USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 115:sc= 1.15 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 38 HIS : no HD1:sc= 0.774 K(o=0.77,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.909 -4.726 1.753 1.00 0.00 N ATOM 23 CA PRO A 12 -10.135 -6.161 1.585 1.00 0.00 C ATOM 24 C PRO A 12 -8.878 -6.985 1.932 1.00 0.00 C ATOM 25 O PRO A 12 -7.770 -6.436 1.962 1.00 0.00 O ATOM 26 CB PRO A 12 -10.549 -6.368 0.122 1.00 0.00 C ATOM 27 CG PRO A 12 -10.895 -4.967 -0.381 1.00 0.00 C ATOM 28 CD PRO A 12 -10.012 -4.058 0.470 1.00 0.00 C ATOM 0 HA PRO A 12 -10.912 -6.508 2.266 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.741 -6.810 -0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.403 -7.040 0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.679 -4.857 -1.444 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.953 -4.741 -0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.030 -3.924 0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.453 -3.067 0.576 1.00 0.00 H new ATOM 36 N PRO A 13 -9.003 -8.303 2.177 1.00 0.00 N ATOM 37 CA PRO A 13 -7.855 -9.171 2.409 1.00 0.00 C ATOM 38 C PRO A 13 -6.789 -9.095 1.321 1.00 0.00 C ATOM 39 O PRO A 13 -7.064 -8.978 0.122 1.00 0.00 O ATOM 40 CB PRO A 13 -8.419 -10.587 2.557 1.00 0.00 C ATOM 41 CG PRO A 13 -9.819 -10.324 3.101 1.00 0.00 C ATOM 42 CD PRO A 13 -10.236 -9.045 2.373 1.00 0.00 C ATOM 0 HA PRO A 13 -7.327 -8.848 3.306 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.446 -11.116 1.604 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.824 -11.192 3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.497 -11.150 2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.813 -10.189 4.183 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.715 -9.272 1.421 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.952 -8.472 2.962 1.00 0.00 H new ATOM 50 N GLY A 14 -5.548 -9.143 1.792 1.00 0.00 N ATOM 51 CA GLY A 14 -4.346 -8.992 0.982 1.00 0.00 C ATOM 52 C GLY A 14 -4.200 -7.629 0.296 1.00 0.00 C ATOM 53 O GLY A 14 -3.492 -7.549 -0.704 1.00 0.00 O ATOM 0 H GLY A 14 -5.345 -9.293 2.780 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.475 -9.159 1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.339 -9.770 0.218 1.00 0.00 H new ATOM 57 N GLN A 15 -4.834 -6.561 0.802 1.00 0.00 N ATOM 58 CA GLN A 15 -4.706 -5.181 0.337 1.00 0.00 C ATOM 59 C GLN A 15 -4.433 -4.245 1.522 1.00 0.00 C ATOM 60 O GLN A 15 -5.074 -4.333 2.572 1.00 0.00 O ATOM 61 CB GLN A 15 -5.945 -4.745 -0.459 1.00 0.00 C ATOM 62 CG GLN A 15 -5.785 -5.121 -1.940 1.00 0.00 C ATOM 63 CD GLN A 15 -7.115 -5.373 -2.621 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.609 -4.594 -3.425 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.722 -6.502 -2.337 1.00 0.00 N ATOM 0 H GLN A 15 -5.481 -6.646 1.586 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.855 -5.121 -0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.835 -5.222 -0.050 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.087 -3.669 -0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.260 -4.320 -2.460 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.164 -6.014 -2.020 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.308 -7.149 -1.666 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.608 -6.732 -2.787 1.00 0.00 H new ATOM 74 N PHE A 16 -3.466 -3.352 1.343 1.00 0.00 N ATOM 75 CA PHE A 16 -3.110 -2.265 2.282 1.00 0.00 C ATOM 76 C PHE A 16 -3.077 -0.884 1.595 1.00 0.00 C ATOM 77 O PHE A 16 -2.989 -0.805 0.370 1.00 0.00 O ATOM 78 CB PHE A 16 -1.755 -2.577 2.952 1.00 0.00 C ATOM 79 CG PHE A 16 -0.551 -2.231 2.096 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.248 -3.023 0.982 