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 Set 1.1: A 13 THR OG1 : rot 114:sc= 0.545 USER MOD Set 1.2: A 15 SER OG : rot 180:sc= 0.282 USER MOD Single : A 12 MET CE :methyl -144:sc= -1.61 (180deg=-5.58!) USER MOD Single : A 19 ASN : amide:sc= -2.54 K(o=-2.5,f=-3.2!) USER MOD Single : A 25 GLN : amide:sc= -1.34 K(o=-1.3,f=-3.4) USER MOD Single : A 26 GLN : amide:sc= -6.31! C(o=-6.3!,f=-3.7!) USER MOD Single : A 27 ASN : amide:sc= -0.0622 K(o=-0.062,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.842 -3.380 8.204 1.00 0.00 N ATOM 33 CA ASP A 3 4.914 -2.632 7.490 1.00 0.00 C ATOM 34 C ASP A 3 5.833 -3.632 6.789 1.00 0.00 C ATOM 35 O ASP A 3 6.372 -3.362 5.734 1.00 0.00 O ATOM 36 CB ASP A 3 5.722 -1.807 8.495 1.00 0.00 C ATOM 37 CG ASP A 3 6.815 -1.033 7.754 1.00 0.00 C ATOM 38 OD1 ASP A 3 6.824 -1.079 6.536 1.00 0.00 O ATOM 39 OD2 ASP A 3 7.624 -0.407 8.420 1.00 0.00 O ATOM 0 HA ASP A 3 4.469 -1.961 6.755 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.067 -1.116 9.025 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.168 -2.461 9.244 1.00 0.00 H new ATOM 44 N GLU A 4 6.005 -4.791 7.363 1.00 0.00 N ATOM 45 CA GLU A 4 6.874 -5.817 6.721 1.00 0.00 C ATOM 46 C GLU A 4 6.101 -6.480 5.583 1.00 0.00 C ATOM 47 O GLU A 4 6.524 -6.474 4.444 1.00 0.00 O ATOM 48 CB GLU A 4 7.265 -6.875 7.755 1.00 0.00 C ATOM 49 CG GLU A 4 8.386 -7.751 7.192 1.00 0.00 C ATOM 50 CD GLU A 4 8.700 -8.877 8.179 1.00 0.00 C ATOM 51 OE1 GLU A 4 8.046 -8.934 9.207 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.589 -9.659 7.890 1.00 0.00 O ATOM 0 H GLU A 4 5.582 -5.072 8.248 1.00 0.00 H new ATOM 0 HA GLU A 4 7.775 -5.345 6.330 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.593 -6.394 8.676 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.401 -7.490 8.007 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.087 -8.169 6.231 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.278 -7.149 7.015 1.00 0.00 H new ATOM 59 N ASP A 5 4.965 -7.048 5.883 1.00 0.00 N ATOM 60 CA ASP A 5 4.153 -7.698 4.818 1.00 0.00 C ATOM 61 C ASP A 5 3.705 -6.639 3.809 1.00 0.00 C ATOM 62 O ASP A 5 3.681 -6.872 2.617 1.00 0.00 O ATOM 63 CB ASP A 5 2.920 -8.353 5.446 1.00 0.00 C ATOM 64 CG ASP A 5 3.343 -9.612 6.208 1.00 0.00 C ATOM 65 OD1 ASP A 5 4.499 -9.984 6.103 1.00 0.00 O ATOM 66 OD2 ASP A 5 2.501 -10.181 6.884 1.00 0.00 O ATOM 0 H ASP A 5 4.565 -7.090 6.820 1.00 0.00 H new ATOM 0 HA ASP A 5 4.751 -8.457 4.314 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.428 -7.654 6.122 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.197 -8.609 4.672 1.00 0.00 H new ATOM 71 N PHE A 6 3.352 -5.475 4.280 1.00 0.00 N ATOM 72 CA PHE A 6 2.913 -4.393 3.353 1.00 0.00 C ATOM 73 C PHE A 6 4.012 -4.112 2.325 1.00 0.00 C ATOM 74 O PHE A 6 3.805 -4.229 1.133 1.00 0.00 O ATOM 75 CB PHE A 6 2.638 -3.122 4.159 1.00 0.00 C ATOM 76 CG PHE A 6 2.235 -2.008 3.222 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.214 -1.192 2.640 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.883 -1.790 2.935 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.839 -0.160 1.772 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.508 -0.758 2.067 1.00 0.00 C ATOM 81 CZ PHE A 6 1.486 0.057 1.487 1.00 0.00 C ATOM 0 H PHE A 6 3.348 -5.225 5.269 1.00 0.00 H new ATOM 0 HA PHE A 6 2.007 -4.707 2.834 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.847 -3.304 4.886 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.527 -2.835 4.721 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.258 -1.359 2.861 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.128 -2.419 3.384 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.593 0.469 1.322 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.536 -0.591 1.845 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.197 