USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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+ 149:sc= 0.00937 (180deg=-0.011) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0116 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00287 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -165:sc= -0.0755 (180deg=-0.391) USER MOD Single : A 14 LYS NZ :NH3+ -129:sc= -0.572 (180deg=-0.843) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00322 USER MOD Single : A 30 ASN :FLIP amide:sc= -1.63 F(o=-8.9!,f=-1.6) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.651 10.934 2.116 1.00 0.00 N ATOM 2 CA SER A 1 3.388 11.067 3.396 1.00 0.00 C ATOM 3 C SER A 1 2.409 11.611 4.445 1.00 0.00 C ATOM 4 O SER A 1 1.264 11.897 4.147 1.00 0.00 O ATOM 5 CB SER A 1 4.563 12.041 3.207 1.00 0.00 C ATOM 6 OG SER A 1 5.399 11.402 2.254 1.00 0.00 O ATOM 0 H3 SER A 1 3.305 11.086 1.322 1.00 0.00 H new ATOM 0 HA SER A 1 3.785 10.105 3.720 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.221 13.012 2.848 1.00 0.00 H new ATOM 0 HB3 SER A 1 5.090 12.215 4.145 1.00 0.00 H new ATOM 0 HG SER A 1 6.180 11.965 2.074 1.00 0.00 H new ATOM 12 N GLY A 2 2.906 11.728 5.645 1.00 0.00 N ATOM 13 CA GLY A 2 2.090 12.245 6.790 1.00 0.00 C ATOM 14 C GLY A 2 2.118 11.266 7.965 1.00 0.00 C ATOM 15 O GLY A 2 1.089 10.784 8.399 1.00 0.00 O ATOM 0 H GLY A 2 3.865 11.482 5.890 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.476 13.213 7.109 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.061 12.402 6.467 1.00 0.00 H new ATOM 19 N SER A 3 3.310 11.006 8.439 1.00 0.00 N ATOM 20 CA SER A 3 3.511 10.070 9.590 1.00 0.00 C ATOM 21 C SER A 3 4.768 10.508 10.359 1.00 0.00 C ATOM 22 O SER A 3 5.119 11.673 10.343 1.00 0.00 O ATOM 23 CB SER A 3 3.665 8.638 9.021 1.00 0.00 C ATOM 24 OG SER A 3 4.819 8.694 8.191 1.00 0.00 O ATOM 0 H SER A 3 4.170 11.411 8.070 1.00 0.00 H new ATOM 0 HA SER A 3 2.665 10.086 10.277 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.789 7.907 9.820 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.784 8.342 8.452 1.00 0.00 H new ATOM 0 HG SER A 3 4.980 7.812 7.794 1.00 0.00 H new ATOM 30 N ASP A 4 5.406 9.565 11.010 1.00 0.00 N ATOM 31 CA ASP A 4 6.651 9.854 11.795 1.00 0.00 C ATOM 32 C ASP A 4 7.689 10.500 10.858 1.00 0.00 C ATOM 33 O ASP A 4 8.522 11.281 11.274 1.00 0.00 O ATOM 34 CB ASP A 4 7.193 8.528 12.365 1.00 0.00 C ATOM 35 CG ASP A 4 7.509 7.555 11.208 1.00 0.00 C ATOM 36 OD1 ASP A 4 6.567 6.934 10.743 1.00 0.00 O ATOM 37 OD2 ASP A 4 8.675 7.491 10.854 1.00 0.00 O ATOM 0 H ASP A 4 5.112 8.589 11.031 1.00 0.00 H new ATOM 0 HA ASP A 4 6.440 10.538 12.617 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.092 8.714 12.952 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.459 8.083 13.037 1.00 0.00 H new ATOM 42 N GLY A 5 7.571 10.121 9.611 1.00 0.00 N ATOM 43 CA GLY A 5 8.461 10.619 8.528 1.00 0.00 C ATOM 44 C GLY A 5 7.595 10.838 7.282 1.00 0.00 C ATOM 45 O GLY A 5 6.443 11.215 7.388 1.00 0.00 O ATOM 0 H GLY A 5 6.864 9.459 9.291 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.945 11.549 8.827 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.254 9.900 8.322 1.00 0.00 H new ATOM 49 N GLY A 6 8.180 10.592 6.139 1.00 0.00 N ATOM 50 CA GLY A 6 7.443 10.769 4.852 1.00 0.00 C ATOM 51 C GLY A 6 8.371 10.438 3.685 1.00 0.00 C ATOM 52 O GLY A 6 8.577 11.254 2.806 1.00 0.00 O ATOM 0 H GLY A 6 9.144 10.274 6.041 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.567 