USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 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= -0.188 K(o=-0.19,f=-0.76) USER MOD Single : A 1 ASN N :NH3+ 148:sc= 0.0209 (180deg=-0.451) 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=-0.00751 X(o=-0.0075,f=-0.24) USER MOD Single : A 15 GLN : amide:sc= -0.96 X(o=-0.96,f=-1.3!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 31:sc= -0.203 USER MOD Single : A 23 CYS SG : rot 75:sc= -1.58! USER MOD Single : A 24 GLN : amide:sc= -0.862 K(o=-0.86,f=-5.1!) USER MOD Single : A 25 HIS : no HD1:sc= -0.0895 X(o=-0.089,f=-0.0003) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 141:sc= 0.729 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.328 4.379 4.502 1.00 0.00 N ATOM 2 CA ASN A 1 -25.598 3.108 3.773 1.00 0.00 C ATOM 3 C ASN A 1 -24.984 1.937 4.543 1.00 0.00 C ATOM 4 O ASN A 1 -24.528 2.086 5.659 1.00 0.00 O ATOM 5 CB ASN A 1 -24.979 3.182 2.375 1.00 0.00 C ATOM 6 CG ASN A 1 -23.526 3.649 2.482 1.00 0.00 C ATOM 7 OD1 ASN A 1 -22.658 2.889 2.862 1.00 0.00 O ATOM 8 ND2 ASN A 1 -23.224 4.878 2.161 1.00 0.00 N ATOM 0 H1 ASN A 1 -25.229 5.157 3.819 1.00 0.00 H new ATOM 0 H2 ASN A 1 -26.117 4.583 5.148 1.00 0.00 H new ATOM 0 H3 ASN A 1 -24.449 4.285 5.049 1.00 0.00 H new ATOM 0 HA ASN A 1 -26.674 2.960 3.687 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -25.023 2.205 1.894 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -25.548 3.870 1.750 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -22.259 5.200 2.229 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -23.953 5.516 1.842 1.00 0.00 H new ATOM 17 N GLU A 2 -24.965 0.773 3.953 1.00 0.00 N ATOM 18 CA GLU A 2 -24.377 -0.405 4.652 1.00 0.00 C ATOM 19 C GLU A 2 -22.849 -0.303 4.609 1.00 0.00 C ATOM 20 O GLU A 2 -22.268 0.624 5.136 1.00 0.00 O ATOM 21 CB GLU A 2 -24.833 -1.698 3.963 1.00 0.00 C ATOM 22 CG GLU A 2 -24.678 -1.571 2.438 1.00 0.00 C ATOM 23 CD GLU A 2 -25.908 -0.879 1.841 1.00 0.00 C ATOM 24 OE1 GLU A 2 -27.011 -1.254 2.206 1.00 0.00 O ATOM 25 OE2 GLU A 2 -25.726 0.015 1.031 1.00 0.00 O ATOM 0 H GLU A 2 -25.330 0.587 3.019 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.712 -0.421 5.689 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.244 -2.540 4.327 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -25.873 -1.905 4.214 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.780 -1.001 2.202 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.555 -2.559 1.993 1.00 0.00 H new ATOM 32 N LEU A 3 -22.192 -1.246 3.991 1.00 0.00 N ATOM 33 CA LEU A 3 -20.707 -1.194 3.922 1.00 0.00 C ATOM 34 C LEU A 3 -20.258 0.026 3.134 1.00 0.00 C ATOM 35 O LEU A 3 -20.935 0.481 2.233 1.00 0.00 O ATOM 36 CB LEU A 3 -20.172 -2.425 3.195 1.00 0.00 C ATOM 37 CG LEU A 3 -20.739 -3.715 3.800 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.901 -4.890 3.309 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.677 -3.670 5.333 1.00 0.00 C ATOM 0 H LEU A 3 -22.621 -2.049 3.531 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.328 -1.152 4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.434 -2.370 2.139 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.084 -2.441 3.253 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.780 -3.823 3.494 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -20.291 -5.816 3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.946 -4.939 2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.866 -4.756 3.624 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -21.084 -4.595 5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.641 -3.558 5.652 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.262 -2.825 5.696 1.00 0.00 H new ATOM 51 N ASP A 4 -19.091 0.525 3.422 1.00 0.00 N ATOM 52 CA ASP A 4 -18.583 1.666 2.641 1.00 0.00 C ATOM 53 C ASP A 4 -18.351 1.154 1.232 1.00 0.00 C ATOM 54 O ASP A 4 -18.592 -0.003 0.946 1.00 0.00 O ATOM 55 CB ASP A 4 -17.275 2.167 3.242 1.00 0.00 C ATOM 56 CG ASP A 4 -17.566 3.037 4.468 1.00 0.00 C ATOM 57 OD1 ASP A 4 -18.710 3.063 4.894 1.00 0.00 O ATOM 58 OD2 ASP A 4 -16.641 3.659 4.962 1.00 0.00 O ATOM 0 H ASP A 4 -18.475 0.189 