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+ 156:sc= 0.0513 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) 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) 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=-0.098) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -50:sc= 1.17 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 64.617 45.057 -5.333 1.00 0.00 N ATOM 2 CA PHE A 1 65.133 44.229 -4.211 1.00 0.00 C ATOM 3 C PHE A 1 64.629 42.749 -4.267 1.00 0.00 C ATOM 4 O PHE A 1 65.495 41.867 -4.246 1.00 0.00 O ATOM 5 CB PHE A 1 64.904 44.926 -2.838 1.00 0.00 C ATOM 6 CG PHE A 1 65.780 46.170 -2.567 1.00 0.00 C ATOM 7 CD1 PHE A 1 67.028 46.044 -1.966 1.00 0.00 C ATOM 8 CD2 PHE A 1 65.332 47.436 -2.929 1.00 0.00 C ATOM 9 CE1 PHE A 1 67.806 47.161 -1.730 1.00 0.00 C ATOM 10 CE2 PHE A 1 66.116 48.548 -2.690 1.00 0.00 C ATOM 11 CZ PHE A 1 67.351 48.411 -2.092 1.00 0.00 C ATOM 0 H1 PHE A 1 64.623 46.059 -5.056 1.00 0.00 H new ATOM 0 H2 PHE A 1 65.222 44.925 -6.169 1.00 0.00 H new ATOM 0 H3 PHE A 1 63.645 44.766 -5.560 1.00 0.00 H new ATOM 0 HA PHE A 1 66.213 44.151 -4.332 1.00 0.00 H new ATOM 0 HB2 PHE A 1 63.856 45.219 -2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 1 65.083 44.198 -2.047 1.00 0.00 H new ATOM 0 HD1 PHE A 1 67.391 45.067 -1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 1 64.366 47.550 -3.399 1.00 0.00 H new ATOM 0 HE1 PHE A 1 68.773 47.055 -1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 1 65.761 49.528 -2.972 1.00 0.00 H new ATOM 0 HZ PHE A 1 67.962 49.283 -1.907 1.00 0.00 H new ATOM 23 N VAL A 2 63.297 42.467 -4.332 1.00 0.00 N ATOM 24 CA VAL A 2 62.738 41.079 -4.385 1.00 0.00 C ATOM 25 C VAL A 2 61.439 41.194 -5.235 1.00 0.00 C ATOM 26 O VAL A 2 60.482 41.820 -4.764 1.00 0.00 O ATOM 27 CB VAL A 2 62.514 40.343 -2.994 1.00 0.00 C ATOM 28 CG1 VAL A 2 63.835 39.875 -2.321 1.00 0.00 C ATOM 29 CG2 VAL A 2 61.612 41.033 -1.922 1.00 0.00 C ATOM 0 H VAL A 2 62.580 43.192 -4.349 1.00 0.00 H new ATOM 0 HA VAL A 2 63.479 40.417 -4.833 1.00 0.00 H new ATOM 0 HB VAL A 2 61.930 39.490 -3.339 1.00 0.00 H new ATOM 0 HG11 VAL A 2 63.607 39.381 -1.376 1.00 0.00 H new ATOM 0 HG12 VAL A 2 64.352 39.177 -2.980 1.00 0.00 H new ATOM 0 HG13 VAL A 2 64.474 40.738 -2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 2 61.560 40.406 -1.032 1.00 0.00 H new ATOM 0 HG22 VAL A 2 62.036 42.002 -1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 2 60.610 41.174 -2.326 1.00 0.00 H new ATOM 39 N ASN A 3 61.430 40.598 -6.448 1.00 0.00 N ATOM 40 CA ASN A 3 60.268 40.618 -7.375 1.00 0.00 C ATOM 41 C ASN A 3 59.464 39.311 -7.136 1.00 0.00 C ATOM 42 O ASN A 3 60.017 38.215 -7.291 1.00 0.00 O ATOM 43 CB ASN A 3 60.798 40.733 -8.825 1.00 0.00 C ATOM 44 CG ASN A 3 59.725 41.048 -9.883 1.00 0.00 C ATOM 45 OD1 ASN A 3 59.394 42.208 -10.121 1.00 0.00 O ATOM 46 ND2 ASN A 3 59.168 40.036 -10.531 1.00 0.00 N ATOM 0 H ASN A 3 62.231 40.086 -6.817 1.00 0.00 H new ATOM 0 HA ASN A 3 59.608 41.468 -7.202 1.00 0.00 H new ATOM 0 HB2 ASN A 3 61.560 41.512 -8.857 1.00 0.00 H new ATOM 0 HB3 ASN A 3 61.288 39.797 -9.093 1.00 0.00 H new ATOM 0 HD21 ASN A 3 58.455 40.214 -11.238 1.00 0.00 H new ATOM 0 HD22 ASN A 3 59.453 39.079 -10.323 1.00 0.00 H new ATOM 53 N GLN A 4 58.174 39.461 -6.767 1.00 0.00 N ATOM 54 CA GLN A 4 57.246 38.325 -6.495 1.00 0.00 C ATOM 55 C GLN A 4 56.502 37.964 -7.810 1.00 0.00 C ATOM 56 O GLN A 4 55.685 38.770 -8.270 1.00 0.00 O ATOM 57 CB GLN A 4 56.313 