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= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot -54:sc= 0.168 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 X(o=0,f=-0.29) USER MOD Single : A 28 ASN : amide:sc= -1.18 K(o=-1.2,f=-0.42) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 11.235 -11.549 -19.496 1.00 0.00 N ATOM 2 CA PRO A 1 9.984 -10.947 -18.982 1.00 0.00 C ATOM 3 C PRO A 1 9.820 -9.503 -19.452 1.00 0.00 C ATOM 4 O PRO A 1 10.140 -8.563 -18.724 1.00 0.00 O ATOM 5 CB PRO A 1 10.049 -11.012 -17.461 1.00 0.00 C ATOM 6 CG PRO A 1 11.478 -11.338 -17.164 1.00 0.00 C ATOM 7 CD PRO A 1 12.018 -12.080 -18.368 1.00 0.00 C ATOM 0 H2 PRO A 1 11.779 -10.850 -20.003 1.00 0.00 H new ATOM 0 H3 PRO A 1 11.020 -12.296 -20.156 1.00 0.00 H new ATOM 0 HA PRO A 1 9.122 -11.495 -19.361 1.00 0.00 H new ATOM 0 HB2 PRO A 1 9.755 -10.064 -17.010 1.00 0.00 H new ATOM 0 HB3 PRO A 1 9.377 -11.774 -17.067 1.00 0.00 H new ATOM 0 HG2 PRO A 1 12.052 -10.429 -16.981 1.00 0.00 H new ATOM 0 HG3 PRO A 1 11.556 -11.951 -16.266 1.00 0.00 H new ATOM 0 HD2 PRO A 1 13.084 -11.899 -18.503 1.00 0.00 H new ATOM 0 HD3 PRO A 1 11.888 -13.157 -18.264 1.00 0.00 H new ATOM 15 N ASP A 2 9.320 -9.335 -20.672 1.00 0.00 N ATOM 16 CA ASP A 2 9.114 -8.007 -21.236 1.00 0.00 C ATOM 17 C ASP A 2 7.662 -7.564 -21.078 1.00 0.00 C ATOM 18 O ASP A 2 7.153 -6.777 -21.877 1.00 0.00 O ATOM 19 CB ASP A 2 9.504 -7.993 -22.714 1.00 0.00 C ATOM 20 CG ASP A 2 8.697 -8.978 -23.537 1.00 0.00 C ATOM 21 OD1 ASP A 2 8.790 -10.193 -23.267 1.00 0.00 O ATOM 22 OD2 ASP A 2 7.970 -8.533 -24.450 1.00 0.00 O ATOM 0 H ASP A 2 9.050 -10.102 -21.288 1.00 0.00 H new ATOM 0 HA ASP A 2 9.748 -7.308 -20.691 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.363 -6.989 -23.114 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.564 -8.228 -22.809 1.00 0.00 H new ATOM 27 N LYS A 3 7.000 -8.073 -20.043 1.00 0.00 N ATOM 28 CA LYS A 3 5.609 -7.730 -19.782 1.00 0.00 C ATOM 29 C LYS A 3 5.472 -6.260 -19.395 1.00 0.00 C ATOM 30 O LYS A 3 6.450 -5.512 -19.407 1.00 0.00 O ATOM 31 CB LYS A 3 5.045 -8.617 -18.670 1.00 0.00 C ATOM 32 CG LYS A 3 4.353 -9.870 -19.184 1.00 0.00 C ATOM 33 CD LYS A 3 4.042 -10.838 -18.052 1.00 0.00 C ATOM 34 CE LYS A 3 2.719 -11.556 -18.277 1.00 0.00 C ATOM 35 NZ LYS A 3 2.890 -13.034 -18.317 1.00 0.00 N ATOM 0 H LYS A 3 7.406 -8.725 -19.372 1.00 0.00 H new ATOM 0 HA LYS A 3 5.041 -7.899 -20.697 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.856 -8.908 -18.002 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.337 -8.037 -18.078 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.429 -9.594 -19.693 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.988 -10.362 -19.921 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.845 -11.571 -17.968 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.006 -10.295 -17.108 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.023 -11.292 -17.481 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.276 -11.216 -19.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.966 -13.486 -18.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.534 -13.288 -19.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.289 -13.362 -17.414 1.00 0.00 H new ATOM 49 N ASP A 4 4.255 -5.854 -19.054 1.00 0.00 N ATOM 50 CA ASP A 4 3.990 -4.474 -18.662 1.00 0.00 C ATOM 51 C ASP A 4 2.563 -4.320 -18.147 1.00 0.00 C ATOM 52 O ASP A 4 2.321 -3.632 -17.154 1.00 0.00 O ATOM 53 CB ASP A 4 4.223 -3.533 -19.845 1.00 0.00 C ATOM 54 CG ASP A 4 5.618 -2.934 -19.840 1.00 0.00 C ATOM 55 OD1 ASP A 4 6.169 -2.722 -18.739 1.00 0.00 O ATOM 56 OD2 ASP A 4 6.157 -2.677 -20.937 1.00 0.00 O ATOM 0 H ASP A 4 3.435 -6.461 -19.041 1.00 0.00 H new ATOM 0 HA ASP A 4 4.677 -4.212 -17.858 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.068 -4.078 -20.776 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.486 -2.731 -19.819 1.00 0.00 H new ATOM 61 N PHE A 5 1.620 -4.965 -18.826 1.00 0.00 N ATOM 62 CA PHE A 5 0.215 -4.902 -18.435 1.00 0.00 C ATOM 63 C PHE A 5 -0.310 -3.470 -18.519 1.00 0.00 C ATOM 64 O PHE A 5 -0.851 -2.936 -17.551 1.00 0.00 O ATOM 65 CB PHE A 5 0.033 -5.453 -17.019 1.00 0.00 C ATOM 66 CG PHE A 5 -1.097 -6.436 -16.900 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.396 -6.057 -17.192 1.00 0.00 C ATOM 68 CD2 PHE A 5 -0.856 -7.741 -16.500 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.437 -6.960 -17.086 1.00 0.00 C ATOM 70 CE2 PHE A 5 -1.891 -8.649 -16.391 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.185 -8.259 -16.685 1.00 0.00 C ATOM 0 H PHE A 5 1.803 -5.538 -19.650 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.360 -5.516 -19.128 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.958 -5.935 -16.703 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.144 -4.623 -16.335 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.598 -5.044 -17.506 