USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 266 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 1 ASN : amide:sc= -0.829 X(o=-0.83,f=-1.1) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0282 K(o=-0.028,f=-0.9) USER MOD Single : A 15 GLN : amide:sc= -8.63! C(o=-8.6!,f=-7.5!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -77:sc= -0.249 USER MOD Single : A 23 CYS SG : rot -69:sc= -4.92! USER MOD Single : A 24 GLN : amide:sc=-0.00911 K(o=-0.0091,f=-1.7!) USER MOD Single : A 25 HIS : no HD1:sc=-0.00322 X(o=-0.0032,f=-0.079) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 141:sc= 0.0596 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.952 3.418 5.000 1.00 0.00 N ATOM 2 CA ASN A 1 -26.925 2.557 4.271 1.00 0.00 C ATOM 3 C ASN A 1 -26.462 1.101 4.327 1.00 0.00 C ATOM 4 O ASN A 1 -27.057 0.276 4.992 1.00 0.00 O ATOM 5 CB ASN A 1 -27.012 3.009 2.811 1.00 0.00 C ATOM 6 CG ASN A 1 -28.220 2.348 2.143 1.00 0.00 C ATOM 7 OD1 ASN A 1 -28.102 1.780 1.076 1.00 0.00 O ATOM 8 ND2 ASN A 1 -29.384 2.402 2.730 1.00 0.00 N ATOM 0 H1 ASN A 1 -26.268 4.408 4.961 1.00 0.00 H new ATOM 0 H2 ASN A 1 -25.893 3.112 5.992 1.00 0.00 H new ATOM 0 H3 ASN A 1 -25.015 3.336 4.556 1.00 0.00 H new ATOM 0 HA ASN A 1 -27.906 2.643 4.738 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -27.103 4.094 2.760 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -26.098 2.741 2.281 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -30.196 1.967 2.293 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -29.482 2.879 3.626 1.00 0.00 H new ATOM 17 N GLU A 2 -25.400 0.777 3.631 1.00 0.00 N ATOM 18 CA GLU A 2 -24.886 -0.629 3.636 1.00 0.00 C ATOM 19 C GLU A 2 -23.360 -0.610 3.711 1.00 0.00 C ATOM 20 O GLU A 2 -22.773 0.087 4.515 1.00 0.00 O ATOM 21 CB GLU A 2 -25.317 -1.339 2.348 1.00 0.00 C ATOM 22 CG GLU A 2 -26.816 -1.177 2.161 1.00 0.00 C ATOM 23 CD GLU A 2 -27.251 -1.867 0.866 1.00 0.00 C ATOM 24 OE1 GLU A 2 -26.533 -2.744 0.416 1.00 0.00 O ATOM 25 OE2 GLU A 2 -28.293 -1.504 0.346 1.00 0.00 O ATOM 0 H GLU A 2 -24.864 1.428 3.057 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.292 -1.159 4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.785 -0.921 1.493 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.058 -2.397 2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -27.347 -1.608 3.010 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -27.076 -0.119 2.126 1.00 0.00 H new ATOM 32 N LEU A 3 -22.715 -1.377 2.880 1.00 0.00 N ATOM 33 CA LEU A 3 -21.228 -1.417 2.898 1.00 0.00 C ATOM 34 C LEU A 3 -20.655 -0.052 2.553 1.00 0.00 C ATOM 35 O LEU A 3 -21.235 0.711 1.806 1.00 0.00 O ATOM 36 CB LEU A 3 -20.713 -2.395 1.844 1.00 0.00 C ATOM 37 CG LEU A 3 -21.377 -3.773 1.982 1.00 0.00 C ATOM 38 CD1 LEU A 3 -20.538 -4.794 1.220 1.00 0.00 C ATOM 39 CD2 LEU A 3 -21.456 -4.199 3.455 1.00 0.00 C ATOM 0 H LEU A 3 -23.156 -1.981 2.186 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.921 -1.723 3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.907 -1.995 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.632 -2.499 1.940 1.00 0.00 H new ATOM 0 HG LEU A 3 -22.389 -3.719 1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.996 -5.779 1.308 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -20.486 -4.510 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.532 -4.823 1.638 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.930 -5.178 3.526 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -20.451 -4.252 3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -22.043 -3.470 4.014 1.00 0.00 H new ATOM 51 N ASP A 4 -19.484 0.233 3.042 1.00 0.00 N ATOM 52 CA ASP A 4 -18.839 1.510 2.686 1.00 0.00 C ATOM 53 C ASP A 4 -18.489 1.421 1.212 1.00 0.00 C ATOM 54 O ASP A 4 -18.791 0.439 0.561 1.00 0.00 O ATOM 55 CB ASP A 4 -17.568 1.700 3.524 1.00 0.00 C ATOM 56 CG ASP A 4 -17.896 2.448 4.822 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.565 3.464 4.743 1.00 0.00 O ATOM 58 OD2 ASP A 4 -17.472 1.990 5.869 1.00 0.00 O ATOM 0 H ASP A 4 -18.951 -0.366 3.672 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.497 2.357 2.880 