USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 263 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 :FLIP amide:sc= -0.484 F(o=-3.8!,f=-0.48) 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=-0.18) USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= -0.25 (180deg=-1.58!) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 15 GLN : amide:sc= -8.89! C(o=-8.9!,f=-12!) USER MOD Single : A 17 THR OG1 : rot 83:sc= 0.344 USER MOD Single : A 18 SER OG : rot -59:sc= -0.0689! USER MOD Single : A 24 GLN : amide:sc= -0.17 K(o=-0.17,f=-2.3!) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.119 F(o=-0.89,f=-0.12) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 38.882 -37.282 21.097 1.00 0.00 N ATOM 2 CA ASN A 1 39.982 -38.202 20.693 1.00 0.00 C ATOM 3 C ASN A 1 39.445 -39.236 19.701 1.00 0.00 C ATOM 4 O ASN A 1 39.063 -40.323 20.078 1.00 0.00 O ATOM 5 CB ASN A 1 40.529 -38.920 21.931 1.00 0.00 C ATOM 6 CG ASN A 1 41.878 -39.558 21.598 1.00 0.00 C ATOM 7 OD1 ASN A 1 42.108 -39.971 20.381 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 42.733 -39.684 22.454 1.00 0.00 N flip ATOM 0 H1 ASN A 1 39.247 -36.579 21.771 1.00 0.00 H new ATOM 0 H2 ASN A 1 38.510 -36.795 20.257 1.00 0.00 H new ATOM 0 H3 ASN A 1 38.119 -37.829 21.546 1.00 0.00 H new ATOM 0 HA ASN A 1 40.780 -37.628 20.223 1.00 0.00 H new ATOM 0 HB2 ASN A 1 40.642 -38.214 22.753 1.00 0.00 H new ATOM 0 HB3 ASN A 1 39.825 -39.684 22.262 1.00 0.00 H new ATOM 0 HD21 ASN A 1 42.554 -39.362 23.405 1.00 0.00 H new ATOM 0 HD22 ASN A 1 43.629 -40.112 22.221 1.00 0.00 H new ATOM 17 N GLU A 2 39.420 -38.895 18.436 1.00 0.00 N ATOM 18 CA GLU A 2 38.914 -39.837 17.387 1.00 0.00 C ATOM 19 C GLU A 2 37.375 -39.793 17.348 1.00 0.00 C ATOM 20 O GLU A 2 36.791 -38.740 17.194 1.00 0.00 O ATOM 21 CB GLU A 2 39.427 -41.266 17.660 1.00 0.00 C ATOM 22 CG GLU A 2 39.500 -42.055 16.347 1.00 0.00 C ATOM 23 CD GLU A 2 39.881 -43.506 16.642 1.00 0.00 C ATOM 24 OE1 GLU A 2 40.737 -43.713 17.488 1.00 0.00 O ATOM 25 OE2 GLU A 2 39.312 -44.388 16.019 1.00 0.00 O ATOM 0 H GLU A 2 39.733 -37.992 18.080 1.00 0.00 H new ATOM 0 HA GLU A 2 39.291 -39.529 16.412 1.00 0.00 H new ATOM 0 HB2 GLU A 2 40.412 -41.225 18.125 1.00 0.00 H new ATOM 0 HB3 GLU A 2 38.764 -41.772 18.362 1.00 0.00 H new ATOM 0 HG2 GLU A 2 38.539 -42.018 15.834 1.00 0.00 H new ATOM 0 HG3 GLU A 2 40.235 -41.604 15.680 1.00 0.00 H new ATOM 32 N LEU A 3 36.711 -40.917 17.457 1.00 0.00 N ATOM 33 CA LEU A 3 35.217 -40.913 17.395 1.00 0.00 C ATOM 34 C LEU A 3 34.777 -40.205 16.111 1.00 0.00 C ATOM 35 O LEU A 3 34.080 -39.211 16.148 1.00 0.00 O ATOM 36 CB LEU A 3 34.610 -40.170 18.602 1.00 0.00 C ATOM 37 CG LEU A 3 34.970 -40.852 19.939 1.00 0.00 C ATOM 38 CD1 LEU A 3 34.630 -42.350 19.889 1.00 0.00 C ATOM 39 CD2 LEU A 3 36.465 -40.671 20.253 1.00 0.00 C ATOM 0 H LEU A 3 37.137 -41.835 17.586 1.00 0.00 H new ATOM 0 HA LEU A 3 34.868 -41.946 17.411 1.00 0.00 H new ATOM 0 HB2 LEU A 3 34.968 -39.140 18.612 1.00 0.00 H new ATOM 0 HB3 LEU A 3 33.526 -40.130 18.496 1.00 0.00 H new ATOM 0 HG LEU A 3 34.383 -40.381 20.727 1.00 0.00 H new ATOM 0 HD11 LEU A 3 34.891 -42.814 20.840 1.00 0.00 H new ATOM 0 HD12 LEU A 3 33.563 -42.475 19.705 1.00 0.00 H new ATOM 0 HD13 LEU A 3 35.195 -42.825 19.087 1.00 0.00 H new ATOM 0 HD21 LEU A 3 36.700 -41.159 21.199 1.00 0.00 H new ATOM 0 HD22 LEU A 3 37.061 -41.118 19.457 1.00 0.00 H new ATOM 0 HD23 LEU A 3 36.695 -39.608 20.326 1.00 0.00 H new ATOM 51 N ASP A 4 35.180 -40.708 14.975 1.00 0.00 N ATOM 52 CA ASP A 4 34.785 -40.061 13.689 1.00 0.00 C ATOM 53 C ASP A 4 33.400 -40.561 13.271 1.00 0.00 C ATOM 54 O ASP A 4 33.272 -41.567 12.601 1.00 0.00 O ATOM 55 CB ASP A 4 35.801 -40.421 12.603 1.00 0.00 C ATOM 56 CG ASP A 4 35.883 -41.942 12.467 1.00 0.00 C ATOM 57 OD1 ASP A 4 35.472 -42.623 13.392 1.00 0.00 O ATOM 58 OD2 ASP A 4 36.355 -42.401 11.439 1.00 0.00 O ATOM 0 H ASP A 4 35.765 -41.538 14.881 1.00 0.00 H new ATOM 0 HA ASP A 4 34.759 -38.979 13.821 1.00 0.00 H new ATOM 0 HB2 ASP A 4 35.507 -39.975 11.653 1.00 0.00 H new ATOM 0 HB3 ASP