USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 Single : A 1 GLU N :NH3+ 146:sc= -0.333 (180deg=-1.7!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= 0.256 (180deg=-0.262) USER MOD Single : A 12 ASN : amide:sc= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 14 HIS : no HD1:sc= -0.765 X(o=-0.77,f=-0.67) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0517 USER MOD Single : A 36 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.141) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0548 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.654 -1.418 4.756 1.00 1.00 N ATOM 2 CA GLU A 1 -14.067 -0.998 6.055 1.00 1.00 C ATOM 3 C GLU A 1 -12.561 -0.787 5.941 1.00 1.00 C ATOM 4 O GLU A 1 -11.793 -1.742 5.878 1.00 1.00 O ATOM 5 CB GLU A 1 -14.371 -2.056 7.110 1.00 1.00 C ATOM 6 CG GLU A 1 -14.097 -3.458 6.635 1.00 1.00 C ATOM 7 CD GLU A 1 -15.292 -4.382 6.786 1.00 1.00 C ATOM 8 OE1 GLU A 1 -16.436 -3.882 6.747 1.00 1.00 O ATOM 9 OE2 GLU A 1 -15.082 -5.602 6.943 1.00 1.00 O ATOM 0 H1 GLU A 1 -15.444 -2.073 4.927 1.00 1.00 H new ATOM 0 H2 GLU A 1 -15.002 -0.581 4.246 1.00 1.00 H new ATOM 0 H3 GLU A 1 -13.927 -1.894 4.185 1.00 1.00 H new ATOM 0 HA GLU A 1 -14.513 -0.047 6.347 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -13.773 -1.856 7.999 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -15.417 -1.976 7.405 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -13.798 -3.428 5.587 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -13.256 -3.867 7.195 1.00 1.00 H new ATOM 18 N ASP A 2 -12.148 0.473 5.917 1.00 1.00 N ATOM 19 CA ASP A 2 -10.735 0.811 5.811 1.00 1.00 C ATOM 20 C ASP A 2 -9.973 0.370 7.056 1.00 1.00 C ATOM 21 O ASP A 2 -9.903 1.103 8.042 1.00 1.00 O ATOM 22 CB ASP A 2 -10.565 2.317 5.603 1.00 1.00 C ATOM 23 CG ASP A 2 -11.479 2.861 4.524 1.00 1.00 C ATOM 24 OD1 ASP A 2 -12.715 2.731 4.673 1.00 1.00 O ATOM 25 OD2 ASP A 2 -10.964 3.417 3.531 1.00 1.00 O ATOM 0 H ASP A 2 -12.772 1.278 5.970 1.00 1.00 H new ATOM 0 HA ASP A 2 -10.325 0.282 4.951 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -10.767 2.835 6.541 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -9.529 2.529 5.338 1.00 1.00 H new ATOM 30 N CYS A 3 -9.405 -0.828 7.007 1.00 1.00 N ATOM 31 CA CYS A 3 -8.648 -1.356 8.135 1.00 1.00 C ATOM 32 C CYS A 3 -7.334 -0.602 8.313 1.00 1.00 C ATOM 33 O CYS A 3 -7.258 0.339 9.102 1.00 1.00 O ATOM 34 CB CYS A 3 -8.378 -2.860 7.957 1.00 1.00 C ATOM 35 SG CYS A 3 -9.782 -3.813 7.283 1.00 1.00 S ATOM 0 H CYS A 3 -9.454 -1.451 6.201 1.00 1.00 H new ATOM 0 HA CYS A 3 -9.249 -1.215 9.033 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.521 -2.986 7.296 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -8.100 -3.282 8.923 1.00 1.00 H new ATOM 40 N ILE A 4 -6.301 -1.010 7.580 1.00 1.00 N ATOM 41 CA ILE A 4 -4.998 -0.364 7.659 1.00 1.00 C ATOM 42 C ILE A 4 -5.032 1.028 7.036 1.00 1.00 C ATOM 43 O ILE A 4 -5.892 1.324 6.208 1.00 1.00 O ATOM 44 CB ILE A 4 -3.913 -1.199 6.959 1.00 1.00 C ATOM 45 CG1 ILE A 4 -4.233 -1.346 5.470 1.00 1.00 C ATOM 46 CG2 ILE A 4 -3.789 -2.562 7.622 1.00 1.00 C ATOM 47 CD1 ILE A 4 -3.436 -0.418 4.584 1.00 1.00 C ATOM 0 H ILE A 4 -6.344 -1.789 6.923 1.00 1.00 H new ATOM 0 HA ILE A 4 -4.754 -0.279 8.718 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.957 -0.684 7.053 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -4.044 -2.376 5.167 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -5.296 -1.158 5.315 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -3.018 -3.143 7.117 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -3.519 -2.434 8.670 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.742 -3.087 7.555 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.716 -0.579 3.543 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.643 0.616 4.860 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -2.372 -0.620 4.709 1.00 1.00 H new ATOM 59 N PRO A 5 -4.083 1.902 7.417 1.00 1.00 N ATOM 60 CA PRO A 5 -4.007 3.263 6.880 1.00 1.00 C ATOM 61 C PRO A 5 -3.827 3.261 5.367 1.00 1.00 C ATOM 62 O PRO A 5 -2.716 3.086 4.865 1.00 1.00 O ATOM 63 CB PRO A 5 -2.774 3.862 7.566 1.00 1.00 C ATOM 64 CG PRO A 5 -2.521 2.998 8.750 1.00 1.00 C ATOM 65 CD PRO A 5 -3.013 1.630 8.391 1.00 1.00 C ATOM 0 HA PRO A 5 -4.920 3.829 7.068 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.916 3.869 6.894 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.954 4.895 7.865 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -1.459 2.976 8.995 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.043 3.380 9.628 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -2.221 1.018 7.959 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -3.389 1.096 9.263 1.00 1.00 H new ATOM 