0.854 0.819 1.00 0.00 H new ATOM 91 N ARG A 7 5.175 -3.734 2.777 1.00 0.00 N ATOM 92 CA ARG A 7 6.281 -3.419 1.828 1.00 0.00 C ATOM 93 C ARG A 7 6.439 -4.555 0.813 1.00 0.00 C ATOM 94 O ARG A 7 6.769 -4.331 -0.335 1.00 0.00 O ATOM 95 CB ARG A 7 7.585 -3.247 2.613 1.00 0.00 C ATOM 96 CG ARG A 7 8.692 -2.775 1.669 1.00 0.00 C ATOM 97 CD ARG A 7 10.009 -2.670 2.439 1.00 0.00 C ATOM 98 NE ARG A 7 9.859 -1.672 3.538 1.00 0.00 N ATOM 99 CZ ARG A 7 10.738 -1.624 4.501 1.00 0.00 C ATOM 100 NH1 ARG A 7 11.753 -2.443 4.503 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.601 -0.753 5.463 1.00 0.00 N ATOM 0 H ARG A 7 5.409 -3.629 3.764 1.00 0.00 H new ATOM 0 HA ARG A 7 6.048 -2.497 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.445 -2.524 3.417 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.868 -4.191 3.079 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.799 -3.473 0.839 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.431 -1.807 1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.282 -3.642 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.813 -2.370 1.767 1.00 0.00 H new ATOM 0 HE ARG A 7 9.069 -1.027 3.536 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.861 -3.123 3.751 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.439 -2.403 5.257 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.808 -0.112 5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.287 -0.714 6.217 1.00 0.00 H new ATOM 115 N ALA A 8 6.218 -5.770 1.227 1.00 0.00 N ATOM 116 CA ALA A 8 6.355 -6.919 0.286 1.00 0.00 C ATOM 117 C ALA A 8 5.215 -6.907 -0.738 1.00 0.00 C ATOM 118 O ALA A 8 5.358 -7.395 -1.841 1.00 0.00 O ATOM 119 CB ALA A 8 6.298 -8.227 1.080 1.00 0.00 C ATOM 0 H ALA A 8 5.948 -6.019 2.178 1.00 0.00 H new ATOM 0 HA ALA A 8 7.307 -6.836 -0.239 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.398 -9.071 0.398 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.112 -8.248 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.344 -8.294 1.603 1.00 0.00 H new ATOM 125 N VAL A 9 4.077 -6.381 -0.376 1.00 0.00 N ATOM 126 CA VAL A 9 2.924 -6.374 -1.324 1.00 0.00 C ATOM 127 C VAL A 9 3.096 -5.293 -2.398 1.00 0.00 C ATOM 128 O VAL A 9 2.930 -5.552 -3.574 1.00 0.00 O ATOM 129 CB VAL A 9 1.631 -6.108 -0.551 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.475 -5.944 -1.539 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.341 -7.289 0.379 1.00 0.00 C ATOM 0 H VAL A 9 3.895 -5.956 0.533 1.00 0.00 H new ATOM 0 HA VAL A 9 2.880 -7.347 -1.814 1.00 0.00 H new ATOM 0 HB VAL A 9 1.740 -5.198 0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.448 -5.754 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.681 -5.105 -2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.367 -6.855 -2.127 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.420 -7.100 0.930 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.231 -8.199 -0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.166 -7.410 1.081 1.00 0.00 H new ATOM 161 N GLY A 11 5.902 -3.314 -2.573 1.00 0.00 N ATOM 162 CA GLY A 11 7.351 -3.082 -2.820 1.00 0.00 C ATOM 163 C GLY A 11 7.736 -1.674 -2.361 1.00 0.00 C ATOM 164 O GLY A 11 8.639 -1.063 -2.896 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.944 -3.824 -2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.572 -3.202 -3.881 1.00 0.00 H new ATOM 168 N MET A 12 7.062 -1.156 -1.372 1.00 0.00 N ATOM 169 CA MET A 12 7.392 0.213 -0.885 1.00 0.00 C ATOM 170 C MET A 12 6.772 0.425 0.497 1.00 0.00 C ATOM 171 O MET A 12 5.800 -0.212 0.857 1.00 0.00 O ATOM 172 CB MET A 12 6.837 1.254 -1.861 1.00 0.00 C ATOM 173 CG MET A 12 5.357 0.969 -2.123 1.00 0.00 C ATOM 174 SD MET A 12 4.838 1.814 -3.637 1.00 0.00 S ATOM 175 CE MET A 12 5.193 3.502 -3.089 1.00 0.00 C ATOM 0 H MET A 12 6.298 -1.620 -0.881 1.00 0.00 H new