USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=5 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 H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -134:sc= 0.675 (180deg=0.0218) USER MOD Single : A 1 SER OG : rot -170:sc=-0.00256 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -100:sc= 0.833 USER MOD Single : A 30 ASN : amide:sc= 0.129 K(o=0.13,f=-3.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.455 0.464 -1.544 1.00 0.00 N ATOM 2 CA SER A 1 2.787 1.711 -1.970 1.00 0.00 C ATOM 3 C SER A 1 2.127 1.606 -3.354 1.00 0.00 C ATOM 4 O SER A 1 2.725 1.070 -4.289 1.00 0.00 O ATOM 5 CB SER A 1 3.780 2.875 -1.998 1.00 0.00 C ATOM 6 OG SER A 1 4.304 3.097 -0.699 1.00 0.00 O ATOM 0 H1 SER A 1 3.199 0.252 -0.559 1.00 0.00 H new ATOM 0 H3 SER A 1 4.486 0.580 -1.616 1.00 0.00 H new ATOM 0 HA SER A 1 2.003 1.888 -1.234 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.590 2.656 -2.693 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.286 3.777 -2.359 1.00 0.00 H new ATOM 0 HG SER A 1 4.813 3.935 -0.690 1.00 0.00 H new ATOM 12 N GLY A 2 0.920 2.163 -3.500 1.00 0.00 N ATOM 13 CA GLY A 2 0.226 2.313 -4.792 1.00 0.00 C ATOM 14 C GLY A 2 0.075 3.765 -5.268 1.00 0.00 C ATOM 15 O GLY A 2 -0.305 3.993 -6.420 1.00 0.00 O ATOM 0 H GLY A 2 0.385 2.530 -2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.770 1.750 -5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.764 1.865 -4.712 1.00 0.00 H new ATOM 19 N SER A 3 0.392 4.746 -4.417 1.00 0.00 N ATOM 20 CA SER A 3 0.450 6.181 -4.732 1.00 0.00 C ATOM 21 C SER A 3 1.899 6.692 -4.847 1.00 0.00 C ATOM 22 O SER A 3 2.862 5.965 -4.580 1.00 0.00 O ATOM 23 CB SER A 3 -0.325 6.971 -3.669 1.00 0.00 C ATOM 24 OG SER A 3 0.328 6.907 -2.411 1.00 0.00 O ATOM 0 H SER A 3 0.627 4.554 -3.443 1.00 0.00 H new ATOM 0 HA SER A 3 -0.014 6.333 -5.707 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.420 8.011 -3.981 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.335 6.572 -3.579 1.00 0.00 H new ATOM 0 HG SER A 3 -0.184 7.419 -1.750 1.00 0.00 H new ATOM 30 N ASP A 4 2.067 7.959 -5.235 1.00 0.00 N ATOM 31 CA ASP A 4 3.366 8.650 -5.288 1.00 0.00 C ATOM 32 C ASP A 4 3.980 8.924 -3.892 1.00 0.00 C ATOM 33 O ASP A 4 5.183 9.174 -3.775 1.00 0.00 O ATOM 34 CB ASP A 4 3.173 9.964 -6.063 1.00 0.00 C ATOM 35 CG ASP A 4 4.498 10.694 -6.341 1.00 0.00 C ATOM 36 OD1 ASP A 4 5.333 10.163 -7.115 1.00 0.00 O ATOM 37 OD2 ASP A 4 4.692 11.822 -5.825 1.00 0.00 O ATOM 0 H ASP A 4 1.289 8.549 -5.528 1.00 0.00 H new ATOM 0 HA ASP A 4 4.078 7.996 -5.792 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.675 9.752 -7.009 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.514 10.621 -5.496 1.00 0.00 H new ATOM 42 N GLY A 5 3.174 8.859 -2.825 1.00 0.00 N ATOM 43 CA GLY A 5 3.574 9.169 -1.449 1.00 0.00 C ATOM 44 C GLY A 5 2.369 9.314 -0.513 1.00 0.00 C ATOM 45 O GLY A 5 1.750 10.380 -0.455 1.00 0.00 O ATOM 0 H GLY A 5 2.196 8.581 -2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.228 8.381 -1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.152 10.093 -1.440 1.00 0.00 H new ATOM 49 N GLY A 6 2.030 8.244 0.209 1.00 0.00 N ATOM 50 CA GLY A 6 0.906 8.179 1.152 1.00 0.00 C ATOM 51 C GLY A 6 1.124 7.171 2.286 1.00 0.00 C ATOM 52 O GLY A 6 2.226 6.651 2.480 1.00 0.00 O ATOM 0 H GLY A 6 2.547 7.367 0.153 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.743 9.168 1.581 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.001 7.913 0.608 1.00 0.00 H new ATOM 56 N VAL A 7 0.080 6.957 3.096 1.00 