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 Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 143:sc= -1.11 (180deg=-3.72!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 120:sc= -2.31! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -119:sc= -1.26 (180deg=-3.74!) USER MOD Single : A 31 ASN :FLIP amide:sc= -4.87! F(o=-6.1,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -7.403 6.596 2.292 1.00 0.00 N ATOM 11 CA CYS A 2 -8.090 5.344 2.588 1.00 0.00 C ATOM 12 C CYS A 2 -7.245 4.464 3.504 1.00 0.00 C ATOM 13 O CYS A 2 -7.726 3.972 4.524 1.00 0.00 O ATOM 14 CB CYS A 2 -8.422 4.593 1.295 1.00 0.00 C ATOM 15 SG CYS A 2 -7.069 4.565 0.073 1.00 0.00 S ATOM 0 HA CYS A 2 -9.021 5.584 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.692 3.567 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.299 5.051 0.838 1.00 0.00 H new ATOM 20 N LEU A 3 -5.981 4.272 3.134 1.00 0.00 N ATOM 21 CA LEU A 3 -5.070 3.453 3.925 1.00 0.00 C ATOM 22 C LEU A 3 -3.653 3.980 3.835 1.00 0.00 C ATOM 23 O LEU A 3 -3.113 4.175 2.746 1.00 0.00 O ATOM 24 CB LEU A 3 -5.131 1.993 3.472 1.00 0.00 C ATOM 25 CG LEU A 3 -6.343 1.208 3.981 1.00 0.00 C ATOM 26 CD1 LEU A 3 -6.704 0.091 3.014 1.00 0.00 C ATOM 27 CD2 LEU A 3 -6.073 0.643 5.367 1.00 0.00 C ATOM 0 H LEU A 3 -5.566 4.672 2.293 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.385 3.505 4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.131 1.966 2.382 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.224 1.487 3.803 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.188 1.893 4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.568 -0.455 3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.944 0.517 2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.859 -0.591 2.914 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.946 0.089 5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.212 -0.025 5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.866 1.460 6.059 1.00 0.00 H new ATOM 39 N GLU A 4 -3.068 4.233 4.996 1.00 0.00 N ATOM 40 CA GLU A 4 -1.726 4.765 5.065 1.00 0.00 C ATOM 41 C GLU A 4 -0.668 3.691 4.814 1.00 0.00 C ATOM 42 O GLU A 4 -0.983 2.558 4.447 1.00 0.00 O ATOM 43 CB GLU A 4 -1.482 5.434 6.419 1.00 0.00 C ATOM 44 CG GLU A 4 -0.703 6.736 6.321 1.00 0.00 C ATOM 45 CD GLU A 4 -1.162 7.768 7.333 1.00 0.00 C ATOM 46 OE1 GLU A 4 -1.159 7.455 8.542 1.00 0.00 O ATOM 47 OE2 GLU A 4 -1.524 8.887 6.915 1.00 0.00 O ATOM 0 H GLU A 4 -3.508 4.076 5.903 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.636 5.509 4.274 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.442 5.629 6.897 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.939 4.743 7.064 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.357 6.533 6.470 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.811 7.145 5.316 1.00 0.00 H new ATOM 54 N PHE A 5 0.591 4.071 5.013 1.00 0.00 N ATOM 55 CA PHE A 5 1.725 3.171 4.811 1.00 0.00 C ATOM 56 C PHE A 5 1.529 1.829 5.511 1.00 0.00 C ATOM 57 O PHE A 5 0.945 1.753 6.592 1.00 0.00 O ATOM 58 CB PHE A 5 3.010 3.835 5.313 1.00 0.00 C ATOM 59 CG PHE A 5 4.221 2.945 5.245 1.00 0.00 C ATOM 60 CD1 PHE A 5 4.878 2.736 4.043 1.00 0.00 C ATOM 61 CD2 PHE A 5 4.701 2.320 6.385 1.00 0.00 C ATOM 62 CE1 PHE A 5 5.990 1.918 3.980 1.00 0.00 C ATOM 63 CE2 PHE A 5 5.813 1.503 6.327 1.00 0.00 C ATOM 64 CZ PHE A 5 6.458 1.301 5.123 1.00 0.00 C ATOM 0 H PHE A 5 0.855 5.008 5.318 1.00 0.00 H new ATOM 0 HA PHE A 5 1.800 2.974 3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.197 4.733 4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.863 4.155 6.345 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.517 3.217 3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.200 2.474 7.329 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.493 1.761 3.037 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.178 1.022 