ATOM 0 HA MET A 12 8.474 0.323 -0.819 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.958 2.256 -1.449 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.395 1.225 -2.797 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.194 -0.104 -2.219 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.756 1.309 -1.280 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.442 4.181 -3.493 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.171 3.543 -2.000 1.00 0.00 H new ATOM 0 HE3 MET A 12 6.180 3.800 -3.443 1.00 0.00 H new ATOM 185 N THR A 13 7.326 1.312 1.277 1.00 0.00 N ATOM 186 CA THR A 13 6.776 1.555 2.642 1.00 0.00 C ATOM 187 C THR A 13 5.429 2.271 2.532 1.00 0.00 C ATOM 188 O THR A 13 5.164 2.972 1.576 1.00 0.00 O ATOM 189 CB THR A 13 7.750 2.430 3.433 1.00 0.00 C ATOM 190 OG1 THR A 13 8.215 3.485 2.603 1.00 0.00 O ATOM 191 CG2 THR A 13 8.936 1.587 3.904 1.00 0.00 C ATOM 0 H THR A 13 8.136 1.880 1.029 1.00 0.00 H new ATOM 0 HA THR A 13 6.640 0.602 3.153 1.00 0.00 H new ATOM 0 HB THR A 13 7.240 2.847 4.301 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.887 4.342 2.948 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.627 2.214 4.467 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.578 0.779 4.542 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.450 1.166 3.039 1.00 0.00 H new ATOM 199 N ARG A 14 4.577 2.104 3.507 1.00 0.00 N ATOM 200 CA ARG A 14 3.251 2.783 3.462 1.00 0.00 C ATOM 201 C ARG A 14 3.456 4.292 3.285 1.00 0.00 C ATOM 202 O ARG A 14 2.627 4.975 2.720 1.00 0.00 O ATOM 203 CB ARG A 14 2.493 2.521 4.766 1.00 0.00 C ATOM 204 CG ARG A 14 2.208 1.023 4.903 1.00 0.00 C ATOM 205 CD ARG A 14 1.251 0.794 6.079 1.00 0.00 C ATOM 206 NE ARG A 14 1.703 1.614 7.239 1.00 0.00 N ATOM 207 CZ ARG A 14 2.863 1.385 7.799 1.00 0.00 C ATOM 208 NH1 ARG A 14 3.622 0.415 7.365 1.00 0.00 N ATOM 209 NH2 ARG A 14 3.265 2.131 8.791 1.00 0.00 N ATOM 0 H ARG A 14 4.742 1.527 4.332 1.00 0.00 H new ATOM 0 HA ARG A 14 2.674 2.392 2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.080 2.869 5.616 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.558 3.081 4.774 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.769 0.639 3.982 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.138 0.478 5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.235 1.069 5.797 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.232 -0.262 6.349 1.00 0.00 H new ATOM 0 HE ARG A 14 1.105 2.358 7.598 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.311 -0.167 6.587 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.526 0.239 7.804 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.675 2.891 9.129 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.169 1.954 9.229 1.00 0.00 H new ATOM 223 N SER A 15 4.554 4.815 3.760 1.00 0.00 N ATOM 224 CA SER A 15 4.791 6.282 3.626 1.00 0.00 C ATOM 225 C SER A 15 4.881 6.635 2.141 1.00 0.00 C ATOM 226 O SER A 15 4.306 7.605 1.687 1.00 0.00 O ATOM 227 CB SER A 15 6.097 6.662 4.324 1.00 0.00 C ATOM 228 OG SER A 15 7.191 6.098 3.613 1.00 0.00 O ATOM 0 H SER A 15 5.293 4.294 4.232 1.00 0.00 H new ATOM 0 HA SER A 15 3.970 6.830 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.197 7.747 4.368 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.092 6.301 5.352 1.00 0.00 H new ATOM 0 HG SER A 15 8.030 6.341 4.057 1.00 0.00 H new ATOM 234 N ALA A 16 5.593 5.851 1.382 1.00 0.00 N ATOM 235 CA ALA A 16 5.719 6.136 -0.074 1.00 0.00 C ATOM 236 C ALA A 16 4.409 5.765 -0.771 1.00 0.00 C ATOM 237 O ALA A 16 3.950 6.454 -1.660 1.00 0.00 O ATOM 238 CB ALA A 16 6.863 5.306 -0.659 1.00 0.00 C ATOM 0 H ALA A 16 6.094 5.024 1.707 1.00 0.00 H new ATOM 0 HA ALA A 16 5.928 7.195 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.956 5.514 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.795 5.565 -0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.655 4.246 -0.513 1.00 0.00 H new ATOM 244 N PHE A 17 3.801 4.681 -0.368 1.00 0.00 N ATOM 245 CA PHE A 17 2.520 4.264 -1.004 1.00 0.00 C ATOM 246 C PHE A 17 1.477 5.364 -0.800 1.00 0.00 C ATOM 247 O PHE A 17 0.649 5.615 -1.653 1.00 0.00 O ATOM 248 CB PHE A 17 2.029 2.965 -0.363 1.00 0.00 C ATOM 249 CG PHE A 17 0.893 2.398 -1.181 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.143 1.860 -2.450 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.412 2.408 -0.671 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.091 1.336 -3.209 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.464 1.882 -1.431 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.213 1.345 -2.699 1.00 0.00 C ATOM 0 H PHE A 17 4.137 4.067 0.374 1.00 0.00 H new ATOM 0 HA PHE A 17 2.676 4.101 -2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.845 2.244 -0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.697 3.153 0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.149 1.850 -2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.606 2.821 0.308 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.285 0.924 -4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.470 1.891 -1.038 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.025 0.938 -3.284 1.00 0.00 H new ATOM 264 N ALA A 18 1.512 6.025 0.326 1.00 0.00 N ATOM 265 CA ALA A 18 0.526 7.112 0.580 1.00 0.00 C ATOM 266 C ALA A 18 0.681 8.195 -0.489 1.00 0.00 C ATOM 267 O ALA A 18 -0.175 9.041 -0.661 1.00 0.00 O ATOM 268 CB ALA A 18 0.786 7.721 1.961 1.00 0.00 C ATOM 0 H ALA A 18 2.180 5.859 1.079 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.485 6.705 0.545 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.065 8.517 2.149 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.682 6.950 2.724 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.796 8.130 1.994 1.00 0.00 H new ATOM 274 N ASN A 19 1.772 8.180 -1.205 1.00 0.00 N ATOM 275 CA ASN A 19 1.995 9.210 -2.259 1.00 0.00 C ATOM 276 C ASN A 19 0.899 9.119 -3.330 1.00 0.00 C ATOM 277 O ASN A 19 0.514 10.109 -3.919 1.00 0.00 O ATOM 278 CB ASN A 19 3.358 8.974 -2.913 1.00 0.00 C ATOM 279 CG ASN A 19 4.460 9.114 -1.861 1.00 0.00 C ATOM 280 OD1 ASN A 19 4.237 9.660 -0.800 1.00 0.00 O ATOM 281 ND2 ASN A 19 5.650 8.640 -2.114 1.00 0.00 N ATOM 0 H ASN A 19 2.522 7.496 -1.105 1.00 0.00 H new ATOM 0 HA ASN A 19 1.965 10.199 -1.802 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.392 7.980 -3.360 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.516 9.691 -3.718 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.392 8.728 -1.420 1.00 0.00 H new ATOM 0 HD22 ASN A 19 5.837 8.181 -3.006 1.00 0.00 H new ATOM 288 N LEU A 20 0.402 7.938 -3.592 1.00 0.00 N ATOM 289 CA LEU A 20 -0.666 7.783 -4.629 1.00 0.00 C ATOM 290 C LEU A 20 -1.960 8.453 -4.151 1.00 0.00 C ATOM 291 O LEU A 20 -2.210 8.551 -2.968 1.00 0.00 O ATOM 292 CB LEU A 20 -0.931 6.294 -4.858 1.00 0.00 C ATOM 293 CG LEU A 20 0.364 5.597 -5.273 1.00 0.00 C ATOM 294 CD1 LEU A 20 0.112 4.092 -5.388 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.826 6.140 -6.628 1.00 0.00 C ATOM 0 H LEU A 20 0.688 7.073 -3.134 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.337 8.253 -5.556 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.323 5.841 -3.948 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.689 6.164 -5.631 1.00 0.00 H new ATOM 0 HG LEU A 20 1.135 5.784 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.033 3.590 -5.684 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.219 3.704 -4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.658 3.908 -6.137 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.750 5.643 -6.924 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.057 5.952 -7.377 