USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=4 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 Set 1.1: A 17 GLN : amide:sc= -1.83 X(o=-2.9,f=-2.7) USER MOD Set 1.2: A 25 GLN : amide:sc= -1.02 X(o=-2.9,f=-2.7) 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 19 MET CE :methyl -139:sc= -0.2 (180deg=-0.875) USER MOD Single : A 22 ASN : amide:sc= -0.321 K(o=-0.32,f=-5.5!) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -28:sc= 0.113 USER MOD Single : A 35 GLN : amide:sc= -1.72! C(o=-1.7!,f=-4.7!) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.318 K(o=-0.32,f=-1.3!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -3.462 -3.477 10.037 1.00 0.00 N ATOM 78 CA SER A 9 -3.678 -4.910 9.932 1.00 0.00 C ATOM 79 C SER A 9 -2.702 -5.514 8.920 1.00 0.00 C ATOM 80 O SER A 9 -2.175 -4.807 8.063 1.00 0.00 O ATOM 81 CB SER A 9 -5.121 -5.221 9.528 1.00 0.00 C ATOM 82 OG SER A 9 -5.545 -6.496 10.002 1.00 0.00 O ATOM 0 HA SER A 9 -3.499 -5.355 10.911 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.782 -4.449 9.922 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.208 -5.191 8.442 1.00 0.00 H new ATOM 0 HG SER A 9 -6.471 -6.656 9.725 1.00 0.00 H new ATOM 88 N GLU A 10 -2.491 -6.815 9.054 1.00 0.00 N ATOM 89 CA GLU A 10 -1.587 -7.522 8.162 1.00 0.00 C ATOM 90 C GLU A 10 -2.317 -7.930 6.881 1.00 0.00 C ATOM 91 O GLU A 10 -1.691 -8.114 5.838 1.00 0.00 O ATOM 92 CB GLU A 10 -0.974 -8.740 8.855 1.00 0.00 C ATOM 93 CG GLU A 10 0.541 -8.584 8.999 1.00 0.00 C ATOM 94 CD GLU A 10 1.227 -8.603 7.631 1.00 0.00 C ATOM 95 OE1 GLU A 10 1.166 -9.669 6.981 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.796 -7.552 7.267 1.00 0.00 O ATOM 0 H GLU A 10 -2.930 -7.398 9.766 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.772 -6.849 7.894 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.425 -8.868 9.839 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.198 -9.640 8.282 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.767 -7.648 9.510 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.936 -9.389 9.619 1.00 0.00 H new ATOM 103 N GLU A 11 -3.630 -8.059 7.001 1.00 0.00 N ATOM 104 CA GLU A 11 -4.452 -8.441 5.865 1.00 0.00 C ATOM 105 C GLU A 11 -4.438 -7.339 4.805 1.00 0.00 C ATOM 106 O GLU A 11 -4.310 -7.620 3.614 1.00 0.00 O ATOM 107 CB GLU A 11 -5.882 -8.760 6.306 1.00 0.00 C ATOM 108 CG GLU A 11 -6.385 -10.046 5.647 1.00 0.00 C ATOM 109 CD GLU A 11 -7.890 -10.218 5.860 1.00 0.00 C ATOM 110 OE1 GLU A 11 -8.606 -9.207 5.697 1.00 0.00 O ATOM 111 OE2 GLU A 11 -8.291 -11.358 6.180 1.00 0.00 O ATOM 0 H GLU A 11 -4.145 -7.906 7.868 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.032 -9.346 5.425 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.917 -8.865 7.390 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.540 -7.932 6.045 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.165 -10.022 4.580 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.855 -10.903 6.062 1.00 0.00 H new ATOM 118 N ASP A 12 -4.570 -6.107 5.275 1.00 0.00 N ATOM 119 CA ASP A 12 -4.575 -4.961 4.382 1.00 0.00 C ATOM 120 C ASP A 12 -3.195 -4.818 3.737 1.00 0.00 C ATOM 121 O ASP A 12 -3.088 -4.465 2.564 1.00 0.00 O ATOM 122 CB ASP A 12 -4.877 -3.670 5.144 1.00 0.00 C ATOM 123 CG ASP A 12 -6.320 -3.530 5.633 1.00 0.00 C ATOM 124 OD1 ASP A 12 -7.219 -3.949 4.874 1.00 0.00 O ATOM 125 OD2 ASP A 12 -6.490 -3.007 6.756 1.00 0.00 O ATOM 0 H ASP A 12 -4.674 -5.878 6.263 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.346 -5.123 3.629 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.210 -3.609 6.004 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.644 -2.822 4.499 1.00 0.00 H new ATOM 130 N LEU A 13 -2.173 -5.099 4.532 1.00 0.00 N ATOM 131 CA LEU A 13 -0.804 -5.006 4.053 1.00 0.00 C ATOM 132 C LEU A 13 -0.603 -5.991 2.900 1.00 0.00 C ATOM 133 O LEU A 13 -0.469 -5.584 1.748 1.00 0.00 O ATOM 134 CB LEU A 13 0.182 -5.200 5.207 1.00 0.00 C ATOM 135 CG LEU A 13 1.137 -4.036 5.476 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.604 -4.035 6.933 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.314 -4.055 4.498 1.00 0.00 C ATOM 0 H LEU A 13 -2.265 -5.391 5.505 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.606 -4.009 3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.387 -5.395 6.116 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.776 -6.092 5.006 1.00 0.00 H new ATOM 0 HG LEU A 13 0.595 -3.105 5.311 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.282 -3.197 7.097 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.741 -3.938 7.592 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.122 -4.969 7.150 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.978 -3.217 4.711 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.863 -4.990 4.608 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.940 -3.972 3.477 1.00 0.00 H new ATOM 149 N LYS A 14 -0.590 -7.269 3.252 1.00 0.00 N ATOM 150 CA LYS A 14 -0.408 -8.316 2.261 1.00 0.00 C ATOM 151 C LYS A 14 -1.179 -7.950 0.991 1.00 0.00 C ATOM 152 O LYS A 14 -0.697 -8.171 -0.118 1.00 0.00 O ATOM 153 CB LYS A 14 -0.792 -9.677 2.843 1.00 0.00 C ATOM 154 CG LYS A 14 -0.039 -10.807 2.139 1.00 0.00 C ATOM 155 CD LYS A 14 -0.896 -11.435 1.038 1.00 0.00 C ATOM 156 CE LYS A 14 -0.577 -12.923 0.877 1.00 0.00 C ATOM 157 NZ LYS A 14 -1.822 -13.724 0.891 1.00 0.00 N ATOM 0 H LYS A 14 -0.703 -7.603 4.209 1.00 0.00 H new ATOM 0 HA LYS A 14 0.643 -8.399 1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.569 -9.696 3.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.866 -9.831 2.739 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.885 -10.420 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.242 -11.569 2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.952 -11.310 1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.720 -10.917 0.095 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.042 -13.087 -0.058 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.081 -13.249 1.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.588 -14.731 0.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.317 -13.580 1.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.437 -13.424 0.108 1.00 0.00 H new ATOM 171 N ALA A 15 -2.365 -7.396 1.197 1.00 0.00 N ATOM 172 CA ALA A 15 -3.208 -6.997 0.082 1.00 0.00 C ATOM 173 C ALA A 15 -2.426 -6.050 -0.830 1.00 0.00 C ATOM 174 O ALA A 15 -2.223 -6.344 -2.007 1.00 0.00 O ATOM 175 CB ALA A 15 -4.494 -6.362 0.616 1.00 0.00 C ATOM 0 H ALA A 15 -2.762 -7.214 2.119 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.495 -7.865 -0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.126 -6.063 -0.220 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.027 -7.085 1.234 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.246 -5.486 1.215 1.00 0.00 H new ATOM 181 N ILE A 16 -2.008 -4.934 -0.252 1.00 0.00 N ATOM 182 CA ILE A 16 -1.252 -3.942 -0.999 1.00 0.00 C ATOM 183 C ILE A 16 -0.065 -4.621 -1.683 1.00 0.00 C ATOM 184 O ILE A 16 0.182 -4.402 -2.868 1.00 0.00 O ATOM 185 CB ILE A 16 -0.854 -2.777 -0.091 1.00 0.00 C ATOM 186 CG1 ILE A 16 -2.091 -2.056 0.450 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.097 -1.820 -0.812 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.725 -1.143 1.622 1.00 0.00 C ATOM 0 H ILE A 16 -2.178 -4.694 0.725 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.868 -3.507 -1.786 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.316 -3.181 0.766 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.550 -1.467 -0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.831 -2.788 0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.364 -1.001 -0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.999 -2.357 -1.107 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.393 -1.419 -1.699 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.622 -0.643 1.987 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.289 -1.738 2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.003 -0.397 1.290 1.00 0.00 H new ATOM 200 N GLN A 17 0.640 -5.433 -0.908 1.00 0.00 N ATOM 201 CA GLN A 17 1.795 -6.146 -1.425 1.00 0.00 C ATOM 202 C GLN A 17 1.492 -6.713 -2.813 1.00 0.00 C ATOM 203 O GLN A 17 2.245 -6.485 -3.759 1.00 0.00 O ATOM 204 CB GLN A 17 2.231 -7.254 -0.464 1.00 0.00 C ATOM 205 CG GLN A 17 3.644 -6.997 0.064 1.00 0.00 C ATOM 206 CD GLN A 17 4.671 -7.855 -0.679 1.00 0.00 C ATOM 207 OE1 GLN A 17 4.840 -9.034 -0.415 1.00 0.00 O ATOM 208 NE2 GLN A 17 5.345 -7.200 -1.619 1.00 0.00 N ATOM 0 H GLN A 17 0.433 -5.613 0.074 1.00 0.00 H new ATOM 0 HA GLN A 17 2.622 -5.441 -1.514 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.532 -7.312 0.370 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.199 -8.217 -0.975 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.893 -5.942 -0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.683 -7.218 1.131 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.154 -6.213 -1.789 1.00 0.00 H new ATOM 0 HE22 GLN A 17 6.053 -7.685 -2.170 1.00 0.00 H new ATOM 217 N ASP A 18 0.388 -7.441 -2.892 1.00 0.00 N ATOM 218 CA ASP A 18 -0.024 -8.042 -4.149 1.00 0.00 C ATOM 219 C ASP A 18 -0.036 -6.971 -5.242 1.00 0.00 C ATOM 220 O ASP A 18 0.471 -7.194 -6.340 1.00 0.00 O ATOM 221 CB ASP A 18 -1.434 -8.626 -4.044 1.00 0.00 C ATOM 222 CG ASP A 18 -1.685 -9.869 -4.899 1.00 0.00 C ATOM 223 OD1 ASP A 18 -1.407 -9.787 -6.115 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.148 -10.874 -4.318 1.00 0.00 O ATOM 0 H ASP A 18 -0.234 -7.628 -2.106 1.00 0.00 H new ATOM 0 HA ASP A 18 0.680 -8.839 -4.388 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.631 -8.875 -3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.152 -7.857 -4.329 1.00 0.00 H new ATOM 229 N MET A 19 -0.620 -5.831 -4.903 1.00 0.00 N ATOM 230 CA MET A 19 -0.704 -4.725 -5.841 1.00 0.00 C ATOM 231 C MET A 19 0.687 -4.180 -6.173 1.00 0.00 C ATOM 232 O MET A 19 0.953 -3.799 -7.312 1.00 0.00 O ATOM 233 CB MET A 19 -1.560 -3.609 -5.240 1.00 0.00 C ATOM 234 CG MET A 19 -3.045 -3.842 -5.525 1.00 0.00 C ATOM 235 SD MET A 19 -3.569 -2.830 -6.899 1.00 0.00 S ATOM 236 CE MET A 19 -3.455 -1.212 -6.153 1.00 0.00 C ATOM 0 H MET A 19 -1.040 -5.650 -3.991 1.00 0.00 H new ATOM 0 HA MET A 19 -1.160 -5.088 -6.762 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.396 -3.560 -4.164 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.253 -2.648 -5.653 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.220 -4.894 -5.750 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.635 -3.603 -4.641 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.311 -0.610 -6.457 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.449 -1.311 -5.068 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.535 -0.725 -6.478 1.00 0.00 H new ATOM 246 N PHE A 20 1.537 -4.161 -5.157 1.00 0.00 N ATOM 247 CA PHE A 20 2.894 -3.669 -5.326 1.00 0.00 C ATOM 248 C PHE A 20 3.910 -4.649 -4.738 1.00 0.00 C ATOM 249 O PHE A 20 4.453 -4.414 -3.659 1.00 0.00 O ATOM 250 CB PHE A 20 2.986 -2.342 -4.571 1.00 0.00 C ATOM 251 CG PHE A 20 1.920 -1.321 -4.973 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.946 -0.765 -6.214 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.947 -0.969 -4.090 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.956 0.183 -6.587 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.042 -0.022 -4.464 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.017 0.534 -5.705 1.00 0.00 C ATOM 0 H PHE A 20 1.313 -4.478 -4.214 1.00 0.00 H new ATOM 0 HA PHE A 20 3.117 -3.550 -6.386 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.902 -2.538 -3.502 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.972 -1.908 -4.739 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.719 -1.044 -6.915 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.927 -1.410 -3.104 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.976 0.625 -7.572 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.815 0.257 -3.763 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.770 1.254 -5.990 1.00 0.00 H new ATOM 266 N PRO A 21 4.144 -5.757 -5.491 1.00 0.00 N ATOM 267 CA PRO A 21 5.085 -6.774 -5.055 1.00 0.00 C ATOM 268 C PRO A 21 6.528 -6.301 -5.241 1.00 0.00 C ATOM 269 O PRO A 21 7.410 -6.667 -4.465 1.00 0.00 O ATOM 270 CB PRO A 21 4.751 -8.002 -5.887 1.00 0.00 C ATOM 271 CG PRO A 21 3.951 -7.495 -7.076 1.00 0.00 C ATOM 272 CD PRO A 21 3.520 -6.069 -6.774 1.00 0.00 C ATOM 0 HA PRO A 21 5.002 -6.995 -3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.658 -8.510 -6.215 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.174 -8.722 -5.307 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.554 -7.527 -7.983 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.081 -8.128 -7.249 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.851 -5.382 -7.553 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.435 -5.987 -6.717 1.00 0.00 H new ATOM 280 N ASN A 22 6.725 -5.496 -6.275 1.00 0.00 N ATOM 281 CA ASN A 22 8.046 -4.969 -6.572 1.00 0.00 C ATOM 282 C ASN A 22 8.518 -4.099 -5.406 1.00 0.00 C ATOM 283 O ASN A 22 9.643 -4.248 -4.932 1.00 0.00 O ATOM 284 CB ASN A 22 8.021 -4.099 -7.831 1.00 0.00 C ATOM 285 CG ASN A 22 6.775 -3.212 -7.860 1.00 0.00 C ATOM 286 OD1 ASN A 22 5.651 -3.678 -7.941 1.00 0.00 O ATOM 287 ND2 ASN A 22 7.037 -1.910 -7.789 1.00 0.00 N ATOM 0 H ASN A 22 5.992 -5.196 -6.917 1.00 0.00 H new ATOM 0 HA ASN A 22 8.718 -5.813 -6.729 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.915 -3.477 -7.865 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.040 -4.734 -8.717 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.273 -1.235 -7.801 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.002 -1.587 -7.723 1.00 0.00 H new ATOM 294 N MET A 23 7.635 -3.210 -4.977 1.00 0.00 N ATOM 295 CA MET A 23 7.947 -2.316 -3.874 1.00 0.00 C ATOM 296 C MET A 23 8.473 -3.097 -2.668 1.00 0.00 C ATOM 297 O MET A 23 8.459 -4.327 -2.666 1.00 0.00 O ATOM 298 CB MET A 23 6.691 -1.541 -3.473 1.00 0.00 C ATOM 299 CG MET A 23 6.360 -0.460 -4.505 1.00 0.00 C ATOM 300 SD MET A 23 7.376 0.980 -4.225 1.00 0.00 S ATOM 301 CE MET A 23 6.394 1.819 -2.993 1.00 0.00 C ATOM 0 H MET A 23 6.703 -3.089 -5.373 1.00 0.00 H new ATOM 0 HA MET A 23 8.722 -1.623 -4.201 