USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 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 16 ASN : amide:sc= -0.191 X(o=-0.19,f=0) USER MOD Set 1.2: A 18 MET CE :methyl -166:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ 138:sc= -0.235 (180deg=-2.41) USER MOD Single : A 1 SER OG : rot 140:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.35 X(o=-0.35,f=-0.065) USER MOD Single : A 8 MET CE :methyl 173:sc= 0 (180deg=-0.00454) USER MOD Single : A 9 HIS : no HE2:sc= -0.682 X(o=-0.68,f=-0.81) USER MOD Single : A 10 ASN : amide:sc= -0.222 X(o=-0.22,f=-0.052) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -1.89 K(o=-1.9,f=-3.5) USER MOD Single : A 17 SER OG : rot 52:sc= 0.225 USER MOD Single : A 26 LYS NZ :NH3+ -125:sc= -0.208 (180deg=-0.729) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.189) USER MOD Single : A 29 GLN : amide:sc= 0.219 X(o=0.22,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -11.169 1.772 -4.266 1.00 0.00 N ATOM 2 CA SER A 1 -11.610 0.626 -3.396 1.00 0.00 C ATOM 3 C SER A 1 -12.511 1.121 -2.245 1.00 0.00 C ATOM 4 O SER A 1 -13.667 0.733 -2.176 1.00 0.00 O ATOM 5 CB SER A 1 -10.334 -0.042 -2.841 1.00 0.00 C ATOM 6 OG SER A 1 -10.618 -1.395 -2.511 1.00 0.00 O ATOM 0 H1 SER A 1 -10.164 1.657 -4.509 1.00 0.00 H new ATOM 0 H2 SER A 1 -11.737 1.785 -5.137 1.00 0.00 H new ATOM 0 H3 SER A 1 -11.301 2.667 -3.754 1.00 0.00 H new ATOM 0 HA SER A 1 -12.198 -0.087 -3.974 1.00 0.00 H new ATOM 0 HB2 SER A 1 -9.535 0.004 -3.580 1.00 0.00 H new ATOM 0 HB3 SER A 1 -9.983 0.494 -1.959 1.00 0.00 H new ATOM 0 HG SER A 1 -9.863 -1.961 -2.774 1.00 0.00 H new ATOM 14 N VAL A 2 -11.998 1.958 -1.335 1.00 0.00 N ATOM 15 CA VAL A 2 -12.848 2.443 -0.186 1.00 0.00 C ATOM 16 C VAL A 2 -12.631 3.957 0.097 1.00 0.00 C ATOM 17 O VAL A 2 -13.310 4.776 -0.500 1.00 0.00 O ATOM 18 CB VAL A 2 -12.476 1.568 1.036 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.492 1.826 2.155 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.492 0.075 0.672 1.00 0.00 C ATOM 0 H VAL A 2 -11.042 2.314 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 2 -13.908 2.345 -0.422 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.470 1.830 1.362 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.241 1.215 3.022 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.467 2.879 2.434 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.492 1.567 1.806 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.227 -0.516 1.549 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.489 -0.206 0.333 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.771 -0.113 -0.124 1.00 0.00 H new ATOM 30 N SER A 3 -11.730 4.343 1.013 1.00 0.00 N ATOM 31 CA SER A 3 -11.531 5.798 1.329 1.00 0.00 C ATOM 32 C SER A 3 -10.076 6.233 1.081 1.00 0.00 C ATOM 33 O SER A 3 -9.240 5.432 0.723 1.00 0.00 O ATOM 34 CB SER A 3 -11.879 5.925 2.820 1.00 0.00 C ATOM 35 OG SER A 3 -13.283 5.770 2.994 1.00 0.00 O ATOM 0 H SER A 3 -11.136 3.704 1.542 1.00 0.00 H new ATOM 0 HA SER A 3 -12.150 6.435 0.697 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.345 5.169 3.395 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.560 6.897 3.197 1.00 0.00 H new ATOM 0 HG SER A 3 -13.505 5.849 3.945 1.00 0.00 H new ATOM 41 N GLU A 4 -9.763 7.501 1.299 1.00 0.00 N ATOM 42 CA GLU A 4 -8.341 7.999 1.101 1.00 0.00 C ATOM 43 C GLU A 4 -7.332 7.213 1.983 1.00 0.00 C ATOM 44 O GLU A 4 -6.149 7.192 1.690 1.00 0.00 O ATOM 45 CB GLU A 4 -8.359 9.485 1.507 1.00 0.00 C ATOM 46 CG GLU A 4 -8.624 10.367 0.274 1.00 0.00 C ATOM 47 CD GLU A 4 -10.099 10.266 -0.147 1.00 0.00 C ATOM 48 OE1 GLU A 4 -10.916 10.950 0.449 1.00 0.00 O ATOM 49 OE2 GLU A 4 -10.386 9.502 -1.057 1.00 0.00 O ATOM 0 H GLU A 4 -10.426 8.213 1.605 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.021 7.858 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.130 9.655 2.258 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.406 9.758 1.961 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.373 11.404 0.499 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.982 10.055 -0.549 1.00 0.00 H new ATOM 