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.153 -8.051 -16.271 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.446 -6.651 -17.316 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.690 -9.662 -16.077 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.996 -8.967 -16.602 1.00 0.00 H new ATOM 81 N ILE A 6 -0.146 -2.855 -19.685 1.00 0.00 N ATOM 82 CA ILE A 6 -0.606 -1.486 -19.896 1.00 0.00 C ATOM 83 C ILE A 6 -1.933 -1.462 -20.650 1.00 0.00 C ATOM 84 O ILE A 6 -2.141 -0.637 -21.539 1.00 0.00 O ATOM 85 CB ILE A 6 0.440 -0.656 -20.672 1.00 0.00 C ATOM 86 CG1 ILE A 6 0.011 0.813 -20.741 1.00 0.00 C ATOM 87 CG2 ILE A 6 0.648 -1.227 -22.069 1.00 0.00 C ATOM 88 CD1 ILE A 6 0.885 1.737 -19.919 1.00 0.00 C ATOM 0 H ILE A 6 0.301 -3.281 -20.497 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.748 -1.041 -18.911 1.00 0.00 H new ATOM 0 HB ILE A 6 1.390 -0.710 -20.140 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.028 1.140 -21.781 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.020 0.899 -20.397 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.388 -0.629 -22.600 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.000 -2.256 -21.993 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.295 -1.206 -22.615 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.523 2.761 -20.015 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.849 1.436 -18.872 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.913 1.680 -20.278 1.00 0.00 H new ATOM 100 N VAL A 7 -2.829 -2.375 -20.287 1.00 0.00 N ATOM 101 CA VAL A 7 -4.132 -2.462 -20.925 1.00 0.00 C ATOM 102 C VAL A 7 -5.154 -1.576 -20.212 1.00 0.00 C ATOM 103 O VAL A 7 -6.259 -2.014 -19.890 1.00 0.00 O ATOM 104 CB VAL A 7 -4.644 -3.917 -20.960 1.00 0.00 C ATOM 105 CG1 VAL A 7 -4.789 -4.472 -19.551 1.00 0.00 C ATOM 106 CG2 VAL A 7 -5.961 -4.008 -21.719 1.00 0.00 C ATOM 0 H VAL A 7 -2.673 -3.065 -19.552 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.012 -2.109 -21.949 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.908 -4.524 -21.487 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.151 -5.499 -19.600 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.821 -4.452 -19.051 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.499 -3.863 -18.991 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.303 -5.043 -21.731 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.708 -3.384 -21.228 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.816 -3.662 -22.742 1.00 0.00 H new ATOM 116 N ASN A 8 -4.777 -0.325 -19.970 1.00 0.00 N ATOM 117 CA ASN A 8 -5.657 0.624 -19.297 1.00 0.00 C ATOM 118 C ASN A 8 -6.027 0.135 -17.897 1.00 0.00 C ATOM 119 O ASN A 8 -7.204 0.085 -17.537 1.00 0.00 O ATOM 120 CB ASN A 8 -6.924 0.847 -20.125 1.00 0.00 C ATOM 121 CG ASN A 8 -6.638 1.530 -21.448 1.00 0.00 C ATOM 122 OD1 ASN A 8 -6.630 2.757 -21.537 1.00 0.00 O ATOM 123 ND2 ASN A 8 -6.401 0.735 -22.485 1.00 0.00 N ATOM 0 H ASN A 8 -3.867 0.056 -20.230 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.122 1.569 -19.198 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.406 -0.113 -20.312 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.627 1.451 -19.552 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.202 1.137 -23.401 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -6.418 -0.278 -22.365 1.00 0.00 H new ATOM 130 N PRO A 9 -5.022 -0.231 -17.080 1.00 0.00 N ATOM 131 CA PRO A 9 -5.250 -0.711 -15.715 1.00 0.00 C ATOM 132 C PRO A 9 -5.559 0.424 -14.748 1.00 0.00 C ATOM 133 O PRO A 9 -4.775 0.718 -13.845 1.00 0.00 O ATOM 134 CB PRO A 9 -3.924 -1.378 -15.358 1.00 0.00 C ATOM 135 CG PRO A 9 -2.906 -0.622 -16.142 1.00 0.00 C ATOM 136 CD PRO A 9 -3.585 -0.202 -17.419 1.00 0.00 C ATOM 0 HA PRO A 9 -6.110 -1.377 -15.649 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.725 -1.320 -14.288 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.926 -2.435 -15.625 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.552 0.246 -15.586 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.035 -1.243 -16.350 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.268 0.793 -17.732 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.353 -0.883 -18.238 1.00 0.00 H new ATOM 144 N SER A 10 -6.709 1.061 -14.943 1.00 0.00 N ATOM 145 CA SER A 10 -7.125 2.163 -14.091 1.00 0.00 C ATOM 146 C SER A 10 -8.628 2.387 -14.198 1.00 0.00 C ATOM 147 O SER A 10 -9.103 3.522 -14.167 1.00 0.00 O ATOM 148 CB SER A 10 -6.375 3.443 -14.465 1.00 0.00 C ATOM 149 OG SER A 10 -6.493 4.419 -13.446 1.00 0.00 O ATOM 0 H SER A 10 -7.369 0.830 -15.686 1.00 0.00 H new ATOM 0 HA SER A 10 -6.884 1.905 -13.060 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.323 3.215 -14.635 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.770 3.840 -15.400 1.00 0.00 H new ATOM 0 HG SER A 10 -7.440 4.567 -13.243 1.00 0.00 H new ATOM 155 N ASP A 11 -9.371 1.294 -14.319 1.00 0.00 N ATOM 156 