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+ 180:sc= 0 (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) 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 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 62.830 25.365 -9.330 1.00 0.00 N ATOM 2 CA PHE A 1 63.505 24.726 -8.176 1.00 0.00 C ATOM 3 C PHE A 1 62.559 24.666 -6.930 1.00 0.00 C ATOM 4 O PHE A 1 62.244 23.543 -6.522 1.00 0.00 O ATOM 5 CB PHE A 1 64.913 25.363 -7.981 1.00 0.00 C ATOM 6 CG PHE A 1 65.831 24.611 -6.991 1.00 0.00 C ATOM 7 CD1 PHE A 1 66.672 23.594 -7.432 1.00 0.00 C ATOM 8 CD2 PHE A 1 65.833 24.947 -5.641 1.00 0.00 C ATOM 9 CE1 PHE A 1 67.490 22.929 -6.541 1.00 0.00 C ATOM 10 CE2 PHE A 1 66.654 24.277 -4.756 1.00 0.00 C ATOM 11 CZ PHE A 1 67.481 23.269 -5.204 1.00 0.00 C ATOM 0 H1 PHE A 1 63.480 25.391 -10.141 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.982 24.818 -9.583 1.00 0.00 H new ATOM 0 H3 PHE A 1 62.553 26.335 -9.077 1.00 0.00 H new ATOM 0 HA PHE A 1 63.710 23.672 -8.363 1.00 0.00 H new ATOM 0 HB2 PHE A 1 65.411 25.414 -8.949 1.00 0.00 H new ATOM 0 HB3 PHE A 1 64.788 26.388 -7.632 1.00 0.00 H new ATOM 0 HD1 PHE A 1 66.685 23.323 -8.477 1.00 0.00 H new ATOM 0 HD2 PHE A 1 65.189 25.736 -5.283 1.00 0.00 H new ATOM 0 HE1 PHE A 1 68.139 22.140 -6.892 1.00 0.00 H new ATOM 0 HE2 PHE A 1 66.648 24.543 -3.709 1.00 0.00 H new ATOM 0 HZ PHE A 1 68.121 22.746 -4.509 1.00 0.00 H new ATOM 23 N VAL A 2 62.116 25.812 -6.340 1.00 0.00 N ATOM 24 CA VAL A 2 61.209 25.858 -5.151 1.00 0.00 C ATOM 25 C VAL A 2 59.767 26.020 -5.727 1.00 0.00 C ATOM 26 O VAL A 2 59.484 27.066 -6.322 1.00 0.00 O ATOM 27 CB VAL A 2 61.689 26.926 -4.077 1.00 0.00 C ATOM 28 CG1 VAL A 2 61.669 28.439 -4.462 1.00 0.00 C ATOM 29 CG2 VAL A 2 61.027 26.747 -2.682 1.00 0.00 C ATOM 0 H VAL A 2 62.379 26.738 -6.677 1.00 0.00 H new ATOM 0 HA VAL A 2 61.228 24.946 -4.554 1.00 0.00 H new ATOM 0 HB VAL A 2 62.747 26.666 -4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 2 62.026 29.033 -3.621 1.00 0.00 H new ATOM 0 HG12 VAL A 2 62.317 28.604 -5.323 1.00 0.00 H new ATOM 0 HG13 VAL A 2 60.651 28.738 -4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 2 61.402 27.511 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 2 59.946 26.845 -2.777 1.00 0.00 H new ATOM 0 HG23 VAL A 2 61.268 25.760 -2.289 1.00 0.00 H new ATOM 39 N ASN A 3 58.904 24.999 -5.531 1.00 0.00 N ATOM 40 CA ASN A 3 57.500 24.997 -6.020 1.00 0.00 C ATOM 41 C ASN A 3 56.602 25.549 -4.880 1.00 0.00 C ATOM 42 O ASN A 3 56.583 24.977 -3.783 1.00 0.00 O ATOM 43 CB ASN A 3 57.119 23.551 -6.427 1.00 0.00 C ATOM 44 CG ASN A 3 55.813 23.428 -7.232 1.00 0.00 C ATOM 45 OD1 ASN A 3 55.812 23.553 -8.456 1.00 0.00 O ATOM 46 ND2 ASN A 3 54.690 23.184 -6.573 1.00 0.00 N ATOM 0 H ASN A 3 59.158 24.149 -5.028 1.00 0.00 H new ATOM 0 HA ASN A 3 57.368 25.629 -6.898 1.00 0.00 H new ATOM 0 HB2 ASN A 3 57.933 23.128 -7.016 1.00 0.00 H new ATOM 0 HB3 ASN A 3 57.031 22.946 -5.524 1.00 0.00 H new ATOM 0 HD21 ASN A 3 53.809 23.097 -7.080 1.00 0.00 H new ATOM 0 HD22 ASN A 3 54.706 23.083 -5.558 1.00 0.00 H new ATOM 53 N GLN A 4 55.885 26.654 -5.171 1.00 0.00 N ATOM 54 CA GLN A 4 54.966 27.331 -4.208 1.00 0.00 C ATOM 55 C GLN A 4 53.538 26.776 -4.460 1.00 0.00 C ATOM 56 O GLN A 4 53.072 26.769 -5.607 1.00 0.00 O ATOM 57 CB GLN A 4 54.953 28.876 -4.396 1.00 0.00 C ATOM 58 CG GLN A 4 56.188 29.657 -3.890 1.00 0.00 C ATOM 59 CD GLN A 4 56.076 31.159 -4.177 