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+ -133:sc= 0.0917 (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 -66:sc= 1.23 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 60.733 34.539 -17.622 1.00 0.00 N ATOM 2 CA PHE A 1 61.434 35.847 -17.566 1.00 0.00 C ATOM 3 C PHE A 1 60.488 37.067 -17.801 1.00 0.00 C ATOM 4 O PHE A 1 60.421 37.910 -16.899 1.00 0.00 O ATOM 5 CB PHE A 1 62.746 35.819 -18.400 1.00 0.00 C ATOM 6 CG PHE A 1 62.609 35.739 -19.939 1.00 0.00 C ATOM 7 CD1 PHE A 1 62.473 34.508 -20.571 1.00 0.00 C ATOM 8 CD2 PHE A 1 62.617 36.896 -20.709 1.00 0.00 C ATOM 9 CE1 PHE A 1 62.346 34.441 -21.945 1.00 0.00 C ATOM 10 CE2 PHE A 1 62.489 36.821 -22.082 1.00 0.00 C ATOM 11 CZ PHE A 1 62.353 35.595 -22.700 1.00 0.00 C ATOM 0 H1 PHE A 1 61.020 33.956 -16.810 1.00 0.00 H new ATOM 0 H2 PHE A 1 59.705 34.694 -17.591 1.00 0.00 H new ATOM 0 H3 PHE A 1 60.982 34.049 -18.505 1.00 0.00 H new ATOM 0 HA PHE A 1 61.765 36.013 -16.541 1.00 0.00 H new ATOM 0 HB2 PHE A 1 63.318 36.715 -18.159 1.00 0.00 H new ATOM 0 HB3 PHE A 1 63.337 34.965 -18.069 1.00 0.00 H new ATOM 0 HD1 PHE A 1 62.467 33.601 -19.985 1.00 0.00 H new ATOM 0 HD2 PHE A 1 62.724 37.859 -20.231 1.00 0.00 H new ATOM 0 HE1 PHE A 1 62.241 33.482 -22.430 1.00 0.00 H new ATOM 0 HE2 PHE A 1 62.495 37.725 -22.674 1.00 0.00 H new ATOM 0 HZ PHE A 1 62.252 35.539 -23.774 1.00 0.00 H new ATOM 23 N VAL A 2 59.777 37.172 -18.959 1.00 0.00 N ATOM 24 CA VAL A 2 58.836 38.298 -19.272 1.00 0.00 C ATOM 25 C VAL A 2 57.424 37.797 -18.843 1.00 0.00 C ATOM 26 O VAL A 2 56.892 36.894 -19.498 1.00 0.00 O ATOM 27 CB VAL A 2 58.878 38.854 -20.761 1.00 0.00 C ATOM 28 CG1 VAL A 2 60.127 39.725 -21.072 1.00 0.00 C ATOM 29 CG2 VAL A 2 58.643 37.857 -21.940 1.00 0.00 C ATOM 0 H VAL A 2 59.837 36.480 -19.706 1.00 0.00 H new ATOM 0 HA VAL A 2 59.146 39.184 -18.717 1.00 0.00 H new ATOM 0 HB VAL A 2 57.978 39.468 -20.734 1.00 0.00 H new ATOM 0 HG11 VAL A 2 60.084 40.067 -22.106 1.00 0.00 H new ATOM 0 HG12 VAL A 2 60.145 40.587 -20.405 1.00 0.00 H new ATOM 0 HG13 VAL A 2 61.030 39.133 -20.923 1.00 0.00 H new ATOM 0 HG21 VAL A 2 58.704 38.393 -22.887 1.00 0.00 H new ATOM 0 HG22 VAL A 2 59.404 37.078 -21.915 1.00 0.00 H new ATOM 0 HG23 VAL A 2 57.657 37.404 -21.842 1.00 0.00 H new ATOM 39 N ASN A 3 56.859 38.372 -17.758 1.00 0.00 N ATOM 40 CA ASN A 3 55.510 38.009 -17.210 1.00 0.00 C ATOM 41 C ASN A 3 54.548 39.206 -16.947 1.00 0.00 C ATOM 42 O ASN A 3 53.386 39.143 -17.360 1.00 0.00 O ATOM 43 CB ASN A 3 55.634 37.016 -16.016 1.00 0.00 C ATOM 44 CG ASN A 3 56.266 37.537 -14.708 1.00 0.00 C ATOM 45 OD1 ASN A 3 55.566 37.994 -13.806 1.00 0.00 O ATOM 46 ND2 ASN A 3 57.583 37.477 -14.583 1.00 0.00 N ATOM 0 H ASN A 3 57.321 39.109 -17.225 1.00 0.00 H new ATOM 0 HA ASN A 3 54.999 37.482 -18.016 1.00 0.00 H new ATOM 0 HB2 ASN A 3 54.635 36.648 -15.782 1.00 0.00 H new ATOM 0 HB3 ASN A 3 56.219 36.160 -16.352 1.00 0.00 H new ATOM 0 HD21 ASN A 3 58.030 37.812 -13.730 1.00 0.00 H new ATOM 0 HD22 ASN A 3 58.150 37.095 -15.340 1.00 0.00 H new ATOM 53 N GLN A 4 55.024 40.277 -16.258 1.00 0.00 N ATOM 54 CA GLN A 4 54.274 41.533 -15.890 1.00 0.00 C ATOM 55 C GLN A 4 53.193 41.213 -14.822 1.00 0.00 C ATOM 56 O GLN A 4 52.374 40.317 -15.044 1.00 0.00 O ATOM 57 CB GLN A 4 53.619 42.377 -17.035 1.00 0.00 C ATOM 58 CG GLN A 4 54.581 43.007 -18.065 1.00 0.00 C ATOM 59 CD GLN A 4 53.826 43.766 -19.162 1.00 0.00 C ATOM 60 OE1 GLN A 