7.223 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.327 0.662 5.075 1.00 0.00 H new ATOM 74 N TRP A 6 2.047 0.774 4.884 1.00 0.00 N ATOM 75 CA TRP A 6 1.968 -0.580 5.428 1.00 0.00 C ATOM 76 C TRP A 6 0.550 -1.149 5.371 1.00 0.00 C ATOM 77 O TRP A 6 0.333 -2.218 4.803 1.00 0.00 O ATOM 78 CB TRP A 6 2.483 -0.607 6.867 1.00 0.00 C ATOM 79 CG TRP A 6 2.783 -1.987 7.366 1.00 0.00 C ATOM 80 CD1 TRP A 6 3.831 -2.782 6.999 1.00 0.00 C ATOM 81 CD2 TRP A 6 2.028 -2.737 8.325 1.00 0.00 C ATOM 82 NE1 TRP A 6 3.772 -3.980 7.670 1.00 0.00 N ATOM 83 CE2 TRP A 6 2.675 -3.976 8.489 1.00 0.00 C ATOM 84 CE3 TRP A 6 0.867 -2.480 9.060 1.00 0.00 C ATOM 85 CZ2 TRP A 6 2.199 -4.954 9.360 1.00 0.00 C ATOM 86 CZ3 TRP A 6 0.395 -3.452 9.923 1.00 0.00 C ATOM 87 CH2 TRP A 6 1.061 -4.676 10.066 1.00 0.00 C ATOM 0 H TRP A 6 2.531 0.833 3.988 1.00 0.00 H new ATOM 0 HA TRP A 6 2.599 -1.211 4.802 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.386 -0.000 6.933 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.741 -0.146 7.519 1.00 0.00 H new ATOM 0 HD1 TRP A 6 4.595 -2.509 6.286 1.00 0.00 H new ATOM 0 HE1 TRP A 6 4.437 -4.747 7.573 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.348 -1.539 8.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.711 -5.898 9.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.501 -3.264 10.496 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.668 -5.416 10.748 1.00 0.00 H new ATOM 98 N TRP A 7 -0.409 -0.444 5.972 1.00 0.00 N ATOM 99 CA TRP A 7 -1.803 -0.902 6.002 1.00 0.00 C ATOM 100 C TRP A 7 -2.183 -1.641 4.718 1.00 0.00 C ATOM 101 O TRP A 7 -2.441 -1.027 3.682 1.00 0.00 O ATOM 102 CB TRP A 7 -2.746 0.276 6.244 1.00 0.00 C ATOM 103 CG TRP A 7 -2.752 0.743 7.672 1.00 0.00 C ATOM 104 CD1 TRP A 7 -2.062 0.194 8.717 1.00 0.00 C ATOM 105 CD2 TRP A 7 -3.481 1.851 8.214 1.00 0.00 C ATOM 106 NE1 TRP A 7 -2.316 0.894 9.871 1.00 0.00 N ATOM 107 CE2 TRP A 7 -3.184 1.915 9.588 1.00 0.00 C ATOM 108 CE3 TRP A 7 -4.355 2.794 7.670 1.00 0.00 C ATOM 109 CZ2 TRP A 7 -3.730 2.888 10.423 1.00 0.00 C ATOM 110 CZ3 TRP A 7 -4.895 3.758 8.497 1.00 0.00 C ATOM 111 CH2 TRP A 7 -4.581 3.800 9.861 1.00 0.00 C ATOM 0 H TRP A 7 -0.249 0.446 6.445 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.902 -1.607 6.827 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.455 1.105 5.598 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.758 -0.012 5.958 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.412 -0.665 8.645 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.922 0.687 10.789 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.604 2.770 6.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.490 2.921 11.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.571 4.492 8.085 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.019 4.568 10.482 1.00 0.00 H new ATOM 122 N LYS A 8 -2.191 -2.972 4.807 1.00 0.00 N ATOM 123 CA LYS A 8 -2.515 -3.835 3.671 1.00 0.00 C ATOM 124 C LYS A 8 -3.681 -3.296 2.850 1.00 0.00 C ATOM 125 O LYS A 8 -4.467 -2.476 3.326 1.00 0.00 O ATOM 126 CB LYS A 8 -2.837 -5.249 4.161 1.00 0.00 C ATOM 127 CG LYS A 8 -4.072 -5.319 5.043 1.00 0.00 C ATOM 128 CD LYS A 8 -3.754 -4.931 6.478 1.00 0.00 C ATOM 129 CE LYS A 8 -4.823 -5.427 7.439 1.00 0.00 C ATOM 130 NZ LYS A 8 -6.127 -4.742 7.221 1.00 0.00 N ATOM 0 H LYS A 8 -1.974 -3.480 5.665 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.639 -3.858 3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.979 -5.900 3.298 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.982 -5.636 4.715 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.841 -4.656 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.480 -6.329 5.020 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.787 -5.346 6.762 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.671 -3.847 6.553 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.952 -6.502 7.314 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.494 -5.262 8.