USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 309 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 CYS N :NH3+ 150:sc= 1.03 (180deg=0.0857) USER MOD Single : A 5 HIS :FLIP no HE2:sc= -0.155 F(o=-0.99,f=-0.16) USER MOD Single : A 7 SER OG : rot 180:sc= 0.00103 USER MOD Single : A 11 GLN : amide:sc= -0.0951 X(o=-0.095,f=0) USER MOD Single : A 12 GLN : amide:sc= -6.31 K(o=-6.3,f=-12!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 74:sc= 0.0146 USER MOD Single : A 28 ASN : amide:sc= -0.771 X(o=-0.77,f=-1.1) USER MOD Single : A 32 TYR OH : rot 82:sc= -1.06 USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0686) USER MOD Single : A 38 THR OG1 : rot 39:sc= -0.638 USER MOD Single : A 40 MET CE :methyl -170:sc= 0 (180deg=-0.0991) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.946 -3.903 3.235 1.00 0.00 N ATOM 2 CA CYS A 1 -11.556 -3.371 3.239 1.00 0.00 C ATOM 3 C CYS A 1 -11.104 -3.018 1.823 1.00 0.00 C ATOM 4 O CYS A 1 -11.924 -2.863 0.920 1.00 0.00 O ATOM 5 CB CYS A 1 -10.601 -4.414 3.851 1.00 0.00 C ATOM 6 SG CYS A 1 -11.399 -5.892 4.565 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.062 -4.576 4.019 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.618 -3.118 3.349 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.130 -4.387 2.333 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.535 -2.463 3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.903 -4.737 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.013 -3.929 4.630 1.00 0.00 H new ATOM 11 N VAL A 2 -9.792 -2.901 1.637 1.00 0.00 N ATOM 12 CA VAL A 2 -9.227 -2.574 0.332 1.00 0.00 C ATOM 13 C VAL A 2 -8.848 -3.837 -0.418 1.00 0.00 C ATOM 14 O VAL A 2 -8.808 -4.923 0.156 1.00 0.00 O ATOM 15 CB VAL A 2 -7.985 -1.667 0.462 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.711 -0.942 -0.847 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.157 -0.672 1.601 1.00 0.00 C ATOM 0 H VAL A 2 -9.100 -3.028 2.375 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.994 -2.035 -0.224 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.127 -2.299 0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.832 -0.308 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.533 -1.672 -1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.571 -0.326 -1.109 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.269 -0.044 1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.029 -0.047 1.409 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.296 -1.212 2.538 1.00 0.00 H new ATOM 27 N ARG A 3 -8.583 -3.697 -1.710 1.00 0.00 N ATOM 28 CA ARG A 3 -8.224 -4.842 -2.527 1.00 0.00 C ATOM 29 C ARG A 3 -6.771 -5.245 -2.294 1.00 0.00 C ATOM 30 O ARG A 3 -6.169 -4.870 -1.291 1.00 0.00 O ATOM 31 CB ARG A 3 -8.466 -4.538 -4.007 1.00 0.00 C ATOM 32 CG ARG A 3 -9.808 -3.876 -4.281 1.00 0.00 C ATOM 33 CD ARG A 3 -9.875 -3.319 -5.693 1.00 0.00 C ATOM 34 NE ARG A 3 -10.906 -2.292 -5.826 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.223 -1.704 -6.978 1.00 0.00 C ATOM 36 NH1 ARG A 3 -10.591 -2.038 -8.097 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.173 -0.780 -7.011 1.00 0.00 N ATOM 0 H ARG A 3 -8.610 -2.808 -2.209 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.857 -5.680 -2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.669 -3.889 -4.371 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.406 -5.467 -4.575 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.609 -4.601 -4.136 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.972 -3.072 -3.563 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.907 -2.898 -5.963 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.077 -4.129 -6.394 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.413 -2.009 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.859 -2.748 -8.077 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.838 -1.585 -8.977 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.661 -0.519 -6.154 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.416 -0.330 -7.893 1.00 0.00 H new ATOM 51 N LEU A 4 -6.220 -6.022 -3.217 1.00 0.00 N ATOM 52 CA LEU A 4 -4.848 -6.494 -3.104 1.00 0.00 C ATOM 53 C LEU A 4 -3.847 -5.349 -3.221 1.00 0.00 C ATOM 54 O LEU A 4 -2.886 -5.275 -2.455 1.00 0.00 O ATOM 55 CB LEU A 4 -4.570 -7.539 -4.184 1.00 0.00 C ATOM 56 CG LEU A 4 -3.123 -8.017 -4.260 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.783 -8.881 -3.056 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.878 -8.779 -5.554 1.00 0.00 C ATOM 0 H LEU A 4 -6.706 -6.340 -4.056 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.728 -6.942 -2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.213 -8.401 -4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.851 -7.123 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.471 -7.143 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.747 -9.213 -3.127 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.916 -8.301 