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+ -136:sc= 0.495 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.579 USER MOD Single : A 3 SER OG : rot 180:sc= 0.22 USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0.454 (180deg=0.396) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 1.07 (180deg=1.01) 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= 0.26 K(o=0.26,f=-4.4!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.331 0.497 -1.838 1.00 0.00 N ATOM 2 CA SER A 1 2.664 1.731 -2.306 1.00 0.00 C ATOM 3 C SER A 1 1.886 1.559 -3.620 1.00 0.00 C ATOM 4 O SER A 1 2.349 0.875 -4.537 1.00 0.00 O ATOM 5 CB SER A 1 3.696 2.843 -2.521 1.00 0.00 C ATOM 6 OG SER A 1 4.332 3.176 -1.301 1.00 0.00 O ATOM 0 H1 SER A 1 3.179 0.387 -0.815 1.00 0.00 H new ATOM 0 H3 SER A 1 4.351 0.559 -2.032 1.00 0.00 H new ATOM 0 HA SER A 1 1.950 1.986 -1.522 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.440 2.520 -3.249 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.207 3.725 -2.935 1.00 0.00 H new ATOM 0 HG SER A 1 4.989 3.886 -1.458 1.00 0.00 H new ATOM 12 N GLY A 2 0.737 2.237 -3.744 1.00 0.00 N ATOM 13 CA GLY A 2 -0.061 2.284 -4.982 1.00 0.00 C ATOM 14 C GLY A 2 -0.862 3.570 -5.234 1.00 0.00 C ATOM 15 O GLY A 2 -1.427 3.720 -6.320 1.00 0.00 O ATOM 0 H GLY A 2 0.329 2.775 -2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.611 2.130 -5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.757 1.445 -4.971 1.00 0.00 H new ATOM 19 N SER A 3 -0.919 4.503 -4.276 1.00 0.00 N ATOM 20 CA SER A 3 -1.575 5.812 -4.417 1.00 0.00 C ATOM 21 C SER A 3 -0.852 6.905 -3.613 1.00 0.00 C ATOM 22 O SER A 3 -0.225 6.633 -2.587 1.00 0.00 O ATOM 23 CB SER A 3 -3.038 5.699 -3.969 1.00 0.00 C ATOM 24 OG SER A 3 -3.720 6.935 -4.123 1.00 0.00 O ATOM 0 H SER A 3 -0.500 4.366 -3.356 1.00 0.00 H new ATOM 0 HA SER A 3 -1.532 6.103 -5.467 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.541 4.928 -4.553 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.078 5.386 -2.926 1.00 0.00 H new ATOM 0 HG SER A 3 -4.650 6.834 -3.832 1.00 0.00 H new ATOM 30 N ASP A 4 -0.965 8.154 -4.069 1.00 0.00 N ATOM 31 CA ASP A 4 -0.514 9.367 -3.368 1.00 0.00 C ATOM 32 C ASP A 4 -1.532 9.874 -2.318 1.00 0.00 C ATOM 33 O ASP A 4 -1.225 10.765 -1.523 1.00 0.00 O ATOM 34 CB ASP A 4 -0.235 10.445 -4.430 1.00 0.00 C ATOM 35 CG ASP A 4 0.456 11.695 -3.855 1.00 0.00 C ATOM 36 OD1 ASP A 4 1.599 11.579 -3.348 1.00 0.00 O ATOM 37 OD2 ASP A 4 -0.117 12.808 -3.955 1.00 0.00 O ATOM 0 H ASP A 4 -1.390 8.361 -4.973 1.00 0.00 H new ATOM 0 HA ASP A 4 0.389 9.132 -2.805 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.391 10.020 -5.215 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.175 10.739 -4.896 1.00 0.00 H new ATOM 42 N GLY A 5 -2.744 9.301 -2.283 1.00 0.00 N ATOM 43 CA GLY A 5 -3.876 9.734 -1.449 1.00 0.00 C ATOM 44 C GLY A 5 -3.763 9.450 0.060 1.00 0.00 C ATOM 45 O GLY A 5 -4.686 9.776 0.811 1.00 0.00 O ATOM 0 H GLY A 5 -2.972 8.490 -2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.010 10.807 -1.586 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.779 9.250 -1.821 1.00 0.00 H new ATOM 49 N GLY A 6 -2.663 8.849 0.520 1.00 0.00 N ATOM 50 CA GLY A 6 -2.390 8.534 1.925 1.00 0.00 C ATOM 51 C GLY A 6 -1.020 7.881 2.143 1.00 0.00 C ATOM 52 O GLY A 6 -0.209 7.772 1.219 1.00 0.00 O ATOM 0 H GLY A 6 -1.908 8.557 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.446 9.450 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.167 7.867 2.299 1.00 0.00 