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.850 -2.228 -3.379 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.839 -1.082 -2.495 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.527 -0.843 -5.512 1.00 0.00 H new ATOM 0 HG3 MET A 23 5.306 -0.191 -4.437 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.888 2.747 -2.704 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.410 2.045 -3.404 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.283 1.179 -2.118 1.00 0.00 H new ATOM 311 N ASP A 24 8.925 -2.349 -1.671 1.00 0.00 N ATOM 312 CA ASP A 24 9.454 -2.956 -0.462 1.00 0.00 C ATOM 313 C ASP A 24 8.329 -3.100 0.566 1.00 0.00 C ATOM 314 O ASP A 24 7.542 -2.176 0.763 1.00 0.00 O ATOM 315 CB ASP A 24 10.550 -2.086 0.157 1.00 0.00 C ATOM 316 CG ASP A 24 11.847 -2.008 -0.652 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.086 -2.954 -1.434 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.570 -1.005 -0.469 1.00 0.00 O ATOM 0 H ASP A 24 8.935 -1.329 -1.676 1.00 0.00 H new ATOM 0 HA ASP A 24 9.871 -3.928 -0.727 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.161 -1.077 0.289 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.781 -2.471 1.150 1.00 0.00 H new ATOM 323 N GLN A 25 8.290 -4.267 1.192 1.00 0.00 N ATOM 324 CA GLN A 25 7.274 -4.544 2.194 1.00 0.00 C ATOM 325 C GLN A 25 7.387 -3.551 3.353 1.00 0.00 C ATOM 326 O GLN A 25 6.424 -2.858 3.677 1.00 0.00 O ATOM 327 CB GLN A 25 7.378 -5.985 2.696 1.00 0.00 C ATOM 328 CG GLN A 25 6.736 -6.958 1.705 1.00 0.00 C ATOM 329 CD GLN A 25 5.827 -7.956 2.426 1.00 0.00 C ATOM 330 OE1 GLN A 25 4.975 -7.596 3.221 1.00 0.00 O ATOM 331 NE2 GLN A 25 6.057 -9.226 2.106 1.00 0.00 N ATOM 0 H GLN A 25 8.945 -5.031 1.025 1.00 0.00 H new ATOM 0 HA GLN A 25 6.294 -4.424 1.732 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.426 -6.248 2.843 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.888 -6.072 3.666 1.00 0.00 H new ATOM 0 HG2 GLN A 25 6.158 -6.402 0.967 1.00 0.00 H new ATOM 0 HG3 GLN A 25 7.514 -7.495 1.162 1.00 0.00 H new ATOM 0 HE21 GLN A 25 6.787 -9.458 1.432 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.504 -9.968 2.534 1.00 0.00 H new ATOM 340 N GLU A 26 8.572 -3.513 3.945 1.00 0.00 N ATOM 341 CA GLU A 26 8.823 -2.617 5.061 1.00 0.00 C ATOM 342 C GLU A 26 8.261 -1.225 4.760 1.00 0.00 C ATOM 343 O GLU A 26 7.924 -0.477 5.676 1.00 0.00 O ATOM 344 CB GLU A 26 10.317 -2.547 5.383 1.00 0.00 C ATOM 345 CG GLU A 26 10.639 -3.327 6.659 1.00 0.00 C ATOM 346 CD GLU A 26 11.273 -4.680 6.329 1.00 0.00 C ATOM 347 OE1 GLU A 26 10.495 -5.639 6.135 1.00 0.00 O ATOM 348 OE2 GLU A 26 12.521 -4.725 6.277 1.00 0.00 O ATOM 0 H GLU A 26 9.369 -4.088 3.673 1.00 0.00 H new ATOM 0 HA GLU A 26 8.314 -3.011 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.892 -2.952 4.550 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.619 -1.506 5.502 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.318 -2.746 7.283 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.727 -3.480 7.236 1.00 0.00 H new ATOM 355 N VAL A 27 8.179 -0.921 3.473 1.00 0.00 N ATOM 356 CA VAL A 27 7.664 0.367 3.040 1.00 0.00 C ATOM 357 C VAL A 27 6.135 0.316 3.008 1.00 0.00 C ATOM 358 O VAL A 27 5.470 1.135 3.641 1.00 0.00 O ATOM 359 CB VAL A 27 8.278 0.749 1.692 1.00 0.00 C ATOM 360 CG1 VAL A 27 7.677 2.055 1.166 1.00 0.00 C ATOM 361 CG2 VAL A 27 9.801 0.847 1.791 1.00 0.00 C ATOM 0 H VAL A 27 8.460 -1.544 2.716 1.00 0.00 H new ATOM 0 HA VAL A 27 7.948 1.149 3.745 1.00 0.00 H new ATOM 0 HB VAL A 27 8.039 -0.041 0.979 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.131 2.304 0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.601 1.935 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.871 2.857 1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.212 1.120 0.819 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.070 1.607 2.525 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.208 -0.116 2.100 1.00 0.00 H new ATOM 371 N ILE A 28 5.623 -0.654 2.266 1.00 0.00 N ATOM 372 CA ILE A 28 4.185 -0.823 2.144 1.00 0.00 C ATOM 373 C ILE A 28 3.550 -0.780 3.535 1.00 0.00 C ATOM 374 O ILE A 28 2.416 -0.331 3.691 1.00 0.00 O ATOM 375 CB ILE A 28 3.859 -2.094 1.358 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.267 -1.951 -0.110 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.384 -2.470 1.509 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.618 -3.311 -0.717 1.00 0.00 C ATOM 0 H ILE A 28 6.178 -1.331 1.743 1.00 0.00 H new ATOM 0 HA ILE A 28 3.753 -0.002 1.571 1.00 0.00 H new ATOM 0 HB ILE A 28 4.444 -2.913 1.776 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.453 -1.496 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.123 -1.281 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.180 -3.377 0.940 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.159 -2.643 2.561 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.761 -1.658 1.133 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.904 -3.181 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.448 -3.752 -0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.752 -3.970 -0.658 1.00 0.00 H new ATOM 390 N ARG A 29 4.310 -1.255 4.512 1.00 0.00 N ATOM 391 CA ARG A 29 3.836 -1.277 5.885 1.00 0.00 C ATOM 392 C ARG A 29 4.071 0.081 6.549 1.00 0.00 C ATOM 393 O ARG A 29 3.267 0.523 7.369 1.00 0.00 O ATOM 394 CB ARG A 29 4.547 -2.363 6.695 1.00 0.00 C ATOM 395 CG ARG A 29 4.664 -1.961 8.167 1.00 0.00 C ATOM 396 CD ARG A 29 4.985 -3.173 9.043 1.00 0.00 C ATOM 397 NE ARG A 29 5.677 -2.738 10.276 1.00 0.00 N ATOM 398 CZ ARG A 29 5.901 -3.531 11.333 1.00 0.00 C ATOM 399 NH1 ARG A 29 5.489 -4.806 11.312 1.00 0.00 N ATOM 400 NH2 ARG A 29 6.536 -3.050 12.410 1.00 0.00 N ATOM 0 H ARG A 29 5.250 -1.627 4.379 1.00 0.00 H new ATOM 0 HA ARG A 29 2.768 -1.495 5.864 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.998 -3.301 6.613 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.540 -2.538 6.282 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.444 -1.209 8.281 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.731 -1.505 8.498 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.066 -3.701 9.299 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.612 -3.874 8.492 1.00 0.00 H new ATOM 0 HE ARG A 29 6.004 -1.773 10.325 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.005 -5.172 10.492 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.659 -5.410 12.116 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.849 -2.079 12.426 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.706 -3.654 13.214 1.00 0.00 H new ATOM 414 N SER A 30 5.176 0.706 6.171 1.00 0.00 N ATOM 415 CA SER A 30 5.527 2.005 6.720 1.00 0.00 C ATOM 416 C SER A 30 4.502 3.053 6.281 1.00 0.00 C ATOM 417 O SER A 30 4.456 4.151 6.833 1.00 0.00 O ATOM 418 CB SER A 30 6.934 2.424 6.287 1.00 0.00 C ATOM 419 OG SER A 30 7.379 3.590 6.976 1.00 0.00 O ATOM 0 H SER A 30 5.841 0.337 5.491 1.00 0.00 H new ATOM 0 HA SER A 30 5.518 1.931 7.807 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.629 1.605 6.473 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.942 2.612 5.213 1.00 0.00 H new ATOM 0 HG SER A 30 6.606 4.139 7.224 1.00 0.00 H new ATOM 425 N VAL A 31 3.706 2.676 5.291 1.00 0.00 N ATOM 426 CA VAL A 31 2.684 3.570 4.771 1.00 0.00 C ATOM 427 C VAL A 31 1.355 3.281 5.472 1.00 0.00 C ATOM 428 O VAL A 31 0.738 4.183 6.036 1.00 0.00 O ATOM 429 CB VAL A 31 2.599 3.437 3.249 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.406 4.220 2.697 1.00 0.00 C ATOM 431 CG2 VAL A 31 3.903 3.885 2.586 1.00 0.00 C ATOM 0 H VAL A 31 3.748 1.764 4.835 1.00 0.00 H new ATOM 0 HA VAL A 31 2.942 4.608 4.980 1.00 0.00 H new ATOM 0 HB VAL A 31 2.448 2.384 3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.368 4.109 1.613 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.485 3.835 3.134 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.514 5.275 2.950 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.816 3.780 1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.098 4.928 2.835 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.725 3.266 2.945 1.00 0.00 H new ATOM 441 N LEU A 32 0.954 2.019 5.414 1.00 0.00 N ATOM 442 CA LEU A 32 -0.290 1.600 6.036 1.00 0.00 C ATOM 443 C LEU A 32 -0.294 2.037 7.503 1.00 0.00 C ATOM 444 O LEU A 32 -1.321 2.470 8.022 1.00 0.00 O ATOM 445 CB LEU A 32 -0.508 0.099 5.841 1.00 0.00 C ATOM 446 CG LEU A 32 -1.591 -0.541 6.712 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.956 -0.478 6.024 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.210 -1.972 7.099 1.00 0.00 C ATOM 0 H LEU A 32 1.469 1.273 4.946 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.139 2.086 5.555 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.759 -0.079 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.435 -0.413 6.034 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.669 0.032 7.636 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.708 -0.940 6.664 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.224 0.563 5.842 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.910 -1.012 5.075 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.997 -2.403 7.718 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.087 -2.572 6.198 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.274 -1.961 7.658 1.00 0.00 H new ATOM 460 N GLU A 33 0.866 1.907 8.129 1.00 0.00 N ATOM 461 CA GLU A 33 1.009 2.282 9.525 1.00 0.00 C ATOM 462 C GLU A 33 1.057 3.805 9.663 1.00 0.00 