USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 ILE N :NH3+ 175:sc= -0.27 (180deg=-0.312) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0718 K(o=-0.072,f=-1.7!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.221 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 10 GLN : amide:sc= -0.0791 K(o=-0.079,f=-1.4) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -139:sc= 0 (180deg=-0.481) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.34 K(o=-0.34,f=-1.7) USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0152 (180deg=-0.216) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.182 0.482 0.682 1.00 72.14 N ATOM 2 CA ILE A 1 1.778 0.421 -0.647 1.00 73.53 C ATOM 3 C ILE A 1 3.218 -0.076 -0.581 1.00 41.24 C ATOM 4 O ILE A 1 3.946 0.223 0.364 1.00 13.43 O ATOM 5 CB ILE A 1 1.752 1.796 -1.340 1.00 73.20 C ATOM 6 CG1 ILE A 1 2.387 2.857 -0.439 1.00 53.02 C ATOM 7 CG2 ILE A 1 0.324 2.182 -1.697 1.00 61.24 C ATOM 8 CD1 ILE A 1 2.924 4.050 -1.198 1.00 1.44 C ATOM 0 H1 ILE A 1 0.233 0.902 0.618 1.00 72.14 H new ATOM 0 H2 ILE A 1 1.109 -0.478 1.074 1.00 72.14 H new ATOM 0 H3 ILE A 1 1.778 1.066 1.303 1.00 72.14 H new ATOM 0 HA ILE A 1 1.180 -0.281 -1.229 1.00 73.53 H new ATOM 0 HB ILE A 1 2.332 1.734 -2.261 1.00 73.20 H new ATOM 0 HG12 ILE A 1 1.646 3.199 0.283 1.00 53.02 H new ATOM 0 HG13 ILE A 1 3.199 2.402 0.128 1.00 53.02 H new ATOM 0 HG21 ILE A 1 0.322 3.156 -2.186 1.00 61.24 H new ATOM 0 HG22 ILE A 1 -0.097 1.436 -2.372 1.00 61.24 H new ATOM 0 HG23 ILE A 1 -0.278 2.230 -0.789 1.00 61.24 H new ATOM 0 HD11 ILE A 1 3.360 4.762 -0.496 1.00 1.44 H new ATOM 0 HD12 ILE A 1 3.688 3.720 -1.901 1.00 1.44 H new ATOM 0 HD13 ILE A 1 2.112 4.530 -1.744 1.00 1.44 H new ATOM 20 N ASN A 2 3.623 -0.835 -1.594 1.00 65.02 N ATOM 21 CA ASN A 2 4.978 -1.372 -1.652 1.00 61.33 C ATOM 22 C ASN A 2 5.987 -0.272 -1.968 1.00 14.12 C ATOM 23 O ASN A 2 6.103 0.170 -3.111 1.00 71.51 O ATOM 24 CB ASN A 2 5.066 -2.478 -2.707 1.00 11.44 C ATOM 25 CG ASN A 2 4.518 -3.800 -2.205 1.00 53.33 C ATOM 26 OD1 ASN A 2 4.190 -3.942 -1.027 1.00 53.32 O ATOM 27 ND2 ASN A 2 4.416 -4.775 -3.100 1.00 61.43 N ATOM 0 H ASN A 2 3.033 -1.092 -2.385 1.00 65.02 H new ATOM 0 HA ASN A 2 5.218 -1.791 -0.675 1.00 61.33 H new ATOM 0 HB2 ASN A 2 4.514 -2.173 -3.596 1.00 11.44 H new ATOM 0 HB3 ASN A 2 6.106 -2.609 -3.007 1.00 11.44 H new ATOM 0 HD21 ASN A 2 4.054 -5.687 -2.822 1.00 61.43 H new ATOM 0 HD22 ASN A 2 4.700 -4.612 -4.066 1.00 61.43 H new ATOM 34 N VAL A 3 6.715 0.167 -0.946 1.00 32.32 N ATOM 35 CA VAL A 3 7.715 1.214 -1.114 1.00 1.14 C ATOM 36 C VAL A 3 9.054 0.797 -0.515 1.00 73.44 C ATOM 37 O VAL A 3 9.103 0.114 0.508 1.00 5.54 O ATOM 38 CB VAL A 3 7.262 2.533 -0.459 1.00 70.15 C ATOM 39 CG1 VAL A 3 8.328 3.605 -0.625 1.00 40.21 C ATOM 40 CG2 VAL A 3 5.937 2.992 -1.049 1.00 34.42 C ATOM 0 H VAL A 3 6.631 -0.187 0.007 1.00 32.32 H new ATOM 0 HA VAL A 3 7.832 1.370 -2.186 1.00 1.14 H new ATOM 0 HB VAL A 3 7.119 2.359 0.607 1.00 70.15 H new ATOM 0 HG11 VAL A 3 7.991 4.529 -0.156 1.00 40.21 H new ATOM 0 HG12 VAL A 3 9.253 3.275 -0.152 1.00 40.21 H new ATOM 0 HG13 VAL A 3 8.506 3.780 -1.686 1.00 40.21 H new ATOM 0 HG21 VAL A 3 5.631 3.925 -0.575 1.00 34.42 H new ATOM 0 HG22 VAL A 3 6.052 3.150 -2.121 1.00 34.42 H new ATOM 0 HG23 VAL A 3 5.177 2.230 -0.874 1.00 34.42 H new ATOM 50 N LYS A 4 10.139 1.211 -1.161 1.00 32.12 N ATOM 51 CA LYS A 4 11.480 0.882 -0.693 1.00 1.22 C ATOM 52 C LYS A 4 11.672 1.316 0.757 1.00 42.53 C ATOM 53 O LYS A 4 10.788 1.932 1.353 1.00 4.34 