USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 PHE N :NH3+ 148:sc= 0.0412 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0056 X(o=-0.0056,f=-0.3) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 28:sc= 0.218 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 42.417 14.079 -7.780 1.00 0.00 N ATOM 2 CA PHE A 1 43.432 15.148 -7.907 1.00 0.00 C ATOM 3 C PHE A 1 42.775 16.460 -7.414 1.00 0.00 C ATOM 4 O PHE A 1 41.746 16.876 -7.962 1.00 0.00 O ATOM 5 CB PHE A 1 43.940 15.292 -9.364 1.00 0.00 C ATOM 6 CG PHE A 1 44.846 14.142 -9.864 1.00 0.00 C ATOM 7 CD1 PHE A 1 46.225 14.192 -9.685 1.00 0.00 C ATOM 8 CD2 PHE A 1 44.290 13.038 -10.502 1.00 0.00 C ATOM 9 CE1 PHE A 1 47.026 13.162 -10.138 1.00 0.00 C ATOM 10 CE2 PHE A 1 45.098 12.012 -10.952 1.00 0.00 C ATOM 11 CZ PHE A 1 46.464 12.073 -10.770 1.00 0.00 C ATOM 0 H1 PHE A 1 42.559 13.375 -8.532 1.00 0.00 H new ATOM 0 H2 PHE A 1 42.512 13.619 -6.852 1.00 0.00 H new ATOM 0 H3 PHE A 1 41.466 14.491 -7.867 1.00 0.00 H new ATOM 0 HA PHE A 1 44.309 14.904 -7.307 1.00 0.00 H new ATOM 0 HB2 PHE A 1 43.078 15.368 -10.026 1.00 0.00 H new ATOM 0 HB3 PHE A 1 44.490 16.229 -9.449 1.00 0.00 H new ATOM 0 HD1 PHE A 1 46.672 15.041 -9.189 1.00 0.00 H new ATOM 0 HD2 PHE A 1 43.221 12.983 -10.646 1.00 0.00 H new ATOM 0 HE1 PHE A 1 48.096 13.210 -9.997 1.00 0.00 H new ATOM 0 HE2 PHE A 1 44.659 11.159 -11.448 1.00 0.00 H new ATOM 0 HZ PHE A 1 47.093 11.269 -11.122 1.00 0.00 H new ATOM 23 N VAL A 2 43.388 17.086 -6.390 1.00 0.00 N ATOM 24 CA VAL A 2 42.899 18.364 -5.780 1.00 0.00 C ATOM 25 C VAL A 2 44.076 19.316 -6.166 1.00 0.00 C ATOM 26 O VAL A 2 45.139 19.247 -5.538 1.00 0.00 O ATOM 27 CB VAL A 2 42.557 18.256 -4.237 1.00 0.00 C ATOM 28 CG1 VAL A 2 42.148 19.608 -3.574 1.00 0.00 C ATOM 29 CG2 VAL A 2 41.449 17.213 -3.889 1.00 0.00 C ATOM 0 H VAL A 2 44.238 16.729 -5.954 1.00 0.00 H new ATOM 0 HA VAL A 2 41.931 18.714 -6.138 1.00 0.00 H new ATOM 0 HB VAL A 2 43.509 17.920 -3.826 1.00 0.00 H new ATOM 0 HG11 VAL A 2 41.931 19.445 -2.518 1.00 0.00 H new ATOM 0 HG12 VAL A 2 42.966 20.322 -3.670 1.00 0.00 H new ATOM 0 HG13 VAL A 2 41.261 20.003 -4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 2 41.280 17.207 -2.812 1.00 0.00 H new ATOM 0 HG22 VAL A 2 40.524 17.481 -4.400 1.00 0.00 H new ATOM 0 HG23 VAL A 2 41.768 16.222 -4.212 1.00 0.00 H new ATOM 39 N ASN A 3 43.851 20.174 -7.183 1.00 0.00 N ATOM 40 CA ASN A 3 44.858 21.152 -7.686 1.00 0.00 C ATOM 41 C ASN A 3 44.259 22.566 -7.486 1.00 0.00 C ATOM 42 O ASN A 3 43.148 22.840 -7.959 1.00 0.00 O ATOM 43 CB ASN A 3 45.186 20.915 -9.182 1.00 0.00 C ATOM 44 CG ASN A 3 46.004 19.642 -9.485 1.00 0.00 C ATOM 45 OD1 ASN A 3 45.438 18.574 -9.714 1.00 0.00 O ATOM 46 ND2 ASN A 3 47.328 19.721 -9.495 1.00 0.00 N ATOM 0 H ASN A 3 42.964 20.214 -7.685 1.00 0.00 H new ATOM 0 HA ASN A 3 45.793 21.037 -7.138 1.00 0.00 H new ATOM 0 HB2 ASN A 3 44.250 20.866 -9.739 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.736 21.778 -9.557 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.887 18.891 -9.694 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.787 20.611 -9.304 1.00 0.00 H new ATOM 53 N GLN A 4 45.022 23.446 -6.803 1.00 0.00 N ATOM 54 CA GLN A 4 44.612 24.859 -6.509 1.00 0.00 C ATOM 55 C GLN A 4 44.803 25.821 -7.732 1.00 0.00 C ATOM 56 O GLN A 4 43.839 26.523 -8.054 1.00 0.00 O ATOM 57 CB GLN A 4 45.295 25.402 -5.210 1.00 0.00 C ATOM 58 CG GLN A 4 44.790 24.859 -3.853 1.00 0.00 C ATOM 59 CD GLN A 4 45.552 