USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, 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 NoAdj-H: A 1 SER H3 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -126:sc= 0.425 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.286 USER MOD Single : A 3 SER OG : rot 180:sc= 0.242 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 172:sc= 1.2 (180deg=1.11) USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= 0.607 (180deg=0.442) USER MOD Single : A 19 SER OG : rot -150:sc= 0.499 USER MOD Single : A 30 ASN : amide:sc= 0.171 K(o=0.17,f=-2.6) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.063 0.689 -1.150 1.00 0.00 N ATOM 2 CA SER A 1 2.417 1.989 -1.411 1.00 0.00 C ATOM 3 C SER A 1 2.000 2.133 -2.887 1.00 0.00 C ATOM 4 O SER A 1 2.853 2.013 -3.771 1.00 0.00 O ATOM 5 CB SER A 1 3.371 3.131 -1.047 1.00 0.00 C ATOM 6 OG SER A 1 3.785 3.017 0.306 1.00 0.00 O ATOM 0 H1 SER A 1 2.575 0.210 -0.366 1.00 0.00 H new ATOM 0 HA SER A 1 1.520 2.037 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.241 3.110 -1.703 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.877 4.090 -1.203 1.00 0.00 H new ATOM 0 HG SER A 1 4.395 3.752 0.524 1.00 0.00 H new ATOM 12 N GLY A 2 0.712 2.360 -3.172 1.00 0.00 N ATOM 13 CA GLY A 2 0.151 2.403 -4.539 1.00 0.00 C ATOM 14 C GLY A 2 -0.457 3.746 -4.969 1.00 0.00 C ATOM 15 O GLY A 2 -0.908 3.861 -6.111 1.00 0.00 O ATOM 0 H GLY A 2 0.012 2.523 -2.448 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.940 2.140 -5.244 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.618 1.635 -4.620 1.00 0.00 H new ATOM 19 N SER A 3 -0.487 4.753 -4.089 1.00 0.00 N ATOM 20 CA SER A 3 -1.045 6.087 -4.359 1.00 0.00 C ATOM 21 C SER A 3 -0.238 7.205 -3.687 1.00 0.00 C ATOM 22 O SER A 3 0.251 7.052 -2.565 1.00 0.00 O ATOM 23 CB SER A 3 -2.500 6.138 -3.879 1.00 0.00 C ATOM 24 OG SER A 3 -3.089 7.392 -4.191 1.00 0.00 O ATOM 0 H SER A 3 -0.115 4.662 -3.144 1.00 0.00 H new ATOM 0 HA SER A 3 -0.995 6.254 -5.435 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.071 5.336 -4.347 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.539 5.970 -2.803 1.00 0.00 H new ATOM 0 HG SER A 3 -4.018 7.404 -3.878 1.00 0.00 H new ATOM 30 N ASP A 4 -0.136 8.353 -4.358 1.00 0.00 N ATOM 31 CA ASP A 4 0.406 9.612 -3.819 1.00 0.00 C ATOM 32 C ASP A 4 -0.574 10.334 -2.864 1.00 0.00 C ATOM 33 O ASP A 4 -0.176 11.225 -2.112 1.00 0.00 O ATOM 34 CB ASP A 4 0.770 10.515 -5.009 1.00 0.00 C ATOM 35 CG ASP A 4 1.516 11.793 -4.587 1.00 0.00 C ATOM 36 OD1 ASP A 4 2.660 11.689 -4.081 1.00 0.00 O ATOM 37 OD2 ASP A 4 0.983 12.909 -4.801 1.00 0.00 O ATOM 0 H ASP A 4 -0.438 8.440 -5.328 1.00 0.00 H new ATOM 0 HA ASP A 4 1.286 9.383 -3.218 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.389 9.953 -5.708 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.141 10.791 -5.541 1.00 0.00 H new ATOM 42 N GLY A 5 -1.853 9.932 -2.853 1.00 0.00 N ATOM 43 CA GLY A 5 -2.932 10.526 -2.050 1.00 0.00 C ATOM 44 C GLY A 5 -2.941 10.144 -0.561 1.00 0.00 C ATOM 45 O GLY A 5 -3.856 10.541 0.167 1.00 0.00 O ATOM 0 H GLY A 5 -2.177 9.153 -3.426 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.863 11.611 -2.128 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.887 10.235 -2.487 1.00 0.00 H new ATOM 49 N GLY A 6 -1.955 9.375 -0.095 1.00 0.00 N ATOM 50 CA GLY A 6 -1.820 8.907 1.288 1.00 0.00 C ATOM 51 C GLY A 6 -0.471 8.233 1.569 1.00 0.00 C ATOM 52 O GLY A 6 0.471 8.329 0.777 1.00 0.00 O ATOM 0 H GLY A 6 -1.197 9.047 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.944 