USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 223 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 4 ASN : amide:sc= -0.07 K(o=-0.07,f=-2.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -118:sc= 1.57 (180deg=-0.141) USER MOD Single : A 27 LYS NZ :NH3+ -135:sc= 2.33 (180deg=-1.05) USER MOD Single : A 31 TYR OH : rot 180:sc= 0.703 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 12.388 24.270 19.515 1.00 0.00 N ATOM 34 CA CYS A 3 13.290 24.428 18.370 1.00 0.00 C ATOM 35 C CYS A 3 13.226 23.271 17.352 1.00 0.00 C ATOM 36 O CYS A 3 12.753 22.177 17.664 1.00 0.00 O ATOM 37 CB CYS A 3 14.695 24.733 18.892 1.00 0.00 C ATOM 38 SG CYS A 3 14.936 26.415 19.533 1.00 0.00 S ATOM 0 HA CYS A 3 12.953 25.276 17.774 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.933 24.023 19.684 1.00 0.00 H new ATOM 0 HB3 CYS A 3 15.409 24.563 18.086 1.00 0.00 H new ATOM 43 N ASN A 4 13.732 23.489 16.131 1.00 0.00 N ATOM 44 CA ASN A 4 13.852 22.468 15.067 1.00 0.00 C ATOM 45 C ASN A 4 14.985 21.460 15.333 1.00 0.00 C ATOM 46 O ASN A 4 15.814 21.164 14.474 1.00 0.00 O ATOM 47 CB ASN A 4 13.968 23.120 13.673 1.00 0.00 C ATOM 48 CG ASN A 4 15.259 23.886 13.431 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.864 24.437 14.341 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.713 23.962 12.202 1.00 0.00 N ATOM 0 H ASN A 4 14.080 24.403 15.842 1.00 0.00 H new ATOM 0 HA ASN A 4 12.929 21.889 15.081 1.00 0.00 H new ATOM 0 HB2 ASN A 4 13.877 22.342 12.915 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.127 23.800 13.535 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.570 24.480 12.006 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.209 23.503 11.443 1.00 0.00 H new ATOM 57 N LEU A 5 15.069 20.945 16.559 1.00 0.00 N ATOM 58 CA LEU A 5 16.207 20.205 17.094 1.00 0.00 C ATOM 59 C LEU A 5 16.463 18.868 16.366 1.00 0.00 C ATOM 60 O LEU A 5 17.616 18.459 16.210 1.00 0.00 O ATOM 61 CB LEU A 5 15.970 20.047 18.605 1.00 0.00 C ATOM 62 CG LEU A 5 15.769 21.395 19.342 1.00 0.00 C ATOM 63 CD1 LEU A 5 15.604 21.126 20.835 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.992 22.302 19.175 1.00 0.00 C ATOM 0 H LEU A 5 14.311 21.037 17.235 1.00 0.00 H new ATOM 0 HA LEU A 5 17.129 20.759 16.921 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.092 19.421 18.764 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.819 19.524 19.045 1.00 0.00 H new ATOM 0 HG LEU A 5 14.890 21.882 18.920 1.00 0.00 H new ATOM 0 HD11 LEU A 5 15.462 22.070 21.361 1.00 0.00 H new ATOM 0 HD12 LEU A 5 14.736 20.487 20.996 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.496 20.629 21.216 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.823 23.241 19.702 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.871 21.807 19.588 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.153 22.504 18.116 1.00 0.00 H new ATOM 76 N ARG A 6 15.415 18.257 15.808 1.00 0.00 N ATOM 77 CA ARG A 6 15.501 17.076 14.917 1.00 0.00 C ATOM 78 C ARG A 6 16.096 17.376 13.532 1.00 0.00 C ATOM 79 O ARG A 6 16.423 16.439 12.802 1.00 0.00 O ATOM 80 CB ARG A 6 14.144 16.353 14.826 1.00 0.00 C ATOM 81 CG ARG A 6 13.530 15.916 16.174 1.00 0.00 C ATOM 82 CD ARG A 6 14.414 14.959 17.000 1.00 0.00 C ATOM 83 NE ARG A 6 15.373 15.655 17.888 1.00 0.00 N ATOM 84 CZ ARG A 6 15.151 16.125 19.106 1.00 0.00 C ATOM 85 NH1 ARG A 6 13.994 16.068 