1.00 0.00 C ATOM 60 OE1 GLN A 4 56.345 31.608 -5.290 1.00 0.00 O ATOM 61 NE2 GLN A 4 55.684 31.963 -3.200 1.00 0.00 N ATOM 0 H GLN A 4 55.921 27.111 -6.082 1.00 0.00 H new ATOM 0 HA GLN A 4 55.308 27.132 -3.192 1.00 0.00 H new ATOM 0 HB2 GLN A 4 54.831 29.087 -5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 4 54.072 29.271 -3.890 1.00 0.00 H new ATOM 0 HG2 GLN A 4 56.301 29.501 -2.817 1.00 0.00 H new ATOM 0 HG3 GLN A 4 57.086 29.263 -4.366 1.00 0.00 H new ATOM 0 HE21 GLN A 4 55.464 31.579 -2.281 1.00 0.00 H new ATOM 0 HE22 GLN A 4 55.603 32.966 -3.367 1.00 0.00 H new ATOM 70 N HIS A 5 52.859 26.355 -3.371 1.00 0.00 N ATOM 71 CA HIS A 5 51.472 25.791 -3.418 1.00 0.00 C ATOM 72 C HIS A 5 50.354 26.873 -3.614 1.00 0.00 C ATOM 73 O HIS A 5 49.544 26.675 -4.527 1.00 0.00 O ATOM 74 CB HIS A 5 51.211 24.857 -2.199 1.00 0.00 C ATOM 75 CG HIS A 5 51.953 23.527 -2.212 1.00 0.00 C ATOM 76 ND1 HIS A 5 51.523 22.399 -2.888 1.00 0.00 N ATOM 77 CD2 HIS A 5 53.168 23.274 -1.556 1.00 0.00 C ATOM 78 CE1 HIS A 5 52.542 21.538 -2.575 1.00 0.00 C ATOM 79 NE2 HIS A 5 53.572 21.970 -1.781 1.00 0.00 N ATOM 0 H HIS A 5 53.248 26.392 -2.429 1.00 0.00 H new ATOM 0 HA HIS A 5 51.413 25.180 -4.319 1.00 0.00 H new ATOM 0 HB2 HIS A 5 51.482 25.394 -1.290 1.00 0.00 H new ATOM 0 HB3 HIS A 5 50.141 24.654 -2.143 1.00 0.00 H new ATOM 0 HD2 HIS A 5 53.710 23.994 -0.961 1.00 0.00 H new ATOM 0 HE1 HIS A 5 52.533 20.526 -2.952 1.00 0.00 H new ATOM 0 HE2 HIS A 5 54.399 21.473 -1.451 1.00 0.00 H new ATOM 88 N LEU A 6 50.297 27.968 -2.806 1.00 0.00 N ATOM 89 CA LEU A 6 49.272 29.043 -2.933 1.00 0.00 C ATOM 90 C LEU A 6 49.932 30.172 -3.762 1.00 0.00 C ATOM 91 O LEU A 6 50.927 30.760 -3.317 1.00 0.00 O ATOM 92 CB LEU A 6 48.784 29.571 -1.543 1.00 0.00 C ATOM 93 CG LEU A 6 47.887 28.650 -0.630 1.00 0.00 C ATOM 94 CD1 LEU A 6 47.906 29.118 0.847 1.00 0.00 C ATOM 95 CD2 LEU A 6 46.412 28.499 -1.103 1.00 0.00 C ATOM 0 H LEU A 6 50.960 28.130 -2.048 1.00 0.00 H new ATOM 0 HA LEU A 6 48.377 28.658 -3.422 1.00 0.00 H new ATOM 0 HB2 LEU A 6 49.670 29.838 -0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 6 48.230 30.493 -1.721 1.00 0.00 H new ATOM 0 HG LEU A 6 48.345 27.665 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 6 47.277 28.459 1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 6 48.928 29.086 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 6 47.527 30.138 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 6 45.874 27.849 -0.414 1.00 0.00 H new ATOM 0 HD22 LEU A 6 45.935 29.479 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 6 46.393 28.064 -2.102 1.00 0.00 H new ATOM 107 N SER A 7 49.376 30.436 -4.962 1.00 0.00 N ATOM 108 CA SER A 7 49.878 31.477 -5.895 1.00 0.00 C ATOM 109 C SER A 7 48.922 32.692 -5.887 1.00 0.00 C ATOM 110 O SER A 7 47.704 32.521 -6.030 1.00 0.00 O ATOM 111 CB SER A 7 49.946 30.885 -7.309 1.00 0.00 C ATOM 112 OG SER A 7 50.879 29.814 -7.354 1.00 0.00 O ATOM 0 H SER A 7 48.562 29.933 -5.317 1.00 0.00 H new ATOM 0 HA SER A 7 50.869 31.804 -5.582 1.00 0.00 H new ATOM 0 HB2 SER A 7 48.960 30.530 -7.609 1.00 0.00 H new ATOM 0 HB3 SER A 7 50.236 31.658 -8.020 1.00 0.00 H new ATOM 0 HG SER A 7 50.910 29.445 -8.261 1.00 0.00 H new ATOM 118 N GLY A 8 49.506 33.896 -5.729 1.00 0.00 N ATOM 119 CA GLY A 8 48.761 35.177 -5.710 1.00 0.00 C ATOM 120 C GLY A 8 48.133 35.534 -4.354 1.00 0.00 C ATOM 121 O GLY A 8 46.914 35.391 -4.209 1.00 0.00 O ATOM 0 H