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.829 -5.108 7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.010 -3.719 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.455 -4.920 6.250 1.00 0.00 H new ATOM 144 N CYS A 9 -3.784 -3.768 1.610 1.00 0.00 N ATOM 145 CA CYS A 9 -4.849 -3.342 0.712 1.00 0.00 C ATOM 146 C CYS A 9 -5.320 -4.504 -0.161 1.00 0.00 C ATOM 147 O CYS A 9 -4.945 -5.654 0.063 1.00 0.00 O ATOM 148 CB CYS A 9 -4.372 -2.171 -0.160 1.00 0.00 C ATOM 149 SG CYS A 9 -3.600 -2.652 -1.745 1.00 0.00 S ATOM 0 H CYS A 9 -3.140 -4.447 1.205 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.694 -3.007 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.223 -1.524 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.656 -1.581 0.411 1.00 0.00 H new ATOM 154 N ASN A 10 -6.139 -4.191 -1.159 1.00 0.00 N ATOM 155 CA ASN A 10 -6.655 -5.206 -2.071 1.00 0.00 C ATOM 156 C ASN A 10 -6.045 -5.036 -3.463 1.00 0.00 C ATOM 157 O ASN A 10 -6.114 -3.956 -4.046 1.00 0.00 O ATOM 158 CB ASN A 10 -8.181 -5.117 -2.158 1.00 0.00 C ATOM 159 CG ASN A 10 -8.832 -4.966 -0.797 1.00 0.00 C ATOM 160 OD1 ASN A 10 -8.523 -5.703 0.139 1.00 0.00 O ATOM 161 ND2 ASN A 10 -9.742 -4.005 -0.681 1.00 0.00 N ATOM 0 H ASN A 10 -6.460 -3.243 -1.357 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.378 -6.186 -1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.457 -4.270 -2.785 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.567 -6.013 -2.644 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.215 -3.855 0.210 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.968 -3.417 -1.483 1.00 0.00 H new ATOM 168 N PRO A 11 -5.440 -6.102 -4.019 1.00 0.00 N ATOM 169 CA PRO A 11 -4.821 -6.050 -5.349 1.00 0.00 C ATOM 170 C PRO A 11 -5.821 -5.686 -6.444 1.00 0.00 C ATOM 171 O PRO A 11 -5.431 -5.297 -7.546 1.00 0.00 O ATOM 172 CB PRO A 11 -4.289 -7.474 -5.562 1.00 0.00 C ATOM 173 CG PRO A 11 -5.029 -8.318 -4.582 1.00 0.00 C ATOM 174 CD PRO A 11 -5.307 -7.432 -3.404 1.00 0.00 C ATOM 0 HA PRO A 11 -4.048 -5.283 -5.402 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.464 -7.811 -6.584 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.214 -7.522 -5.391 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.956 -8.696 -5.014 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -4.437 -9.185 -4.288 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.216 -7.728 -2.881 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.496 -7.461 -2.676 1.00 0.00 H new ATOM 182 N ASN A 12 -7.108 -5.818 -6.140 1.00 0.00 N ATOM 183 CA ASN A 12 -8.158 -5.505 -7.103 1.00 0.00 C ATOM 184 C ASN A 12 -8.181 -4.015 -7.432 1.00 0.00 C ATOM 185 O ASN A 12 -7.839 -3.610 -8.543 1.00 0.00 O ATOM 186 CB ASN A 12 -9.521 -5.939 -6.560 1.00 0.00 C ATOM 187 CG ASN A 12 -9.598 -7.434 -6.319 1.00 0.00 C ATOM 188 OD1 ASN A 12 -9.931 -7.881 -5.222 1.00 0.00 O ATOM 189 ND2 ASN A 12 -9.288 -8.216 -7.346 1.00 0.00 N ATOM 0 H ASN A 12 -7.449 -6.140 -5.234 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.944 -6.054 -8.020 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -9.722 -5.413 -5.627 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -10.300 -5.647 -7.265 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -9.321 -9.230 -7.243 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.017 -7.803 -8.238 1.00 0.00 H new ATOM 196 N ASP A 13 -8.593 -3.203 -6.462 1.00 0.00 N ATOM 197 CA ASP A 13 -8.669 -1.759 -6.655 1.00 0.00 C ATOM 198 C ASP A 13 -7.536 -1.035 -5.928 1.00 0.00 C ATOM 199 O ASP A 13 -7.228 0.116 -6.235 1.00 0.00 O ATOM 200 CB ASP A 13 -10.018 -1.232 -6.164 1.00 0.00 C ATOM 201 CG ASP A 13 -10.369 -1.742 -4.780 1.00 0.00 C ATOM 202 OD1 ASP A 13 -10.388 -2.976 -4.590 1.00 0.00 O ATOM 203 OD2 ASP A 13 -10.628 -0.908 -3.887 1.00 