USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 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+ -114:sc= -0.27 (180deg=-0.283) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -155:sc= -0.0145 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.208 K(o=0.21,f=-3.9!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 51:sc= 0.0934 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0818) USER MOD Single : A 20 MET CE :methyl 153:sc= -0.03 (180deg=-0.294) USER MOD Single : A 24 LYS NZ :NH3+ -106:sc= -0.125 (180deg=-1.99!) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.28 X(o=-0.28,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 0.988 0.365 0.840 1.00 43.32 N ATOM 2 CA ILE A 1 1.584 0.423 -0.489 1.00 52.24 C ATOM 3 C ILE A 1 3.026 -0.071 -0.468 1.00 22.15 C ATOM 4 O ILE A 1 3.751 0.141 0.503 1.00 0.44 O ATOM 5 CB ILE A 1 1.552 1.854 -1.059 1.00 33.22 C ATOM 6 CG1 ILE A 1 2.224 2.827 -0.089 1.00 4.32 C ATOM 7 CG2 ILE A 1 0.118 2.281 -1.338 1.00 24.14 C ATOM 8 CD1 ILE A 1 2.725 4.091 -0.752 1.00 0.53 C ATOM 0 H1 ILE A 1 0.222 -0.338 0.846 1.00 43.32 H new ATOM 0 H2 ILE A 1 1.713 0.093 1.534 1.00 43.32 H new ATOM 0 H3 ILE A 1 0.604 1.299 1.089 1.00 43.32 H new ATOM 0 HA ILE A 1 0.989 -0.228 -1.129 1.00 52.24 H new ATOM 0 HB ILE A 1 2.104 1.868 -1.999 1.00 33.22 H new ATOM 0 HG12 ILE A 1 1.515 3.094 0.695 1.00 4.32 H new ATOM 0 HG13 ILE A 1 3.061 2.324 0.396 1.00 4.32 H new ATOM 0 HG21 ILE A 1 0.112 3.294 -1.740 1.00 24.14 H new ATOM 0 HG22 ILE A 1 -0.330 1.600 -2.062 1.00 24.14 H new ATOM 0 HG23 ILE A 1 -0.456 2.255 -0.412 1.00 24.14 H new ATOM 0 HD11 ILE A 1 3.190 4.734 -0.005 1.00 0.53 H new ATOM 0 HD12 ILE A 1 3.458 3.835 -1.517 1.00 0.53 H new ATOM 0 HD13 ILE A 1 1.888 4.616 -1.213 1.00 0.53 H new ATOM 20 N ASN A 2 3.436 -0.730 -1.546 1.00 64.42 N ATOM 21 CA ASN A 2 4.793 -1.254 -1.652 1.00 24.13 C ATOM 22 C ASN A 2 5.798 -0.125 -1.860 1.00 53.34 C ATOM 23 O ASN A 2 5.914 0.423 -2.957 1.00 34.01 O ATOM 24 CB ASN A 2 4.888 -2.255 -2.805 1.00 72.10 C ATOM 25 CG ASN A 2 4.386 -1.678 -4.114 1.00 52.44 C ATOM 26 OD1 ASN A 2 3.214 -1.321 -4.240 1.00 22.13 O ATOM 27 ND2 ASN A 2 5.273 -1.583 -5.098 1.00 21.11 N ATOM 0 H ASN A 2 2.848 -0.914 -2.359 1.00 64.42 H new ATOM 0 HA ASN A 2 5.033 -1.762 -0.718 1.00 24.13 H new ATOM 0 HB2 ASN A 2 5.924 -2.571 -2.924 1.00 72.10 H new ATOM 0 HB3 ASN A 2 4.310 -3.145 -2.558 1.00 72.10 H new ATOM 0 HD21 ASN A 2 4.993 -1.202 -6.002 1.00 21.11 H new ATOM 0 HD22 ASN A 2 6.234 -1.891 -4.950 1.00 21.11 H new ATOM 34 N VAL A 3 6.523 0.219 -0.800 1.00 73.44 N ATOM 35 CA VAL A 3 7.519 1.281 -0.867 1.00 53.31 C ATOM 36 C VAL A 3 8.866 0.806 -0.334 1.00 14.44 C ATOM 37 O VAL A 3 8.930 0.021 0.612 1.00 35.41 O ATOM 38 CB VAL A 3 7.071 2.521 -0.070 1.00 22.33 C ATOM 39 CG1 VAL A 3 8.137 3.605 -0.125 1.00 30.44 C ATOM 40 CG2 VAL A 3 5.742 3.041 -0.596 1.00 42.12 C ATOM 0 H VAL A 3 6.439 -0.223 0.115 1.00 73.44 H new ATOM 0 HA VAL A 3 7.623 1.552 -1.918 1.00 53.31 H new ATOM 0 HB VAL A 3 6.935 2.232 0.972 1.00 22.33 H new ATOM 0 HG11 VAL A 3 7.803 4.473 0.443 1.00 30.44 H new ATOM 0 HG12 VAL A 3 9.064 3.225 0.304 1.00 30.44 H new ATOM 0 HG13 VAL A 3 8.308 3.894 -1.162 1.00 30.44 H new ATOM 0 HG21 VAL A 3 5.441 3.917 -0.021 1.00 42.12 H new ATOM 0 HG22 VAL A 3 5.848 3.315 -1.646 1.00 42.12 H new ATOM 0 HG23 VAL A 3 4.983 2.265 -0.498 1.00 42.12 H new ATOM 50 N LYS A 4 9.942 1.289 -0.946 1.00 34.22 N ATOM 51 CA LYS A 4 11.289 0.916 -0.533 1.00 3.15 C ATOM 52 C LYS A 4 11.547 1.324 0.915 1.00 72.44 C