USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 240 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 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 40:sc= 0.133 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 167:sc= -0.0267 (180deg=-0.218) USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= -0.0198 (180deg=-0.173) USER MOD Single : A 31 HIS : no HD1:sc= -0.166 X(o=-0.17,f=0.011) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 4 20.514 -4.319 17.070 1.00 0.00 N ATOM 41 CA GLY A 4 19.679 -5.482 16.950 1.00 0.00 C ATOM 42 C GLY A 4 18.213 -5.162 16.811 1.00 0.00 C ATOM 43 O GLY A 4 17.361 -5.913 17.290 1.00 0.00 O ATOM 0 HA2 GLY A 4 19.999 -6.061 16.084 1.00 0.00 H new ATOM 0 HA3 GLY A 4 19.823 -6.114 17.827 1.00 0.00 H new ATOM 47 N THR A 5 17.904 -4.067 16.182 1.00 0.00 N ATOM 48 CA THR A 5 16.538 -3.715 15.946 1.00 0.00 C ATOM 49 C THR A 5 16.234 -3.834 14.455 1.00 0.00 C ATOM 50 O THR A 5 16.806 -3.126 13.633 1.00 0.00 O ATOM 51 CB THR A 5 16.176 -2.301 16.512 1.00 0.00 C ATOM 52 OG1 THR A 5 14.815 -1.970 16.210 1.00 0.00 O ATOM 53 CG2 THR A 5 17.110 -1.206 15.998 1.00 0.00 C ATOM 0 H THR A 5 18.585 -3.399 15.822 1.00 0.00 H new ATOM 0 HA THR A 5 15.904 -4.415 16.490 1.00 0.00 H new ATOM 0 HB THR A 5 16.304 -2.354 17.593 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.606 -1.084 16.573 1.00 0.00 H new ATOM 0 HG21 THR A 5 16.814 -0.246 16.422 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.134 -1.433 16.294 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.049 -1.157 14.911 1.00 0.00 H new ATOM 61 N PHE A 6 15.396 -4.777 14.107 1.00 0.00 N ATOM 62 CA PHE A 6 15.063 -5.016 12.723 1.00 0.00 C ATOM 63 C PHE A 6 13.588 -4.761 12.514 1.00 0.00 C ATOM 64 O PHE A 6 12.761 -5.212 13.304 1.00 0.00 O ATOM 65 CB PHE A 6 15.436 -6.455 12.330 1.00 0.00 C ATOM 66 CG PHE A 6 16.867 -6.806 12.662 1.00 0.00 C ATOM 67 CD1 PHE A 6 17.913 -6.293 11.917 1.00 0.00 C ATOM 68 CD2 PHE A 6 17.162 -7.633 13.735 1.00 0.00 C ATOM 69 CE1 PHE A 6 19.223 -6.594 12.233 1.00 0.00 C ATOM 70 CE2 PHE A 6 18.470 -7.942 14.053 1.00 0.00 C ATOM 71 CZ PHE A 6 19.501 -7.419 13.302 1.00 0.00 C ATOM 0 H PHE A 6 14.928 -5.397 14.768 1.00 0.00 H new ATOM 0 HA PHE A 6 15.630 -4.337 12.086 1.00 0.00 H new ATOM 0 HB2 PHE A 6 14.769 -7.150 12.841 1.00 0.00 H new ATOM 0 HB3 PHE A 6 15.274 -6.587 11.260 1.00 0.00 H new ATOM 0 HD1 PHE A 6 17.702 -5.648 11.077 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.358 -8.041 14.330 1.00 0.00 H new ATOM 0 HE1 PHE A 6 20.029 -6.183 11.643 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.685 -8.592 14.888 1.00 0.00 H new ATOM 0 HZ PHE A 6 20.525 -7.655 13.551 1.00 0.00 H new ATOM 81 N THR A 7 13.252 -4.012 11.517 1.00 0.00 N ATOM 82 CA THR A 7 11.883 -3.725 11.235 1.00 0.00 C ATOM 83 C THR A 7 11.613 -3.972 9.752 1.00 0.00 C ATOM 84 O THR A 7 12.053 -3.210 8.888 1.00 0.00 O ATOM 85 CB THR A 7 11.555 -2.253 11.609 1.00 0.00 C ATOM 86 OG1 THR A 7 11.956 -2.005 12.976 1.00 0.00 O ATOM 87 CG2 THR A 7 10.065 -1.973 11.480 1.00 0.00 C ATOM 0 H THR A 7 13.917 -3.581 10.875 1.00 0.00 H new ATOM 0 HA THR A 7 11.244 -4.378 11.830 1.00 0.00 H new ATOM 0 HB THR A 7 12.097 -1.600 10.925 1.00 0.00 H new ATOM 0 HG1 THR A 7 11.751 -1.077 13.214 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.865 -0.936 11.748 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.749 -2.149 10.452 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.512 -2.633 12.148 1.00 0.00 H new ATOM 95 N SER A 8 10.912 -5.034 9.466 1.00 0.00 N ATOM 96 CA SER A 8 10.593 -5.395 8.122 1.00 0.00 C ATOM 97 C SER A 8 9.304 -6.198 8.107 1.00 0.00 C ATOM 98 O SER A 8 9.245 -7.292 