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.441 -9.749 -3.034 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.841 -9.112 -5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.538 -9.645 -5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.079 -8.127 -6.404 1.00 0.00 H new ATOM 70 N HIS A 5 -4.068 -4.461 -4.182 1.00 0.00 N ATOM 71 CA HIS A 5 -3.180 -3.334 -4.388 1.00 0.00 C ATOM 72 C HIS A 5 -3.885 -2.185 -5.102 1.00 0.00 C ATOM 73 O HIS A 5 -3.661 -1.949 -6.290 1.00 0.00 O ATOM 74 CB HIS A 5 -1.944 -3.767 -5.179 1.00 0.00 C ATOM 75 CG HIS A 5 -2.265 -4.596 -6.382 1.00 0.00 C ATOM 76 ND1 HIS A 5 -3.396 -4.682 -7.123 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -1.367 -5.469 -6.956 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -3.161 -5.597 -8.120 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -1.930 -6.057 -7.997 1.00 0.00 N flip ATOM 0 H HIS A 5 -4.856 -4.503 -4.829 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.869 -2.976 -3.406 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.396 -2.880 -5.495 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.283 -4.334 -4.523 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -4.261 -4.164 -6.969 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.360 -5.645 -6.609 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -3.868 -5.892 -8.881 1.00 0.00 H new ATOM 88 N GLU A 6 -4.726 -1.465 -4.368 1.00 0.00 N ATOM 89 CA GLU A 6 -5.452 -0.334 -4.929 1.00 0.00 C ATOM 90 C GLU A 6 -5.547 0.802 -3.914 1.00 0.00 C ATOM 91 O GLU A 6 -5.115 0.659 -2.768 1.00 0.00 O ATOM 92 CB GLU A 6 -6.854 -0.761 -5.376 1.00 0.00 C ATOM 93 CG GLU A 6 -7.822 -0.998 -4.226 1.00 0.00 C ATOM 94 CD GLU A 6 -9.007 -0.054 -4.250 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.318 0.485 -5.333 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.626 0.147 -3.185 1.00 0.00 O ATOM 0 H GLU A 6 -4.921 -1.645 -3.383 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.902 0.023 -5.800 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.265 0.006 -6.032 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.774 -1.675 -5.965 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.182 -2.026 -4.266 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.291 -0.883 -3.281 1.00 0.00 H new ATOM 103 N SER A 7 -6.118 1.924 -4.340 1.00 0.00 N ATOM 104 CA SER A 7 -6.275 3.082 -3.468 1.00 0.00 C ATOM 105 C SER A 7 -7.328 2.812 -2.400 1.00 0.00 C ATOM 106 O SER A 7 -8.374 2.227 -2.680 1.00 0.00 O ATOM 107 CB SER A 7 -6.665 4.315 -4.287 1.00 0.00 C ATOM 108 OG SER A 7 -7.776 4.042 -5.121 1.00 0.00 O ATOM 0 H SER A 7 -6.480 2.056 -5.285 1.00 0.00 H new ATOM 0 HA SER A 7 -5.321 3.271 -2.976 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.904 5.140 -3.616 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.819 4.634 -4.896 1.00 0.00 H new ATOM 0 HG SER A 7 -8.007 4.846 -5.632 1.00 0.00 H new ATOM 114 N CYS A 8 -7.046 3.236 -1.172 1.00 0.00 N ATOM 115 CA CYS A 8 -7.972 3.033 -0.063 1.00 0.00 C ATOM 116 C CYS A 8 -8.613 4.345 0.372 1.00 0.00 C ATOM 117 O CYS A 8 -9.722 4.352 0.905 1.00 0.00 O ATOM 118 CB CYS A 8 -7.247 2.391 1.121 1.00 0.00 C ATOM 119 SG CYS A 8 -5.985 3.458 1.889 1.00 0.00 S ATOM 0 H CYS A 8 -6.185 3.722 -0.920 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.762 2.366 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.982 2.115 1.877 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.772 1.469 0.786 1.00 0.00 H new ATOM 124 N LEU A 9 -7.904 5.451 0.134 1.00 0.00 N ATOM 125 CA LEU A 9 -8.380 6.793 0.493 1.00 0.00 C ATOM 126 C LEU A 9 -9.406 6.755 1.625 1.00 0.00 C ATOM 127 O LEU A 9 -10.606 6.620 1.384 1.00 0.00 O ATOM 128 CB LEU A 9 -8.988 7.479 -0.732 1.00 0.00 C ATOM 129 CG LEU A 9 -9.925 6.602 -1.565 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.994 7.449 -2.235 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.134 5.818 -2.601 1.00 0.00 C ATOM 0 H LEU A 9 -6.986 5.444 -0.311 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.519 7.360 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.538 8.360 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.179 7.830 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.419 5.894 -0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.651 6.808 -2.823 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.578 7.966 -1.474 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.521 8.181 -2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.814 5.199 -3.186 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.614 6.511 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.406 5.182 -2.098 1.00 0.00 H new ATOM 143 N GLY A 10 -8.924 6.873 2.858 1.00 0.00 N ATOM 144 CA GLY A 10 -9.812 6.846 4.005 1.00 0.00 C ATOM 145 C GLY A 10 -9.067 6.767 5.326 1.00 0.00 C ATOM 146 O GLY A 10 -9.584 7.187 6.360 1.00 0.00 O ATOM 0 H GLY A 10 -7.936 6.987 3.083 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.435 7.741 3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.482 