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.128 0.730 3.756 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.826 2.258 2.952 1.00 0.00 H new ATOM 63 N VAL A 5 -17.871 2.428 0.674 1.00 0.00 N ATOM 64 CA VAL A 5 -17.513 2.405 -0.772 1.00 0.00 C ATOM 65 C VAL A 5 -16.018 2.105 -0.933 1.00 0.00 C ATOM 66 O VAL A 5 -15.661 1.136 -1.573 1.00 0.00 O ATOM 67 CB VAL A 5 -17.948 3.744 -1.389 1.00 0.00 C ATOM 68 CG1 VAL A 5 -17.102 4.087 -2.626 1.00 0.00 C ATOM 69 CG2 VAL A 5 -19.427 3.623 -1.769 1.00 0.00 C ATOM 0 H VAL A 5 -17.595 3.273 1.174 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.033 1.610 -1.306 1.00 0.00 H new ATOM 0 HB VAL A 5 -17.802 4.548 -0.668 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -17.433 5.039 -3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.053 4.161 -2.340 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -17.220 3.305 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -19.767 4.560 -2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -19.553 2.815 -2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.015 3.408 -0.877 1.00 0.00 H new ATOM 79 N PRO A 6 -15.144 2.873 -0.347 1.00 0.00 N ATOM 80 CA PRO A 6 -13.694 2.604 -0.431 1.00 0.00 C ATOM 81 C PRO A 6 -13.263 1.682 0.699 1.00 0.00 C ATOM 82 O PRO A 6 -12.555 2.067 1.605 1.00 0.00 O ATOM 83 CB PRO A 6 -13.112 3.981 -0.252 1.00 0.00 C ATOM 84 CG PRO A 6 -13.982 4.577 0.793 1.00 0.00 C ATOM 85 CD PRO A 6 -15.395 4.085 0.458 1.00 0.00 C ATOM 0 HA PRO A 6 -13.382 2.112 -1.352 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.070 3.941 0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.142 4.555 -1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.678 4.257 1.790 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -13.929 5.666 0.778 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -15.968 3.860 1.358 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.960 4.831 -0.101 1.00 0.00 H new ATOM 93 N GLU A 7 -13.721 0.470 0.665 1.00 0.00 N ATOM 94 CA GLU A 7 -13.378 -0.495 1.732 1.00 0.00 C ATOM 95 C GLU A 7 -12.061 -1.179 1.360 1.00 0.00 C ATOM 96 O GLU A 7 -11.152 -1.259 2.163 1.00 0.00 O ATOM 97 CB GLU A 7 -14.540 -1.504 1.868 1.00 0.00 C ATOM 98 CG GLU A 7 -14.020 -2.868 2.325 1.00 0.00 C ATOM 99 CD GLU A 7 -15.175 -3.709 2.877 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.481 -3.562 4.048 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.732 -4.485 2.118 1.00 0.00 O ATOM 0 H GLU A 7 -14.327 0.102 -0.068 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.243 -0.003 2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.272 -1.130 2.584 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.053 -1.606 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.549 -3.386 1.489 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.256 -2.737 3.091 1.00 0.00 H new ATOM 108 N GLN A 8 -11.927 -1.645 0.147 1.00 0.00 N ATOM 109 CA GLN A 8 -10.638 -2.279 -0.245 1.00 0.00 C ATOM 110 C GLN A 8 -9.528 -1.291 0.105 1.00 0.00 C ATOM 111 O GLN A 8 -8.472 -1.652 0.568 1.00 0.00 O ATOM 112 CB GLN A 8 -10.647 -2.583 -1.746 1.00 0.00 C ATOM 113 CG GLN A 8 -12.042 -3.085 -2.152 1.00 0.00 C ATOM 114 CD GLN A 8 -11.946 -3.946 -3.414 1.00 0.00 C ATOM 115 OE1 GLN A 8 -11.899 -3.432 -4.514 1.00 0.00 O ATOM 116 NE2 GLN A 8 -11.915 -5.244 -3.295 1.00 0.00 N ATOM 0 H GLN A 8 -12.643 -1.615 -0.579 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.482 -3.221 0.280 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.391 -1.687 -2.312 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -9.894 -3.335 -1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.479 -3.665 -1.339 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -12.704 -2.238 -2.330 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.955 -5.672 -2.370 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.851 -5.831 -4.127 1.00 0.00 H new ATOM 125 N VAL A 9 -9.806 -0.031 -0.074 1.00 0.00 N ATOM 126 CA VAL A 9 -8.832 1.029 0.283 1.00 0.00 C ATOM 127 C VAL A 9 -8.335 0.772 1.701 1.00 0.00 C ATOM 128 O VAL A 9 -7.212 0.386 1.936 1.00 0.00 O ATOM 129 CB VAL A 9 -9.556 2.378 0.287 