C ATOM 463 O GLU A 33 0.614 4.355 10.671 1.00 0.00 O ATOM 464 CB GLU A 33 2.252 1.637 10.142 1.00 0.00 C ATOM 465 CG GLU A 33 1.888 0.354 10.893 1.00 0.00 C ATOM 466 CD GLU A 33 2.041 0.541 12.404 1.00 0.00 C ATOM 467 OE1 GLU A 33 3.202 0.520 12.864 1.00 0.00 O ATOM 468 OE2 GLU A 33 0.992 0.701 13.064 1.00 0.00 O ATOM 0 H GLU A 33 1.716 1.547 7.695 1.00 0.00 H new ATOM 0 HA GLU A 33 0.140 1.914 10.070 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.976 1.411 9.359 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.730 2.339 10.825 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.862 0.071 10.660 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.528 -0.462 10.557 1.00 0.00 H new ATOM 475 N ALA A 34 1.598 4.444 8.636 1.00 0.00 N ATOM 476 CA ALA A 34 1.708 5.893 8.630 1.00 0.00 C ATOM 477 C ALA A 34 0.391 6.499 8.143 1.00 0.00 C ATOM 478 O ALA A 34 0.196 7.711 8.216 1.00 0.00 O ATOM 479 CB ALA A 34 2.898 6.310 7.764 1.00 0.00 C ATOM 0 H ALA A 34 1.965 3.985 7.802 1.00 0.00 H new ATOM 0 HA ALA A 34 1.890 6.268 9.637 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.981 7.397 7.759 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.813 5.878 8.170 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.749 5.953 6.745 1.00 0.00 H new ATOM 485 N GLN A 35 -0.480 5.627 7.655 1.00 0.00 N ATOM 486 CA GLN A 35 -1.773 6.061 7.155 1.00 0.00 C ATOM 487 C GLN A 35 -2.877 5.690 8.147 1.00 0.00 C ATOM 488 O GLN A 35 -4.036 5.536 7.763 1.00 0.00 O ATOM 489 CB GLN A 35 -2.054 5.467 5.774 1.00 0.00 C ATOM 490 CG GLN A 35 -1.127 6.072 4.718 1.00 0.00 C ATOM 491 CD GLN A 35 -1.477 7.539 4.456 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.623 7.902 4.247 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.429 8.357 4.479 1.00 0.00 N ATOM 0 H GLN A 35 -0.315 4.622 7.595 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.755 7.146 7.050 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.919 4.386 5.805 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -3.093 5.651 5.500 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.092 5.995 5.051 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -1.207 5.504 3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.504 7.986 4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.558 9.356 4.316 1.00 0.00 H new ATOM 502 N ARG A 36 -2.480 5.556 9.404 1.00 0.00 N ATOM 503 CA ARG A 36 -3.421 5.205 10.454 1.00 0.00 C ATOM 504 C ARG A 36 -4.007 3.815 10.198 1.00 0.00 C ATOM 505 O ARG A 36 -4.980 3.420 10.840 1.00 0.00 O ATOM 506 CB ARG A 36 -4.559 6.224 10.536 1.00 0.00 C ATOM 507 CG ARG A 36 -4.063 7.556 11.101 1.00 0.00 C ATOM 508 CD ARG A 36 -4.547 7.756 12.539 1.00 0.00 C ATOM 509 NE ARG A 36 -4.335 9.161 12.954 1.00 0.00 N ATOM 510 CZ ARG A 36 -4.756 9.671 14.119 1.00 0.00 C ATOM 511 NH1 ARG A 36 -5.414 8.896 14.991 1.00 0.00 N ATOM 512 NH2 ARG A 36 -4.519 10.957 14.411 1.00 0.00 N ATOM 0 H ARG A 36 -1.518 5.684 9.719 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.879 5.206 11.400 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.983 6.381 9.544 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.358 5.833 11.166 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.974 7.584 11.073 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.419 8.375 10.476 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.604 7.502 12.614 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.009 7.085 13.209 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.837 9.779 12.313 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.595 7.917 14.768 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.734 9.285 15.878 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.018 11.547 13.746 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.839 11.346 15.298 1.00 0.00 H new ATOM 526 N GLY A 37 -3.391 3.111 9.259 1.00 0.00 N ATOM 527 CA GLY A 37 -3.840 1.774 8.911 1.00 0.00 C ATOM 528 C GLY A 37 -4.858 1.817 7.770 1.00 0.00 C ATOM 529 O GLY A 37 -5.829 1.063 7.771 1.00 0.00 O ATOM 0 H GLY A 37 -2.585 3.442 8.729 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.985 1.164 8.618 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.287 1.298 9.784 1.00 0.00 H new ATOM 533 N ASN A 38 -4.600 2.708 6.823 1.00 0.00 N ATOM 534 CA ASN A 38 -5.481 2.859 5.678 1.00 0.00 C ATOM 535 C ASN A 38 -4.919 2.064 4.498 1.00 0.00 C ATOM 536 O ASN A 38 -3.709 2.044 4.278 1.00 0.00 O ATOM 537 CB ASN A 38 -5.586 4.325 5.253 1.00 0.00 C ATOM 538 CG ASN A 38 -7.021 4.835 5.392 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.870 4.618 4.543 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.245 5.525 6.507 1.00 0.00 N ATOM 0 H ASN A 38 -3.793 3.332 6.826 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.468 