USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 72:sc= 1.29 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0.936 (180deg=0.745) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 21.006 34.033 21.103 1.00 0.00 N ATOM 2 CA ALA A 1 21.250 32.583 21.160 1.00 0.00 C ATOM 3 C ALA A 1 20.061 31.880 21.794 1.00 0.00 C ATOM 4 O ALA A 1 19.793 32.071 22.980 1.00 0.00 O ATOM 5 CB ALA A 1 22.540 32.260 21.924 1.00 0.00 C ATOM 0 H1 ALA A 1 21.824 34.506 20.668 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.155 34.220 20.534 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.866 34.400 22.066 1.00 0.00 H new ATOM 0 HA ALA A 1 21.375 32.220 20.140 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.689 31.180 21.947 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.386 32.733 21.425 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.463 32.637 22.944 1.00 0.00 H new ATOM 13 N PHE A 2 19.377 31.028 21.029 1.00 0.00 N ATOM 14 CA PHE A 2 18.186 30.275 21.469 1.00 0.00 C ATOM 15 C PHE A 2 18.514 28.962 22.210 1.00 0.00 C ATOM 16 O PHE A 2 17.642 28.130 22.458 1.00 0.00 O ATOM 17 CB PHE A 2 17.281 30.017 20.253 1.00 0.00 C ATOM 18 CG PHE A 2 16.957 31.270 19.464 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.258 31.352 18.091 1.00 0.00 C ATOM 20 CD2 PHE A 2 16.380 32.373 20.115 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.993 32.535 17.383 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.122 33.558 19.408 1.00 0.00 C ATOM 23 CZ PHE A 2 16.425 33.642 18.038 1.00 0.00 C ATOM 0 H PHE A 2 19.636 30.833 20.062 1.00 0.00 H new ATOM 0 HA PHE A 2 17.666 30.889 22.204 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.768 29.298 19.594 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.351 29.560 20.592 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.693 30.504 17.582 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.134 32.309 21.165 1.00 0.00 H new ATOM 0 HE1 PHE A 2 17.227 32.595 16.330 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.690 34.407 19.918 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.223 34.551 17.492 1.00 0.00 H new ATOM 33 N CYS A 3 19.797 28.771 22.507 1.00 0.00 N ATOM 34 CA CYS A 3 20.418 27.554 23.018 1.00 0.00 C ATOM 35 C CYS A 3 20.798 27.730 24.496 1.00 0.00 C ATOM 36 O CYS A 3 21.678 28.532 24.810 1.00 0.00 O ATOM 37 CB CYS A 3 21.652 27.300 22.137 1.00 0.00 C ATOM 38 SG CYS A 3 22.628 25.821 22.497 1.00 0.00 S ATOM 0 H CYS A 3 20.480 29.519 22.387 1.00 0.00 H new ATOM 0 HA CYS A 3 19.739 26.702 22.976 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.322 27.244 21.100 1.00 0.00 H new ATOM 0 HB3 CYS A 3 22.309 28.166 22.216 1.00 0.00 H new ATOM 43 N ASN A 4 20.158 27.006 25.418 1.00 0.00 N ATOM 44 CA ASN A 4 20.305 27.234 26.867 1.00 0.00 C ATOM 45 C ASN A 4 21.606 26.723 27.503 1.00 0.00 C ATOM 46 O ASN A 4 21.886 26.999 28.669 1.00 0.00 O ATOM 47 CB ASN A 4 19.060 26.716 27.603 1.00 0.00 C ATOM 48 CG ASN A 4 17.849 27.581 27.320 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.624 28.599 27.962 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.082 27.250 26.316 1.00 0.00 N ATOM 0 H ASN A 4 19.522 26.243 25.186 1.00 0.00 H new ATOM 0 HA ASN A 4 20.387 28.315 26.985 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.855 25.690 27.297 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.252 26.696 28.676 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.290 27.841 26.063 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.275 26.401 25.785 1.00 0.00 H new ATOM 57 N LEU A 5 22.406 26.034 26.697 1.00 0.00 N ATOM 58 CA