25.469 -2.672 1.00 0.00 C ATOM 60 OE1 GLN A 4 45.265 26.588 -2.249 1.00 0.00 O ATOM 61 NE2 GLN A 4 46.528 24.766 -2.115 1.00 0.00 N ATOM 0 H GLN A 4 45.943 23.208 -6.434 1.00 0.00 H new ATOM 0 HA GLN A 4 43.539 24.835 -6.321 1.00 0.00 H new ATOM 0 HB2 GLN A 4 46.362 25.192 -5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 4 45.183 26.486 -5.200 1.00 0.00 H new ATOM 0 HG2 GLN A 4 43.727 25.075 -3.749 1.00 0.00 H new ATOM 0 HG3 GLN A 4 44.898 23.775 -3.833 1.00 0.00 H new ATOM 0 HE21 GLN A 4 46.758 23.839 -2.474 1.00 0.00 H new ATOM 0 HE22 GLN A 4 47.049 25.152 -1.328 1.00 0.00 H new ATOM 70 N HIS A 5 45.996 25.879 -8.410 1.00 0.00 N ATOM 71 CA HIS A 5 46.314 26.754 -9.595 1.00 0.00 C ATOM 72 C HIS A 5 46.240 28.266 -9.231 1.00 0.00 C ATOM 73 O HIS A 5 45.261 28.688 -8.607 1.00 0.00 O ATOM 74 CB HIS A 5 45.504 26.478 -10.901 1.00 0.00 C ATOM 75 CG HIS A 5 45.735 25.107 -11.517 1.00 0.00 C ATOM 76 ND1 HIS A 5 46.804 24.792 -12.338 1.00 0.00 N ATOM 77 CD2 HIS A 5 44.901 23.991 -11.345 1.00 0.00 C ATOM 78 CE1 HIS A 5 46.518 23.477 -12.598 1.00 0.00 C ATOM 79 NE2 HIS A 5 45.399 22.908 -12.049 1.00 0.00 N ATOM 0 H HIS A 5 46.790 25.299 -8.138 1.00 0.00 H new ATOM 0 HA HIS A 5 47.339 26.472 -9.837 1.00 0.00 H new ATOM 0 HB2 HIS A 5 44.442 26.589 -10.683 1.00 0.00 H new ATOM 0 HB3 HIS A 5 45.759 27.240 -11.638 1.00 0.00 H new ATOM 0 HD2 HIS A 5 44.000 23.979 -10.749 1.00 0.00 H new ATOM 0 HE1 HIS A 5 47.170 22.894 -13.231 1.00 0.00 H new ATOM 0 HE2 HIS A 5 45.037 21.958 -12.135 1.00 0.00 H new ATOM 88 N LEU A 6 47.269 29.066 -9.632 1.00 0.00 N ATOM 89 CA LEU A 6 47.404 30.544 -9.390 1.00 0.00 C ATOM 90 C LEU A 6 47.427 30.899 -7.861 1.00 0.00 C ATOM 91 O LEU A 6 46.389 31.243 -7.279 1.00 0.00 O ATOM 92 CB LEU A 6 46.409 31.408 -10.259 1.00 0.00 C ATOM 93 CG LEU A 6 46.671 32.948 -10.451 1.00 0.00 C ATOM 94 CD1 LEU A 6 47.833 33.288 -11.427 1.00 0.00 C ATOM 95 CD2 LEU A 6 45.390 33.696 -10.896 1.00 0.00 C ATOM 0 H LEU A 6 48.061 28.690 -10.153 1.00 0.00 H new ATOM 0 HA LEU A 6 48.388 30.836 -9.756 1.00 0.00 H new ATOM 0 HB2 LEU A 6 46.370 30.959 -11.251 1.00 0.00 H new ATOM 0 HB3 LEU A 6 45.417 31.299 -9.821 1.00 0.00 H new ATOM 0 HG LEU A 6 46.978 33.293 -9.464 1.00 0.00 H new ATOM 0 HD11 LEU A 6 47.943 34.370 -11.499 1.00 0.00 H new ATOM 0 HD12 LEU A 6 48.760 32.853 -11.054 1.00 0.00 H new ATOM 0 HD13 LEU A 6 47.611 32.879 -12.413 1.00 0.00 H new ATOM 0 HD21 LEU A 6 45.612 34.756 -11.018 1.00 0.00 H new ATOM 0 HD22 LEU A 6 45.041 33.287 -11.844 1.00 0.00 H new ATOM 0 HD23 LEU A 6 44.615 33.572 -10.140 1.00 0.00 H new ATOM 107 N SER A 7 48.622 30.762 -7.249 1.00 0.00 N ATOM 108 CA SER A 7 48.854 31.052 -5.812 1.00 0.00 C ATOM 109 C SER A 7 49.454 32.470 -5.671 1.00 0.00 C ATOM 110 O SER A 7 50.421 32.799 -6.373 1.00 0.00 O ATOM 111 CB SER A 7 49.832 30.008 -5.260 1.00 0.00 C ATOM 112 OG SER A 7 50.035 30.211 -3.868 1.00 0.00 O ATOM 0 H SER A 7 49.460 30.446 -7.738 1.00 0.00 H new ATOM 0 HA SER A 7 47.918 31.008 -5.255 1.00 0.00 H new ATOM 0 HB2 SER A 7 49.442 29.005 -5.435 1.00 0.00 H new ATOM 0 HB3 SER A 7 50.784 30.076 -5.787 1.00 0.00 H new ATOM 0 HG SER A 7 50.660 29.537 -3.527 1.00 0.00 H new ATOM 118 N GLY A 8 48.881 33.267 -4.750 1.00 0.00 N ATOM 119 CA GLY A 8 49.338 34.649 -4.495 1.00 0.00 C ATOM 120 C GLY A 8 48.543 35.322 -3.361 1.00 0.00 C ATOM 121 O GLY A 8 47.317 35.171 -3.290 1.00 0.00 O ATOM 0 H GLY A 8 48.096 32.977 -4.166 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.397 