5.991 3.920 1.00 0.00 H new ATOM 150 N GLN A 11 -7.850 6.227 5.294 1.00 0.00 N ATOM 151 CA GLN A 11 -7.028 6.091 6.498 1.00 0.00 C ATOM 152 C GLN A 11 -7.518 4.947 7.386 1.00 0.00 C ATOM 153 O GLN A 11 -6.731 4.093 7.794 1.00 0.00 O ATOM 154 CB GLN A 11 -7.019 7.400 7.292 1.00 0.00 C ATOM 155 CG GLN A 11 -5.651 7.773 7.837 1.00 0.00 C ATOM 156 CD GLN A 11 -4.758 8.402 6.785 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.745 9.621 6.615 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.005 7.571 6.073 1.00 0.00 N ATOM 0 H GLN A 11 -7.409 5.875 4.444 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.012 5.860 6.177 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.377 8.206 6.651 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.721 7.316 8.122 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.772 8.467 8.669 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.166 6.881 8.234 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.048 6.567 6.248 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.384 7.937 5.351 1.00 0.00 H new ATOM 167 N GLN A 12 -8.813 4.931 7.688 1.00 0.00 N ATOM 168 CA GLN A 12 -9.385 3.890 8.531 1.00 0.00 C ATOM 169 C GLN A 12 -9.806 2.670 7.711 1.00 0.00 C ATOM 170 O GLN A 12 -10.460 1.765 8.228 1.00 0.00 O ATOM 171 CB GLN A 12 -10.588 4.433 9.310 1.00 0.00 C ATOM 172 CG GLN A 12 -11.424 5.451 8.547 1.00 0.00 C ATOM 173 CD GLN A 12 -11.841 4.955 7.176 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.206 3.792 7.007 1.00 0.00 O ATOM 175 NE2 GLN A 12 -11.788 5.840 6.186 1.00 0.00 N ATOM 0 H GLN A 12 -9.484 5.627 7.361 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.613 3.576 9.233 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.227 3.598 9.596 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.231 4.892 10.232 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.314 5.693 9.128 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.855 6.374 8.437 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.479 6.794 6.371 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.056 5.565 5.241 1.00 0.00 H new ATOM 184 N VAL A 13 -9.429 2.645 6.434 1.00 0.00 N ATOM 185 CA VAL A 13 -9.771 1.528 5.560 1.00 0.00 C ATOM 186 C VAL A 13 -8.550 0.653 5.283 1.00 0.00 C ATOM 187 O VAL A 13 -7.884 0.811 4.259 1.00 0.00 O ATOM 188 CB VAL A 13 -10.352 2.016 4.220 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.890 0.844 3.412 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.439 3.054 4.457 1.00 0.00 C ATOM 0 H VAL A 13 -8.888 3.384 5.984 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.527 0.941 6.081 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.552 2.485 3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.296 1.209 2.469 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.083 0.139 3.211 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.677 0.343 3.977 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.838 3.388 3.499 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.240 2.613 5.050 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.018 3.906 4.991 1.00 0.00 H new ATOM 200 N PRO A 14 -8.241 -0.286 6.193 1.00 0.00 N ATOM 201 CA PRO A 14 -7.095 -1.185 6.037 1.00 0.00 C ATOM 202 C PRO A 14 -7.309 -2.206 4.930 1.00 0.00 C ATOM 203 O PRO A 14 -8.442 -2.485 4.540 1.00 0.00 O ATOM 204 CB PRO A 14 -6.998 -1.884 7.394 1.00 0.00 C ATOM 205 CG PRO A 14 -8.373 -1.813 7.962 1.00 0.00 C ATOM 206 CD PRO A 14 -8.983 -0.540 7.441 1.00 0.00 C ATOM 0 HA PRO A 14 -6.191 -0.644 5.757 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.669 -2.917 7.283 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.276 -1.388 8.043 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.963 -2.678 7.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.343 -1.812 9.052 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.051 -0.653 7.256 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.867 0.280 8.150 1.00 0.00 H new ATOM 214 N CYS A 15 -6.214 -2.757 4.426 1.00 0.00 N ATOM 215 CA CYS A 15 -6.281 -3.749 3.359 1.00 0.00 C ATOM 216 C CYS A 15 -6.958 -5.033 3.832 1.00 0.00 C ATOM 217 O CYS A 15 -6.713 -5.504 4.942 1.00 0.00 O ATOM 218 CB CYS A 15 -4.883 -4.068 2.831 1.00 0.00 C ATOM 219 SG CYS A 15 -4.884 -4.942 1.235 1.00 0.00 S ATOM 0 H CYS A 15 -5.268 -2.535 4.738 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.879 -3.322 2.554 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.324 -3.138 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.356 -4.675 3.567 1.00 0.00 H new ATOM 224 N CYS A 16 -7.803 -5.594 2.974 1.00 0.00 N ATOM 225 CA CYS A 16 -8.516 -6.830 3.287 1.00 0.00 C ATOM 226 C CYS A 16 -7.582 -8.043 3.244 1.00 0.00 C ATOM 227 O CYS A 16 -7.998 -9.161 3.549 1.00 0.00 O ATOM 228 CB CYS A 16 -9.671 -7.033 2.305 1.00 0.00 C ATOM 229 SG CYS A 16 -11.303 -7.283 3.085 1.00 0.00 S ATOM 0 H CYS A 16 -8.012 -5.211 2.052 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.909 -6.740 4.