19.698 1.00 0.00 N ATOM 86 NH2 ARG A 6 16.102 16.685 19.789 1.00 0.00 N ATOM 0 H ARG A 6 14.456 18.570 15.961 1.00 0.00 H new ATOM 0 HA ARG A 6 16.217 16.398 15.382 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.436 17.009 14.320 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.264 15.470 14.198 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.324 16.805 16.770 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.573 15.431 15.983 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.773 14.316 17.604 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.966 14.310 16.320 1.00 0.00 H new ATOM 0 HE ARG A 6 16.314 15.788 17.518 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.198 15.644 19.222 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.883 16.447 20.638 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.037 16.768 19.389 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.915 17.042 20.726 1.00 0.00 H new ATOM 100 N ARG A 7 16.319 18.656 13.192 1.00 0.00 N ATOM 101 CA ARG A 7 17.256 19.102 12.141 1.00 0.00 C ATOM 102 C ARG A 7 18.555 19.675 12.725 1.00 0.00 C ATOM 103 O ARG A 7 19.638 19.182 12.421 1.00 0.00 O ATOM 104 CB ARG A 7 16.567 20.125 11.215 1.00 0.00 C ATOM 105 CG ARG A 7 15.322 19.600 10.474 1.00 0.00 C ATOM 106 CD ARG A 7 15.526 18.277 9.724 1.00 0.00 C ATOM 107 NE ARG A 7 16.731 18.299 8.883 1.00 0.00 N ATOM 108 CZ ARG A 7 17.262 17.306 8.202 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.716 16.129 8.093 1.00 0.00 N ATOM 110 NH2 ARG A 7 18.396 17.524 7.617 1.00 0.00 N ATOM 0 H ARG A 7 15.841 19.432 13.651 1.00 0.00 H new ATOM 0 HA ARG A 7 17.536 18.227 11.555 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.279 20.993 11.808 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.291 20.470 10.477 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.515 19.471 11.196 1.00 0.00 H new ATOM 0 HG3 ARG A 7 14.995 20.358 9.762 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.601 17.461 10.443 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.654 18.075 9.102 1.00 0.00 H new ATOM 0 HE ARG A 7 17.215 19.194 8.819 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.825 15.936 8.551 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.179 15.400 7.550 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.842 18.438 7.694 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.843 16.782 7.079 1.00 0.00 H new ATOM 124 N CYS A 8 18.434 20.674 13.599 1.00 0.00 N ATOM 125 CA CYS A 8 19.526 21.524 14.082 1.00 0.00 C ATOM 126 C CYS A 8 20.694 20.749 14.723 1.00 0.00 C ATOM 127 O CYS A 8 21.851 21.045 14.434 1.00 0.00 O ATOM 128 CB CYS A 8 18.924 22.531 15.072 1.00 0.00 C ATOM 129 SG CYS A 8 20.086 23.745 15.741 1.00 0.00 S ATOM 0 H CYS A 8 17.534 20.925 14.008 1.00 0.00 H new ATOM 0 HA CYS A 8 19.972 22.025 13.223 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.113 23.064 14.575 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.482 21.980 15.902 1.00 0.00 H new ATOM 134 N GLU A 9 20.423 19.726 15.544 1.00 0.00 N ATOM 135 CA GLU A 9 21.496 18.904 16.133 1.00 0.00 C ATOM 136 C GLU A 9 22.303 18.158 15.059 1.00 0.00 C ATOM 137 O GLU A 9 23.536 18.163 15.087 1.00 0.00 O ATOM 138 CB GLU A 9 20.901 17.876 17.111 1.00 0.00 C ATOM 139 CG GLU A 9 20.294 18.506 18.379 1.00 0.00 C ATOM 140 CD GLU A 9 19.624 17.456 19.265 1.00 0.00 C