USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 388 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 8 LYS NZ :NH3+ -175:sc= 1.28 (180deg=1.04) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 155:sc= -0.267 (180deg=-1.2) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= -0.0415 (180deg=-0.255) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.84 K(o=-2.8,f=-9.3!) USER MOD Single : A 26 ASN : amide:sc= 0.782 K(o=0.78,f=-0.12) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 150:sc=-0.00647 USER MOD Single : A 42 GLN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.444 X(o=-0.44,f=-0.022) USER MOD Single : A 47 LYS NZ :NH3+ 177:sc= 1.29 (180deg=1.28) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N ASP A 5 -2.671 -8.623 6.452 1.00 0.00 N ATOM 72 CA ASP A 5 -2.085 -7.707 5.476 1.00 0.00 C ATOM 73 C ASP A 5 -3.067 -7.395 4.330 1.00 0.00 C ATOM 74 O ASP A 5 -3.056 -6.296 3.776 1.00 0.00 O ATOM 75 CB ASP A 5 -0.800 -8.319 4.918 1.00 0.00 C ATOM 76 CG ASP A 5 0.110 -8.835 6.013 1.00 0.00 C ATOM 77 OD1 ASP A 5 0.762 -8.014 6.687 1.00 0.00 O ATOM 78 OD2 ASP A 5 0.168 -10.066 6.210 1.00 0.00 O ATOM 0 HA ASP A 5 -1.860 -6.766 5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.052 -9.136 4.242 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.269 -7.571 4.329 1.00 0.00 H new ATOM 83 N ARG A 6 -3.925 -8.364 4.002 1.00 0.00 N ATOM 84 CA ARG A 6 -4.917 -8.211 2.927 1.00 0.00 C ATOM 85 C ARG A 6 -5.839 -7.009 3.163 1.00 0.00 C ATOM 86 O ARG A 6 -5.875 -6.068 2.361 1.00 0.00 O ATOM 87 CB ARG A 6 -5.764 -9.482 2.812 1.00 0.00 C ATOM 88 CG ARG A 6 -4.974 -10.714 2.406 1.00 0.00 C ATOM 89 CD ARG A 6 -4.744 -10.753 0.905 1.00 0.00 C ATOM 90 NE ARG A 6 -5.935 -11.186 0.183 1.00 0.00 N ATOM 91 CZ ARG A 6 -5.957 -12.185 -0.654 1.00 0.00 C ATOM 92 NH1 ARG A 6 -4.898 -12.902 -0.850 1.00 0.00 N ATOM 93 NH2 ARG A 6 -7.053 -12.482 -1.278 1.00 0.00 N ATOM 0 H ARG A 6 -3.955 -9.271 4.468 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.368 -8.040 2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.248 -9.672 3.770 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.556 -9.314 2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.015 -10.720 2.923 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.510 -11.611 2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.449 -9.763 0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.918 -11.429 0.682 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.804 -10.676 0.343 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.037 -12.687 -0.348 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.925 -13.682 -1.507 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.898 -11.934 -1.114 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.071 -13.264 -1.933 1.00 0.00 H new ATOM 107 N ALA A 7 -6.587 -7.050 4.262 1.00 0.00 N ATOM 108 CA ALA A 7 -7.510 -5.971 4.616 1.00 0.00 C ATOM 109 C ALA A 7 -6.775 -4.644 4.842 1.00 0.00 C ATOM 110 O ALA A 7 -7.252 -3.588 4.439 1.00 0.00 O ATOM 111 CB ALA A 7 -8.308 -6.352 5.852 1.00 0.00 C ATOM 0 H ALA A 7 -6.573 -7.823 4.928 1.00 0.00 H new ATOM 0 HA ALA A 7 -8.192 -5.828 3.778 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.992 -5.543 6.107 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.878 -7.259 5.652 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.627 -6.528 6.685 1.00 0.00 H new ATOM 117 N LYS A 8 -5.605 -4.707 5.470 1.00 0.00 N ATOM 118 CA LYS A 8 -4.812 -3.506 5.739 1.00 0.00 C ATOM 119 C LYS A 8 -4.404 -2.806 4.437 1.00 0.00 C ATOM 120 O LYS A 8 -4.438 -1.579 4.339 1.00 0.00 O ATOM 121 CB LYS A 8 -3.566 -3.864 6.548 1.00 0.00 C ATOM 122 CG LYS A 8 -3.503 -3.174 7.899 1.00 0.00 C ATOM 123 CD LYS A 8 -2.163 -3.398 8.578 1.00 0.00 C ATOM 124 CE LYS A 8 -2.120 -2.750 9.952 1.00 0.00 C ATOM 125 NZ LYS A 8 -2.226 -1.268 9.879 1.00 0.00 N ATOM 0 H LYS A 8 -5.183 -5.574 5.803 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.431 -2.820 6.317 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.538 -4.943 6.698 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.680 -3.599 5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.673 -2.105 7.771 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.303 -3.549 8.538 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.976 -4.468 8.673 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.366 -2.989 7.957 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.935 -3.141 10.562 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.190 -3.022 10.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.107 -0.864 10.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.485 -0.897 9.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.160 -1.005 9.505 1.00 0.00 H new ATOM 139 N PHE A 9 -4.028 -3.599 3.440 1.00 0.00 N ATOM 140 CA PHE A 9 -3.621 -3.075 2.138 1.00 0.00 C ATOM 141 C PHE A 9 -4.752 -2.314 1.455 1.00 0.00 C ATOM 142 O PHE A 9 -4.622 -1.129 1.158 1.00 0.00 O ATOM 143 CB PHE A 9 -3.178 -4.219 1.240 1.00 0.00 C ATOM 144 CG PHE A 9 -2.458 -3.766 0.002 1.00 0.00 C ATOM 145 CD1 PHE A 9 -1.091 -3.543 0.023 1.00 0.00 C ATOM 146 CD2 PHE A 9 -3.150 -3.555 -1.180 1.00 0.00 C ATOM 147 CE1 PHE A 9 -0.429 -3.119 -1.113 1.00 0.00 C ATOM 148 CE2 PHE A 9 -2.493 -3.131 -2.318 1.00 0.00 C ATOM 149 CZ PHE A 9 -1.131 -2.912 -2.283 1.00 0.00 C ATOM 0 H PHE A 9 -3.996 -4.616 3.508 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.796 -2.382 2.305 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.526 -4.884 1.807 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.052 -4.802 0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.537 -3.702 0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.216 -3.724 -1.211 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.637 -2.950 -1.085 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.044 -2.971 -3.233 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.615 -2.579 -3.171 1.00 0.00 H new ATOM 159 N GLU A 10 -5.867 -2.999 1.211 1.00 0.00 N ATOM 160 CA GLU A 10 -7.022 -2.379 0.555 1.00 0.00 C ATOM 161 C GLU A 10 -7.594 -1.227 1.393 1.00 0.00 C ATOM 162 O GLU A 10 -8.313 -0.369 0.883 1.00 0.00 O ATOM 163 CB GLU A 10 -8.108 -3.423 0.283 1.00 0.00 C ATOM 164 CG GLU A 10 -8.646 -4.089 1.538 1.00 0.00 C ATOM 165 CD GLU A 10 -9.891 -4.912 1.278 1.00 0.00 C ATOM 166 OE1 GLU A 10 -10.637 -4.594 0.328 1.00 0.00 O ATOM 167 OE2 GLU A 10 -10.136 -5.875 2.034 1.00 0.00 O ATOM 0 H GLU A 10 -5.998 -3.981 1.456 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.680 -1.967 -0.394 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.933 -2.946 -0.246 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.705 -4.189 -0.379 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.874 -4.731 1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.870 -3.325 2.282 1.00 0.00 H new ATOM 174 N SER A 11 -7.257 -1.210 2.678 1.00 0.00 N ATOM 175 CA SER A 11 -7.737 -0.158 3.584 1.00 0.00 C ATOM 176 C SER A 11 -6.940 1.123 3.366 1.00 0.00 C ATOM 177 O SER A 11 -7.489 2.220 3.267 1.00 0.00 O ATOM 178 CB SER A 11 -7.620 -0.599 5.046 1.00 0.00 C ATOM 179 OG SER A 11 -7.825 0.489 5.936 1.00 0.00 O ATOM 0 H SER A 11 -6.657 -1.906 3.120 1.00 0.00 H new ATOM 0 HA SER A 11 -8.788 0.028 3.363 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.351 -1.381 5.251 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.634 -1.031 5.219 1.00 0.00 H new ATOM 0 HG SER A 11 -7.745 0.175 6.861 1.00 0.00 H new ATOM 185 N MET A 12 -5.632 0.959 3.292 1.00 0.00 N ATOM 186 CA MET A 12 -4.709 2.065 3.075 1.00 0.00 C ATOM 187 C MET A 12 -4.734 2.539 1.626 1.00 0.00 C ATOM 188 O MET A 12 -4.643 3.734 1.340 1.00 0.00 O ATOM 189 CB MET A 12 -3.301 1.592 3.395 1.00 0.00 C ATOM 190 CG MET A 12 -2.507 2.552 4.256 1.00 0.00 C ATOM 191 SD MET A 12 -3.117 2.629 5.950 1.00 0.00 S ATOM 192 CE MET A 12 -2.905 0.923 6.458 1.00 0.00 C ATOM 0 H MET A 12 -5.175 0.052 3.381 1.00 0.00 H new ATOM 0 HA MET A 12 -5.010 2.892 3.718 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.359 0.629 3.902 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.763 1.428 2.461 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.461 2.247 4.264 1.00 0.00 H new ATOM 0 HG3 MET A 12 -2.545 3.548 3.814 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.803 0.876 7.542 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.774 0.341 6.150 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.009 0.513 5.991 1.00 0.00 H new ATOM 202 N ILE A 13 -4.865 1.580 0.722 1.00 0.00 N ATOM 203 CA ILE A 13 -4.859 1.841 -0.712 1.00 0.00 C ATOM 204 C ILE A 13 -6.128 2.561 -1.196 1.00 0.00 C ATOM 205 O ILE A 13 -6.185 3.024 -2.334 1.00 0.00 O ATOM 206 CB ILE A 13 -4.668 0.519 -1.501 1.00 0.00 C ATOM 207 CG1 ILE A 13 -3.686 0.725 -2.651 1.00 0.00 C ATOM 208 CG2 ILE A 13 -5.992 -0.034 -2.019 1.00 0.00 C ATOM 209 CD1 ILE A 13 -2.255 0.840 -2.185 1.00 0.00 C ATOM 0 H ILE A 13 -4.979 0.595 0.962 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.020 2.510 -0.903 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.258 -0.218 -0.811 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.770 -0.108 -3.348 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.959 1.627 -3.198 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.811 -0.960 -2.565 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.657 -0.233 -1.179 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.455 0.695 -2.684 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.603 0.985 -3.046 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.159 1.690 -1.510 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.968 -0.072 -1.662 1.00 0.00 H new ATOM 221 N ASN A 14 -7.128 2.652 -0.325 1.00 0.00 N ATOM 222 CA ASN A 14 -8.405 3.288 -0.656 1.00 0.00 C ATOM 223 C ASN A 14 -8.238 4.710 -1.228 1.00 0.00 C ATOM 224 O ASN A 14 -8.341 4.912 -2.439 1.00 0.00 O ATOM 225 CB ASN A 14 -9.296 3.309 0.585 1.00 0.00 C ATOM 226 CG ASN A 14 -10.698 3.792 0.281 1.00 0.00 C ATOM 227 OD1 ASN A 14 -10.996 4.978 0.371 1.00 0.00 O ATOM 228 ND2 ASN A 14 -11.569 2.876 -0.084 1.00 0.00 N ATOM 0 H ASN A 14 -7.080 2.290 0.627 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.873 2.696 -1.443 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.344 2.307 1.011 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.848 3.955 1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -12.529 3.143 -0.303 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -11.285 1.899 -0.148 1.00 0.00 H new ATOM 235 N SER A 15 -7.996 5.697 -0.370 1.00 0.00 N ATOM 236 CA SER A 15 -7.821 7.079 -0.839 1.00 0.00 C ATOM 237 C SER A 15 -6.896 7.886 0.077 1.00 0.00 C ATOM 238 O SER A 15 -7.357 8.684 0.896 1.00 0.00 O ATOM 239 CB SER A 15 -9.178 7.787 -0.947 1.00 0.00 C ATOM 240 OG SER A 15 -9.064 9.035 -1.622 1.00 0.00 O ATOM 0 H SER A 15 -7.916 5.575 0.640 1.00 0.00 H new ATOM 0 HA SER A 15 -7.356 7.023 -1.823 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.882 7.147 -1.480 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.586 7.948 0.051 1.00 0.00 H new ATOM 0 HG SER A 15 -9.946 9.460 -1.676 1.00 0.00 H new ATOM 246 N PRO A 16 -5.575 7.677 -0.034 1.00 0.00 N ATOM 247 CA PRO A 16 -4.587 8.389 0.775 1.00 0.00 C ATOM 248 C PRO A 16 -4.044 9.668 0.111 1.00 0.00 C ATOM 249 O PRO A 16 -3.930 9.751 -1.112 1.00 0.00 O ATOM 250 CB PRO A 16 -3.475 7.351 0.898 1.00 0.00 C ATOM 251 CG PRO A 16 -3.527 6.573 -0.380 1.00 0.00 C ATOM 252 CD PRO A 16 -4.932 6.698 -0.928 1.00 0.00 C ATOM 0 HA PRO A 16 -5.009 8.740 