USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 17 SER OG : rot 180:sc= -0.632! USER MOD Set 1.2: A 18 SER OG : rot 135:sc= 0.554! USER MOD Single : A 1 ASP N :NH3+ 178:sc= 0.0406 (180deg=0.0403) USER MOD Single : A 2 HIS : no HD1:sc= -0.468 X(o=-0.47,f=-0.94) USER MOD Single : A 7 ASN : amide:sc= -3.79! C(o=-3.8!,f=-5.3!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 170:sc= 0 USER MOD Single : A 15 THR OG1 : rot -3:sc= 0.433 USER MOD Single : A 24 ASN : amide:sc= -0.487 K(o=-0.49,f=-5.6!) USER MOD Single : A 26 SER OG : rot 72:sc= -0.106! USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.268 5.052 1.646 1.00 0.00 N ATOM 2 CA ASP A 1 -11.017 5.217 0.850 1.00 0.00 C ATOM 3 C ASP A 1 -9.796 5.206 1.774 1.00 0.00 C ATOM 4 O ASP A 1 -9.695 5.995 2.692 1.00 0.00 O ATOM 5 CB ASP A 1 -11.163 6.579 0.168 1.00 0.00 C ATOM 6 CG ASP A 1 -12.059 6.441 -1.063 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.665 5.394 -1.217 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.124 7.386 -1.834 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.091 5.095 1.012 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.252 4.132 2.131 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.334 5.814 2.351 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.875 4.412 0.129 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.591 7.301 0.863 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.184 6.958 -0.123 1.00 0.00 H new ATOM 15 N HIS A 2 -8.869 4.318 1.540 1.00 0.00 N ATOM 16 CA HIS A 2 -7.656 4.260 2.410 1.00 0.00 C ATOM 17 C HIS A 2 -6.508 5.055 1.778 1.00 0.00 C ATOM 18 O HIS A 2 -6.709 5.856 0.887 1.00 0.00 O ATOM 19 CB HIS A 2 -7.293 2.777 2.497 1.00 0.00 C ATOM 20 CG HIS A 2 -8.062 2.124 3.617 1.00 0.00 C ATOM 21 ND1 HIS A 2 -8.479 2.823 4.742 1.00 0.00 N ATOM 22 CD2 HIS A 2 -8.492 0.833 3.799 1.00 0.00 C ATOM 23 CE1 HIS A 2 -9.128 1.955 5.539 1.00 0.00 C ATOM 24 NE2 HIS A 2 -9.166 0.730 5.013 1.00 0.00 N ATOM 0 H HIS A 2 -8.897 3.631 0.787 1.00 0.00 H new ATOM 0 HA HIS A 2 -7.839 4.692 3.394 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -7.520 2.282 1.552 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -6.222 2.665 2.666 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -8.332 0.021 3.106 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -9.566 2.219 6.491 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -9.596 -0.103 5.414 1.00 0.00 H new ATOM 32 N VAL A 3 -5.302 4.838 2.234 1.00 0.00 N ATOM 33 CA VAL A 3 -4.140 5.579 1.660 1.00 0.00 C ATOM 34 C VAL A 3 -2.835 4.830 1.948 1.00 0.00 C ATOM 35 O VAL A 3 -2.462 4.627 3.087 1.00 0.00 O ATOM 36 CB VAL A 3 -4.149 6.936 2.367 1.00 0.00 C ATOM 37 CG1 VAL A 3 -4.214 6.728 3.881 1.00 0.00 C ATOM 38 CG2 VAL A 3 -2.873 7.703 2.016 1.00 0.00 C ATOM 0 H VAL A 3 -5.072 4.180 2.979 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.211 5.682 0.577 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.020 7.505 2.041 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.220 7.696 4.381 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.123 6.183 4.135 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.345 6.157 4.207 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.879 8.670 2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.004 7.131 2.340 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.825 7.856 0.938 1.00 0.00 H new ATOM 48 N CYS A 4 -2.137 4.421 0.923 1.00 0.00 N ATOM 49 CA CYS A 4 -0.855 3.688 1.134 1.00 0.00 C ATOM 50 C CYS A 4 0.330 4.603 0.814 1.00 0.00 C ATOM 51 O CYS A 4 0.688 4.793 -0.331 1.00 0.00 O