USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -146:sc= 0.344 (180deg=0.024) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00152 USER MOD Single : A 3 SER OG : rot -96:sc= 0.835 USER MOD Single : A 10 LYS NZ :NH3+ 172:sc= 0.647 (180deg=0.613) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -110:sc= 0.713 USER MOD Single : A 30 ASN : amide:sc= -0.0899 K(o=-0.09,f=-2.2) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.395 0.566 -1.889 1.00 0.00 N ATOM 2 CA SER A 1 2.785 1.871 -2.218 1.00 0.00 C ATOM 3 C SER A 1 2.286 2.025 -3.662 1.00 0.00 C ATOM 4 O SER A 1 1.701 3.055 -4.000 1.00 0.00 O ATOM 5 CB SER A 1 3.809 2.980 -1.959 1.00 0.00 C ATOM 6 OG SER A 1 4.968 2.757 -2.750 1.00 0.00 O ATOM 0 H3 SER A 1 3.179 0.321 -0.902 1.00 0.00 H new ATOM 0 HA SER A 1 1.904 1.939 -1.579 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.376 3.951 -2.198 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.077 3.001 -0.903 1.00 0.00 H new ATOM 0 HG SER A 1 5.620 3.469 -2.583 1.00 0.00 H new ATOM 12 N GLY A 2 2.551 1.057 -4.544 1.00 0.00 N ATOM 13 CA GLY A 2 2.328 1.212 -5.990 1.00 0.00 C ATOM 14 C GLY A 2 3.344 2.149 -6.667 1.00 0.00 C ATOM 15 O GLY A 2 3.158 2.522 -7.826 1.00 0.00 O ATOM 0 H GLY A 2 2.925 0.146 -4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.376 0.232 -6.465 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.322 1.598 -6.156 1.00 0.00 H new ATOM 19 N SER A 3 4.404 2.540 -5.943 1.00 0.00 N ATOM 20 CA SER A 3 5.490 3.462 -6.322 1.00 0.00 C ATOM 21 C SER A 3 5.086 4.945 -6.426 1.00 0.00 C ATOM 22 O SER A 3 5.956 5.799 -6.623 1.00 0.00 O ATOM 23 CB SER A 3 6.225 2.995 -7.590 1.00 0.00 C ATOM 24 OG SER A 3 6.659 1.642 -7.467 1.00 0.00 O ATOM 0 H SER A 3 4.536 2.189 -4.994 1.00 0.00 H new ATOM 0 HA SER A 3 6.181 3.417 -5.480 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.565 3.091 -8.452 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.084 3.640 -7.773 1.00 0.00 H new ATOM 0 HG SER A 3 7.594 1.624 -7.173 1.00 0.00 H new ATOM 30 N ASP A 4 3.803 5.287 -6.253 1.00 0.00 N ATOM 31 CA ASP A 4 3.274 6.665 -6.291 1.00 0.00 C ATOM 32 C ASP A 4 2.182 6.986 -5.241 1.00 0.00 C ATOM 33 O ASP A 4 1.694 8.119 -5.192 1.00 0.00 O ATOM 34 CB ASP A 4 2.793 6.995 -7.719 1.00 0.00 C ATOM 35 CG ASP A 4 1.372 6.491 -8.044 1.00 0.00 C ATOM 36 OD1 ASP A 4 1.012 5.350 -7.667 1.00 0.00 O ATOM 37 OD2 ASP A 4 0.608 7.237 -8.706 1.00 0.00 O ATOM 0 H ASP A 4 3.077 4.592 -6.077 1.00 0.00 H new ATOM 0 HA ASP A 4 4.106 7.311 -6.011 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.823 8.076 -7.859 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.492 6.561 -8.434 1.00 0.00 H new ATOM 42 N GLY A 5 1.788 6.020 -4.399 1.00 0.00 N ATOM 43 CA GLY A 5 0.726 6.164 -3.394 1.00 0.00 C ATOM 44 C GLY A 5 1.103 6.990 -2.154 1.00 0.00 C ATOM 45 O GLY A 5 2.243 7.436 -1.990 1.00 0.00 O ATOM 0 H GLY A 5 2.211 5.092 -4.399 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.140 6.626 -3.868 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.419 5.170 -3.069 1.00 0.00 H new ATOM 49 N GLY A 6 0.116 7.188 -1.274 1.00 0.00 N ATOM 50 CA GLY A 6 0.197 8.006 -0.057 1.00 0.00 C ATOM 51 C GLY A 6 0.730 7.250 1.166 1.00 0.00 C ATOM 52 O GLY A 6 1.853 6.739 1.159 1.00 0.00 O ATOM 0 H GLY A 6 -0.803 6.763 -1.395 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.841 8.864 -0.250 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.794 8.396 0.173 1.00 0.00 H new ATOM 56 N VAL A 7 -0.056 7.230 2.248 1.00 0.00 N ATOM 57 CA VAL A 7 0.236 