38.587 -5.273 1.00 0.00 C ATOM 58 CG GLN A 4 55.274 39.743 -5.265 1.00 0.00 C ATOM 59 CD GLN A 4 54.495 39.804 -3.947 1.00 0.00 C ATOM 60 OE1 GLN A 4 54.980 40.345 -2.954 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.286 39.263 -3.900 1.00 0.00 N ATOM 0 H GLN A 4 57.738 40.375 -6.647 1.00 0.00 H new ATOM 0 HA GLN A 4 57.818 37.450 -6.187 1.00 0.00 H new ATOM 0 HB2 GLN A 4 55.759 37.665 -5.097 1.00 0.00 H new ATOM 0 HB3 GLN A 4 56.961 38.740 -4.410 1.00 0.00 H new ATOM 0 HG2 GLN A 4 55.786 40.692 -5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 4 54.577 39.610 -6.092 1.00 0.00 H new ATOM 0 HE21 GLN A 4 52.894 38.817 -4.730 1.00 0.00 H new ATOM 0 HE22 GLN A 4 52.747 39.292 -3.034 1.00 0.00 H new ATOM 70 N HIS A 5 56.806 36.780 -8.382 1.00 0.00 N ATOM 71 CA HIS A 5 56.190 36.279 -9.644 1.00 0.00 C ATOM 72 C HIS A 5 54.841 35.551 -9.373 1.00 0.00 C ATOM 73 O HIS A 5 54.724 34.815 -8.387 1.00 0.00 O ATOM 74 CB HIS A 5 57.206 35.413 -10.439 1.00 0.00 C ATOM 75 CG HIS A 5 57.693 34.089 -9.849 1.00 0.00 C ATOM 76 ND1 HIS A 5 57.096 32.863 -10.086 1.00 0.00 N ATOM 77 CD2 HIS A 5 58.798 33.941 -8.996 1.00 0.00 C ATOM 78 CE1 HIS A 5 57.913 32.057 -9.338 1.00 0.00 C ATOM 79 NE2 HIS A 5 58.959 32.611 -8.648 1.00 0.00 N ATOM 0 H HIS A 5 57.489 36.136 -7.984 1.00 0.00 H new ATOM 0 HA HIS A 5 55.942 37.133 -10.275 1.00 0.00 H new ATOM 0 HB2 HIS A 5 56.759 35.193 -11.409 1.00 0.00 H new ATOM 0 HB3 HIS A 5 58.085 36.030 -10.626 1.00 0.00 H new ATOM 0 HD2 HIS A 5 59.431 34.749 -8.660 1.00 0.00 H new ATOM 0 HE1 HIS A 5 57.734 30.993 -9.293 1.00 0.00 H new ATOM 0 HE2 HIS A 5 59.657 32.170 -8.049 1.00 0.00 H new ATOM 88 N LEU A 6 53.839 35.740 -10.277 1.00 0.00 N ATOM 89 CA LEU A 6 52.458 35.135 -10.220 1.00 0.00 C ATOM 90 C LEU A 6 51.653 35.640 -8.982 1.00 0.00 C ATOM 91 O LEU A 6 52.221 35.694 -7.884 1.00 0.00 O ATOM 92 CB LEU A 6 52.386 33.564 -10.336 1.00 0.00 C ATOM 93 CG LEU A 6 52.859 32.868 -11.666 1.00 0.00 C ATOM 94 CD1 LEU A 6 53.199 31.374 -11.438 1.00 0.00 C ATOM 95 CD2 LEU A 6 51.861 32.994 -12.852 1.00 0.00 C ATOM 0 H LEU A 6 53.965 36.335 -11.096 1.00 0.00 H new ATOM 0 HA LEU A 6 51.985 35.498 -11.132 1.00 0.00 H new ATOM 0 HB2 LEU A 6 52.977 33.148 -9.520 1.00 0.00 H new ATOM 0 HB3 LEU A 6 51.351 33.270 -10.162 1.00 0.00 H new ATOM 0 HG LEU A 6 53.757 33.416 -11.951 1.00 0.00 H new ATOM 0 HD11 LEU A 6 53.522 30.927 -12.378 1.00 0.00 H new ATOM 0 HD12 LEU A 6 54.000 31.291 -10.703 1.00 0.00 H new ATOM 0 HD13 LEU A 6 52.315 30.851 -11.072 1.00 0.00 H new ATOM 0 HD21 LEU A 6 52.268 32.486 -13.726 1.00 0.00 H new ATOM 0 HD22 LEU A 6 50.910 32.538 -12.577 1.00 0.00 H new ATOM 0 HD23 LEU A 6 51.704 34.047 -13.085 1.00 0.00 H new ATOM 107 N SER A 7 50.356 35.979 -9.178 1.00 0.00 N ATOM 108 CA SER A 7 49.458 36.480 -8.105 1.00 0.00 C ATOM 109 C SER A 7 48.887 35.331 -7.236 1.00 0.00 C ATOM 110 O SER A 7 48.458 34.311 -7.789 1.00 0.00 O ATOM 111 CB SER A 7 48.308 37.260 -8.759 1.00 0.00 C ATOM 112 OG SER A 7 47.529 36.425 -9.609 1.00 0.00 O ATOM 0 H SER A 7 49.900 35.913 -10.088 1.00 0.00 H new ATOM 0 HA SER A 7 50.037 37.124 -7.443 1.00 0.00 H new ATOM 0 HB2 SER A 7 47.671 37.689 -7.985 1.00 0.00 H new ATOM 0 HB3 SER A 7 48.713 38.092 -9.336 1.00 0.00 H new ATOM 0 HG SER A 7 46.804 36.950 -10.009 1.00 0.00 H new ATOM 118 N GLY A 8 48.881 35.534 -5.902 1.00 0.00 N ATOM 119 CA GLY A 8 48.379 34.540 -4.925 1.00 0.00 C ATOM 120 C GLY A 8 47.783 35.213 -3.683 1.00 0.00 C ATOM 121 O GLY A 8 46.558 