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.220 -1.081 2.354 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.796 -2.672 0.119 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.251 -0.706 1.472 1.00 0.00 C ATOM 84 CZ PHE A 16 1.536 -1.506 0.349 1.00 0.00 C ATOM 0 H PHE A 16 -2.878 -3.355 0.510 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.888 -2.216 3.044 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.690 -2.028 3.891 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.719 -3.638 3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.826 -3.914 0.787 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.019 -0.485 3.232 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.031 -3.302 -0.726 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.821 0.192 1.656 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.323 -1.221 -0.333 1.00 0.00 H new ATOM 94 N ARG A 17 -3.103 0.217 2.363 1.00 0.00 N ATOM 95 CA ARG A 17 -2.900 1.589 1.851 1.00 0.00 C ATOM 96 C ARG A 17 -1.505 2.140 2.150 1.00 0.00 C ATOM 97 O ARG A 17 -0.923 1.872 3.200 1.00 0.00 O ATOM 98 CB ARG A 17 -4.009 2.534 2.333 1.00 0.00 C ATOM 99 CG ARG A 17 -4.072 2.769 3.855 1.00 0.00 C ATOM 100 CD ARG A 17 -5.206 3.732 4.252 1.00 0.00 C ATOM 101 NE ARG A 17 -6.539 3.258 3.825 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.257 2.267 4.317 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.906 1.590 5.369 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.375 1.929 3.751 1.00 0.00 N ATOM 0 H ARG A 17 -3.267 0.183 3.369 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.966 1.528 0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.880 3.498 1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.969 2.135 2.005 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.215 1.815 4.362 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.119 3.173 4.198 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.202 3.863 5.334 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.016 4.711 3.811 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.960 3.765 3.046 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.038 1.816 5.855 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.498 0.832 5.709 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.700 2.430 2.924 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.929 1.162 4.133 1.00 0.00 H new ATOM 118 N CYS A 18 -0.993 2.925 1.206 1.00 0.00 N ATOM 119 CA CYS A 18 0.383 3.418 1.175 1.00 0.00 C ATOM 120 C CYS A 18 0.596 4.718 1.963 1.00 0.00 C ATOM 121 O CYS A 18 0.947 4.705 3.145 1.00 0.00 O ATOM 122 CB CYS A 18 0.784 3.573 -0.297 1.00 0.00 C ATOM 123 SG CYS A 18 1.415 2.056 -1.021 1.00 0.00 S ATOM 0 H CYS A 18 -1.545 3.248 0.411 1.00 0.00 H new ATOM 0 HA CYS A 18 1.024 2.694 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.081 3.909 -0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.543 4.351 -0.380 1.00 0.00 H new ATOM 128 N SER A 19 0.418 5.842 1.271 1.00 0.00 N ATOM 129 CA SER A 19 0.962 7.167 1.634 1.00 0.00 C ATOM 130 C SER A 19 -0.115 8.192 1.982 1.00 0.00 C ATOM 131 O SER A 19 0.032 9.404 1.807 1.00 0.00 O ATOM 132 CB SER A 19 1.950 7.659 0.566 1.00 0.00 C ATOM 133 OG SER A 19 2.993 6.715 0.393 1.00 0.00 O ATOM 0 H SER A 19 -0.128 5.865 0.409 1.00 0.00 H new ATOM 0 HA SER A 19 1.521 7.044 2.561 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.429 7.813 -0.379 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.366 8.622 0.861 1.00 0.00 H new ATOM 0 HG SER A 19 2.947 6.338 -0.511 1.00 0.00 H new ATOM 139 N GLU A 20 -1.202 7.665 2.527 1.00 0.00 N ATOM 140 CA GLU A 20 -2.342 8.375 3.107 1.00 0.00 C ATOM 141 C GLU A 20 -2.803 7.671 4.408 1.00 0.00 C ATOM 142 O GLU A 20 -3.072 