56 N ILE A 5 -7.799 6.570 3.047 1.00 0.00 N ATOM 57 CA ILE A 5 -6.901 5.780 3.957 1.00 0.00 C ATOM 58 C ILE A 5 -7.202 4.275 3.814 1.00 0.00 C ATOM 59 O ILE A 5 -6.298 3.475 3.640 1.00 0.00 O ATOM 60 CB ILE A 5 -7.267 6.263 5.376 1.00 0.00 C ATOM 61 CG1 ILE A 5 -6.942 7.764 5.535 1.00 0.00 C ATOM 62 CG2 ILE A 5 -6.480 5.464 6.429 1.00 0.00 C ATOM 63 CD1 ILE A 5 -8.234 8.588 5.481 1.00 0.00 C ATOM 0 H ILE A 5 -8.782 6.565 3.320 1.00 0.00 H new ATOM 0 HA ILE A 5 -5.844 5.921 3.730 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.336 6.107 5.523 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.431 7.936 6.482 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.264 8.084 4.744 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.747 5.814 7.426 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.723 4.405 6.339 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.411 5.605 6.269 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.996 9.646 5.594 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.728 8.428 4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.898 8.277 6.288 1.00 0.00 H new ATOM 75 N GLN A 6 -8.471 3.899 3.904 1.00 0.00 N ATOM 76 CA GLN A 6 -8.878 2.462 3.797 1.00 0.00 C ATOM 77 C GLN A 6 -8.500 1.876 2.415 1.00 0.00 C ATOM 78 O GLN A 6 -8.049 0.747 2.344 1.00 0.00 O ATOM 79 CB GLN A 6 -10.394 2.488 4.040 1.00 0.00 C ATOM 80 CG GLN A 6 -10.988 1.094 3.912 1.00 0.00 C ATOM 81 CD GLN A 6 -10.479 0.180 5.040 1.00 0.00 C ATOM 82 OE1 GLN A 6 -11.074 0.119 6.098 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.399 -0.537 4.861 1.00 0.00 N ATOM 0 H GLN A 6 -9.246 4.546 4.049 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.369 1.816 4.513 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.600 2.886 5.034 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -10.870 3.158 3.324 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.076 1.152 3.947 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.723 0.668 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.896 -0.489 3.975 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.060 -1.144 5.608 1.00 0.00 H new ATOM 92 N LEU A 7 -8.641 2.644 1.337 1.00 0.00 N ATOM 93 CA LEU A 7 -8.239 2.146 -0.037 1.00 0.00 C ATOM 94 C LEU A 7 -6.747 1.743 -0.024 1.00 0.00 C ATOM 95 O LEU A 7 -6.383 0.732 -0.593 1.00 0.00 O ATOM 96 CB LEU A 7 -8.460 3.338 -0.990 1.00 0.00 C ATOM 97 CG LEU A 7 -8.581 2.886 -2.450 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.051 4.077 -3.292 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.228 2.398 -2.989 1.00 0.00 C ATOM 0 H LEU A 7 -9.017 3.592 1.353 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.816 1.274 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.364 3.873 -0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.630 4.039 -0.894 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.294 2.063 -2.507 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.142 3.772 -4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.019 4.420 -2.928 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.326 4.887 -3.213 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.342 2.083 -4.026 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.501 3.208 -2.933 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.880 1.556 -2.390 1.00 0.00 H new ATOM 111 N MET A 8 -5.897 2.521 0.650 1.00 0.00 N ATOM 112 CA MET A 8 -4.420 2.182 0.738 1.00 0.00 C ATOM 113 C MET A 8 -4.243 0.805 1.400 1.00 0.00 C ATOM 114 O MET A 8 -3.423 0.014 0.973 1.00 0.00 O ATOM 115 CB MET A 8 -3.756 3.263 1.617 1.00 0.00 C ATOM 116 CG MET A 8 -4.047 4.662 1.067 1.00 0.00 C ATOM 117 SD MET A 8 -2.818 5.834 1.698 1.00 0.00 S ATOM 118 CE MET A 8 -2.976 7.065 0.380 1.00 0.00 C ATOM 0 H MET A 8 -6.167 3.374 1.140 1.00 0.00 H new ATOM 0 HA MET A 8 -3.970 2.152 -0.254 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.125 3.185 2.639 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.679 3.098 1.654 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.023 4.647 -0.023 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.048 4.977 