USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 6 GLN : amide:sc= 0 K(o=-0.57,f=0.41) USER MOD Set 1.2: A 10 ASN : amide:sc= -0.567 K(o=-0.57,f=0.41) USER MOD Single : A 1 SER N :NH3+ -112:sc= 0.0549 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -158:sc= -0.978 (180deg=-2.35!) USER MOD Single : A 9 HIS : no HE2:sc= -0.518 K(o=-0.52,f=-1.2) USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0.0592 (180deg=-0.0806) USER MOD Single : A 14 HIS : no HE2:sc= -2.14 K(o=-2.1,f=-5.7!) USER MOD Single : A 16 ASN : amide:sc= -0.25 X(o=-0.25,f=0) USER MOD Single : A 17 SER OG : rot 47:sc= 0.443 USER MOD Single : A 18 MET CE :methyl 173:sc= -0.374 (180deg=-0.386) USER MOD Single : A 26 LYS NZ :NH3+ -153:sc= -0.133 (180deg=-0.595) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.253 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.489 1.131 -3.408 1.00 0.00 N ATOM 2 CA SER A 1 -15.359 1.891 -2.769 1.00 0.00 C ATOM 3 C SER A 1 -15.355 1.700 -1.237 1.00 0.00 C ATOM 4 O SER A 1 -16.314 1.209 -0.659 1.00 0.00 O ATOM 5 CB SER A 1 -15.594 3.368 -3.120 1.00 0.00 C ATOM 6 OG SER A 1 -15.208 3.601 -4.469 1.00 0.00 O ATOM 0 H1 SER A 1 -16.104 0.351 -3.978 1.00 0.00 H new ATOM 0 H2 SER A 1 -17.110 0.746 -2.668 1.00 0.00 H new ATOM 0 H3 SER A 1 -17.035 1.770 -4.020 1.00 0.00 H new ATOM 0 HA SER A 1 -14.395 1.535 -3.132 1.00 0.00 H new ATOM 0 HB2 SER A 1 -16.645 3.623 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 1 -15.020 4.008 -2.450 1.00 0.00 H new ATOM 0 HG SER A 1 -15.359 4.543 -4.695 1.00 0.00 H new ATOM 14 N VAL A 2 -14.273 2.095 -0.586 1.00 0.00 N ATOM 15 CA VAL A 2 -14.158 1.961 0.903 1.00 0.00 C ATOM 16 C VAL A 2 -13.804 3.352 1.501 1.00 0.00 C ATOM 17 O VAL A 2 -14.421 4.343 1.137 1.00 0.00 O ATOM 18 CB VAL A 2 -13.048 0.888 1.131 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.525 -0.482 0.630 1.00 0.00 C ATOM 20 CG2 VAL A 2 -11.737 1.267 0.402 1.00 0.00 C ATOM 0 H VAL A 2 -13.457 2.510 -1.036 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.077 1.645 1.396 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.850 0.843 2.202 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.742 -1.222 0.794 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.423 -0.776 1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.750 -0.422 -0.435 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.985 0.498 0.582 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.926 1.346 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.375 2.224 0.778 1.00 0.00 H new ATOM 30 N SER A 3 -12.817 3.443 2.380 1.00 0.00 N ATOM 31 CA SER A 3 -12.408 4.761 2.965 1.00 0.00 C ATOM 32 C SER A 3 -10.994 5.107 2.475 1.00 0.00 C ATOM 33 O SER A 3 -10.305 4.252 1.953 1.00 0.00 O ATOM 34 CB SER A 3 -12.416 4.554 4.485 1.00 0.00 C ATOM 35 OG SER A 3 -13.761 4.488 4.947 1.00 0.00 O ATOM 0 H SER A 3 -12.276 2.646 2.715 1.00 0.00 H new ATOM 0 HA SER A 3 -13.071 5.576 2.674 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.887 3.636 4.741 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.891 5.372 4.977 1.00 0.00 H new ATOM 0 HG SER A 3 -13.767 4.354 5.918 1.00 0.00 H new ATOM 41 N GLU A 4 -10.549 6.341 2.646 1.00 0.00 N ATOM 42 CA GLU A 4 -9.154 6.723 2.195 1.00 0.00 C ATOM 43 C GLU A 4 -8.106 5.808 2.870 1.00 0.00 C ATOM 44 O GLU A 4 -7.170 5.365 2.233 1.00 0.00 O ATOM 45 CB GLU A 4 -8.953 8.186 2.633 1.00 0.00 C ATOM 46 CG GLU A 4 -8.070 8.922 1.614 1.00 0.00 C ATOM 47 CD GLU A 4 -6.596 8.514 1.789 1.00 0.00 C ATOM 48 OE1 GLU A 4 -5.992 8.936 2.763 1.00 0.00 O ATOM 49 OE2 GLU A 4 -6.099 7.786 0.944 1.00 0.00 O ATOM 0 H GLU A 4 -11.085 7.096 3.075 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.035 6.611 1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.918 8.685 2.718 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.490 8.219 3.619 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.401 8.690 0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.174 9.999 1.744 1.00 0.00 H new ATOM 56 N ILE A 5 -8.291 5.512 4.146 1.00 0.00 N ATOM 57 CA ILE A 5 -7.343 4.610 4.901 1.00 0.00 C ATOM 58 C ILE A 5 -7.479 3.161 