O ATOM 54 CB LYS A 4 12.531 1.553 -1.581 1.00 32.33 C ATOM 55 CG LYS A 4 13.695 0.645 -1.937 1.00 23.24 C ATOM 56 CD LYS A 4 13.464 -0.066 -3.259 1.00 70.52 C ATOM 57 CE LYS A 4 14.618 -0.996 -3.602 1.00 5.41 C ATOM 58 NZ LYS A 4 15.729 -0.273 -4.281 1.00 41.15 N ATOM 0 H LYS A 4 10.116 1.775 -2.010 1.00 32.12 H new ATOM 0 HA LYS A 4 11.602 -0.200 -0.749 1.00 1.22 H new ATOM 0 HB2 LYS A 4 12.054 1.895 -2.499 1.00 32.33 H new ATOM 0 HB3 LYS A 4 12.914 2.438 -1.072 1.00 32.33 H new ATOM 0 HG2 LYS A 4 14.611 1.232 -1.994 1.00 23.24 H new ATOM 0 HG3 LYS A 4 13.838 -0.092 -1.147 1.00 23.24 H new ATOM 0 HD2 LYS A 4 12.537 -0.638 -3.209 1.00 70.52 H new ATOM 0 HD3 LYS A 4 13.341 0.671 -4.053 1.00 70.52 H new ATOM 0 HE2 LYS A 4 14.992 -1.463 -2.691 1.00 5.41 H new ATOM 0 HE3 LYS A 4 14.259 -1.798 -4.247 1.00 5.41 H new ATOM 0 HZ1 LYS A 4 16.496 -0.941 -4.498 1.00 41.15 H new ATOM 0 HZ2 LYS A 4 15.379 0.151 -5.164 1.00 41.15 H new ATOM 0 HZ3 LYS A 4 16.089 0.476 -3.656 1.00 41.15 H new ATOM 72 N CYS A 5 12.833 0.993 1.318 1.00 54.14 N ATOM 73 CA CYS A 5 13.142 1.350 2.697 1.00 52.42 C ATOM 74 C CYS A 5 14.390 2.226 2.765 1.00 15.22 C ATOM 75 O CYS A 5 15.324 2.055 1.983 1.00 42.33 O ATOM 76 CB CYS A 5 13.344 0.089 3.539 1.00 13.33 C ATOM 77 SG CYS A 5 12.910 0.292 5.297 1.00 50.10 S ATOM 0 H CYS A 5 13.575 0.484 0.838 1.00 54.14 H new ATOM 0 HA CYS A 5 12.300 1.915 3.098 1.00 52.42 H new ATOM 0 HB2 CYS A 5 12.742 -0.717 3.118 1.00 13.33 H new ATOM 0 HB3 CYS A 5 14.387 -0.220 3.466 1.00 13.33 H new ATOM 82 N SER A 6 14.396 3.164 3.707 1.00 43.42 N ATOM 83 CA SER A 6 15.527 4.070 3.876 1.00 71.42 C ATOM 84 C SER A 6 15.315 4.984 5.078 1.00 4.43 C ATOM 85 O SER A 6 14.196 5.136 5.569 1.00 73.12 O ATOM 86 CB SER A 6 15.729 4.908 2.612 1.00 4.02 C ATOM 87 OG SER A 6 16.756 5.867 2.796 1.00 44.14 O ATOM 0 H SER A 6 13.631 3.317 4.364 1.00 43.42 H new ATOM 0 HA SER A 6 16.420 3.470 4.051 1.00 71.42 H new ATOM 0 HB2 SER A 6 15.981 4.256 1.776 1.00 4.02 H new ATOM 0 HB3 SER A 6 14.798 5.412 2.353 1.00 4.02 H new ATOM 0 HG SER A 6 16.867 6.389 1.974 1.00 44.14 H new ATOM 93 N LEU A 7 16.399 5.592 5.549 1.00 52.32 N ATOM 94 CA LEU A 7 16.334 6.493 6.694 1.00 11.24 C ATOM 95 C LEU A 7 15.306 7.596 6.462 1.00 0.04 C ATOM 96 O LEU A 7 14.930 7.900 5.330 1.00 33.51 O ATOM 97 CB LEU A 7 17.708 7.109 6.962 1.00 2.41 C ATOM 98 CG LEU A 7 18.677 6.258 7.783 1.00 21.13 C ATOM 99 CD1 LEU A 7 20.051 6.909 7.832 1.00 54.02 C ATOM 100 CD2 LEU A 7 18.137 6.042 9.190 1.00 42.14 C ATOM 0 H LEU A 7 17.333 5.477 5.155 1.00 52.32 H new ATOM 0 HA LEU A 7 16.027 5.913 7.564 1.00 11.24 H new ATOM 0 HB2 LEU A 7 18.176 7.334 6.004 1.00 2.41 H new ATOM 0 HB3 LEU A 7 17.564 8.059 7.477 1.00 2.41 H new ATOM 0 HG LEU A 7 18.775 5.286 7.299 1.00 21.13 H new ATOM 0 HD11 LEU A 7 20.727 6.289 8.421 1.00 54.02 H new ATOM 0 HD12 LEU A 7 20.442 7.011 6.820 1.00 54.02 H new ATOM 0 HD13 LEU A 7 19.971 7.894 8.291 1.00 54.02 H new ATOM 0 HD21 LEU A 7 18.840 5.434 9.760 1.00 42.14 H new ATOM 0 HD22 LEU A 7 18.008 7.006 9.682 1.00 42.14 H new ATOM 0 HD23 LEU A 7 17.176 5.531 9.136 1.00 42.14 H new ATOM 112 N PRO A 8 14.841 8.213 7.559 1.00 25.43 N ATOM 113 CA PRO A 8 13.853 9.293 7.501 1.00 10.50 C ATOM 114 C PRO A 8 14.429 10.574 6.906 1.00 75.13 C ATOM 115 O PRO A 8 13.687 11.473 6.512 1.00 53.41 O ATOM 116 CB PRO A 8 13.476 9.509 8.969 1.00 72.31 C ATOM 117 CG PRO A 8 14.661 9.035 9.738 1.00 53.32 C ATOM 118 CD PRO A 8 15.246 7.902 8.941 1.00 51.42 C ATOM 0 HA PRO A 8 13.007 9.037 6.863 1.00 