USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 327 hydrogens (2 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.7) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.55 K(o=-0.55,f=-1.1) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -15.010 11.424 16.677 1.00 0.00 N ATOM 2 CA PRO A 1 -14.188 10.702 15.683 1.00 0.00 C ATOM 3 C PRO A 1 -12.695 10.895 15.942 1.00 0.00 C ATOM 4 O PRO A 1 -12.110 11.896 15.528 1.00 0.00 O ATOM 5 CB PRO A 1 -14.571 11.241 14.310 1.00 0.00 C ATOM 6 CG PRO A 1 -15.350 12.482 14.601 1.00 0.00 C ATOM 7 CD PRO A 1 -15.960 12.305 15.976 1.00 0.00 C ATOM 0 H2 PRO A 1 -14.412 11.973 17.294 1.00 0.00 H new ATOM 0 H3 PRO A 1 -15.515 10.760 17.264 1.00 0.00 H new ATOM 0 HA PRO A 1 -14.376 9.630 15.748 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -13.688 11.458 13.708 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -15.168 10.519 13.752 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -14.703 13.359 14.575 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -16.126 12.636 13.851 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -16.072 13.260 16.489 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -16.952 11.857 15.918 1.00 0.00 H new ATOM 15 N ASP A 2 -12.089 9.933 16.627 1.00 0.00 N ATOM 16 CA ASP A 2 -10.666 9.999 16.940 1.00 0.00 C ATOM 17 C ASP A 2 -9.825 9.562 15.745 1.00 0.00 C ATOM 18 O ASP A 2 -9.095 10.363 15.162 1.00 0.00 O ATOM 19 CB ASP A 2 -10.348 9.121 18.152 1.00 0.00 C ATOM 20 CG ASP A 2 -10.373 9.900 19.452 1.00 0.00 C ATOM 21 OD1 ASP A 2 -11.172 10.855 19.556 1.00 0.00 O ATOM 22 OD2 ASP A 2 -9.595 9.555 20.367 1.00 0.00 O ATOM 0 H ASP A 2 -12.560 9.098 16.976 1.00 0.00 H new ATOM 0 HA ASP A 2 -10.419 11.034 17.175 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.070 8.306 18.206 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.365 8.668 18.022 1.00 0.00 H new ATOM 27 N LYS A 3 -9.930 8.287 15.388 1.00 0.00 N ATOM 28 CA LYS A 3 -9.179 7.743 14.262 1.00 0.00 C ATOM 29 C LYS A 3 -9.538 8.465 12.967 1.00 0.00 C ATOM 30 O LYS A 3 -10.442 9.299 12.941 1.00 0.00 O ATOM 31 CB LYS A 3 -9.449 6.245 14.118 1.00 0.00 C ATOM 32 CG LYS A 3 -10.923 5.901 13.986 1.00 0.00 C ATOM 33 CD LYS A 3 -11.297 4.702 14.844 1.00 0.00 C ATOM 34 CE LYS A 3 -12.680 4.861 15.452 1.00 0.00 C ATOM 35 NZ LYS A 3 -13.711 4.097 14.697 1.00 0.00 N ATOM 0 H LYS A 3 -10.528 7.610 15.862 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.118 7.896 14.458 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -8.918 5.871 13.243 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.040 5.726 14.985 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.526 6.761 14.279 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.156 5.689 12.942 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.267 3.796 14.238 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.561 4.578 15.639 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.662 4.521 16.487 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.950 5.917 15.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -14.640 4.232 15.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.746 4.438 13.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.468 3.086 14.703 1.00 0.00 H new ATOM 49 N ASP A 4 -8.825 8.136 11.896 1.00 0.00 N ATOM 50 CA ASP A 4 -9.068 8.754 10.597 1.00 0.00 C ATOM 51 C ASP A 4 -9.194 7.695 9.506 1.00 0.00 C ATOM 52 O ASP A 4 -10.102 7.749 8.676 1.00 0.00 O ATOM 53 CB ASP A 4 -7.941 9.728 10.252 1.00 0.00 C ATOM 54 CG ASP A 4 -8.458 11.019 9.644 1.00 0.00 C ATOM 55 OD1 ASP A 4 -9.407 10.954 8.834 1.00 0.00 O ATOM 56 OD2 ASP A 4 -7.913 12.091 9.977 1.00 0.00 O ATOM 0 H ASP A 4 -8.074 7.445 11.901 1.00 0.00 H new ATOM 0 HA ASP A 4 -10.007 9.304 10.655 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.373 9.956 11.154 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.253 9.251 9.554 1.00 0.00 H new ATOM 61 N PHE A 5 -8.277 6.732 9.513 1.00 0.00 N ATOM 62 CA PHE A 5 -8.285 5.661 8.524 1.00 0.00 C ATOM 63 C PHE A 5 -8.101 4.302 9.191 1.00 0.00 C ATOM 64 O PHE A 5 -7.030 3.699 9.112 1.00 0.00 O ATOM 65 CB PHE A 5 -7.184 5.889 7.486 1.00 0.00 C ATOM 66 CG PHE A 5 -7.368 5.088 6.229 1.00 0.00 C ATOM 67 CD1 PHE A 5 -6.887 3.791 6.141 1.00 0.00 C ATOM 68 CD2 PHE A 5 -8.023 5.631 5.135 1.00 0.00 C ATOM 69 CE1 PHE A 5 -7.055 3.052 4.985 1.00 0.00 C ATOM 70 CE2 PHE A 5 -8.192 4.897 3.977 1.00 0.00 C ATOM 71 CZ PHE A 5 -7.709 3.606 3.902 1.00 0.00 C ATOM 0 H PHE A 5 -7.519 6.672 10.193 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.253 5.670 8.023 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.151 6.948 7.230 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.220 5.638 7.929 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.375 3.353 6.985 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.406 6.640 5.188 