ATOM 52 CB CYS A 4 -0.900 2.512 0.158 1.00 0.00 C ATOM 53 SG CYS A 4 -2.500 1.673 0.283 1.00 0.00 S ATOM 0 H CYS A 4 -2.399 4.563 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.735 3.355 2.165 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.744 2.867 -0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.094 1.813 0.379 1.00 0.00 H new ATOM 58 N ASP A 5 0.940 5.173 1.819 1.00 0.00 N ATOM 59 CA ASP A 5 2.103 6.080 1.580 1.00 0.00 C ATOM 60 C ASP A 5 1.639 7.380 0.921 1.00 0.00 C ATOM 61 O ASP A 5 2.432 8.133 0.391 1.00 0.00 O ATOM 62 CB ASP A 5 3.031 5.306 0.645 1.00 0.00 C ATOM 63 CG ASP A 5 4.459 5.839 0.788 1.00 0.00 C ATOM 64 OD1 ASP A 5 4.693 6.613 1.701 1.00 0.00 O ATOM 65 OD2 ASP A 5 5.293 5.463 -0.019 1.00 0.00 O ATOM 0 H ASP A 5 0.683 5.050 2.798 1.00 0.00 H new ATOM 0 HA ASP A 5 2.602 6.357 2.509 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.002 4.243 0.885 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.694 5.409 -0.387 1.00 0.00 H new ATOM 70 N ASP A 6 0.361 7.652 0.957 1.00 0.00 N ATOM 71 CA ASP A 6 -0.163 8.912 0.343 1.00 0.00 C ATOM 72 C ASP A 6 -0.134 8.831 -1.189 1.00 0.00 C ATOM 73 O ASP A 6 -1.118 9.104 -1.846 1.00 0.00 O ATOM 74 CB ASP A 6 0.764 10.022 0.843 1.00 0.00 C ATOM 75 CG ASP A 6 -0.019 11.330 0.949 1.00 0.00 C ATOM 76 OD1 ASP A 6 -1.062 11.323 1.580 1.00 0.00 O ATOM 77 OD2 ASP A 6 0.437 12.317 0.395 1.00 0.00 O ATOM 0 H ASP A 6 -0.346 7.055 1.386 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.201 9.092 0.621 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.179 9.754 1.815 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.605 10.143 0.160 1.00 0.00 H new ATOM 82 N ASN A 7 0.979 8.468 -1.766 1.00 0.00 N ATOM 83 CA ASN A 7 1.052 8.385 -3.255 1.00 0.00 C ATOM 84 C ASN A 7 0.278 7.163 -3.766 1.00 0.00 C ATOM 85 O ASN A 7 0.797 6.357 -4.512 1.00 0.00 O ATOM 86 CB ASN A 7 2.543 8.253 -3.576 1.00 0.00 C ATOM 87 CG ASN A 7 3.018 6.834 -3.260 1.00 0.00 C ATOM 88 OD1 ASN A 7 3.222 6.489 -2.113 1.00 0.00 O ATOM 89 ND2 ASN A 7 3.209 5.990 -4.236 1.00 0.00 N ATOM 0 H ASN A 7 1.839 8.226 -1.274 1.00 0.00 H new ATOM 0 HA ASN A 7 0.608 9.258 -3.734 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.719 8.479 -4.628 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.115 8.976 -2.994 1.00 0.00 H new ATOM 0 HD21 ASN A 7 3.529 5.042 -4.036 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.038 6.278 -5.200 1.00 0.00 H new ATOM 96 N PHE A 8 -0.961 7.025 -3.374 1.00 0.00 N ATOM 97 CA PHE A 8 -1.771 5.864 -3.838 1.00 0.00 C ATOM 98 C PHE A 8 -3.169 5.922 -3.218 1.00 0.00 C ATOM 99 O PHE A 8 -3.541 6.898 -2.596 1.00 0.00 O ATOM 100 CB PHE A 8 -1.022 4.623 -3.349 1.00 0.00 C ATOM 101 CG PHE A 8 -1.290 3.477 -4.292 1.00 0.00 C ATOM 102 CD1 PHE A 8 -1.222 3.679 -5.676 1.00 0.00 C ATOM 103 CD2 PHE A 8 -1.611 2.213 -3.784 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.475 2.617 -6.552 1.00 0.00 C ATOM 105 CE2 PHE A 8 -1.863 1.151 -4.660 1.00 0.00 C ATOM 106 CZ PHE A 8 -1.795 1.353 -6.044 1.00 0.00 C ATOM 0 H PHE A 8 -1.447 7.669 -2.750 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.896 5.858 -4.921 1.00 0.00 H new ATOM 0 HB2 PHE A 8 0.048 4.826 -3.299 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.345 4.363 -2.341 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.974 4.655 -6.068 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.664 2.057 -2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.423 2.773 -7.619 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.110 0.175 -4.268 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.990 