10.50 H new ATOM 0 HB2 PRO A 8 13.265 10.559 9.173 1.00 72.31 H new ATOM 0 HB3 PRO A 8 12.581 8.947 9.235 1.00 72.31 H new ATOM 0 HG2 PRO A 8 15.388 9.837 9.868 1.00 53.32 H new ATOM 0 HG3 PRO A 8 14.372 8.702 10.735 1.00 53.32 H new ATOM 0 HD2 PRO A 8 16.330 7.858 9.042 1.00 51.42 H new ATOM 0 HD3 PRO A 8 14.856 6.938 9.267 1.00 51.42 H new ATOM 126 N GLN A 9 15.754 10.648 6.843 1.00 0.30 N ATOM 127 CA GLN A 9 16.428 11.820 6.295 1.00 31.44 C ATOM 128 C GLN A 9 16.349 11.831 4.772 1.00 30.34 C ATOM 129 O GLN A 9 16.460 12.883 4.144 1.00 31.00 O ATOM 130 CB GLN A 9 17.891 11.848 6.742 1.00 14.13 C ATOM 131 CG GLN A 9 18.694 10.646 6.273 1.00 52.05 C ATOM 132 CD GLN A 9 20.187 10.909 6.264 1.00 32.10 C ATOM 133 OE1 GLN A 9 20.871 10.636 5.278 1.00 63.14 O ATOM 134 NE2 GLN A 9 20.701 11.442 7.366 1.00 15.32 N ATOM 0 H GLN A 9 16.382 9.911 7.164 1.00 0.30 H new ATOM 0 HA GLN A 9 15.923 12.709 6.673 1.00 31.44 H new ATOM 0 HB2 GLN A 9 18.360 12.757 6.365 1.00 14.13 H new ATOM 0 HB3 GLN A 9 17.929 11.897 7.830 1.00 14.13 H new ATOM 0 HG2 GLN A 9 18.482 9.797 6.923 1.00 52.05 H new ATOM 0 HG3 GLN A 9 18.372 10.368 5.270 1.00 52.05 H new ATOM 0 HE21 GLN A 9 20.097 11.653 8.160 1.00 15.32 H new ATOM 0 HE22 GLN A 9 21.700 11.641 7.418 1.00 15.32 H new ATOM 143 N GLN A 10 16.157 10.653 4.186 1.00 1.41 N ATOM 144 CA GLN A 10 16.065 10.529 2.736 1.00 34.53 C ATOM 145 C GLN A 10 14.699 9.991 2.322 1.00 14.33 C ATOM 146 O GLN A 10 14.560 9.360 1.274 1.00 33.12 O ATOM 147 CB GLN A 10 17.168 9.609 2.211 1.00 22.30 C ATOM 148 CG GLN A 10 18.512 10.301 2.050 1.00 51.20 C ATOM 149 CD GLN A 10 19.356 9.688 0.951 1.00 64.15 C ATOM 150 OE1 GLN A 10 19.035 8.621 0.427 1.00 20.42 O ATOM 151 NE2 GLN A 10 20.444 10.361 0.594 1.00 51.13 N ATOM 0 H GLN A 10 16.062 9.773 4.692 1.00 1.41 H new ATOM 0 HA GLN A 10 16.192 11.521 2.303 1.00 34.53 H new ATOM 0 HB2 GLN A 10 17.282 8.766 2.893 1.00 22.30 H new ATOM 0 HB3 GLN A 10 16.861 9.201 1.248 1.00 22.30 H new ATOM 0 HG2 GLN A 10 18.349 11.356 1.832 1.00 51.20 H new ATOM 0 HG3 GLN A 10 19.057 10.251 2.992 1.00 51.20 H new ATOM 0 HE21 GLN A 10 20.673 11.242 1.055 1.00 51.13 H new ATOM 0 HE22 GLN A 10 21.051 9.997 -0.141 1.00 51.13 H new ATOM 160 N CYS A 11 13.692 10.245 3.152 1.00 41.42 N ATOM 161 CA CYS A 11 12.337 9.787 2.873 1.00 15.02 C ATOM 162 C CYS A 11 11.400 10.969 2.640 1.00 33.15 C ATOM 163 O CYS A 11 10.178 10.815 2.643 1.00 10.41 O ATOM 164 CB CYS A 11 11.817 8.931 4.030 1.00 24.21 C ATOM 165 SG CYS A 11 12.055 7.140 3.795 1.00 42.12 S ATOM 0 H CYS A 11 13.790 10.766 4.024 1.00 41.42 H new ATOM 0 HA CYS A 11 12.364 9.183 1.966 1.00 15.02 H new ATOM 0 HB2 CYS A 11 12.319 9.236 4.948 1.00 24.21 H new ATOM 0 HB3 CYS A 11 10.754 9.131 4.167 1.00 24.21 H new ATOM 170 N ILE A 12 11.981 12.147 2.439 1.00 20.34 N ATOM 171 CA ILE A 12 11.199 13.354 2.204 1.00 72.23 C ATOM 172 C ILE A 12 10.519 13.311 0.839 1.00 22.22 C ATOM 173 O ILE A 12 9.402 13.801 0.674 1.00 71.32 O ATOM 174 CB ILE A 12 12.075 14.618 2.289 1.00 75.21 C ATOM 175 CG1 ILE A 12 12.548 14.841 3.727 1.00 62.53 C ATOM 176 CG2 ILE A 12 11.306 15.830 1.785 1.00 75.10 C ATOM 177 CD1 ILE A 12 13.717 13.965 4.120 1.00 4.22 C ATOM 0 H ILE A 12 12.991 12.291 2.434 1.00 20.34 H new ATOM 0 HA ILE A 12 10.440 13.395 2.985 1.00 72.23 H new ATOM 0 HB ILE A 12 12.951 14.479 1.656 1.00 75.21 H new ATOM 0 HG12 ILE A 12 12.830 15.887 3.850 1.00 62.53 H new ATOM 0 HG13 ILE A 12 11.718 14.652 4.408 1.00 62.53 H new ATOM 0 HG21 ILE A 12 11.938 16.715 1.851 1.00 75.10 H