A 4 36.780 -40.014 12.856 1.00 0.00 H new ATOM 63 N VAL A 5 32.364 -39.862 13.664 1.00 0.00 N ATOM 64 CA VAL A 5 30.972 -40.275 13.304 1.00 0.00 C ATOM 65 C VAL A 5 30.241 -39.057 12.712 1.00 0.00 C ATOM 66 O VAL A 5 30.606 -37.928 12.970 1.00 0.00 O ATOM 67 CB VAL A 5 30.246 -40.765 14.579 1.00 0.00 C ATOM 68 CG1 VAL A 5 30.360 -42.290 14.700 1.00 0.00 C ATOM 69 CG2 VAL A 5 30.880 -40.119 15.817 1.00 0.00 C ATOM 0 H VAL A 5 32.424 -39.013 14.226 1.00 0.00 H new ATOM 0 HA VAL A 5 30.987 -41.083 12.572 1.00 0.00 H new ATOM 0 HB VAL A 5 29.195 -40.484 14.511 1.00 0.00 H new ATOM 0 HG11 VAL A 5 29.845 -42.623 15.601 1.00 0.00 H new ATOM 0 HG12 VAL A 5 29.905 -42.759 13.828 1.00 0.00 H new ATOM 0 HG13 VAL A 5 31.411 -42.573 14.757 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.366 -40.467 16.713 1.00 0.00 H new ATOM 0 HG22 VAL A 5 31.933 -40.395 15.873 1.00 0.00 H new ATOM 0 HG23 VAL A 5 30.793 -39.035 15.747 1.00 0.00 H new ATOM 79 N PRO A 6 29.219 -39.282 11.919 1.00 0.00 N ATOM 80 CA PRO A 6 28.440 -38.176 11.285 1.00 0.00 C ATOM 81 C PRO A 6 27.600 -37.398 12.309 1.00 0.00 C ATOM 82 O PRO A 6 26.513 -36.943 12.013 1.00 0.00 O ATOM 83 CB PRO A 6 27.540 -38.899 10.267 1.00 0.00 C ATOM 84 CG PRO A 6 27.389 -40.288 10.806 1.00 0.00 C ATOM 85 CD PRO A 6 28.695 -40.607 11.538 1.00 0.00 C ATOM 0 HA PRO A 6 29.088 -37.428 10.828 1.00 0.00 H new ATOM 0 HB2 PRO A 6 26.573 -38.404 10.173 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.992 -38.907 9.275 1.00 0.00 H new ATOM 0 HG2 PRO A 6 26.538 -40.352 11.483 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.210 -41.001 10.001 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.520 -41.234 12.412 1.00 0.00 H new ATOM 0 HD3 PRO A 6 29.393 -41.143 10.895 1.00 0.00 H new ATOM 93 N GLU A 7 28.095 -37.231 13.506 1.00 0.00 N ATOM 94 CA GLU A 7 27.315 -36.472 14.521 1.00 0.00 C ATOM 95 C GLU A 7 27.120 -35.040 14.016 1.00 0.00 C ATOM 96 O GLU A 7 26.045 -34.483 14.092 1.00 0.00 O ATOM 97 CB GLU A 7 28.055 -36.461 15.867 1.00 0.00 C ATOM 98 CG GLU A 7 29.553 -36.230 15.650 1.00 0.00 C ATOM 99 CD GLU A 7 30.242 -36.075 17.008 1.00 0.00 C ATOM 100 OE1 GLU A 7 29.788 -36.698 17.954 1.00 0.00 O ATOM 101 OE2 GLU A 7 31.212 -35.338 17.079 1.00 0.00 O ATOM 0 H GLU A 7 28.998 -37.585 13.822 1.00 0.00 H new ATOM 0 HA GLU A 7 26.346 -36.949 14.671 1.00 0.00 H new ATOM 0 HB2 GLU A 7 27.649 -35.677 16.506 1.00 0.00 H new ATOM 0 HB3 GLU A 7 27.898 -37.408 16.384 1.00 0.00 H new ATOM 0 HG2 GLU A 7 29.986 -37.067 15.103 1.00 0.00 H new ATOM 0 HG3 GLU A 7 29.711 -35.337 15.045 1.00 0.00 H new ATOM 108 N GLN A 8 28.154 -34.449 13.489 1.00 0.00 N ATOM 109 CA GLN A 8 28.027 -33.064 12.969 1.00 0.00 C ATOM 110 C GLN A 8 26.925 -33.041 11.909 1.00 0.00 C ATOM 111 O GLN A 8 25.965 -32.302 12.009 1.00 0.00 O ATOM 112 CB GLN A 8 29.358 -32.619 12.359 1.00 0.00 C ATOM 113 CG GLN A 8 30.514 -33.149 13.211 1.00 0.00 C ATOM 114 CD GLN A 8 31.804 -32.414 12.840 1.00 0.00 C ATOM 115 OE1 GLN A 8 32.064 -32.167 11.679 1.00 0.00 O ATOM 116 NE2 GLN A 8 32.629 -32.054 13.784 1.00 0.00 N ATOM 0 H GLN A 8 29.080 -34.866 13.397 1.00 0.00 H new ATOM 0 HA GLN A 8 27.771 -32.380 13.778 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.445 -32.991 11.338 1.00 0.00 H new ATOM 0 HB3 GLN A 8 29.400 -31.531 12.306 1.00 0.00 H new ATOM 0 HG2 GLN A 8 30.294 -33.007 14.269 1.00 0.00 H new ATOM 0 HG3 GLN A 8 30.635 -34.220 13.052 1.00 0.00 H new ATOM 0 HE21 GLN A 8 32.411 -32.261 14.759 1.00 0.00 H new ATOM 0 HE22 GLN A 8 33.492 -31.565 13.548 1.00 0.00 H new ATOM 125 N VAL A 9 27.053 -33.853 10.898 1.00 0.00 N ATOM 126 CA VAL A 9 26.014 -33.891 9.832 1.00 0.00 C ATOM 127 C VAL A 9 24.629 -33.994 10.477 1.00 0.00 C ATOM 128 O VAL A 9 23.629 -33.655 9.874 1.00 0.00 O ATOM 129 CB VAL A 9 26.258 -35.110 8.939 1.00 0.00 C ATOM 130 CG1 VAL A 9 25.223 -35.143 7.814 1.00 0.00 C ATOM 131 CG2 VAL A 9 27.662 -35.026 8.337 1.00 0.00 C ATOM 0 H VAL A 9 27.835 -34.494 10.763 1.00 0.00 H new ATOM 0 HA VAL A 9 26.065 -32.983 9.232 1.00 0.00 H new ATOM 0 HB VAL A 9 26.169 -36.018 