0.533 -6.719 1.00 0.00 H new ATOM 116 N SER A 9 -3.947 4.889 -3.381 1.00 0.00 N ATOM 117 CA SER A 9 -5.319 4.896 -2.797 1.00 0.00 C ATOM 118 C SER A 9 -5.923 3.491 -2.846 1.00 0.00 C ATOM 119 O SER A 9 -5.543 2.667 -3.654 1.00 0.00 O ATOM 120 CB SER A 9 -6.119 5.856 -3.675 1.00 0.00 C ATOM 121 OG SER A 9 -6.741 5.124 -4.724 1.00 0.00 O ATOM 0 H SER A 9 -3.695 4.043 -3.891 1.00 0.00 H new ATOM 0 HA SER A 9 -5.321 5.204 -1.751 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.872 6.371 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.463 6.621 -4.089 1.00 0.00 H new ATOM 0 HG SER A 9 -7.257 5.736 -5.289 1.00 0.00 H new ATOM 127 N CYS A 10 -6.864 3.215 -1.985 1.00 0.00 N ATOM 128 CA CYS A 10 -7.501 1.868 -1.975 1.00 0.00 C ATOM 129 C CYS A 10 -8.802 1.916 -1.170 1.00 0.00 C ATOM 130 O CYS A 10 -8.897 2.627 -0.191 1.00 0.00 O ATOM 131 CB CYS A 10 -6.481 0.953 -1.296 1.00 0.00 C ATOM 132 SG CYS A 10 -5.521 0.076 -2.557 1.00 0.00 S ATOM 0 H CYS A 10 -7.220 3.867 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.755 1.518 -2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.817 1.539 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.991 0.238 -0.650 1.00 0.00 H new ATOM 137 N PRO A 11 -9.764 1.155 -1.612 1.00 0.00 N ATOM 138 CA PRO A 11 -11.079 1.114 -0.924 1.00 0.00 C ATOM 139 C PRO A 11 -10.965 0.371 0.411 1.00 0.00 C ATOM 140 O PRO A 11 -9.990 -0.301 0.680 1.00 0.00 O ATOM 141 CB PRO A 11 -11.969 0.350 -1.898 1.00 0.00 C ATOM 142 CG PRO A 11 -11.028 -0.483 -2.709 1.00 0.00 C ATOM 143 CD PRO A 11 -9.726 0.272 -2.782 1.00 0.00 C ATOM 0 HA PRO A 11 -11.468 2.104 -0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.691 -0.272 -1.369 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.538 1.031 -2.530 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.882 -1.460 -2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.429 -0.658 -3.707 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.871 -0.403 -2.746 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -9.645 0.840 -3.709 1.00 0.00 H new ATOM 151 N ALA A 12 -11.960 0.490 1.249 1.00 0.00 N ATOM 152 CA ALA A 12 -11.915 -0.206 2.566 1.00 0.00 C ATOM 153 C ALA A 12 -12.000 -1.722 2.369 1.00 0.00 C ATOM 154 O ALA A 12 -11.687 -2.491 3.256 1.00 0.00 O ATOM 155 CB ALA A 12 -13.137 0.309 3.328 1.00 0.00 C ATOM 0 H ALA A 12 -12.802 1.040 1.078 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.988 -0.011 3.105 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.176 -0.158 4.312 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.065 1.391 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -14.042 0.062 2.773 1.00 0.00 H new ATOM 161 N GLY A 13 -12.420 -2.159 1.214 1.00 0.00 N ATOM 162 CA GLY A 13 -12.521 -3.625 0.964 1.00 0.00 C ATOM 163 C GLY A 13 -11.116 -4.219 0.870 1.00 0.00 C ATOM 164 O GLY A 13 -10.937 -5.420 0.899 1.00 0.00 O ATOM 0 H GLY A 13 -12.698 -1.565 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.078 -4.105 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.070 -3.811 0.041 1.00 0.00 H new ATOM 168 N SER A 14 -10.118 -3.387 0.755 1.00 0.00 N ATOM 169 CA SER A 14 -8.725 -3.908 0.658 1.00 0.00 C ATOM 170 C SER A 14 -7.875 -3.376 1.817 1.00 0.00 C ATOM 171 O SER A 14 -8.372 -3.120 2.896 1.00 0.00 O ATOM 172 CB SER A 14 -8.200 -3.381 -0.677 1.00 0.00 C ATOM 173 OG SER A 14 -9.063 -3.806 -1.723 1.00 0.00 O ATOM 0 H SER A 14 -10.206 -2.371 0.724 1.00 0.00 H new ATOM 0 HA SER A 14 -8.687 -4.996 0.713 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.145 -2.293 -0.655 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.189 -3.747 -0.853 1.00 0.00 H new ATOM 0 HG SER A 14 -8.825 -3.341 -2.552 1.00 0.00 H new ATOM 179 N THR A 15 -6.596 -3.207 1.601 1.00 0.00 N ATOM 180 CA THR A 15 -5.713 -2.691 2.689 1.00 0.00 C ATOM 181 C THR A 15 -4.331 -2.335 2.129 1.00 0.00 C ATOM 182 O THR A 15 -3.854 -2.945 1.192 1.00 0.00 O ATOM 183 CB THR A 15 -5.600 -3.842 3.691 1.00 0.00 C ATOM 184 OG1 THR A 15 -6.821 -3.967 4.406 1.00 0.00 O ATOM 185 CG2 THR A 15 -4.460 -3.561 4.671 1.00 0.00 C ATOM 0 H THR A 15 -6.125 -3.404 0.718 1.00 0.00 H new ATOM 0 HA THR A 15 -6.114 -1.787 3.148 1.00 0.00 H new ATOM 0 HB THR A 15 -5.394 -4.769 3.156 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.437 -3.258 4.127 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.382 -4.382 5.383 1.00 0.00 H new ATOM 0 HG22 THR A 15 -3.523 -3.467 4.122 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.661 -2.634 5.207 1.00 0.00 H new ATOM 193 N CYS A 16 -3.683 -1.354 2.699 1.00 0.00 N ATOM 194 CA CYS A 16 -2.331 -0.962 2.201 1.00 0.00 C ATOM 195 C CYS A 16 -1.310 -2.054 2.533 1.00 0.00 C ATOM 196 O CYS A 16 -0.820 -2.142 3.642 1.00 0.00 O ATOM 197 CB CYS A 16 -1.991 0.328 2.952 1.00 0.00 C ATOM 198 SG CYS A 16 -2.935 1.709 2.256 1.00 0.00 S ATOM 0 H CYS A 16 -4.030 -0.807 3.487 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.314 -0.824 1.120 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.222 0.215 4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.923 0.532 2.879 1.00 0.00 H new ATOM 203 N SER A 17 -0.983 -2.889 1.584 1.00 0.00 N ATOM 204 CA SER A 17 0.007 -3.972 1.856 1.00 0.00 C ATOM 205 C SER A 17 1.272 -3.383 2.482 1.00 0.00 C ATOM 206 O SER A 17 1.368 -3.247 3.686 1.00 0.00 O ATOM 207 CB SER A 17 0.313 -4.585 0.494 1.00 0.00 C ATOM 208 OG SER A 17 1.660 -5.036 0.467 1.00 0.00 O ATOM 0 H SER A 17 -1.357 -2.869 0.635 1.00 0.00 H new ATOM 0 HA SER A 17 -0.375 -4.716 2.555 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.364 -5.417 0.298 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.149 -3.849 -0.293 1.00 0.00 H new ATOM 0 HG SER A 17 1.855 -5.431 -0.408 1.00 0.00 H new ATOM 214 N SER A 18 2.247 -3.030 1.686 1.00 0.00 N ATOM 215 CA SER A 18 3.488 -2.454 2.275 1.00 0.00 C ATOM 216 C SER A 18 4.477 -1.997 1.198 1.00 0.00 C ATOM 217 O SER A 18 4.467 -0.857 0.777 1.00 0.00 O ATOM 218 CB SER A 18 4.090 -3.589 3.101 1.00 0.00 C ATOM 219 OG SER A 18 4.475 -4.647 2.232 1.00 0.00 O ATOM 0 H SER A 18 2.238 -3.114 0.670 1.00 0.00 H new ATOM 0 HA SER A 18 3.268 -1.567 2.870 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.954 -3.229 3.660 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.365 -3.948 3.831 1.00 0.00 H new ATOM 0 HG SER A 18 5.368 -4.966 2.481 1.00 0.00 H new ATOM 225 N ALA A 19 5.350 -2.870 0.768 1.00 0.00 N ATOM 226 CA ALA A 19 6.358 -2.472 -0.257 1.00 0.00 C ATOM 227 C ALA A 19 6.025 -3.078 -1.620 1.00 0.00 C ATOM 228 O ALA A 19 4.902 -3.457 -1.887 1.00 0.00 O ATOM 229 CB ALA A 19 7.685 -3.026 0.261 1.00 0.00 C ATOM 0 H ALA A 19 5.408 -3.839 1.082 1.00 0.00 H new ATOM 0 HA ALA A 19 6.385 -1.392 -0.398 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.482 -2.775 -0.439 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.906 -2.589 1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.614 -4.109 0.357 1.00 0.00 H new ATOM 235 N PHE A 20 6.997 -3.160 -2.490 1.00 0.00 N ATOM 236 CA PHE A 20 6.740 -3.727 -3.840 1.00 0.00 C ATOM 237 C PHE A 20 6.390 -5.215 -3.732 1.00 0.00 C ATOM 238 O PHE A 20 5.971 -5.688 -2.693 1.00 0.00 O ATOM 239 CB PHE A 20 8.045 -3.519 -4.621 1.00 0.00 C ATOM 240 CG PHE A 20 9.048 -4.588 -4.258 1.00 0.00 C ATOM 241 CD1 PHE A 20 9.723 -4.533 -3.032 1.00 0.00 C ATOM 242 CD2 PHE A 20 9.306 -5.633 -5.152 1.00 0.00 C ATOM 243 CE1 PHE A 20 10.653 -5.526 -2.701 1.00 0.00 C ATOM 244 CE2 PHE A 20 10.236 -6.624 -4.822 1.00 0.00 C ATOM 245 CZ PHE A 20 10.909 -6.571 -3.597 1.00 0.00 C ATOM 0 H PHE A 20 7.957 -2.858 -2.321 1.00 0.00 H new ATOM 0 HA PHE A 20 5.898 -3.246 -4.338 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.844 -3.547 -5.692 1.00 0.00 H new ATOM 0 HB3 PHE A 20 8.456 -2.534 -4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.526 -3.725 -2.343 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.786 -5.674 -6.098 1.00 0.00 H new ATOM 0 HE1 PHE A 20 11.173 -5.486 -1.755 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.434 -7.430 -5.513 1.00 0.00 H new ATOM 0 HZ PHE A 20 11.627 -7.337 -3.342 1.00 0.00 H new ATOM 255 N GLY A 21 6.562 -5.957 -4.792 1.00 0.00 N ATOM 256 CA GLY A 21 6.243 -7.412 -4.740 1.00 0.00 C ATOM 257 C GLY A 21 5.801 -7.895 -6.122 1.00 0.00 C ATOM 258 O GLY A 21 4.906 -8.707 -6.249 1.00 0.00 O ATOM 0 H GLY A 21 6.909 -5.619 -5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.117 -7.974 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.453 -7.595 -4.011 1.00 0.00 H new ATOM 262 N PHE A 22 6.424 -7.410 -7.160 1.00 0.00 N ATOM 263 CA PHE A 22 6.036 -7.851 -8.531 1.00 0.00 C ATOM 264 C PHE A 22 7.244 -7.799 -9.469 1.00 0.00 C ATOM 265 O PHE A 22 7.393 -8.625 -10.347 1.00 0.00 O ATOM 266 CB PHE A 22 4.959 -6.864 -8.982 1.00 0.00 C ATOM 267 CG PHE A 22 5.588 -5.521 -9.267 1.00 0.00 C ATOM 268 CD1 PHE A 22 6.050 -4.727 -8.212 1.00 0.00 C ATOM 269 CD2 PHE A 22 5.704 -5.070 -10.586 1.00 0.00 C ATOM 270 CE1 PHE A 22 6.632 -3.481 -8.478 1.00 0.00 C ATOM 271 CE2 PHE A 22 6.284 -3.824 -10.853 1.00 0.00 C ATOM 272 CZ PHE A 22 6.748 -3.029 -9.798 1.00 0.00 C ATOM 0 H PHE A 22 7.183 -6.729 -7.120 1.00 0.00 H new ATOM 0 HA PHE A 22 5.672 -8.879 -8.543 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.459 -7.239 -9.875 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.197 -6.763 -8.209 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.958 -5.074 -7.194 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.346 -5.684 -11.399 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.991 -2.869 -7.664 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.373 -3.476 -11.872 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.195 -2.067 -10.002 1.00 0.00 H new ATOM 282 N ARG A 23 8.110 -6.839 -9.292 1.00 0.00 N ATOM 283 CA ARG A 23 9.306 -6.748 -10.179 1.00 0.00 C ATOM 284 C ARG A 23 10.208 -5.589 -9.747 1.00 0.00 C ATOM 285 O ARG A 23 11.410 -5.733 -9.640 1.00 0.00 O ATOM 286 CB ARG A 23 8.740 -6.495 -11.578 1.00 0.00 C ATOM 287 CG ARG A 23 9.877 -6.108 -12.526 1.00 0.00 C ATOM 288 CD ARG A 23 11.018 -7.120 -12.400 1.00 0.00 C ATOM 289 NE ARG A 23 10.472 -8.387 -12.962 1.00 0.00 N ATOM 290 CZ ARG A 23 9.948 -8.398 -14.157 1.00 0.00 C ATOM 291 NH1 ARG A 23 10.719 -8.345 -15.209 1.00 0.00 N ATOM 292 NH2 ARG A 23 8.653 -8.463 -14.301 1.00 0.00 N ATOM 0 H ARG A 23 8.043 -6.116 -8.575 1.00 0.00 H new ATOM 0 HA ARG A 23 9.916 -7.650 -10.140 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.235 -7.389 -11.945 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.995 -5.700 -11.542 1.00 0.00 H new ATOM 0 HG2 ARG A 23 9.514 -6.080 -13.553 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.237 -5.107 -12.288 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.900 -6.792 -12.950 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.320 -7.247 -11.360 1.00 0.00 H new