USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.0048) USER MOD Single : A 10 SER OG : rot 42:sc= 0.0259 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00813) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 26 LYS NZ :NH3+ 144:sc= -0.0346 (180deg=-0.659) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot -90:sc= -5.09! USER MOD Single : A 44 LYS NZ :NH3+ -151:sc= 0.929 (180deg=0.228) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN :FLIP amide:sc= 0.296 F(o=-2.6!,f=0.3) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -3.176 -8.645 -1.296 1.00 0.00 N ATOM 21 CA GLU A 2 -3.468 -7.570 -0.352 1.00 0.00 C ATOM 22 C GLU A 2 -2.440 -7.461 0.774 1.00 0.00 C ATOM 23 O GLU A 2 -1.858 -8.453 1.210 1.00 0.00 O ATOM 24 CB GLU A 2 -4.859 -7.776 0.258 1.00 0.00 C ATOM 25 CG GLU A 2 -5.078 -9.175 0.819 1.00 0.00 C ATOM 26 CD GLU A 2 -6.547 -9.535 0.936 1.00 0.00 C ATOM 27 OE1 GLU A 2 -7.238 -9.564 -0.104 1.00 0.00 O ATOM 28 OE2 GLU A 2 -7.007 -9.790 2.069 1.00 0.00 O ATOM 0 HA GLU A 2 -3.427 -6.640 -0.920 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.009 -7.047 1.054 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.613 -7.577 -0.503 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.580 -9.902 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.611 -9.245 1.802 1.00 0.00 H new ATOM 35 N ALA A 3 -2.308 -6.240 1.285 1.00 0.00 N ATOM 36 CA ALA A 3 -1.404 -5.939 2.393 1.00 0.00 C ATOM 37 C ALA A 3 -2.076 -5.062 3.444 1.00 0.00 C ATOM 38 O ALA A 3 -3.249 -4.716 3.320 1.00 0.00 O ATOM 39 CB ALA A 3 -0.145 -5.264 1.868 1.00 0.00 C ATOM 0 H ALA A 3 -2.825 -5.430 0.943 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.135 -6.880 2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.523 -5.043 2.700 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.358 -5.928 1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.413 -4.337 1.362 1.00 0.00 H new ATOM 45 N ILE A 4 -1.326 -4.743 4.499 1.00 0.00 N ATOM 46 CA ILE A 4 -1.868 -3.931 5.585 1.00 0.00 C ATOM 47 C ILE A 4 -0.882 -2.862 6.054 1.00 0.00 C ATOM 48 O ILE A 4 0.324 -3.102 6.140 1.00 0.00 O ATOM 49 CB ILE A 4 -2.285 -4.796 6.796 1.00 0.00 C ATOM 50 CG1 ILE A 4 -2.877 -6.134 6.339 1.00 0.00 C ATOM 51 CG2 ILE A 4 -3.289 -4.043 7.657 1.00 0.00 C ATOM 52 CD1 ILE A 4 -2.994 -7.151 7.453 1.00 0.00 C ATOM 0 H ILE A 4 -0.355 -5.030 4.623 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.750 -3.439 5.175 1.00 0.00 H new ATOM 0 HB ILE A 4 -1.394 -5.004 7.388 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.864 -5.959 5.912 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.254 -6.546 5.545 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.576 -4.662 8.507 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.838 -3.118 8.017 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.173 -3.809 7.064 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.420 -8.074 7.060 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.006 -7.354 7.865 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.641 -6.758 8.238 1.00 0.00 H new ATOM 64 N ALA A 5 -1.426 -1.693 6.389 1.00 0.00 N ATOM 65 CA ALA A 5 -0.633 -0.563 6.875 1.00 0.00 C ATOM 66 C ALA A 5 -0.068 -0.793 8.277 1.00 0.00 C ATOM 67 O ALA A 5 -0.813 -1.044 9.224 1.00 0.00 O ATOM 68 CB ALA A 5 -1.468 0.705 6.855 1.00 0.00 C ATOM 0 H ALA A 5 -2.426 -1.502 6.332 1.00 0.00 H new ATOM 0 HA ALA A 5 0.218 -0.460 6.201 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.870 1.540 7.218 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.795 0.909 5.835 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.340 0.577 7.497 1.00 0.00 H new ATOM 74 N LYS A 6 1.245 -0.618 8.411 1.00 0.00 N ATOM 75 CA LYS A 6 1.912 -0.735 9.707 1.00 0.00 C ATOM 76 C LYS A 6 1.963 0.629 10.410 1.00 0.00 C ATOM 77 O LYS A 6 2.091 0.718 11.632 1.00 0.00 O ATOM 78 CB LYS A 6 3.322 -1.306 9.547 1.00 0.00 C ATOM 79 CG LYS A 6 3.924 -1.826 10.845 1.00 0.00 C ATOM 80 CD LYS A 6 3.045 -2.889 11.489 1.00 0.00 C ATOM 81 CE LYS A 6 2.910 -4.116 10.604 1.00 0.00 C ATOM 82 NZ LYS A 6 1.489 -4.417 10.283 1.00 0.00 N ATOM 0 H LYS A 6 1.870 -0.394 7.636 1.00 0.00 H new ATOM 0 HA LYS A 6 1.335 -1.424 10.324 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.295 -2.117 8.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.973 -0.533 9.139 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.912 -2.242 10.647 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.061 -0.997 11.540 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.469 -3.178 12.451 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.057 -2.473 11.688 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.465 -3.959 9.679 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.359 -4.975 11.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.441 -5.261 9.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.964 -4.592 11.