4.162 1.00 0.00 H new ATOM 0 HA ASP A 4 -19.289 2.496 2.646 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.647 1.322 3.525 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.720 2.742 2.500 1.00 0.00 H new ATOM 63 N VAL A 5 -17.916 1.992 0.341 1.00 0.00 N ATOM 64 CA VAL A 5 -17.705 1.548 -1.066 1.00 0.00 C ATOM 65 C VAL A 5 -16.215 1.289 -1.342 1.00 0.00 C ATOM 66 O VAL A 5 -15.856 0.208 -1.764 1.00 0.00 O ATOM 67 CB VAL A 5 -18.318 2.622 -1.980 1.00 0.00 C ATOM 68 CG1 VAL A 5 -17.621 2.653 -3.349 1.00 0.00 C ATOM 69 CG2 VAL A 5 -19.811 2.313 -2.143 1.00 0.00 C ATOM 0 H VAL A 5 -17.695 2.971 0.524 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.198 0.596 -1.262 1.00 0.00 H new ATOM 0 HB VAL A 5 -18.182 3.605 -1.530 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.077 3.422 -3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.563 2.876 -3.213 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -17.728 1.683 -3.834 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -20.269 3.062 -2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -19.932 1.326 -2.590 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -20.295 2.330 -1.166 1.00 0.00 H new ATOM 79 N PRO A 6 -15.349 2.234 -1.106 1.00 0.00 N ATOM 80 CA PRO A 6 -13.897 2.042 -1.339 1.00 0.00 C ATOM 81 C PRO A 6 -13.228 1.413 -0.129 1.00 0.00 C ATOM 82 O PRO A 6 -12.055 1.561 0.103 1.00 0.00 O ATOM 83 CB PRO A 6 -13.430 3.468 -1.545 1.00 0.00 C ATOM 84 CG PRO A 6 -14.225 4.225 -0.546 1.00 0.00 C ATOM 85 CD PRO A 6 -15.617 3.592 -0.599 1.00 0.00 C ATOM 0 HA PRO A 6 -13.663 1.375 -2.169 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.359 3.571 -1.371 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -13.623 3.814 -2.561 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -13.790 4.144 0.450 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -14.263 5.286 -0.792 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -16.087 3.570 0.384 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -16.286 4.144 -1.259 1.00 0.00 H new ATOM 93 N GLU A 7 -13.981 0.716 0.647 1.00 0.00 N ATOM 94 CA GLU A 7 -13.413 0.078 1.859 1.00 0.00 C ATOM 95 C GLU A 7 -12.139 -0.687 1.495 1.00 0.00 C ATOM 96 O GLU A 7 -11.180 -0.685 2.238 1.00 0.00 O ATOM 97 CB GLU A 7 -14.472 -0.866 2.468 1.00 0.00 C ATOM 98 CG GLU A 7 -14.413 -0.803 3.994 1.00 0.00 C ATOM 99 CD GLU A 7 -15.226 -1.953 4.591 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.807 -2.703 3.824 1.00 0.00 O ATOM 101 OE2 GLU A 7 -15.253 -2.063 5.806 1.00 0.00 O ATOM 0 H GLU A 7 -14.977 0.555 0.499 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.150 0.837 2.595 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.466 -0.582 2.122 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -14.297 -1.888 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.378 -0.864 4.330 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -14.806 0.152 4.343 1.00 0.00 H new ATOM 108 N GLN A 8 -12.107 -1.324 0.357 1.00 0.00 N ATOM 109 CA GLN A 8 -10.872 -2.061 -0.037 1.00 0.00 C ATOM 110 C GLN A 8 -9.682 -1.118 0.147 1.00 0.00 C ATOM 111 O GLN A 8 -8.660 -1.481 0.679 1.00 0.00 O ATOM 112 CB GLN A 8 -10.981 -2.500 -1.501 1.00 0.00 C ATOM 113 CG GLN A 8 -12.416 -2.956 -1.791 1.00 0.00 C ATOM 114 CD GLN A 8 -12.442 -3.788 -3.073 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.706 -3.272 -4.141 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.176 -5.062 -3.009 1.00 0.00 N ATOM 0 H GLN A 8 -12.875 -1.367 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.741 -2.951 0.579 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.709 -1.676 -2.160 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.282 -3.312 -1.702 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.797 -3.544 -0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.069 -2.090 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -11.955 -5.492 -2.111 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.189 -5.629 -3.857 1.00 0.00 H new ATOM 125 N VAL A 9 -9.837 0.104 -0.269 1.00 0.00 N ATOM 126 CA VAL A 9 -8.757 1.110 -0.104 1.00 0.00 C ATOM 127 C VAL A 9 -8.250 1.066 