H new ATOM 56 N VAL A 7 -0.741 7.480 3.386 1.00 0.00 N ATOM 57 CA VAL A 7 0.458 6.721 3.773 1.00 0.00 C ATOM 58 C VAL A 7 0.342 5.240 3.382 1.00 0.00 C ATOM 59 O VAL A 7 -0.748 4.662 3.363 1.00 0.00 O ATOM 60 CB VAL A 7 0.723 6.895 5.288 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.331 6.230 6.188 1.00 0.00 C ATOM 62 CG2 VAL A 7 2.109 6.391 5.710 1.00 0.00 C ATOM 0 H VAL A 7 -1.357 7.678 4.174 1.00 0.00 H new ATOM 0 HA VAL A 7 1.312 7.120 3.226 1.00 0.00 H new ATOM 0 HB VAL A 7 0.665 7.974 5.434 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.074 6.397 7.234 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.310 6.662 5.982 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.357 5.159 5.987 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.239 6.538 6.782 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.197 5.330 5.476 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.877 6.946 5.172 1.00 0.00 H new ATOM 72 N CYS A 8 1.485 4.615 3.112 1.00 0.00 N ATOM 73 CA CYS A 8 1.641 3.169 2.955 1.00 0.00 C ATOM 74 C CYS A 8 2.892 2.671 3.710 1.00 0.00 C ATOM 75 O CYS A 8 4.011 2.938 3.255 1.00 0.00 O ATOM 76 CB CYS A 8 1.695 2.757 1.474 1.00 0.00 C ATOM 77 SG CYS A 8 2.099 1.003 1.276 1.00 0.00 S ATOM 0 H CYS A 8 2.363 5.120 2.992 1.00 0.00 H new ATOM 0 HA CYS A 8 0.762 2.695 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.733 2.963 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.439 3.362 0.956 1.00 0.00 H new ATOM 82 N PRO A 9 2.751 1.978 4.858 1.00 0.00 N ATOM 83 CA PRO A 9 3.856 1.261 5.493 1.00 0.00 C ATOM 84 C PRO A 9 4.169 -0.016 4.687 1.00 0.00 C ATOM 85 O PRO A 9 3.305 -0.876 4.502 1.00 0.00 O ATOM 86 CB PRO A 9 3.376 0.970 6.919 1.00 0.00 C ATOM 87 CG PRO A 9 1.860 0.842 6.770 1.00 0.00 C ATOM 88 CD PRO A 9 1.529 1.823 5.643 1.00 0.00 C ATOM 0 HA PRO A 9 4.787 1.828 5.521 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.819 0.055 7.312 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.645 1.774 7.604 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.566 -0.176 6.515 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.342 1.102 7.693 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.716 1.444 5.024 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.202 2.782 6.046 1.00 0.00 H new ATOM 96 N LYS A 10 5.397 -0.137 4.162 1.00 0.00 N ATOM 97 CA LYS A 10 5.835 -1.224 3.261 1.00 0.00 C ATOM 98 C LYS A 10 6.158 -2.509 4.042 1.00 0.00 C ATOM 99 O LYS A 10 7.312 -2.933 4.146 1.00 0.00 O ATOM 100 CB LYS A 10 7.008 -0.763 2.366 1.00 0.00 C ATOM 101 CG LYS A 10 6.643 0.378 1.398 1.00 0.00 C ATOM 102 CD LYS A 10 6.897 1.776 1.984 1.00 0.00 C ATOM 103 CE LYS A 10 6.344 2.842 1.037 1.00 0.00 C ATOM 104 NZ LYS A 10 6.212 4.155 1.718 1.00 0.00 N ATOM 0 H LYS A 10 6.138 0.537 4.356 1.00 0.00 H new ATOM 0 HA LYS A 10 5.006 -1.468 2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.831 -0.437 3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.368 -1.615 1.789 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.221 0.266 0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.591 0.291 1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.422 1.863 2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.966 1.929 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.003 2.942 0.175 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.371 2.527 0.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.015 4.894 1.