10.120 4.830 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.083 11.794 4.765 1.00 0.00 H new ATOM 56 N VAL A 7 8.901 9.242 3.717 1.00 0.00 N ATOM 57 CA VAL A 7 9.835 8.777 2.640 1.00 0.00 C ATOM 58 C VAL A 7 9.003 8.099 1.528 1.00 0.00 C ATOM 59 O VAL A 7 9.404 7.112 0.941 1.00 0.00 O ATOM 60 CB VAL A 7 10.857 7.787 3.288 1.00 0.00 C ATOM 61 CG1 VAL A 7 12.019 7.466 2.311 1.00 0.00 C ATOM 62 CG2 VAL A 7 11.461 8.400 4.576 1.00 0.00 C ATOM 0 H VAL A 7 8.726 8.557 4.452 1.00 0.00 H new ATOM 0 HA VAL A 7 10.386 9.604 2.192 1.00 0.00 H new ATOM 0 HB VAL A 7 10.316 6.871 3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.715 6.775 2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.618 7.010 1.406 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.542 8.387 2.052 1.00 0.00 H new ATOM 0 HG21 VAL A 7 12.170 7.698 5.015 1.00 0.00 H new ATOM 0 HG22 VAL A 7 11.975 9.329 4.330 1.00 0.00 H new ATOM 0 HG23 VAL A 7 10.663 8.604 5.290 1.00 0.00 H new ATOM 72 N CYS A 8 7.849 8.664 1.273 1.00 0.00 N ATOM 73 CA CYS A 8 6.941 8.116 0.220 1.00 0.00 C ATOM 74 C CYS A 8 7.278 8.786 -1.132 1.00 0.00 C ATOM 75 O CYS A 8 7.626 9.951 -1.137 1.00 0.00 O ATOM 76 CB CYS A 8 5.488 8.415 0.606 1.00 0.00 C ATOM 77 SG CYS A 8 4.217 7.693 -0.462 1.00 0.00 S ATOM 0 H CYS A 8 7.494 9.490 1.755 1.00 0.00 H new ATOM 0 HA CYS A 8 7.074 7.038 0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.323 8.061 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.352 9.496 0.619 1.00 0.00 H new ATOM 82 N PRO A 9 7.177 8.067 -2.235 1.00 0.00 N ATOM 83 CA PRO A 9 7.350 8.649 -3.598 1.00 0.00 C ATOM 84 C PRO A 9 6.259 9.686 -3.928 1.00 0.00 C ATOM 85 O PRO A 9 5.636 10.254 -3.051 1.00 0.00 O ATOM 86 CB PRO A 9 7.338 7.448 -4.567 1.00 0.00 C ATOM 87 CG PRO A 9 7.246 6.179 -3.718 1.00 0.00 C ATOM 88 CD PRO A 9 6.894 6.606 -2.292 1.00 0.00 C ATOM 0 HA PRO A 9 8.284 9.205 -3.678 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.492 7.515 -5.251 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.241 7.437 -5.177 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.486 5.506 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.192 5.637 -3.734 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.848 6.400 -2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.491 6.061 -1.560 1.00 0.00 H new ATOM 96 N LYS A 10 6.072 9.888 -5.205 1.00 0.00 N ATOM 97 CA LYS A 10 5.066 10.855 -5.730 1.00 0.00 C ATOM 98 C LYS A 10 4.412 10.309 -7.011 1.00 0.00 C ATOM 99 O LYS A 10 4.047 11.044 -7.908 1.00 0.00 O ATOM 100 CB LYS A 10 5.828 12.197 -5.960 1.00 0.00 C ATOM 101 CG LYS A 10 7.299 11.958 -6.452 1.00 0.00 C ATOM 102 CD LYS A 10 7.379 11.299 -7.854 1.00 0.00 C ATOM 103 CE LYS A 10 6.864 12.262 -8.940 1.00 0.00 C ATOM 104 NZ LYS A 10 6.953 11.602 -10.272 1.00 0.00 N ATOM 0 H LYS A 10 6.597 9.402 -5.933 1.00 0.00 H new ATOM 0 HA LYS A 10 4.245 11.015 -5.031 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.292 12.797 -6.695 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.844 12.769 -5.032 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.826 12.912 -6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.817 11.326 -5.731 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.409 11.017 -8.070 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.789 10.383 -7.864 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.832 12.545 -8.731 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.453 13.179 -8.