0.00 N ATOM 57 CA VAL A 7 0.051 6.052 4.264 1.00 0.00 C ATOM 58 C VAL A 7 0.161 4.563 3.887 1.00 0.00 C ATOM 59 O VAL A 7 -0.810 3.806 3.948 1.00 0.00 O ATOM 60 CB VAL A 7 -1.172 6.337 5.171 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.957 7.632 5.961 1.00 0.00 C ATOM 62 CG2 VAL A 7 -2.507 6.467 4.417 1.00 0.00 C ATOM 0 H VAL A 7 -0.812 7.430 2.953 1.00 0.00 H new ATOM 0 HA VAL A 7 0.949 6.271 4.842 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.245 5.467 5.824 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.824 7.820 6.594 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.067 7.535 6.583 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.826 8.463 5.268 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.309 6.666 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.443 7.288 3.703 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.716 5.539 3.885 1.00 0.00 H new ATOM 72 N CYS A 8 1.366 4.126 3.515 1.00 0.00 N ATOM 73 CA CYS A 8 1.743 2.724 3.319 1.00 0.00 C ATOM 74 C CYS A 8 3.043 2.390 4.091 1.00 0.00 C ATOM 75 O CYS A 8 4.122 2.828 3.677 1.00 0.00 O ATOM 76 CB CYS A 8 1.855 2.384 1.827 1.00 0.00 C ATOM 77 SG CYS A 8 2.241 0.636 1.573 1.00 0.00 S ATOM 0 H CYS A 8 2.139 4.767 3.334 1.00 0.00 H new ATOM 0 HA CYS A 8 0.952 2.097 3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.918 2.627 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.630 2.999 1.370 1.00 0.00 H new ATOM 82 N PRO A 9 2.977 1.643 5.216 1.00 0.00 N ATOM 83 CA PRO A 9 4.141 1.283 6.043 1.00 0.00 C ATOM 84 C PRO A 9 5.261 0.452 5.377 1.00 0.00 C ATOM 85 O PRO A 9 6.344 0.353 5.957 1.00 0.00 O ATOM 86 CB PRO A 9 3.565 0.508 7.237 1.00 0.00 C ATOM 87 CG PRO A 9 2.140 1.034 7.359 1.00 0.00 C ATOM 88 CD PRO A 9 1.752 1.249 5.901 1.00 0.00 C ATOM 0 HA PRO A 9 4.654 2.212 6.293 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.581 -0.568 7.061 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.138 0.690 8.146 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.483 0.319 7.854 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.095 1.959 7.933 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.338 0.338 5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.988 2.021 5.810 1.00 0.00 H new ATOM 96 N LYS A 10 5.026 -0.144 4.193 1.00 0.00 N ATOM 97 CA LYS A 10 5.927 -1.062 3.454 1.00 0.00 C ATOM 98 C LYS A 10 6.527 -2.179 4.336 1.00 0.00 C ATOM 99 O LYS A 10 7.697 -2.129 4.727 1.00 0.00 O ATOM 100 CB LYS A 10 7.028 -0.277 2.713 1.00 0.00 C ATOM 101 CG LYS A 10 6.514 0.697 1.642 1.00 0.00 C ATOM 102 CD LYS A 10 7.711 1.351 0.937 1.00 0.00 C ATOM 103 CE LYS A 10 7.242 2.384 -0.090 1.00 0.00 C ATOM 104 NZ LYS A 10 8.390 3.027 -0.785 1.00 0.00 N ATOM 0 H LYS A 10 4.150 0.009 3.693 1.00 0.00 H new ATOM 0 HA LYS A 10 5.306 -1.570 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.610 0.283 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.707 -0.988 2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.896 0.167 0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.885 1.460 2.100 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.354 1.831 1.674 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.309 0.586 0.442 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.596 1.901 -0.823 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.644 3.147 0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.035 3.721 -1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.993 3.509 -0.