ATOM 141 OE1 GLU A 9 18.680 16.781 18.806 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.009 17.293 20.440 1.00 0.00 O ATOM 0 H GLU A 9 19.480 19.447 15.815 1.00 0.00 H new ATOM 0 HA GLU A 9 22.167 19.583 16.660 1.00 0.00 H new ATOM 0 HB2 GLU A 9 20.130 17.302 16.596 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.680 17.172 17.403 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.076 19.014 18.944 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.563 19.263 18.095 1.00 0.00 H new ATOM 149 N LEU A 10 21.621 17.565 14.069 1.00 0.00 N ATOM 150 CA LEU A 10 22.238 16.741 13.024 1.00 0.00 C ATOM 151 C LEU A 10 23.059 17.586 12.035 1.00 0.00 C ATOM 152 O LEU A 10 24.080 17.126 11.528 1.00 0.00 O ATOM 153 CB LEU A 10 21.148 15.940 12.286 1.00 0.00 C ATOM 154 CG LEU A 10 20.212 15.096 13.181 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.217 14.342 12.305 1.00 0.00 C ATOM 156 CD2 LEU A 10 20.972 14.082 14.034 1.00 0.00 C ATOM 0 H LEU A 10 20.609 17.647 13.972 1.00 0.00 H new ATOM 0 HA LEU A 10 22.932 16.050 13.502 1.00 0.00 H new ATOM 0 HB2 LEU A 10 20.539 16.637 11.710 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.633 15.275 11.571 1.00 0.00 H new ATOM 0 HG LEU A 10 19.703 15.787 13.853 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.556 13.746 12.935 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.625 15.055 11.730 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.757 13.685 11.623 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.266 13.517 14.643 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.520 13.399 13.385 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.673 14.606 14.684 1.00 0.00 H new ATOM 168 N SER A 11 22.641 18.836 11.821 1.00 0.00 N ATOM 169 CA SER A 11 23.344 19.843 11.004 1.00 0.00 C ATOM 170 C SER A 11 24.513 20.530 11.718 1.00 0.00 C ATOM 171 O SER A 11 25.195 21.350 11.096 1.00 0.00 O ATOM 172 CB SER A 11 22.338 20.898 10.525 1.00 0.00 C ATOM 173 OG SER A 11 21.413 20.323 9.618 1.00 0.00 O ATOM 0 H SER A 11 21.774 19.193 12.223 1.00 0.00 H new ATOM 0 HA SER A 11 23.783 19.305 10.164 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.807 21.317 11.379 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.866 21.721 10.043 1.00 0.00 H new ATOM 0 HG SER A 11 20.777 21.007 9.322 1.00 0.00 H new ATOM 179 N CYS A 12 24.767 20.224 13.002 1.00 0.00 N ATOM 180 CA CYS A 12 25.826 20.845 13.810 1.00 0.00 C ATOM 181 C CYS A 12 26.802 19.842 14.448 1.00 0.00 C ATOM 182 O CYS A 12 28.001 20.124 14.501 1.00 0.00 O ATOM 183 CB CYS A 12 25.180 21.746 14.866 1.00 0.00 C ATOM 184 SG CYS A 12 24.490 23.280 14.183 1.00 0.00 S ATOM 0 H CYS A 12 24.231 19.525 13.515 1.00 0.00 H new ATOM 0 HA CYS A 12 26.444 21.437 13.135 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.387 21.192 15.369 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.923 21.996 15.623 1.00 0.00 H new ATOM 189 N ARG A 13 26.357 18.656 14.883 1.00 0.00 N ATOM 190 CA ARG A 13 27.250 17.679 15.546 1.00 0.00 C ATOM 191 C ARG A 13 28.275 17.051 14.589 1.00 0.00 C ATOM 192 O ARG A 13 29.302 16.548 15.043 1.00 0.00 O ATOM 193 CB ARG A 13 26.408 16.660 16.343 1.00 0.00 C ATOM 194 CG ARG A 13 27.204 15.765 17.317 1.00 0.00 C ATOM 195 CD ARG A 13 28.100 16.541 18.303 1.00 0.00 C ATOM 196 NE ARG A 13 28.665 15.649 19.331 1.00 0.00 N ATOM 197 CZ ARG A 13 29.584 15.935 