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 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+ 153:sc= -0.0803 (180deg=-0.126) USER MOD Single : A 1 SER OG : rot -85:sc= 0.747 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00943 USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= -0.0364 (180deg=-0.335) USER MOD Single : A 13 LYS NZ :NH3+ 145:sc= -1.72 (180deg=-4.61!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0.124 USER MOD Single : A 30 ASN : amide:sc= -1.53 K(o=-1.5,f=-8.5!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.110 11.061 1.404 1.00 0.00 N ATOM 2 CA SER A 1 4.513 11.116 1.919 1.00 0.00 C ATOM 3 C SER A 1 4.573 11.366 3.422 1.00 0.00 C ATOM 4 O SER A 1 5.648 11.382 3.985 1.00 0.00 O ATOM 5 CB SER A 1 5.266 12.229 1.169 1.00 0.00 C ATOM 6 OG SER A 1 5.237 11.809 -0.189 1.00 0.00 O ATOM 0 H3 SER A 1 3.096 11.345 0.404 1.00 0.00 H new ATOM 0 HA SER A 1 4.980 10.147 1.744 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.781 13.196 1.298 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.288 12.334 1.533 1.00 0.00 H new ATOM 0 HG SER A 1 5.981 11.194 -0.357 1.00 0.00 H new ATOM 12 N GLY A 2 3.426 11.551 4.024 1.00 0.00 N ATOM 13 CA GLY A 2 3.345 11.800 5.491 1.00 0.00 C ATOM 14 C GLY A 2 4.008 13.102 5.939 1.00 0.00 C ATOM 15 O GLY A 2 5.191 13.310 5.753 1.00 0.00 O ATOM 0 H GLY A 2 2.524 11.539 3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.297 11.817 5.789 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.812 10.967 6.017 1.00 0.00 H new ATOM 19 N SER A 3 3.197 13.936 6.529 1.00 0.00 N ATOM 20 CA SER A 3 3.679 15.256 7.034 1.00 0.00 C ATOM 21 C SER A 3 4.168 15.055 8.476 1.00 0.00 C ATOM 22 O SER A 3 3.435 14.562 9.312 1.00 0.00 O ATOM 23 CB SER A 3 2.518 16.259 6.999 1.00 0.00 C ATOM 24 OG SER A 3 2.136 16.301 5.630 1.00 0.00 O ATOM 0 H SER A 3 2.205 13.757 6.686 1.00 0.00 H new ATOM 0 HA SER A 3 4.491 15.642 6.417 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.693 15.935 7.633 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.829 17.241 7.356 1.00 0.00 H new ATOM 0 HG SER A 3 1.389 16.925 5.518 1.00 0.00 H new ATOM 30 N ASP A 4 5.399 15.445 8.708 1.00 0.00 N ATOM 31 CA ASP A 4 6.042 15.323 10.059 1.00 0.00 C ATOM 32 C ASP A 4 6.006 13.851 10.531 1.00 0.00 C ATOM 33 O ASP A 4 5.604 13.537 11.635 1.00 0.00 O ATOM 34 CB ASP A 4 5.281 16.266 11.044 1.00 0.00 C ATOM 35 CG ASP A 4 5.991 16.305 12.413 1.00 0.00 C ATOM 36 OD1 ASP A 4 7.091 16.833 12.441 1.00 0.00 O ATOM 37 OD2 ASP A 4 5.396 15.805 13.355 1.00 0.00 O ATOM 0 H ASP A 4 6.003 15.855 7.996 1.00 0.00 H new ATOM 0 HA ASP A 4 7.090 15.621 10.019 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.228 17.271 10.626 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.255 15.919 11.170 1.00 0.00 H new ATOM 42 N GLY A 5 6.442 12.996 9.639 1.00 0.00 N ATOM 43 CA GLY A 5 6.488 11.525 9.898 1.00 0.00 C ATOM 44 C GLY A 5 5.949 10.796 8.665 1.00 0.00 C ATOM 45 O GLY A 5 4.952 11.216 8.110 1.00 0.00 O ATOM 0 H GLY A 5 6.778 13.267 8.715 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.510 11.209 10.108 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.891 11.276 10.776 1.00 0.00 H new ATOM 49 N GLY A 6 6.610 9.734 8.269 1.00 0.00 N ATOM 50 CA GLY A 6 6.169 8.954 7.077 1.00 0.00 C ATOM 51 C GLY A 6 6.963 9.439 5.866 1.00 0.00 C ATOM 52 O GLY A 6 7.330 10.596 5.792 1.00 0.00 O ATOM 0 H GLY A 6 7.446 9.373 8.729 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.335 