4.398 1.00 0.00 C ATOM 59 O ILE A 5 -6.497 2.539 4.027 1.00 0.00 O ATOM 60 CB ILE A 5 -7.788 4.713 6.380 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.543 6.142 6.911 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.002 3.714 7.246 1.00 0.00 C ATOM 63 CD1 ILE A 5 -8.870 6.769 7.353 1.00 0.00 C ATOM 0 H ILE A 5 -9.070 5.863 4.703 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.300 4.898 4.767 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.851 4.480 6.434 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.847 6.113 7.750 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.082 6.754 6.135 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.326 3.798 8.283 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.186 2.700 6.890 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.937 3.934 7.180 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.690 7.777 7.726 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.552 6.813 6.504 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.313 6.163 8.143 1.00 0.00 H new ATOM 75 N GLN A 6 -8.696 2.638 4.388 1.00 0.00 N ATOM 76 CA GLN A 6 -8.952 1.235 3.918 1.00 0.00 C ATOM 77 C GLN A 6 -8.536 1.064 2.434 1.00 0.00 C ATOM 78 O GLN A 6 -8.088 0.001 2.049 1.00 0.00 O ATOM 79 CB GLN A 6 -10.464 1.046 4.145 1.00 0.00 C ATOM 80 CG GLN A 6 -10.980 -0.229 3.484 1.00 0.00 C ATOM 81 CD GLN A 6 -10.416 -1.469 4.197 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.387 -1.990 3.811 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.050 -1.968 5.227 1.00 0.00 N ATOM 0 H GLN A 6 -9.531 3.138 4.692 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.370 0.483 4.451 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.669 1.010 5.215 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.002 1.906 3.746 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.069 -0.247 3.516 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.692 -0.244 2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.913 -1.534 5.554 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.681 -2.791 5.703 1.00 0.00 H new ATOM 92 N LEU A 7 -8.650 2.109 1.618 1.00 0.00 N ATOM 93 CA LEU A 7 -8.227 2.021 0.171 1.00 0.00 C ATOM 94 C LEU A 7 -6.712 1.738 0.089 1.00 0.00 C ATOM 95 O LEU A 7 -6.284 0.930 -0.716 1.00 0.00 O ATOM 96 CB LEU A 7 -8.559 3.387 -0.453 1.00 0.00 C ATOM 97 CG LEU A 7 -8.500 3.291 -1.986 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.921 3.276 -2.559 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.734 4.496 -2.544 1.00 0.00 C ATOM 0 H LEU A 7 -9.019 3.018 1.898 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.739 1.216 -0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.552 3.709 -0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.853 4.139 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.989 2.371 -2.270 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.874 3.208 -3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.463 2.417 -2.165 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.438 4.193 -2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.692 4.429 -3.631 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.244 5.416 -2.257 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.721 4.502 -2.141 1.00 0.00 H new ATOM 111 N MET A 8 -5.912 2.372 0.948 1.00 0.00 N ATOM 112 CA MET A 8 -4.421 2.109 0.960 1.00 0.00 C ATOM 113 C MET A 8 -4.179 0.658 1.398 1.00 0.00 C ATOM 114 O MET A 8 -3.350 -0.029 0.833 1.00 0.00 O ATOM 115 CB MET A 8 -3.801 3.073 1.988 1.00 0.00 C ATOM 116 CG MET A 8 -4.063 4.519 1.572 1.00 0.00 C ATOM 117 SD MET A 8 -2.978 5.633 2.501 1.00 0.00 S ATOM 118 CE MET A 8 -4.214 6.247 3.671 1.00 0.00 C ATOM 0 H MET A 8 -6.231 3.055 1.635 1.00 0.00 H new ATOM 0 HA MET A 8 -3.979 2.261 -0.025 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.225 2.887 2.975 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.728 2.896 2.064 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.889 4.636 0.502 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.106 4.776 1.756 1.00 0.00 H new ATOM 0 HE1 MET A 8 -3.888 7.205 