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.431 4.114 2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.097 4.379 2.215 1.00 0.00 H new ATOM 118 N ILE A 11 5.121 -3.118 4.611 1.00 0.00 N ATOM 119 CA ILE A 11 5.179 -4.316 5.453 1.00 0.00 C ATOM 120 C ILE A 11 5.332 -5.590 4.610 1.00 0.00 C ATOM 121 O ILE A 11 4.757 -5.727 3.529 1.00 0.00 O ATOM 122 CB ILE A 11 3.930 -4.393 6.370 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.590 -4.385 5.591 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.988 -3.247 7.395 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.341 -4.532 6.471 1.00 0.00 C ATOM 0 H ILE A 11 4.168 -2.774 4.493 1.00 0.00 H new ATOM 0 HA ILE A 11 6.064 -4.242 6.085 1.00 0.00 H new ATOM 0 HB ILE A 11 3.956 -5.354 6.884 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.516 -3.453 5.030 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.603 -5.196 4.862 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.113 -3.294 8.043 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.892 -3.343 7.997 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.000 -2.291 6.872 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.450 -4.516 5.844 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.387 -5.477 7.013 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.298 -3.708 7.183 1.00 0.00 H new ATOM 137 N LEU A 12 6.061 -6.565 5.155 1.00 0.00 N ATOM 138 CA LEU A 12 6.239 -7.925 4.607 1.00 0.00 C ATOM 139 C LEU A 12 5.017 -8.855 4.804 1.00 0.00 C ATOM 140 O LEU A 12 5.138 -10.082 4.776 1.00 0.00 O ATOM 141 CB LEU A 12 7.575 -8.535 5.085 1.00 0.00 C ATOM 142 CG LEU A 12 7.851 -8.545 6.600 1.00 0.00 C ATOM 143 CD1 LEU A 12 6.834 -9.336 7.424 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.231 -9.157 6.855 1.00 0.00 C ATOM 0 H LEU A 12 6.569 -6.430 6.029 1.00 0.00 H new ATOM 0 HA LEU A 12 6.299 -7.825 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.622 -9.564 4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.386 -7.992 4.599 1.00 0.00 H new ATOM 0 HG LEU A 12 7.786 -7.505 6.918 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.105 -9.290 8.479 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.841 -8.907 7.286 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.829 -10.375 7.096 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.432 -9.167 7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.253 -10.177 6.472 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.992 -8.563 6.348 1.00 0.00 H new ATOM 156 N LYS A 13 3.826 -8.280 4.992 1.00 0.00 N ATOM 157 CA LYS A 13 2.540 -8.986 4.958 1.00 0.00 C ATOM 158 C LYS A 13 2.271 -9.486 3.533 1.00 0.00 C ATOM 159 O LYS A 13 2.053 -8.678 2.623 1.00 0.00 O ATOM 160 CB LYS A 13 1.436 -8.039 5.456 1.00 0.00 C ATOM 161 CG LYS A 13 0.091 -8.754 5.629 1.00 0.00 C ATOM 162 CD LYS A 13 -0.990 -7.768 6.083 1.00 0.00 C ATOM 163 CE LYS A 13 -2.297 -8.521 6.350 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.405 -7.583 6.658 1.00 0.00 N ATOM 0 H LYS A 13 3.726 -7.282 5.177 1.00 0.00 H new ATOM 0 HA LYS A 13 2.559 -9.856 5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.738 -7.602 6.408 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.320 -7.217 4.750 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.204 -9.217 4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.191 -9.555 6.361 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.667 -7.250 6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.147 -7.008 5.318 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.558 -9.122 5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.159 -9.210 7.