9.536 1.00 0.00 H new ATOM 0 HG11 VAL A 9 25.401 -36.012 7.181 1.00 0.00 H new ATOM 0 HG12 VAL A 9 24.222 -35.204 8.242 1.00 0.00 H new ATOM 0 HG13 VAL A 9 25.307 -34.236 7.216 1.00 0.00 H new ATOM 0 HG21 VAL A 9 27.838 -35.893 7.701 1.00 0.00 H new ATOM 0 HG22 VAL A 9 27.749 -34.116 7.743 1.00 0.00 H new ATOM 0 HG23 VAL A 9 28.401 -35.008 9.138 1.00 0.00 H new ATOM 141 N ASP A 10 24.559 -34.449 11.700 1.00 0.00 N ATOM 142 CA ASP A 10 23.234 -34.556 12.376 1.00 0.00 C ATOM 143 C ASP A 10 22.670 -33.148 12.564 1.00 0.00 C ATOM 144 O ASP A 10 21.668 -32.793 11.977 1.00 0.00 O ATOM 145 CB ASP A 10 23.395 -35.244 13.740 1.00 0.00 C ATOM 146 CG ASP A 10 22.048 -35.817 14.194 1.00 0.00 C ATOM 147 OD1 ASP A 10 21.472 -36.589 13.445 1.00 0.00 O ATOM 148 OD2 ASP A 10 21.618 -35.474 15.283 1.00 0.00 O ATOM 0 H ASP A 10 25.358 -34.750 12.258 1.00 0.00 H new ATOM 0 HA ASP A 10 22.553 -35.151 11.767 1.00 0.00 H new ATOM 0 HB2 ASP A 10 24.135 -36.041 13.670 1.00 0.00 H new ATOM 0 HB3 ASP A 10 23.764 -34.530 14.477 1.00 0.00 H new ATOM 153 N LYS A 11 23.307 -32.356 13.397 1.00 0.00 N ATOM 154 CA LYS A 11 22.824 -30.959 13.655 1.00 0.00 C ATOM 155 C LYS A 11 22.270 -30.347 12.361 1.00 0.00 C ATOM 156 O LYS A 11 21.307 -29.609 12.377 1.00 0.00 O ATOM 157 CB LYS A 11 23.982 -30.086 14.176 1.00 0.00 C ATOM 158 CG LYS A 11 24.320 -30.429 15.653 1.00 0.00 C ATOM 159 CD LYS A 11 25.508 -31.413 15.721 1.00 0.00 C ATOM 160 CE LYS A 11 26.838 -30.646 15.681 1.00 0.00 C ATOM 161 NZ LYS A 11 26.871 -29.633 16.773 1.00 0.00 N ATOM 0 H LYS A 11 24.147 -32.620 13.913 1.00 0.00 H new ATOM 0 HA LYS A 11 22.034 -30.997 14.405 1.00 0.00 H new ATOM 0 HB2 LYS A 11 24.864 -30.237 13.553 1.00 0.00 H new ATOM 0 HB3 LYS A 11 23.712 -29.033 14.097 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.564 -29.517 16.198 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.449 -30.867 16.139 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.448 -32.003 16.635 1.00 0.00 H new ATOM 0 HD3 LYS A 11 25.458 -32.112 14.886 1.00 0.00 H new ATOM 0 HE2 LYS A 11 27.672 -31.340 15.791 1.00 0.00 H new ATOM 0 HE3 LYS A 11 26.957 -30.156 14.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 27.859 -29.411 17.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.387 -28.768 16.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.390 -30.013 17.613 1.00 0.00 H new ATOM 175 N LEU A 12 22.851 -30.666 11.237 1.00 0.00 N ATOM 176 CA LEU A 12 22.331 -30.114 9.959 1.00 0.00 C ATOM 177 C LEU A 12 20.967 -30.750 9.667 1.00 0.00 C ATOM 178 O LEU A 12 20.023 -30.073 9.311 1.00 0.00 O ATOM 179 CB LEU A 12 23.322 -30.421 8.820 1.00 0.00 C ATOM 180 CG LEU A 12 24.348 -29.278 8.667 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.688 -28.035 8.031 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.933 -28.912 10.044 1.00 0.00 C ATOM 0 H LEU A 12 23.659 -31.282 11.150 1.00 0.00 H new ATOM 0 HA LEU A 12 22.218 -29.033 10.036 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.841 -31.357 9.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.779 -30.556 7.885 1.00 0.00 H new ATOM 0 HG LEU A 12 25.150 -29.618 8.012 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.428 -27.241 7.932 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.299 -28.293 7.046 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.871 -27.692 8.666 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.656 -28.105 9.929 1.00 0.00 H new ATOM 0 HD22 LEU A 12 24.130 -28.588 10.706 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.427 -29.784 10.473 1.00 0.00 H new ATOM 194 N ILE A 13 20.850 -32.041 9.830 1.00 0.00 N ATOM 195 CA ILE A 13 19.539 -32.697 9.575 1.00 0.00 C ATOM 196 C ILE A 13 18.499 -32.058 10.493 1.00 0.00 C ATOM 197 O ILE A 13 17.466 -31.595 10.050 1.00 0.00 O ATOM 198 CB ILE A 13 19.646 -34.199 9.863 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.530 -34.854 8.798 1.00 0.00 C ATOM 200 CG2 ILE A 13 18.250 -34.830 9.825 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.839 -36.298 9.197 1.00 0.00 C ATOM 0 H ILE A 13 