6.547 3.525 1.00 0.00 C ATOM 58 C VAL A 7 0.308 5.019 3.386 1.00 0.00 C ATOM 59 O VAL A 7 -0.666 4.300 3.611 1.00 0.00 O ATOM 60 CB VAL A 7 -0.743 6.970 4.649 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.399 8.383 5.133 1.00 0.00 C ATOM 62 CG2 VAL A 7 -2.229 6.965 4.249 1.00 0.00 C ATOM 0 H VAL A 7 -0.956 7.710 2.264 1.00 0.00 H new ATOM 0 HA VAL A 7 1.233 6.877 3.817 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.616 6.219 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.090 8.675 5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.620 8.397 5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.482 9.083 4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.836 7.275 5.100 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.385 7.657 3.421 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.520 5.960 3.942 1.00 0.00 H new ATOM 72 N CYS A 8 1.484 4.509 3.019 1.00 0.00 N ATOM 73 CA CYS A 8 1.793 3.083 2.937 1.00 0.00 C ATOM 74 C CYS A 8 3.130 2.768 3.648 1.00 0.00 C ATOM 75 O CYS A 8 4.179 3.214 3.170 1.00 0.00 O ATOM 76 CB CYS A 8 1.806 2.635 1.470 1.00 0.00 C ATOM 77 SG CYS A 8 2.161 0.869 1.292 1.00 0.00 S ATOM 0 H CYS A 8 2.275 5.099 2.762 1.00 0.00 H new ATOM 0 HA CYS A 8 1.016 2.519 3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.840 2.856 1.017 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.554 3.210 0.924 1.00 0.00 H new ATOM 82 N PRO A 9 3.127 2.012 4.769 1.00 0.00 N ATOM 83 CA PRO A 9 4.340 1.638 5.512 1.00 0.00 C ATOM 84 C PRO A 9 5.181 0.507 4.874 1.00 0.00 C ATOM 85 O PRO A 9 6.282 0.231 5.355 1.00 0.00 O ATOM 86 CB PRO A 9 3.835 1.254 6.909 1.00 0.00 C ATOM 87 CG PRO A 9 2.443 0.689 6.638 1.00 0.00 C ATOM 88 CD PRO A 9 1.941 1.574 5.501 1.00 0.00 C ATOM 0 HA PRO A 9 5.041 2.473 5.520 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.483 0.516 7.382 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.796 2.117 7.574 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.481 -0.361 6.348 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.801 0.754 7.516 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.263 1.023 4.849 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.386 2.428 5.889 1.00 0.00 H new ATOM 96 N LYS A 10 4.706 -0.119 3.783 1.00 0.00 N ATOM 97 CA LYS A 10 5.426 -1.103 2.934 1.00 0.00 C ATOM 98 C LYS A 10 6.010 -2.296 3.710 1.00 0.00 C ATOM 99 O LYS A 10 7.154 -2.709 3.502 1.00 0.00 O ATOM 100 CB LYS A 10 6.503 -0.393 2.082 1.00 0.00 C ATOM 101 CG LYS A 10 6.026 0.835 1.292 1.00 0.00 C ATOM 102 CD LYS A 10 7.223 1.643 0.763 1.00 0.00 C ATOM 103 CE LYS A 10 6.819 3.040 0.274 1.00 0.00 C ATOM 104 NZ LYS A 10 6.410 3.938 1.393 1.00 0.00 N ATOM 0 H LYS A 10 3.759 0.053 3.446 1.00 0.00 H new ATOM 0 HA LYS A 10 4.679 -1.540 2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.316 -0.085 2.740 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.918 -1.115 1.379 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.400 0.516 0.459 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.409 1.467 1.931 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.969 1.739 1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.693 1.097 -0.055 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.654 3.490 -0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.996 2.950 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.277 4.904 1.