USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -4.34! C(o=-4.3!,f=-3.4!) USER MOD Single : A 19 MET CE :methyl -139:sc= -0.271 (180deg=-1.11) USER MOD Single : A 22 ASN : amide:sc= 0.197 K(o=0.2,f=-6.3!) USER MOD Single : A 23 MET CE :methyl -168:sc= -0.287 (180deg=-0.394) USER MOD Single : A 25 GLN : amide:sc=-0.00318 X(o=-0.0032,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -3.81! C(o=-3.8!,f=-8.7!) USER MOD Single : A 38 ASN : amide:sc= -1.58 K(o=-1.6,f=0.021) USER MOD Single : A 39 LYS NZ :NH3+ -126:sc= -0.912 (180deg=-3.26!) USER MOD Single : A 44 ASN : amide:sc=-0.00975 X(o=-0.0098,f=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.0134 X(o=-0.013,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -3.048 -3.606 9.936 1.00 0.00 N ATOM 78 CA SER A 9 -3.563 -4.943 9.696 1.00 0.00 C ATOM 79 C SER A 9 -2.607 -5.716 8.786 1.00 0.00 C ATOM 80 O SER A 9 -1.856 -5.118 8.017 1.00 0.00 O ATOM 81 CB SER A 9 -4.961 -4.892 9.076 1.00 0.00 C ATOM 82 OG SER A 9 -5.982 -5.120 10.044 1.00 0.00 O ATOM 0 HA SER A 9 -3.639 -5.457 10.654 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.115 -3.920 8.608 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.035 -5.640 8.287 1.00 0.00 H new ATOM 0 HG SER A 9 -6.860 -5.078 9.610 1.00 0.00 H new ATOM 88 N GLU A 10 -2.665 -7.035 8.903 1.00 0.00 N ATOM 89 CA GLU A 10 -1.814 -7.896 8.100 1.00 0.00 C ATOM 90 C GLU A 10 -2.502 -8.240 6.778 1.00 0.00 C ATOM 91 O GLU A 10 -1.838 -8.541 5.787 1.00 0.00 O ATOM 92 CB GLU A 10 -1.437 -9.165 8.868 1.00 0.00 C ATOM 93 CG GLU A 10 0.051 -9.168 9.225 1.00 0.00 C ATOM 94 CD GLU A 10 0.362 -8.112 10.288 1.00 0.00 C ATOM 95 OE1 GLU A 10 0.150 -6.919 9.981 1.00 0.00 O ATOM 96 OE2 GLU A 10 0.806 -8.521 11.382 1.00 0.00 O ATOM 0 H GLU A 10 -3.289 -7.528 9.542 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.893 -7.357 7.878 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.033 -9.234 9.778 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.672 -10.042 8.265 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.339 -10.153 9.591 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.644 -8.975 8.331 1.00 0.00 H new ATOM 103 N GLU A 11 -3.826 -8.184 6.805 1.00 0.00 N ATOM 104 CA GLU A 11 -4.612 -8.486 5.620 1.00 0.00 C ATOM 105 C GLU A 11 -4.551 -7.319 4.632 1.00 0.00 C ATOM 106 O GLU A 11 -4.261 -7.515 3.453 1.00 0.00 O ATOM 107 CB GLU A 11 -6.059 -8.815 5.992 1.00 0.00 C ATOM 108 CG GLU A 11 -6.592 -9.974 5.147 1.00 0.00 C ATOM 109 CD GLU A 11 -7.949 -9.625 4.532 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.766 -9.025 5.264 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.139 -9.967 3.345 1.00 0.00 O ATOM 0 H GLU A 11 -4.374 -7.934 7.628 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.186 -9.367 5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.117 -9.074 7.049 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.685 -7.935 5.845 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.880 -10.210 4.356 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.688 -10.866 5.766 1.00 0.00 H new ATOM 118 N ASP A 12 -4.830 -6.132 5.149 1.00 0.00 N ATOM 119 CA ASP A 12 -4.810 -4.934 4.326 1.00 0.00 C ATOM 120 C ASP A 12 -3.413 -4.752 3.731 1.00 0.00 C ATOM 121 O ASP A 12 -3.270 -4.254 2.616 1.00 0.00 O ATOM 122 CB ASP A 12 -5.137 -3.691 5.156 1.00 0.00 C ATOM 123 CG ASP A 12 -6.618 -3.308 5.193 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.411 -4.051 4.576 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.923 -2.282 5.837 1.00 0.00 O ATOM 0 H ASP A 12 -5.071 -5.974 6.127 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.558 -5.051 3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.794 -3.854 6.178 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.569 -2.849 4.760 1.00 0.00 H new ATOM 130 N LEU A 13 -2.418 -5.165 4.502 1.00 0.00 N ATOM 131 CA LEU A 13 -1.037 -5.054 4.065 1.00 0.00 C ATOM 132 C LEU A 13 -0.792 -6.027 2.910 1.00 0.00 C ATOM 133 O LEU A 13 -0.628 -5.609 1.765 1.00 0.00 O ATOM 134 CB LEU A 13 -0.083 -5.249 5.246 1.00 0.00 C ATOM 135 CG LEU A 13 0.868 -4.087 5.538 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.737 -4.384 6.762 1.00 0.00 C ATOM 137 CD2 LEU A 13 1.710 -3.744 4.307 1.00 0.00 C ATOM 0 H LEU A 13 -2.541 -5.577 5.427 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.837 -4.052 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.677 -5.440 6.140 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.513 -6.143 5.062 1.00 0.00 H new ATOM 0 HG LEU A 13 0.269 -3.207 5.774 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.404 -3.542 6.948 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.099 -4.540 7.632 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.328 -5.282 6.580 