USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 8 MET CE :methyl -156:sc= -1.34 (180deg=-1.73) USER MOD Set 1.2: A 33 ASN : amide:sc= -0.0038 X(o=-1.3,f=-1.7) USER MOD Set 2.1: A 6 GLN : amide:sc= -0.18 K(o=-4.9,f=-8.2!) USER MOD Set 2.2: A 9 HIS : no HE2:sc= -4.68! C(o=-4.9!,f=-7.7!) USER MOD Set 2.3: A 10 ASN : amide:sc= 0 K(o=-4.9,f=-7.7) USER MOD Single : A 1 SER N :NH3+ -123:sc= 0.0841 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00451 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= 0.749 (180deg=0.395) USER MOD Single : A 14 HIS : no HE2:sc= -3.42! K(o=-3.4!,f=-2.6) USER MOD Single : A 16 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.23) USER MOD Single : A 17 SER OG : rot 14:sc= 0.314 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -143:sc= 0.0819 (180deg=-0.0253) USER MOD Single : A 27 LYS NZ :NH3+ 138:sc= 1.29 (180deg=0.133) USER MOD Single : A 29 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.85) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.474 -15.156 19.984 1.00 0.00 N ATOM 2 CA SER A 1 -7.206 -13.850 19.290 1.00 0.00 C ATOM 3 C SER A 1 -7.334 -14.013 17.762 1.00 0.00 C ATOM 4 O SER A 1 -7.340 -15.120 17.243 1.00 0.00 O ATOM 5 CB SER A 1 -5.792 -13.349 19.631 1.00 0.00 C ATOM 6 OG SER A 1 -4.842 -14.391 19.416 1.00 0.00 O ATOM 0 H1 SER A 1 -8.252 -15.035 20.664 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.738 -15.875 19.281 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.618 -15.463 20.489 1.00 0.00 H new ATOM 0 HA SER A 1 -7.942 -13.124 19.634 1.00 0.00 H new ATOM 0 HB2 SER A 1 -5.544 -12.486 19.013 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.754 -13.019 20.669 1.00 0.00 H new ATOM 0 HG SER A 1 -3.944 -14.065 19.633 1.00 0.00 H new ATOM 14 N VAL A 2 -7.428 -12.907 17.045 1.00 0.00 N ATOM 15 CA VAL A 2 -7.551 -12.959 15.540 1.00 0.00 C ATOM 16 C VAL A 2 -6.151 -13.036 14.893 1.00 0.00 C ATOM 17 O VAL A 2 -5.140 -12.832 15.553 1.00 0.00 O ATOM 18 CB VAL A 2 -8.309 -11.718 15.015 1.00 0.00 C ATOM 19 CG1 VAL A 2 -9.715 -11.674 15.617 1.00 0.00 C ATOM 20 CG2 VAL A 2 -7.558 -10.422 15.371 1.00 0.00 C ATOM 0 H VAL A 2 -7.425 -11.966 17.439 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.115 -13.852 15.271 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.376 -11.794 13.930 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.244 -10.797 15.243 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.260 -12.574 15.334 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.644 -11.619 16.703 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.112 -9.564 14.990 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.464 -10.342 16.454 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.565 -10.441 14.921 1.00 0.00 H new ATOM 30 N SER A 3 -6.092 -13.339 13.607 1.00 0.00 N ATOM 31 CA SER A 3 -4.764 -13.449 12.901 1.00 0.00 C ATOM 32 C SER A 3 -4.733 -12.623 11.594 1.00 0.00 C ATOM 33 O SER A 3 -3.686 -12.116 11.224 1.00 0.00 O ATOM 34 CB SER A 3 -4.485 -14.921 12.575 1.00 0.00 C ATOM 35 OG SER A 3 -4.266 -15.642 13.783 1.00 0.00 O ATOM 0 H SER A 3 -6.906 -13.514 13.018 1.00 0.00 H new ATOM 0 HA SER A 3 -3.998 -13.051 13.566 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.326 -15.350 12.031 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.612 -15.002 11.927 1.00 0.00 H new ATOM 0 HG SER A 3 -4.089 -16.583 13.575 1.00 0.00 H new ATOM 41 N GLU A 4 -5.858 -12.501 10.890 1.00 0.00 N ATOM 42 CA GLU A 4 -5.914 -11.723 9.593 1.00 0.00 C ATOM 43 C GLU A 4 -5.350 -10.282 9.744 1.00 0.00 C ATOM 44 O GLU A 4 -4.809 -9.741 8.796 1.00 0.00 O ATOM 45 CB GLU A 4 -7.377 -11.704 9.071 1.00 0.00 C ATOM 46 CG GLU A 4 -8.255 -10.648 9.791 1.00 0.00 C ATOM 47 CD GLU A 4 -8.509 -11.050 11.253 1.00 0.00 C ATOM 48 OE1 GLU A 4 -9.164 -12.057 11.476 1.00 0.00 O ATOM 49 OE2 GLU A 4 -8.038 -10.345 12.125 1.00 0.00 O ATOM 0 H GLU A 4 -6.748 -12.915 11.168 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.276 -12.224 8.865 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.374 -11.499 8.000 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.819 -12.691 9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.763 -9.676 9.757 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.206 -10.542 9.268 1.00 0.00 H new ATOM 56 N ILE A 5 -5.462 -9.673 10.923 1.00 0.00 N ATOM 57 CA ILE A 5 -4.924 -8.274 11.147 1.00 0.00 C ATOM 58 C ILE A 5 -3.400 -8.215 10.884 1.00 0.00 C ATOM 59 O ILE A 5 -2.902 -7.195 10.447 1.00 0.00 O ATOM 60 CB ILE A 5 -5.207 -7.788 