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.067 -3.608 9.783 1.00 0.00 H new ATOM 96 N HIS A 7 1.830 1.682 9.600 1.00 0.00 N ATOM 97 CA HIS A 7 1.826 3.058 10.100 1.00 0.00 C ATOM 98 C HIS A 7 0.969 3.940 9.187 1.00 0.00 C ATOM 99 O HIS A 7 0.319 3.475 8.250 1.00 0.00 O ATOM 100 CB HIS A 7 3.254 3.605 10.186 1.00 0.00 C ATOM 101 CG HIS A 7 3.945 3.276 11.475 1.00 0.00 C ATOM 102 ND1 HIS A 7 5.252 2.838 11.538 1.00 0.00 N ATOM 103 CD2 HIS A 7 3.506 3.326 12.755 1.00 0.00 C ATOM 104 CE1 HIS A 7 5.585 2.632 12.800 1.00 0.00 C ATOM 105 NE2 HIS A 7 4.544 2.920 13.558 1.00 0.00 N ATOM 0 H HIS A 7 1.723 1.606 8.588 1.00 0.00 H new ATOM 0 HA HIS A 7 1.399 3.066 11.103 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.838 3.205 9.358 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.228 4.688 10.063 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.523 3.629 13.083 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.546 2.287 13.151 1.00 0.00 H new ATOM 0 HE2 HIS A 7 4.515 2.852 14.575 1.00 0.00 H new ATOM 114 N ASP A 8 0.866 5.201 9.618 1.00 0.00 N ATOM 115 CA ASP A 8 -0.003 6.165 8.936 1.00 0.00 C ATOM 116 C ASP A 8 0.721 6.877 7.795 1.00 0.00 C ATOM 117 O ASP A 8 1.906 7.183 7.903 1.00 0.00 O ATOM 118 CB ASP A 8 -0.541 7.196 9.929 1.00 0.00 C ATOM 119 CG ASP A 8 0.559 7.855 10.735 1.00 0.00 C ATOM 120 OD1 ASP A 8 1.426 8.517 10.126 1.00 0.00 O ATOM 121 OD2 ASP A 8 0.555 7.712 11.975 1.00 0.00 O ATOM 0 H ASP A 8 1.366 5.575 10.425 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.834 5.604 8.509 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.098 7.961 9.388 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.243 6.711 10.607 1.00 0.00 H new ATOM 126 N PHE A 9 0.005 7.141 6.700 1.00 0.00 N ATOM 127 CA PHE A 9 0.612 7.839 5.567 1.00 0.00 C ATOM 128 C PHE A 9 -0.358 8.851 4.954 1.00 0.00 C ATOM 129 O PHE A 9 -1.387 8.469 4.403 1.00 0.00 O ATOM 130 CB PHE A 9 1.072 6.864 4.480 1.00 0.00 C ATOM 131 CG PHE A 9 2.110 7.442 3.561 1.00 0.00 C ATOM 132 CD1 PHE A 9 1.758 8.372 2.596 1.00 0.00 C ATOM 133 CD2 PHE A 9 3.437 7.059 3.665 1.00 0.00 C ATOM 134 CE1 PHE A 9 2.712 8.908 1.751 1.00 0.00 C ATOM 135 CE2 PHE A 9 4.393 7.593 2.822 1.00 0.00 C ATOM 136 CZ PHE A 9 4.031 8.518 1.864 1.00 0.00 C ATOM 0 H PHE A 9 -0.975 6.888 6.575 1.00 0.00 H new ATOM 0 HA PHE A 9 1.483 8.365 5.958 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.474 5.968 4.953 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.209 6.554 3.891 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.727 8.681 2.503 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.728 6.336 4.413 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.425 9.632 1.003 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.424 7.286 2.913 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.778 8.935 1.205 1.00 0.00 H new ATOM 146 N SER A 10 0.016 10.131 4.967 1.00 0.00 N ATOM 147 CA SER A 10 -0.817 11.166 4.347 1.00 0.00 C ATOM 148 C SER A 10 -0.137 11.756 3.108 1.00 0.00 C ATOM 149 O SER A 10 0.934 12.358 3.173 1.00 0.00 O ATOM 150 CB SER A 10 -1.201 12.263 5.340 1.00 0.00 C ATOM 151 OG SER A 10 -0.063 12.740 6.038 1.00 0.00 O ATOM 0 H SER A 10 0.877 10.474 5.393 1.00 0.00 H new ATOM 0 HA SER A 10 -1.741 10.684 4.027 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.678 13.087 4.810 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.931 11.876 6.050 1.00 0.00 H new ATOM 0 HG SER A 10 0.686 12.837 5.414 1.00 0.00 H new ATOM 157 N ALA A 11 -0.813 11.540 1.978 1.00 0.00 N ATOM 158 CA ALA A 11 -0.374 11.984 0.656 1.00 0.00 C ATOM 159 C ALA A 11 -0.253 13.503 0.562 1.00 0.00 C ATOM 160 O ALA A 11 -0.953 14.242 1.253 1.00 0.00 O ATOM 161 CB ALA A 11 -1.369 11.457 -0.369 1.00 0.00 C ATOM 0 H ALA A 11 -1.702 11.040 1.958 1.00 0.00 H new ATOM 0 HA ALA A 11 0.624 11.590 0.463 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.066 11.774 -1.367 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.394 10.368 -0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.361 11.851 -0.149 1.00 0.00 H new ATOM 167 N THR A 12 0.712 13.945 -0.232 1.00 0.00 N ATOM 168 CA THR A 12 0.975 15.369 -0.411 1.00 0.00 C ATOM 169 C THR A 12 0.709 15.780 -1.859 1.00 0.00 C ATOM 170 O THR A 12 0.004 16.759 -2.109 1.00 0.00 O ATOM 171 CB THR A 12 2.398 15.736 0.008 1.00 0.00 C ATOM 172 OG1 THR A 12 3.320 14.748 -0.413 1.00 0.00 O ATOM 173 CG2 THR A 12 2.554 15.908 1.503 1.00 0.00 C ATOM 0 H THR A 12 1.330 13.335 -0.766 1.00 0.00 H new ATOM 0 HA THR A 12 0.294 15.920 0.238 1.00 0.00 H new ATOM 0 HB THR A 12 2.603 16.692 -0.475 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.224 15.005 -0.135 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.587 16.168 1.734 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.894 16.704 1.849 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.293 14.977 2.006 1.00 0.00 H new ATOM 181 N ALA A 13 1.237 15.017 -2.809 1.00 0.00 N ATOM 182 CA ALA A 13 1.044 15.284 -4.232 1.00 0.00 C ATOM 183 C ALA A 13 -0.287 14.714 -4.724 1.00 0.00 C ATOM 184 O ALA A 13 -0.903 13.873 -4.071 1.00 0.00 O ATOM 185 CB ALA A 13 2.209 14.690 -5.008 1.00 0.00 C ATOM 0 H ALA A 13 1.811 14.196 -2.616 1.00 0.00 H new ATOM 0 HA ALA A 13 1.012 16.361 -4.394 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.074 14.884 -6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.140 15.145 -4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.249 13.614 -4.838 1.00 0.00 H new ATOM 191 N ASP A 14 -0.722 15.212 -5.879 1.00 0.00 N ATOM 192 CA ASP A 14 -1.984 14.806 -6.495 1.00 0.00 C ATOM 193 C ASP A 14 -1.958 13.377 -7.026 1.00 0.00 C ATOM 194 O ASP A 14 -3.008 12.772 -7.241 1.00 0.00 O ATOM 195 CB ASP A 14 -2.341 15.741 -7.652 1.00 0.00 C ATOM 196 CG ASP A 14 -1.207 15.893 -8.646 1.00 0.00 C ATOM 197 OD1 ASP A 14 -0.778 14.869 -9.219 1.00 0.00 O ATOM 198 OD2 ASP A 14 -0.746 17.036 -8.853 1.00 0.00 O ATOM 0 H ASP A 14 -0.208 15.911 -6.416 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.733 14.862 -5.705 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.222 15.357 -8.167 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.606 16.721 -7.255 1.00 