9.753 1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.623 8.203 1.507 1.00 0.00 H new ATOM 56 N VAL A 7 -0.376 7.567 2.723 1.00 0.00 N ATOM 57 CA VAL A 7 0.796 6.798 3.188 1.00 0.00 C ATOM 58 C VAL A 7 0.368 5.363 3.519 1.00 0.00 C ATOM 59 O VAL A 7 -0.774 5.124 3.919 1.00 0.00 O ATOM 60 CB VAL A 7 1.441 7.490 4.414 1.00 0.00 C ATOM 61 CG1 VAL A 7 2.688 6.758 4.937 1.00 0.00 C ATOM 62 CG2 VAL A 7 1.881 8.924 4.077 1.00 0.00 C ATOM 0 H VAL A 7 -1.145 7.544 3.393 1.00 0.00 H new ATOM 0 HA VAL A 7 1.545 6.762 2.397 1.00 0.00 H new ATOM 0 HB VAL A 7 0.665 7.479 5.179 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.091 7.294 5.796 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.417 5.745 5.236 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.441 6.715 4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.330 9.383 4.958 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.611 8.900 3.268 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.014 9.507 3.766 1.00 0.00 H new ATOM 72 N CYS A 8 1.280 4.399 3.375 1.00 0.00 N ATOM 73 CA CYS A 8 1.091 3.021 3.824 1.00 0.00 C ATOM 74 C CYS A 8 2.133 2.612 4.889 1.00 0.00 C ATOM 75 O CYS A 8 3.332 2.808 4.662 1.00 0.00 O ATOM 76 CB CYS A 8 1.161 2.061 2.634 1.00 0.00 C ATOM 77 SG CYS A 8 0.996 0.358 3.189 1.00 0.00 S ATOM 0 H CYS A 8 2.186 4.559 2.935 1.00 0.00 H new ATOM 0 HA CYS A 8 0.104 2.962 4.283 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.370 2.296 1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.109 2.189 2.111 1.00 0.00 H new ATOM 82 N PRO A 9 1.713 2.034 6.037 1.00 0.00 N ATOM 83 CA PRO A 9 2.597 1.361 6.993 1.00 0.00 C ATOM 84 C PRO A 9 3.466 0.279 6.320 1.00 0.00 C ATOM 85 O PRO A 9 2.980 -0.790 5.947 1.00 0.00 O ATOM 86 CB PRO A 9 1.670 0.781 8.074 1.00 0.00 C ATOM 87 CG PRO A 9 0.458 1.707 8.033 1.00 0.00 C ATOM 88 CD PRO A 9 0.352 2.064 6.551 1.00 0.00 C ATOM 0 HA PRO A 9 3.317 2.056 7.425 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.395 -0.251 7.856 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.145 0.784 9.055 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.442 1.210 8.394 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.604 2.592 8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.281 1.352 6.022 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.095 3.049 6.417 1.00 0.00 H new ATOM 96 N LYS A 10 4.757 0.569 6.120 1.00 0.00 N ATOM 97 CA LYS A 10 5.740 -0.303 5.453 1.00 0.00 C ATOM 98 C LYS A 10 6.183 -1.468 6.355 1.00 0.00 C ATOM 99 O LYS A 10 7.158 -1.348 7.100 1.00 0.00 O ATOM 100 CB LYS A 10 6.935 0.555 4.988 1.00 0.00 C ATOM 101 CG LYS A 10 6.626 1.381 3.725 1.00 0.00 C ATOM 102 CD LYS A 10 6.904 0.585 2.441 1.00 0.00 C ATOM 103 CE LYS A 10 6.658 1.469 1.213 1.00 0.00 C ATOM 104 NZ LYS A 10 7.157 0.825 -0.032 1.00 0.00 N ATOM 0 H LYS A 10 5.165 1.451 6.429 1.00 0.00 H new ATOM 0 HA LYS A 10 5.273 -0.764 4.583 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.227 1.228 5.794 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.787 -0.095 4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.582 1.692 3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.229 2.289 3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.933 0.227 2.441 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.260 -0.294 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.591 1.671 1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.153 2.430 1.