CA ASP A 11 -10.822 1.362 -14.426 1.00 0.00 C ATOM 157 C ASP A 11 -11.452 0.016 -14.098 1.00 0.00 C ATOM 158 O ASP A 11 -12.487 -0.352 -14.653 1.00 0.00 O ATOM 159 CB ASP A 11 -11.234 1.809 -15.831 1.00 0.00 C ATOM 160 CG ASP A 11 -12.611 2.443 -15.856 1.00 0.00 C ATOM 161 OD1 ASP A 11 -13.543 1.866 -15.257 1.00 0.00 O ATOM 162 OD2 ASP A 11 -12.757 3.519 -16.475 1.00 0.00 O ATOM 0 H ASP A 11 -8.991 0.348 -14.345 1.00 0.00 H new ATOM 0 HA ASP A 11 -11.181 2.096 -13.704 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.502 2.521 -16.212 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -11.221 0.949 -16.501 1.00 0.00 H new ATOM 167 N LEU A 12 -10.821 -0.708 -13.185 1.00 0.00 N ATOM 168 CA LEU A 12 -11.314 -2.016 -12.766 1.00 0.00 C ATOM 169 C LEU A 12 -10.989 -2.271 -11.301 1.00 0.00 C ATOM 170 O LEU A 12 -10.701 -3.401 -10.902 1.00 0.00 O ATOM 171 CB LEU A 12 -10.712 -3.121 -13.637 1.00 0.00 C ATOM 172 CG LEU A 12 -10.577 -2.777 -15.122 1.00 0.00 C ATOM 173 CD1 LEU A 12 -9.634 -3.752 -15.810 1.00 0.00 C ATOM 174 CD2 LEU A 12 -11.940 -2.785 -15.796 1.00 0.00 C ATOM 0 H LEU A 12 -9.964 -0.412 -12.718 1.00 0.00 H new ATOM 0 HA LEU A 12 -12.397 -2.024 -12.888 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.726 -3.372 -13.247 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -11.330 -4.014 -13.542 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.157 -1.775 -15.208 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.549 -3.493 -16.865 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.651 -3.698 -15.343 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.025 -4.765 -15.715 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.825 -2.538 -16.852 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.387 -3.775 -15.701 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.586 -2.048 -15.319 1.00 0.00 H new ATOM 186 N VAL A 13 -11.035 -1.212 -10.504 1.00 0.00 N ATOM 187 CA VAL A 13 -10.743 -1.308 -9.083 1.00 0.00 C ATOM 188 C VAL A 13 -10.933 0.041 -8.386 1.00 0.00 C ATOM 189 O VAL A 13 -10.002 0.585 -7.792 1.00 0.00 O ATOM 190 CB VAL A 13 -9.307 -1.812 -8.853 1.00 0.00 C ATOM 191 CG1 VAL A 13 -8.286 -0.792 -9.335 1.00 0.00 C ATOM 192 CG2 VAL A 13 -9.085 -2.157 -7.388 1.00 0.00 C ATOM 0 H VAL A 13 -11.273 -0.272 -10.821 1.00 0.00 H new ATOM 0 HA VAL A 13 -11.444 -2.023 -8.653 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.170 -2.721 -9.439 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.280 -1.174 -9.160 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.426 -0.613 -10.401 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.419 0.142 -8.789 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.064 -2.511 -7.248 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.248 -1.270 -6.776 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.784 -2.938 -7.088 1.00 0.00 H new ATOM 202 N LEU A 14 -12.148 0.575 -8.465 1.00 0.00 N ATOM 203 CA LEU A 14 -12.463 1.851 -7.851 1.00 0.00 C ATOM 204 C LEU A 14 -13.469 1.681 -6.718 1.00 0.00 C ATOM 205 O LEU A 14 -14.603 2.155 -6.802 1.00 0.00 O ATOM 206 CB LEU A 14 -13.008 2.826 -8.899 1.00 0.00 C ATOM 207 CG LEU A 14 -11.954 3.712 -9.567 1.00 0.00 C ATOM 208 CD1 LEU A 14 -12.351 4.021 -11.001 1.00 0.00 C ATOM 209 CD2 LEU A 14 -11.761 4.996 -8.776 1.00 0.00 C ATOM 0 H LEU A 14 -12.931 0.138 -8.952 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.544 2.259 -7.431 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.524 2.255 -9.671 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.752 3.466 -8.426 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.007 3.172 -9.582 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.591 4.652 -11.461 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -12.439 3.091 -11.563 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.308 4.542 -11.009 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.008 5.615 -9.265 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.704 5.540 -8.730 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.432 4.755 -7.765 1.00 0.00 H new ATOM 221 N ASP A 15 -13.047 1.003 -5.658 1.00 0.00 N ATOM 222 CA ASP A 15 -13.907 0.771 -4.506 1.00 0.00 C ATOM 223 C ASP A 15 -13.089 0.324 -3.298 1.00 0.00 C ATOM 224 O ASP A 15 -13.019 1.027 -2.290 1.00 0.00 O ATOM 225 CB ASP A 15 -14.971 -0.276 -4.838 1.00 0.00 C ATOM 226 CG ASP A 15 -16.357 0.147 -4.392 1.00 0.00 C ATOM 227 OD1 ASP A 15 -16.810 1.233 -4.814 1.00 0.00 O ATOM 228 OD2 ASP A 15 -16.988 -0.605 -3.621 1.00 0.00 O ATOM 0 H ASP A 15 -12.112 0.604 -5.573 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.401 1.710 -4.258 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.977 -0.455 -5.913 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -14.710 -1.220 -4.359 1.00 0.00 H new ATOM 233 N ASN A 16 -12.474 -0.849 -3.406 1.00 0.00 N ATOM 234 CA ASN A 16 -11.662 -1.389 -2.321 1.00 0.00 C ATOM 235 