1.360 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.388 7.947 0.634 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.612 6.644 -0.557 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.023 7.346 0.269 1.00 0.00 H new ATOM 128 N HIS A 9 -5.032 0.522 2.428 1.00 0.00 N ATOM 129 CA HIS A 9 -4.955 -0.815 3.132 1.00 0.00 C ATOM 130 C HIS A 9 -5.464 -1.926 2.189 1.00 0.00 C ATOM 131 O HIS A 9 -4.842 -2.971 2.077 1.00 0.00 O ATOM 132 CB HIS A 9 -5.861 -0.719 4.382 1.00 0.00 C ATOM 133 CG HIS A 9 -5.447 0.432 5.278 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.118 0.768 5.506 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.187 1.337 5.996 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.105 1.833 6.327 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.339 2.220 6.656 1.00 0.00 N ATOM 0 H HIS A 9 -5.728 1.163 2.809 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.930 -1.055 3.416 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.898 -0.587 4.073 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.812 -1.653 4.941 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.301 0.293 5.121 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.266 1.360 6.042 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.205 2.316 6.678 1.00 0.00 H new ATOM 145 N ASN A 10 -6.578 -1.689 1.495 1.00 0.00 N ATOM 146 CA ASN A 10 -7.135 -2.708 0.525 1.00 0.00 C ATOM 147 C ASN A 10 -6.132 -2.959 -0.617 1.00 0.00 C ATOM 148 O ASN A 10 -5.905 -4.093 -1.006 1.00 0.00 O ATOM 149 CB ASN A 10 -8.431 -2.097 -0.040 1.00 0.00 C ATOM 150 CG ASN A 10 -9.602 -2.389 0.905 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.211 -3.437 0.829 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.949 -1.500 1.795 1.00 0.00 N ATOM 0 H ASN A 10 -7.122 -0.829 1.564 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.322 -3.663 1.017 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.312 -1.021 -0.163 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.638 -2.510 -1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.730 -1.686 2.424 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.439 -0.619 1.861 1.00 0.00 H new ATOM 159 N LEU A 11 -5.517 -1.902 -1.132 1.00 0.00 N ATOM 160 CA LEU A 11 -4.504 -2.047 -2.234 1.00 0.00 C ATOM 161 C LEU A 11 -3.064 -2.011 -1.662 1.00 0.00 C ATOM 162 O LEU A 11 -2.131 -1.600 -2.337 1.00 0.00 O ATOM 163 CB LEU A 11 -4.765 -0.854 -3.171 1.00 0.00 C ATOM 164 CG LEU A 11 -5.669 -1.288 -4.337 1.00 0.00 C ATOM 165 CD1 LEU A 11 -7.085 -1.589 -3.826 1.00 0.00 C ATOM 166 CD2 LEU A 11 -5.730 -0.165 -5.377 1.00 0.00 C ATOM 0 H LEU A 11 -5.680 -0.942 -0.829 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.595 -2.998 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.237 -0.042 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.820 -0.470 -3.556 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.257 -2.190 -4.790 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.716 -1.895 -4.661 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.043 -2.391 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.503 -0.694 -3.365 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.370 -0.470 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.136 0.736 -4.917 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.727 0.040 -5.751 1.00 0.00 H new ATOM 178 N GLY A 12 -2.882 -2.461 -0.430 1.00 0.00 N ATOM 179 CA GLY A 12 -1.526 -2.487 0.200 1.00 0.00 C ATOM 180 C GLY A 12 -1.208 -3.917 0.672 1.00 0.00 C ATOM 181 O GLY A 12 -0.635 -4.098 1.732 1.00 0.00 O ATOM 0 H GLY A 12 -3.631 -2.814 0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.774 -2.153 -0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.492 -1.798 1.044 1.00 0.00 H new ATOM 185 N LYS A 13 -1.584 -4.931 -0.107 1.00 0.00 N ATOM 186 CA LYS A 13 -1.313 -6.366 0.290 1.00 0.00 C ATOM 187 C LYS A 13 -1.228 -7.329 -0.927 1.00 0.00 C ATOM 188 O LYS A 13 -0.428 -8.244 -0.918 1.00 0.00 O ATOM 189 CB LYS A 13 -2.450 -6.764 1.257 1.00 0.00 C ATOM 190 CG LYS A 13 -3.839 -6.650 0.595 1.00 0.00 C ATOM 191 CD LYS A 13 -4.265 -8.016 0.045 1.00 0.00 