8.669 1.00 0.00 O ATOM 99 CB SER A 8 11.764 -6.172 7.514 1.00 0.00 C ATOM 100 OG SER A 8 12.195 -7.223 8.383 1.00 0.00 O ATOM 0 H SER A 8 10.545 -5.676 10.169 1.00 0.00 H new ATOM 0 HA SER A 8 10.434 -4.504 7.514 1.00 0.00 H new ATOM 0 HB2 SER A 8 11.466 -6.591 6.553 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.594 -5.492 7.322 1.00 0.00 H new ATOM 0 HG SER A 8 11.414 -7.651 8.791 1.00 0.00 H new ATOM 106 N ASP A 9 8.249 -5.599 7.545 1.00 0.00 N ATOM 107 CA ASP A 9 6.890 -6.205 7.475 1.00 0.00 C ATOM 108 C ASP A 9 6.290 -6.298 8.883 1.00 0.00 C ATOM 109 O ASP A 9 5.255 -6.911 9.120 1.00 0.00 O ATOM 110 CB ASP A 9 6.921 -7.578 6.762 1.00 0.00 C ATOM 111 CG ASP A 9 5.552 -8.059 6.355 1.00 0.00 C ATOM 112 OD1 ASP A 9 4.937 -7.424 5.471 1.00 0.00 O ATOM 113 OD2 ASP A 9 5.087 -9.102 6.854 1.00 0.00 O ATOM 0 H ASP A 9 8.301 -4.674 7.119 1.00 0.00 H new ATOM 0 HA ASP A 9 6.247 -5.561 6.875 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.554 -7.508 5.877 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.378 -8.315 7.423 1.00 0.00 H new ATOM 118 N LEU A 10 6.926 -5.584 9.791 1.00 0.00 N ATOM 119 CA LEU A 10 6.539 -5.532 11.175 1.00 0.00 C ATOM 120 C LEU A 10 5.384 -4.569 11.314 1.00 0.00 C ATOM 121 O LEU A 10 4.413 -4.848 11.993 1.00 0.00 O ATOM 122 CB LEU A 10 7.770 -5.096 12.020 1.00 0.00 C ATOM 123 CG LEU A 10 7.614 -4.944 13.555 1.00 0.00 C ATOM 124 CD1 LEU A 10 8.985 -4.963 14.203 1.00 0.00 C ATOM 125 CD2 LEU A 10 6.929 -3.624 13.916 1.00 0.00 C ATOM 0 H LEU A 10 7.744 -5.013 9.576 1.00 0.00 H new ATOM 0 HA LEU A 10 6.212 -6.507 11.537 1.00 0.00 H new ATOM 0 HB2 LEU A 10 8.565 -5.820 11.840 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.115 -4.139 11.628 1.00 0.00 H new ATOM 0 HG LEU A 10 7.001 -5.771 13.914 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.879 -4.856 15.283 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.480 -5.908 13.979 1.00 0.00 H new ATOM 0 HD13 LEU A 10 9.583 -4.139 13.814 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.834 -3.547 14.999 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.525 -2.791 13.544 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.938 -3.592 13.462 1.00 0.00 H new ATOM 137 N SER A 11 5.486 -3.451 10.647 1.00 0.00 N ATOM 138 CA SER A 11 4.425 -2.490 10.660 1.00 0.00 C ATOM 139 C SER A 11 3.484 -2.799 9.497 1.00 0.00 C ATOM 140 O SER A 11 2.340 -2.331 9.457 1.00 0.00 O ATOM 141 CB SER A 11 5.015 -1.088 10.541 1.00 0.00 C ATOM 142 OG SER A 11 6.028 -0.879 11.529 1.00 0.00 O ATOM 0 H SER A 11 6.297 -3.186 10.087 1.00 0.00 H new ATOM 0 HA SER A 11 3.863 -2.540 11.592 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.437 -0.949 9.546 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.226 -0.345 10.659 1.00 0.00 H new ATOM 0 HG SER A 11 6.395 0.025 11.435 1.00 0.00 H new ATOM 148 N LYS A 12 4.003 -3.624 8.556 1.00 0.00 N ATOM 149 CA LYS A 12 3.270 -4.141 7.385 1.00 0.00 C ATOM 150 C LYS A 12 2.755 -2.989 6.496 1.00 0.00 C ATOM 151 O LYS A 12 1.787 -3.115 5.729 1.00 0.00 O ATOM 152 CB LYS A 12 2.144 -5.030 7.879 1.00 0.00 C ATOM 153 CG LYS A 12 1.466 -5.856 6.825 1.00 0.00 C ATOM 154 CD LYS A 12 0.396 -6.677 7.455 1.00 0.00 C ATOM 155 CE LYS A 12 -0.333 -7.534 6.438 1.00 0.00 C ATOM 156 NZ LYS A 12 0.571 -8.497 5.771 1.00 0.00 N ATOM 0 H LYS A 12 4.967 -3.954 8.595 1.00 0.00 H new ATOM 0 HA LYS A 12 3.938 -4.731 6.758 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.541 -5.700 8.642 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.395 -4.403 8.363 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.040 -5.209 6.058 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.192 -6.502 6.330 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.833 -7.317 8.222 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.317 -6.022 7.955 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.139 -8.077 6.933 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.795 -6.892 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.007 -9.202 5.