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.675 2.043 4.929 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.702 5.333 3.131 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.842 3.030 2.998 1.00 0.00 H new ATOM 81 N ILE A 6 -9.153 3.824 9.849 1.00 0.00 N ATOM 82 CA ILE A 6 -9.109 2.536 10.529 1.00 0.00 C ATOM 83 C ILE A 6 -9.603 1.416 9.615 1.00 0.00 C ATOM 84 O ILE A 6 -10.429 0.595 10.012 1.00 0.00 O ATOM 85 CB ILE A 6 -9.953 2.555 11.820 1.00 0.00 C ATOM 86 CG1 ILE A 6 -9.783 1.242 12.591 1.00 0.00 C ATOM 87 CG2 ILE A 6 -11.420 2.802 11.494 1.00 0.00 C ATOM 88 CD1 ILE A 6 -9.107 1.415 13.934 1.00 0.00 C ATOM 0 H ILE A 6 -10.046 4.310 9.925 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.068 2.348 10.792 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.601 3.371 12.452 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.763 0.789 12.742 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.200 0.547 11.986 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.001 2.812 12.416 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -11.524 3.762 10.989 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.787 2.008 10.843 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.019 0.446 14.425 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.114 1.840 13.789 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.701 2.085 14.557 1.00 0.00 H new ATOM 100 N VAL A 7 -9.082 1.388 8.389 1.00 0.00 N ATOM 101 CA VAL A 7 -9.456 0.374 7.411 1.00 0.00 C ATOM 102 C VAL A 7 -10.966 0.129 7.408 1.00 0.00 C ATOM 103 O VAL A 7 -11.425 -1.011 7.356 1.00 0.00 O ATOM 104 CB VAL A 7 -8.717 -0.947 7.688 1.00 0.00 C ATOM 105 CG1 VAL A 7 -9.049 -1.990 6.630 1.00 0.00 C ATOM 106 CG2 VAL A 7 -7.216 -0.711 7.757 1.00 0.00 C ATOM 0 H VAL A 7 -8.395 2.062 8.050 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.166 0.748 6.429 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.052 -1.329 8.652 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -8.514 -2.914 6.849 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.122 -2.183 6.633 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.749 -1.621 5.649 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.708 -1.655 7.954 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.868 -0.302 6.808 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.995 -0.006 8.559 1.00 0.00 H new ATOM 116 N ASN A 8 -11.735 1.214 7.464 1.00 0.00 N ATOM 117 CA ASN A 8 -13.191 1.121 7.468 1.00 0.00 C ATOM 118 C ASN A 8 -13.824 2.511 7.524 1.00 0.00 C ATOM 119 O ASN A 8 -14.475 2.869 8.506 1.00 0.00 O ATOM 120 CB ASN A 8 -13.668 0.277 8.654 1.00 0.00 C ATOM 121 CG ASN A 8 -14.011 -1.145 8.251 1.00 0.00 C ATOM 122 OD1 ASN A 8 -14.666 -1.371 7.233 1.00 0.00 O ATOM 123 ND2 ASN A 8 -13.569 -2.110 9.049 1.00 0.00 N ATOM 0 H ASN A 8 -11.373 2.167 7.507 1.00 0.00 H new ATOM 0 HA ASN A 8 -13.503 0.637 6.542 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.891 0.258 9.418 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -14.544 0.746 9.101 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.769 -3.086 8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.030 -1.876 9.882 1.00 0.00 H new ATOM 130 N PRO A 9 -13.638 3.318 6.464 1.00 0.00 N ATOM 131 CA PRO A 9 -14.190 4.672 6.393 1.00 0.00 C ATOM 132 C PRO A 9 -15.649 4.688 5.947 1.00 0.00 C ATOM 133 O PRO A 9 -16.021 5.422 5.033 1.00 0.00 O ATOM 134 CB PRO A 9 -13.304 5.338 5.345 1.00 0.00 C ATOM 135 CG PRO A 9 -12.924 4.232 4.419 1.00 0.00 C ATOM 136 CD PRO A 9 -12.870 2.974 5.252 1.00 0.00 C ATOM 0 HA PRO A 9 -14.192 5.170 7.363 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.838 6.130 4.819 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.425 5.794 5.800 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.652 4.133 3.614 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.959 4.431 3.953 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.311 2.127 4.726 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.843 2.699 5.494 1.00 0.00 H new ATOM 144 N SER A 10 -16.474 3.872 6.599 1.00 0.00 N ATOM 145 CA SER A 10 -17.895 3.788 6.273 1.00 0.00 C ATOM 146 C SER A 10 -18.110 3.640 4.771 1.00 0.00 C ATOM 147 O SER A 10 -19.102 4.117 4.220 1.00 0.00 O ATOM 148 CB SER A 10 -18.636 5.022 6.792 1.00 0.00 C ATOM 149 OG SER A 10 -19.883 4.667 7.362 1.00 0.00 O ATOM 0 H SER A 10 -16.181 3.258 7.359 1.00 0.00 H new ATOM 0 HA SER A 10 -18.297 2.901 6.762 1.00 0.00 H new ATOM 0 HB2 SER A 10 -18.024 5.531 7.537 1.00 0.00 H new ATOM 0 HB3 SER A 10 -18.794 5.726 5.975 1.00 0.00 H new ATOM 0 HG SER A 10 -20.335 5.473 7.687 1.00 0.00 H new ATOM 155 N ASP A 11 -17.171 2.967 4.118 1.00 0.00 N ATOM 156 CA ASP A 11 -17.241 2.738 2.678 1.00 0.00 C ATOM 157 C ASP A 11 -17.512 4.035 1.917 1.00 0.00 C ATOM 158 O ASP A 11 -18.358 4.076 1.024 1.00 0.00 O ATOM 159 CB ASP A 