20.237 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.105 17.115 20.401 1.00 0.00 N ATOM 199 NH2 ARG A 13 30.020 15.026 21.054 1.00 0.00 N ATOM 0 H ARG A 13 25.390 18.345 14.791 1.00 0.00 H new ATOM 0 HA ARG A 13 27.875 18.209 16.265 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.652 17.203 16.910 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.879 16.020 15.637 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.503 15.153 17.885 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.826 15.082 16.739 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.908 17.028 17.757 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.519 17.329 18.782 1.00 0.00 H new ATOM 0 HE ARG A 13 28.303 14.695 19.345 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.807 17.891 19.809 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.811 17.265 21.121 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.653 14.076 21.002 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.729 15.262 21.748 1.00 0.00 H new ATOM 213 N SER A 14 28.087 17.197 13.277 1.00 0.00 N ATOM 214 CA SER A 14 29.112 16.994 12.240 1.00 0.00 C ATOM 215 C SER A 14 30.387 17.825 12.452 1.00 0.00 C ATOM 216 O SER A 14 31.475 17.397 12.056 1.00 0.00 O ATOM 217 CB SER A 14 28.510 17.367 10.879 1.00 0.00 C ATOM 218 OG SER A 14 27.950 18.663 10.931 1.00 0.00 O ATOM 0 H SER A 14 27.185 17.470 12.888 1.00 0.00 H new ATOM 0 HA SER A 14 29.406 15.946 12.291 1.00 0.00 H new ATOM 0 HB2 SER A 14 29.281 17.327 10.109 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.744 16.643 10.601 1.00 0.00 H new ATOM 0 HG SER A 14 27.571 18.891 10.057 1.00 0.00 H new ATOM 224 N LEU A 15 30.267 18.983 13.108 1.00 0.00 N ATOM 225 CA LEU A 15 31.359 19.890 13.474 1.00 0.00 C ATOM 226 C LEU A 15 31.717 19.816 14.971 1.00 0.00 C ATOM 227 O LEU A 15 32.549 20.585 15.447 1.00 0.00 O ATOM 228 CB LEU A 15 30.965 21.327 13.091 1.00 0.00 C ATOM 229 CG LEU A 15 30.510 21.577 11.650 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.216 23.064 11.441 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.565 21.142 10.633 1.00 0.00 C ATOM 0 H LEU A 15 29.358 19.331 13.414 1.00 0.00 H new ATOM 0 HA LEU A 15 32.249 19.580 12.926 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.162 21.644 13.757 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.819 21.974 13.291 1.00 0.00 H new ATOM 0 HG LEU A 15 29.609 20.983 11.493 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.893 23.230 10.413 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.427 23.378 12.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.118 23.644 11.636 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.201 21.337 9.624 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.485 21.702 10.801 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.763 20.076 10.747 1.00 0.00 H new ATOM 243 N GLY A 16 31.069 18.933 15.740 1.00 0.00 N ATOM 244 CA GLY A 16 31.230 18.816 17.195 1.00 0.00 C ATOM 245 C GLY A 16 30.395 19.796 18.035 1.00 0.00 C ATOM 246 O GLY A 16 30.422 19.691 19.260 1.00 0.00 O ATOM 0 H GLY A 16 30.401 18.263 15.358 1.00 0.00 H new ATOM 0 HA2 GLY A 16 30.971 17.799 17.491 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.282 18.961 17.439 1.00 0.00 H new ATOM 250 N LEU A 17 29.628 20.712 17.434 1.00 0.00 N ATOM 251 CA LEU A 17 28.741 21.648 18.151 1.00 0.00 