ATOM 53 O LYS A 4 10.706 1.960 1.550 1.00 11.31 O ATOM 54 CB LYS A 4 12.325 1.570 -1.450 1.00 23.23 C ATOM 55 CG LYS A 4 12.116 3.063 -1.637 1.00 61.51 C ATOM 56 CD LYS A 4 13.363 3.736 -2.185 1.00 70.03 C ATOM 57 CE LYS A 4 13.498 3.523 -3.685 1.00 55.33 C ATOM 58 NZ LYS A 4 14.365 4.556 -4.316 1.00 52.44 N ATOM 0 H LYS A 4 9.907 1.940 -1.730 1.00 34.22 H new ATOM 0 HA LYS A 4 11.378 -0.168 -0.608 1.00 3.15 H new ATOM 0 HB2 LYS A 4 13.320 1.400 -1.039 1.00 23.23 H new ATOM 0 HB3 LYS A 4 12.294 1.083 -2.424 1.00 23.23 H new ATOM 0 HG2 LYS A 4 11.281 3.232 -2.317 1.00 61.51 H new ATOM 0 HG3 LYS A 4 11.846 3.516 -0.683 1.00 61.51 H new ATOM 0 HD2 LYS A 4 13.326 4.804 -1.970 1.00 70.03 H new ATOM 0 HD3 LYS A 4 14.244 3.340 -1.679 1.00 70.03 H new ATOM 0 HE2 LYS A 4 13.914 2.534 -3.875 1.00 55.33 H new ATOM 0 HE3 LYS A 4 12.510 3.547 -4.146 1.00 55.33 H new ATOM 0 HZ1 LYS A 4 14.432 4.376 -5.338 1.00 52.44 H new ATOM 0 HZ2 LYS A 4 13.955 5.498 -4.156 1.00 52.44 H new ATOM 0 HZ3 LYS A 4 15.315 4.516 -3.895 1.00 52.44 H new ATOM 72 N CYS A 5 12.715 0.954 1.430 1.00 54.03 N ATOM 73 CA CYS A 5 13.084 1.282 2.801 1.00 20.34 C ATOM 74 C CYS A 5 14.369 2.105 2.837 1.00 35.30 C ATOM 75 O CYS A 5 15.267 1.908 2.019 1.00 70.11 O ATOM 76 CB CYS A 5 13.261 0.003 3.623 1.00 4.42 C ATOM 77 SG CYS A 5 12.833 0.186 5.384 1.00 3.34 S ATOM 0 H CYS A 5 13.422 0.427 0.918 1.00 54.03 H new ATOM 0 HA CYS A 5 12.280 1.877 3.235 1.00 20.34 H new ATOM 0 HB2 CYS A 5 12.643 -0.783 3.190 1.00 4.42 H new ATOM 0 HB3 CYS A 5 14.297 -0.326 3.544 1.00 4.42 H new ATOM 82 N SER A 6 14.448 3.027 3.791 1.00 74.10 N ATOM 83 CA SER A 6 15.620 3.883 3.932 1.00 60.53 C ATOM 84 C SER A 6 15.473 4.812 5.132 1.00 10.33 C ATOM 85 O SER A 6 14.371 5.018 5.642 1.00 33.32 O ATOM 86 CB SER A 6 15.834 4.704 2.659 1.00 14.30 C ATOM 87 OG SER A 6 14.609 5.232 2.181 1.00 15.44 O ATOM 0 H SER A 6 13.714 3.200 4.478 1.00 74.10 H new ATOM 0 HA SER A 6 16.488 3.245 4.094 1.00 60.53 H new ATOM 0 HB2 SER A 6 16.531 5.518 2.860 1.00 14.30 H new ATOM 0 HB3 SER A 6 16.288 4.078 1.891 1.00 14.30 H new ATOM 0 HG SER A 6 14.145 5.694 2.910 1.00 15.44 H new ATOM 93 N LEU A 7 16.592 5.372 5.579 1.00 13.23 N ATOM 94 CA LEU A 7 16.589 6.281 6.720 1.00 4.14 C ATOM 95 C LEU A 7 15.612 7.431 6.499 1.00 43.24 C ATOM 96 O LEU A 7 15.230 7.745 5.371 1.00 21.21 O ATOM 97 CB LEU A 7 17.996 6.831 6.962 1.00 41.30 C ATOM 98 CG LEU A 7 18.936 5.939 7.773 1.00 32.35 C ATOM 99 CD1 LEU A 7 20.340 6.522 7.795 1.00 61.14 C ATOM 100 CD2 LEU A 7 18.410 5.759 9.190 1.00 14.00 C ATOM 0 H LEU A 7 17.512 5.213 5.169 1.00 13.23 H new ATOM 0 HA LEU A 7 16.268 5.721 7.598 1.00 4.14 H new ATOM 0 HB2 LEU A 7 18.459 7.027 5.995 1.00 41.30 H new ATOM 0 HB3 LEU A 7 17.907 7.790 7.473 1.00 41.30 H new ATOM 0 HG LEU A 7 18.979 4.960 7.295 1.00 32.35 H new ATOM 0 HD11 LEU A 7 20.994 5.873 8.377 1.00 61.14 H new ATOM 0 HD12 LEU A 7 20.718 6.599 6.776 1.00 61.14 H new ATOM 0 HD13 LEU A 7 20.315 7.513 8.248 1.00 61.14 H new ATOM 0 HD21 LEU A 7 19.092 5.121 9.753 1.00 14.00 H new ATOM 0 HD22 LEU A 7 18.337 6.731 9.677 1.00 14.00 H new ATOM 0 HD23 LEU A 7 17.424 5.295 9.156 1.00 14.00 H new ATOM 112 N PRO A 8 15.199 8.077 7.599 1.00 41.41 N ATOM 113 CA PRO A 8 14.264 9.205 7.550 1.00 34.13 C ATOM 114 C PRO A 8 14.890 10.451 6.934 1.00 14.54 C ATOM 115 O PRO A 8 14.185 11.383 6.546 1.00 61.44 O ATOM 116 CB PRO A 8 13.925 9.449 9.023 1.00 30.41 C ATOM 117 CG PRO A 8 15.100 8.923 9.774 1.00 54.22 C ATOM 118 CD PRO A 8 15.614 7.757 8.975 1.00 12.52 C ATOM 0 HA