LEU A 5 23.758 25.500 26.851 1.00 0.00 C ATOM 59 C LEU A 5 23.983 24.522 28.026 1.00 0.00 C ATOM 60 O LEU A 5 24.836 23.643 27.950 1.00 0.00 O ATOM 61 CB LEU A 5 24.684 26.725 26.817 1.00 0.00 C ATOM 62 CG LEU A 5 26.169 26.410 26.987 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.745 25.583 25.837 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.981 27.702 27.087 1.00 0.00 C ATOM 0 H LEU A 5 22.061 25.799 25.766 1.00 0.00 H new ATOM 0 HA LEU A 5 23.986 24.816 26.034 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.543 27.243 25.868 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.381 27.414 27.605 1.00 0.00 H new ATOM 0 HG LEU A 5 26.243 25.824 27.903 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.803 25.394 26.019 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.213 24.634 25.769 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.630 26.131 24.902 1.00 0.00 H new ATOM 0 HD21 LEU A 5 28.037 27.460 27.208 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.845 28.289 26.178 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.641 28.280 27.946 1.00 0.00 H new ATOM 76 N ARG A 6 23.195 24.633 29.088 1.00 0.00 N ATOM 77 CA ARG A 6 23.305 23.923 30.365 1.00 0.00 C ATOM 78 C ARG A 6 23.063 22.416 30.234 1.00 0.00 C ATOM 79 O ARG A 6 23.827 21.622 30.783 1.00 0.00 O ATOM 80 CB ARG A 6 22.282 24.577 31.301 1.00 0.00 C ATOM 81 CG ARG A 6 22.499 24.252 32.783 1.00 0.00 C ATOM 82 CD ARG A 6 21.276 24.690 33.599 1.00 0.00 C ATOM 83 NE ARG A 6 20.127 23.778 33.407 1.00 0.00 N ATOM 84 CZ ARG A 6 19.925 22.629 34.033 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.756 22.170 34.931 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.882 21.905 33.752 1.00 0.00 N ATOM 0 H ARG A 6 22.399 25.271 29.083 1.00 0.00 H new ATOM 0 HA ARG A 6 24.319 24.005 30.755 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.321 25.658 31.167 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.282 24.255 31.011 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.667 23.182 32.909 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.392 24.760 33.149 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.539 24.725 34.656 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.989 25.701 33.309 1.00 0.00 H new ATOM 0 HE ARG A 6 19.422 24.062 32.726 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.593 22.701 35.170 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.567 21.280 35.393 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.216 22.222 33.047 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.730 21.020 34.236 1.00 0.00 H new ATOM 100 N ARG A 7 22.039 22.000 29.479 1.00 0.00 N ATOM 101 CA ARG A 7 21.762 20.570 29.215 1.00 0.00 C ATOM 102 C ARG A 7 22.824 19.931 28.315 1.00 0.00 C ATOM 103 O ARG A 7 23.159 18.756 28.485 1.00 0.00 O ATOM 104 CB ARG A 7 20.329 20.378 28.691 1.00 0.00 C ATOM 105 CG ARG A 7 19.986 18.883 28.552 1.00 0.00 C ATOM 106 CD ARG A 7 18.481 18.576 28.593 1.00 0.00 C ATOM 107 NE ARG A 7 17.896 18.735 29.941 1.00 0.00 N ATOM 108 CZ ARG A 7 18.065 17.956 30.996 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.857 16.924 30.977 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.437 18.206 32.106 1.00 0.00 N ATOM 0 H ARG A 7 21.378 22.636 29.033 1.00 0.00 H new ATOM 0 HA ARG A 7 21.827 20.035 30.162 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.623 20.855 29.371 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.223 20.870 27.724 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.395 18.514 27.612 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.480 