0.00 H new ATOM 203 N ASP A 15 -0.769 12.870 -7.327 1.00 0.00 N ATOM 204 CA ASP A 15 -0.642 11.539 -7.906 1.00 0.00 C ATOM 205 C ASP A 15 -0.269 10.458 -6.893 1.00 0.00 C ATOM 206 O ASP A 15 -0.016 9.310 -7.248 1.00 0.00 O ATOM 207 CB ASP A 15 0.397 11.565 -9.029 1.00 0.00 C ATOM 208 CG ASP A 15 0.076 10.580 -10.137 1.00 0.00 C ATOM 209 OD1 ASP A 15 0.148 9.359 -9.885 1.00 0.00 O ATOM 210 OD2 ASP A 15 -0.248 11.029 -11.256 1.00 0.00 O ATOM 0 H ASP A 15 0.115 13.357 -7.181 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.627 11.276 -8.291 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.453 12.571 -9.446 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.380 11.336 -8.617 1.00 0.00 H new ATOM 215 N GLU A 16 -0.232 10.871 -5.620 1.00 0.00 N ATOM 216 CA GLU A 16 0.119 9.998 -4.498 1.00 0.00 C ATOM 217 C GLU A 16 -1.104 9.539 -3.716 1.00 0.00 C ATOM 218 O GLU A 16 -2.189 10.108 -3.837 1.00 0.00 O ATOM 219 CB GLU A 16 1.064 10.739 -3.546 1.00 0.00 C ATOM 220 CG GLU A 16 2.106 9.851 -2.879 1.00 0.00 C ATOM 221 CD GLU A 16 3.510 10.417 -2.982 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.942 10.740 -4.108 1.00 0.00 O ATOM 223 OE2 GLU A 16 4.176 10.540 -1.932 1.00 0.00 O ATOM 0 H GLU A 16 -0.447 11.828 -5.340 1.00 0.00 H new ATOM 0 HA GLU A 16 0.603 9.115 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.576 11.526 -4.100 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.472 11.228 -2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.847 9.721 -1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.083 8.863 -3.338 1.00 0.00 H new ATOM 230 N LEU A 17 -0.901 8.511 -2.890 1.00 0.00 N ATOM 231 CA LEU A 17 -1.989 7.967 -2.081 1.00 0.00 C ATOM 232 C LEU A 17 -1.694 8.092 -0.591 1.00 0.00 C ATOM 233 O LEU A 17 -0.629 8.565 -0.195 1.00 0.00 O ATOM 234 CB LEU A 17 -2.218 6.496 -2.473 1.00 0.00 C ATOM 235 CG LEU A 17 -3.671 6.001 -2.573 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.014 5.151 -1.362 1.00 0.00 C ATOM 237 CD2 LEU A 17 -4.672 7.146 -2.722 1.00 0.00 C ATOM 0 H LEU A 17 -0.003 8.044 -2.765 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.895 8.542 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.739 6.327 -3.438 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.700 5.871 -1.746 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.746 5.397 -3.477 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.044 4.805 -1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.345 4.292 -1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.899 5.746 -0.456 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.682 6.740 -2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.602 7.805 -1.857 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.448 7.710 -3.627 1.00 0.00 H new ATOM 249 N SER A 18 -2.653 7.673 0.235 1.00 0.00 N ATOM 250 CA SER A 18 -2.516 7.742 1.684 1.00 0.00 C ATOM 251 C SER A 18 -3.335 6.630 2.330 1.00 0.00 C ATOM 252 O SER A 18 -4.280 6.121 1.728 1.00 0.00 O ATOM 253 CB SER A 18 -3.013 9.089 2.210 1.00 0.00 C ATOM 254 OG SER A 18 -4.357 9.331 1.831 1.00 0.00 O ATOM 0 H SER A 18 -3.539 7.280 -0.082 1.00 0.00 H new ATOM 0 HA SER A 18 -1.461 7.627 1.934 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.931 9.109 3.297 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.377 9.887 1.828 1.00 0.00 H new ATOM 0 HG SER A 18 -4.645 10.199 2.184 1.00 0.00 H new ATOM 260 N PHE A 19 -2.965 6.240 3.544 1.00 0.00 N ATOM 261 CA PHE A 19 -3.679 5.167 4.229 1.00 0.00 C ATOM 262 C PHE A 19 -3.382 5.136 5.725 1.00 0.00 C ATOM 263 O PHE A 19 -2.384 5.694 6.182 1.00 0.00 O ATOM 264 CB PHE A 19 -3.294 3.839 3.586 1.00 0.00 C ATOM 265 CG PHE A 19 -1.814 3.583 3.640 1.00 0.00 C ATOM 266 CD1 PHE A 19 -1.233 3.037 4.773 1.00 0.00 C ATOM 267 CD2 PHE A 19 -1.001 3.902 2.567 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.130 2.812 4.831 1.00 0.00 C ATOM 269 CE2 PHE A 19 0.361 3.677 2.627 1.00 0.00 C ATOM 270 CZ PHE A 19 0.924 3.134 3.755 1.00 0.00 C ATOM 0 H PHE A 19 -2.188 6.642 4.068 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.749 5.345 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.819 3.028 4.091 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.623 3.833 2.547 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.852 2.784 5.621 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.434 4.330 1.675 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.570 2.384 5.720 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.985 3.929 1.783 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.989 2.960 3.798 1.00 0.00 H new ATOM 280 N ARG A 20 -4.271 4.494 6.487 1.00 0.00 N ATOM 281 CA ARG A 20 -4.108 4.419 7.936 1.00 0.00 C ATOM 282 C ARG A 20 -3.746 3.008 8.397 1.00 0.00 C ATOM 283 O ARG A 20 -4.063 2.021 7.732 1.00 0.00 O ATOM 284 CB ARG A 20 -5.391 4.870 8.638 1.00 0.00 C ATOM 285 CG ARG A 20 -5.865 6.258 8.231 1.00 0.00 C ATOM 286 CD ARG A 20 -6.886 6.820 9.214 1.00 0.00 C ATOM 287 NE ARG A 20 -6.491 6.609 10.608 1.00 0.00 N ATOM 288 CZ ARG A 20 -6.587 7.534 11.562 1.00 0.00 C ATOM 289 NH1 ARG A 20 -7.073 8.740 11.291 1.00 0.00 N ATOM 290 NH2 ARG A 20 -6.199 7.247 12.797 1.00 0.00 N ATOM 0 H ARG A 20 -5.102 4.024 6.127 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.287 5.084 8.203 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.182 4.150 8.425 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.228 4.855 9.716 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.010 6.931 8.171 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.306 