73 N LYS A 6 -4.926 3.444 4.643 1.00 1.00 N ATOM 74 CA LYS A 6 -4.898 3.451 3.183 1.00 1.00 C ATOM 75 C LYS A 6 -3.755 4.312 2.647 1.00 1.00 C ATOM 76 O LYS A 6 -3.532 5.430 3.111 1.00 1.00 O ATOM 77 CB LYS A 6 -6.235 3.957 2.630 1.00 1.00 C ATOM 78 CG LYS A 6 -6.864 3.016 1.616 1.00 1.00 C ATOM 79 CD LYS A 6 -7.608 3.783 0.532 1.00 1.00 C ATOM 80 CE LYS A 6 -9.023 4.130 0.967 1.00 1.00 C ATOM 81 NZ LYS A 6 -9.702 5.021 -0.008 1.00 1.00 N ATOM 0 H LYS A 6 -5.852 3.590 5.045 1.00 1.00 H new ATOM 0 HA LYS A 6 -4.733 2.426 2.851 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -6.929 4.104 3.457 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -6.082 4.931 2.165 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -6.089 2.399 1.161 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -7.553 2.340 2.123 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -7.065 4.697 0.294 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.642 3.186 -0.379 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -9.601 3.213 1.084 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -8.994 4.615 1.942 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -10.664 5.233 0.327 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -9.165 5.907 -0.102 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -9.754 4.548 -0.933 1.00 1.00 H new ATOM 95 N TRP A 7 -3.037 3.775 1.665 1.00 1.00 N ATOM 96 CA TRP A 7 -1.915 4.479 1.052 1.00 1.00 C ATOM 97 C TRP A 7 -0.795 4.709 2.057 1.00 1.00 C ATOM 98 O TRP A 7 -0.604 5.823 2.548 1.00 1.00 O ATOM 99 CB TRP A 7 -2.377 5.818 0.476 1.00 1.00 C ATOM 100 CG TRP A 7 -3.385 5.675 -0.623 1.00 1.00 C ATOM 101 CD1 TRP A 7 -4.103 4.558 -0.945 1.00 1.00 C ATOM 102 CD2 TRP A 7 -3.787 6.689 -1.553 1.00 1.00 C ATOM 103 NE1 TRP A 7 -4.925 4.817 -2.014 1.00 1.00 N ATOM 104 CE2 TRP A 7 -4.749 6.117 -2.405 1.00 1.00 C ATOM 105 CE3 TRP A 7 -3.424 8.026 -1.744 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -5.353 6.837 -3.433 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -4.026 8.737 -2.764 1.00 1.00 C ATOM 108 CH2 TRP A 7 -4.982 8.141 -3.597 1.00 1.00 C ATOM 0 H TRP A 7 -3.214 2.849 1.275 1.00 1.00 H new ATOM 0 HA TRP A 7 -1.531 3.855 0.245 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -2.806 6.421 1.276 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -1.511 6.361 0.097 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -4.034 3.609 -0.433 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -5.563 4.149 -2.447 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -2.688 8.493 -1.107 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -6.089 6.380 -4.078 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -3.755 9.770 -2.922 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -5.435 8.725 -4.385 1.00 1.00 H new ATOM 119 N LYS A 8 -0.051 3.650 2.355 1.00 1.00 N ATOM 120 CA LYS A 8 1.059 3.737 3.295 1.00 1.00 C ATOM 121 C LYS A 8 2.070 2.621 3.038 1.00 1.00 C ATOM 122 O LYS A 8 1.846 1.748 2.203 1.00 1.00 O ATOM 123 CB LYS A 8 0.532 3.708 4.744 1.00 1.00 C ATOM 124 CG LYS A 8 0.898 2.463 5.543 1.00 1.00 C ATOM 125 CD LYS A 8 0.298 1.206 4.935 1.00 1.00 C ATOM 126 CE LYS A 8 -0.069 0.191 6.007 1.00 1.00 C ATOM 127 NZ LYS A 8 1.003 0.054 7.029 1.00 1.00 N ATOM 0 H LYS A 8 -0.197 2.721 1.959 1.00 1.00 H new ATOM 0 HA LYS A 8 1.576 4.685 3.147 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.914 4.583 5.270 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -0.554 3.799 4.721 1.00 1.00 H new ATOM 0 HG2 LYS A 8 1.983 2.364 5.586 1.00 1.00 H new ATOM 0 HG3 LYS A 8 0.547 2.574 6.569 1.00 1.00 H new ATOM 0 HD2 LYS A 8 -0.590 1.467 4.359 1.00 1.00 H new ATOM 0 HD3 LYS A 8 1.009 0.761 4.239 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.997 0.494 6.492 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -0.254 -0.777 5.542 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 0.890 -0.849 7.532 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 1.932 0.077 6.563 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 0.937 0.839 7.708 1.00 1.00 H new ATOM 141 N GLY A 9 3.186 2.661 3.761 1.00 1.00 N ATOM 142 CA GLY A 9 4.217 1.651 3.596 1.00 1.00 C ATOM 143 C GLY A 9 3.693 0.242 3.781 1.00 1.00 C ATOM 144 O GLY A 9 2.987 -0.043 4.748 1.00 1.00 O ATOM 0 H GLY A 9 3.395 3.375 4.459 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.654 1.744 2.602 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.016 1.834 4.314 1.00 1.00 H new ATOM 148 N CYS A 10 4.040 -0.631 2.852 1.00 1.00 N ATOM 149 CA CYS A 10 3.601 -2.021 2.909 1.00 1.00 C ATOM 150 C CYS A 10 4.688 -2.920 3.491 1.00 1.00 C ATOM 151 O CYS A 10 4.708 -4.126 3.237 1.00 1.00 O ATOM 152 CB CYS A 10 3.212 -2.510 1.518 1.00 1.00 C ATOM 153 SG CYS A 10 