34.638 -4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 8 49.237 35.238 -5.407 1.00 0.00 H new ATOM 125 N SER A 9 49.267 36.079 -2.512 1.00 0.00 N ATOM 126 CA SER A 9 48.681 36.816 -1.355 1.00 0.00 C ATOM 127 C SER A 9 47.849 38.092 -1.678 1.00 0.00 C ATOM 128 O SER A 9 46.881 38.311 -0.943 1.00 0.00 O ATOM 129 CB SER A 9 49.802 37.141 -0.353 1.00 0.00 C ATOM 130 OG SER A 9 50.412 35.948 0.124 1.00 0.00 O ATOM 0 H SER A 9 50.276 36.202 -2.602 1.00 0.00 H new ATOM 0 HA SER A 9 47.938 36.137 -0.936 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.551 37.773 -0.830 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.395 37.707 0.485 1.00 0.00 H new ATOM 0 HG SER A 9 51.123 36.175 0.759 1.00 0.00 H new ATOM 136 N HIS A 10 48.170 38.911 -2.722 1.00 0.00 N ATOM 137 CA HIS A 10 47.398 40.147 -3.099 1.00 0.00 C ATOM 138 C HIS A 10 45.853 39.917 -3.294 1.00 0.00 C ATOM 139 O HIS A 10 45.068 40.646 -2.668 1.00 0.00 O ATOM 140 CB HIS A 10 48.112 40.840 -4.294 1.00 0.00 C ATOM 141 CG HIS A 10 47.702 42.285 -4.535 1.00 0.00 C ATOM 142 ND1 HIS A 10 48.293 43.379 -3.926 1.00 0.00 N ATOM 143 CD2 HIS A 10 46.681 42.698 -5.403 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.559 44.386 -4.494 1.00 0.00 C ATOM 145 NE2 HIS A 10 46.569 44.078 -5.391 1.00 0.00 N ATOM 0 H HIS A 10 48.971 38.738 -3.330 1.00 0.00 H new ATOM 0 HA HIS A 10 47.410 40.834 -2.253 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.188 40.807 -4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.914 40.266 -5.199 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.069 42.034 -5.996 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.759 45.416 -4.237 1.00 0.00 H new ATOM 0 HE2 HIS A 10 45.933 44.690 -5.902 1.00 0.00 H new ATOM 154 N LEU A 11 45.433 38.873 -4.072 1.00 0.00 N ATOM 155 CA LEU A 11 44.004 38.500 -4.293 1.00 0.00 C ATOM 156 C LEU A 11 43.333 38.180 -2.913 1.00 0.00 C ATOM 157 O LEU A 11 42.673 39.089 -2.415 1.00 0.00 O ATOM 158 CB LEU A 11 43.953 37.410 -5.436 1.00 0.00 C ATOM 159 CG LEU A 11 42.617 36.657 -5.787 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.534 37.547 -6.456 1.00 0.00 C ATOM 161 CD2 LEU A 11 42.879 35.413 -6.675 1.00 0.00 C ATOM 0 H LEU A 11 46.084 38.263 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 11 43.381 39.308 -4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.296 37.893 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.690 36.648 -5.182 1.00 0.00 H new ATOM 0 HG LEU A 11 42.219 36.348 -4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 11 40.648 36.948 -6.663 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.270 38.365 -5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 11 41.923 37.954 -7.389 1.00 0.00 H new ATOM 0 HD21 LEU A 11 41.933 34.919 -6.897 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.353 35.724 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.535 34.721 -6.147 1.00 0.00 H new ATOM 173 N VAL A 12 43.651 37.046 -2.236 1.00 0.00 N ATOM 174 CA VAL A 12 43.108 36.624 -0.885 1.00 0.00 C ATOM 175 C VAL A 12 43.186 37.746 0.220 1.00 0.00 C ATOM 176 O VAL A 12 42.399 37.648 1.164 1.00 0.00 O ATOM 177 CB VAL A 12 43.706 35.225 -0.401 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.915 34.560 0.770 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.936 34.108 -1.479 1.00 0.00 C ATOM 0 H VAL A 12 44.312 36.367 -2.614 1.00 0.00 H new ATOM 0 HA VAL A 12 42.040 36.469 -1.039 1.00 0.00 H new ATOM 0 HB VAL A 12 44.687 35.574 -0.080 