12.592 1.00 0.00 C ATOM 61 CG1 ILE A 5 -4.723 -8.820 13.639 1.00 0.00 C ATOM 62 CG2 ILE A 5 -6.713 -7.543 12.770 1.00 0.00 C ATOM 63 CD1 ILE A 5 -3.440 -8.318 14.306 1.00 0.00 C ATOM 0 H ILE A 5 -5.906 -10.091 11.741 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.437 -7.619 10.443 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.658 -6.860 12.750 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.496 -8.979 14.391 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.542 -9.782 13.159 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.908 -7.202 13.787 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.044 -6.783 12.062 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.256 -8.470 12.588 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.103 -9.048 15.042 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.666 -8.181 13.550 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -3.635 -7.367 14.801 1.00 0.00 H new ATOM 75 N GLN A 6 -2.666 -9.297 11.137 1.00 0.00 N ATOM 76 CA GLN A 6 -1.179 -9.301 10.891 1.00 0.00 C ATOM 77 C GLN A 6 -0.909 -9.161 9.388 1.00 0.00 C ATOM 78 O GLN A 6 -0.166 -8.285 8.978 1.00 0.00 O ATOM 79 CB GLN A 6 -0.549 -10.603 11.420 1.00 0.00 C ATOM 80 CG GLN A 6 -0.619 -10.639 12.956 1.00 0.00 C ATOM 81 CD GLN A 6 0.282 -9.546 13.554 1.00 0.00 C ATOM 82 OE1 GLN A 6 -0.205 -8.559 14.066 1.00 0.00 O ATOM 83 NE2 GLN A 6 1.581 -9.676 13.509 1.00 0.00 N ATOM 0 H GLN A 6 -3.040 -10.173 11.503 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.730 -8.461 11.420 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -1.072 -11.464 11.004 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.489 -10.673 11.094 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.648 -10.492 13.284 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.305 -11.618 13.319 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.996 -10.503 13.080 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.180 -8.950 13.903 1.00 0.00 H new ATOM 92 N LEU A 7 -1.544 -9.983 8.569 1.00 0.00 N ATOM 93 CA LEU A 7 -1.371 -9.870 7.080 1.00 0.00 C ATOM 94 C LEU A 7 -1.948 -8.513 6.613 1.00 0.00 C ATOM 95 O LEU A 7 -1.418 -7.898 5.706 1.00 0.00 O ATOM 96 CB LEU A 7 -2.117 -11.017 6.377 1.00 0.00 C ATOM 97 CG LEU A 7 -1.575 -11.191 4.949 1.00 0.00 C ATOM 98 CD1 LEU A 7 -0.517 -12.299 4.926 1.00 0.00 C ATOM 99 CD2 LEU A 7 -2.723 -11.566 4.006 1.00 0.00 C ATOM 0 H LEU A 7 -2.174 -10.726 8.872 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.312 -9.931 6.828 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.992 -11.943 6.939 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.186 -10.804 6.347 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.124 -10.254 4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.137 -12.418 3.911 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.303 -12.033 5.592 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.964 -13.236 5.258 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.337 -11.689 2.994 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.176 -12.500 4.338 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.474 -10.776 4.015 1.00 0.00 H new ATOM 111 N MET A 8 -3.023 -8.050 7.249 1.00 0.00 N ATOM 112 CA MET A 8 -3.655 -6.738 6.885 1.00 0.00 C ATOM 113 C MET A 8 -2.678 -5.579 7.153 1.00 0.00 C ATOM 114 O MET A 8 -2.387 -4.821 6.247 1.00 0.00 O ATOM 115 CB MET A 8 -4.939 -6.536 7.711 1.00 0.00 C ATOM 116 CG MET A 8 -5.864 -5.535 7.006 1.00 0.00 C ATOM 117 SD MET A 8 -6.485 -6.256 5.462 1.00 0.00 S ATOM 118 CE MET A 8 -8.246 -6.209 5.868 1.00 0.00 C ATOM 0 H MET A 8 -3.486 -8.541 8.013 1.00 0.00 H new ATOM 0 HA MET A 8 -3.902 -6.749 5.823 1.00 0.00 H new ATOM 0 HB2 MET A 8 -5.452 -7.489 7.840 1.00 0.00 H new ATOM 0 HB3 MET A 8 -4.687 -6.172 8.707 1.00 0.00 H new ATOM 0 HG2 MET A 8 -6.698 -5.275 7.658 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.324 -4.612 6.796 1.00 0.00 H new ATOM 0 HE1 MET A 8 -8.775 -6.961 5.283 1.00 0.00 H new ATOM 0 HE2 MET A 8 -8.380 -6.415 6.930 1.00 0.00 H new ATOM 0 HE3 MET A 8 -8.647 -5.222 5.637 1.00 0.00 H new ATOM 128 N HIS A 9 -2.168 -5.439 8.377 1.00 0.00 N ATOM 129 CA HIS A 9 -1.206 -4.316 8.691 1.00 0.00 C ATOM 130 C HIS A 9 0.071 -4.435 7.829 1.00 0.00 C ATOM 131 O HIS A 9 0.616 -3.433 7.396 1.00 0.00 O ATOM 132 CB HIS A 9 -0.884 -4.269 10.213 1.00 0.00 C ATOM 133 CG HIS A 9 0.135 -5.289 10.661 1.00 0.00 C ATOM 134 ND1 HIS A 9 1.478 -5.230 10.304 1.00 0.00 N ATOM 135 CD2 HIS A 9 0.020 -6.365 11.486 1.00 0.00 