4.076 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.168 6.375 3.159 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.332 5.531 4.484 1.00 0.00 H new ATOM 128 N HIS A 9 -4.930 0.192 2.390 1.00 0.00 N ATOM 129 CA HIS A 9 -4.795 -1.236 2.874 1.00 0.00 C ATOM 130 C HIS A 9 -5.166 -2.209 1.736 1.00 0.00 C ATOM 131 O HIS A 9 -4.470 -3.187 1.513 1.00 0.00 O ATOM 132 CB HIS A 9 -5.770 -1.396 4.060 1.00 0.00 C ATOM 133 CG HIS A 9 -5.383 -0.483 5.204 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.061 -0.222 5.547 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.144 0.242 6.085 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.073 0.627 6.589 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.317 0.942 6.957 1.00 0.00 N ATOM 0 H HIS A 9 -5.632 0.743 2.884 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.773 -1.458 3.181 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.785 -1.168 3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.769 -2.432 4.400 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.233 -0.605 5.091 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.224 0.266 6.099 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.184 1.008 7.070 1.00 0.00 H new ATOM 145 N ASN A 10 -6.236 -1.921 0.995 1.00 0.00 N ATOM 146 CA ASN A 10 -6.644 -2.798 -0.166 1.00 0.00 C ATOM 147 C ASN A 10 -5.556 -2.757 -1.256 1.00 0.00 C ATOM 148 O ASN A 10 -5.213 -3.779 -1.828 1.00 0.00 O ATOM 149 CB ASN A 10 -7.959 -2.211 -0.710 1.00 0.00 C ATOM 150 CG ASN A 10 -9.150 -2.784 0.069 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.409 -3.971 0.022 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.895 -1.986 0.783 1.00 0.00 N ATOM 0 H ASN A 10 -6.840 -1.114 1.150 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.772 -3.836 0.141 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.946 -1.125 -0.623 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.060 -2.445 -1.770 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.692 -2.358 1.300 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.681 -0.990 0.825 1.00 0.00 H new ATOM 159 N LEU A 11 -4.994 -1.581 -1.515 1.00 0.00 N ATOM 160 CA LEU A 11 -3.897 -1.448 -2.540 1.00 0.00 C ATOM 161 C LEU A 11 -2.501 -1.743 -1.924 1.00 0.00 C ATOM 162 O LEU A 11 -1.486 -1.527 -2.570 1.00 0.00 O ATOM 163 CB LEU A 11 -3.969 0.009 -3.028 1.00 0.00 C ATOM 164 CG LEU A 11 -5.158 0.185 -3.985 1.00 0.00 C ATOM 165 CD1 LEU A 11 -5.529 1.669 -4.073 1.00 0.00 C ATOM 166 CD2 LEU A 11 -4.778 -0.333 -5.379 1.00 0.00 C ATOM 0 H LEU A 11 -5.254 -0.708 -1.055 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.029 -2.163 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.074 0.681 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.042 0.278 -3.534 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.011 -0.380 -3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.373 1.794 -4.752 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.803 2.035 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.676 2.236 -4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.623 -0.207 -6.057 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.924 0.229 -5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.517 -1.390 -5.316 1.00 0.00 H new ATOM 178 N GLY A 12 -2.442 -2.247 -0.695 1.00 0.00 N ATOM 179 CA GLY A 12 -1.141 -2.569 -0.045 1.00 0.00 C ATOM 180 C GLY A 12 -1.074 -4.084 0.204 1.00 0.00 C ATOM 181 O GLY A 12 -0.718 -4.510 1.289 1.00 0.00 O ATOM 0 H GLY A 12 -3.261 -2.446 -0.121 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.313 -2.254 -0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.045 -2.027 0.896 1.00 0.00 H new ATOM 185 N LYS A 13 -1.447 -4.895 -0.786 1.00 0.00 N ATOM 186 CA LYS A 13 -1.436 -6.397 -0.616 1.00 0.00 C ATOM 187 C LYS A 13 -1.092 -7.133 -1.934 1.00 0.00 C ATOM 188 O LYS A 13 -0.187 -7.943 -1.972 1.00 0.00 O ATOM 189 CB LYS A 13 -2.865 -6.760 -0.204 1.00 0.00 C ATOM 190 CG LYS A 13 -3.102 -6.445 1.277 1.00 0.00 C ATOM 191 CD LYS A 13 -4.298 -7.257 1.788 1.00 0.00 C ATOM 192 CE LYS A 13 -5.566 -6.911 0.978 