C ATOM 252 C LEU A 17 27.340 21.034 18.396 1.00 0.00 C ATOM 253 O LEU A 17 26.851 20.258 17.575 1.00 0.00 O ATOM 254 CB LEU A 17 28.651 23.048 17.493 1.00 0.00 C ATOM 255 CG LEU A 17 29.116 23.184 16.031 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.466 24.366 15.320 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.630 23.373 15.985 1.00 0.00 C ATOM 0 H LEU A 17 29.602 20.829 16.421 1.00 0.00 H new ATOM 0 HA LEU A 17 29.207 21.812 19.122 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.613 23.378 17.547 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.237 23.741 18.097 1.00 0.00 H new ATOM 0 HG LEU A 17 28.818 22.269 15.520 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.828 24.417 14.293 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.383 24.239 15.317 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.721 25.289 15.841 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.953 23.469 14.948 1.00 0.00 H new ATOM 0 HD22 LEU A 17 30.901 24.275 16.534 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.118 22.511 16.439 1.00 0.00 H new ATOM 269 N LEU A 18 26.671 21.394 19.495 1.00 0.00 N ATOM 270 CA LEU A 18 25.354 20.874 19.871 1.00 0.00 C ATOM 271 C LEU A 18 24.252 21.912 19.660 1.00 0.00 C ATOM 272 O LEU A 18 24.380 23.065 20.072 1.00 0.00 O ATOM 273 CB LEU A 18 25.336 20.403 21.333 1.00 0.00 C ATOM 274 CG LEU A 18 26.001 19.053 21.622 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.415 17.898 20.812 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.517 19.055 21.446 1.00 0.00 C ATOM 0 H LEU A 18 27.039 22.071 20.163 1.00 0.00 H new ATOM 0 HA LEU A 18 25.159 20.023 19.219 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.826 21.162 21.943 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.298 20.350 21.662 1.00 0.00 H new ATOM 0 HG LEU A 18 25.779 18.893 22.677 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.934 16.974 21.068 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.354 17.794 21.041 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.538 18.100 19.748 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.911 18.063 21.669 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.764 19.320 20.418 1.00 0.00 H new ATOM 0 HD23 LEU A 18 27.961 19.783 22.125 1.00 0.00 H new ATOM 288 N GLY A 19 23.165 21.456 19.043 1.00 0.00 N ATOM 289 CA GLY A 19 22.002 22.273 18.687 1.00 0.00 C ATOM 290 C GLY A 19 21.007 22.405 19.840 1.00 0.00 C ATOM 291 O GLY A 19 20.429 21.403 20.274 1.00 0.00 O ATOM 0 H GLY A 19 23.063 20.479 18.768 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.337 23.265 18.385 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.500 21.830 17.827 1.00 0.00 H new ATOM 295 N LYS A 20 20.822 23.625 20.359 1.00 0.00 N ATOM 296 CA LYS A 20 20.024 23.903 21.560 1.00 0.00 C ATOM 297 C LYS A 20 19.128 25.140 21.444 1.00 0.00 C ATOM 298 O LYS A 20 19.375 26.050 20.650 1.00 0.00 O ATOM 299 CB LYS A 20 20.974 23.976 22.762 1.00 0.00 C ATOM 300 CG LYS A 20 22.026 25.086 22.615 1.00 0.00 C ATOM 301 CD LYS A 20 23.013 25.089 23.779 1.00 0.00 C ATOM 302 CE LYS A 20 23.965 23.887 23.739 1.00 0.00 C ATOM 303 NZ LYS A 20 24.871 23.898 24.907 1.00 0.00 N ATOM 0 H LYS A 20 21.231 24.464 19.947 1.00 0.00 H new ATOM 0 HA LYS A 20 19.315 23.086 21.695 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.394 24.147 23.669 1.00 0.00 H new ATOM 0 HB3 LYS A 20 21.477 23.017 22.882 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.568 24.951 21.679 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.528 26.054 22.