1.330 1.00 0.00 C ATOM 128 O VAL A 9 -7.165 0.608 1.618 1.00 0.00 O ATOM 129 CB VAL A 9 -9.347 2.499 -0.345 1.00 0.00 C ATOM 130 CG1 VAL A 9 -8.273 3.567 -0.132 1.00 0.00 C ATOM 131 CG2 VAL A 9 -9.915 2.570 -1.762 1.00 0.00 C ATOM 0 H VAL A 9 -10.680 0.454 -0.724 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.948 0.900 -0.803 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.154 2.684 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.702 4.554 -0.306 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.899 3.509 0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.451 3.401 -0.829 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.336 3.560 -1.936 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.119 2.383 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.695 1.818 -1.879 1.00 0.00 H new ATOM 141 N ASP A 10 -9.055 1.534 2.235 1.00 0.00 N ATOM 142 CA ASP A 10 -8.668 1.540 3.666 1.00 0.00 C ATOM 143 C ASP A 10 -8.047 0.197 4.032 1.00 0.00 C ATOM 144 O ASP A 10 -7.122 0.130 4.807 1.00 0.00 O ATOM 145 CB ASP A 10 -9.925 1.791 4.490 1.00 0.00 C ATOM 146 CG ASP A 10 -9.613 1.619 5.979 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.476 1.846 6.356 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.518 1.262 6.715 1.00 0.00 O ATOM 0 H ASP A 10 -9.979 1.919 2.040 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.933 2.320 3.866 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.299 2.797 4.302 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.711 1.097 4.191 1.00 0.00 H new ATOM 153 N LYS A 11 -8.525 -0.864 3.451 1.00 0.00 N ATOM 154 CA LYS A 11 -7.932 -2.196 3.743 1.00 0.00 C ATOM 155 C LYS A 11 -6.619 -2.303 2.978 1.00 0.00 C ATOM 156 O LYS A 11 -5.630 -2.796 3.475 1.00 0.00 O ATOM 157 CB LYS A 11 -8.868 -3.311 3.276 1.00 0.00 C ATOM 158 CG LYS A 11 -10.192 -3.248 4.033 1.00 0.00 C ATOM 159 CD LYS A 11 -11.110 -4.370 3.540 1.00 0.00 C ATOM 160 CE LYS A 11 -12.541 -4.106 4.010 1.00 0.00 C ATOM 161 NZ LYS A 11 -13.362 -5.332 3.814 1.00 0.00 N ATOM 0 H LYS A 11 -9.300 -0.867 2.787 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.773 -2.299 4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.049 -3.217 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.397 -4.281 3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.017 -3.350 5.104 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.667 -2.279 3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.079 -4.428 2.452 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.763 -5.331 3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.543 -3.819 5.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.971 -3.274 3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.335 -5.153 4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.370 -5.587 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.955 -6.114 4.366 1.00 0.00 H new ATOM 175 N LEU A 12 -6.601 -1.825 1.769 1.00 0.00 N ATOM 176 CA LEU A 12 -5.360 -1.873 0.975 1.00 0.00 C ATOM 177 C LEU A 12 -4.297 -1.123 1.754 1.00 0.00 C ATOM 178 O LEU A 12 -3.268 -1.667 2.090 1.00 0.00 O ATOM 179 CB LEU A 12 -5.602 -1.205 -0.361 1.00 0.00 C ATOM 180 CG LEU A 12 -6.507 -2.035 -1.325 1.00 0.00 C ATOM 181 CD1 LEU A 12 -5.760 -2.246 -2.629 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.898 -3.428 -0.796 1.00 0.00 C ATOM 0 H LEU A 12 -7.401 -1.401 1.299 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.041 -2.900 0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.063 -0.232 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.642 -1.023 -0.845 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.426 -1.460 -1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.380 -2.825 -3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.530 -1.279 -3.077 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.833 -2.786 -2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.526 -3.933 -1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.998 -4.017 -0.622 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.447 -3.321 0.139 1.00 0.00 H new ATOM 194 N ILE A 13 -4.561 0.116 2.077 1.00 0.00 N ATOM 