1.727 -3.565 1.490 1.00 1.00 S ATOM 0 H CYS A 10 4.625 -0.405 2.047 1.00 1.00 H new ATOM 0 HA CYS A 10 2.731 -2.070 3.563 1.00 1.00 H new ATOM 0 HB2 CYS A 10 3.043 -1.646 0.875 1.00 1.00 H new ATOM 0 HB3 CYS A 10 4.048 -3.066 1.093 1.00 1.00 H new ATOM 158 N VAL A 11 5.590 -2.333 4.271 1.00 1.00 N ATOM 159 CA VAL A 11 6.675 -3.090 4.883 1.00 1.00 C ATOM 160 C VAL A 11 6.168 -3.915 6.062 1.00 1.00 C ATOM 161 O VAL A 11 6.355 -3.545 7.219 1.00 1.00 O ATOM 162 CB VAL A 11 7.802 -2.161 5.369 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.012 -2.973 5.804 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.180 -1.164 4.284 1.00 1.00 C ATOM 0 H VAL A 11 5.591 -1.338 4.494 1.00 1.00 H new ATOM 0 HA VAL A 11 7.070 -3.757 4.117 1.00 1.00 H new ATOM 0 HB VAL A 11 7.440 -1.601 6.231 1.00 1.00 H new ATOM 0 HG11 VAL A 11 9.799 -2.300 6.144 1.00 1.00 H new ATOM 0 HG12 VAL A 11 8.729 -3.641 6.618 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.377 -3.561 4.962 1.00 1.00 H new ATOM 0 HG21 VAL A 11 8.978 -0.516 4.647 1.00 1.00 H new ATOM 0 HG22 VAL A 11 8.523 -1.701 3.400 1.00 1.00 H new ATOM 0 HG23 VAL A 11 7.311 -0.559 4.027 1.00 1.00 H new ATOM 174 N ASN A 12 5.521 -5.037 5.755 1.00 1.00 N ATOM 175 CA ASN A 12 4.988 -5.917 6.790 1.00 1.00 C ATOM 176 C ASN A 12 4.364 -7.163 6.176 1.00 1.00 C ATOM 177 O ASN A 12 3.144 -7.266 6.059 1.00 1.00 O ATOM 178 CB ASN A 12 3.951 -5.174 7.634 1.00 1.00 C ATOM 179 CG ASN A 12 3.978 -5.603 9.089 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.724 -6.504 9.470 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.158 -4.957 9.911 1.00 1.00 N ATOM 0 H ASN A 12 5.354 -5.357 4.801 1.00 1.00 H new ATOM 0 HA ASN A 12 5.814 -6.226 7.431 1.00 1.00 H new ATOM 0 HB2 ASN A 12 4.135 -4.102 7.570 1.00 1.00 H new ATOM 0 HB3 ASN A 12 2.957 -5.352 7.224 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.130 -5.202 10.901 1.00 1.00 H new ATOM 0 HD22 ASN A 12 2.556 -4.216 9.552 1.00 1.00 H new ATOM 188 N ARG A 13 5.211 -8.115 5.788 1.00 1.00 N ATOM 189 CA ARG A 13 4.749 -9.364 5.186 1.00 1.00 C ATOM 190 C ARG A 13 4.263 -9.154 3.750 1.00 1.00 C ATOM 191 O ARG A 13 3.755 -10.083 3.122 1.00 1.00 O ATOM 192 CB ARG A 13 3.629 -9.983 6.029 1.00 1.00 C ATOM 193 CG ARG A 13 3.898 -9.944 7.527 1.00 1.00 C ATOM 194 CD ARG A 13 5.267 -10.502 7.864 1.00 1.00 C ATOM 195 NE ARG A 13 5.342 -11.002 9.195 1.00 1.00 N ATOM 196 CZ ARG A 13 5.922 -10.375 10.188 1.00 1.00 C ATOM 197 NH1 ARG A 13 6.298 -9.105 10.093 1.00 1.00 N ATOM 198 NH2 ARG A 13 6.108 -11.049 11.277 1.00 1.00 N ATOM 0 H ARG A 13 6.224 -8.044 5.880 1.00 1.00 H new ATOM 0 HA ARG A 13 5.599 -10.046 5.158 1.00 1.00 H new ATOM 0 HB2 ARG A 13 2.697 -9.456 5.822 1.00 1.00 H new ATOM 0 HB3 ARG A 13 3.485 -11.019 5.721 1.00 1.00 H new ATOM 0 HG2 ARG A 13 3.826 -8.916 7.883 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.132 -10.517 8.050 1.00 1.00 H new ATOM 0 HD2 ARG A 13 5.511 -11.302 7.165 1.00 1.00 H new ATOM 0 HD3 ARG A 13 6.016 -9.722 7.730 1.00 1.00 H new ATOM 0 HE ARG A 13 4.916 -11.908 9.388 1.00 1.00 H new ATOM 0 HH11 ARG A 13 6.137 -8.589 9.228 1.00 1.00 H new ATOM 0 HH12 ARG A 13 6.747 -8.646 10.885 1.00 1.00 H new ATOM 0 HH21 ARG A 13 5.807 -12.022 11.332 1.00 1.00 H new ATOM 0 HH22 ARG A 13 6.556 -10.607 12.080 1.00 1.00 H new ATOM 212 N HIS A 14 4.428 -7.938 3.234 1.00 1.00 N ATOM 213 CA HIS A 14 4.012 -7.618 1.868 1.00 1.00 C ATOM 214 C HIS A 14 2.600 -8.132 1.580 1.00 1.00 C ATOM 215 O HIS A 14 2.298 -8.541 0.459 1.00 1.00 O ATOM 216 CB HIS A 14 5.005 -8.211 0.864 1.00 1.00 C ATOM 217 CG HIS A 14 5.804 -7.177 0.134 1.00 1.00 C ATOM 218 ND1 HIS A 14 6.056 -5.919 0.643 1.00 1.00 N ATOM 219 CD2 HIS A 14 6.414 -7.221 -1.068 1.00 1.00 C ATOM 220 CE1 HIS A 14 6.781 -5.233 -0.216 1.00 1.00 C ATOM 221 NE2 HIS A 14 7.014 -6.001 -1.266 1.00 1.00 N ATOM 0 H HIS A 14 4.847 -7.157 3.740 1.00 1.00 H new ATOM 0 HA HIS A 14 4.001 -6.533 1.765 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.686 -8.880 1.390 1.00 1.00 H new ATOM 0 HB3 HIS A 14 4.460 -8.816 0.140 1.00 1.00 H new ATOM 0 HD2 HIS A 14 6.428 -8.060 -1.749 1.00 1.00 H new ATOM 0 HE1 HIS A 14 7.126 -4.218 -0.085 1.00 1.00 H new ATOM 0 HE2 HIS A 14 7.552 -5.732 -2.090 1.00 1.00 H new ATOM 230 N GLY A 15 1.740 -8.106 2.593 1.00 1.00 N ATOM 231 CA GLY A 15 0.378 -8.571 2.412 1.00 1.00 C ATOM 232 C GLY A 15 -0.449 -8.477 3.680 1.00 1.00 C ATOM 233 O GLY A 15 -1.293 -9.329 3.939 1.00 1.00 O ATOM 0 H GLY A 15 1.961 -7.773 3.531 1.00 1.00 H new ATOM 0 HA2 GLY A 15 -0.100 -7.984 1.628 1.00 1.00 H new ATOM 0 HA3 GLY A 15 0.395 -9.606 2.071 1.00 1.00 H new ATOM 237 N ASP A 16 -0.206 -7.437 4.467 1.00 1.00 N ATOM 238 CA ASP A 16 -0.938 -7.234 5.710 1.00 1.00 C ATOM 239 C ASP A 16 -1.994 -6.146 5.549 1.00 1.00 C ATOM 