USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 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+ 132:sc= 0.013 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.657 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -165:sc= 0.762 (180deg=0.65) USER MOD Single : A 13 LYS NZ :NH3+ -129:sc= 0.562 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0144 K(o=0.014,f=-5.5!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.394 0.561 -1.745 1.00 0.00 N ATOM 2 CA SER A 1 2.714 1.797 -2.193 1.00 0.00 C ATOM 3 C SER A 1 2.085 1.670 -3.591 1.00 0.00 C ATOM 4 O SER A 1 2.573 0.912 -4.436 1.00 0.00 O ATOM 5 CB SER A 1 3.680 2.988 -2.190 1.00 0.00 C ATOM 6 OG SER A 1 4.168 3.239 -0.881 1.00 0.00 O ATOM 0 H1 SER A 1 4.338 0.798 -1.377 1.00 0.00 H new ATOM 0 H3 SER A 1 3.490 -0.093 -2.548 1.00 0.00 H new ATOM 0 HA SER A 1 1.909 1.964 -1.478 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.515 2.787 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.172 3.875 -2.570 1.00 0.00 H new ATOM 0 HG SER A 1 4.784 4.001 -0.902 1.00 0.00 H new ATOM 12 N GLY A 2 1.018 2.434 -3.860 1.00 0.00 N ATOM 13 CA GLY A 2 0.257 2.395 -5.119 1.00 0.00 C ATOM 14 C GLY A 2 -0.052 3.765 -5.737 1.00 0.00 C ATOM 15 O GLY A 2 0.289 4.819 -5.193 1.00 0.00 O ATOM 0 H GLY A 2 0.650 3.113 -3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.816 1.804 -5.845 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.684 1.874 -4.941 1.00 0.00 H new ATOM 19 N SER A 3 -0.721 3.736 -6.893 1.00 0.00 N ATOM 20 CA SER A 3 -1.024 4.885 -7.771 1.00 0.00 C ATOM 21 C SER A 3 -1.990 5.938 -7.191 1.00 0.00 C ATOM 22 O SER A 3 -2.216 6.975 -7.816 1.00 0.00 O ATOM 23 CB SER A 3 -1.593 4.376 -9.102 1.00 0.00 C ATOM 24 OG SER A 3 -0.716 3.423 -9.693 1.00 0.00 O ATOM 0 H SER A 3 -1.090 2.862 -7.269 1.00 0.00 H new ATOM 0 HA SER A 3 -0.071 5.399 -7.895 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.571 3.924 -8.936 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.741 5.213 -9.784 1.00 0.00 H new ATOM 0 HG SER A 3 -1.097 3.109 -10.540 1.00 0.00 H new ATOM 30 N ASP A 4 -2.553 5.709 -5.999 1.00 0.00 N ATOM 31 CA ASP A 4 -3.414 6.652 -5.265 1.00 0.00 C ATOM 32 C ASP A 4 -2.716 7.984 -4.900 1.00 0.00 C ATOM 33 O ASP A 4 -3.380 8.999 -4.678 1.00 0.00 O ATOM 34 CB ASP A 4 -3.929 5.940 -4.004 1.00 0.00 C ATOM 35 CG ASP A 4 -4.961 6.777 -3.230 1.00 0.00 C ATOM 36 OD1 ASP A 4 -6.096 6.960 -3.737 1.00 0.00 O ATOM 37 OD2 ASP A 4 -4.654 7.228 -2.100 1.00 0.00 O ATOM 0 H ASP A 4 -2.418 4.831 -5.498 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.237 6.937 -5.920 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.378 4.988 -4.287 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.087 5.713 -3.350 1.00 0.00 H new ATOM 42 N GLY A 5 -1.375 8.001 -4.872 1.00 0.00 N ATOM 43 CA GLY A 5 -0.538 9.189 -4.653 1.00 0.00 C ATOM 44 C GLY A 5 -0.024 9.364 -3.215 1.00 0.00 C ATOM 45 O GLY A 5 0.785 10.261 -2.958 1.00 0.00 O ATOM 0 H GLY A 5 -0.823 7.154 -5.007 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.318 9.141 -5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.111 10.075 -4.929 1.00 0.00 H new ATOM 49 N GLY A 6 -0.461 8.512 -2.283 1.00 0.00 N ATOM 50 CA GLY A 6 0.081 8.409 -0.923 1.00 0.00 C ATOM 51 C GLY A 6 1.421 7.661 -0.859 1.00 0.00 C ATOM 52 O GLY A 6 1.894 7.104 -1.855 1.00 0.00 O ATOM 0 H GLY A 6 -1.223 7.856 -2.458 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.212 9.411 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.643 7.898 -0.288 1.00 0.00 