2.494 5.962 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -4.919 4.933 5.864 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.257 4.432 4.219 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.172 5.909 6.692 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -6.490 5.671 7.177 1.00 0.00 H new ATOM 547 N LYS A 39 -5.824 1.426 3.770 1.00 0.00 N ATOM 548 CA LYS A 39 -5.433 0.632 2.618 1.00 0.00 C ATOM 549 C LYS A 39 -5.447 1.513 1.367 1.00 0.00 C ATOM 550 O LYS A 39 -4.483 1.526 0.603 1.00 0.00 O ATOM 551 CB LYS A 39 -6.315 -0.614 2.503 1.00 0.00 C ATOM 552 CG LYS A 39 -5.904 -1.467 1.301 1.00 0.00 C ATOM 553 CD LYS A 39 -7.125 -2.115 0.645 1.00 0.00 C ATOM 554 CE LYS A 39 -6.705 -3.238 -0.305 1.00 0.00 C ATOM 555 NZ LYS A 39 -7.871 -4.078 -0.661 1.00 0.00 N ATOM 0 H LYS A 39 -6.827 1.443 3.956 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.414 0.264 2.737 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.238 -1.204 3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.359 -0.317 2.403 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.381 -0.847 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -5.206 -2.240 1.621 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.787 -2.513 1.414 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.690 -1.362 0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.266 -2.814 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.937 -3.852 0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.569 -4.836 -1.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.273 -4.498 0.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.591 -3.492 -1.129 1.00 0.00 H new ATOM 569 N ASP A 40 -6.549 2.227 1.198 1.00 0.00 N ATOM 570 CA ASP A 40 -6.701 3.109 0.053 1.00 0.00 C ATOM 571 C ASP A 40 -5.715 4.272 0.177 1.00 0.00 C ATOM 572 O ASP A 40 -4.979 4.569 -0.763 1.00 0.00 O ATOM 573 CB ASP A 40 -8.114 3.692 -0.010 1.00 0.00 C ATOM 574 CG ASP A 40 -9.222 2.674 -0.286 1.00 0.00 C ATOM 575 OD1 ASP A 40 -8.876 1.479 -0.414 1.00 0.00 O ATOM 576 OD2 ASP A 40 -10.390 3.112 -0.363 1.00 0.00 O ATOM 0 H ASP A 40 -7.346 2.213 1.835 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.511 2.527 -0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.327 4.191 0.935 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.141 4.456 -0.787 1.00 0.00 H new ATOM 581 N ALA A 41 -5.732 4.900 1.344 1.00 0.00 N ATOM 582 CA ALA A 41 -4.849 6.024 1.602 1.00 0.00 C ATOM 583 C ALA A 41 -3.398 5.583 1.402 1.00 0.00 C ATOM 584 O ALA A 41 -2.572 6.355 0.918 1.00 0.00 O ATOM 585 CB ALA A 41 -5.106 6.562 3.011 1.00 0.00 C ATOM 0 H ALA A 41 -6.344 4.651 2.121 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.046 6.836 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.443 7.406 3.205 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.143 6.889 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.915 5.776 3.741 1.00 0.00 H new ATOM 591 N ALA A 42 -3.131 4.343 1.786 1.00 0.00 N ATOM 592 CA ALA A 42 -1.794 3.790 1.654 1.00 0.00 C ATOM 593 C ALA A 42 -1.464 3.610 0.171 1.00 0.00 C ATOM 594 O ALA A 42 -0.442 4.100 -0.305 1.00 0.00 O ATOM 595 CB ALA A 42 -1.705 2.477 2.435 1.00 0.00 C ATOM 0 H ALA A 42 -3.818 3.706 2.189 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.054 4.471 2.075 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.702 2.062 2.336 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.918 2.665 3.487 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.432 1.768 2.039 1.00 0.00 H new ATOM 601 N ILE A 43 -2.350 2.906 -0.518 1.00 0.00 N ATOM 602 CA ILE A 43 -2.166 2.655 -1.937 1.00 0.00 C ATOM 603 C ILE A 43 -1.882 3.978 -2.652 1.00 0.00 C ATOM 604 O ILE A 43 -0.922 4.083 -3.413 1.00 0.00 O ATOM 605 CB ILE A 43 -3.365 1.894 -2.507 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.415 0.465 -1.962 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.357 1.924 -4.036 1.00 0.00 C ATOM 608 CD1 ILE A 43 -4.763 -0.191 -2.269 1.00 0.00 C ATOM 0 H ILE A 43 -3.197 2.501 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.302 2.011 -2.101 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.276 2.396 -2.180 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.611 -0.124 -2.402 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.249 0.477 -0.885 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.220 1.376 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.404 2.957 -4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.442 1.460 -4.404 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.773 -1.206 -1.871 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.563 0.388 -1.807 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.915 -0.223 -3.348 1.00 0.00 H new ATOM 620 N ASN A 