PRO A 8 13.395 8.987 6.929 1.00 34.13 H new ATOM 0 HB2 PRO A 8 13.769 10.509 9.223 1.00 30.41 H new ATOM 0 HB3 PRO A 8 13.009 8.933 9.309 1.00 30.41 H new ATOM 0 HG2 PRO A 8 15.867 9.689 9.884 1.00 54.22 H new ATOM 0 HG3 PRO A 8 14.814 8.612 10.779 1.00 54.22 H new ATOM 0 HD2 PRO A 8 16.697 7.660 9.056 1.00 12.52 H new ATOM 0 HD3 PRO A 8 15.184 6.815 9.316 1.00 12.52 H new ATOM 126 N GLN A 9 16.216 10.461 6.849 1.00 51.34 N ATOM 127 CA GLN A 9 16.936 11.595 6.280 1.00 73.44 C ATOM 128 C GLN A 9 16.830 11.598 4.758 1.00 14.52 C ATOM 129 O GLN A 9 16.978 12.640 4.120 1.00 52.03 O ATOM 130 CB GLN A 9 18.406 11.555 6.700 1.00 11.11 C ATOM 131 CG GLN A 9 18.606 11.450 8.203 1.00 1.14 C ATOM 132 CD GLN A 9 20.064 11.298 8.589 1.00 64.34 C ATOM 133 OE1 GLN A 9 20.954 11.371 7.740 1.00 74.31 O ATOM 134 NE2 GLN A 9 20.318 11.085 9.875 1.00 61.24 N ATOM 0 H GLN A 9 16.814 9.698 7.166 1.00 51.34 H new ATOM 0 HA GLN A 9 16.482 12.510 6.660 1.00 73.44 H new ATOM 0 HB2 GLN A 9 18.890 10.706 6.217 1.00 11.11 H new ATOM 0 HB3 GLN A 9 18.904 12.455 6.337 1.00 11.11 H new ATOM 0 HG2 GLN A 9 18.198 12.340 8.683 1.00 1.14 H new ATOM 0 HG3 GLN A 9 18.043 10.597 8.582 1.00 1.14 H new ATOM 0 HE21 GLN A 9 19.550 11.032 10.544 1.00 61.24 H new ATOM 0 HE22 GLN A 9 21.281 10.975 10.193 1.00 61.24 H new ATOM 143 N GLN A 10 16.573 10.427 4.185 1.00 53.32 N ATOM 144 CA GLN A 10 16.448 10.297 2.738 1.00 61.41 C ATOM 145 C GLN A 10 15.054 9.813 2.353 1.00 31.11 C ATOM 146 O GLN A 10 14.860 9.233 1.284 1.00 35.35 O ATOM 147 CB GLN A 10 17.503 9.329 2.199 1.00 3.03 C ATOM 148 CG GLN A 10 18.865 9.970 1.988 1.00 4.22 C ATOM 149 CD GLN A 10 19.613 9.377 0.810 1.00 2.43 C ATOM 150 OE1 GLN A 10 20.195 8.297 0.910 1.00 70.33 O ATOM 151 NE2 GLN A 10 19.602 10.083 -0.314 1.00 53.34 N ATOM 0 H GLN A 10 16.447 9.555 4.700 1.00 53.32 H new ATOM 0 HA GLN A 10 16.606 11.280 2.295 1.00 61.41 H new ATOM 0 HB2 GLN A 10 17.607 8.495 2.893 1.00 3.03 H new ATOM 0 HB3 GLN A 10 17.155 8.915 1.253 1.00 3.03 H new ATOM 0 HG2 GLN A 10 18.738 11.041 1.831 1.00 4.22 H new ATOM 0 HG3 GLN A 10 19.463 9.849 2.891 1.00 4.22 H new ATOM 0 HE21 GLN A 10 19.106 10.974 -0.352 1.00 53.34 H new ATOM 0 HE22 GLN A 10 20.089 9.735 -1.140 1.00 53.34 H new ATOM 160 N CYS A 11 14.086 10.055 3.231 1.00 71.23 N ATOM 161 CA CYS A 11 12.709 9.644 2.984 1.00 22.51 C ATOM 162 C CYS A 11 11.829 10.850 2.672 1.00 54.10 C ATOM 163 O CYS A 11 10.602 10.772 2.749 1.00 40.54 O ATOM 164 CB CYS A 11 12.154 8.893 4.196 1.00 1.24 C ATOM 165 SG CYS A 11 12.197 7.079 4.032 1.00 52.52 S ATOM 0 H CYS A 11 14.230 10.534 4.120 1.00 71.23 H new ATOM 0 HA CYS A 11 12.704 8.980 2.120 1.00 22.51 H new ATOM 0 HB2 CYS A 11 12.723 9.181 5.080 1.00 1.24 H new ATOM 0 HB3 CYS A 11 11.124 9.207 4.364 1.00 1.24 H new ATOM 170 N ILE A 12 12.463 11.963 2.320 1.00 0.20 N ATOM 171 CA ILE A 12 11.738 13.185 1.995 1.00 12.10 C ATOM 172 C ILE A 12 10.983 13.042 0.678 1.00 51.42 C ATOM 173 O ILE A 12 9.886 13.579 0.516 1.00 23.53 O ATOM 174 CB ILE A 12 12.686 14.395 1.902 1.00 63.12 C ATOM 175 CG1 ILE A 12 13.244 14.741 3.284 1.00 51.11 C ATOM 176 CG2 ILE A 12 11.962 15.591 1.302 1.00 70.20 C ATOM 177 CD1 ILE A 12 14.374 13.837 3.723 1.00 30.25 C ATOM 0 H ILE A 12 13.478 12.044 2.253 1.00 0.20 H new ATOM 0 HA ILE A 12 11.026 13.354 2.803 1.00 12.10 H new ATOM 0 HB ILE A 12 13.519 14.135 1.249 1.00 63.12 H new ATOM 0 HG12 ILE A 12 13.597 15.772 3.277 1.00 51.11 H new ATOM 0 HG13 ILE A 12 12.439 14.685 4.017 1.00 51.11 H new ATOM 0 HG21 ILE A 12 12.646 16.438 1.243 