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.387 33.615 1.037 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.918 35.224 1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.887 34.376 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.345 33.219 -1.000 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.987 33.860 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.636 34.468 -2.233 1.00 0.00 H new ATOM 189 N GLU A 13 44.143 38.703 0.185 1.00 0.00 N ATOM 190 CA GLU A 13 44.192 39.840 1.159 1.00 0.00 C ATOM 191 C GLU A 13 43.173 40.977 0.818 1.00 0.00 C ATOM 192 O GLU A 13 42.904 41.712 1.755 1.00 0.00 O ATOM 193 CB GLU A 13 45.586 40.454 1.450 1.00 0.00 C ATOM 194 CG GLU A 13 46.651 39.544 2.094 1.00 0.00 C ATOM 195 CD GLU A 13 47.970 40.279 2.286 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.892 40.242 1.473 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.998 40.978 3.464 1.00 0.00 O ATOM 0 H GLU A 13 44.895 38.718 -0.504 1.00 0.00 H new ATOM 0 HA GLU A 13 43.900 39.345 2.085 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.990 40.829 0.510 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.443 41.316 2.102 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.290 39.185 3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.810 38.667 1.466 1.00 0.00 H new ATOM 205 N ALA A 14 42.739 41.226 -0.437 1.00 0.00 N ATOM 206 CA ALA A 14 41.726 42.273 -0.803 1.00 0.00 C ATOM 207 C ALA A 14 40.222 42.072 -0.428 1.00 0.00 C ATOM 208 O ALA A 14 39.563 43.073 -0.130 1.00 0.00 O ATOM 209 CB ALA A 14 41.818 42.326 -2.347 1.00 0.00 C ATOM 0 H ALA A 14 43.080 40.705 -1.245 1.00 0.00 H new ATOM 0 HA ALA A 14 41.982 43.161 -0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.114 43.066 -2.728 1.00 0.00 H new ATOM 0 HB2 ALA A 14 42.830 42.603 -2.642 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.575 41.347 -2.760 1.00 0.00 H new ATOM 215 N LEU A 15 39.686 40.838 -0.493 1.00 0.00 N ATOM 216 CA LEU A 15 38.260 40.474 -0.205 1.00 0.00 C ATOM 217 C LEU A 15 37.755 40.488 1.244 1.00 0.00 C ATOM 218 O LEU A 15 36.574 40.752 1.499 1.00 0.00 O ATOM 219 CB LEU A 15 37.905 39.086 -0.904 1.00 0.00 C ATOM 220 CG LEU A 15 38.836 37.808 -0.958 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.882 37.952 -2.089 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.516 37.457 0.395 1.00 0.00 C ATOM 0 H LEU A 15 40.245 40.027 -0.757 1.00 0.00 H new ATOM 0 HA LEU A 15 37.717 41.317 -0.632 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.975 38.754 -0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.677 39.329 -1.942 1.00 0.00 H new ATOM 0 HG LEU A 15 38.180 36.965 -1.175 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.515 37.065 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.371 38.060 -3.046 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.498 38.832 -1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.136 36.569 0.271 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.138 38.292 0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.751 37.263 1.147 1.00 0.00 H new ATOM 234 N TYR A 16 38.678 40.213 2.148 1.00 0.00 N ATOM 235 CA TYR A 16 38.546 40.220 3.619 1.00 0.00 C ATOM 236 C TYR A 16 37.687 41.345 4.343 1.00 0.00 C ATOM 237 O TYR A 16 37.127 41.110 5.416 1.00 0.00 O ATOM 238 CB TYR A 16 40.093 40.290 3.908 1.00 0.00 C ATOM 239 CG TYR A 16 40.908 41.650 3.830 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.637 42.707 2.949 