GLY A 8 50.512 34.011 -5.610 1.00 0.00 H new ATOM 0 HA2 GLY A 8 49.437 35.979 -6.004 1.00 0.00 H new ATOM 0 HA3 GLY A 8 47.972 35.134 -6.461 1.00 0.00 H new ATOM 125 N SER A 9 48.974 35.989 -3.404 1.00 0.00 N ATOM 126 CA SER A 9 48.530 36.400 -2.042 1.00 0.00 C ATOM 127 C SER A 9 47.917 37.826 -1.931 1.00 0.00 C ATOM 128 O SER A 9 46.935 37.945 -1.191 1.00 0.00 O ATOM 129 CB SER A 9 49.690 36.207 -1.056 1.00 0.00 C ATOM 130 OG SER A 9 50.756 37.091 -1.377 1.00 0.00 O ATOM 0 H SER A 9 49.979 36.085 -3.551 1.00 0.00 H new ATOM 0 HA SER A 9 47.694 35.748 -1.789 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.347 36.393 -0.038 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.040 35.175 -1.091 1.00 0.00 H new ATOM 0 HG SER A 9 51.491 36.962 -0.742 1.00 0.00 H new ATOM 136 N HIS A 10 48.436 38.883 -2.627 1.00 0.00 N ATOM 137 CA HIS A 10 47.883 40.281 -2.582 1.00 0.00 C ATOM 138 C HIS A 10 46.353 40.382 -2.934 1.00 0.00 C ATOM 139 O HIS A 10 45.607 40.972 -2.137 1.00 0.00 O ATOM 140 CB HIS A 10 48.810 41.214 -3.412 1.00 0.00 C ATOM 141 CG HIS A 10 48.622 42.700 -3.150 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.254 43.402 -2.140 1.00 0.00 N ATOM 143 CD2 HIS A 10 47.780 43.547 -3.887 1.00 0.00 C ATOM 144 CE1 HIS A 10 48.726 44.648 -2.357 1.00 0.00 C ATOM 145 NE2 HIS A 10 47.835 44.834 -3.381 1.00 0.00 N ATOM 0 H HIS A 10 49.249 38.793 -3.236 1.00 0.00 H new ATOM 0 HA HIS A 10 47.895 40.629 -1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.847 40.951 -3.203 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.640 41.022 -4.471 1.00 0.00 H new ATOM 0 HD2 HIS A 10 47.176 43.239 -4.728 1.00 0.00 H new ATOM 0 HE1 HIS A 10 49.010 45.477 -1.726 1.00 0.00 H new ATOM 0 HE2 HIS A 10 47.351 45.679 -3.684 1.00 0.00 H new ATOM 154 N LEU A 11 45.887 39.748 -4.053 1.00 0.00 N ATOM 155 CA LEU A 11 44.454 39.706 -4.470 1.00 0.00 C ATOM 156 C LEU A 11 43.600 39.062 -3.322 1.00 0.00 C ATOM 157 O LEU A 11 43.019 39.851 -2.581 1.00 0.00 O ATOM 158 CB LEU A 11 44.381 39.075 -5.919 1.00 0.00 C ATOM 159 CG LEU A 11 43.003 38.701 -6.577 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.124 39.921 -6.966 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.189 37.787 -7.816 1.00 0.00 C ATOM 0 H LEU A 11 46.503 39.248 -4.694 1.00 0.00 H new ATOM 0 HA LEU A 11 43.991 40.685 -4.589 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.877 39.772 -6.595 1.00 0.00 H new ATOM 0 HB3 LEU A 11 44.982 38.166 -5.901 1.00 0.00 H new ATOM 0 HG LEU A 11 42.469 38.162 -5.794 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.193 39.571 -7.413 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.901 40.508 -6.075 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.660 40.542 -7.684 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.214 37.550 -8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.796 38.302 -8.560 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.687 36.865 -7.517 1.00 0.00 H new ATOM 173 N VAL A 12 43.692 37.734 -3.058 1.00 0.00 N ATOM 174 CA VAL A 12 42.957 36.981 -1.967 1.00 0.00 C ATOM 175 C VAL A 12 43.050 37.650 -0.542 1.00 0.00 C ATOM 176 O VAL A 12 42.155 37.369 0.258 1.00 0.00 O ATOM 177 CB VAL A 12 43.326 35.428 -1.952 1.00 0.00 C ATOM 178 CG1 VAL A 12 42.335 34.541 -1.134 1.00 0.00 C ATOM 179 CG2 VAL A 12 43.547 34.706 -3.327 1.00 0.00 C ATOM 0 H VAL A 12 44.296 37.122 -3.607 1.00 0.00 H new ATOM 0 HA VAL A 12 41.902 37.052 -2.230 1.00 0.00 H new ATOM 0 HB VAL A 12 44.299 35.502 -1.466 1.00 0.00 H new ATOM 0 HG11 VAL A 12 42.658 33.501 -1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 12 42.319 34.875 -0.097 1.00 0.00 H new ATOM 0 HG13 VAL A 12 41.335 34.627 -1.558 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.790 33.658 -3.153 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.637 34.773 -3.924 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.367 35.185 -3.862 1.00 0.00 H new ATOM 189 N GLU A 13 44.116 38.405 -0.185 1.00 0.00 N ATOM 190 CA GLU A 13 44.192 39.131 1.123 1.00 0.00 C ATOM 191 C GLU A 13 43.371 40.463 1.125 1.00 0.00 C ATOM 192 O GLU A 13 43.078 40.873 2.236 1.00 0.00 O ATOM 193 CB GLU A 13 45.606 39.390 1.705 1.00 0.00 C ATOM 194 CG GLU A 13 46.470 38.165 2.063 1.00 0.00 C ATOM 195 CD GLU A 13 47.840 38.579 2.580 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.768 38.916 1.847 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.907 38.530 3.948 1.00 0.00 O ATOM 0 H GLU A 13 44.937 38.532 -0.777 1.00 0.00 H new ATOM 0 HA GLU A 13 43.735 38.407 1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.160 39.992 0.984 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.492 39.995 2.605 1.00 0.00 H new ATOM 0 HG2 GLU A 13 45.960 37.568 2.819 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.588 37.532 1.183 1.00 0.00 H new ATOM 205 N ALA A 14 43.128 41.179 0.005 1.00 0.00 N ATOM 206 CA ALA A 14 42.307 42.436 -0.049 1.00 0.00 C ATOM 207 C ALA A 14 40.755 42.369 0.125 1.00 0.00 C ATOM 208 O ALA A 14 40.198 43.312 0.697 1.00 0.00 O ATOM 209 CB ALA A 14 42.592 42.980 -1.470 1.00 0.00 C ATOM 0 H ALA A 14 43.496 40.907 -0.906 1.00 0.00 H new ATOM 0 HA ALA A 14 42.602 43.029 0.817 1.00 0.00 H new ATOM 0 HB1 ALA A 14 42.039 43.907 -1.623 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.659 43.173 -1.578 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.279 42.244 -2.211 1.00 0.00 H new ATOM 215 N LEU A 15 40.076 41.328 -0.394 1.00 0.00 N ATOM 216 CA LEU A 15 38.590 41.129 -0.353 1.00 0.00 C ATOM 217 C LEU A 15 37.912 40.762 0.974 1.00 0.00 C ATOM 218 O LEU A 15 36.757 41.129 1.219 1.00 0.00 O ATOM 219 CB LEU A 15 38.149 40.116 -1.503 1.00 0.00 C ATOM 220 CG LEU A 15 38.912 38.794 -1.920 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.088 39.130 -2.867 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.386 37.926 -0.722 1.00 0.00 C ATOM 0 H LEU A 15 40.554 40.566 -0.875 1.00 0.00 H new ATOM 0 HA LEU A 15 38.218 42.141 -0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.136 39.804 -1.248 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.079 40.714 -2.411 1.00 0.00 H new ATOM 0 HG LEU A 15 38.184 38.177 -2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.604 38.211 -3.146 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.705 39.618 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.784 39.798 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 15 39.899 37.040 -1.095 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.068 38.506 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.523 37.623 -0.129 1.00 0.00 H new ATOM 234 N TYR A 16 38.668 40.056 1.795 1.00 0.00 N ATOM 235 CA TYR A 16 38.355 39.608 3.167 1.00 0.00 C ATOM 236 C TYR A 16 37.574 40.568 4.165 1.00 0.00 C ATOM 237 O TYR A 16 36.854 40.097 5.049 1.00 0.00 O ATOM 238 CB TYR A 16 39.850 39.316 3.569 1.00 0.00 C ATOM 239 CG TYR A 16 40.848 