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.187 -7.990 5.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.155 -8.977 6.485 1.00 0.00 H new ATOM 170 N GLN A 13 3.458 -1.911 6.558 1.00 0.00 N ATOM 171 CA GLN A 13 3.094 -0.718 5.851 1.00 0.00 C ATOM 172 C GLN A 13 3.602 -0.759 4.417 1.00 0.00 C ATOM 173 O GLN A 13 4.703 -1.263 4.136 1.00 0.00 O ATOM 174 CB GLN A 13 3.616 0.522 6.574 1.00 0.00 C ATOM 175 CG GLN A 13 5.122 0.543 6.758 1.00 0.00 C ATOM 176 CD GLN A 13 5.601 1.808 7.405 1.00 0.00 C ATOM 177 OE1 GLN A 13 5.706 1.901 8.625 1.00 0.00 O ATOM 178 NE2 GLN A 13 5.864 2.795 6.610 1.00 0.00 N ATOM 0 H GLN A 13 4.314 -1.826 7.106 1.00 0.00 H new ATOM 0 HA GLN A 13 2.006 -0.663 5.823 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.317 1.409 6.015 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.140 0.586 7.553 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.423 -0.310 7.367 1.00 0.00 H new ATOM 0 HG3 GLN A 13 5.606 0.429 5.788 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.765 2.678 5.602 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.171 3.690 6.992 1.00 0.00 H new ATOM 234 N GLU A 17 -0.735 4.868 -1.350 1.00 0.00 N ATOM 235 CA GLU A 17 -1.643 5.893 -1.511 1.00 0.00 C ATOM 236 C GLU A 17 -1.395 6.916 -0.457 1.00 0.00 C ATOM 237 O GLU A 17 -0.691 6.665 0.513 1.00 0.00 O ATOM 238 CB GLU A 17 -3.085 5.350 -1.558 1.00 0.00 C ATOM 239 CG GLU A 17 -3.561 4.490 -0.370 1.00 0.00 C ATOM 240 CD GLU A 17 -3.880 5.268 0.884 1.00 0.00 C ATOM 241 OE1 GLU A 17 -4.960 5.898 0.936 1.00 0.00 O ATOM 242 OE2 GLU A 17 -3.081 5.240 1.849 1.00 0.00 O ATOM 0 HA GLU A 17 -1.509 6.388 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.761 6.200 -1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.192 4.757 -2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.449 3.936 -0.673 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.790 3.755 -0.139 1.00 0.00 H new ATOM 249 N ALA A 18 -1.882 8.071 -0.726 1.00 0.00 N ATOM 250 CA ALA A 18 -1.685 9.322 0.070 1.00 0.00 C ATOM 251 C ALA A 18 -0.195 9.698 0.209 1.00 0.00 C ATOM 252 O ALA A 18 0.153 10.660 0.884 1.00 0.00 O ATOM 253 CB ALA A 18 -2.339 9.237 1.444 1.00 0.00 C ATOM 0 H ALA A 18 -2.469 8.225 -1.546 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.180 10.114 -0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.170 10.168 1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.411 9.075 1.328 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.905 8.408 2.003 1.00 0.00 H new ATOM 259 N VAL A 19 0.652 8.963 -0.464 1.00 0.00 N ATOM 260 CA VAL A 19 2.044 9.262 -0.557 1.00 0.00 C ATOM 261 C VAL A 19 2.318 9.740 -1.982 1.00 0.00 C ATOM 262 O VAL A 19 3.257 10.487 -2.245 1.00 0.00 O ATOM 263 CB VAL A 19 2.907 8.020 -0.206 1.00 0.00 C ATOM 264 CG1 VAL A 19 2.676 6.890 -1.185 1.00 0.00 C ATOM 265 CG2 VAL A 19 4.381 8.377 -0.115 1.00 0.00 C ATOM 0 H VAL A 19 0.379 8.122 -0.972 1.00 0.00 H new ATOM 0 HA VAL A 19 2.312 10.039 0.159 1.00 0.00 H new ATOM 0 HB VAL A 19 2.591 7.672 0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.296 6.037 -0.909 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.626 6.598 -1.162 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.939 7.220 -2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 19 4.957 7.485 0.132 