0.00 O ATOM 0 H ASP A 13 -8.879 -3.521 -5.536 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.567 -1.562 -7.722 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.997 -0.142 -6.152 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -10.798 -1.528 -6.866 1.00 0.00 H new ATOM 208 N ASP A 14 -6.920 -1.711 -4.961 1.00 0.00 N ATOM 209 CA ASP A 14 -5.825 -1.125 -4.192 1.00 0.00 C ATOM 210 C ASP A 14 -6.345 -0.042 -3.252 1.00 0.00 C ATOM 211 O ASP A 14 -7.411 0.530 -3.478 1.00 0.00 O ATOM 212 CB ASP A 14 -4.763 -0.541 -5.127 1.00 0.00 C ATOM 213 CG ASP A 14 -3.368 -0.615 -4.535 1.00 0.00 C ATOM 214 OD1 ASP A 14 -3.139 0.003 -3.475 1.00 0.00 O ATOM 215 OD2 ASP A 14 -2.506 -1.293 -5.133 1.00 0.00 O ATOM 0 H ASP A 14 -7.160 -2.665 -4.691 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.371 -1.916 -3.595 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.782 -1.079 -6.075 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.007 0.498 -5.346 1.00 0.00 H new ATOM 220 N LYS A 15 -5.588 0.234 -2.195 1.00 0.00 N ATOM 221 CA LYS A 15 -5.978 1.248 -1.221 1.00 0.00 C ATOM 222 C LYS A 15 -4.835 2.217 -0.940 1.00 0.00 C ATOM 223 O LYS A 15 -4.763 2.810 0.136 1.00 0.00 O ATOM 224 CB LYS A 15 -6.430 0.587 0.079 1.00 0.00 C ATOM 225 CG LYS A 15 -7.476 -0.498 -0.120 1.00 0.00 C ATOM 226 CD LYS A 15 -8.804 0.087 -0.576 1.00 0.00 C ATOM 227 CE LYS A 15 -9.773 0.240 0.586 1.00 0.00 C ATOM 228 NZ LYS A 15 -10.910 1.139 0.245 1.00 0.00 N ATOM 0 H LYS A 15 -4.702 -0.229 -1.991 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.807 1.814 -1.645 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.562 0.156 0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.833 1.351 0.744 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.121 -1.217 -0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.618 -1.044 0.813 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -8.635 1.058 -1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.245 -0.557 -1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.157 -0.740 0.870 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.243 0.637 1.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -11.548 1.217 1.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -10.546 2.081 -0.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.432 0.747 -0.565 1.00 0.00 H new ATOM 242 N CYS A 16 -3.946 2.380 -1.914 1.00 0.00 N ATOM 243 CA CYS A 16 -2.815 3.287 -1.767 1.00 0.00 C ATOM 244 C CYS A 16 -3.215 4.697 -2.189 1.00 0.00 C ATOM 245 O CYS A 16 -2.792 5.190 -3.235 1.00 0.00 O ATOM 246 CB CYS A 16 -1.629 2.799 -2.604 1.00 0.00 C ATOM 247 SG CYS A 16 -0.823 1.278 -1.987 1.00 0.00 S ATOM 0 H CYS A 16 -3.987 1.897 -2.811 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.516 3.306 -0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.971 2.623 -3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.885 3.594 -2.650 1.00 0.00 H new ATOM 252 N CYS A 17 -4.044 5.335 -1.369 1.00 0.00 N ATOM 253 CA CYS A 17 -4.522 6.684 -1.653 1.00 0.00 C ATOM 254 C CYS A 17 -3.376 7.693 -1.680 1.00 0.00 C ATOM 255 O CYS A 17 -3.485 8.746 -2.310 1.00 0.00 O ATOM 256 CB CYS A 17 -5.559 7.107 -0.610 1.00 0.00 C ATOM 257 SG CYS A 17 -7.206 6.364 -0.856 1.00 0.00 S ATOM 0 H CYS A 17 -4.400 4.938 -0.499 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.983 6.670 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.194 6.836 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.655 8.193 -0.628 1.00 0.00 H new ATOM 262 N ARG A 18 -2.284 7.376 -0.994 1.00 0.00 N ATOM 263 CA ARG A 18 -1.134 8.271 -0.948 1.00 0.00 C ATOM 264 C ARG A 18 -0.378 8.255 -2.276 1.00 0.00 C ATOM 265 O ARG A 18 -0.169 7.196 -2.866 1.00 0.00 O ATOM 266 CB ARG A 18 -0.194 7.874 0.194 1.00 0.00 C ATOM 267 CG ARG A 18 0.271 9.051 1.034 1.00 0.00 C ATOM 268 CD ARG A 18 -0.697 9.342 2.170 1.00 0.00 C ATOM 269 NE ARG A 18 -0.332 