ATOM 0 HE ARG A 23 10.508 -9.246 -12.413 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.732 -8.295 -15.097 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.309 -8.354 -16.143 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.050 -8.505 -13.479 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.244 -8.472 -15.235 1.00 0.00 H new ATOM 306 N ASN A 24 9.643 -4.438 -9.504 1.00 0.00 N ATOM 307 CA ASN A 24 10.475 -3.273 -9.087 1.00 0.00 C ATOM 308 C ASN A 24 10.888 -3.402 -7.619 1.00 0.00 C ATOM 309 O ASN A 24 10.113 -3.814 -6.780 1.00 0.00 O ATOM 310 CB ASN A 24 9.575 -2.053 -9.286 1.00 0.00 C ATOM 311 CG ASN A 24 10.432 -0.786 -9.294 1.00 0.00 C ATOM 312 OD1 ASN A 24 11.337 -0.647 -8.496 1.00 0.00 O ATOM 313 ND2 ASN A 24 10.183 0.151 -10.167 1.00 0.00 N ATOM 0 H ASN A 24 8.642 -4.254 -9.576 1.00 0.00 H new ATOM 0 HA ASN A 24 11.397 -3.202 -9.665 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.027 -2.141 -10.224 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.834 -1.999 -8.488 1.00 0.00 H new ATOM 0 HD21 ASN A 24 10.748 1.000 -10.179 1.00 0.00 H new ATOM 0 HD22 ASN A 24 9.423 0.035 -10.837 1.00 0.00 H new ATOM 320 N LEU A 25 12.107 -3.049 -7.305 1.00 0.00 N ATOM 321 CA LEU A 25 12.575 -3.147 -5.891 1.00 0.00 C ATOM 322 C LEU A 25 12.352 -1.816 -5.170 1.00 0.00 C ATOM 323 O LEU A 25 13.238 -1.291 -4.528 1.00 0.00 O ATOM 324 CB LEU A 25 14.068 -3.457 -5.988 1.00 0.00 C ATOM 325 CG LEU A 25 14.262 -4.948 -6.267 1.00 0.00 C ATOM 326 CD1 LEU A 25 13.767 -5.758 -5.068 1.00 0.00 C ATOM 327 CD2 LEU A 25 13.463 -5.338 -7.512 1.00 0.00 C ATOM 0 H LEU A 25 12.799 -2.697 -7.967 1.00 0.00 H new ATOM 0 HA LEU A 25 12.036 -3.910 -5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 25 14.522 -2.865 -6.783 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.569 -3.182 -5.060 1.00 0.00 H new ATOM 0 HG LEU A 25 15.319 -5.155 -6.433 1.00 0.00 H new ATOM 0 HD11 LEU A 25 13.905 -6.821 -5.265 1.00 0.00 H new ATOM 0 HD12 LEU A 25 14.334 -5.477 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.709 -5.554 -4.903 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.599 -6.400 -7.714 1.00 0.00 H new ATOM 0 HD22 LEU A 25 12.406 -5.133 -7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.814 -4.759 -8.366 1.00 0.00 H new ATOM 339 N SER A 26 11.173 -1.268 -5.272 1.00 0.00 N ATOM 340 CA SER A 26 10.893 0.031 -4.595 1.00 0.00 C ATOM 341 C SER A 26 9.809 -0.153 -3.532 1.00 0.00 C ATOM 342 O SER A 26 9.516 -1.258 -3.119 1.00 0.00 O ATOM 343 CB SER A 26 10.407 0.957 -5.709 1.00 0.00 C ATOM 344 OG SER A 26 9.754 2.082 -5.136 1.00 0.00 O ATOM 0 H SER A 26 10.391 -1.663 -5.795 1.00 0.00 H new ATOM 0 HA SER A 26 11.769 0.433 -4.086 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.249 1.283 -6.319 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.723 0.423 -6.369 1.00 0.00 H new ATOM 0 HG SER A 26 10.419 2.668 -4.717 1.00 0.00 H new ATOM 350 N LEU A 27 9.210 0.915 -3.080 1.00 0.00 N ATOM 351 CA LEU A 27 8.150 0.781 -2.041 1.00 0.00 C ATOM 352 C LEU A 27 6.833 0.351 -2.681 1.00 0.00 C ATOM 353 O LEU A 27 6.505 -0.815 -2.712 1.00 0.00 O ATOM 354 CB LEU A 27 8.011 2.169 -1.412 1.00 0.00 C ATOM 355 CG LEU A 27 8.673 2.175 -0.034 1.00 0.00 C ATOM 356 CD1 LEU A 27 7.987 1.144 0.865 1.00 0.00 C ATOM 357 CD2 LEU A 27 10.155 1.820 -0.181 1.00 0.00 C ATOM 0 H LEU A 27 9.407 1.869 -3.383 1.00 0.00 H new ATOM 0 HA LEU A 27 8.406 0.027 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.475 2.918 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.958 2.435 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 27 