7.889 7.238 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.100 9.089 6.909 1.00 0.00 H new ATOM 56 N VAL A 7 7.205 8.530 4.957 1.00 0.00 N ATOM 57 CA VAL A 7 7.973 8.855 3.710 1.00 0.00 C ATOM 58 C VAL A 7 7.403 8.061 2.524 1.00 0.00 C ATOM 59 O VAL A 7 7.152 6.875 2.637 1.00 0.00 O ATOM 60 CB VAL A 7 9.476 8.489 3.909 1.00 0.00 C ATOM 61 CG1 VAL A 7 10.285 8.852 2.639 1.00 0.00 C ATOM 62 CG2 VAL A 7 10.073 9.261 5.109 1.00 0.00 C ATOM 0 H VAL A 7 6.899 7.559 5.024 1.00 0.00 H new ATOM 0 HA VAL A 7 7.884 9.922 3.504 1.00 0.00 H new ATOM 0 HB VAL A 7 9.537 7.417 4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 7 11.333 8.592 2.789 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.892 8.298 1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.200 9.922 2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 7 11.122 8.991 5.230 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.993 10.333 4.928 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.525 9.004 6.016 1.00 0.00 H new ATOM 72 N CYS A 8 7.214 8.748 1.423 1.00 0.00 N ATOM 73 CA CYS A 8 6.667 8.098 0.189 1.00 0.00 C ATOM 74 C CYS A 8 7.214 8.835 -1.052 1.00 0.00 C ATOM 75 O CYS A 8 7.395 10.037 -0.992 1.00 0.00 O ATOM 76 CB CYS A 8 5.143 8.189 0.206 1.00 0.00 C ATOM 77 SG CYS A 8 4.213 7.162 -0.950 1.00 0.00 S ATOM 0 H CYS A 8 7.418 9.743 1.325 1.00 0.00 H new ATOM 0 HA CYS A 8 6.968 7.051 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.806 7.944 1.213 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.870 9.228 0.022 1.00 0.00 H new ATOM 82 N PRO A 9 7.464 8.132 -2.137 1.00 0.00 N ATOM 83 CA PRO A 9 7.746 8.774 -3.455 1.00 0.00 C ATOM 84 C PRO A 9 6.464 9.400 -4.038 1.00 0.00 C ATOM 85 O PRO A 9 5.435 9.432 -3.392 1.00 0.00 O ATOM 86 CB PRO A 9 8.313 7.660 -4.342 1.00 0.00 C ATOM 87 CG PRO A 9 8.128 6.333 -3.587 1.00 0.00 C ATOM 88 CD PRO A 9 7.512 6.642 -2.212 1.00 0.00 C ATOM 0 HA PRO A 9 8.458 9.595 -3.374 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.795 7.632 -5.301 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.367 7.837 -4.554 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.480 5.662 -4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.086 5.827 -3.469 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.516 6.210 -2.120 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.116 6.225 -1.406 1.00 0.00 H new ATOM 96 N LYS A 10 6.585 9.878 -5.252 1.00 0.00 N ATOM 97 CA LYS A 10 5.435 10.518 -5.968 1.00 0.00 C ATOM 98 C LYS A 10 4.531 9.440 -6.602 1.00 0.00 C ATOM 99 O LYS A 10 4.427 9.311 -7.808 1.00 0.00 O ATOM 100 CB LYS A 10 6.022 11.486 -7.041 1.00 0.00 C ATOM 101 CG LYS A 10 7.064 10.770 -7.954 1.00 0.00 C ATOM 102 CD LYS A 10 7.559 11.720 -9.076 1.00 0.00 C ATOM 103 CE LYS A 10 8.305 12.942 -8.496 1.00 0.00 C ATOM 104 NZ LYS A 10 9.466 12.499 -7.673 1.00 0.00 N ATOM 0 H LYS A 10 7.452 9.851 -5.789 1.00 0.00 H new ATOM 0 HA LYS A 10 4.812 11.082 -5.274 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.213 11.884 -7.654 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.494 12.335 -6.546 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.911 10.436 -7.354 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.616 9.880 -8.396 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.220 11.175 -9.750 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.709 12.059 -9.668 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.650 13.584 -9.307 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.624 13.536 -7.