USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 12 MET CE :methyl -139:sc= 0 (180deg=-0.0599) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.023 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -3.63! C(o=-3.6!,f=-4!) USER MOD Single : A 25 GLN : amide:sc= -1.12 K(o=-1.1,f=-0.35) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 4.595 -3.412 8.240 1.00 0.00 N ATOM 33 CA ASP A 3 5.573 -2.767 7.321 1.00 0.00 C ATOM 34 C ASP A 3 6.364 -3.855 6.596 1.00 0.00 C ATOM 35 O ASP A 3 6.751 -3.702 5.454 1.00 0.00 O ATOM 36 CB ASP A 3 6.530 -1.884 8.125 1.00 0.00 C ATOM 37 CG ASP A 3 7.379 -2.761 9.046 1.00 0.00 C ATOM 38 OD1 ASP A 3 6.933 -3.848 9.374 1.00 0.00 O ATOM 39 OD2 ASP A 3 8.460 -2.330 9.411 1.00 0.00 O ATOM 0 HA ASP A 3 5.045 -2.149 6.595 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.172 -1.317 7.451 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.966 -1.159 8.713 1.00 0.00 H new ATOM 44 N GLU A 4 6.598 -4.962 7.249 1.00 0.00 N ATOM 45 CA GLU A 4 7.347 -6.069 6.592 1.00 0.00 C ATOM 46 C GLU A 4 6.467 -6.688 5.507 1.00 0.00 C ATOM 47 O GLU A 4 6.877 -6.848 4.375 1.00 0.00 O ATOM 48 CB GLU A 4 7.699 -7.134 7.631 1.00 0.00 C ATOM 49 CG GLU A 4 8.761 -8.075 7.059 1.00 0.00 C ATOM 50 CD GLU A 4 10.095 -7.335 6.950 1.00 0.00 C ATOM 51 OE1 GLU A 4 10.283 -6.381 7.686 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.905 -7.733 6.129 1.00 0.00 O ATOM 0 H GLU A 4 6.303 -5.146 8.208 1.00 0.00 H new ATOM 0 HA GLU A 4 8.264 -5.682 6.148 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.069 -6.661 8.541 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.808 -7.698 7.905 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.870 -8.950 7.700 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.452 -8.435 6.078 1.00 0.00 H new ATOM 59 N ASP A 5 5.255 -7.033 5.845 1.00 0.00 N ATOM 60 CA ASP A 5 4.344 -7.640 4.837 1.00 0.00 C ATOM 61 C ASP A 5 3.862 -6.553 3.874 1.00 0.00 C ATOM 62 O ASP A 5 3.879 -6.720 2.671 1.00 0.00 O ATOM 63 CB ASP A 5 3.138 -8.261 5.547 1.00 0.00 C ATOM 64 CG ASP A 5 2.455 -9.263 4.615 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.909 -10.394 4.558 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.488 -8.883 3.974 1.00 0.00 O ATOM 0 H ASP A 5 4.857 -6.920 6.777 1.00 0.00 H new ATOM 0 HA ASP A 5 4.876 -8.413 4.282 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.459 -8.760 6.462 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.434 -7.482 5.839 1.00 0.00 H new ATOM 71 N PHE A 6 3.431 -5.438 4.397 1.00 0.00 N ATOM 72 CA PHE A 6 2.950 -4.334 3.520 1.00 0.00 C ATOM 73 C PHE A 6 3.997 -4.033 2.444 1.00 0.00 C ATOM 74 O PHE A 6 3.725 -4.103 1.262 1.00 0.00 O ATOM 75 CB PHE A 6 2.723 -3.081 4.366 1.00 0.00 C ATOM 76 CG PHE A 6 2.300 -1.938 3.474 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.266 -1.172 2.810 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.941 -1.644 3.311 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.873 -0.114 1.983 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.547 -0.586 2.484 1.00 0.00 C ATOM 81 CZ PHE A 6 1.514 0.181 1.820 1.00 0.00 C ATOM 0 H PHE A 6 3.391 -5.244 5.398 1.00 0.00 H new ATOM 0 HA PHE A 6 2.017 -4.633 3.042 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.957 -3.271 5.118 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.637 -2.820 4.900 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.315 -1.398 2.936 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.196 -2.234 3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.618 0.476 1.470 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.502 -0.361 2.358 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.211 0.999 1.183 1.00 0.00 H new ATOM 91 N ARG A 7 5.190 -3.691 2.844 1.00 0.00 N ATOM 92 CA ARG A 7 6.250 -3.364 1.849 1.00 0.00 C ATOM 