10.551 2.905 1.00 0.00 N ATOM 270 CZ ARG A 18 0.664 10.612 3.785 1.00 0.00 C ATOM 271 NH1 ARG A 18 1.398 9.536 4.043 1.00 0.00 N ATOM 272 NH2 ARG A 18 0.930 11.752 4.408 1.00 0.00 N ATOM 0 H ARG A 18 -2.171 6.511 -0.465 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.500 9.282 -0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.701 7.156 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.677 7.368 -0.222 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.260 8.840 1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.369 9.934 0.402 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.704 9.452 1.768 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.718 8.494 2.855 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.873 11.399 2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.200 8.657 3.566 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.160 9.589 4.719 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.371 12.582 4.213 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.694 11.798 5.083 1.00 0.00 H new ATOM 286 N PRO A 19 0.048 9.436 -2.765 1.00 0.00 N ATOM 287 CA PRO A 19 0.785 9.547 -4.029 1.00 0.00 C ATOM 288 C PRO A 19 2.045 8.716 -4.049 1.00 0.00 C ATOM 289 O PRO A 19 2.608 8.455 -5.113 1.00 0.00 O ATOM 290 CB PRO A 19 1.128 11.037 -4.123 1.00 0.00 C ATOM 291 CG PRO A 19 0.139 11.717 -3.241 1.00 0.00 C ATOM 292 CD PRO A 19 -0.153 10.750 -2.129 1.00 0.00 C ATOM 0 HA PRO A 19 0.193 9.178 -4.866 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.149 11.229 -3.792 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.053 11.395 -5.150 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.542 12.652 -2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.769 11.966 -3.791 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.518 10.895 -1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.170 10.864 -1.753 1.00 0.00 H new ATOM 300 N LYS A 20 2.502 8.313 -2.880 1.00 0.00 N ATOM 301 CA LYS A 20 3.711 7.532 -2.796 1.00 0.00 C ATOM 302 C LYS A 20 3.435 6.091 -2.358 1.00 0.00 C ATOM 303 O LYS A 20 4.315 5.234 -2.438 1.00 0.00 O ATOM 304 CB LYS A 20 4.686 8.252 -1.871 1.00 0.00 C ATOM 305 CG LYS A 20 5.158 7.463 -0.650 1.00 0.00 C ATOM 306 CD LYS A 20 5.118 8.313 0.608 1.00 0.00 C ATOM 307 CE LYS A 20 3.689 8.657 0.996 1.00 0.00 C ATOM 308 NZ LYS A 20 3.621 9.352 2.310 1.00 0.00 N ATOM 0 H LYS A 20 2.056 8.513 -1.985 1.00 0.00 H new ATOM 0 HA LYS A 20 4.161 7.446 -3.785 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.561 8.541 -2.453 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.215 9.172 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.528 6.584 -0.517 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.174 7.105 -0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.601 7.779 1.426 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.685 9.230 0.448 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.247 9.291 0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.095 7.744 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.877 10.078 2.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.402 8.662 3.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.536 9.802 2.512 1.00 0.00 H new ATOM 322 N LEU A 21 2.215 5.824 -1.896 1.00 0.00 N ATOM 323 CA LEU A 21 1.853 4.482 -1.454 1.00 0.00 C ATOM 324 C LEU A 21 1.828 3.509 -2.629 1.00 0.00 C ATOM 325 O LEU A 21 1.624 3.908 -3.775 1.00 0.00 O ATOM 326 CB LEU A 21 0.492 4.491 -0.756 1.00 0.00 C ATOM 327 CG LEU A 21 0.534 4.793 0.743 1.00 0.00 C ATOM 328 CD1 LEU A 21 -0.871 4.782 1.326 1.00 0.00 C ATOM 329 CD2 LEU A 21 1.419 3.788 1.464 1.00 0.00 C ATOM 0 H LEU A 21 1.467 6.514 -1.819 1.00 0.00 H new ATOM 0 HA LEU A 21 2.610 4.150 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.144 5.231 -1.242 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.020 3.520 -0.902 1.00 0.00 