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.099 13.307 -7.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.125 12.128 -6.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.986 11.753 -8.179 1.00 0.00 H new ATOM 118 N ILE A 11 3.893 8.694 -5.737 1.00 0.00 N ATOM 119 CA ILE A 11 2.978 7.597 -6.176 1.00 0.00 C ATOM 120 C ILE A 11 1.543 8.124 -6.359 1.00 0.00 C ATOM 121 O ILE A 11 0.963 8.676 -5.444 1.00 0.00 O ATOM 122 CB ILE A 11 3.031 6.472 -5.099 1.00 0.00 C ATOM 123 CG1 ILE A 11 4.490 5.925 -5.000 1.00 0.00 C ATOM 124 CG2 ILE A 11 2.062 5.343 -5.504 1.00 0.00 C ATOM 125 CD1 ILE A 11 4.606 4.838 -3.908 1.00 0.00 C ATOM 0 H ILE A 11 3.969 8.801 -4.726 1.00 0.00 H new ATOM 0 HA ILE A 11 3.296 7.202 -7.141 1.00 0.00 H new ATOM 0 HB ILE A 11 2.734 6.866 -4.127 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.792 5.511 -5.962 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.174 6.744 -4.776 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.093 4.551 -4.756 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.049 5.740 -5.571 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.358 4.939 -6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.633 4.476 -3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.327 5.261 -2.943 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.940 4.009 -4.147 1.00 0.00 H new ATOM 137 N LEU A 12 1.028 7.928 -7.550 1.00 0.00 N ATOM 138 CA LEU A 12 -0.361 8.378 -7.894 1.00 0.00 C ATOM 139 C LEU A 12 -1.338 7.195 -7.882 1.00 0.00 C ATOM 140 O LEU A 12 -2.258 7.120 -8.675 1.00 0.00 O ATOM 141 CB LEU A 12 -0.326 9.046 -9.293 1.00 0.00 C ATOM 142 CG LEU A 12 0.445 10.387 -9.225 1.00 0.00 C ATOM 143 CD1 LEU A 12 0.719 10.889 -10.658 1.00 0.00 C ATOM 144 CD2 LEU A 12 -0.399 11.458 -8.490 1.00 0.00 C ATOM 0 H LEU A 12 1.521 7.466 -8.314 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.710 9.094 -7.150 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.152 8.379 -10.011 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.342 9.220 -9.647 1.00 0.00 H new ATOM 0 HG LEU A 12 1.379 10.224 -8.687 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.262 11.833 -10.615 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.316 10.151 -11.194 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.227 11.038 -11.179 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.157 12.395 -8.450 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.335 11.614 -9.026 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.613 11.120 -7.476 1.00 0.00 H new ATOM 156 N LYS A 13 -1.095 6.303 -6.958 1.00 0.00 N ATOM 157 CA LYS A 13 -1.954 5.090 -6.802 1.00 0.00 C ATOM 158 C LYS A 13 -2.966 5.384 -5.705 1.00 0.00 C ATOM 159 O LYS A 13 -2.606 5.928 -4.677 1.00 0.00 O ATOM 160 CB LYS A 13 -1.122 3.869 -6.379 1.00 0.00 C ATOM 161 CG LYS A 13 -0.313 3.330 -7.583 1.00 0.00 C ATOM 162 CD LYS A 13 0.192 1.892 -7.285 1.00 0.00 C ATOM 163 CE LYS A 13 1.236 1.856 -6.156 1.00 0.00 C ATOM 164 NZ LYS A 13 2.501 2.512 -6.593 1.00 0.00 N ATOM 0 H LYS A 13 -0.324 6.364 -6.293 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.435 4.865 -7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.445 4.144 -5.570 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.778 3.089 -5.994 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.936 3.327 -8.478 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.533 3.986 -7.786 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.655 1.262 -7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.626 1.468 -8.190 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.843 2.361 -5.274 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.435 0.823 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.933 3.006 -5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.160 1.791 -6.