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.727 -6.166 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.448 -7.895 1.677 1.00 0.00 H new ATOM 234 N ASP A 17 -6.326 -7.828 2.847 1.00 0.00 N ATOM 235 CA ASP A 17 -5.363 -8.922 2.749 1.00 0.00 C ATOM 236 C ASP A 17 -4.443 -8.983 3.971 1.00 0.00 C ATOM 237 O ASP A 17 -3.898 -7.964 4.407 1.00 0.00 O ATOM 238 CB ASP A 17 -4.524 -8.772 1.480 1.00 0.00 C ATOM 239 CG ASP A 17 -3.601 -9.953 1.254 1.00 0.00 C ATOM 240 OD1 ASP A 17 -2.732 -10.200 2.116 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.748 -10.632 0.216 1.00 0.00 O ATOM 0 H ASP A 17 -5.956 -6.913 2.590 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.929 -9.853 2.708 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.186 -8.662 0.621 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.932 -7.859 1.545 1.00 0.00 H new ATOM 246 N PRO A 18 -4.240 -10.191 4.534 1.00 0.00 N ATOM 247 CA PRO A 18 -3.370 -10.383 5.696 1.00 0.00 C ATOM 248 C PRO A 18 -1.974 -9.828 5.451 1.00 0.00 C ATOM 249 O PRO A 18 -1.424 -9.969 4.358 1.00 0.00 O ATOM 250 CB PRO A 18 -3.321 -11.906 5.880 1.00 0.00 C ATOM 251 CG PRO A 18 -3.858 -12.477 4.610 1.00 0.00 C ATOM 252 CD PRO A 18 -4.822 -11.460 4.076 1.00 0.00 C ATOM 0 HA PRO A 18 -3.744 -9.860 6.576 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.302 -12.247 6.064 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.921 -12.218 6.735 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.056 -12.666 3.897 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.356 -13.430 4.790 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.895 -11.503 2.989 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.827 -11.610 4.469 1.00 0.00 H new ATOM 260 N CYS A 19 -1.410 -9.181 6.464 1.00 0.00 N ATOM 261 CA CYS A 19 -0.082 -8.589 6.350 1.00 0.00 C ATOM 262 C CYS A 19 -0.072 -7.458 5.319 1.00 0.00 C ATOM 263 O CYS A 19 0.988 -6.949 4.956 1.00 0.00 O ATOM 264 CB CYS A 19 0.948 -9.660 5.970 1.00 0.00 C ATOM 265 SG CYS A 19 2.666 -9.050 5.881 1.00 0.00 S ATOM 0 H CYS A 19 -1.852 -9.053 7.374 1.00 0.00 H new ATOM 0 HA CYS A 19 0.185 -8.169 7.320 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.899 -10.469 6.699 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.675 -10.084 5.004 1.00 0.00 H new ATOM 270 N ALA A 20 -1.255 -7.058 4.849 1.00 0.00 N ATOM 271 CA ALA A 20 -1.358 -5.986 3.870 1.00 0.00 C ATOM 272 C ALA A 20 -1.910 -4.717 4.508 1.00 0.00 C ATOM 273 O ALA A 20 -2.913 -4.754 5.221 1.00 0.00 O ATOM 274 CB ALA A 20 -2.231 -6.423 2.704 1.00 0.00 C ATOM 0 H ALA A 20 -2.148 -7.461 5.132 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.359 -5.765 3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.301 -5.613 1.978 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.791 -7.300 2.228 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.228 -6.670 3.069 1.00 0.00 H new ATOM 280 N THR A 21 -1.249 -3.592 4.249 1.00 0.00 N ATOM 281 CA THR A 21 -1.675 -2.312 4.804 1.00 0.00 C ATOM 282 C THR A 21 -1.569 -1.203 3.763 1.00 0.00 C ATOM 283 O THR A 21 -0.682 -1.220 2.910 1.00 0.00 O ATOM 284 CB THR A 21 -0.832 -1.958 6.030 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.290 -0.755 6.623 1.00 0.00 O ATOM 286 CG2 THR A 21 0.638 -1.782 5.715 1.00 0.00 C ATOM 0 H THR A 21 -0.418 -3.541 3.660 1.00 0.00 H new ATOM 0 HA THR A 21 -2.719 -2.405 5.103 1.00 0.00 H new ATOM 0 HB THR A 21 -0.943 -2.802 6.710 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.740 -0.546 7.406 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.178 -1.532 6.628 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.035 -2.709 5.301 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.761 -0.978 4.989 1.00 0.00 H new ATOM 294 N CYS A 22 -2.481 -0.241 3.837 1.00 0.00 N ATOM 295 CA CYS A 22 -2.493 0.880 2.904 1.00 0.00 C ATOM 296 C CYS A 22 -1.375 1.868 3.218 1.00 0.00 C ATOM 297 O CYS A 22 -1.320 2.429 4.311 1.00 0.00 O ATOM 298 CB CYS A 22 -3.843 1.592 2.948 1.00 0.00 C ATOM 299 SG CYS A 22 -4.234 2.535 1.439 1.00 0.00 S ATOM 0 H CYS A 22 -3.224 -0.215 4.535 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.330 0.484 1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.627 0.853 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.857 2.270 3.801 1.00 0.00 H new ATOM 304 N TYR A 23 -0.489 2.082 2.249 1.00 0.00 N ATOM 305 CA TYR A 23 0.622 3.010 2.422 1.00 0.00 C ATOM 306 C TYR A 23 0.511 4.169 1.434 1.00 0.00 C ATOM 307 O TYR A 23 0.117 3.979 0.282 1.00 0.00 O ATOM 308 CB TYR A 23 1.962 2.283 2.250 1.00 0.00 C ATOM 309 CG TYR A 23 2.404 2.127 0.810 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.699 1.319 -0.072 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.531 2.787 0.336 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.101 1.174 -1.385 1.00 0.00 C ATOM 313 CE2 TYR A 23 3.940 2.649 -0.977 1.00 0.00 C ATOM 314 CZ TYR A 23 3.223 1.840 -1.834 1.00 0.00 C ATOM 315 OH TYR A 23 3.626 