21.601 -32.664 10.127 1.00 0.00 H new ATOM 0 HA ILE A 13 19.246 -32.566 8.533 1.00 0.00 H new ATOM 0 HB ILE A 13 20.084 -34.351 10.849 1.00 0.00 H new ATOM 0 HG12 ILE A 13 20.026 -34.834 7.832 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.457 -34.292 8.686 1.00 0.00 H new ATOM 0 HG21 ILE A 13 18.328 -35.898 10.030 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.618 -34.361 10.579 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.810 -34.681 8.839 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.468 -36.759 8.436 1.00 0.00 H new ATOM 0 HD12 ILE A 13 21.361 -36.307 10.154 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.908 -36.858 9.286 1.00 0.00 H new ATOM 213 N GLN A 14 18.773 -32.010 11.769 1.00 0.00 N ATOM 214 CA GLN A 14 17.816 -31.383 12.716 1.00 0.00 C ATOM 215 C GLN A 14 17.549 -29.948 12.259 1.00 0.00 C ATOM 216 O GLN A 14 16.425 -29.552 12.020 1.00 0.00 O ATOM 217 CB GLN A 14 18.430 -31.372 14.116 1.00 0.00 C ATOM 218 CG GLN A 14 18.349 -32.774 14.724 1.00 0.00 C ATOM 219 CD GLN A 14 18.949 -32.758 16.132 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.157 -31.707 16.705 1.00 0.00 O ATOM 221 NE2 GLN A 14 19.238 -33.888 16.717 1.00 0.00 N ATOM 0 H GLN A 14 19.623 -32.380 12.195 1.00 0.00 H new ATOM 0 HA GLN A 14 16.882 -31.944 12.738 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.469 -31.046 14.066 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.903 -30.659 14.750 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.311 -33.105 14.764 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.886 -33.485 14.097 1.00 0.00 H new ATOM 0 HE21 GLN A 14 19.063 -34.770 16.236 1.00 0.00 H new ATOM 0 HE22 GLN A 14 19.638 -33.889 17.655 1.00 0.00 H new ATOM 230 N GLN A 15 18.589 -29.172 12.126 1.00 0.00 N ATOM 231 CA GLN A 15 18.430 -27.761 11.671 1.00 0.00 C ATOM 232 C GLN A 15 17.594 -27.736 10.387 1.00 0.00 C ATOM 233 O GLN A 15 16.554 -27.113 10.324 1.00 0.00 O ATOM 234 CB GLN A 15 19.821 -27.174 11.393 1.00 0.00 C ATOM 235 CG GLN A 15 20.471 -26.668 12.688 1.00 0.00 C ATOM 236 CD GLN A 15 20.299 -27.691 13.818 1.00 0.00 C ATOM 237 OE1 GLN A 15 19.195 -28.001 14.216 1.00 0.00 O ATOM 238 NE2 GLN A 15 21.359 -28.225 14.360 1.00 0.00 N ATOM 0 H GLN A 15 19.550 -29.457 12.314 1.00 0.00 H new ATOM 0 HA GLN A 15 17.928 -27.172 12.439 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.456 -27.933 10.935 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.738 -26.355 10.679 1.00 0.00 H new ATOM 0 HG2 GLN A 15 21.531 -26.480 12.519 1.00 0.00 H new ATOM 0 HG3 GLN A 15 20.022 -25.718 12.979 1.00 0.00 H new ATOM 0 HE21 GLN A 15 22.288 -27.966 14.027 1.00 0.00 H new ATOM 0 HE22 GLN A 15 21.259 -28.902 15.117 1.00 0.00 H new ATOM 247 N ALA A 16 18.040 -28.412 9.363 1.00 0.00 N ATOM 248 CA ALA A 16 17.268 -28.423 8.088 1.00 0.00 C ATOM 249 C ALA A 16 15.869 -28.985 8.350 1.00 0.00 C ATOM 250 O ALA A 16 14.877 -28.441 7.908 1.00 0.00 O ATOM 251 CB ALA A 16 17.994 -29.292 7.061 1.00 0.00 C ATOM 0 H ALA A 16 18.903 -28.956 9.354 1.00 0.00 H new ATOM 0 HA ALA A 16 17.182 -27.408 7.700 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.430 -29.301 6.128 1.00 0.00 H new ATOM 0 HB2 ALA A 16 18.989 -28.886 6.880 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.081 -30.310 7.442 1.00 0.00 H new ATOM 257 N THR A 17 15.784 -30.058 9.085 1.00 0.00 N ATOM 258 CA THR A 17 14.446 -30.638 9.393 1.00 0.00 C ATOM 259 C THR A 17 13.638 -29.580 10.141 1.00 0.00 C ATOM 260 O THR A 17 12.551 -29.213 9.748 1.00 0.00 O ATOM 261 CB THR A 17 14.607 -31.887 10.271 1.00 0.00 C ATOM 262 OG1 THR A 17 15.049 -32.973 9.467 1.00 0.00 O ATOM 263 CG2 THR A 17 13.269 -32.249 10.930 1.00 0.00 C ATOM 0 H THR A 17 16.579 -30.557 9.485 1.00 0.00 H new ATOM 0 HA THR A 17 13.937 -30.927 8.473 1.00 0.00 H new ATOM 0 HB THR A 17 15.340 -31.682 11.051 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.021 -32.923 9.356 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.397 -33.136 11.550 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.933 -31.418 11.551 