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.294 3.197 -7.348 1.00 0.00 H new ATOM 178 N LYS A 14 -4.201 5.020 -5.943 1.00 0.00 N ATOM 179 CA LYS A 14 -5.240 5.278 -4.910 1.00 0.00 C ATOM 180 C LYS A 14 -4.977 4.433 -3.666 1.00 0.00 C ATOM 181 O LYS A 14 -4.431 3.347 -3.735 1.00 0.00 O ATOM 182 CB LYS A 14 -6.626 4.929 -5.443 1.00 0.00 C ATOM 183 CG LYS A 14 -6.954 5.812 -6.670 1.00 0.00 C ATOM 184 CD LYS A 14 -8.369 5.504 -7.218 1.00 0.00 C ATOM 185 CE LYS A 14 -8.444 4.070 -7.779 1.00 0.00 C ATOM 186 NZ LYS A 14 -9.798 3.826 -8.348 1.00 0.00 N ATOM 0 H LYS A 14 -4.528 4.563 -6.794 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.198 6.337 -4.656 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.664 3.876 -5.721 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.374 5.080 -4.664 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.890 6.864 -6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.213 5.643 -7.452 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.105 5.627 -6.424 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.623 6.218 -8.001 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.685 3.930 -8.548 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.235 3.348 -6.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.847 2.858 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.514 3.943 -7.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.981 4.506 -9.113 1.00 0.00 H new ATOM 200 N CYS A 15 -5.390 4.993 -2.565 1.00 0.00 N ATOM 201 CA CYS A 15 -5.223 4.325 -1.239 1.00 0.00 C ATOM 202 C CYS A 15 -6.526 4.306 -0.435 1.00 0.00 C ATOM 203 O CYS A 15 -7.215 5.303 -0.331 1.00 0.00 O ATOM 204 CB CYS A 15 -4.143 5.071 -0.471 1.00 0.00 C ATOM 205 SG CYS A 15 -4.398 6.837 -0.183 1.00 0.00 S ATOM 0 H CYS A 15 -5.846 5.904 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.939 3.285 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.022 4.586 0.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.202 4.950 -1.008 1.00 0.00 H new ATOM 210 N ARG A 16 -6.807 3.149 0.107 1.00 0.00 N ATOM 211 CA ARG A 16 -8.040 2.938 0.932 1.00 0.00 C ATOM 212 C ARG A 16 -7.707 3.382 2.364 1.00 0.00 C ATOM 213 O ARG A 16 -8.460 4.082 3.012 1.00 0.00 O ATOM 214 CB ARG A 16 -8.403 1.442 0.897 1.00 0.00 C ATOM 215 CG ARG A 16 -8.617 1.001 -0.568 1.00 0.00 C ATOM 216 CD ARG A 16 -8.881 -0.516 -0.616 1.00 0.00 C ATOM 217 NE ARG A 16 -9.078 -0.924 -2.044 1.00 0.00 N ATOM 218 CZ ARG A 16 -8.079 -1.011 -2.889 1.00 0.00 C ATOM 219 NH1 ARG A 16 -6.858 -0.739 -2.511 1.00 0.00 N ATOM 220 NH2 ARG A 16 -8.342 -1.376 -4.113 1.00 0.00 N ATOM 0 H ARG A 16 -6.220 2.320 0.011 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.888 3.509 0.553 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.608 0.853 1.353 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.307 1.262 1.479 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -9.459 1.541 -1.002 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.739 1.247 -1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.043 -1.059 -0.180 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.764 -0.765 -0.027 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.020 -1.141 -2.370 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -6.673 -0.455 -1.549 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.090 -0.811 -3.178 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.302 -1.584 -4.388 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.588 -1.454 -4.795 1.00 0.00 H new ATOM 234 N ARG A 17 -6.554 2.928 2.779 1.00 0.00 N ATOM 235 CA ARG A 17 -5.982 3.209 4.128 1.00 0.00 C ATOM 236 C ARG A 17 -4.522 3.640 3.924 1.00 0.00 C ATOM 237 O ARG A 17 -4.003 3.559 2.827 1.00 0.00 O ATOM 238 CB ARG A 17 -6.043 1.925 4.986 1.00 0.00 C ATOM 239 CG ARG A 17 -5.262 0.799 4.273 1.00 0.00 C ATOM 240 CD ARG A 17 -5.285 -0.506 5.077 1.00 0.00 C ATOM 241 NE ARG A 17 -4.420 -1.492 4.352 1.00 0.00 N ATOM 242 CZ ARG A 17 -4.789 -2.049 3.224 1.00 0.00 C ATOM 243 NH1 ARG A 17 -5.946 -1.768 2.684 1.00 0.00 N ATOM 244 NH2 ARG A 17 -3.966 -2.888 2.658 1.00 0.00 N ATOM 0 H ARG A 17 -5.953 2.340 2.201 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.542 3.992 4.639 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.617 2.112 5.972 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.080 1.624 5.139 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.693 0.626 3.287 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.230 1.113 4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.914 -0.341 6.089 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.304 -0.883 5.169 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.513 -1.738 4.750 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.575 -1.108 3.141 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.220 -2.209 1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.067 -3.093 3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.222 -3.339 1.780 1.00 0.00 H new ATOM 258 N ASP A 18 -3.902 4.082 4.985 1.00 0.00 N ATOM 259 CA ASP A 18 -2.490 4.530 4.934 1.00 0.00 C ATOM 260 C ASP A 18 -1.540 3.484 4.341 1.00 0.00 C ATOM 261 O ASP A 18 -0.805 3.757 3.411 1.00 0.00 O ATOM 262 CB ASP A 18 -2.103 4.889 6.362 1.00 0.00 C ATOM 263 CG ASP A 18 -2.923 6.112 6.809 1.00 0.00 C ATOM 264 OD1 ASP A 18 -2.439 7.207 6.573 1.00 0.00 O ATOM 265 OD2 ASP A 18 -3.988 5.882 7.360 1.00 0.00 O ATOM 0 H ASP A 18 -4.332 4.151 5.907 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.400 5.386 4.265 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.291 4.046 7.027 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.037 5.109 6.420 1.00 0.00 H new ATOM 270 N SER A 19 -1.600 2.309 4.906 1.00 0.00 N ATOM 271 CA SER A 19 -0.734 1.182 4.446 1.00 0.00 C ATOM 272 C SER A 19 -1.165 0.564 3.105 1.00 0.00 C ATOM 273 O SER A 19 -0.576 -0.397 2.648 1.00 0.00 O ATOM 274 CB SER A 19 -0.751 0.140 5.544 1.00 0.00 C ATOM 275 OG SER A 19 -2.102 -0.295 5.636 1.00 0.00 O ATOM 0 H SER A 19 -2.223 2.077 5.680 1.00 0.00 H new ATOM 0 HA SER A 19 0.268 1.568 4.260 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.087 -0.691 5.306 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.409 0.561 6.490 1.00 0.00 H new ATOM 0 HG SER A 19 -2.179 -0.978 6.335 1.00 0.00 H new ATOM 281 N ASP A 20 -2.179 1.143 2.520 1.00 0.00 N ATOM 282 CA ASP A 20 -2.700 0.641 1.203 1.00 0.00 C ATOM 283 C ASP A 20 -1.680 1.011 0.117 1.00 0.00 C ATOM 284 O ASP A 20 -1.677 0.462 -0.968 1.00 0.00 O ATOM 285 