93 C ARG A 7 6.353 -4.484 0.808 1.00 0.00 C ATOM 94 O ARG A 7 6.569 -4.236 -0.362 1.00 0.00 O ATOM 95 CB ARG A 7 7.592 -3.212 2.572 1.00 0.00 C ATOM 96 CG ARG A 7 8.666 -2.777 1.573 1.00 0.00 C ATOM 97 CD ARG A 7 9.975 -2.510 2.316 1.00 0.00 C ATOM 98 NE ARG A 7 10.554 -3.803 2.777 1.00 0.00 N ATOM 99 CZ ARG A 7 11.795 -3.860 3.177 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.530 -2.781 3.179 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.300 -4.995 3.575 1.00 0.00 N ATOM 0 H ARG A 7 5.478 -3.624 3.820 1.00 0.00 H new ATOM 0 HA ARG A 7 5.996 -2.432 1.345 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.505 -2.476 3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.875 -4.156 3.038 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.814 -3.552 0.821 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.345 -1.879 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.679 -1.996 1.662 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.795 -1.855 3.168 1.00 0.00 H new ATOM 0 HE ARG A 7 9.979 -4.646 2.780 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.134 -1.894 2.868 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.500 -2.825 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.725 -5.837 3.573 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.270 -5.040 3.888 1.00 0.00 H new ATOM 115 N ALA A 8 6.214 -5.711 1.224 1.00 0.00 N ATOM 116 CA ALA A 8 6.306 -6.844 0.259 1.00 0.00 C ATOM 117 C ALA A 8 5.113 -6.823 -0.701 1.00 0.00 C ATOM 118 O ALA A 8 5.194 -7.309 -1.812 1.00 0.00 O ATOM 119 CB ALA A 8 6.298 -8.164 1.035 1.00 0.00 C ATOM 0 H ALA A 8 6.040 -5.980 2.192 1.00 0.00 H new ATOM 0 HA ALA A 8 7.227 -6.748 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.365 -8.998 0.336 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.149 -8.191 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.374 -8.244 1.607 1.00 0.00 H new ATOM 125 N VAL A 9 3.999 -6.291 -0.278 1.00 0.00 N ATOM 126 CA VAL A 9 2.798 -6.274 -1.164 1.00 0.00 C ATOM 127 C VAL A 9 2.961 -5.256 -2.300 1.00 0.00 C ATOM 128 O VAL A 9 2.780 -5.581 -3.457 1.00 0.00 O ATOM 129 CB VAL A 9 1.563 -5.908 -0.339 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.358 -5.754 -1.271 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.280 -7.018 0.676 1.00 0.00 C ATOM 0 H VAL A 9 3.867 -5.868 0.641 1.00 0.00 H new ATOM 0 HA VAL A 9 2.683 -7.266 -1.601 1.00 0.00 H new ATOM 0 HB VAL A 9 1.742 -4.970 0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.524 -5.493 -0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.558 -4.966 -1.997 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.181 -6.693 -1.795 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.400 -6.758 1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.100 -7.955 0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.138 -7.133 1.338 1.00 0.00 H new ATOM 161 N GLY A 11 5.769 -3.279 -2.586 1.00 0.00 N ATOM 162 CA GLY A 11 7.218 -3.027 -2.822 1.00 0.00 C ATOM 163 C GLY A 11 7.576 -1.608 -2.379 1.00 0.00 C ATOM 164 O GLY A 11 8.595 -1.068 -2.763 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.817 -3.752 -2.271 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.452 -3.158 -3.879 1.00 0.00 H new ATOM 168 N MET A 12 6.751 -1.000 -1.572 1.00 0.00 N ATOM 169 CA MET A 12 7.047 0.385 -1.112 1.00 0.00 C ATOM 170 C MET A 12 6.594 0.547 0.342 1.00 0.00 C ATOM 171 O MET A 12 5.752 -0.184 0.824 1.00 0.00 O ATOM 172 CB MET A 12 6.303 1.390 -1.995 1.00 0.00 C ATOM 173 CG MET A 12 7.289 2.430 -2.526 1.00 0.00 C ATOM 174 SD MET A 12 8.361 1.668 -3.771 1.00 0.00 S ATOM 175 CE MET A 12 7.242 1.856 -5.180 1.00 0.00 C ATOM 0 H MET A 12 5.886 -1.402 -1.212 1.00 0.00 H new ATOM 0 HA MET A 12 8.119 0.568 -1.182 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.821 0.874 -2.825 