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.063 41.743 4.591 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.403 43.858 2.956 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.843 42.882 4.583 1.00 0.00 C ATOM 244 CZ TYR A 16 42.503 43.948 3.779 1.00 0.00 C ATOM 245 OH TYR A 16 43.283 45.074 3.763 1.00 0.00 O ATOM 0 H TYR A 16 39.623 39.956 1.863 1.00 0.00 H new ATOM 0 HA TYR A 16 37.958 39.392 4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.242 39.892 4.912 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.573 39.597 3.216 1.00 0.00 H new ATOM 0 HD1 TYR A 16 39.816 42.620 2.253 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.359 40.905 5.204 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.138 44.687 2.316 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.722 42.938 5.208 1.00 0.00 H new ATOM 0 HH TYR A 16 44.017 44.973 4.405 1.00 0.00 H new ATOM 255 N LEU A 17 37.638 42.531 3.710 1.00 0.00 N ATOM 256 CA LEU A 17 36.966 43.775 4.124 1.00 0.00 C ATOM 257 C LEU A 17 35.438 43.794 3.815 1.00 0.00 C ATOM 258 O LEU A 17 34.667 44.039 4.749 1.00 0.00 O ATOM 259 CB LEU A 17 37.867 44.929 3.494 1.00 0.00 C ATOM 260 CG LEU A 17 38.379 46.091 4.421 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.440 45.651 5.478 1.00 0.00 C ATOM 262 CD2 LEU A 17 38.959 47.262 3.586 1.00 0.00 C ATOM 0 H LEU A 17 38.111 42.654 2.815 1.00 0.00 H new ATOM 0 HA LEU A 17 36.915 43.909 5.205 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.741 44.456 3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.299 45.383 2.682 1.00 0.00 H new ATOM 0 HG LEU A 17 37.494 46.414 4.969 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.739 46.513 6.074 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.011 44.890 6.130 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.313 45.242 4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.305 48.050 4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.795 46.902 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.185 47.658 2.928 1.00 0.00 H new ATOM 274 N VAL A 18 35.009 43.542 2.547 1.00 0.00 N ATOM 275 CA VAL A 18 33.566 43.505 2.115 1.00 0.00 C ATOM 276 C VAL A 18 32.972 42.093 2.520 1.00 0.00 C ATOM 277 O VAL A 18 32.000 42.095 3.283 1.00 0.00 O ATOM 278 CB VAL A 18 33.362 43.987 0.610 1.00 0.00 C ATOM 279 CG1 VAL A 18 31.903 43.881 0.066 1.00 0.00 C ATOM 280 CG2 VAL A 18 33.859 45.437 0.305 1.00 0.00 C ATOM 0 H VAL A 18 35.656 43.356 1.781 1.00 0.00 H new ATOM 0 HA VAL A 18 32.968 44.247 2.644 1.00 0.00 H new ATOM 0 HB VAL A 18 33.994 43.266 0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 18 31.873 44.233 -0.965 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.575 42.842 0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.241 44.493 0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 18 33.676 45.671 -0.744 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.321 46.146 0.934 1.00 0.00 H new ATOM 0 HG23 VAL A 18 34.927 45.507 0.512 1.00 0.00 H new ATOM 290 N SER A 19 33.522 40.951 2.021 1.00 0.00 N ATOM 291 CA SER A 19 33.028 39.581 2.349 1.00 0.00 C ATOM 292 C SER A 19 33.247 39.089 3.818 1.00 0.00 C ATOM 293 O SER A 19 32.291 38.522 4.360 1.00 0.00 O ATOM 294 CB SER A 19 33.584 38.594 1.307 1.00 0.00 C ATOM 295 OG SER A 19 33.127 38.929 0.002 1.00 0.00 O ATOM 0 H SER A 19 34.317 40.953 1.382 1.00 0.00 H new ATOM 0 HA SER A 19 31.941 39.631 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.674 38.608 