1.00 70.20 H new ATOM 0 HG22 ILE A 12 11.610 15.339 0.302 1.00 70.20 H new ATOM 0 HG23 ILE A 12 11.111 15.854 1.931 1.00 70.20 H new ATOM 0 HD11 ILE A 12 14.720 14.141 4.711 1.00 30.25 H new ATOM 0 HD12 ILE A 12 14.021 12.807 3.763 1.00 30.25 H new ATOM 0 HD13 ILE A 12 15.197 13.911 3.012 1.00 30.25 H new ATOM 189 N LYS A 13 11.576 12.314 -0.262 1.00 4.40 N ATOM 190 CA LYS A 13 10.960 12.097 -1.565 1.00 51.14 C ATOM 191 C LYS A 13 9.573 11.480 -1.415 1.00 41.03 C ATOM 192 O LYS A 13 8.566 12.047 -1.839 1.00 52.21 O ATOM 193 CB LYS A 13 11.843 11.190 -2.425 1.00 40.03 C ATOM 194 CG LYS A 13 12.358 11.861 -3.687 1.00 11.11 C ATOM 195 CD LYS A 13 13.670 11.250 -4.148 1.00 23.42 C ATOM 196 CE LYS A 13 14.387 12.152 -5.140 1.00 63.14 C ATOM 197 NZ LYS A 13 13.792 12.062 -6.502 1.00 71.34 N ATOM 0 H LYS A 13 12.484 11.864 -0.145 1.00 4.40 H new ATOM 0 HA LYS A 13 10.857 13.065 -2.056 1.00 51.14 H new ATOM 0 HB2 LYS A 13 12.692 10.854 -1.830 1.00 40.03 H new ATOM 0 HB3 LYS A 13 11.276 10.301 -2.702 1.00 40.03 H new ATOM 0 HG2 LYS A 13 11.615 11.768 -4.479 1.00 11.11 H new ATOM 0 HG3 LYS A 13 12.497 12.926 -3.503 1.00 11.11 H new ATOM 0 HD2 LYS A 13 14.313 11.073 -3.286 1.00 23.42 H new ATOM 0 HD3 LYS A 13 13.479 10.281 -4.608 1.00 23.42 H new ATOM 0 HE2 LYS A 13 14.342 13.184 -4.791 1.00 63.14 H new ATOM 0 HE3 LYS A 13 15.441 11.877 -5.185 1.00 63.14 H new ATOM 0 HZ1 LYS A 13 14.309 12.691 -7.149 1.00 71.34 H new ATOM 0 HZ2 LYS A 13 13.858 11.083 -6.846 1.00 71.34 H new ATOM 0 HZ3 LYS A 13 12.793 12.349 -6.464 1.00 71.34 H new ATOM 211 N PRO A 14 9.517 10.291 -0.797 1.00 1.23 N ATOM 212 CA PRO A 14 8.259 9.573 -0.575 1.00 32.23 C ATOM 213 C PRO A 14 7.372 10.262 0.457 1.00 23.53 C ATOM 214 O PRO A 14 6.217 9.883 0.650 1.00 74.40 O ATOM 215 CB PRO A 14 8.717 8.206 -0.059 1.00 53.13 C ATOM 216 CG PRO A 14 10.053 8.459 0.549 1.00 13.13 C ATOM 217 CD PRO A 14 10.678 9.557 -0.266 1.00 0.01 C ATOM 0 HA PRO A 14 7.654 9.522 -1.480 1.00 32.23 H new ATOM 0 HB2 PRO A 14 8.018 7.805 0.675 1.00 53.13 H new ATOM 0 HB3 PRO A 14 8.782 7.479 -0.868 1.00 53.13 H new ATOM 0 HG2 PRO A 14 9.957 8.755 1.594 1.00 13.13 H new ATOM 0 HG3 PRO A 14 10.668 7.559 0.528 1.00 13.13 H new ATOM 0 HD2 PRO A 14 11.314 10.198 0.344 1.00 0.01 H new ATOM 0 HD3 PRO A 14 11.302 9.158 -1.066 1.00 0.01 H new ATOM 225 N CYS A 15 7.920 11.276 1.118 1.00 22.45 N ATOM 226 CA CYS A 15 7.180 12.018 2.131 1.00 14.03 C ATOM 227 C CYS A 15 7.151 13.508 1.801 1.00 32.43 C ATOM 228 O CYS A 15 7.134 14.353 2.696 1.00 41.30 O ATOM 229 CB CYS A 15 7.805 11.802 3.511 1.00 53.11 C ATOM 230 SG CYS A 15 7.702 10.086 4.113 1.00 13.05 S ATOM 0 H CYS A 15 8.875 11.603 0.970 1.00 22.45 H new ATOM 0 HA CYS A 15 6.156 11.646 2.142 1.00 14.03 H new ATOM 0 HB2 CYS A 15 8.853 12.101 3.474 1.00 53.11 H new ATOM 0 HB3 CYS A 15 7.311 12.458 4.228 1.00 53.11 H new ATOM 235 N LYS A 16 7.145 13.822 0.510 1.00 31.13 N ATOM 236 CA LYS A 16 7.117 15.208 0.060 1.00 55.31 C ATOM 237 C LYS A 16 5.683 15.720 -0.035 1.00 12.42 C ATOM 238 O LYS A 16 5.402 16.872 0.297 1.00 51.21 O ATOM 239 CB LYS A 16 7.807 15.339 -1.300 1.00 33.33 C ATOM 240 CG LYS A 16 7.128 14.548 -2.405 1.00 21.23 C ATOM 241 CD LYS A 16 8.057 14.333 -3.588 1.00 21.43 C ATOM 242 CE LYS A 16 8.187 15.592 -4.431 1.00 75.31 C ATOM 243 NZ LYS A 16 6.962 15.846 -5.239 1.00 50.34 N ATOM 0 H LYS A 16 7.159 13.135 -0.243 1.00 31.13 H new ATOM 0 HA LYS A 16 7.653 15.812 0.792 1.00 55.31 H new ATOM 0 HB2 LYS A 16 7.837 16.391 -1.583 1.00 33.33 H new ATOM 0 HB3 LYS A 16 