C ATOM 192 CE LYS A 13 -4.699 -8.930 1.199 1.00 0.00 C ATOM 193 NZ LYS A 13 -5.201 -10.184 0.558 1.00 0.00 N ATOM 0 H LYS A 13 -2.066 -4.820 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.336 -6.447 0.766 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.294 -7.787 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.416 -6.125 2.139 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.570 -6.296 1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.809 -5.916 -0.211 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.085 -7.894 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.439 -8.472 -0.501 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.864 -9.140 1.867 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.477 -8.459 1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.513 -10.849 1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.002 -9.958 -0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.438 -10.618 -0.000 1.00 0.00 H new ATOM 207 N HIS A 14 -2.049 -7.142 -1.952 1.00 0.00 N ATOM 208 CA HIS A 14 -2.036 -8.057 -3.175 1.00 0.00 C ATOM 209 C HIS A 14 -0.616 -8.279 -3.759 1.00 0.00 C ATOM 210 O HIS A 14 -0.253 -9.393 -4.085 1.00 0.00 O ATOM 211 CB HIS A 14 -2.983 -7.413 -4.235 1.00 0.00 C ATOM 212 CG HIS A 14 -2.673 -5.939 -4.445 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.760 -5.493 -5.388 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.110 -4.813 -3.792 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.673 -4.156 -5.266 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.479 -3.693 -4.314 1.00 0.00 N ATOM 0 H HIS A 14 -2.736 -6.389 -1.999 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.379 -9.050 -2.884 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.884 -7.944 -5.182 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.018 -7.525 -3.914 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.836 -4.801 -2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.027 -3.534 -5.868 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.606 -2.722 -4.029 1.00 0.00 H new ATOM 224 N LEU A 15 0.131 -7.206 -3.886 1.00 0.00 N ATOM 225 CA LEU A 15 1.551 -7.166 -4.444 1.00 0.00 C ATOM 226 C LEU A 15 2.277 -8.536 -4.455 1.00 0.00 C ATOM 227 O LEU A 15 2.450 -9.119 -5.513 1.00 0.00 O ATOM 228 CB LEU A 15 2.346 -6.166 -3.554 1.00 0.00 C ATOM 229 CG LEU A 15 1.539 -4.891 -3.247 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.757 -5.078 -1.947 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.485 -3.705 -3.090 1.00 0.00 C ATOM 0 H LEU A 15 -0.203 -6.283 -3.607 1.00 0.00 H new ATOM 0 HA LEU A 15 1.497 -6.865 -5.490 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.621 -6.654 -2.619 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.274 -5.894 -4.056 1.00 0.00 H new ATOM 0 HG LEU A 15 0.849 -4.703 -4.069 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.187 -4.174 -1.732 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.074 -5.921 -2.051 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.451 -5.272 -1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.908 -2.806 -2.873 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.178 -3.898 -2.271 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.046 -3.562 -4.014 1.00 0.00 H new ATOM 243 N ASN A 16 2.718 -9.037 -3.299 1.00 0.00 N ATOM 244 CA ASN A 16 3.458 -10.352 -3.250 1.00 0.00 C ATOM 245 C ASN A 16 3.615 -10.850 -1.791 1.00 0.00 C ATOM 246 O ASN A 16 2.980 -11.809 -1.393 1.00 0.00 O ATOM 247 CB ASN A 16 4.828 -10.053 -3.909 1.00 0.00 C ATOM 248 CG ASN A 16 5.751 -11.270 -3.803 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.599 -12.232 -4.531 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.708 -11.266 -2.920 1.00 0.00 N ATOM 0 H ASN A 16 2.593 -8.585 -2.393 1.00 0.00 H new ATOM 0 HA ASN A 16 2.926 -11.149 -3.769 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.684 -9.788 -4.957 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.292 -9.194 -3.424 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.330 -12.070 -2.839 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.835 -10.459 -2.309 1.00 0.00 H new ATOM 257 N SER A 17 4.467 -10.201 -1.016 1.00 0.00 N ATOM 258 CA SER A 17 4.725 -10.587 0.422 1.00 0.00 C ATOM 259 C SER A 17 5.569 -9.475 1.064 1.00 0.00 C ATOM 260 O SER A 17 5.166 -8.864 2.041 1.00 0.00 O ATOM 261 CB SER A 17 5.503 -11.916 0.383 1.00 0.00 C ATOM 262 OG SER A 17 4.636 -12.979 0.758 1.00 0.00 O ATOM 0 H SER A 17 5.010 -9.397 -1.330 1.00 0.00 H new ATOM 0 HA SER A 17 3.810 -10.708 1.001 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.899 -12.090 -0.618 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.356 -11.871 1.060 1.00 0.00 H new ATOM 0 HG SER A 17 3.822 -12.945 0.213 1.00 0.00 H new ATOM 268 N MET A 18 6.711 -9.181 0.466 1.00 0.00 N ATOM 269 CA MET A 18 7.591 -8.070 0.951 1.00 0.00 C ATOM 270 C MET A 18 7.227 -6.750 0.215 1.00 0.00 C ATOM 271 O MET A 18 7.549 -5.674 0.691 1.00 0.00 O ATOM 272 CB MET A 18 9.038 -8.522 0.635 1.00 0.00 C ATOM 273 CG MET A 18 9.379 -8.329 -0.856 1.00 0.00 C ATOM 274 SD MET A 18 10.776 -9.393 -1.300 1.00 0.00 S ATOM 275 CE MET A 18 9.813 -10.841 -1.803 1.00 0.00 C ATOM 0 H MET A 18 7.070 -9.676 -0.350 1.00 0.00 H new ATOM 0 HA MET A 18 7.471 -7.874 2.016 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.739 -7.953 1.246 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.159 -9.571 0.904 1.00 0.00 H new ATOM 0 HG2 MET A 18 8.513 -8.572 -1.472 1.00 0.00 H new ATOM 0 HG3 MET A 18 9.627 -7.286 -1.051 1.00 0.00 H new ATOM 0 HE1 MET A 18 10.471 -11.706 -1.882 1.00 0.00 H new ATOM 0 HE2 MET A 18 9.040 -11.040 -1.061 1.00 0.00 H new ATOM 0 HE3 MET A 18 9.347 -10.650 -2.770 1.00 0.00 H new ATOM 285 N GLU A 19 6.558 -6.836 -0.943 1.00 0.00 N ATOM 286 CA GLU A 19 6.175 -5.602 -1.715 1.00 0.00 C ATOM 287 C GLU A 19 5.152 -4.762 -0.938 1.00 0.00 C ATOM 288 O GLU A 19 5.268 -3.558 -0.906 1.00 0.00 O ATOM 289 CB GLU A 19 5.595 -6.094 -3.052 1.00 0.00 C ATOM 290 CG GLU A 19 6.692 -6.778 -3.898 1.00 0.00 C ATOM 291 CD GLU A 19 7.925 -5.865 -4.047 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.817 -4.846 -4.713 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.955 -6.202 -3.485 1.00 0.00 O ATOM 0 H GLU A 19 6.268 -7.714 -1.374 1.00 0.00 H new ATOM 0 HA GLU A 19 7.037 -4.955 -1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.781 -6.795 -2.866 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.173 -5.254 -3.603 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.985 -7.717 -3.429 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.296 -7.024 -4.883 1.00 0.00 H new ATOM 300 N ARG A 20 4.178 -5.381 -0.287 1.00 0.00 N ATOM 301 CA ARG A 20 3.177 -4.579 0.530 1.00 0.00 C ATOM 302 C ARG A 20 3.886 -3.880 1.706 1.00 0.00 C ATOM 303 O ARG A 20 3.506 -2.784 2.080 1.00 0.00 O ATOM 304 CB ARG A 20 2.081 -5.535 1.066 1.00 0.00 C ATOM 305 CG ARG A 20 2.661 -6.837 1.637 1.00 0.00 C ATOM 306 CD ARG A 20 2.372 -7.977 0.656 1.00 0.00 C ATOM 307 NE ARG A 20 1.261 -8.764 1.275 1.00 0.00 N ATOM 308 CZ ARG A 20 1.286 -10.073 1.254 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.785 -10.720 0.226 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.808 -10.734 2.265 1.00 0.00 N ATOM 0 H ARG A 20 4.031 -6.390 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 20 2.723 -3.816 -0.102 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.508 -5.026 1.841 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.386 -5.773 0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.735 -6.736 1.792 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.218 -7.054 2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.082 -7.590 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.255 -8.597 0.504 1.00 0.00 H new ATOM 0 HE ARG A 20 0.480 -8.279 1.716 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.378 -10.203 -0.553 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.803 -11.740 0.207 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.192 -10.227 3.062 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.829 -11.754 2.251 1.00 0.00 H new ATOM 324 N VAL A 21 4.923 -4.499 2.271 1.00 0.00 N ATOM 325 CA VAL A 21 5.678 -3.862 3.411 1.00 