195 CA ILE A 13 -3.608 0.922 2.879 1.00 0.00 C ATOM 196 C ILE A 13 -2.932 0.022 3.929 1.00 0.00 C ATOM 197 O ILE A 13 -1.724 -0.009 4.055 1.00 0.00 O ATOM 198 CB ILE A 13 -4.431 2.026 3.560 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.481 3.266 2.662 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.824 2.400 4.915 1.00 0.00 C ATOM 201 CD1 ILE A 13 -5.184 2.951 1.342 1.00 0.00 C ATOM 0 H ILE A 13 -5.414 0.608 1.811 1.00 0.00 H new ATOM 0 HA ILE A 13 -2.824 1.356 2.259 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.441 1.650 3.722 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.006 4.072 3.176 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.469 3.619 2.465 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.424 3.183 5.378 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.810 1.523 5.562 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.805 2.760 4.770 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.208 3.846 0.720 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.643 2.161 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.203 2.621 1.542 1.00 0.00 H new ATOM 213 N GLN A 14 -3.714 -0.712 4.670 1.00 0.00 N ATOM 214 CA GLN A 14 -3.135 -1.610 5.693 1.00 0.00 C ATOM 215 C GLN A 14 -2.154 -2.565 5.018 1.00 0.00 C ATOM 216 O GLN A 14 -1.045 -2.755 5.477 1.00 0.00 O ATOM 217 CB GLN A 14 -4.252 -2.407 6.360 1.00 0.00 C ATOM 218 CG GLN A 14 -5.221 -1.455 7.056 1.00 0.00 C ATOM 219 CD GLN A 14 -6.122 -2.241 8.009 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.645 -2.993 8.836 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.415 -2.098 7.925 1.00 0.00 N ATOM 0 H GLN A 14 -4.732 -0.725 4.607 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.613 -1.023 6.449 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.783 -3.000 5.615 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.831 -3.105 7.083 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.667 -0.696 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.827 -0.932 6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.814 -1.467 7.231 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.027 -2.618 8.554 1.00 0.00 H new ATOM 230 N GLN A 15 -2.545 -3.168 3.924 1.00 0.00 N ATOM 231 CA GLN A 15 -1.617 -4.098 3.232 1.00 0.00 C ATOM 232 C GLN A 15 -0.579 -3.275 2.460 1.00 0.00 C ATOM 233 O GLN A 15 0.484 -3.753 2.131 1.00 0.00 O ATOM 234 CB GLN A 15 -2.419 -5.041 2.294 1.00 0.00 C ATOM 235 CG GLN A 15 -2.434 -4.531 0.843 1.00 0.00 C ATOM 236 CD GLN A 15 -3.415 -5.366 0.019 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.815 -6.436 0.431 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.820 -4.918 -1.137 1.00 0.00 N ATOM 0 H GLN A 15 -3.460 -3.055 3.487 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.094 -4.724 3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.982 -6.039 2.323 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.443 -5.130 2.658 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.724 -3.481 0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.434 -4.596 0.413 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.483 -4.019 -1.482 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.473 -5.467 -1.696 1.00 0.00 H new ATOM 247 N ALA A 16 -0.884 -2.035 2.178 1.00 0.00 N ATOM 248 CA ALA A 16 0.080 -1.177 1.432 1.00 0.00 C ATOM 249 C ALA A 16 1.238 -0.786 2.354 1.00 0.00 C ATOM 250 O ALA A 16 2.383 -0.752 1.949 1.00 0.00 O ATOM 251 CB ALA A 16 -0.639 0.088 0.950 1.00 0.00 C ATOM 0 H ALA A 16 -1.761 -1.580 2.433 1.00 0.00 H new ATOM 0 HA ALA A 16 0.471 -1.726 0.575 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.062 0.719 0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.464 -0.190 0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.027 0.636 1.809 1.00 0.00 H new ATOM 257 N THR A 17 0.950 -0.490 3.595 1.00 0.00 N ATOM 258 CA THR A 17 2.021 -0.103 4.541 1.00 0.00 C ATOM 259 C THR A 17 3.165 -1.123 4.445 1.00 0.00 C ATOM 260 O THR A 17 4.322 -0.784 4.589 1.00 0.00 O ATOM 261 CB THR A 17 1.408 -0.062 5.953 1.00 0.00 C ATOM 262 OG1 THR A 17 0.909 1.243 6.207 1.00 0.00 O ATOM 263 CG2 