1.699 -3.141 1.00 0.00 O ATOM 0 H TYR A 23 -0.520 1.625 1.337 1.00 0.00 H new ATOM 0 HA TYR A 23 0.577 3.415 3.433 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.731 2.828 2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.887 1.295 2.704 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.821 0.795 0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.097 3.418 1.005 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.540 0.542 -2.058 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.816 3.172 -1.330 1.00 0.00 H new ATOM 0 HH TYR A 23 3.022 2.203 -3.726 1.00 0.00 H new ATOM 325 N CYS A 24 0.857 5.369 1.894 1.00 0.00 N ATOM 326 CA CYS A 24 0.791 6.556 1.051 1.00 0.00 C ATOM 327 C CYS A 24 2.163 6.907 0.486 1.00 0.00 C ATOM 328 O CYS A 24 3.149 6.971 1.220 1.00 0.00 O ATOM 329 CB CYS A 24 0.235 7.738 1.848 1.00 0.00 C ATOM 330 SG CYS A 24 -1.304 7.368 2.749 1.00 0.00 S ATOM 0 H CYS A 24 1.185 5.543 2.844 1.00 0.00 H new ATOM 0 HA CYS A 24 0.124 6.340 0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.990 8.069 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.054 8.569 1.166 1.00 0.00 H new ATOM 335 N ARG A 25 2.217 7.136 -0.823 1.00 0.00 N ATOM 336 CA ARG A 25 3.468 7.485 -1.484 1.00 0.00 C ATOM 337 C ARG A 25 3.892 8.913 -1.153 1.00 0.00 C ATOM 338 O ARG A 25 5.007 9.328 -1.465 1.00 0.00 O ATOM 339 CB ARG A 25 3.341 7.306 -2.993 1.00 0.00 C ATOM 340 CG ARG A 25 4.292 6.266 -3.565 1.00 0.00 C ATOM 341 CD ARG A 25 5.249 6.879 -4.575 1.00 0.00 C ATOM 342 NE ARG A 25 4.690 6.886 -5.925 1.00 0.00 N ATOM 343 CZ ARG A 25 5.353 7.308 -6.999 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.597 7.758 -6.887 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.772 7.280 -8.191 1.00 0.00 N ATOM 0 H ARG A 25 1.410 7.086 -1.445 1.00 0.00 H new ATOM 0 HA ARG A 25 4.240 6.811 -1.113 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.317 7.020 -3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.526 8.263 -3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.860 5.808 -2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.719 5.471 -4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.487 7.900 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.185 6.320 -4.573 1.00 0.00 H new ATOM 0 HE ARG A 25 3.736 6.548 -6.052 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.050 7.782 -5.974 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.099 8.080 -7.714 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.817 6.935 -8.285 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.280 7.604 -9.014 1.00 0.00 H new ATOM 359 N PHE A 26 2.996 9.654 -0.516 1.00 0.00 N ATOM 360 CA PHE A 26 3.267 11.029 -0.134 1.00 0.00 C ATOM 361 C PHE A 26 2.603 11.336 1.206 1.00 0.00 C ATOM 362 O PHE A 26 2.353 10.429 2.000 1.00 0.00 O ATOM 363 CB PHE A 26 2.766 11.986 -1.220 1.00 0.00 C ATOM 364 CG PHE A 26 3.773 13.031 -1.615 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.566 13.647 -0.661 1.00 0.00 C ATOM 366 CD2 PHE A 26 3.925 13.396 -2.943 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.491 14.606 -1.022 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.849 14.354 -3.312 1.00 0.00 C ATOM 369 CZ PHE A 26 5.633 14.960 -2.349 1.00 0.00 C ATOM 0 H PHE A 26 2.069 9.321 -0.252 1.00 0.00 H new ATOM 0 HA PHE A 26 4.343 11.166 -0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.490 11.408 -2.102 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.861 12.481 -0.867 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.459 13.374 0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.313 12.926 -3.699 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.103 15.079 -0.268 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.958 14.629 -4.351 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.356 15.710 -2.634 1.00 0.00 H new ATOM 379 N PHE A 27 2.307 12.605 1.454 1.00 0.00 N ATOM 380 CA PHE A 27 1.667 13.010 2.686 1.00 0.00 C ATOM 381 C PHE A 27 0.363 12.245 2.885 1.00 0.00 C ATOM 382 O PHE A 27 0.263 11.381 3.756 1.00 0.00 O ATOM 383 CB PHE A 27 1.400 14.519 2.668 1.00 0.00 C ATOM 384 CG PHE A 27 1.867 15.235 1.428 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.053 15.310 0.308 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.116 15.832 1.386 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.479 15.967 -0.831 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.547 16.490 0.250 1.00 0.00 C ATOM 389 CZ PHE A 27 2.727 16.557 -0.859 1.00 0.00 C ATOM 0 H PHE A 27 2.504 13.371 0.810 1.00 0.00 H new ATOM 0 HA PHE A 27 2.333 12.780 3.518 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.329 14.684 2.783 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.886 14.969 3.534 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.076 14.850 0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.761 15.783 2.251 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.837 16.019 -1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.523 