4 53.314 43.165 -20.105 1.00 0.00 O ATOM 61 NE2 GLN A 4 53.736 45.086 -19.072 1.00 0.00 N ATOM 0 H GLN A 4 55.987 40.301 -15.922 1.00 0.00 H new ATOM 0 HA GLN A 4 55.071 42.178 -15.519 1.00 0.00 H new ATOM 0 HB2 GLN A 4 52.917 41.738 -17.571 1.00 0.00 H new ATOM 0 HB3 GLN A 4 53.037 43.177 -16.578 1.00 0.00 H new ATOM 0 HG2 GLN A 4 55.263 43.688 -17.556 1.00 0.00 H new ATOM 0 HG3 GLN A 4 55.191 42.225 -18.518 1.00 0.00 H new ATOM 0 HE21 GLN A 4 54.165 45.574 -18.285 1.00 0.00 H new ATOM 0 HE22 GLN A 4 53.238 45.613 -19.789 1.00 0.00 H new ATOM 70 N HIS A 5 53.196 41.955 -13.680 1.00 0.00 N ATOM 71 CA HIS A 5 52.248 41.819 -12.517 1.00 0.00 C ATOM 72 C HIS A 5 52.344 40.417 -11.854 1.00 0.00 C ATOM 73 O HIS A 5 52.160 39.421 -12.563 1.00 0.00 O ATOM 74 CB HIS A 5 50.749 42.153 -12.787 1.00 0.00 C ATOM 75 CG HIS A 5 50.481 43.592 -13.195 1.00 0.00 C ATOM 76 ND1 HIS A 5 50.241 44.625 -12.306 1.00 0.00 N ATOM 77 CD2 HIS A 5 50.449 44.062 -14.516 1.00 0.00 C ATOM 78 CE1 HIS A 5 50.080 45.660 -13.190 1.00 0.00 C ATOM 79 NE2 HIS A 5 50.187 45.421 -14.535 1.00 0.00 N ATOM 0 H HIS A 5 53.882 42.695 -13.530 1.00 0.00 H new ATOM 0 HA HIS A 5 52.600 42.598 -11.841 1.00 0.00 H new ATOM 0 HB2 HIS A 5 50.380 41.493 -13.572 1.00 0.00 H new ATOM 0 HB3 HIS A 5 50.174 41.932 -11.888 1.00 0.00 H new ATOM 0 HD2 HIS A 5 50.606 43.451 -15.393 1.00 0.00 H new ATOM 0 HE1 HIS A 5 49.870 46.656 -12.829 1.00 0.00 H new ATOM 0 HE2 HIS A 5 50.099 46.061 -15.324 1.00 0.00 H new ATOM 88 N LEU A 6 52.624 40.371 -10.535 1.00 0.00 N ATOM 89 CA LEU A 6 52.749 39.105 -9.759 1.00 0.00 C ATOM 90 C LEU A 6 51.393 38.888 -9.043 1.00 0.00 C ATOM 91 O LEU A 6 50.988 39.728 -8.228 1.00 0.00 O ATOM 92 CB LEU A 6 53.924 39.152 -8.727 1.00 0.00 C ATOM 93 CG LEU A 6 55.415 39.139 -9.240 1.00 0.00 C ATOM 94 CD1 LEU A 6 56.395 39.657 -8.158 1.00 0.00 C ATOM 95 CD2 LEU A 6 55.913 37.763 -9.768 1.00 0.00 C ATOM 0 H LEU A 6 52.771 41.208 -9.971 1.00 0.00 H new ATOM 0 HA LEU A 6 52.982 38.279 -10.431 1.00 0.00 H new ATOM 0 HB2 LEU A 6 53.794 40.052 -8.126 1.00 0.00 H new ATOM 0 HB3 LEU A 6 53.803 38.301 -8.057 1.00 0.00 H new ATOM 0 HG LEU A 6 55.406 39.816 -10.095 1.00 0.00 H new ATOM 0 HD11 LEU A 6 57.413 39.633 -8.548 1.00 0.00 H new ATOM 0 HD12 LEU A 6 56.133 40.680 -7.890 1.00 0.00 H new ATOM 0 HD13 LEU A 6 56.330 39.022 -7.274 1.00 0.00 H new ATOM 0 HD21 LEU A 6 56.948 37.853 -10.098 1.00 0.00 H new ATOM 0 HD22 LEU A 6 55.850 37.023 -8.970 1.00 0.00 H new ATOM 0 HD23 LEU A 6 55.291 37.448 -10.606 1.00 0.00 H new ATOM 107 N SER A 7 50.716 37.770 -9.373 1.00 0.00 N ATOM 108 CA SER A 7 49.404 37.393 -8.789 1.00 0.00 C ATOM 109 C SER A 7 49.609 36.191 -7.838 1.00 0.00 C ATOM 110 O SER A 7 50.194 35.178 -8.247 1.00 0.00 O ATOM 111 CB SER A 7 48.442 37.013 -9.922 1.00 0.00 C ATOM 112 OG SER A 7 48.200 38.133 -10.764 1.00 0.00 O ATOM 0 H SER A 7 51.062 37.096 -10.056 1.00 0.00 H new ATOM 0 HA SER A 7 48.983 38.228 -8.229 1.00 0.00 H new ATOM 0 HB2 SER A 7 48.863 36.195 -10.506 1.00 0.00 H new ATOM 0 HB3 SER A 7 47.501 36.654 -9.504 1.00 0.00 H new ATOM 0 HG SER A 7 47.586 37.875 -11.483 1.00 0.00 H new ATOM 118 N GLY A 8 49.118 36.333 -6.593 1.00 0.00 N ATOM 119 CA GLY A 8 49.229 35.279 -5.569 1.00 0.00 C ATOM 120 C GLY A 8 48.585 35.736 -4.259 1.00 0.00 C ATOM 121 O GLY A 8 47.380 35.527 -4.082 1.00 0.00 O ATOM 0 H GLY A 8 48.638 37.173 -6.271 1.00 0.00 H new ATOM 0 HA2 GLY A 8 48.744 34.369 -5.921 