USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 GLU N :NH3+ 142:sc= 0.037 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0721 X(o=-0.072,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -17.387 -6.650 0.874 1.00 0.00 N ATOM 2 CA GLU A 1 -15.922 -6.694 1.123 1.00 0.00 C ATOM 3 C GLU A 1 -15.283 -7.898 0.438 1.00 0.00 C ATOM 4 O GLU A 1 -15.978 -8.765 -0.092 1.00 0.00 O ATOM 5 CB GLU A 1 -15.689 -6.759 2.635 1.00 0.00 C ATOM 6 CG GLU A 1 -15.244 -5.436 3.237 1.00 0.00 C ATOM 7 CD GLU A 1 -14.150 -5.605 4.273 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.469 -6.006 5.413 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.975 -5.338 3.946 1.00 0.00 O ATOM 0 H1 GLU A 1 -17.876 -6.327 1.733 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.587 -5.992 0.094 1.00 0.00 H new ATOM 0 H3 GLU A 1 -17.725 -7.600 0.621 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.459 -5.798 0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -16.609 -7.080 3.123 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -14.935 -7.517 2.846 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -14.888 -4.781 2.442 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.101 -4.944 3.696 1.00 0.00 H new ATOM 18 N THR A 2 -13.955 -7.944 0.454 1.00 0.00 N ATOM 19 CA THR A 2 -13.221 -9.041 -0.167 1.00 0.00 C ATOM 20 C THR A 2 -11.741 -8.980 0.198 1.00 0.00 C ATOM 21 O THR A 2 -11.324 -8.150 1.005 1.00 0.00 O ATOM 22 CB THR A 2 -13.386 -8.998 -1.686 1.00 0.00 C ATOM 23 OG1 THR A 2 -12.717 -10.089 -2.293 1.00 0.00 O ATOM 24 CG2 THR A 2 -12.852 -7.727 -2.311 1.00 0.00 C ATOM 0 H THR A 2 -13.365 -7.235 0.890 1.00 0.00 H new ATOM 0 HA THR A 2 -13.631 -9.978 0.209 1.00 0.00 H new ATOM 0 HB THR A 2 -14.461 -9.046 -1.861 1.00 0.00 H new ATOM 0 HG1 THR A 2 -12.835 -10.046 -3.265 1.00 0.00 H new ATOM 0 HG21 THR A 2 -13.001 -7.762 -3.390 1.00 0.00 H new ATOM 0 HG22 THR A 2 -13.382 -6.868 -1.899 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.788 -7.634 -2.094 1.00 0.00 H new ATOM 32 N SER A 3 -10.953 -9.866 -0.403 1.00 0.00 N ATOM 33 CA SER A 3 -9.519 -9.915 -0.142 1.00 0.00 C ATOM 34 C SER A 3 -8.815 -8.690 -0.720 1.00 0.00 C ATOM 35 O SER A 3 -7.761 -8.282 -0.233 1.00 0.00 O ATOM 36 CB SER A 3 -8.916 -11.189 -0.735 1.00 0.00 C ATOM 37 OG SER A 3 -7.759 -11.587 -0.019 1.00 0.00 O ATOM 0 H SER A 3 -11.283 -10.560 -1.074 1.00 0.00 H new ATOM 0 HA SER A 3 -9.373 -9.918 0.938 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.655 -11.990 -0.712 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.660 -11.021 -1.781 1.00 0.00 H new ATOM 0 HG SER A 3 -7.393 -12.405 -0.417 1.00 0.00 H new ATOM 43 N GLU A 4 -9.403 -8.108 -1.761 1.00 0.00 N ATOM 44 CA GLU A 4 -8.830 -6.931 -2.406 1.00 0.00 C ATOM 45 C GLU A 4 -8.642 -5.796 -1.403 1.00 0.00 C ATOM 46 O GLU A 4 -7.733 -4.976 -1.541 1.00 0.00 O ATOM 47 CB GLU A 4 -9.725 -6.470 -3.558 1.00 0.00 C ATOM 48 CG GLU A 4 -9.154 -6.780 -4.933 1.00 0.00 C ATOM 49 CD GLU A 4 -9.422 -8.207 -5.367 1.00 0.00 C ATOM 50 OE1 GLU A 4 -10.577 -8.509 -5.734 1.00 0.00 O ATOM 51 OE2 GLU A 4 -8.477 -9.023 -5.340 1.00 0.00 O ATOM 0 H GLU A 4 -10.276 -8.432 -2.176 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.852 -7.204 -2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.700 -6.947 -3.463 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.886 -5.395 -3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.584 -6.095 -5.664 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.079 -6.603 -4.924 1.00 0.00 