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.242 -5.801 1.720 1.00 0.00 N ATOM 0 H LYS A 13 -1.758 -4.574 -1.703 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.682 -6.692 0.113 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.576 -6.206 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.043 -7.819 -0.388 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.211 -6.685 1.858 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.290 -5.379 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.085 -8.323 1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.464 -7.047 2.844 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.309 -6.603 -0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.221 -7.778 0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.173 -5.616 1.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.364 -6.073 2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.660 -4.941 1.665 1.00 0.00 H new ATOM 207 N HIS A 14 -1.860 -6.888 -2.987 1.00 0.00 N ATOM 208 CA HIS A 14 -1.672 -7.593 -4.325 1.00 0.00 C ATOM 209 C HIS A 14 -0.198 -7.705 -4.799 1.00 0.00 C ATOM 210 O HIS A 14 0.259 -8.791 -5.098 1.00 0.00 O ATOM 211 CB HIS A 14 -2.552 -6.841 -5.377 1.00 0.00 C ATOM 212 CG HIS A 14 -2.382 -5.330 -5.304 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.482 -4.639 -6.103 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.969 -4.380 -4.504 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.550 -3.341 -5.759 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.443 -3.131 -4.796 1.00 0.00 N ATOM 0 H HIS A 14 -2.627 -6.215 -2.978 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.986 -8.630 -4.206 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.290 -7.185 -6.378 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.600 -7.094 -5.217 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.879 -5.042 -6.820 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.726 -4.577 -3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.952 -2.563 -6.210 1.00 0.00 H new ATOM 224 N LEU A 15 0.488 -6.585 -4.876 1.00 0.00 N ATOM 225 CA LEU A 15 1.940 -6.451 -5.334 1.00 0.00 C ATOM 226 C LEU A 15 2.717 -7.788 -5.429 1.00 0.00 C ATOM 227 O LEU A 15 2.978 -8.259 -6.524 1.00 0.00 O ATOM 228 CB LEU A 15 2.645 -5.518 -4.309 1.00 0.00 C ATOM 229 CG LEU A 15 1.757 -4.334 -3.889 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.921 -4.734 -2.673 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.632 -3.136 -3.522 1.00 0.00 C ATOM 0 H LEU A 15 0.077 -5.686 -4.623 1.00 0.00 H new ATOM 0 HA LEU A 15 1.934 -6.054 -6.349 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.920 -6.094 -3.426 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.570 -5.139 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 15 1.102 -4.065 -4.718 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.291 -3.897 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.293 -5.588 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.582 -5.003 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.999 -2.300 -3.225 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.289 -3.405 -2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.234 -2.847 -4.384 1.00 0.00 H new ATOM 243 N ASN A 16 3.096 -8.388 -4.299 1.00 0.00 N ATOM 244 CA ASN A 16 3.876 -9.680 -4.325 1.00 0.00 C ATOM 245 C ASN A 16 3.958 -10.313 -2.913 1.00 0.00 C ATOM 246 O ASN A 16 3.300 -11.301 -2.644 1.00 0.00 O ATOM 247 CB ASN A 16 5.270 -9.290 -4.869 1.00 0.00 C ATOM 248 CG ASN A 16 6.216 -10.493 -4.834 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.118 -11.387 -5.651 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.136 -10.547 -3.914 1.00 0.00 N ATOM 0 H ASN A 16 2.894 -8.031 -3.365 1.00 0.00 H new ATOM 0 HA ASN A 16 3.402 -10.438 -4.949 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.178 -8.922 -5.891 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.685 -8.477 -4.273 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.776 -11.341 -3.878 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.217 -9.796 -3.229 1.00 0.00 H new ATOM 257 N SER A 17 4.769 -9.750 -2.033 1.00 0.00 N ATOM 258 CA SER A 17 4.941 -10.283 -0.630 1.00 0.00 C ATOM 259 C SER A 17 5.669 -9.218 0.205 1.00 0.00 C ATOM 260 O SER A 17 5.159 -8.753 1.210 1.00 0.00 O ATOM 261 CB SER A 17 5.794 -11.559 -0.756 1.00 0.00 C ATOM 262 OG SER A 17 4.945 -12.700 -0.715 1.00 0.00 O ATOM 0 H SER A 17 5.332 -8.924 -2.235 1.00 0.00 H new ATOM 0 HA SER A 17 3.992 -10.509 -0.145 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.356 -11.543 -1.690 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.522 -11.604 0.054 1.00 0.00 H new ATOM 0 HG SER A 17 4.186 -12.565 -1.319 1.00 0.00 H new ATOM 268 N MET A 18 6.839 -8.801 -0.253 1.00 0.00 N ATOM 269 CA MET A 18 7.614 -7.718 0.440 1.00 0.00 C ATOM 270 C MET A 18 7.269 -6.343 -0.184 1.00 0.00 C ATOM 271 O MET A 18 7.536 -5.315 0.420 1.00 0.00 O ATOM 272 CB MET A 18 9.097 -8.053 0.210 1.00 0.00 C ATOM 273 CG MET A 18 9.513 -9.240 1.091 1.00 0.00 C ATOM 274 SD MET A 18 10.611 -10.336 0.155 1.00 0.00 S ATOM 275 CE MET A 18 9.327 -11.270 -0.717 1.00 0.00 C ATOM 0 H MET A 18 7.290 -9.174 -1.089 1.00 0.00 H new ATOM 0 HA MET A 18 7.378 -7.664 1.503 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.265 -8.293 -0.840 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.714 -7.185 0.441 1.00 0.00 H new ATOM 0 HG2 MET A 18 10.019 -8.881 1.987 1.00 0.00 H new ATOM 0 HG3 MET A 18 8.630 -9.788 1.421 1.00 0.00 H new ATOM 0 HE1 MET A 18 9.791 -11.927 -1.452 1.00 0.00 H new ATOM 0 HE2 MET A 18 8.762 -11.868 -0.001 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.654 -10.578 -1.223 1.00 0.00 H new ATOM 285 N GLU A 19 6.670 -6.316 -1.384 1.00 0.00 N ATOM 286 CA GLU A 19 6.299 -5.011 -2.042 1.00 0.00 C ATOM 287 C GLU A 19 5.238 -4.278 -1.207 1.00 0.00 C ATOM 288 O GLU A 19 5.375 -3.105 -0.952 1.00 0.00 O ATOM 289 CB GLU A 19 5.734 -5.376 -3.421 1.00 0.00 C ATOM 290 CG GLU A 19 6.843 -5.915 -4.334 1.00 0.00 C ATOM 291 CD GLU A 19 6.442 -5.711 -5.801 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.607 -6.462 -6.283 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.975 -4.804 -6.418 1.00 0.00 O ATOM 0 H GLU A 19 6.429 -7.148 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 19 7.160 -4.348 -2.128 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.949 -6.125 -3.312 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.276 -4.498 -3.876 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.781 -5.400 -4.127 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.010 -6.974 -4.135 1.00 0.00 H new ATOM 300 N ARG A 20 4.197 -4.972 -0.767 1.00 0.00 N ATOM 301 CA ARG A 20 3.129 -4.312 0.091 1.00 0.00 C ATOM 302 C ARG A 20 3.737 -3.747 1.390 1.00 0.00 C ATOM 303 O ARG A 20 3.307 -2.710 1.863 1.00 0.00 O ATOM 304 CB ARG A 20 2.056 -5.374 0.440 1.00 0.00 C ATOM 305 CG ARG A 20 2.670 -6.717 0.871 1.00 0.00 C ATOM 306 CD ARG A 20 2.449 -7.747 -0.241 1.00 0.00 C ATOM 307 NE ARG A 20 1.368 -8.649 0.266 1.00 0.00 N ATOM 308 CZ ARG A 20 1.475 -9.947 0.134 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.045 -10.530 -0.963 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.005 -10.662 1.103 1.00 0.00 N ATOM 0 H ARG A 20 4.039 -5.961 -0.962 1.00 0.00 H new ATOM 0 HA ARG A 20 2.685 -3.485 -0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.422 -4.995 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.413 -5.534 -0.426 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.736 -6.598 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.211 -7.060 1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.153 -7.263 -1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.362 -8.305 -0.448 1.00 0.00 H new ATOM 0 HE ARG A 20 0.544 -8.251 0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.629 -9.971 -1.708 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.127 -11.541 -1.069 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.331 -10.205 1.954 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.090 -11.674 1.003 1.00 0.00 H new ATOM 324 N VAL A 21 4.735 -4.421 1.955 1.00 0.00 N ATOM 325 CA VAL A 21 5.389 -3.931 3.223 1.00 0.00 C ATOM 326 C VAL A 21 6.021 -2.545 2.979 