C ATOM 136 CE1 HIS A 9 2.103 -6.253 10.911 1.00 0.00 C ATOM 137 NE2 HIS A 9 1.259 -6.977 11.645 1.00 0.00 N ATOM 0 H HIS A 9 -2.379 -6.054 9.163 1.00 0.00 H new ATOM 0 HA HIS A 9 -1.682 -3.369 8.436 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -0.520 -3.273 10.466 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -1.806 -4.423 10.773 1.00 0.00 H new ATOM 0 HD1 HIS A 9 1.910 -4.537 9.693 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -0.898 -6.695 11.949 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.158 -6.462 10.816 1.00 0.00 H new ATOM 145 N ASN A 10 0.534 -5.650 7.570 1.00 0.00 N ATOM 146 CA ASN A 10 1.762 -5.849 6.723 1.00 0.00 C ATOM 147 C ASN A 10 1.435 -5.763 5.203 1.00 0.00 C ATOM 148 O ASN A 10 2.335 -5.863 4.382 1.00 0.00 O ATOM 149 CB ASN A 10 2.374 -7.225 7.040 1.00 0.00 C ATOM 150 CG ASN A 10 3.864 -7.069 7.355 1.00 0.00 C ATOM 151 OD1 ASN A 10 4.245 -6.974 8.502 1.00 0.00 O ATOM 152 ND2 ASN A 10 4.732 -7.033 6.379 1.00 0.00 N ATOM 0 H ASN A 10 0.109 -6.511 7.913 1.00 0.00 H new ATOM 0 HA ASN A 10 2.469 -5.053 6.956 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.859 -7.676 7.888 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.240 -7.897 6.192 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.725 -6.925 6.584 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.416 -7.113 5.412 1.00 0.00 H new ATOM 159 N LEU A 11 0.171 -5.585 4.818 1.00 0.00 N ATOM 160 CA LEU A 11 -0.197 -5.502 3.358 1.00 0.00 C ATOM 161 C LEU A 11 0.119 -4.107 2.779 1.00 0.00 C ATOM 162 O LEU A 11 0.504 -3.200 3.504 1.00 0.00 O ATOM 163 CB LEU A 11 -1.701 -5.803 3.186 1.00 0.00 C ATOM 164 CG LEU A 11 -1.901 -7.239 2.679 1.00 0.00 C ATOM 165 CD1 LEU A 11 -3.308 -7.722 3.042 1.00 0.00 C ATOM 166 CD2 LEU A 11 -1.728 -7.282 1.156 1.00 0.00 C ATOM 0 H LEU A 11 -0.616 -5.495 5.460 1.00 0.00 H new ATOM 0 HA LEU A 11 0.395 -6.239 2.815 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.217 -5.670 4.137 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.142 -5.097 2.483 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.160 -7.888 3.146 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.447 -8.741 2.681 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.432 -7.700 4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.048 -7.069 2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.871 -8.303 0.802 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.465 -6.629 0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.725 -6.944 0.894 1.00 0.00 H new ATOM 178 N GLY A 12 -0.069 -3.925 1.468 1.00 0.00 N ATOM 179 CA GLY A 12 0.184 -2.586 0.809 1.00 0.00 C ATOM 180 C GLY A 12 -1.033 -1.677 1.048 1.00 0.00 C ATOM 181 O GLY A 12 -1.683 -1.222 0.123 1.00 0.00 O ATOM 0 H GLY A 12 -0.388 -4.655 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.084 -2.128 1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.353 -2.717 -0.260 1.00 0.00 H new ATOM 185 N LYS A 13 -1.322 -1.435 2.303 1.00 0.00 N ATOM 186 CA LYS A 13 -2.472 -0.580 2.733 1.00 0.00 C ATOM 187 C LYS A 13 -1.958 0.410 3.798 1.00 0.00 C ATOM 188 O LYS A 13 -2.219 1.594 3.730 1.00 0.00 O ATOM 189 CB LYS A 13 -3.559 -1.486 3.334 1.00 0.00 C ATOM 190 CG LYS A 13 -4.450 -2.049 2.214 1.00 0.00 C ATOM 191 CD LYS A 13 -4.650 -3.555 2.413 1.00 0.00 C ATOM 192 CE LYS A 13 -5.729 -4.068 1.448 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.072 -4.001 2.103 1.00 0.00 N ATOM 0 H LYS A 13 -0.782 -1.813 3.081 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.891 -0.030 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.098 -2.303 3.889 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.164 -0.921 4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.415 -1.542 2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.992 -1.859 1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.712 -4.082 2.238 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.943 -3.759 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.729 -3.469 0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.509 -5.094 1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.811 -3.931 1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.225 -4.859 2.