1.00 0.00 H new ATOM 0 HA3 GLY A 8 50.278 35.036 -5.400 1.00 0.00 H new ATOM 125 N SER A 9 49.400 36.346 -3.376 1.00 0.00 N ATOM 126 CA SER A 9 48.945 36.853 -2.050 1.00 0.00 C ATOM 127 C SER A 9 48.191 38.216 -2.075 1.00 0.00 C ATOM 128 O SER A 9 47.127 38.265 -1.448 1.00 0.00 O ATOM 129 CB SER A 9 50.137 36.852 -1.079 1.00 0.00 C ATOM 130 OG SER A 9 51.118 37.784 -1.511 1.00 0.00 O ATOM 0 H SER A 9 50.392 36.505 -3.554 1.00 0.00 H new ATOM 0 HA SER A 9 48.177 36.165 -1.697 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.799 37.107 -0.075 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.571 35.854 -1.025 1.00 0.00 H new ATOM 0 HG SER A 9 51.873 37.778 -0.886 1.00 0.00 H new ATOM 136 N HIS A 10 48.667 39.289 -2.780 1.00 0.00 N ATOM 137 CA HIS A 10 47.985 40.632 -2.857 1.00 0.00 C ATOM 138 C HIS A 10 46.436 40.590 -3.142 1.00 0.00 C ATOM 139 O HIS A 10 45.686 41.260 -2.416 1.00 0.00 O ATOM 140 CB HIS A 10 48.789 41.547 -3.823 1.00 0.00 C ATOM 141 CG HIS A 10 48.502 43.037 -3.692 1.00 0.00 C ATOM 142 ND1 HIS A 10 47.590 43.726 -4.472 1.00 0.00 N ATOM 143 CD2 HIS A 10 49.115 43.903 -2.772 1.00 0.00 C ATOM 144 CE1 HIS A 10 47.733 44.982 -3.943 1.00 0.00 C ATOM 145 NE2 HIS A 10 48.622 45.188 -2.921 1.00 0.00 N ATOM 0 H HIS A 10 49.536 39.252 -3.313 1.00 0.00 H new ATOM 0 HA HIS A 10 48.003 41.069 -1.858 1.00 0.00 H new ATOM 0 HB2 HIS A 10 49.853 41.382 -3.654 1.00 0.00 H new ATOM 0 HB3 HIS A 10 48.578 41.241 -4.848 1.00 0.00 H new ATOM 0 HD2 HIS A 10 49.864 43.609 -2.051 1.00 0.00 H new ATOM 0 HE1 HIS A 10 47.149 45.804 -4.329 1.00 0.00 H new ATOM 0 HE2 HIS A 10 48.854 46.043 -2.415 1.00 0.00 H new ATOM 154 N LEU A 11 45.984 39.755 -4.121 1.00 0.00 N ATOM 155 CA LEU A 11 44.550 39.552 -4.470 1.00 0.00 C ATOM 156 C LEU A 11 43.795 38.918 -3.249 1.00 0.00 C ATOM 157 O LEU A 11 43.134 39.692 -2.559 1.00 0.00 O ATOM 158 CB LEU A 11 44.486 38.810 -5.866 1.00 0.00 C ATOM 159 CG LEU A 11 43.126 38.269 -6.442 1.00 0.00 C ATOM 160 CD1 LEU A 11 42.129 39.377 -6.879 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.352 37.288 -7.620 1.00 0.00 C ATOM 0 H LEU A 11 46.615 39.198 -4.696 1.00 0.00 H new ATOM 0 HA LEU A 11 43.996 40.477 -4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.896 39.494 -6.609 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.166 37.960 -5.806 1.00 0.00 H new ATOM 0 HG LEU A 11 42.669 37.743 -5.604 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.219 38.917 -7.264 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.884 40.005 -6.022 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.583 39.989 -7.658 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.389 36.936 -7.990 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.885 37.799 -8.422 1.00 0.00 H new ATOM 0 HD23 LEU A 11 43.941 36.438 -7.277 1.00 0.00 H new ATOM 173 N VAL A 12 44.024 37.628 -2.890 1.00 0.00 N ATOM 174 CA VAL A 12 43.384 36.882 -1.734 1.00 0.00 C ATOM 175 C VAL A 12 43.384 37.671 -0.378 1.00 0.00 C ATOM 176 O VAL A 12 42.508 37.351 0.431 1.00 0.00 O ATOM 177 CB VAL A 12 43.901 35.377 -1.616 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.024 34.468 -0.698 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.134 34.580 -2.946 1.00 0.00 C ATOM 0 H VAL A 12 44.681 37.042 -3.406 1.00 0.00 H new ATOM 0 HA VAL A 12 42.326 36.809 -1.984 1.00 0.00 H new ATOM 0 HB VAL A 12 44.878 35.572 -1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.445 