8.579 3.165 0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.458 1.147 1.848 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.931 1.396 0.968 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.082 0.153 0.421 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.629 1.824 0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.249 0.829 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.643 2.554 -0.822 1.00 0.00 H new ATOM 369 N VAL A 28 6.067 1.274 -3.182 1.00 0.00 N ATOM 370 CA VAL A 28 4.771 0.885 -3.798 1.00 0.00 C ATOM 371 C VAL A 28 3.946 0.105 -2.770 1.00 0.00 C ATOM 372 O VAL A 28 4.447 -0.295 -1.738 1.00 0.00 O ATOM 373 CB VAL A 28 5.151 0.000 -4.993 1.00 0.00 C ATOM 374 CG1 VAL A 28 4.023 -0.991 -5.295 1.00 0.00 C ATOM 375 CG2 VAL A 28 5.390 0.884 -6.219 1.00 0.00 C ATOM 0 H VAL A 28 6.278 2.272 -3.193 1.00 0.00 H new ATOM 0 HA VAL A 28 4.170 1.737 -4.115 1.00 0.00 H new ATOM 0 HB VAL A 28 6.057 -0.555 -4.752 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.303 -1.614 -6.145 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.850 -1.623 -4.424 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.111 -0.443 -5.532 1.00 0.00 H new ATOM 0 HG21 VAL A 28 5.660 0.260 -7.071 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.481 1.439 -6.450 1.00 0.00 H new ATOM 0 HG23 VAL A 28 6.199 1.584 -6.011 1.00 0.00 H new ATOM 385 N TRP A 29 2.690 -0.111 -3.034 1.00 0.00 N ATOM 386 CA TRP A 29 1.853 -0.859 -2.056 1.00 0.00 C ATOM 387 C TRP A 29 0.921 -1.828 -2.786 1.00 0.00 C ATOM 388 O TRP A 29 0.297 -1.484 -3.771 1.00 0.00 O ATOM 389 CB TRP A 29 1.065 0.217 -1.312 1.00 0.00 C ATOM 390 CG TRP A 29 1.994 0.957 -0.402 1.00 0.00 C ATOM 391 CD1 TRP A 29 2.953 1.820 -0.807 1.00 0.00 C ATOM 392 CD2 TRP A 29 2.070 0.913 1.052 1.00 0.00 C ATOM 393 NE1 TRP A 29 3.623 2.298 0.302 1.00 0.00 N ATOM 394 CE2 TRP A 29 3.112 1.776 1.473 1.00 0.00 C ATOM 395 CE3 TRP A 29 1.348 0.217 2.038 1.00 0.00 C ATOM 396 CZ2 TRP A 29 3.424 1.941 2.821 1.00 0.00 C ATOM 397 CZ3 TRP A 29 1.658 0.383 3.398 1.00 0.00 C ATOM 398 CH2 TRP A 29 2.694 1.244 3.789 1.00 0.00 C ATOM 0 H TRP A 29 2.208 0.195 -3.879 1.00 0.00 H new ATOM 0 HA TRP A 29 2.448 -1.465 -1.373 1.00 0.00 H new ATOM 0 HB2 TRP A 29 0.605 0.905 -2.021 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.257 -0.237 -0.738 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.161 2.091 -1.831 1.00 0.00 H new ATOM 0 HE1 TRP A 29 4.401 2.957 0.261 1.00 0.00 H new ATOM 0 HE3 TRP A 29 0.550 -0.450 1.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 4.225 2.603 3.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 1.096 -0.155 4.147 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.928 1.368 4.836 1.00 0.00 H new ATOM 409 N GLY A 30 0.834 -3.041 -2.314 1.00 0.00 N ATOM 410 CA GLY A 30 -0.045 -4.045 -2.987 1.00 0.00 C ATOM 411 C GLY A 30 -1.410 -4.108 -2.295 1.00 0.00 C ATOM 412 O GLY A 30 -1.553 -4.679 -1.234 1.00 0.00 O ATOM 0 H GLY A 30 1.332 -3.382 -1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.174 -3.780 -4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.428 -5.027 -2.962 1.00 0.00 H new ATOM 416 N CYS A 31 -2.420 -3.537 -2.892 1.00 0.00 N ATOM 417 CA CYS A 31 -3.774 -3.581 -2.266 1.00 0.00 C ATOM 418 C CYS A 31 -4.267 -5.030 -2.184 1.00 0.00 C ATOM 419 O CYS A 31 -4.299 -5.741 -3.170 1.00 0.00 O ATOM 420 CB CYS A 31 -4.669 -2.758 -3.192 1.00 0.00 C ATOM 421 SG CYS A 31 -5.905 -1.875 -2.207 1.00 0.00 S ATOM 0 H CYS A 31 -2.368 -3.043 -3.783 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.774 -3.186 -1.250 