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.605 12.252 -11.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.943 11.353 -10.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.373 10.739 -10.271 1.00 0.00 H new ATOM 118 N ILE A 11 4.286 9.006 -7.032 1.00 0.00 N ATOM 119 CA ILE A 11 3.672 8.294 -8.195 1.00 0.00 C ATOM 120 C ILE A 11 2.158 8.189 -7.965 1.00 0.00 C ATOM 121 O ILE A 11 1.719 7.871 -6.876 1.00 0.00 O ATOM 122 CB ILE A 11 4.312 6.881 -8.302 1.00 0.00 C ATOM 123 CG1 ILE A 11 5.852 7.032 -8.505 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.691 6.125 -9.508 1.00 0.00 C ATOM 125 CD1 ILE A 11 6.554 5.659 -8.451 1.00 0.00 C ATOM 0 H ILE A 11 4.589 8.393 -6.276 1.00 0.00 H new ATOM 0 HA ILE A 11 3.850 8.836 -9.124 1.00 0.00 H new ATOM 0 HB ILE A 11 4.121 6.316 -7.390 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.051 7.509 -9.465 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.262 7.685 -7.734 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.138 5.134 -9.585 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.615 6.028 -9.361 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.883 6.682 -10.425 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.626 5.793 -8.595 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.373 5.196 -7.481 1.00 0.00 H new ATOM 0 HD13 ILE A 11 6.159 5.017 -9.239 1.00 0.00 H new ATOM 137 N LEU A 12 1.412 8.465 -9.008 1.00 0.00 N ATOM 138 CA LEU A 12 -0.076 8.405 -8.937 1.00 0.00 C ATOM 139 C LEU A 12 -0.539 6.985 -8.577 1.00 0.00 C ATOM 140 O LEU A 12 -0.477 6.081 -9.389 1.00 0.00 O ATOM 141 CB LEU A 12 -0.670 8.820 -10.308 1.00 0.00 C ATOM 142 CG LEU A 12 -0.363 10.315 -10.638 1.00 0.00 C ATOM 143 CD1 LEU A 12 1.043 10.528 -11.256 1.00 0.00 C ATOM 144 CD2 LEU A 12 -1.436 10.866 -11.602 1.00 0.00 C ATOM 0 H LEU A 12 1.782 8.734 -9.920 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.424 9.089 -8.163 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.260 8.182 -11.091 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.749 8.662 -10.301 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.381 10.855 -9.691 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.193 11.588 -11.462 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.804 10.183 -10.556 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.121 9.963 -12.185 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.219 11.909 -11.830 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.430 10.284 -12.524 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.418 10.794 -11.134 1.00 0.00 H new ATOM 156 N LYS A 13 -0.986 6.849 -7.355 1.00 0.00 N ATOM 157 CA LYS A 13 -1.475 5.530 -6.848 1.00 0.00 C ATOM 158 C LYS A 13 -2.631 5.797 -5.884 1.00 0.00 C ATOM 159 O LYS A 13 -2.663 6.825 -5.237 1.00 0.00 O ATOM 160 CB LYS A 13 -0.317 4.824 -6.130 1.00 0.00 C ATOM 161 CG LYS A 13 -0.700 3.351 -5.845 1.00 0.00 C ATOM 162 CD LYS A 13 0.501 2.571 -5.253 1.00 0.00 C ATOM 163 CE LYS A 13 1.677 2.488 -6.254 1.00 0.00 C ATOM 164 NZ LYS A 13 1.226 1.880 -7.538 1.00 0.00 N ATOM 0 H LYS A 13 -1.034 7.608 -6.676 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.823 4.892 -7.660 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.583 4.864 -6.744 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.088 5.338 -5.196 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.539 3.317 -5.150 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.031 2.872 -6.767 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.836 3.058 -4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.183 1.565 -4.981 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.077 3.485 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.485 1.894 -5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.055 1.598 -8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.641 1.043 -7.