16.951 0.229 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.062 17.071 -1.748 1.00 0.00 H new ATOM 399 N ASN A 28 -0.630 12.563 2.062 1.00 0.00 N ATOM 400 CA ASN A 28 -1.927 11.902 2.134 1.00 0.00 C ATOM 401 C ASN A 28 -2.650 11.989 0.793 1.00 0.00 C ATOM 402 O ASN A 28 -3.550 12.810 0.617 1.00 0.00 O ATOM 403 CB ASN A 28 -2.786 12.531 3.232 1.00 0.00 C ATOM 404 CG ASN A 28 -2.762 14.047 3.191 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.903 14.682 3.803 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.708 14.635 2.469 1.00 0.00 N ATOM 0 H ASN A 28 -0.561 13.276 1.336 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.761 10.852 2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.814 12.184 3.128 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.432 12.191 4.205 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.743 15.652 2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.400 14.069 1.978 1.00 0.00 H new ATOM 413 N ALA A 29 -2.251 11.145 -0.156 1.00 0.00 N ATOM 414 CA ALA A 29 -2.871 11.148 -1.477 1.00 0.00 C ATOM 415 C ALA A 29 -2.789 9.778 -2.144 1.00 0.00 C ATOM 416 O ALA A 29 -3.807 9.123 -2.359 1.00 0.00 O ATOM 417 CB ALA A 29 -2.221 12.203 -2.358 1.00 0.00 C ATOM 0 H ALA A 29 -1.508 10.457 -0.036 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.926 11.388 -1.347 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.692 12.196 -3.341 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.347 13.185 -1.902 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.158 11.985 -2.463 1.00 0.00 H new ATOM 423 N PHE A 30 -1.574 9.355 -2.475 1.00 0.00 N ATOM 424 CA PHE A 30 -1.368 8.067 -3.128 1.00 0.00 C ATOM 425 C PHE A 30 -1.305 6.936 -2.104 1.00 0.00 C ATOM 426 O PHE A 30 -0.270 6.295 -1.933 1.00 0.00 O ATOM 427 CB PHE A 30 -0.083 8.094 -3.960 1.00 0.00 C ATOM 428 CG PHE A 30 -0.052 9.196 -4.980 1.00 0.00 C ATOM 429 CD1 PHE A 30 0.278 10.490 -4.612 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.353 8.937 -6.308 1.00 0.00 C ATOM 431 CE1 PHE A 30 0.307 11.506 -5.549 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.325 9.949 -7.249 1.00 0.00 C ATOM 433 CZ PHE A 30 0.005 11.235 -6.869 1.00 0.00 C ATOM 0 H PHE A 30 -0.719 9.883 -2.303 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.216 7.883 -3.788 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.771 8.204 -3.292 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.032 7.136 -4.468 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.515 10.708 -3.581 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.612 7.933 -6.611 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.566 12.511 -5.249 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.561 9.734 -8.281 1.00 0.00 H new ATOM 0 HZ PHE A 30 0.027 12.027 -7.603 1.00 0.00 H new ATOM 443 N CYS A 31 -2.426 6.697 -1.428 1.00 0.00 N ATOM 444 CA CYS A 31 -2.503 5.644 -0.422 1.00 0.00 C ATOM 445 C CYS A 31 -3.165 4.392 -0.989 1.00 0.00 C ATOM 446 O CYS A 31 -4.350 4.401 -1.319 1.00 0.00 O ATOM 447 CB CYS A 31 -3.279 6.135 0.803 1.00 0.00 C ATOM 448 SG CYS A 31 -2.765 7.778 1.401 1.00 0.00 S ATOM 0 H CYS A 31 -3.293 7.219 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.486 5.390 -0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.341 6.165 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.158 5.412 1.610 1.00 0.00 H new ATOM 453 N TYR A 32 -2.391 3.314 -1.094 1.00 0.00 N ATOM 454 CA TYR A 32 -2.909 2.052 -1.616 1.00 0.00 C ATOM 455 C TYR A 32 -2.411 0.876 -0.783 1.00 0.00 C ATOM 456 O TYR A 32 -1.416 0.987 -0.068 1.00 0.00 O ATOM 457 CB TYR A 32 -2.515 1.860 -3.088 1.00 0.00 C ATOM 458 CG TYR A 32 -1.404 2.772 -3.561 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.200 2.850 -2.873 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.561 3.556 -4.697 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.816 3.682 -3.303 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.551 4.392 -5.133 1.00 0.00 C ATOM 463 CZ TYR A 32 0.635 4.450 -4.434 1.00 0.00 C ATOM 464 OH TYR A 32 1.644 5.281 -4.865 1.00 0.00 O ATOM 0 H TYR A 32 -1.407 3.289 -0.826 1.00 0.00 H new ATOM 0 HA TYR A 32 -3.997 2.089 -1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.207 0.825 -3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.394 2.024 -3.711 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.055 2.250 -1.987 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.488 3.511 -5.249 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.746 3.731 -2.757 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.690 4.997 -6.017 1.00 0.00 H new ATOM 0 HH TYR A 32 2.296 4.763 -5.382 1.00 0.00 H new ATOM 474 N CYS A 33 -3.113 -0.250 -0.876 1.00 0.00 N ATOM 475 CA CYS A 33 -2.742 -1.446 -0.123 1.00 0.00 C ATOM 476 C CYS A 33 -1.374 -1.972 -0.550 1.00 0.00 C ATOM 477 O CYS A 33 -1.030 -1.959 -1.732 1.00 0.00 O ATOM 478 CB CYS A 33 -3.800 -2.543 -0.304 1.00 0.00 C ATOM 479 SG CYS A 33 -3.267 -4.196 