8.840 15.005 -1.208 1.00 33.33 H new ATOM 0 HG2 LYS A 16 6.803 13.583 -2.016 1.00 21.23 H new ATOM 0 HG3 LYS A 16 6.233 15.076 -2.735 1.00 21.23 H new ATOM 0 HD2 LYS A 16 9.041 14.031 -3.229 1.00 21.43 H new ATOM 0 HD3 LYS A 16 7.679 13.518 -4.205 1.00 21.43 H new ATOM 0 HE2 LYS A 16 8.377 16.446 -3.781 1.00 75.31 H new ATOM 0 HE3 LYS A 16 9.047 15.498 -5.094 1.00 75.31 H new ATOM 0 HZ1 LYS A 16 7.158 16.585 -5.944 1.00 50.34 H new ATOM 0 HZ2 LYS A 16 6.678 14.971 -5.724 1.00 50.34 H new ATOM 0 HZ3 LYS A 16 6.193 16.160 -4.614 1.00 50.34 H new ATOM 257 N ASP A 17 4.780 14.858 -0.488 1.00 21.41 N ATOM 258 CA ASP A 17 3.375 15.222 -0.623 1.00 54.15 C ATOM 259 C ASP A 17 2.733 15.432 0.745 1.00 61.24 C ATOM 260 O ASP A 17 1.745 16.154 0.874 1.00 42.14 O ATOM 261 CB ASP A 17 2.617 14.140 -1.395 1.00 43.32 C ATOM 262 CG ASP A 17 3.355 13.695 -2.642 1.00 64.42 C ATOM 263 OD1 ASP A 17 4.197 12.778 -2.537 1.00 74.13 O ATOM 264 OD2 ASP A 17 3.093 14.263 -3.723 1.00 15.12 O ATOM 0 H ASP A 17 4.996 13.901 -0.768 1.00 21.41 H new ATOM 0 HA ASP A 17 3.320 16.159 -1.177 1.00 54.15 H new ATOM 0 HB2 ASP A 17 2.455 13.280 -0.745 1.00 43.32 H new ATOM 0 HB3 ASP A 17 1.633 14.518 -1.674 1.00 43.32 H new ATOM 269 N ALA A 18 3.301 14.794 1.763 1.00 44.41 N ATOM 270 CA ALA A 18 2.786 14.912 3.121 1.00 32.12 C ATOM 271 C ALA A 18 3.498 16.024 3.884 1.00 34.24 C ATOM 272 O ALA A 18 2.961 16.572 4.846 1.00 12.10 O ATOM 273 CB ALA A 18 2.930 13.588 3.857 1.00 62.11 C ATOM 0 H ALA A 18 4.118 14.190 1.673 1.00 44.41 H new ATOM 0 HA ALA A 18 1.728 15.169 3.061 1.00 32.12 H new ATOM 0 HB1 ALA A 18 2.541 13.691 4.870 1.00 62.11 H new ATOM 0 HB2 ALA A 18 2.370 12.816 3.330 1.00 62.11 H new ATOM 0 HB3 ALA A 18 3.982 13.308 3.899 1.00 62.11 H new ATOM 279 N GLY A 19 4.711 16.351 3.449 1.00 14.53 N ATOM 280 CA GLY A 19 5.476 17.396 4.104 1.00 44.00 C ATOM 281 C GLY A 19 5.990 16.972 5.466 1.00 72.34 C ATOM 282 O GLY A 19 6.285 17.812 6.315 1.00 55.54 O ATOM 0 H GLY A 19 5.177 15.911 2.655 1.00 14.53 H new ATOM 0 HA2 GLY A 19 6.319 17.675 3.472 1.00 44.00 H new ATOM 0 HA3 GLY A 19 4.853 18.283 4.214 1.00 44.00 H new ATOM 286 N MET A 20 6.096 15.664 5.675 1.00 35.41 N ATOM 287 CA MET A 20 6.576 15.130 6.944 1.00 25.21 C ATOM 288 C MET A 20 8.022 15.547 7.197 1.00 71.14 C ATOM 289 O MET A 20 8.606 16.298 6.415 1.00 25.53 O ATOM 290 CB MET A 20 6.464 13.604 6.955 1.00 3.03 C ATOM 291 CG MET A 20 5.059 13.096 6.677 1.00 31.02 C ATOM 292 SD MET A 20 4.176 12.636 8.181 1.00 44.12 S ATOM 293 CE MET A 20 2.877 11.603 7.508 1.00 0.02 C ATOM 0 H MET A 20 5.856 14.955 4.982 1.00 35.41 H new ATOM 0 HA MET A 20 5.954 15.538 7.740 1.00 25.21 H new ATOM 0 HB2 MET A 20 7.144 13.193 6.209 1.00 3.03 H new ATOM 0 HB3 MET A 20 6.791 13.231 7.925 1.00 3.03 H new ATOM 0 HG2 MET A 20 4.496 13.867 6.151 1.00 31.02 H new ATOM 0 HG3 MET A 20 5.114 12.233 6.014 1.00 31.02 H new ATOM 0 HE1 MET A 20 2.558 10.882 8.261 1.00 0.02 H new ATOM 0 HE2 MET A 20 2.030 12.225 7.220 1.00 0.02 H new ATOM 0 HE3 MET A 20 3.251 11.072 6.633 1.00 0.02 H new ATOM 303 N ARG A 21 8.592 15.056 8.292 1.00 21.10 N ATOM 304 CA ARG A 21 9.968 15.379 8.647 1.00 5.44 C ATOM 305 C ARG A 21 10.788 14.110 8.861 1.00 74.21 C ATOM 306 O ARG A 21 11.643 13.766 8.045 1.00 21.21 O ATOM 307 CB ARG A 21 10.002 16.240 9.912 1.00 64.30 C ATOM 308 CG ARG A 21 9.599 17.686 9.676 1.00 62.04 C ATOM 309 CD ARG A 21 9.827 18.537 10.915 1.00 53.31 C ATOM 310 NE ARG A 21 11.221 18.952 11.046 1.00 51.24 N ATOM 311 CZ ARG A 21 11.649 19.810 11.965 1.00 42.11 