CB ASP A 20 -4.037 1.306 0.889 1.00 0.00 C ATOM 286 CG ASP A 20 -4.782 0.523 -0.206 1.00 0.00 C ATOM 287 OD1 ASP A 20 -5.494 -0.385 0.187 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.605 0.870 -1.362 1.00 0.00 O ATOM 0 H ASP A 20 -2.677 1.950 2.897 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.844 -0.439 1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.648 1.353 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.872 2.333 0.562 1.00 0.00 H new ATOM 293 N CYS A 21 -0.845 1.952 0.479 1.00 0.00 N ATOM 294 CA CYS A 21 0.224 2.459 -0.419 1.00 0.00 C ATOM 295 C CYS A 21 1.492 1.597 -0.213 1.00 0.00 C ATOM 296 O CYS A 21 1.697 1.116 0.886 1.00 0.00 O ATOM 297 CB CYS A 21 0.516 3.886 -0.056 1.00 0.00 C ATOM 298 SG CYS A 21 1.711 4.605 -1.195 1.00 0.00 S ATOM 0 H CYS A 21 -0.866 2.402 1.394 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.089 2.404 -1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.406 4.467 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.902 3.935 0.962 1.00 0.00 H new ATOM 303 N PRO A 22 2.309 1.412 -1.230 1.00 0.00 N ATOM 304 CA PRO A 22 3.591 0.646 -1.095 1.00 0.00 C ATOM 305 C PRO A 22 4.630 1.474 -0.319 1.00 0.00 C ATOM 306 O PRO A 22 4.426 2.650 -0.105 1.00 0.00 O ATOM 307 CB PRO A 22 4.039 0.340 -2.525 1.00 0.00 C ATOM 308 CG PRO A 22 3.021 1.006 -3.474 1.00 0.00 C ATOM 309 CD PRO A 22 2.109 1.911 -2.628 1.00 0.00 C ATOM 0 HA PRO A 22 3.468 -0.277 -0.529 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.042 0.726 -2.705 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.076 -0.736 -2.695 1.00 0.00 H new ATOM 0 HG2 PRO A 22 3.536 1.590 -4.237 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.432 0.250 -3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.388 2.960 -2.722 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.067 1.830 -2.937 1.00 0.00 H new ATOM 317 N GLY A 23 5.712 0.853 0.083 1.00 0.00 N ATOM 318 CA GLY A 23 6.772 1.596 0.845 1.00 0.00 C ATOM 319 C GLY A 23 6.337 2.002 2.247 1.00 0.00 C ATOM 320 O GLY A 23 5.433 1.427 2.822 1.00 0.00 O ATOM 0 H GLY A 23 5.910 -0.134 -0.082 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.663 0.972 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.052 2.489 0.286 1.00 0.00 H new ATOM 324 N ALA A 24 7.020 3.004 2.739 1.00 0.00 N ATOM 325 CA ALA A 24 6.738 3.547 4.103 1.00 0.00 C ATOM 326 C ALA A 24 5.618 4.595 3.985 1.00 0.00 C ATOM 327 O ALA A 24 5.424 5.426 4.852 1.00 0.00 O ATOM 328 CB ALA A 24 8.030 4.168 4.632 1.00 0.00 C ATOM 0 H ALA A 24 7.775 3.478 2.244 1.00 0.00 H new ATOM 0 HA ALA A 24 6.409 2.770 4.793 1.00 0.00 H new ATOM 0 HB1 ALA A 24 7.857 4.574 5.628 1.00 0.00 H new ATOM 0 HB2 ALA A 24 8.807 3.405 4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.349 4.968 3.964 1.00 0.00 H new ATOM 334 N CYS A 25 4.920 4.501 2.882 1.00 0.00 N ATOM 335 CA CYS A 25 3.794 5.422 2.575 1.00 0.00 C ATOM 336 C CYS A 25 2.586 5.295 3.514 1.00 0.00 C ATOM 337 O CYS A 25 2.424 4.341 4.249 1.00 0.00 O ATOM 338 CB CYS A 25 3.338 5.154 1.155 1.00 0.00 C ATOM 339 SG CYS A 25 4.567 5.340 -0.162 1.00 0.00 S ATOM 0 H CYS A 25 5.093 3.800 2.162 1.00 0.00 H new ATOM 0 HA CYS A 25 4.174 6.434 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.949 4.137 1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.506 5.823 0.936 1.00 0.00 H new ATOM 344 N ILE A 26 1.789 6.322 3.410 1.00 0.00 N ATOM 345 CA ILE A 26 0.530 6.489 4.186 1.00 0.00 C ATOM 346 C ILE A 26 -0.528 