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.377 -2.915 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.300 -4.613 4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.053 -3.459 3.485 1.00 0.00 H new ATOM 149 N LYS A 14 -0.774 -7.308 3.250 1.00 0.00 N ATOM 150 CA LYS A 14 -0.552 -8.344 2.256 1.00 0.00 C ATOM 151 C LYS A 14 -1.290 -7.974 0.967 1.00 0.00 C ATOM 152 O LYS A 14 -0.849 -8.324 -0.126 1.00 0.00 O ATOM 153 CB LYS A 14 -0.939 -9.714 2.815 1.00 0.00 C ATOM 154 CG LYS A 14 0.303 -10.560 3.101 1.00 0.00 C ATOM 155 CD LYS A 14 0.657 -11.438 1.899 1.00 0.00 C ATOM 156 CE LYS A 14 2.142 -11.317 1.551 1.00 0.00 C ATOM 157 NZ LYS A 14 2.887 -12.500 2.036 1.00 0.00 N ATOM 0 H LYS A 14 -0.910 -7.652 4.201 1.00 0.00 H new ATOM 0 HA LYS A 14 0.507 -8.414 2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.516 -9.587 3.731 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.581 -10.233 2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.144 -9.909 3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.127 -11.187 3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.415 -12.478 2.120 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.053 -11.145 1.040 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.262 -11.222 0.472 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.554 -10.412 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.893 -12.401 1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.787 -12.574 3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.505 -13.358 1.589 1.00 0.00 H new ATOM 171 N ALA A 15 -2.400 -7.272 1.139 1.00 0.00 N ATOM 172 CA ALA A 15 -3.202 -6.851 0.003 1.00 0.00 C ATOM 173 C ALA A 15 -2.369 -5.932 -0.892 1.00 0.00 C ATOM 174 O ALA A 15 -2.154 -6.232 -2.066 1.00 0.00 O ATOM 175 CB ALA A 15 -4.480 -6.175 0.504 1.00 0.00 C ATOM 0 H ALA A 15 -2.763 -6.984 2.048 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.501 -7.711 -0.596 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.082 -5.859 -0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.050 -6.879 1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.219 -5.305 1.107 1.00 0.00 H new ATOM 181 N ILE A 16 -1.922 -4.832 -0.305 1.00 0.00 N ATOM 182 CA ILE A 16 -1.117 -3.868 -1.035 1.00 0.00 C ATOM 183 C ILE A 16 0.073 -4.585 -1.676 1.00 0.00 C ATOM 184 O ILE A 16 0.292 -4.478 -2.882 1.00 0.00 O ATOM 185 CB ILE A 16 -0.716 -2.705 -0.125 1.00 0.00 C ATOM 186 CG1 ILE A 16 -1.952 -1.998 0.437 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.218 -1.736 -0.852 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.571 -1.052 1.577 1.00 0.00 C ATOM 0 H ILE A 16 -2.102 -4.587 0.669 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.696 -3.424 -1.844 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.163 -3.109 0.723 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.447 -1.437 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.667 -2.738 0.797 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.487 -0.919 -0.183 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.120 -2.264 -1.162 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.287 -1.334 -1.730 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.467 -0.562 1.958 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.099 -1.620 2.379 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.875 -0.299 1.207 1.00 0.00 H new ATOM 200 N GLN A 17 0.812 -5.301 -0.841 1.00 0.00 N ATOM 201 CA GLN A 17 1.974 -6.036 -1.310 1.00 0.00 C ATOM 202 C GLN A 17 1.691 -6.658 -2.679 1.00 0.00 C ATOM 203 O GLN A 17 2.466 -6.483 -3.617 1.00 0.00 O ATOM 204 CB GLN A 17 2.394 -7.103 -0.298 1.00 0.00 C ATOM 205 CG GLN A 17 3.824 -6.865 0.189 1.00 0.00 C ATOM 206 CD GLN A 17 4.805 -7.811 -0.507 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.991 -8.951 -0.116 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.422 -7.274 -1.556 1.00 0.00 N ATOM 0 H GLN A 17 0.628 -5.388 0.159 1.00 0.00 H new ATOM 0 HA GLN A 17 2.804 -5.337 -1.415 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.711 -7.093 0.551 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.321 -8.090 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.111 -5.831 -0.005 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.874 -7.013 1.268 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.219 -6.313 -1.830 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.098 -7.824 -2.087 1.00 0.00 H new ATOM 217 N ASP A 18 0.577 -7.373 -2.749 1.00 0.00 N ATOM 218 CA ASP A 18 0.182 -8.022 -3.987 1.00 0.00 C ATOM 219 C ASP A 18 0.187 -6.996 -5.122 1.00 0.00 C ATOM 220 O ASP A 18 0.736 -7.252 -6.193 1.00 0.00 O ATOM 221 CB ASP A 18 -1.231 -8.600 -3.880 1.00 0.00 C ATOM 222 CG ASP A 18 -1.738 -9.308 -5.138 1.00 0.00 C ATOM 223 OD1 ASP A 18 -1.876 -8.609 -6.165 