6.464 4.379 1.00 0.00 O ATOM 143 CB GLU A 20 -3.444 8.457 2.045 1.00 0.00 C ATOM 144 CG GLU A 20 -4.646 9.300 2.493 1.00 0.00 C ATOM 145 CD GLU A 20 -5.598 9.608 1.318 1.00 0.00 C ATOM 146 OE1 GLU A 20 -6.026 8.672 0.599 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.920 10.802 1.096 1.00 0.00 O ATOM 0 H GLU A 20 -1.323 6.654 2.581 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.070 9.391 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.029 8.882 1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.783 7.450 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.191 8.770 3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.293 10.234 2.929 1.00 0.00 H new ATOM 154 N PRO A 21 -2.846 8.373 5.562 1.00 0.00 N ATOM 155 CA PRO A 21 -3.156 7.784 6.872 1.00 0.00 C ATOM 156 C PRO A 21 -4.639 7.387 7.034 1.00 0.00 C ATOM 157 O PRO A 21 -5.487 7.809 6.238 1.00 0.00 O ATOM 158 CB PRO A 21 -2.753 8.868 7.885 1.00 0.00 C ATOM 159 CG PRO A 21 -2.970 10.170 7.122 1.00 0.00 C ATOM 160 CD PRO A 21 -2.543 9.790 5.708 1.00 0.00 C ATOM 0 HA PRO A 21 -2.618 6.847 7.013 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.366 8.824 8.785 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.716 8.756 8.200 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.010 10.496 7.160 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.366 10.983 7.525 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.080 10.382 4.966 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.480 9.979 5.558 1.00 0.00 H new ATOM 224 N GLU A 27 -8.044 4.630 -1.256 1.00 0.00 N ATOM 225 CA GLU A 27 -7.912 3.317 -1.870 1.00 0.00 C ATOM 226 C GLU A 27 -6.484 2.790 -1.697 1.00 0.00 C ATOM 227 O GLU A 27 -5.545 3.494 -1.310 1.00 0.00 O ATOM 228 CB GLU A 27 -8.352 3.362 -3.348 1.00 0.00 C ATOM 229 CG GLU A 27 -7.467 4.242 -4.245 1.00 0.00 C ATOM 230 CD GLU A 27 -8.023 4.293 -5.681 1.00 0.00 C ATOM 231 OE1 GLU A 27 -7.708 3.388 -6.494 1.00 0.00 O ATOM 232 OE2 GLU A 27 -8.776 5.241 -6.016 1.00 0.00 O ATOM 0 HA GLU A 27 -8.576 2.616 -1.365 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.356 2.347 -3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.378 3.728 -3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.414 5.250 -3.835 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -6.450 3.850 -4.258 1.00 0.00 H new ATOM 239 N CYS A 28 -6.373 1.499 -1.949 1.00 0.00 N ATOM 240 CA CYS A 28 -5.334 0.601 -1.500 1.00 0.00 C ATOM 241 C CYS A 28 -4.587 -0.046 -2.681 1.00 0.00 C ATOM 242 O CYS A 28 -4.860 0.232 -3.854 1.00 0.00 O ATOM 243 CB CYS A 28 -6.077 -0.442 -0.666 1.00 0.00 C ATOM 244 SG CYS A 28 -7.059 0.200 0.716 1.00 0.00 S ATOM 0 H CYS A 28 -7.066 1.015 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.562 1.117 -0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.738 -1.003 -1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.348 -1.149 -0.270 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.635 -0.788 1.334 1.00 0.00 H new ATOM 249 N TYR A 29 -3.663 -0.949 -2.364 1.00 0.00 N ATOM 250 CA TYR A 29 -2.864 -1.738 -3.301 1.00 0.00 C ATOM 251 C TYR A 29 -2.659 -3.147 -2.720 1.00 0.00 C ATOM 252 O TYR A 29 -2.748 -3.314 -1.497 1.00 0.00 O ATOM 253 CB TYR A 29 -1.506 -1.039 -3.534 1.00 0.00 C ATOM 254 CG TYR A 29 -1.556 0.394 -4.049 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.691 0.670 -5.426 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.440 1.465 -3.136 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.745 2.002 -5.881 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.500 2.798 -3.586 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.657 3.071 -4.963 1.00 0.00 C ATOM 260 OH TYR A 29 -1.717 4.355 -5.413 1.00 0.00 O