11 -18.329 1.710 2.359 1.00 0.00 C ATOM 160 CG ASP A 11 -17.914 0.748 1.263 1.00 0.00 C ATOM 161 OD1 ASP A 11 -16.705 0.446 1.166 1.00 0.00 O ATOM 162 OD2 ASP A 11 -18.796 0.299 0.502 1.00 0.00 O ATOM 0 H ASP A 11 -16.346 2.567 4.565 1.00 0.00 H new ATOM 0 HA ASP A 11 -16.273 2.353 2.356 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -18.568 1.147 3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -19.238 2.230 2.057 1.00 0.00 H new ATOM 167 N LEU A 12 -16.787 5.093 2.273 1.00 0.00 N ATOM 168 CA LEU A 12 -16.955 6.386 1.616 1.00 0.00 C ATOM 169 C LEU A 12 -15.639 6.867 1.017 1.00 0.00 C ATOM 170 O LEU A 12 -15.350 8.063 1.004 1.00 0.00 O ATOM 171 CB LEU A 12 -17.489 7.427 2.603 1.00 0.00 C ATOM 172 CG LEU A 12 -18.552 6.915 3.576 1.00 0.00 C ATOM 173 CD1 LEU A 12 -18.961 8.013 4.545 1.00 0.00 C ATOM 174 CD2 LEU A 12 -19.763 6.392 2.816 1.00 0.00 C ATOM 0 H LEU A 12 -16.081 5.081 3.009 1.00 0.00 H new ATOM 0 HA LEU A 12 -17.678 6.260 0.810 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -16.652 7.822 3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.907 8.260 2.038 1.00 0.00 H new ATOM 0 HG LEU A 12 -18.126 6.092 4.150 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -19.718 7.631 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -18.090 8.340 5.113 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -19.369 8.857 3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -20.509 6.032 3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -20.190 7.195 2.216 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -19.458 5.574 2.163 1.00 0.00 H new ATOM 186 N VAL A 13 -14.846 5.925 0.525 1.00 0.00 N ATOM 187 CA VAL A 13 -13.560 6.239 -0.076 1.00 0.00 C ATOM 188 C VAL A 13 -12.878 4.984 -0.614 1.00 0.00 C ATOM 189 O VAL A 13 -12.220 4.251 0.126 1.00 0.00 O ATOM 190 CB VAL A 13 -12.640 6.940 0.939 1.00 0.00 C ATOM 191 CG1 VAL A 13 -12.288 6.010 2.092 1.00 0.00 C ATOM 192 CG2 VAL A 13 -11.385 7.461 0.256 1.00 0.00 C ATOM 0 H VAL A 13 -15.074 4.931 0.531 1.00 0.00 H new ATOM 0 HA VAL A 13 -13.746 6.914 -0.911 1.00 0.00 H new ATOM 0 HB VAL A 13 -13.180 7.792 1.353 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.637 6.531 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -13.200 5.702 2.603 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.774 5.130 1.706 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.748 7.953 0.991 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.844 6.629 -0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.663 8.175 -0.519 1.00 0.00 H new ATOM 202 N LEU A 14 -13.042 4.737 -1.908 1.00 0.00 N ATOM 203 CA LEU A 14 -12.447 3.568 -2.546 1.00 0.00 C ATOM 204 C LEU A 14 -12.974 2.283 -1.918 1.00 0.00 C ATOM 205 O LEU A 14 -12.441 1.805 -0.917 1.00 0.00 O ATOM 206 CB LEU A 14 -10.921 3.620 -2.433 1.00 0.00 C ATOM 207 CG LEU A 14 -10.246 4.706 -3.270 1.00 0.00 C ATOM 208 CD1 LEU A 14 -8.944 5.147 -2.620 1.00 0.00 C ATOM 209 CD2 LEU A 14 -9.995 4.207 -4.685 1.00 0.00 C ATOM 0 H LEU A 14 -13.582 5.331 -2.537 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.724 3.577 -3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.655 3.771 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.517 2.652 -2.728 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.913 5.567 -3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.477 5.921 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.150 5.543 -1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.271 4.294 -2.538 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.514 4.992 -5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.347 3.331 -4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.944 3.940 -5.150 1.00 0.00 H new ATOM 221 N ASP A 15 -14.025 1.729 -2.513 1.00 0.00 N ATOM 222 CA ASP A 15 -14.631 0.499 -2.014 1.00 0.00 C ATOM 223 C ASP A 15 -13.597 -0.618 -1.902 1.00 0.00 C ATOM 224 O ASP A 15 -13.150 -0.955 -0.805 1.00 0.00 O ATOM 225 CB ASP A 15 -15.774 0.060 -2.930 1.00 0.00 C ATOM 226 CG ASP A 15 -17.079 0.755 -2.598 1.00 0.00 C ATOM 227 OD1 ASP A 15 -17.246 1.182 -1.436 1.00 0.00 O ATOM 228 OD2 ASP A 15 -17.937 0.872 -3.500 1.00 0.00 O ATOM 0 H ASP A 15 -14.476 2.113 -3.343 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.027 0.701 -1.019 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.507 0.270 -3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -15.908 -1.019 -2.847 1.00 0.00 H new ATOM 233 N ASN A 16 -13.224 -1.193 -3.041 1.00 0.00 N ATOM 234 CA ASN A 16 -12.245 -2.274 -3.067 1.00 0.00 C ATOM 235 C ASN A 16 -10.934 -1.814 -3.695 1.00 0.00 C ATOM 236 O ASN A 16 -10.791 -1.801 -4.918 1.00 0.00 O ATOM 237 CB ASN A 16 -12.799 -3.473 -3.840 1.00 0.00 C ATOM 238 CG ASN A 16 -12.315 -4.797 -3.281 1.00 0.00 C ATOM 239 OD1 ASN A 16 -11.135 -5.133 -3.385 1.00 0.00 O ATOM 240 ND2 ASN A 16 -13.226 -5.556 -2.684 1.00 0.00 N