40.466 4.018 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.834 41.783 3.536 1.00 0.00 C ATOM 241 CD2 TYR A 16 41.903 40.105 4.840 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.741 42.721 3.994 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.824 41.036 5.282 1.00 0.00 C ATOM 244 CZ TYR A 16 42.731 42.348 4.875 1.00 0.00 C ATOM 245 OH TYR A 16 43.650 43.269 5.306 1.00 0.00 O ATOM 0 H TYR A 16 39.597 39.748 1.508 1.00 0.00 H new ATOM 0 HA TYR A 16 37.614 38.810 3.218 1.00 0.00 H new ATOM 0 HB2 TYR A 16 39.819 38.593 4.384 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.311 38.817 2.717 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.103 42.069 2.795 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.008 39.073 5.142 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.673 43.746 3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.618 40.734 5.948 1.00 0.00 H new ATOM 0 HH TYR A 16 44.278 42.840 5.925 1.00 0.00 H new ATOM 255 N LEU A 17 37.769 41.886 3.977 1.00 0.00 N ATOM 256 CA LEU A 17 37.225 43.024 4.740 1.00 0.00 C ATOM 257 C LEU A 17 35.771 43.428 4.346 1.00 0.00 C ATOM 258 O LEU A 17 34.929 43.505 5.246 1.00 0.00 O ATOM 259 CB LEU A 17 38.355 44.144 4.629 1.00 0.00 C ATOM 260 CG LEU A 17 38.904 44.813 5.942 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.746 43.860 6.846 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.747 46.074 5.620 1.00 0.00 C ATOM 0 H LEU A 17 38.367 42.211 3.217 1.00 0.00 H new ATOM 0 HA LEU A 17 37.044 42.788 5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.204 43.703 4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.967 44.940 3.993 1.00 0.00 H new ATOM 0 HG LEU A 17 38.011 45.084 6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.085 44.402 7.729 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.132 43.013 7.153 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.610 43.498 6.288 1.00 0.00 H new ATOM 0 HD21 LEU A 17 40.112 46.514 6.548 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.594 45.795 4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.128 46.800 5.093 1.00 0.00 H new ATOM 274 N VAL A 18 35.488 43.681 3.039 1.00 0.00 N ATOM 275 CA VAL A 18 34.136 44.078 2.510 1.00 0.00 C ATOM 276 C VAL A 18 33.231 42.790 2.358 1.00 0.00 C ATOM 277 O VAL A 18 32.129 42.818 2.917 1.00 0.00 O ATOM 278 CB VAL A 18 34.233 45.029 1.234 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.869 45.440 0.592 1.00 0.00 C ATOM 280 CG2 VAL A 18 35.045 46.349 1.449 1.00 0.00 C ATOM 0 H VAL A 18 36.196 43.616 2.307 1.00 0.00 H new ATOM 0 HA VAL A 18 33.624 44.715 3.231 1.00 0.00 H new ATOM 0 HB VAL A 18 34.770 44.369 0.552 1.00 0.00 H new ATOM 0 HG11 VAL A 18 33.051 46.086 -0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.336 44.546 0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 18 32.267 45.975 1.327 1.00 0.00 H new ATOM 0 HG21 VAL A 18 35.053 46.926 0.524 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.580 46.937 2.240 1.00 0.00 H new ATOM 0 HG23 VAL A 18 36.069 46.104 1.732 1.00 0.00 H new ATOM 290 N SER A 19 33.664 41.725 1.629 1.00 0.00 N ATOM 291 CA SER A 19 32.862 40.484 1.415 1.00 0.00 C ATOM 292 C SER A 19 32.434 39.656 2.672 1.00 0.00 C ATOM 293 O SER A 19 31.259 39.271 2.704 1.00 0.00 O ATOM 294 CB SER A 19 33.565 39.613 0.355 1.00 0.00 C ATOM 295 OG SER A 19 33.671 40.309 -0.880 1.00 0.00 O ATOM 0 H SER A 19 34.576 41.701 1.174 1.00 0.00 