35.362 -3.619 1.00 0.00 O ATOM 0 H GLY A 8 49.224 36.392 -5.470 1.00 0.00 H new ATOM 0 HA2 GLY A 8 47.622 33.915 -5.399 1.00 0.00 H new ATOM 0 HA3 GLY A 8 49.194 33.881 -4.626 1.00 0.00 H new ATOM 125 N SER A 9 48.655 35.601 -2.727 1.00 0.00 N ATOM 126 CA SER A 9 48.244 36.259 -1.452 1.00 0.00 C ATOM 127 C SER A 9 47.696 37.714 -1.537 1.00 0.00 C ATOM 128 O SER A 9 46.754 37.984 -0.785 1.00 0.00 O ATOM 129 CB SER A 9 49.401 36.165 -0.442 1.00 0.00 C ATOM 130 OG SER A 9 49.741 34.807 -0.187 1.00 0.00 O ATOM 0 H SER A 9 49.663 35.470 -2.810 1.00 0.00 H new ATOM 0 HA SER A 9 47.368 35.698 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.271 36.696 -0.829 1.00 0.00 H new ATOM 0 HB3 SER A 9 49.117 36.654 0.490 1.00 0.00 H new ATOM 0 HG SER A 9 50.480 34.770 0.456 1.00 0.00 H new ATOM 136 N HIS A 10 48.223 38.631 -2.400 1.00 0.00 N ATOM 137 CA HIS A 10 47.710 40.040 -2.534 1.00 0.00 C ATOM 138 C HIS A 10 46.190 40.151 -2.910 1.00 0.00 C ATOM 139 O HIS A 10 45.442 40.808 -2.169 1.00 0.00 O ATOM 140 CB HIS A 10 48.667 40.913 -3.387 1.00 0.00 C ATOM 141 CG HIS A 10 48.763 40.607 -4.878 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.869 41.072 -5.827 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.774 39.846 -5.487 1.00 0.00 C ATOM 144 CE1 HIS A 10 48.433 40.542 -6.958 1.00 0.00 C ATOM 145 NE2 HIS A 10 49.575 39.793 -6.855 1.00 0.00 N ATOM 0 H HIS A 10 49.007 38.424 -3.019 1.00 0.00 H new ATOM 0 HA HIS A 10 47.725 40.472 -1.533 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.360 41.953 -3.277 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.667 40.829 -2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 10 50.590 39.370 -4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.980 40.714 -7.923 1.00 0.00 H new ATOM 0 HE2 HIS A 10 50.122 39.329 -7.580 1.00 0.00 H new ATOM 154 N LEU A 11 45.732 39.443 -3.986 1.00 0.00 N ATOM 155 CA LEU A 11 44.304 39.390 -4.421 1.00 0.00 C ATOM 156 C LEU A 11 43.440 38.816 -3.244 1.00 0.00 C ATOM 157 O LEU A 11 42.856 39.648 -2.554 1.00 0.00 O ATOM 158 CB LEU A 11 44.238 38.680 -5.833 1.00 0.00 C ATOM 159 CG LEU A 11 42.862 38.262 -6.473 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.974 39.454 -6.923 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.058 37.289 -7.664 1.00 0.00 C ATOM 0 H LEU A 11 46.350 38.889 -4.579 1.00 0.00 H new ATOM 0 HA LEU A 11 43.850 40.363 -4.607 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.732 39.341 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.844 37.777 -5.763 1.00 0.00 H new ATOM 0 HG LEU A 11 42.330 37.759 -5.665 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.046 39.075 -7.352 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.746 40.083 -6.062 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.506 40.042 -7.671 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.086 37.023 -8.080 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.662 37.772 -8.432 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.564 36.388 -7.318 1.00 0.00 H new ATOM 173 N VAL A 12 43.523 37.504 -2.903 1.00 0.00 N ATOM 174 CA VAL A 12 42.778 36.818 -1.774 1.00 0.00 C ATOM 175 C VAL A 12 42.866 37.578 -0.391 1.00 0.00 C ATOM 176 O VAL A 12 41.968 37.345 0.421 1.00 0.00 O ATOM 177 CB VAL A 12 43.143 35.267 -1.688 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.227 34.439 -0.735 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.227 34.467 -3.035 1.00 0.00 C ATOM 0 H VAL A 12 44.126 