6.214 7.235 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.012 7.887 9.032 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.853 6.350 9.038 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.118 5.695 10.865 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.378 8.966 10.344 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.142 9.440 12.030 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.829 6.321 13.013 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.271 7.952 13.531 1.00 0.00 H new ATOM 304 N LYS A 21 -3.077 2.932 9.544 1.00 0.00 N ATOM 305 CA LYS A 21 -2.659 1.655 10.119 1.00 0.00 C ATOM 306 C LYS A 21 -3.827 0.674 10.209 1.00 0.00 C ATOM 307 O LYS A 21 -4.905 1.008 10.704 1.00 0.00 O ATOM 308 CB LYS A 21 -2.023 1.881 11.492 1.00 0.00 C ATOM 309 CG LYS A 21 -0.932 0.883 11.835 1.00 0.00 C ATOM 310 CD LYS A 21 -1.501 -0.491 12.150 1.00 0.00 C ATOM 311 CE LYS A 21 -1.515 -0.764 13.644 1.00 0.00 C ATOM 312 NZ LYS A 21 -2.561 0.032 14.345 1.00 0.00 N ATOM 0 H LYS A 21 -2.811 3.746 10.098 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.915 1.210 9.459 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.606 2.887 11.527 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.800 1.831 12.254 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.235 0.805 11.000 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.364 1.246 12.691 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.515 -0.564 11.757 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.908 -1.255 11.646 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.690 -1.826 13.817 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.537 -0.529 14.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.549 -0.196 15.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.370 1.046 14.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.495 -0.198 13.950 1.00 0.00 H new ATOM 326 N GLY A 22 -3.571 -0.560 9.770 1.00 0.00 N ATOM 327 CA GLY A 22 -4.569 -1.613 9.835 1.00 0.00 C ATOM 328 C GLY A 22 -5.396 -1.756 8.575 1.00 0.00 C ATOM 329 O GLY A 22 -6.167 -2.708 8.452 1.00 0.00 O ATOM 0 H GLY A 22 -2.679 -0.848 9.367 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.070 -2.560 10.039 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.236 -1.416 10.675 1.00 0.00 H new ATOM 333 N GLN A 23 -5.261 -0.825 7.640 1.00 0.00 N ATOM 334 CA GLN A 23 -6.045 -0.879 6.411 1.00 0.00 C ATOM 335 C GLN A 23 -5.491 -1.827 5.349 1.00 0.00 C ATOM 336 O GLN A 23 -4.319 -2.190 5.402 1.00 0.00 O ATOM 337 CB GLN A 23 -6.138 0.492 5.746 1.00 0.00 C ATOM 338 CG GLN A 23 -6.856 1.527 6.594 1.00 0.00 C ATOM 339 CD GLN A 23 -8.350 1.284 6.667 1.00 0.00 C ATOM 340 OE1 GLN A 23 -8.835 0.586 7.558 1.00 0.00 O ATOM 341 NE2 GLN A 23 -9.088 1.863 5.728 1.00 0.00 N ATOM 0 H GLN A 23 -4.624 -0.031 7.706 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.017 -1.243 6.745 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.132 0.849 5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.657 0.391 4.793 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -6.440 1.518 7.602 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.672 2.519 6.182 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.643 2.433 5.009 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -10.100 1.738 5.726 1.00 0.00 H new ATOM 350 N ILE A 24 -6.331 -2.269 4.417 1.00 0.00 N ATOM 351 CA ILE A 24 -5.895 -3.208 3.383 1.00 0.00 C ATOM 352 C ILE A 24 -5.680 -2.521 2.031 1.00 0.00 C ATOM 353 O ILE A 24 -6.633 -2.107 1.372 1.00 0.00 O ATOM 354 CB ILE A 24 -6.904 -4.371 3.235 1.00 0.00 C ATOM 355 CG1 ILE A 24 -7.033 -5.118 4.566 1.00 0.00 C ATOM 356 CG2 ILE A 24 -6.480 -5.335 2.131 1.00 0.00 C ATOM 357 CD1 ILE A 24 -8.464 -5.364 4.991 1.00 0.00 C ATOM 0 H ILE A 24 -7.312 -1.995 4.355 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.934 -3.609 3.705 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.871 -3.951 2.959 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.518 -6.075 4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.526 -4.547 5.343 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -7.209 -6.141 2.052 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.425 -4.801 1.183 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.502 -5.753 2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.475 -5.897 5.942 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.979 -4.410 5.104 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.971 -5.962 4.234 1.00 0.00 H new ATOM 369 N LEU A 25 -4.412 -2.395 1.638 1.00 0.00 N ATOM 370 CA LEU A 25 -4.050 -1.750 0.375 1.00 0.00 C ATOM 371 C LEU A 25 -3.748 -2.785 -0.710 1.00 0.00 C ATOM 372 O LEU A 25 -3.036 -3.759 -0.463 1.00 0.00 O ATOM 373 CB LEU A 25 -2.829 -0.854 0.587 1.00 0.00 C ATOM 374 CG LEU A 25 -3.063 0.342 1.517 1.00 0.00 C ATOM 375 CD1 LEU A 25 -2.529 0.051 2.913 1.00 0.00 C ATOM 376 CD2 LEU A 25 -2.414 1.593 0.952 1.00 0.00 C ATOM 0 H LEU A 25 -3.616 -2.733 2.178 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.897 -1.149 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.018 -1.459 0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.495 -0.483 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.137 0.512 1.589 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.705 0.913 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.040 -0.820 3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.459 -0.149 2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.591 2.431 