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.273 37.580 1.557 1.00 0.00 H new ATOM 0 HG SER A 19 33.492 38.291 -0.646 1.00 0.00 H new ATOM 301 N GLY A 20 34.440 39.289 4.439 1.00 0.00 N ATOM 302 CA GLY A 20 34.723 38.868 5.831 1.00 0.00 C ATOM 303 C GLY A 20 35.393 37.490 5.964 1.00 0.00 C ATOM 304 O GLY A 20 35.489 36.707 5.007 1.00 0.00 O ATOM 0 H GLY A 20 35.230 39.747 3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.365 39.615 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.787 38.857 6.390 1.00 0.00 H new ATOM 308 N GLU A 21 35.797 37.210 7.225 1.00 0.00 N ATOM 309 CA GLU A 21 36.496 35.945 7.663 1.00 0.00 C ATOM 310 C GLU A 21 36.068 34.600 6.980 1.00 0.00 C ATOM 311 O GLU A 21 36.966 33.816 6.655 1.00 0.00 O ATOM 312 CB GLU A 21 36.493 35.812 9.226 1.00 0.00 C ATOM 313 CG GLU A 21 37.370 36.773 10.071 1.00 0.00 C ATOM 314 CD GLU A 21 38.867 36.462 10.044 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.623 36.848 9.153 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.254 35.709 11.121 1.00 0.00 O ATOM 0 H GLU A 21 35.650 37.862 7.995 1.00 0.00 H new ATOM 0 HA GLU A 21 37.510 36.089 7.291 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.463 35.927 9.563 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.796 34.793 9.469 1.00 0.00 H new ATOM 0 HG2 GLU A 21 37.218 37.791 9.713 1.00 0.00 H new ATOM 0 HG3 GLU A 21 37.025 36.744 11.105 1.00 0.00 H new ATOM 324 N ARG A 22 34.751 34.362 6.773 1.00 0.00 N ATOM 325 CA ARG A 22 34.233 33.143 6.079 1.00 0.00 C ATOM 326 C ARG A 22 33.372 33.589 4.844 1.00 0.00 C ATOM 327 O ARG A 22 32.158 33.341 4.784 1.00 0.00 O ATOM 328 CB ARG A 22 33.506 32.189 7.085 1.00 0.00 C ATOM 329 CG ARG A 22 34.350 31.366 8.104 1.00 0.00 C ATOM 330 CD ARG A 22 35.081 30.098 7.605 1.00 0.00 C ATOM 331 NE ARG A 22 36.326 30.408 6.841 1.00 0.00 N ATOM 332 CZ ARG A 22 37.593 30.454 7.334 1.00 0.00 C ATOM 333 NH1 ARG A 22 37.953 30.231 8.606 1.00 0.00 N ATOM 334 NH2 ARG A 22 38.557 30.748 6.481 1.00 0.00 N ATOM 0 H ARG A 22 34.016 35.001 7.077 1.00 0.00 H new ATOM 0 HA ARG A 22 35.052 32.541 5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.800 32.792 7.656 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.919 31.481 6.499 1.00 0.00 H new ATOM 0 HG2 ARG A 22 35.099 32.034 8.530 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.689 31.068 8.918 1.00 0.00 H new ATOM 0 HD2 ARG A 22 35.332 29.469 8.459 1.00 0.00 H new ATOM 0 HD3 ARG A 22 34.407 29.521 6.972 1.00 0.00 H new ATOM 0 HE ARG A 22 36.215 30.606 5.847 1.00 0.00 H new ATOM 0 HH11 ARG A 22 37.245 30.002 9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 22 38.935 30.290 8.876 1.00 0.00 H new ATOM 0 HH21 ARG A 22 38.334 30.928 5.502 1.00 0.00 H new ATOM 0 HH22 ARG A 22 39.524 30.795 6.801 1.00 0.00 H new ATOM 348 N GLY A 23 34.037 34.232 3.848 1.00 0.00 N ATOM 349 CA GLY A 23 33.385 34.710 2.610 1.00 0.00 C ATOM 350 C GLY A 23 34.414 34.808 1.479 1.00 0.00 C ATOM 351 O GLY A 23 35.019 35.872 1.310 1.00 0.00 O ATOM 0 H GLY A 23 35.037 34.431 3.885 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.583 34.029 2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.929 35.685 2.783 1.00 0.00 H new ATOM 355 N PHE A 24 34.594 33.695 0.736 1.00 0.00 N ATOM 356 CA PHE A 24 35.548 33.597 -0.401 1.00 0.00 C ATOM 357 C PHE A 24 34.780 32.887 -1.547 1.00 0.00 C ATOM 358 O PHE A 24 34.340 31.742 -1.374 1.00 0.00 O ATOM 359 CB PHE A 24 36.818 32.819 0.037 1.00 0.00 C ATOM 360 CG PHE A 