H new ATOM 56 N VAL A 7 1.953 7.511 0.358 1.00 0.00 N ATOM 57 CA VAL A 7 3.107 6.658 0.688 1.00 0.00 C ATOM 58 C VAL A 7 2.729 5.665 1.782 1.00 0.00 C ATOM 59 O VAL A 7 2.256 6.049 2.855 1.00 0.00 O ATOM 60 CB VAL A 7 4.358 7.493 1.037 1.00 0.00 C ATOM 61 CG1 VAL A 7 4.196 8.447 2.229 1.00 0.00 C ATOM 62 CG2 VAL A 7 5.576 6.592 1.281 1.00 0.00 C ATOM 0 H VAL A 7 1.580 7.997 1.173 1.00 0.00 H new ATOM 0 HA VAL A 7 3.379 6.082 -0.196 1.00 0.00 H new ATOM 0 HB VAL A 7 4.509 8.120 0.159 1.00 0.00 H new ATOM 0 HG11 VAL A 7 5.129 8.987 2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.397 9.158 2.020 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.947 7.874 3.122 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.441 7.208 1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.368 5.915 2.110 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.785 6.012 0.382 1.00 0.00 H new ATOM 72 N CYS A 8 2.890 4.373 1.499 1.00 0.00 N ATOM 73 CA CYS A 8 2.611 3.302 2.444 1.00 0.00 C ATOM 74 C CYS A 8 3.856 2.934 3.283 1.00 0.00 C ATOM 75 O CYS A 8 4.861 2.501 2.708 1.00 0.00 O ATOM 76 CB CYS A 8 2.111 2.068 1.693 1.00 0.00 C ATOM 77 SG CYS A 8 1.451 0.857 2.846 1.00 0.00 S ATOM 0 H CYS A 8 3.222 4.040 0.594 1.00 0.00 H new ATOM 0 HA CYS A 8 1.842 3.657 3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.340 2.357 0.978 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.927 1.627 1.121 1.00 0.00 H new ATOM 82 N PRO A 9 3.826 3.064 4.626 1.00 0.00 N ATOM 83 CA PRO A 9 4.861 2.522 5.507 1.00 0.00 C ATOM 84 C PRO A 9 4.793 0.982 5.513 1.00 0.00 C ATOM 85 O PRO A 9 3.993 0.376 6.233 1.00 0.00 O ATOM 86 CB PRO A 9 4.610 3.164 6.877 1.00 0.00 C ATOM 87 CG PRO A 9 3.109 3.449 6.874 1.00 0.00 C ATOM 88 CD PRO A 9 2.804 3.751 5.407 1.00 0.00 C ATOM 0 HA PRO A 9 5.874 2.755 5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.889 2.494 7.690 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.191 4.078 7.004 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.538 2.594 7.235 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.860 4.293 7.517 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.808 3.401 5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.827 4.824 5.218 1.00 0.00 H new ATOM 96 N LYS A 10 5.593 0.344 4.649 1.00 0.00 N ATOM 97 CA LYS A 10 5.574 -1.098 4.351 1.00 0.00 C ATOM 98 C LYS A 10 5.789 -1.995 5.573 1.00 0.00 C ATOM 99 O LYS A 10 6.517 -1.662 6.512 1.00 0.00 O ATOM 100 CB LYS A 10 6.637 -1.420 3.283 1.00 0.00 C ATOM 101 CG LYS A 10 6.147 -1.093 1.865 1.00 0.00 C ATOM 102 CD LYS A 10 7.247 -1.257 0.802 1.00 0.00 C ATOM 103 CE LYS A 10 7.838 -2.676 0.707 1.00 0.00 C ATOM 104 NZ LYS A 10 6.898 -3.654 0.098 1.00 0.00 N ATOM 0 H LYS A 10 6.305 0.840 4.113 1.00 0.00 H new ATOM 0 HA LYS A 10 4.571 -1.317 3.985 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.544 -0.853 3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.900 -2.476 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.308 -1.743 1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.775 -0.069 1.841 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.839 -0.981 -0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.052 -0.556 1.020 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.754 -2.644 0.117 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.113 -3.017 1.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.233 -4.621 0.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.952 -3.529 0.