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.666 2.574 -8.073 1.00 0.00 H new ATOM 178 N LYS A 14 -3.544 4.862 -5.813 1.00 0.00 N ATOM 179 CA LYS A 14 -4.718 5.010 -4.914 1.00 0.00 C ATOM 180 C LYS A 14 -4.572 4.212 -3.621 1.00 0.00 C ATOM 181 O LYS A 14 -3.894 3.204 -3.559 1.00 0.00 O ATOM 182 CB LYS A 14 -5.984 4.548 -5.655 1.00 0.00 C ATOM 183 CG LYS A 14 -6.193 5.383 -6.951 1.00 0.00 C ATOM 184 CD LYS A 14 -5.401 4.786 -8.149 1.00 0.00 C ATOM 185 CE LYS A 14 -5.191 5.867 -9.223 1.00 0.00 C ATOM 186 NZ LYS A 14 -4.307 6.945 -8.689 1.00 0.00 N ATOM 0 H LYS A 14 -3.522 3.994 -6.348 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.789 6.063 -4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.900 3.491 -5.906 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.852 4.653 -5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.255 5.416 -7.196 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.873 6.411 -6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.438 4.407 -7.808 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.944 3.941 -8.572 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.744 5.426 -10.114 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.151 6.287 -9.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.755 7.870 -8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.159 6.799 -7.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.390 6.917 -9.180 1.00 0.00 H new ATOM 200 N CYS A 15 -5.244 4.732 -2.629 1.00 0.00 N ATOM 201 CA CYS A 15 -5.249 4.121 -1.267 1.00 0.00 C ATOM 202 C CYS A 15 -6.616 4.280 -0.589 1.00 0.00 C ATOM 203 O CYS A 15 -7.258 5.304 -0.733 1.00 0.00 O ATOM 204 CB CYS A 15 -4.173 4.801 -0.433 1.00 0.00 C ATOM 205 SG CYS A 15 -4.272 6.597 -0.256 1.00 0.00 S ATOM 0 H CYS A 15 -5.806 5.580 -2.709 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.048 3.053 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.192 4.362 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.204 4.558 -0.870 1.00 0.00 H new ATOM 210 N ARG A 16 -7.012 3.256 0.129 1.00 0.00 N ATOM 211 CA ARG A 16 -8.326 3.273 0.850 1.00 0.00 C ATOM 212 C ARG A 16 -8.029 3.587 2.320 1.00 0.00 C ATOM 213 O ARG A 16 -8.799 4.245 2.991 1.00 0.00 O ATOM 214 CB ARG A 16 -9.012 1.888 0.722 1.00 0.00 C ATOM 215 CG ARG A 16 -9.619 1.674 -0.692 1.00 0.00 C ATOM 216 CD ARG A 16 -8.541 1.611 -1.799 1.00 0.00 C ATOM 217 NE ARG A 16 -9.221 1.327 -3.103 1.00 0.00 N ATOM 218 CZ ARG A 16 -9.599 0.117 -3.439 1.00 0.00 C ATOM 219 NH1 ARG A 16 -9.394 -0.895 -2.638 1.00 0.00 N ATOM 220 NH2 ARG A 16 -10.184 -0.041 -4.594 1.00 0.00 N ATOM 0 H ARG A 16 -6.474 2.398 0.248 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.997 4.020 0.427 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.286 1.102 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.798 1.801 1.472 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.196 0.749 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.313 2.485 -0.912 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.996 2.554 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.811 0.833 -1.574 