18.332 29.353 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.962 19.236 27.898 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.314 17.555 28.249 1.00 0.00 H new ATOM 0 HE ARG A 7 17.288 19.543 30.073 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.373 16.693 30.128 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.962 16.346 31.811 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.809 19.007 32.167 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.572 17.601 32.916 1.00 0.00 H new ATOM 124 N CYS A 8 23.410 20.709 27.410 1.00 0.00 N ATOM 125 CA CYS A 8 24.585 20.293 26.647 1.00 0.00 C ATOM 126 C CYS A 8 25.813 20.141 27.564 1.00 0.00 C ATOM 127 O CYS A 8 26.445 19.087 27.585 1.00 0.00 O ATOM 128 CB CYS A 8 24.826 21.305 25.527 1.00 0.00 C ATOM 129 SG CYS A 8 26.235 20.948 24.454 1.00 0.00 S ATOM 0 H CYS A 8 23.083 21.648 27.184 1.00 0.00 H new ATOM 0 HA CYS A 8 24.411 19.313 26.202 1.00 0.00 H new ATOM 0 HB2 CYS A 8 23.928 21.363 24.912 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.970 22.289 25.974 1.00 0.00 H new ATOM 134 N GLU A 9 26.094 21.146 28.400 1.00 0.00 N ATOM 135 CA GLU A 9 27.202 21.170 29.362 1.00 0.00 C ATOM 136 C GLU A 9 27.185 19.964 30.306 1.00 0.00 C ATOM 137 O GLU A 9 28.194 19.266 30.418 1.00 0.00 O ATOM 138 CB GLU A 9 27.136 22.471 30.183 1.00 0.00 C ATOM 139 CG GLU A 9 27.732 23.682 29.457 1.00 0.00 C ATOM 140 CD GLU A 9 29.236 23.795 29.708 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.913 22.745 29.759 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.728 24.934 29.904 1.00 0.00 O1- ATOM 0 H GLU A 9 25.534 21.998 28.426 1.00 0.00 H new ATOM 0 HA GLU A 9 28.131 21.123 28.794 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.096 22.682 30.432 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.666 22.325 31.124 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.545 23.595 28.387 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.235 24.592 29.794 1.00 0.00 H new ATOM 149 N LEU A 10 26.047 19.672 30.944 1.00 0.00 N ATOM 150 CA LEU A 10 25.919 18.525 31.851 1.00 0.00 C ATOM 151 C LEU A 10 26.002 17.174 31.115 1.00 0.00 C ATOM 152 O LEU A 10 26.459 16.187 31.693 1.00 0.00 O ATOM 153 CB LEU A 10 24.654 18.698 32.713 1.00 0.00 C ATOM 154 CG LEU A 10 23.295 18.466 32.020 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.840 17.003 32.009 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.206 19.275 32.731 1.00 0.00 C ATOM 0 H LEU A 10 25.192 20.220 30.848 1.00 0.00 H new ATOM 0 HA LEU A 10 26.775 18.504 32.526 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.724 18.013 33.558 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.658 19.709 33.121 1.00 0.00 H new ATOM 0 HG LEU A 10 23.440 18.781 30.987 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.877 16.925 31.504 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.576 16.397 31.481 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.742 16.645 33.034 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.248 19.108 32.238 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.139 18.958 33.772 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.455 20.335 32.690 1.00 0.00 H new ATOM 168 N SER A 11 25.622 17.125 29.833 1.00 0.00 N ATOM 169 CA SER A 11 25.807 15.936 28.988 1.00 0.00 C ATOM 170 C SER A 11 27.282 15.718 28.634 1.00 0.00 C ATOM 171 O SER A 11 27.766 14.585 28.664 1.00 0.00 O ATOM 172 CB SER A 11 24.970 16.033 27.704 1.00 0.00 C ATOM 173 OG SER A 11 23.590 16.164 28.012 1.00 0.00 O ATOM 0 H SER A 11 25.178 17.907 29.351 1.00 0.00 H new ATOM 0 HA SER