H new ATOM 58 N GLU A 5 -9.505 -5.754 -0.393 1.00 0.00 N ATOM 59 CA GLU A 5 -9.433 -4.719 0.632 1.00 0.00 C ATOM 60 C GLU A 5 -8.165 -4.868 1.466 1.00 0.00 C ATOM 61 O GLU A 5 -7.429 -3.903 1.671 1.00 0.00 O ATOM 62 CB GLU A 5 -10.664 -4.782 1.537 1.00 0.00 C ATOM 63 CG GLU A 5 -11.980 -4.758 0.777 1.00 0.00 C ATOM 64 CD GLU A 5 -12.564 -3.363 0.666 1.00 0.00 C ATOM 65 OE1 GLU A 5 -12.085 -2.584 -0.184 1.00 0.00 O ATOM 66 OE2 GLU A 5 -13.500 -3.049 1.431 1.00 0.00 O ATOM 0 H GLU A 5 -10.262 -6.425 -0.262 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.407 -3.750 0.134 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.617 -5.691 2.137 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.639 -3.941 2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -11.825 -5.164 -0.223 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.696 -5.409 1.278 1.00 0.00 H new ATOM 73 N ARG A 6 -7.916 -6.082 1.945 1.00 0.00 N ATOM 74 CA ARG A 6 -6.736 -6.355 2.757 1.00 0.00 C ATOM 75 C ARG A 6 -5.459 -6.151 1.947 1.00 0.00 C ATOM 76 O ARG A 6 -4.420 -5.780 2.491 1.00 0.00 O ATOM 77 CB ARG A 6 -6.786 -7.784 3.303 1.00 0.00 C ATOM 78 CG ARG A 6 -7.473 -7.895 4.654 1.00 0.00 C ATOM 79 CD ARG A 6 -8.238 -9.202 4.784 1.00 0.00 C ATOM 80 NE ARG A 6 -9.444 -9.051 5.594 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.443 -9.932 5.607 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.382 -11.026 4.859 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.505 -9.718 6.372 1.00 0.00 N ATOM 0 H ARG A 6 -8.515 -6.892 1.785 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.730 -5.655 3.592 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.306 -8.420 2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.769 -8.167 3.389 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.730 -7.827 5.448 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.157 -7.057 4.785 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.510 -9.563 3.792 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.592 -9.957 5.232 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.526 -8.223 6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.567 -11.196 4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.150 -11.697 4.873 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.557 -8.879 6.950 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.270 -10.392 6.382 1.00 0.00 H new ATOM 97 N ALA A 7 -5.546 -6.397 0.643 1.00 0.00 N ATOM 98 CA ALA A 7 -4.398 -6.239 -0.241 1.00 0.00 C ATOM 99 C ALA A 7 -4.035 -4.769 -0.414 1.00 0.00 C ATOM 100 O ALA A 7 -2.867 -4.424 -0.592 1.00 0.00 O ATOM 101 CB ALA A 7 -4.683 -6.878 -1.593 1.00 0.00 C ATOM 0 H ALA A 7 -6.399 -6.706 0.177 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.546 -6.743 0.216 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.818 -6.753 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.885 -7.941 -1.458 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.550 -6.398 -2.046 1.00 0.00 H new ATOM 107 N ALA A 8 -5.044 -3.906 -0.362 1.00 0.00 N ATOM 108 CA ALA A 8 -4.831 -2.470 -0.513 1.00 0.00 C ATOM 109 C ALA A 8 -3.952 -1.924 0.606 1.00 0.00 C ATOM 110 O ALA A 8 -3.217 -0.954 0.415 1.00 0.00 O ATOM 111 CB ALA A 8 -6.165 -1.741 -0.544 1.00 0.00 C ATOM 0 H ALA A 8 -6.017 -4.175 -0.217 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.315 -2.301 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.992 -0.671 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.758 -2.103 