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.001 7.213 -6.550 1.00 0.00 H new ATOM 307 N PRO A 21 -2.784 8.903 -5.066 1.00 0.00 N ATOM 308 CA PRO A 21 -4.077 9.565 -4.724 1.00 0.00 C ATOM 309 C PRO A 21 -4.829 8.825 -3.613 1.00 0.00 C ATOM 310 O PRO A 21 -4.956 7.616 -3.631 1.00 0.00 O ATOM 311 CB PRO A 21 -4.850 9.524 -6.041 1.00 0.00 C ATOM 312 CG PRO A 21 -3.794 9.629 -7.089 1.00 0.00 C ATOM 313 CD PRO A 21 -2.591 8.848 -6.548 1.00 0.00 C ATOM 0 HA PRO A 21 -3.939 10.574 -4.336 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.419 8.600 -6.140 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.563 10.346 -6.110 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.139 9.211 -8.035 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.532 10.670 -7.277 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.580 7.822 -6.914 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.647 9.304 -6.848 1.00 0.00 H new ATOM 321 N LEU A 22 -5.310 9.546 -2.640 1.00 0.00 N ATOM 322 CA LEU A 22 -6.037 8.908 -1.502 1.00 0.00 C ATOM 323 C LEU A 22 -7.090 7.918 -2.014 1.00 0.00 C ATOM 324 O LEU A 22 -7.128 6.775 -1.602 1.00 0.00 O ATOM 325 CB LEU A 22 -6.723 9.999 -0.677 1.00 0.00 C ATOM 326 CG LEU A 22 -6.870 9.535 0.772 1.00 0.00 C ATOM 327 CD1 LEU A 22 -7.510 10.647 1.605 1.00 0.00 C ATOM 328 CD2 LEU A 22 -7.761 8.291 0.818 1.00 0.00 C ATOM 0 H LEU A 22 -5.231 10.561 -2.582 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.321 8.362 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.140 10.919 -0.717 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.703 10.224 -1.098 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.887 9.298 1.178 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.614 10.314 2.638 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.879 11.535 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.494 10.885 1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.868 7.958 1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.743 8.532 0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -7.308 7.497 0.225 1.00 0.00 H new ATOM 340 N TRP A 23 -7.957 8.346 -2.888 1.00 0.00 N ATOM 341 CA TRP A 23 -9.017 7.428 -3.398 1.00 0.00 C ATOM 342 C TRP A 23 -8.388 6.234 -4.128 1.00 0.00 C ATOM 343 O TRP A 23 -8.829 5.111 -3.987 1.00 0.00 O ATOM 344 CB TRP A 23 -9.927 8.193 -4.363 1.00 0.00 C ATOM 345 CG TRP A 23 -9.170 8.519 -5.609 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.542 9.693 -5.853 1.00 0.00 C ATOM 347 CD2 TRP A 23 -8.952 7.686 -6.785 1.00 0.00 C ATOM 348 NE1 TRP A 23 -7.951 9.633 -7.102 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.177 8.416 -7.716 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.348 6.382 -7.129 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.806 7.870 -8.946 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -8.977 5.829 -8.366 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.208 6.572 -9.272 1.00 0.00 C ATOM 0 H TRP A 23 -7.979 9.291 -3.272 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.598 7.056 -2.554 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.805 7.593 -4.604 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.286 9.109 -3.893 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.508 10.539 -5.182 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.414 10.394 -7.519 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.941 5.801 -6.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.213 8.446 -9.