H new ATOM 0 HA SER A 19 31.892 40.838 1.066 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.558 39.334 0.707 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.007 38.688 0.210 1.00 0.00 H new ATOM 0 HG SER A 19 34.121 39.740 -1.539 1.00 0.00 H new ATOM 301 N GLY A 20 33.328 39.389 3.660 1.00 0.00 N ATOM 302 CA GLY A 20 32.989 38.619 4.879 1.00 0.00 C ATOM 303 C GLY A 20 34.072 37.581 5.178 1.00 0.00 C ATOM 304 O GLY A 20 33.960 36.444 4.706 1.00 0.00 O ATOM 0 H GLY A 20 34.299 39.701 3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 20 32.883 39.297 5.726 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.028 38.122 4.746 1.00 0.00 H new ATOM 308 N GLU A 21 35.075 37.978 5.994 1.00 0.00 N ATOM 309 CA GLU A 21 36.244 37.128 6.420 1.00 0.00 C ATOM 310 C GLU A 21 35.993 35.592 6.666 1.00 0.00 C ATOM 311 O GLU A 21 36.835 34.796 6.237 1.00 0.00 O ATOM 312 CB GLU A 21 36.940 37.846 7.628 1.00 0.00 C ATOM 313 CG GLU A 21 38.405 37.482 7.979 1.00 0.00 C ATOM 314 CD GLU A 21 39.454 38.080 7.041 1.00 0.00 C ATOM 315 OE1 GLU A 21 39.682 39.286 6.962 1.00 0.00 O ATOM 316 OE2 GLU A 21 40.100 37.116 6.311 1.00 0.00 O ATOM 0 H GLU A 21 35.108 38.917 6.391 1.00 0.00 H new ATOM 0 HA GLU A 21 36.904 37.065 5.555 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.905 38.919 7.437 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.334 37.660 8.514 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.614 37.815 8.996 1.00 0.00 H new ATOM 0 HG3 GLU A 21 38.507 36.397 7.972 1.00 0.00 H new ATOM 324 N ARG A 22 34.872 35.219 7.327 1.00 0.00 N ATOM 325 CA ARG A 22 34.493 33.798 7.599 1.00 0.00 C ATOM 326 C ARG A 22 34.034 32.958 6.360 1.00 0.00 C ATOM 327 O ARG A 22 34.439 31.792 6.288 1.00 0.00 O ATOM 328 CB ARG A 22 33.543 33.686 8.821 1.00 0.00 C ATOM 329 CG ARG A 22 32.082 34.224 8.758 1.00 0.00 C ATOM 330 CD ARG A 22 31.240 34.004 10.028 1.00 0.00 C ATOM 331 NE ARG A 22 31.493 35.014 11.095 1.00 0.00 N ATOM 332 CZ ARG A 22 30.801 35.150 12.255 1.00 0.00 C ATOM 333 NH1 ARG A 22 29.762 34.399 12.649 1.00 0.00 N ATOM 334 NH2 ARG A 22 31.187 36.113 13.072 1.00 0.00 N ATOM 0 H ARG A 22 34.198 35.892 7.691 1.00 0.00 H new ATOM 0 HA ARG A 22 35.429 33.308 7.866 1.00 0.00 H new ATOM 0 HB2 ARG A 22 33.482 32.629 9.082 1.00 0.00 H new ATOM 0 HB3 ARG A 22 34.033 34.192 9.653 1.00 0.00 H new ATOM 0 HG2 ARG A 22 32.116 35.293 8.546 1.00 0.00 H new ATOM 0 HG3 ARG A 22 31.574 33.748 7.919 1.00 0.00 H new ATOM 0 HD2 ARG A 22 30.183 34.026 9.761 1.00 0.00 H new ATOM 0 HD3 ARG A 22 31.448 33.010 10.424 1.00 0.00 H new ATOM 0 HE ARG A 22 32.261 35.667 10.938 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.425 33.643 12.054 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.309 34.584 13.544 1.00 0.00 H new ATOM 0 HH21 ARG A 22 31.972 36.713 12.818 1.00 0.00 H new ATOM 0 HH22 ARG A 22 30.700 36.257 13.957 1.00 0.00 H new ATOM 348 N GLY A 23 33.204 33.524 5.447 1.00 0.00 N ATOM 349 CA GLY A 23 32.706 32.815 4.247 1.00 0.00 C ATOM 350 C GLY A 23 33.643 33.031 3.049 1.00 0.00 C ATOM 351 O GLY A 23 34.851 32.803 3.167 1.00 0.00 O ATOM 0 H GLY A 23 32.864 34.482 5.524 1.00 0.00 H new ATOM 0 HA2 GLY A 23 32.622 31.749 4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.706 33.171 3.999 1.00 0.00 H new ATOM 355 N PHE A 24 33.071 33.458 1.890 1.00 0.00 N ATOM 356 CA PHE A 24 33.773 33.735 0.590 1.00 0.00 C ATOM 357 C PHE A 24 34.578 32.495 0.068 1.00 0.00 C ATOM 