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -6.702 -1.926 0.386 1.00 0.00 H new ATOM 117 N ARG A 9 -4.032 -2.550 1.776 1.00 0.00 N ATOM 118 CA ARG A 9 -3.242 -2.125 2.926 1.00 0.00 C ATOM 119 C ARG A 9 -1.750 -2.289 2.656 1.00 0.00 C ATOM 120 O ARG A 9 -0.927 -1.555 3.201 1.00 0.00 O ATOM 121 CB ARG A 9 -3.640 -2.928 4.166 1.00 0.00 C ATOM 122 CG ARG A 9 -4.805 -2.324 4.934 1.00 0.00 C ATOM 123 CD ARG A 9 -4.352 -1.177 5.823 1.00 0.00 C ATOM 124 NE ARG A 9 -5.176 -1.057 7.023 1.00 0.00 N ATOM 125 CZ ARG A 9 -5.138 -0.011 7.846 1.00 0.00 C ATOM 126 NH1 ARG A 9 -4.319 1.005 7.601 1.00 0.00 N ATOM 127 NH2 ARG A 9 -5.922 0.020 8.915 1.00 0.00 N ATOM 0 H ARG A 9 -4.636 -3.353 1.953 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.444 -1.069 3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.902 -3.942 3.863 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.779 -3.006 4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.558 -1.966 4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.278 -3.094 5.544 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.312 -1.330 6.111 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.393 -0.244 5.260 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.818 -1.819 7.243 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.715 0.987 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.294 1.804 8.235 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.554 -0.757 9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.893 0.821 9.546 1.00 0.00 H new ATOM 141 N LEU A 10 -1.409 -3.256 1.811 1.00 0.00 N ATOM 142 CA LEU A 10 -0.015 -3.516 1.469 1.00 0.00 C ATOM 143 C LEU A 10 0.464 -2.560 0.381 1.00 0.00 C ATOM 144 O LEU A 10 1.632 -2.171 0.349 1.00 0.00 O ATOM 145 CB LEU A 10 0.158 -4.963 1.003 1.00 0.00 C ATOM 146 CG LEU A 10 -0.201 -6.025 2.042 1.00 0.00 C ATOM 147 CD1 LEU A 10 -1.711 -6.130 2.199 1.00 0.00 C ATOM 148 CD2 LEU A 10 0.391 -7.371 1.653 1.00 0.00 C ATOM 0 H LEU A 10 -2.078 -3.873 1.350 1.00 0.00 H new ATOM 0 HA LEU A 10 0.588 -3.355 2.363 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.458 -5.120 0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.195 -5.109 0.699 1.00 0.00 H new ATOM 0 HG LEU A 10 0.223 -5.727 3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.947 -6.891 2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.111 -5.169 2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.158 -6.405 1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.126 -8.116 2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.004 -7.676 0.684 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.476 -7.287 1.592 1.00 0.00 H new ATOM 160 N ALA A 11 -0.450 -2.181 -0.507 1.00 0.00 N ATOM 161 CA ALA A 11 -0.123 -1.268 -1.596 1.00 0.00 C ATOM 162 C ALA A 11 -0.162 0.178 -1.119 1.00 0.00 C ATOM 163 O ALA A 11 0.558 1.033 -1.636 1.00 0.00 O ATOM 164 CB ALA A 11 -1.083 -1.469 -2.759 1.00 0.00 C ATOM 0 H ALA A 11 -1.421 -2.492 -0.494 1.00 0.00 H new ATOM 0 HA ALA A 11 0.889 -1.488 -1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.827 -0.781 -3.565 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.008 -2.495 -3.120 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.103 -1.275 -2.427 1.00 0.00 H new ATOM 170 N LYS A 12 -1.004 0.442 -0.128 1.00 0.00 N ATOM 171 CA LYS A 12 -1.140 1.782 0.426 1.00 0.00 C ATOM 172 C LYS A 12 0.092 2.158 1.242 1.00 0.00 C ATOM 173 O LYS A 12 0.574 3.289 1.173 1.00 0.00 O ATOM 174 CB LYS A 12 -2.392 1.866 1.299 1.00 0.00 C ATOM 175 CG LYS