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.526 -32.450 10.158 1.00 0.00 H new ATOM 271 N SER A 18 14.169 -29.093 11.225 1.00 0.00 N ATOM 272 CA SER A 18 13.450 -28.062 12.017 1.00 0.00 C ATOM 273 C SER A 18 12.860 -26.994 11.082 1.00 0.00 C ATOM 274 O SER A 18 11.664 -26.940 10.876 1.00 0.00 O ATOM 275 CB SER A 18 14.429 -27.427 13.005 1.00 0.00 C ATOM 276 OG SER A 18 15.281 -26.527 12.312 1.00 0.00 O ATOM 0 H SER A 18 15.078 -29.368 11.599 1.00 0.00 H new ATOM 0 HA SER A 18 12.629 -28.523 12.566 1.00 0.00 H new ATOM 0 HB2 SER A 18 13.883 -26.899 13.787 1.00 0.00 H new ATOM 0 HB3 SER A 18 15.020 -28.200 13.496 1.00 0.00 H new ATOM 0 HG SER A 18 15.772 -27.012 11.616 1.00 0.00 H new ATOM 282 N ILE A 19 13.678 -26.141 10.516 1.00 0.00 N ATOM 283 CA ILE A 19 13.177 -25.068 9.603 1.00 0.00 C ATOM 284 C ILE A 19 12.024 -25.560 8.701 1.00 0.00 C ATOM 285 O ILE A 19 11.030 -24.880 8.553 1.00 0.00 O ATOM 286 CB ILE A 19 14.392 -24.586 8.759 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.129 -23.458 9.495 1.00 0.00 C ATOM 288 CG2 ILE A 19 13.962 -24.055 7.386 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.799 -24.000 10.754 1.00 0.00 C ATOM 0 H ILE A 19 14.689 -26.144 10.651 1.00 0.00 H new ATOM 0 HA ILE A 19 12.760 -24.247 10.186 1.00 0.00 H new ATOM 0 HB ILE A 19 15.043 -25.449 8.617 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.877 -23.014 8.839 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.427 -22.667 9.759 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.841 -23.729 6.830 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.455 -24.846 6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.283 -23.212 7.518 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.318 -23.191 11.267 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.043 -24.423 11.415 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.515 -24.775 10.480 1.00 0.00 H new ATOM 301 N GLU A 20 12.152 -26.696 8.074 1.00 0.00 N ATOM 302 CA GLU A 20 11.058 -27.164 7.163 1.00 0.00 C ATOM 303 C GLU A 20 9.679 -26.980 7.814 1.00 0.00 C ATOM 304 O GLU A 20 8.790 -26.392 7.232 1.00 0.00 O ATOM 305 CB GLU A 20 11.258 -28.642 6.813 1.00 0.00 C ATOM 306 CG GLU A 20 12.442 -28.785 5.853 1.00 0.00 C ATOM 307 CD GLU A 20 12.036 -28.300 4.460 1.00 0.00 C ATOM 308 OE1 GLU A 20 10.866 -28.006 4.273 1.00 0.00 O ATOM 309 OE2 GLU A 20 12.903 -28.230 3.603 1.00 0.00 O ATOM 0 H GLU A 20 12.956 -27.319 8.148 1.00 0.00 H new ATOM 0 HA GLU A 20 11.100 -26.562 6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.439 -29.220 7.719 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.354 -29.043 6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.290 -28.206 6.218 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.762 -29.826 5.807 1.00 0.00 H new ATOM 316 N ARG A 21 9.481 -27.492 9.001 1.00 0.00 N ATOM 317 CA ARG A 21 8.148 -27.361 9.664 1.00 0.00 C ATOM 318 C ARG A 21 8.077 -26.076 10.503 1.00 0.00 C ATOM 319 O ARG A 21 7.006 -25.612 10.843 1.00 0.00 O ATOM 320 CB ARG A 21 7.924 -28.576 10.575 1.00 0.00 C ATOM 321 CG ARG A 21 7.497 -29.788 9.739 1.00 0.00 C ATOM 322 CD ARG A 21 8.478 -29.999 8.583 1.00 0.00 C ATOM 323 NE ARG A 21 8.251 -31.341 7.977 1.00 0.00 N ATOM 324 CZ ARG A 21 8.627 -32.418 8.612 1.00 0.00 C ATOM 325 NH1 ARG A 21 9.748 -33.004 8.294 1.00 0.00 N ATOM 326 NH2 ARG A 21 7.881 -32.909 9.564 1.00 0.00 N ATOM 0 H ARG A 21 10.185 -27.996 9.541 1.00 0.00 H new ATOM 0 HA ARG A 21 7.376 -27.314 8.896 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.839 -28.805 11.121 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.159 -28.348 11.317 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.464 -30.679 10.366 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.491 -29.635 9.349 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.343 -29.221 7.831 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.504 -29.920 8.943 1.00 0.00 H new ATOM 0 HE ARG A 21 7.801 -31.418 7.065 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.330 -32.621 7.550 