33.463 -0.673 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.006 34.879 0.311 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.008 34.426 -1.091 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.484 33.575 -2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.198 34.518 -3.502 1.00 0.00 H new ATOM 0 HG23 VAL A 12 44.882 35.092 -3.551 1.00 0.00 H new ATOM 189 N GLU A 13 44.337 38.594 -0.071 1.00 0.00 N ATOM 190 CA GLU A 13 44.244 39.447 1.150 1.00 0.00 C ATOM 191 C GLU A 13 43.152 40.542 0.860 1.00 0.00 C ATOM 192 O GLU A 13 42.095 40.365 1.448 1.00 0.00 O ATOM 193 CB GLU A 13 45.588 40.023 1.680 1.00 0.00 C ATOM 194 CG GLU A 13 46.565 39.071 2.405 1.00 0.00 C ATOM 195 CD GLU A 13 47.392 38.182 1.483 1.00 0.00 C ATOM 196 OE1 GLU A 13 47.203 36.973 1.358 1.00 0.00 O ATOM 197 OE2 GLU A 13 48.359 38.891 0.822 1.00 0.00 O ATOM 0 H GLU A 13 45.165 38.766 -0.641 1.00 0.00 H new ATOM 0 HA GLU A 13 43.949 38.819 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.118 40.460 0.833 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.352 40.839 2.363 1.00 0.00 H new ATOM 0 HG2 GLU A 13 47.243 39.666 3.017 1.00 0.00 H new ATOM 0 HG3 GLU A 13 45.996 38.436 3.084 1.00 0.00 H new ATOM 205 N ALA A 14 43.241 41.447 -0.155 1.00 0.00 N ATOM 206 CA ALA A 14 42.232 42.530 -0.441 1.00 0.00 C ATOM 207 C ALA A 14 40.690 42.342 -0.260 1.00 0.00 C ATOM 208 O ALA A 14 40.039 43.319 0.125 1.00 0.00 O ATOM 209 CB ALA A 14 42.459 42.804 -1.952 1.00 0.00 C ATOM 0 H ALA A 14 44.022 41.452 -0.811 1.00 0.00 H new ATOM 0 HA ALA A 14 42.426 43.285 0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.775 43.584 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.487 43.129 -2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 14 42.274 41.892 -2.519 1.00 0.00 H new ATOM 215 N LEU A 15 40.130 41.149 -0.528 1.00 0.00 N ATOM 216 CA LEU A 15 38.669 40.835 -0.419 1.00 0.00 C ATOM 217 C LEU A 15 38.069 40.612 0.974 1.00 0.00 C ATOM 218 O LEU A 15 36.905 40.948 1.218 1.00 0.00 O ATOM 219 CB LEU A 15 38.281 39.650 -1.407 1.00 0.00 C ATOM 220 CG LEU A 15 39.122 38.341 -1.669 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.270 38.626 -2.664 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.638 37.649 -0.378 1.00 0.00 C ATOM 0 H LEU A 15 40.682 40.348 -0.835 1.00 0.00 H new ATOM 0 HA LEU A 15 38.201 41.774 -0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.299 39.307 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.149 40.114 -2.384 1.00 0.00 H new ATOM 0 HG LEU A 15 38.436 37.622 -2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.840 37.712 -2.833 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.854 38.975 -3.609 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.927 39.392 -2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.206 36.758 -0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.280 38.337 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.791 37.366 0.246 1.00 0.00 H new ATOM 234 N TYR A 16 38.895 40.078 1.856 1.00 0.00 N ATOM 235 CA TYR A 16 38.635 39.825 3.290 1.00 0.00 C ATOM 236 C TYR A 16 37.817 40.871 4.164 1.00 0.00 C ATOM 237 O TYR A 16 37.151 40.486 5.129 1.00 0.00 O ATOM 238 CB TYR A 16 40.147 39.708 3.708 1.00 0.00 C ATOM 239 CG TYR A 16 41.039 40.997 3.990 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.995 42.183 3.237 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.042 40.878 4.934 