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.395 2.097 -3.749 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.935 -0.749 -1.739 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.693 -1.831 -2.912 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.334 0.763 -5.204 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.491 -0.968 -4.888 1.00 0.00 H new ATOM 234 N ARG A 17 -6.899 3.089 2.754 1.00 0.00 N ATOM 235 CA ARG A 17 -6.413 3.281 4.145 1.00 0.00 C ATOM 236 C ARG A 17 -4.932 3.649 4.049 1.00 0.00 C ATOM 237 O ARG A 17 -4.322 3.504 3.007 1.00 0.00 O ATOM 238 CB ARG A 17 -6.571 1.979 4.973 1.00 0.00 C ATOM 239 CG ARG A 17 -5.827 0.759 4.367 1.00 0.00 C ATOM 240 CD ARG A 17 -6.648 0.093 3.250 1.00 0.00 C ATOM 241 NE ARG A 17 -5.837 -1.040 2.702 1.00 0.00 N ATOM 242 CZ ARG A 17 -5.845 -2.232 3.244 1.00 0.00 C ATOM 243 NH1 ARG A 17 -6.572 -2.485 4.301 1.00 0.00 N ATOM 244 NH2 ARG A 17 -5.105 -3.155 2.695 1.00 0.00 N ATOM 0 H ARG A 17 -6.271 2.535 2.172 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.990 4.060 4.643 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.200 2.154 5.983 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.631 1.740 5.059 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.864 1.080 3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.621 0.031 5.152 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.599 -0.271 3.639 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.879 0.813 2.465 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.258 -0.878 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.144 -1.749 4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.567 -3.419 4.712 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.545 -2.937 1.871 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.086 -4.095 3.090 1.00 0.00 H new ATOM 258 N ASP A 18 -4.389 4.111 5.142 1.00 0.00 N ATOM 259 CA ASP A 18 -2.960 4.508 5.180 1.00 0.00 C ATOM 260 C ASP A 18 -2.000 3.435 4.663 1.00 0.00 C ATOM 261 O ASP A 18 -1.192 3.691 3.790 1.00 0.00 O ATOM 262 CB ASP A 18 -2.662 4.880 6.623 1.00 0.00 C ATOM 263 CG ASP A 18 -3.405 6.187 6.949 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.851 7.223 6.610 1.00 0.00 O ATOM 265 OD2 ASP A 18 -4.483 6.079 7.512 1.00 0.00 O ATOM 0 H ASP A 18 -4.887 4.231 6.024 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.799 5.346 4.502 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.983 4.083 7.294 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.589 5.007 6.769 1.00 0.00 H new ATOM 270 N SER A 19 -2.127 2.259 5.214 1.00 0.00 N ATOM 271 CA SER A 19 -1.248 1.122 4.804 1.00 0.00 C ATOM 272 C SER A 19 -1.667 0.432 3.496 1.00 0.00 C ATOM 273 O SER A 19 -1.304 -0.699 3.229 1.00 0.00 O ATOM 274 CB SER A 19 -1.250 0.146 5.945 1.00 0.00 C ATOM 275 OG SER A 19 -2.601 -0.275 6.093 1.00 0.00 O ATOM 0 H SER A 19 -2.809 2.033 5.938 1.00 0.00 H new ATOM 0 HA SER A 19 -0.253 1.512 4.592 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.597 -0.701 5.736 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.883 0.613 6.859 1.00 0.00 H new ATOM 0 HG SER A 19 -2.664 -0.920 6.828 1.00 0.00 H new ATOM 281 N ASP A 20 -2.424 1.159 2.725 1.00 0.00 N ATOM 282 CA ASP A 20 -2.922 0.643 1.407 1.00 0.00 C ATOM 283 C ASP A 20 -1.830 0.973 0.378 1.00 0.00 C ATOM 284 O ASP A 20 -1.761 0.382 -0.684 1.00 0.00 O ATOM 285 CB ASP A 20 -4.227 1.357 1.027 1.00 0.00 C ATOM 286 CG ASP A 20 -4.941 0.675 -0.163 1.00 0.00 C ATOM 287 