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.042 -33.845 8.790 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.004 -32.451 9.812 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.175 -33.750 10.060 1.00 0.00 H new ATOM 340 N LEU A 22 9.196 -25.507 10.854 1.00 0.00 N ATOM 341 CA LEU A 22 9.179 -24.265 11.687 1.00 0.00 C ATOM 342 C LEU A 22 9.022 -23.025 10.788 1.00 0.00 C ATOM 343 O LEU A 22 8.393 -22.056 11.155 1.00 0.00 O ATOM 344 CB LEU A 22 10.504 -24.182 12.470 1.00 0.00 C ATOM 345 CG LEU A 22 10.382 -24.901 13.822 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.017 -26.371 13.605 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.723 -24.822 14.558 1.00 0.00 C ATOM 0 H LEU A 22 10.124 -25.846 10.601 1.00 0.00 H new ATOM 0 HA LEU A 22 8.338 -24.296 12.379 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.307 -24.631 11.885 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.772 -23.138 12.631 1.00 0.00 H new ATOM 0 HG LEU A 22 9.602 -24.420 14.412 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.933 -26.871 14.570 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.065 -26.436 13.079 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.793 -26.855 13.012 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.641 -25.331 15.518 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.496 -25.301 13.958 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.987 -23.777 14.722 1.00 0.00 H new ATOM 359 N CYS A 23 9.598 -23.052 9.621 1.00 0.00 N ATOM 360 CA CYS A 23 9.496 -21.876 8.705 1.00 0.00 C ATOM 361 C CYS A 23 8.257 -22.006 7.814 1.00 0.00 C ATOM 362 O CYS A 23 7.834 -21.052 7.191 1.00 0.00 O ATOM 363 CB CYS A 23 10.742 -21.813 7.832 1.00 0.00 C ATOM 364 SG CYS A 23 12.146 -21.211 8.808 1.00 0.00 S ATOM 0 H CYS A 23 10.137 -23.838 9.258 1.00 0.00 H new ATOM 0 HA CYS A 23 9.411 -20.966 9.299 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.965 -22.801 7.428 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.569 -21.153 6.982 1.00 0.00 H new ATOM 369 N GLN A 24 7.669 -23.168 7.742 1.00 0.00 N ATOM 370 CA GLN A 24 6.462 -23.336 6.888 1.00 0.00 C ATOM 371 C GLN A 24 5.243 -22.783 7.631 1.00 0.00 C ATOM 372 O GLN A 24 4.212 -22.517 7.044 1.00 0.00 O ATOM 373 CB GLN A 24 6.254 -24.829 6.596 1.00 0.00 C ATOM 374 CG GLN A 24 7.158 -25.265 5.436 1.00 0.00 C ATOM 375 CD GLN A 24 6.560 -24.788 4.109 1.00 0.00 C ATOM 376 OE1 GLN A 24 5.386 -24.483 4.033 1.00 0.00 O ATOM 377 NE2 GLN A 24 7.324 -24.712 3.053 1.00 0.00 N ATOM 0 H GLN A 24 7.972 -24.007 8.237 1.00 0.00 H new ATOM 0 HA GLN A 24 6.592 -22.798 5.949 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.480 -25.417 7.485 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.210 -25.018 6.346 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.158 -24.850 5.566 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.261 -26.350 5.430 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.309 -24.968 3.117 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.936 -24.397 2.164 1.00 0.00 H new ATOM 386 N HIS A 25 5.353 -22.613 8.919 1.00 0.00 N ATOM 387 CA HIS A 25 4.204 -22.088 9.707 1.00 0.00 C ATOM 388 C HIS A 25 4.135 -20.566 9.586 1.00 0.00 C ATOM 389 O HIS A 25 3.071 -19.991 9.463 1.00 0.00 O ATOM 390 CB HIS A 25 4.387 -22.457 11.182 1.00 0.00 C ATOM 391 CG HIS A 25 4.120 -23.923 11.382 1.00 0.00 C ATOM 392 ND1 HIS A 25 4.243 -25.003 10.544 1.00 0.00 N flip ATOM 393 CD2 HIS A 25 3.660 -24.429 12.588 1.00 0.00 C flip ATOM 394 CE1 HIS A 25 3.869 -26.163 11.218 1.00 0.00 C flip ATOM 395 NE2 HIS A 25 3.526 -25.759 12.445 1.00 0.00 N flip ATOM 0 H HIS A 25 6.193 -22.816 9.462 1.00 0.00 H new ATOM 0 HA HIS A 25 3.283 -22.526 9.321 1.00 0.00 H new ATOM 0 HB2 HIS A 25 5.401 -22.216 11.503 1.00 0.00 H new ATOM 0 HB3 HIS A 25 3.709 -21.868 11.800 1.00 0.00 H new ATOM 0 HD2 HIS A 25 3.448 -23.858 13.480 1.00 0.00 H new ATOM 0 HE1 HIS A 25 3.858 -27.172 10.832 1.00 0.00 H new ATOM 0 HE2 HIS A 25 3.202 -26.384 13.183 1.00 0.00 H new ATOM 403 N TYR A 26 5.258 -19.905 9.657 1.00 0.00 N ATOM 404 CA