new ATOM 0 HG22 ILE A 12 11.014 15.670 0.747 1.00 75.10 H new ATOM 0 HG23 ILE A 12 10.414 15.974 2.395 1.00 75.10 H new ATOM 0 HD11 ILE A 12 13.999 14.176 5.151 1.00 4.22 H new ATOM 0 HD12 ILE A 12 13.433 12.917 4.029 1.00 4.22 H new ATOM 0 HD13 ILE A 12 14.562 14.170 3.463 1.00 4.22 H new ATOM 189 N LYS A 13 11.200 12.720 -0.136 1.00 64.34 N ATOM 190 CA LYS A 13 10.663 12.609 -1.487 1.00 73.32 C ATOM 191 C LYS A 13 9.312 11.900 -1.479 1.00 22.44 C ATOM 192 O LYS A 13 8.293 12.450 -1.896 1.00 33.44 O ATOM 193 CB LYS A 13 11.642 11.852 -2.388 1.00 1.35 C ATOM 194 CG LYS A 13 12.429 12.754 -3.323 1.00 73.22 C ATOM 195 CD LYS A 13 13.216 11.948 -4.343 1.00 51.10 C ATOM 196 CE LYS A 13 12.999 12.471 -5.755 1.00 15.24 C ATOM 197 NZ LYS A 13 13.593 13.823 -5.943 1.00 3.32 N ATOM 0 H LYS A 13 12.126 12.310 -0.016 1.00 64.34 H new ATOM 0 HA LYS A 13 10.523 13.617 -1.879 1.00 73.32 H new ATOM 0 HB2 LYS A 13 12.339 11.293 -1.764 1.00 1.35 H new ATOM 0 HB3 LYS A 13 11.089 11.123 -2.980 1.00 1.35 H new ATOM 0 HG2 LYS A 13 11.746 13.429 -3.839 1.00 73.22 H new ATOM 0 HG3 LYS A 13 13.112 13.374 -2.743 1.00 73.22 H new ATOM 0 HD2 LYS A 13 14.278 11.987 -4.099 1.00 51.10 H new ATOM 0 HD3 LYS A 13 12.916 10.901 -4.291 1.00 51.10 H new ATOM 0 HE2 LYS A 13 13.440 11.778 -6.471 1.00 15.24 H new ATOM 0 HE3 LYS A 13 11.931 12.511 -5.967 1.00 15.24 H new ATOM 0 HZ1 LYS A 13 13.424 14.144 -6.918 1.00 3.32 H new ATOM 0 HZ2 LYS A 13 13.154 14.491 -5.277 1.00 3.32 H new ATOM 0 HZ3 LYS A 13 14.617 13.780 -5.765 1.00 3.32 H new ATOM 211 N PRO A 14 9.302 10.650 -0.991 1.00 61.15 N ATOM 212 CA PRO A 14 8.083 9.840 -0.915 1.00 54.00 C ATOM 213 C PRO A 14 7.105 10.361 0.133 1.00 43.31 C ATOM 214 O PRO A 14 5.971 9.891 0.228 1.00 63.52 O ATOM 215 CB PRO A 14 8.601 8.455 -0.521 1.00 30.23 C ATOM 216 CG PRO A 14 9.887 8.718 0.183 1.00 22.14 C ATOM 217 CD PRO A 14 10.480 9.932 -0.477 1.00 62.43 C ATOM 0 HA PRO A 14 7.527 9.851 -1.853 1.00 54.00 H new ATOM 0 HB2 PRO A 14 7.894 7.937 0.127 1.00 30.23 H new ATOM 0 HB3 PRO A 14 8.751 7.824 -1.397 1.00 30.23 H new ATOM 0 HG2 PRO A 14 9.721 8.894 1.246 1.00 22.14 H new ATOM 0 HG3 PRO A 14 10.558 7.863 0.102 1.00 22.14 H new ATOM 0 HD2 PRO A 14 11.044 10.539 0.231 1.00 62.43 H new ATOM 0 HD3 PRO A 14 11.166 9.659 -1.279 1.00 62.43 H new ATOM 225 N CYS A 15 7.551 11.336 0.918 1.00 2.11 N ATOM 226 CA CYS A 15 6.716 11.922 1.960 1.00 43.02 C ATOM 227 C CYS A 15 6.763 13.446 1.902 1.00 44.25 C ATOM 228 O CYS A 15 6.881 14.115 2.929 1.00 72.14 O ATOM 229 CB CYS A 15 7.171 11.439 3.339 1.00 52.14 C ATOM 230 SG CYS A 15 7.291 9.628 3.490 1.00 72.34 S ATOM 0 H CYS A 15 8.486 11.737 0.852 1.00 2.11 H new ATOM 0 HA CYS A 15 5.688 11.601 1.791 1.00 43.02 H new ATOM 0 HB2 CYS A 15 8.144 11.877 3.563 1.00 52.14 H new ATOM 0 HB3 CYS A 15 6.474 11.810 4.090 1.00 52.14 H new ATOM 235 N LYS A 16 6.671 13.990 0.693 1.00 72.54 N ATOM 236 CA LYS A 16 6.701 15.434 0.498 1.00 10.31 C ATOM 237 C LYS A 16 5.303 16.030 0.626 1.00 34.15 C ATOM 238 O LYS A 16 5.114 17.060 1.273 1.00 15.31 O ATOM 239 CB LYS A 16 7.287 15.773 -0.874 1.00 70.35 C ATOM 240 CG LYS A 16 7.851 17.180 -0.965 1.00 1.12 C ATOM 241 CD LYS A 16 8.406 17.471 -2.349 1.00 74.22 C ATOM 242 CE LYS A 16 9.855 17.027 -2.474 1.00 1.04 C ATOM 243 NZ LYS A 16 10.534 17.669 -3.633 1.00 4.44 N ATOM 0 H LYS A 16 6.575 13.451 -0.168 1.00 72.54 H new ATOM 0 HA LYS A 16 7.334 15.866 1.273 1.00 10.31 H new ATOM 0 HB2 LYS A 16 8.076 15.059 -1.109 1.00 70.35 H new ATOM 0 HB3 LYS A 16 6.512 15.652 -1.631 