36.859 -3.413 1.00 0.00 H new ATOM 0 HA VAL A 12 41.719 36.871 -2.026 1.00 0.00 H new ATOM 0 HB VAL A 12 44.153 35.358 -1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 12 42.546 33.397 -0.738 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.299 34.838 0.277 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.194 34.503 -1.077 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.483 33.428 -2.826 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.264 34.508 -3.543 1.00 0.00 H new ATOM 0 HG23 VAL A 12 43.993 34.908 -3.673 1.00 0.00 H new ATOM 189 N GLU A 13 43.931 38.353 -0.075 1.00 0.00 N ATOM 190 CA GLU A 13 44.000 39.162 1.182 1.00 0.00 C ATOM 191 C GLU A 13 43.184 40.492 1.102 1.00 0.00 C ATOM 192 O GLU A 13 42.912 40.982 2.186 1.00 0.00 O ATOM 193 CB GLU A 13 45.417 39.428 1.757 1.00 0.00 C ATOM 194 CG GLU A 13 46.254 38.223 2.252 1.00 0.00 C ATOM 195 CD GLU A 13 45.849 37.675 3.622 1.00 0.00 C ATOM 196 OE1 GLU A 13 46.491 37.879 4.651 1.00 0.00 O ATOM 197 OE2 GLU A 13 44.695 36.939 3.557 1.00 0.00 O ATOM 0 H GLU A 13 44.757 38.440 -0.667 1.00 0.00 H new ATOM 0 HA GLU A 13 43.524 38.496 1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.996 39.939 0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.311 40.122 2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.177 37.420 1.519 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.302 38.519 2.291 1.00 0.00 H new ATOM 205 N ALA A 14 42.938 41.140 -0.057 1.00 0.00 N ATOM 206 CA ALA A 14 42.113 42.390 -0.177 1.00 0.00 C ATOM 207 C ALA A 14 40.562 42.320 0.013 1.00 0.00 C ATOM 208 O ALA A 14 40.001 43.281 0.549 1.00 0.00 O ATOM 209 CB ALA A 14 42.385 42.858 -1.627 1.00 0.00 C ATOM 0 H ALA A 14 43.305 40.817 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 14 42.413 43.035 0.649 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.827 43.773 -1.825 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.451 43.049 -1.754 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.070 42.082 -2.325 1.00 0.00 H new ATOM 215 N LEU A 15 39.892 41.251 -0.457 1.00 0.00 N ATOM 216 CA LEU A 15 38.410 41.038 -0.397 1.00 0.00 C ATOM 217 C LEU A 15 37.750 40.727 0.953 1.00 0.00 C ATOM 218 O LEU A 15 36.601 41.111 1.196 1.00 0.00 O ATOM 219 CB LEU A 15 37.973 39.966 -1.494 1.00 0.00 C ATOM 220 CG LEU A 15 38.740 38.628 -1.848 1.00 0.00 C ATOM 221 CD1 LEU A 15 39.925 38.920 -2.797 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.199 37.812 -0.608 1.00 0.00 C ATOM 0 H LEU A 15 40.375 40.475 -0.909 1.00 0.00 H new ATOM 0 HA LEU A 15 38.022 42.035 -0.604 1.00 0.00 H new ATOM 0 HB2 LEU A 15 36.962 39.662 -1.221 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.898 40.518 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 15 38.018 37.991 -2.358 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.442 37.989 -3.031 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.552 39.369 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.618 39.608 -2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.716 36.911 -0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 15 39.874 38.418 -0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.329 37.534 -0.013 1.00 0.00 H new ATOM 234 N TYR A 16 38.512 40.060 1.799 1.00 0.00 N ATOM 235 CA TYR A 16 38.209 39.667 3.190 1.00 0.00 C ATOM 236 C TYR A 16 37.422 40.649 4.157 1.00 0.00 C ATOM 237 O TYR A 16 36.725 40.199 5.070 1.00 0.00 O ATOM 238 CB TYR A 16 39.708 39.413 3.605 1.00 