358 O PHE A 24 35.736 32.298 0.460 1.00 0.00 O ATOM 359 CB PHE A 24 34.592 35.067 0.607 1.00 0.00 C ATOM 360 CG PHE A 24 34.990 35.619 -0.780 1.00 0.00 C ATOM 361 CD1 PHE A 24 34.148 36.484 -1.469 1.00 0.00 C ATOM 362 CD2 PHE A 24 36.198 35.249 -1.361 1.00 0.00 C ATOM 363 CE1 PHE A 24 34.511 36.971 -2.709 1.00 0.00 C ATOM 364 CE2 PHE A 24 36.555 35.740 -2.601 1.00 0.00 C ATOM 365 CZ PHE A 24 35.713 36.600 -3.275 1.00 0.00 C ATOM 0 H PHE A 24 32.067 33.628 1.825 1.00 0.00 H new ATOM 0 HA PHE A 24 32.993 33.904 -0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 24 34.008 35.826 1.127 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.499 34.908 1.190 1.00 0.00 H new ATOM 0 HD1 PHE A 24 33.205 36.777 -1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.860 34.574 -0.839 1.00 0.00 H new ATOM 0 HE1 PHE A 24 33.852 37.644 -3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 24 37.496 35.450 -3.045 1.00 0.00 H new ATOM 0 HZ PHE A 24 35.995 36.982 -4.245 1.00 0.00 H new ATOM 375 N PHE A 25 33.918 31.671 -0.773 1.00 0.00 N ATOM 376 CA PHE A 25 34.516 30.446 -1.371 1.00 0.00 C ATOM 377 C PHE A 25 34.956 30.832 -2.805 1.00 0.00 C ATOM 378 O PHE A 25 34.112 31.215 -3.626 1.00 0.00 O ATOM 379 CB PHE A 25 33.501 29.273 -1.392 1.00 0.00 C ATOM 380 CG PHE A 25 33.178 28.652 -0.013 1.00 0.00 C ATOM 381 CD1 PHE A 25 33.938 27.602 0.492 1.00 0.00 C ATOM 382 CD2 PHE A 25 32.118 29.141 0.745 1.00 0.00 C ATOM 383 CE1 PHE A 25 33.641 27.055 1.725 1.00 0.00 C ATOM 384 CE2 PHE A 25 31.829 28.589 1.977 1.00 0.00 C ATOM 385 CZ PHE A 25 32.588 27.547 2.467 1.00 0.00 C ATOM 0 H PHE A 25 32.953 31.832 -1.061 1.00 0.00 H new ATOM 0 HA PHE A 25 35.364 30.099 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 25 32.572 29.626 -1.839 1.00 0.00 H new ATOM 0 HB3 PHE A 25 33.890 28.490 -2.042 1.00 0.00 H new ATOM 0 HD1 PHE A 25 34.765 27.212 -0.083 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.519 29.956 0.368 1.00 0.00 H new ATOM 0 HE1 PHE A 25 34.235 26.239 2.109 1.00 0.00 H new ATOM 0 HE2 PHE A 25 31.005 28.975 2.559 1.00 0.00 H new ATOM 0 HZ PHE A 25 32.358 27.117 3.431 1.00 0.00 H new ATOM 395 N TYR A 26 36.276 30.739 -3.072 1.00 0.00 N ATOM 396 CA TYR A 26 36.878 31.067 -4.389 1.00 0.00 C ATOM 397 C TYR A 26 37.079 29.720 -5.132 1.00 0.00 C ATOM 398 O TYR A 26 37.822 28.858 -4.646 1.00 0.00 O ATOM 399 CB TYR A 26 38.204 31.840 -4.167 1.00 0.00 C ATOM 400 CG TYR A 26 38.806 32.478 -5.441 1.00 0.00 C ATOM 401 CD1 TYR A 26 38.454 33.769 -5.827 1.00 0.00 C ATOM 402 CD2 TYR A 26 39.712 31.768 -6.221 1.00 0.00 C ATOM 403 CE1 TYR A 26 38.995 34.329 -6.967 1.00 0.00 C ATOM 404 CE2 TYR A 26 40.248 32.335 -7.361 1.00 0.00 C ATOM 405 CZ TYR A 26 39.890 33.614 -7.734 1.00 0.00 C ATOM 406 OH TYR A 26 40.424 34.173 -8.865 1.00 0.00 O ATOM 0 H TYR A 26 36.960 30.433 -2.380 1.00 0.00 H new ATOM 0 HA TYR A 26 36.243 31.715 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 26 38.031 32.626 -3.432 1.00 0.00 H new ATOM 0 HB3 TYR A 26 38.938 31.158 -3.738 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.754 34.335 -5.231 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.998 30.767 -5.934 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.716 35.331 -7.259 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.949 31.775 -7.962 1.00 0.00 H new ATOM 0 HH TYR A 26 41.037 33.535 -9.287 1.00 0.00 H new ATOM 416 N THR A 27 36.404 29.571 -6.291 1.00 0.00 N ATOM 417 CA