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.880 43.214 3.484 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.927 41.908 5.182 1.00 0.00 C ATOM 244 CZ TYR A 16 42.843 43.079 4.460 1.00 0.00 C ATOM 245 OH TYR A 16 43.729 44.097 4.697 1.00 0.00 O ATOM 0 H TYR A 16 39.834 39.784 1.586 1.00 0.00 H new ATOM 0 HA TYR A 16 37.950 38.994 3.459 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.179 39.098 4.611 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.649 39.142 2.923 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.259 42.290 2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.135 39.957 5.491 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.817 44.127 2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.686 41.796 5.942 1.00 0.00 H new ATOM 0 HH TYR A 16 44.340 43.838 5.418 1.00 0.00 H new ATOM 255 N LEU A 17 37.920 42.160 3.781 1.00 0.00 N ATOM 256 CA LEU A 17 37.319 43.350 4.411 1.00 0.00 C ATOM 257 C LEU A 17 35.818 43.554 4.040 1.00 0.00 C ATOM 258 O LEU A 17 35.014 43.694 4.967 1.00 0.00 O ATOM 259 CB LEU A 17 38.332 44.532 4.072 1.00 0.00 C ATOM 260 CG LEU A 17 38.849 45.448 5.240 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.855 44.744 6.203 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.498 46.744 4.693 1.00 0.00 C ATOM 0 H LEU A 17 38.468 42.414 2.959 1.00 0.00 H new ATOM 0 HA LEU A 17 37.219 43.269 5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.204 44.091 3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.852 45.176 3.336 1.00 0.00 H new ATOM 0 HG LEU A 17 37.958 45.687 5.821 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.164 45.443 6.981 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.375 43.879 6.662 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.730 44.418 5.640 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.845 47.356 5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.343 46.486 4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.763 47.303 4.114 1.00 0.00 H new ATOM 274 N VAL A 18 35.449 43.566 2.730 1.00 0.00 N ATOM 275 CA VAL A 18 34.033 43.717 2.234 1.00 0.00 C ATOM 276 C VAL A 18 33.322 42.304 2.347 1.00 0.00 C ATOM 277 O VAL A 18 32.279 42.251 3.007 1.00 0.00 O ATOM 278 CB VAL A 18 33.946 44.460 0.828 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.513 44.576 0.219 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.570 45.893 0.799 1.00 0.00 C ATOM 0 H VAL A 18 36.126 43.471 1.973 1.00 0.00 H new ATOM 0 HA VAL A 18 33.464 44.401 2.864 1.00 0.00 H new ATOM 0 HB VAL A 18 34.544 43.784 0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.565 45.097 -0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 18 32.101 43.579 0.066 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.871 45.133 0.902 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.462 46.317 -0.200 1.00 0.00 H new ATOM 0 HG22 VAL A 18 34.056 46.528 1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.628 45.835 1.056 1.00 0.00 H new ATOM 290 N SER A 19 33.864 41.219 1.728 1.00 0.00 N ATOM 291 CA SER A 19 33.284 39.842 1.766 1.00 0.00 C ATOM 292 C SER A 19 32.920 39.187 3.138 1.00 0.00 C ATOM 293 O SER A 19 31.922 38.458 3.156 1.00 0.00 O ATOM 294 CB SER A 19 34.223 38.912 0.977 1.00 0.00 C ATOM 295 OG SER A 19 35.462 38.780 1.660 1.00 0.00 O ATOM 0 H SER A 19 34.724 41.274 1.183 1.00 0.00 H new ATOM 0 HA SER A 19 32.295 39.974 1.327 