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.851 -3.497 -0.929 1.00 0.00 H new ATOM 118 N ILE A 11 5.204 -3.187 5.473 1.00 0.00 N ATOM 119 CA ILE A 11 5.338 -4.347 6.366 1.00 0.00 C ATOM 120 C ILE A 11 5.420 -5.643 5.538 1.00 0.00 C ATOM 121 O ILE A 11 5.010 -5.672 4.376 1.00 0.00 O ATOM 122 CB ILE A 11 4.186 -4.408 7.406 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.775 -4.735 6.852 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.150 -3.156 8.298 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.142 -3.751 5.855 1.00 0.00 C ATOM 0 H ILE A 11 4.569 -3.388 4.701 1.00 0.00 H new ATOM 0 HA ILE A 11 6.264 -4.238 6.931 1.00 0.00 H new ATOM 0 HB ILE A 11 4.445 -5.277 8.010 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.824 -5.712 6.371 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.098 -4.831 7.701 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.330 -3.240 9.011 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.092 -3.067 8.839 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.003 -2.272 7.678 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.158 -4.115 5.559 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.040 -2.772 6.324 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.778 -3.666 4.974 1.00 0.00 H new ATOM 137 N LEU A 12 5.900 -6.740 6.134 1.00 0.00 N ATOM 138 CA LEU A 12 6.068 -8.057 5.484 1.00 0.00 C ATOM 139 C LEU A 12 4.752 -8.864 5.358 1.00 0.00 C ATOM 140 O LEU A 12 4.768 -10.098 5.336 1.00 0.00 O ATOM 141 CB LEU A 12 7.171 -8.857 6.210 1.00 0.00 C ATOM 142 CG LEU A 12 8.565 -8.197 6.210 1.00 0.00 C ATOM 143 CD1 LEU A 12 9.533 -9.052 7.028 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.142 -8.047 4.801 1.00 0.00 C ATOM 0 H LEU A 12 6.193 -6.742 7.111 1.00 0.00 H new ATOM 0 HA LEU A 12 6.377 -7.873 4.455 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.862 -9.017 7.243 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.251 -9.840 5.745 1.00 0.00 H new ATOM 0 HG LEU A 12 8.446 -7.203 6.641 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.519 -8.586 7.029 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.170 -9.134 8.052 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.602 -10.046 6.587 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.124 -7.577 4.858 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.236 -9.030 4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.477 -7.427 4.200 1.00 0.00 H new ATOM 156 N LYS A 13 3.599 -8.191 5.268 1.00 0.00 N ATOM 157 CA LYS A 13 2.294 -8.814 4.997 1.00 0.00 C ATOM 158 C LYS A 13 2.219 -9.312 3.547 1.00 0.00 C ATOM 159 O LYS A 13 2.062 -8.514 2.618 1.00 0.00 O ATOM 160 CB LYS A 13 1.149 -7.838 5.326 1.00 0.00 C ATOM 161 CG LYS A 13 -0.217 -8.536 5.193 1.00 0.00 C ATOM 162 CD LYS A 13 -1.414 -7.608 5.412 1.00 0.00 C ATOM 163 CE LYS A 13 -1.489 -7.036 6.832 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.783 -6.342 7.058 1.00 0.00 N ATOM 0 H LYS A 13 3.544 -7.179 5.383 1.00 0.00 H new ATOM 0 HA LYS A 13 2.182 -9.683 5.645 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.270 -7.456 6.340 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.192 -6.980 4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.291 -8.980 4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.267 -9.353 5.912 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.362 -6.785 4.699 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.332 -8.155 5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.372 -7.840 7.559 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.666 -6.340 6.