THR A 27 36.472 28.352 -7.141 1.00 0.00 C ATOM 418 C THR A 27 37.549 28.679 -8.260 1.00 0.00 C ATOM 419 O THR A 27 37.181 29.533 -9.079 1.00 0.00 O ATOM 420 CB THR A 27 35.037 27.990 -7.641 1.00 0.00 C ATOM 421 OG1 THR A 27 34.141 27.907 -6.537 1.00 0.00 O ATOM 422 CG2 THR A 27 34.899 26.656 -8.397 1.00 0.00 C ATOM 0 H THR A 27 35.792 30.294 -6.670 1.00 0.00 H new ATOM 0 HA THR A 27 36.797 27.449 -6.625 1.00 0.00 H new ATOM 0 HB THR A 27 34.805 28.793 -8.341 1.00 0.00 H new ATOM 0 HG1 THR A 27 33.244 27.681 -6.860 1.00 0.00 H new ATOM 0 HG21 THR A 27 33.860 26.512 -8.694 1.00 0.00 H new ATOM 0 HG22 THR A 27 35.532 26.674 -9.285 1.00 0.00 H new ATOM 0 HG23 THR A 27 35.207 25.836 -7.748 1.00 0.00 H new ATOM 430 N PRO A 28 38.809 28.098 -8.399 1.00 0.00 N ATOM 431 CA PRO A 28 39.767 28.506 -9.466 1.00 0.00 C ATOM 432 C PRO A 28 39.394 27.931 -10.865 1.00 0.00 C ATOM 433 O PRO A 28 39.037 26.751 -10.956 1.00 0.00 O ATOM 434 CB PRO A 28 41.126 28.006 -8.946 1.00 0.00 C ATOM 435 CG PRO A 28 40.828 26.829 -8.018 1.00 0.00 C ATOM 436 CD PRO A 28 39.474 27.188 -7.421 1.00 0.00 C ATOM 0 HA PRO A 28 39.766 29.582 -9.639 1.00 0.00 H new ATOM 0 HB2 PRO A 28 41.767 27.697 -9.771 1.00 0.00 H new ATOM 0 HB3 PRO A 28 41.652 28.797 -8.412 1.00 0.00 H new ATOM 0 HG2 PRO A 28 40.790 25.886 -8.564 1.00 0.00 H new ATOM 0 HG3 PRO A 28 41.591 26.721 -7.248 1.00 0.00 H new ATOM 0 HD2 PRO A 28 38.874 26.293 -7.253 1.00 0.00 H new ATOM 0 HD3 PRO A 28 39.593 27.678 -6.454 1.00 0.00 H new ATOM 444 N LYS A 29 39.501 28.777 -11.911 1.00 0.00 N ATOM 445 CA LYS A 29 39.190 28.403 -13.323 1.00 0.00 C ATOM 446 C LYS A 29 40.442 27.748 -14.011 1.00 0.00 C ATOM 447 O LYS A 29 40.330 26.567 -14.360 1.00 0.00 O ATOM 448 CB LYS A 29 38.523 29.637 -14.015 1.00 0.00 C ATOM 449 CG LYS A 29 37.865 29.389 -15.399 1.00 0.00 C ATOM 450 CD LYS A 29 37.248 30.626 -16.103 1.00 0.00 C ATOM 451 CE LYS A 29 35.816 31.063 -15.711 1.00 0.00 C ATOM 452 NZ LYS A 29 35.777 31.820 -14.445 1.00 0.00 N ATOM 0 H LYS A 29 39.806 29.745 -11.808 1.00 0.00 H new ATOM 0 HA LYS A 29 38.450 27.607 -13.406 1.00 0.00 H new ATOM 0 HB2 LYS A 29 37.762 30.034 -13.343 1.00 0.00 H new ATOM 0 HB3 LYS A 29 39.281 30.412 -14.132 1.00 0.00 H new ATOM 0 HG2 LYS A 29 38.616 28.958 -16.062 1.00 0.00 H new ATOM 0 HG3 LYS A 29 37.082 28.641 -15.276 1.00 0.00 H new ATOM 0 HD2 LYS A 29 37.912 31.472 -15.928 1.00 0.00 H new ATOM 0 HD3 LYS A 29 37.253 30.433 -17.176 1.00 0.00 H new ATOM 0 HE2 LYS A 29 35.397 31.676 -16.509 1.00 0.00 H new ATOM 0 HE3 LYS A 29 35.183 30.180 -15.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 34.847 32.273 -14.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 35.938 31.172 -13.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 36.519 32.549 -14.454 1.00 0.00 H new ATOM 466 N ALA A 30 41.580 28.471 -14.200 1.00 0.00 N ATOM 467 CA ALA A 30 42.802 27.931 -14.839 1.00 0.00 C ATOM 468 C ALA A 30 43.740 27.327 -13.792 1.00 0.00 C ATOM 469 O ALA A 30 44.162 26.166 -13.981 1.00 0.00 O ATOM 470 CB ALA A 30 43.499 29.065 -15.590 1.00 0.00 C ATOM 471 OXT ALA A 30 44.061 27.996 -12.784 1.00 0.00 O ATOM 0 H ALA A 30 41.671 29.445 -13.911 1.00 0.00 H new ATOM 0 HA ALA A 30 42.530 27.137 -15.535 1.00 0.00 H new ATOM 0 HB1 ALA A 30 44.402 28.684 -16.067 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.828 29.464 -16.350 1.00 0.00 H new ATOM 0 HB3 ALA A 30 43.765 29.856 -14.889 1.00 0.00 H new TER 477 ALA A 30