1.717 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.504 7.827 1.031 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.633 6.704 1.761 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.800 6.959 -1.095 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.275 5.527 -0.203 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -4.928 7.043 -1.962 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.453 5.741 -0.913 1.00 0.00 H new ATOM 260 N SER A 17 -3.710 10.663 0.933 1.00 0.00 N ATOM 261 CA SER A 17 -3.151 11.929 0.435 1.00 0.00 C ATOM 262 C SER A 17 -1.720 11.723 -0.062 1.00 0.00 C ATOM 263 O SER A 17 -1.153 10.656 0.117 1.00 0.00 O ATOM 264 CB SER A 17 -3.140 12.981 1.551 1.00 0.00 C ATOM 265 OG SER A 17 -4.157 13.952 1.374 1.00 0.00 O ATOM 0 H SER A 17 -3.815 10.621 1.947 1.00 0.00 H new ATOM 0 HA SER A 17 -3.777 12.273 -0.389 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.272 12.489 2.515 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.168 13.474 1.575 1.00 0.00 H new ATOM 0 HG SER A 17 -4.118 14.603 2.105 1.00 0.00 H new ATOM 271 N LYS A 18 -1.130 12.739 -0.680 1.00 0.00 N ATOM 272 CA LYS A 18 0.253 12.633 -1.169 1.00 0.00 C ATOM 273 C LYS A 18 1.231 12.342 -0.013 1.00 0.00 C ATOM 274 O LYS A 18 1.873 11.283 0.029 1.00 0.00 O ATOM 275 CB LYS A 18 0.660 13.914 -1.905 1.00 0.00 C ATOM 276 CG LYS A 18 0.023 15.173 -1.340 1.00 0.00 C ATOM 277 CD LYS A 18 0.463 16.414 -2.095 1.00 0.00 C ATOM 278 CE LYS A 18 -0.160 17.669 -1.507 1.00 0.00 C ATOM 279 NZ LYS A 18 0.254 17.889 -0.097 1.00 0.00 N ATOM 0 H LYS A 18 -1.576 13.639 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 18 0.300 11.798 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.744 14.017 -1.864 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.388 13.820 -2.956 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.062 15.084 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.289 15.274 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.549 16.496 -2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.181 16.323 -3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.127 18.532 -2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.246 17.592 -1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.024 18.863 0.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.251 17.222 0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.279 17.736 -0.008 1.00 0.00 H new ATOM 293 N SER A 19 1.324 13.274 0.935 1.00 0.00 N ATOM 294 CA SER A 19 2.202 13.110 2.099 1.00 0.00 C ATOM 295 C SER A 19 1.785 11.890 2.925 1.00 0.00 C ATOM 296 O SER A 19 2.619 11.198 3.510 1.00 0.00 O ATOM 297 CB SER A 19 2.168 14.362 2.977 1.00 0.00 C ATOM 298 OG SER A 19 0.843 14.663 3.391 1.00 0.00 O ATOM 0 H SER A 19 0.803 14.151 0.922 1.00 0.00 H new ATOM 0 HA SER A 19 3.218 12.958 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.800 14.213 3.852 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.581 15.207 2.426 1.00 0.00 H new ATOM 0 HG SER A 19 0.850 15.466 3.952 1.00 0.00 H new ATOM 304 N VAL A 20 0.481 11.630 2.965 1.00 0.00 N ATOM 305 CA VAL A 20 -0.047 10.480 3.689 1.00 0.00 C ATOM 306 C VAL A 20 0.357 9.177 2.992 1.00 0.00 C ATOM 307 O VAL A 20 0.684 8.191 3.648 1.00 0.00 O ATOM 308 CB VAL A 20 -1.582 10.551 3.832 1.00 0.00 C ATOM 309 CG1 VAL A 20 -2.129 9.294 4.493 1.00 0.00 C ATOM 310 CG2 VAL A 20 -1.978 11.785 4.628 1.00 0.00 C ATOM 0 H VAL A 20 -0.228 12.200 2.504 1.00 0.00 H new ATOM 0 HA VAL A 20 0.383 10.498 4.690 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.014 10.621 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.213 9.371 4.581 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.875 8.424 3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.691 9.185 5.485 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.063 11.824 4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.529 11.738 5.620 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.626 12.679 4.113 1.00 0.00 H new ATOM 320 N PHE A 21 0.354 9.186 1.661 1.00 0.00 N ATOM 321 CA PHE A 21 0.738 8.013 0.882 1.00 0.00 C ATOM 322 C PHE A 21 2.148 7.563 1.242 1.00 0.00 C ATOM 323 O PHE A 21 2.402 6.386 1.391 1.00 0.00 O ATOM 324 CB PHE A 21 0.673 8.294 -0.617 1.00 0.00 C ATOM 325 CG PHE A 21 0.895 7.066 -1.454 1.00 0.00 C ATOM 326 CD1 PHE A 21 -0.031 6.035 -1.451 1.00 0.00 C ATOM 327 CD2 PHE A 21 2.031 6.940 -2.236 1.00 0.00 C ATOM 328 CE1 PHE A 21 0.174 4.901 -2.212 1.00 0.00 C ATOM 329 CE2 PHE A 21 2.241 5.807 -2.998 1.00 0.00 C ATOM 330 CZ PHE A 21 1.310 4.787 -2.986 1.00 0.00 C ATOM 0 H PHE A 21 0.089 9.995 1.099 1.00 0.00 H new ATOM 0 HA PHE A 21 0.029 7.221 1.124 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.300 8.721 -0.859 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.423 9.043 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.922 6.119 -0.847 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.761 7.736 -2.250 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.555 4.104 -2.201 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.132 5.719 -3.602 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.471 3.901 -3.582 1.00 0.00 H new ATOM 340 N VAL A 22 3.072 8.503 1.372 1.00 0.00 N ATOM 341 CA VAL A 22 4.445 8.141 1.740 1.00 0.00 C ATOM 342 C VAL A 22 4.511 7.563 3.167 1.00 0.00 C ATOM 343 O VAL A 22 5.091 6.486 3.399 1.00 0.00 O ATOM 344 CB VAL A 22 5.426 9.329 1.638 1.00 0.00 C ATOM 345 CG1 VAL A 22 6.662 8.913 0.860 1.00 0.00 C ATOM 346 CG2 VAL A 22 4.777 10.543 0.992 1.00 0.00 C ATOM 0 H VAL A 22 2.909 9.500 1.234 1.00 0.00 H new ATOM 0 HA VAL A 22 4.750 7.382 1.019 1.00 0.00 H new ATOM 0 HB VAL A 22 5.714 9.614 2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.350 9.756 0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.152 