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.116 -3.166 2.721 1.00 0.00 H new ATOM 207 N HIS A 14 -1.197 -0.086 4.760 1.00 0.00 N ATOM 208 CA HIS A 14 -0.605 0.767 5.835 1.00 0.00 C ATOM 209 C HIS A 14 0.908 0.796 5.568 1.00 0.00 C ATOM 210 O HIS A 14 1.647 -0.082 5.991 1.00 0.00 O ATOM 211 CB HIS A 14 -0.879 0.178 7.239 1.00 0.00 C ATOM 212 CG HIS A 14 -2.121 -0.705 7.260 1.00 0.00 C ATOM 213 ND1 HIS A 14 -3.277 -0.334 7.929 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.401 -1.931 6.684 1.00 0.00 C ATOM 215 CE1 HIS A 14 -4.187 -1.308 7.742 1.00 0.00 C ATOM 216 NE2 HIS A 14 -3.706 -2.303 6.994 1.00 0.00 N ATOM 0 H HIS A 14 -0.961 -1.075 4.838 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.045 1.764 5.819 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.016 -0.404 7.562 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.001 0.991 7.955 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -3.413 0.522 8.466 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.713 -2.510 6.086 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.187 -1.287 8.149 1.00 0.00 H new ATOM 224 N LEU A 15 1.348 1.773 4.812 1.00 0.00 N ATOM 225 CA LEU A 15 2.800 1.863 4.425 1.00 0.00 C ATOM 226 C LEU A 15 3.449 3.167 4.965 1.00 0.00 C ATOM 227 O LEU A 15 3.855 3.204 6.115 1.00 0.00 O ATOM 228 CB LEU A 15 2.971 1.779 2.876 1.00 0.00 C ATOM 229 CG LEU A 15 2.202 0.635 2.202 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.276 -0.660 3.018 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.746 1.055 1.977 1.00 0.00 C ATOM 0 H LEU A 15 0.761 2.520 4.441 1.00 0.00 H new ATOM 0 HA LEU A 15 3.311 1.014 4.879 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.647 2.723 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.031 1.669 2.648 1.00 0.00 H new ATOM 0 HG LEU A 15 2.670 0.431 1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.719 -1.445 2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.317 -0.964 3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.844 -0.493 4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.202 0.241 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.282 1.287 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.716 1.937 1.337 1.00 0.00 H new ATOM 243 N ASN A 16 3.585 4.221 4.149 1.00 0.00 N ATOM 244 CA ASN A 16 4.250 5.487 4.631 1.00 0.00 C ATOM 245 C ASN A 16 3.694 6.730 3.881 1.00 0.00 C ATOM 246 O ASN A 16 3.045 7.560 4.490 1.00 0.00 O ATOM 247 CB ASN A 16 5.787 5.317 4.448 1.00 0.00 C ATOM 248 CG ASN A 16 6.493 6.648 4.136 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.607 7.507 4.985 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.967 6.849 2.936 1.00 0.00 N ATOM 0 H ASN A 16 3.263 4.247 3.181 1.00 0.00 H new ATOM 0 HA ASN A 16 4.034 5.657 5.686 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.212 4.887 5.355 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.978 4.610 3.641 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.433 7.728 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.871 6.127 2.222 1.00 0.00 H new ATOM 257 N SER A 17 3.957 6.878 2.583 1.00 0.00 N ATOM 258 CA SER A 17 3.452 8.082 1.824 1.00 0.00 C ATOM 259 C SER A 17 3.149 7.695 0.368 1.00 0.00 C ATOM 260 O SER A 17 1.996 7.542 0.024 1.00 0.00 O ATOM 261 CB SER A 17 4.496 9.209 1.871 1.00 0.00 C ATOM 262 OG SER A 17 4.446 9.845 3.142 1.00 0.00 O ATOM 0 H SER A 17 4.497 6.216 2.026 1.00 0.00 H new ATOM 0 HA SER A 17 2.533 8.437 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.492 8.805 1.693 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.301 9.934 1.081 1.00 0.00 H new ATOM 0 HG SER A 17 3.933 9.290 3.766 1.00 0.00 H new ATOM 268 N MET A 18 4.162 7.500 -0.480 1.00 0.00 N ATOM 269 CA MET A 18 3.891 7.074 -1.906 1.00 0.00 C ATOM 270 C MET A 18 3.418 5.612 -1.881 1.00 0.00 C ATOM 271 O MET A 18 2.451 5.259 -2.522 1.00 0.00 O ATOM 272 CB MET A 18 5.146 7.205 -2.771 1.00 0.00 C ATOM 273 CG MET A 18 4.718 7.263 -4.241 1.00 0.00 C ATOM 274 SD MET A 18 6.108 6.796 -5.302 1.00 0.00 S ATOM 275 CE MET A 18 5.695 5.039 -5.464 1.00 0.00 C ATOM 0 H MET A 18 5.147 7.617 -0.244 1.00 0.00 H new ATOM 0 HA MET A 18 3.127 7.719 -2.341 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.700 8.104 -2.502 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.812 6.359 -2.603 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.877 6.591 -4.411 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.379 8.268 -4.491 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.438 4.547 -6.092 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.688 4.574 -4.478 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.710 4.937 -5.920 1.00 0.00 H new ATOM 285 N GLU A 19 4.061 4.791 -1.070 1.00 0.00 N ATOM 286 CA GLU A 19 3.627 3.353 -0.879 1.00 0.00 C ATOM 287 C GLU A 19 2.130 3.346 -0.430 1.00 0.00 