C ATOM 312 NH1 ARG A 21 10.796 20.341 12.830 1.00 21.30 N ATOM 313 NH2 ARG A 21 12.934 20.138 12.020 1.00 13.44 N ATOM 0 H ARG A 21 8.122 14.433 8.949 1.00 21.10 H new ATOM 0 HA ARG A 21 10.407 15.939 7.821 1.00 5.44 H new ATOM 0 HB2 ARG A 21 9.336 15.803 10.656 1.00 64.30 H new ATOM 0 HB3 ARG A 21 11.008 16.216 10.331 1.00 64.30 H new ATOM 0 HG2 ARG A 21 10.172 18.093 8.843 1.00 62.04 H new ATOM 0 HG3 ARG A 21 8.548 17.730 9.391 1.00 62.04 H new ATOM 0 HD2 ARG A 21 9.189 19.420 10.871 1.00 53.31 H new ATOM 0 HD3 ARG A 21 9.532 17.974 11.801 1.00 53.31 H new ATOM 0 HE ARG A 21 11.903 18.562 10.396 1.00 51.24 H new ATOM 0 HH11 ARG A 21 9.808 20.091 12.791 1.00 21.30 H new ATOM 0 HH12 ARG A 21 11.128 21.000 13.535 1.00 21.30 H new ATOM 0 HH21 ARG A 21 13.593 19.731 11.356 1.00 13.44 H new ATOM 0 HH22 ARG A 21 13.262 20.797 12.726 1.00 13.44 H new ATOM 327 N PHE A 22 10.520 13.418 9.963 1.00 30.43 N ATOM 328 CA PHE A 22 11.233 12.187 10.285 1.00 30.12 C ATOM 329 C PHE A 22 10.475 10.968 9.768 1.00 70.13 C ATOM 330 O PHE A 22 9.513 11.096 9.012 1.00 41.35 O ATOM 331 CB PHE A 22 11.436 12.071 11.797 1.00 24.13 C ATOM 332 CG PHE A 22 10.161 11.845 12.558 1.00 3.01 C ATOM 333 CD1 PHE A 22 9.369 12.915 12.942 1.00 70.03 C ATOM 334 CD2 PHE A 22 9.755 10.563 12.890 1.00 21.42 C ATOM 335 CE1 PHE A 22 8.195 12.711 13.642 1.00 73.44 C ATOM 336 CE2 PHE A 22 8.582 10.352 13.590 1.00 52.05 C ATOM 337 CZ PHE A 22 7.801 11.427 13.967 1.00 43.32 C ATOM 0 H PHE A 22 9.814 13.688 10.648 1.00 30.43 H new ATOM 0 HA PHE A 22 12.206 12.222 9.796 1.00 30.12 H new ATOM 0 HB2 PHE A 22 12.122 11.249 12.001 1.00 24.13 H new ATOM 0 HB3 PHE A 22 11.911 12.981 12.163 1.00 24.13 H new ATOM 0 HD1 PHE A 22 9.673 13.921 12.691 1.00 70.03 H new ATOM 0 HD2 PHE A 22 10.362 9.719 12.599 1.00 21.42 H new ATOM 0 HE1 PHE A 22 7.586 13.554 13.935 1.00 73.44 H new ATOM 0 HE2 PHE A 22 8.276 9.347 13.842 1.00 52.05 H new ATOM 0 HZ PHE A 22 6.884 11.264 14.515 1.00 43.32 H new ATOM 347 N GLY A 23 10.917 9.784 10.181 1.00 30.02 N ATOM 348 CA GLY A 23 10.270 8.559 9.750 1.00 62.45 C ATOM 349 C GLY A 23 10.873 7.326 10.394 1.00 3.53 C ATOM 350 O GLY A 23 11.587 7.425 11.393 1.00 34.20 O ATOM 0 H GLY A 23 11.712 9.652 10.806 1.00 30.02 H new ATOM 0 HA2 GLY A 23 9.208 8.608 9.991 1.00 62.45 H new ATOM 0 HA3 GLY A 23 10.347 8.473 8.666 1.00 62.45 H new ATOM 354 N LYS A 24 10.586 6.161 9.824 1.00 51.42 N ATOM 355 CA LYS A 24 11.104 4.904 10.349 1.00 61.45 C ATOM 356 C LYS A 24 11.164 3.841 9.255 1.00 11.53 C ATOM 357 O LYS A 24 10.184 3.609 8.547 1.00 33.01 O ATOM 358 CB LYS A 24 10.231 4.411 11.505 1.00 1.52 C ATOM 359 CG LYS A 24 10.802 4.730 12.876 1.00 12.12 C ATOM 360 CD LYS A 24 11.653 3.588 13.405 1.00 42.00 C ATOM 361 CE LYS A 24 13.134 3.837 13.162 1.00 53.53 C ATOM 362 NZ LYS A 24 13.666 2.988 12.060 1.00 14.30 N ATOM 0 H LYS A 24 9.997 6.061 8.997 1.00 51.42 H new ATOM 0 HA LYS A 24 12.115 5.082 10.716 1.00 61.45 H new ATOM 0 HB2 LYS A 24 9.241 4.860 11.419 1.00 1.52 H new ATOM 0 HB3 LYS A 24 10.101 3.332 11.417 1.00 1.52 H new ATOM 0 HG2 LYS A 24 11.404 5.637 12.818 1.00 12.12 H new ATOM 0 HG3 LYS A 24 9.988 4.931 13.572 1.00 12.12 H new ATOM 0 HD2 LYS A 24 11.474 3.464 14.473 1.00 42.00 H new ATOM 0 HD3 LYS A 24 11.355 2.657 12.922 1.00 42.00 H new ATOM 0 HE2 LYS A 24 13.290 4.888 12.919 1.00 53.53 H new ATOM 0 HE3 LYS A 24 13.691 3.635 14.077 1.00 53.53 H new ATOM 0 HZ1 LYS A 24 14.250 2.226 12.460 1.00 14.30 H new ATOM 0 HZ2 LYS A 24 12.874 2.574 11.527 1.00 14.30 H new ATOM 0 HZ3 LYS A 