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.594 26.011 23.757 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.462 25.082 24.719 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.389 22.961 23.728 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.549 23.910 22.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.855 23.982 24.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.638 24.706 25.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.758 23.014 25.442 1.00 0.00 H new ATOM 317 N CYS A 21 18.076 25.170 22.262 1.00 0.00 N ATOM 318 CA CYS A 21 17.025 26.186 22.218 1.00 0.00 C ATOM 319 C CYS A 21 17.234 27.272 23.284 1.00 0.00 C ATOM 320 O CYS A 21 16.804 27.145 24.437 1.00 0.00 O ATOM 321 CB CYS A 21 15.662 25.489 22.312 1.00 0.00 C ATOM 322 SG CYS A 21 14.311 26.355 21.475 1.00 0.00 S ATOM 0 H CYS A 21 17.928 24.472 22.991 1.00 0.00 H new ATOM 0 HA CYS A 21 17.066 26.720 21.269 1.00 0.00 H new ATOM 0 HB2 CYS A 21 15.751 24.488 21.889 1.00 0.00 H new ATOM 0 HB3 CYS A 21 15.402 25.369 23.364 1.00 0.00 H new ATOM 327 N ILE A 22 17.910 28.360 22.897 1.00 0.00 N ATOM 328 CA ILE A 22 18.223 29.488 23.788 1.00 0.00 C ATOM 329 C ILE A 22 16.955 30.272 24.180 1.00 0.00 C ATOM 330 O ILE A 22 16.808 30.675 25.338 1.00 0.00 O ATOM 331 CB ILE A 22 19.298 30.389 23.135 1.00 0.00 C ATOM 332 CG1 ILE A 22 20.579 29.615 22.733 1.00 0.00 C ATOM 333 CG2 ILE A 22 19.672 31.550 24.065 1.00 0.00 C ATOM 334 CD1 ILE A 22 21.273 28.828 23.853 1.00 0.00 C ATOM 0 H ILE A 22 18.260 28.485 21.947 1.00 0.00 H new ATOM 0 HA ILE A 22 18.633 29.098 24.719 1.00 0.00 H new ATOM 0 HB ILE A 22 18.851 30.776 22.219 1.00 0.00 H new ATOM 0 HG12 ILE A 22 20.323 28.920 21.933 1.00 0.00 H new ATOM 0 HG13 ILE A 22 21.294 30.326 22.320 1.00 0.00 H new ATOM 0 HG21 ILE A 22 20.429 32.171 23.586 1.00 0.00 H new ATOM 0 HG22 ILE A 22 18.786 32.152 24.270 1.00 0.00 H new ATOM 0 HG23 ILE A 22 20.066 31.154 25.001 1.00 0.00 H new ATOM 0 HD11 ILE A 22 22.156 28.328 23.454 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.572 29.512 24.647 1.00 0.00 H new ATOM 0 HD13 ILE A 22 20.585 28.084 24.255 1.00 0.00 H new ATOM 346 N GLY A 23 15.999 30.405 23.257 1.00 0.00 N ATOM 347 CA GLY A 23 14.660 30.937 23.542 1.00 0.00 C ATOM 348 C GLY A 23 13.884 31.456 22.336 1.00 0.00 C ATOM 349 O GLY A 23 12.661 31.563 22.415 1.00 0.00 O ATOM 0 H GLY A 23 16.132 30.144 22.280 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.072 30.153 24.019 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.757 31.747 24.264 1.00 0.00 H new ATOM 353 N GLU A 24 14.546 31.739 21.214 1.00 0.00 N ATOM 354 CA GLU A 24 13.938 32.306 20.005 1.00 0.00 C ATOM 355 C GLU A 24 13.978 31.300 18.846 1.00 0.00 C ATOM 356 O GLU A 24 12.930 30.829 18.395 1.00 0.00 O ATOM 357 CB GLU A 24 14.563 33.674 19.616 1.00 0.00 C ATOM 358 CG GLU A 24 15.667 34.266 20.523 1.00 0.00 C ATOM 359 CD GLU A 24 17.030 33.567 20.411 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.100 32.329 20.252 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.065 34.272 20.455 1.00 0.00 O ATOM 0 H GLU A 24 15.548 31.576 21.116 1.00 0.00 H new ATOM 0 HA GLU A 24 12.891 32.506 20.230 