240 O ASP A 16 -2.530 -5.638 6.535 1.00 1.00 O ATOM 241 CB ASP A 16 0.023 -6.861 6.839 1.00 1.00 C ATOM 242 CG ASP A 16 0.048 -7.900 7.945 1.00 1.00 C ATOM 243 OD1 ASP A 16 -1.021 -8.169 8.533 1.00 1.00 O ATOM 244 OD2 ASP A 16 1.137 -8.446 8.223 1.00 1.00 O ATOM 0 H ASP A 16 0.492 -6.721 4.267 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.439 -8.169 5.962 1.00 1.00 H new ATOM 0 HB2 ASP A 16 1.028 -6.742 6.433 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -0.268 -5.897 7.256 1.00 1.00 H new ATOM 249 N CYS A 17 -2.292 -5.788 4.301 1.00 1.00 N ATOM 250 CA CYS A 17 -3.286 -4.761 4.019 1.00 1.00 C ATOM 251 C CYS A 17 -4.694 -5.255 4.349 1.00 1.00 C ATOM 252 O CYS A 17 -4.905 -6.443 4.581 1.00 1.00 O ATOM 253 CB CYS A 17 -3.198 -4.325 2.553 1.00 1.00 C ATOM 254 SG CYS A 17 -2.790 -2.562 2.329 1.00 1.00 S ATOM 0 H CYS A 17 -1.859 -6.195 3.472 1.00 1.00 H new ATOM 0 HA CYS A 17 -3.076 -3.900 4.653 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.443 -4.929 2.049 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -4.150 -4.532 2.065 1.00 1.00 H new ATOM 259 N CYS A 18 -5.653 -4.328 4.376 1.00 1.00 N ATOM 260 CA CYS A 18 -7.038 -4.672 4.689 1.00 1.00 C ATOM 261 C CYS A 18 -7.663 -5.536 3.589 1.00 1.00 C ATOM 262 O CYS A 18 -7.464 -6.752 3.562 1.00 1.00 O ATOM 263 CB CYS A 18 -7.854 -3.400 4.909 1.00 1.00 C ATOM 264 SG CYS A 18 -9.624 -3.688 5.254 1.00 1.00 S ATOM 0 H CYS A 18 -5.496 -3.338 4.186 1.00 1.00 H new ATOM 0 HA CYS A 18 -7.045 -5.260 5.607 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -7.420 -2.844 5.740 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.767 -2.770 4.024 1.00 1.00 H new ATOM 269 N GLU A 19 -8.421 -4.913 2.684 1.00 1.00 N ATOM 270 CA GLU A 19 -9.068 -5.635 1.596 1.00 1.00 C ATOM 271 C GLU A 19 -8.027 -6.308 0.702 1.00 1.00 C ATOM 272 O GLU A 19 -6.920 -6.607 1.147 1.00 1.00 O ATOM 273 CB GLU A 19 -9.937 -4.673 0.776 1.00 1.00 C ATOM 274 CG GLU A 19 -10.808 -3.762 1.627 1.00 1.00 C ATOM 275 CD GLU A 19 -10.671 -2.301 1.249 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.247 -1.898 0.216 1.00 1.00 O ATOM 277 OE2 GLU A 19 -9.985 -1.560 1.983 1.00 1.00 O ATOM 0 H GLU A 19 -8.600 -3.909 2.687 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.704 -6.412 2.021 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.291 -4.060 0.147 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.575 -5.252 0.109 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -11.850 -4.063 1.524 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -10.542 -3.888 2.676 1.00 1.00 H new ATOM 284 N GLY A 20 -8.389 -6.552 -0.555 1.00 1.00 N ATOM 285 CA GLY A 20 -7.475 -7.192 -1.473 1.00 1.00 C ATOM 286 C GLY A 20 -6.435 -6.244 -2.043 1.00 1.00 C ATOM 287 O GLY A 20 -6.031 -6.382 -3.199 1.00 1.00 O ATOM 0 H GLY A 20 -9.299 -6.316 -0.950 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.969 -8.010 -0.960 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.043 -7.633 -2.292 1.00 1.00 H new ATOM 291 N LEU A 21 -5.995 -5.281 -1.240 1.00 1.00 N ATOM 292 CA LEU A 21 -5.003 -4.324 -1.666 1.00 1.00 C ATOM 293 C LEU A 21 -3.643 -4.995 -1.830 1.00 1.00 C ATOM 294 O LEU A 21 -3.338 -5.974 -1.149 1.00 1.00 O ATOM 295 CB LEU A 21 -4.913 -3.197 -0.651 1.00 1.00 C ATOM 296 CG LEU A 21 -6.230 -2.823 0.032 1.00 1.00 C ATOM 297 CD1 LEU A 21 -6.243 -3.314 1.471 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.455 -1.319 -0.014 1.00 1.00 C ATOM 0 H LEU A 21 -6.319 -5.149 -0.282 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.300 -3.916 -2.632 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -4.192 -3.479 0.117 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.518 -2.312 -1.150 1.00 1.00 H new ATOM 0 HG LEU A 21 -7.042 -3.308 -0.509 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -7.187 -3.039 1.941 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -6.132 -4.398 1.486 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -5.419 -2.857 2.019 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.397 -1.077 0.478 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.637 -0.813 0.499 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.492 -0.988 -1.052 1.00 1.00 H new ATOM 310 N GLU A 22 -2.831 -4.471 -2.742 1.00 1.00 N ATOM 311 CA GLU A 22 -1.509 -5.029 -2.997 1.00 1.00 C ATOM 312 C GLU A 22 -0.431 -3.959 -2.885 1.00 1.00 C ATOM 313 O GLU A 22 -0.641 -2.805 -3.256 1.00 1.00 O ATOM 314 CB GLU A 22 -1.464 -5.668 -4.388 1.00 1.00 C ATOM 315 CG GLU A 22 -2.332 -4.964 -5.417 1.00 1.00 C ATOM 316 CD GLU A 22 -2.427 -5.731 -6.723 1.00 1.00 C ATOM 317 OE1 GLU A 22 -1.597 -6.637 -6.941 1.00 1.00 O ATOM 318 OE2 GLU A 22 -3.333 -5.423 -7.527 1.00 1.00 O ATOM 0 H GLU A 22 -3.065 -3.661 -3.316 