24 14.246 3.570 11.422 1.00 14.30 H new ATOM 376 N CYS A 25 12.319 3.199 9.124 1.00 63.50 N ATOM 377 CA CYS A 25 12.507 2.160 8.118 1.00 1.11 C ATOM 378 C CYS A 25 12.288 0.775 8.719 1.00 24.42 C ATOM 379 O CYS A 25 13.041 0.339 9.590 1.00 62.34 O ATOM 380 CB CYS A 25 13.911 2.251 7.517 1.00 50.33 C ATOM 381 SG CYS A 25 14.342 0.861 6.422 1.00 65.05 S ATOM 0 H CYS A 25 13.140 3.380 9.702 1.00 63.50 H new ATOM 0 HA CYS A 25 11.771 2.315 7.329 1.00 1.11 H new ATOM 0 HB2 CYS A 25 13.995 3.181 6.955 1.00 50.33 H new ATOM 0 HB3 CYS A 25 14.639 2.301 8.327 1.00 50.33 H new ATOM 386 N MET A 26 11.253 0.088 8.248 1.00 52.03 N ATOM 387 CA MET A 26 10.936 -1.249 8.737 1.00 12.44 C ATOM 388 C MET A 26 10.008 -1.976 7.770 1.00 63.44 C ATOM 389 O MET A 26 9.342 -1.351 6.946 1.00 71.42 O ATOM 390 CB MET A 26 10.287 -1.168 10.121 1.00 51.45 C ATOM 391 CG MET A 26 10.262 -2.496 10.859 1.00 61.12 C ATOM 392 SD MET A 26 9.837 -2.314 12.602 1.00 64.33 S ATOM 393 CE MET A 26 10.131 -3.978 13.197 1.00 5.32 C ATOM 0 H MET A 26 10.619 0.435 7.528 1.00 52.03 H new ATOM 0 HA MET A 26 11.867 -1.812 8.812 1.00 12.44 H new ATOM 0 HB2 MET A 26 10.826 -0.437 10.724 1.00 51.45 H new ATOM 0 HB3 MET A 26 9.266 -0.802 10.014 1.00 51.45 H new ATOM 0 HG2 MET A 26 9.542 -3.160 10.381 1.00 61.12 H new ATOM 0 HG3 MET A 26 11.239 -2.972 10.775 1.00 61.12 H new ATOM 0 HE1 MET A 26 9.912 -4.027 14.264 1.00 5.32 H new ATOM 0 HE2 MET A 26 9.486 -4.675 12.662 1.00 5.32 H new ATOM 0 HE3 MET A 26 11.174 -4.246 13.028 1.00 5.32 H new ATOM 403 N ASN A 27 9.971 -3.301 7.875 1.00 3.23 N ATOM 404 CA ASN A 27 9.126 -4.113 7.008 1.00 32.42 C ATOM 405 C ASN A 27 9.366 -3.774 5.540 1.00 5.14 C ATOM 406 O ASN A 27 8.437 -3.766 4.733 1.00 62.12 O ATOM 407 CB ASN A 27 7.651 -3.903 7.357 1.00 71.23 C ATOM 408 CG ASN A 27 6.753 -4.949 6.726 1.00 71.55 C ATOM 409 OD1 ASN A 27 6.958 -6.150 6.905 1.00 45.00 O ATOM 410 ND2 ASN A 27 5.750 -4.497 5.981 1.00 24.32 N ATOM 0 H ASN A 27 10.517 -3.834 8.552 1.00 3.23 H new ATOM 0 HA ASN A 27 9.385 -5.160 7.167 1.00 32.42 H new ATOM 0 HB2 ASN A 27 7.529 -3.929 8.440 1.00 71.23 H new ATOM 0 HB3 ASN A 27 7.339 -2.913 7.025 1.00 71.23 H new ATOM 0 HD21 ASN A 27 5.113 -5.154 5.531 1.00 24.32 H new ATOM 0 HD22 ASN A 27 5.617 -3.493 5.860 1.00 24.32 H new ATOM 417 N LYS A 28 10.620 -3.494 5.201 1.00 24.15 N ATOM 418 CA LYS A 28 10.986 -3.156 3.831 1.00 13.41 C ATOM 419 C LYS A 28 10.172 -1.967 3.329 1.00 72.32 C ATOM 420 O LYS A 28 9.893 -1.853 2.135 1.00 14.31 O ATOM 421 CB LYS A 28 10.770 -4.360 2.912 1.00 44.13 C ATOM 422 CG LYS A 28 11.501 -5.611 3.367 1.00 21.12 C ATOM 423 CD LYS A 28 13.002 -5.483 3.170 1.00 23.11 C ATOM 424 CE LYS A 28 13.375 -5.507 1.696 1.00 71.34 C ATOM 425 NZ LYS A 28 14.834 -5.729 1.496 1.00 51.52 N ATOM 0 H LYS A 28 11.401 -3.495 5.857 1.00 24.15 H new ATOM 0 HA LYS A 28 12.041 -2.883 3.819 1.00 13.41 H new ATOM 0 HB2 LYS A 28 9.703 -4.574 2.852 1.00 44.13 H new ATOM 0 HB3 LYS A 28 11.100 -4.102 1.906 1.00 44.13 H new ATOM 0 HG2 LYS A 28 11.286 -5.797 4.419 1.00 21.12 H new ATOM 0 HG3 LYS A 28 11.132 -6.472 2.810 1.00 21.12 H new ATOM 0 HD2 LYS A 28 13.351 -4.553 3.620 1.00 23.11 H new ATOM 0 HD3 LYS A 28 13.509 -6.297 3.688 1.00 23.11 H new ATOM 0 HE2 LYS A 28 12.815 -6.295 1.193 1.00 71.34 H new ATOM 0 HE3 LYS A 28 13.084 -4.564 1.233 1.00 71.34 H new ATOM 0 HZ1 LYS A 28 15.047 -5.739 0.478 1.00 51.52 H new ATOM 0 HZ2 LYS A 28 15.368 -4.963 1.954 1.00 51.52 H new ATOM 0 HZ3 LYS A 28 15.107 -6.641 1.916 1.00 51.52 H new ATOM 439 N LYS A 29 