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.976 33.576 18.612 1.00 0.00 H new ATOM 0 HB3 GLU A 24 13.755 34.403 19.559 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.793 35.321 20.278 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.332 34.217 21.559 1.00 0.00 H new ATOM 368 N GLU A 25 15.182 30.924 18.411 1.00 0.00 N ATOM 369 CA GLU A 25 15.426 29.861 17.424 1.00 0.00 C ATOM 370 C GLU A 25 16.775 29.154 17.675 1.00 0.00 C ATOM 371 O GLU A 25 17.647 29.702 18.353 1.00 0.00 O ATOM 372 CB GLU A 25 15.291 30.391 15.976 1.00 0.00 C ATOM 373 CG GLU A 25 16.438 31.247 15.411 1.00 0.00 C ATOM 374 CD GLU A 25 16.490 32.708 15.890 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.499 33.468 15.756 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.596 33.150 16.282 1.00 0.00 O ATOM 0 H GLU A 25 16.042 31.361 18.743 1.00 0.00 H new ATOM 0 HA GLU A 25 14.652 29.104 17.551 1.00 0.00 H new ATOM 0 HB2 GLU A 25 15.159 29.533 15.317 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.376 30.980 15.920 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.383 30.768 15.668 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.365 31.245 14.323 1.00 0.00 H new ATOM 383 N CYS A 26 16.957 27.929 17.168 1.00 0.00 N ATOM 384 CA CYS A 26 18.096 27.069 17.517 1.00 0.00 C ATOM 385 C CYS A 26 19.477 27.714 17.280 1.00 0.00 C ATOM 386 O CYS A 26 19.704 28.343 16.244 1.00 0.00 O ATOM 387 CB CYS A 26 18.012 25.752 16.737 1.00 0.00 C ATOM 388 SG CYS A 26 19.135 24.481 17.378 1.00 0.00 S ATOM 0 H CYS A 26 16.315 27.503 16.500 1.00 0.00 H new ATOM 0 HA CYS A 26 18.018 26.897 18.590 1.00 0.00 H new ATOM 0 HB2 CYS A 26 16.989 25.378 16.774 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.245 25.941 15.689 1.00 0.00 H new ATOM 393 N LYS A 27 20.407 27.512 18.223 1.00 0.00 N ATOM 394 CA LYS A 27 21.828 27.913 18.153 1.00 0.00 C ATOM 395 C LYS A 27 22.723 26.688 18.359 1.00 0.00 C ATOM 396 O LYS A 27 22.300 25.749 19.039 1.00 0.00 O ATOM 397 CB LYS A 27 22.139 28.974 19.228 1.00 0.00 C ATOM 398 CG LYS A 27 21.226 30.209 19.244 1.00 0.00 C ATOM 399 CD LYS A 27 21.252 31.000 17.930 1.00 0.00 C ATOM 400 CE LYS A 27 20.481 32.321 18.027 1.00 0.00 C ATOM 401 NZ LYS A 27 19.051 32.111 18.343 1.00 0.00 N ATOM 0 H LYS A 27 20.183 27.042 19.100 1.00 0.00 H new ATOM 0 HA LYS A 27 22.024 28.342 17.170 1.00 0.00 H new ATOM 0 HB2 LYS A 27 22.087 28.496 20.206 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.167 29.309 19.091 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.203 29.893 19.450 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.528 30.865 20.061 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.286 31.206 17.653 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.824 30.391 17.134 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.933 32.948 18.796 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.568 32.860 17.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.467 32.712 17.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.804 31.113 18.