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.315 -5.792 -2.243 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.433 -5.675 -4.741 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.781 -6.708 -4.310 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -3.333 -4.824 -5.008 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.926 -3.971 -5.612 1.00 1.00 H new ATOM 325 N CYS A 23 0.724 -4.355 -2.374 1.00 1.00 N ATOM 326 CA CYS A 23 1.840 -3.442 -2.210 1.00 1.00 C ATOM 327 C CYS A 23 2.485 -3.127 -3.558 1.00 1.00 C ATOM 328 O CYS A 23 2.895 -4.031 -4.286 1.00 1.00 O ATOM 329 CB CYS A 23 2.876 -4.058 -1.268 1.00 1.00 C ATOM 330 SG CYS A 23 2.171 -4.996 0.122 1.00 1.00 S ATOM 0 H CYS A 23 0.912 -5.309 -2.065 1.00 1.00 H new ATOM 0 HA CYS A 23 1.467 -2.511 -1.782 1.00 1.00 H new ATOM 0 HB2 CYS A 23 3.524 -4.719 -1.844 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.505 -3.262 -0.870 1.00 1.00 H new ATOM 335 N TRP A 24 2.573 -1.843 -3.884 1.00 1.00 N ATOM 336 CA TRP A 24 3.169 -1.412 -5.143 1.00 1.00 C ATOM 337 C TRP A 24 4.460 -0.638 -4.897 1.00 1.00 C ATOM 338 O TRP A 24 4.467 0.365 -4.190 1.00 1.00 O ATOM 339 CB TRP A 24 2.184 -0.545 -5.930 1.00 1.00 C ATOM 340 CG TRP A 24 1.198 -1.342 -6.733 1.00 1.00 C ATOM 341 CD1 TRP A 24 0.980 -2.689 -6.667 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.297 -0.835 -7.725 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.000 -3.052 -7.557 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.432 -1.933 -8.218 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.035 0.431 -8.242 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.406 -1.794 -9.201 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.925 0.568 -9.220 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.638 -0.536 -9.689 1.00 1.00 C ATOM 0 H TRP A 24 2.239 -1.081 -3.293 1.00 1.00 H new ATOM 0 HA TRP A 24 3.405 -2.302 -5.727 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.642 0.097 -5.236 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.742 0.109 -6.600 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.502 -3.369 -6.010 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.349 -3.999 -7.702 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.577 1.293 -7.881 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.959 -2.647 -9.566 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.129 1.546 -9.631 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.388 -0.395 -10.453 1.00 1.00 H new ATOM 359 N LYS A 25 5.552 -1.112 -5.487 1.00 1.00 N ATOM 360 CA LYS A 25 6.851 -0.465 -5.331 1.00 1.00 C ATOM 361 C LYS A 25 6.793 0.986 -5.784 1.00 1.00 C ATOM 362 O LYS A 25 6.002 1.347 -6.655 1.00 1.00 O ATOM 363 CB LYS A 25 7.919 -1.215 -6.129 1.00 1.00 C ATOM 364 CG LYS A 25 7.603 -1.331 -7.610 1.00 1.00 C ATOM 365 CD LYS A 25 8.517 -2.334 -8.296 1.00 1.00 C ATOM 366 CE LYS A 25 7.824 -3.671 -8.503 1.00 1.00 C ATOM 367 NZ LYS A 25 6.887 -3.642 -9.659 1.00 1.00 N ATOM 0 H LYS A 25 5.564 -1.943 -6.078 1.00 1.00 H new ATOM 0 HA LYS A 25 7.114 -0.488 -4.273 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.875 -0.705 -6.009 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.037 -2.215 -5.712 1.00 1.00 H new ATOM 0 HG2 LYS A 25 6.564 -1.635 -7.739 1.00 1.00 H new ATOM 0 HG3 LYS A 25 7.710 -0.355 -8.084 1.00 1.00 H new ATOM 0 HD2 LYS A 25 8.837 -1.936 -9.259 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.416 -2.478 -7.696 1.00 1.00 H new ATOM 0 HE2 LYS A 25 8.573 -4.446 -8.663 1.00 1.00 H new ATOM 0 HE3 LYS A 25 7.276 -3.939 -7.599 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 6.436 -4.573 -9.764 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 6.156 -2.920 -9.496 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 7.413 -3.412 -10.526 1.00 1.00 H new ATOM 381 N ARG A 26 7.636 1.819 -5.181 1.00 1.00 N ATOM 382 CA ARG A 26 7.687 3.233 -5.514 1.00 1.00 C ATOM 383 C ARG A 26 9.131 3.687 -5.708 1.00 1.00 C ATOM 384 O ARG A 26 10.030 3.256 -4.986 1.00 1.00 O ATOM 385 CB ARG A 26 7.020 4.062 -4.416 1.00 1.00 C ATOM 386 CG ARG A 26 6.199 5.225 -4.946 1.00 1.00 C ATOM 387 CD ARG A 26 6.392 6.476 -4.102 1.00 1.00 C ATOM 388 NE ARG A 26 5.712 7.635 -4.676 1.00 1.00 N ATOM 389 CZ ARG A 26 6.197 8.355 -5.684 1.00 1.00 C ATOM 390 NH1 ARG A 26 7.362 8.039 -6.236 1.00 1.00 N ATOM 391 NH2 ARG A 26 5.513 9.392 -6.147 1.00 1.00 N ATOM 0 H ARG A 26 8.295 1.534 -4.456 1.00 1.00 H new ATOM 0 HA ARG A 26 7.146 3.385 -6.448 1.00 1.00 H new ATOM 0 HB2 ARG A 26 6.375 3.413 -3.823 1.00 1.00 H new ATOM 0 HB3 ARG A 26 7.788 4.446 -3.745 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.485 5.433 -5.977 1.00 1.00 H new ATOM 0 HG3 ARG A 26 5.144 4.952 -4.957 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.014 6.296 -3.096 1.00 