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.719 8.773 -1.072 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.526 9.129 0.661 1.00 0.00 H new ATOM 275 N ARG A 20 1.414 9.352 -2.884 1.00 0.00 N ATOM 276 CA ARG A 20 1.497 9.691 -4.294 1.00 0.00 C ATOM 277 C ARG A 20 1.380 11.182 -4.537 1.00 0.00 C ATOM 278 O ARG A 20 1.934 11.689 -5.477 1.00 0.00 O ATOM 279 CB ARG A 20 0.465 8.901 -5.113 1.00 0.00 C ATOM 280 CG ARG A 20 0.849 7.452 -5.381 1.00 0.00 C ATOM 281 CD ARG A 20 2.156 7.358 -6.168 1.00 0.00 C ATOM 282 NE ARG A 20 2.078 8.045 -7.468 1.00 0.00 N ATOM 283 CZ ARG A 20 3.042 8.823 -7.984 1.00 0.00 C ATOM 284 NH1 ARG A 20 4.157 9.043 -7.303 1.00 0.00 N ATOM 285 NH2 ARG A 20 2.882 9.371 -9.173 1.00 0.00 N ATOM 0 H ARG A 20 0.598 8.788 -2.647 1.00 0.00 H new ATOM 0 HA ARG A 20 2.490 9.400 -4.636 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.489 8.920 -4.587 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.313 9.406 -6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.953 6.921 -4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.051 6.959 -5.937 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.964 7.792 -5.579 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.406 6.309 -6.329 1.00 0.00 H new ATOM 0 HE ARG A 20 1.228 7.920 -8.017 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.285 8.620 -6.383 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.888 9.635 -7.698 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.025 9.204 -9.701 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.615 9.962 -9.565 1.00 0.00 H new ATOM 299 N CYS A 21 0.650 11.868 -3.693 1.00 0.00 N ATOM 300 CA CYS A 21 0.543 13.300 -3.813 1.00 0.00 C ATOM 301 C CYS A 21 1.365 13.962 -2.728 1.00 0.00 C ATOM 302 O CYS A 21 1.581 15.131 -2.754 1.00 0.00 O ATOM 303 CB CYS A 21 -0.915 13.753 -3.726 1.00 0.00 C ATOM 304 SG CYS A 21 -1.193 15.530 -4.105 1.00 0.00 S ATOM 0 H CYS A 21 0.124 11.461 -2.920 1.00 0.00 H new ATOM 0 HA CYS A 21 0.926 13.596 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.509 13.152 -4.414 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.285 13.548 -2.722 1.00 0.00 H new ATOM 309 N PHE A 22 1.866 13.168 -1.807 1.00 0.00 N ATOM 310 CA PHE A 22 2.562 13.672 -0.627 1.00 0.00 C ATOM 311 C PHE A 22 3.870 14.327 -1.026 1.00 0.00 C ATOM 312 O PHE A 22 4.119 15.491 -0.719 1.00 0.00 O ATOM 313 CB PHE A 22 2.818 12.505 0.323 1.00 0.00 C ATOM 314 CG PHE A 22 3.350 12.857 1.674 1.00 0.00 C ATOM 315 CD1 PHE A 22 4.708 12.990 1.895 1.00 0.00 C ATOM 316 CD2 PHE A 22 2.485 13.031 2.731 1.00 0.00 C ATOM 317 CE1 PHE A 22 5.195 13.298 3.143 1.00 0.00 C ATOM 318 CE2 PHE A 22 2.955 13.335 3.983 1.00 0.00 C ATOM 319 CZ PHE A 22 4.317 13.472 4.197 1.00 0.00 C ATOM 0 H PHE A 22 1.806 12.151 -1.849 1.00 0.00 H new ATOM 0 HA PHE A 22 1.949 14.423 -0.129 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.884 11.959 0.455 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.521 11.823 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.397 12.850 1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.422 12.927 2.572 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.258 13.404 3.300 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.264 13.468 4.802 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.691 13.713 5.181 1.00 0.00 H new ATOM 329 N ILE A 23 4.674 13.584 -1.757 1.00 0.00 N ATOM 330 CA ILE A 23 5.975 14.059 -2.190 1.00 0.00 C ATOM 331 C ILE A 23 5.789 15.183 -3.220 1.00 0.00 C ATOM 332 O ILE A 23 6.562 16.126 -3.286 1.00 0.00 O ATOM 333 CB ILE A 23 6.801 12.894 -2.814 1.00 0.00 C ATOM 334 CG1 ILE A 23 6.881 11.687 -1.848 1.00 0.00 C ATOM 335 CG2 ILE