A 12 -2.715 3.275 1.769 1.00 0.00 C ATOM 176 CD LYS A 12 -2.688 3.380 3.287 1.00 0.00 C ATOM 177 CE LYS A 12 -4.070 3.169 3.886 1.00 0.00 C ATOM 178 NZ LYS A 12 -4.385 4.188 4.926 1.00 0.00 N ATOM 0 H LYS A 12 -1.605 -0.257 0.309 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.234 2.486 -0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.242 1.475 0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.261 1.223 2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.996 3.975 1.343 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.699 3.565 1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.998 2.639 3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.310 4.360 3.578 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.819 3.213 3.095 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.128 2.173 4.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.335 4.010 5.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.685 4.129 5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.355 5.137 4.502 1.00 0.00 H new ATOM 192 N MET A 13 0.599 1.201 2.011 1.00 0.00 N ATOM 193 CA MET A 13 1.777 1.430 2.839 1.00 0.00 C ATOM 194 C MET A 13 3.011 1.652 1.971 1.00 0.00 C ATOM 195 O MET A 13 3.827 2.531 2.248 1.00 0.00 O ATOM 196 CB MET A 13 2.007 0.244 3.779 1.00 0.00 C ATOM 197 CG MET A 13 3.152 0.457 4.757 1.00 0.00 C ATOM 198 SD MET A 13 2.727 -0.021 6.443 1.00 0.00 S ATOM 199 CE MET A 13 2.342 1.574 7.160 1.00 0.00 C ATOM 0 H MET A 13 0.213 0.259 2.078 1.00 0.00 H new ATOM 0 HA MET A 13 1.604 2.326 3.435 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.092 0.052 4.340 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.209 -0.647 3.184 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.017 -0.119 4.428 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.444 1.507 4.744 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.060 1.445 8.205 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.217 2.221 7.098 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.515 2.028 6.614 1.00 0.00 H new ATOM 209 N SER A 14 3.139 0.851 0.918 1.00 0.00 N ATOM 210 CA SER A 14 4.272 0.962 0.007 1.00 0.00 C ATOM 211 C SER A 14 4.263 2.307 -0.711 1.00 0.00 C ATOM 212 O SER A 14 5.316 2.848 -1.048 1.00 0.00 O ATOM 213 CB SER A 14 4.243 -0.176 -1.016 1.00 0.00 C ATOM 214 OG SER A 14 5.218 0.021 -2.025 1.00 0.00 O ATOM 0 H SER A 14 2.472 0.118 0.675 1.00 0.00 H new ATOM 0 HA SER A 14 5.187 0.891 0.594 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.422 -1.126 -0.513 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.253 -0.237 -1.469 1.00 0.00 H new ATOM 0 HG SER A 14 5.180 -0.720 -2.665 1.00 0.00 H new ATOM 220 N ALA A 15 3.068 2.842 -0.941 1.00 0.00 N ATOM 221 CA ALA A 15 2.925 4.126 -1.618 1.00 0.00 C ATOM 222 C ALA A 15 3.349 5.276 -0.710 1.00 0.00 C ATOM 223 O ALA A 15 3.836 6.304 -1.181 1.00 0.00 O ATOM 224 CB ALA A 15 1.489 4.319 -2.082 1.00 0.00 C ATOM 0 H ALA A 15 2.186 2.407 -0.669 1.00 0.00 H new ATOM 0 HA ALA A 15 3.581 4.125 -2.489 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.396 5.281 -2.586 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.219 3.520 -2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.822 4.294 -1.220 1.00 0.00 H new ATOM 230 N TYR A 16 3.159 5.095 0.593 1.00 0.00 N ATOM 231 CA TYR A 16 3.522 6.117 1.567 1.00 0.00 C ATOM 232 C TYR A 16 5.037 6.266 1.663 1.00 0.00 C ATOM 233 O TYR A 16 5.551 7.366 1.863 1.00 0.00 O ATOM 234 CB TYR A 16 2.945 5.769 2.941 1.00 0.00 C ATOM 