1.00 H new ATOM 0 HD3 ARG A 26 7.457 6.690 -4.009 1.00 1.00 H new ATOM 0 HE ARG A 26 4.812 7.908 -4.280 1.00 1.00 H new ATOM 0 HH11 ARG A 26 7.891 7.240 -5.888 1.00 1.00 H new ATOM 0 HH12 ARG A 26 7.728 8.595 -7.009 1.00 1.00 H new ATOM 0 HH21 ARG A 26 4.615 9.638 -5.730 1.00 1.00 H new ATOM 0 HH22 ARG A 26 5.885 9.944 -6.920 1.00 1.00 H new ATOM 405 N ARG A 27 9.337 4.556 -6.686 1.00 1.00 N ATOM 406 CA ARG A 27 10.672 5.073 -6.984 1.00 1.00 C ATOM 407 C ARG A 27 11.324 5.665 -5.737 1.00 1.00 C ATOM 408 O ARG A 27 12.513 5.466 -5.493 1.00 1.00 O ATOM 409 CB ARG A 27 10.597 6.132 -8.085 1.00 1.00 C ATOM 410 CG ARG A 27 11.647 5.953 -9.171 1.00 1.00 C ATOM 411 CD ARG A 27 11.036 5.408 -10.453 1.00 1.00 C ATOM 412 NE ARG A 27 11.846 5.730 -11.625 1.00 1.00 N ATOM 413 CZ ARG A 27 11.929 6.948 -12.157 1.00 1.00 C ATOM 414 NH1 ARG A 27 11.249 7.959 -11.627 1.00 1.00 N ATOM 415 NH2 ARG A 27 12.692 7.157 -13.221 1.00 1.00 N ATOM 0 H ARG A 27 8.599 4.920 -7.289 1.00 1.00 H new ATOM 0 HA ARG A 27 11.285 4.240 -7.329 1.00 1.00 H new ATOM 0 HB2 ARG A 27 9.607 6.103 -8.540 1.00 1.00 H new ATOM 0 HB3 ARG A 27 10.713 7.119 -7.637 1.00 1.00 H new ATOM 0 HG2 ARG A 27 12.128 6.910 -9.374 1.00 1.00 H new ATOM 0 HG3 ARG A 27 12.423 5.274 -8.819 1.00 1.00 H new ATOM 0 HD2 ARG A 27 10.929 4.326 -10.372 1.00 1.00 H new ATOM 0 HD3 ARG A 27 10.034 5.819 -10.580 1.00 1.00 H new ATOM 0 HE ARG A 27 12.379 4.978 -12.061 1.00 1.00 H new ATOM 0 HH11 ARG A 27 10.660 7.804 -10.809 1.00 1.00 H new ATOM 0 HH12 ARG A 27 11.316 8.890 -12.038 1.00 1.00 H new ATOM 0 HH21 ARG A 27 13.216 6.385 -13.633 1.00 1.00 H new ATOM 0 HH22 ARG A 27 12.755 8.090 -13.628 1.00 1.00 H new ATOM 429 N ARG A 28 10.537 6.394 -4.951 1.00 1.00 N ATOM 430 CA ARG A 28 11.041 7.015 -3.731 1.00 1.00 C ATOM 431 C ARG A 28 11.077 6.007 -2.585 1.00 1.00 C ATOM 432 O ARG A 28 12.121 5.430 -2.287 1.00 1.00 O ATOM 433 CB ARG A 28 10.180 8.221 -3.352 1.00 1.00 C ATOM 434 CG ARG A 28 10.729 9.545 -3.865 1.00 1.00 C ATOM 435 CD ARG A 28 11.868 10.053 -2.995 1.00 1.00 C ATOM 436 NE ARG A 28 12.111 11.477 -3.194 1.00 1.00 N ATOM 437 CZ ARG A 28 12.857 12.225 -2.382 1.00 1.00 C ATOM 438 NH1 ARG A 28 13.428 11.689 -1.311 1.00 1.00 N ATOM 439 NH2 ARG A 28 13.031 13.513 -2.642 1.00 1.00 N ATOM 0 H ARG A 28 9.549 6.569 -5.137 1.00 1.00 H new ATOM 0 HA ARG A 28 12.059 7.357 -3.918 1.00 1.00 H new ATOM 0 HB2 ARG A 28 9.174 8.077 -3.746 1.00 1.00 H new ATOM 0 HB3 ARG A 28 10.094 8.269 -2.266 1.00 1.00 H new ATOM 0 HG2 ARG A 28 11.080 9.422 -4.890 1.00 1.00 H new ATOM 0 HG3 ARG A 28 9.930 10.286 -3.889 1.00 1.00 H new ATOM 0 HD2 ARG A 28 11.634 9.868 -1.947 1.00 1.00 H new ATOM 0 HD3 ARG A 28 12.776 9.494 -3.223 1.00 1.00 H new ATOM 0 HE ARG A 28 11.684 11.928 -4.003 1.00 1.00 H new ATOM 0 HH11 ARG A 28 13.297 10.699 -1.105 1.00 1.00 H new ATOM 0 HH12 ARG A 28 13.998 12.267 -0.694 1.00 1.00 H new ATOM 0 HH21 ARG A 28 12.594 13.931 -3.463 1.00 1.00 H new ATOM 0 HH22 ARG A 28 13.602 14.086 -2.021 1.00 1.00 H new ATOM 453 N SER A 29 9.929 5.802 -1.942 1.00 1.00 N ATOM 454 CA SER A 29 9.835 4.866 -0.831 1.00 1.00 C ATOM 455 C SER A 29 9.975 3.428 -1.322 1.00 1.00 C ATOM 456 O SER A 29 10.143 3.183 -2.515 1.00 1.00 O ATOM 457 CB SER A 29 8.504 5.041 -0.099 1.00 1.00 C ATOM 458 OG SER A 29 8.020 6.367 -0.232 1.00 1.00 O ATOM 0 H SER A 29 9.054 6.272 -2.173 1.00 1.00 H new ATOM 0 HA SER A 29 10.650 5.077 -0.139 1.00 1.00 H new ATOM 0 HB2 SER A 29 7.771 4.341 -0.499 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.631 4.801 0.957 1.00 1.00 H new ATOM 0 HG SER A 29 7.167 6.453 0.243 1.00 1.00 H new ATOM 464 N PHE A 30 9.902 2.480 -0.395 1.00 1.00 N ATOM 465 CA PHE A 30 10.019 1.066 -0.739 1.00 1.00 C ATOM 466 C PHE A 30 8.789 0.600 -1.510 1.00 1.00 C ATOM 467 O PHE A 30 8.808 0.521 -2.739 1.00 1.00 O ATOM 468 CB PHE A 30 10.224 0.197 0.512 1.00 1.00 C ATOM 469 CG PHE A 30 10.179 0.947 1.811 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.331 1.502 2.345 1.00 1.00 C ATOM 471 CD2 PHE A 30 8.986 1.090 2.503 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.293 2.190 3.542 1.00 1.00 C ATOM 473 CE2 PHE A 30 8.943 1.777 3.702 1.00 1.00 C ATOM 474 CZ PHE A 30 10.099 2.330 4.220 1.00 1.00 C ATOM 0 H PHE A 30 9.763 2.663 0.599 1.00 1.00 H new ATOM 0 HA PHE A 30 10.898 0.952 -1.373 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.458 -0.578 0.529 1.00 1.00 H new ATOM 0 HB3 PHE A 30 11.187 -0.308 0.433 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.269 1.395 1.820 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.081 0.660 2.101 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.198 2.618 3.947 1.00 1.00 H new ATOM 0 HE2 PHE A 30 8.008 1.881 4.233 1.00 1.00 H new ATOM 0 HZ PHE A 30 10.068 2.871 5.154 1.00 1.00 H