A 23 8.201 13.364 -3.173 1.00 0.00 C ATOM 336 CD1 ILE A 23 7.603 11.964 -0.535 1.00 0.00 C ATOM 0 H ILE A 23 4.448 12.639 -2.067 1.00 0.00 H new ATOM 0 HA ILE A 23 6.520 14.442 -1.327 1.00 0.00 H new ATOM 0 HB ILE A 23 6.291 12.575 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.868 11.351 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 23 7.385 10.865 -2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.762 12.537 -3.607 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.138 14.178 -3.895 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.709 13.715 -2.274 1.00 0.00 H new ATOM 0 HD11 ILE A 23 7.608 11.061 0.075 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.629 12.269 -0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.089 12.761 0.002 1.00 0.00 H new ATOM 348 N GLU A 24 4.707 15.097 -3.954 1.00 0.00 N ATOM 349 CA GLU A 24 4.397 16.047 -5.005 1.00 0.00 C ATOM 350 C GLU A 24 3.896 17.355 -4.399 1.00 0.00 C ATOM 351 O GLU A 24 4.218 18.449 -4.866 1.00 0.00 O ATOM 352 CB GLU A 24 3.348 15.452 -5.919 1.00 0.00 C ATOM 353 CG GLU A 24 3.671 14.053 -6.378 1.00 0.00 C ATOM 354 CD GLU A 24 5.038 13.940 -7.029 1.00 0.00 C ATOM 355 OE1 GLU A 24 5.168 14.273 -8.230 1.00 0.00 O ATOM 356 OE2 GLU A 24 5.992 13.492 -6.367 1.00 0.00 O ATOM 0 H GLU A 24 4.009 14.362 -3.842 1.00 0.00 H new ATOM 0 HA GLU A 24 5.297 16.260 -5.582 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.389 15.443 -5.401 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.232 16.094 -6.792 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.625 13.377 -5.524 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.910 13.725 -7.086 1.00 0.00 H new ATOM 363 N CYS A 25 3.129 17.219 -3.349 1.00 0.00 N ATOM 364 CA CYS A 25 2.607 18.344 -2.572 1.00 0.00 C ATOM 365 C CYS A 25 3.738 19.095 -1.921 1.00 0.00 C ATOM 366 O CYS A 25 3.675 20.319 -1.730 1.00 0.00 O ATOM 367 CB CYS A 25 1.630 17.836 -1.507 1.00 0.00 C ATOM 368 SG CYS A 25 1.137 19.053 -0.249 1.00 0.00 S ATOM 0 H CYS A 25 2.836 16.310 -2.992 1.00 0.00 H new ATOM 0 HA CYS A 25 2.078 19.021 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.732 17.473 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.082 16.982 -1.003 1.00 0.00 H new ATOM 373 N LEU A 26 4.793 18.368 -1.632 1.00 0.00 N ATOM 374 CA LEU A 26 5.967 18.915 -1.015 1.00 0.00 C ATOM 375 C LEU A 26 6.785 19.727 -2.041 1.00 0.00 C ATOM 376 O LEU A 26 7.783 20.367 -1.691 1.00 0.00 O ATOM 377 CB LEU A 26 6.793 17.771 -0.414 1.00 0.00 C ATOM 378 CG LEU A 26 8.009 18.150 0.427 1.00 0.00 C ATOM 379 CD1 LEU A 26 7.602 19.034 1.593 1.00 0.00 C ATOM 380 CD2 LEU A 26 8.707 16.901 0.930 1.00 0.00 C ATOM 0 H LEU A 26 4.855 17.368 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 26 5.682 19.599 -0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.130 17.166 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.134 17.136 -1.232 1.00 0.00 H new ATOM 0 HG LEU A 26 8.701 18.711 -0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.484 19.292 2.179 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.138 19.945 1.214 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.891 18.500 2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 26 9.573 17.184 1.529 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.017 16.320 1.542 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.034 16.300 0.081 1.00 0.00 H new ATOM 392 N LYS A 27 6.359 19.691 -3.307 1.00 0.00 N ATOM 393 CA LYS A 27 7.004 20.455 -4.342 1.00 0.00 C ATOM 394 C LYS A 27 6.087 20.963 -5.482 1.00 0.00 C ATOM 395 O LYS A 27 6.084 20.442 -6.597 1.00 0.00 O ATOM 396 CB LYS A 27 8.359 19.852 -4.825 1.00 0.00 C ATOM 397 CG LYS