C ATOM 288 O GLU A 19 1.394 2.424 -0.725 1.00 0.00 O ATOM 289 CB GLU A 19 4.528 2.624 0.162 1.00 0.00 C ATOM 290 CG GLU A 19 5.033 3.579 1.277 1.00 0.00 C ATOM 291 CD GLU A 19 6.450 4.068 0.955 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.386 3.348 1.253 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.569 5.167 0.436 1.00 0.00 O ATOM 0 H GLU A 19 4.880 5.058 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 19 3.732 2.812 -1.819 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.968 1.806 0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.383 2.181 -0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.359 4.431 1.369 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.028 3.063 2.237 1.00 0.00 H new ATOM 300 N ARG A 20 1.679 4.418 0.228 1.00 0.00 N ATOM 301 CA ARG A 20 0.242 4.575 0.639 1.00 0.00 C ATOM 302 C ARG A 20 -0.526 5.237 -0.504 1.00 0.00 C ATOM 303 O ARG A 20 -1.631 4.848 -0.730 1.00 0.00 O ATOM 304 CB ARG A 20 0.164 5.429 1.915 1.00 0.00 C ATOM 305 CG ARG A 20 0.189 4.519 3.149 1.00 0.00 C ATOM 306 CD ARG A 20 0.524 5.319 4.412 1.00 0.00 C ATOM 307 NE ARG A 20 -0.429 6.463 4.575 1.00 0.00 N ATOM 308 CZ ARG A 20 0.027 7.679 4.736 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.299 8.119 5.941 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.216 8.451 3.692 1.00 0.00 N ATOM 0 H ARG A 20 2.273 5.202 0.497 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.201 3.602 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.001 6.127 1.949 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.748 6.025 1.910 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.780 4.034 3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.926 3.729 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.474 4.669 5.286 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.546 5.694 4.352 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.435 6.294 4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.155 7.514 6.749 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.655 9.066 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.008 8.103 2.756 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.571 9.399 3.816 1.00 0.00 H new ATOM 324 N VAL A 21 0.040 6.178 -1.270 1.00 0.00 N ATOM 325 CA VAL A 21 -0.718 6.740 -2.451 1.00 0.00 C ATOM 326 C VAL A 21 -1.172 5.546 -3.349 1.00 0.00 C ATOM 327 O VAL A 21 -2.207 5.592 -3.988 1.00 0.00 O ATOM 328 CB VAL A 21 0.138 7.769 -3.254 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.055 7.099 -4.296 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.809 8.718 -3.988 1.00 0.00 C ATOM 0 H VAL A 21 0.972 6.566 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.591 7.289 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 21 0.774 8.294 -2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.626 7.863 -4.823 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.740 6.417 -3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.448 6.542 -5.010 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.228 9.445 -4.555 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.440 8.147 -4.669 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.435 9.239 -3.264 1.00 0.00 H new ATOM 340 N GLU A 22 -0.410 4.457 -3.311 1.00 0.00 N ATOM 341 CA GLU A 22 -0.750 3.194 -4.030 1.00 0.00 C ATOM 342 C GLU A 22 -2.070 2.676 -3.466 1.00 0.00 C ATOM 343 O GLU A 22 -3.044 2.526 -4.184 1.00 0.00 O ATOM 344 CB GLU A 22 0.337 2.174 -3.677 1.00 0.00 C ATOM 345 CG GLU A 22 1.294 1.968 -4.860 1.00 0.00 C ATOM 346 CD GLU A 22 2.301 3.128 -4.920 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.994 4.126 -5.554 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.360 2.997 -4.328 1.00 0.00 O ATOM 0 H GLU A 22 0.463 4.406 -2.787 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.822 3.352 -5.106 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.896 2.518 -2.806 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.123 1.224 -3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.822 1.021 -4.752 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.730 1.915 -5.791 1.00 0.00 H new ATOM 355 N TRP A 23 -2.098 2.457 -2.156 1.00 0.00 N ATOM 356 CA TRP A 23 -3.340 2.016 -1.464 1.00 0.00 C ATOM 357 C TRP A 23 -4.390 3.072 -1.731 1.00 0.00 C ATOM 358 O TRP A 23 -5.481 2.776 -2.096 1.00 0.00 O ATOM 359 CB TRP A 23 -3.051 1.874 0.063 1.00 0.00 C ATOM 360 CG TRP A 23 -3.428 3.077 0.940 1.00 0.00 C ATOM 361 CD1 TRP A 23 -2.561 3.679 1.694 1.00 0.00 C ATOM 362 CD2 