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.975 1.450 -0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.180 0.655 0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.666 -0.081 -0.175 1.00 0.00 H new ATOM 118 N ILE A 11 5.480 -2.601 6.265 1.00 0.00 N ATOM 119 CA ILE A 11 5.832 -3.887 6.900 1.00 0.00 C ATOM 120 C ILE A 11 5.751 -5.058 5.901 1.00 0.00 C ATOM 121 O ILE A 11 5.121 -4.951 4.846 1.00 0.00 O ATOM 122 CB ILE A 11 5.001 -4.164 8.185 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.567 -4.703 7.969 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.999 -2.967 9.154 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.592 -3.802 7.199 1.00 0.00 C ATOM 0 H ILE A 11 4.615 -2.656 5.728 1.00 0.00 H new ATOM 0 HA ILE A 11 6.871 -3.803 7.217 1.00 0.00 H new ATOM 0 HB ILE A 11 5.539 -4.993 8.645 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.639 -5.654 7.441 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.133 -4.913 8.947 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.405 -3.212 10.034 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.022 -2.743 9.457 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.569 -2.097 8.657 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.625 -4.298 7.118 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.472 -2.858 7.730 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.985 -3.610 6.201 1.00 0.00 H new ATOM 137 N LEU A 12 6.369 -6.196 6.239 1.00 0.00 N ATOM 138 CA LEU A 12 6.356 -7.429 5.437 1.00 0.00 C ATOM 139 C LEU A 12 5.030 -8.200 5.606 1.00 0.00 C ATOM 140 O LEU A 12 4.962 -9.219 6.299 1.00 0.00 O ATOM 141 CB LEU A 12 7.585 -8.296 5.789 1.00 0.00 C ATOM 142 CG LEU A 12 8.948 -7.673 5.431 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.072 -8.578 5.938 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.132 -7.495 3.921 1.00 0.00 C ATOM 0 H LEU A 12 6.907 -6.289 7.101 1.00 0.00 H new ATOM 0 HA LEU A 12 6.422 -7.163 4.382 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.568 -8.505 6.859 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.494 -9.253 5.275 1.00 0.00 H new ATOM 0 HG LEU A 12 8.981 -6.691 5.902 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.036 -8.137 5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.994 -8.683 7.020 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.988 -9.559 5.471 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.108 -7.052 3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.067 -8.466 3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.352 -6.840 3.534 1.00 0.00 H new ATOM 156 N LYS A 13 3.968 -7.709 4.953 1.00 0.00 N ATOM 157 CA LYS A 13 2.616 -8.292 4.942 1.00 0.00 C ATOM 158 C LYS A 13 2.290 -8.880 3.568 1.00 0.00 C ATOM 159 O LYS A 13 2.165 -8.132 2.593 1.00 0.00 O ATOM 160 CB LYS A 13 1.597 -7.226 5.385 1.00 0.00 C ATOM 161 CG LYS A 13 0.235 -7.851 5.717 1.00 0.00 C ATOM 162 CD LYS A 13 -0.761 -6.793 6.214 1.00 0.00 C ATOM 163 CE LYS A 13 -1.983 -7.428 6.892 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.786 -8.255 5.956 1.00 0.00 N ATOM 0 H LYS A 13 4.028 -6.858 4.394 1.00 0.00 H new ATOM 0 HA LYS A 13 2.565 -9.119 5.650 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.979 -6.698 6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.476 -6.486 4.593 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.167 -8.343 4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.362 -8.620 6.479 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.261 -6.127 6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.090 -6.181 5.374 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.651 -8.047 7.726 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.613 -6.642 7.