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.240 -8.121 6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.111 -6.936 7.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.642 -7.034 5.807 1.00 0.00 H new ATOM 178 N LYS A 14 2.317 -10.805 3.321 1.00 0.00 N ATOM 179 CA LYS A 14 1.901 -11.438 2.062 1.00 0.00 C ATOM 180 C LYS A 14 0.412 -11.193 1.814 1.00 0.00 C ATOM 181 O LYS A 14 -0.398 -11.219 2.744 1.00 0.00 O ATOM 182 CB LYS A 14 2.174 -12.949 2.070 1.00 0.00 C ATOM 183 CG LYS A 14 3.673 -13.271 2.038 1.00 0.00 C ATOM 184 CD LYS A 14 3.920 -14.784 2.041 1.00 0.00 C ATOM 185 CE LYS A 14 5.426 -15.061 1.977 1.00 0.00 C ATOM 186 NZ LYS A 14 5.718 -16.519 1.990 1.00 0.00 N ATOM 0 H LYS A 14 2.646 -11.469 4.022 1.00 0.00 H new ATOM 0 HA LYS A 14 2.488 -10.988 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.729 -13.391 2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.688 -13.408 1.209 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.123 -12.829 1.149 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.162 -12.819 2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.496 -15.230 2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.419 -15.246 1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.840 -14.615 1.073 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.920 -14.583 2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.746 -16.667 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.345 -16.940 2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.267 -16.971 1.169 1.00 0.00 H new ATOM 200 N CYS A 15 0.066 -10.988 0.553 1.00 0.00 N ATOM 201 CA CYS A 15 -1.307 -10.710 0.110 1.00 0.00 C ATOM 202 C CYS A 15 -1.712 -11.437 -1.189 1.00 0.00 C ATOM 203 O CYS A 15 -0.899 -12.078 -1.863 1.00 0.00 O ATOM 204 CB CYS A 15 -1.457 -9.191 -0.031 1.00 0.00 C ATOM 205 SG CYS A 15 -0.287 -8.457 -1.200 1.00 0.00 S ATOM 0 H CYS A 15 0.739 -11.009 -0.213 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.990 -11.103 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.473 -8.962 -0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.321 -8.728 0.946 1.00 0.00 H new ATOM 210 N ARG A 16 -2.994 -11.300 -1.545 1.00 0.00 N ATOM 211 CA ARG A 16 -3.622 -11.759 -2.798 1.00 0.00 C ATOM 212 C ARG A 16 -4.559 -10.708 -3.417 1.00 0.00 C ATOM 213 O ARG A 16 -4.865 -10.792 -4.608 1.00 0.00 O ATOM 214 CB ARG A 16 -4.349 -13.088 -2.501 1.00 0.00 C ATOM 215 CG ARG A 16 -4.930 -13.828 -3.720 1.00 0.00 C ATOM 216 CD ARG A 16 -3.906 -14.158 -4.817 1.00 0.00 C ATOM 217 NE ARG A 16 -2.780 -14.973 -4.314 1.00 0.00 N ATOM 218 CZ ARG A 16 -2.730 -16.287 -4.172 1.00 0.00 C ATOM 219 NH1 ARG A 16 -3.733 -17.063 -4.479 1.00 0.00 N ATOM 220 NH2 ARG A 16 -1.653 -16.857 -3.710 1.00 0.00 N ATOM 0 H ARG A 16 -3.665 -10.838 -0.932 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.851 -11.917 -3.552 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.651 -13.755 -1.995 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.161 -12.886 -1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.390 -14.756 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.724 -13.219 -4.154 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.404 -14.693 -5.626 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.519 -13.231 -5.239 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.941 -14.460 -4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.596 -16.660 -4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.654 -18.072 -4.354 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.844 -16.289 -3.456 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.619 -17.871 -3.602 1.00 0.00 H new ATOM 234 N ARG A 17 -4.981 -9.701 -2.641 1.00 0.00 N ATOM 235 CA ARG A 17 -5.893 -8.605 -3.035 1.00 0.00 C ATOM 236 C ARG A 17 -5.471 -7.291 -2.377 1.00 0.00 C ATOM 237 O ARG A 17 -4.779 -7.300 -1.364 1.00 0.00 O ATOM 238 CB ARG A 17 -7.350 -8.983 -2.665 1.00 0.00 C ATOM 239 CG ARG A 17 -7.481 -9.324 -1.175 1.00 0.00 C ATOM 240 CD ARG A 17 -8.900 -9.539 -0.660 1.00 0.00 C ATOM 241 NE ARG A 17 -8.832 -9.716 0.801 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.801 -9.700 1.690 1.00 0.00 C ATOM 243 NH1 ARG A 17 -11.052 -9.547 1.359 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.509 -9.829 2.950 1.00 0.00 N ATOM 0 H ARG A 17 -4.683 -9.619 -1.669 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.838 -8.460 -4.114 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.015 -8.155 -2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.669 -9.836 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.903 -10.227 -0.977 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.024 -8.521 -0.597 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.530 -8.686 -0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.347 -10.415 -1.130 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.897 -9.874 1.178 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.310 -9.434 0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.773 -9.540 2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.537 -9.941 3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.251 -9.818 3.649 1.00 0.00 H new ATOM 258 N ASP A 18 -5.927 -6.153 -2.892 1.00 0.00 N ATOM 259 CA ASP A 18 -5.545 -4.835 -2.350 1.00 0.00 C ATOM 260 C ASP A 18 -6.151 -4.558 -0.963 1.00 0.00 C ATOM 261 O ASP A 18 -5.586 -3.797 -0.175 1.00 0.00 O ATOM 262 CB ASP A 18 -5.935 -3.731 -3.342 1.00 0.00 C ATOM 263 CG ASP A 18 -5.240 -3.893 -4.703 1.00 0.00 C ATOM 264 OD1 ASP A 18 -4.029 -4.220 -4.721 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.902 -3.694 -5.748 1.00 0.00 O ATOM 0 H ASP A 18 -6.564 -6.108 -3.687 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.463 -4.842 -2.216 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.015 -3.741 -3.486 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.678 -2.760 -2.919 1.00 0.00 H new ATOM 270 N SER A 19 -7.265 -5.222 -0.632 1.00 0.00 N ATOM 271 CA SER A 19 -7.930 -5.149 0.683 1.00 0.00 C ATOM 272 C SER A 19 -7.144 -5.846 1.805 1.00 0.00 C ATOM 273 O SER A 19 -7.436 -5.636 2.983 1.00 0.00 O ATOM 274 CB SER A 19 -9.336 -5.756 0.611 1.00 0.00 C ATOM 275 OG SER A 19 -10.165 -5.025 -0.283 1.00 0.00 O ATOM 0 H SER A 19 -7.744 -5.842 -1.285 1.00 0.00 H new ATOM 0 HA SER A 19 -7.983 -4.088 0.929 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.271 -6.794 0.285 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.784 -5.762 1.605 1.00 0.00 H new ATOM 0 HG SER A 19 -11.055 -5.434 -0.312 1.00 0.00 H new ATOM 281 N ASP A 20 -6.124 -6.645 1.468 1.00 0.00 N ATOM 282 CA ASP A 20 -5.179 -7.219 2.440 1.00 0.00 C ATOM 283 C ASP A 20 -4.224 -6.171 3.046 1.00 0.00 C ATOM 284 O ASP A 20 -3.610 -6.437 4.081 1.00 0.00 O ATOM 285 CB ASP A 20 -4.348 -8.303 1.735 1.00 0.00 C ATOM 286 CG ASP A 20 -5.154 -9.539 1.313 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.208 -9.847 1.924 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.706 -10.213 0.359 1.00 0.00 O ATOM 0 H ASP A 20 -5.928 -6.915 0.504 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.765 -7.631 3.261 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.880 -7.869 0.851 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.543 -8.617 2.399 1.00 0.00 H new ATOM 293 N CYS A 21 -4.106 -4.986 2.438 1.00 0.00 N ATOM 294 CA CYS A 21 -3.080 -3.986 2.749 1.00 0.00 C ATOM 295 C CYS A 21 -3.655 -2.667 3.324 1.00 0.00 C ATOM 296 O CYS A 21 -4.788 -2.291 2.999 1.00 0.00 O ATOM 297 CB CYS A 21 -2.270 -3.753 1.467 1.00 0.00 C ATOM 298 SG CYS A 21 -1.523 -5.255 0.774 1.00 0.00 S ATOM 0 H CYS A 21 -4.739 -4.688 1.696 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.440 -4.364 3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.921 -3.305 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.480 -3.031 1.676 1.00 0.00 H new ATOM 303 N PRO A 22 -2.894 -1.949 4.180 1.00 0.00 N ATOM 304 CA PRO A 22 -3.367 -0.744 4.877 1.00 0.00 C ATOM 305 C PRO A 22 -3.342 0.531 4.011 1.00 0.00 C ATOM 306 O PRO A 22 -2.685 0.590 2.971 1.00 0.00 O ATOM 307 CB PRO A 22 -2.429 -0.609 6.083 1.00 0.00 C ATOM 308 CG PRO A 22 -1.109 -1.179 5.564 1.00 0.00 C ATOM 309 CD PRO A 22 -1.570 -2.322 4.664 1.00 0.00 C ATOM 0 HA PRO A 22 -4.416 -0.850 5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.324 0.429 6.397 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.797 -1.166 6.944 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.535 -0.435 5.012 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.474 -1.533 6.376 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.879 -2.467 3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.607 -3.261 5.216 1.00 0.00 H new ATOM 317 N GLY A 23 -4.014 1.587 4.491 1.00 0.00 N ATOM 318 CA GLY A 23 -4.026 2.958 3.952 1.00 0.00 C ATOM 319 C GLY A 23 -4.066 3.067 2.420 1.00 0.00 C ATOM 320 O GLY A 23 -5.059 2.698 1.789 1.00 0.00 O ATOM 0 H GLY A 23 -4.602 1.503 5.320 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.891 3.482 4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.139 3.479 4.313 1.00 0.00 H new ATOM 324 N ALA A 24 -2.987 3.591 1.833 1.00 0.00 N ATOM 325 CA ALA A 24 -2.803 3.811 0.393 1.00 0.00 C ATOM 326 C ALA A 24 -1.943 2.730 -0.296 1.00 0.00 C ATOM 327 O ALA A 24 -1.541 2.892 -1.455 1.00 0.00 O ATOM 328 CB ALA A 24 -2.214 5.214 0.210 1.00 0.00 C ATOM 0 H ALA A 24 -2.176 3.889 2.375 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.772 3.733 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.064 5.410 -0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.900 5.953 0.622 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.258 5.278 0.729 1.00 0.00 H new ATOM 334 N CYS A 25 -1.626 1.633 0.401 1.00 0.00 N ATOM 335 CA CYS A 25 -0.971 0.475 -0.195 1.00 0.00 C ATOM 336 C CYS A 25 -1.887 -0.272 -1.190 1.00 0.00 C ATOM 337 O CYS A 25 -3.108 -0.093 -1.232 1.00 0.00 O ATOM 338 CB CYS A 25 -0.523 -0.505 0.899 1.00 0.00 C ATOM 339 SG CYS A 25 0.567 0.072 2.225 1.00 0.00 S ATOM 0 H CYS A 25 -1.819 1.528 1.397 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.108 0.852 -0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.423 -0.905 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.023 -1.338 0.405 1.00 0.00 H new ATOM 344 N ILE A 26 -1.270 -1.184 -1.937 1.00 0.00 N ATOM 345 CA ILE A 26 -1.849 -2.199 -2.823 1.00 0.00 C ATOM 346 C ILE A 26 -1.121 -3.529 -2.601 1.00 0.00 C ATOM 347 O ILE A 26 -0.063 -3.567 -1.963 1.00 0.00 O ATOM 348 CB