new ATOM 484 N GLU A 31 7.718 0.297 -0.784 1.00 1.00 N ATOM 485 CA GLU A 31 6.476 -0.154 -1.401 1.00 1.00 C ATOM 486 C GLU A 31 5.271 0.447 -0.690 1.00 1.00 C ATOM 487 O GLU A 31 5.252 0.562 0.533 1.00 1.00 O ATOM 488 CB GLU A 31 6.386 -1.678 -1.367 1.00 1.00 C ATOM 489 CG GLU A 31 7.590 -2.379 -1.961 1.00 1.00 C ATOM 490 CD GLU A 31 8.810 -2.325 -1.061 1.00 1.00 C ATOM 491 OE1 GLU A 31 8.673 -2.620 0.144 1.00 1.00 O ATOM 492 OE2 GLU A 31 9.903 -1.985 -1.562 1.00 1.00 O ATOM 0 H GLU A 31 7.685 0.356 0.234 1.00 1.00 H new ATOM 0 HA GLU A 31 6.474 0.180 -2.438 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.263 -2.002 -0.333 1.00 1.00 H new ATOM 0 HB3 GLU A 31 5.493 -1.991 -1.907 1.00 1.00 H new ATOM 0 HG2 GLU A 31 7.337 -3.421 -2.158 1.00 1.00 H new ATOM 0 HG3 GLU A 31 7.833 -1.923 -2.921 1.00 1.00 H new ATOM 499 N VAL A 32 4.264 0.836 -1.466 1.00 1.00 N ATOM 500 CA VAL A 32 3.053 1.432 -0.906 1.00 1.00 C ATOM 501 C VAL A 32 1.813 0.647 -1.313 1.00 1.00 C ATOM 502 O VAL A 32 1.604 0.364 -2.493 1.00 1.00 O ATOM 503 CB VAL A 32 2.881 2.894 -1.349 1.00 1.00 C ATOM 504 CG1 VAL A 32 2.044 3.664 -0.338 1.00 1.00 C ATOM 505 CG2 VAL A 32 4.231 3.569 -1.554 1.00 1.00 C ATOM 0 H VAL A 32 4.261 0.750 -2.482 1.00 1.00 H new ATOM 0 HA VAL A 32 3.165 1.400 0.178 1.00 1.00 H new ATOM 0 HB VAL A 32 2.357 2.896 -2.305 1.00 1.00 H new ATOM 0 HG11 VAL A 32 1.933 4.697 -0.669 1.00 1.00 H new ATOM 0 HG12 VAL A 32 1.060 3.202 -0.253 1.00 1.00 H new ATOM 0 HG13 VAL A 32 2.538 3.645 0.633 1.00 1.00 H new ATOM 0 HG21 VAL A 32 4.078 4.602 -1.867 1.00 1.00 H new ATOM 0 HG22 VAL A 32 4.792 3.552 -0.619 1.00 1.00 H new ATOM 0 HG23 VAL A 32 4.791 3.036 -2.323 1.00 1.00 H new ATOM 515 N CYS A 33 0.991 0.294 -0.330 1.00 1.00 N ATOM 516 CA CYS A 33 -0.231 -0.449 -0.584 1.00 1.00 C ATOM 517 C CYS A 33 -1.180 0.340 -1.465 1.00 1.00 C ATOM 518 O CYS A 33 -1.206 1.569 -1.423 1.00 1.00 O ATOM 519 CB CYS A 33 -0.910 -0.810 0.723 1.00 1.00 C ATOM 520 SG CYS A 33 -1.392 -2.564 0.856 1.00 1.00 S ATOM 0 H CYS A 33 1.153 0.513 0.653 1.00 1.00 H new ATOM 0 HA CYS A 33 0.037 -1.365 -1.110 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.240 -0.566 1.547 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.799 -0.191 0.841 1.00 1.00 H new ATOM 525 N VAL A 34 -1.972 -0.365 -2.258 1.00 1.00 N ATOM 526 CA VAL A 34 -2.936 0.263 -3.150 1.00 1.00 C ATOM 527 C VAL A 34 -4.179 -0.604 -3.324 1.00 1.00 C ATOM 528 O VAL A 34 -4.076 -1.763 -3.721 1.00 1.00 O ATOM 529 CB VAL A 34 -2.317 0.546 -4.535 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.886 -0.743 -5.209 1.00 1.00 C ATOM 531 CG2 VAL A 34 -3.294 1.315 -5.411 1.00 1.00 C ATOM 0 H VAL A 34 -1.966 -1.384 -2.302 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.224 1.208 -2.688 1.00 1.00 H new ATOM 0 HB VAL A 34 -1.430 1.162 -4.392 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.453 -0.517 -6.183 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.144 -1.247 -4.590 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -2.751 -1.393 -5.339 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -2.839 1.505 -6.383 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -4.203 0.728 -5.544 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -3.541 2.264 -4.934 1.00 1.00 H new ATOM 541 N PRO A 35 -5.374 -0.060 -3.025 1.00 1.00 N ATOM 542 CA PRO A 35 -6.634 -0.802 -3.149 1.00 1.00 C ATOM 543 C PRO A 35 -6.887 -1.295 -4.567 1.00 1.00 C ATOM 544 O PRO A 35 -6.644 -0.580 -5.539 1.00 1.00 O ATOM 545 CB PRO A 35 -7.693 0.227 -2.750 1.00 1.00 C ATOM 546 CG PRO A 35 -7.028 1.538 -2.943 1.00 1.00 C ATOM 547 CD PRO A 35 -5.613 1.299 -2.540 1.00 1.00 C ATOM 0 HA PRO A 35 -6.634 -1.701 -2.533 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.585 0.139 -3.370 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.009 0.091 -1.716 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.095 1.869 -3.979 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.490 2.312 -2.330 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.933 2.019 -2.996 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.480 1.375 -1.461 1.00 1.00 H new ATOM 555 N LYS A 36 -7.375 -2.525 -4.676 1.00 1.00 N ATOM 556 CA LYS A 36 -7.666 -3.121 -5.973 1.00 1.00 C ATOM 557 C LYS A 36 -8.810 -2.385 -6.666 1.00 1.00 C ATOM 558 O LYS A 36 -8.871 -2.327 -7.894 1.00 1.00 O ATOM 559 CB LYS A 36 -8.013 -4.600 -5.809 1.00 1.00 C ATOM 560 CG LYS A 36 -7.300 -5.505 -6.798 1.00 1.00 C ATOM 561 CD LYS A 36 -8.126 -6.739 -7.120 1.00 1.00 C ATOM 562 CE LYS A 36 -9.110 -6.473 -8.249 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.506 -6.334 -7.747 1.00 1.00 N ATOM 0 H LYS A 36 -7.578 -3.130 -3.880 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.776 -3.033 -6.596 