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.602 3.479 0.770 1.00 0.00 C ATOM 131 CG2 VAL A 9 -10.099 2.698 -1.117 1.00 0.00 C ATOM 0 H VAL A 9 -10.685 0.312 -0.460 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.006 1.031 -0.428 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.402 2.328 0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -9.122 4.437 0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.263 3.249 1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.742 3.534 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.611 3.660 -1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.272 2.741 -1.826 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.799 1.920 -1.422 1.00 0.00 H new ATOM 141 N ASP A 10 -9.198 0.979 2.650 1.00 0.00 N ATOM 142 CA ASP A 10 -8.839 0.761 4.073 1.00 0.00 C ATOM 143 C ASP A 10 -8.060 -0.541 4.201 1.00 0.00 C ATOM 144 O ASP A 10 -7.117 -0.634 4.953 1.00 0.00 O ATOM 145 CB ASP A 10 -10.135 0.699 4.877 1.00 0.00 C ATOM 146 CG ASP A 10 -9.845 0.226 6.303 1.00 0.00 C ATOM 147 OD1 ASP A 10 -9.551 1.069 7.137 1.00 0.00 O ATOM 148 OD2 ASP A 10 -9.922 -0.968 6.539 1.00 0.00 O ATOM 0 H ASP A 10 -10.155 1.296 2.496 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.213 1.570 4.449 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.606 1.682 4.900 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.839 0.020 4.396 1.00 0.00 H new ATOM 153 N LYS A 11 -8.424 -1.530 3.444 1.00 0.00 N ATOM 154 CA LYS A 11 -7.677 -2.813 3.494 1.00 0.00 C ATOM 155 C LYS A 11 -6.357 -2.615 2.762 1.00 0.00 C ATOM 156 O LYS A 11 -5.317 -3.063 3.196 1.00 0.00 O ATOM 157 CB LYS A 11 -8.478 -3.920 2.810 1.00 0.00 C ATOM 158 CG LYS A 11 -9.806 -4.139 3.542 1.00 0.00 C ATOM 159 CD LYS A 11 -10.392 -5.497 3.134 1.00 0.00 C ATOM 160 CE LYS A 11 -11.875 -5.551 3.498 1.00 0.00 C ATOM 161 NZ LYS A 11 -12.367 -6.951 3.353 1.00 0.00 N ATOM 0 H LYS A 11 -9.207 -1.507 2.791 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.505 -3.103 4.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.667 -3.653 1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.901 -4.845 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.650 -4.107 4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.506 -3.340 3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.265 -5.651 2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.855 -6.301 3.637 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.023 -5.205 4.521 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.445 -4.884 2.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.376 -6.992 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.238 -7.264 2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.830 -7.575 3.988 1.00 0.00 H new ATOM 175 N LEU A 12 -6.390 -1.922 1.661 1.00 0.00 N ATOM 176 CA LEU A 12 -5.143 -1.664 0.914 1.00 0.00 C ATOM 177 C LEU A 12 -4.184 -0.969 1.865 1.00 0.00 C ATOM 178 O LEU A 12 -3.083 -1.413 2.095 1.00 0.00 O ATOM 179 CB LEU A 12 -5.446 -0.769 -0.267 1.00 0.00 C ATOM 180 CG LEU A 12 -6.246 -1.480 -1.405 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.483 -1.313 -2.703 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.453 -2.992 -1.195 1.00 0.00 C ATOM 0 H LEU A 12 -7.234 -1.524 1.249 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.705 -2.590 0.542 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.014 0.095 0.079 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.509 -0.391 -0.675 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.232 -1.015 -1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.027 -1.804 -3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.377 -0.252 -2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.495 -1.763 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.017 -3.402 -2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.484 -3.487 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.005 -3.159 -0.270 1.00 0.00 H new ATOM 194 N ILE A 13 -4.619 0.110 2.444 1.00 0.00 N ATOM 195 CA ILE A 13 -3.781 0.837 3.417 1.00 0.00 C ATOM 196 C ILE A 13 -3.054 -0.165 4.333 1.00 0.00 C ATOM 197 O ILE A 