A 11 25.464 15.078 29.567 1.00 0.00 H new ATOM 0 HB2 SER A 11 25.299 16.888 27.114 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.128 15.144 27.093 1.00 0.00 H new ATOM 0 HG SER A 11 23.420 17.057 28.379 1.00 0.00 H new ATOM 179 N CYS A 12 28.030 16.787 28.347 1.00 0.00 N ATOM 180 CA CYS A 12 29.478 16.725 28.143 1.00 0.00 C ATOM 181 C CYS A 12 30.228 16.395 29.451 1.00 0.00 C ATOM 182 O CYS A 12 31.208 15.646 29.424 1.00 0.00 O ATOM 183 CB CYS A 12 29.950 18.043 27.517 1.00 0.00 C ATOM 184 SG CYS A 12 29.179 18.472 25.934 1.00 0.00 S ATOM 0 H CYS A 12 27.644 17.726 28.249 1.00 0.00 H new ATOM 0 HA CYS A 12 29.710 15.910 27.457 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.760 18.850 28.225 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.029 17.992 27.374 1.00 0.00 H new ATOM 189 N ARG A 13 29.725 16.845 30.611 1.00 0.00 N ATOM 190 CA ARG A 13 30.270 16.530 31.947 1.00 0.00 C ATOM 191 C ARG A 13 30.247 15.031 32.266 1.00 0.00 C ATOM 192 O ARG A 13 31.171 14.539 32.909 1.00 0.00 O ATOM 193 CB ARG A 13 29.507 17.344 33.001 1.00 0.00 C ATOM 194 CG ARG A 13 30.170 17.311 34.387 1.00 0.00 C ATOM 195 CD ARG A 13 29.417 18.188 35.396 1.00 0.00 C ATOM 196 NE ARG A 13 29.393 19.608 34.989 1.00 0.00 N ATOM 197 CZ ARG A 13 28.407 20.469 35.173 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.311 20.155 35.802 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.508 21.686 34.727 1.00 0.00 N ATOM 0 H ARG A 13 28.907 17.454 30.650 1.00 0.00 H new ATOM 0 HA ARG A 13 31.323 16.810 31.959 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.430 18.379 32.666 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.490 16.959 33.082 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.203 16.284 34.751 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.202 17.653 34.305 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.395 17.824 35.500 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.888 18.100 36.375 1.00 0.00 H new ATOM 0 HE ARG A 13 30.225 19.961 34.516 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.189 19.213 36.175 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.575 20.851 35.922 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.351 21.980 34.233 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.745 22.347 34.871 1.00 0.00 H new ATOM 213 N SER A 14 29.275 14.277 31.749 1.00 0.00 N ATOM 214 CA SER A 14 29.267 12.805 31.840 1.00 0.00 C ATOM 215 C SER A 14 30.461 12.146 31.123 1.00 0.00 C ATOM 216 O SER A 14 30.943 11.104 31.574 1.00 0.00 O ATOM 217 CB SER A 14 27.941 12.255 31.296 1.00 0.00 C ATOM 218 OG SER A 14 26.858 12.783 32.045 1.00 0.00 O ATOM 0 H SER A 14 28.470 14.663 31.255 1.00 0.00 H new ATOM 0 HA SER A 14 29.367 12.551 32.895 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.831 12.520 30.244 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.938 11.166 31.353 1.00 0.00 H new ATOM 0 HG SER A 14 26.014 12.430 31.693 1.00 0.00 H new ATOM 224 N LEU A 15 30.992 12.774 30.063 1.00 0.00 N ATOM 225 CA LEU A 15 32.249 12.401 29.384 1.00 0.00 C ATOM 226 C LEU A 15 33.490 12.983 30.095 1.00 0.00 C ATOM 227 O LEU A 15 34.582 12.417 30.042 1.00 0.00 O ATOM 228 CB LEU A 15 32.242 12.926 27.932 1.00 0.00 C ATOM 229 CG LEU A 15 30.929 12.811 27.141 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.096 13.494 25.785 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.510 11.359 26.917 1.00 0.00 C ATOM 0 H LEU A 15 30.544 13.585 29.637 1.00 0.00 H new ATOM 0 HA LEU A 15 32.308 11.313 29.407 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.531 13.977 27.953 