A 27 8.412 18.326 -5.034 1.00 0.00 C ATOM 398 CD LYS A 27 7.555 17.840 -6.190 1.00 0.00 C ATOM 399 CE LYS A 27 7.645 16.331 -6.373 1.00 0.00 C ATOM 400 NZ LYS A 27 9.004 15.881 -6.699 1.00 0.00 N ATOM 0 H LYS A 27 5.566 19.134 -3.626 1.00 0.00 H new ATOM 0 HA LYS A 27 7.273 21.379 -3.830 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.627 20.332 -5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 27 9.127 20.121 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 27 9.446 18.027 -5.208 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.087 17.831 -4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.517 18.123 -6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.870 18.336 -7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.312 15.838 -5.460 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.964 16.024 -7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.976 14.889 -7.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.392 16.473 -7.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.608 15.962 -5.856 1.00 0.00 H new ATOM 414 N GLY A 28 5.256 21.930 -5.160 1.00 0.00 N ATOM 415 CA GLY A 28 4.527 22.651 -6.191 1.00 0.00 C ATOM 416 C GLY A 28 3.064 22.305 -6.416 1.00 0.00 C ATOM 417 O GLY A 28 2.318 23.165 -6.888 1.00 0.00 O ATOM 0 H GLY A 28 5.067 22.236 -4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.585 23.714 -5.957 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.052 22.503 -7.135 1.00 0.00 H new ATOM 421 N ILE A 29 2.615 21.110 -6.100 1.00 0.00 N ATOM 422 CA ILE A 29 1.290 20.762 -6.459 1.00 0.00 C ATOM 423 C ILE A 29 0.417 20.540 -5.253 1.00 0.00 C ATOM 424 O ILE A 29 0.669 19.719 -4.384 1.00 0.00 O ATOM 425 CB ILE A 29 1.164 19.630 -7.567 1.00 0.00 C ATOM 426 CG1 ILE A 29 1.605 18.237 -7.104 1.00 0.00 C ATOM 427 CG2 ILE A 29 1.919 20.015 -8.827 1.00 0.00 C ATOM 428 CD1 ILE A 29 0.531 17.478 -6.349 1.00 0.00 C ATOM 0 H ILE A 29 3.145 20.391 -5.608 1.00 0.00 H new ATOM 0 HA ILE A 29 0.895 21.640 -6.970 1.00 0.00 H new ATOM 0 HB ILE A 29 0.097 19.559 -7.776 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.907 17.653 -7.974 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.483 18.337 -6.466 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.816 19.223 -9.569 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.510 20.943 -9.227 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.974 20.156 -8.590 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.915 16.502 -6.053 1.00 0.00 H new ATOM 0 HD12 ILE A 29 0.245 18.040 -5.460 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.340 17.346 -6.990 1.00 0.00 H new ATOM 440 N GLY A 30 -0.495 21.366 -5.171 1.00 0.00 N ATOM 441 CA GLY A 30 -1.530 21.298 -4.174 1.00 0.00 C ATOM 442 C GLY A 30 -2.786 20.646 -4.723 1.00 0.00 C ATOM 443 O GLY A 30 -3.524 21.271 -5.500 1.00 0.00 O ATOM 0 H GLY A 30 -0.586 22.161 -5.803 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.172 20.733 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.764 22.302 -3.821 1.00 0.00 H new ATOM 447 N HIS A 31 -2.994 19.382 -4.358 1.00 0.00 N ATOM 448 CA HIS A 31 -4.174 18.576 -4.746 1.00 0.00 C ATOM 449 C HIS A 31 -4.210 18.258 -6.244 1.00 0.00 C ATOM 450 O HIS A 31 -4.766 19.009 -7.053 1.00 0.00 O ATOM 451 CB HIS A 31 -5.512 19.217 -4.287 1.00 0.00 C ATOM 452 CG HIS A 31 -6.734 18.368 -4.512 1.00 0.00 C ATOM 453 ND1 HIS A 31 -7.711 18.655 -5.439 1.00 0.00 N ATOM 454 CD2 HIS A 31 -7.134 17.232 -3.891 1.00 0.00 C ATOM 455 CE1 HIS A 31 -8.649 17.708 -5.363 1.00 0.00 C ATOM 456 NE2 HIS A 31 -8.345 16.814 -4.432 1.00 0.00 N ATOM 0 H HIS A 31 -2.337 18.868 -3.770 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.063 