0.262 1.00 0.00 S ATOM 0 H CYS A 33 -3.940 -0.360 -1.463 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.688 -1.168 0.930 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.700 -2.258 0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.070 -2.602 -1.358 1.00 0.00 H new ATOM 484 N ARG A 34 -0.610 -2.454 0.426 1.00 0.00 N ATOM 485 CA ARG A 34 0.713 -3.011 0.167 1.00 0.00 C ATOM 486 C ARG A 34 0.942 -4.251 1.029 1.00 0.00 C ATOM 487 O ARG A 34 0.645 -4.250 2.223 1.00 0.00 O ATOM 488 CB ARG A 34 1.803 -1.972 0.439 1.00 0.00 C ATOM 489 CG ARG A 34 1.823 -1.464 1.872 1.00 0.00 C ATOM 490 CD ARG A 34 3.244 -1.302 2.392 1.00 0.00 C ATOM 491 NE ARG A 34 4.103 -0.599 1.440 1.00 0.00 N ATOM 492 CZ ARG A 34 4.944 -1.203 0.601 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.046 -2.526 0.580 1.00 0.00 N ATOM 494 NH2 ARG A 34 5.687 -0.478 -0.224 1.00 0.00 N ATOM 0 H ARG A 34 -0.887 -2.470 1.408 1.00 0.00 H new ATOM 0 HA ARG A 34 0.764 -3.296 -0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.774 -2.408 0.204 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.662 -1.127 -0.234 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.304 -0.507 1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.278 -2.158 2.512 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.224 -0.754 3.334 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.666 -2.284 2.603 1.00 0.00 H new ATOM 0 HE ARG A 34 4.055 0.420 1.417 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.477 -3.091 1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.693 -2.977 -0.066 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.614 0.539 -0.215 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.332 -0.938 -0.867 1.00 0.00 H new ATOM 508 N LYS A 35 1.463 -5.309 0.417 1.00 0.00 N ATOM 509 CA LYS A 35 1.720 -6.556 1.131 1.00 0.00 C ATOM 510 C LYS A 35 3.080 -6.539 1.828 1.00 0.00 C ATOM 511 O LYS A 35 3.692 -7.589 2.029 1.00 0.00 O ATOM 512 CB LYS A 35 1.646 -7.742 0.167 1.00 0.00 C ATOM 513 CG LYS A 35 0.311 -7.860 -0.549 1.00 0.00 C ATOM 514 CD LYS A 35 0.493 -8.226 -2.013 1.00 0.00 C ATOM 515 CE LYS A 35 0.635 -6.986 -2.883 1.00 0.00 C ATOM 516 NZ LYS A 35 2.060 -6.686 -3.195 1.00 0.00 N ATOM 0 H LYS A 35 1.716 -5.329 -0.571 1.00 0.00 H new ATOM 0 HA LYS A 35 0.951 -6.660 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.440 -7.647 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.835 -8.662 0.720 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.301 -8.616 -0.057 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.228 -6.916 -0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.377 -8.854 -2.125 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.360 -8.814 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.083 -7.129 -3.812 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.187 -6.132 -2.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.108 -5.931 -3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.547 -6.376 -2.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.522 -7.541 -3.564 1.00 0.00 H new ATOM 530 N LEU A 36 3.552 -5.351 2.199 1.00 0.00 N ATOM 531 CA LEU A 36 4.834 -5.213 2.870 1.00 0.00 C ATOM 532 C LEU A 36 5.960 -5.805 2.037 1.00 0.00 C ATOM 533 O LEU A 36 6.076 -7.022 1.896 1.00 0.00 O ATOM 534 CB LEU A 36 4.787 -5.871 4.247 1.00 0.00 C ATOM 535 CG LEU A 36 4.440 -4.913 5.384 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.167 -5.354 6.092 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.592 -4.807 6.371 1.00 0.00 C ATOM 0 H LEU A 36 3.061 -4.470 2.044 1.00 0.00 H new ATOM 0 HA LEU A 36 5.034 -4.149 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.053 -6.676 4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.755 -6.327 4.453 1.00 0.00 H new ATOM 0 HG LEU A 36 4.267 -3.926 4.954 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.939 -4.657 6.898 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.341 -5.369 5.381 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.308 -6.353 6.505 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.322 -4.119 7.172 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.802 -5.790 6.792 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.478 -4.435 5.857 1.00 0.00 H new ATOM 549 N GLY A 37 6.785 -4.927 1.487 1.00 0.00 N ATOM 550 CA GLY A 37 7.897 -5.367 0.667 1.00 0.00 C ATOM 551 C GLY A 37 9.080 -5.842 1.490 1.00 0.00 C ATOM 552 O GLY A 37 10.195 -5.347 1.327 1.00 0.00 O ATOM 0 H GLY A 37 6.705 -3.916 1.593 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.565 -6.175 0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.214 -4.547 0.022 1.00 0.00 H new ATOM 556 N THR A 38 8.840 -6.810 2.371 1.00 0.00 N ATOM 557 CA THR A 38 9.896 -7.354 3.213 1.00 0.00 C ATOM 558 C THR A 38 10.538 -8.563 2.545 1.00 0.00 C ATOM 559 O THR A 38 10.252 -9.707 2.900 1.00 0.00 O ATOM 560 CB THR A 38 9.341 -7.738 4.585 1.00 0.00 C ATOM 561 OG1 THR A 38 8.404 -8.793 4.468 1.00 0.00 O ATOM 