OD1 ASP A 20 -4.410 0.743 -1.259 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.996 0.118 0.089 1.00 0.00 O ATOM 0 H ASP A 20 -2.727 2.106 2.951 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.124 -0.427 1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.895 1.373 1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.011 2.395 0.772 1.00 0.00 H new ATOM 293 N CYS A 21 -1.001 1.918 0.749 1.00 0.00 N ATOM 294 CA CYS A 21 0.110 2.358 -0.134 1.00 0.00 C ATOM 295 C CYS A 21 1.368 1.499 0.124 1.00 0.00 C ATOM 296 O CYS A 21 1.580 1.091 1.250 1.00 0.00 O ATOM 297 CB CYS A 21 0.443 3.803 0.156 1.00 0.00 C ATOM 298 SG CYS A 21 1.625 4.428 -1.051 1.00 0.00 S ATOM 0 H CYS A 21 -1.053 2.408 1.642 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.202 2.245 -1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.466 4.405 0.130 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.857 3.893 1.160 1.00 0.00 H new ATOM 303 N PRO A 22 2.172 1.242 -0.890 1.00 0.00 N ATOM 304 CA PRO A 22 3.463 0.508 -0.717 1.00 0.00 C ATOM 305 C PRO A 22 4.517 1.431 -0.086 1.00 0.00 C ATOM 306 O PRO A 22 4.326 2.629 -0.014 1.00 0.00 O ATOM 307 CB PRO A 22 3.859 0.037 -2.117 1.00 0.00 C ATOM 308 CG PRO A 22 2.841 0.641 -3.106 1.00 0.00 C ATOM 309 CD PRO A 22 1.950 1.617 -2.322 1.00 0.00 C ATOM 0 HA PRO A 22 3.375 -0.344 -0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.871 0.361 -2.360 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.851 -1.052 -2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.355 1.159 -3.916 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.239 -0.145 -3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.231 2.653 -2.511 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.902 1.514 -2.603 1.00 0.00 H new ATOM 317 N GLY A 23 5.601 0.839 0.351 1.00 0.00 N ATOM 318 CA GLY A 23 6.696 1.638 0.985 1.00 0.00 C ATOM 319 C GLY A 23 6.308 2.140 2.368 1.00 0.00 C ATOM 320 O GLY A 23 5.378 1.657 2.985 1.00 0.00 O ATOM 0 H GLY A 23 5.775 -0.164 0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.595 1.026 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 23 6.942 2.487 0.347 1.00 0.00 H new ATOM 324 N ALA A 24 7.061 3.118 2.798 1.00 0.00 N ATOM 325 CA ALA A 24 6.836 3.749 4.131 1.00 0.00 C ATOM 326 C ALA A 24 5.685 4.768 4.029 1.00 0.00 C ATOM 327 O ALA A 24 5.485 5.583 4.909 1.00 0.00 O ATOM 328 CB ALA A 24 8.144 4.424 4.540 1.00 0.00 C ATOM 0 H ALA A 24 7.839 3.514 2.270 1.00 0.00 H new ATOM 0 HA ALA A 24 6.554 3.011 4.882 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.020 4.899 5.513 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.936 3.677 4.599 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.411 5.178 3.800 1.00 0.00 H new ATOM 334 N CYS A 25 4.964 4.675 2.939 1.00 0.00 N ATOM 335 CA CYS A 25 3.810 5.584 2.678 1.00 0.00 C ATOM 336 C CYS A 25 2.622 5.384 3.618 1.00 0.00 C ATOM 337 O CYS A 25 2.546 4.452 4.395 1.00 0.00 O ATOM 338 CB CYS A 25 3.305 5.373 1.255 1.00 0.00 C ATOM 339 SG CYS A 25 4.429 5.713 -0.118 1.00 0.00 S ATOM 0 H CYS A 25 5.133 3.990 2.203 1.00 0.00 H new ATOM 0 HA CYS A 25 4.194 6.591 2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.981 4.336 1.169 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.421 5.996 1.121 1.00 0.00 H new ATOM 344 N ILE A 26 1.734 6.328 3.468 1.00 0.00 N ATOM 345 CA ILE A 26 0.466 6.393 4.234 1.00 0.00 C ATOM 346 C ILE A 26 -0.547 6.900 3.189 1.00 0.00 C ATOM 347 O ILE A 26 -0.195 7.058 2.032 1.00 0.00 