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.515 1.879 -1.423 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.748 3.270 -2.962 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.890 2.828 -1.708 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.269 0.953 -5.789 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.227 2.020 -4.819 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.555 2.709 -5.782 1.00 0.00 H new ATOM 185 N THR A 13 7.150 1.497 1.043 1.00 0.00 N ATOM 186 CA THR A 13 6.746 1.710 2.462 1.00 0.00 C ATOM 187 C THR A 13 5.406 2.446 2.509 1.00 0.00 C ATOM 188 O THR A 13 5.066 3.192 1.612 1.00 0.00 O ATOM 189 CB THR A 13 7.808 2.552 3.172 1.00 0.00 C ATOM 190 OG1 THR A 13 8.175 3.643 2.341 1.00 0.00 O ATOM 191 CG2 THR A 13 9.040 1.691 3.460 1.00 0.00 C ATOM 0 H THR A 13 7.866 2.135 0.695 1.00 0.00 H new ATOM 0 HA THR A 13 6.649 0.745 2.959 1.00 0.00 H new ATOM 0 HB THR A 13 7.405 2.928 4.112 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.854 4.185 2.794 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.795 2.293 3.966 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.757 0.853 4.097 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.447 1.312 2.522 1.00 0.00 H new ATOM 199 N ARG A 14 4.644 2.247 3.550 1.00 0.00 N ATOM 200 CA ARG A 14 3.330 2.941 3.656 1.00 0.00 C ATOM 201 C ARG A 14 3.534 4.449 3.481 1.00 0.00 C ATOM 202 O ARG A 14 2.661 5.151 3.012 1.00 0.00 O ATOM 203 CB ARG A 14 2.712 2.666 5.029 1.00 0.00 C ATOM 204 CG ARG A 14 2.334 1.187 5.138 1.00 0.00 C ATOM 205 CD ARG A 14 1.588 0.947 6.455 1.00 0.00 C ATOM 206 NE ARG A 14 2.467 1.352 7.590 1.00 0.00 N ATOM 207 CZ ARG A 14 1.967 1.507 8.790 1.00 0.00 C ATOM 208 NH1 ARG A 14 0.689 1.336 8.996 1.00 0.00 N ATOM 209 NH2 ARG A 14 2.750 1.828 9.783 1.00 0.00 N ATOM 0 H ARG A 14 4.875 1.634 4.332 1.00 0.00 H new ATOM 0 HA ARG A 14 2.662 2.571 2.878 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.419 2.930 5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.829 3.288 5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.707 0.898 4.295 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.230 0.567 5.097 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.661 1.520 6.473 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.314 -0.104 6.547 1.00 0.00 H new ATOM 0 HE ARG A 14 3.462 1.509 7.431 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.077 1.081 8.221 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.303 1.457 9.932 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.749 1.958 9.623 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.363 1.949 10.719 1.00 0.00 H new ATOM 223 N SER A 15 4.682 4.955 3.849 1.00 0.00 N ATOM 224 CA SER A 15 4.928 6.418 3.696 1.00 0.00 C ATOM 225 C SER A 15 4.979 6.760 2.207 1.00 0.00 C ATOM 226 O SER A 15 4.379 7.716 1.757 1.00 0.00 O ATOM 227 CB SER A 15 6.256 6.792 4.354 1.00 0.00 C ATOM 228 OG SER A 15 6.253 6.347 5.703 1.00 0.00 O ATOM 0 H SER A 15 5.455 4.422 4.246 1.00 0.00 H new ATOM 0 HA SER A 15 4.125 6.976 4.177 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.085 6.338 3.811 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.403 7.871 4.315 1.00 0.00 H new ATOM 0 HG SER A 15 7.104 6.584 6.127 1.00 0.00 H new ATOM 234 N ALA A 16 5.684 5.977 1.438 1.00 0.00 N ATOM 235 CA ALA A 16 5.770 6.250 -0.023 1.00 0.00 C ATOM 236 C ALA A 16 4.450 5.854 -0.683 1.00 0.00 C ATOM 237 O ALA A 16 3.993 6.487 -1.614 1.00 0.00 O ATOM 238 CB ALA A 16 6.911 5.432 -0.628 1.00 0.00 C ATOM 0 H ALA A 16 6.204 5.160 1.759 1.00 0.00 H new ATOM 0 HA ALA A 16 5.960 7.310 -0.190 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.974 5.632 -1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.851 5.710 -0.151 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.723 4.370 -0.467 1.00 0.00 