ATOM 0 H ASN A 16 -13.585 -0.929 -3.958 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.046 -2.571 -2.037 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -13.888 -3.447 -3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -12.504 -3.394 -4.886 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.959 -6.458 -2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.193 -5.238 -2.621 1.00 0.00 H new ATOM 247 N LYS A 17 -9.980 -1.439 -2.851 1.00 0.00 N ATOM 248 CA LYS A 17 -8.677 -0.980 -3.322 1.00 0.00 C ATOM 249 C LYS A 17 -7.759 -0.651 -2.149 1.00 0.00 C ATOM 250 O LYS A 17 -6.988 0.306 -2.199 1.00 0.00 O ATOM 251 CB LYS A 17 -8.837 0.246 -4.225 1.00 0.00 C ATOM 252 CG LYS A 17 -8.135 0.110 -5.566 1.00 0.00 C ATOM 253 CD LYS A 17 -7.959 1.461 -6.241 1.00 0.00 C ATOM 254 CE LYS A 17 -9.161 1.816 -7.101 1.00 0.00 C ATOM 255 NZ LYS A 17 -8.816 2.807 -8.157 1.00 0.00 N ATOM 0 H LYS A 17 -10.084 -1.443 -1.836 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.223 -1.786 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.899 0.424 -4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.446 1.122 -3.707 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -7.160 -0.356 -5.422 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.711 -0.550 -6.215 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.813 2.231 -5.483 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.061 1.446 -6.858 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.554 0.912 -7.566 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.953 2.219 -6.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.663 3.022 -8.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.465 3.679 -7.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.079 2.413 -8.776 1.00 0.00 H new ATOM 269 N ALA A 18 -7.849 -1.455 -1.096 1.00 0.00 N ATOM 270 CA ALA A 18 -7.032 -1.256 0.089 1.00 0.00 C ATOM 271 C ALA A 18 -5.675 -1.934 -0.062 1.00 0.00 C ATOM 272 O ALA A 18 -4.634 -1.277 -0.025 1.00 0.00 O ATOM 273 CB ALA A 18 -7.752 -1.777 1.323 1.00 0.00 C ATOM 0 H ALA A 18 -8.483 -2.253 -1.041 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.863 -0.186 0.208 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.127 -1.621 2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.694 -1.242 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.952 -2.842 1.205 1.00 0.00 H new ATOM 279 N ALA A 19 -5.695 -3.252 -0.231 1.00 0.00 N ATOM 280 CA ALA A 19 -4.467 -4.018 -0.387 1.00 0.00 C ATOM 281 C ALA A 19 -3.727 -3.615 -1.656 1.00 0.00 C ATOM 282 O ALA A 19 -2.496 -3.601 -1.688 1.00 0.00 O ATOM 283 CB ALA A 19 -4.768 -5.508 -0.398 1.00 0.00 C ATOM 0 H ALA A 19 -6.548 -3.810 -0.263 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.822 -3.798 0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.839 -6.066 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.244 -5.790 0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.437 -5.738 -1.227 1.00 0.00 H new ATOM 289 N LEU A 20 -4.479 -3.276 -2.701 1.00 0.00 N ATOM 290 CA LEU A 20 -3.876 -2.862 -3.961 1.00 0.00 C ATOM 291 C LEU A 20 -2.866 -1.747 -3.719 1.00 0.00 C ATOM 292 O LEU A 20 -1.874 -1.622 -4.438 1.00 0.00 O ATOM 293 CB LEU A 20 -4.950 -2.399 -4.948 1.00 0.00 C ATOM 294 CG LEU A 20 -4.738 -2.859 -6.393 1.00 0.00 C ATOM 295 CD1 LEU A 20 -6.052 -3.306 -7.013 1.00 0.00 C ATOM 296 CD2 LEU A 20 -4.108 -1.749 -7.219 1.00 0.00 C ATOM 0 H LEU A 20 -5.499 -3.280 -2.699 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.359 -3.719 -4.393 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.919 -2.762 -4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.993 -1.310 -4.931 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.058 -3.711 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.879 -3.629 -8.040 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.463 -4.135 -6.437 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.758 -2.475 -7.008 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.965 -2.094 -8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.763 -0.878 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.144 -1.478 -6.789 1.00 0.00 H new ATOM 308 N ARG A 21 -3.118 -0.950 -2.685 1.00 0.00 N ATOM 309 CA ARG A 21 -2.230 0.140 -2.328 1.00 0.00 C ATOM 310 C ARG A 21 -1.051 -0.385 -1.527 1.00 0.00 C ATOM 311 O ARG A 21 0.066 0.118 -1.637 1.00 0.00 O ATOM 312 CB ARG A 21 -2.981 1.208 -1.531 1.00 0.00 C ATOM 313 CG ARG A 21 -2.116 2.393 -1.135 1.00 0.00 C ATOM 314 CD ARG A 21 -2.957 3.623 -0.836 1.00 0.00 C ATOM 315 NE ARG A 21 -3.709 3.482 0.409 1.00 0.00 N ATOM 316 CZ ARG A 21 -4.236 4.507 1.074 1.00 0.00 C ATOM 317 NH1 ARG A 21 -4.098 5.746 0.618 1.00 0.00 N ATOM 318 NH2 ARG A 21 -4.905 4.292 2.200 1.00 0.00 N ATOM 0 H ARG A 21 -3.934 -1.043 -2.081 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.856 0.596 -3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.823 1.566 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.394 0.754 -0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.523 2.135 -0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.415 2.617 -1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.310 4.498 -0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.649 3.798 -1.660 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.837 2.545 0.790 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.585 5.917 -0.247 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.505 6.527 1.133 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.015 3.342 2.555 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.309 5.077 2.711 1.00 0.00 H new ATOM 332 N ASP A 22 -1.308 -1.414 -0.729 1.00 0.00 N ATOM 333 CA ASP A 22 -0.264 -2.023 0.079 1.00 0.00 C ATOM 334 C ASP A 22 0.744 -2.723 -0.815 1.00 0.00 C ATOM 335 O ASP A 22 1.932 -2.790 -0.501 1.00 0.00 O ATOM 336 CB ASP A 22 -0.860 -3.009 1.084 1.00 0.00 C ATOM 337 CG ASP A 22 -1.927 -2.374 1.955 1.00 0.00 C ATOM 338 OD1 ASP A 22 -1.822 -1.160 2.231 1.00 0.00 O ATOM 339 OD2 ASP A 22 -2.867 -3.091 2.359 1.00 0.00 O ATOM 0 H ASP A 22 -2.228 -1.842 -0.625 1.00 0.00 H new ATOM 0 HA ASP A 22 0.244 -1.236 0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.289 -3.855 0.548 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.065 -3.403 1.717 1.00 0.00 H new ATOM 344 N TYR A 23 0.263 -3.219 -1.947 1.00 0.00 N ATOM 345 CA TYR A 23 1.126 -3.888 -2.908 1.00 0.00 C ATOM 346 C TYR A 23 2.212 -2.928 -3.361 1.00 0.00 C ATOM 347 O TYR A 23 3.348 -3.324 -3.622 1.00 0.00 O ATOM 348 CB TYR A 23 0.316 -4.380 -4.109 1.00 0.00 C ATOM 349 CG TYR A 23 0.744 -5.737 -4.622 1.00 0.00 C ATOM 350 CD1 TYR A 23 2.080 -6.118 -4.618 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.192 -6.641 -5.111 1.00 0.00 C ATOM 352 CE1 TYR A 23 2.472 -7.358 -5.087 1.00 0.00 C ATOM 353 CE2 TYR A 23 0.191 -7.881 -5.583 1.00 0.00 C ATOM 354 CZ TYR A 23 1.524 -8.235 -5.568 1.00 0.00 C ATOM 355 OH TYR A 23 1.909 -9.471 -6.035 1.00 0.00 O ATOM 0 H TYR A 23 -0.718 -3.170 -2.221 1.00 0.00 H new ATOM 0 HA TYR A 23 1.585 -4.755 -2.432 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.737 -4.423 -3.832 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.404 -3.653 -4.916 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.826 -5.433 -4.242 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.237 -6.369 -5.122 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.515 -7.638 -5.076 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.549 -8.570 -5.962 1.00 0.00 H new ATOM 0 HH TYR A 23 1.120 -9.967 -6.337 1.00 0.00 H new ATOM 365 N LEU A 24 1.848 -1.654 -3.425 1.00 0.00 N ATOM 366 CA LEU A 24 2.778 -0.612 -3.815 1.00 0.00 C ATOM 367 C LEU A 24 3.710 -0.279 -2.657 1.00 0.00 C ATOM 368 O LEU A 24 4.852 0.130 -2.860 1.00 0.00 O ATOM 369 CB LEU A 24 2.023 0.642 -4.263 1.00 0.00 C ATOM 370 CG LEU A 24 2.719 1.462 -5.351 1.00 0.00 C ATOM 371 CD1 LEU A 24 2.782 0.676 -6.652 1.00 0.00 C ATOM 372 CD2 LEU A 24 1.999 2.785 -5.561 1.00 0.00 C ATOM 0 H LEU A 24 0.909 -1.320 -3.210 1.00 0.00 H new ATOM 0 HA LEU A 24 3.373 -0.975 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.039 0.345 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.862 1.281 -3.395 1.00 0.00 H new ATOM 0 HG LEU A 24 3.738 1.672 -5.027 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.280 1.274 -7.415 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.340 -0.247 -6.493 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.771 0.436 -6.982 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.507 3.356 -6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.970 2.595 -5.865 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.004 3.354 -4.631 1.00 0.00 H new ATOM 384 N ARG A 25 3.210 -0.470 -1.440 1.00 0.00 N ATOM 385 CA ARG A 25 3.992 -0.202 -0.244 1.00 0.00 C ATOM 386 C ARG A 25 5.026 -1.298 -0.019 1.00 0.00 C ATOM 387 O ARG A 25 6.085 -1.061 0.562 1.00 0.00 O ATOM 388 CB ARG A 25 3.078 -0.085 0.978 1.00 0.00 C ATOM 389 CG ARG A 25 2.471 1.298 1.153 1.00 0.00 C ATOM 390 CD ARG A 25 3.518 2.316 1.577 1.00 0.00 C ATOM 391 NE ARG A 25 3.103 3.684 1.277 1.00 0.00 N ATOM 392 CZ ARG A 25 3.046 4.187 0.045 1.00 0.00 C ATOM 393 NH1 ARG A 25 3.373 3.439 -1.001 1.00 0.00 N ATOM 394 NH2 ARG A 25 2.657 5.442 -0.141 1.00 0.00 N ATOM 0 H ARG A 25 2.265 -0.810 -1.259 1.00 0.00 H new ATOM 0 HA ARG A 25 4.514 0.744 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.275 -0.817 0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.647 -0.339 1.873 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.011 1.616 0.217 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.678 1.257 1.900 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.705 2.220 2.647 