O ATOM 348 CB ILE A 26 0.585 7.388 5.457 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.529 8.616 5.264 1.00 0.00 C ATOM 350 CG2 ILE A 26 0.993 6.591 6.718 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.034 8.250 5.411 1.00 0.00 C ATOM 0 H ILE A 26 1.849 7.096 2.807 1.00 0.00 H new ATOM 0 HA ILE A 26 0.181 5.437 4.674 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.404 7.834 5.559 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.360 9.047 4.277 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.273 9.383 5.995 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.077 7.270 7.566 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.237 5.836 6.932 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.953 6.104 6.546 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.642 9.143 5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.214 7.846 6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.302 7.504 4.663 1.00 0.00 H new ATOM 363 N CYS A 27 -1.765 7.146 3.596 1.00 0.00 N ATOM 364 CA CYS A 27 -2.790 7.629 2.619 1.00 0.00 C ATOM 365 C CYS A 27 -3.260 9.052 2.863 1.00 0.00 C ATOM 366 O CYS A 27 -3.690 9.399 3.946 1.00 0.00 O ATOM 367 CB CYS A 27 -3.978 6.674 2.676 1.00 0.00 C ATOM 368 SG CYS A 27 -5.296 6.887 1.458 1.00 0.00 S ATOM 0 H CYS A 27 -2.094 7.035 4.555 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.323 7.643 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.595 5.658 2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.423 6.754 3.668 1.00 0.00 H new ATOM 373 N ARG A 28 -3.150 9.827 1.814 1.00 0.00 N ATOM 374 CA ARG A 28 -3.575 11.262 1.874 1.00 0.00 C ATOM 375 C ARG A 28 -5.103 11.357 2.000 1.00 0.00 C ATOM 376 O ARG A 28 -5.808 10.372 1.881 1.00 0.00 O ATOM 377 CB ARG A 28 -3.147 11.983 0.598 1.00 0.00 C ATOM 378 CG ARG A 28 -1.620 11.983 0.406 1.00 0.00 C ATOM 379 CD ARG A 28 -0.936 12.836 1.495 1.00 0.00 C ATOM 380 NE ARG A 28 0.490 13.039 1.093 1.00 0.00 N ATOM 381 CZ ARG A 28 1.289 13.829 1.764 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.864 14.470 2.820 1.00 0.00 N ATOM 383 NH2 ARG A 28 2.516 13.955 1.340 1.00 0.00 N ATOM 0 H ARG A 28 -2.782 9.527 0.912 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.104 11.725 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.618 11.505 -0.261 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.506 13.012 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.243 10.961 0.447 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.372 12.375 -0.580 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.442 13.795 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.992 12.336 2.462 1.00 0.00 H new ATOM 0 HE ARG A 28 0.849 12.549 0.274 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.101 14.358 3.131 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.497 15.083 3.334 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.824 13.447 0.511 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.168 14.562 1.837 1.00 0.00 H new ATOM 397 N GLY A 29 -5.559 12.560 2.236 1.00 0.00 N ATOM 398 CA GLY A 29 -7.026 12.816 2.384 1.00 0.00 C ATOM 399 C GLY A 29 -7.733 12.711 1.024 1.00 0.00 C ATOM 400 O GLY A 29 -8.938 12.557 0.962 1.00 0.00 O ATOM 0 H GLY A 29 -4.971 13.387 2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.458 12.097 3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.187 13.807 2.808 1.00 0.00 H new ATOM 404 N ASN A 30 -6.949 12.797 -0.023 1.00 0.00 N ATOM 405 CA ASN