THR A 17 2.444 -0.419 7.013 1.00 0.00 C ATOM 0 H THR A 17 0.010 -0.502 3.990 1.00 0.00 H new ATOM 0 HA THR A 17 2.432 0.879 4.306 1.00 0.00 H new ATOM 0 HB THR A 17 0.601 -0.793 6.001 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.516 1.274 7.104 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.983 -0.382 8.000 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.823 -1.424 6.827 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.268 0.293 6.971 1.00 0.00 H new ATOM 271 N SER A 18 2.851 -2.363 4.193 1.00 0.00 N ATOM 272 CA SER A 18 3.924 -3.382 4.081 1.00 0.00 C ATOM 273 C SER A 18 4.624 -3.214 2.728 1.00 0.00 C ATOM 274 O SER A 18 5.836 -3.222 2.641 1.00 0.00 O ATOM 275 CB SER A 18 3.313 -4.778 4.197 1.00 0.00 C ATOM 276 OG SER A 18 2.042 -4.794 3.561 1.00 0.00 O ATOM 0 H SER A 18 1.901 -2.711 4.061 1.00 0.00 H new ATOM 0 HA SER A 18 4.653 -3.254 4.881 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.971 -5.514 3.736 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.210 -5.055 5.246 1.00 0.00 H new ATOM 0 HG SER A 18 2.043 -4.163 2.811 1.00 0.00 H new ATOM 282 N ILE A 19 3.870 -3.039 1.676 1.00 0.00 N ATOM 283 CA ILE A 19 4.479 -2.846 0.345 1.00 0.00 C ATOM 284 C ILE A 19 5.416 -1.635 0.431 1.00 0.00 C ATOM 285 O ILE A 19 6.448 -1.584 -0.208 1.00 0.00 O ATOM 286 CB ILE A 19 3.336 -2.588 -0.662 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.765 -3.921 -1.187 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.828 -1.746 -1.837 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.785 -4.514 -0.176 1.00 0.00 C ATOM 0 H ILE A 19 2.850 -3.023 1.690 1.00 0.00 H new ATOM 0 HA ILE A 19 5.050 -3.717 0.023 1.00 0.00 H new ATOM 0 HB ILE A 19 2.549 -2.042 -0.141 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.261 -3.758 -2.140 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.577 -4.624 -1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.006 -1.577 -2.533 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.195 -0.788 -1.469 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.635 -2.271 -2.349 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.390 -5.454 -0.560 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.300 -4.695 0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.964 -3.816 -0.012 1.00 0.00 H new ATOM 301 N GLU A 20 5.054 -0.663 1.222 1.00 0.00 N ATOM 302 CA GLU A 20 5.906 0.546 1.362 1.00 0.00 C ATOM 303 C GLU A 20 7.326 0.117 1.725 1.00 0.00 C ATOM 304 O GLU A 20 8.290 0.606 1.181 1.00 0.00 O ATOM 305 CB GLU A 20 5.334 1.436 2.474 1.00 0.00 C ATOM 306 CG GLU A 20 5.816 2.879 2.294 1.00 0.00 C ATOM 307 CD GLU A 20 5.197 3.760 3.382 1.00 0.00 C ATOM 308 OE1 GLU A 20 5.102 3.297 4.507 1.00 0.00 O ATOM 309 OE2 GLU A 20 4.829 4.881 3.071 1.00 0.00 O ATOM 0 H GLU A 20 4.200 -0.656 1.779 1.00 0.00 H new ATOM 0 HA GLU A 20 5.924 1.102 0.425 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.245 1.403 2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.645 1.059 3.448 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.904 2.921 2.352 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.535 3.248 1.308 1.00 0.00 H new ATOM 316 N ARG A 21 7.455 -0.787 2.649 1.00 0.00 N ATOM 317 CA ARG A 21 8.813 -1.240 3.057 1.00 0.00 C ATOM 318 C ARG A 21 9.500 -1.925 1.869 1.00 0.00 C ATOM 319 O ARG A 21 10.639 -1.649 1.551 1.00 0.00 O ATOM 320 CB ARG A 21 8.725 -2.230 4.242 1.00 0.00 C ATOM 321 CG ARG A 21 7.505 -1.948 5.129 1.00 0.00 C ATOM 322 CD ARG A 21 7.530 -0.511 5.649 1.00 0.00 C ATOM 323 NE ARG A 21 8.748 -0.301 6.482 1.00 0.00 N ATOM 324 CZ ARG A 21 8.767 -0.706 7.722 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.720 -1.295 8.230 1.00 0.00 N ATOM 326 NH2 ARG A 21 9.832 -0.521 8.453 1.00 0.00 N ATOM 0 H ARG A 21 6.681 -1.233 3.141 1.00 0.00 H new ATOM 0 HA ARG A 21 9.392 -0.371 3.371 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.670 -3.250 3.861 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.633 -2.162 4.841 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.590 -2.118 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.492 -2.643 5.969 