1.626 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.341 1.431 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.843 1.816 -0.025 1.00 0.00 H new ATOM 388 N LYS A 26 -4.278 -2.567 -1.914 1.00 0.00 N ATOM 389 CA LYS A 26 -4.058 -3.493 -3.027 1.00 0.00 C ATOM 390 C LYS A 26 -2.962 -3.011 -3.982 1.00 0.00 C ATOM 391 O LYS A 26 -3.039 -1.924 -4.548 1.00 0.00 O ATOM 392 CB LYS A 26 -5.360 -3.700 -3.800 1.00 0.00 C ATOM 393 CG LYS A 26 -5.328 -4.891 -4.745 1.00 0.00 C ATOM 394 CD LYS A 26 -6.566 -4.932 -5.626 1.00 0.00 C ATOM 395 CE LYS A 26 -6.256 -4.486 -7.046 1.00 0.00 C ATOM 396 NZ LYS A 26 -7.311 -3.585 -7.587 1.00 0.00 N ATOM 0 H LYS A 26 -4.860 -1.761 -2.144 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.725 -4.438 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.176 -3.833 -3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.579 -2.799 -4.373 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.436 -4.838 -5.370 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.259 -5.813 -4.168 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.969 -5.945 -5.642 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.337 -4.289 -5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.295 -3.972 -7.064 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.161 -5.361 -7.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.873 -2.860 -8.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.987 -4.140 -8.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.811 -3.124 -6.800 1.00 0.00 H new ATOM 410 N ILE A 27 -2.029 -3.917 -4.258 1.00 0.00 N ATOM 411 CA ILE A 27 -0.939 -3.656 -5.205 1.00 0.00 C ATOM 412 C ILE A 27 -1.338 -3.897 -6.663 1.00 0.00 C ATOM 413 O ILE A 27 -1.995 -4.889 -6.985 1.00 0.00 O ATOM 414 CB ILE A 27 0.295 -4.544 -4.899 1.00 0.00 C ATOM 415 CG1 ILE A 27 -0.028 -6.034 -5.082 1.00 0.00 C ATOM 416 CG2 ILE A 27 0.813 -4.282 -3.495 1.00 0.00 C ATOM 417 CD1 ILE A 27 -0.954 -6.606 -4.031 1.00 0.00 C ATOM 0 H ILE A 27 -2.002 -4.846 -3.838 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.698 -2.601 -5.077 1.00 0.00 H new ATOM 0 HB ILE A 27 1.076 -4.280 -5.612 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.479 -6.178 -6.064 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.904 -6.599 -5.074 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.679 -4.916 -3.302 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.102 -3.235 -3.403 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.030 -4.507 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.129 -7.662 -4.236 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.498 -6.498 -3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.903 -6.070 -4.052 1.00 0.00 H new ATOM 518 N SER A 34 10.633 -0.845 -6.371 1.00 0.00 N ATOM 519 CA SER A 34 10.557 -1.629 -5.140 1.00 0.00 C ATOM 520 C SER A 34 10.112 -0.743 -3.982 1.00 0.00 C ATOM 521 O SER A 34 9.306 -1.170 -3.155 1.00 0.00 O ATOM 522 CB SER A 34 11.922 -2.245 -4.826 1.00 0.00 C ATOM 523 OG SER A 34 11.784 -3.484 -4.153 1.00 0.00 O ATOM 0 HA SER A 34 9.828 -2.428 -5.277 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.479 -2.391 -5.751 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.501 -1.557 -4.211 1.00 0.00 H new ATOM 0 HG SER A 34 12.671 -3.856 -3.966 1.00 0.00 H new ATOM 529 N ASN A 35 10.701 0.442 -3.852 1.00 0.00 N ATOM 530 CA ASN A 35 10.384 1.297 -2.715 1.00 0.00 C ATOM 531 C ASN A 35 9.058 2.021 -2.909 1.00 0.00 C ATOM 532 O ASN A 35 8.352 2.282 -1.935 1.00 0.00 O ATOM 533 CB ASN A 35 11.512 2.293 -2.440 1.00 0.00 C ATOM 534 CG ASN A 35 12.872 1.626 -2.387 1.00 0.00 C ATOM 535 OD1 ASN A 35 13.160 0.849 -1.477 1.00 0.00 O ATOM 536 ND2 ASN A 35 13.718 1.929 -3.365 1.00 0.00 N ATOM 0 H ASN A 35 11.385 0.825 -4.504 1.00 0.00 H new ATOM 0 HA ASN A 35 10.283 0.650 -1.843 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.515 3.057 -3.217 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.322 2.801 -1.494 1.00 0.00 H new ATOM 0 HD21 ASN A 35 14.649 1.512 -3.382 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.437 2.579 -4.100 1.00 0.00 H new ATOM 543 N TRP A 36 8.690 2.318 -4.151 1.00 0.00 N ATOM 544 CA TRP A 36 7.417 2.974 -4.410 1.00 0.00 C ATOM 545 C TRP A 36 6.499 1.995 -5.139 1.00 0.00 C ATOM 546 O TRP A 36 6.926 1.368 -6.108 1.00 0.00 O ATOM 547 CB TRP A 36 7.630 4.245 -5.239 1.00 0.00 C ATOM 548 CG TRP A 36 8.101 5.405 -4.413 1.00 0.00 C ATOM 549 CD1 TRP A 36 7.337 6.418 -3.905 1.00 0.00 C ATOM 550 CD2 TRP A 36 9.446 5.667 -3.990 1.00 0.00 C ATOM 551 NE1 TRP A 36 8.123 7.292 -3.194 1.00 0.00 N ATOM 552 CE2 TRP A 36 9.421 6.853 -3.229 1.00 0.00 C ATOM 553 CE3 TRP A 36 10.667 5.014 -4.177 1.00 0.00 C ATOM 554 CZ2 TRP A 36 10.570 7.398 -2.662 1.00 0.00 C ATOM 555 CZ3 TRP A 36 11.808 5.556 -3.611 1.00 0.00 C ATOM 556 CH2 TRP A 36 11.751 6.736 -2.860 1.00 0.00 C ATOM 0 H TRP A 36 9.247 2.118 -4.982 1.00 0.00 H new ATOM 0 HA TRP A 36 6.954 3.268 -3.468 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.359 4.044 -6.024 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.696 4.512 -5.733 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.270 6.517 -4.043 1.00 0.00 H new ATOM 0 HE1 TRP A 36 7.794 8.132 -2.717 1.00 0.00 H new ATOM 0 HE3 TRP A 36 10.720 4.102 -4.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 10.530 8.311 -2.