H new ATOM 244 N PHE A 17 3.829 4.809 -0.204 1.00 0.00 N ATOM 245 CA PHE A 17 2.537 4.370 -0.801 1.00 0.00 C ATOM 246 C PHE A 17 1.522 5.511 -0.696 1.00 0.00 C ATOM 247 O PHE A 17 0.695 5.701 -1.566 1.00 0.00 O ATOM 248 CB PHE A 17 2.012 3.148 -0.044 1.00 0.00 C ATOM 249 CG PHE A 17 0.922 2.484 -0.853 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.248 1.766 -2.011 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.413 2.584 -0.446 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.238 1.152 -2.761 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.423 1.970 -1.196 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.097 1.253 -2.353 1.00 0.00 C ATOM 0 H PHE A 17 4.162 4.241 0.575 1.00 0.00 H new ATOM 0 HA PHE A 17 2.688 4.108 -1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.824 2.444 0.139 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.625 3.449 0.930 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.278 1.686 -2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.664 3.136 0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.489 0.600 -3.655 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.453 2.050 -0.882 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.876 0.778 -2.931 1.00 0.00 H new ATOM 264 N ALA A 18 1.582 6.275 0.359 1.00 0.00 N ATOM 265 CA ALA A 18 0.628 7.409 0.513 1.00 0.00 C ATOM 266 C ALA A 18 0.829 8.397 -0.639 1.00 0.00 C ATOM 267 O ALA A 18 0.060 9.319 -0.820 1.00 0.00 O ATOM 268 CB ALA A 18 0.893 8.120 1.842 1.00 0.00 C ATOM 0 H ALA A 18 2.250 6.163 1.121 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.394 7.031 0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.196 8.950 1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.758 7.417 2.664 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.914 8.500 1.854 1.00 0.00 H new ATOM 274 N ASN A 19 1.862 8.211 -1.414 1.00 0.00 N ATOM 275 CA ASN A 19 2.123 9.138 -2.553 1.00 0.00 C ATOM 276 C ASN A 19 1.008 9.019 -3.600 1.00 0.00 C ATOM 277 O ASN A 19 0.665 9.977 -4.264 1.00 0.00 O ATOM 278 CB ASN A 19 3.462 8.775 -3.200 1.00 0.00 C ATOM 279 CG ASN A 19 4.590 8.976 -2.186 1.00 0.00 C ATOM 280 OD1 ASN A 19 4.443 9.717 -1.235 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.718 8.343 -2.350 1.00 0.00 N ATOM 0 H ASN A 19 2.539 7.455 -1.308 1.00 0.00 H new ATOM 0 HA ASN A 19 2.153 10.162 -2.180 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.445 7.740 -3.540 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.634 9.396 -4.079 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.476 8.470 -1.680 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.842 7.721 -3.148 1.00 0.00 H new ATOM 288 N LEU A 20 0.446 7.850 -3.760 1.00 0.00 N ATOM 289 CA LEU A 20 -0.645 7.670 -4.769 1.00 0.00 C ATOM 290 C LEU A 20 -1.921 8.372 -4.290 1.00 0.00 C ATOM 291 O LEU A 20 -2.132 8.541 -3.108 1.00 0.00 O ATOM 292 CB LEU A 20 -0.933 6.176 -4.936 1.00 0.00 C ATOM 293 CG LEU A 20 0.377 5.389 -4.895 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.108 3.939 -5.299 1.00 0.00 C ATOM 295 CD2 LEU A 20 1.378 6.011 -5.871 1.00 0.00 C ATOM 0 H LEU A 20 0.694 7.010 -3.237 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.329 8.101 -5.719 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.599 5.834 -4.144 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.445 5.998 -5.882 1.00 0.00 H new ATOM 0 HG LEU A 20 0.788 5.418 -3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.040 3.375 -5.271 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.606 3.495 -4.606 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.302 3.913 -6.309 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.312 5.450 -5.841 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.968 5.981 -6.881 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.568 