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.524 0.189 4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.635 -0.311 6.239 1.00 0.00 H new ATOM 0 HE ARG A 21 9.566 0.159 6.083 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.888 -1.438 7.658 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.733 -1.612 9.199 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.650 -0.060 8.055 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.846 -0.838 9.422 1.00 0.00 H new ATOM 340 N LEU A 22 8.815 -2.829 1.223 1.00 0.00 N ATOM 341 CA LEU A 22 9.420 -3.553 0.070 1.00 0.00 C ATOM 342 C LEU A 22 9.774 -2.579 -1.053 1.00 0.00 C ATOM 343 O LEU A 22 10.931 -2.343 -1.339 1.00 0.00 O ATOM 344 CB LEU A 22 8.422 -4.584 -0.452 1.00 0.00 C ATOM 345 CG LEU A 22 7.836 -5.384 0.706 1.00 0.00 C ATOM 346 CD1 LEU A 22 7.118 -6.609 0.151 1.00 0.00 C ATOM 347 CD2 LEU A 22 8.943 -5.842 1.666 1.00 0.00 C ATOM 0 H LEU A 22 7.857 -3.098 1.446 1.00 0.00 H new ATOM 0 HA LEU A 22 10.333 -4.047 0.404 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.623 -4.083 -0.998 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.916 -5.256 -1.154 1.00 0.00 H new ATOM 0 HG LEU A 22 7.139 -4.750 1.254 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.696 -7.187 0.973 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.318 -6.290 -0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.826 -7.227 -0.401 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.502 -6.411 2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.654 -6.470 1.129 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.460 -4.970 2.067 1.00 0.00 H new ATOM 359 N CYS A 23 8.789 -2.027 -1.706 1.00 0.00 N ATOM 360 CA CYS A 23 9.068 -1.085 -2.827 1.00 0.00 C ATOM 361 C CYS A 23 10.161 -0.088 -2.414 1.00 0.00 C ATOM 362 O CYS A 23 11.121 0.120 -3.129 1.00 0.00 O ATOM 363 CB CYS A 23 7.765 -0.364 -3.213 1.00 0.00 C ATOM 364 SG CYS A 23 7.567 1.174 -2.270 1.00 0.00 S ATOM 0 H CYS A 23 7.801 -2.188 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 23 9.432 -1.633 -3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.771 -0.142 -4.280 1.00 0.00 H new ATOM 0 HB3 CYS A 23 6.914 -1.020 -3.028 1.00 0.00 H new ATOM 0 HG CYS A 23 8.375 2.078 -2.740 1.00 0.00 H new ATOM 370 N GLN A 24 10.039 0.514 -1.261 1.00 0.00 N ATOM 371 CA GLN A 24 11.083 1.469 -0.811 1.00 0.00 C ATOM 372 C GLN A 24 12.449 0.798 -0.939 1.00 0.00 C ATOM 373 O GLN A 24 13.470 1.445 -1.055 1.00 0.00 O ATOM 374 CB GLN A 24 10.828 1.828 0.654 1.00 0.00 C ATOM 375 CG GLN A 24 9.653 2.811 0.757 1.00 0.00 C ATOM 376 CD GLN A 24 10.132 4.237 0.474 1.00 0.00 C ATOM 377 OE1 GLN A 24 11.010 4.448 -0.338 1.00 0.00 O ATOM 378 NE2 GLN A 24 9.581 5.232 1.116 1.00 0.00 N ATOM 0 H GLN A 24 9.261 0.383 -0.615 1.00 0.00 H new ATOM 0 HA GLN A 24 11.057 2.373 -1.420 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.609 0.926 1.225 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.723 2.272 1.089 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.874 2.534 0.047 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.211 2.758 1.752 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.844 5.053 1.798 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.888 6.188 0.936 1.00 0.00 H new ATOM 387 N HIS A 25 12.463 -0.507 -0.910 1.00 0.00 N ATOM 388 CA HIS A 25 13.742 -1.262 -1.022 1.00 0.00 C ATOM 389 C HIS A 25 13.962 -1.667 -2.482 1.00 0.00 C ATOM 390 O HIS A 25 14.944 -1.312 -3.103 1.00 0.00 O ATOM 391 CB HIS A 25 13.626 -2.525 -0.147 1.00 0.00 C ATOM 392 CG HIS A 25 14.976 -2.925 0.387 1.00 0.00 C ATOM 393 ND1 HIS A 25 15.493 -4.201 0.216 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.923 -2.228 1.098 1.00 0.00 C ATOM 395 CE1 HIS A 25 16.700 -4.233 0.811 1.00 0.00 C ATOM 396 NE2 HIS A 25 17.005 -3.057 1.362 1.00 0.00 N ATOM 0 H HIS A 25 11.631 -1.089 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 25 14.581 -0.649 -0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.942 -2.339 0.681 1.00 0.00 H new ATOM 0 HB3 HIS A 25 13.204 -3.342 -0.732 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.839 -1.196 1.404 1.00 0.00 H new ATOM 0 HE1 HIS A 25 17.341 -5.102 0.839 1.00 0.00 H new ATOM 0 HE2 HIS A 25 17.856 -2.817 1.871 1.00 0.00 H new ATOM 405 N TYR A 26 13.053 -2.431 -3.014 1.00 0.00 N ATOM 406 CA TYR A 26 13.181 -2.908 -4.420 1.00 0.00 C ATOM 407 C TYR A 26 13.409 -1.735 -5.384 1.00 0.00 C ATOM 408 O TYR A 26 14.480 -1.591 -5.939 1.00 0.00 O ATOM 409 CB TYR A 26 11.908 -3.664 -4.814 1.00 0.00 C ATOM 410 CG TYR A 26 11.929 -5.047 -4.198 1.00 0.00 C ATOM 411 CD1 TYR A 26 12.691 -6.061 -4.789 1.00 0.00 C ATOM 412 CD2 TYR A 26 11.190 -5.311 -3.038 1.00 0.00 C ATOM 413 CE1 TYR A 26 12.716 -7.340 -4.220 1.00 0.00 C ATOM 414 CE2 TYR A 26 11.214 -6.590 -2.469 1.00 0.00 C ATOM 415 CZ TYR A 26 11.977 -7.604 -3.061 1.00 0.00 C ATOM 416 OH TYR A 26 12.001 -8.865 -2.501 1.00 0.00 O ATOM 0 H TYR A 26 12.214 -2.751 -2.529 1.00 0.00 H new ATOM 0 HA TYR A 26 14.044 -3.571 -4.486 1.00 0.00 H new ATOM 0 HB2 TYR A 26 11.028 -3.117 -4.475 1.00 0.00 H new ATOM 0 HB3 TYR A 26 11.838 -3.739 -5.899 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.260 -5.857 -5.684 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.602 -4.528 -2.582 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.305 -8.122 -4.675 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.645 -6.794 -1.574 1.00 0.00 H new ATOM 0 HH TYR A 26 11.435 -8.878 -1.701 1.00 0.00 H new ATOM 426 N ILE A 27 12.423 -0.902 -5.615 1.00 0.00 N ATOM 427 CA ILE A 27 12.634 0.224 -6.568 1.00 0.00 C ATOM 428 C ILE A 27 13.435 1.334 -5.884 1.00 0.00 C ATOM 429 O ILE A 27 14.225 2.012 -6.511 1.00 0.00 O ATOM 430 CB ILE A 27 11.289 0.765 -7.075 1.00 0.00 C ATOM 431 CG1 ILE A 27 11.561 1.847 -8.122 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.472 1.336 -5.923 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.247 2.312 -8.750 1.00 0.00 C ATOM 0 H ILE A 27 11.497 -0.954 -5.191 1.00 0.00 H new ATOM 0 HA ILE A 27 13.195 -0.142 -7.428 1.00 0.00 H new ATOM 0 HB ILE A 27 10.714 -0.046 -7.522 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.071 2.692 -7.659 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.225 1.458 -8.894 1.00 0.00 H new ATOM 0 HG21 ILE A 27 9.523 1.714 -6.303 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.283 0.554 -5.188 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.025 2.149 -5.453 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.452 3.082 -9.494 1.00 0.00 H new ATOM 0 HD12 ILE A 27 9.754 1.467 -9.229 1.00 0.00 H new ATOM 0 HD13 ILE A 27 9.598 2.719 -7.975 1.00 0.00 H new ATOM 445 N GLY A 28 13.237 1.522 -4.600 1.00 0.00 N ATOM 446 CA GLY A 28 13.983 2.586 -3.853 1.00 0.00 C ATOM 447 C GLY A 28 12.994 3.611 -3.294 1.00 0.00 C ATOM 448 O GLY A 28 13.141 4.090 -2.186 1.00 0.00 O ATOM 0 H GLY A 28 12.585 0.979 -4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.557 2.140 -3.041 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.696 3.077 -4.515 1.00 0.00 H new ATOM 452 N TRP A 29 11.991 3.955 -4.060 1.00 0.00 N ATOM 453 CA TRP A 29 10.974 4.957 -3.606 1.00 0.00 C ATOM 454 C TRP A 29 9.579 4.342 -3.735 1.00 0.00 C ATOM 455 O TRP A 29 9.435 3.143 -3.839 1.00 0.00 O ATOM 456 CB TRP A 29 11.082 6.202 -4.494 1.00 0.00 C ATOM 457 CG TRP A 29 10.786 5.833 -5.912 1.00 0.00 C ATOM 458 CD1 TRP A 29 11.546 5.010 -6.665 1.00 0.00 C ATOM 459 CD2 TRP A 29 9.682 6.263 -6.763 1.00 0.00 C ATOM 460 NE1 TRP A 29 10.963 4.880 -7.911 1.00 0.00 N ATOM 461 CE2 TRP A 29 9.819 5.636 -8.023 1.00 0.00 C ATOM 462 CE3 TRP A 29 8.584 7.118 -6.565 1.00 0.00 C ATOM 463 CZ2 TRP A 29 8.902 5.845 -9.050 1.00 0.00 C ATOM 464 CZ3 TRP A 29 7.657 7.333 -7.600 1.00 0.00 C ATOM 465 CH2 TRP A 29 7.817 6.697 -8.840 1.00 0.00 C ATOM 0 H TRP A 29 11.829 3.580 -4.995 1.00 0.00 H new ATOM 0 HA TRP A 29 11.149 5.235 -2.567 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.384 6.966 -4.153 1.00 0.00 H new ATOM 0 HB3 TRP A 29 12.082 6.629 -4.420 1.00 0.00 H new ATOM 0 HD1 TRP A 29 12.460 4.531 -6.346 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.336 4.294 -8.658 1.00 0.00 H new ATOM 0 HE3 TRP A 29 8.452 7.612 -5.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 9.030 5.351 -10.