H new ATOM 0 HG LEU A 21 0.958 5.787 0.884 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.824 4.999 2.393 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.477 5.539 0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.320 3.800 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.437 4.018 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.023 2.783 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.431 3.842 1.064 1.00 0.00 H new ATOM 341 N LYS A 22 2.038 2.230 -2.333 1.00 0.00 N ATOM 342 CA LYS A 22 2.042 1.194 -3.360 1.00 0.00 C ATOM 343 C LYS A 22 1.946 -0.190 -2.728 1.00 0.00 C ATOM 344 O LYS A 22 2.795 -0.579 -1.927 1.00 0.00 O ATOM 345 CB LYS A 22 3.311 1.294 -4.210 1.00 0.00 C ATOM 346 CG LYS A 22 3.109 0.867 -5.654 1.00 0.00 C ATOM 347 CD LYS A 22 2.377 1.933 -6.454 1.00 0.00 C ATOM 348 CE LYS A 22 3.344 2.788 -7.257 1.00 0.00 C ATOM 349 NZ LYS A 22 3.439 2.338 -8.673 1.00 0.00 N ATOM 0 H LYS A 22 2.208 1.886 -1.388 1.00 0.00 H new ATOM 0 HA LYS A 22 1.173 1.345 -4.001 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.671 2.322 -4.191 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.089 0.675 -3.762 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.077 0.666 -6.114 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.543 -0.064 -5.683 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.664 1.458 -7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.804 2.567 -5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.019 3.828 -7.228 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.331 2.749 -6.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.108 2.946 -9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.773 1.354 -8.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.502 2.399 -9.120 1.00 0.00 H new ATOM 363 N CYS A 23 0.902 -0.929 -3.091 1.00 0.00 N ATOM 364 CA CYS A 23 0.692 -2.268 -2.555 1.00 0.00 C ATOM 365 C CYS A 23 1.652 -3.266 -3.197 1.00 0.00 C ATOM 366 O CYS A 23 1.305 -3.941 -4.167 1.00 0.00 O ATOM 367 CB CYS A 23 -0.757 -2.707 -2.784 1.00 0.00 C ATOM 368 SG CYS A 23 -1.675 -3.070 -1.253 1.00 0.00 S ATOM 0 H CYS A 23 0.189 -0.623 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 23 0.890 -2.243 -1.483 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.281 -1.923 -3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.761 -3.595 -3.416 1.00 0.00 H new ATOM 373 N SER A 24 2.861 -3.353 -2.651 1.00 0.00 N ATOM 374 CA SER A 24 3.872 -4.267 -3.171 1.00 0.00 C ATOM 375 C SER A 24 3.367 -5.705 -3.152 1.00 0.00 C ATOM 376 O SER A 24 2.314 -5.996 -2.585 1.00 0.00 O ATOM 377 CB SER A 24 5.161 -4.156 -2.355 1.00 0.00 C ATOM 378 OG SER A 24 6.230 -4.831 -2.995 1.00 0.00 O ATOM 0 H SER A 24 3.164 -2.801 -1.848 1.00 0.00 H new ATOM 0 HA SER A 24 4.080 -3.987 -4.204 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.420 -3.106 -2.219 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.004 -4.577 -1.362 1.00 0.00 H new ATOM 0 HG SER A 24 6.949 -4.194 -3.191 1.00 0.00 H new ATOM 384 N LYS A 25 4.122 -6.601 -3.779 1.00 0.00 N ATOM 385 CA LYS A 25 3.750 -8.010 -3.837 1.00 0.00 C ATOM 386 C LYS A 25 4.502 -8.829 -2.790 1.00 0.00 C ATOM 387 O LYS A 25 4.136 -9.969 -2.505 1.00 0.00 O ATOM 388 CB LYS A 25 4.025 -8.572 -5.232 1.00 0.00 C ATOM 389 CG LYS A 25 5.497 -8.573 -5.609 1.00 0.00 C ATOM 390 CD LYS A 25 5.691 -8.349 -7.100 1.00 0.00 C ATOM 391 CE LYS A 25 7.107 -8.692 -7.535 1.00 0.00 C ATOM 392 NZ LYS A 25 7.541 -7.880 -8.705 1.00 0.00 N ATOM 0 H LYS A 25 4.996 -6.376 -4.255 1.00 0.00 H new ATOM 0 HA LYS A 25 2.684 -8.082 -3.622 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.644 -9.592 -5.285 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.471 -7.987 -5.966 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.017 -7.793 -5.052 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.947 -9.523 -5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.980 -8.960 -7.656 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.476 -7.309 -7.344 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.792 -8.526 -6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.163 -9.751 -7.