0.00 C ATOM 326 C VAL A 21 6.305 -2.543 2.924 1.00 0.00 C ATOM 327 O VAL A 21 6.021 -1.500 3.477 1.00 0.00 O ATOM 328 CB VAL A 21 6.770 -4.873 3.845 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.683 -4.240 4.909 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.116 -6.132 4.434 1.00 0.00 C ATOM 0 H VAL A 21 5.271 -5.415 1.987 1.00 0.00 H new ATOM 0 HA VAL A 21 5.027 -3.630 4.254 1.00 0.00 H new ATOM 0 HB VAL A 21 7.361 -5.142 2.969 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.447 -4.958 5.207 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.162 -3.352 4.496 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.089 -3.960 5.779 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.891 -6.837 4.736 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.516 -5.858 5.302 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.477 -6.596 3.682 1.00 0.00 H new ATOM 340 N GLU A 22 7.133 -2.589 1.884 1.00 0.00 N ATOM 341 CA GLU A 22 7.769 -1.329 1.343 1.00 0.00 C ATOM 342 C GLU A 22 6.705 -0.379 0.754 1.00 0.00 C ATOM 343 O GLU A 22 6.783 0.815 0.953 1.00 0.00 O ATOM 344 CB GLU A 22 8.809 -1.764 0.273 1.00 0.00 C ATOM 345 CG GLU A 22 8.140 -2.497 -0.906 1.00 0.00 C ATOM 346 CD GLU A 22 9.151 -3.393 -1.634 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.512 -4.422 -1.083 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.531 -3.046 -2.739 1.00 0.00 O ATOM 0 H GLU A 22 7.392 -3.444 1.392 1.00 0.00 H new ATOM 0 HA GLU A 22 8.262 -0.772 2.140 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.339 -0.887 -0.097 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.553 -2.415 0.732 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.309 -3.101 -0.541 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.723 -1.770 -1.603 1.00 0.00 H new ATOM 355 N TRP A 23 5.707 -0.902 0.054 1.00 0.00 N ATOM 356 CA TRP A 23 4.631 -0.061 -0.540 1.00 0.00 C ATOM 357 C TRP A 23 3.867 0.738 0.531 1.00 0.00 C ATOM 358 O TRP A 23 3.439 1.842 0.265 1.00 0.00 O ATOM 359 CB TRP A 23 3.749 -1.090 -1.250 1.00 0.00 C ATOM 360 CG TRP A 23 2.727 -0.426 -2.068 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.815 -0.203 -3.379 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.467 0.085 -1.631 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.650 0.428 -3.796 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.782 0.628 -2.732 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.879 0.119 -0.378 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.483 1.196 -2.584 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.390 0.687 -0.209 1.00 0.00 C ATOM 368 CH2 TRP A 23 -1.075 1.225 -1.314 1.00 0.00 C ATOM 0 H TRP A 23 5.604 -1.901 -0.126 1.00 0.00 H new ATOM 0 HA TRP A 23 5.006 0.708 -1.215 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.366 -1.731 -1.880 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.269 -1.734 -0.513 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.650 -0.468 -4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.458 0.708 -4.758 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.401 -0.294 0.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.000 1.609 -3.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.843 0.712 0.771 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.055 1.659 -1.184 1.00 0.00 H new ATOM 379 N LEU A 24 3.724 0.219 1.738 1.00 0.00 N ATOM 380 CA LEU A 24 3.012 1.000 2.813 1.00 0.00 C ATOM 381 C LEU A 24 3.963 2.035 3.491 1.00 0.00 C ATOM 382 O LEU A 24 3.613 2.605 4.513 1.00 0.00 O ATOM 383 CB LEU A 24 2.518 -0.052 3.825 1.00 0.00 C ATOM 384 CG LEU A 24 1.282 -0.787 3.271 1.00 0.00 C ATOM 385 CD1 LEU A 24 1.047 -2.071 4.072 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.042 0.112 3.381 1.00 0.00 C ATOM 0 H LEU A 24 4.065 -0.700 2.021 1.00 0.00 H new ATOM 0 HA LEU A 24 2.187 1.583 2.403 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.313 -0.768 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.269 0.431 4.770 1.00 0.00 H new ATOM 0 HG LEU A 24 1.456 -1.033 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.173 -2.590 3.679 