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.605 -5.391 7.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.296 -6.262 6.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.355 -6.886 7.735 1.00 0.00 H new ATOM 178 N LYS A 14 2.344 -10.630 3.350 1.00 0.00 N ATOM 179 CA LYS A 14 2.034 -11.286 2.071 1.00 0.00 C ATOM 180 C LYS A 14 0.525 -11.208 1.823 1.00 0.00 C ATOM 181 O LYS A 14 -0.273 -11.315 2.757 1.00 0.00 O ATOM 182 CB LYS A 14 2.557 -12.731 2.029 1.00 0.00 C ATOM 183 CG LYS A 14 1.959 -13.678 3.086 1.00 0.00 C ATOM 184 CD LYS A 14 2.604 -15.068 2.990 1.00 0.00 C ATOM 185 CE LYS A 14 1.977 -16.079 3.963 1.00 0.00 C ATOM 186 NZ LYS A 14 2.288 -15.770 5.385 1.00 0.00 N ATOM 0 H LYS A 14 2.663 -11.274 4.074 1.00 0.00 H new ATOM 0 HA LYS A 14 2.548 -10.762 1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.357 -13.144 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.640 -12.712 2.153 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.116 -13.266 4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.882 -13.760 2.941 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.505 -15.441 1.971 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.671 -14.984 3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.896 -16.089 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.338 -17.080 3.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.843 -16.481 6.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.318 -15.786 5.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.921 -14.827 5.624 1.00 0.00 H new ATOM 200 N CYS A 15 0.142 -11.001 0.572 1.00 0.00 N ATOM 201 CA CYS A 15 -1.246 -10.724 0.176 1.00 0.00 C ATOM 202 C CYS A 15 -1.677 -11.402 -1.140 1.00 0.00 C ATOM 203 O CYS A 15 -0.867 -11.963 -1.883 1.00 0.00 O ATOM 204 CB CYS A 15 -1.425 -9.198 0.115 1.00 0.00 C ATOM 205 SG CYS A 15 -0.313 -8.367 -1.055 1.00 0.00 S ATOM 0 H CYS A 15 0.791 -11.019 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.905 -11.162 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.456 -8.975 -0.159 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.263 -8.784 1.110 1.00 0.00 H new ATOM 210 N ARG A 16 -2.983 -11.319 -1.422 1.00 0.00 N ATOM 211 CA ARG A 16 -3.670 -11.758 -2.652 1.00 0.00 C ATOM 212 C ARG A 16 -4.649 -10.701 -3.194 1.00 0.00 C ATOM 213 O ARG A 16 -5.065 -10.794 -4.350 1.00 0.00 O ATOM 214 CB ARG A 16 -4.423 -13.075 -2.380 1.00 0.00 C ATOM 215 CG ARG A 16 -3.492 -14.245 -2.012 1.00 0.00 C ATOM 216 CD ARG A 16 -4.269 -15.553 -1.810 1.00 0.00 C ATOM 217 NE ARG A 16 -5.147 -15.499 -0.623 1.00 0.00 N ATOM 218 CZ ARG A 16 -6.018 -16.413 -0.233 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.206 -17.522 -0.894 1.00 0.00 N ATOM 220 NH2 ARG A 16 -6.730 -16.228 0.841 1.00 0.00 N ATOM 0 H ARG A 16 -3.637 -10.915 -0.752 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.906 -11.908 -3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.135 -12.918 -1.570 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.001 -13.344 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.751 -14.381 -2.800 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.947 -14.002 -1.100 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.870 -15.758 -2.696 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.566 -16.379 -1.703 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.073 -14.665 -0.041 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.671 -17.707 -1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.888 -18.204 -0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -6.617 -15.374 1.387 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.401 -16.937 1.137 1.00 0.00 H new ATOM 234 N ARG A 17 -5.004 -9.696 -2.380 1.00 0.00 N ATOM 235 CA ARG A 17 -5.972 -8.618 -2.659 1.00 0.00 C ATOM 236 C ARG A 17 -5.403 -7.274 -2.218 1.00 0.00 C ATOM 237 O ARG A 17 -4.667 -7.219 -1.236 1.00 0.00 O ATOM 238 CB ARG A 17 -7.265 -8.849 -1.851 1.00 0.00 C ATOM 239 CG ARG A 17 -7.868 -10.262 -1.919 1.00 0.00 C ATOM 240 CD ARG A 17 -9.091 -10.386 -0.999 1.00 0.00 C ATOM 241 NE ARG A 17 -8.719 -10.211 0.419 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.503 -9.950 1.445 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.799 -9.869 1.343 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.962 -9.756 2.609 1.00 0.00 N ATOM 0 H ARG A 17 -4.598 -9.606 -1.449 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.176 -8.619 -3.730 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.062 -8.614 -0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.016 -8.139 -2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.157 -10.489 -2.945 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.116 -10.996 -1.630 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.834 -9.638 -1.277 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.554 -11.363 -1.137 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.726 -10.304 0.632 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.249 -10.010 0.439 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.364 -9.664 2.167 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.949 -9.807 2.715 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.550 -9.552 3.417 1.00 0.00 H new ATOM 258 N ASP A 18 -5.832 -6.172 -2.827 1.00 0.00 N ATOM 259 CA ASP A 18 -5.512 -4.833 -2.299 1.00 0.00 C ATOM 260 C ASP A 18 -6.191 -4.577 -0.934 1.00 0.00 C ATOM 261 O ASP A 18 -5.699 -3.787 -0.128 1.00 0.00 O ATOM 262 CB ASP A 18 -5.907 -3.747 -3.309 1.00 0.00 C ATOM 263 CG ASP A 18 -5.237 -3.953 -4.676 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.994 -4.101 -4.714 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.952 -3.965 -5.706 1.00 0.00 O ATOM 0 H ASP A 18 -6.396 -6.170 -3.677 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.434 -4.792 -2.142 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.990 -3.746 -3.434 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.631 -2.769 -2.915 1.00 0.00 H new ATOM 270 N SER A 19 -7.285 -5.298 -0.649 1.00 0.00 N ATOM 271 CA SER A 19 -8.039 -5.292 0.613 1.00 0.00 C ATOM 272 C SER A 19 -7.268 -5.912 1.788 1.00 0.00 C ATOM 273 O SER A 19 -7.583 -5.637 2.946 1.00 0.00 O ATOM 274 CB SER A 19 -9.346 -6.077 0.440 1.00 0.00 C ATOM 275 OG SER A 19 -10.089 -5.614 -0.680 1.00 0.00 O ATOM 0 H SER A 19 -7.691 -5.938 -1.332 1.00 0.00 H new ATOM 0 HA SER A 19 -8.225 -4.244 0.848 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.121 -7.136 0.316 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.950 -5.983 1.342 1.00 0.00 H new ATOM 0 HG SER A 19 -10.914 -6.136 -0.763 1.00 0.00 H new ATOM 281 N ASP A 20 -6.250 -6.735 1.509 1.00 0.00 N ATOM 282 CA ASP A 20 -5.330 -7.272 2.528 1.00 0.00 C ATOM 283 C ASP A 20 -4.443 -6.180 3.152 1.00 0.00 C ATOM 284 O ASP A 20 -4.043 -6.283 4.315 1.00 0.00 O ATOM 285 CB ASP A 20 -4.438 -8.337 1.869 1.00 0.00 C ATOM 286 CG ASP A 20 -5.204 -9.578 1.393 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.270 -9.917 1.961 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.726 -10.227 0.437 1.00 0.00 O ATOM 0 H ASP A 20 -6.037 -7.052 0.563 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.929 -7.701 3.332 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.923 -7.891 1.018 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.671 -8.645 2.579 1.00 0.00 H new ATOM 293 N CYS A 21 -4.130 -5.132 2.386 1.00 0.00 N ATOM 294 CA CYS A 21 -3.137 -4.113 2.717 1.00 0.00 C ATOM 295 C CYS A 21 -3.740 -2.845 3.368 1.00 0.00 C ATOM 296 O CYS A 21 -4.936 -2.573 3.208 1.00 0.00 O ATOM 297 CB CYS A 21 -2.399 -3.781 1.411 1.00 0.00 C ATOM 298 SG CYS A 21 -1.571 -5.201 0.643 1.00 0.00 S ATOM 0 H CYS A 21 -4.579 -4.966 1.485 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.457 -4.503 3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.112 -3.362 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.658 -3.008 1.612 1.00 0.00 H new ATOM 303 N PRO A 22 -2.928 -2.038 4.087 1.00 0.00 N ATOM 304 CA PRO A 22 -3.365 -0.759 4.660 1.00 0.00 C ATOM 305 C PRO A 22 -3.601 0.324 3.588 1.00 0.00 C ATOM 306 O PRO A 22 -3.186 0.179 2.437 1.00 0.00 O ATOM 307 CB PRO A 22 -2.264 -0.368 5.655 1.00 0.00 C ATOM 308 CG PRO A 22 -1.013 -1.006 5.057 1.00 0.00 C ATOM 309 CD PRO A 22 -1.541 -2.306 4.456 1.00 0.00 C ATOM 0 HA PRO A 22 -4.333 -0.855 5.151 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.163 0.714 5.740 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.471 -0.748 6.655 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.558 -0.368 4.300 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.253 -1.192 5.816 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.955 -2.601 3.586 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.478 -3.123 5.175 1.00 0.00 H new ATOM 317 N GLY A 23 -4.249 1.426 3.982 1.00 0.00 N ATOM 318 CA GLY A 23 -4.787 2.514 3.143 1.00 0.00 C ATOM 319 C GLY A 23 -3.999 2.891 1.880 1.00 0.00 C ATOM 320 O GLY A 23 -4.523 2.807 0.767 1.00 0.00 O ATOM 0 H GLY A 23 -4.427 1.598 4.972 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.797 2.237 2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.874 3.406 3.764 1.00 0.00 H new ATOM 324 N ALA A 24 -2.757 3.353 2.051 1.00 0.00 N ATOM 325 CA ALA A 24 -1.899 3.846 0.965 1.00 0.00 C ATOM 326 C ALA A 24 -1.204 2.731 0.151 1.00 0.00 C ATOM 327 O ALA A 24 -0.659 3.001 -0.924 1.00 0.00 O ATOM 328 CB ALA A 24 -0.867 4.804 1.575 1.00 0.00 C ATOM 0 H ALA A 24 -2.309 3.396 2.966 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.536 4.358 0.243 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.216 5.186 0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.382 5.636 2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.269 4.272 2.315 1.00 0.00 H new ATOM 334 N CYS A 25 -1.200 1.491 0.650 1.00 0.00 N ATOM 335 CA CYS A 25 -0.696 0.327 -0.077 1.00 0.00 C ATOM 336 C CYS A 25 -1.707 -0.260 -1.089 1.00 0.00 C ATOM 337 O CYS A 25 -2.911 0.006 -1.074 1.00 0.00 O ATOM 338 CB CYS A 25 -0.270 -0.792 0.899 1.00 0.00 C ATOM 339 SG CYS A 25 1.356 -0.787 1.696 1.00 0.00 S ATOM 0 H CYS A 25 -1.551 1.267 1.581 1.00 0.00 H new ATOM 0 HA CYS A 25 0.162 0.693 -0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.013 -0.816 1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.354 -1.734 0.357 1.00 0.00 H new ATOM 344 N ILE A 26 -1.169 -1.141 -1.929 1.00 0.00 N ATOM 345 CA ILE A 26 -1.787 -2.096 -2.851 1.00 0.00 C ATOM 346 C ILE A 26 -1.075 -3.446 -2.654 1.00 0.00 C ATOM 347 O ILE A 26 0.004 -3.500 -2.052 1.00 0.00 O ATOM 348 CB ILE A 26 -1.653 -1.629 -4.321 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.190 -1.319 -4.715 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.575 -0.421 -4.569 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.061 -1.343 -6.226 1.00 0.00 C ATOM 0 H ILE A 26 -0.153 -1.212 -1.987 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.853 -2.180 -2.640 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.967 -2.452 -4.963 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.081 -0.337 -4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.467 -2.044 -4.235 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.478 -0.096 -5.605 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.609 -0.706 -4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.292 0.395 -3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.109 -1.117 -6.424 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.177 -2.331 -6.619 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.569 -0.598 -6.711 1.00 0.00 H new ATOM 363 N CYS A 27 -1.632 -4.535 -3.178 1.00 0.00 N ATOM 364 CA CYS A 27 -0.927 -5.812 -3.250 1.00 0.00 C ATOM 365 C CYS A 27 -0.063 -5.835 -4.520 1.00 0.00 C ATOM 366 O CYS A 27 -0.573 -5.950 -5.641 1.00 0.00 O ATOM 367 CB CYS A 27 -1.923 -6.966 -3.172 1.00 0.00 C ATOM 368 SG CYS A 27 -1.145 -8.577 -2.905 1.00 0.00 S ATOM 0 H CYS A 27 -2.577 -4.558 -3.562 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.256 -5.933 -2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.627 -6.773 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.501 -6.999 -4.096 1.00 0.00 H new ATOM 373 N ARG A 28 1.246 -5.628 -4.348 1.00 0.00 N ATOM 374 CA ARG A 28 2.245 -5.495 -5.416 1.00 0.00 C ATOM 375 C ARG A 28 2.421 -6.817 -6.180 1.00 0.00 C ATOM 376 O ARG A 28 2.012 -7.889 -5.726 1.00 0.00 O ATOM 377 CB ARG A 28 3.588 -5.041 -4.798 1.00 0.00 C ATOM 378 CG ARG A 28 3.540 -3.713 -4.016 1.00 0.00 C ATOM 379 CD ARG A 28 3.455 -2.460 -4.895 1.00 0.00 C ATOM 380 NE ARG A 28 4.712 -2.218 -5.631 1.00 0.00 N ATOM 381 CZ ARG A 28 5.021 -1.173 -6.378 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.272 -0.111 -6.447 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.116 -1.174 -7.082 1.00 0.00 N ATOM 0 H ARG A 28 1.658 -5.545 -3.419 1.00 0.00 H new ATOM 0 HA ARG A 28 1.901 -4.748 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.944 -5.824 -4.129 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.323 -4.946 -5.597 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.680 -3.731 -3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.429 -3.642 -3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.634 -2.569 -5.604 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.226 -1.595 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 28 5.426 -2.943 -5.554 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.406 -0.062 -5.910 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.551 0.672 -7.038 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.737 -1.983 -7.058 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.353 -0.366 -7.658 1.00 0.00 H new ATOM 397 N GLY A 29 3.110 -6.753 -7.317 1.00 0.00 N ATOM 398 CA GLY A 29 3.360 -7.895 -8.214 1.00 0.00 C ATOM 399 C GLY A 29 4.276 -8.977 -7.621 1.00 0.00 C ATOM 400 O GLY A 29 4.279 -10.118 -8.087 1.00 0.00 O ATOM 0 H GLY A 29 3.524 -5.884 -7.655 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.405 -8.349 -8.479 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.805 -7.526 -9.138 1.00 0.00 H new ATOM 404 N ASN A 30 