7.046 -5.587 1.00 0.00 H new ATOM 307 N PRO A 21 -2.771 8.774 -5.203 1.00 0.00 N ATOM 308 CA PRO A 21 -4.047 9.468 -4.860 1.00 0.00 C ATOM 309 C PRO A 21 -4.775 8.794 -3.692 1.00 0.00 C ATOM 310 O PRO A 21 -4.920 7.588 -3.646 1.00 0.00 O ATOM 311 CB PRO A 21 -4.858 9.368 -6.152 1.00 0.00 C ATOM 312 CG PRO A 21 -3.830 9.396 -7.233 1.00 0.00 C ATOM 313 CD PRO A 21 -2.628 8.618 -6.684 1.00 0.00 C ATOM 0 HA PRO A 21 -3.888 10.494 -4.529 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.444 8.450 -6.184 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.559 10.197 -6.247 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.209 8.937 -8.146 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.552 10.420 -7.483 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.655 7.570 -6.983 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.684 9.028 -7.043 1.00 0.00 H new ATOM 321 N LEU A 22 -5.216 9.570 -2.742 1.00 0.00 N ATOM 322 CA LEU A 22 -5.907 8.998 -1.548 1.00 0.00 C ATOM 323 C LEU A 22 -7.024 8.037 -1.973 1.00 0.00 C ATOM 324 O LEU A 22 -7.175 6.969 -1.414 1.00 0.00 O ATOM 325 CB LEU A 22 -6.508 10.142 -0.727 1.00 0.00 C ATOM 326 CG LEU A 22 -7.138 9.586 0.550 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.047 8.987 1.441 1.00 0.00 C ATOM 328 CD2 LEU A 22 -7.842 10.718 1.302 1.00 0.00 C ATOM 0 H LEU A 22 -5.127 10.586 -2.740 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.182 8.443 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.734 10.867 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.260 10.668 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.861 8.812 0.291 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.497 8.591 2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.542 8.183 0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.324 9.760 1.701 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.292 10.324 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.117 11.490 1.560 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.619 11.147 0.669 1.00 0.00 H new ATOM 340 N TRP A 23 -7.817 8.410 -2.937 1.00 0.00 N ATOM 341 CA TRP A 23 -8.932 7.518 -3.373 1.00 0.00 C ATOM 342 C TRP A 23 -8.380 6.286 -4.101 1.00 0.00 C ATOM 343 O TRP A 23 -8.859 5.184 -3.922 1.00 0.00 O ATOM 344 CB TRP A 23 -9.860 8.292 -4.312 1.00 0.00 C ATOM 345 CG TRP A 23 -9.156 8.559 -5.603 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.510 9.707 -5.912 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.014 7.684 -6.759 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.981 9.593 -7.186 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.265 8.364 -7.749 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.457 6.380 -7.042 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.967 7.770 -8.975 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.160 5.780 -8.276 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.416 6.474 -9.241 1.00 0.00 C ATOM 0 H TRP A 23 -7.743 9.293 -3.443 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.485 7.187 -2.494 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.770 7.720 -4.494 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.161 9.232 -3.849 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.422 10.571 -5.270 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.447 10.327 -7.652 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.030 5.836 -6.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.393 8.308 -9.