1.00 0.00 O ATOM 224 OD2 ASP A 18 -1.977 -10.531 -5.043 1.00 0.00 O ATOM 0 H ASP A 18 -0.064 -7.517 -1.968 1.00 0.00 H new ATOM 0 HA ASP A 18 0.889 -8.828 -4.184 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.257 -9.305 -3.049 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.920 -7.792 -3.634 1.00 0.00 H new ATOM 229 N MET A 19 -0.429 -5.855 -4.848 1.00 0.00 N ATOM 230 CA MET A 19 -0.502 -4.789 -5.832 1.00 0.00 C ATOM 231 C MET A 19 0.893 -4.256 -6.167 1.00 0.00 C ATOM 232 O MET A 19 1.179 -3.937 -7.320 1.00 0.00 O ATOM 233 CB MET A 19 -1.367 -3.650 -5.288 1.00 0.00 C ATOM 234 CG MET A 19 -2.850 -3.910 -5.561 1.00 0.00 C ATOM 235 SD MET A 19 -3.385 -2.964 -6.977 1.00 0.00 S ATOM 236 CE MET A 19 -3.236 -1.311 -6.321 1.00 0.00 C ATOM 0 H MET A 19 -0.882 -5.646 -3.958 1.00 0.00 H new ATOM 0 HA MET A 19 -0.946 -5.190 -6.743 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.204 -3.545 -4.215 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.068 -2.709 -5.750 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.014 -4.973 -5.740 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.442 -3.639 -4.687 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.090 -0.714 -6.642 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.211 -1.353 -5.232 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.316 -0.856 -6.688 1.00 0.00 H new ATOM 246 N PHE A 20 1.723 -4.175 -5.138 1.00 0.00 N ATOM 247 CA PHE A 20 3.081 -3.686 -5.308 1.00 0.00 C ATOM 248 C PHE A 20 4.092 -4.645 -4.677 1.00 0.00 C ATOM 249 O PHE A 20 4.631 -4.367 -3.606 1.00 0.00 O ATOM 250 CB PHE A 20 3.163 -2.335 -4.595 1.00 0.00 C ATOM 251 CG PHE A 20 2.087 -1.337 -5.029 1.00 0.00 C ATOM 252 CD1 PHE A 20 2.089 -0.843 -6.296 1.00 0.00 C ATOM 253 CD2 PHE A 20 1.130 -0.943 -4.147 1.00 0.00 C ATOM 254 CE1 PHE A 20 1.091 0.083 -6.698 1.00 0.00 C ATOM 255 CE2 PHE A 20 0.132 -0.016 -4.549 1.00 0.00 C ATOM 256 CZ PHE A 20 0.133 0.477 -5.816 1.00 0.00 C ATOM 0 H PHE A 20 1.482 -4.440 -4.183 1.00 0.00 H new ATOM 0 HA PHE A 20 3.315 -3.600 -6.369 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.082 -2.497 -3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.145 -1.898 -4.778 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.850 -1.155 -6.996 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.129 -1.335 -3.141 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.092 0.475 -7.704 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.628 0.297 -3.848 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.626 1.181 -6.122 1.00 0.00 H new ATOM 266 N PRO A 21 4.326 -5.783 -5.384 1.00 0.00 N ATOM 267 CA PRO A 21 5.263 -6.784 -4.904 1.00 0.00 C ATOM 268 C PRO A 21 6.708 -6.323 -5.103 1.00 0.00 C ATOM 269 O PRO A 21 7.581 -6.638 -4.296 1.00 0.00 O ATOM 270 CB PRO A 21 4.928 -8.043 -5.686 1.00 0.00 C ATOM 271 CG PRO A 21 4.134 -7.583 -6.898 1.00 0.00 C ATOM 272 CD PRO A 21 3.706 -6.145 -6.655 1.00 0.00 C ATOM 0 HA PRO A 21 5.176 -6.962 -3.832 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.834 -8.567 -5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.347 -8.737 -5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.740 -7.654 -7.801 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.263 -8.221 -7.048 1.00 0.00 H new ATOM 0 HD2 PRO A 21 4.041 -5.491 -7.460 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.621 -6.058 -6.605 1.00 0.00 H new ATOM 280 N ASN A 22 6.916 -5.583 -6.183 1.00 0.00 N ATOM 281 CA ASN A 22 8.240 -5.075 -6.499 1.00 0.00 C ATOM 282 C ASN A 22 8.716 -4.166 -5.364 1.00 0.00 C ATOM 283 O ASN A 22 9.864 -4.258 -4.930 1.00 0.00 O ATOM 284 CB ASN A 22 8.221 -4.252 -7.788 1.00 0.00 C ATOM 285 CG ASN A 22 6.970 -3.374 -7.860 1.00 0.00 C ATOM 286 OD1 ASN A 22 5.847 -3.840 -7.770 1.00 0.00 O ATOM 287 ND2 ASN A 22 7.227 -2.080 -8.027 1.00 0.00 N ATOM 0 H ASN A 22 6.189 -5.323 -6.850 1.00 0.00 H new ATOM 0 HA ASN A 22 8.907 -5.927 -6.626 1.00 0.00 H new ATOM 0 HB2 ASN A 22 9.112 -3.626 -7.837 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.252 -4.919 -8.650 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.459 -1.411 -8.087 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.192 -1.756 -8.095 1.00 0.00 H new ATOM 294 N MET A 23 7.811 -3.308 -4.916 1.00 0.00 N ATOM 295 CA MET A 23 8.125 -2.383 -3.841 1.00 0.00 C ATOM 296 C MET A 23 8.645 -3.129 -2.610 1.00 0.00 C ATOM 297 O MET A 23 8.700 -4.358 -2.602 1.00 0.00 O ATOM 298 CB MET A 23 6.870 -1.592 -3.466 1.00 0.00 C ATOM 299 CG MET A 23 6.584 -0.498 -4.496 1.00 0.00 C ATOM 300 SD MET A 23 7.485 0.985 -4.079 1.00 0.00 S ATOM 301 CE MET A 23 6.431 1.637 -2.794 1.00 0.00 C ATOM 0 H MET A 23 6.860 -3.234 -5.278 1.00 0.00 H new ATOM 0 HA MET A 23 8.904 -1.704 -4.187 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.017 -2.267 -3.400 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.999 -1.144 -2.481 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.871 -0.840 -5.491 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.515 -0.287 -4.527 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.725 2.662 -2.568 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.395 1.623 -3.131 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.529 1.025 -1.897 1.00 0.00 H new ATOM 311 N ASP A 24 9.014 -2.354 -1.600 1.00 0.00 N ATOM 312 CA ASP A 24 9.528 -2.926 -0.368 1.00 0.00 C ATOM 313 C ASP A 24 8.380 -3.093 0.630 1.00 0.00 C ATOM 314 O ASP A 24 7.629 -2.152 0.881 1.00 0.00 O ATOM 315 CB ASP A 24 10.577 -2.012 0.268 1.00 0.00 C ATOM 316 CG ASP A 24 11.915 -1.950 -0.472 1.00 0.00 C ATOM 317 OD1 ASP A 24 11.990 -2.561 -1.560 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.832 -1.294 0.067 1.00 0.00 O ATOM 0 H ASP A 24 8.967 -1.335 -1.610 1.00 0.00 H new ATOM 0 HA ASP A 24 9.984 -3.887 -0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.168 -1.004 0.332 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.759 -2.348 1.289 1.00 0.00 H new ATOM 323 N GLN A 25 8.279 -4.298 1.171 1.00 0.00 N ATOM 324 CA GLN A 25 7.235 -4.601 2.135 1.00 0.00 C ATOM 325 C GLN A 25 7.310 -3.635 3.319 1.00 0.00 C ATOM 326 O GLN A 25 6.329 -2.967 3.643 1.00 0.00 O ATOM 327 CB GLN A 25 7.327 -6.053 2.606 1.00 0.00 C ATOM 328 CG GLN A 25 6.839 -7.014 1.520 1.00 0.00 C ATOM 329 CD GLN A 25 7.785 -8.208 1.378 1.00 0.00 C ATOM 330 OE1 GLN A 25 7.830 -9.099 2.210 1.00 0.00 O ATOM 331 NE2 GLN A 25 8.536 -8.175 0.281 1.00 0.00 N ATOM 0 H GLN A 25 8.903 -5.076 0.960 1.00 0.00 H new ATOM 0 HA GLN A 25 6.269 -4.473 1.647 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.358 -6.289 2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.730 -6.185 3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.837 -7.367 1.765 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.768 -6.487 0.569 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.448 -7.398 -0.374 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.200 -8.926 0.095 1.00 0.00 H new ATOM 340 N GLU A 26 8.483 -3.591 3.933 1.00 0.00 N ATOM 341 CA GLU A 26 8.699 -2.718 5.074 1.00 0.00 C ATOM 342 C GLU A 26 8.164 -1.315 4.778 1.00 0.00 C ATOM 343 O GLU A 26 7.651 -0.642 5.670 1.00 0.00 O ATOM 344 CB GLU A 26 10.180 -2.670 5.455 1.00 0.00 C ATOM 345 CG GLU A 26 10.604 -3.955 6.170 1.00 0.00 C ATOM 346 CD GLU A 26 11.733 -3.681 7.166 1.00 0.00 C ATOM 347 OE1 GLU A 26 11.648 -2.637 7.848 1.00 0.00 O ATOM 348 OE2 GLU A 26 12.655 -4.523 7.222 1.00 0.00 O ATOM 0 H GLU A 26 9.294 -4.146 3.662 1.00 0.00 H new ATOM 0 HA GLU A 26 8.151 -3.123 5.925 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.785 -2.531 4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.365 -1.812 6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.749 -4.384 6.693 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.932 -4.692 5.437 1.00 0.00 H new ATOM 355 N VAL A 27 8.301 -0.917 3.522 1.00 0.00 N ATOM 356 CA VAL A 27 7.837 0.393 3.097 1.00 0.00 C ATOM 357 C VAL A 27 6.308 0.396 3.045 1.00 0.00 C ATOM 358 O VAL A 27 5.665 1.252 3.650 1.00 0.00 O ATOM 359 CB VAL A 27 8.481 0.768 1.761 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.906 2.080 1.224 1.00 0.00 C ATOM 361 CG2 VAL A 27 10.004 0.848 1.889 1.00 0.00 C ATOM 0 H VAL A 27 8.727 -1.479 2.785 1.00 0.00 H new ATOM 0 HA VAL A 27 8.139 1.156 3.814 1.00 0.00 H new ATOM 0 HB VAL A 27 8.246 -0.019 1.044 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.381 2.323 0.274 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.831 1.973 1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.095 2.880 1.940 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.437 1.116 0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.268 1.604 2.628 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.394 -0.120 2.205 1.00 0.00 H new ATOM 371 N ILE A 28 5.770 -0.572 2.317 1.00 0.00 N ATOM 372 CA ILE A 28 4.329 -0.691 2.178 1.00 0.00 C ATOM 373 C ILE A 28 3.687 -0.706 3.567 1.00 0.00 C ATOM 374 O ILE A 28 2.559 -0.247 3.738 1.00 0.00 O ATOM 375 CB ILE A 28 3.972 -1.908 1.322 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.329 -1.670 -0.146 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.502 -2.291 1.500 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.560 -2.994 -0.876 1.00 0.00 C ATOM 0 H ILE A 28 6.307 -1.281 1.817 1.00 0.00 H new ATOM 0 HA ILE A 28 3.924 0.172 1.649 1.00 0.00 H new ATOM 0 HB ILE A 28 4.569 -2.753 1.665 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.526 -1.117 -0.634 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.226 -1.054 -0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.275 -3.159 0.881 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.313 -2.532 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.869 -1.455 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.812 -2.796 -1.918 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.379 -3.534 -0.401 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.653 -3.597 -0.831 1.00 0.00 H new ATOM 390 N ARG A 29 4.433 -1.239 4.523 1.00 0.00 N ATOM 391 CA ARG A 29 3.951 -1.320 5.891 1.00 0.00 C ATOM 392 C ARG A 29 4.224 -0.008 6.629 1.00 0.00 C ATOM 393 O ARG A 29 3.551 0.310 7.608 1.00 0.00 O ATOM 394 CB ARG A 29 4.623 -2.470 6.645 1.00 0.00 C ATOM 395 CG ARG A 29 4.728 -2.158 8.139 1.00 0.00 C ATOM 396 CD ARG A 29 4.998 -3.430 8.947 1.00 0.00 C ATOM 397 NE ARG A 29 6.273 -3.299 9.686 1.00 0.00 N ATOM 398 CZ ARG A 29 6.743 -4.216 10.542 1.00 0.00 C ATOM 399 NH1 ARG A 29 6.045 -5.337 10.772 1.00 0.00 N ATOM 400 NH2 ARG A 29 7.910 -4.013 11.168 1.00 0.00 N ATOM 0 H ARG A 29 5.368 -1.619 4.377 1.00 0.00 H new ATOM 0 HA ARG A 29 2.877 -1.503 5.853 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.052 -3.387 6.501 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.618 -2.646 6.236 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.529 -1.438 8.309 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.804 -1.694 8.483 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.180 -3.608 9.645 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.041 -4.292 8.281 1.00 0.00 H new ATOM 0 HE ARG A 29 6.829 -2.458 9.534 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.157 -5.491 10.295 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.402 -6.036 11.424 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.441 -3.160 10.993 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.267 -4.712 11.820 1.00 0.00 H new ATOM 414 N SER A 30 5.214 0.719 6.131 1.00 0.00 N ATOM 415 CA SER A 30 5.584 1.990 6.730 1.00 0.00 C ATOM 416 C SER A 30 4.585 3.074 6.319 1.00 0.00 C ATOM 417 O SER A 30 4.543 4.145 6.922 1.00 0.00 O ATOM 418 CB SER A 30 7.003 2.396 6.327 1.00 0.00 C ATOM 419 OG SER A 30 7.792 2.768 7.454 1.00 0.00 O ATOM 0 H SER A 30 5.771 0.452 5.319 1.00 0.00 H new ATOM 0 HA SER A 30 5.561 1.876 7.814 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.483 1.568 5.806 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.956 3.229 5.626 1.00 0.00 H new ATOM 0 HG SER A 30 8.691 3.019 7.155 1.00 0.00 H new ATOM 425 N VAL A 31 3.806 2.757 5.295 1.00 0.00 N ATOM 426 CA VAL A 31 2.810 3.691 4.796 1.00 0.00 C ATOM 427 C VAL A 31 1.470 3.414 5.481 1.00 0.00 C ATOM 428 O VAL A 31 0.833 4.330 6.000 1.00 0.00 O ATOM 429 CB VAL A 31 2.731 3.606 3.270 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.605 4.489 2.730 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.071 3.973 2.631 1.00 0.00 C ATOM 0 H VAL A 31 3.844 1.867 4.797 1.00 0.00 H new ATOM 0 HA VAL A 31 3.092 4.716 5.036 1.00 0.00 H new ATOM 0 HB VAL A 31 2.504 2.574 3.003 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.570 4.411 1.643 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.653 4.161 3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.788 5.526 3.013 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.988 3.905 1.546 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.341 4.991 2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.841 3.285 2.980 1.00 0.00 H new ATOM 441 N LEU A 32 1.081 2.148 5.459 1.00 0.00 N ATOM 442 CA LEU A 32 -0.172 1.739 6.072 1.00 0.00 C ATOM 443 C LEU A 32 -0.222 2.252 7.512 1.00 0.00 C ATOM 444 O LEU A 32 -1.256 2.740 7.965 1.00 0.00 O ATOM 445 CB LEU A 32 -0.358 0.225 5.951 1.00 0.00 C ATOM 446 CG LEU A 32 -1.442 -0.390 6.839 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.800 -0.378 6.134 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.045 -1.795 7.295 1.00 0.00 C ATOM 0 H LEU A 32 1.611 1.392 5.026 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.017 2.184 5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.590 -0.011 4.912 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.591 -0.258 6.183 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.539 0.224 7.735 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.553 -0.821 6.787 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.080 0.649 5.901 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.736 -0.954 5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.832 -2.209 7.925 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.903 -2.434 6.423 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.116 -1.744 7.863 1.00 0.00 H new ATOM 460 N GLU A 33 0.909 2.125 8.192 1.00 0.00 N ATOM 461 CA GLU A 33 1.007 2.570 9.571 1.00 0.00 C ATOM 462 C GLU A 33 0.933 4.096 9.643 1.00 0.00 C ATOM 463 O GLU