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.518 -8.769 6.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.238 -7.640 5.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.165 -8.937 5.475 1.00 0.00 H new ATOM 178 N LYS A 14 2.193 -10.212 3.464 1.00 0.00 N ATOM 179 CA LYS A 14 1.771 -10.904 2.239 1.00 0.00 C ATOM 180 C LYS A 14 0.313 -10.597 1.895 1.00 0.00 C ATOM 181 O LYS A 14 -0.514 -10.356 2.778 1.00 0.00 O ATOM 182 CB LYS A 14 1.965 -12.426 2.354 1.00 0.00 C ATOM 183 CG LYS A 14 3.446 -12.807 2.213 1.00 0.00 C ATOM 184 CD LYS A 14 3.678 -14.289 1.880 1.00 0.00 C ATOM 185 CE LYS A 14 3.089 -14.742 0.533 1.00 0.00 C ATOM 186 NZ LYS A 14 3.565 -13.923 -0.616 1.00 0.00 N ATOM 0 H LYS A 14 2.407 -10.845 4.235 1.00 0.00 H new ATOM 0 HA LYS A 14 2.406 -10.531 1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.587 -12.772 3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.382 -12.929 1.583 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.896 -12.194 1.432 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.963 -12.568 3.143 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.750 -14.484 1.877 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.246 -14.898 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.351 -15.786 0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.001 -14.690 0.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.395 -14.438 -1.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.050 -13.020 -0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.583 -13.739 -0.513 1.00 0.00 H new ATOM 200 N CYS A 15 0.003 -10.661 0.606 1.00 0.00 N ATOM 201 CA CYS A 15 -1.352 -10.460 0.075 1.00 0.00 C ATOM 202 C CYS A 15 -1.675 -11.284 -1.188 1.00 0.00 C ATOM 203 O CYS A 15 -0.793 -11.867 -1.826 1.00 0.00 O ATOM 204 CB CYS A 15 -1.518 -8.962 -0.203 1.00 0.00 C ATOM 205 SG CYS A 15 -0.324 -8.318 -1.407 1.00 0.00 S ATOM 0 H CYS A 15 0.694 -10.857 -0.118 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.059 -10.818 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.528 -8.777 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.413 -8.412 0.732 1.00 0.00 H new ATOM 210 N ARG A 16 -2.962 -11.285 -1.564 1.00 0.00 N ATOM 211 CA ARG A 16 -3.528 -11.793 -2.832 1.00 0.00 C ATOM 212 C ARG A 16 -4.588 -10.866 -3.458 1.00 0.00 C ATOM 213 O ARG A 16 -5.046 -11.128 -4.571 1.00 0.00 O ATOM 214 CB ARG A 16 -4.024 -13.246 -2.654 1.00 0.00 C ATOM 215 CG ARG A 16 -5.082 -13.513 -1.561 1.00 0.00 C ATOM 216 CD ARG A 16 -6.435 -12.804 -1.727 1.00 0.00 C ATOM 217 NE ARG A 16 -7.016 -12.994 -3.073 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.983 -13.813 -3.443 1.00 0.00 C ATOM 219 NH1 ARG A 16 -8.581 -14.618 -2.610 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.373 -13.841 -4.685 1.00 0.00 N ATOM 0 H ARG A 16 -3.687 -10.907 -0.954 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.720 -11.799 -3.563 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.434 -13.580 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.158 -13.873 -2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.263 -14.587 -1.517 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.660 -13.221 -0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.132 -13.180 -0.978 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.308 -11.738 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.617 -12.416 -3.813 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.306 -14.632 -1.628 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.324 -15.234 -2.940 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.931 -13.230 -5.372 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.120 -14.474 -4.971 1.00 0.00 H new ATOM 234 N ARG A 17 -4.982 -9.793 -2.761 1.00 0.00 N ATOM 235 CA ARG A 17 -5.866 -8.694 -3.194 1.00 0.00 C ATOM 236 C ARG A 17 -5.383 -7.388 -2.562 1.00 0.00 C ATOM 237 O ARG A 17 -4.573 -7.391 -1.640 1.00 0.00 O ATOM 238 CB ARG A 17 -7.309 -8.987 -2.739 1.00 0.00 C ATOM 239 CG ARG A 17 -8.425 -8.303 -3.543 1.00 0.00 C ATOM 240 CD ARG A 17 -9.792 -8.645 -2.929 1.00 0.00 C ATOM 241 NE ARG A 17 -10.758 -7.544 -3.107 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.588 -7.328 -4.109 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.660 -8.117 -5.143 1.00 0.00 N ATOM 244 NH2 ARG A 17 -12.373 -6.290 -4.088 1.00 0.00 N ATOM 0 H ARG A 17 -4.667 -9.656 -1.801 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.843 -8.606 -4.280 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.469 -10.064 -2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.406 -8.689 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.276 -7.223 -3.544 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.390 -8.630 -4.582 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.183 -9.551 -3.392 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.672 -8.856 -1.866 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.788 -6.857 -2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.060 -8.940 -5.200 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -12.317 -7.912 -5.896 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.345 -5.646 -3.298 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.016 -6.121 -4.862 1.00 0.00 H new ATOM 258 N ASP A 18 -5.940 -6.267 -2.989 1.00 0.00 N ATOM 259 CA ASP A 18 -5.624 -4.941 -2.429 1.00 0.00 C ATOM 260 C ASP A 18 -6.280 -4.716 -1.054 1.00 0.00 C ATOM 261 O ASP A 18 -5.767 -3.963 -0.225 1.00 0.00 O ATOM 262 CB ASP A 18 -6.041 -3.838 -3.410 1.00 0.00 C ATOM 263 CG ASP A 18 -5.372 -3.998 -4.784 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.132 -4.173 -4.827 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.084 -3.949 -5.816 1.00 0.00 O ATOM 0 H ASP A 18 -6.631 -6.239 -3.739 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.545 -4.900 -2.279 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.124 -3.853 -3.532 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.781 -2.865 -2.992 1.00 0.00 H new ATOM 270 N SER A 19 -7.384 -5.425 -0.780 1.00 0.00 N ATOM 271 CA SER A 19 -8.126 -5.428 0.490 1.00 0.00 C ATOM 272 C SER A 19 -7.328 -6.037 1.656 1.00 0.00 C ATOM 273 O SER A 19 -7.663 -5.827 2.821 1.00 0.00 O ATOM 274 CB SER A 19 -9.433 -6.215 0.318 1.00 0.00 C ATOM 275 OG SER A 19 -10.173 -5.757 -0.807 1.00 0.00 O ATOM 0 H SER A 19 -7.806 -6.044 -1.473 1.00 0.00 H new ATOM 0 HA SER A 19 -8.324 -4.386 0.740 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.208 -7.275 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.039 -6.117 1.218 1.00 0.00 H new ATOM 0 HG SER A 19 -11.130 -5.890 -0.645 1.00 0.00 H new ATOM 281 N ASP A 20 -6.253 -6.770 1.348 1.00 0.00 N ATOM 282 CA ASP A 20 -5.289 -7.316 2.314 1.00 0.00 C ATOM 283 C ASP A 20 -4.346 -6.259 2.917 1.00 0.00 C ATOM 284 O ASP A 20 -3.675 -6.548 3.910 1.00 0.00 O ATOM 285 CB ASP A 20 -4.419 -8.357 1.590 1.00 0.00 C ATOM 286 CG ASP A 20 -5.162 -9.646 1.215 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.963 -10.162 2.028 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.889 -10.171 0.111 1.00 0.00 O ATOM 0 H ASP A 20 -6.020 -7.009 0.384 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.870 -7.740 3.133 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.013 -7.908 0.683 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.571 -8.611 2.226 1.00 0.00 H new ATOM 293 N CYS A 21 -4.278 -5.051 2.346 1.00 0.00 N ATOM 294 CA CYS A 21 -3.242 -4.061 2.660 1.00 0.00 C ATOM 295 C CYS A 21 -3.752 -2.788 3.376 1.00 0.00 C ATOM 296 O CYS A 21 -4.867 -2.328 3.100 1.00 0.00 O ATOM 297 CB CYS A 21 -2.526 -3.722 1.348 1.00 0.00 C ATOM 298 SG CYS A 21 -1.759 -5.143 0.526 1.00 0.00 S ATOM 0 H CYS A 21 -4.947 -4.730 1.646 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.561 -4.503 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.242 -3.265 0.665 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.757 -2.976 1.550 1.00 0.00 H new ATOM 303 N PRO A 22 -2.944 -2.189 4.282 1.00 0.00 N ATOM 304 CA PRO A 22 -3.315 -0.990 5.044 1.00 0.00 C ATOM 305 C PRO A 22 -3.115 0.323 4.262 1.00 0.00 C ATOM 306 O PRO A 22 -2.428 0.369 3.241 1.00 0.00 O ATOM 307 CB PRO A 22 -2.414 -1.039 6.286 1.00 0.00 C ATOM 308 CG PRO A 22 -1.129 -1.671 5.759 1.00 0.00 C ATOM 309 CD PRO A 22 -1.644 -2.681 4.735 1.00 0.00 C ATOM 0 HA PRO A 22 -4.379 -0.994 5.282 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.236 -0.044 6.694 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.859 -1.635 7.083 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.472 -0.931 5.302 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.561 -2.154 6.554 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.951 -2.772 3.898 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.738 -3.671 5.181 1.00 0.00 H new ATOM 317 N GLY A 23 -3.672 1.418 4.792 1.00 0.00 N ATOM 318 CA GLY A 23 -3.529 2.800 4.305 1.00 0.00 C ATOM 319 C GLY A 23 -3.641 2.964 2.781 1.00 0.00 C ATOM 320 O GLY A 23 -4.688 2.681 2.192 1.00 0.00 O ATOM 0 H GLY A 23 -4.268 1.363 5.618 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.292 3.418 4.779 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.561 3.185 4.627 1.00 0.00 H new ATOM 324 N ALA A 24 -2.561 3.430 2.149 1.00 0.00 N ATOM 325 CA ALA A 24 -2.455 3.703 0.711 1.00 0.00 C ATOM 326 C ALA A 24 -1.785 2.566 -0.093 1.00 0.00 C ATOM 327 O ALA A 24 -1.496 2.738 -1.282 1.00 0.00 O ATOM 328 CB ALA A 24 -1.709 5.033 0.537 1.00 0.00 C ATOM 0 H ALA A 24 -1.696 3.637 2.648 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.462 3.769 0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.615 5.262 -0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.265 5.829 1.032 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.716 4.954 0.980 1.00 0.00 H new ATOM 334 N CYS A 25 -1.494 1.419 0.530 1.00 0.00 N ATOM 335 CA CYS A 25 -0.952 0.260 -0.175 1.00 0.00 C ATOM 336 C CYS A 25 -1.947 -0.397 -1.149 1.00 0.00 C ATOM 337 O CYS A 25 -3.169 -0.264 -1.058 1.00 0.00 O ATOM 338 CB CYS A 25 -0.427 -0.812 0.797 1.00 0.00 C ATOM 339 SG CYS A 25 1.234 -0.660 1.487 1.00 0.00 S ATOM 0 H CYS A 25 -1.628 1.272 1.530 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.127 0.662 -0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.124 -0.861 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.479 -1.771 0.282 1.00 0.00 H new ATOM 344 N ILE A 26 -1.356 -1.194 -2.034 1.00 0.00 N ATOM 345 CA ILE A 26 -1.951 -2.163 -2.959 1.00 0.00 C ATOM 346 C ILE A 26 -1.187 -3.485 -2.809 1.00 0.00 C ATOM 347 O ILE A 26 -0.115 -3.519 -2.195 1.00 0.00 O ATOM 348 CB ILE A 26 -1.852 -1.658 -4.420 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.393 -1.316 -4.796 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.792 -0.459 -4.632 1.00 0.00 C ATOM 351 CD1 ILE A 26 -0.104 -1.331 -6.298 1.00 0.00 C ATOM 0 H ILE A 26 -0.341 -1.178 -2.134 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.007 -2.300 -2.725 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.172 -2.459 -5.087 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.152 -0.329 -4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.272 -2.026 -4.304 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.714 -0.113 -5.663 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.819 -0.761 -4.428 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.510 0.348 -3.956 1.00 0.00 H new ATOM 0 HD11 ILE A 26 0.943 -1.080 -6.470 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.309 -2.324 -6.698 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.739 -0.600 -6.798 1.00 0.00 H new ATOM 363 N CYS A 27 -1.685 -4.563 -3.404 1.00 0.00 N ATOM 364 CA CYS A 27 -0.926 -5.801 -3.530 1.00 0.00 C ATOM 365 C CYS A 27 0.013 -5.713 -4.741 1.00 0.00 C ATOM 366 O CYS A 27 -0.426 -5.768 -5.896 1.00 0.00 O ATOM 367 CB CYS A 27 -1.887 -6.987 -3.590 1.00 0.00 C ATOM 368 SG CYS A 27 -1.118 -8.591 -3.263 1.00 0.00 S ATOM 0 H CYS A 27 -2.620 -4.604 -3.810 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.292 -5.954 -2.656 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.687 -6.827 -2.867 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.350 -7.014 -4.577 1.00 0.00 H new ATOM 373 N ARG A 28 1.308 -5.506 -4.479 1.00 0.00 N ATOM 374 CA ARG A 28 2.380 -5.464 -5.485 1.00 0.00 C ATOM 375 C ARG A 28 2.561 -6.847 -6.140 1.00 0.00 C ATOM 376 O ARG A 28 2.067 -7.870 -5.656 1.00 0.00 O ATOM 377 CB ARG A 28 3.689 -4.978 -4.807 1.00 0.00 C ATOM 378 CG ARG A 28 4.059 -3.503 -5.035 1.00 0.00 C ATOM 379 CD ARG A 28 2.900 -2.524 -4.807 1.00 0.00 C ATOM 380 NE ARG A 28 3.280 -1.109 -5.006 1.00 0.00 N ATOM 381 CZ ARG A 28 3.567 -0.483 -6.135 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.625 -1.091 -7.287 1.00 0.00 N ATOM 383 NH2 ARG A 28 3.788 0.797 -6.134 1.00 0.00 N ATOM 0 H ARG A 28 1.652 -5.358 -3.530 1.00 0.00 H new ATOM 0 HA ARG A 28 2.116 -4.765 -6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.604 -5.149 -3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.511 -5.598 -5.164 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.880 -3.238 -4.369 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.425 -3.385 -6.055 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.085 -2.773 -5.486 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.520 -2.652 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 28 3.327 -0.540 -4.161 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.445 -2.093 -7.344 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.851 -0.564 -8.131 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.740 1.322 -5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.009 1.277 -7.006 1.00 0.00 H new ATOM 397 N GLY A 29 3.319 -6.885 -7.233 1.00 0.00 N ATOM 398 CA GLY A 29 3.520 -8.077 -8.077 1.00 0.00 C ATOM 399 C GLY A 29 4.365 -9.184 -7.430 1.00 0.00 C ATOM 400 O GLY A 29 4.371 -10.322 -7.903 1.00 0.00 O ATOM 0 H GLY A 29 3.828 -6.069 -7.572 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.545 -8.489 -8.339 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.998 -7.771 -9.008 1.00 0.00 H new ATOM 