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 12.757 5.061 -3.751 1.00 0.00 H new ATOM 0 HH2 TRP A 36 12.658 7.132 -2.428 1.00 0.00 H new ATOM 567 N TYR A 37 5.265 1.819 -4.686 1.00 0.00 N ATOM 568 CA TYR A 37 4.355 0.887 -5.347 1.00 0.00 C ATOM 569 C TYR A 37 2.953 1.473 -5.441 1.00 0.00 C ATOM 570 O TYR A 37 2.643 2.454 -4.770 1.00 0.00 O ATOM 571 CB TYR A 37 4.359 -0.480 -4.651 1.00 0.00 C ATOM 572 CG TYR A 37 3.407 -0.624 -3.484 1.00 0.00 C ATOM 573 CD1 TYR A 37 3.769 -0.211 -2.209 1.00 0.00 C ATOM 574 CD2 TYR A 37 2.158 -1.205 -3.653 1.00 0.00 C ATOM 575 CE1 TYR A 37 2.911 -0.369 -1.139 1.00 0.00 C ATOM 576 CE2 TYR A 37 1.299 -1.370 -2.586 1.00 0.00 C ATOM 577 CZ TYR A 37 1.677 -0.954 -1.334 1.00 0.00 C ATOM 578 OH TYR A 37 0.818 -1.128 -0.272 1.00 0.00 O ATOM 0 H TYR A 37 4.873 2.300 -3.876 1.00 0.00 H new ATOM 0 HA TYR A 37 4.711 0.728 -6.365 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.117 -1.244 -5.390 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.370 -0.685 -4.299 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.737 0.241 -2.052 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.853 -1.533 -4.636 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.204 -0.036 -0.154 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.331 -1.826 -2.736 1.00 0.00 H new ATOM 0 HH TYR A 37 0.982 -2.001 0.142 1.00 0.00 H new ATOM 588 N ARG A 38 2.115 0.889 -6.294 1.00 0.00 N ATOM 589 CA ARG A 38 0.761 1.398 -6.476 1.00 0.00 C ATOM 590 C ARG A 38 -0.256 0.617 -5.656 1.00 0.00 C ATOM 591 O ARG A 38 -0.254 -0.611 -5.615 1.00 0.00 O ATOM 592 CB ARG A 38 0.367 1.382 -7.956 1.00 0.00 C ATOM 593 CG ARG A 38 -0.616 2.473 -8.353 1.00 0.00 C ATOM 594 CD ARG A 38 -1.481 2.038 -9.528 1.00 0.00 C ATOM 595 NE ARG A 38 -1.165 2.782 -10.747 1.00 0.00 N ATOM 596 CZ ARG A 38 -0.868 2.213 -11.916 1.00 0.00 C ATOM 597 NH1 ARG A 38 -0.841 0.891 -12.040 1.00 0.00 N ATOM 598 NH2 ARG A 38 -0.595 2.973 -12.969 1.00 0.00 N ATOM 0 H ARG A 38 2.346 0.074 -6.862 1.00 0.00 H new ATOM 0 HA ARG A 38 0.757 2.428 -6.119 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.268 1.483 -8.561 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.069 0.412 -8.193 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.252 2.720 -7.503 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.070 3.379 -8.616 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.340 0.972 -9.707 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.532 2.182 -9.277 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.172 3.801 -10.700 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.049 0.299 -11.236 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -0.612 0.468 -12.939 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -0.613 3.989 -12.883 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.367 2.541 -13.865 1.00 0.00 H new ATOM 612 N ALA A 39 -1.082 1.389 -4.958 1.00 0.00 N ATOM 613 CA ALA A 39 -2.090 0.814 -4.080 1.00 0.00 C ATOM 614 C ALA A 39 -3.501 1.183 -4.515 1.00 0.00 C ATOM 615 O ALA A 39 -3.705 2.162 -5.233 1.00 0.00 O ATOM 616 CB ALA A 39 -1.853 1.259 -2.647 1.00 0.00 C ATOM 0 H ALA A 39 -1.073 2.409 -4.984 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.999 -0.270 -4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.614 0.822 -2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.867 0.928 -2.322 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.909 2.346 -2.590 1.00 0.00 H new ATOM 622 N GLU A 40 -4.465 0.384 -4.061 1.00 0.00 N ATOM 623 CA GLU A 40 -5.873 0.597 -4.373 1.00 0.00 C ATOM 624 C GLU A 40 -6.713 0.500 -3.101 1.00 0.00 C ATOM 625 O GLU A 40 -6.723 -0.534 -2.433 1.00 0.00 O ATOM 626 CB GLU A 40 -6.359 -0.449 -5.379 1.00 0.00 C ATOM 627 CG GLU A 40 -6.808 0.140 -6.707 1.00 0.00 C ATOM 628 CD GLU A 40 -8.129 -0.430 -7.187 1.00 0.00 C ATOM 629 OE1 GLU A 40 -8.862 -1.014 -6.361 1.00 0.00 O ATOM 630 OE2 GLU A 40 -8.432 -0.293 -8.391 1.00 0.00 O ATOM 0 H GLU A 40 -4.290 -0.427 -3.468 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.982 1.591 -4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.557 -1.164 -5.562 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.187 -1.005 -4.940 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.899 1.222 -6.607 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.042 -0.047 -7.460 1.00 0.00 H new ATOM 637 N LEU A 41 -7.440 1.567 -2.786 1.00 0.00 N ATOM 638 CA LEU A 41 -8.313 1.599 -1.617 1.00 0.00 C ATOM 639 C LEU A 41 -9.497 2.528 -1.871 1.00 0.00 C ATOM 640 O LEU A 41 -9.371 3.540 -2.561 1.00 0.00 O ATOM 641 CB LEU A 41 -7.549 2.031 -0.360 1.00 0.00 C ATOM 642 CG LEU A 41 -6.454 3.073 -0.576 1.00 0.00 C ATOM 643 CD1 LEU A 41 -7.060 4.468 -0.607 1.00 0.00 C ATOM 644 CD2 LEU A 41 -5.397 2.964 0.518 1.00 0.00 C ATOM 0 H LEU A 41 -7.441 2.430 -3.330 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.686 0.589 -1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -8.265 2.427 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.099 1.147 0.091 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.971 2.886 -1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.271 5.204 -0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -7.782 4.533 -1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.562 4.668 0.340 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.623 3.713 0.352 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.861 3.132 1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.951 1.970 0.495 1.00 0.00 H new ATOM 656 N ASP A 42 -10.672 2.089 -1.434 1.00 0.00 N ATOM 657 CA ASP A 42 -11.910 2.828 -1.667 1.00 0.00 C ATOM 658 C ASP A 42 -12.101 3.174 -3.146 1.00 0.00 C ATOM 659 O ASP A 42 -12.824 4.113 -3.480 1.00 0.00 O ATOM 