ATOM 0 H TYR A 29 -3.438 -1.163 -1.392 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.378 -1.822 -4.258 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.954 -1.044 -2.594 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.933 -1.636 -4.243 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.753 -0.143 -6.134 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.304 1.260 -2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.854 2.206 -6.936 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.426 3.611 -2.879 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.643 4.971 -4.655 1.00 0.00 H new ATOM 270 N PRO A 30 -2.406 -4.184 -3.543 1.00 0.00 N ATOM 271 CA PRO A 30 -2.152 -5.526 -3.024 1.00 0.00 C ATOM 272 C PRO A 30 -0.939 -5.558 -2.092 1.00 0.00 C ATOM 273 O PRO A 30 0.043 -4.862 -2.318 1.00 0.00 O ATOM 274 CB PRO A 30 -1.907 -6.414 -4.244 1.00 0.00 C ATOM 275 CG PRO A 30 -2.496 -5.626 -5.415 1.00 0.00 C ATOM 276 CD PRO A 30 -2.294 -4.172 -4.995 1.00 0.00 C ATOM 0 HA PRO A 30 -3.000 -5.871 -2.432 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.844 -6.605 -4.389 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.393 -7.383 -4.133 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.982 -5.850 -6.350 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.550 -5.858 -5.567 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.320 -3.800 -5.313 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.045 -3.523 -5.444 1.00 0.00 H new ATOM 284 N GLN A 31 -0.944 -6.450 -1.109 1.00 0.00 N ATOM 285 CA GLN A 31 0.238 -6.792 -0.305 1.00 0.00 C ATOM 286 C GLN A 31 1.223 -7.703 -1.062 1.00 0.00 C ATOM 287 O GLN A 31 2.311 -8.007 -0.577 1.00 0.00 O ATOM 288 CB GLN A 31 -0.198 -7.450 1.018 1.00 0.00 C ATOM 289 CG GLN A 31 -1.012 -6.514 1.929 1.00 0.00 C ATOM 290 CD GLN A 31 -1.546 -7.214 3.182 1.00 0.00 C ATOM 291 OE1 GLN A 31 -0.940 -8.119 3.744 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.704 -6.826 3.677 1.00 0.00 N ATOM 0 H GLN A 31 -1.780 -6.968 -0.838 1.00 0.00 H new ATOM 0 HA GLN A 31 0.767 -5.863 -0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.793 -8.336 0.795 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.688 -7.788 1.556 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.387 -5.673 2.228 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.849 -6.104 1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.226 -6.075 3.226 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.079 -7.277 4.512 1.00 0.00 H new ATOM 301 N ASP A 32 0.888 -8.084 -2.294 1.00 0.00 N ATOM 302 CA ASP A 32 1.857 -8.503 -3.305 1.00 0.00 C ATOM 303 C ASP A 32 2.827 -7.371 -3.657 1.00 0.00 C ATOM 304 O ASP A 32 4.022 -7.574 -3.862 1.00 0.00 O ATOM 305 CB ASP A 32 1.080 -8.936 -4.550 1.00 0.00 C ATOM 306 CG ASP A 32 1.917 -9.821 -5.486 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.300 -10.945 -5.077 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.168 -9.410 -6.644 1.00 0.00 O ATOM 0 H ASP A 32 -0.077 -8.111 -2.622 1.00 0.00 H new ATOM 0 HA ASP A 32 2.454 -9.327 -2.914 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.185 -9.479 -4.246 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.747 -8.051 -5.093 1.00 0.00 H new ATOM 313 N TRP A 33 2.283 -6.156 -3.642 1.00 0.00 N ATOM 314 CA TRP A 33 2.953 -4.867 -3.731 1.00 0.00 C ATOM 315 C TRP A 33 3.292 -4.304 -2.352 1.00 0.00 C ATOM 316 O TRP A 33 3.149 -3.117 -2.078 1.00 0.00 O ATOM 317 CB TRP A 33 2.160 -3.865 -4.574 1.00 0.00 C ATOM 318 CG TRP A 33 1.661 -4.240 -5.945 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.730 -5.451 -6.548 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.956 -3.376 -6.889 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.072 -5.411 -7.763 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.553 -4.161 -8.011 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.605 -2.007 -6.907 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.205 -3.635 -9.067 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.135 -1.463 -7.974 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.561 -2.276 -9.039 1.00 0.00 C ATOM 0 H TRP A 33 1.273 -6.042 -3.560 1.00 0.00 H new ATOM 0 HA TRP A 33 3.898 -5.039 -4.247 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.291 -3.568 -3.986 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.784 -2.979 -4.691 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.226 -6.319 -6.140 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.983 -6.207 -8.395 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.909 -1.369 -6.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.511 -4.265 -9.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.378 -0.411 -7.974 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.160 -1.857 -9.834 1.00 0.00 H new ATOM 337 N LEU A 34 3.775 -5.202 -1.502 1.00 0.00 N ATOM 338 CA LEU A 34 4.477 -4.969 -0.246 1.00 0.00 C ATOM 339 C LEU A 34 5.725 -5.873 -0.233 1.00 0.00 C ATOM 340 O LEU A 34 5.621 -7.095 -0.105 1.00 0.00 O ATOM 341 CB LEU A 34 3.493 -5.220 0.915 1.00 0.00 C ATOM 342 CG LEU A 34 4.018 -4.777 2.289 1.00 0.00 C ATOM 343 CD1 LEU A 34 4.016 -3.258 2.440 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.129 -5.348 3.396 1.00 0.00 C ATOM 0 H LEU A 34 3.677 -6.200 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 34 4.827 -3.943 -0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.561 -4.694 0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.257 -6.283 0.954 1.00 0.00 H new ATOM 0 HG LEU A 34 5.040 -5.146 2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.395 -2.990 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.653 -2.815 1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.999 -2.883 2.328 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.508 -5.030 4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.109 -4.985 3.267 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.136 -6.437 3.343 1.00 0.00 H new ATOM 356 N CYS A 35 6.898 -5.273 -0.447 1.00 0.00 N ATOM 357 CA CYS A 35 8.167 -5.885 -0.819 1.00 0.00 C ATOM 358 C CYS A 35 8.035 -6.761 -2.076 1.00 0.00 C ATOM 359 O CYS A 35 8.174 -7.987 -2.048 1.00 0.00 O ATOM 360 CB CYS A 35 8.754 -6.537 0.409 1.00 0.00 C ATOM 361 SG CYS A 35 10.349 -7.359 0.280 1.00 0.00 S ATOM 0 H CYS A 35 6.987 -4.261 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 35 8.894 -5.140 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.840 -5.771 1.180 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.033 -7.271 0.768 1.00 0.00 H new ATOM 366 N ASP A 36 7.751 -6.100 -3.200 1.00 0.00 N ATOM 367 CA ASP A 36 7.760 -6.723 -4.532 1.00 0.00 C ATOM 368 C ASP A 36 9.187 -6.782 -5.121 1.00 0.00 C ATOM 369 O ASP A 36 9.433 -7.465 -6.116 1.00 0.00 O ATOM 370 CB ASP A 36 6.816 -5.938 -5.459 1.00 0.00 C ATOM 371 CG ASP A 36 6.594 -6.624 -6.822 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.269 -7.835 -6.862 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.708 -5.937 -7.866 1.00 0.00 O ATOM 0 H ASP A 36 7.506 -5.110 -3.215 1.00 0.00 H new ATOM 0 HA ASP A 36 7.411 -7.752 -4.442 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.854 -5.810 -4.963 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.225 -4.941 -5.624 1.00 0.00 H new ATOM 378 N GLY A 37 10.132 -6.055 -4.513 1.00 0.00 N ATOM 379 CA GLY A 37 11.464 -5.781 -5.066 1.00 0.00 C ATOM 380 C GLY A 37 11.512 -4.572 -6.007 1.00 0.00 C ATOM 381 O GLY A 