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.760 37.933 0.854 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.390 39.313 -0.023 1.00 0.00 H new ATOM 0 HG SER A 19 35.926 39.643 1.665 1.00 0.00 H new ATOM 301 N GLY A 20 33.686 39.432 4.232 1.00 0.00 N ATOM 302 CA GLY A 20 33.417 38.854 5.566 1.00 0.00 C ATOM 303 C GLY A 20 34.252 37.581 5.745 1.00 0.00 C ATOM 304 O GLY A 20 33.952 36.571 5.098 1.00 0.00 O ATOM 0 H GLY A 20 34.507 40.037 4.210 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.663 39.576 6.344 1.00 0.00 H new ATOM 0 HA3 GLY A 20 32.356 38.624 5.668 1.00 0.00 H new ATOM 308 N GLU A 21 35.259 37.633 6.646 1.00 0.00 N ATOM 309 CA GLU A 21 36.201 36.495 6.959 1.00 0.00 C ATOM 310 C GLU A 21 35.612 35.041 7.037 1.00 0.00 C ATOM 311 O GLU A 21 36.309 34.122 6.595 1.00 0.00 O ATOM 312 CB GLU A 21 37.042 36.805 8.243 1.00 0.00 C ATOM 313 CG GLU A 21 38.152 37.878 8.131 1.00 0.00 C ATOM 314 CD GLU A 21 38.847 38.126 9.463 1.00 0.00 C ATOM 315 OE1 GLU A 21 38.532 39.030 10.235 1.00 0.00 O ATOM 316 OE2 GLU A 21 39.855 37.226 9.689 1.00 0.00 O ATOM 0 H GLU A 21 35.457 38.471 7.193 1.00 0.00 H new ATOM 0 HA GLU A 21 36.824 36.460 6.065 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.353 37.115 9.029 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.505 35.875 8.574 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.888 37.561 7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 21 37.719 38.811 7.770 1.00 0.00 H new ATOM 324 N ARG A 22 34.381 34.854 7.574 1.00 0.00 N ATOM 325 CA ARG A 22 33.704 33.518 7.675 1.00 0.00 C ATOM 326 C ARG A 22 33.181 32.958 6.306 1.00 0.00 C ATOM 327 O ARG A 22 33.302 31.740 6.130 1.00 0.00 O ATOM 328 CB ARG A 22 32.561 33.528 8.742 1.00 0.00 C ATOM 329 CG ARG A 22 32.990 33.561 10.234 1.00 0.00 C ATOM 330 CD ARG A 22 31.817 33.620 11.225 1.00 0.00 C ATOM 331 NE ARG A 22 32.325 33.637 12.624 1.00 0.00 N ATOM 332 CZ ARG A 22 32.421 34.719 13.443 1.00 0.00 C ATOM 333 NH1 ARG A 22 32.080 35.978 13.130 1.00 0.00 N ATOM 334 NH2 ARG A 22 32.895 34.511 14.657 1.00 0.00 N ATOM 0 H ARG A 22 33.822 35.619 7.952 1.00 0.00 H new ATOM 0 HA ARG A 22 34.485 32.831 8.003 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.928 34.395 8.552 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.944 32.643 8.586 1.00 0.00 H new ATOM 0 HG2 ARG A 22 33.588 32.675 10.448 1.00 0.00 H new ATOM 0 HG3 ARG A 22 33.633 34.426 10.397 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.218 34.511 11.037 1.00 0.00 H new ATOM 0 HD3 ARG A 22 31.164 32.760 11.078 1.00 0.00 H new ATOM 0 HE ARG A 22 32.633 32.744 13.009 1.00 0.00 H new ATOM 0 HH11 ARG A 22 31.710 36.191 12.204 1.00 0.00 H new ATOM 0 HH12 ARG A 22 32.191 36.722 13.818 1.00 0.00 H new ATOM 0 HH21 ARG A 22 33.170 33.571 14.943 1.00 0.00 H new ATOM 0 HH22 ARG A 22 32.987 35.290 15.309 1.00 0.00 H new ATOM 348 N GLY A 23 32.610 33.788 5.392 1.00 0.00 N ATOM 349 CA GLY A 23 32.098 33.326 4.082 1.00 0.00 C ATOM 350 C GLY A 23 33.175 33.450 3.000 1.00 0.00 C ATOM 351 O GLY A 23 33.228 34.485 2.328 1.00 0.00 O ATOM 0 H GLY A 23 32.494 34.790 5.546 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.772 32.289 4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.224 33.914 3.800 1.00 0.00 H new ATOM 355 N PHE A 24 34.003 32.396 2.860 1.00 0.00 N ATOM 356 CA PHE A 24 35.105 32.338 1.868 1.00 0.00 C ATOM 357 C PHE A 24 34.702 31.238 0.853 1.00 0.00 C ATOM 358 O PHE A 24 