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.506 4.778 -8.483 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.190 6.007 -10.188 1.00 0.00 H new ATOM 364 N ARG A 24 -7.390 6.464 -4.931 1.00 0.00 N ATOM 365 CA ARG A 24 -6.827 5.303 -5.685 1.00 0.00 C ATOM 366 C ARG A 24 -6.230 4.271 -4.722 1.00 0.00 C ATOM 367 O ARG A 24 -6.385 3.080 -4.909 1.00 0.00 O ATOM 368 CB ARG A 24 -5.731 5.794 -6.631 1.00 0.00 C ATOM 369 CG ARG A 24 -5.233 4.621 -7.478 1.00 0.00 C ATOM 370 CD ARG A 24 -4.259 5.133 -8.539 1.00 0.00 C ATOM 371 NE ARG A 24 -2.882 5.180 -7.973 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.856 5.309 -8.768 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.035 5.364 -10.059 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.650 5.376 -8.272 1.00 0.00 N ATOM 0 H ARG A 24 -6.945 7.362 -5.121 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.632 4.835 -6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.117 6.584 -7.275 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.907 6.222 -6.060 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.741 3.884 -6.843 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.075 4.120 -7.955 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.282 4.481 -9.413 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.559 6.126 -8.874 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.742 5.111 -6.965 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.977 5.306 -10.446 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.233 5.465 -10.681 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.510 5.327 -7.263 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.152 5.477 -8.894 1.00 0.00 H new ATOM 388 N GLN A 25 -5.535 4.707 -3.708 1.00 0.00 N ATOM 389 CA GLN A 25 -4.930 3.733 -2.752 1.00 0.00 C ATOM 390 C GLN A 25 -5.986 2.714 -2.313 1.00 0.00 C ATOM 391 O GLN A 25 -5.711 1.535 -2.208 1.00 0.00 O ATOM 392 CB GLN A 25 -4.381 4.476 -1.535 1.00 0.00 C ATOM 393 CG GLN A 25 -3.162 5.307 -1.953 1.00 0.00 C ATOM 394 CD GLN A 25 -2.618 6.057 -0.737 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.666 7.272 -0.685 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.100 5.381 0.249 1.00 0.00 N ATOM 0 H GLN A 25 -5.360 5.690 -3.499 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.112 3.207 -3.244 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.150 5.124 -1.114 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.101 3.766 -0.757 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.391 4.658 -2.369 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.440 6.013 -2.735 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.060 4.363 0.204 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.734 5.870 1.066 1.00 0.00 H new ATOM 405 N GLN A 26 -7.193 3.145 -2.064 1.00 0.00 N ATOM 406 CA GLN A 26 -8.257 2.172 -1.681 1.00 0.00 C ATOM 407 C GLN A 26 -8.491 1.221 -2.856 1.00 0.00 C ATOM 408 O GLN A 26 -8.704 0.037 -2.684 1.00 0.00 O ATOM 409 CB GLN A 26 -9.557 2.912 -1.360 1.00 0.00 C ATOM 410 CG GLN A 26 -9.360 3.783 -0.118 1.00 0.00 C ATOM 411 CD GLN A 26 -10.648 4.561 0.172 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.515 4.662 -0.674 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.809 5.118 1.342 1.00 0.00 N ATOM 0 H GLN A 26 -7.487 4.121 -2.108 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.943 1.615 -0.798 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.853 3.531 -2.207 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.362 2.197 -1.191 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.098 3.160 0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.532 4.475 -0.274 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.081 5.033 2.052 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.662 5.638 1.546 1.00 0.00 H new ATOM 422 N ASN A 27 -8.442 1.738 -4.052 1.00 0.00 N ATOM 423 CA ASN A 27 -8.632 0.878 -5.253 1.00 0.00 C ATOM 424 C ASN A 27 -7.542 -0.199 -5.287 1.00 0.00 C ATOM 425 O ASN A 27 -7.818 -1.369 -5.463 1.00 0.00 O ATOM 426 CB ASN A 27 -8.529 1.745 -6.513 1.00 0.00 C ATOM 427 CG ASN A 27 -9.041 0.962 -7.723 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.206 