44 -2.735 4.955 -2.381 1.00 0.00 N ATOM 621 CA ASN A 44 -2.588 6.267 -2.989 1.00 0.00 C ATOM 622 C ASN A 44 -1.201 6.823 -2.661 1.00 0.00 C ATOM 623 O ASN A 44 -0.527 7.373 -3.531 1.00 0.00 O ATOM 624 CB ASN A 44 -3.631 7.245 -2.446 1.00 0.00 C ATOM 625 CG ASN A 44 -3.683 8.518 -3.294 1.00 0.00 C ATOM 626 OD1 ASN A 44 -2.676 9.138 -3.592 1.00 0.00 O ATOM 627 ND2 ASN A 44 -4.911 8.870 -3.665 1.00 0.00 N ATOM 0 H ASN A 44 -3.530 4.865 -1.749 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.723 6.158 -4.065 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.612 6.769 -2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.392 7.501 -1.414 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.052 9.705 -4.234 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.711 8.305 -3.380 1.00 0.00 H new ATOM 634 N SER A 45 -0.816 6.662 -1.403 1.00 0.00 N ATOM 635 CA SER A 45 0.478 7.141 -0.950 1.00 0.00 C ATOM 636 C SER A 45 1.596 6.438 -1.721 1.00 0.00 C ATOM 637 O SER A 45 2.529 7.084 -2.196 1.00 0.00 O ATOM 638 CB SER A 45 0.651 6.921 0.554 1.00 0.00 C ATOM 639 OG SER A 45 1.009 8.122 1.233 1.00 0.00 O ATOM 0 H SER A 45 -1.378 6.207 -0.684 1.00 0.00 H new ATOM 0 HA SER A 45 0.532 8.213 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.277 6.531 0.972 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.419 6.166 0.724 1.00 0.00 H new ATOM 0 HG SER A 45 1.108 7.939 2.191 1.00 0.00 H new ATOM 645 N LEU A 46 1.466 5.123 -1.823 1.00 0.00 N ATOM 646 CA LEU A 46 2.454 4.325 -2.529 1.00 0.00 C ATOM 647 C LEU A 46 2.508 4.767 -3.993 1.00 0.00 C ATOM 648 O LEU A 46 3.576 5.097 -4.506 1.00 0.00 O ATOM 649 CB LEU A 46 2.167 2.834 -2.346 1.00 0.00 C ATOM 650 CG LEU A 46 2.363 2.281 -0.933 1.00 0.00 C ATOM 651 CD1 LEU A 46 1.337 1.189 -0.624 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.799 1.792 -0.730 1.00 0.00 C ATOM 0 H LEU A 46 0.691 4.590 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 46 3.447 4.488 -2.110 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.138 2.643 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.810 2.275 -3.026 1.00 0.00 H new ATOM 0 HG LEU A 46 2.195 3.091 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.499 0.813 0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.331 1.602 -0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.449 0.372 -1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.912 1.404 0.282 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.019 1.002 -1.448 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.490 2.621 -0.880 1.00 0.00 H new ATOM 664 N LEU A 47 1.343 4.758 -4.623 1.00 0.00 N ATOM 665 CA LEU A 47 1.244 5.154 -6.018 1.00 0.00 C ATOM 666 C LEU A 47 2.098 6.401 -6.252 1.00 0.00 C ATOM 667 O LEU A 47 3.035 6.376 -7.048 1.00 0.00 O ATOM 668 CB LEU A 47 -0.221 5.327 -6.424 1.00 0.00 C ATOM 669 CG LEU A 47 -0.749 4.341 -7.468 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.162 4.719 -7.914 1.00 0.00 C ATOM 671 CD2 LEU A 47 0.215 4.228 -8.652 1.00 0.00 C ATOM 0 H LEU A 47 0.460 4.483 -4.194 1.00 0.00 H new ATOM 0 HA LEU A 47 1.639 4.371 -6.665 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.838 5.243 -5.529 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.354 6.338 -6.809 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.810 3.355 -7.007 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -2.513 4.002 -8.656 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.831 4.707 -7.053 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.151 5.717 -8.351 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.184 3.521 -9.380 1.00 0.00 H new ATOM 0 HD22 LEU A 47 0.331 5.205 -9.121 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.185 3.877 -8.299 1.00 0.00 H new ATOM 683 N GLN A 48 1.745 7.463 -5.543 1.00 0.00 N ATOM 684 CA GLN A 48 2.467 8.718 -5.663 1.00 0.00 C ATOM 685 C GLN A 48 3.957 8.501 -5.392 1.00 0.00 C ATOM 686 O GLN A 48 4.791 8.731 -6.266 1.00 0.00 O ATOM 687 CB GLN A 48 1.887 9.777 -4.723 1.00 0.00 C ATOM 688 CG GLN A 48 1.431 11.012 -5.502 1.00 0.00 C ATOM 689 CD GLN A 48 2.445 12.150 -5.369 1.00 0.00 C ATOM 690 OE1 GLN A 48 2.235 13.123 -4.664 1.00 0.00 O ATOM 691 NE2 GLN A 48 3.553 11.973 -6.082 1.00 0.00 N ATOM 0 H GLN A 48 0.968 7.480 -4.883 1.00 0.00 H new ATOM 0 HA GLN A 48 2.353 9.084 -6.683 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.044 9.358 -4.173 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.637 10.064 -3.986 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.302 10.756 -6.554 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.460 11.341 -5.133 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.664 11.134 -6.652 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.292 12.676 -6.059 1.00 0.00 H new