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.511 -8.144 -8.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.903 -8.057 -9.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.513 -6.870 -8.457 1.00 0.00 H new ATOM 406 N LEU A 26 5.557 -8.248 -2.221 1.00 0.00 N ATOM 407 CA LEU A 26 6.353 -8.937 -1.211 1.00 0.00 C ATOM 408 C LEU A 26 5.480 -9.396 -0.044 1.00 0.00 C ATOM 409 O LEU A 26 5.721 -10.450 0.545 1.00 0.00 O ATOM 410 CB LEU A 26 7.478 -8.030 -0.706 1.00 0.00 C ATOM 411 CG LEU A 26 7.021 -6.821 0.116 1.00 0.00 C ATOM 412 CD1 LEU A 26 7.325 -7.033 1.591 1.00 0.00 C ATOM 413 CD2 LEU A 26 7.688 -5.550 -0.389 1.00 0.00 C ATOM 0 H LEU A 26 5.878 -7.305 -2.442 1.00 0.00 H new ATOM 0 HA LEU A 26 6.794 -9.820 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.159 -8.626 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.047 -7.672 -1.564 1.00 0.00 H new ATOM 0 HG LEU A 26 5.943 -6.713 -0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.993 -6.164 2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.801 -7.920 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.398 -7.167 1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.352 -4.701 0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.770 -5.648 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.421 -5.389 -1.433 1.00 0.00 H new ATOM 425 N PHE A 27 4.462 -8.604 0.282 1.00 0.00 N ATOM 426 CA PHE A 27 3.553 -8.946 1.375 1.00 0.00 C ATOM 427 C PHE A 27 2.171 -8.307 1.208 1.00 0.00 C ATOM 428 O PHE A 27 1.316 -8.438 2.084 1.00 0.00 O ATOM 429 CB PHE A 27 4.156 -8.551 2.730 1.00 0.00 C ATOM 430 CG PHE A 27 4.603 -7.114 2.842 1.00 0.00 C ATOM 431 CD1 PHE A 27 4.353 -6.193 1.834 1.00 0.00 C ATOM 432 CD2 PHE A 27 5.278 -6.688 3.976 1.00 0.00 C ATOM 433 CE1 PHE A 27 4.771 -4.881 1.956 1.00 0.00 C ATOM 434 CE2 PHE A 27 5.696 -5.376 4.103 1.00 0.00 C ATOM 435 CZ PHE A 27 5.442 -4.471 3.092 1.00 0.00 C ATOM 0 H PHE A 27 4.246 -7.726 -0.191 1.00 0.00 H new ATOM 0 HA PHE A 27 3.419 -10.027 1.344 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.418 -8.747 3.508 1.00 0.00 H new ATOM 0 HB3 PHE A 27 5.011 -9.197 2.931 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.826 -6.505 0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.480 -7.391 4.771 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.573 -4.176 1.162 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.221 -5.060 4.992 1.00 0.00 H new ATOM 0 HZ PHE A 27 5.767 -3.446 3.189 1.00 0.00 H new ATOM 445 N LYS A 28 1.943 -7.632 0.082 1.00 0.00 N ATOM 446 CA LYS A 28 0.652 -7.001 -0.184 1.00 0.00 C ATOM 447 C LYS A 28 0.340 -5.903 0.831 1.00 0.00 C ATOM 448 O LYS A 28 -0.585 -6.033 1.636 1.00 0.00 O ATOM 449 CB LYS A 28 -0.460 -8.050 -0.166 1.00 0.00 C ATOM 450 CG LYS A 28 -0.226 -9.197 -1.135 1.00 0.00 C ATOM 451 CD LYS A 28 -1.491 -10.014 -1.349 1.00 0.00 C ATOM 452 CE LYS A 28 -2.615 -9.163 -1.918 1.00 0.00 C ATOM 453 NZ LYS A 28 -3.576 -8.734 -0.864 1.00 0.00 N ATOM 0 H LYS A 28 2.634 -7.509 -0.658 1.00 0.00 H new ATOM 0 HA LYS A 28 0.707 -6.542 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.554 -8.451 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.407 -7.568 -0.408 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.119 -8.802 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.565 -9.842 -0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.281 -10.841 -2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.808 -10.451 -0.402 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.194 -8.283 -2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.145 -9.728 -2.