37 12.515 -4.315 -6.679 1.00 0.00 O ATOM 0 H GLY A 37 9.987 -5.629 -3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.161 -5.616 -4.244 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.810 -6.662 -5.606 1.00 0.00 H new ATOM 385 N HIS A 38 10.384 -3.871 -6.080 1.00 0.00 N ATOM 386 CA HIS A 38 10.027 -2.740 -6.919 1.00 0.00 C ATOM 387 C HIS A 38 9.053 -1.832 -6.141 1.00 0.00 C ATOM 388 O HIS A 38 8.036 -2.351 -5.674 1.00 0.00 O ATOM 389 CB HIS A 38 9.377 -3.331 -8.174 1.00 0.00 C ATOM 390 CG HIS A 38 8.541 -2.349 -8.953 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.983 -1.370 -9.825 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.202 -2.172 -8.753 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.915 -0.598 -10.130 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.818 -1.086 -9.512 1.00 0.00 N ATOM 0 H HIS A 38 9.602 -4.118 -5.473 1.00 0.00 H new ATOM 0 HA HIS A 38 10.886 -2.130 -7.198 1.00 0.00 H new ATOM 0 HB2 HIS A 38 10.159 -3.723 -8.825 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.751 -4.175 -7.883 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.563 -2.770 -8.120 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.936 0.273 -10.768 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.871 -0.716 -9.592 1.00 0.00 H new ATOM 403 N PRO A 39 9.323 -0.522 -5.972 1.00 0.00 N ATOM 404 CA PRO A 39 8.424 0.368 -5.247 1.00 0.00 C ATOM 405 C PRO A 39 7.170 0.674 -6.053 1.00 0.00 C ATOM 406 O PRO A 39 7.214 0.760 -7.281 1.00 0.00 O ATOM 407 CB PRO A 39 9.163 1.676 -5.027 1.00 0.00 C ATOM 408 CG PRO A 39 10.380 1.634 -5.959 1.00 0.00 C ATOM 409 CD PRO A 39 10.409 0.229 -6.572 1.00 0.00 C ATOM 0 HA PRO A 39 8.128 -0.111 -4.313 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.524 2.529 -5.257 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.471 1.780 -3.987 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.301 2.395 -6.736 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.298 1.836 -5.408 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.291 0.279 -7.654 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.366 -0.256 -6.378 1.00 0.00 H new ATOM 417 N ASP A 40 6.084 0.986 -5.361 1.00 0.00 N ATOM 418 CA ASP A 40 4.857 1.458 -6.006 1.00 0.00 C ATOM 419 C ASP A 40 4.065 2.407 -5.096 1.00 0.00 C ATOM 420 O ASP A 40 2.966 2.830 -5.455 1.00 0.00 O ATOM 421 CB ASP A 40 4.012 0.256 -6.489 1.00 0.00 C ATOM 422 CG ASP A 40 3.583 0.435 -7.958 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.564 1.114 -8.228 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.282 -0.092 -8.860 1.00 0.00 O ATOM 0 H ASP A 40 6.023 0.922 -4.345 1.00 0.00 H new ATOM 0 HA ASP A 40 5.130 2.044 -6.884 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.588 -0.663 -6.385 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.129 0.152 -5.859 1.00 0.00 H new ATOM 429 N CYS A 41 4.605 2.767 -3.915 1.00 0.00 N ATOM 430 CA CYS A 41 3.780 3.391 -2.862 1.00 0.00 C ATOM 431 C CYS A 41 3.392 4.868 -3.068 1.00 0.00 C ATOM 432 O CYS A 41 2.986 5.565 -2.139 1.00 0.00 O ATOM 433 CB CYS A 41 4.337 3.117 -1.466 1.00 0.00 C ATOM 434 SG CYS A 41 3.334 2.081 -0.346 1.00 0.00 S ATOM 0 H CYS A 41 5.587 2.640 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 41 2.821 2.882 -2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.312 2.643 -1.580 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.505 4.076 -0.977 1.00 0.00 H new ATOM 439 N ASP A 42 3.672 5.380 -4.258 1.00 0.00 N ATOM 440 CA ASP A 42 3.981 6.773 -4.633 1.00 0.00 C ATOM 441 C ASP A 42 5.080 7.472 -3.798 1.00 0.00 C ATOM 442 O ASP A 42 5.538 8.570 -4.119 1.00 0.00 O ATOM 443 CB ASP A 42 2.679 7.583 -4.760 1.00 0.00 C ATOM 444 CG ASP A 42 2.872 8.923 -5.495 