C ASN A 16 -10.176 -1.285 -2.651 1.00 0.00 C ATOM 236 O ASN A 16 -9.550 -2.268 -3.050 1.00 0.00 O ATOM 237 CB ASN A 16 -12.038 -2.847 -2.051 1.00 0.00 C ATOM 238 CG ASN A 16 -13.052 -2.985 -0.933 1.00 0.00 C ATOM 239 OD1 ASN A 16 -14.257 -2.863 -1.152 1.00 0.00 O ATOM 240 ND2 ASN A 16 -12.567 -3.241 0.278 1.00 0.00 N ATOM 0 H ASN A 16 -12.522 -1.444 -4.233 1.00 0.00 H new ATOM 0 HA ASN A 16 -11.858 -0.800 -1.425 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -12.443 -3.290 -2.961 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.140 -3.409 -1.795 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -13.201 -3.344 1.070 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.561 -3.334 0.415 1.00 0.00 H new ATOM 247 N LYS A 17 -9.619 -0.090 -2.486 1.00 0.00 N ATOM 248 CA LYS A 17 -8.213 0.142 -2.768 1.00 0.00 C ATOM 249 C LYS A 17 -7.370 0.025 -1.503 1.00 0.00 C ATOM 250 O LYS A 17 -6.412 0.774 -1.312 1.00 0.00 O ATOM 251 CB LYS A 17 -8.019 1.522 -3.402 1.00 0.00 C ATOM 252 CG LYS A 17 -8.477 2.670 -2.516 1.00 0.00 C ATOM 253 CD LYS A 17 -8.298 4.012 -3.206 1.00 0.00 C ATOM 254 CE LYS A 17 -9.465 4.946 -2.925 1.00 0.00 C ATOM 255 NZ LYS A 17 -9.108 5.998 -1.934 1.00 0.00 N ATOM 0 H LYS A 17 -10.124 0.733 -2.157 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.881 -0.623 -3.470 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.964 1.657 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.567 1.560 -4.344 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.526 2.532 -2.253 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.911 2.660 -1.585 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.371 4.475 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.204 3.859 -4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -9.785 5.417 -3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -10.311 4.368 -2.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.930 6.614 -1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.827 5.550 -1.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.318 6.566 -2.300 1.00 0.00 H new ATOM 269 N ALA A 18 -7.732 -0.919 -0.644 1.00 0.00 N ATOM 270 CA ALA A 18 -7.009 -1.136 0.600 1.00 0.00 C ATOM 271 C ALA A 18 -5.696 -1.867 0.344 1.00 0.00 C ATOM 272 O ALA A 18 -4.617 -1.283 0.453 1.00 0.00 O ATOM 273 CB ALA A 18 -7.869 -1.913 1.585 1.00 0.00 C ATOM 0 H ALA A 18 -8.523 -1.547 -0.787 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.777 -0.163 1.034 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.314 -2.067 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.778 -1.350 1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.132 -2.879 1.155 1.00 0.00 H new ATOM 279 N ALA A 19 -5.795 -3.146 0.000 1.00 0.00 N ATOM 280 CA ALA A 19 -4.618 -3.954 -0.274 1.00 0.00 C ATOM 281 C ALA A 19 -3.999 -3.579 -1.614 1.00 0.00 C ATOM 282 O ALA A 19 -2.788 -3.700 -1.803 1.00 0.00 O ATOM 283 CB ALA A 19 -4.971 -5.433 -0.245 1.00 0.00 C ATOM 0 H ALA A 19 -6.680 -3.644 -0.095 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.882 -3.756 0.505 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.079 -6.024 -0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.360 -5.695 0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.728 -5.641 -1.001 1.00 0.00 H new ATOM 289 N LEU A 20 -4.833 -3.113 -2.540 1.00 0.00 N ATOM 290 CA LEU A 20 -4.356 -2.711 -3.858 1.00 0.00 C ATOM 291 C LEU A 20 -3.229 -1.696 -3.726 1.00 0.00 C ATOM 292 O LEU A 20 -2.298 -1.673 -4.530 1.00 0.00 O ATOM 293 CB LEU A 20 -5.502 -2.123 -4.684 1.00 0.00 C ATOM 294 CG LEU A 20 -6.205 -3.113 -5.614 1.00 0.00 C ATOM 295 CD1 LEU A 20 -5.251 -3.600 -6.692 1.00 0.00 C ATOM 296 CD2 LEU A 20 -6.761 -4.285 -4.819 1.00 0.00 C ATOM 0 H LEU A 20 -5.838 -3.005 -2.402 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.974 -3.593 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.241 -1.701 -4.003 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.113 -1.299 -5.283 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.037 -2.602 -6.099 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.768 -4.304 -7.345 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.901 -2.751 -7.279 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.399 -4.096 -6.227 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.258 -4.980 -5.495 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.946 -4.797 -4.307 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.478 -3.919 -4.084 1.00 0.00 H new ATOM 308 N ARG A 21 -3.320 -0.862 -2.694 1.00 0.00 N ATOM 309 CA ARG A 21 -2.310 0.147 -2.441 1.00 0.00 C ATOM 310 C ARG A 21 -1.146 -0.449 -1.666 1.00 0.00 C ATOM 311 O ARG A 21 0.001 -0.035 -1.827 1.00 0.00 O ATOM 312 CB ARG A 21 -2.908 1.328 -1.674 1.00 0.00 C ATOM 313 CG ARG A 21 -2.375 2.679 -2.125 1.00 0.00 C ATOM 314 CD ARG A 21 -3.395 3.433 -2.965 1.00 0.00 C ATOM 315 NE ARG A 21 -3.057 3.413 -4.386 1.00 0.00 