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.458 2.102 1.069 1.00 0.00 H new ATOM 0 HE ARG A 25 2.842 4.289 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.670 2.473 -0.864 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.327 3.830 -1.942 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.402 6.021 0.659 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.613 5.828 -1.084 1.00 0.00 H new ATOM 408 N GLN A 26 4.709 -2.498 -0.486 1.00 0.00 N ATOM 409 CA GLN A 26 5.601 -3.637 -0.345 1.00 0.00 C ATOM 410 C GLN A 26 6.376 -3.896 -1.632 1.00 0.00 C ATOM 411 O GLN A 26 7.392 -4.592 -1.625 1.00 0.00 O ATOM 412 CB GLN A 26 4.812 -4.886 0.053 1.00 0.00 C ATOM 413 CG GLN A 26 4.409 -4.909 1.519 1.00 0.00 C ATOM 414 CD GLN A 26 5.590 -4.721 2.450 1.00 0.00 C ATOM 415 OE1 GLN A 26 6.601 -5.415 2.338 1.00 0.00 O ATOM 416 NE2 GLN A 26 5.467 -3.780 3.378 1.00 0.00 N ATOM 0 H GLN A 26 3.835 -2.707 -0.968 1.00 0.00 H new ATOM 0 HA GLN A 26 6.318 -3.403 0.442 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.915 -4.951 -0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.412 -5.769 -0.164 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.677 -4.123 1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.921 -5.858 1.743 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.611 -3.228 3.435 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.229 -3.609 4.035 1.00 0.00 H new ATOM 425 N ILE A 27 5.897 -3.329 -2.738 1.00 0.00 N ATOM 426 CA ILE A 27 6.556 -3.500 -4.029 1.00 0.00 C ATOM 427 C ILE A 27 8.053 -3.231 -3.909 1.00 0.00 C ATOM 428 O ILE A 27 8.877 -3.953 -4.471 1.00 0.00 O ATOM 429 CB ILE A 27 5.932 -2.571 -5.100 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.795 -3.313 -6.430 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.747 -1.293 -5.284 1.00 0.00 C ATOM 432 CD1 ILE A 27 7.123 -3.703 -7.043 1.00 0.00 C ATOM 0 H ILE A 27 5.058 -2.750 -2.765 1.00 0.00 H new ATOM 0 HA ILE A 27 6.409 -4.533 -4.343 1.00 0.00 H new ATOM 0 HB ILE A 27 4.941 -2.281 -4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.197 -4.211 -6.276 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.250 -2.684 -7.134 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.277 -0.668 -6.043 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.788 -0.749 -4.341 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.758 -1.549 -5.600 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.950 -4.225 -7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 27 7.715 -2.807 -7.229 1.00 0.00 H new ATOM 0 HD13 ILE A 27 7.662 -4.358 -6.358 1.00 0.00 H new ATOM 444 N ASN A 28 8.388 -2.183 -3.167 1.00 0.00 N ATOM 445 CA ASN A 28 9.776 -1.806 -2.960 1.00 0.00 C ATOM 446 C ASN A 28 10.447 -2.729 -1.952 1.00 0.00 C ATOM 447 O ASN A 28 11.653 -2.960 -2.018 1.00 0.00 O ATOM 448 CB ASN A 28 9.873 -0.354 -2.491 1.00 0.00 C ATOM 449 CG ASN A 28 11.097 0.351 -3.041 1.00 0.00 C ATOM 450 OD1 ASN A 28 11.003 1.144 -3.977 1.00 0.00 O ATOM 451 ND2 ASN A 28 12.256 0.064 -2.458 1.00 0.00 N ATOM 0 H ASN A 28 7.713 -1.579 -2.698 1.00 0.00 H new ATOM 0 HA ASN A 28 10.296 -1.903 -3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.977 0.185 -2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 28 9.901 -0.328 -1.402 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.115 0.508 -2.784 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.287 -0.600 -1.684 1.00 0.00 H new ATOM 458 N GLU A 29 9.660 -3.269 -1.021 1.00 0.00 N ATOM 459 CA GLU A 29 10.198 -4.174 -0.020 1.00 0.00 C ATOM 460 C GLU A 29 10.106 -5.618 -0.492 1.00 0.00 C ATOM 461 O GLU A 29 10.053 -6.552 0.307 1.00 0.00 O ATOM 462 CB GLU A 29 9.476 -3.997 1.318 1.00 0.00 C ATOM 463 CG GLU A 29 10.414 -3.919 2.512 1.00 0.00 C ATOM 464 CD GLU A 29 10.903 -2.510 2.778 1.00 0.00 C ATOM 465 OE1 GLU A 29 11.796 -2.042 2.042 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.392 -1.872 3.723 1.00 0.00 O ATOM 0 H GLU A 29 8.658 -3.094 -0.944 1.00 0.00 H new ATOM 0 HA GLU A 29 11.250 -3.929 0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.875 -3.089 1.279 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.787 -4.829 1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.901 -4.295 3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.271 -4.570 2.339 1.00 0.00 H new ATOM 473 N TYR A 30 10.114 -5.777 -1.804 1.00 0.00 N ATOM 474 CA TYR A 30 10.060 -7.078 -2.435 1.00 0.00 C ATOM 475 C TYR A 30 11.200 -7.204 -3.432 1.00 0.00 C ATOM 476 O TYR A 30 11.792 -8.272 -3.591 1.00 0.00 O ATOM 477 CB TYR A 30 8.713 -7.289 -3.131 1.00 0.00 C ATOM 478 CG TYR A 30 8.033 -8.587 -2.754 1.00 0.00 C ATOM 479 CD1 TYR A 30 7.585 -8.807 -1.457 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.839 -9.591 -3.694 1.00 0.00 C ATOM 481 CE1 TYR A 30 6.964 -9.991 -1.108 1.00 0.00 C ATOM 482 CE2 TYR A 30 7.218 -10.778 -3.353 1.00 0.00 C ATOM 483 CZ TYR A 30 6.783 -10.973 -2.057 1.00 0.00 C ATOM 484 OH TYR A 30 6.164 -12.154 -1.714 1.00 0.00 O ATOM 0 H TYR A 30 10.159 -5.000 -2.463 1.00 0.00 H new ATOM 0 HA TYR A 30 10.165 -7.847 -1.670 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.052 -6.458 -2.885 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.864 -7.268 -4.210 1.00 0.00 H new ATOM 0 HD1 TYR A 30 7.725 -8.040 -0.710 1.00 0.00 H new ATOM 0 HD2 TYR A 30 8.179 -9.442 -4.708 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.622 -10.146 -0.095 1.00 0.00 H new ATOM 0 HE2 TYR A 30 7.074 -11.548 -4.096 1.00 0.00 H new ATOM 0 HH TYR A 30 6.115 -12.738 -2.500 1.00 0.00 H new ATOM 494 N PHE A 31 11.513 -6.092 -4.084 1.00 0.00 N ATOM 495 CA PHE A 31 12.590 -6.047 -5.050 1.00 0.00 C ATOM 496 C PHE A 31 13.899 -5.652 -4.372 1.00 0.00 C ATOM 497 O PHE A 31 14.979 -5.889 -4.908 1.00 0.00 O ATOM 498 CB PHE A 31 12.261 -5.059 -6.171 1.00 0.00 C ATOM 499 CG PHE A 31 11.273 -5.591 -7.169 1.00 0.00 C ATOM 500 CD1 PHE A 31 9.975 -5.891 -6.786 1.00 0.00 C ATOM 501 CD2 PHE A 31 11.642 -5.790 -8.491 1.00 0.00 C ATOM 502 CE1 PHE A 31 9.063 -6.379 -7.702 1.00 0.00 C ATOM 503 CE2 PHE A 31 10.733 -6.279 -9.410 1.00 0.00 C ATOM 504 CZ PHE A 31 9.443 -6.574 -9.017 1.00 0.00 C ATOM 0 H PHE A 31 11.028 -5.204 -3.956 1.00 0.00 H new ATOM 0 HA PHE A 31 12.705 -7.041 -5.481 1.00 0.00 H new ATOM 0 HB2 PHE A 31 11.865 -4.143 -5.732 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.181 -4.791 -6.690 1.00 0.00 H new ATOM 0 HD1 PHE A 31 9.673 -5.742 -5.760 1.00 0.00 H new ATOM 0 HD2 PHE A 31 12.649 -5.561 -8.805 1.00 0.00 H new ATOM 0 HE1 PHE A 31 8.054 -6.608 -7.391 1.00 0.00 H new ATOM 0 HE2 PHE A 31 11.032 -6.430 -10.437 1.00 0.00 H new ATOM 0 HZ PHE A 31 8.732 -6.956 -9.735 1.00 0.00 H new ATOM 514 N ALA A 32 13.797 -5.052 -3.184 1.00 0.00 N ATOM 515 CA ALA A 32 14.978 -4.631 -2.443 1.00 0.00 C ATOM 516 C ALA A 32 15.859 -5.826 -2.089 1.00 0.00 C ATOM 517 O ALA A 32 17.079 -5.703 -1.991 1.00 0.00 O ATOM 518 CB ALA A 32 14.571 -3.884 -1.183 1.00 0.00 C ATOM 0 H ALA A 32 12.911 -4.849 -2.720 1.00 0.00 H new ATOM 0 HA ALA A 32 15.556 -3.961 -3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.464 -3.575 -0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.988 -3.004 -1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.969 -4.537 -0.551 1.00 0.00 H new ATOM 524 N ILE A 33 15.227 -6.979 -1.894 1.00 0.00 N ATOM 525 CA ILE A 33 15.944 -8.195 -1.544 1.00 0.00 C ATOM 526 C ILE A 33 16.502 -8.893 -2.781 1.00 0.00 C ATOM 527 O ILE A 33 17.712 -9.082 -2.905 1.00 0.00 O ATOM 528 CB ILE A 33 15.037 -9.179 -0.779 1.00 0.00 C ATOM 529 CG1 ILE A 33 14.335 -8.468 0.380 1.00 0.00 C ATOM 530 CG2 ILE A 33 15.847 -10.362 -0.271 1.00 0.00 C ATOM 531 CD1 ILE A 33 12.872 -8.829 0.513 1.00 0.00 C ATOM 0 H ILE A 33 14.217 -7.094 -1.973 1.00 0.00 H new ATOM 0 HA ILE A 33 16.772 -7.895 -0.902 1.00 0.00 H new ATOM 0 HB ILE A 33 14.276 -9.553 -1.463 1.00 0.00 H new ATOM 0 HG12 ILE A 33 14.848 -8.714 1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.424 -7.390 0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 33 15.192 -11.047 0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.301 -10.881 -1.115 1.00 0.00 H new ATOM 0 HG23 ILE A 33 16.629 -10.006 0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.439 -8.288 1.355 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.346 -8.558 -0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.776 -9.901 0.683 1.00 0.00 H new ATOM 543 N ILE A 34 15.612 -9.282 -3.688 1.00 0.00 N ATOM 544 CA ILE A 34 16.007 -9.967 -4.905 1.00 0.00 C ATOM 545 C ILE A 34 16.921 -9.107 -5.775 1.00 0.00 C ATOM 546 O ILE A 34 17.602 -9.619 -6.664 1.00 0.00 O ATOM 547 CB ILE A 34 14.772 -10.379 -5.723 1.00 0.00 C ATOM 548 CG1 ILE A 34 13.770 -9.225 -5.806 1.00 0.00 C ATOM 549 CG2 ILE A 34 14.121 -11.612 -5.115 1.00 0.00 C ATOM 550 CD1 ILE A 34 13.153 -9.057 -7.178 1.00 0.00 C ATOM 0 H ILE A 34 14.607 -9.131 -3.598 1.00 0.00 H new ATOM 0 HA ILE A 34 16.559 -10.856 -4.600 1.00 0.00 H new ATOM 0 HB ILE A 34 15.094 -10.623 -6.735 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.976 -9.391 -5.077 1.00 0.00 H new ATOM 0 HG13 ILE A 34 14.271 -8.298 -5.526 1.00 0.00 H new ATOM 0 HG21 ILE A 34 13.248 -11.891 -5.705 1.00 0.00 H new ATOM 0 HG22 ILE A 34 14.835 -12.436 -5.111 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.813 -11.394 -4.092 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.453 -8.221 -7.162 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.938 -8.860 -7.908 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.623 -9.969 -7.453 1.00 0.00 H new ATOM 562 N GLY A 35 16.933 -7.804 -5.519 1.00 0.00 N ATOM 563 CA GLY A 35 17.771 -6.907 -6.294 1.00 0.00 C ATOM 564 C GLY A 35 17.162 -5.527 -6.436 1.00 0.00 C ATOM 565 O GLY A 35 16.528 -5.223 -7.446 1.00 0.00 O ATOM 0 H GLY A 35 16.379 -7.353 -4.791 