8.085 1.372 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.372 8.599 -0.143 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.500 11.357 0.939 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.445 10.286 -0.014 1.00 0.00 H new ATOM 0 HG23 VAL A 22 3.920 10.857 1.587 1.00 0.00 H new ATOM 356 N ARG A 23 3.885 8.261 4.118 1.00 0.00 N ATOM 357 CA ARG A 23 3.886 7.824 5.517 1.00 0.00 C ATOM 358 C ARG A 23 3.251 6.432 5.684 1.00 0.00 C ATOM 359 O ARG A 23 3.691 5.643 6.523 1.00 0.00 O ATOM 360 CB ARG A 23 3.193 8.861 6.418 1.00 0.00 C ATOM 361 CG ARG A 23 1.674 8.801 6.410 1.00 0.00 C ATOM 362 CD ARG A 23 1.061 10.052 7.020 1.00 0.00 C ATOM 363 NE ARG A 23 1.440 10.228 8.417 1.00 0.00 N ATOM 364 CZ ARG A 23 1.695 11.385 8.963 1.00 0.00 C ATOM 365 NH1 ARG A 23 1.614 12.474 8.268 1.00 0.00 N ATOM 366 NH2 ARG A 23 2.024 11.453 10.212 1.00 0.00 N ATOM 0 H ARG A 23 3.373 9.127 3.947 1.00 0.00 H new ATOM 0 HA ARG A 23 4.927 7.742 5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.542 8.723 7.441 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.505 9.858 6.106 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.319 8.684 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.341 7.924 6.965 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.376 10.925 6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.025 9.996 6.945 1.00 0.00 H new ATOM 0 HE ARG A 23 1.510 9.396 9.003 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.349 12.432 7.284 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.815 13.374 8.704 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.084 10.602 10.771 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.223 12.358 10.638 1.00 0.00 H new ATOM 380 N ASN A 24 2.226 6.118 4.891 1.00 0.00 N ATOM 381 CA ASN A 24 1.604 4.798 4.981 1.00 0.00 C ATOM 382 C ASN A 24 2.279 3.808 4.022 1.00 0.00 C ATOM 383 O ASN A 24 2.179 2.601 4.207 1.00 0.00 O ATOM 384 CB ASN A 24 0.079 4.852 4.762 1.00 0.00 C ATOM 385 CG ASN A 24 -0.357 5.358 3.399 1.00 0.00 C ATOM 386 OD1 ASN A 24 0.290 5.135 2.392 1.00 0.00 O ATOM 387 ND2 ASN A 24 -1.489 6.027 3.357 1.00 0.00 N ATOM 0 H ASN A 24 1.817 6.742 4.196 1.00 0.00 H new ATOM 0 HA ASN A 24 1.756 4.438 5.999 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.329 3.852 4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.360 5.492 5.528 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.844 6.373 2.466 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.011 6.200 4.216 1.00 0.00 H new ATOM 394 N LEU A 25 2.973 4.335 3.005 1.00 0.00 N ATOM 395 CA LEU A 25 3.699 3.520 2.027 1.00 0.00 C ATOM 396 C LEU A 25 4.672 2.579 2.721 1.00 0.00 C ATOM 397 O LEU A 25 4.858 1.455 2.282 1.00 0.00 O ATOM 398 CB LEU A 25 4.468 4.402 1.040 1.00 0.00 C ATOM 399 CG LEU A 25 5.124 3.660 -0.124 1.00 0.00 C ATOM 400 CD1 LEU A 25 4.068 3.005 -0.997 1.00 0.00 C ATOM 401 CD2 LEU A 25 5.983 4.611 -0.945 1.00 0.00 C ATOM 0 H LEU A 25 3.046 5.339 2.839 1.00 0.00 H new ATOM 0 HA LEU A 25 2.961 2.933 1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.784 5.147 0.635 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.241 4.942 1.587 1.00 0.00 H new ATOM 0 HG LEU A 25 5.768 2.879 0.281 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.551 2.481 -1.821 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.494 2.295 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.400 3.769 -1.395 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.443 4.066 -1.770 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.360 5.413 -1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.762 5.036 -0.312 1.00 0.00 H new ATOM 413 N ASN A 26 5.318 3.060 3.780 1.00 0.00 N ATOM 414 CA ASN A 26 6.242 2.214 4.554 1.00 0.00 C ATOM 415 C ASN A 26 5.586 0.857 4.896 1.00 0.00 C ATOM 416 O ASN A 26 6.065 -0.216 4.494 1.00 0.00 O ATOM 417 CB ASN A 26 6.661 2.920 5.846 1.00 0.00 C ATOM 418 CG ASN A 26 7.210 4.309 5.601 1.00 0.00 C ATOM 419 OD1 ASN A 26 8.355 4.477 5.198 1.00 0.00 O ATOM 420 ND2 ASN A 26 6.409 5.320 5.862 1.00 0.00 N ATOM 0 H ASN A 26 5.226 4.016 4.124 1.00 0.00 H new ATOM 0 HA ASN A 26 7.126 2.035 3.941 1.00 0.00 H new ATOM 0 HB2 ASN A 26 5.802 2.986 6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.416 2.320 6.355 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.736 6.277 5.730 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.461 5.147 6.196 1.00 0.00 H new ATOM 427 N GLU A 27 4.464 0.914 5.608 1.00 0.00 N ATOM 428 CA GLU A 27 3.738 -0.294 5.986 1.00 0.00 C ATOM 429 C GLU A 27 3.068 -0.903 4.753 1.00 0.00 C ATOM 430 O GLU A 27 3.017 -2.119 4.595 1.00 0.00 O ATOM 431 CB GLU A 27 2.692 0.030 7.061 1.00 0.00 C ATOM 432 CG GLU A 27 1.921 -1.183 7.561 1.00 0.00 C ATOM 433 CD GLU A 27 1.144 -0.901 8.832 1.00 0.00 C ATOM 434 OE1 GLU A 27 0.028 -0.341 8.748 1.00 0.00 O ATOM 435 OE2 GLU A 27 1.646 -1.234 9.926 1.00 0.00 O ATOM 0 H GLU A 27 4.039 1.782 5.934 1.00 0.00 H new ATOM 0 HA GLU A 27 4.441 -1.018 6.398 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.190 0.505 7.906 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.986 0.756 6.659 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.231 -1.515 6.785 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.617 -2.002 7.740 1.00 0.00 H new ATOM 442 N LEU A 28 2.580 -0.033 3.875 1.00 0.00 N ATOM 443 CA LEU A 28 1.924 -0.446 2.634 1.00 0.00 C ATOM 444 C LEU A 28 2.838 -1.346 1.787 1.00 0.00 C ATOM 445 O LEU A 28 2.409 -2.382 1.277 1.00 0.00 O ATOM 446 CB LEU A 28 1.507 0.798 1.837 1.00 0.00 C ATOM 447 CG LEU A 28 0.000 1.060 1.772 1.00 0.00 C ATOM 448 CD1 LEU A 28 -0.292 2.261 0.888 1.00 0.00 C ATOM 449 CD2 LEU A 28 -0.740 -0.169 1.264 1.00 0.00 C ATOM 0 H LEU A 28 2.627 0.978 4.001 1.00 