A 33 0.272 4.648 10.522 1.00 0.00 O ATOM 464 CB GLU A 33 2.289 2.051 10.225 1.00 0.00 C ATOM 465 CG GLU A 33 1.982 0.937 11.227 1.00 0.00 C ATOM 466 CD GLU A 33 2.242 1.402 12.661 1.00 0.00 C ATOM 467 OE1 GLU A 33 3.425 1.370 13.063 1.00 0.00 O ATOM 468 OE2 GLU A 33 1.251 1.780 13.323 1.00 0.00 O ATOM 0 H GLU A 33 1.765 1.720 7.813 1.00 0.00 H new ATOM 0 HA GLU A 33 0.164 2.159 10.126 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.967 1.678 9.458 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.800 2.870 10.732 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.942 0.627 11.124 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.598 0.065 11.006 1.00 0.00 H new ATOM 475 N ALA A 34 1.620 4.735 8.708 1.00 0.00 N ATOM 476 CA ALA A 34 1.640 6.187 8.654 1.00 0.00 C ATOM 477 C ALA A 34 0.306 6.691 8.100 1.00 0.00 C ATOM 478 O ALA A 34 0.027 7.888 8.139 1.00 0.00 O ATOM 479 CB ALA A 34 2.832 6.650 7.814 1.00 0.00 C ATOM 0 H ALA A 34 2.167 4.274 7.981 1.00 0.00 H new ATOM 0 HA ALA A 34 1.762 6.607 9.653 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.847 7.739 7.773 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.757 6.291 8.266 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.742 6.250 6.804 1.00 0.00 H new ATOM 485 N GLN A 35 -0.483 5.752 7.598 1.00 0.00 N ATOM 486 CA GLN A 35 -1.781 6.087 7.037 1.00 0.00 C ATOM 487 C GLN A 35 -2.898 5.640 7.982 1.00 0.00 C ATOM 488 O GLN A 35 -3.948 5.183 7.534 1.00 0.00 O ATOM 489 CB GLN A 35 -1.955 5.466 5.650 1.00 0.00 C ATOM 490 CG GLN A 35 -1.006 6.112 4.637 1.00 0.00 C ATOM 491 CD GLN A 35 -1.451 7.536 4.300 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.619 7.815 4.085 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.457 8.420 4.267 1.00 0.00 N ATOM 0 H GLN A 35 -0.248 4.760 7.568 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.839 7.170 6.924 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.764 4.394 5.701 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.986 5.590 5.319 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.006 6.130 5.041 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.976 5.512 3.728 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.499 8.120 4.457 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.651 9.398 4.052 1.00 0.00 H new ATOM 502 N ARG A 36 -2.633 5.788 9.272 1.00 0.00 N ATOM 503 CA ARG A 36 -3.604 5.405 10.283 1.00 0.00 C ATOM 504 C ARG A 36 -4.208 4.040 9.950 1.00 0.00 C ATOM 505 O ARG A 36 -5.335 3.742 10.344 1.00 0.00 O ATOM 506 CB ARG A 36 -4.726 6.439 10.390 1.00 0.00 C ATOM 507 CG ARG A 36 -4.264 7.671 11.172 1.00 0.00 C ATOM 508 CD ARG A 36 -4.515 7.495 12.670 1.00 0.00 C ATOM 509 NE ARG A 36 -3.418 8.118 13.444 1.00 0.00 N ATOM 510 CZ ARG A 36 -3.099 7.780 14.701 1.00 0.00 C ATOM 511 NH1 ARG A 36 -3.791 6.823 15.333 1.00 0.00 N ATOM 512 NH2 ARG A 36 -2.088 8.400 15.325 1.00 0.00 N ATOM 0 H ARG A 36 -1.761 6.168 9.640 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.083 5.352 11.239 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.047 6.737 9.392 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.590 5.994 10.883 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.202 7.841 10.995 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.793 8.554 10.812 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.467 7.949 12.943 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.586 6.435 12.913 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.870 8.851 12.992 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.561 6.352 14.858 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.548 6.566 16.290 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.562 9.129 14.843 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.845 8.143 16.282 1.00 0.00 H new ATOM 526 N GLY A 37 -3.432 3.245 9.227 1.00 0.00 N ATOM 527 CA GLY A 37 -3.877 1.919 8.835 1.00 0.00 C ATOM 528 C GLY A 37 -4.964 1.999 7.762 1.00 0.00 C ATOM 529 O GLY A 37 -5.946 1.260 7.811 1.00 0.00 O ATOM 0 H GLY A 37 -2.498 3.494 8.903 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.031 1.345 8.458 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.260 1.388 9.706 1.00 0.00 H new ATOM 533 N ASN A 38 -4.751 2.902 6.816 1.00 0.00 N ATOM 534 CA ASN A 38 -5.700 3.089 5.732 1.00 0.00 C ATOM 535 C ASN A 38 -5.079 2.593 4.425 1.00 0.00 C ATOM 536 O ASN A 38 -4.243 3.275 3.833 1.00 0.00 O ATOM 537 CB ASN A 38 -6.053 4.567 5.557 1.00 0.00 C ATOM 538 CG ASN A 38 -7.491 4.733 5.062 1.00 0.00 C ATOM 539 OD1 ASN A 38 -8.304 5.423 5.655 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.759 4.064 3.944 1.00 0.00 N ATOM 0 H ASN A 38 -3.935 3.512 6.778 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.603 2.529 5.975 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.929 