TRP A 23 -4.684 3.817 1.153 1.00 0.00 C ATOM 363 NE1 TRP A 23 -3.183 4.679 2.421 1.00 0.00 N ATOM 364 CE2 TRP A 23 -4.487 4.794 2.114 1.00 0.00 C ATOM 365 CE3 TRP A 23 -5.931 3.707 0.623 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -5.512 5.630 2.547 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -6.986 4.535 1.016 1.00 0.00 C ATOM 368 CH2 TRP A 23 -6.778 5.499 1.995 1.00 0.00 C ATOM 0 H TRP A 23 -1.292 2.572 -1.542 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.689 1.048 -1.825 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.586 0.999 0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.987 1.675 0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.510 3.436 1.747 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -2.707 5.261 3.110 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.113 2.953 -0.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.323 6.374 3.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.959 4.426 0.561 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.588 6.135 2.320 1.00 0.00 H new ATOM 379 N LEU A 24 -4.021 4.312 -1.535 1.00 0.00 N ATOM 380 CA LEU A 24 -4.915 5.473 -1.734 1.00 0.00 C ATOM 381 C LEU A 24 -5.674 5.333 -3.058 1.00 0.00 C ATOM 382 O LEU A 24 -6.826 5.719 -3.174 1.00 0.00 O ATOM 383 CB LEU A 24 -3.995 6.683 -1.750 1.00 0.00 C ATOM 384 CG LEU A 24 -4.682 7.975 -1.360 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.598 8.420 -2.504 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.483 7.771 -0.071 1.00 0.00 C ATOM 0 H LEU A 24 -3.083 4.569 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.670 5.558 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.163 6.505 -1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.572 6.794 -2.748 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.938 8.751 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.096 9.350 -2.230 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.005 8.578 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.346 7.650 -2.692 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.974 8.704 0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.235 6.998 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.811 7.466 0.731 1.00 0.00 H new ATOM 398 N ARG A 25 -5.014 4.759 -4.039 1.00 0.00 N ATOM 399 CA ARG A 25 -5.617 4.549 -5.359 1.00 0.00 C ATOM 400 C ARG A 25 -6.568 3.287 -5.361 1.00 0.00 C ATOM 401 O ARG A 25 -7.485 3.235 -6.164 1.00 0.00 O ATOM 402 CB ARG A 25 -4.429 4.448 -6.378 1.00 0.00 C ATOM 403 CG ARG A 25 -4.397 3.131 -7.186 1.00 0.00 C ATOM 404 CD ARG A 25 -2.941 2.680 -7.408 1.00 0.00 C ATOM 405 NE ARG A 25 -2.134 3.788 -8.021 1.00 0.00 N ATOM 406 CZ ARG A 25 -0.967 4.112 -7.517 1.00 0.00 C ATOM 407 NH1 ARG A 25 0.098 3.424 -7.844 1.00 0.00 N ATOM 408 NH2 ARG A 25 -0.869 5.121 -6.687 1.00 0.00 N ATOM 0 H ARG A 25 -4.054 4.424 -3.958 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.268 5.375 -5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.489 5.286 -7.073 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.490 4.551 -5.835 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.949 2.356 -6.654 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.892 3.273 -8.147 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.498 2.382 -6.458 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.920 1.805 -8.058 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.494 4.291 -8.832 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.019 2.638 -8.489 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.006 3.674 -7.453 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.700 5.655 -6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.038 5.373 -6.295 1.00 0.00 H new ATOM 422 N LYS A 26 -6.349 2.266 -4.498 1.00 0.00 N ATOM 423 CA LYS A 26 -7.240 1.028 -4.511 1.00 0.00 C ATOM 424 C LYS A 26 -7.365 0.273 -3.124 1.00 0.00 C ATOM 425 O LYS A 26 -7.650 -0.916 -3.112 1.00 0.00 O ATOM 426 CB LYS A 26 -6.658 0.056 -5.555 1.00 0.00 C ATOM 427 CG LYS A 26 -7.782 -0.509 -6.433 1.00 0.00 C ATOM 428 CD LYS A 26 -7.553 -2.007 -6.666 1.00 0.00 C ATOM 429 CE LYS A 26 -8.744 -2.600 -7.431 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.827 -4.070 -7.175 1.00 0.00 N ATOM 0 H LYS A 26 -5.602 2.249 -3.803 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.249 1.366 -4.747 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.926 0.572 -6.176 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.134 -0.758 -5.054 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.747 -0.349 -5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.810 0.017 -7.387 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.633 -2.161 -7.230 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.430 -2.519 -5.711 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.668 -2.114 -7.118 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.632 -2.413 -8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.127 -4.557 -8.