13 -1.864 -0.062 4.563 1.00 0.00 O ATOM 198 CB ILE A 13 -4.730 1.716 4.244 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.878 3.086 3.580 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.201 1.891 5.671 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.494 2.946 2.189 1.00 0.00 C ATOM 0 H ILE A 13 -5.537 0.522 2.278 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.025 1.441 2.915 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.702 1.225 4.290 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.504 3.730 4.198 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.903 3.567 3.505 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.889 2.517 6.240 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.118 0.916 6.150 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.220 2.365 5.640 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.591 3.931 1.733 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.852 2.321 1.568 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.479 2.486 2.272 1.00 0.00 H new ATOM 213 N GLN A 14 -3.771 -1.111 4.875 1.00 0.00 N ATOM 214 CA GLN A 14 -3.136 -2.086 5.791 1.00 0.00 C ATOM 215 C GLN A 14 -1.954 -2.749 5.103 1.00 0.00 C ATOM 216 O GLN A 14 -0.881 -2.838 5.663 1.00 0.00 O ATOM 217 CB GLN A 14 -4.150 -3.145 6.208 1.00 0.00 C ATOM 218 CG GLN A 14 -5.261 -2.496 7.031 1.00 0.00 C ATOM 219 CD GLN A 14 -6.107 -3.580 7.696 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.583 -4.562 8.185 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.402 -3.441 7.735 1.00 0.00 N ATOM 0 H GLN A 14 -4.770 -1.247 4.720 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.784 -1.560 6.679 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.571 -3.627 5.326 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.659 -3.923 6.792 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.831 -1.841 7.788 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.886 -1.875 6.390 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.839 -2.616 7.324 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.979 -4.157 8.177 1.00 0.00 H new ATOM 230 N GLN A 15 -2.120 -3.211 3.893 1.00 0.00 N ATOM 231 CA GLN A 15 -0.956 -3.854 3.211 1.00 0.00 C ATOM 232 C GLN A 15 -0.091 -2.768 2.581 1.00 0.00 C ATOM 233 O GLN A 15 1.099 -2.930 2.411 1.00 0.00 O ATOM 234 CB GLN A 15 -1.413 -4.862 2.145 1.00 0.00 C ATOM 235 CG GLN A 15 -2.402 -4.230 1.168 1.00 0.00 C ATOM 236 CD GLN A 15 -1.656 -3.361 0.151 1.00 0.00 C ATOM 237 OE1 GLN A 15 -0.882 -3.862 -0.638 1.00 0.00 O ATOM 238 NE2 GLN A 15 -1.865 -2.074 0.129 1.00 0.00 N ATOM 0 H GLN A 15 -2.987 -3.174 3.357 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.377 -4.407 3.951 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.546 -5.234 1.598 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.877 -5.721 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.962 -5.009 0.651 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.127 -3.625 1.713 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.515 -1.652 0.792 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.378 -1.490 -0.551 1.00 0.00 H new ATOM 247 N ALA A 16 -0.676 -1.651 2.255 1.00 0.00 N ATOM 248 CA ALA A 16 0.111 -0.544 1.649 1.00 0.00 C ATOM 249 C ALA A 16 1.245 -0.137 2.597 1.00 0.00 C ATOM 250 O ALA A 16 2.369 0.063 2.182 1.00 0.00 O ATOM 251 CB ALA A 16 -0.816 0.651 1.409 1.00 0.00 C ATOM 0 H ALA A 16 -1.669 -1.457 2.383 1.00 0.00 H new ATOM 0 HA ALA A 16 0.541 -0.872 0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.248 1.468 0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.620 0.358 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.241 0.978 2.358 1.00 0.00 H new ATOM 257 N THR A 17 0.958 -0.012 3.866 1.00 0.00 N ATOM 258 CA THR A 17 2.009 0.381 4.831 1.00 0.00 C ATOM 259 C THR A 17 3.227 -0.528 4.632 1.00 0.00 C ATOM 260 O THR A 17 4.354 -0.075 4.617 1.00 0.00 O ATOM 261 CB THR A 17 1.426 0.246 6.251 1.00 0.00 C ATOM 262 OG1 THR A 17 0.824 1.475 6.626 1.00 0.00 O ATOM 263 CG2 THR A 17 2.514 -0.110 7.261 1.00 0.00 C ATOM 0 H THR A 17 0.035 -0.167 4.271 1.00 0.00 H new ATOM 0 HA