9.795 -1.084 4.247 1.00 52.22 N ATOM 440 CA LYS A 29 9.015 0.098 3.898 1.00 64.15 C ATOM 441 C LYS A 29 9.406 1.285 4.772 1.00 12.20 C ATOM 442 O LYS A 29 9.925 1.113 5.875 1.00 64.40 O ATOM 443 CB LYS A 29 7.520 -0.190 4.048 1.00 52.45 C ATOM 444 CG LYS A 29 6.635 0.773 3.274 1.00 31.41 C ATOM 445 CD LYS A 29 5.161 0.481 3.502 1.00 62.40 C ATOM 446 CE LYS A 29 4.314 1.733 3.342 1.00 14.45 C ATOM 447 NZ LYS A 29 2.867 1.456 3.560 1.00 31.22 N ATOM 0 H LYS A 29 10.017 -1.164 5.239 1.00 52.22 H new ATOM 0 HA LYS A 29 9.227 0.349 2.859 1.00 64.15 H new ATOM 0 HB2 LYS A 29 7.319 -1.207 3.711 1.00 52.45 H new ATOM 0 HB3 LYS A 29 7.254 -0.146 5.104 1.00 52.45 H new ATOM 0 HG2 LYS A 29 6.856 1.796 3.578 1.00 31.41 H new ATOM 0 HG3 LYS A 29 6.861 0.701 2.210 1.00 31.41 H new ATOM 0 HD2 LYS A 29 4.826 -0.279 2.796 1.00 62.40 H new ATOM 0 HD3 LYS A 29 5.021 0.071 4.502 1.00 62.40 H new ATOM 0 HE2 LYS A 29 4.649 2.491 4.050 1.00 14.45 H new ATOM 0 HE3 LYS A 29 4.459 2.144 2.343 1.00 14.45 H new ATOM 0 HZ1 LYS A 29 2.298 2.164 3.054 1.00 31.22 H new ATOM 0 HZ2 LYS A 29 2.637 0.507 3.202 1.00 31.22 H new ATOM 0 HZ3 LYS A 29 2.654 1.503 4.577 1.00 31.22 H new ATOM 461 N CYS A 30 9.151 2.490 4.274 1.00 40.44 N ATOM 462 CA CYS A 30 9.475 3.707 5.009 1.00 35.33 C ATOM 463 C CYS A 30 8.211 4.360 5.563 1.00 64.30 C ATOM 464 O CYS A 30 7.290 4.686 4.815 1.00 73.43 O ATOM 465 CB CYS A 30 10.217 4.692 4.105 1.00 1.41 C ATOM 466 SG CYS A 30 10.569 6.299 4.888 1.00 53.54 S ATOM 0 H CYS A 30 8.720 2.650 3.363 1.00 40.44 H new ATOM 0 HA CYS A 30 10.120 3.436 5.845 1.00 35.33 H new ATOM 0 HB2 CYS A 30 11.157 4.241 3.788 1.00 1.41 H new ATOM 0 HB3 CYS A 30 9.625 4.860 3.205 1.00 1.41 H new ATOM 471 N ARG A 31 8.177 4.548 6.878 1.00 31.22 N ATOM 472 CA ARG A 31 7.027 5.161 7.532 1.00 23.24 C ATOM 473 C ARG A 31 7.301 6.628 7.851 1.00 62.22 C ATOM 474 O ARG A 31 8.436 7.011 8.138 1.00 32.51 O ATOM 475 CB ARG A 31 6.682 4.405 8.817 1.00 54.12 C ATOM 476 CG ARG A 31 6.728 2.893 8.665 1.00 10.43 C ATOM 477 CD ARG A 31 6.305 2.192 9.946 1.00 33.13 C ATOM 478 NE ARG A 31 4.932 2.520 10.323 1.00 44.44 N ATOM 479 CZ ARG A 31 4.319 2.009 11.384 1.00 73.43 C ATOM 480 NH1 ARG A 31 4.952 1.149 12.170 1.00 44.42 N ATOM 481 NH2 ARG A 31 3.068 2.357 11.661 1.00 65.55 N ATOM 0 H ARG A 31 8.932 4.285 7.511 1.00 31.22 H new ATOM 0 HA ARG A 31 6.180 5.108 6.848 1.00 23.24 H new ATOM 0 HB2 ARG A 31 7.376 4.704 9.602 1.00 54.12 H new ATOM 0 HB3 ARG A 31 5.685 4.699 9.145 1.00 54.12 H new ATOM 0 HG2 ARG A 31 6.073 2.588 7.849 1.00 10.43 H new ATOM 0 HG3 ARG A 31 7.738 2.584 8.396 1.00 10.43 H new ATOM 0 HD2 ARG A 31 6.397 1.114 9.816 1.00 33.13 H new ATOM 0 HD3 ARG A 31 6.980 2.475 10.754 1.00 33.13 H new ATOM 0 HE ARG A 31 4.416 3.178 9.739 1.00 44.44 H new ATOM 0 HH11 ARG A 31 5.913 0.878 11.960 1.00 44.42 H new ATOM 0 HH12 ARG A 31 4.478 0.758 12.984 1.00 44.42 H new ATOM 0 HH21 ARG A 31 2.577 3.017 11.058 1.00 65.55 H new ATOM 0 HH22 ARG A 31 2.598 1.964 12.476 1.00 65.55 H new ATOM 495 N CYS A 32 6.255 7.445 7.797 1.00 33.11 N ATOM 496 CA CYS A 32 6.381 8.870 8.078 1.00 22.34 C ATOM 497 C CYS A 32 5.361 9.310 9.124 1.00 52.51 C ATOM 498 O CYS A 32 4.170 9.023 9.004 1.00 55.53 O ATOM 499 CB CYS A 32 6.197 9.682 6.795 1.00 14.53 C ATOM 500 SG CYS A 32 7.725 10.460 6.181 1.00 24.31 S ATOM 0 H CYS A 32 5.309 7.144 7.561 1.00 33.11 H new ATOM 0 HA CYS A 32 7.381 9.051 8.473 1.00 22.34 H new ATOM 0 HB2 CYS A 32 5.797 9.029 6.019 1.00 14.53 H new ATOM 0 HB3 CYS A 32 5.453 10.458 6.973 1.00 14.53 H new