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.946 2.301 -1.281 1.00 0.00 H new ATOM 118 N ILE A 11 5.723 -3.204 4.622 1.00 0.00 N ATOM 119 CA ILE A 11 6.071 -4.362 5.471 1.00 0.00 C ATOM 120 C ILE A 11 5.859 -5.705 4.750 1.00 0.00 C ATOM 121 O ILE A 11 5.153 -5.782 3.743 1.00 0.00 O ATOM 122 CB ILE A 11 5.329 -4.317 6.833 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.816 -4.645 6.796 1.00 0.00 C ATOM 124 CG2 ILE A 11 5.599 -2.997 7.576 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.919 -3.780 5.898 1.00 0.00 C ATOM 0 H ILE A 11 4.772 -3.260 4.258 1.00 0.00 H new ATOM 0 HA ILE A 11 7.138 -4.287 5.678 1.00 0.00 H new ATOM 0 HB ILE A 11 5.763 -5.145 7.395 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.706 -5.682 6.480 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.434 -4.579 7.815 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.064 -2.998 8.526 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.668 -2.896 7.761 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.256 -2.160 6.968 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.888 -4.125 5.973 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.978 -2.740 6.219 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.254 -3.860 4.864 1.00 0.00 H new ATOM 137 N LEU A 12 6.428 -6.785 5.293 1.00 0.00 N ATOM 138 CA LEU A 12 6.389 -8.158 4.752 1.00 0.00 C ATOM 139 C LEU A 12 5.029 -8.877 4.933 1.00 0.00 C ATOM 140 O LEU A 12 4.968 -10.105 5.031 1.00 0.00 O ATOM 141 CB LEU A 12 7.563 -8.974 5.338 1.00 0.00 C ATOM 142 CG LEU A 12 8.968 -8.416 5.033 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.023 -9.292 5.709 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.273 -8.382 3.533 1.00 0.00 C ATOM 0 H LEU A 12 6.955 -6.729 6.164 1.00 0.00 H new ATOM 0 HA LEU A 12 6.504 -8.080 3.671 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.440 -9.032 6.419 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.503 -9.993 4.955 1.00 0.00 H new ATOM 0 HG LEU A 12 8.992 -7.395 5.413 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.016 -8.898 5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.859 -9.293 6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.947 -10.311 5.330 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.274 -7.981 3.374 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.218 -9.392 3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.544 -7.749 3.028 1.00 0.00 H new ATOM 156 N LYS A 13 3.919 -8.129 4.955 1.00 0.00 N ATOM 157 CA LYS A 13 2.546 -8.651 4.901 1.00 0.00 C ATOM 158 C LYS A 13 2.253 -9.208 3.501 1.00 0.00 C ATOM 159 O LYS A 13 2.003 -8.447 2.563 1.00 0.00 O ATOM 160 CB LYS A 13 1.561 -7.549 5.328 1.00 0.00 C ATOM 161 CG LYS A 13 0.117 -8.072 5.411 1.00 0.00 C ATOM 162 CD LYS A 13 -0.873 -7.035 5.957 1.00 0.00 C ATOM 163 CE LYS A 13 -0.616 -6.701 7.433 1.00 0.00 C ATOM 164 NZ LYS A 13 -1.672 -5.814 7.985 1.00 0.00 N ATOM 0 H LYS A 13 3.952 -7.111 5.013 1.00 0.00 H new ATOM 0 HA LYS A 13 2.426 -9.479 5.600 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.859 -7.151 6.298 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.608 -6.724 4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.206 -8.385 4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.094 -8.956 6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.804 -6.123 5.364 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.889 -7.412 5.844 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.574 -7.623 8.013 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.356 -6.217 7.