0.00 C ATOM 239 CG TYR A 16 40.692 40.601 3.988 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.650 41.897 3.451 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.761 40.297 4.817 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.541 42.871 3.862 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.668 41.262 5.209 1.00 0.00 C ATOM 244 CZ TYR A 16 42.547 42.554 4.747 1.00 0.00 C ATOM 245 OH TYR A 16 43.453 43.509 5.130 1.00 0.00 O ATOM 0 H TYR A 16 39.442 39.746 1.521 1.00 0.00 H new ATOM 0 HA TYR A 16 37.476 38.864 3.267 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.687 38.736 4.459 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.174 38.873 2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 16 39.909 42.138 2.704 1.00 0.00 H new ATOM 0 HD2 TYR A 16 41.887 39.282 5.164 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.448 43.880 3.489 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.474 41.003 5.879 1.00 0.00 H new ATOM 0 HH TYR A 16 44.095 43.118 5.759 1.00 0.00 H new ATOM 255 N LEU A 17 37.585 41.960 3.908 1.00 0.00 N ATOM 256 CA LEU A 17 37.033 43.115 4.639 1.00 0.00 C ATOM 257 C LEU A 17 35.550 43.420 4.271 1.00 0.00 C ATOM 258 O LEU A 17 34.739 43.510 5.199 1.00 0.00 O ATOM 259 CB LEU A 17 38.118 44.258 4.411 1.00 0.00 C ATOM 260 CG LEU A 17 38.669 45.053 5.651 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.542 44.202 6.627 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.485 46.293 5.202 1.00 0.00 C ATOM 0 H LEU A 17 38.157 42.266 3.121 1.00 0.00 H new ATOM 0 HA LEU A 17 36.906 42.956 5.710 1.00 0.00 H new ATOM 0 HB2 LEU A 17 38.971 43.804 3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.689 44.984 3.720 1.00 0.00 H new ATOM 0 HG LEU A 17 37.778 45.357 6.200 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.880 44.828 7.453 1.00 0.00 H new ATOM 0 HD12 LEU A 17 38.950 43.375 7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.407 43.808 6.093 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.854 46.823 6.080 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.329 45.972 4.591 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.847 46.957 4.618 1.00 0.00 H new ATOM 274 N VAL A 18 35.201 43.571 2.964 1.00 0.00 N ATOM 275 CA VAL A 18 33.798 43.818 2.469 1.00 0.00 C ATOM 276 C VAL A 18 33.049 42.421 2.439 1.00 0.00 C ATOM 277 O VAL A 18 31.994 42.334 3.076 1.00 0.00 O ATOM 278 CB VAL A 18 33.751 44.694 1.141 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.327 44.920 0.544 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.427 46.099 1.251 1.00 0.00 C ATOM 0 H VAL A 18 35.885 43.526 2.209 1.00 0.00 H new ATOM 0 HA VAL A 18 33.241 44.461 3.151 1.00 0.00 H new ATOM 0 HB VAL A 18 34.330 44.060 0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.403 45.528 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.879 43.958 0.296 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.703 45.433 1.276 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.343 46.619 0.297 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.930 46.682 2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.480 45.977 1.507 1.00 0.00 H new ATOM 290 N SER A 19 33.575 41.385 1.729 1.00 0.00 N ATOM 291 CA SER A 19 32.966 40.026 1.630 1.00 0.00 C ATOM 292 C SER A 19 32.670 39.233 2.946 1.00 0.00 C ATOM 293 O SER A 19 31.598 38.621 2.994 1.00 0.00 O ATOM 294 CB SER A 19 33.832 39.185 0.673 1.00 0.00 C ATOM 295 OG SER A 19 35.102 38.942 1.261 