24 37.995 32.877 -0.964 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.939 33.897 -0.896 1.00 0.00 C ATOM 362 CD2 PHE A 24 38.127 31.903 -1.948 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.986 33.940 -1.795 1.00 0.00 C ATOM 364 CE2 PHE A 24 39.178 31.952 -2.842 1.00 0.00 C ATOM 365 CZ PHE A 24 40.106 32.969 -2.767 1.00 0.00 C ATOM 0 H PHE A 24 34.080 32.830 0.906 1.00 0.00 H new ATOM 0 HA PHE A 24 35.896 34.573 -0.738 1.00 0.00 H new ATOM 0 HB2 PHE A 24 37.155 33.214 0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.549 31.775 0.199 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.852 34.659 -0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.403 31.104 -2.013 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.713 34.736 -1.737 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.274 31.191 -3.603 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.926 33.005 -3.469 1.00 0.00 H new ATOM 375 N PHE A 25 34.640 33.583 -2.693 1.00 0.00 N ATOM 376 CA PHE A 25 33.934 33.066 -3.898 1.00 0.00 C ATOM 377 C PHE A 25 34.962 33.096 -5.057 1.00 0.00 C ATOM 378 O PHE A 25 35.487 34.167 -5.391 1.00 0.00 O ATOM 379 CB PHE A 25 32.690 33.930 -4.235 1.00 0.00 C ATOM 380 CG PHE A 25 31.497 33.775 -3.264 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.519 32.810 -3.485 1.00 0.00 C ATOM 382 CD2 PHE A 25 31.385 34.604 -2.152 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.455 32.682 -2.614 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.319 34.468 -1.285 1.00 0.00 C ATOM 385 CZ PHE A 25 29.355 33.509 -1.515 1.00 0.00 C ATOM 0 H PHE A 25 35.013 34.524 -2.816 1.00 0.00 H new ATOM 0 HA PHE A 25 33.566 32.054 -3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 25 32.990 34.978 -4.253 1.00 0.00 H new ATOM 0 HB3 PHE A 25 32.354 33.678 -5.241 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.593 32.158 -4.342 1.00 0.00 H new ATOM 0 HD2 PHE A 25 32.136 35.358 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.699 31.932 -2.794 1.00 0.00 H new ATOM 0 HE2 PHE A 25 30.240 35.115 -0.424 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.522 33.406 -0.835 1.00 0.00 H new ATOM 395 N TYR A 26 35.234 31.912 -5.647 1.00 0.00 N ATOM 396 CA TYR A 26 36.195 31.736 -6.781 1.00 0.00 C ATOM 397 C TYR A 26 35.526 31.039 -8.012 1.00 0.00 C ATOM 398 O TYR A 26 35.482 31.653 -9.083 1.00 0.00 O ATOM 399 CB TYR A 26 37.529 31.126 -6.243 1.00 0.00 C ATOM 400 CG TYR A 26 38.707 31.154 -7.242 1.00 0.00 C ATOM 401 CD1 TYR A 26 39.567 32.247 -7.296 1.00 0.00 C ATOM 402 CD2 TYR A 26 38.925 30.084 -8.103 1.00 0.00 C ATOM 403 CE1 TYR A 26 40.619 32.265 -8.190 1.00 0.00 C ATOM 404 CE2 TYR A 26 39.980 30.109 -8.995 1.00 0.00 C ATOM 405 CZ TYR A 26 40.826 31.197 -9.039 1.00 0.00 C ATOM 406 OH TYR A 26 41.871 31.218 -9.924 1.00 0.00 O ATOM 0 H TYR A 26 34.795 31.039 -5.355 1.00 0.00 H new ATOM 0 HA TYR A 26 36.484 32.698 -7.203 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.822 31.667 -5.343 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.346 30.093 -5.948 1.00 0.00 H new ATOM 0 HD1 TYR A 26 39.410 33.086 -6.635 1.00 0.00 H new ATOM 0 HD2 TYR A 26 38.266 29.229 -8.074 1.00 0.00 H new ATOM 0 HE1 TYR A 26 41.282 33.117 -8.225 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.143 29.274 -9.660 1.00 0.00 H new ATOM 0 HH TYR A 26 41.874 30.389 -10.446 1.00 0.00 H new ATOM 416 N THR A 27 35.028 29.796 -7.848 1.00 0.00 N ATOM 417 CA THR A 27 34.358 28.996 -8.920 1.00 0.00 C ATOM 418 C