1.00 70.35 H new ATOM 0 HG2 LYS A 16 7.070 17.902 -0.726 1.00 1.12 H new ATOM 0 HG3 LYS A 16 8.639 17.306 -0.222 1.00 1.12 H new ATOM 0 HD2 LYS A 16 7.802 16.960 -3.099 1.00 74.22 H new ATOM 0 HD3 LYS A 16 8.333 18.539 -2.554 1.00 74.22 H new ATOM 0 HE2 LYS A 16 10.391 17.273 -1.557 1.00 1.04 H new ATOM 0 HE3 LYS A 16 9.894 15.943 -2.585 1.00 1.04 H new ATOM 0 HZ1 LYS A 16 11.519 17.340 -3.684 1.00 4.44 H new ATOM 0 HZ2 LYS A 16 10.038 17.413 -4.511 1.00 4.44 H new ATOM 0 HZ3 LYS A 16 10.519 18.702 -3.515 1.00 4.44 H new ATOM 257 N ASP A 17 4.326 15.375 0.008 1.00 25.52 N ATOM 258 CA ASP A 17 2.945 15.838 0.056 1.00 54.13 C ATOM 259 C ASP A 17 2.440 15.896 1.494 1.00 1.31 C ATOM 260 O ASP A 17 1.504 16.632 1.805 1.00 52.14 O ATOM 261 CB ASP A 17 2.047 14.920 -0.776 1.00 4.02 C ATOM 262 CG ASP A 17 0.645 15.472 -0.937 1.00 52.31 C ATOM 263 OD1 ASP A 17 0.509 16.611 -1.431 1.00 1.13 O ATOM 264 OD2 ASP A 17 -0.317 14.766 -0.569 1.00 14.12 O ATOM 0 H ASP A 17 4.466 14.521 -0.532 1.00 25.52 H new ATOM 0 HA ASP A 17 2.911 16.844 -0.363 1.00 54.13 H new ATOM 0 HB2 ASP A 17 2.493 14.776 -1.760 1.00 4.02 H new ATOM 0 HB3 ASP A 17 1.996 13.940 -0.302 1.00 4.02 H new ATOM 269 N ALA A 18 3.067 15.115 2.368 1.00 75.24 N ATOM 270 CA ALA A 18 2.682 15.078 3.773 1.00 12.21 C ATOM 271 C ALA A 18 3.483 16.088 4.588 1.00 52.00 C ATOM 272 O ALA A 18 3.046 16.529 5.650 1.00 3.12 O ATOM 273 CB ALA A 18 2.869 13.677 4.335 1.00 35.31 C ATOM 0 H ALA A 18 3.844 14.499 2.127 1.00 75.24 H new ATOM 0 HA ALA A 18 1.628 15.348 3.843 1.00 12.21 H new ATOM 0 HB1 ALA A 18 2.578 13.664 5.385 1.00 35.31 H new ATOM 0 HB2 ALA A 18 2.248 12.976 3.778 1.00 35.31 H new ATOM 0 HB3 ALA A 18 3.916 13.386 4.245 1.00 35.31 H new ATOM 279 N GLY A 19 4.659 16.450 4.083 1.00 35.22 N ATOM 280 CA GLY A 19 5.502 17.405 4.778 1.00 20.52 C ATOM 281 C GLY A 19 6.007 16.874 6.105 1.00 33.24 C ATOM 282 O GLY A 19 6.369 17.646 6.992 1.00 23.25 O ATOM 0 H GLY A 19 5.042 16.099 3.205 1.00 35.22 H new ATOM 0 HA2 GLY A 19 6.352 17.662 4.146 1.00 20.52 H new ATOM 0 HA3 GLY A 19 4.941 18.324 4.948 1.00 20.52 H new ATOM 286 N MET A 20 6.029 15.552 6.243 1.00 54.14 N ATOM 287 CA MET A 20 6.492 14.919 7.472 1.00 2.40 C ATOM 288 C MET A 20 7.869 15.443 7.867 1.00 4.11 C ATOM 289 O MET A 20 8.521 16.147 7.095 1.00 12.03 O ATOM 290 CB MET A 20 6.541 13.400 7.302 1.00 61.22 C ATOM 291 CG MET A 20 7.691 12.923 6.430 1.00 23.41 C ATOM 292 SD MET A 20 9.133 12.428 7.393 1.00 64.32 S ATOM 293 CE MET A 20 10.412 12.483 6.140 1.00 42.41 C ATOM 0 H MET A 20 5.731 14.899 5.518 1.00 54.14 H new ATOM 0 HA MET A 20 5.787 15.165 8.266 1.00 2.40 H new ATOM 0 HB2 MET A 20 6.624 12.935 8.284 1.00 61.22 H new ATOM 0 HB3 MET A 20 5.601 13.061 6.867 1.00 61.22 H new ATOM 0 HG2 MET A 20 7.357 12.081 5.824 1.00 23.41 H new ATOM 0 HG3 MET A 20 7.974 13.719 5.741 1.00 23.41 H new ATOM 0 HE1 MET A 20 11.076 11.627 6.260 1.00 42.41 H new ATOM 0 HE2 MET A 20 9.954 12.451 5.151 1.00 42.41 H new ATOM 0 HE3 MET A 20 10.985 13.404 6.245 1.00 42.41 H new ATOM 303 N ARG A 21 8.306 15.095 9.073 1.00 2.21 N ATOM 304 CA ARG A 21 9.605 15.532 9.570 1.00 23.24 C ATOM 305 C ARG A 21 10.474 14.335 9.945 1.00 64.24 C ATOM 306 O ARG A 21 11.692 14.358 9.765 1.00 3.42 O ATOM 307 CB ARG A 21 9.429 16.447 10.783 1.00 4.15 C ATOM 308 CG ARG A 21 8.778 17.780 10.452 1.00 61.33 C ATOM 309 CD ARG A 21 8.794 18.720 11.647 1.00 54.24 C ATOM 310 NE ARG A 21 8.242 20.032 11.318 1.00 44.02 N ATOM 311 CZ ARG A 21 8.100 21.012 12.203 1.00 13.10 C ATOM 312 NH1 