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.894 -4.425 -6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.518 -4.252 -6.419 1.00 0.00 H new ATOM 444 N LYS A 27 -7.190 0.926 -1.973 1.00 0.00 N ATOM 445 CA LYS A 27 -7.331 0.213 -0.630 1.00 0.00 C ATOM 446 C LYS A 27 -8.715 0.533 -0.032 1.00 0.00 C ATOM 447 O LYS A 27 -9.361 -0.347 0.493 1.00 0.00 O ATOM 448 CB LYS A 27 -6.160 0.592 0.347 1.00 0.00 C ATOM 449 CG LYS A 27 -6.657 1.094 1.744 1.00 0.00 C ATOM 450 CD LYS A 27 -5.524 1.110 2.770 1.00 0.00 C ATOM 451 CE LYS A 27 -5.878 2.083 3.903 1.00 0.00 C ATOM 452 NZ LYS A 27 -4.689 2.299 4.779 1.00 0.00 N ATOM 0 H LYS A 27 -6.957 1.917 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.260 -0.864 -0.783 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.518 -0.278 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.548 1.368 -0.114 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.073 2.097 1.644 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.461 0.449 2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.367 0.109 3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.591 1.412 2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.211 3.034 3.487 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.705 1.685 4.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.617 3.307 5.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.792 1.738 5.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.829 2.003 4.276 1.00 0.00 H new ATOM 466 N LEU A 28 -9.178 1.776 -0.126 1.00 0.00 N ATOM 467 CA LEU A 28 -10.543 2.133 0.416 1.00 0.00 C ATOM 468 C LEU A 28 -11.626 1.391 -0.398 1.00 0.00 C ATOM 469 O LEU A 28 -12.645 0.996 0.143 1.00 0.00 O ATOM 470 CB LEU A 28 -10.764 3.654 0.325 1.00 0.00 C ATOM 471 CG LEU A 28 -11.351 4.179 1.643 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.229 4.407 2.661 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.075 5.504 1.389 1.00 0.00 C ATOM 0 H LEU A 28 -8.670 2.551 -0.553 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.608 1.833 1.462 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.819 4.155 0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.439 3.883 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.053 3.444 2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.654 4.779 3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.711 3.466 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.523 5.138 2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.492 5.876 2.325 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.370 6.233 0.990 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.880 5.347 0.671 1.00 0.00 H new ATOM 485 N GLN A 29 -11.385 1.166 -1.683 1.00 0.00 N ATOM 486 CA GLN A 29 -12.355 0.406 -2.540 1.00 0.00 C ATOM 487 C GLN A 29 -12.242 -1.099 -2.206 1.00 0.00 C ATOM 488 O GLN A 29 -13.226 -1.818 -2.246 1.00 0.00 O ATOM 489 CB GLN A 29 -12.010 0.613 -4.028 1.00 0.00 C ATOM 490 CG GLN A 29 -12.426 2.020 -4.491 1.00 0.00 C ATOM 491 CD GLN A 29 -11.364 3.056 -4.082 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.230 2.990 -4.515 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.683 4.016 -3.257 1.00 0.00 N ATOM 0 H GLN A 29 -10.547 1.483 -2.171 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.367 0.763 -2.349 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.940 0.476 -4.181 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.517 -0.139 -4.632 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.555 2.030 -5.573 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.388 2.284 -4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.632 4.078 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.983 4.704 -2.980 1.00 0.00 H new ATOM 502 N ASP A 30 -11.039 -1.569 -1.886 1.00 0.00 N ATOM 503 CA ASP A 30 -10.817 -3.015 -1.559 1.00 0.00 C ATOM 504 C ASP A 30 -10.319 -3.149 -0.094 1.00 0.00 C ATOM 505 O ASP A 30 -9.301 -3.776 0.174 1.00 0.00 O ATOM 506 CB ASP A 30 -9.770 -3.587 -2.543 1.00 0.00 C ATOM 507 CG ASP A 30 -10.223 -3.374 -3.998 1.00 0.00 C