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.518 3.596 1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.150 3.940 2.124 1.00 0.00 H new ATOM 118 N ILE A 11 5.209 -2.844 4.619 1.00 0.00 N ATOM 119 CA ILE A 11 5.582 -3.965 5.489 1.00 0.00 C ATOM 120 C ILE A 11 5.498 -5.307 4.746 1.00 0.00 C ATOM 121 O ILE A 11 4.797 -5.446 3.742 1.00 0.00 O ATOM 122 CB ILE A 11 4.763 -3.968 6.808 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.315 -4.507 6.721 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.802 -2.596 7.503 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.327 -3.795 5.785 1.00 0.00 C ATOM 0 H ILE A 11 4.257 -2.515 4.778 1.00 0.00 H new ATOM 0 HA ILE A 11 6.625 -3.826 5.772 1.00 0.00 H new ATOM 0 HB ILE A 11 5.281 -4.705 7.422 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.367 -5.552 6.416 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.893 -4.489 7.726 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.218 -2.637 8.422 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.834 -2.337 7.740 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.382 -1.840 6.840 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.357 -4.290 5.835 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.220 -2.755 6.092 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.702 -3.835 4.762 1.00 0.00 H new ATOM 137 N LEU A 12 6.175 -6.325 5.277 1.00 0.00 N ATOM 138 CA LEU A 12 6.252 -7.699 4.736 1.00 0.00 C ATOM 139 C LEU A 12 4.979 -8.542 4.996 1.00 0.00 C ATOM 140 O LEU A 12 5.036 -9.754 5.217 1.00 0.00 O ATOM 141 CB LEU A 12 7.535 -8.393 5.243 1.00 0.00 C ATOM 142 CG LEU A 12 8.853 -7.699 4.841 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.034 -8.467 5.437 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.048 -7.636 3.326 1.00 0.00 C ATOM 0 H LEU A 12 6.713 -6.218 6.137 1.00 0.00 H new ATOM 0 HA LEU A 12 6.306 -7.618 3.650 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.491 -8.455 6.330 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.550 -9.416 4.866 1.00 0.00 H new ATOM 0 HG LEU A 12 8.802 -6.679 5.223 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.966 -7.978 5.154 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.947 -8.482 6.523 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.031 -9.489 5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.991 -7.138 3.101 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.066 -8.647 2.919 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.227 -7.078 2.876 1.00 0.00 H new ATOM 156 N LYS A 13 3.809 -7.901 4.947 1.00 0.00 N ATOM 157 CA LYS A 13 2.477 -8.518 4.953 1.00 0.00 C ATOM 158 C LYS A 13 2.177 -9.097 3.566 1.00 0.00 C ATOM 159 O LYS A 13 1.943 -8.348 2.612 1.00 0.00 O ATOM 160 CB LYS A 13 1.463 -7.454 5.396 1.00 0.00 C ATOM 161 CG LYS A 13 0.039 -7.984 5.602 1.00 0.00 C ATOM 162 CD LYS A 13 -0.822 -6.851 6.186 1.00 0.00 C ATOM 163 CE LYS A 13 -2.236 -7.306 6.556 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.261 -8.194 7.749 1.00 0.00 N ATOM 0 H LYS A 13 3.761 -6.883 4.900 1.00 0.00 H new ATOM 0 HA LYS A 13 2.419 -9.350 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.809 -7.005 6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.438 -6.660 4.649 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.378 -8.328 4.655 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.047 -8.840 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.332 -6.449 7.073 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.885 -6.039 5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.856 -6.430 6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.678 -7.831 5.