6.880 3.138 1.00 0.00 C ATOM 347 O ILE A 26 -0.289 6.718 1.957 1.00 0.00 O ATOM 348 CB ILE A 26 0.728 7.614 5.274 1.00 0.00 C ATOM 349 CG1 ILE A 26 1.637 8.799 4.802 1.00 0.00 C ATOM 350 CG2 ILE A 26 1.273 6.993 6.580 1.00 0.00 C ATOM 351 CD1 ILE A 26 3.157 8.452 4.876 1.00 0.00 C ATOM 0 H ILE A 26 1.975 7.100 2.777 1.00 0.00 H new ATOM 0 HA ILE A 26 0.231 5.590 4.725 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.255 8.050 5.452 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.378 9.066 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.437 9.675 5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.407 7.776 7.327 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.566 6.253 6.954 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.231 6.512 6.382 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.742 9.307 4.538 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.426 8.212 5.905 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.366 7.594 4.237 1.00 0.00 H new ATOM 363 N CYS A 27 -1.661 7.370 3.572 1.00 0.00 N ATOM 364 CA CYS A 27 -2.731 7.768 2.601 1.00 0.00 C ATOM 365 C CYS A 27 -3.261 9.180 2.823 1.00 0.00 C ATOM 366 O CYS A 27 -3.710 9.514 3.903 1.00 0.00 O ATOM 367 CB CYS A 27 -3.870 6.763 2.718 1.00 0.00 C ATOM 368 SG CYS A 27 -5.296 6.940 1.621 1.00 0.00 S ATOM 0 H CYS A 27 -1.894 7.513 4.555 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.294 7.767 1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.452 5.769 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.236 6.795 3.744 1.00 0.00 H new ATOM 373 N ARG A 28 -3.185 9.962 1.775 1.00 0.00 N ATOM 374 CA ARG A 28 -3.676 11.377 1.850 1.00 0.00 C ATOM 375 C ARG A 28 -5.208 11.417 1.759 1.00 0.00 C ATOM 376 O ARG A 28 -5.845 10.435 1.428 1.00 0.00 O ATOM 377 CB ARG A 28 -3.104 12.197 0.691 1.00 0.00 C ATOM 378 CG ARG A 28 -1.571 12.103 0.639 1.00 0.00 C ATOM 379 CD ARG A 28 -0.901 12.643 1.928 1.00 0.00 C ATOM 380 NE ARG A 28 -1.304 14.068 2.141 1.00 0.00 N ATOM 381 CZ ARG A 28 -0.748 14.797 3.079 1.00 0.00 C ATOM 382 NH1 ARG A 28 0.176 14.295 3.856 1.00 0.00 N ATOM 383 NH2 ARG A 28 -1.147 16.032 3.211 1.00 0.00 N ATOM 0 H ARG A 28 -2.805 9.684 0.870 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.350 11.796 2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.524 11.841 -0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.402 13.240 0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.278 11.064 0.489 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.204 12.665 -0.220 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.197 12.038 2.785 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.183 12.569 1.845 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.023 14.480 1.547 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.472 13.326 3.736 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.601 14.872 4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.870 16.403 2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.736 16.627 3.930 1.00 0.00 H new ATOM 397 N GLY A 29 -5.741 12.575 2.056 1.00 0.00 N ATOM 398 CA GLY A 29 -7.223 12.781 2.015 1.00 0.00 C ATOM 399 C GLY A 29 -7.754 12.863 0.577 1.00 0.00 C ATOM 400 O GLY A 29 -8.951 12.831 0.366 1.00 0.00 O ATOM 0 H GLY A 29 -5.205 13.399 2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.717 11.962 2.538 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.476 13.698 2.548 1.00 0.00 H new ATOM 404 N ASN A 30 -6.851 12.962 -0.369 1.00 0.00 N ATOM 405 CA ASN A 30 -7.249 13.048 -1.810 1.00 0.00 C ATOM 406 C ASN A 30 -7.588 11.665 -2.394 1.00 0.00 C ATOM 407 O ASN A 30 -8.010 11.562 -3.530 1.00 0.00 O ATOM 408 CB ASN A 30 -6.084 13.703 -2.595 1.00 0.00 C ATOM 409 CG ASN A 30 -4.759 12.965 -2.345 1.00 0.00 C ATOM 410 OD1 ASN A 30 -4.679 11.756 -2.405 1.00 0.00 O ATOM 411 ND2 ASN A 30 -3.694 13.661 -2.060 1.00 0.00 N ATOM 0 H ASN A 30 -5.845 12.987 -0.202 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.152 13.652 -1.897 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.311 13.696 -3.661 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.983 14.747 -2.297 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -2.806 13.188 -1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.749 14.678 -2.007 1.00 0.00 H new ATOM 418 N GLY A 31 -7.393 10.645 -1.593 1.00 0.00 N ATOM 419 CA GLY A 31 -7.685 9.247 -2.031 1.00 0.00 C ATOM 420 C GLY A 31 -6.492 8.599 -2.743 1.00 0.00 C ATOM 421 O GLY A 31 -6.677 7.694 -3.532 1.00 0.00 O ATOM 0 H GLY A 31 -7.038 10.726 -0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.957 8.646 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -8.546 9.250 -2.699 1.00 0.00 H new ATOM 425 N TYR A 32 -5.312 9.083 -2.440 1.00 0.00 N ATOM 426 CA TYR A 32 -4.056 8.543 -3.058 1.00 0.00 C ATOM 427 C TYR A 32 -2.921 8.555 -2.044 1.00 0.00 C ATOM 428 O TYR A 32 -2.969 9.274 -1.065 1.00 0.00 O ATOM 429 CB TYR A 32 -3.571 9.393 -4.248 1.00 0.00 C ATOM 430 CG TYR A 32 -4.523 9.339 -5.445 1.00 0.00 C ATOM 431 CD1 TYR A 32 -5.638 10.145 -5.516 1.00 0.00 C ATOM 432 CD2 TYR A 32 -4.254 8.473 -6.483 1.00 0.00 C ATOM 433 CE1 TYR A 32 -6.469 10.083 -6.614 1.00 0.00 C ATOM 434 CE2 TYR A 32 -5.081 8.409 -7.580 1.00 0.00 C ATOM 435 CZ TYR A 32 -6.198 9.215 -7.653 1.00 0.00 C ATOM 436 OH TYR A 32 -7.033 9.153 -8.749 1.00 0.00 O ATOM 0 H TYR A 32 -5.162 9.844 -1.778 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.301 7.535 -3.393 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.458 10.428 -3.926 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.585 9.046 -4.558 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -5.862 10.827 -4.709 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.383 7.837 -6.434 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.340 10.719 -6.662 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.855 7.726 -8.386 1.00 0.00 H new ATOM 0 HH TYR A 32 -6.691 8.490 -9.384 1.00 0.00 H new ATOM 446 N CYS A 33 -1.942 7.737 -2.342 1.00 0.00 N ATOM 447 CA CYS A 33 -0.721 7.600 -1.480 1.00 0.00 C ATOM 448 C CYS A 33 -0.199 8.950 -0.941 1.00 0.00 C ATOM 449 O CYS A 33 -0.387 9.979 -1.562 1.00 0.00 O ATOM 450 CB CYS A 33 0.403 6.929 -2.303 1.00 0.00 C ATOM 451 SG CYS A 33 0.445 5.163 -2.656 1.00 0.00 S ATOM 0 H CYS A 33 -1.936 7.141 -3.170 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.007 6.996 -0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.425 7.437 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.339 7.165 -1.797 1.00 0.00 H new ATOM 456 N GLY A 34 0.447 8.886 0.199 1.00 0.00 N ATOM 457 CA GLY A 34 1.004 10.116 0.844 1.00 0.00 C ATOM 458 C GLY A 34 2.407 9.955 1.411 1.00 0.00 C ATOM 459 O GLY A 34 2.791 8.879 1.826 1.00 0.00 O ATOM 0 H GLY A 34 0.614 8.022 0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 34 1.013 10.922 0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.335 10.424 1.648 1.00 0.00 H new TER 463 GLY A 34