A 30 -7.486 12.713 -1.417 1.00 0.00 C ATOM 406 C ASN A 30 -7.631 11.252 -1.888 1.00 0.00 C ATOM 407 O ASN A 30 -7.909 10.996 -3.044 1.00 0.00 O ATOM 408 CB ASN A 30 -6.527 13.503 -2.341 1.00 0.00 C ATOM 409 CG ASN A 30 -5.079 13.059 -2.124 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.771 11.806 -2.283 1.00 0.00 O flip ATOM 411 ND2 ASN A 30 -4.211 13.848 -1.806 1.00 0.00 N flip ATOM 0 H ASN A 30 -5.938 12.925 0.032 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.486 13.144 -1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.808 13.348 -3.383 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.619 14.571 -2.141 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.440 14.834 -1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.254 13.524 -1.667 1.00 0.00 H new ATOM 418 N GLY A 31 -7.434 10.340 -0.967 1.00 0.00 N ATOM 419 CA GLY A 31 -7.545 8.883 -1.280 1.00 0.00 C ATOM 420 C GLY A 31 -6.405 8.350 -2.155 1.00 0.00 C ATOM 421 O GLY A 31 -6.593 7.371 -2.850 1.00 0.00 O ATOM 0 H GLY A 31 -7.197 10.548 0.003 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.567 8.321 -0.346 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.494 8.700 -1.785 1.00 0.00 H new ATOM 425 N TYR A 32 -5.267 9.000 -2.104 1.00 0.00 N ATOM 426 CA TYR A 32 -4.087 8.556 -2.921 1.00 0.00 C ATOM 427 C TYR A 32 -2.855 8.489 -2.015 1.00 0.00 C ATOM 428 O TYR A 32 -2.782 9.188 -1.023 1.00 0.00 O ATOM 429 CB TYR A 32 -3.784 9.556 -4.063 1.00 0.00 C ATOM 430 CG TYR A 32 -5.036 9.895 -4.895 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.851 8.900 -5.395 1.00 0.00 C ATOM 432 CD2 TYR A 32 -5.363 11.212 -5.155 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.969 9.212 -6.138 1.00 0.00 C ATOM 434 CE2 TYR A 32 -6.481 11.525 -5.898 1.00 0.00 C ATOM 435 CZ TYR A 32 -7.292 10.527 -6.394 1.00 0.00 C ATOM 436 OH TYR A 32 -8.413 10.840 -7.136 1.00 0.00 O ATOM 0 H TYR A 32 -5.101 9.825 -1.528 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.320 7.583 -3.352 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.373 10.473 -3.640 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.020 9.136 -4.717 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.610 7.865 -5.202 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.736 12.004 -4.772 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.596 8.421 -6.522 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.723 12.559 -6.093 1.00 0.00 H new ATOM 0 HH TYR A 32 -8.490 11.814 -7.218 1.00 0.00 H new ATOM 446 N CYS A 33 -1.928 7.646 -2.393 1.00 0.00 N ATOM 447 CA CYS A 33 -0.656 7.462 -1.613 1.00 0.00 C ATOM 448 C CYS A 33 0.045 8.771 -1.213 1.00 0.00 C ATOM 449 O CYS A 33 -0.156 9.797 -1.836 1.00 0.00 O ATOM 450 CB CYS A 33 0.356 6.644 -2.445 1.00 0.00 C ATOM 451 SG CYS A 33 0.350 4.847 -2.553 1.00 0.00 S ATOM 0 H CYS A 33 -1.997 7.063 -3.227 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.960 6.953 -0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.276 7.011 -3.468 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.345 6.924 -2.082 1.00 0.00 H new ATOM 456 N GLY A 34 0.853 8.685 -0.180 1.00 0.00 N ATOM 457 CA GLY A 34 1.584 9.903 0.278 1.00 0.00 C ATOM 458 C GLY A 34 2.342 9.775 1.591 1.00 0.00 C ATOM 459 O GLY A 34 2.617 8.694 2.070 1.00 0.00 O ATOM 0 H GLY A 34 1.033 7.836 0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.291 10.191 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.866 10.718 0.374 1.00 0.00 H new TER 463 GLY A 34