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.242 -8.472 7.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.693 -9.044 7.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.866 -7.688 8.567 1.00 0.00 H new ATOM 178 N LYS A 14 2.246 -10.426 3.429 1.00 0.00 N ATOM 179 CA LYS A 14 1.871 -11.146 2.205 1.00 0.00 C ATOM 180 C LYS A 14 0.381 -10.973 1.897 1.00 0.00 C ATOM 181 O LYS A 14 -0.454 -10.920 2.804 1.00 0.00 O ATOM 182 CB LYS A 14 2.294 -12.625 2.282 1.00 0.00 C ATOM 183 CG LYS A 14 1.574 -13.450 3.365 1.00 0.00 C ATOM 184 CD LYS A 14 2.135 -14.876 3.491 1.00 0.00 C ATOM 185 CE LYS A 14 1.866 -15.719 2.237 1.00 0.00 C ATOM 186 NZ LYS A 14 2.371 -17.109 2.398 1.00 0.00 N ATOM 0 H LYS A 14 2.569 -11.041 4.176 1.00 0.00 H new ATOM 0 HA LYS A 14 2.415 -10.708 1.368 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.115 -13.090 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.368 -12.672 2.464 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.665 -12.941 4.325 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.511 -13.501 3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.209 -14.827 3.670 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.689 -15.365 4.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.795 -15.741 2.034 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.344 -15.254 1.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.174 -17.652 1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.397 -17.088 2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.896 -17.560 3.206 1.00 0.00 H new ATOM 200 N CYS A 15 0.062 -10.881 0.615 1.00 0.00 N ATOM 201 CA CYS A 15 -1.290 -10.630 0.101 1.00 0.00 C ATOM 202 C CYS A 15 -1.616 -11.374 -1.208 1.00 0.00 C ATOM 203 O CYS A 15 -0.751 -11.981 -1.850 1.00 0.00 O ATOM 204 CB CYS A 15 -1.450 -9.114 -0.086 1.00 0.00 C ATOM 205 SG CYS A 15 -0.255 -8.369 -1.224 1.00 0.00 S ATOM 0 H CYS A 15 0.755 -10.981 -0.127 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.000 -11.021 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.457 -8.910 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.359 -8.629 0.886 1.00 0.00 H new ATOM 210 N ARG A 16 -2.886 -11.278 -1.621 1.00 0.00 N ATOM 211 CA ARG A 16 -3.436 -11.704 -2.919 1.00 0.00 C ATOM 212 C ARG A 16 -4.324 -10.626 -3.569 1.00 0.00 C ATOM 213 O ARG A 16 -4.506 -10.648 -4.787 1.00 0.00 O ATOM 214 CB ARG A 16 -4.181 -13.038 -2.713 1.00 0.00 C ATOM 215 CG ARG A 16 -4.591 -13.722 -4.028 1.00 0.00 C ATOM 216 CD ARG A 16 -5.183 -15.110 -3.762 1.00 0.00 C ATOM 217 NE ARG A 16 -5.579 -15.772 -5.022 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.114 -16.973 -5.158 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.367 -17.741 -4.135 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.410 -17.431 -6.341 1.00 0.00 N ATOM 0 H ARG A 16 -3.605 -10.875 -1.020 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.619 -11.851 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.545 -13.716 -2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.073 -12.858 -2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.322 -13.105 -4.551 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.723 -13.812 -4.682 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.452 -15.726 -3.239 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.050 -15.019 -3.108 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.422 -15.245 -5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.151 -17.420 -3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.781 -18.662 -4.279 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.229 -16.862 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.823 -18.359 -6.440 1.00 0.00 H new ATOM 234 N ARG A 17 -4.834 -9.662 -2.790 1.00 0.00 N ATOM 235 CA ARG A 17 -5.669 -8.527 -3.241 1.00 0.00 C ATOM 236 C ARG A 17 -5.346 -7.247 -2.474 1.00 0.00 C ATOM 237 O ARG A 17 -4.736 -7.290 -1.411 1.00 0.00 O ATOM 238 CB ARG A 17 -7.166 -8.891 -3.142 1.00 0.00 C ATOM 239 CG ARG A 17 -7.625 -9.369 -1.749 1.00 0.00 C ATOM 240 CD ARG A 17 -9.104 -9.777 -1.745 1.00 0.00 C ATOM 241 NE ARG A 17 -10.005 -8.619 -1.913 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.237 -8.602 -2.385 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.832 -9.665 -2.851 1.00 0.00 N ATOM 244 NH2 ARG A 17 -11.899 -7.485 -2.387 1.00 0.00 N ATOM 0 H ARG A 17 -4.672 -9.646 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.436 -8.329 -4.287 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.757 -8.020 -3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.384 -9.673 -3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.014 -10.215 -1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.465 -8.574 -1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.283 -10.493 -2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.337 -10.283 -0.808 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.626 -7.716 -1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.343 -10.560 -2.861 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.786 -9.601 -3.205 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.466 -6.635 -2.027 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.852 -7.458 -2.749 1.00 0.00 H new ATOM 258 N ASP A 18 -5.781 -6.096 -2.980 1.00 0.00 N ATOM 259 CA ASP A 18 -5.473 -4.789 -2.369 1.00 0.00 C ATOM 260 C ASP A 18 -6.149 -4.604 -0.998 1.00 0.00 C ATOM 261 O ASP A 18 -5.663 -3.848 -0.154 1.00 0.00 O ATOM 262 CB ASP A 18 -5.882 -3.657 -3.323 1.00 0.00 C ATOM 263 CG ASP A 18 -5.194 -3.761 -4.692 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.977 -4.052 -4.734 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.873 -3.553 -5.726 1.00 0.00 O ATOM 0 H ASP A 18 -6.355 -6.034 -3.821 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.397 -4.755 -2.198 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.963 -3.676 -3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.636 -2.697 -2.869 1.00 0.00 H new ATOM 270 N SER A 19 -7.232 -5.347 -0.747 1.00 0.00 N ATOM 271 CA SER A 19 -7.975 -5.373 0.526 1.00 0.00 C ATOM 272 C SER A 19 -7.168 -5.979 1.683 1.00 0.00 C ATOM 273 O SER A 19 -7.494 -5.765 2.851 1.00 0.00 O ATOM 274 CB SER A 19 -9.271 -6.178 0.372 1.00 0.00 C ATOM 275 OG SER A 19 -9.945 -5.861 -0.842 1.00 0.00 O ATOM 0 H SER A 19 -7.633 -5.971 -1.447 1.00 0.00 H new ATOM 0 HA SER A 19 -8.188 -4.332 0.769 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.043 -7.244 0.394 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.928 -5.975 1.217 1.00 0.00 H new ATOM 0 HG SER A 19 -10.767 -5.368 -0.640 1.00 0.00 H new ATOM 281 N ASP A 20 -6.102 -6.724 1.371 1.00 0.00 N ATOM 282 CA ASP A 20 -5.156 -7.293 2.342 1.00 0.00 C ATOM 283 C ASP A 20 -4.203 -6.247 2.952 1.00 0.00 C ATOM 284 O ASP A 20 -3.534 -6.544 3.942 1.00 0.00 O ATOM 285 CB ASP A 20 -4.311 -8.360 1.629 1.00 0.00 C ATOM 286 CG ASP A 20 -5.104 -9.591 1.167 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.014 -10.056 1.895 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.765 -10.130 0.088 1.00 0.00 O ATOM 0 H ASP A 20 -5.865 -6.956 0.406 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.745 -7.710 3.159 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.830 -7.906 0.762 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.516 -8.685 2.300 1.00 0.00 H new ATOM 293 N CYS A 21 -4.130 -5.032 2.392 1.00 0.00 N ATOM 294 CA CYS A 21 -3.103 -4.037 2.713 1.00 0.00 C ATOM 295 C CYS A 21 -3.654 -2.745 3.366 1.00 0.00 C ATOM 296 O CYS A 21 -4.802 -2.363 3.112 1.00 0.00 O ATOM 297 CB CYS A 21 -2.327 -3.749 1.421 1.00 0.00 C ATOM 298 SG CYS A 21 -1.530 -5.209 0.699 1.00 0.00 S ATOM 0 H CYS A 21 -4.796 -4.709 1.690 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.444 -4.447 3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.009 -3.320 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.566 -2.996 1.626 1.00 0.00 H new ATOM 303 N PRO A 22 -2.852 -2.056 4.210 1.00 0.00 N ATOM 304 CA PRO A 22 -3.293 -0.884 4.977 1.00 0.00 C ATOM 305 C PRO A 22 -3.304 0.426 4.166 1.00 0.00 C ATOM 306 O PRO A 22 -2.706 0.522 3.093 1.00 0.00 O ATOM 307 CB PRO A 22 -2.302 -0.799 6.146 1.00 0.00 C ATOM 308 CG PRO A 22 -1.004 -1.321 5.536 1.00 0.00 C ATOM 309 CD PRO A 22 -1.498 -2.431 4.608 1.00 0.00 C ATOM 0 HA PRO A 22 -4.329 -1.003 5.294 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.194 0.223 6.510 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.623 -1.407 6.992 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.470 -0.543 4.990 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.322 -1.701 6.297 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.849 -2.528 3.738 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.495 -3.395 5.117 1.00 0.00 H new ATOM 317 N GLY A 23 -3.939 1.460 4.731 1.00 0.00 N ATOM 318 CA GLY A 23 -3.974 2.857 4.266 1.00 0.00 C ATOM 319 C GLY A 23 -4.093 3.045 2.748 1.00 0.00 C ATOM 320 O GLY A 23 -5.156 2.808 2.166 1.00 0.00 O ATOM 0 H GLY A 23 -4.481 1.336 5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.815 3.360 4.744 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.068 3.358 4.607 1.00 0.00 H new ATOM 324 N ALA A 24 -3.003 3.484 2.113 1.00 0.00 N ATOM 325 CA ALA A 24 -2.893 3.779 0.682 1.00 0.00 C ATOM 326 C ALA A 24 -2.084 2.723 -0.110 1.00 0.00 C ATOM 327 O ALA A 24 -1.792 2.932 -1.292 1.00 0.00 O ATOM 328 CB ALA A 24 -2.294 5.185 0.535 1.00 0.00 C ATOM 0 H ALA A 24 -2.128 3.652 2.609 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.890 3.741 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.200 5.432 -0.523 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.946 5.911 1.021 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.310 5.212 1.002 1.00 0.00 H new ATOM 334 N CYS A 25 -1.694 1.607 0.517 1.00 0.00 N ATOM 335 CA CYS A 25 -1.007 0.503 -0.149 1.00 0.00 C ATOM 336 C CYS A 25 -1.895 -0.221 -1.186 1.00 0.00 C ATOM 337 O CYS A 25 -3.121 -0.087 -1.221 1.00 0.00 O ATOM 338 CB CYS A 25 -0.539 -0.525 0.895 1.00 0.00 C ATOM 339 SG CYS A 25 0.586 -0.013 2.220 1.00 0.00 S ATOM 0 H CYS A 25 -1.850 1.447 1.512 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.160 0.939 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.430 -0.938 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.057 -1.340 0.355 1.00 0.00 H new ATOM 344 N ILE A 26 -1.244 -1.072 -1.975 1.00 0.00 N ATOM 345 CA ILE A 26 -1.785 -2.071 -2.903 1.00 0.00 C ATOM 346 C ILE A 26 -1.070 -3.409 -2.668 1.00 0.00 C ATOM 347 O ILE A 26 -0.043 -3.457 -1.985 1.00 0.00 O ATOM 348 CB ILE A 26 -1.605 -1.623 -4.377 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.123 -1.442 -4.787 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.413 -0.348 -4.671 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.105 -1.701 -6.280 1.00 0.00 C ATOM 0 H ILE A 26 -0.224 -1.083 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.853 -2.181 -2.718 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.996 -2.436 -4.989 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.198 -0.429 -4.543 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.498 -2.122 -4.204 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.268 -0.057 -5.711 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.471 -0.538 -4.492 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.073 0.456 -4.019 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.160 -1.561 -6.517 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.189 -2.723 -6.521 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.494 -1.004 -6.866 1.00 0.00 H new ATOM 363 N CYS A 27 -1.563 -4.492 -3.266 1.00 0.00 N ATOM 364 CA CYS A 27 -0.843 -5.761 -3.331 1.00 0.00 C ATOM 365 C CYS A 27 0.064 -5.769 -4.574 1.00 0.00 C ATOM 366 O CYS A 27 -0.416 -5.800 -5.712 1.00 0.00 O ATOM 367 CB CYS A 27 -1.842 -6.920 -3.313 1.00 0.00 C ATOM 368 SG CYS A 27 -1.065 -8.537 -3.084 1.00 0.00 S ATOM 0 H CYS A 27 -2.476 -4.513 -3.720 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.199 -5.884 -2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.563 -6.755 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.400 -6.923 -4.249 1.00 0.00 H new ATOM 373 N ARG A 28 1.384 -5.671 -4.362 1.00 0.00 N ATOM 374 CA ARG A 28 2.421 -5.660 -5.406 1.00 0.00 C ATOM 375 C ARG A 28 2.493 -7.008 -6.141 1.00 0.00 C ATOM 376 O ARG A 28 1.964 -8.026 -5.688 1.00 0.00 O ATOM 377 CB ARG A 28 3.794 -5.336 -4.772 1.00 0.00 C ATOM 378 CG ARG A 28 3.908 -3.996 -4.028 1.00 0.00 C ATOM 379 CD ARG A 28 3.830 -2.768 -4.950 1.00 0.00 C ATOM 380 NE ARG A 28 4.926 -1.807 -4.694 1.00 0.00 N ATOM 381 CZ ARG A 28 5.408 -0.892 -5.517 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.984 -0.741 -6.737 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.334 -0.070 -5.128 1.00 0.00 N ATOM 0 H ARG A 28 1.775 -5.594 -3.423 1.00 0.00 H new ATOM 0 HA ARG A 28 2.160 -4.893 -6.135 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.045 -6.135 -4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.546 -5.353 -5.561 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.112 -3.934 -3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.852 -3.972 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.869 -3.093 -5.990 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.871 -2.269 -4.808 1.00 0.00 H new ATOM 0 HE ARG A 28 5.361 -1.857 -3.773 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.246 -1.345 -7.099 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.390 -0.019 -7.332 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.699 -0.125 -4.177 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.697 0.631 -5.773 1.00 0.00 H new ATOM 397 N GLY A 29 3.224 -7.027 -7.254 1.00 0.00 N ATOM 398 CA GLY A 29 3.372 -8.191 -8.143 1.00 0.00 C ATOM 399 C GLY A 29 4.183 -9.349 -7.545 1.00 0.00 C ATOM 400 O GLY A 29 4.076 -10.485 -8.012 1.00 0.00 O ATOM 0 H GLY A 29 3.747 -6.213 -7.576 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.381 -8.558 -8.409 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.851 -7.868 -9.067 1.00 0.00 H new ATOM 404 N ASN