THR A 17 2.329 1.412 4.679 1.00 0.00 H new ATOM 0 HB THR A 17 0.686 -0.554 6.246 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.450 1.394 7.528 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.074 -0.199 8.254 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.973 -1.058 6.982 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.273 0.672 7.269 1.00 0.00 H new ATOM 271 N SER A 18 3.007 -1.800 4.473 1.00 0.00 N ATOM 272 CA SER A 18 4.150 -2.727 4.269 1.00 0.00 C ATOM 273 C SER A 18 4.830 -2.393 2.941 1.00 0.00 C ATOM 274 O SER A 18 6.031 -2.238 2.872 1.00 0.00 O ATOM 275 CB SER A 18 3.633 -4.164 4.249 1.00 0.00 C ATOM 276 OG SER A 18 3.305 -4.529 2.916 1.00 0.00 O ATOM 0 H SER A 18 2.086 -2.238 4.475 1.00 0.00 H new ATOM 0 HA SER A 18 4.871 -2.620 5.079 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.390 -4.840 4.647 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.756 -4.255 4.889 1.00 0.00 H new ATOM 0 HG SER A 18 2.444 -4.131 2.670 1.00 0.00 H new ATOM 282 N ILE A 19 4.069 -2.258 1.884 1.00 0.00 N ATOM 283 CA ILE A 19 4.662 -1.916 0.574 1.00 0.00 C ATOM 284 C ILE A 19 5.598 -0.715 0.766 1.00 0.00 C ATOM 285 O ILE A 19 6.667 -0.653 0.194 1.00 0.00 O ATOM 286 CB ILE A 19 3.507 -1.576 -0.395 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.961 -2.853 -1.062 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.984 -0.614 -1.479 1.00 0.00 C ATOM 289 CD1 ILE A 19 2.049 -3.606 -0.098 1.00 0.00 C ATOM 0 H ILE A 19 3.055 -2.373 1.882 1.00 0.00 H new ATOM 0 HA ILE A 19 5.240 -2.743 0.162 1.00 0.00 H new ATOM 0 HB ILE A 19 2.714 -1.106 0.186 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.410 -2.592 -1.966 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.788 -3.494 -1.367 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.158 -0.386 -2.152 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.341 0.307 -1.017 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.795 -1.075 -2.043 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.671 -4.506 -0.583 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.612 -3.883 0.793 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.212 -2.967 0.185 1.00 0.00 H new ATOM 301 N GLU A 20 5.203 0.235 1.573 1.00 0.00 N ATOM 302 CA GLU A 20 6.072 1.422 1.802 1.00 0.00 C ATOM 303 C GLU A 20 7.485 0.942 2.145 1.00 0.00 C ATOM 304 O GLU A 20 8.470 1.495 1.698 1.00 0.00 O ATOM 305 CB GLU A 20 5.501 2.245 2.970 1.00 0.00 C ATOM 306 CG GLU A 20 5.928 3.720 2.842 1.00 0.00 C ATOM 307 CD GLU A 20 5.925 4.390 4.219 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.877 4.865 4.624 1.00 0.00 O ATOM 309 OE2 GLU A 20 6.973 4.419 4.843 1.00 0.00 O ATOM 0 H GLU A 20 4.319 0.238 2.081 1.00 0.00 H new ATOM 0 HA GLU A 20 6.107 2.043 0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.413 2.173 2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.854 1.838 3.918 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.923 3.782 2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.249 4.246 2.171 1.00 0.00 H new ATOM 316 N ARG A 21 7.579 -0.086 2.939 1.00 0.00 N ATOM 317 CA ARG A 21 8.914 -0.619 3.327 1.00 0.00 C ATOM 318 C ARG A 21 9.485 -1.459 2.178 1.00 0.00 C ATOM 319 O ARG A 21 10.653 -1.371 1.854 1.00 0.00 O ATOM 320 CB ARG A 21 8.756 -1.495 4.575 1.00 0.00 C ATOM 321 CG ARG A 21 8.614 -0.611 5.821 1.00 0.00 C ATOM 322 CD ARG A 21 7.493 0.407 5.607 1.00 0.00 C ATOM 323 NE ARG A 21 7.100 1.000 6.916 1.00 0.00 N ATOM 324 CZ ARG A 21 6.437 0.286 7.784 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.131 -0.953 7.513 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.083 0.811 8.926 1.00 0.00 N ATOM 0 H ARG A 21 6.783 -0.584 3.339 1.00 0.00 H new ATOM 0 HA ARG A 21 9.594 0.206 3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.880 -2.135 4.471 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.620 -2.151 4.681 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.396 -1.228 6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.553 -0.095 6.022 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.825 1.191 4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.633 -0.076 5.142 1.00 0.00 H new ATOM 0 HE ARG A 21 7.349 1.965 7.134 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.410 -1.364 6.622 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.613 -1.511 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.325 1.779 9.139 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.565 0.253 9.605 1.00 0.00 H new ATOM 340 N LEU A 22 8.673 -2.277 1.562 1.00 0.00 N ATOM 341 CA LEU A 22 9.170 -3.125 0.438 1.00 0.00 C ATOM 342 C LEU A 22 9.598 -2.235 -0.731 1.00 0.00 C ATOM 343 O LEU A 22 10.748 -2.213 -1.121 1.00 0.00 O ATOM 344 CB LEU A 22 8.056 -4.063 -0.030 1.00 0.00 C ATOM 345 CG LEU A 22 7.407 -4.770 1.160 1.00 0.00 C ATOM 346 CD1 LEU A 22 6.628 -5.984 0.660 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.465 -5.242 2.168 1.00 0.00 C ATOM 0 H LEU A 22 7.686 -2.395 1.789 1.00 0.00 H new ATOM 0 HA LEU A 22 10.022 -3.710 0.784 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.303 -3.496 -0.577 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.463 -4.802 -0.720 1.00 0.00 H new ATOM 0 HG LEU A 22 6.741 -4.064 1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.163 -6.492 1.505 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.856 -5.659 -0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.308 -6.670 0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.974 -5.741 3.004 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.148 -5.938 1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.025 -4.383 2.537 1.00 0.00 H new ATOM 359 N CYS A 23 8.670 -1.509 -1.291 1.00 0.00 N ATOM 360 CA CYS A 23 8.984 -0.610 -2.443 1.00 0.00 C ATOM 361 C CYS A 23 10.316 0.107 -2.220 1.00 0.00 C ATOM 362 O CYS A 23 11.196 0.069 -3.057 1.00 0.00 O ATOM 363 CB CYS A 23 7.868 0.424 -2.567 1.00 0.00 C ATOM 364 SG CYS A 23 7.809 1.437 -1.070 1.00 0.00 S ATOM 0 H CYS A 23 7.693 -1.499 -0.997 1.00 0.00 H new ATOM 0 HA CYS A 23 9.060 -1.204 -3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 23 8.039 1.055 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.911 -0.076 -2.718 1.00 0.00 H new ATOM 0 HG CYS A 23 7.392 0.714 -0.073 1.00 0.00 H new ATOM 370 N GLN A 24 10.477 0.761 -1.104 1.00 0.00 N ATOM 371 CA GLN A 24 11.751 1.473 -0.840 1.00 0.00 C ATOM 372 C GLN A 24 12.923 0.523 -1.110 1.00 0.00 C ATOM 373 O GLN A 24 14.027 0.944 -1.387 1.00 0.00 O ATOM 374 CB GLN A 24 11.763 1.931 0.624 1.00 0.00 C ATOM 375 CG GLN A 24 10.995 3.251 0.762 1.00 0.00 C ATOM 376 CD GLN A 24 10.893 3.629 2.241 1.00 0.00 C ATOM 377 OE1 GLN A 24 11.097 2.803 3.107 1.00 0.00 O ATOM 378 NE2 GLN A 24 10.583 4.854 2.565 1.00 0.00 N ATOM 0 H GLN A 24 9.778 0.831 -0.364 1.00 0.00 H new ATOM 0 HA GLN A 24 11.845 2.342 -1.491 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.310 1.168 1.257 1.00 0.00 H new ATOM 0 HB3 GLN A 24 12.790 2.060 0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 24 11.504 4.040 0.208 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.999 3.151 0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.412 5.547 1.836 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.512 5.119 3.547 1.00 0.00 H new ATOM 387 N HIS A 25 12.686 -0.760 -1.026 1.00 0.00 N ATOM 388 CA HIS A 25 13.773 -1.753 -1.276 1.00 0.00 C ATOM 389 C HIS A 25 13.710 -2.242 -2.727 1.00 0.00 C ATOM 390 O HIS A 25 14.600 -2.012 -3.520 1.00 0.00 O ATOM 391 CB HIS A 25 13.572 -2.946 -0.324 1.00 0.00 C ATOM 392 CG HIS A 25 14.896 -3.599 -0.017 1.00 0.00 C ATOM 393 ND1 HIS A 25 15.894 -2.946 0.693 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.400 -4.842 -0.318 1.00 0.00 C ATOM 395 CE1 HIS A 25 16.938 -3.791 0.795 1.00 0.00 C ATOM 396 NE2 HIS A 25 16.686 -4.956 0.197 1.00 0.00 N ATOM 0 H HIS A 25 11.779 -1.165 -0.793 1.00 0.00 H new ATOM 0 HA HIS A 25 14.744 -1.290 -1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 25 13.103 -2.608 0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.897 -3.672 -0.777 1.00 0.00 H new ATOM 0 HD2 HIS A 25 14.878 -5.610 -0.869 1.00 0.00 H new ATOM 0 HE1 HIS A 25 17.864 -3.554 1.298 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.307 -5.762 0.131 1.00 0.00 H new ATOM 405 N TYR A 26 12.666 -2.950 -3.052 1.00 0.00 N ATOM 406 CA TYR A 26 12.518 -3.513 -4.425 1.00 0.00 C ATOM 407 C TYR A 26 12.825 -2.465 -5.505 1.00 0.00 C ATOM 408 O TYR A 26 13.819 -2.565 -6.198 1.00 0.00 O ATOM 409 CB TYR A 26 11.084 -4.022 -4.604 1.00 0.00 C ATOM 410 CG TYR A 26 10.912 -5.327 -3.862 1.00 0.00 C ATOM 411 CD1 TYR A 26 10.526 -5.322 -2.517 1.00 0.00 C ATOM 412 CD2 TYR A 26 11.141 -6.540 -4.520 1.00 0.00 C ATOM 413 CE1 TYR A 26 10.370 -6.531 -1.830 1.00 0.00 C ATOM 414 CE2 TYR A 26 10.985 -7.750 -3.833 1.00 0.00 C ATOM 415 CZ TYR A 26 10.598 -7.746 -2.489 1.00 0.00 C ATOM 416 OH TYR A 26 10.443 -8.938 -1.812 1.00 0.00 O ATOM 0 H TYR A 26 11.898 -3.166 -2.417 1.00 0.00 H new ATOM 0 HA TYR A 26 13.232 -4.329 -4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.376 -3.283 -4.229 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.867 -4.163 -5.663 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.349 -4.385 -2.009 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.438 -6.543 -5.558 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.074 -6.527 -0.791 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.163 -8.686 -4.341 1.00 0.00 H new ATOM 0 HH TYR A 26 10.639 -9.685 -2.416 1.00 0.00 H new ATOM 426 N ILE A 27 11.977 -1.481 -5.692 1.00 0.00 N ATOM 427 CA ILE A 27 12.243 -0.476 -6.767 1.00 0.00 C ATOM 428 C ILE A 27 13.125 0.669 -6.247 1.00 0.00 C ATOM 429 O ILE A 27 13.841 1.297 -7.002 1.00 0.00 O ATOM 430 CB ILE A 27 10.911 0.072 -7.318 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.208 0.955 -8.537 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.160 0.881 -6.247 1.00 0.00 C ATOM 433 CD1 ILE A 27 9.905 1.313 -9.257 1.00 0.00 C ATOM 0 H ILE A 27 11.123 -1.332 -5.154 1.00 0.00 H new ATOM 0 HA ILE A 27 12.782 -0.971 -7.575 1.00 0.00 H new ATOM 0 HB ILE A 27 10.274 -0.763 -7.608 1.00 0.00 H new ATOM 0 HG12 ILE A 27 11.720 1.864 -8.221 1.00 0.00 H new ATOM 0 HG13 ILE A 27 11.878 0.433 -9.220 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.225 1.255 -6.663 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.946 0.241 -5.391 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.776 1.721 -5.927 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.127 1.940 -10.121 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.410 0.400 -9.589 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.249 1.854 -8.575 1.00 0.00 H new ATOM 445 N GLY A 28 13.059 0.961 -4.969 1.00 0.00 N ATOM 446 CA GLY A 28 13.868 2.083 -4.389 1.00 0.00 C ATOM 447 C GLY A 28 12.911 3.175 -3.901 1.00 0.00 C ATOM 448 O GLY A 28 13.098 3.759 -2.852 1.00 0.00 O ATOM 0 H GLY A 28 12.474 0.466 -4.296 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.480 1.720 -3.563 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.549 2.485 -5.139 1.00 0.00 H new ATOM 452 N TRP A 29 11.882 3.445 -4.664 1.00 0.00 N ATOM 453 CA TRP A 29 10.879 4.486 -4.283 1.00 0.00 C ATOM 454 C TRP A 29 9.478 3.866 -4.380 1.00 0.00 C ATOM 455 O TRP A 29 9.335 2.668 -4.465 1.00 0.00 O ATOM 456 CB TRP A 29 11.001 5.665 -5.253 1.00 0.00 C ATOM 457 CG TRP A 29 10.611 5.222 -6.626 1.00 0.00 C ATOM 458 CD1 TRP A 29 11.273 4.296 -7.352 1.00 0.00 C ATOM 459 CD2 TRP A 29 9.493 5.665 -7.446 1.00 0.00 C ATOM 460 NE1 TRP A 29 10.618 4.122 -8.557 1.00 0.00 N ATOM 461 CE2 TRP A 29 9.519 4.947 -8.664 1.00 0.00 C ATOM 462 CE3 TRP A 29 8.465 6.605 -7.253 1.00 0.00 C ATOM 463 CZ2 TRP A 29 8.562 5.150 -9.654 1.00 0.00 C ATOM 464 CZ3 TRP A 29 7.497 6.813 -8.249 1.00 0.00 C ATOM 465 CH2 TRP A 29 7.546 6.085 -9.448 1.00 0.00 C ATOM 0 H TRP A 29 11.691 2.979 -5.551 1.00 0.00 H new ATOM 0 HA TRP A 29 11.052 4.839 -3.266 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.361 6.485 -4.928 1.00 0.00 H new ATOM 0 HB3 TRP A 29 12.024 6.042 -5.258 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.168 3.776 -7.042 1.00 0.00 H new ATOM 0 HE1 TRP A 29 10.912 3.464 -9.279 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.420 7.170 -6.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.605 4.588 -10.