660 CB ASP A 42 -11.926 4.105 -0.828 1.00 0.00 C ATOM 661 CG ASP A 42 -13.311 4.440 -0.310 1.00 0.00 C ATOM 662 OD1 ASP A 42 -14.299 3.952 -0.898 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.408 5.188 0.685 1.00 0.00 O ATOM 0 H ASP A 42 -10.795 1.220 -0.914 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.737 2.183 -1.368 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.244 3.991 0.015 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -11.555 4.936 -1.429 1.00 0.00 H new ATOM 668 N GLY A 43 -11.465 2.408 -4.027 1.00 0.00 N ATOM 669 CA GLY A 43 -11.597 2.650 -5.455 1.00 0.00 C ATOM 670 C GLY A 43 -10.626 3.689 -5.990 1.00 0.00 C ATOM 671 O GLY A 43 -10.846 4.249 -7.063 1.00 0.00 O ATOM 0 H GLY A 43 -10.861 1.624 -3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.443 1.712 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.616 2.974 -5.667 1.00 0.00 H new ATOM 675 N LYS A 44 -9.581 3.989 -5.224 1.00 0.00 N ATOM 676 CA LYS A 44 -8.596 4.992 -5.621 1.00 0.00 C ATOM 677 C LYS A 44 -7.207 4.357 -5.697 1.00 0.00 C ATOM 678 O LYS A 44 -6.816 3.610 -4.802 1.00 0.00 O ATOM 679 CB LYS A 44 -8.573 6.135 -4.599 1.00 0.00 C ATOM 680 CG LYS A 44 -9.954 6.629 -4.191 1.00 0.00 C ATOM 681 CD LYS A 44 -10.793 7.021 -5.398 1.00 0.00 C ATOM 682 CE LYS A 44 -12.106 7.667 -4.980 1.00 0.00 C ATOM 683 NZ LYS A 44 -12.812 6.869 -3.940 1.00 0.00 N ATOM 0 H LYS A 44 -9.394 3.551 -4.322 1.00 0.00 H new ATOM 0 HA LYS A 44 -8.870 5.385 -6.600 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.040 5.802 -3.709 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -8.008 6.969 -5.015 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.468 5.849 -3.629 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.852 7.486 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -10.230 7.712 -6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.998 6.137 -6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.912 8.669 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.750 7.777 -5.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -13.838 7.018 -4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.597 5.860 -4.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -12.495 7.171 -2.996 1.00 0.00 H new ATOM 697 N GLU A 45 -6.432 4.715 -6.722 1.00 0.00 N ATOM 698 CA GLU A 45 -5.068 4.203 -6.860 1.00 0.00 C ATOM 699 C GLU A 45 -4.054 5.295 -6.527 1.00 0.00 C ATOM 700 O GLU A 45 -4.421 6.452 -6.326 1.00 0.00 O ATOM 701 CB GLU A 45 -4.809 3.664 -8.277 1.00 0.00 C ATOM 702 CG GLU A 45 -6.063 3.225 -9.021 1.00 0.00 C ATOM 703 CD GLU A 45 -6.525 4.248 -10.040 1.00 0.00 C ATOM 704 OE1 GLU A 45 -5.716 4.625 -10.914 1.00 0.00 O ATOM 705 OE2 GLU A 45 -7.699 4.671 -9.967 1.00 0.00 O ATOM 0 H GLU A 45 -6.723 5.352 -7.463 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.953 3.378 -6.157 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -4.307 4.436 -8.860 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.125 2.818 -8.212 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.869 2.278 -9.525 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.863 3.046 -8.303 1.00 0.00 H new ATOM 712 N GLY A 46 -2.800 4.887 -6.305 1.00 0.00 N ATOM 713 CA GLY A 46 -1.760 5.823 -5.894 1.00 0.00 C ATOM 714 C GLY A 46 -0.458 5.122 -5.526 1.00 0.00 C ATOM 715 O GLY A 46 -0.362 3.904 -5.639 1.00 0.00 O ATOM 0 H GLY A 46 -2.487 3.921 -6.403 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.572 6.531 -6.702 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.112 6.401 -5.039 1.00 0.00 H new ATOM 719 N LEU A 47 0.556 5.894 -5.113 1.00 0.00 N ATOM 720 CA LEU A 47 1.845 5.300 -4.736 1.00 0.00 C ATOM 721 C LEU A 47 2.050 5.402 -3.219 1.00 0.00 C ATOM 722 O LEU A 47 1.587 6.357 -2.588 1.00 0.00 O ATOM 723 CB LEU A 47 3.060 5.964 -5.421 1.00 0.00 C ATOM 724 CG LEU A 47 2.795 7.117 -6.390 1.00 0.00 C ATOM 725 CD1 LEU A 47 1.778 6.736 -7.455 1.00 0.00 C ATOM 726 CD2 LEU A 47 2.353 8.343 -5.630 1.00 0.00 C ATOM 0 H LEU A 47 0.512 6.910 -5.032 1.00 0.00 H new ATOM 0 HA LEU A 47 1.796 4.263 -5.068 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.725 6.331 -4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.602 5.190 -5.963 1.00 0.00 H new ATOM 0 HG LEU A 47 3.727 7.344 -6.907 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.617 7.582 -8.124 1.00 0.00 H new ATOM 0 HD12 LEU A 47 2.151 5.887 -8.027 1.00 0.00 H new ATOM 0 HD13 LEU A 47 0.836 6.466 -6.978 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.167 9.158 -6.330 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.438 8.121 -5.081 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.134 8.638 -4.929 1.00 0.00 H new ATOM 738 N ILE A 48 2.765 4.424 -2.653 1.00 0.00 N ATOM 739 CA ILE A 48 3.070 4.405 -1.219 1.00 0.00 C ATOM 740 C ILE A 48 4.393 3.676 -0.950 1.00 0.00 C ATOM 741 O ILE A 48 4.933 3.028 -1.846 1.00 0.00 O ATOM 742 CB ILE A 48 1.937 3.755 -0.409 1.00 0.00 C ATOM 743 CG1 ILE A 48 1.516 2.430 -1.035 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.747 4.703 -0.318 1.00 0.00 C ATOM 745 CD1 ILE A 48 0.555 1.651 -0.171 1.00 0.00 C ATOM 0 H ILE A 48 3.145 3.631 -3.170 1.00 0.00 H new ATOM 0 HA ILE A 48 3.167 5.442 -0.896 1.00 0.00 H new ATOM 0 HB ILE A 48 2.304 3.553 0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.053 2.622 -2.003 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.403 1.824 -1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.050 4.232 0.258 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.054 5.626 0.174 1.00 0.00 H