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.466 -5.609 8.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.695 -4.925 7.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.596 -6.287 7.912 1.00 0.00 H new ATOM 178 N LYS A 14 2.332 -10.533 3.339 1.00 0.00 N ATOM 179 CA LYS A 14 1.920 -11.246 2.121 1.00 0.00 C ATOM 180 C LYS A 14 0.419 -11.079 1.871 1.00 0.00 C ATOM 181 O LYS A 14 -0.380 -11.037 2.810 1.00 0.00 O ATOM 182 CB LYS A 14 2.345 -12.725 2.175 1.00 0.00 C ATOM 183 CG LYS A 14 1.661 -13.552 3.278 1.00 0.00 C ATOM 184 CD LYS A 14 2.253 -14.964 3.409 1.00 0.00 C ATOM 185 CE LYS A 14 1.995 -15.821 2.162 1.00 0.00 C ATOM 186 NZ LYS A 14 2.530 -17.199 2.328 1.00 0.00 N ATOM 0 H LYS A 14 2.691 -11.154 4.064 1.00 0.00 H new ATOM 0 HA LYS A 14 2.436 -10.801 1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.132 -13.185 1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.424 -12.774 2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.758 -13.031 4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.595 -13.627 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.327 -14.891 3.581 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.823 -15.457 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.924 -15.867 1.966 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.458 -15.352 1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.339 -17.751 1.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.556 -17.156 2.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.069 -17.655 3.141 1.00 0.00 H new ATOM 200 N CYS A 15 0.049 -10.984 0.603 1.00 0.00 N ATOM 201 CA CYS A 15 -1.329 -10.724 0.159 1.00 0.00 C ATOM 202 C CYS A 15 -1.733 -11.463 -1.132 1.00 0.00 C ATOM 203 O CYS A 15 -0.912 -12.081 -1.818 1.00 0.00 O ATOM 204 CB CYS A 15 -1.487 -9.206 0.000 1.00 0.00 C ATOM 205 SG CYS A 15 -0.307 -8.451 -1.147 1.00 0.00 S ATOM 0 H CYS A 15 0.707 -11.086 -0.170 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.006 -11.119 0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.499 -8.992 -0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.377 -8.737 0.978 1.00 0.00 H new ATOM 210 N ARG A 16 -3.025 -11.364 -1.468 1.00 0.00 N ATOM 211 CA ARG A 16 -3.660 -11.805 -2.725 1.00 0.00 C ATOM 212 C ARG A 16 -4.591 -10.751 -3.349 1.00 0.00 C ATOM 213 O ARG A 16 -4.910 -10.864 -4.535 1.00 0.00 O ATOM 214 CB ARG A 16 -4.381 -13.151 -2.505 1.00 0.00 C ATOM 215 CG ARG A 16 -5.514 -13.086 -1.465 1.00 0.00 C ATOM 216 CD ARG A 16 -6.220 -14.441 -1.340 1.00 0.00 C ATOM 217 NE ARG A 16 -7.278 -14.396 -0.314 1.00 0.00 N ATOM 218 CZ ARG A 16 -8.088 -15.378 0.040 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.038 -16.555 -0.519 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.975 -15.196 0.976 1.00 0.00 N ATOM 0 H ARG A 16 -3.703 -10.947 -0.830 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.863 -11.943 -3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.792 -13.492 -3.455 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.651 -13.896 -2.188 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.108 -12.792 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.235 -12.321 -1.754 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.653 -14.719 -2.301 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.493 -15.211 -1.083 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.398 -13.510 0.176 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.357 -16.741 -1.255 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.680 -17.289 -0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.048 -14.291 1.441 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.597 -15.958 1.244 1.00 0.00 H new ATOM 234 N ARG A 17 -4.991 -9.716 -2.596 1.00 0.00 N ATOM 235 CA ARG A 17 -5.748 -8.538 -3.069 1.00 0.00 C ATOM 236 C ARG A 17 -5.305 -7.274 -2.337 1.00 0.00 C ATOM 237 O ARG A 17 -4.601 -7.331 -1.336 1.00 0.00 O ATOM 238 CB ARG A 17 -7.262 -8.770 -2.878 1.00 0.00 C ATOM 239 CG ARG A 17 -8.134 -7.997 -3.879 1.00 0.00 C ATOM 240 CD ARG A 17 -9.595 -8.464 -3.877 1.00 0.00 C ATOM 241 NE ARG A 17 -10.325 -8.013 -2.676 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.490 -8.447 -2.231 1.00 0.00 C ATOM 243 NH1 ARG A 17 -12.143 -9.422 -2.800 1.00 0.00 N ATOM 244 NH2 ARG A 17 -12.027 -7.885 -1.190 1.00 0.00 N ATOM 0 H ARG A 17 -4.789 -9.671 -1.597 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.543 -8.401 -4.131 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.473 -9.835 -2.973 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.541 -8.479 -1.865 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.097 -6.934 -3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.721 -8.115 -4.881 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.096 -8.086 -4.768 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.626 -9.552 -3.931 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.877 -7.280 -2.125 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.756 -9.882 -3.624 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.041 -9.724 -2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.549 -7.115 -0.723 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.927 -8.214 -0.840 1.00 0.00 H new ATOM 258 N ASP A 18 -5.772 -6.124 -2.799 1.00 0.00 N ATOM 259 CA ASP A 18 -5.460 -4.819 -2.193 1.00 0.00 C ATOM 260 C ASP A 18 -6.147 -4.630 -0.826 1.00 0.00 C ATOM 261 O ASP A 18 -5.648 -3.899 0.029 1.00 0.00 O ATOM 262 CB ASP A 18 -5.852 -3.686 -3.151 1.00 0.00 C ATOM 263 CG ASP A 18 -5.192 -3.825 -4.530 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.960 -4.053 -4.584 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.904 -3.715 -5.557 1.00 0.00 O ATOM 0 H ASP A 18 -6.385 -6.060 -3.612 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.385 -4.789 -2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.935 -3.674 -3.270 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.569 -2.729 -2.712 1.00 0.00 H new ATOM 270 N SER A 19 -7.255 -5.344 -0.592 1.00 0.00 N ATOM 271 CA SER A 19 -8.004 -5.395 0.675 1.00 0.00 C ATOM 272 C SER A 19 -7.196 -6.009 1.825 1.00 0.00 C ATOM 273 O SER A 19 -7.497 -5.773 2.997 1.00 0.00 O ATOM 274 CB SER A 19 -9.277 -6.231 0.496 1.00 0.00 C ATOM 275 OG SER A 19 -9.996 -5.844 -0.669 1.00 0.00 O ATOM 0 H SER A 19 -7.675 -5.930 -1.313 1.00 0.00 H new ATOM 0 HA SER A 19 -8.237 -4.362 0.933 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.014 -7.287 0.428 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.915 -6.117 1.373 1.00 0.00 H new ATOM 0 HG SER A 19 -10.741 -5.261 -0.415 1.00 0.00 H new ATOM 281 N ASP A 20 -6.154 -6.782 1.502 1.00 0.00 N ATOM 282 CA ASP A 20 -5.191 -7.328 2.471 1.00 0.00 C ATOM 283 C ASP A 20 -4.257 -6.260 3.076 1.00 0.00 C ATOM 284 O ASP A 20 -3.622 -6.513 4.103 1.00 0.00 O ATOM 285 CB ASP A 20 -4.331 -8.391 1.773 1.00 0.00 C ATOM 286 CG ASP A 20 -5.108 -9.649 1.366 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.917 -10.167 2.172 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.861 -10.152 0.247 1.00 0.00 O ATOM 0 H ASP A 20 -5.950 -7.053 0.540 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.772 -7.750 3.291 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.878 -7.952 0.884 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.516 -8.678 2.437 1.00 0.00 H new ATOM 293 N CYS A 21 -4.169 -5.072 2.465 1.00 0.00 N ATOM 294 CA CYS A 21 -3.172 -4.044 2.771 1.00 0.00 C ATOM 295 C CYS A 21 -3.790 -2.737 3.328 1.00 0.00 C ATOM 296 O CYS A 21 -4.938 -2.409 3.007 1.00 0.00 O ATOM 297 CB CYS A 21 -2.366 -3.792 1.487 1.00 0.00 C ATOM 298 SG CYS A 21 -1.631 -5.263 0.724 1.00 0.00 S ATOM 0 H CYS A 21 -4.810 -4.793 1.722 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.523 -4.401 3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.019 -3.314 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.568 -3.084 1.713 1.00 0.00 H new ATOM 303 N PRO A 22 -3.050 -1.968 4.159 1.00 0.00 N ATOM 304 CA PRO A 22 -3.559 -0.746 4.794 1.00 0.00 C ATOM 305 C PRO A 22 -3.546 0.483 3.865 1.00 0.00 C ATOM 306 O PRO A 22 -2.842 0.514 2.856 1.00 0.00 O ATOM 307 CB PRO A 22 -2.640 -0.531 6.002 1.00 0.00 C ATOM 308 CG PRO A 22 -1.300 -1.073 5.514 1.00 0.00 C ATOM 309 CD PRO A 22 -1.712 -2.271 4.657 1.00 0.00 C ATOM 0 HA PRO A 22 -4.608 -0.862 5.066 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.574 0.522 6.276 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.997 -1.068 6.881 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.750 -0.331 4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.658 -1.370 6.343 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.014 -2.420 3.833 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.713 -3.189 5.244 1.00 0.00 H new ATOM 317 N GLY A 23 -4.287 1.526 4.263 1.00 0.00 N ATOM 318 CA GLY A 23 -4.366 2.879 3.690 1.00 0.00 C ATOM 319 C GLY A 23 -4.047 3.031 2.194 1.00 0.00 C ATOM 320 O GLY A 23 -4.900 2.774 1.341 1.00 0.00 O ATOM 0 H GLY A 23 -4.905 1.437 5.070 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.373 3.259 3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.684 3.522 4.247 1.00 0.00 H new ATOM 324 N ALA A 24 -2.828 3.489 1.883 1.00 0.00 N ATOM 325 CA ALA A 24 -2.351 3.812 0.533 1.00 0.00 C ATOM 326 C ALA A 24 -1.545 2.675 -0.136 1.00 0.00 C ATOM 327 O ALA A 24 -1.038 2.846 -1.252 1.00 0.00 O ATOM 328 CB ALA A 24 -1.522 5.100 0.619 1.00 0.00 C ATOM 0 H ALA A 24 -2.117 3.651 2.596 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.221 3.949 -0.109 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.155 5.363 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.145 5.909 1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.677 4.945 1.290 1.00 0.00 H new ATOM 334 N CYS A 25 -1.394 1.525 0.525 1.00 0.00 N ATOM 335 CA CYS A 25 -0.791 0.346 -0.079 1.00 0.00 C ATOM 336 C CYS A 25 -1.718 -0.308 -1.124 1.00 0.00 C ATOM 337 O CYS A 25 -2.930 -0.086 -1.173 1.00 0.00 O ATOM 338 CB CYS A 25 -0.457 -0.706 0.992 1.00 0.00 C ATOM 339 SG CYS A 25 0.629 -0.293 2.381 1.00 0.00 S ATOM 0 H CYS A 25 -1.688 1.390 1.493 1.00 0.00 H new ATOM 0 HA CYS A 25 0.119 0.686 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.403 -1.047 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.012 -1.558 0.478 1.00 0.00 H new ATOM 344 N ILE A 26 -1.117 -1.199 -1.904 1.00 0.00 N ATOM 345 CA ILE A 26 -1.701 -2.167 -2.834 1.00 0.00 C ATOM 346 C ILE A 26 -0.989 -3.510 -2.631 1.00 0.00 C ATOM 347 O ILE A 26 0.082 -3.566 -2.020 1.00 0.00 O ATOM 348 CB ILE A 26 -1.539 -1.699 -4.303 