235 CG TYR A 16 3.058 6.890 3.948 1.00 0.00 C ATOM 236 CD1 TYR A 16 2.130 7.924 3.973 1.00 0.00 C ATOM 237 CD2 TYR A 16 4.092 6.915 4.876 1.00 0.00 C ATOM 238 CE1 TYR A 16 2.231 8.951 4.892 1.00 0.00 C ATOM 239 CE2 TYR A 16 4.199 7.938 5.799 1.00 0.00 C ATOM 240 CZ TYR A 16 3.266 8.953 5.802 1.00 0.00 C ATOM 241 OH TYR A 16 3.369 9.974 6.720 1.00 0.00 O ATOM 0 H TYR A 16 2.756 4.250 0.998 1.00 0.00 H new ATOM 0 HA TYR A 16 3.103 7.066 1.233 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.895 5.499 2.827 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.459 4.890 3.329 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.317 7.925 3.263 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.825 6.121 4.876 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.502 9.748 4.897 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.009 7.942 6.514 1.00 0.00 H new ATOM 0 HH TYR A 16 4.153 9.825 7.289 1.00 0.00 H new ATOM 251 N ALA A 17 5.746 5.151 1.518 1.00 0.00 N ATOM 252 CA ALA A 17 7.203 5.159 1.589 1.00 0.00 C ATOM 253 C ALA A 17 7.811 5.772 0.331 1.00 0.00 C ATOM 254 O ALA A 17 8.880 6.380 0.380 1.00 0.00 O ATOM 255 CB ALA A 17 7.728 3.747 1.796 1.00 0.00 C ATOM 0 H ALA A 17 5.336 4.232 1.351 1.00 0.00 H new ATOM 0 HA ALA A 17 7.497 5.773 2.440 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.817 3.767 1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.329 3.343 2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.416 3.117 0.963 1.00 0.00 H new ATOM 261 N ALA A 18 7.122 5.607 -0.794 1.00 0.00 N ATOM 262 CA ALA A 18 7.595 6.143 -2.064 1.00 0.00 C ATOM 263 C ALA A 18 7.410 7.656 -2.125 1.00 0.00 C ATOM 264 O ALA A 18 8.232 8.370 -2.700 1.00 0.00 O ATOM 265 CB ALA A 18 6.872 5.473 -3.221 1.00 0.00 C ATOM 0 H ALA A 18 6.235 5.107 -0.851 1.00 0.00 H new ATOM 0 HA ALA A 18 8.661 5.931 -2.145 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.235 5.883 -4.163 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.061 4.400 -3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.801 5.655 -3.135 1.00 0.00 H new ATOM 271 N GLN A 19 6.324 8.138 -1.530 1.00 0.00 N ATOM 272 CA GLN A 19 6.029 9.567 -1.517 1.00 0.00 C ATOM 273 C GLN A 19 6.847 10.282 -0.446 1.00 0.00 C ATOM 274 O GLN A 19 7.219 11.444 -0.607 1.00 0.00 O ATOM 275 CB GLN A 19 4.535 9.799 -1.280 1.00 0.00 C ATOM 276 CG GLN A 19 3.760 10.115 -2.548 1.00 0.00 C ATOM 277 CD GLN A 19 3.881 11.569 -2.958 1.00 0.00 C ATOM 278 OE1 GLN A 19 4.396 11.883 -4.032 1.00 0.00 O ATOM 279 NE2 GLN A 19 3.406 12.467 -2.103 1.00 0.00 N ATOM 0 H GLN A 19 5.633 7.561 -1.050 1.00 0.00 H new ATOM 0 HA GLN A 19 6.302 9.978 -2.489 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.107 8.911 -0.815 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.411 10.620 -0.574 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.122 9.482 -3.358 1.00 0.00 H new ATOM 0 HG3 GLN A 19 2.709 9.870 -2.397 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.987 12.163 -1.224 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.460 13.461 -2.325 1.00 0.00 H new ATOM 288 N ARG A 20 7.122 9.579 0.648 1.00 0.00 N ATOM 289 CA ARG A 20 7.895 10.147 1.747 1.00 0.00 C ATOM 290 C ARG A 20 9.346 10.371 1.332 1.00 0.00 C ATOM 291 O ARG A 20 9.931 11.414 1.622 1.00 0.00 O ATOM 292 CB ARG A 20 7.835 9.228 2.969 1.00 0.00 C ATOM 293 CG ARG A 20 6.917 9.737 4.069 1.00 0.00 C ATOM 294 CD ARG A 20 7.330 9.202 5.430 1.00 0.00 C ATOM 295 NE ARG A 20 7.078 10.168 6.497 1.00 0.00 N ATOM 296 CZ ARG A 20 7.870 