5.023 -8.633 -6.567 1.00 0.00 N ATOM 405 CA ASN A 30 5.834 -9.554 -5.759 1.00 0.00 C ATOM 406 C ASN A 30 5.021 -10.398 -4.743 1.00 0.00 C ATOM 407 O ASN A 30 5.578 -11.308 -4.128 1.00 0.00 O ATOM 408 CB ASN A 30 6.960 -8.751 -5.077 1.00 0.00 C ATOM 409 CG ASN A 30 6.469 -7.661 -4.136 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.504 -7.813 -3.405 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.102 -6.509 -4.137 1.00 0.00 N ATOM 0 H ASN A 30 5.083 -7.669 -6.239 1.00 0.00 H new ATOM 0 HA ASN A 30 6.260 -10.297 -6.433 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.594 -9.439 -4.518 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.584 -8.297 -5.847 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.785 -5.753 -3.530 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.910 -6.372 -4.744 1.00 0.00 H new ATOM 418 N GLY A 31 3.720 -10.125 -4.566 1.00 0.00 N ATOM 419 CA GLY A 31 2.826 -10.865 -3.663 1.00 0.00 C ATOM 420 C GLY A 31 2.762 -10.341 -2.221 1.00 0.00 C ATOM 421 O GLY A 31 2.262 -11.044 -1.343 1.00 0.00 O ATOM 0 H GLY A 31 3.249 -9.366 -5.058 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.820 -10.849 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.144 -11.907 -3.639 1.00 0.00 H new ATOM 425 N TYR A 32 3.263 -9.134 -1.952 1.00 0.00 N ATOM 426 CA TYR A 32 3.225 -8.452 -0.649 1.00 0.00 C ATOM 427 C TYR A 32 2.701 -7.010 -0.784 1.00 0.00 C ATOM 428 O TYR A 32 2.615 -6.452 -1.881 1.00 0.00 O ATOM 429 CB TYR A 32 4.631 -8.443 -0.031 1.00 0.00 C ATOM 430 CG TYR A 32 5.194 -9.765 0.467 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.685 -10.725 -0.439 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.317 -9.987 1.852 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.271 -11.915 0.037 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.926 -11.160 2.334 1.00 0.00 C ATOM 435 CZ TYR A 32 6.397 -12.135 1.428 1.00 0.00 C ATOM 436 OH TYR A 32 6.970 -13.276 1.900 1.00 0.00 O ATOM 0 H TYR A 32 3.729 -8.576 -2.668 1.00 0.00 H new ATOM 0 HA TYR A 32 2.541 -8.997 0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.321 -8.044 -0.774 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.625 -7.745 0.806 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.612 -10.549 -1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.941 -9.252 2.549 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.624 -12.659 -0.661 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.033 -11.315 3.397 1.00 0.00 H new ATOM 0 HH TYR A 32 6.974 -13.259 2.880 1.00 0.00 H new ATOM 446 N CYS A 33 2.350 -6.388 0.342 1.00 0.00 N ATOM 447 CA CYS A 33 1.870 -5.005 0.376 1.00 0.00 C ATOM 448 C CYS A 33 2.983 -3.975 0.080 1.00 0.00 C ATOM 449 O CYS A 33 4.120 -4.109 0.542 1.00 0.00 O ATOM 450 CB CYS A 33 1.223 -4.754 1.743 1.00 0.00 C ATOM 451 SG CYS A 33 -0.229 -5.794 2.059 1.00 0.00 S ATOM 0 H CYS A 33 2.391 -6.831 1.260 1.00 0.00 H new ATOM 0 HA CYS A 33 1.135 -4.871 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.963 -4.930 2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.931 -3.706 1.811 1.00 0.00 H new ATOM 456 N GLY A 34 2.649 -2.913 -0.655 1.00 0.00 N ATOM 457 CA GLY A 34 3.527 -1.767 -0.951 1.00 0.00 C ATOM 458 C GLY A 34 2.768 -0.611 -1.603 1.00 0.00 C ATOM 459 O GLY A 34 1.606 -0.774 -1.961 1.00 0.00 O ATOM 0 H GLY A 34 1.726 -2.819 -1.079 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.992 -1.420 -0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.332 -2.089 -1.612 1.00 0.00 H new TER 463 GLY A 34