new ATOM 0 HG23 ILE A 48 0.385 4.930 -1.321 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.292 0.718 -0.669 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.024 1.430 0.788 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.347 2.241 -0.006 1.00 0.00 H new ATOM 757 N PRO A 49 4.948 3.767 0.280 1.00 0.00 N ATOM 758 CA PRO A 49 6.208 3.109 0.613 1.00 0.00 C ATOM 759 C PRO A 49 6.014 1.649 1.017 1.00 0.00 C ATOM 760 O PRO A 49 5.255 1.334 1.934 1.00 0.00 O ATOM 761 CB PRO A 49 6.757 3.944 1.764 1.00 0.00 C ATOM 762 CG PRO A 49 5.577 4.637 2.373 1.00 0.00 C ATOM 763 CD PRO A 49 4.406 4.513 1.423 1.00 0.00 C ATOM 0 HA PRO A 49 6.886 3.063 -0.239 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.260 3.314 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.491 4.666 1.406 1.00 0.00 H new ATOM 0 HG2 PRO A 49 5.332 4.191 3.337 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.807 5.687 2.556 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.572 3.984 1.885 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.034 5.492 1.120 1.00 0.00 H new ATOM 771 N SER A 50 6.692 0.768 0.295 1.00 0.00 N ATOM 772 CA SER A 50 6.598 -0.674 0.505 1.00 0.00 C ATOM 773 C SER A 50 6.885 -1.151 1.940 1.00 0.00 C ATOM 774 O SER A 50 6.226 -2.060 2.449 1.00 0.00 O ATOM 775 CB SER A 50 7.536 -1.410 -0.448 1.00 0.00 C ATOM 776 OG SER A 50 6.920 -2.572 -0.977 1.00 0.00 O ATOM 0 H SER A 50 7.327 1.033 -0.458 1.00 0.00 H new ATOM 0 HA SER A 50 5.553 -0.910 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.826 -0.746 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.450 -1.687 0.078 1.00 0.00 H new ATOM 0 HG SER A 50 7.542 -3.024 -1.585 1.00 0.00 H new ATOM 782 N ASN A 51 7.803 -0.459 2.612 1.00 0.00 N ATOM 783 CA ASN A 51 8.144 -0.751 4.014 1.00 0.00 C ATOM 784 C ASN A 51 7.080 -0.188 4.966 1.00 0.00 C ATOM 785 O ASN A 51 7.117 -0.442 6.170 1.00 0.00 O ATOM 786 CB ASN A 51 9.526 -0.169 4.351 1.00 0.00 C ATOM 787 CG ASN A 51 9.568 1.346 4.263 1.00 0.00 C ATOM 788 OD1 ASN A 51 9.439 1.878 3.052 1.00 0.00 O flip ATOM 789 ND2 ASN A 51 9.728 2.030 5.272 1.00 0.00 N flip ATOM 0 H ASN A 51 8.331 0.315 2.209 1.00 0.00 H new ATOM 0 HA ASN A 51 8.174 -1.833 4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.808 -0.477 5.358 1.00 0.00 H new ATOM 0 HB3 ASN A 51 10.267 -0.588 3.670 1.00 0.00 H new ATOM 0 HD21 ASN A 51 9.823 1.581 6.183 1.00 0.00 H new ATOM 0 HD22 ASN A 51 9.766 3.047 5.198 1.00 0.00 H new ATOM 796 N TYR A 52 6.120 0.546 4.416 1.00 0.00 N ATOM 797 CA TYR A 52 5.055 1.127 5.234 1.00 0.00 C ATOM 798 C TYR A 52 3.776 0.285 5.218 1.00 0.00 C ATOM 799 O TYR A 52 2.796 0.628 5.882 1.00 0.00 O ATOM 800 CB TYR A 52 4.747 2.531 4.731 1.00 0.00 C ATOM 801 CG TYR A 52 4.894 3.604 5.789 1.00 0.00 C ATOM 802 CD1 TYR A 52 6.084 3.757 6.491 1.00 0.00 C ATOM 803 CD2 TYR A 52 3.844 4.463 6.087 1.00 0.00 C ATOM 804 CE1 TYR A 52 6.221 4.734 7.459 1.00 0.00 C ATOM 805 CE2 TYR A 52 3.976 5.440 7.053 1.00 0.00 C ATOM 806 CZ TYR A 52 5.163 5.572 7.737 1.00 0.00 C ATOM 807 OH TYR A 52 5.288 6.548 8.703 1.00 0.00 O ATOM 0 H TYR A 52 6.054 0.753 3.419 1.00 0.00 H new ATOM 0 HA TYR A 52 5.410 1.156 6.264 1.00 0.00 H new ATOM 0 HB2 TYR A 52 5.410 2.762 3.898 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.728 2.553 4.343 1.00 0.00 H new ATOM 0 HD1 TYR A 52 6.915 3.102 6.276 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.910 4.365 5.554 1.00 0.00 H new ATOM 0 HE1 TYR A 52 7.153 4.840 7.995 1.00 0.00 H new ATOM 0 HE2 TYR A 52 3.149 6.100 7.272 1.00 0.00 H new ATOM 0 HH TYR A 52 4.449 7.050 8.771 1.00 0.00 H new ATOM 817 N ILE A 53 3.790 -0.827 4.490 1.00 0.00 N ATOM 818 CA ILE A 53 2.628 -1.715 4.418 1.00 0.00 C ATOM 819 C ILE A 53 3.047 -3.187 4.472 1.00 0.00 C ATOM 820 O ILE A 53 4.209 -3.493 4.731 1.00 0.00 O ATOM 821 CB ILE A 53 1.778 -1.466 3.154 1.00 0.00 C ATOM 822 CG1 ILE A 53 2.647 -0.992 1.992 1.00 0.00 C ATOM 823 CG2 ILE A 53 0.683 -0.452 3.445 1.00 0.00 C ATOM 824 CD1 ILE A 53 3.621 -2.036 1.500 1.00 0.00 C ATOM 0 H ILE A 53 4.591 -1.137 3.941 1.00 0.00 H new ATOM 0 HA ILE A 53 2.015 -1.485 5.290 1.00 0.00 H new ATOM 0 HB ILE A 53 1.315 -2.410 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.002 -0.691 1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.202 -0.107 2.302 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.092 -0.286 2.544 1.00 0.00 H new ATOM 0 HG22 ILE A 53 0.038 -0.830 4.238 1.00 0.00 H new ATOM 0 HG23 ILE A 53 1.133 0.489 3.761 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.204 -1.629 0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.291 -2.320 2.312 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.072 -2.914 1.158 1.00 0.00 H new ATOM 836 N GLU A 54 2.073 -4.082 4.236 1.00 0.00 N ATOM 837 CA GLU A 54 2.274 -5.545 4.246 1.00 0.00 C ATOM 838 C GLU A 54 1.859 -6.152 5.588 1.00 0.00 C ATOM 839 O GLU A 54 1.081 -5.551 6.329 1.00 0.00 O ATOM 840 CB GLU A 54 3.729 -5.938 3.902 1.00 0.00 C ATOM 841 CG GLU A 54 3.866 -6.671 2.577 1.00 0.00 C ATOM 842 CD GLU A 54 3.409 -8.115 2.651 1.00 0.00 C ATOM 843 OE1 GLU A 54 3.801 -8.816 3.608 1.00 0.00 O ATOM 844 OE2 GLU A 54 2.663 -8.547 1.746 1.00 0.00 O ATOM 0 H GLU A 54 1.112 -3.809 4.030 1.00 0.00 H new ATOM 0 HA GLU A 54 1.631 -5.954 3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.343 -5.038 3.874 1.00 0.00 H new ATOM 0 HB3 GLU A 54 4.124 -6.568 4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 54 3.284 -6.150 1.817 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.908 -6.641 2.257 1.00 0.00 H new