1.00 0.00 C ATOM 327 O VAL A 21 5.708 -1.600 3.682 1.00 0.00 O ATOM 328 CB VAL A 21 6.463 -4.987 3.591 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.270 -4.523 4.813 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.788 -6.328 3.923 1.00 0.00 C ATOM 0 H VAL A 21 5.121 -5.290 1.586 1.00 0.00 H new ATOM 0 HA VAL A 21 4.674 -3.816 4.037 1.00 0.00 H new ATOM 0 HB VAL A 21 7.131 -5.109 2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.020 -5.274 5.060 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.764 -3.578 4.586 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.600 -4.387 5.662 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.549 -7.065 4.180 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.111 -6.195 4.767 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.225 -6.676 3.057 1.00 0.00 H new ATOM 340 N GLU A 22 6.882 -2.419 1.975 1.00 0.00 N ATOM 341 CA GLU A 22 7.519 -1.083 1.672 1.00 0.00 C ATOM 342 C GLU A 22 6.490 -0.100 1.068 1.00 0.00 C ATOM 343 O GLU A 22 6.507 1.067 1.388 1.00 0.00 O ATOM 344 CB GLU A 22 8.701 -1.353 0.704 1.00 0.00 C ATOM 345 CG GLU A 22 8.216 -1.923 -0.643 1.00 0.00 C ATOM 346 CD GLU A 22 9.379 -2.587 -1.385 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.088 -1.885 -2.088 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.535 -3.790 -1.246 1.00 0.00 O ATOM 0 H GLU A 22 7.167 -3.180 1.359 1.00 0.00 H new ATOM 0 HA GLU A 22 7.883 -0.610 2.584 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.249 -0.427 0.531 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.397 -2.053 1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.421 -2.649 -0.474 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.794 -1.125 -1.253 1.00 0.00 H new ATOM 355 N TRP A 23 5.590 -0.566 0.218 1.00 0.00 N ATOM 356 CA TRP A 23 4.556 0.314 -0.398 1.00 0.00 C ATOM 357 C TRP A 23 3.673 0.993 0.663 1.00 0.00 C ATOM 358 O TRP A 23 3.297 2.137 0.490 1.00 0.00 O ATOM 359 CB TRP A 23 3.774 -0.661 -1.281 1.00 0.00 C ATOM 360 CG TRP A 23 2.761 0.047 -2.074 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.910 0.433 -3.338 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.451 0.438 -1.659 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.737 1.053 -3.749 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.799 1.074 -2.728 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.791 0.289 -0.451 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.504 1.554 -2.594 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.515 0.767 -0.296 1.00 0.00 C ATOM 368 CH2 TRP A 23 -1.167 1.399 -1.370 1.00 0.00 C ATOM 0 H TRP A 23 5.537 -1.542 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 23 4.973 1.151 -0.958 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.460 -1.186 -1.946 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.293 -1.415 -0.659 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.793 0.289 -3.942 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.585 1.442 -4.680 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.287 -0.198 0.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.996 2.039 -3.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.023 0.650 0.650 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.177 1.764 -1.251 1.00 0.00 H new ATOM 379 N LEU A 24 3.358 0.320 1.757 1.00 0.00 N ATOM 380 CA LEU A 24 2.510 0.963 2.825 1.00 0.00 C ATOM 381 C LEU A 24 3.281 2.084 3.581 1.00 0.00 C ATOM 382 O LEU A 24 2.672 2.834 4.326 1.00 0.00 O ATOM 383 CB LEU A 24 2.104 -0.174 3.782 1.00 0.00 C ATOM 384 CG LEU A 24 0.964 -1.005 3.160 1.00 0.00 C ATOM 385 CD1 LEU A 24 0.862 -2.356 3.876 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.370 -0.256 3.298 1.00 0.00 C ATOM 0 H LEU A 24 3.649 -0.638 1.954 1.00 0.00 H new ATOM 0 HA LEU A 24 1.639 1.450 2.388 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.963 -0.814 3.985 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.783 0.241 4.737 1.00 0.00 H new ATOM 0 HG LEU A 24 1.179 -1.164 2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.056 -2.942 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.803 -2.896 3.770 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.655 -2.193 4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.169 -0.851 2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.585 -0.087 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.304 0.703 2.783 1.00 0.00 H new ATOM 398 N ARG A 25 4.597 2.225 3.381 1.00 0.00 N ATOM 399 CA ARG A 25 5.374 3.320 4.076 1.00 0.00 C ATOM 400 C ARG A 25 5.952 4.334 3.070 1.00 0.00 C ATOM 401 O ARG A 25 5.801 5.532 3.262 1.00 0.00 O ATOM 402 CB ARG A 25 6.530 2.690 4.897 1.00 0.00 C ATOM 403 CG ARG A 25 7.139 1.438 4.245 1.00 0.00 C ATOM 404 CD ARG A 25 8.202 0.840 5.181 1.00 0.00 C ATOM 405 NE ARG A 25 7.899 -0.622 5.254 1.00 0.00 N ATOM 406 CZ ARG A 25 8.871 -1.495 5.386 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.693 -1.726 4.383 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.018 -2.139 6.523 1.00 0.00 N ATOM 0 H ARG A 25 5.153 1.628 2.769 1.00 0.00 H new ATOM 0 HA ARG A 25 4.689 3.854 4.735 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.314 3.435 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.160 2.429 5.888 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.359 0.703 4.045 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.587 1.696 3.285 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.206 1.013 4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.157 1.299 6.169 1.00 0.00 H new ATOM 0 HE ARG A 25 6.932 -0.943 5.201 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.575 -1.226 3.502 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.447 -2.405 4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.379 -1.959 7.297 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.771 -2.818 6.631 1.00 0.00 H new ATOM 422 N LYS A 26 6.628 3.880 2.017 1.00 0.00 N ATOM 423 CA LYS A 26 7.229 4.857 1.030 1.00 0.00 C ATOM 424 C LYS A 26 6.264 5.290 -0.099 1.00 0.00 C ATOM 425 O LYS A 26 6.688 5.982 -1.004 1.00 0.00 O ATOM 426 CB LYS A 26 8.570 4.259 0.495 1.00 0.00 C ATOM 427 CG LYS A 26 8.429 2.851 -0.114 1.00 0.00 C ATOM 428 CD LYS A 26 7.268 2.820 -1.099 1.00 0.00 C ATOM 429 CE LYS A 26 7.348 1.565 -1.979 1.00 0.00 C ATOM 430 NZ LYS A 26 6.345 1.770 -3.072 1.00 0.00 N ATOM 0 H LYS A 26 6.785 2.895 1.805 1.00 0.00 H new ATOM 0 HA LYS A 26 7.432 5.791 1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.980 4.931 -0.259 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.290 4.220 1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.353 2.571 -0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.265 2.119 0.677 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.322 2.833 -0.557 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.289 3.713 -1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.351 1.437 -2.387 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.121 0.668 -1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.013 0.846 -3.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.538 2.314 -2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.787 2.292 -3.855 1.00 0.00 H new ATOM 444 N LYS A 27 4.979 4.920 -0.056 1.00 0.00 N ATOM 445 CA LYS A 27 4.009 5.358 -1.124 1.00 0.00 C ATOM 446 C LYS A 27 4.049 6.886 -1.305 1.00 0.00 C ATOM 447 O LYS A 27 4.259 7.374 -2.406 1.00 0.00 O ATOM 448 CB LYS A 27 2.625 4.935 -0.612 1.00 0.00 C ATOM 449 CG LYS A 27 1.971 4.041 -1.643 1.00 0.00 C ATOM 450 CD LYS A 27 0.609 4.619 -2.054 1.00 0.00 C ATOM 451 CE LYS A 27 0.807 5.907 -2.872 1.00 0.00 C ATOM 452 NZ LYS A 27 -0.544 6.539 -2.967 1.00 0.00 N ATOM 0 H LYS A 27 4.573 4.336 0.675 1.00 0.00 H new ATOM 0 HA LYS A 27 4.251 4.913 -2.089 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.720 4.408 0.338 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.007 5.814 -0.429 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.615 3.950 -2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.842 3.038 -1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.057 3.886 -2.643 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.012 4.830 -1.167 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.518 6.574 -2.385 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.205 5.685 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.477 7.422 -3.