5.089 6.506 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.365 5.027 4.848 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.691 4.111 3.533 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.032 3.504 3.498 1.00 0.00 H new ATOM 547 N LYS A 39 -5.512 1.411 4.012 1.00 0.00 N ATOM 548 CA LYS A 39 -5.008 0.816 2.786 1.00 0.00 C ATOM 549 C LYS A 39 -5.173 1.813 1.636 1.00 0.00 C ATOM 550 O LYS A 39 -4.188 2.242 1.037 1.00 0.00 O ATOM 551 CB LYS A 39 -5.680 -0.534 2.530 1.00 0.00 C ATOM 552 CG LYS A 39 -4.947 -1.313 1.436 1.00 0.00 C ATOM 553 CD LYS A 39 -5.653 -2.637 1.139 1.00 0.00 C ATOM 554 CE LYS A 39 -6.939 -2.407 0.342 1.00 0.00 C ATOM 555 NZ LYS A 39 -8.066 -2.106 1.253 1.00 0.00 N ATOM 0 H LYS A 39 -6.206 0.849 4.505 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.943 0.604 2.875 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.693 -1.118 3.450 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.718 -0.378 2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.897 -0.712 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.921 -1.506 1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.986 -3.291 0.578 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.887 -3.146 2.074 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.798 -1.582 -0.357 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.169 -3.292 -0.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.851 -2.760 1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.755 -2.218 2.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.385 -1.128 1.099 1.00 0.00 H new ATOM 569 N ASP A 40 -6.424 2.151 1.363 1.00 0.00 N ATOM 570 CA ASP A 40 -6.730 3.088 0.296 1.00 0.00 C ATOM 571 C ASP A 40 -5.725 4.241 0.332 1.00 0.00 C ATOM 572 O ASP A 40 -5.004 4.472 -0.637 1.00 0.00 O ATOM 573 CB ASP A 40 -8.132 3.678 0.465 1.00 0.00 C ATOM 574 CG ASP A 40 -9.063 3.486 -0.733 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.733 4.040 -1.804 1.00 0.00 O ATOM 576 OD2 ASP A 40 -10.085 2.789 -0.552 1.00 0.00 O ATOM 0 H ASP A 40 -7.238 1.793 1.862 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.677 2.550 -0.650 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.596 3.227 1.342 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.039 4.745 0.666 1.00 0.00 H new ATOM 581 N ALA A 41 -5.710 4.935 1.461 1.00 0.00 N ATOM 582 CA ALA A 41 -4.805 6.059 1.636 1.00 0.00 C ATOM 583 C ALA A 41 -3.380 5.618 1.298 1.00 0.00 C ATOM 584 O ALA A 41 -2.653 6.331 0.608 1.00 0.00 O ATOM 585 CB ALA A 41 -4.927 6.594 3.064 1.00 0.00 C ATOM 0 H ALA A 41 -6.310 4.741 2.263 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.067 6.872 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.249 7.437 3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.951 6.921 3.244 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.668 5.806 3.771 1.00 0.00 H new ATOM 591 N ALA A 42 -3.023 4.445 1.800 1.00 0.00 N ATOM 592 CA ALA A 42 -1.697 3.900 1.559 1.00 0.00 C ATOM 593 C ALA A 42 -1.495 3.706 0.055 1.00 0.00 C ATOM 594 O ALA A 42 -0.616 4.326 -0.541 1.00 0.00 O ATOM 595 CB ALA A 42 -1.531 2.596 2.343 1.00 0.00 C ATOM 0 H ALA A 42 -3.628 3.857 2.372 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.929 4.590 1.908 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.537 2.187 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.654 2.793 3.408 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.283 1.878 2.018 1.00 0.00 H new ATOM 601 N ILE A 43 -2.324 2.844 -0.515 1.00 0.00 N ATOM 602 CA ILE A 43 -2.247 2.561 -1.938 1.00 0.00 C ATOM 603 C ILE A 43 -2.031 3.868 -2.702 1.00 0.00 C ATOM 604 O ILE A 43 -1.156 3.951 -3.563 1.00 0.00 O ATOM 605 CB ILE A 43 -3.479 1.777 -2.395 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.442 0.341 -1.867 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.624 1.824 -3.918 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.763 -0.379 -2.146 1.00 0.00 C ATOM 0 H ILE A 43 -3.052 2.332 -0.017 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.392 1.920 -2.154 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.364 2.253 -1.972 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.621 -0.202 -2.336 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.247 0.349 -0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.507 1.259 -4.217 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.729 2.860 -4.242 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.740 1.387 -4.381 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.711 -1.397 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.578 0.153 -1.655 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.943 -0.406 -3.221 1.00 0.00 H new ATOM 620 N ASN A 44 -2.845 4.857 -2.362 1.00 0.00 