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.286 4.826 -8.620 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.926 6.142 -10.222 1.00 0.00 H new ATOM 364 N ARG A 24 -7.376 6.468 -4.916 1.00 0.00 N ATOM 365 CA ARG A 24 -6.740 5.347 -5.671 1.00 0.00 C ATOM 366 C ARG A 24 -6.175 4.299 -4.708 1.00 0.00 C ATOM 367 O ARG A 24 -6.329 3.111 -4.916 1.00 0.00 O ATOM 368 CB ARG A 24 -5.603 5.894 -6.533 1.00 0.00 C ATOM 369 CG ARG A 24 -5.005 4.757 -7.363 1.00 0.00 C ATOM 370 CD ARG A 24 -3.928 5.313 -8.294 1.00 0.00 C ATOM 371 NE ARG A 24 -2.605 4.737 -7.927 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.611 4.801 -8.770 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.787 5.341 -9.945 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.444 4.320 -8.441 1.00 0.00 N ATOM 0 H ARG A 24 -6.960 7.386 -5.071 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.498 4.879 -6.300 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.975 6.681 -7.189 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.835 6.341 -5.901 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.577 4.000 -6.706 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.786 4.268 -7.945 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.167 5.070 -9.329 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.896 6.400 -8.221 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.476 4.293 -7.018 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.701 5.713 -10.204 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.011 5.391 -10.605 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.308 3.894 -7.524 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.333 4.370 -9.100 1.00 0.00 H new ATOM 388 N GLN A 25 -5.507 4.716 -3.667 1.00 0.00 N ATOM 389 CA GLN A 25 -4.931 3.725 -2.711 1.00 0.00 C ATOM 390 C GLN A 25 -6.010 2.724 -2.288 1.00 0.00 C ATOM 391 O GLN A 25 -5.767 1.536 -2.216 1.00 0.00 O ATOM 392 CB GLN A 25 -4.382 4.451 -1.484 1.00 0.00 C ATOM 393 CG GLN A 25 -3.204 5.340 -1.903 1.00 0.00 C ATOM 394 CD GLN A 25 -2.716 6.139 -0.694 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.711 5.644 0.416 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.302 7.365 -0.866 1.00 0.00 N ATOM 0 H GLN A 25 -5.335 5.695 -3.437 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.119 3.186 -3.198 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.164 5.057 -1.026 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.058 3.729 -0.735 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.394 4.727 -2.299 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.510 6.017 -2.701 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.307 7.779 -1.798 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.974 7.909 -0.068 1.00 0.00 H new ATOM 405 N GLN A 26 -7.204 3.181 -2.019 1.00 0.00 N ATOM 406 CA GLN A 26 -8.287 2.228 -1.639 1.00 0.00 C ATOM 407 C GLN A 26 -8.592 1.335 -2.843 1.00 0.00 C ATOM 408 O GLN A 26 -8.872 0.161 -2.709 1.00 0.00 O ATOM 409 CB GLN A 26 -9.550 2.997 -1.246 1.00 0.00 C ATOM 410 CG GLN A 26 -9.284 3.809 0.022 1.00 0.00 C ATOM 411 CD GLN A 26 -9.069 2.861 1.204 1.00 0.00 C ATOM 412 OE1 GLN A 26 -9.703 1.827 1.294 1.00 0.00 O ATOM 413 NE2 GLN A 26 -8.194 3.169 2.123 1.00 0.00 N ATOM 0 H GLN A 26 -7.475 4.164 -2.045 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.964 1.625 -0.790 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.851 3.660 -2.057 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.373 2.302 -1.079 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.406 4.440 -0.116 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -10.125 4.473 0.224 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.661 4.036 2.050 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.043 2.543 2.914 1.00 0.00 H new ATOM 422 N ASN A 27 -8.526 1.891 -4.021 1.00 0.00 N ATOM 423 CA ASN A 27 -8.794 1.089 -5.248 1.00 0.00 C ATOM 424 C ASN A 27 -7.756 -0.031 -5.362 1.00 0.00 C ATOM 425 O ASN A 27 -8.092 -1.189 -5.518 1.00 0.00 O ATOM 426 CB ASN A 27 -8.697 2.002 -6.474 1.00 0.00 C ATOM 427 CG ASN A 27 -9.268 1.286 -7.700 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.074 