TYR A 26 5.271 -18.416 9.589 1.00 0.00 C ATOM 405 C TYR A 26 5.636 -17.923 8.182 1.00 0.00 C ATOM 406 O TYR A 26 5.483 -18.611 7.193 1.00 0.00 O ATOM 407 CB TYR A 26 6.318 -17.896 10.583 1.00 0.00 C ATOM 408 CG TYR A 26 6.356 -18.785 11.807 1.00 0.00 C ATOM 409 CD1 TYR A 26 5.324 -18.717 12.751 1.00 0.00 C ATOM 410 CD2 TYR A 26 7.431 -19.664 12.005 1.00 0.00 C ATOM 411 CE1 TYR A 26 5.363 -19.529 13.891 1.00 0.00 C ATOM 412 CE2 TYR A 26 7.469 -20.473 13.148 1.00 0.00 C ATOM 413 CZ TYR A 26 6.434 -20.406 14.090 1.00 0.00 C ATOM 414 OH TYR A 26 6.474 -21.202 15.216 1.00 0.00 O ATOM 0 H TYR A 26 6.176 -20.337 9.760 1.00 0.00 H new ATOM 0 HA TYR A 26 4.275 -18.046 9.833 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.300 -17.872 10.110 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.079 -16.873 10.874 1.00 0.00 H new ATOM 0 HD1 TYR A 26 4.498 -18.038 12.600 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.228 -19.717 11.278 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.565 -19.478 14.617 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.297 -21.149 13.303 1.00 0.00 H new ATOM 0 HH TYR A 26 7.284 -21.753 15.199 1.00 0.00 H new ATOM 424 N ILE A 27 6.136 -16.718 8.125 1.00 0.00 N ATOM 425 CA ILE A 27 6.551 -16.117 6.825 1.00 0.00 C ATOM 426 C ILE A 27 8.024 -16.453 6.589 1.00 0.00 C ATOM 427 O ILE A 27 8.763 -16.685 7.525 1.00 0.00 O ATOM 428 CB ILE A 27 6.373 -14.593 6.880 1.00 0.00 C ATOM 429 CG1 ILE A 27 4.878 -14.250 6.915 1.00 0.00 C ATOM 430 CG2 ILE A 27 7.006 -13.954 5.641 1.00 0.00 C ATOM 431 CD1 ILE A 27 4.233 -14.805 8.192 1.00 0.00 C ATOM 0 H ILE A 27 6.276 -16.116 8.936 1.00 0.00 H new ATOM 0 HA ILE A 27 5.939 -16.515 6.015 1.00 0.00 H new ATOM 0 HB ILE A 27 6.859 -14.209 7.777 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.745 -13.169 6.873 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.382 -14.667 6.038 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.878 -12.872 5.684 1.00 0.00 H new ATOM 0 HG22 ILE A 27 8.069 -14.192 5.612 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.522 -14.342 4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.172 -14.554 8.203 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.350 -15.888 8.217 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.718 -14.368 9.064 1.00 0.00 H new ATOM 443 N GLY A 28 8.443 -16.506 5.346 1.00 0.00 N ATOM 444 CA GLY A 28 9.869 -16.849 5.023 1.00 0.00 C ATOM 445 C GLY A 28 10.816 -16.292 6.090 1.00 0.00 C ATOM 446 O GLY A 28 11.820 -16.893 6.417 1.00 0.00 O ATOM 0 H GLY A 28 7.854 -16.325 4.533 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.982 -17.931 4.959 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.134 -16.442 4.047 1.00 0.00 H new ATOM 450 N TRP A 29 10.505 -15.150 6.639 1.00 0.00 N ATOM 451 CA TRP A 29 11.388 -14.565 7.685 1.00 0.00 C ATOM 452 C TRP A 29 11.139 -15.269 9.022 1.00 0.00 C ATOM 453 O TRP A 29 10.492 -14.736 9.902 1.00 0.00 O ATOM 454 CB TRP A 29 11.085 -13.072 7.833 1.00 0.00 C ATOM 455 CG TRP A 29 12.120 -12.438 8.707 1.00 0.00 C ATOM 456 CD1 TRP A 29 13.451 -12.457 8.471 1.00 0.00 C ATOM 457 CD2 TRP A 29 11.935 -11.695 9.947 1.00 0.00 C ATOM 458 NE1 TRP A 29 14.097 -11.774 9.485 1.00 0.00 N ATOM 459 CE2 TRP A 29 13.205 -11.285 10.420 1.00 0.00 C ATOM 460 CE3 TRP A 29 10.800 -11.342 10.699 1.00 0.00 C ATOM 461 CZ2 TRP A 29 13.342 -10.548 11.599 1.00 0.00 C ATOM 462 CZ3 TRP A 29 10.935 -10.602 11.885 1.00 0.00 C ATOM 463 CH2 TRP A 29 12.203 -10.205 12.333 1.00 0.00 C ATOM 0 H TRP A 29 9.679 -14.598 6.408 1.00 0.00 H new ATOM 0 HA TRP A 29 12.430 -14.699 7.393 1.00 0.00 H new ATOM 0 HB2 TRP A 29 11.077 -12.593 6.854 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.094 -12.932 8.264 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.932 -12.929 7.627 1.00 0.00 H new ATOM 0 HE1 TRP A 29 15.108 -11.647 9.536 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.819 -11.642 10.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 14.321 -10.246 11.