N ATOM 316 CZ ARG A 21 -2.148 4.210 -4.944 1.00 0.00 C ATOM 317 NH1 ARG A 21 -1.477 5.084 -4.203 1.00 0.00 N ATOM 318 NH2 ARG A 21 -1.906 4.131 -6.245 1.00 0.00 N ATOM 0 H ARG A 21 -4.087 -0.869 -2.021 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.941 0.509 -3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.991 1.316 -1.792 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.702 1.202 -0.611 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.110 3.276 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.462 2.536 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.381 2.991 -2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.455 4.466 -2.621 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.546 2.749 -4.986 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.657 5.147 -3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.782 5.692 -4.636 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.416 3.460 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.210 4.742 -6.672 1.00 0.00 H new ATOM 332 N ASP A 22 -1.449 -1.435 -0.830 1.00 0.00 N ATOM 333 CA ASP A 22 -0.425 -2.099 -0.039 1.00 0.00 C ATOM 334 C ASP A 22 0.471 -2.933 -0.934 1.00 0.00 C ATOM 335 O ASP A 22 1.664 -3.084 -0.672 1.00 0.00 O ATOM 336 CB ASP A 22 -1.059 -2.970 1.047 1.00 0.00 C ATOM 337 CG ASP A 22 -0.335 -2.857 2.376 1.00 0.00 C ATOM 338 OD1 ASP A 22 0.148 -1.749 2.696 1.00 0.00 O ATOM 339 OD2 ASP A 22 -0.250 -3.873 3.094 1.00 0.00 O ATOM 0 H ASP A 22 -2.394 -1.790 -0.684 1.00 0.00 H new ATOM 0 HA ASP A 22 0.182 -1.336 0.449 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.101 -2.680 1.179 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.056 -4.010 0.722 1.00 0.00 H new ATOM 344 N TYR A 23 -0.105 -3.454 -2.009 1.00 0.00 N ATOM 345 CA TYR A 23 0.652 -4.248 -2.960 1.00 0.00 C ATOM 346 C TYR A 23 1.768 -3.400 -3.545 1.00 0.00 C ATOM 347 O TYR A 23 2.857 -3.892 -3.842 1.00 0.00 O ATOM 348 CB TYR A 23 -0.256 -4.776 -4.072 1.00 0.00 C ATOM 349 CG TYR A 23 0.153 -6.137 -4.593 1.00 0.00 C ATOM 350 CD1 TYR A 23 1.406 -6.338 -5.159 1.00 0.00 C ATOM 351 CD2 TYR A 23 -0.715 -7.218 -4.515 1.00 0.00 C ATOM 352 CE1 TYR A 23 1.781 -7.581 -5.635 1.00 0.00 C ATOM 353 CE2 TYR A 23 -0.344 -8.464 -4.987 1.00 0.00 C ATOM 354 CZ TYR A 23 0.903 -8.639 -5.546 1.00 0.00 C ATOM 355 OH TYR A 23 1.274 -9.878 -6.018 1.00 0.00 O ATOM 0 H TYR A 23 -1.092 -3.340 -2.242 1.00 0.00 H new ATOM 0 HA TYR A 23 1.081 -5.107 -2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.279 -4.831 -3.699 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.256 -4.065 -4.898 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.097 -5.511 -5.228 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.694 -7.084 -4.079 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.757 -7.722 -6.074 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.029 -9.296 -4.918 1.00 0.00 H new ATOM 0 HH TYR A 23 0.541 -10.514 -5.879 1.00 0.00 H new ATOM 365 N LEU A 24 1.489 -2.110 -3.673 1.00 0.00 N ATOM 366 CA LEU A 24 2.462 -1.166 -4.188 1.00 0.00 C ATOM 367 C LEU A 24 3.485 -0.837 -3.110 1.00 0.00 C ATOM 368 O LEU A 24 4.641 -0.532 -3.405 1.00 0.00 O ATOM 369 CB LEU A 24 1.772 0.111 -4.672 1.00 0.00 C ATOM 370 CG LEU A 24 1.488 0.165 -6.174 1.00 0.00 C ATOM 371 CD1 LEU A 24 0.477 1.256 -6.489 1.00 0.00 C ATOM 372 CD2 LEU A 24 2.776 0.388 -6.952 1.00 0.00 C ATOM 0 H LEU A 24 0.591 -1.695 -3.425 1.00 0.00 H new ATOM 0 HA LEU A 24 2.973 -1.620 -5.037 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.830 0.222 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.394 0.965 -4.404 1.00 0.00 H new ATOM 0 HG LEU A 24 1.064 -0.792 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.288 1.278 -7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.455 1.052 -5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.871 2.221 -6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.555 0.424 -8.019 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.229 1.330 -6.643 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.468 -0.430 -6.752 1.00 0.00 H new ATOM 384 N ARG A 25 3.049 -0.910 -1.854 1.00 0.00 N ATOM 385 CA ARG A 25 3.923 -0.631 -0.727 1.00 0.00 C ATOM 386 C ARG A 25 4.921 -1.765 -0.529 1.00 0.00 C ATOM 387 O ARG A 25 6.044 -1.548 -0.071 1.00 0.00 O ATOM 388 CB ARG A 25 3.102 -0.424 0.548 1.00 0.00 C ATOM 389 CG ARG A 25 2.858 1.039 0.883 1.00 0.00 C ATOM 390 CD ARG A 25 1.740 1.624 0.035 1.00 0.00 C ATOM 391 NE ARG A 25 1.222 2.871 0.597 1.00 0.00 N ATOM 392 CZ ARG A 25 0.512 3.758 -0.097 1.00 0.00 C ATOM 393 NH1 ARG A 25 0.234 3.541 -1.377 1.00 0.00 N ATOM 394 NH2 ARG A 25 0.077 4.864 0.490 1.00 0.00 N ATOM 0 H ARG A 25 2.095 -1.160 -1.596 1.00 0.00 H new ATOM 0 HA ARG A 25 4.475 0.284 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.142 -0.928 0.438 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.617 -0.898 