0.385 -7.569 1.00 0.00 O ATOM 429 ND2 ASN A 27 -8.884 1.651 -8.893 1.00 0.00 N ATOM 0 H ASN A 27 -8.297 2.871 -4.187 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.791 0.653 -5.192 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.244 2.927 -6.294 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.657 2.276 -6.653 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.260 1.180 -9.716 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.208 2.407 -9.002 1.00 0.00 H new ATOM 436 N LEU A 28 -6.497 0.306 -5.294 1.00 0.00 N ATOM 437 CA LEU A 28 -5.434 -0.735 -5.393 1.00 0.00 C ATOM 438 C LEU A 28 -5.424 -1.606 -4.132 1.00 0.00 C ATOM 439 O LEU A 28 -5.078 -2.768 -4.176 1.00 0.00 O ATOM 440 CB LEU A 28 -4.067 -0.057 -5.526 1.00 0.00 C ATOM 441 CG LEU A 28 -4.085 0.939 -6.687 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.682 1.520 -6.872 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.510 0.221 -7.971 1.00 0.00 C ATOM 0 H LEU A 28 -6.158 1.260 -5.174 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.636 -1.357 -6.265 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.816 0.458 -4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.295 -0.808 -5.693 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.791 1.741 -6.470 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.689 2.231 -7.698 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.376 2.029 -5.958 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.981 0.715 -7.092 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.523 0.931 -8.798 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.804 -0.580 -8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.507 -0.200 -7.839 1.00 0.00 H new ATOM 455 N ARG A 29 -5.774 -1.050 -3.004 1.00 0.00 N ATOM 456 CA ARG A 29 -5.763 -1.853 -1.748 1.00 0.00 C ATOM 457 C ARG A 29 -7.017 -2.730 -1.660 1.00 0.00 C ATOM 458 O ARG A 29 -6.948 -3.877 -1.264 1.00 0.00 O ATOM 459 CB ARG A 29 -5.702 -0.912 -0.544 1.00 0.00 C ATOM 460 CG ARG A 29 -4.292 -0.323 -0.436 1.00 0.00 C ATOM 461 CD ARG A 29 -4.223 0.633 0.755 1.00 0.00 C ATOM 462 NE ARG A 29 -5.011 1.859 0.450 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.324 2.692 1.403 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.947 2.454 2.631 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.016 3.764 1.129 1.00 0.00 N ATOM 0 H ARG A 29 -6.066 -0.078 -2.898 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.887 -2.502 -1.750 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.435 -0.113 -0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.954 -1.453 0.368 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.562 -1.123 -0.315 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.037 0.206 -1.354 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.616 0.148 1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.186 0.896 0.965 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.307 2.048 -0.508 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.407 1.616 2.845 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.193 3.107 3.375 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.311 3.949 0.170 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.262 4.417 1.873 1.00 0.00 H new ATOM 479 N ARG A 30 -8.161 -2.216 -2.022 1.00 0.00 N ATOM 480 CA ARG A 30 -9.394 -3.051 -1.947 1.00 0.00 C ATOM 481 C ARG A 30 -9.249 -4.241 -2.899 1.00 0.00 C ATOM 482 O ARG A 30 -9.544 -5.367 -2.550 1.00 0.00 O ATOM 483 CB ARG A 30 -10.616 -2.216 -2.341 1.00 0.00 C ATOM 484 CG ARG A 30 -11.890 -2.938 -1.896 1.00 0.00 C ATOM 485 CD ARG A 30 -12.439 -2.276 -0.631 1.00 0.00 C ATOM 486 NE ARG A 30 -11.325 -2.051 0.332 1.00 0.00 N ATOM 487 CZ ARG A 30 -11.484 -1.237 1.339 1.00 0.00 C ATOM 488 NH1 ARG A 30 -12.619 -0.613 1.502 1.00 0.00 N ATOM 