1.00 0.00 O ATOM 0 H SER A 19 34.444 41.470 1.203 1.00 0.00 H new ATOM 0 HA SER A 19 31.957 40.210 1.260 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.335 38.240 0.454 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.954 39.708 -0.276 1.00 0.00 H new ATOM 0 HG SER A 19 35.485 39.788 1.574 1.00 0.00 H new ATOM 301 N GLY A 20 33.570 39.240 3.965 1.00 0.00 N ATOM 302 CA GLY A 20 33.375 38.515 5.242 1.00 0.00 C ATOM 303 C GLY A 20 34.631 37.687 5.545 1.00 0.00 C ATOM 304 O GLY A 20 34.983 36.813 4.741 1.00 0.00 O ATOM 0 H GLY A 20 34.452 39.751 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.186 39.221 6.050 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.503 37.865 5.176 1.00 0.00 H new ATOM 308 N GLU A 21 35.256 37.936 6.722 1.00 0.00 N ATOM 309 CA GLU A 21 36.510 37.246 7.211 1.00 0.00 C ATOM 310 C GLU A 21 36.679 35.722 6.868 1.00 0.00 C ATOM 311 O GLU A 21 37.790 35.342 6.482 1.00 0.00 O ATOM 312 CB GLU A 21 36.741 37.514 8.737 1.00 0.00 C ATOM 313 CG GLU A 21 37.205 38.929 9.155 1.00 0.00 C ATOM 314 CD GLU A 21 37.356 39.060 10.665 1.00 0.00 C ATOM 315 OE1 GLU A 21 36.515 39.593 11.387 1.00 0.00 O ATOM 316 OE2 GLU A 21 38.532 38.516 11.111 1.00 0.00 O ATOM 0 H GLU A 21 34.909 38.632 7.382 1.00 0.00 H new ATOM 0 HA GLU A 21 37.296 37.715 6.619 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.810 37.298 9.260 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.481 36.799 9.095 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.157 39.154 8.675 1.00 0.00 H new ATOM 0 HG3 GLU A 21 36.486 39.666 8.798 1.00 0.00 H new ATOM 324 N ARG A 22 35.609 34.899 7.002 1.00 0.00 N ATOM 325 CA ARG A 22 35.622 33.450 6.646 1.00 0.00 C ATOM 326 C ARG A 22 34.431 33.191 5.650 1.00 0.00 C ATOM 327 O ARG A 22 33.483 32.466 5.985 1.00 0.00 O ATOM 328 CB ARG A 22 35.648 32.630 7.975 1.00 0.00 C ATOM 329 CG ARG A 22 35.916 31.108 7.833 1.00 0.00 C ATOM 330 CD ARG A 22 35.902 30.288 9.140 1.00 0.00 C ATOM 331 NE ARG A 22 34.530 29.969 9.631 1.00 0.00 N ATOM 332 CZ ARG A 22 34.220 29.284 10.762 1.00 0.00 C ATOM 333 NH1 ARG A 22 35.094 28.775 11.643 1.00 0.00 N ATOM 334 NH2 ARG A 22 32.938 29.103 11.019 1.00 0.00 N ATOM 0 H ARG A 22 34.709 35.218 7.360 1.00 0.00 H new ATOM 0 HA ARG A 22 36.508 33.117 6.106 1.00 0.00 H new ATOM 0 HB2 ARG A 22 36.414 33.054 8.625 1.00 0.00 H new ATOM 0 HB3 ARG A 22 34.691 32.764 8.480 1.00 0.00 H new ATOM 0 HG2 ARG A 22 35.169 30.690 7.159 1.00 0.00 H new ATOM 0 HG3 ARG A 22 36.887 30.974 7.355 1.00 0.00 H new ATOM 0 HD2 ARG A 22 36.447 29.358 8.981 1.00 0.00 H new ATOM 0 HD3 ARG A 22 36.435 30.842 9.912 1.00 0.00 H new ATOM 0 HE ARG A 22 33.749 30.297 9.062 1.00 0.00 H new ATOM 0 HH11 ARG A 22 36.096 28.888 11.491 1.00 0.00 H new ATOM 0 HH12 ARG A 22 34.756 28.275 12.465 1.00 0.00 H new ATOM 0 HH21 ARG A 22 32.233 29.471 10.381 1.00 0.00 H new ATOM 0 HH22 ARG A 22 32.652 28.595 11.856 1.00 0.00 H new ATOM 348 N GLY A 23 34.521 33.770 4.425 1.00 0.00 N ATOM 349 CA GLY A 23 33.484 33.614 3.388 1.00 0.00 C ATOM 350 C GLY A 23 33.980 34.192 2.062 1.00 0.00 C ATOM 351 O GLY A 23 33.795 35.391 1.827 1.00 0.00 O ATOM 0 H GLY A 23 35.308 34.351 4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.237 32.560 3.265 1.00 0.00 H new ATOM 0 HA3 GLY A 23 32.570 34.122 3.696 1.00 0.00 H new ATOM 355 N PHE A 24 34.596 33.329 1.227 1.00 0.00 N ATOM 356 CA PHE A 24 35.144 33.711 -0.100 1.00 0.00 C ATOM 357 C PHE A 24 34.035 33.437 -1.154 1.00 0.00 C ATOM 358 O PHE A 