1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.604 1.134 1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.774 1.608 0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.108 1.807 -0.975 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.930 0.899 -0.047 1.00 0.00 H new ATOM 0 HE ARG A 25 1.416 3.073 1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.565 2.691 -1.834 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.310 4.224 -1.904 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.286 5.036 1.473 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.467 5.544 -0.042 1.00 0.00 H new ATOM 408 N GLN A 26 4.504 -2.973 -0.883 1.00 0.00 N ATOM 409 CA GLN A 26 5.353 -4.145 -0.755 1.00 0.00 C ATOM 410 C GLN A 26 6.226 -4.324 -1.989 1.00 0.00 C ATOM 411 O GLN A 26 7.272 -4.971 -1.933 1.00 0.00 O ATOM 412 CB GLN A 26 4.506 -5.398 -0.521 1.00 0.00 C ATOM 413 CG GLN A 26 3.674 -5.341 0.749 1.00 0.00 C ATOM 414 CD GLN A 26 4.473 -5.704 1.986 1.00 0.00 C ATOM 415 OE1 GLN A 26 5.295 -4.920 2.461 1.00 0.00 O ATOM 416 NE2 GLN A 26 4.234 -6.900 2.512 1.00 0.00 N ATOM 0 H GLN A 26 3.577 -3.165 -1.263 1.00 0.00 H new ATOM 0 HA GLN A 26 6.004 -3.995 0.106 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.843 -5.543 -1.374 1.00 0.00 H new ATOM 0 HB3 GLN A 26 5.162 -6.267 -0.477 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.265 -4.337 0.866 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.827 -6.021 0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.543 -7.517 2.084 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.741 -7.202 3.344 1.00 0.00 H new ATOM 425 N ILE A 27 5.797 -3.740 -3.104 1.00 0.00 N ATOM 426 CA ILE A 27 6.552 -3.826 -4.347 1.00 0.00 C ATOM 427 C ILE A 27 8.004 -3.433 -4.109 1.00 0.00 C ATOM 428 O ILE A 27 8.930 -4.064 -4.621 1.00 0.00 O ATOM 429 CB ILE A 27 5.926 -2.928 -5.444 1.00 0.00 C ATOM 430 CG1 ILE A 27 5.954 -3.643 -6.795 1.00 0.00 C ATOM 431 CG2 ILE A 27 6.630 -1.579 -5.537 1.00 0.00 C ATOM 432 CD1 ILE A 27 4.695 -4.432 -7.086 1.00 0.00 C ATOM 0 H ILE A 27 4.932 -3.203 -3.171 1.00 0.00 H new ATOM 0 HA ILE A 27 6.516 -4.859 -4.694 1.00 0.00 H new ATOM 0 HB ILE A 27 4.889 -2.738 -5.166 1.00 0.00 H new ATOM 0 HG12 ILE A 27 6.102 -2.906 -7.584 1.00 0.00 H new ATOM 0 HG13 ILE A 27 6.810 -4.317 -6.823 1.00 0.00 H new ATOM 0 HG21 ILE A 27 6.163 -0.978 -6.317 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.550 -1.060 -4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 27 7.682 -1.733 -5.779 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.784 -4.913 -8.060 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.556 -5.192 -6.317 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.837 -3.760 -7.090 1.00 0.00 H new ATOM 444 N ASN A 28 8.186 -2.385 -3.316 1.00 0.00 N ATOM 445 CA ASN A 28 9.513 -1.896 -2.985 1.00 0.00 C ATOM 446 C ASN A 28 10.199 -2.829 -1.996 1.00 0.00 C ATOM 447 O ASN A 28 11.426 -2.923 -1.971 1.00 0.00 O ATOM 448 CB ASN A 28 9.434 -0.480 -2.407 1.00 0.00 C ATOM 449 CG ASN A 28 8.911 0.525 -3.413 1.00 0.00 C ATOM 450 OD1 ASN A 28 9.680 1.130 -4.161 1.00 0.00 O ATOM 451 ND2 ASN A 28 7.596 0.711 -3.437 1.00 0.00 N ATOM 0 H ASN A 28 7.425 -1.856 -2.889 1.00 0.00 H new ATOM 0 HA ASN A 28 10.103 -1.868 -3.901 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.786 -0.484 -1.530 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.424 -0.172 -2.070 1.00 0.00 H new ATOM 0 HD21 ASN A 28 7.187 1.376 -4.093 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.995 0.188 -2.799 1.00 0.00 H new ATOM 458 N GLU A 29 9.405 -3.533 -1.189 1.00 0.00 N ATOM 459 CA GLU A 29 9.957 -4.467 -0.222 1.00 0.00 C ATOM 460 C GLU A 29 10.115 -5.849 -0.838 1.00 0.00 C ATOM 461 O GLU A 29 10.106 -6.865 -0.143 1.00 0.00 O ATOM 462 CB GLU A 29 9.084 -4.536 1.030 1.00 0.00 C ATOM 463 CG GLU A 29 9.880 -4.709 2.315 1.00 0.00 C ATOM 464 CD GLU A 29 9.729 -3.534 3.260 1.00 0.00 C ATOM 465 OE1 GLU A 29 8.643 -3.391 3.862 1.00 0.00 O ATOM 466 OE2 GLU A 29 10.695 -2.753 3.396 1.00 0.00 O ATOM 0 H GLU A 29 8.387 -3.472 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 29 10.943 -4.105 0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.490 -3.625 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 29 8.385 -5.366 0.930 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.555 -5.619 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.934 -4.839 2.070 1.00 0.00 H new ATOM 473 N TYR A 30 10.282 -5.863 -2.149 1.00 0.00 N ATOM 474 CA TYR A 30 10.471 -7.085 -2.900 1.00 0.00 C ATOM 475 C TYR A 30 11.760 -6.994 -3.704 1.00 0.00 C ATOM 476 O TYR A 30 12.466 -7.986 -3.891 1.00 0.00 O ATOM 477 CB TYR A 30 9.278 -7.343 -3.823 1.00 0.00 C ATOM 478 CG TYR A 30 8.621 -8.689 -3.600 1.00 0.00 C ATOM 479 CD1 TYR A 30 9.374 -9.857 -3.597 1.00 0.00 C ATOM 480 CD2 TYR A 30 7.252 -8.789 -3.394 1.00 0.00 C ATOM 481 CE1 TYR A 30 8.778 -11.088 -3.395 1.00 0.00 C ATOM 482 CE2 TYR A 30 