404 N ASN A 30 5.055 -8.862 -6.334 1.00 0.00 N ATOM 405 CA ASN A 30 5.821 -9.793 -5.495 1.00 0.00 C ATOM 406 C ASN A 30 4.960 -10.626 -4.513 1.00 0.00 C ATOM 407 O ASN A 30 5.491 -11.518 -3.846 1.00 0.00 O ATOM 408 CB ASN A 30 6.918 -8.997 -4.754 1.00 0.00 C ATOM 409 CG ASN A 30 6.403 -8.051 -3.676 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.230 -7.718 -3.595 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.273 -7.580 -2.815 1.00 0.00 N ATOM 0 H ASN A 30 5.099 -7.903 -5.990 1.00 0.00 H new ATOM 0 HA ASN A 30 6.268 -10.537 -6.155 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.613 -9.702 -4.297 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.484 -8.419 -5.485 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.969 -6.939 -2.082 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.253 -7.855 -2.878 1.00 0.00 H new ATOM 418 N GLY A 31 3.652 -10.357 -4.402 1.00 0.00 N ATOM 419 CA GLY A 31 2.743 -11.043 -3.470 1.00 0.00 C ATOM 420 C GLY A 31 2.762 -10.490 -2.039 1.00 0.00 C ATOM 421 O GLY A 31 2.421 -11.206 -1.092 1.00 0.00 O ATOM 0 H GLY A 31 3.187 -9.645 -4.966 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.727 -10.976 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.004 -12.101 -3.441 1.00 0.00 H new ATOM 425 N TYR A 32 3.177 -9.233 -1.869 1.00 0.00 N ATOM 426 CA TYR A 32 3.156 -8.464 -0.620 1.00 0.00 C ATOM 427 C TYR A 32 2.580 -7.057 -0.847 1.00 0.00 C ATOM 428 O TYR A 32 2.471 -6.575 -1.977 1.00 0.00 O ATOM 429 CB TYR A 32 4.579 -8.338 -0.061 1.00 0.00 C ATOM 430 CG TYR A 32 5.260 -9.584 0.474 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.902 -10.478 -0.402 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.357 -9.779 1.867 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.635 -11.569 0.107 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.107 -10.852 2.383 1.00 0.00 C ATOM 435 CZ TYR A 32 6.745 -11.754 1.504 1.00 0.00 C ATOM 436 OH TYR A 32 7.457 -12.799 2.009 1.00 0.00 O ATOM 0 H TYR A 32 3.559 -8.692 -2.644 1.00 0.00 H new ATOM 0 HA TYR A 32 2.521 -8.994 0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.210 -7.928 -0.850 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.555 -7.602 0.743 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.833 -10.328 -1.469 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.853 -9.102 2.541 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.112 -12.263 -0.570 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.195 -10.986 3.451 1.00 0.00 H new ATOM 0 HH TYR A 32 7.428 -12.772 2.988 1.00 0.00 H new ATOM 446 N CYS A 33 2.207 -6.383 0.238 1.00 0.00 N ATOM 447 CA CYS A 33 1.714 -5.009 0.199 1.00 0.00 C ATOM 448 C CYS A 33 2.829 -3.990 -0.110 1.00 0.00 C ATOM 449 O CYS A 33 3.974 -4.149 0.323 1.00 0.00 O ATOM 450 CB CYS A 33 1.049 -4.710 1.547 1.00 0.00 C ATOM 451 SG CYS A 33 -0.386 -5.763 1.895 1.00 0.00 S ATOM 0 H CYS A 33 2.239 -6.779 1.177 1.00 0.00 H new ATOM 0 HA CYS A 33 0.993 -4.911 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.784 -4.837 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.737 -3.666 1.565 1.00 0.00 H new ATOM 456 N GLY A 34 2.480 -2.906 -0.810 1.00 0.00 N ATOM 457 CA GLY A 34 3.354 -1.745 -1.025 1.00 0.00 C ATOM 458 C GLY A 34 2.569 -0.511 -1.477 1.00 0.00 C ATOM 459 O GLY A 34 1.527 -0.645 -2.118 1.00 0.00 O ATOM 0 H GLY A 34 1.566 -2.808 -1.252 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.887 -1.517 -0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.106 -1.991 -1.775 1.00 0.00 H new TER 463 GLY A 34