ARG A 21 8.466 20.829 13.464 1.00 0.31 N ATOM 313 NH2 ARG A 21 7.590 22.178 11.827 1.00 0.23 N ATOM 0 H ARG A 21 7.780 14.512 9.724 1.00 2.21 H new ATOM 0 HA ARG A 21 10.103 16.086 8.774 1.00 23.24 H new ATOM 0 HB2 ARG A 21 8.825 15.933 11.530 1.00 4.15 H new ATOM 0 HB3 ARG A 21 10.404 16.631 11.233 1.00 4.15 H new ATOM 0 HG2 ARG A 21 9.301 18.244 9.616 1.00 61.33 H new ATOM 0 HG3 ARG A 21 7.749 17.614 10.132 1.00 61.33 H new ATOM 0 HD2 ARG A 21 8.221 18.279 12.463 1.00 54.24 H new ATOM 0 HD3 ARG A 21 9.818 18.836 12.003 1.00 54.24 H new ATOM 0 HE ARG A 21 7.950 20.205 10.356 1.00 44.02 H new ATOM 0 HH11 ARG A 21 8.858 19.934 13.757 1.00 0.31 H new ATOM 0 HH12 ARG A 21 8.356 21.583 14.142 1.00 0.31 H new ATOM 0 HH21 ARG A 21 7.307 22.322 10.858 1.00 0.23 H new ATOM 0 HH22 ARG A 21 7.481 22.930 12.507 1.00 0.23 H new ATOM 327 N PHE A 22 9.840 13.290 10.466 1.00 64.31 N ATOM 328 CA PHE A 22 10.556 12.084 10.867 1.00 34.20 C ATOM 329 C PHE A 22 9.837 10.834 10.367 1.00 21.14 C ATOM 330 O PHE A 22 8.654 10.877 10.032 1.00 63.24 O ATOM 331 CB PHE A 22 10.695 12.031 12.390 1.00 45.12 C ATOM 332 CG PHE A 22 11.172 13.321 12.993 1.00 12.51 C ATOM 333 CD1 PHE A 22 10.267 14.296 13.381 1.00 35.25 C ATOM 334 CD2 PHE A 22 12.525 13.560 13.171 1.00 10.33 C ATOM 335 CE1 PHE A 22 10.701 15.484 13.937 1.00 4.33 C ATOM 336 CE2 PHE A 22 12.966 14.747 13.727 1.00 73.51 C ATOM 337 CZ PHE A 22 12.053 15.710 14.109 1.00 0.23 C ATOM 0 H PHE A 22 8.832 13.254 10.620 1.00 64.31 H new ATOM 0 HA PHE A 22 11.549 12.115 10.419 1.00 34.20 H new ATOM 0 HB2 PHE A 22 9.731 11.770 12.826 1.00 45.12 H new ATOM 0 HB3 PHE A 22 11.391 11.235 12.656 1.00 45.12 H new ATOM 0 HD1 PHE A 22 9.209 14.125 13.247 1.00 35.25 H new ATOM 0 HD2 PHE A 22 13.243 12.811 12.872 1.00 10.33 H new ATOM 0 HE1 PHE A 22 9.985 16.235 14.237 1.00 4.33 H new ATOM 0 HE2 PHE A 22 14.023 14.921 13.862 1.00 73.51 H new ATOM 0 HZ PHE A 22 12.395 16.638 14.542 1.00 0.23 H new ATOM 347 N GLY A 23 10.562 9.720 10.321 1.00 43.32 N ATOM 348 CA GLY A 23 9.979 8.474 9.861 1.00 72.25 C ATOM 349 C GLY A 23 10.635 7.260 10.488 1.00 60.01 C ATOM 350 O GLY A 23 11.276 7.362 11.534 1.00 42.20 O ATOM 0 H GLY A 23 11.543 9.659 10.594 1.00 43.32 H new ATOM 0 HA2 GLY A 23 8.914 8.468 10.093 1.00 72.25 H new ATOM 0 HA3 GLY A 23 10.070 8.413 8.777 1.00 72.25 H new ATOM 354 N LYS A 24 10.474 6.106 9.849 1.00 2.01 N ATOM 355 CA LYS A 24 11.055 4.866 10.350 1.00 2.11 C ATOM 356 C LYS A 24 11.142 3.820 9.244 1.00 64.05 C ATOM 357 O LYS A 24 10.166 3.564 8.538 1.00 13.45 O ATOM 358 CB LYS A 24 10.224 4.324 11.515 1.00 22.41 C ATOM 359 CG LYS A 24 10.794 3.057 12.131 1.00 52.33 C ATOM 360 CD LYS A 24 11.724 3.371 13.290 1.00 22.25 C ATOM 361 CE LYS A 24 13.181 3.370 12.852 1.00 12.24 C ATOM 362 NZ LYS A 24 13.789 2.014 12.951 1.00 51.54 N ATOM 0 H LYS A 24 9.946 6.004 8.983 1.00 2.01 H new ATOM 0 HA LYS A 24 12.064 5.083 10.701 1.00 2.11 H new ATOM 0 HB2 LYS A 24 10.150 5.091 12.286 1.00 22.41 H new ATOM 0 HB3 LYS A 24 9.211 4.124 11.166 1.00 22.41 H new ATOM 0 HG2 LYS A 24 9.979 2.422 12.479 1.00 52.33 H new ATOM 0 HG3 LYS A 24 11.335 2.493 11.371 1.00 52.33 H new ATOM 0 HD2 LYS A 24 11.470 4.345 13.709 1.00 22.25 H new ATOM 0 HD3 LYS A 24 11.581 2.636 14.082 1.00 22.25 H new ATOM 0 HE2 LYS A 24 13.251 3.725 11.824 1.00 12.24 H new ATOM 0 HE3 LYS A 24 13.746 4.068 13.470 1.00 12.24 H new ATOM 0 HZ1 LYS A 24 14.782 2.055 12.644 1.00 51.54 H new ATOM 0 HZ2 LYS A 24 13.745 1.685 13.937 1.00 51.54 H new ATOM 0 HZ3 LYS A 24 13.265 