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.921 -2.717 3.988 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.880 -1.821 5.120 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.826 -0.416 2.987 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.132 0.366 4.427 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.202 1.025 2.808 1.00 0.00 H new ATOM 398 N ARG A 25 5.151 2.292 2.927 1.00 0.00 N ATOM 399 CA ARG A 25 6.110 3.293 3.530 1.00 0.00 C ATOM 400 C ARG A 25 6.706 4.200 2.433 1.00 0.00 C ATOM 401 O ARG A 25 6.712 5.411 2.588 1.00 0.00 O ATOM 402 CB ARG A 25 7.266 2.531 4.253 1.00 0.00 C ATOM 403 CG ARG A 25 7.025 1.015 4.341 1.00 0.00 C ATOM 404 CD ARG A 25 8.021 0.372 5.318 1.00 0.00 C ATOM 405 NE ARG A 25 9.140 -0.158 4.470 1.00 0.00 N ATOM 406 CZ ARG A 25 9.698 -1.328 4.728 1.00 0.00 C ATOM 407 NH1 ARG A 25 9.913 -1.714 5.973 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.068 -2.104 3.731 1.00 0.00 N ATOM 0 H ARG A 25 5.487 1.845 2.074 1.00 0.00 H new ATOM 0 HA ARG A 25 5.567 3.913 4.244 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.201 2.714 3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.385 2.933 5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.005 0.821 4.671 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.132 0.565 3.354 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.389 1.102 6.039 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.549 -0.428 5.888 1.00 0.00 H new ATOM 0 HE ARG A 25 9.476 0.394 3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.648 -1.107 6.748 1.00 0.00 H new ATOM 0 HH12 ARG A 25 10.344 -2.619 6.159 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.923 -1.801 2.768 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.499 -3.008 3.922 1.00 0.00 H new ATOM 422 N LYS A 26 7.213 3.635 1.330 1.00 0.00 N ATOM 423 CA LYS A 26 7.816 4.507 0.247 1.00 0.00 C ATOM 424 C LYS A 26 6.783 5.009 -0.792 1.00 0.00 C ATOM 425 O LYS A 26 7.146 5.775 -1.668 1.00 0.00 O ATOM 426 CB LYS A 26 9.011 3.740 -0.407 1.00 0.00 C ATOM 427 CG LYS A 26 8.658 2.319 -0.886 1.00 0.00 C ATOM 428 CD LYS A 26 7.371 2.344 -1.697 1.00 0.00 C ATOM 429 CE LYS A 26 7.232 1.053 -2.515 1.00 0.00 C ATOM 430 NZ LYS A 26 6.085 1.287 -3.450 1.00 0.00 N ATOM 0 H LYS A 26 7.232 2.632 1.143 1.00 0.00 H new ATOM 0 HA LYS A 26 8.187 5.422 0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.379 4.317 -1.255 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.827 3.677 0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.471 1.919 -1.492 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.544 1.656 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.515 2.454 -1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.370 3.207 -2.363 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.148 0.838 -3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.041 0.198 -1.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.380 0.532 -3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.647 2.206 -3.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.431 1.285 -4.431 1.00 0.00 H new ATOM 444 N LYS A 27 5.512 4.611 -0.703 1.00 0.00 N ATOM 445 CA LYS A 27 4.478 5.102 -1.684 1.00 0.00 C ATOM 446 C LYS A 27 4.368 6.625 -1.629 1.00 0.00 C ATOM 447 O LYS A 27 4.533 7.295 -2.635 1.00 0.00 O ATOM 448 CB LYS A 27 3.149 4.478 -1.242 1.00 0.00 C ATOM 449 CG LYS A 27 2.732 3.455 -2.280 1.00 0.00 C ATOM 450 CD LYS A 27 1.465 3.920 -3.021 1.00 0.00 C ATOM 451 CE LYS A 27 1.708 5.271 -3.728 1.00 0.00 C ATOM 452 NZ LYS A 27 2.601 4.983 -4.898 1.00 0.00 N ATOM 0 H LYS A 27 5.158 3.970 0.007 1.00 0.00 H new ATOM 0 HA LYS A 27 4.743 4.826 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.258 4.005 -0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.384 5.248 -1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.542 3.302 -2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.546 2.495 -1.798 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.170 3.169 -3.754 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.640 4.017 -2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.767 5.712 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.175 5.986 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.606 5.801 -5.