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.068 -1.371 -4.652 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.482 -0.515 -4.574 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.216 -1.291 -6.153 1.00 0.00 C ATOM 0 H ILE A 26 -0.100 -1.271 -1.902 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.768 -2.263 -2.636 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.821 -2.520 -4.962 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.200 -0.420 -4.191 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.577 -2.131 -4.211 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.367 -0.187 -5.607 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.513 -0.825 -4.404 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.235 0.308 -3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.269 -1.057 -6.312 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.018 -2.248 -6.619 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.400 -0.510 -6.599 1.00 0.00 H new ATOM 363 N CYS A 27 -1.548 -4.590 -3.169 1.00 0.00 N ATOM 364 CA CYS A 27 -0.846 -5.862 -3.264 1.00 0.00 C ATOM 365 C CYS A 27 0.040 -5.834 -4.516 1.00 0.00 C ATOM 366 O CYS A 27 -0.445 -5.929 -5.650 1.00 0.00 O ATOM 367 CB CYS A 27 -1.854 -7.008 -3.257 1.00 0.00 C ATOM 368 SG CYS A 27 -1.107 -8.635 -3.009 1.00 0.00 S ATOM 0 H CYS A 27 -2.495 -4.607 -3.549 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.195 -6.024 -2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.586 -6.831 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.397 -7.008 -4.202 1.00 0.00 H new ATOM 373 N ARG A 28 1.341 -5.599 -4.309 1.00 0.00 N ATOM 374 CA ARG A 28 2.368 -5.439 -5.346 1.00 0.00 C ATOM 375 C ARG A 28 2.566 -6.749 -6.130 1.00 0.00 C ATOM 376 O ARG A 28 2.090 -7.819 -5.743 1.00 0.00 O ATOM 377 CB ARG A 28 3.687 -4.987 -4.678 1.00 0.00 C ATOM 378 CG ARG A 28 3.611 -3.664 -3.887 1.00 0.00 C ATOM 379 CD ARG A 28 3.566 -2.402 -4.756 1.00 0.00 C ATOM 380 NE ARG A 28 4.851 -2.166 -5.445 1.00 0.00 N ATOM 381 CZ ARG A 28 5.201 -1.112 -6.162 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.475 -0.035 -6.232 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.316 -1.122 -6.834 1.00 0.00 N ATOM 0 H ARG A 28 1.725 -5.511 -3.368 1.00 0.00 H new ATOM 0 HA ARG A 28 2.047 -4.681 -6.060 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.021 -5.775 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.449 -4.885 -5.451 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.724 -3.685 -3.254 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.474 -3.602 -3.224 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.770 -2.497 -5.494 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.323 -1.540 -4.134 1.00 0.00 H new ATOM 0 HE ARG A 28 5.551 -2.903 -5.357 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.595 0.021 -5.720 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.786 0.754 -6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.920 -1.943 -6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.585 -0.308 -7.387 1.00 0.00 H new ATOM 397 N GLY A 29 3.323 -6.676 -7.223 1.00 0.00 N ATOM 398 CA GLY A 29 3.526 -7.780 -8.176 1.00 0.00 C ATOM 399 C GLY A 29 4.321 -8.968 -7.615 1.00 0.00 C ATOM 400 O GLY A 29 4.263 -10.071 -8.160 1.00 0.00 O ATOM 0 H GLY A 29 3.828 -5.828 -7.482 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.552 -8.137 -8.512 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.044 -7.395 -9.054 1.00 0.00 H new ATOM 404 N ASN A 30 5.035 -8.755 -6.507 