11.205 6.761 1.00 0.00 C ATOM 297 NH1 ARG A 20 8.962 11.416 6.037 1.00 0.00 N ATOM 298 NH2 ARG A 20 7.566 12.036 7.749 1.00 0.00 N ATOM 0 H ARG A 20 6.821 8.616 0.797 1.00 0.00 H new ATOM 0 HA ARG A 20 7.458 11.111 2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.498 8.240 2.654 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.840 9.108 3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.935 10.827 4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.891 9.438 3.855 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.785 8.281 5.638 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.390 8.948 5.413 1.00 0.00 H new ATOM 0 HE ARG A 20 6.246 10.040 7.074 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.198 10.782 5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.565 12.212 6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.726 11.880 8.306 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.172 12.831 7.952 1.00 0.00 H new ATOM 312 N LEU A 21 9.921 9.385 0.651 1.00 0.00 N ATOM 313 CA LEU A 21 11.303 9.474 0.197 1.00 0.00 C ATOM 314 C LEU A 21 11.368 9.862 -1.278 1.00 0.00 C ATOM 315 O LEU A 21 11.820 10.953 -1.624 1.00 0.00 O ATOM 316 CB LEU A 21 12.023 8.142 0.424 1.00 0.00 C ATOM 317 CG LEU A 21 13.203 8.201 1.396 1.00 0.00 C ATOM 318 CD1 LEU A 21 13.229 6.966 2.284 1.00 0.00 C ATOM 319 CD2 LEU A 21 14.513 8.340 0.635 1.00 0.00 C ATOM 0 H LEU A 21 9.451 8.515 0.402 1.00 0.00 H new ATOM 0 HA LEU A 21 11.802 10.250 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.301 7.415 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.381 7.772 -0.537 1.00 0.00 H new ATOM 0 HG LEU A 21 13.080 9.077 2.033 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.076 7.027 2.968 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.303 6.910 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.327 6.074 1.665 1.00 0.00 H new ATOM 0 HD21 LEU A 21 15.342 8.381 1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 21 14.642 7.484 -0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.495 9.256 0.044 1.00 0.00 H new ATOM 331 N ALA A 22 10.912 8.960 -2.142 1.00 0.00 N ATOM 332 CA ALA A 22 10.918 9.207 -3.579 1.00 0.00 C ATOM 333 C ALA A 22 12.336 9.431 -4.091 1.00 0.00 C ATOM 334 O ALA A 22 13.307 9.278 -3.349 1.00 0.00 O ATOM 335 CB ALA A 22 10.040 10.405 -3.911 1.00 0.00 C ATOM 0 H ALA A 22 10.534 8.052 -1.872 1.00 0.00 H new ATOM 0 HA ALA A 22 10.515 8.325 -4.077 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.053 10.579 -4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.018 10.208 -3.588 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.419 11.288 -3.396 1.00 0.00 H new ATOM 341 N ASN A 23 12.449 9.793 -5.365 1.00 0.00 N ATOM 342 CA ASN A 23 13.750 10.038 -5.978 1.00 0.00 C ATOM 343 C ASN A 23 14.619 8.785 -5.927 1.00 0.00 C ATOM 344 O ASN A 23 15.799 8.867 -6.330 1.00 0.00 O ATOM 345 CB ASN A 23 14.460 11.195 -5.274 1.00 0.00 C ATOM 346 CG ASN A 23 14.233 12.522 -5.972 1.00 0.00 C ATOM 347 OD1 ASN A 23 13.181 13.144 -5.824 1.00 0.00 O ATOM 348 ND2 ASN A 23 15.223 12.964 -6.740 1.00 0.00 N ATOM 349 OXT ASN A 23 14.113 7.733 -5.482 1.00 0.00 O ATOM 0 H ASN A 23 11.656 9.923 -5.993 1.00 0.00 H new ATOM 0 HA ASN A 23 13.588 10.304 -7.023 1.00 0.00 H new ATOM 0 HB2 ASN A 23 14.106 11.263 -4.245 1.00 0.00 H new ATOM 0 HB3 ASN A 23 15.529 10.989 -5.230 1.00 0.00 H new ATOM 0 HD21 ASN A 23 15.128 13.851 -7.235 1.00 0.00 H new ATOM 0 HD22 ASN A 23 16.078 12.417 -6.835 1.00 0.00 H new TER 356 ASN A 23