24 33.703 32.274 -1.418 1.00 0.00 O ATOM 359 CB PHE A 24 36.450 32.909 -0.349 1.00 0.00 C ATOM 360 CG PHE A 24 37.250 33.334 -1.603 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.221 34.328 -1.528 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.005 32.725 -2.830 1.00 0.00 C ATOM 363 CE1 PHE A 24 38.929 34.699 -2.655 1.00 0.00 C ATOM 364 CE2 PHE A 24 37.716 33.102 -3.952 1.00 0.00 C ATOM 365 CZ PHE A 24 38.677 34.087 -3.865 1.00 0.00 C ATOM 0 H PHE A 24 34.730 32.343 1.451 1.00 0.00 H new ATOM 0 HA PHE A 24 35.412 34.766 -0.161 1.00 0.00 H new ATOM 0 HB2 PHE A 24 37.093 33.011 0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.198 31.852 -0.438 1.00 0.00 H new ATOM 0 HD1 PHE A 24 38.422 34.812 -0.584 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.254 31.953 -2.905 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.682 35.470 -2.588 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.519 32.624 -4.900 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.232 34.379 -4.744 1.00 0.00 H new ATOM 375 N PHE A 25 33.462 34.530 -1.705 1.00 0.00 N ATOM 376 CA PHE A 25 32.393 34.488 -2.740 1.00 0.00 C ATOM 377 C PHE A 25 32.671 35.690 -3.680 1.00 0.00 C ATOM 378 O PHE A 25 32.389 36.835 -3.303 1.00 0.00 O ATOM 379 CB PHE A 25 30.945 34.445 -2.163 1.00 0.00 C ATOM 380 CG PHE A 25 30.478 35.617 -1.266 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.734 35.602 0.100 1.00 0.00 C ATOM 382 CD2 PHE A 25 29.816 36.708 -1.818 1.00 0.00 C ATOM 383 CE1 PHE A 25 30.330 36.656 0.896 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.417 37.759 -1.016 1.00 0.00 C ATOM 385 CZ PHE A 25 29.673 37.734 0.339 1.00 0.00 C ATOM 0 H PHE A 25 33.729 35.479 -1.444 1.00 0.00 H new ATOM 0 HA PHE A 25 32.431 33.551 -3.295 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.254 34.373 -3.003 1.00 0.00 H new ATOM 0 HB3 PHE A 25 30.843 33.525 -1.588 1.00 0.00 H new ATOM 0 HD1 PHE A 25 31.251 34.763 0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 25 29.613 36.734 -2.878 1.00 0.00 H new ATOM 0 HE1 PHE A 25 30.529 36.636 1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 25 28.903 38.603 -1.451 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.360 38.557 0.964 1.00 0.00 H new ATOM 395 N TYR A 26 33.256 35.413 -4.865 1.00 0.00 N ATOM 396 CA TYR A 26 33.593 36.446 -5.880 1.00 0.00 C ATOM 397 C TYR A 26 32.434 36.449 -6.918 1.00 0.00 C ATOM 398 O TYR A 26 32.432 35.655 -7.868 1.00 0.00 O ATOM 399 CB TYR A 26 35.004 36.131 -6.447 1.00 0.00 C ATOM 400 CG TYR A 26 35.592 37.224 -7.367 1.00 0.00 C ATOM 401 CD1 TYR A 26 36.351 38.265 -6.841 1.00 0.00 C ATOM 402 CD2 TYR A 26 35.389 37.169 -8.743 1.00 0.00 C ATOM 403 CE1 TYR A 26 36.894 39.225 -7.672 1.00 0.00 C ATOM 404 CE2 TYR A 26 35.936 38.133 -9.567 1.00 0.00 C ATOM 405 CZ TYR A 26 36.687 39.159 -9.034 1.00 0.00 C ATOM 406 OH TYR A 26 37.231 40.110 -9.857 1.00 0.00 O ATOM 0 H TYR A 26 33.510 34.467 -5.149 1.00 0.00 H new ATOM 0 HA TYR A 26 33.664 37.459 -5.484 1.00 0.00 H new ATOM 0 HB2 TYR A 26 35.688 35.971 -5.613 1.00 0.00 H new ATOM 0 HB3 TYR A 26 34.956 35.195 -7.003 1.00 0.00 H new ATOM 0 HD1 TYR A 26 36.517 38.323 -5.775 1.00 0.00 H new ATOM 0 HD2 TYR A 26 34.801 36.369 -9.168 1.00 0.00 H new ATOM 0 HE1 TYR A 26 37.482 40.029 -7.255 1.00 0.00 H new ATOM 0 HE2 TYR A 26 35.775 38.083 -10.634 1.00 0.00 H new ATOM 0 HH TYR A 26 36.990 39.915 -10.787 1.00 0.00 H new ATOM 416 N THR A 27 31.435 37.332 -6.678 1.00 0.00 N ATOM 417 CA THR