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.761 -4.913 -4.796 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -9.089 -4.727 -5.924 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -7.096 -4.953 -7.716 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -6.337 -5.808 -6.387 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -7.464 -7.559 -7.399 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.669 -7.057 -6.230 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -8.821 -5.563 -8.776 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -9.063 -7.288 -8.971 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -11.170 -6.408 -8.544 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.704 -7.088 -7.059 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -10.619 -5.408 -7.287 1.00 1.00 H new ATOM 577 N THR A 37 -9.721 -1.830 -5.870 1.00 1.00 N ATOM 578 CA THR A 37 -10.865 -1.102 -6.407 1.00 1.00 C ATOM 579 C THR A 37 -10.421 0.193 -7.080 1.00 1.00 C ATOM 580 O THR A 37 -9.431 0.796 -6.674 1.00 1.00 O ATOM 581 CB THR A 37 -11.868 -0.791 -5.294 1.00 1.00 C ATOM 582 OG1 THR A 37 -12.094 -1.934 -4.487 1.00 1.00 O ATOM 583 CG2 THR A 37 -13.210 -0.321 -5.812 1.00 1.00 C ATOM 0 H THR A 37 -9.688 -1.871 -4.851 1.00 1.00 H new ATOM 0 HA THR A 37 -11.345 -1.734 -7.155 1.00 1.00 H new ATOM 0 HB THR A 37 -11.417 0.016 -4.717 1.00 1.00 H new ATOM 0 HG1 THR A 37 -12.737 -1.714 -3.781 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.874 -0.118 -4.971 1.00 1.00 H new ATOM 0 HG22 THR A 37 -13.076 0.589 -6.396 1.00 1.00 H new ATOM 0 HG23 THR A 37 -13.648 -1.095 -6.442 1.00 1.00 H new ATOM 591 N PRO A 38 -11.150 0.633 -8.121 1.00 1.00 N ATOM 592 CA PRO A 38 -10.834 1.854 -8.848 1.00 1.00 C ATOM 593 C PRO A 38 -11.437 3.092 -8.188 1.00 1.00 C ATOM 594 O PRO A 38 -12.645 3.164 -7.964 1.00 1.00 O ATOM 595 CB PRO A 38 -11.466 1.624 -10.233 1.00 1.00 C ATOM 596 CG PRO A 38 -12.227 0.342 -10.141 1.00 1.00 C ATOM 597 CD PRO A 38 -12.338 0.001 -8.681 1.00 1.00 C ATOM 0 HA PRO A 38 -9.761 2.040 -8.882 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -12.126 2.449 -10.501 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -10.699 1.566 -11.005 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -13.215 0.447 -10.589 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -11.714 -0.451 -10.684 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -13.254 0.395 -8.240 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -12.342 -1.076 -8.515 1.00 1.00 H new ATOM 605 N LYS A 39 -10.586 4.067 -7.882 1.00 1.00 N ATOM 606 CA LYS A 39 -11.037 5.300 -7.251 1.00 1.00 C ATOM 607 C LYS A 39 -11.961 6.078 -8.181 1.00 1.00 C ATOM 608 O LYS A 39 -11.575 6.445 -9.291 1.00 1.00 O ATOM 609 CB LYS A 39 -9.838 6.167 -6.862 1.00 1.00 C ATOM 610 CG LYS A 39 -8.865 6.411 -8.005 1.00 1.00 C ATOM 611 CD LYS A 39 -7.655 5.489 -7.917 1.00 1.00 C ATOM 612 CE LYS A 39 -6.355 6.252 -8.117 1.00 1.00 C ATOM 613 NZ LYS A 39 -5.605 6.414 -6.840 1.00 1.00 N ATOM 0 H LYS A 39 -9.583 4.026 -8.061 1.00 1.00 H new ATOM 0 HA LYS A 39 -11.593 5.037 -6.351 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -10.199 7.127 -6.493 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -9.306 5.689 -6.039 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -9.374 6.255 -8.956 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -8.534 7.449 -7.987 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -7.642 4.996 -6.945 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -7.738 4.706 -8.671 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -5.732 5.725 -8.840 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -6.571 7.234 -8.538 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -4.725 6.939 -7.018 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -6.189 6.939 -6.158 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -5.376 5.477 -6.451 1.00 1.00 H new ATOM 627 N THR A 40 -13.183 6.328 -7.721 1.00 1.00 N ATOM 628 CA THR A 40 -14.164 7.064 -8.513 1.00 1.00 C ATOM 629 C THR A 40 -13.651 8.460 -8.852 1.00 1.00 C ATOM 630 O THR A 40 -14.149 9.050 -9.833 1.00 1.00 O ATOM 631 CB THR A 40 -15.490 7.166 -7.759 1.00 1.00 C ATOM 632 OG1 THR A 40 -15.630 6.092 -6.844 1.00 1.00 O ATOM 633 CG2 THR A 40 -16.699 7.152 -8.668 1.00 1.00 C ATOM 634 OXT THR A 40 -12.753 8.950 -8.133 1.00 1.00 O ATOM 0 H THR A 40 -13.518 6.032 -6.804 1.00 1.00 H new ATOM 0 HA THR A 40 -14.325 6.518 -9.443 1.00 1.00 H new ATOM 0 HB THR A 40 -15.455 8.125 -7.243 1.00 1.00 H new ATOM 0 HG1 THR A 40 -16.484 6.175 -6.370 1.00 1.00 H new ATOM 0 HG21 THR A 40 -17.606 7.227 -8.068 1.00 1.00 H new ATOM 0 HG22 THR A 40 -16.647 7.996 -9.355 1.00 1.00 H new ATOM 0 HG23 THR A 40 -16.716 6.222 -9.236 1.00 1.00 H new TER 642 THR A 40