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 6.817 7.992 -7.439 1.00 0.00 H new ATOM 0 HH2 TRP A 29 7.101 6.866 -9.631 1.00 0.00 H new ATOM 476 N CYS A 30 8.549 5.152 -3.724 1.00 0.00 N ATOM 477 CA CYS A 30 7.159 4.615 -3.846 1.00 0.00 C ATOM 478 C CYS A 30 6.756 4.605 -5.338 1.00 0.00 C ATOM 479 O CYS A 30 6.570 5.651 -5.922 1.00 0.00 O ATOM 480 CB CYS A 30 6.211 5.532 -3.065 1.00 0.00 C ATOM 481 SG CYS A 30 6.746 7.251 -3.250 1.00 0.00 S ATOM 0 H CYS A 30 8.612 6.166 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 30 7.105 3.602 -3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.191 5.416 -3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.204 5.253 -2.011 1.00 0.00 H new ATOM 0 HG CYS A 30 5.704 8.019 -3.370 1.00 0.00 H new ATOM 487 N PRO A 31 6.625 3.454 -5.967 1.00 0.00 N ATOM 488 CA PRO A 31 6.263 3.391 -7.410 1.00 0.00 C ATOM 489 C PRO A 31 4.782 3.718 -7.638 1.00 0.00 C ATOM 490 O PRO A 31 4.418 4.375 -8.593 1.00 0.00 O ATOM 491 CB PRO A 31 6.588 1.949 -7.828 1.00 0.00 C ATOM 492 CG PRO A 31 6.608 1.138 -6.562 1.00 0.00 C ATOM 493 CD PRO A 31 6.787 2.114 -5.385 1.00 0.00 C ATOM 0 HA PRO A 31 6.812 4.125 -7.999 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.840 1.567 -8.523 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.550 1.899 -8.337 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.681 0.574 -6.454 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.421 0.413 -6.585 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.047 1.931 -4.606 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.769 2.000 -4.925 1.00 0.00 H new ATOM 501 N PHE A 32 3.932 3.261 -6.764 1.00 0.00 N ATOM 502 CA PHE A 32 2.483 3.532 -6.911 1.00 0.00 C ATOM 503 C PHE A 32 2.195 4.977 -6.501 1.00 0.00 C ATOM 504 O PHE A 32 1.826 5.804 -7.311 1.00 0.00 O ATOM 505 CB PHE A 32 1.706 2.576 -6.006 1.00 0.00 C ATOM 506 CG PHE A 32 1.725 1.189 -6.603 1.00 0.00 C ATOM 507 CD1 PHE A 32 0.820 0.850 -7.616 1.00 0.00 C ATOM 508 CD2 PHE A 32 2.650 0.241 -6.145 1.00 0.00 C ATOM 509 CE1 PHE A 32 0.839 -0.435 -8.170 1.00 0.00 C ATOM 510 CE2 PHE A 32 2.668 -1.043 -6.700 1.00 0.00 C ATOM 511 CZ PHE A 32 1.763 -1.381 -7.712 1.00 0.00 C ATOM 0 H PHE A 32 4.185 2.706 -5.947 1.00 0.00 H new ATOM 0 HA PHE A 32 2.179 3.385 -7.947 1.00 0.00 H new ATOM 0 HB2 PHE A 32 2.149 2.561 -5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.678 2.920 -5.893 1.00 0.00 H new ATOM 0 HD1 PHE A 32 0.107 1.580 -7.970 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.349 0.502 -5.364 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.141 -0.697 -8.951 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.381 -1.774 -6.347 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.777 -2.372 -8.140 1.00 0.00 H new ATOM 521 N TRP A 33 2.366 5.285 -5.242 1.00 0.00 N ATOM 522 CA TRP A 33 2.111 6.671 -4.751 1.00 0.00 C ATOM 523 C TRP A 33 3.447 7.408 -4.602 1.00 0.00 C ATOM 524 O TRP A 33 3.854 7.633 -3.474 1.00 0.00 O ATOM 525 CB TRP A 33 1.403 6.594 -3.390 1.00 0.00 C ATOM 526 CG TRP A 33 1.918 5.422 -2.622 1.00 0.00 C ATOM 527 CD1 TRP A 33 2.966 5.452 -1.768 1.00 0.00 C ATOM 528 CD2 TRP A 33 1.430 4.048 -2.622 1.00 0.00 C ATOM 529 NE1 TRP A 33 3.151 4.185 -1.243 1.00 0.00 N ATOM 530 CE2 TRP A 33 2.231 3.287 -1.740 1.00 0.00 C ATOM 531 CE3 TRP A 33 0.382 3.396 -3.297 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.001 1.928 -1.531 1.00 0.00 C ATOM 533 CZ3 TRP A 33 0.148 2.026 -3.090 1.00 0.00 C ATOM 534 CH2 TRP A 33 0.956 1.295 -2.208 1.00 0.00 C ATOM 535 OXT TRP A 33 4.037 7.738 -5.617 1.00 0.00 O ATOM 0 H TRP A 33 2.675 4.628 -4.526 1.00 0.00 H new ATOM 0 HA TRP A 33 1.482 7.210 -5.459 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.573 7.513 -2.828 1.00 0.00 H new ATOM 0 HB3 TRP A 33 0.326 6.503 -3.534 1.00 0.00 H new ATOM 0 HD1 TRP A 33 3.561 6.322 -1.534 1.00 0.00 H new ATOM 0 HE1 TRP A 33 3.879 3.945 -0.570 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -0.246 3.951 -3.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 2.626 1.369 -0.851 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.658 1.534 -3.613 1.00 0.00 H new ATOM 0 HH2 TRP A 33 0.771 0.243 -2.052 1.00 0.00 H new TER 546 TRP A 33