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.521 -9.109 -1.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.264 -9.098 0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.615 -7.695 -0.832 1.00 0.00 H new ATOM 467 N LEU A 29 1.103 -4.817 0.783 1.00 0.00 N ATOM 468 CA LEU A 29 0.890 -3.700 1.696 1.00 0.00 C ATOM 469 C LEU A 29 1.254 -2.374 1.034 1.00 0.00 C ATOM 470 O LEU A 29 2.223 -2.291 0.279 1.00 0.00 O ATOM 471 CB LEU A 29 1.702 -3.897 2.978 1.00 0.00 C ATOM 472 CG LEU A 29 1.046 -4.796 4.030 1.00 0.00 C ATOM 473 CD1 LEU A 29 1.252 -6.264 3.685 1.00 0.00 C ATOM 474 CD2 LEU A 29 1.601 -4.491 5.415 1.00 0.00 C ATOM 0 H LEU A 29 1.871 -4.686 0.125 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.169 -3.670 1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.671 -4.320 2.714 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.891 -2.920 3.424 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.025 -4.592 4.035 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.779 -6.886 4.445 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.806 -6.475 2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.319 -6.483 3.650 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.123 -5.139 6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.677 -4.666 5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.401 -3.449 5.666 1.00 0.00 H new ATOM 486 N CYS A 30 0.464 -1.342 1.319 1.00 0.00 N ATOM 487 CA CYS A 30 0.693 -0.018 0.747 1.00 0.00 C ATOM 488 C CYS A 30 1.958 0.615 1.317 1.00 0.00 C ATOM 489 O CYS A 30 1.925 1.253 2.369 1.00 0.00 O ATOM 490 CB CYS A 30 -0.510 0.890 1.014 1.00 0.00 C ATOM 491 SG CYS A 30 -1.804 0.813 -0.269 1.00 0.00 S ATOM 0 H CYS A 30 -0.341 -1.397 1.943 1.00 0.00 H new ATOM 0 HA CYS A 30 0.823 -0.134 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.949 0.619 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.162 1.919 1.102 1.00 0.00 H new ATOM 496 N ASN A 31 3.074 0.436 0.615 1.00 0.00 N ATOM 497 CA ASN A 31 4.352 0.992 1.052 1.00 0.00 C ATOM 498 C ASN A 31 4.796 2.119 0.126 1.00 0.00 C ATOM 499 O ASN A 31 4.083 2.486 -0.807 1.00 0.00 O ATOM 500 CB ASN A 31 5.431 -0.099 1.101 1.00 0.00 C ATOM 501 CG ASN A 31 4.858 -1.500 0.991 1.00 0.00 C ATOM 502 OD1 ASN A 31 4.804 -2.021 -0.229 1.00 0.00 O flip ATOM 503 ND2 ASN A 31 4.468 -2.103 1.990 1.00 0.00 N flip ATOM 0 H ASN A 31 3.119 -0.089 -0.258 1.00 0.00 H new ATOM 0 HA ASN A 31 4.215 1.396 2.055 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.141 0.063 0.290 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.987 -0.011 2.034 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.529 -1.662 2.908 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.084 -3.044 1.900 1.00 0.00 H new ATOM 510 N PHE A 32 5.981 2.664 0.386 1.00 0.00 N ATOM 511 CA PHE A 32 6.517 3.749 -0.427 1.00 0.00 C ATOM 512 C PHE A 32 7.410 3.204 -1.537 1.00 0.00 C ATOM 513 O PHE A 32 8.385 2.499 -1.273 1.00 0.00 O ATOM 514 CB PHE A 32 7.306 4.729 0.443 1.00 0.00 C ATOM 515 CG PHE A 32 6.582 5.151 1.693 1.00 0.00 C ATOM 516 CD1 PHE A 32 5.204 5.309 1.697 1.00 0.00 C ATOM 517 CD2 PHE A 32 7.283 5.392 2.863 1.00 0.00 C ATOM 518 CE1 PHE A 32 4.542 5.699 2.845 1.00 0.00 C ATOM 519 CE2 PHE A 32 6.626 5.782 4.015 1.00 0.00 C ATOM 520 CZ PHE A 32 5.253 5.935 4.005 1.00 0.00 C ATOM 0 H PHE A 32 6.587 2.372 1.153 1.00 0.00 H new ATOM 0 HA PHE A 32 5.679 4.276 -0.883 1.00 0.00 H new ATOM 0 HB2 PHE A 32 8.255 4.270 0.721 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.541 5.615 -0.146 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.643 5.125 0.793 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.356 5.274 2.875 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.469 5.819 2.835 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.185 5.967 4.921 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.736 6.239 4.903 1.00 0.00 H new