562 CG2 THR A 38 8.655 -6.592 5.296 1.00 0.00 C ATOM 0 H THR A 38 7.923 -7.232 2.519 1.00 0.00 H new ATOM 0 HA THR A 38 10.658 -6.587 3.350 1.00 0.00 H new ATOM 0 HB THR A 38 10.207 -8.041 5.173 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.711 -9.430 3.789 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.285 -6.933 6.263 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.366 -5.779 5.446 1.00 0.00 H new ATOM 0 HG23 THR A 38 7.820 -6.237 4.692 1.00 0.00 H new ATOM 570 N ALA A 39 11.402 -8.301 1.573 1.00 0.00 N ATOM 571 CA ALA A 39 12.085 -9.363 0.846 1.00 0.00 C ATOM 572 C ALA A 39 12.938 -10.223 1.776 1.00 0.00 C ATOM 573 O ALA A 39 13.356 -11.322 1.411 1.00 0.00 O ATOM 574 CB ALA A 39 12.941 -8.777 -0.267 1.00 0.00 C ATOM 0 H ALA A 39 11.647 -7.359 1.269 1.00 0.00 H new ATOM 0 HA ALA A 39 11.323 -10.006 0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.445 -9.583 -0.801 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.308 -8.223 -0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.685 -8.105 0.161 1.00 0.00 H new ATOM 580 N MET A 40 13.192 -9.720 2.979 1.00 0.00 N ATOM 581 CA MET A 40 13.993 -10.447 3.956 1.00 0.00 C ATOM 582 C MET A 40 13.131 -11.447 4.723 1.00 0.00 C ATOM 583 O MET A 40 13.561 -12.567 4.999 1.00 0.00 O ATOM 584 CB MET A 40 14.654 -9.472 4.931 1.00 0.00 C ATOM 585 CG MET A 40 15.973 -8.908 4.427 1.00 0.00 C ATOM 586 SD MET A 40 17.150 -8.601 5.758 1.00 0.00 S ATOM 587 CE MET A 40 16.221 -7.457 6.775 1.00 0.00 C ATOM 0 H MET A 40 12.855 -8.813 3.301 1.00 0.00 H new ATOM 0 HA MET A 40 14.769 -10.995 3.421 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.968 -8.648 5.129 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.825 -9.980 5.880 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.412 -9.604 3.712 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.785 -7.977 3.891 1.00 0.00 H new ATOM 0 HE1 MET A 40 16.874 -7.037 7.540 1.00 0.00 H new ATOM 0 HE2 MET A 40 15.827 -6.654 6.152 1.00 0.00 H new ATOM 0 HE3 MET A 40 15.395 -7.983 7.253 1.00 0.00 H new ATOM 597 N ASN A 41 11.914 -11.035 5.066 1.00 0.00 N ATOM 598 CA ASN A 41 10.995 -11.897 5.802 1.00 0.00 C ATOM 599 C ASN A 41 9.539 -11.562 5.472 1.00 0.00 C ATOM 600 O ASN A 41 8.833 -10.961 6.280 1.00 0.00 O ATOM 601 CB ASN A 41 11.237 -11.766 7.308 1.00 0.00 C ATOM 602 CG ASN A 41 11.192 -13.105 8.018 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.317 -13.931 7.755 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.136 -13.326 8.925 1.00 0.00 N ATOM 0 H ASN A 41 11.542 -10.111 4.846 1.00 0.00 H new ATOM 0 HA ASN A 41 11.183 -12.927 5.499 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.207 -11.300 7.478 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.485 -11.104 7.738 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.156 -14.209 9.436 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.842 -12.613 9.111 1.00 0.00 H new ATOM 611 N PRO A 42 9.071 -11.956 4.274 1.00 0.00 N ATOM 612 CA PRO A 42 7.692 -11.700 3.842 1.00 0.00 C ATOM 613 C PRO A 42 6.689 -12.615 4.538 1.00 0.00 C ATOM 614 O PRO A 42 7.054 -13.681 5.038 1.00 0.00 O ATOM 615 CB PRO A 42 7.737 -11.999 2.344 1.00 0.00 C ATOM 616 CG PRO A 42 8.819 -13.012 2.198 1.00 0.00 C ATOM 617 CD PRO A 42 9.846 -12.684 3.249 1.00 0.00 C ATOM 0 HA PRO A 42 7.367 -10.688 4.082 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.782 -12.384 1.987 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.954 -11.101 1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.429 -14.021 2.336 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.257 -12.973 1.200 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.304 -13.585 3.657 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.652 -12.071 2.845 1.00 0.00 H new ATOM 625 N CYS A 43 5.427 -12.198 4.568 1.00 0.00 N ATOM 626 CA CYS A 43 4.380 -12.964 5.191 1.00 0.00 C ATOM 627 C CYS A 43 3.875 -14.049 4.255 1.00 0.00 C ATOM 628 O CYS A 43 4.615 -14.954 3.868 1.00 0.00 O ATOM 629 CB CYS A 43 3.254 -12.016 5.574 1.00 0.00 C ATOM 630 SG CYS A 43 3.780 -10.595 6.588 1.00 0.00 S ATOM 0 H CYS A 43 5.113 -11.318 4.158 1.00 0.00 H new ATOM 0 HA CYS A 43 4.766 -13.458 6.083 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.783 -11.643 4.664 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.494 -12.575 6.120 1.00 0.00 H new ATOM 635 N SER A 44 2.611 -13.947 3.904 1.00 0.00 N ATOM 636 CA SER A 44 1.979 -14.908 3.019 1.00 0.00 C ATOM 637 C SER A 44 2.286 -14.592 1.558 1.00 0.00 C ATOM 638 O SER A 44 2.132 -13.455 1.112 1.00 0.00 O ATOM 639 CB SER A 44 0.466 -14.926 3.246 1.00 0.00 C ATOM 640 OG SER A 44 0.159 -14.980 4.630 1.00 0.00 O ATOM 0 H SER A 44 1.993 -13.200 4.221 1.00 0.00 H new ATOM 0 HA SER A 44 2.384 -15.894 3.248 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.018 -14.035 2.805 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.029 -15.787 2.739 1.00 0.00 H new ATOM 0 HG SER A 44 -0.814 -14.989 4.749 1.00 0.00 H new