963 -7.242 -0.485 1.00 0.00 C ATOM 447 C LYS A 28 0.348 -6.192 0.439 1.00 0.00 C ATOM 448 O LYS A 28 -0.677 -6.434 1.078 1.00 0.00 O ATOM 449 CB LYS A 28 0.168 -8.548 -0.396 1.00 0.00 C ATOM 450 CG LYS A 28 0.871 -9.733 -1.039 1.00 0.00 C ATOM 451 CD LYS A 28 0.099 -11.024 -0.822 1.00 0.00 C ATOM 452 CE LYS A 28 -1.182 -11.049 -1.640 1.00 0.00 C ATOM 453 NZ LYS A 28 -2.279 -11.769 -0.934 1.00 0.00 N ATOM 0 H LYS A 28 3.027 -7.122 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 28 0.918 -6.869 -1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.025 -8.776 0.652 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.801 -8.407 -0.875 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.987 -9.552 -2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.873 -9.833 -0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.724 -11.874 -1.096 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.141 -11.133 0.236 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.497 -10.027 -1.853 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.991 -11.530 -2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.135 -11.763 -1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.989 -12.751 -0.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.480 -11.295 -0.030 1.00 0.00 H new ATOM 467 N LEU A 29 0.979 -5.023 0.503 1.00 0.00 N ATOM 468 CA LEU A 29 0.491 -3.937 1.347 1.00 0.00 C ATOM 469 C LEU A 29 0.793 -2.577 0.722 1.00 0.00 C ATOM 470 O LEU A 29 1.355 -2.500 -0.372 1.00 0.00 O ATOM 471 CB LEU A 29 1.121 -4.022 2.741 1.00 0.00 C ATOM 472 CG LEU A 29 0.557 -5.118 3.650 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.163 -6.468 3.309 1.00 0.00 C ATOM 474 CD2 LEU A 29 0.801 -4.776 5.112 1.00 0.00 C ATOM 0 H LEU A 29 1.828 -4.804 -0.018 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.590 -4.041 1.436 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.193 -4.183 2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.994 -3.060 3.238 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.519 -5.178 3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.747 -7.230 3.968 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.933 -6.719 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.244 -6.425 3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.394 -5.566 5.743 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.872 -4.685 5.290 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.312 -3.832 5.351 1.00 0.00 H new ATOM 486 N CYS A 30 0.421 -1.507 1.421 1.00 0.00 N ATOM 487 CA CYS A 30 0.658 -0.152 0.928 1.00 0.00 C ATOM 488 C CYS A 30 2.011 0.366 1.403 1.00 0.00 C ATOM 489 O CYS A 30 2.114 0.976 2.467 1.00 0.00 O ATOM 490 CB CYS A 30 -0.451 0.796 1.395 1.00 0.00 C ATOM 491 SG CYS A 30 -2.092 0.437 0.690 1.00 0.00 S ATOM 0 H CYS A 30 -0.044 -1.551 2.328 1.00 0.00 H new ATOM 0 HA CYS A 30 0.657 -0.188 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.518 0.750 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.173 1.817 1.135 1.00 0.00 H new ATOM 496 N ASN A 31 3.046 0.122 0.607 1.00 0.00 N ATOM 497 CA ASN A 31 4.393 0.566 0.947 1.00 0.00 C ATOM 498 C ASN A 31 4.954 1.478 -0.138 1.00 0.00 C ATOM 499 O ASN A 31 4.617 1.340 -1.315 1.00 0.00 O ATOM 500 CB ASN A 31 5.316 -0.638 1.147 1.00 0.00 C ATOM 501 CG ASN A 31 5.234 -1.629 0.002 1.00 0.00 C ATOM 502 OD1 ASN A 31 6.162 -1.750 -0.798 1.00 0.00 O ATOM 503 ND2 ASN A 31 4.119 -2.346 -0.081 1.00 0.00 N ATOM 0 H ASN A 31 2.978 -0.381 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 31 4.339 1.130 1.878 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.344 -0.291 1.250 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.055 -1.141 2.078 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.007 -3.030 -0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.375 -2.213 0.604 1.00 0.00 H new ATOM 510 N PHE A 32 5.810 2.411 0.264 1.00 0.00 N ATOM 511 CA PHE A 32 6.416 3.347 -0.674 1.00 0.00 C ATOM 512 C PHE A 32 7.346 2.622 -1.642 1.00 0.00 C ATOM 513 O PHE A 32 7.616 1.431 -1.484 1.00 0.00 O ATOM 514 CB PHE A 32 7.190 4.434 0.078 1.00 0.00 C ATOM 515 CG PHE A 32 6.478 4.959 1.294 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.096 5.078 1.314 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.193 5.337 2.419 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.444 5.562 2.432 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.547 5.823 3.539 1.00 0.00 C ATOM 520 CZ PHE A 32 5.170 5.936 3.546 1.00 0.00 C ATOM 0 H PHE A 32 6.100 2.539 1.234 1.00 0.00 H new ATOM 0 HA PHE A 32 5.615 3.814 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.158 4.034 0.380 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.386 5.263 -0.602 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.523 4.789 0.445 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.270 5.251 2.420 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.367 5.648 2.435 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.118 6.114 4.408 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.662 6.316 4.420 1.00 0.00 H new