0.00 H new ATOM 0 HA LEU A 28 1.038 -1.028 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.992 1.670 2.276 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.886 0.701 0.820 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.353 1.277 2.780 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.368 2.434 0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.204 3.142 1.296 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.078 2.070 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.809 0.040 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.384 -0.421 0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.558 -1.007 1.937 1.00 0.00 H new ATOM 461 N GLU A 29 4.100 -0.945 1.650 1.00 0.00 N ATOM 462 CA GLU A 29 5.083 -1.717 0.894 1.00 0.00 C ATOM 463 C GLU A 29 5.350 -3.052 1.584 1.00 0.00 C ATOM 464 O GLU A 29 5.455 -4.088 0.926 1.00 0.00 O ATOM 465 CB GLU A 29 6.388 -0.932 0.749 1.00 0.00 C ATOM 466 CG GLU A 29 6.458 -0.080 -0.511 1.00 0.00 C ATOM 467 CD GLU A 29 7.123 -0.800 -1.670 1.00 0.00 C ATOM 468 OE1 GLU A 29 8.319 -1.138 -1.548 1.00 0.00 O ATOM 469 OE2 GLU A 29 6.459 -1.022 -2.709 1.00 0.00 O ATOM 0 H GLU A 29 4.467 -0.084 2.056 1.00 0.00 H new ATOM 0 HA GLU A 29 4.679 -1.907 -0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 29 6.511 -0.287 1.619 1.00 0.00 H new ATOM 0 HB3 GLU A 29 7.224 -1.632 0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.450 0.214 -0.802 1.00 0.00 H new ATOM 0 HG3 GLU A 29 7.007 0.836 -0.295 1.00 0.00 H new ATOM 476 N ALA A 30 5.434 -3.030 2.915 1.00 0.00 N ATOM 477 CA ALA A 30 5.666 -4.248 3.680 1.00 0.00 C ATOM 478 C ALA A 30 4.495 -5.209 3.495 1.00 0.00 C ATOM 479 O ALA A 30 4.684 -6.410 3.293 1.00 0.00 O ATOM 480 CB ALA A 30 5.862 -3.924 5.151 1.00 0.00 C ATOM 0 H ALA A 30 5.345 -2.185 3.480 1.00 0.00 H new ATOM 0 HA ALA A 30 6.574 -4.726 3.313 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.034 -4.846 5.707 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.722 -3.265 5.267 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.971 -3.429 5.536 1.00 0.00 H new ATOM 486 N LEU A 31 3.283 -4.663 3.546 1.00 0.00 N ATOM 487 CA LEU A 31 2.076 -5.458 3.365 1.00 0.00 C ATOM 488 C LEU A 31 2.058 -6.111 1.980 1.00 0.00 C ATOM 489 O LEU A 31 1.728 -7.288 1.837 1.00 0.00 O ATOM 490 CB LEU A 31 0.818 -4.598 3.535 1.00 0.00 C ATOM 491 CG LEU A 31 0.684 -3.873 4.875 1.00 0.00 C ATOM 492 CD1 LEU A 31 -0.444 -2.855 4.815 1.00 0.00 C ATOM 493 CD2 LEU A 31 0.447 -4.864 6.001 1.00 0.00 C ATOM 0 H LEU A 31 3.113 -3.671 3.712 1.00 0.00 H new ATOM 0 HA LEU A 31 2.080 -6.235 4.129 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.798 -3.855 2.738 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.056 -5.235 3.399 1.00 0.00 H new ATOM 0 HG LEU A 31 1.617 -3.347 5.076 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.527 -2.347 5.776 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.233 -2.124 4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.382 -3.364 4.591 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.355 -4.327 6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.470 -5.420 5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.286 -5.557 6.058 1.00 0.00 H new ATOM 505 N ALA A 32 2.420 -5.333 0.963 1.00 0.00 N ATOM 506 CA ALA A 32 2.460 -5.823 -0.412 1.00 0.00 C ATOM 507 C ALA A 32 3.454 -6.980 -0.566 1.00 0.00 C ATOM 508 O ALA A 32 3.137 -8.003 -1.172 1.00 0.00 O ATOM 509 CB ALA A 32 2.816 -4.690 -1.361 1.00 0.00 C ATOM 0 H ALA A 32 2.691 -4.355 1.067 1.00 0.00 H new ATOM 0 HA ALA A 32 1.469 -6.201 -0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.843 -5.067 -2.383 1.00 0.00 H new ATOM 0 HB2 ALA A 32 2.067 -3.902 -1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.794 -4.288 -1.097 1.00 0.00 H new ATOM 515 N VAL A 33 4.655 -6.813 -0.013 1.00 0.00 N ATOM 516 CA VAL A 33 5.689 -7.851 -0.081 1.00 0.00 C ATOM 517 C VAL A 33 5.240 -9.124 0.653 1.00 0.00 C ATOM 518 O VAL A 33 5.509 -10.242 0.208 1.00 0.00 O ATOM 519 CB VAL A 33 7.025 -7.359 0.524 1.00 0.00 C ATOM 520 CG1 VAL A 33 8.093 -8.440 0.440 1.00 0.00 C ATOM 521 CG2 VAL A 33 7.501 -6.098 -0.178 1.00 0.00 C ATOM 0 H VAL A 33 4.938 -5.970 0.487 1.00 0.00 H new ATOM 0 HA VAL A 33 5.843 -8.078 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 33 6.850 -7.129 1.575 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.022 -8.068 0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.763 -9.321 0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 33 8.260 -8.707 -0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.442 -5.769 0.263 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.650 -6.306 -1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.753 -5.313 -0.064 1.00 0.00 H new ATOM 531 N ARG A 34 4.552 -8.947 1.775 1.00 0.00 N ATOM 532 CA ARG A 34 4.054 -10.076 2.561 1.00 0.00 C ATOM 533 C ARG A 34 2.930 -10.824 1.829 1.00 0.00 C ATOM 534 O ARG A 34 2.883 -12.053 1.836 1.00 0.00 O ATOM 535 CB ARG A 34 3.563 -9.586 3.924 1.00 0.00 C ATOM 536 CG ARG A 34 4.686 -9.393 4.929 1.00 0.00 C ATOM 537 CD ARG A 34 4.449 -8.187 5.825 1.00 0.00 C ATOM 538 NE ARG A 34 3.402 -8.419 6.811 1.00 0.00 N ATOM 539 CZ ARG A 34 3.623 -8.834 8.027 1.00 0.00 C ATOM 540 NH1 ARG A 34 4.822 -9.146 8.411 1.00 0.00 N ATOM 541 NH2 ARG A 34 2.635 -8.953 8.854 1.00 0.00 N ATOM 0 H ARG A 34 4.325 -8.032 2.164 1.00 0.00 H new ATOM 0 HA ARG A 34 4.878 -10.776 2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.033 -8.642 3.795 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.845 -10.302 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.780 -10.288 5.544 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.630 -9.270 4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.376 -7.932 6.338 