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.282 8.911 -6.681 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.563 9.990 -4.909 1.00 0.00 O ATOM 0 H ASP A 42 3.693 4.774 -5.078 1.00 0.00 H new ATOM 0 HA ASP A 42 4.457 6.726 -5.613 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.937 6.987 -5.292 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.279 7.775 -3.765 1.00 0.00 H new ATOM 451 N ASP A 43 5.588 6.767 -2.793 1.00 0.00 N ATOM 452 CA ASP A 43 6.790 7.025 -2.008 1.00 0.00 C ATOM 453 C ASP A 43 7.755 5.835 -2.002 1.00 0.00 C ATOM 454 O ASP A 43 8.858 5.905 -1.463 1.00 0.00 O ATOM 455 CB ASP A 43 6.378 7.440 -0.597 1.00 0.00 C ATOM 456 CG ASP A 43 7.371 8.342 0.153 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.253 8.985 -0.467 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.203 8.465 1.390 1.00 0.00 O ATOM 0 H ASP A 43 5.122 5.917 -2.477 1.00 0.00 H new ATOM 0 HA ASP A 43 7.344 7.840 -2.474 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.420 7.957 -0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.218 6.538 -0.006 1.00 0.00 H new ATOM 463 N GLY A 44 7.330 4.720 -2.606 1.00 0.00 N ATOM 464 CA GLY A 44 8.069 3.452 -2.529 1.00 0.00 C ATOM 465 C GLY A 44 8.133 2.830 -1.142 1.00 0.00 C ATOM 466 O GLY A 44 8.921 1.919 -0.913 1.00 0.00 O ATOM 0 H GLY A 44 6.473 4.669 -3.157 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.607 2.738 -3.211 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.086 3.619 -2.883 1.00 0.00 H new ATOM 470 N ARG A 45 7.282 3.285 -0.222 1.00 0.00 N ATOM 471 CA ARG A 45 7.223 2.827 1.176 1.00 0.00 C ATOM 472 C ARG A 45 6.555 1.466 1.323 1.00 0.00 C ATOM 473 O ARG A 45 6.386 0.974 2.436 1.00 0.00 O ATOM 474 CB ARG A 45 6.663 3.914 2.117 1.00 0.00 C ATOM 475 CG ARG A 45 5.163 4.220 1.963 1.00 0.00 C ATOM 476 CD ARG A 45 4.636 5.141 3.070 1.00 0.00 C ATOM 477 NE ARG A 45 5.256 6.478 3.033 1.00 0.00 N ATOM 478 CZ ARG A 45 5.193 7.415 3.960 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.515 7.264 5.064 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.824 8.537 3.787 1.00 0.00 N ATOM 0 H ARG A 45 6.591 4.005 -0.431 1.00 0.00 H new ATOM 0 HA ARG A 45 8.249 2.662 1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.849 3.609 3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.222 4.835 1.952 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.988 4.686 0.993 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.602 3.286 1.974 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.555 5.242 2.971 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.825 4.683 4.041 1.00 0.00 H new ATOM 0 HE ARG A 45 5.794 6.704 2.197 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.007 6.396 5.236 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.492 8.014 5.755 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.366 8.692 2.937 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.778 9.264 4.501 1.00 0.00 H new ATOM 494 N ASP A 46 6.223 0.838 0.195 1.00 0.00 N ATOM 495 CA ASP A 46 5.865 -0.556 0.132 1.00 0.00 C ATOM 496 C ASP A 46 7.093 -1.448 0.209 1.00 0.00 C ATOM 497 O ASP A 46 7.040 -2.575 0.701 1.00 0.00 O ATOM 498 CB ASP A 46 5.125 -0.872 -1.165 1.00 0.00 C ATOM 499 CG ASP A 46 5.886 -0.509 -2.445 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.333 0.658 -2.574 1.00 0.00 O ATOM 501 OD2 ASP A 46 6.010 -1.382 -3.329 1.00 0.00 O ATOM 0 H ASP A 46 6.199 1.304 -0.712 1.00 0.00 H new ATOM 0 HA ASP A 46 5.218 -0.753 0.987 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.896 -1.937 -1.185 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.173 -0.341 -1.162 1.00 0.00 H new ATOM 506 N GLU A 47 8.211 -0.929 -0.287 1.00 0.00 N ATOM 507 CA GLU A 