ILE A 26 -1.723 -1.775 -4.309 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.258 -1.463 -4.700 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.676 -0.602 -4.601 1.00 0.00 C ATOM 351 CD1 ILE A 26 -0.004 -1.468 -6.212 1.00 0.00 C ATOM 0 H ILE A 26 -0.251 -1.239 -1.939 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.908 -2.308 -2.590 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.022 -2.614 -4.937 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.015 -0.487 -4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.397 -2.196 -4.229 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.583 -0.309 -5.647 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.703 -0.909 -4.400 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.419 0.243 -3.963 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.044 -1.241 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.244 -2.451 -6.618 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.632 -0.716 -6.689 1.00 0.00 H new ATOM 363 N CYS A 27 -1.646 -4.614 -3.162 1.00 0.00 N ATOM 364 CA CYS A 27 -0.930 -5.878 -3.248 1.00 0.00 C ATOM 365 C CYS A 27 -0.036 -5.854 -4.498 1.00 0.00 C ATOM 366 O CYS A 27 -0.519 -5.937 -5.633 1.00 0.00 O ATOM 367 CB CYS A 27 -1.925 -7.038 -3.244 1.00 0.00 C ATOM 368 SG CYS A 27 -1.134 -8.648 -3.039 1.00 0.00 S ATOM 0 H CYS A 27 -2.581 -4.639 -3.569 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.283 -6.022 -2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.645 -6.888 -2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.485 -7.031 -4.179 1.00 0.00 H new ATOM 373 N ARG A 28 1.268 -5.648 -4.290 1.00 0.00 N ATOM 374 CA ARG A 28 2.295 -5.510 -5.331 1.00 0.00 C ATOM 375 C ARG A 28 2.507 -6.835 -6.081 1.00 0.00 C ATOM 376 O ARG A 28 2.071 -7.907 -5.649 1.00 0.00 O ATOM 377 CB ARG A 28 3.612 -5.032 -4.682 1.00 0.00 C ATOM 378 CG ARG A 28 3.534 -3.679 -3.950 1.00 0.00 C ATOM 379 CD ARG A 28 3.408 -2.459 -4.872 1.00 0.00 C ATOM 380 NE ARG A 28 4.628 -2.241 -5.673 1.00 0.00 N ATOM 381 CZ ARG A 28 4.930 -1.187 -6.412 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.194 -0.114 -6.445 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.004 -1.193 -7.148 1.00 0.00 N ATOM 0 H ARG A 28 1.655 -5.569 -3.350 1.00 0.00 H new ATOM 0 HA ARG A 28 1.962 -4.773 -6.062 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.945 -5.791 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.375 -4.963 -5.457 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.680 -3.696 -3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.426 -3.562 -3.335 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.557 -2.595 -5.539 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.205 -1.572 -4.273 1.00 0.00 H new ATOM 0 HE ARG A 28 5.319 -2.991 -5.654 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.343 -0.062 -5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.468 0.675 -7.031 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.613 -2.011 -7.155 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.236 -0.380 -7.718 1.00 0.00 H new ATOM 397 N GLY A 29 3.238 -6.770 -7.192 1.00 0.00 N ATOM 398 CA GLY A 29 3.485 -7.899 -8.104 1.00 0.00 C ATOM 399 C GLY A 29 4.382 -9.001 -7.520 1.00 0.00 C ATOM 400 O GLY A 29 4.393 -10.125 -8.024 1.00 0.00 O ATOM 0 H GLY A 29 3.690 -5.908 -7.497 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.528 -8.338 -8.387 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.944 -7.519 -9.017 1.00 0.00 H new ATOM 404 N ASN