1.353 12.342 1.00 51.54 H new ATOM 376 N CYS A 25 12.317 3.217 9.097 1.00 22.42 N ATOM 377 CA CYS A 25 12.532 2.197 8.077 1.00 1.24 C ATOM 378 C CYS A 25 12.383 0.798 8.667 1.00 23.33 C ATOM 379 O CYS A 25 13.138 0.405 9.557 1.00 73.44 O ATOM 380 CB CYS A 25 13.920 2.355 7.454 1.00 62.44 C ATOM 381 SG CYS A 25 14.394 0.993 6.341 1.00 60.45 S ATOM 0 H CYS A 25 13.136 3.417 9.672 1.00 22.42 H new ATOM 0 HA CYS A 25 11.776 2.327 7.302 1.00 1.24 H new ATOM 0 HB2 CYS A 25 13.953 3.292 6.898 1.00 62.44 H new ATOM 0 HB3 CYS A 25 14.658 2.432 8.252 1.00 62.44 H new ATOM 386 N MET A 26 11.405 0.051 8.165 1.00 23.13 N ATOM 387 CA MET A 26 11.158 -1.305 8.641 1.00 24.24 C ATOM 388 C MET A 26 10.225 -2.053 7.694 1.00 2.51 C ATOM 389 O MET A 26 9.469 -1.440 6.941 1.00 3.24 O ATOM 390 CB MET A 26 10.558 -1.273 10.048 1.00 33.30 C ATOM 391 CG MET A 26 10.654 -2.602 10.780 1.00 3.14 C ATOM 392 SD MET A 26 10.271 -2.457 12.536 1.00 1.52 S ATOM 393 CE MET A 26 8.650 -3.216 12.593 1.00 21.40 C ATOM 0 H MET A 26 10.771 0.362 7.429 1.00 23.13 H new ATOM 0 HA MET A 26 12.112 -1.831 8.673 1.00 24.24 H new ATOM 0 HB2 MET A 26 11.067 -0.507 10.634 1.00 33.30 H new ATOM 0 HB3 MET A 26 9.510 -0.979 9.981 1.00 33.30 H new ATOM 0 HG2 MET A 26 9.970 -3.316 10.321 1.00 3.14 H new ATOM 0 HG3 MET A 26 11.660 -3.005 10.664 1.00 3.14 H new ATOM 0 HE1 MET A 26 8.278 -3.202 13.617 1.00 21.40 H new ATOM 0 HE2 MET A 26 7.966 -2.662 11.951 1.00 21.40 H new ATOM 0 HE3 MET A 26 8.719 -4.247 12.246 1.00 21.40 H new ATOM 403 N ASN A 27 10.284 -3.380 7.737 1.00 2.41 N ATOM 404 CA ASN A 27 9.444 -4.210 6.881 1.00 25.15 C ATOM 405 C ASN A 27 9.644 -3.853 5.412 1.00 63.23 C ATOM 406 O ASN A 27 8.693 -3.838 4.630 1.00 42.11 O ATOM 407 CB ASN A 27 7.972 -4.045 7.262 1.00 32.43 C ATOM 408 CG ASN A 27 7.087 -5.097 6.620 1.00 5.22 C ATOM 409 OD1 ASN A 27 7.571 -6.122 6.140 1.00 45.23 O ATOM 410 ND2 ASN A 27 5.783 -4.846 6.609 1.00 24.42 N ATOM 0 H ASN A 27 10.904 -3.903 8.355 1.00 2.41 H new ATOM 0 HA ASN A 27 9.736 -5.250 7.026 1.00 25.15 H new ATOM 0 HB2 ASN A 27 7.871 -4.102 8.346 1.00 32.43 H new ATOM 0 HB3 ASN A 27 7.631 -3.054 6.962 1.00 32.43 H new ATOM 0 HD21 ASN A 27 5.138 -5.517 6.191 1.00 24.42 H new ATOM 0 HD22 ASN A 27 5.426 -3.983 7.019 1.00 24.42 H new ATOM 417 N LYS A 28 10.888 -3.567 5.042 1.00 51.01 N ATOM 418 CA LYS A 28 11.215 -3.212 3.666 1.00 0.20 C ATOM 419 C LYS A 28 10.374 -2.030 3.194 1.00 34.24 C ATOM 420 O LYS A 28 10.135 -1.863 1.998 1.00 0.42 O ATOM 421 CB LYS A 28 10.993 -4.411 2.742 1.00 60.05 C ATOM 422 CG LYS A 28 12.112 -5.436 2.796 1.00 64.23 C ATOM 423 CD LYS A 28 11.910 -6.424 3.933 1.00 53.42 C ATOM 424 CE LYS A 28 12.619 -7.741 3.660 1.00 74.32 C ATOM 425 NZ LYS A 28 11.948 -8.519 2.581 1.00 1.30 N ATOM 0 H LYS A 28 11.687 -3.574 5.676 1.00 51.01 H new ATOM 0 HA LYS A 28 12.266 -2.924 3.631 1.00 0.20 H new ATOM 0 HB2 LYS A 28 10.054 -4.896 3.009 1.00 60.05 H new ATOM 0 HB3 LYS A 28 10.887 -4.055 1.717 1.00 60.05 H new ATOM 0 HG2 LYS A 28 12.159 -5.974 1.849 1.00 64.23 H new ATOM 0 HG3 LYS A 28 13.067 -4.926 2.921 1.00 64.23 H new ATOM 0 HD2 LYS A 28 12.285 -5.993 4.861 1.00 53.42 H new ATOM 0 HD3 LYS A 28 10.844 -6.606 4.074 1.00 53.42 H new ATOM 0 HE2 LYS A 28 13.653 -7.545 3.377 1.00 74.32 H new ATOM 0 HE3 LYS A 28 12.646 -8.335 4.573 1.00 74.32 H new ATOM 0 HZ1 LYS A 28 12.241 -9.515 2.638 1.00 1.30 H new ATOM 0 HZ2 LYS A 28 10.916 -8.455 2.697 1.00 1.30 H new ATOM 0 HZ3 LYS A 28 12.217 -8.131 1.654 1.00 1.30 H new ATOM 439 N LYS A 29 9.927 -1.212 