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.179 -7.329 5.209 1.00 0.00 H new ATOM 0 HE ARG A 34 2.436 -8.246 6.533 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.603 -9.068 7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.984 -9.470 9.365 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.688 -8.723 8.554 1.00 0.00 H new ATOM 0 HH22 ARG A 34 2.803 -9.277 9.806 1.00 0.00 H new ATOM 555 N LEU A 35 2.023 -10.077 1.207 1.00 0.00 N ATOM 556 CA LEU A 35 0.907 -10.679 0.477 1.00 0.00 C ATOM 557 C LEU A 35 1.351 -11.368 -0.823 1.00 0.00 C ATOM 558 O LEU A 35 1.057 -12.545 -1.038 1.00 0.00 O ATOM 559 CB LEU A 35 -0.159 -9.630 0.174 1.00 0.00 C ATOM 560 CG LEU A 35 -0.884 -9.091 1.402 1.00 0.00 C ATOM 561 CD1 LEU A 35 -1.886 -8.021 1.003 1.00 0.00 C ATOM 562 CD2 LEU A 35 -1.568 -10.227 2.142 1.00 0.00 C ATOM 0 H LEU A 35 2.037 -9.057 1.192 1.00 0.00 H new ATOM 0 HA LEU A 35 0.488 -11.450 1.124 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.308 -8.797 -0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.894 -10.063 -0.505 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.154 -8.634 2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.394 -7.648 1.893 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.365 -7.200 0.512 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.619 -8.447 0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.083 -9.833 3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.290 -10.708 1.482 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.822 -10.957 2.458 1.00 0.00 H new ATOM 574 N GLY A 36 2.046 -10.640 -1.694 1.00 0.00 N ATOM 575 CA GLY A 36 2.497 -11.231 -2.950 1.00 0.00 C ATOM 576 C GLY A 36 2.806 -10.207 -4.041 1.00 0.00 C ATOM 577 O GLY A 36 2.593 -9.006 -3.863 1.00 0.00 O ATOM 0 H GLY A 36 2.304 -9.663 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.391 -11.826 -2.760 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.730 -11.915 -3.314 1.00 0.00 H new ATOM 581 N LYS A 37 3.282 -10.693 -5.187 1.00 0.00 N ATOM 582 CA LYS A 37 3.639 -9.825 -6.315 1.00 0.00 C ATOM 583 C LYS A 37 2.425 -9.064 -6.868 1.00 0.00 C ATOM 584 O LYS A 37 2.552 -7.917 -7.296 1.00 0.00 O ATOM 585 CB LYS A 37 4.287 -10.641 -7.434 1.00 0.00 C ATOM 586 CG LYS A 37 4.900 -9.784 -8.532 1.00 0.00 C ATOM 587 CD LYS A 37 5.441 -10.634 -9.667 1.00 0.00 C ATOM 588 CE LYS A 37 4.321 -11.280 -10.467 1.00 0.00 C ATOM 589 NZ LYS A 37 4.821 -12.387 -11.323 1.00 0.00 N ATOM 0 H LYS A 37 3.431 -11.687 -5.362 1.00 0.00 H new ATOM 0 HA LYS A 37 4.351 -9.090 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.061 -11.279 -7.007 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.538 -11.300 -7.873 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.149 -9.095 -8.919 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.704 -9.178 -8.115 1.00 0.00 H new ATOM 0 HD2 LYS A 37 6.050 -10.016 -10.327 1.00 0.00 H new ATOM 0 HD3 LYS A 37 6.094 -11.408 -9.263 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.561 -11.663 -9.785 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.839 -10.527 -11.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.028 -12.802 -11.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.528 -12.018 -11.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.258 -13.118 -10.726 1.00 0.00 H new ATOM 603 N SER A 38 1.253 -9.698 -6.859 1.00 0.00 N ATOM 604 CA SER A 38 0.029 -9.052 -7.351 1.00 0.00 C ATOM 605 C SER A 38 -0.236 -7.750 -6.601 1.00 0.00 C ATOM 606 O SER A 38 -0.649 -6.751 -7.187 1.00 0.00 O ATOM 607 CB SER A 38 -1.183 -9.978 -7.199 1.00 0.00 C ATOM 608 OG SER A 38 -1.258 -10.917 -8.261 1.00 0.00 O ATOM 0 H SER A 38 1.122 -10.651 -6.520 1.00 0.00 H new ATOM 0 HA SER A 38 0.179 -8.834 -8.408 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.121 -10.507 -6.248 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.096 -9.383 -7.173 1.00 0.00 H new ATOM 0 HG SER A 38 -2.040 -11.493 -8.133 1.00 0.00 H new ATOM 614 N TYR A 39 0.026 -7.764 -5.300 1.00 0.00 N ATOM 615 CA TYR A 39 -0.176 -6.586 -4.472 1.00 0.00 C ATOM 616 C TYR A 39 0.936 -5.558 -4.687 1.00 0.00 C ATOM 617 O TYR A 39 0.717 -4.359 -4.513 1.00 0.00 O ATOM 618 CB TYR A 39 -0.291 -6.990 -3.008 1.00 0.00 C ATOM 619 CG TYR A 39 -1.643 -7.582 -2.690 1.00 0.00 C ATOM 620 CD1 TYR A 39 -2.700 -6.768 -2.308 1.00 0.00 C ATOM 621 CD2 TYR A 39 -1.869 -8.948 -2.794 1.00 0.00 C ATOM 622 CE1 TYR A 39 -3.945 -7.298 -2.038 1.00 0.00 C ATOM 623 CE2 TYR A 39 -3.112 -9.485 -2.523 1.00 0.00 C ATOM 624 CZ TYR A 39 -4.145 -8.655 -2.147 1.00 0.00 C ATOM 625 OH TYR A 39 -5.385 -9.184 -1.881 1.00 0.00 O ATOM 0 H TYR A 39 0.379 -8.579 -4.797 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.110 -6.109 -4.769 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.487 -7.715 -2.770 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.119 -6.118 -2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.546 -5.703 -2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.061 -9.600 -3.091 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.758 -6.651 -1.743 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.273 -10.550 -2.605 1.00 0.00 H new ATOM 0 HH TYR A 39 -5.520 -9.989 -2.423 1.00 0.00 H new ATOM 635 N ARG A 40 2.127 -6.026 -5.070 1.00 0.00 N ATOM 636 CA ARG A 40 3.238 -5.117 -5.359 1.00 0.00 C ATOM 637 C ARG A 40 2.843 -4.205 -6.518 1.00 0.00 C ATOM 638 O ARG A 40 3.044 -2.994 -6.472 1.00 0.00 O ATOM 639 CB ARG A 40 4.514 -5.878 -5.740 1.00 0.00 C ATOM 640 CG ARG A 40 5.087 -6.770 -4.649 1.00 0.00 C ATOM 641 CD ARG A 40 5.344 -6.021 -3.346 1.00 0.00 C ATOM 642 NE ARG A 40 5.971 -4.709 -3.533 1.00 0.00 N ATOM 643 CZ ARG A 40 7.264 -4.510 -3.587 1.00 0.00 C ATOM 644 NH1 ARG A 40 8.090 -5.507 -3.620 1.00 0.00 N