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.016 12.394 27.378 1.00 0.00 H new ATOM 0 HG LEU A 15 30.149 13.296 27.729 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.167 13.415 25.221 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.341 14.546 25.935 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.900 13.010 25.230 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.577 11.332 26.354 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.287 10.838 26.357 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.367 10.869 27.880 1.00 0.00 H new ATOM 243 N GLY A 16 33.315 14.141 30.739 1.00 0.00 N ATOM 244 CA GLY A 16 34.326 14.873 31.502 1.00 0.00 C ATOM 245 C GLY A 16 34.785 16.194 30.877 1.00 0.00 C ATOM 246 O GLY A 16 35.729 16.802 31.385 1.00 0.00 O ATOM 0 H GLY A 16 32.413 14.618 30.741 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.930 15.078 32.496 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.196 14.230 31.632 1.00 0.00 H new ATOM 250 N LEU A 17 34.143 16.669 29.805 1.00 0.00 N ATOM 251 CA LEU A 17 34.508 17.904 29.090 1.00 0.00 C ATOM 252 C LEU A 17 33.361 18.931 29.056 1.00 0.00 C ATOM 253 O LEU A 17 32.226 18.617 29.404 1.00 0.00 O ATOM 254 CB LEU A 17 35.102 17.588 27.698 1.00 0.00 C ATOM 255 CG LEU A 17 34.417 16.517 26.827 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.712 16.798 25.351 1.00 0.00 C ATOM 257 CD2 LEU A 17 34.951 15.105 27.088 1.00 0.00 C ATOM 0 H LEU A 17 33.336 16.197 29.398 1.00 0.00 H new ATOM 0 HA LEU A 17 35.299 18.393 29.658 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.119 18.517 27.127 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.139 17.283 27.842 1.00 0.00 H new ATOM 0 HG LEU A 17 33.356 16.563 27.073 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.228 16.042 24.733 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.329 17.783 25.085 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.789 16.770 25.183 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.431 14.395 26.446 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.019 15.074 26.872 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.784 14.840 28.132 1.00 0.00 H new ATOM 269 N LEU A 18 33.669 20.171 28.665 1.00 0.00 N ATOM 270 CA LEU A 18 32.704 21.270 28.542 1.00 0.00 C ATOM 271 C LEU A 18 31.896 21.190 27.239 1.00 0.00 C ATOM 272 O LEU A 18 32.354 20.640 26.237 1.00 0.00 O ATOM 273 CB LEU A 18 33.438 22.623 28.619 1.00 0.00 C ATOM 274 CG LEU A 18 34.001 22.953 30.012 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.043 24.062 29.901 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.920 23.424 30.983 1.00 0.00 C ATOM 0 H LEU A 18 34.620 20.446 28.419 1.00 0.00 H new ATOM 0 HA LEU A 18 32.001 21.181 29.370 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.256 22.622 27.899 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.751 23.415 28.320 1.00 0.00 H new ATOM 0 HG LEU A 18 34.439 22.032 30.396 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.438 24.291 30.891 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.856 23.734 29.253 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.581 24.955 29.479 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.371 23.643 31.951 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.446 24.324 30.591 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.171 22.641 31.101 1.00 0.00 H new ATOM 288 N GLY A 19 30.706 21.789 27.259 1.00 0.00 N ATOM 289 CA GLY A 19 29.849 22.044 26.097 1.00 0.00 C ATOM 290 C GLY A 19 30.019 23.462 25.536 1.00 0.00 C ATOM 291 O GLY A 19 30.317 24.404 26.276 