A 27 30.231 37.498 -7.543 1.00 0.00 C ATOM 418 C THR A 27 29.941 39.057 -7.540 1.00 0.00 C ATOM 419 O THR A 27 29.580 39.505 -6.441 1.00 0.00 O ATOM 420 CB THR A 27 29.037 36.610 -7.053 1.00 0.00 C ATOM 421 OG1 THR A 27 29.485 35.279 -6.823 1.00 0.00 O ATOM 422 CG2 THR A 27 27.838 36.497 -8.014 1.00 0.00 C ATOM 0 H THR A 27 31.438 37.957 -5.872 1.00 0.00 H new ATOM 0 HA THR A 27 30.388 37.150 -8.564 1.00 0.00 H new ATOM 0 HB THR A 27 28.691 37.122 -6.155 1.00 0.00 H new ATOM 0 HG1 THR A 27 28.734 34.730 -6.515 1.00 0.00 H new ATOM 0 HG21 THR A 27 27.074 35.859 -7.570 1.00 0.00 H new ATOM 0 HG22 THR A 27 27.422 37.488 -8.195 1.00 0.00 H new ATOM 0 HG23 THR A 27 28.168 36.064 -8.958 1.00 0.00 H new ATOM 430 N PRO A 28 30.016 39.923 -8.630 1.00 0.00 N ATOM 431 CA PRO A 28 29.777 41.392 -8.515 1.00 0.00 C ATOM 432 C PRO A 28 28.300 41.763 -8.237 1.00 0.00 C ATOM 433 O PRO A 28 27.405 41.205 -8.878 1.00 0.00 O ATOM 434 CB PRO A 28 30.264 41.981 -9.851 1.00 0.00 C ATOM 435 CG PRO A 28 31.251 40.949 -10.379 1.00 0.00 C ATOM 436 CD PRO A 28 30.634 39.625 -9.950 1.00 0.00 C ATOM 0 HA PRO A 28 30.313 41.798 -7.657 1.00 0.00 H new ATOM 0 HB2 PRO A 28 29.437 42.132 -10.545 1.00 0.00 H new ATOM 0 HB3 PRO A 28 30.741 42.951 -9.708 1.00 0.00 H new ATOM 0 HG2 PRO A 28 31.358 41.011 -11.462 1.00 0.00 H new ATOM 0 HG3 PRO A 28 32.245 41.087 -9.952 1.00 0.00 H new ATOM 0 HD2 PRO A 28 29.891 39.280 -10.669 1.00 0.00 H new ATOM 0 HD3 PRO A 28 31.388 38.842 -9.870 1.00 0.00 H new ATOM 444 N LYS A 29 28.066 42.706 -7.286 1.00 0.00 N ATOM 445 CA LYS A 29 26.716 43.222 -6.849 1.00 0.00 C ATOM 446 C LYS A 29 25.874 42.094 -6.182 1.00 0.00 C ATOM 447 O LYS A 29 25.745 41.022 -6.785 1.00 0.00 O ATOM 448 CB LYS A 29 25.840 43.956 -7.921 1.00 0.00 C ATOM 449 CG LYS A 29 26.399 45.288 -8.490 1.00 0.00 C ATOM 450 CD LYS A 29 25.553 46.000 -9.582 1.00 0.00 C ATOM 451 CE LYS A 29 24.351 46.870 -9.136 1.00 0.00 C ATOM 452 NZ LYS A 29 24.735 48.176 -8.562 1.00 0.00 N ATOM 0 H LYS A 29 28.830 43.151 -6.778 1.00 0.00 H new ATOM 0 HA LYS A 29 26.984 44.002 -6.137 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.679 43.272 -8.754 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.863 44.158 -7.481 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.533 45.981 -7.660 1.00 0.00 H new ATOM 0 HG3 LYS A 29 27.388 45.091 -8.903 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.225 46.634 -10.160 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.175 45.235 -10.260 1.00 0.00 H new ATOM 0 HE2 LYS A 29 23.700 47.039 -9.994 1.00 0.00 H new ATOM 0 HE3 LYS A 29 23.769 46.317 -8.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 23.879 48.700 -8.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.332 48.025 -7.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.264 48.724 -9.270 1.00 0.00 H new ATOM 466 N ALA A 30 25.323 42.358 -4.976 1.00 0.00 N ATOM 467 CA ALA A 30 24.496 41.388 -4.221 1.00 0.00 C ATOM 468 C ALA A 30 23.015 41.534 -4.577 1.00 0.00 C ATOM 469 O ALA A 30 22.477 42.664 -4.545 1.00 0.00 O ATOM 470 CB ALA A 30 24.706 41.630 -2.727 1.00 0.00 C ATOM 471 OXT ALA A 30 22.381 40.504 -4.892 1.00 0.00 O ATOM 0 H ALA A 30 25.439 43.251 -4.497 1.00 0.00 H new ATOM 0 HA ALA A 30 24.800 40.375 -4.484 1.00 0.00 H new ATOM 0 HB1 ALA A 30 24.104 40.924 -2.156 1.00 0.00 H new ATOM 0 HB2 ALA A 30 25.759 41.492 -2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 30 24.406 42.648 -2.477 1.00 0.00 H new TER 477 ALA A 30