34.613 30.061 1.224 1.00 0.00 O ATOM 359 CB PHE A 24 36.434 32.042 2.610 1.00 0.00 C ATOM 360 CG PHE A 24 37.707 32.170 1.741 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.372 33.387 1.625 1.00 0.00 C ATOM 362 CD2 PHE A 24 38.210 31.062 1.067 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.511 33.490 0.851 1.00 0.00 C ATOM 364 CE2 PHE A 24 39.350 31.173 0.295 1.00 0.00 C ATOM 365 CZ PHE A 24 40.000 32.385 0.187 1.00 0.00 C ATOM 0 H PHE A 24 33.929 31.555 3.433 1.00 0.00 H new ATOM 0 HA PHE A 24 35.263 33.274 1.333 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.520 32.723 3.457 1.00 0.00 H new ATOM 0 HB3 PHE A 24 36.389 31.032 3.016 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.995 34.256 2.143 1.00 0.00 H new ATOM 0 HD2 PHE A 24 37.707 30.110 1.148 1.00 0.00 H new ATOM 0 HE1 PHE A 24 40.020 34.439 0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 24 39.734 30.308 -0.226 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.891 32.468 -0.417 1.00 0.00 H new ATOM 375 N PHE A 25 34.444 31.653 -0.407 1.00 0.00 N ATOM 376 CA PHE A 25 34.047 30.746 -1.520 1.00 0.00 C ATOM 377 C PHE A 25 34.737 31.305 -2.790 1.00 0.00 C ATOM 378 O PHE A 25 34.471 32.448 -3.186 1.00 0.00 O ATOM 379 CB PHE A 25 32.507 30.676 -1.713 1.00 0.00 C ATOM 380 CG PHE A 25 31.746 29.917 -0.602 1.00 0.00 C ATOM 381 CD1 PHE A 25 31.534 28.544 -0.692 1.00 0.00 C ATOM 382 CD2 PHE A 25 31.260 30.600 0.508 1.00 0.00 C ATOM 383 CE1 PHE A 25 30.856 27.875 0.307 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.582 29.923 1.503 1.00 0.00 C ATOM 385 CZ PHE A 25 30.380 28.563 1.403 1.00 0.00 C ATOM 0 H PHE A 25 34.504 32.632 -0.688 1.00 0.00 H new ATOM 0 HA PHE A 25 34.356 29.724 -1.303 1.00 0.00 H new ATOM 0 HB2 PHE A 25 32.116 31.692 -1.772 1.00 0.00 H new ATOM 0 HB3 PHE A 25 32.297 30.197 -2.669 1.00 0.00 H new ATOM 0 HD1 PHE A 25 31.902 27.999 -1.549 1.00 0.00 H new ATOM 0 HD2 PHE A 25 31.414 31.666 0.592 1.00 0.00 H new ATOM 0 HE1 PHE A 25 30.698 26.809 0.230 1.00 0.00 H new ATOM 0 HE2 PHE A 25 30.209 30.461 2.362 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.849 28.037 2.183 1.00 0.00 H new ATOM 395 N TYR A 26 35.623 30.488 -3.402 1.00 0.00 N ATOM 396 CA TYR A 26 36.382 30.848 -4.629 1.00 0.00 C ATOM 397 C TYR A 26 36.284 29.622 -5.574 1.00 0.00 C ATOM 398 O TYR A 26 36.737 28.529 -5.211 1.00 0.00 O ATOM 399 CB TYR A 26 37.847 31.203 -4.259 1.00 0.00 C ATOM 400 CG TYR A 26 38.669 31.849 -5.398 1.00 0.00 C ATOM 401 CD1 TYR A 26 38.681 33.229 -5.575 1.00 0.00 C ATOM 402 CD2 TYR A 26 39.412 31.054 -6.265 1.00 0.00 C ATOM 403 CE1 TYR A 26 39.418 33.797 -6.596 1.00 0.00 C ATOM 404 CE2 TYR A 26 40.147 31.629 -7.283 1.00 0.00 C ATOM 405 CZ TYR A 26 40.150 32.998 -7.449 1.00 0.00 C ATOM 406 OH TYR A 26 40.879 33.564 -8.461 1.00 0.00 O ATOM 0 H TYR A 26 35.836 29.552 -3.058 1.00 0.00 H new ATOM 0 HA TYR A 26 35.976 31.729 -5.127 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.836 31.883 -3.408 1.00 0.00 H new ATOM 0 HB3 TYR A 26 38.355 30.295 -3.935 1.00 0.00 H new ATOM 0 HD1 TYR A 26 38.110 33.860 -4.910 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.414 29.981 -6.141 1.00 0.00 H new ATOM 0 HE1 TYR A 26 39.421 34.869 -6.727 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.721 31.005 -7.951 1.00 0.00 H new ATOM 0 HH TYR A 26 41.336 32.861 -8.968 1.00 0.00 H new ATOM 416 N THR A 27 35.694 29.833 -6.770 1.00 0.00 N ATOM 417 CA THR A 27 