THR A 27 32.817 29.352 -8.960 1.00 0.00 C ATOM 419 O THR A 27 32.257 29.309 -7.855 1.00 0.00 O ATOM 420 CB THR A 27 34.527 27.456 -8.759 1.00 0.00 C ATOM 421 OG1 THR A 27 34.139 27.073 -7.447 1.00 0.00 O ATOM 422 CG2 THR A 27 35.929 26.884 -9.048 1.00 0.00 C ATOM 0 H THR A 27 35.076 29.303 -6.956 1.00 0.00 H new ATOM 0 HA THR A 27 34.849 29.265 -9.855 1.00 0.00 H new ATOM 0 HB THR A 27 33.884 27.032 -9.530 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.470 27.703 -7.106 1.00 0.00 H new ATOM 0 HG21 THR A 27 35.919 25.804 -8.901 1.00 0.00 H new ATOM 0 HG22 THR A 27 36.208 27.108 -10.078 1.00 0.00 H new ATOM 0 HG23 THR A 27 36.653 27.335 -8.370 1.00 0.00 H new ATOM 430 N PRO A 28 32.063 29.662 -10.091 1.00 0.00 N ATOM 431 CA PRO A 28 30.639 30.102 -10.013 1.00 0.00 C ATOM 432 C PRO A 28 29.643 28.946 -9.690 1.00 0.00 C ATOM 433 O PRO A 28 29.851 27.816 -10.147 1.00 0.00 O ATOM 434 CB PRO A 28 30.393 30.758 -11.383 1.00 0.00 C ATOM 435 CG PRO A 28 31.361 30.095 -12.361 1.00 0.00 C ATOM 436 CD PRO A 28 32.568 29.770 -11.490 1.00 0.00 C ATOM 0 HA PRO A 28 30.464 30.789 -9.185 1.00 0.00 H new ATOM 0 HB2 PRO A 28 29.361 30.615 -11.702 1.00 0.00 H new ATOM 0 HB3 PRO A 28 30.566 31.833 -11.335 1.00 0.00 H new ATOM 0 HG2 PRO A 28 30.932 29.197 -12.806 1.00 0.00 H new ATOM 0 HG3 PRO A 28 31.625 30.762 -13.181 1.00 0.00 H new ATOM 0 HD2 PRO A 28 33.035 28.838 -11.807 1.00 0.00 H new ATOM 0 HD3 PRO A 28 33.326 30.550 -11.570 1.00 0.00 H new ATOM 444 N LYS A 29 28.580 29.272 -8.924 1.00 0.00 N ATOM 445 CA LYS A 29 27.520 28.303 -8.514 1.00 0.00 C ATOM 446 C LYS A 29 26.424 28.134 -9.624 1.00 0.00 C ATOM 447 O LYS A 29 26.283 27.000 -10.098 1.00 0.00 O ATOM 448 CB LYS A 29 27.017 28.680 -7.075 1.00 0.00 C ATOM 449 CG LYS A 29 26.147 27.661 -6.287 1.00 0.00 C ATOM 450 CD LYS A 29 24.643 27.632 -6.650 1.00 0.00 C ATOM 451 CE LYS A 29 23.827 26.619 -5.834 1.00 0.00 C ATOM 452 NZ LYS A 29 22.415 26.653 -6.245 1.00 0.00 N ATOM 0 H LYS A 29 28.425 30.215 -8.567 1.00 0.00 H new ATOM 0 HA LYS A 29 27.920 27.293 -8.429 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.895 28.901 -6.468 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.446 29.604 -7.158 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.558 26.664 -6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.240 27.880 -5.223 1.00 0.00 H new ATOM 0 HD2 LYS A 29 24.224 28.627 -6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 29 24.539 27.399 -7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.231 25.617 -5.977 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.909 26.847 -4.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 21.874 25.963 -5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 22.030 27.606 -6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 22.341 26.414 -7.254 1.00 0.00 H new ATOM 466 N ALA A 30 25.679 29.201 -10.025 1.00 0.00 N ATOM 467 CA ALA A 30 24.626 29.127 -11.064 1.00 0.00 C ATOM 468 C ALA A 30 25.205 29.416 -12.449 1.00 0.00 C ATOM 469 O ALA A 30 25.897 30.443 -12.632 1.00 0.00 O ATOM 470 CB ALA A 30 23.532 30.138 -10.722 1.00 0.00 C ATOM 471 OXT ALA A 30 24.964 28.604 -13.369 1.00 0.00 O ATOM 0 H ALA A 30 25.796 30.135 -9.633 1.00 0.00 H new ATOM 0 HA ALA A 30 24.208 28.121 -11.086 1.00 0.00 H new ATOM 0 HB1 ALA A 30 22.748 30.096 -11.478 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.108 29.899 -9.747 1.00 0.00 H new ATOM 0 HB3 ALA A 30 23.958 31.141 -10.697 1.00 0.00 H new TER 477 ALA A 30