N ATOM 621 CA ASN A 44 -2.754 6.157 -3.005 1.00 0.00 C ATOM 622 C ASN A 44 -1.385 6.773 -2.709 1.00 0.00 C ATOM 623 O ASN A 44 -0.748 7.335 -3.598 1.00 0.00 O ATOM 624 CB ASN A 44 -3.827 7.110 -2.476 1.00 0.00 C ATOM 625 CG ASN A 44 -4.804 7.506 -3.584 1.00 0.00 C ATOM 626 OD1 ASN A 44 -4.477 8.239 -4.503 1.00 0.00 O ATOM 627 ND2 ASN A 44 -6.019 6.982 -3.447 1.00 0.00 N ATOM 0 H ASN A 44 -3.571 4.784 -1.649 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.896 6.014 -4.076 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.371 6.634 -1.660 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.355 8.003 -2.066 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.743 7.187 -4.136 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.226 6.376 -2.653 1.00 0.00 H new ATOM 634 N SER A 45 -0.974 6.647 -1.456 1.00 0.00 N ATOM 635 CA SER A 45 0.308 7.185 -1.031 1.00 0.00 C ATOM 636 C SER A 45 1.442 6.502 -1.798 1.00 0.00 C ATOM 637 O SER A 45 2.325 7.170 -2.332 1.00 0.00 O ATOM 638 CB SER A 45 0.505 7.011 0.476 1.00 0.00 C ATOM 639 OG SER A 45 1.348 8.022 1.024 1.00 0.00 O ATOM 0 H SER A 45 -1.506 6.180 -0.721 1.00 0.00 H new ATOM 0 HA SER A 45 0.322 8.253 -1.251 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.464 7.038 0.974 1.00 0.00 H new ATOM 0 HB3 SER A 45 0.938 6.031 0.674 1.00 0.00 H new ATOM 0 HG SER A 45 1.448 7.877 1.988 1.00 0.00 H new ATOM 645 N LEU A 46 1.381 5.179 -1.827 1.00 0.00 N ATOM 646 CA LEU A 46 2.392 4.398 -2.519 1.00 0.00 C ATOM 647 C LEU A 46 2.381 4.761 -4.005 1.00 0.00 C ATOM 648 O LEU A 46 3.425 5.063 -4.581 1.00 0.00 O ATOM 649 CB LEU A 46 2.193 2.905 -2.249 1.00 0.00 C ATOM 650 CG LEU A 46 2.485 2.436 -0.822 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.443 1.417 -0.356 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.911 1.894 -0.704 1.00 0.00 C ATOM 0 H LEU A 46 0.647 4.628 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 46 3.385 4.637 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.162 2.647 -2.491 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.831 2.344 -2.932 1.00 0.00 H new ATOM 0 HG LEU A 46 2.412 3.297 -0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.674 1.100 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.453 1.873 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.459 0.551 -1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 46 4.093 1.568 0.320 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.037 1.050 -1.382 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.621 2.678 -0.966 1.00 0.00 H new ATOM 664 N LEU A 47 1.190 4.719 -4.584 1.00 0.00 N ATOM 665 CA LEU A 47 1.030 5.040 -5.992 1.00 0.00 C ATOM 666 C LEU A 47 1.903 6.249 -6.337 1.00 0.00 C ATOM 667 O LEU A 47 2.792 6.155 -7.182 1.00 0.00 O ATOM 668 CB LEU A 47 -0.449 5.232 -6.333 1.00 0.00 C ATOM 669 CG LEU A 47 -1.061 4.191 -7.273 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.490 4.575 -7.660 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.174 3.971 -8.500 1.00 0.00 C ATOM 0 H LEU A 47 0.326 4.467 -4.103 1.00 0.00 H new ATOM 0 HA LEU A 47 1.371 4.212 -6.613 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.019 5.233 -5.404 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.573 6.217 -6.784 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.116 3.241 -6.741 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.902 3.819 -8.328 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.105 4.640 -6.762 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.483 5.541 -8.165 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.632 3.227 -9.151 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.064 4.910 -9.043 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.807 3.619 -8.181 1.00 0.00 H new ATOM 683 N GLN A 48 1.618 7.355 -5.666 1.00 0.00 N ATOM 684 CA GLN A 48 2.365 8.580 -5.892 1.00 0.00 C ATOM 685 C GLN A 48 3.846 8.366 -5.571 1.00 0.00 C ATOM 686 O GLN A 48 4.705 8.554 -6.431 1.00 0.00 O ATOM 687 CB GLN A 48 1.788 9.734 -5.070 1.00 0.00 C ATOM 688 CG GLN A 48 1.421 10.918 -5.968 1.00 0.00 C ATOM 689 CD GLN A 48 2.481 12.018 -5.886 1.00 0.00 C ATOM 690 OE1 GLN A 48 2.877 12.456 -4.818 1.00 0.00 O ATOM 691 NE2 GLN A 48 2.917 12.438 -7.070 1.00 0.00 N ATOM 0 H GLN A 48 0.880 7.428 -4.966 1.00 0.00 H new ATOM 0 HA GLN A 48 2.276 8.847 -6.945 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.904 9.394 -4.531 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.515 10.052 -4.322 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.322 10.580 -6.999 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.452 11.319 -5.670 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.543 12.028 -7.926 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.626 13.170 -7.122 1.00 0.00 H new