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.711 7.537 -8.092 1.00 0.00 H new ATOM 0 HH2 TRP A 29 6.799 6.248 -10.210 1.00 0.00 H new ATOM 476 N CYS A 30 8.441 4.659 -4.371 1.00 0.00 N ATOM 477 CA CYS A 30 7.062 4.087 -4.467 1.00 0.00 C ATOM 478 C CYS A 30 6.634 4.049 -5.951 1.00 0.00 C ATOM 479 O CYS A 30 6.489 5.084 -6.565 1.00 0.00 O ATOM 480 CB CYS A 30 6.104 4.992 -3.687 1.00 0.00 C ATOM 481 SG CYS A 30 6.566 6.722 -3.947 1.00 0.00 S ATOM 0 H CYS A 30 8.486 5.676 -4.302 1.00 0.00 H new ATOM 0 HA CYS A 30 7.042 3.078 -4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.079 4.824 -4.017 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.141 4.750 -2.625 1.00 0.00 H new ATOM 0 HG CYS A 30 5.492 7.445 -4.063 1.00 0.00 H new ATOM 487 N PRO A 31 6.428 2.886 -6.544 1.00 0.00 N ATOM 488 CA PRO A 31 6.024 2.812 -7.974 1.00 0.00 C ATOM 489 C PRO A 31 4.566 3.255 -8.176 1.00 0.00 C ATOM 490 O PRO A 31 4.176 3.663 -9.251 1.00 0.00 O ATOM 491 CB PRO A 31 6.224 1.336 -8.360 1.00 0.00 C ATOM 492 CG PRO A 31 6.210 0.563 -7.071 1.00 0.00 C ATOM 493 CD PRO A 31 6.543 1.549 -5.936 1.00 0.00 C ATOM 0 HA PRO A 31 6.614 3.482 -8.599 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.431 0.997 -9.027 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.167 1.196 -8.889 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.234 0.107 -6.908 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.939 -0.247 -7.102 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.853 1.435 -5.100 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.547 1.378 -5.547 1.00 0.00 H new ATOM 501 N PHE A 32 3.764 3.182 -7.145 1.00 0.00 N ATOM 502 CA PHE A 32 2.343 3.602 -7.268 1.00 0.00 C ATOM 503 C PHE A 32 2.258 5.123 -7.078 1.00 0.00 C ATOM 504 O PHE A 32 2.013 5.861 -8.012 1.00 0.00 O ATOM 505 CB PHE A 32 1.504 2.893 -6.189 1.00 0.00 C ATOM 506 CG PHE A 32 1.078 1.516 -6.667 1.00 0.00 C ATOM 507 CD1 PHE A 32 2.032 0.615 -7.153 1.00 0.00 C ATOM 508 CD2 PHE A 32 -0.273 1.142 -6.618 1.00 0.00 C ATOM 509 CE1 PHE A 32 1.639 -0.657 -7.589 1.00 0.00 C ATOM 510 CE2 PHE A 32 -0.665 -0.130 -7.056 1.00 0.00 C ATOM 511 CZ PHE A 32 0.291 -1.028 -7.541 1.00 0.00 C ATOM 0 H PHE A 32 4.037 2.848 -6.221 1.00 0.00 H new ATOM 0 HA PHE A 32 1.958 3.333 -8.252 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.084 2.802 -5.270 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.624 3.491 -5.953 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.073 0.901 -7.192 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -1.012 1.835 -6.242 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.377 -1.352 -7.962 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.706 -0.417 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 32 -0.011 -2.008 -7.879 1.00 0.00 H new ATOM 521 N TRP A 33 2.466 5.596 -5.875 1.00 0.00 N ATOM 522 CA TRP A 33 2.406 7.065 -5.617 1.00 0.00 C ATOM 523 C TRP A 33 3.806 7.665 -5.785 1.00 0.00 C ATOM 524 O TRP A 33 4.279 7.709 -6.908 1.00 0.00 O ATOM 525 CB TRP A 33 1.908 7.305 -4.187 1.00 0.00 C ATOM 526 CG TRP A 33 2.481 6.268 -3.277 1.00 0.00 C ATOM 527 CD1 TRP A 33 3.622 6.403 -2.564 1.00 0.00 C ATOM 528 CD2 TRP A 33 1.962 4.945 -2.973 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.837 5.241 -1.842 1.00 0.00 N ATOM 530 CE2 TRP A 33 2.841 4.313 -2.062 1.00 0.00 C ATOM 531 CE3 TRP A 33 0.826 4.238 -3.396 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.601 3.025 -1.591 1.00 0.00 C ATOM 533 CZ3 TRP A 33 0.579 2.939 -2.924 1.00 0.00 C ATOM 534 CH2 TRP A 33 1.466 2.333 -2.024 1.00 0.00 C ATOM 535 OXT TRP A 33 4.379 8.069 -4.786 1.00 0.00 O ATOM 0 H TRP A 33 2.676 5.024 -5.057 1.00 0.00 H new ATOM 0 HA TRP A 33 1.723 7.538 -6.323 1.00 0.00 H new ATOM 0 HB2 TRP A 33 2.201 8.300 -3.851 1.00 0.00 H new ATOM 0 HB3 TRP A 33 0.819 7.267 -4.159 1.00 0.00 H new ATOM 0 HD1 TRP A 33 4.261 7.274 -2.559 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.634 5.090 -1.224 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.137 4.696 -4.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 3.287 2.564 -0.896 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.299 2.404 -3.256 1.00 0.00 H new ATOM 0 HH2 TRP A 33 1.273 1.333 -1.665 1.00 0.00 H new TER 546 TRP A 33