ATOM 645 NH2 ARG A 40 7.731 -3.304 -3.615 1.00 0.00 N ATOM 0 H ARG A 40 2.345 -7.016 -5.186 1.00 0.00 H new ATOM 0 HA ARG A 40 3.444 -4.539 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.304 -6.492 -6.616 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.275 -5.155 -6.033 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.398 -7.593 -4.460 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.020 -7.211 -4.999 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.398 -5.890 -2.820 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.982 -6.631 -2.707 1.00 0.00 H new ATOM 0 HE ARG A 40 5.360 -3.898 -3.627 1.00 0.00 H new ATOM 0 HH11 ARG A 40 7.736 -6.463 -3.604 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.095 -5.336 -3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.092 -2.509 -3.595 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.738 -3.148 -3.657 1.00 0.00 H new ATOM 659 N ILE A 41 2.260 -4.813 -7.552 1.00 0.00 N ATOM 660 CA ILE A 41 1.802 -4.080 -8.733 1.00 0.00 C ATOM 661 C ILE A 41 0.680 -3.096 -8.370 1.00 0.00 C ATOM 662 O ILE A 41 0.681 -1.953 -8.825 1.00 0.00 O ATOM 663 CB ILE A 41 1.305 -5.041 -9.835 1.00 0.00 C ATOM 664 CG1 ILE A 41 2.323 -6.163 -10.061 1.00 0.00 C ATOM 665 CG2 ILE A 41 1.059 -4.279 -11.129 1.00 0.00 C ATOM 666 CD1 ILE A 41 1.828 -7.262 -10.977 1.00 0.00 C ATOM 0 H ILE A 41 2.093 -5.818 -7.595 1.00 0.00 H new ATOM 0 HA ILE A 41 2.657 -3.522 -9.114 1.00 0.00 H new ATOM 0 HB ILE A 41 0.364 -5.486 -9.511 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.234 -5.736 -10.481 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.590 -6.598 -9.098 1.00 0.00 H new ATOM 0 HG21 ILE A 41 0.709 -4.969 -11.897 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.305 -3.510 -10.961 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.987 -3.811 -11.458 1.00 0.00 H new ATOM 0 HD11 ILE A 41 2.604 -8.020 -11.089 1.00 0.00 H new ATOM 0 HD12 ILE A 41 0.935 -7.717 -10.549 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.589 -6.841 -11.954 1.00 0.00 H new ATOM 678 N GLN A 42 -0.278 -3.545 -7.553 1.00 0.00 N ATOM 679 CA GLN A 42 -1.380 -2.678 -7.109 1.00 0.00 C ATOM 680 C GLN A 42 -0.821 -1.426 -6.428 1.00 0.00 C ATOM 681 O GLN A 42 -1.222 -0.294 -6.723 1.00 0.00 O ATOM 682 CB GLN A 42 -2.294 -3.415 -6.126 1.00 0.00 C ATOM 683 CG GLN A 42 -2.971 -4.650 -6.700 1.00 0.00 C ATOM 684 CD GLN A 42 -3.839 -5.362 -5.677 1.00 0.00 C ATOM 685 OE1 GLN A 42 -4.447 -4.604 -4.783 1.00 0.00 O flip ATOM 686 NE2 GLN A 42 -3.970 -6.581 -5.691 1.00 0.00 N flip ATOM 0 H GLN A 42 -0.315 -4.496 -7.187 1.00 0.00 H new ATOM 0 HA GLN A 42 -1.959 -2.395 -7.988 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -1.708 -3.709 -5.255 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -3.062 -2.725 -5.776 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -3.583 -4.361 -7.554 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -2.211 -5.339 -7.070 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -3.486 -7.138 -6.395 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -4.563 -7.038 -4.998 1.00 0.00 H new ATOM 695 N LEU A 43 0.117 -1.644 -5.510 1.00 0.00 N ATOM 696 CA LEU A 43 0.764 -0.549 -4.803 1.00 0.00 C ATOM 697 C LEU A 43 1.539 0.317 -5.794 1.00 0.00 C ATOM 698 O LEU A 43 1.405 1.532 -5.797 1.00 0.00 O ATOM 699 CB LEU A 43 1.699 -1.097 -3.727 1.00 0.00 C ATOM 700 CG LEU A 43 2.360 -0.042 -2.843 1.00 0.00 C ATOM 701 CD1 LEU A 43 1.312 0.833 -2.173 1.00 0.00 C ATOM 702 CD2 LEU A 43 3.236 -0.710 -1.803 1.00 0.00 C ATOM 0 H LEU A 43 0.444 -2.571 -5.240 1.00 0.00 H new ATOM 0 HA LEU A 43 0.004 0.064 -4.319 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.135 -1.780 -3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.480 -1.684 -4.211 1.00 0.00 H new ATOM 0 HG LEU A 43 2.983 0.595 -3.471 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.805 1.578 -1.548 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.717 1.336 -2.935 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.662 0.214 -1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 43 3.703 0.051 -1.178 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.627 -1.367 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.009 -1.295 -2.300 1.00 0.00 H new ATOM 714 N ASP A 44 2.351 -0.330 -6.630 1.00 0.00 N ATOM 715 CA ASP A 44 3.132 0.348 -7.669 1.00 0.00 C ATOM 716 C ASP A 44 2.241 1.275 -8.512 1.00 0.00 C ATOM 717 O ASP A 44 2.645 2.382 -8.871 1.00 0.00 O ATOM 718 CB ASP A 44 3.810 -0.696 -8.560 1.00 0.00 C ATOM 719 CG ASP A 44 4.664 -0.076 -9.640 1.00 0.00 C ATOM 720 OD1 ASP A 44 5.786 0.372 -9.335 1.00 0.00 O ATOM 721 OD2 ASP A 44 4.214 -0.023 -10.802 1.00 0.00 O ATOM 0 H ASP A 44 2.487 -1.341 -6.607 1.00 0.00 H new ATOM 0 HA ASP A 44 3.893 0.964 -7.190 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.429 -1.347 -7.943 1.00 0.00 H new ATOM 0 HB3 ASP A 44 3.048 -1.324 -9.021 1.00 0.00 H new ATOM 726 N GLN A 45 1.032 0.812 -8.829 1.00 0.00 N ATOM 727 CA GLN A 45 0.071 1.617 -9.583 1.00 0.00 C ATOM 728 C GLN A 45 -0.252 2.905 -8.821 1.00 0.00 C ATOM 729 O GLN A 45 -0.256 3.998 -9.390 1.00 0.00 O ATOM 730 CB GLN A 45 -1.207 0.815 -9.840 1.00 0.00 C ATOM 731 CG GLN A 45 -1.147 -0.029 -11.101 1.00 0.00 C ATOM 732 CD GLN A 45 -1.373 0.792 -12.354 1.00 0.00 C ATOM 733 OE1 GLN A 45 -2.494 0.912 -12.839 1.00 0.00 O ATOM 734 NE2 GLN A 45 -0.315 1.370 -12.884 1.00 0.00 N ATOM 0 H GLN A 45 0.695 -0.117 -8.575 1.00 0.00 H new ATOM 0 HA GLN A 45 0.513 1.882 -10.543 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.397 0.165 -8.986 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.050 1.502 -9.912 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.176 -0.520 -11.161 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -1.899 -0.816 -11.045 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.602 1.248 -12.454 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.412 1.939 -13.725 1.00 0.00 H new ATOM 743 N ALA A 46 -0.518 2.770 -7.523 1.00 0.00 N ATOM 744 CA ALA A 46 -0.797 3.930 -6.673 1.00 0.00 C ATOM 745 C ALA A 46 0.467 4.792 -6.517 1.00 0.00 C ATOM 746 O ALA A 46 0.393 6.020 -6.434 1.00 0.00 O ATOM 747 CB ALA A 46 -1.310 3.479 -5.313 1.00 0.00 C ATOM 0 H ALA A 46 -0.547 1.874 -7.037 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.570 4.534 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.513 4.352 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.227 2.905 -5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.558 2.857 -4.828 1.00 0.00 H new ATOM 753 N LYS A 47 1.626 4.132 -6.484 1.00 0.00 N ATOM 754 CA LYS A 47 2.916 4.820 -6.369 1.00 0.00 C ATOM 755 C LYS A 47 3.180 5.683 -7.607 1.00 0.00 C ATOM 756 O LYS A 47 3.761 6.758 -7.513 1.00 0.00 O ATOM 757 CB LYS A 47 4.059 3.820 -6.186 1.00 0.00 C ATOM 758 CG LYS A 47 3.847 2.844 -5.039 1.00 0.00 C ATOM 759 CD LYS A 47 5.156 2.446 -4.388 1.00 0.00 C ATOM 760 CE LYS A 47 5.989 1.603 -5.328 1.00 0.00 C ATOM 761 NZ LYS A 47 6.978 0.765 -4.603 1.00 0.00 N ATOM 0 H LYS A 47 1.699 3.116 -6.536 1.00 0.00 H new ATOM 0 HA LYS A 47 2.870 5.462 -5.489 1.00 0.00 H new ATOM 0 HB2 LYS A 47 4.187 3.257 -7.110 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.985 4.369 -6.016 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.193 3.296 -4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.340 1.953 -5.409 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.712 3.339 -4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 47 4.957 1.889 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.333 0.961 -5.916 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.511 2.253 -6.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.491 0.167 -5.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.653 1.379 -4.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.484 0.161 -3.915 1.00 0.00 H new ATOM 775 N GLU A 48 2.745 5.199 -8.769 1.00 0.00 N ATOM 776 CA GLU A 48 2.908 5.933 -10.020 1.00 0.00 C ATOM 777 C GLU A 48 1.967 7.134 -10.031 1.00 0.00 C ATOM 778 O GLU A 48 2.327 8.223 -10.472 1.00 0.00 O ATOM 779 CB GLU A 48 2.608 5.017 -11.208 1.00 0.00 C ATOM 780 CG GLU A 48 3.131 5.535 -12.537 1.00 0.00 C ATOM 781 CD GLU A 48 2.062 6.210 -13.373 1.00 0.00 C ATOM 782 OE1 GLU A 48 1.080 5.535 -13.748 1.00 0.00 O ATOM 783 OE2 GLU A 48 2.208 7.416 -13.671 1.00 0.00 O ATOM 0 H GLU A 48 2.276 4.299 -8.869 1.00 0.00 H new ATOM 0 HA GLU A 48 3.937 6.283 -10.102 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.043 4.036 -11.016 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.529 4.878 -11.283 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.940 6.242 -12.352 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.556 4.705 -13.102 1.00 0.00 H new ATOM 790 N LYS A 49 0.756 6.910 -9.531 1.00 0.00 N ATOM 791 CA LYS A 49 -0.261 7.955 -9.441 1.00 0.00 C ATOM 792 C LYS A 49 0.251 9.155 -8.630 1.00 0.00 C ATOM 793 O LYS A 49 0.139 10.306 -9.057 1.00 0.00 O ATOM 794 CB LYS A 49 -1.531 7.383 -8.797 1.00 0.00 C ATOM 795 CG LYS A 49 -2.712 8.344 -8.775 1.00 0.00 C ATOM 796 CD LYS A 49 -2.876 9.003 -7.413 1.00 0.00 C ATOM 797 CE LYS A 49 -4.211 9.722 -7.297 1.00 0.00 C ATOM 798 NZ LYS A 49 -4.331 10.847 -8.262 1.00 0.00 N ATOM 0 H LYS A 49 0.451 6.003 -9.178 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.490 8.304 -10.448 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.822 6.481 -9.335 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.302 7.084 -7.774 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -2.571 9.111 -9.536 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.624 7.805 -9.031 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -2.800 8.248 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -2.065 9.713 -7.251 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.020 9.012 -7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -4.330 10.102 -6.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.257 11.307 -8.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.576 11.539 -8.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.245 10.483 -9.232 1.00 0.00 H new ATOM 812 N TRP A 50 0.815 8.877 -7.459 1.00 0.00 N ATOM 813 CA TRP A 50 1.350 9.926 -6.593 1.00 0.00 C ATOM 814 C TRP A 50 2.802 10.277 -6.948 1.00 0.00 C ATOM 815 O TRP A 50 3.372 11.215 -6.386 1.00 0.00 O ATOM 816 CB TRP A 50 1.269 9.492 -5.129 1.00 0.00 C ATOM 817 CG TRP A 50 -0.056 9.763 -4.493 1.00 0.00 C ATOM 818 CD1 TRP A 50 -0.802 8.887 -3.761 1.00 0.00 C ATOM 819 CD2 TRP A 50 -0.794 10.990 -4.527 1.00 0.00 C ATOM 820 NE1 TRP A 50 -1.947 9.498 -3.323 1.00 0.00 N ATOM 821 CE2 TRP A 50 -1.973 10.786 -3.786 1.00 0.00 C ATOM 822 CE3 TRP A 50 -0.574 12.242 -5.108 1.00 0.00 C ATOM 823 CZ2 TRP A 50 -2.926 11.787 -3.611 1.00 0.00 C ATOM 824 CZ3 TRP A 50 -1.521 13.234 -4.936 1.00 0.00 C ATOM 825 CH2 TRP A 50 -2.684 13.001 -4.192 1.00 0.00 C ATOM 0 H TRP A 50 0.914 7.933 -7.086 1.00 0.00 H new ATOM 0 HA TRP A 50 0.742 10.818 -6.747 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.482 8.425 -5.064 1.00 0.00 H new ATOM 0 HB3 TRP A 50 2.045 10.007 -4.563 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -0.530 7.862 -3.557 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.665 9.063 -2.744 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.321 12.431 -5.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -3.824 11.611 -3.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -1.361 14.204 -5.383 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.405 13.797 -4.075 1.00 0.00 H new