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.747 -6.823 -5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 35 17.936 -7.332 -7.284 1.00 0.00 H new ATOM 569 N ARG A 36 17.351 -4.692 -5.420 1.00 0.00 N ATOM 570 CA ARG A 36 16.811 -3.336 -5.429 1.00 0.00 C ATOM 571 C ARG A 36 17.196 -2.595 -6.711 1.00 0.00 C ATOM 572 O ARG A 36 18.345 -2.660 -7.151 1.00 0.00 O ATOM 573 CB ARG A 36 17.312 -2.559 -4.210 1.00 0.00 C ATOM 574 CG ARG A 36 16.274 -1.618 -3.619 1.00 0.00 C ATOM 575 CD ARG A 36 16.494 -0.186 -4.075 1.00 0.00 C ATOM 576 NE ARG A 36 17.804 0.322 -3.673 1.00 0.00 N ATOM 577 CZ ARG A 36 18.127 1.613 -3.660 1.00 0.00 C ATOM 578 NH1 ARG A 36 17.240 2.531 -4.025 1.00 0.00 N ATOM 579 NH2 ARG A 36 19.340 1.989 -3.281 1.00 0.00 N ATOM 0 H ARG A 36 17.875 -4.930 -4.578 1.00 0.00 H new ATOM 0 HA ARG A 36 15.724 -3.408 -5.389 1.00 0.00 H new ATOM 0 HB2 ARG A 36 17.627 -3.267 -3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 36 18.193 -1.983 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 36 15.277 -1.945 -3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 36 16.317 -1.665 -2.531 1.00 0.00 H new ATOM 0 HD2 ARG A 36 16.402 -0.133 -5.160 1.00 0.00 H new ATOM 0 HD3 ARG A 36 15.714 0.451 -3.657 1.00 0.00 H new ATOM 0 HE ARG A 36 18.513 -0.353 -3.385 1.00 0.00 H new ATOM 0 HH11 ARG A 36 16.305 2.248 -4.318 1.00 0.00 H new ATOM 0 HH12 ARG A 36 17.494 3.519 -4.013 1.00 0.00 H new ATOM 0 HH21 ARG A 36 20.026 1.289 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 36 19.587 2.978 -3.271 1.00 0.00 H new ATOM 593 N PRO A 37 16.240 -1.878 -7.329 1.00 0.00 N ATOM 594 CA PRO A 37 16.494 -1.126 -8.563 1.00 0.00 C ATOM 595 C PRO A 37 17.668 -0.164 -8.423 1.00 0.00 C ATOM 596 O PRO A 37 17.583 0.835 -7.708 1.00 0.00 O ATOM 597 CB PRO A 37 15.193 -0.349 -8.786 1.00 0.00 C ATOM 598 CG PRO A 37 14.152 -1.134 -8.065 1.00 0.00 C ATOM 599 CD PRO A 37 14.843 -1.741 -6.878 1.00 0.00 C ATOM 0 HA PRO A 37 16.759 -1.784 -9.391 1.00 0.00 H new ATOM 0 HB2 PRO A 37 15.266 0.665 -8.394 1.00 0.00 H new ATOM 0 HB3 PRO A 37 14.960 -0.264 -9.847 1.00 0.00 H new ATOM 0 HG2 PRO A 37 13.327 -0.494 -7.752 1.00 0.00 H new ATOM 0 HG3 PRO A 37 13.730 -1.906 -8.708 1.00 0.00 H new ATOM 0 HD2 PRO A 37 14.766 -1.102 -5.998 1.00 0.00 H new ATOM 0 HD3 PRO A 37 14.411 -2.705 -6.611 1.00 0.00 H new ATOM 607 N ARG A 38 18.763 -0.470 -9.109 1.00 0.00 N ATOM 608 CA ARG A 38 19.956 0.369 -9.061 1.00 0.00 C ATOM 609 C ARG A 38 21.038 -0.174 -9.990 1.00 0.00 C ATOM 610 O ARG A 38 21.156 -1.385 -10.181 1.00 0.00 O ATOM 611 CB ARG A 38 20.488 0.454 -7.630 1.00 0.00 C ATOM 612 CG ARG A 38 20.954 -0.882 -7.074 1.00 0.00 C ATOM 613 CD ARG A 38 22.165 -0.717 -6.168 1.00 0.00 C ATOM 614 NE ARG A 38 23.141 -1.788 -6.355 1.00 0.00 N ATOM 615 CZ ARG A 38 23.016 -3.005 -5.830 1.00 0.00 C ATOM 616 NH1 ARG A 38 21.961 -3.308 -5.085 1.00 0.00 N ATOM 617 NH2 ARG A 38 23.949 -3.921 -6.051 1.00 0.00 N ATOM 0 H ARG A 38 18.850 -1.293 -9.705 1.00 0.00 H new ATOM 0 HA ARG A 38 19.682 1.369 -9.397 1.00 0.00 H new ATOM 0 HB2 ARG A 38 21.318 1.160 -7.601 1.00 0.00 H new ATOM 0 HB3 ARG A 38 19.707 0.854 -6.984 1.00 0.00 H new ATOM 0 HG2 ARG A 38 20.142 -1.348 -6.516 1.00 0.00 H new ATOM 0 HG3 ARG A 38 21.202 -1.553 -7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 38 22.639 0.244 -6.368 1.00 0.00 H new ATOM 0 HD3 ARG A 38 21.840 -0.701 -5.128 1.00 0.00 H new ATOM 0 HE ARG A 38 23.967 -1.592 -6.921 1.00 0.00 H new ATOM 0 HH11 ARG A 38 21.241 -2.607 -4.912 1.00 0.00 H new ATOM 0 HH12 ARG A 38 21.870 -4.242 -4.685 1.00 0.00 H new ATOM 0 HH21 ARG A 38 24.762 -3.693 -6.623 1.00 0.00 H new ATOM 0 HH22 ARG A 38 23.854 -4.854 -5.649 1.00 0.00 H new ATOM 631 N PHE A 39 21.826 0.730 -10.561 1.00 0.00 N ATOM 632 CA PHE A 39 22.900 0.343 -11.470 1.00 0.00 C ATOM 633 C PHE A 39 24.143 1.193 -11.235 1.00 0.00 C ATOM 634 O PHE A 39 24.264 2.296 -11.769 1.00 0.00 O ATOM 635 CB PHE A 39 22.439 0.481 -12.923 1.00 0.00 C ATOM 636 CG PHE A 39 21.732 1.775 -13.208 1.00 0.00 C ATOM 637 CD1 PHE A 39 20.418 1.964 -12.812 1.00 0.00 C ATOM 638 CD2 PHE A 39 22.383 2.803 -13.872 1.00 0.00 C ATOM 639 CE1 PHE A 39 19.766 3.154 -13.072 1.00 0.00 C ATOM 640 CE2 PHE A 39 21.735 3.995 -14.135 1.00 0.00 C ATOM 641 CZ PHE A 39 20.425 4.171 -13.735 1.00 0.00 C ATOM 0 H PHE A 39 21.742 1.735 -10.411 1.00 0.00 H new ATOM 0 HA PHE A 39 23.153 -0.699 -11.274 1.00 0.00 H new ATOM 0 HB2 PHE A 39 23.305 0.397 -13.580 1.00 0.00 H new ATOM 0 HB3 PHE A 39 21.774 -0.348 -13.165 1.00 0.00 H new ATOM 0 HD1 PHE A 39 19.897 1.172 -12.294 1.00 0.00 H new ATOM 0 HD2 PHE A 39 23.408 2.671 -14.187 1.00 0.00 H new ATOM 0 HE1 PHE A 39 18.742 3.289 -12.757 1.00 0.00 H new ATOM 0 HE2 PHE A 39 22.253 4.789 -14.653 1.00 0.00 H new ATOM 0 HZ PHE A 39 19.917 5.102 -13.940 1.00 0.00 H new HETATM 651 N NH2 A 40 25.070 0.679 -10.435 1.00 0.00 N TER 654 NH2 A 40