4.141 1.00 22.24 N ATOM 440 CA LYS A 29 9.115 -0.044 3.824 1.00 74.05 C ATOM 441 C LYS A 29 9.487 1.136 4.715 1.00 15.41 C ATOM 442 O LYS A 29 9.945 0.955 5.844 1.00 54.14 O ATOM 443 CB LYS A 29 7.629 -0.371 3.986 1.00 35.31 C ATOM 444 CG LYS A 29 6.715 0.524 3.167 1.00 43.20 C ATOM 445 CD LYS A 29 5.309 0.562 3.742 1.00 4.51 C ATOM 446 CE LYS A 29 4.568 -0.741 3.490 1.00 62.45 C ATOM 447 NZ LYS A 29 3.158 -0.678 3.963 1.00 74.33 N ATOM 0 H LYS A 29 10.114 -1.337 5.136 1.00 22.24 H new ATOM 0 HA LYS A 29 9.309 0.231 2.787 1.00 74.05 H new ATOM 0 HB2 LYS A 29 7.461 -1.409 3.698 1.00 35.31 H new ATOM 0 HB3 LYS A 29 7.360 -0.285 5.039 1.00 35.31 H new ATOM 0 HG2 LYS A 29 7.124 1.534 3.138 1.00 43.20 H new ATOM 0 HG3 LYS A 29 6.679 0.165 2.139 1.00 43.20 H new ATOM 0 HD2 LYS A 29 5.358 0.752 4.814 1.00 4.51 H new ATOM 0 HD3 LYS A 29 4.755 1.389 3.297 1.00 4.51 H new ATOM 0 HE2 LYS A 29 4.584 -0.967 2.424 1.00 62.45 H new ATOM 0 HE3 LYS A 29 5.085 -1.556 3.996 1.00 62.45 H new ATOM 0 HZ1 LYS A 29 2.687 -1.586 3.773 1.00 74.33 H new ATOM 0 HZ2 LYS A 29 3.143 -0.487 4.985 1.00 74.33 H new ATOM 0 HZ3 LYS A 29 2.657 0.083 3.462 1.00 74.33 H new ATOM 461 N CYS A 30 9.285 2.346 4.202 1.00 24.34 N ATOM 462 CA CYS A 30 9.598 3.556 4.952 1.00 43.41 C ATOM 463 C CYS A 30 8.324 4.238 5.442 1.00 73.42 C ATOM 464 O CYS A 30 7.447 4.581 4.649 1.00 42.34 O ATOM 465 CB CYS A 30 10.406 4.524 4.084 1.00 33.03 C ATOM 466 SG CYS A 30 10.682 6.154 4.849 1.00 53.45 S ATOM 0 H CYS A 30 8.906 2.514 3.270 1.00 24.34 H new ATOM 0 HA CYS A 30 10.193 3.272 5.820 1.00 43.41 H new ATOM 0 HB2 CYS A 30 11.372 4.073 3.857 1.00 33.03 H new ATOM 0 HB3 CYS A 30 9.888 4.663 3.135 1.00 33.03 H new ATOM 471 N ARG A 31 8.229 4.429 6.753 1.00 14.54 N ATOM 472 CA ARG A 31 7.062 5.068 7.349 1.00 14.54 C ATOM 473 C ARG A 31 7.335 6.543 7.634 1.00 72.52 C ATOM 474 O ARG A 31 8.461 6.927 7.949 1.00 25.30 O ATOM 475 CB ARG A 31 6.667 4.353 8.643 1.00 51.22 C ATOM 476 CG ARG A 31 6.731 2.838 8.545 1.00 70.34 C ATOM 477 CD ARG A 31 6.272 2.176 9.834 1.00 14.04 C ATOM 478 NE ARG A 31 4.884 2.503 10.153 1.00 24.33 N ATOM 479 CZ ARG A 31 3.843 2.011 9.491 1.00 12.24 C ATOM 480 NH1 ARG A 31 4.031 1.175 8.480 1.00 74.21 N ATOM 481 NH2 ARG A 31 2.610 2.356 9.841 1.00 22.23 N ATOM 0 H ARG A 31 8.946 4.151 7.423 1.00 14.54 H new ATOM 0 HA ARG A 31 6.239 4.999 6.638 1.00 14.54 H new ATOM 0 HB2 ARG A 31 7.324 4.685 9.447 1.00 51.22 H new ATOM 0 HB3 ARG A 31 5.654 4.649 8.917 1.00 51.22 H new ATOM 0 HG2 ARG A 31 6.106 2.499 7.718 1.00 70.34 H new ATOM 0 HG3 ARG A 31 7.752 2.530 8.320 1.00 70.34 H new ATOM 0 HD2 ARG A 31 6.378 1.095 9.744 1.00 14.04 H new ATOM 0 HD3 ARG A 31 6.917 2.493 10.654 1.00 14.04 H new ATOM 0 HE ARG A 31 4.705 3.144 10.926 1.00 24.33 H new ATOM 0 HH11 ARG A 31 4.977 0.908 8.208 1.00 74.21 H new ATOM 0 HH12 ARG A 31 3.230 0.799 7.974 1.00 74.21 H new ATOM 0 HH21 ARG A 31 2.462 2.999 10.619 1.00 22.23 H new ATOM 0 HH22 ARG A 31 1.811 1.978 9.332 1.00 22.23 H new ATOM 495 N CYS A 32 6.297 7.364 7.520 1.00 54.02 N ATOM 496 CA CYS A 32 6.423 8.796 7.763 1.00 24.23 C ATOM 497 C CYS A 32 5.327 9.287 8.704 1.00 30.23 C ATOM 498 O CYS A 32 4.147 8.996 8.505 1.00 23.54 O ATOM 499 CB CYS A 32 6.361 9.566 6.443 1.00 15.41 C ATOM 500 SG CYS A 32 7.833 9.359 5.390 1.00 34.02 S ATOM 0 H CYS A 32 5.358 7.062 7.261 1.00 54.02 H new ATOM 0 HA CYS A 32 7.389 8.975 8.235 1.00 24.23 H new ATOM 0 HB2 CYS A 32 5.481 9.242 5.887 1.00 15.41 H new ATOM 0 HB3 CYS A 32 6.229 10.626 6.659 1.00 15.41 H new