1.00 0.00 O ATOM 0 H GLY A 19 30.291 22.127 28.127 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.078 21.319 25.316 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.807 21.892 26.379 1.00 0.00 H new ATOM 295 N LYS A 20 29.802 23.631 24.227 1.00 0.00 N ATOM 296 CA LYS A 20 29.920 24.891 23.482 1.00 0.00 C ATOM 297 C LYS A 20 28.841 24.952 22.397 1.00 0.00 C ATOM 298 O LYS A 20 28.712 24.012 21.614 1.00 0.00 O ATOM 299 CB LYS A 20 31.357 24.958 22.924 1.00 0.00 C ATOM 300 CG LYS A 20 31.593 26.088 21.913 1.00 0.00 C ATOM 301 CD LYS A 20 31.543 25.627 20.448 1.00 0.00 C ATOM 302 CE LYS A 20 32.881 24.995 20.050 1.00 0.00 C ATOM 303 NZ LYS A 20 32.994 24.828 18.585 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.525 22.854 23.627 1.00 0.00 H new ATOM 0 HA LYS A 20 29.755 25.763 24.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.051 25.080 23.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.594 24.006 22.448 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.842 26.863 22.066 1.00 0.00 H new ATOM 0 HG3 LYS A 20 32.565 26.542 22.109 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.737 24.906 20.313 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.325 26.475 19.799 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.699 25.619 20.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.984 24.025 20.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.839 24.263 18.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.148 24.342 18.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.075 25.762 18.134 1.00 0.00 H new ATOM 317 N CYS A 21 28.078 26.048 22.331 1.00 0.00 N ATOM 318 CA CYS A 21 26.947 26.192 21.400 1.00 0.00 C ATOM 319 C CYS A 21 27.126 27.360 20.421 1.00 0.00 C ATOM 320 O CYS A 21 27.400 28.489 20.844 1.00 0.00 O ATOM 321 CB CYS A 21 25.628 26.274 22.181 1.00 0.00 C ATOM 322 SG CYS A 21 24.160 25.977 21.163 1.00 0.00 S ATOM 0 H CYS A 21 28.226 26.865 22.923 1.00 0.00 H new ATOM 0 HA CYS A 21 26.915 25.300 20.774 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.650 25.546 22.992 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.548 27.260 22.639 1.00 0.00 H new ATOM 327 N ILE A 22 26.967 27.085 19.122 1.00 0.00 N ATOM 328 CA ILE A 22 27.216 28.013 18.004 1.00 0.00 C ATOM 329 C ILE A 22 26.277 27.718 16.821 1.00 0.00 C ATOM 330 O ILE A 22 26.005 26.556 16.502 1.00 0.00 O ATOM 331 CB ILE A 22 28.711 27.973 17.596 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.004 29.028 16.505 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.165 26.566 17.154 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.494 29.215 16.196 1.00 0.00 C ATOM 0 H ILE A 22 26.647 26.170 18.803 1.00 0.00 H new ATOM 0 HA ILE A 22 26.994 29.028 18.332 1.00 0.00 H new ATOM 0 HB ILE A 22 29.295 28.220 18.482 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.488 28.740 15.589 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.587 29.985 16.819 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.219 26.594 16.879 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.022 25.863 17.975 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.574 26.246 16.296 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.613 29.972 15.421 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.015 29.535 17.098 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.915 28.271 15.849 1.00 0.00 H new ATOM 346 N GLY A 23 25.736 28.752 16.169 1.00 0.00 N ATOM 347 CA GLY A 23 24.714 28.595 15.120 1.00 0.00 C ATOM 348 C GLY A 23 23.443 27.905 15.636 1.00 0.00 C ATOM 349 O GLY A 23 22.788 27.163 14.897 1.00 