0.625 -7.793 1.00 0.00 O ATOM 429 ND2 ASN A 27 -8.215 0.659 -8.687 1.00 0.00 N ATOM 0 H ASN A 27 -8.278 2.725 -4.250 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.612 0.402 -5.212 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.111 2.658 -6.386 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.494 2.047 -6.675 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.548 0.139 -9.499 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.237 0.942 -8.628 1.00 0.00 H new ATOM 436 N LEU A 28 -6.307 0.190 -5.128 1.00 0.00 N ATOM 437 CA LEU A 28 -5.198 -0.807 -5.135 1.00 0.00 C ATOM 438 C LEU A 28 -5.216 -1.631 -3.844 1.00 0.00 C ATOM 439 O LEU A 28 -4.824 -2.781 -3.829 1.00 0.00 O ATOM 440 CB LEU A 28 -3.856 -0.076 -5.228 1.00 0.00 C ATOM 441 CG LEU A 28 -3.875 0.915 -6.392 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.475 1.508 -6.570 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.286 0.189 -7.676 1.00 0.00 C ATOM 0 H LEU A 28 -6.017 1.158 -4.993 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.330 -1.469 -5.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.655 0.451 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.050 -0.796 -5.367 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.589 1.712 -6.182 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.482 2.216 -7.399 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.179 2.023 -5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.765 0.708 -6.782 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.299 0.896 -8.505 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.572 -0.606 -7.889 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.280 -0.240 -7.549 1.00 0.00 H new ATOM 455 N ARG A 29 -5.639 -1.050 -2.755 1.00 0.00 N ATOM 456 CA ARG A 29 -5.662 -1.808 -1.472 1.00 0.00 C ATOM 457 C ARG A 29 -6.927 -2.668 -1.377 1.00 0.00 C ATOM 458 O ARG A 29 -6.858 -3.848 -1.093 1.00 0.00 O ATOM 459 CB ARG A 29 -5.614 -0.825 -0.300 1.00 0.00 C ATOM 460 CG ARG A 29 -4.214 -0.206 -0.220 1.00 0.00 C ATOM 461 CD ARG A 29 -4.127 0.715 0.997 1.00 0.00 C ATOM 462 NE ARG A 29 -5.054 1.867 0.809 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.367 2.628 1.822 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.870 2.383 3.003 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.178 3.635 1.651 1.00 0.00 N ATOM 0 H ARG A 29 -5.969 -0.086 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.794 -2.466 -1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.363 -0.044 -0.433 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.852 -1.339 0.631 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.462 -0.992 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.002 0.356 -1.129 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.389 0.167 1.902 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.105 1.072 1.125 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.444 2.061 -0.113 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.236 1.596 3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.116 2.979 3.793 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.566 3.826 0.727 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.424 4.231 2.441 1.00 0.00 H new ATOM 479 N ARG A 30 -8.080 -2.104 -1.611 1.00 0.00 N ATOM 480 CA ARG A 30 -9.324 -2.923 -1.531 1.00 0.00 C ATOM 481 C ARG A 30 -9.234 -4.067 -2.544 1.00 0.00 C ATOM 482 O ARG A 30 -9.556 -5.199 -2.245 1.00 0.00 O ATOM 483 CB ARG A 30 -10.544 -2.050 -1.839 1.00 0.00 C ATOM 484 CG ARG A 30 -11.822 -2.840 -1.548 1.00 0.00 C ATOM 485 CD ARG A 30 -13.040 -1.939 -1.751 1.00 0.00 C ATOM 486 NE ARG A 30 -12.933 -0.754 -0.853 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.001 -0.905 0.441 1.00 0.00 C ATOM 488 NH1 ARG A 30 -13.171 -2.093 0.952 