489 NH2 ARG A 30 -10.508 -1.046 2.182 1.00 0.00 N ATOM 0 H ARG A 30 -8.295 -1.264 -2.363 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.530 -3.411 -0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.562 -1.231 -1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.631 -2.060 -3.420 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.636 -2.903 -2.690 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.676 -3.990 -1.705 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.916 -1.328 -0.881 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.203 -2.908 -0.179 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.436 -2.534 0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.382 -0.762 0.842 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.743 0.023 2.290 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.621 -1.533 2.054 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.632 -0.410 2.970 1.00 0.00 H new ATOM 503 N GLU A 31 -8.785 -4.002 -4.096 1.00 0.00 N ATOM 504 CA GLU A 31 -8.601 -5.123 -5.062 1.00 0.00 C ATOM 505 C GLU A 31 -7.559 -6.095 -4.507 1.00 0.00 C ATOM 506 O GLU A 31 -7.445 -7.221 -4.950 1.00 0.00 O ATOM 507 CB GLU A 31 -8.100 -4.566 -6.398 1.00 0.00 C ATOM 508 CG GLU A 31 -9.172 -3.674 -7.025 1.00 0.00 C ATOM 509 CD GLU A 31 -10.386 -4.526 -7.403 1.00 0.00 C ATOM 510 OE1 GLU A 31 -10.241 -5.737 -7.457 1.00 0.00 O ATOM 511 OE2 GLU A 31 -11.438 -3.954 -7.630 1.00 0.00 O ATOM 0 H GLU A 31 -8.526 -3.080 -4.446 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.550 -5.638 -5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.184 -3.995 -6.243 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.855 -5.385 -7.074 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.466 -2.893 -6.324 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.774 -3.176 -7.909 1.00 0.00 H new ATOM 518 N ARG A 32 -6.785 -5.658 -3.550 1.00 0.00 N ATOM 519 CA ARG A 32 -5.732 -6.542 -2.974 1.00 0.00 C ATOM 520 C ARG A 32 -6.314 -7.410 -1.853 1.00 0.00 C ATOM 521 O ARG A 32 -5.785 -8.457 -1.536 1.00 0.00 O ATOM 522 CB ARG A 32 -4.602 -5.677 -2.415 1.00 0.00 C ATOM 523 CG ARG A 32 -3.360 -6.540 -2.197 1.00 0.00 C ATOM 524 CD ARG A 32 -2.521 -6.560 -3.476 1.00 0.00 C ATOM 525 NE ARG A 32 -1.566 -7.702 -3.424 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.941 -8.079 -4.506 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.159 -7.462 -5.636 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.098 -9.075 -4.459 1.00 0.00 N ATOM 0 H ARG A 32 -6.837 -4.725 -3.142 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.349 -7.195 -3.758 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.376 -4.864 -3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.910 -5.220 -1.474 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.771 -6.145 -1.369 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.652 -7.554 -1.925 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.169 -6.653 -4.348 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.977 -5.621 -3.582 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.401 -8.189 -2.543 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.818 -6.685 -5.674 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.670 -7.757 -6.481 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.072 -9.558 -3.577 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.391 -9.370 -5.304 1.00 0.00 H new ATOM 542 N GLY A 33 -7.394 -6.995 -1.249 1.00 0.00 N ATOM 543 CA GLY A 33 -7.987 -7.812 -0.149 1.00 0.00 C ATOM 544 C GLY A 33 -7.412 -7.370 1.199 1.00 0.00 C ATOM 545 O GLY A 33 -7.688 -7.961 2.224 1.00 0.00 O ATOM 0 H GLY A 33 -7.890 -6.131 -1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.071 -7.700 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.776 -8.868 -0.315 1.00 0.00 H new