0.00 O ATOM 0 H GLY A 23 25.992 29.723 16.351 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.455 29.575 14.720 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.130 28.015 14.296 1.00 0.00 H new ATOM 353 N GLU A 24 23.148 28.116 16.924 1.00 0.00 N ATOM 354 CA GLU A 24 22.128 27.454 17.748 1.00 0.00 C ATOM 355 C GLU A 24 22.300 25.929 17.949 1.00 0.00 C ATOM 356 O GLU A 24 21.383 25.280 18.448 1.00 0.00 O ATOM 357 CB GLU A 24 20.705 27.856 17.313 1.00 0.00 C ATOM 358 CG GLU A 24 20.519 29.314 16.849 1.00 0.00 C ATOM 359 CD GLU A 24 20.905 30.420 17.843 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.209 30.155 19.030 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.886 31.608 17.437 1.00 0.00 O1- ATOM 0 H GLU A 24 23.660 28.814 17.463 1.00 0.00 H new ATOM 0 HA GLU A 24 22.294 27.840 18.754 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.396 27.197 16.502 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.028 27.673 18.147 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.104 29.457 15.940 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.472 29.452 16.579 1.00 0.00 H new ATOM 368 N GLU A 25 23.462 25.341 17.627 1.00 0.00 N ATOM 369 CA GLU A 25 23.751 23.904 17.816 1.00 0.00 C ATOM 370 C GLU A 25 24.953 23.660 18.742 1.00 0.00 C ATOM 371 O GLU A 25 25.980 24.336 18.626 1.00 0.00 O ATOM 372 CB GLU A 25 23.999 23.209 16.466 1.00 0.00 C ATOM 373 CG GLU A 25 22.900 23.399 15.412 1.00 0.00 C ATOM 374 CD GLU A 25 21.498 22.982 15.871 1.00 0.00 C ATOM 375 OE1 GLU A 25 20.509 23.536 15.331 1.00 0.00 O ATOM 376 OE2 GLU A 25 21.361 22.050 16.706 1.00 0.00 O1- ATOM 0 H GLU A 25 24.243 25.856 17.221 1.00 0.00 H new ATOM 0 HA GLU A 25 22.868 23.477 18.292 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.939 23.577 16.055 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.126 22.141 16.645 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.875 24.448 15.117 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.163 22.825 14.524 1.00 0.00 H new ATOM 383 N CYS A 26 24.860 22.668 19.636 1.00 0.00 N ATOM 384 CA CYS A 26 25.862 22.425 20.682 1.00 0.00 C ATOM 385 C CYS A 26 26.701 21.147 20.495 1.00 0.00 C ATOM 386 O CYS A 26 26.195 20.110 20.051 1.00 0.00 O ATOM 387 CB CYS A 26 25.196 22.502 22.060 1.00 0.00 C ATOM 388 SG CYS A 26 26.368 22.689 23.427 1.00 0.00 S ATOM 0 H CYS A 26 24.083 22.007 19.654 1.00 0.00 H new ATOM 0 HA CYS A 26 26.603 23.220 20.597 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.502 23.342 22.071 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.607 21.599 22.220 1.00 0.00 H new ATOM 393 N GLU A 27 27.979 21.234 20.870 1.00 0.00 N ATOM 394 CA GLU A 27 29.023 20.195 20.803 1.00 0.00 C ATOM 395 C GLU A 27 29.915 20.235 22.065 1.00 0.00 C ATOM 396 O GLU A 27 30.003 21.265 22.734 1.00 0.00 O ATOM 397 CB GLU A 27 29.875 20.395 19.529 1.00 0.00 C ATOM 398 CG GLU A 27 30.496 21.802 19.423 1.00 0.00 C ATOM 399 CD GLU A 27 31.576 21.913 18.344 1.00 0.00 C ATOM 400 OE1 GLU A 27 32.623 21.233 18.437 1.00 0.00 O ATOM 401 OE2 GLU A 27 31.458 22.807 17.467 1.00 0.00 O1- ATOM 0 H GLU A 27 28.346 22.102 21.261 1.00 0.00 H new ATOM 0 HA GLU A 27 28.545 19.216 20.760 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.672 19.652 19.514 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.253 20.213 18.653 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.707 22.524 19.212 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.927 22.074 20.387 1.00 0.00 H new ATOM 408 N CYS A 28 30.612 19.142 22.393 1.00 0.00 N ATOM 409 CA CYS A 28 31.590 19.115 23.491 1.00 0.00 C ATOM 