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.200 5.887 -3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.897 6.749 -2.012 1.00 0.00 H new ATOM 466 N LEU A 28 3.868 7.630 -0.222 1.00 0.00 N ATOM 467 CA LEU A 28 3.913 9.135 -0.295 1.00 0.00 C ATOM 468 C LEU A 28 5.321 9.626 -0.717 1.00 0.00 C ATOM 469 O LEU A 28 5.445 10.649 -1.370 1.00 0.00 O ATOM 470 CB LEU A 28 3.531 9.659 1.114 1.00 0.00 C ATOM 471 CG LEU A 28 4.539 9.190 2.191 1.00 0.00 C ATOM 472 CD1 LEU A 28 5.467 10.347 2.581 1.00 0.00 C ATOM 473 CD2 LEU A 28 3.777 8.710 3.432 1.00 0.00 C ATOM 0 H LEU A 28 3.691 7.254 0.709 1.00 0.00 H new ATOM 0 HA LEU A 28 3.219 9.512 -1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.494 10.748 1.100 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.532 9.310 1.374 1.00 0.00 H new ATOM 0 HG LEU A 28 5.136 8.372 1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.173 10.008 3.339 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.014 10.687 1.702 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.874 11.170 2.980 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.487 8.380 4.190 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.176 9.528 3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.125 7.880 3.160 1.00 0.00 H new ATOM 485 N GLN A 29 6.372 8.886 -0.367 1.00 0.00 N ATOM 486 CA GLN A 29 7.773 9.279 -0.762 1.00 0.00 C ATOM 487 C GLN A 29 7.952 9.081 -2.281 1.00 0.00 C ATOM 488 O GLN A 29 8.445 9.964 -2.963 1.00 0.00 O ATOM 489 CB GLN A 29 8.723 8.343 0.016 1.00 0.00 C ATOM 490 CG GLN A 29 8.582 8.565 1.532 1.00 0.00 C ATOM 491 CD GLN A 29 9.641 7.742 2.278 1.00 0.00 C ATOM 492 OE1 GLN A 29 10.826 7.971 2.122 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.266 6.791 3.095 1.00 0.00 N ATOM 0 H GLN A 29 6.310 8.025 0.177 1.00 0.00 H new ATOM 0 HA GLN A 29 7.981 10.324 -0.532 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.498 7.304 -0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.753 8.526 -0.289 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.699 9.623 1.766 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.584 8.274 1.860 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.274 6.595 3.229 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.966 6.245 3.598 1.00 0.00 H new ATOM 502 N ASP A 30 7.524 7.925 -2.805 1.00 0.00 N ATOM 503 CA ASP A 30 7.616 7.602 -4.278 1.00 0.00 C ATOM 504 C ASP A 30 9.069 7.646 -4.813 1.00 0.00 C ATOM 505 O ASP A 30 10.012 7.905 -4.080 1.00 0.00 O ATOM 506 CB ASP A 30 6.728 8.648 -4.984 1.00 0.00 C ATOM 507 CG ASP A 30 5.898 7.969 -6.079 1.00 0.00 C ATOM 508 OD1 ASP A 30 4.808 7.509 -5.770 1.00 0.00 O ATOM 509 OD2 ASP A 30 6.367 7.916 -7.207 1.00 0.00 O ATOM 0 H ASP A 30 7.106 7.180 -2.247 1.00 0.00 H new ATOM 0 HA ASP A 30 7.282 6.582 -4.469 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.069 9.128 -4.260 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.349 9.432 -5.418 1.00 0.00 H new ATOM 514 N VAL A 31 9.238 7.380 -6.099 1.00 0.00 N ATOM 515 CA VAL A 31 10.604 7.392 -6.733 1.00 0.00 C ATOM 516 C VAL A 31 10.585 8.168 -8.078 1.00 0.00 C ATOM 517 O VAL A 31 11.610 8.735 -8.418 1.00 0.00 O ATOM 518 CB VAL A 31 10.984 5.897 -6.917 1.00 0.00 C ATOM 519 CG1 VAL A 31 10.126 5.225 -8.006 1.00 0.00 C ATOM 520 CG2 VAL A 31 12.466 5.785 -7.299 1.00 0.00 C ATOM 521 OXT VAL A 31 9.550 8.189 -8.739 1.00 0.00 O ATOM 0 H VAL A 31 8.477 7.153 -6.739 1.00 0.00 H new ATOM 0 HA VAL A 31 11.341 7.906 -6.117 1.00 0.00 H new ATOM 0 HB VAL A 31 10.799 5.386 -5.972 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.420 4.180 -8.107 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.074 5.281 -7.726 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.277 5.738 -8.956 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.730 4.735 -7.428 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.643 6.321 -8.232 1.00 0.00 H new ATOM 0 HG23 VAL A 31 13.079 6.219 -6.509 1.00 0.00 H new TER 531 VAL A 31