47 9.476 -1.640 -0.248 1.00 0.00 C ATOM 508 C GLU A 47 10.147 -1.572 1.121 1.00 0.00 C ATOM 509 O GLU A 47 10.856 -2.491 1.536 1.00 0.00 O ATOM 510 CB GLU A 47 10.409 -1.024 -1.283 1.00 0.00 C ATOM 511 CG GLU A 47 9.952 -1.377 -2.688 1.00 0.00 C ATOM 512 CD GLU A 47 10.478 -2.764 -3.072 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.673 -2.877 -3.434 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.703 -3.745 -2.989 1.00 0.00 O ATOM 0 H GLU A 47 8.262 -0.009 -0.724 1.00 0.00 H new ATOM 0 HA GLU A 47 9.274 -2.690 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.431 0.059 -1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.426 -1.383 -1.124 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.863 -1.364 -2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.314 -0.632 -3.396 1.00 0.00 H new ATOM 521 N TRP A 48 9.940 -0.444 1.797 1.00 0.00 N ATOM 522 CA TRP A 48 10.729 0.001 2.936 1.00 0.00 C ATOM 523 C TRP A 48 10.632 -0.952 4.119 1.00 0.00 C ATOM 524 O TRP A 48 9.602 -1.106 4.783 1.00 0.00 O ATOM 525 CB TRP A 48 10.353 1.404 3.386 1.00 0.00 C ATOM 526 CG TRP A 48 10.548 2.545 2.441 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.960 2.516 1.152 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.233 3.930 2.726 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.820 3.778 0.600 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.392 4.700 1.540 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.769 4.577 3.886 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.088 6.072 1.513 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.491 5.956 3.877 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.652 6.701 2.693 1.00 0.00 C ATOM 0 H TRP A 48 9.191 0.206 1.556 1.00 0.00 H new ATOM 0 HA TRP A 48 11.761 0.012 2.585 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.301 1.388 3.669 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.923 1.624 4.289 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.338 1.646 0.636 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.009 4.001 -0.377 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.625 4.009 4.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.188 6.636 0.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.154 6.444 4.779 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.440 7.760 2.691 1.00 0.00 H new ATOM 545 N GLY A 49 11.762 -1.600 4.353 1.00 0.00 N ATOM 546 CA GLY A 49 11.980 -2.569 5.419 1.00 0.00 C ATOM 547 C GLY A 49 11.319 -3.934 5.178 1.00 0.00 C ATOM 548 O GLY A 49 11.474 -4.827 6.010 1.00 0.00 O ATOM 0 H GLY A 49 12.593 -1.459 3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.053 -2.715 5.547 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.601 -2.155 6.353 1.00 0.00 H new ATOM 552 N CYS A 50 10.606 -4.117 4.052 1.00 0.00 N ATOM 553 CA CYS A 50 9.899 -5.326 3.633 1.00 0.00 C ATOM 554 C CYS A 50 9.020 -6.011 4.715 1.00 0.00 C ATOM 555 O CYS A 50 8.735 -7.212 4.655 1.00 0.00 O ATOM 556 CB CYS A 50 10.986 -6.178 2.962 1.00 0.00 C ATOM 557 SG CYS A 50 10.628 -7.803 2.237 1.00 0.00 S ATOM 0 H CYS A 50 10.506 -3.367 3.368 1.00 0.00 H new ATOM 0 HA CYS A 50 9.094 -5.109 2.930 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.417 -5.568 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.768 -6.332 3.706 1.00 0.00 H new ATOM 562 N GLY A 51 8.540 -5.229 5.690 1.00 0.00 N ATOM 563 CA GLY A 51 7.673 -5.654 6.816 1.00 0.00 C ATOM 564 C GLY A 51 6.941 -4.502 7.567 1.00 0.00 C ATOM 565 O GLY A 51 6.701 -3.569 8.366 1.00 0.00 O ATOM 0 H GLY A 51 8.751 -4.232 5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.925 -6.349 6.434 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.282 -6.204 7.534 1.00 0.00 H new