6.649 -10.016 -3.190 1.00 0.00 C ATOM 483 CZ TYR A 30 7.416 -11.161 -3.191 1.00 0.00 C ATOM 484 OH TYR A 30 6.821 -12.385 -2.989 1.00 0.00 O ATOM 0 H TYR A 30 10.290 -5.020 -2.723 1.00 0.00 H new ATOM 0 HA TYR A 30 10.543 -7.921 -2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 30 8.537 -6.557 -3.674 1.00 0.00 H new ATOM 0 HB3 TYR A 30 9.610 -7.277 -4.859 1.00 0.00 H new ATOM 0 HD1 TYR A 30 10.441 -9.802 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 30 6.648 -7.894 -3.393 1.00 0.00 H new ATOM 0 HE1 TYR A 30 9.376 -11.988 -3.397 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.583 -10.077 -3.031 1.00 0.00 H new ATOM 0 HH TYR A 30 5.857 -12.263 -2.860 1.00 0.00 H new ATOM 494 N PHE A 31 12.065 -5.785 -4.161 1.00 0.00 N ATOM 495 CA PHE A 31 13.270 -5.535 -4.927 1.00 0.00 C ATOM 496 C PHE A 31 14.444 -5.219 -4.002 1.00 0.00 C ATOM 497 O PHE A 31 15.602 -5.293 -4.409 1.00 0.00 O ATOM 498 CB PHE A 31 13.049 -4.381 -5.909 1.00 0.00 C ATOM 499 CG PHE A 31 12.877 -4.828 -7.332 1.00 0.00 C ATOM 500 CD1 PHE A 31 11.926 -5.780 -7.663 1.00 0.00 C ATOM 501 CD2 PHE A 31 13.665 -4.296 -8.339 1.00 0.00 C ATOM 502 CE1 PHE A 31 11.766 -6.193 -8.971 1.00 0.00 C ATOM 503 CE2 PHE A 31 13.509 -4.704 -9.650 1.00 0.00 C ATOM 504 CZ PHE A 31 12.558 -5.654 -9.967 1.00 0.00 C ATOM 0 H PHE A 31 11.486 -4.959 -4.010 1.00 0.00 H new ATOM 0 HA PHE A 31 13.507 -6.437 -5.491 1.00 0.00 H new ATOM 0 HB2 PHE A 31 12.166 -3.819 -5.604 1.00 0.00 H new ATOM 0 HB3 PHE A 31 13.897 -3.698 -5.851 1.00 0.00 H new ATOM 0 HD1 PHE A 31 11.303 -6.204 -6.889 1.00 0.00 H new ATOM 0 HD2 PHE A 31 14.411 -3.553 -8.097 1.00 0.00 H new ATOM 0 HE1 PHE A 31 11.022 -6.937 -9.215 1.00 0.00 H new ATOM 0 HE2 PHE A 31 14.130 -4.281 -10.426 1.00 0.00 H new ATOM 0 HZ PHE A 31 12.434 -5.975 -10.991 1.00 0.00 H new ATOM 514 N ALA A 32 14.139 -4.866 -2.754 1.00 0.00 N ATOM 515 CA ALA A 32 15.176 -4.543 -1.782 1.00 0.00 C ATOM 516 C ALA A 32 16.104 -5.732 -1.554 1.00 0.00 C ATOM 517 O ALA A 32 17.324 -5.579 -1.496 1.00 0.00 O ATOM 518 CB ALA A 32 14.551 -4.099 -0.468 1.00 0.00 C ATOM 0 H ALA A 32 13.186 -4.797 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 32 15.771 -3.722 -2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 32 15.338 -3.861 0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.936 -3.215 -0.638 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.930 -4.902 -0.071 1.00 0.00 H new ATOM 524 N ILE A 33 15.515 -6.915 -1.419 1.00 0.00 N ATOM 525 CA ILE A 33 16.283 -8.131 -1.194 1.00 0.00 C ATOM 526 C ILE A 33 16.871 -8.666 -2.495 1.00 0.00 C ATOM 527 O ILE A 33 18.090 -8.757 -2.646 1.00 0.00 O ATOM 528 CB ILE A 33 15.419 -9.229 -0.545 1.00 0.00 C ATOM 529 CG1 ILE A 33 14.657 -8.669 0.660 1.00 0.00 C ATOM 530 CG2 ILE A 33 16.284 -10.410 -0.131 1.00 0.00 C ATOM 531 CD1 ILE A 33 13.169 -8.943 0.613 1.00 0.00 C ATOM 0 H ILE A 33 14.506 -7.056 -1.462 1.00 0.00 H new ATOM 0 HA ILE A 33 17.095 -7.867 -0.516 1.00 0.00 H new ATOM 0 HB ILE A 33 14.692 -9.577 -1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 33 15.069 -9.099 1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.819 -7.592 0.714 1.00 0.00 H new ATOM 0 HG21 ILE A 33 15.658 -11.177 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.781 -10.823 -1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 33 17.034 -10.078 0.587 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.693 -8.519 1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 33 12.744 -8.489 -0.282 1.00 0.00 H new ATOM 0 HD13 ILE A 33 12.998 -10.019 0.590 1.00 0.00 H new ATOM 543 N ILE A 34 15.998 -9.025 -3.430 1.00 0.00 N ATOM 544 CA ILE A 34 16.429 -9.558 -4.718 1.00 0.00 C ATOM 545 C ILE A 34 17.230 -8.527 -5.511 1.00 0.00 C ATOM 546 O ILE A 34 17.959 -8.877 -6.439 1.00 0.00 O ATOM 547 CB ILE A 34 15.225 -10.022 -5.565 1.00 0.00 C ATOM 548 CG1 ILE A 34 14.364 -11.007 -4.772 1.00 0.00 C ATOM 549 CG2 ILE A 34 15.701 -10.656 -6.865 1.00 0.00 C ATOM 550 CD1 ILE A 34 12.990 -11.221 -5.368 1.00 0.00 C ATOM 0 H ILE A 34 14.986 -8.957 -3.320 1.00 0.00 H new ATOM 0 HA ILE A 34 17.068 -10.415 -4.504 1.00 0.00 H new ATOM 0 HB ILE A 34 14.617 -9.151 -5.810 1.00 0.00 H new ATOM 0 HG12 ILE A 34 14.880 -11.965 -4.715 1.00 0.00 H new ATOM 0 HG13 ILE A 34 14.256 -10.642 -3.750 1.00 0.00 H new ATOM 0 HG21 ILE A 34 14.839 -10.977 -7.