17.630 -4.216 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -5.440 19.450 -3.225 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.643 20.163 -4.812 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.597 16.730 -3.100 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -9.537 17.675 -5.977 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.887 15.991 -4.168 1.00 0.00 H new ATOM 464 N LYS A 32 -3.580 17.172 -6.609 1.00 0.00 N ATOM 465 CA LYS A 32 -3.611 16.688 -7.989 1.00 0.00 C ATOM 466 C LYS A 32 -4.247 15.288 -8.006 1.00 0.00 C ATOM 467 O LYS A 32 -4.460 14.682 -9.052 1.00 0.00 O ATOM 468 CB LYS A 32 -2.175 16.632 -8.546 1.00 0.00 C ATOM 469 CG LYS A 32 -2.056 16.202 -10.000 1.00 0.00 C ATOM 470 CD LYS A 32 -0.609 16.016 -10.406 1.00 0.00 C ATOM 471 CE LYS A 32 -0.504 15.533 -11.842 1.00 0.00 C ATOM 472 NZ LYS A 32 0.894 15.289 -12.246 1.00 0.00 N ATOM 0 H LYS A 32 -3.031 16.593 -5.973 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.200 17.361 -8.613 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -1.723 17.618 -8.438 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.592 15.945 -7.933 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.600 15.270 -10.151 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.522 16.950 -10.641 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.073 16.958 -10.296 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.131 15.297 -9.741 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.080 14.615 -11.958 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.949 16.274 -12.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.918 14.961 -13.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.439 16.171 -12.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.312 14.563 -11.630 1.00 0.00 H new ATOM 486 N TYR A 33 -4.566 14.803 -6.826 1.00 0.00 N ATOM 487 CA TYR A 33 -5.070 13.459 -6.646 1.00 0.00 C ATOM 488 C TYR A 33 -6.255 13.512 -5.693 1.00 0.00 C ATOM 489 O TYR A 33 -6.251 14.322 -4.776 1.00 0.00 O ATOM 490 CB TYR A 33 -3.978 12.559 -6.027 1.00 0.00 C ATOM 491 CG TYR A 33 -2.701 12.387 -6.840 1.00 0.00 C ATOM 492 CD1 TYR A 33 -1.728 13.374 -6.856 1.00 0.00 C ATOM 493 CD2 TYR A 33 -2.453 11.228 -7.551 1.00 0.00 C ATOM 494 CE1 TYR A 33 -0.557 13.223 -7.544 1.00 0.00 C ATOM 495 CE2 TYR A 33 -1.279 11.065 -8.256 1.00 0.00 C ATOM 496 CZ TYR A 33 -0.333 12.067 -8.246 1.00 0.00 C ATOM 497 OH TYR A 33 0.840 11.902 -8.926 1.00 0.00 O ATOM 0 H TYR A 33 -4.482 15.333 -5.959 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.366 13.051 -7.612 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.710 12.968 -5.053 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.407 11.572 -5.852 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.900 14.289 -6.309 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.190 10.438 -7.555 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.185 14.007 -7.535 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.102 10.157 -8.813 1.00 0.00 H new ATOM 0 HH TYR A 33 0.841 11.028 -9.370 1.00 0.00 H new ATOM 507 N PRO A 34 -7.251 12.639 -5.867 1.00 0.00 N ATOM 508 CA PRO A 34 -8.473 12.608 -5.021 1.00 0.00 C ATOM 509 C PRO A 34 -8.173 12.414 -3.513 1.00 0.00 C ATOM 510 O PRO A 34 -8.829 12.993 -2.642 1.00 0.00 O ATOM 511 CB PRO A 34 -9.236 11.390 -5.565 1.00 0.00 C ATOM 512 CG PRO A 34 -8.237 10.611 -6.352 1.00 0.00 C ATOM 513 CD PRO A 34 -7.303 11.615 -6.923 1.00 0.00 C ATOM 0 HA PRO A 34 -9.018 13.550 -5.074 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.649 10.791 -4.753 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -10.073 11.699 -6.191 