1.00 0.00 N ATOM 405 CA ASN A 30 5.739 -9.789 -5.737 1.00 0.00 C ATOM 406 C ASN A 30 4.831 -10.611 -4.788 1.00 0.00 C ATOM 407 O ASN A 30 5.297 -11.598 -4.212 1.00 0.00 O ATOM 408 CB ASN A 30 6.911 -9.131 -4.977 1.00 0.00 C ATOM 409 CG ASN A 30 6.499 -8.212 -3.834 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.338 -7.894 -3.629 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.446 -7.745 -3.055 1.00 0.00 N ATOM 0 H ASN A 30 5.144 -7.824 -6.105 1.00 0.00 H new ATOM 0 HA ASN A 30 6.115 -10.524 -6.449 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.553 -9.916 -4.579 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.509 -8.559 -5.686 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.210 -7.120 -2.284 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.418 -8.007 -3.221 1.00 0.00 H new ATOM 418 N GLY A 31 3.557 -10.235 -4.611 1.00 0.00 N ATOM 419 CA GLY A 31 2.605 -10.904 -3.710 1.00 0.00 C ATOM 420 C GLY A 31 2.603 -10.386 -2.263 1.00 0.00 C ATOM 421 O GLY A 31 2.152 -11.096 -1.363 1.00 0.00 O ATOM 0 H GLY A 31 3.149 -9.439 -5.101 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.601 -10.794 -4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.829 -11.971 -3.697 1.00 0.00 H new ATOM 425 N TYR A 32 3.106 -9.173 -2.015 1.00 0.00 N ATOM 426 CA TYR A 32 3.148 -8.516 -0.700 1.00 0.00 C ATOM 427 C TYR A 32 2.642 -7.065 -0.771 1.00 0.00 C ATOM 428 O TYR A 32 2.583 -6.454 -1.843 1.00 0.00 O ATOM 429 CB TYR A 32 4.587 -8.536 -0.168 1.00 0.00 C ATOM 430 CG TYR A 32 5.164 -9.886 0.219 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.660 -10.766 -0.763 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.276 -10.229 1.578 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.232 -11.997 -0.392 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.865 -11.449 1.961 1.00 0.00 C ATOM 435 CZ TYR A 32 6.334 -12.345 0.976 1.00 0.00 C ATOM 436 OH TYR A 32 6.890 -13.529 1.350 1.00 0.00 O ATOM 0 H TYR A 32 3.512 -8.597 -2.752 1.00 0.00 H new ATOM 0 HA TYR A 32 2.489 -9.064 -0.026 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.234 -8.097 -0.927 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.634 -7.886 0.705 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.601 -10.494 -1.807 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.907 -9.551 2.334 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.593 -12.676 -1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.958 -11.699 3.007 1.00 0.00 H new ATOM 0 HH TYR A 32 6.879 -13.601 2.327 1.00 0.00 H new ATOM 446 N CYS A 33 2.275 -6.491 0.375 1.00 0.00 N ATOM 447 CA CYS A 33 1.810 -5.108 0.469 1.00 0.00 C ATOM 448 C CYS A 33 2.941 -4.085 0.228 1.00 0.00 C ATOM 449 O CYS A 33 4.061 -4.244 0.723 1.00 0.00 O ATOM 450 CB CYS A 33 1.165 -4.900 1.844 1.00 0.00 C ATOM 451 SG CYS A 33 -0.312 -5.913 2.136 1.00 0.00 S ATOM 0 H CYS A 33 2.292 -6.977 1.271 1.00 0.00 H new ATOM 0 HA CYS A 33 1.077 -4.936 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.902 -5.122 2.616 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.898 -3.849 1.952 1.00 0.00 H new ATOM 456 N GLY A 34 2.638 -2.998 -0.487 1.00 0.00 N ATOM 457 CA GLY A 34 3.544 -1.868 -0.740 1.00 0.00 C ATOM 458 C GLY A 34 2.817 -0.701 -1.414 1.00 0.00 C ATOM 459 O GLY A 34 1.659 -0.848 -1.798 1.00 0.00 O ATOM 0 H GLY A 34 1.724 -2.874 -0.922 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.978 -1.532 0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.369 -2.197 -1.372 1.00 0.00 H new TER 463 GLY A 34