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 16.276 -9.927 -7.436 1.00 0.00 H new ATOM 0 HG23 ILE A 34 16.329 -11.518 -6.641 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.434 -11.931 -4.755 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.455 -10.272 -5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.089 -11.615 -6.379 1.00 0.00 H new ATOM 562 N GLY A 35 17.089 -7.259 -5.143 1.00 0.00 N ATOM 563 CA GLY A 35 17.807 -6.203 -5.834 1.00 0.00 C ATOM 564 C GLY A 35 18.977 -5.670 -5.031 1.00 0.00 C ATOM 565 O GLY A 35 20.084 -5.532 -5.551 1.00 0.00 O ATOM 0 H GLY A 35 16.491 -6.943 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 35 18.170 -6.581 -6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 35 17.120 -5.386 -6.054 1.00 0.00 H new ATOM 569 N ARG A 36 18.732 -5.370 -3.760 1.00 0.00 N ATOM 570 CA ARG A 36 19.774 -4.848 -2.883 1.00 0.00 C ATOM 571 C ARG A 36 20.297 -3.508 -3.394 1.00 0.00 C ATOM 572 O ARG A 36 20.293 -3.249 -4.597 1.00 0.00 O ATOM 573 CB ARG A 36 20.925 -5.850 -2.769 1.00 0.00 C ATOM 574 CG ARG A 36 20.728 -6.883 -1.672 1.00 0.00 C ATOM 575 CD ARG A 36 21.490 -6.509 -0.410 1.00 0.00 C ATOM 576 NE ARG A 36 20.611 -5.958 0.617 1.00 0.00 N ATOM 577 CZ ARG A 36 20.935 -5.877 1.906 1.00 0.00 C ATOM 578 NH1 ARG A 36 22.117 -6.311 2.327 1.00 0.00 N ATOM 579 NH2 ARG A 36 20.077 -5.362 2.775 1.00 0.00 N ATOM 0 H ARG A 36 17.821 -5.479 -3.314 1.00 0.00 H new ATOM 0 HA ARG A 36 19.338 -4.694 -1.896 1.00 0.00 H new ATOM 0 HB2 ARG A 36 21.044 -6.364 -3.723 1.00 0.00 H new ATOM 0 HB3 ARG A 36 21.851 -5.307 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 36 19.666 -6.974 -1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 36 21.063 -7.858 -2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 36 21.997 -7.391 -0.018 1.00 0.00 H new ATOM 0 HD3 ARG A 36 22.262 -5.780 -0.655 1.00 0.00 H new ATOM 0 HE ARG A 36 19.694 -5.615 0.330 1.00 0.00 H new ATOM 0 HH11 ARG A 36 22.781 -6.708 1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 36 22.361 -6.247 3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 36 19.168 -5.027 2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 36 20.326 -5.300 3.762 1.00 0.00 H new ATOM 593 N PRO A 37 20.758 -2.635 -2.481 1.00 0.00 N ATOM 594 CA PRO A 37 21.286 -1.316 -2.846 1.00 0.00 C ATOM 595 C PRO A 37 22.364 -1.403 -3.922 1.00 0.00 C ATOM 596 O PRO A 37 23.466 -1.890 -3.673 1.00 0.00 O ATOM 597 CB PRO A 37 21.880 -0.795 -1.535 1.00 0.00 C ATOM 598 CG PRO A 37 21.123 -1.504 -0.468 1.00 0.00 C ATOM 599 CD PRO A 37 20.798 -2.864 -1.024 1.00 0.00 C ATOM 0 HA PRO A 37 20.515 -0.670 -3.266 1.00 0.00 H new ATOM 0 HB2 PRO A 37 22.947 -1.008 -1.472 1.00 0.00 H new ATOM 0 HB3 PRO A 37 21.765 0.286 -1.450 1.00 0.00 H new ATOM 0 HG2 PRO A 37 21.717 -1.586 0.443 1.00 0.00 H new ATOM 0 HG3 PRO A 37 20.214 -0.961 -0.208 1.00 0.00 H new ATOM 0 HD2 PRO A 37 21.555 -3.600 -0.753 1.00 0.00 H new ATOM 0 HD3 PRO A 37 19.844 -3.234 -0.649 1.00 0.00 H new ATOM 607 N ARG A 38 22.036 -0.927 -5.120 1.00 0.00 N ATOM 608 CA ARG A 38 22.976 -0.950 -6.233 1.00 0.00 C ATOM 609 C ARG A 38 24.213 -0.114 -5.922 1.00 0.00 C ATOM 610 O ARG A 38 24.184 0.751 -5.046 1.00 0.00 O ATOM 611 CB ARG A 38 22.304 -0.433 -7.506 1.00 0.00 C ATOM 612 CG ARG A 38 22.819 -1.090 -8.776 1.00 0.00 C ATOM 613 CD ARG A 38 21.768 -1.076 -9.875 1.00 0.00 C ATOM 614 NE ARG A 38 20.506 -1.665 -9.433 1.00 0.00 N ATOM 615 CZ ARG A 38 19.375 -1.606 -10.133 1.00 0.00 C ATOM 616 NH1 ARG A 38 19.344 -0.986 -11.306 1.00 0.00 N ATOM 617 NH2 ARG A 38 18.271 -2.168 -9.657 1.00 0.00 N ATOM 0 H ARG A 38 21.127 -0.521 -5.343 1.00 0.00 H new ATOM 0 HA ARG A 38 23.289 -1.983 -6.388 1.00 0.00 H new ATOM 0 HB2 ARG A 38 21.229 -0.598 -7.432 1.00 0.00 H new ATOM 0 HB3 ARG A 38 22.457 0.644 -7.576 1.00 0.00 H new ATOM 0 HG2 ARG A 38 23.713 -0.570 -9.119 1.00 0.00 H new ATOM 0 HG3 ARG A 38 23.111 -2.118 -8.563 1.00 0.00 H new ATOM 0 HD2 ARG A 38 21.595 -0.050 -10.198 1.00 0.00 H new ATOM 0 HD3 ARG A 38 22.141 -1.624 -10.740 1.00 0.00 H new ATOM 0 HE ARG A 38 20.491 -2.150 -8.536 1.00 0.00 H new ATOM 0 HH11 ARG A 38 20.190 -0.552 -11.676 1.00 0.00 H new ATOM 0 HH12 ARG A 38 18.475 -0.944 -11.838 1.00 0.00 H new ATOM 0 HH21 ARG A 38 18.289 -2.645 -8.755 1.00 0.00 H new ATOM 0 HH22 ARG A 38 17.404 -2.123 -10.193 1.00 0.00 H new ATOM 631 N PHE A 39 25.297 -0.376 -6.643 1.00 0.00 N ATOM 632 CA PHE A 39 26.543 0.352 -6.444 1.00 0.00 C ATOM 633 C PHE A 39 27.056 0.176 -5.018 1.00 0.00 C ATOM 634 O PHE A 39 27.682 1.075 -4.456 1.00 0.00 O ATOM 635 CB PHE A 39 26.343 1.839 -6.750 1.00 0.00 C ATOM 636 CG PHE A 39 27.219 2.348 -7.859 1.00 0.00 C ATOM 637 CD1 PHE A 39 28.583 2.501 -7.668 1.00 0.00 C ATOM 638 CD2 PHE A 39 26.678 2.672 -9.092 1.00 0.00 C ATOM 639 CE1 PHE A 39 29.391 2.967 -8.686 1.00 0.00 C ATOM 640 CE2 PHE A 39 27.482 3.141 -10.115 1.00 0.00 C ATOM 641 CZ PHE A 39 28.841 3.288 -9.911 1.00 0.00 C ATOM 0 H PHE A 39 25.337 -1.089 -7.372 1.00 0.00 H new ATOM 0 HA PHE A 39 27.287 -0.055 -7.129 1.00 0.00 H new ATOM 0 HB2 PHE A 39 25.300 2.010 -7.015 1.00 0.00 H new ATOM 0 HB3 PHE A 39 26.541 2.417 -5.847 1.00 0.00 H new ATOM 0 HD1 PHE A 39 29.019 2.253 -6.712 1.00 0.00 H new ATOM 0 HD2 PHE A 39 25.617 2.557 -9.256 1.00 0.00 H new ATOM 0 HE1 PHE A 39 30.453 3.080 -8.524 1.00 0.00 H new ATOM 0 HE2 PHE A 39 27.048 3.392 -11.072 1.00 0.00 H new ATOM 0 HZ PHE A 39 29.471 3.653 -10.708 1.00 0.00 H new HETATM 651 N NH2 A 40 26.790 -0.986 -4.432 1.00 0.00 N TER 654 NH2 A 40