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.707 9.900 -5.718 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.722 10.035 -7.140 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.320 11.188 -7.122 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -7.671 12.022 -7.865 1.00 0.00 H new ATOM 521 N PHE A 35 -7.172 11.624 -3.233 1.00 0.00 N ATOM 522 CA PHE A 35 -6.754 11.290 -1.868 1.00 0.00 C ATOM 523 C PHE A 35 -5.610 12.191 -1.410 1.00 0.00 C ATOM 524 O PHE A 35 -4.880 11.881 -0.468 1.00 0.00 O ATOM 525 CB PHE A 35 -6.332 9.816 -1.822 1.00 0.00 C ATOM 526 CG PHE A 35 -5.429 9.434 -2.959 1.00 0.00 C ATOM 527 CD1 PHE A 35 -4.070 9.659 -2.901 1.00 0.00 C ATOM 528 CD2 PHE A 35 -5.965 8.890 -4.104 1.00 0.00 C ATOM 529 CE1 PHE A 35 -3.262 9.337 -3.963 1.00 0.00 C ATOM 530 CE2 PHE A 35 -5.176 8.573 -5.169 1.00 0.00 C ATOM 531 CZ PHE A 35 -3.816 8.792 -5.108 1.00 0.00 C ATOM 0 H PHE A 35 -6.602 11.177 -3.952 1.00 0.00 H new ATOM 0 HA PHE A 35 -7.590 11.452 -1.188 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -5.824 9.617 -0.878 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.222 9.187 -1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.637 10.093 -2.012 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.029 8.711 -4.159 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.197 9.508 -3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.616 8.150 -6.060 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.187 8.540 -5.949 1.00 0.00 H new ATOM 541 N CYS A 36 -5.454 13.289 -2.083 1.00 0.00 N ATOM 542 CA CYS A 36 -4.418 14.222 -1.756 1.00 0.00 C ATOM 543 C CYS A 36 -4.930 15.241 -0.775 1.00 0.00 C ATOM 544 O CYS A 36 -5.589 16.226 -1.138 1.00 0.00 O ATOM 545 CB CYS A 36 -3.866 14.871 -3.010 1.00 0.00 C ATOM 546 SG CYS A 36 -2.573 16.106 -2.756 1.00 0.00 S ATOM 0 H CYS A 36 -6.039 13.564 -2.872 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.595 13.688 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.471 14.088 -3.657 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.691 15.342 -3.545 1.00 0.00 H new ATOM 551 N HIS A 37 -4.662 14.981 0.467 1.00 0.00 N ATOM 552 CA HIS A 37 -5.135 15.810 1.543 1.00 0.00 C ATOM 553 C HIS A 37 -4.091 16.832 1.923 1.00 0.00 C ATOM 554 O HIS A 37 -4.397 17.814 2.587 1.00 0.00 O ATOM 555 CB HIS A 37 -5.501 14.941 2.753 1.00 0.00 C ATOM 556 CG HIS A 37 -6.490 13.862 2.431 1.00 0.00 C ATOM 557 ND1 HIS A 37 -6.267 12.523 2.655 1.00 0.00 N ATOM 558 CD2 HIS A 37 -7.723 13.948 1.886 1.00 0.00 C ATOM 559 CE1 HIS A 37 -7.337 11.848 2.251 1.00 0.00 C ATOM 560 NE2 HIS A 37 -8.262 12.671 1.775 1.00 0.00 N ATOM 0 H HIS A 37 -4.105 14.182 0.770 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.027 16.341 1.210 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.595 14.486 3.152 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -5.910 15.577 3.538 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -8.212 14.863 1.585 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -7.440 10.774 2.303 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -9.178 12.419 1.404 1.00 0.00 H new ATOM 568 N CYS A 38 -2.863 16.591 1.495 1.00 0.00 N ATOM 569 CA CYS A 38 -1.742 17.482 1.761 1.00 0.00 C ATOM 570 C CYS A 38 -2.004 18.852 1.167 1.00 0.00 C ATOM 571 O CYS A 38 -1.980 19.027 -0.050 1.00 0.00 O ATOM 572 CB CYS A 38 -0.450 16.900 1.187 1.00 0.00 C ATOM 573 SG CYS A 38 1.028 17.939 1.444 1.00 0.00 S ATOM 0 H CYS A 38 -2.612 15.766 0.949 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.631 17.583 2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.275 15.923 1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.583 16.738 0.117 1.00 0.00 H new