A 30 4.962 -9.080 -6.493 1.00 0.00 N ATOM 405 CA ASN A 30 5.683 -10.091 -5.705 1.00 0.00 C ATOM 406 C ASN A 30 4.805 -10.821 -4.658 1.00 0.00 C ATOM 407 O ASN A 30 5.280 -11.764 -4.020 1.00 0.00 O ATOM 408 CB ASN A 30 6.923 -9.439 -5.057 1.00 0.00 C ATOM 409 CG ASN A 30 6.622 -8.574 -3.842 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.526 -8.069 -3.654 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.584 -8.374 -2.973 1.00 0.00 N ATOM 0 H ASN A 30 5.114 -8.130 -6.155 1.00 0.00 H new ATOM 0 HA ASN A 30 5.995 -10.876 -6.393 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.619 -10.225 -4.764 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.429 -8.828 -5.805 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.414 -7.800 -2.147 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.502 -8.792 -3.123 1.00 0.00 H new ATOM 418 N GLY A 31 3.543 -10.409 -4.469 1.00 0.00 N ATOM 419 CA GLY A 31 2.606 -11.009 -3.509 1.00 0.00 C ATOM 420 C GLY A 31 2.666 -10.422 -2.091 1.00 0.00 C ATOM 421 O GLY A 31 2.295 -11.107 -1.138 1.00 0.00 O ATOM 0 H GLY A 31 3.137 -9.632 -4.991 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.592 -10.892 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.804 -12.079 -3.452 1.00 0.00 H new ATOM 425 N TYR A 32 3.132 -9.181 -1.927 1.00 0.00 N ATOM 426 CA TYR A 32 3.200 -8.451 -0.650 1.00 0.00 C ATOM 427 C TYR A 32 2.697 -7.003 -0.789 1.00 0.00 C ATOM 428 O TYR A 32 2.608 -6.460 -1.890 1.00 0.00 O ATOM 429 CB TYR A 32 4.650 -8.451 -0.148 1.00 0.00 C ATOM 430 CG TYR A 32 5.200 -9.776 0.347 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.703 -10.730 -0.559 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.270 -10.025 1.727 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.250 -11.939 -0.088 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.835 -11.221 2.210 1.00 0.00 C ATOM 435 CZ TYR A 32 6.317 -12.187 1.302 1.00 0.00 C ATOM 436 OH TYR A 32 6.850 -13.350 1.771 1.00 0.00 O ATOM 0 H TYR A 32 3.488 -8.632 -2.710 1.00 0.00 H new ATOM 0 HA TYR A 32 2.551 -8.956 0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.290 -8.098 -0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.730 -7.726 0.662 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.669 -10.533 -1.620 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.888 -9.294 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.618 -12.675 -0.787 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.899 -11.398 3.273 1.00 0.00 H new ATOM 0 HH TYR A 32 6.817 -13.353 2.750 1.00 0.00 H new ATOM 446 N CYS A 33 2.360 -6.360 0.331 1.00 0.00 N ATOM 447 CA CYS A 33 1.871 -4.979 0.343 1.00 0.00 C ATOM 448 C CYS A 33 2.956 -3.942 -0.031 1.00 0.00 C ATOM 449 O CYS A 33 4.124 -4.082 0.340 1.00 0.00 O ATOM 450 CB CYS A 33 1.274 -4.688 1.725 1.00 0.00 C ATOM 451 SG CYS A 33 -0.163 -5.722 2.121 1.00 0.00 S ATOM 0 H CYS A 33 2.419 -6.783 1.257 1.00 0.00 H new ATOM 0 HA CYS A 33 1.107 -4.881 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.042 -4.840 2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.982 -3.639 1.773 1.00 0.00 H new ATOM 456 N GLY A 34 2.565 -2.869 -0.731 1.00 0.00 N ATOM 457 CA GLY A 34 3.457 -1.777 -1.152 1.00 0.00 C ATOM 458 C GLY A 34 2.704 -0.553 -1.676 1.00 0.00 C ATOM 459 O GLY A 34 1.497 -0.610 -1.889 1.00 0.00 O ATOM 0 H GLY A 34 1.599 -2.732 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.079 -1.479 -0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.128 -2.143 -1.929 1.00 0.00 H new TER 463 GLY A 34