A 30 5.106 -8.695 -6.439 1.00 0.00 N ATOM 405 CA ASN A 30 5.901 -9.653 -5.659 1.00 0.00 C ATOM 406 C ASN A 30 5.066 -10.542 -4.703 1.00 0.00 C ATOM 407 O ASN A 30 5.608 -11.494 -4.137 1.00 0.00 O ATOM 408 CB ASN A 30 7.015 -8.890 -4.911 1.00 0.00 C ATOM 409 CG ASN A 30 6.539 -8.003 -3.766 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.358 -7.829 -3.512 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.453 -7.416 -3.031 1.00 0.00 N ATOM 0 H ASN A 30 5.158 -7.745 -6.070 1.00 0.00 H new ATOM 0 HA ASN A 30 6.343 -10.359 -6.362 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.727 -9.614 -4.516 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.554 -8.271 -5.628 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.175 -6.818 -2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.442 -7.557 -3.238 1.00 0.00 H new ATOM 418 N GLY A 31 3.770 -10.257 -4.516 1.00 0.00 N ATOM 419 CA GLY A 31 2.868 -11.000 -3.623 1.00 0.00 C ATOM 420 C GLY A 31 2.771 -10.460 -2.188 1.00 0.00 C ATOM 421 O GLY A 31 2.269 -11.162 -1.309 1.00 0.00 O ATOM 0 H GLY A 31 3.307 -9.484 -4.994 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.870 -11.001 -4.061 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.199 -12.038 -3.581 1.00 0.00 H new ATOM 425 N TYR A 32 3.244 -9.238 -1.926 1.00 0.00 N ATOM 426 CA TYR A 32 3.186 -8.557 -0.624 1.00 0.00 C ATOM 427 C TYR A 32 2.645 -7.119 -0.755 1.00 0.00 C ATOM 428 O TYR A 32 2.515 -6.579 -1.859 1.00 0.00 O ATOM 429 CB TYR A 32 4.585 -8.501 0.002 1.00 0.00 C ATOM 430 CG TYR A 32 5.357 -9.794 0.219 1.00 0.00 C ATOM 431 CD1 TYR A 32 6.022 -10.430 -0.846 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.535 -10.269 1.527 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.853 -11.543 -0.602 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.398 -11.348 1.790 1.00 0.00 C ATOM 435 CZ TYR A 32 7.052 -11.998 0.721 1.00 0.00 C ATOM 436 OH TYR A 32 7.874 -13.056 0.972 1.00 0.00 O ATOM 0 H TYR A 32 3.697 -8.671 -2.643 1.00 0.00 H new ATOM 0 HA TYR A 32 2.508 -9.128 0.010 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.199 -7.855 -0.625 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.491 -8.009 0.970 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.895 -10.064 -1.854 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.003 -9.801 2.342 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.337 -12.047 -1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.560 -11.678 2.806 1.00 0.00 H new ATOM 0 HH TYR A 32 7.895 -13.232 1.936 1.00 0.00 H new ATOM 446 N CYS A 33 2.333 -6.474 0.368 1.00 0.00 N ATOM 447 CA CYS A 33 1.867 -5.083 0.389 1.00 0.00 C ATOM 448 C CYS A 33 2.966 -4.057 0.028 1.00 0.00 C ATOM 449 O CYS A 33 4.149 -4.255 0.322 1.00 0.00 O ATOM 450 CB CYS A 33 1.286 -4.791 1.779 1.00 0.00 C ATOM 451 SG CYS A 33 -0.165 -5.797 2.194 1.00 0.00 S ATOM 0 H CYS A 33 2.395 -6.900 1.293 1.00 0.00 H new ATOM 0 HA CYS A 33 1.105 -4.972 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.059 -4.960 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.013 -3.737 1.834 1.00 0.00 H new ATOM 456 N GLY A 34 2.571 -2.922 -0.559 1.00 0.00 N ATOM 457 CA GLY A 34 3.443 -1.775 -0.873 1.00 0.00 C ATOM 458 C GLY A 34 2.682 -0.638 -1.566 1.00 0.00 C ATOM 459 O GLY A 34 1.491 -0.778 -1.832 1.00 0.00 O ATOM 0 H GLY A 34 1.603 -2.767 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.893 -1.401 0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.259 -2.107 -1.515 1.00 0.00 H new TER 463 GLY A 34