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.068 -2.049 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.161 -3.410 -3.914 1.00 0.00 H new ATOM 426 N SER A 32 -4.647 -5.474 -1.016 1.00 0.00 N ATOM 427 CA SER A 32 -5.133 -6.879 -0.871 1.00 0.00 C ATOM 428 C SER A 32 -6.465 -6.901 -0.117 1.00 0.00 C ATOM 429 O SER A 32 -6.892 -5.895 0.410 1.00 0.00 O ATOM 430 CB SER A 32 -4.052 -7.600 -0.064 1.00 0.00 C ATOM 431 OG SER A 32 -2.982 -6.704 0.209 1.00 0.00 O ATOM 0 H SER A 32 -4.642 -4.926 -0.156 1.00 0.00 H new ATOM 0 HA SER A 32 -5.302 -7.355 -1.837 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.471 -7.977 0.869 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.684 -8.463 -0.619 1.00 0.00 H new ATOM 0 HG SER A 32 -2.291 -7.167 0.727 1.00 0.00 H new ATOM 437 N PRO A 33 -7.077 -8.054 -0.095 1.00 0.00 N ATOM 438 CA PRO A 33 -8.381 -8.215 0.599 1.00 0.00 C ATOM 439 C PRO A 33 -8.201 -8.170 2.116 1.00 0.00 C ATOM 440 O PRO A 33 -7.456 -8.940 2.688 1.00 0.00 O ATOM 441 CB PRO A 33 -8.859 -9.593 0.147 1.00 0.00 C ATOM 442 CG PRO A 33 -7.612 -10.332 -0.221 1.00 0.00 C ATOM 443 CD PRO A 33 -6.618 -9.307 -0.705 1.00 0.00 C ATOM 0 HA PRO A 33 -9.089 -7.421 0.361 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -9.401 -10.104 0.943 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -9.538 -9.517 -0.702 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -7.218 -10.875 0.638 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -7.816 -11.069 -0.998 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -5.604 -9.555 -0.392 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.609 -9.242 -1.793 1.00 0.00 H new ATOM 451 N VAL A 34 -8.887 -7.274 2.772 1.00 0.00 N ATOM 452 CA VAL A 34 -8.764 -7.179 4.253 1.00 0.00 C ATOM 453 C VAL A 34 -9.343 -8.433 4.911 1.00 0.00 C ATOM 454 O VAL A 34 -10.500 -8.470 5.284 1.00 0.00 O ATOM 455 CB VAL A 34 -9.580 -5.946 4.638 1.00 0.00 C ATOM 456 CG1 VAL A 34 -10.983 -6.058 4.041 1.00 0.00 C ATOM 457 CG2 VAL A 34 -9.677 -5.857 6.162 1.00 0.00 C ATOM 0 H VAL A 34 -9.527 -6.604 2.346 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.727 -7.099 4.579 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.093 -5.050 4.253 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -11.566 -5.179 4.315 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -10.912 -6.123 2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -11.472 -6.953 4.427 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -10.259 -4.978 6.439 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -10.165 -6.752 6.548 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.676 -5.778 6.586 1.00 0.00 H new ATOM 467 N GLU A 35 -8.543 -9.457 5.049 1.00 0.00 N ATOM 468 CA GLU A 35 -9.025 -10.725 5.681 1.00 0.00 C ATOM 469 C GLU A 35 -10.009 -10.426 6.816 1.00 0.00 C ATOM 470 O GLU A 35 -11.195 -10.640 6.618 1.00 0.00 O ATOM 471 CB GLU A 35 -7.765 -11.385 6.236 1.00 0.00 C ATOM 472 CG GLU A 35 -7.450 -12.650 5.433 1.00 0.00 C ATOM 473 CD GLU A 35 -6.374 -13.459 6.159 1.00 0.00 C ATOM 474 OE1 GLU A 35 -5.363 -12.877 6.519 1.00 0.00 O ATOM 475 OE2 GLU A 35 -6.577 -14.647 6.342 1.00 0.00 O ATOM 476 OXT GLU A 35 -9.562 -9.989 7.863 1.00 0.00 O ATOM 0 H GLU A 35 -7.568 -9.471 4.749 1.00 0.00 H new ATOM 0 HA GLU A 35 -9.551 -11.361 4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -6.926 -10.691 6.184 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -7.907 -11.636 7.287 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -8.352 -13.250 5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.107 -12.383 4.433 1.00 0.00 H new TER 483 GLU A 35