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.900 0.134 1.223 1.00 0.00 N ATOM 0 H ARG A 30 -8.215 -1.122 -1.852 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.430 -3.331 -0.526 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.518 -1.144 -1.234 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.527 -1.737 -2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.884 -3.706 -2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.803 -3.218 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.099 -1.617 -2.791 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.955 -2.491 -1.536 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.806 0.177 -1.251 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.251 -2.905 0.340 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -13.224 -2.210 1.964 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.768 1.063 0.823 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.953 0.018 2.235 1.00 0.00 H new ATOM 503 N GLU A 31 -8.783 -3.782 -3.736 1.00 0.00 N ATOM 504 CA GLU A 31 -8.643 -4.859 -4.757 1.00 0.00 C ATOM 505 C GLU A 31 -7.660 -5.912 -4.242 1.00 0.00 C ATOM 506 O GLU A 31 -7.641 -7.037 -4.699 1.00 0.00 O ATOM 507 CB GLU A 31 -8.096 -4.262 -6.057 1.00 0.00 C ATOM 508 CG GLU A 31 -8.163 -5.302 -7.176 1.00 0.00 C ATOM 509 CD GLU A 31 -6.959 -6.240 -7.071 1.00 0.00 C ATOM 510 OE1 GLU A 31 -5.873 -5.751 -6.806 1.00 0.00 O ATOM 511 OE2 GLU A 31 -7.144 -7.432 -7.257 1.00 0.00 O ATOM 0 H GLU A 31 -8.506 -2.851 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.616 -5.314 -4.943 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.673 -3.380 -6.334 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.066 -3.936 -5.913 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.089 -5.872 -7.103 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.169 -4.807 -8.147 1.00 0.00 H new ATOM 518 N ARG A 32 -6.831 -5.544 -3.303 1.00 0.00 N ATOM 519 CA ARG A 32 -5.828 -6.509 -2.767 1.00 0.00 C ATOM 520 C ARG A 32 -6.470 -7.424 -1.719 1.00 0.00 C ATOM 521 O ARG A 32 -5.972 -8.495 -1.437 1.00 0.00 O ATOM 522 CB ARG A 32 -4.676 -5.731 -2.130 1.00 0.00 C ATOM 523 CG ARG A 32 -3.452 -6.639 -2.012 1.00 0.00 C ATOM 524 CD ARG A 32 -2.623 -6.547 -3.293 1.00 0.00 C ATOM 525 NE ARG A 32 -1.615 -7.643 -3.311 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.984 -7.932 -4.416 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.242 -7.267 -5.509 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.095 -8.888 -4.429 1.00 0.00 N ATOM 0 H ARG A 32 -6.805 -4.615 -2.883 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.455 -7.125 -3.585 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.436 -4.856 -2.734 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.969 -5.368 -1.145 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.848 -6.344 -1.154 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.765 -7.669 -1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.272 -6.621 -4.165 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.125 -5.579 -3.348 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.418 -8.168 -2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.937 -6.521 -5.500 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.748 -7.494 -6.372 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.106 -9.409 -3.575 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.398 -9.114 -5.293 1.00 0.00 H new ATOM 542 N GLY A 33 -7.567 -7.020 -1.137 1.00 0.00 N ATOM 543 CA GLY A 33 -8.219 -7.883 -0.109 1.00 0.00 C ATOM 544 C GLY A 33 -7.740 -7.481 1.289 1.00 0.00 C ATOM 545 O GLY A 33 -8.195 -8.008 2.285 1.00 0.00 O ATOM 0 H GLY A 33 -8.038 -6.135 -1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.303 -7.785 -0.174 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.982 -8.930 -0.297 1.00 0.00 H new