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.568 4.802 -4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.249 4.146 -5.406 1.00 0.00 H new ATOM 466 N LEU A 28 4.092 7.160 -0.452 1.00 0.00 N ATOM 467 CA LEU A 28 3.967 8.647 -0.286 1.00 0.00 C ATOM 468 C LEU A 28 5.287 9.367 -0.663 1.00 0.00 C ATOM 469 O LEU A 28 5.258 10.482 -1.154 1.00 0.00 O ATOM 470 CB LEU A 28 3.590 8.898 1.196 1.00 0.00 C ATOM 471 CG LEU A 28 4.681 8.370 2.159 1.00 0.00 C ATOM 472 CD1 LEU A 28 5.474 9.543 2.747 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.024 7.580 3.297 1.00 0.00 C ATOM 0 H LEU A 28 3.948 6.623 0.403 1.00 0.00 H new ATOM 0 HA LEU A 28 3.203 9.049 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.446 9.966 1.359 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.641 8.410 1.418 1.00 0.00 H new ATOM 0 HG LEU A 28 5.358 7.720 1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.239 9.162 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.948 10.102 1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.799 10.200 3.296 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.794 7.209 3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.342 8.230 3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.469 6.738 2.883 1.00 0.00 H new ATOM 485 N GLN A 29 6.433 8.722 -0.461 1.00 0.00 N ATOM 486 CA GLN A 29 7.757 9.342 -0.833 1.00 0.00 C ATOM 487 C GLN A 29 7.907 9.345 -2.368 1.00 0.00 C ATOM 488 O GLN A 29 8.351 10.322 -2.948 1.00 0.00 O ATOM 489 CB GLN A 29 8.839 8.452 -0.192 1.00 0.00 C ATOM 490 CG GLN A 29 8.814 8.603 1.336 1.00 0.00 C ATOM 491 CD GLN A 29 9.869 7.681 1.962 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.050 7.964 1.903 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.495 6.583 2.566 1.00 0.00 N ATOM 0 H GLN A 29 6.501 7.790 -0.053 1.00 0.00 H new ATOM 0 HA GLN A 29 7.839 10.372 -0.486 1.00 0.00 H new ATOM 0 HB2 GLN A 29 8.671 7.410 -0.464 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.821 8.728 -0.576 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.012 9.639 1.612 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.825 8.354 1.720 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.505 6.341 2.618 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.193 5.968 2.985 1.00 0.00 H new ATOM 502 N ASP A 30 7.515 8.252 -3.018 1.00 0.00 N ATOM 503 CA ASP A 30 7.595 8.145 -4.520 1.00 0.00 C ATOM 504 C ASP A 30 6.694 9.215 -5.179 1.00 0.00 C ATOM 505 O ASP A 30 7.132 9.921 -6.071 1.00 0.00 O ATOM 506 CB ASP A 30 7.114 6.702 -4.840 1.00 0.00 C ATOM 507 CG ASP A 30 6.567 6.591 -6.274 1.00 0.00 C ATOM 508 OD1 ASP A 30 7.367 6.539 -7.195 1.00 0.00 O ATOM 509 OD2 ASP A 30 5.354 6.561 -6.422 1.00 0.00 O ATOM 0 H ASP A 30 7.139 7.423 -2.558 1.00 0.00 H new ATOM 0 HA ASP A 30 8.599 8.321 -4.907 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.942 6.005 -4.711 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.339 6.411 -4.131 1.00 0.00 H new ATOM 514 N VAL A 31 5.450 9.334 -4.739 1.00 0.00 N ATOM 515 CA VAL A 31 4.514 10.365 -5.336 1.00 0.00 C ATOM 516 C VAL A 31 4.864 11.791 -4.843 1.00 0.00 C ATOM 517 O VAL A 31 4.616 12.722 -5.590 1.00 0.00 O ATOM 518 CB VAL A 31 3.063 9.973 -4.931 1.00 0.00 C ATOM 519 CG1 VAL A 31 2.737 8.558 -5.428 1.00 0.00 C ATOM 520 CG2 VAL A 31 2.869 10.034 -3.403 1.00 0.00 C ATOM 521 OXT VAL A 31 5.377 11.931 -3.738 1.00 0.00 O ATOM 0 H VAL A 31 5.044 8.765 -3.996 1.00 0.00 H new ATOM 0 HA VAL A 31 4.613 10.378 -6.421 1.00 0.00 H new ATOM 0 HB VAL A 31 2.387 10.691 -5.395 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.719 8.296 -5.138 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.825 8.524 -6.514 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.435 7.847 -4.985 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.845 9.755 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.561 9.343 -2.921 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.064 11.047 -3.052 1.00 0.00 H new TER 531 VAL A 31