410 C CYS A 28 33.005 19.466 22.992 1.00 0.00 C ATOM 411 O CYS A 28 33.383 19.058 21.886 1.00 0.00 O ATOM 412 CB CYS A 28 31.562 17.751 24.190 1.00 0.00 C ATOM 413 SG CYS A 28 29.927 17.106 24.627 1.00 0.00 S ATOM 0 H CYS A 28 30.516 18.251 21.907 1.00 0.00 H new ATOM 0 HA CYS A 28 31.312 19.877 24.219 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.054 17.025 23.543 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.157 17.821 25.101 1.00 0.00 H new ATOM 418 N VAL A 29 33.809 20.161 23.809 1.00 0.00 N ATOM 419 CA VAL A 29 35.205 20.530 23.494 1.00 0.00 C ATOM 420 C VAL A 29 36.199 20.154 24.612 1.00 0.00 C ATOM 421 O VAL A 29 35.931 20.396 25.792 1.00 0.00 O ATOM 422 CB VAL A 29 35.351 22.015 23.106 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.596 22.341 21.815 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.923 22.998 24.201 1.00 0.00 C ATOM 0 H VAL A 29 33.506 20.491 24.725 1.00 0.00 H new ATOM 0 HA VAL A 29 35.466 19.932 22.621 1.00 0.00 H new ATOM 0 HB VAL A 29 36.422 22.149 22.954 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.724 23.397 21.576 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.990 21.734 21.000 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.536 22.125 21.949 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.058 24.020 23.846 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.874 22.835 24.447 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.533 22.840 25.091 1.00 0.00 H new ATOM 434 N PRO A 30 37.373 19.584 24.271 1.00 0.00 N ATOM 435 CA PRO A 30 38.313 19.002 25.237 1.00 0.00 C ATOM 436 C PRO A 30 39.203 20.021 25.973 1.00 0.00 C ATOM 437 O PRO A 30 40.018 19.629 26.811 1.00 0.00 O ATOM 438 CB PRO A 30 39.173 18.055 24.395 1.00 0.00 C ATOM 439 CG PRO A 30 39.250 18.762 23.044 1.00 0.00 C ATOM 440 CD PRO A 30 37.850 19.356 22.911 1.00 0.00 C ATOM 0 HA PRO A 30 37.762 18.517 26.043 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.161 17.913 24.832 1.00 0.00 H new ATOM 0 HB3 PRO A 30 38.718 17.068 24.308 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.022 19.532 23.031 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.477 18.069 22.234 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.875 20.288 22.346 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.188 18.676 22.375 1.00 0.00 H new ATOM 448 N TYR A 31 39.127 21.304 25.612 1.00 0.00 N ATOM 449 CA TYR A 31 40.042 22.365 26.064 1.00 0.00 C ATOM 450 C TYR A 31 39.834 22.797 27.518 1.00 0.00 C ATOM 451 O TYR A 31 40.861 23.087 28.176 1.00 0.00 O ATOM 452 CB TYR A 31 39.957 23.563 25.106 1.00 0.00 C ATOM 453 CG TYR A 31 39.983 23.194 23.638 1.00 0.00 C ATOM 454 CD1 TYR A 31 38.885 23.509 22.814 1.00 0.00 C ATOM 455 CD2 TYR A 31 41.090 22.510 23.102 1.00 0.00 C ATOM 456 CE1 TYR A 31 38.899 23.143 21.455 1.00 0.00 C ATOM 457 CE2 TYR A 31 41.104 22.141 21.744 1.00 0.00 C ATOM 458 CZ TYR A 31 40.008 22.461 20.915 1.00 0.00 C ATOM 459 OH TYR A 31 40.024 22.135 19.596 1.00 0.00 O ATOM 460 OXT TYR A 31 38.668 22.891 27.966 1.00 0.00 O1- ATOM 0 H TYR A 31 38.406 21.648 24.978 1.00 0.00 H new ATOM 0 HA TYR A 31 41.047 21.943 26.040 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.040 24.114 25.313 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.788 24.238 25.313 1.00 0.00 H new ATOM 0 HD1 TYR A 31 38.033 24.031 23.225 1.00 0.00 H new ATOM 0 HD2 TYR A 31 41.931 22.268 23.735 1.00 0.00 H new ATOM 0 HE1 TYR A 31 38.057 23.386 20.824 1.00 0.00 H new ATOM 0 HE2 TYR A 31 41.953 21.613 21.336 1.00 0.00 H new ATOM 0 HH TYR A 31 40.860 21.669 19.384 1.00 0.00 H new TER 470 TYR A 31