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.057 -10.337 12.455 1.00 0.00 H new ATOM 0 HH2 TRP A 29 12.300 -9.634 13.245 1.00 0.00 H new ATOM 474 N CYS A 30 11.671 -16.457 9.190 1.00 0.00 N ATOM 475 CA CYS A 30 11.490 -17.194 10.483 1.00 0.00 C ATOM 476 C CYS A 30 12.769 -17.004 11.327 1.00 0.00 C ATOM 477 O CYS A 30 13.862 -17.047 10.798 1.00 0.00 O ATOM 478 CB CYS A 30 11.243 -18.692 10.211 1.00 0.00 C ATOM 479 SG CYS A 30 12.048 -19.194 8.669 1.00 0.00 S ATOM 0 H CYS A 30 12.223 -16.949 8.487 1.00 0.00 H new ATOM 0 HA CYS A 30 10.627 -16.804 11.022 1.00 0.00 H new ATOM 0 HB2 CYS A 30 11.627 -19.287 11.040 1.00 0.00 H new ATOM 0 HB3 CYS A 30 10.172 -18.885 10.149 1.00 0.00 H new ATOM 484 N PRO A 31 12.649 -16.781 12.621 1.00 0.00 N ATOM 485 CA PRO A 31 13.840 -16.570 13.500 1.00 0.00 C ATOM 486 C PRO A 31 14.651 -17.857 13.692 1.00 0.00 C ATOM 487 O PRO A 31 15.483 -17.950 14.575 1.00 0.00 O ATOM 488 CB PRO A 31 13.235 -16.094 14.832 1.00 0.00 C ATOM 489 CG PRO A 31 11.848 -16.653 14.848 1.00 0.00 C ATOM 490 CD PRO A 31 11.390 -16.706 13.388 1.00 0.00 C ATOM 0 HA PRO A 31 14.543 -15.856 13.071 1.00 0.00 H new ATOM 0 HB2 PRO A 31 13.816 -16.455 15.681 1.00 0.00 H new ATOM 0 HB3 PRO A 31 13.223 -15.006 14.894 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.834 -17.646 15.296 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.183 -16.026 15.442 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.756 -17.572 13.200 1.00 0.00 H new ATOM 0 HD3 PRO A 31 10.811 -15.823 13.119 1.00 0.00 H new ATOM 498 N PHE A 32 14.420 -18.844 12.866 1.00 0.00 N ATOM 499 CA PHE A 32 15.176 -20.130 12.984 1.00 0.00 C ATOM 500 C PHE A 32 16.252 -20.183 11.897 1.00 0.00 C ATOM 501 O PHE A 32 17.074 -21.076 11.868 1.00 0.00 O ATOM 502 CB PHE A 32 14.213 -21.307 12.808 1.00 0.00 C ATOM 503 CG PHE A 32 13.299 -21.401 14.012 1.00 0.00 C ATOM 504 CD1 PHE A 32 13.828 -21.712 15.272 1.00 0.00 C ATOM 505 CD2 PHE A 32 11.922 -21.183 13.871 1.00 0.00 C ATOM 506 CE1 PHE A 32 12.983 -21.803 16.385 1.00 0.00 C ATOM 507 CE2 PHE A 32 11.079 -21.277 14.985 1.00 0.00 C ATOM 508 CZ PHE A 32 11.609 -21.586 16.242 1.00 0.00 C ATOM 0 H PHE A 32 13.736 -18.816 12.110 1.00 0.00 H new ATOM 0 HA PHE A 32 15.644 -20.191 13.966 1.00 0.00 H new ATOM 0 HB2 PHE A 32 13.623 -21.175 11.901 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.774 -22.234 12.691 1.00 0.00 H new ATOM 0 HD1 PHE A 32 14.889 -21.882 15.385 1.00 0.00 H new ATOM 0 HD2 PHE A 32 11.510 -20.942 12.902 1.00 0.00 H new ATOM 0 HE1 PHE A 32 13.393 -22.041 17.355 1.00 0.00 H new ATOM 0 HE2 PHE A 32 10.018 -21.111 14.874 1.00 0.00 H new ATOM 0 HZ PHE A 32 10.958 -21.657 17.101 1.00 0.00 H new ATOM 518 N TRP A 33 16.262 -19.227 11.006 1.00 0.00 N ATOM 519 CA TRP A 33 17.289 -19.216 9.925 1.00 0.00 C ATOM 520 C TRP A 33 18.607 -18.671 10.487 1.00 0.00 C ATOM 521 O TRP A 33 19.519 -19.459 10.675 1.00 0.00 O ATOM 522 CB TRP A 33 16.799 -18.312 8.781 1.00 0.00 C ATOM 523 CG TRP A 33 15.854 -19.065 7.894 1.00 0.00 C ATOM 524 CD1 TRP A 33 15.151 -20.157 8.264 1.00 0.00 C ATOM 525 CD2 TRP A 33 15.491 -18.797 6.508 1.00 0.00 C ATOM 526 NE1 TRP A 33 14.393 -20.590 7.194 1.00 0.00 N ATOM 527 CE2 TRP A 33 14.564 -19.782 6.086 1.00 0.00 C ATOM 528 CE3 TRP A 33 15.874 -17.809 5.583 1.00 0.00 C ATOM 529 CZ2 TRP A 33 14.039 -19.787 4.794 1.00 0.00 C ATOM 530 CZ3 TRP A 33 15.344 -17.809 4.281 1.00 0.00 C ATOM 531 CH2 TRP A 33 14.429 -18.796 3.888 1.00 0.00 C ATOM 532 OXT TRP A 33 18.680 -17.476 10.718 1.00 0.00 O ATOM 0 H TRP A 33 15.601 -18.451 10.981 1.00 0.00 H new ATOM 0 HA TRP A 33 17.448 -20.227 9.549 1.00 0.00 H new ATOM 0 HB2 TRP A 33 16.302 -17.432 9.190 1.00 0.00 H new ATOM 0 HB3 TRP A 33 17.649 -17.956 8.199 1.00 0.00 H new ATOM 0 HD1 TRP A 33 15.177 -20.618 9.240 1.00 0.00 H new ATOM 0 HE1 TRP A 33 13.782 -21.406 7.218 1.00 0.00 H new ATOM 0 HE3 TRP A 33 16.580 -17.045 5.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 13.336 -20.551 4.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 15.643 -17.044 3.579 1.00 0.00 H new ATOM 0 HH2 TRP A 33 14.026 -18.791 2.886 1.00 0.00 H new TER 543 TRP A 33