35.508 28.781 -7.808 1.00 0.00 C ATOM 418 C THR A 27 36.009 29.445 -9.159 1.00 0.00 C ATOM 419 O THR A 27 35.285 30.363 -9.571 1.00 0.00 O ATOM 420 CB THR A 27 34.031 28.272 -7.802 1.00 0.00 C ATOM 421 OG1 THR A 27 33.652 27.899 -6.480 1.00 0.00 O ATOM 422 CG2 THR A 27 33.730 27.050 -8.689 1.00 0.00 C ATOM 0 H THR A 27 35.329 30.743 -7.050 1.00 0.00 H new ATOM 0 HA THR A 27 36.083 27.871 -7.636 1.00 0.00 H new ATOM 0 HB THR A 27 33.471 29.116 -8.204 1.00 0.00 H new ATOM 0 HG1 THR A 27 32.725 27.582 -6.483 1.00 0.00 H new ATOM 0 HG21 THR A 27 32.675 26.789 -8.603 1.00 0.00 H new ATOM 0 HG22 THR A 27 33.962 27.288 -9.727 1.00 0.00 H new ATOM 0 HG23 THR A 27 34.340 26.206 -8.365 1.00 0.00 H new ATOM 430 N PRO A 28 37.127 29.075 -9.907 1.00 0.00 N ATOM 431 CA PRO A 28 37.558 29.806 -11.137 1.00 0.00 C ATOM 432 C PRO A 28 36.595 29.652 -12.345 1.00 0.00 C ATOM 433 O PRO A 28 36.077 28.551 -12.564 1.00 0.00 O ATOM 434 CB PRO A 28 38.958 29.251 -11.455 1.00 0.00 C ATOM 435 CG PRO A 28 39.468 28.729 -10.120 1.00 0.00 C ATOM 436 CD PRO A 28 38.214 28.160 -9.469 1.00 0.00 C ATOM 0 HA PRO A 28 37.557 30.881 -10.954 1.00 0.00 H new ATOM 0 HB2 PRO A 28 38.911 28.457 -12.201 1.00 0.00 H new ATOM 0 HB3 PRO A 28 39.612 30.026 -11.855 1.00 0.00 H new ATOM 0 HG2 PRO A 28 40.235 27.966 -10.252 1.00 0.00 H new ATOM 0 HG3 PRO A 28 39.909 29.524 -9.518 1.00 0.00 H new ATOM 0 HD2 PRO A 28 38.027 27.136 -9.793 1.00 0.00 H new ATOM 0 HD3 PRO A 28 38.304 28.140 -8.383 1.00 0.00 H new ATOM 444 N LYS A 29 36.392 30.753 -13.099 1.00 0.00 N ATOM 445 CA LYS A 29 35.499 30.793 -14.297 1.00 0.00 C ATOM 446 C LYS A 29 36.238 30.266 -15.581 1.00 0.00 C ATOM 447 O LYS A 29 35.772 29.253 -16.114 1.00 0.00 O ATOM 448 CB LYS A 29 34.843 32.212 -14.364 1.00 0.00 C ATOM 449 CG LYS A 29 33.650 32.386 -15.343 1.00 0.00 C ATOM 450 CD LYS A 29 33.034 33.808 -15.460 1.00 0.00 C ATOM 451 CE LYS A 29 32.023 34.269 -14.380 1.00 0.00 C ATOM 452 NZ LYS A 29 30.685 33.658 -14.512 1.00 0.00 N ATOM 0 H LYS A 29 36.841 31.647 -12.901 1.00 0.00 H new ATOM 0 HA LYS A 29 34.667 30.093 -14.223 1.00 0.00 H new ATOM 0 HB2 LYS A 29 34.502 32.476 -13.363 1.00 0.00 H new ATOM 0 HB3 LYS A 29 35.615 32.931 -14.638 1.00 0.00 H new ATOM 0 HG2 LYS A 29 33.978 32.077 -16.335 1.00 0.00 H new ATOM 0 HG3 LYS A 29 32.860 31.699 -15.040 1.00 0.00 H new ATOM 0 HD2 LYS A 29 33.855 34.525 -15.472 1.00 0.00 H new ATOM 0 HD3 LYS A 29 32.538 33.875 -16.428 1.00 0.00 H new ATOM 0 HE2 LYS A 29 32.425 34.031 -13.395 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.923 35.353 -14.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.065 34.014 -13.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 30.280 33.905 -15.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.766 32.624 -14.435 1.00 0.00 H new ATOM 466 N ALA A 30 37.335 30.915 -16.059 1.00 0.00 N ATOM 467 CA ALA A 30 38.090 30.491 -17.262 1.00 0.00 C ATOM 468 C ALA A 30 39.580 30.403 -16.937 1.00 0.00 C ATOM 469 O ALA A 30 40.164 31.381 -16.415 1.00 0.00 O ATOM 470 CB ALA A 30 37.840 31.496 -18.388 1.00 0.00 C ATOM 471 OXT ALA A 30 40.179 29.339 -17.207 1.00 0.00 O ATOM 0 H ALA A 30 37.718 31.750 -15.616 1.00 0.00 H new ATOM 0 HA ALA A 30 37.753 29.505 -17.583 1.00 0.00 H new ATOM 0 HB1 ALA A 30 38.392 31.191 -19.277 1.00 0.00 H new ATOM 0 HB2 ALA A 30 36.775 31.529 -18.616 1.00 0.00 H new ATOM 0 HB3 ALA A 30 38.175 32.485 -18.074 1.00 0.00 H new TER 477 ALA A 30