ATOM 508 OD1 ASP A 30 -10.003 -2.291 -4.520 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.771 -4.301 -4.569 1.00 0.00 O ATOM 0 H ASP A 30 -10.198 -0.994 -1.840 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.749 -3.573 -1.656 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -8.807 -3.102 -2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.627 -4.651 -2.353 1.00 0.00 H new ATOM 514 N VAL A 31 -11.036 -2.550 0.858 1.00 0.00 N ATOM 515 CA VAL A 31 -10.626 -2.617 2.318 1.00 0.00 C ATOM 516 C VAL A 31 -10.547 -4.089 2.789 1.00 0.00 C ATOM 517 O VAL A 31 -9.629 -4.451 3.505 1.00 0.00 O ATOM 518 CB VAL A 31 -11.647 -1.836 3.188 1.00 0.00 C ATOM 519 CG1 VAL A 31 -11.334 -2.008 4.683 1.00 0.00 C ATOM 520 CG2 VAL A 31 -11.578 -0.343 2.847 1.00 0.00 C ATOM 0 H VAL A 31 -11.888 -2.018 0.682 1.00 0.00 H new ATOM 0 HA VAL A 31 -9.641 -2.163 2.427 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.642 -2.230 2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.062 -1.452 5.274 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -11.384 -3.065 4.946 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.333 -1.629 4.891 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.296 0.204 3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -10.573 0.030 3.046 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.816 -0.199 1.793 1.00 0.00 H new ATOM 530 N HIS A 32 -11.503 -4.924 2.391 1.00 0.00 N ATOM 531 CA HIS A 32 -11.518 -6.379 2.797 1.00 0.00 C ATOM 532 C HIS A 32 -11.614 -6.529 4.344 1.00 0.00 C ATOM 533 O HIS A 32 -11.107 -7.483 4.916 1.00 0.00 O ATOM 534 CB HIS A 32 -10.247 -7.073 2.256 1.00 0.00 C ATOM 535 CG HIS A 32 -10.587 -8.459 1.781 1.00 0.00 C ATOM 536 ND1 HIS A 32 -10.687 -9.535 2.648 1.00 0.00 N ATOM 537 CD2 HIS A 32 -10.859 -8.958 0.531 1.00 0.00 C ATOM 538 CE1 HIS A 32 -11.006 -10.618 1.916 1.00 0.00 C ATOM 539 NE2 HIS A 32 -11.122 -10.321 0.619 1.00 0.00 N ATOM 0 H HIS A 32 -12.282 -4.649 1.793 1.00 0.00 H new ATOM 0 HA HIS A 32 -12.399 -6.857 2.369 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.825 -6.491 1.437 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.488 -7.122 3.037 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.867 -8.380 -0.381 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.151 -11.606 2.327 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -11.354 -10.957 -0.144 1.00 0.00 H new ATOM 547 N ASN A 33 -12.279 -5.598 5.012 1.00 0.00 N ATOM 548 CA ASN A 33 -12.436 -5.664 6.504 1.00 0.00 C ATOM 549 C ASN A 33 -13.837 -5.144 6.868 1.00 0.00 C ATOM 550 O ASN A 33 -14.670 -5.902 7.327 1.00 0.00 O ATOM 551 CB ASN A 33 -11.348 -4.808 7.181 1.00 0.00 C ATOM 552 CG ASN A 33 -11.250 -5.166 8.669 1.00 0.00 C ATOM 553 OD1 ASN A 33 -10.410 -5.950 9.059 1.00 0.00 O ATOM 554 ND2 ASN A 33 -12.074 -4.620 9.527 1.00 0.00 N ATOM 0 H ASN A 33 -12.722 -4.789 4.576 1.00 0.00 H new ATOM 0 HA ASN A 33 -12.326 -6.691 6.852 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.387 -4.975 6.694 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -11.583 -3.750 7.068 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.008 -4.854 10.518 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.782 -3.960 9.205 1.00 0.00 H new ATOM 561 N PHE A 34 -14.093 -3.858 6.624 1.00 0.00 N ATOM 562 CA PHE A 34 -15.438 -3.230 6.902 1.00 0.00 C ATOM 563 C PHE A 34 -15.782 -3.347 8.412 1.00 0.00 C ATOM 564 O PHE A 34 -15.262 -2.539 9.166 1.00 0.00 O ATOM 565 CB PHE A 34 -16.533 -3.875 5.994 1.00 0.00 C ATOM 566 CG PHE A 34 -15.990 -4.121 4.590 1.00 0.00 C ATOM 567 CD1 PHE A 34 -15.695 -3.040 3.746 1.00 0.00 C ATOM 568 CD2 PHE A 34 -15.766 -5.432 4.147 1.00 0.00 C ATOM 569 CE1 PHE A 34 -15.182 -3.272 2.464 1.00 0.00 C ATOM 570 CE2 PHE A 34 -15.250 -5.661 2.867 1.00 0.00 C ATOM 571 CZ PHE A 34 -14.959 -4.582 2.026 1.00 0.00 C ATOM 572 OXT PHE A 34 -16.538 -4.231 8.799 1.00 0.00 O ATOM 0 H PHE A 34 -13.406 -3.212 6.236 1.00 0.00 H new ATOM 0 HA PHE A 34 -15.400 -2.168 6.659 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.867 -4.816 6.431 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -17.403 -3.220 5.944 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -15.864 -2.029 4.085 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.992 -6.266 4.795 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -14.958 -2.440 1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -15.076 -6.672 2.528 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.562 -4.760 1.038 1.00 0.00 H new TER 582 PHE A 34