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.875 32.360 19.337 1.00 0.00 H new ATOM 415 N CYS A 28 23.956 26.697 17.837 1.00 0.00 N ATOM 416 CA CYS A 28 24.875 25.561 17.983 1.00 0.00 C ATOM 417 C CYS A 28 26.238 25.896 18.593 1.00 0.00 C ATOM 418 O CYS A 28 27.022 26.673 18.041 1.00 0.00 O ATOM 419 CB CYS A 28 25.120 24.869 16.661 1.00 0.00 C ATOM 420 SG CYS A 28 23.671 24.208 15.797 1.00 0.00 S ATOM 0 H CYS A 28 24.341 27.480 17.309 1.00 0.00 H new ATOM 0 HA CYS A 28 24.355 24.909 18.684 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.618 25.575 15.996 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.816 24.048 16.832 1.00 0.00 H new ATOM 425 N VAL A 29 26.544 25.242 19.711 1.00 0.00 N ATOM 426 CA VAL A 29 27.665 25.592 20.594 1.00 0.00 C ATOM 427 C VAL A 29 28.107 24.386 21.455 1.00 0.00 C ATOM 428 O VAL A 29 27.419 23.362 21.433 1.00 0.00 O ATOM 429 CB VAL A 29 27.237 26.770 21.493 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.060 28.109 20.769 1.00 0.00 C ATOM 431 CG2 VAL A 29 25.962 26.485 22.298 1.00 0.00 C ATOM 0 H VAL A 29 26.011 24.436 20.039 1.00 0.00 H new ATOM 0 HA VAL A 29 28.521 25.880 19.983 1.00 0.00 H new ATOM 0 HB VAL A 29 28.088 26.866 22.168 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.759 28.873 21.486 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.002 28.399 20.304 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.293 28.009 20.001 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.716 27.353 22.909 1.00 0.00 H new ATOM 0 HG22 VAL A 29 25.139 26.277 21.614 1.00 0.00 H new ATOM 0 HG23 VAL A 29 26.124 25.622 22.943 1.00 0.00 H new ATOM 441 N PRO A 30 29.225 24.456 22.210 1.00 0.00 N ATOM 442 CA PRO A 30 29.648 23.395 23.134 1.00 0.00 C ATOM 443 C PRO A 30 28.621 23.015 24.223 1.00 0.00 C ATOM 444 O PRO A 30 27.653 23.738 24.477 1.00 0.00 O ATOM 445 CB PRO A 30 30.967 23.886 23.745 1.00 0.00 C ATOM 446 CG PRO A 30 31.533 24.798 22.663 1.00 0.00 C ATOM 447 CD PRO A 30 30.274 25.464 22.115 1.00 0.00 C ATOM 0 HA PRO A 30 29.757 22.463 22.579 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.803 24.423 24.679 1.00 0.00 H new ATOM 0 HB3 PRO A 30 31.641 23.058 23.967 1.00 0.00 H new ATOM 0 HG2 PRO A 30 32.235 25.526 23.070 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.065 24.237 21.894 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.018 26.352 22.692 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.417 25.785 21.083 1.00 0.00 H new ATOM 455 N TYR A 31 28.854 21.867 24.871 1.00 0.00 N ATOM 456 CA TYR A 31 27.954 21.143 25.788 1.00 0.00 C ATOM 457 C TYR A 31 27.210 22.015 26.811 1.00 0.00 C ATOM 458 O TYR A 31 27.843 22.626 27.708 1.00 0.00 O ATOM 459 CB TYR A 31 28.751 20.021 26.481 1.00 0.00 C ATOM 460 CG TYR A 31 29.544 19.131 25.537 1.00 0.00 C ATOM 461 CD1 TYR A 31 28.906 18.088 24.840 1.00 0.00 C ATOM 462 CD2 TYR A 31 30.921 19.354 25.352 1.00 0.00 C ATOM 463 CE1 TYR A 31 29.638 17.268 23.963 1.00 0.00 C ATOM 464 CE2 TYR A 31 31.655 18.543 24.466 1.00 0.00 C ATOM 465 CZ TYR A 31 31.012 17.507 23.757 1.00 0.00 C ATOM 466 OH TYR A 31 31.702 16.742 22.867 1.00 0.00 O ATOM 467 OXT TYR A 31 25.965 22.065 26.730 1.00 0.00 O ATOM 0 H TYR A 31 29.744 21.380 24.762 1.00 0.00 H new ATOM 0 HA TYR A 31 27.153 20.732 25.173 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.438 20.471 27.198 1.00 0.00 H new ATOM 0 HB3 TYR A 31 28.059 19.400 27.049 1.00 0.00 H new ATOM 0 HD1 TYR A 31 27.849 17.917 24.979 1.00 0.00 H new ATOM 0 HD2 TYR A 31 31.416 20.149 25.891 1.00 0.00 H new ATOM 0 HE1 TYR A 31 29.148 16.455 23.447 1.00 0.00 H new ATOM 0 HE2 TYR A 31 32.712 18.714 24.329 1.00 0.00 H new ATOM 0 HH TYR A 31 32.637 17.034 22.840 1.00 0.00 H new