USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 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 10 ASN : amide:sc= -0.617 X(o=-0.55,f=-0.14) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 178:sc= 0.0701 (180deg=0.0689) USER MOD Single : A 1 SER N :NH3+ -113:sc= 0.0603 (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 6 GLN : amide:sc= 0.314 X(o=0.31,f=0) USER MOD Single : A 8 MET CE :methyl 168:sc= 0 (180deg=-0.0998) USER MOD Single : A 9 HIS : no HD1:sc= -0.347 X(o=-0.35,f=-0.38) USER MOD Single : A 14 HIS : no HE2:sc= -2.66 K(o=-2.7,f=-6.3!) USER MOD Single : A 16 ASN : amide:sc= -0.205 X(o=-0.21,f=0) USER MOD Single : A 17 SER OG : rot 52:sc= 0.288 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc=-0.00357 (180deg=-0.0149) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.193 X(o=-0.19,f=-0.072) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -18.102 1.510 -1.849 1.00 0.00 N ATOM 2 CA SER A 1 -16.853 2.280 -1.518 1.00 0.00 C ATOM 3 C SER A 1 -16.601 2.307 0.004 1.00 0.00 C ATOM 4 O SER A 1 -17.477 1.986 0.796 1.00 0.00 O ATOM 5 CB SER A 1 -17.087 3.705 -2.042 1.00 0.00 C ATOM 6 OG SER A 1 -16.910 3.726 -3.454 1.00 0.00 O ATOM 0 H1 SER A 1 -17.849 0.643 -2.365 1.00 0.00 H new ATOM 0 H2 SER A 1 -18.598 1.258 -0.970 1.00 0.00 H new ATOM 0 H3 SER A 1 -18.724 2.096 -2.441 1.00 0.00 H new ATOM 0 HA SER A 1 -15.977 1.817 -1.973 1.00 0.00 H new ATOM 0 HB2 SER A 1 -18.093 4.038 -1.786 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.392 4.397 -1.567 1.00 0.00 H new ATOM 0 HG SER A 1 -17.061 4.634 -3.789 1.00 0.00 H new ATOM 14 N VAL A 2 -15.403 2.694 0.407 1.00 0.00 N ATOM 15 CA VAL A 2 -15.043 2.763 1.859 1.00 0.00 C ATOM 16 C VAL A 2 -14.462 4.172 2.159 1.00 0.00 C ATOM 17 O VAL A 2 -15.013 5.165 1.708 1.00 0.00 O ATOM 18 CB VAL A 2 -14.015 1.610 2.081 1.00 0.00 C ATOM 19 CG1 VAL A 2 -14.687 0.249 1.853 1.00 0.00 C ATOM 20 CG2 VAL A 2 -12.800 1.742 1.130 1.00 0.00 C ATOM 0 H VAL A 2 -14.652 2.968 -0.226 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.888 2.633 2.535 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.661 1.681 3.109 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.959 -0.547 2.011 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.513 0.129 2.554 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.066 0.197 0.832 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.105 0.923 1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.142 1.705 0.096 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.297 2.692 1.312 1.00 0.00 H new ATOM 30 N SER A 3 -13.359 4.269 2.884 1.00 0.00 N ATOM 31 CA SER A 3 -12.734 5.599 3.181 1.00 0.00 C ATOM 32 C SER A 3 -11.361 5.681 2.499 1.00 0.00 C ATOM 33 O SER A 3 -10.806 4.667 2.118 1.00 0.00 O ATOM 34 CB SER A 3 -12.581 5.648 4.707 1.00 0.00 C ATOM 35 OG SER A 3 -13.841 5.942 5.298 1.00 0.00 O ATOM 0 H SER A 3 -12.866 3.471 3.283 1.00 0.00 H new ATOM 0 HA SER A 3 -13.334 6.432 2.815 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.207 4.693 5.077 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.850 6.407 4.986 1.00 0.00 H new ATOM 0 HG SER A 3 -13.746 5.972 6.273 1.00 0.00 H new ATOM 41 N GLU A 4 -10.801 6.875 2.352 1.00 0.00 N ATOM 42 CA GLU A 4 -9.439 7.001 1.704 1.00 0.00 C ATOM 43 C GLU A 4 -8.379 6.248 2.539 1.00 0.00 C ATOM 44 O GLU A 4 -7.480 5.641 1.988 1.00 0.00 O ATOM 45 CB GLU A 4 -9.110 8.505 1.643 1.00 0.00 C ATOM 46 CG GLU A 4 -8.457 8.847 0.289 1.00 0.00 C ATOM 47 CD GLU A 4 -7.167 8.027 0.085 1.00 0.00 C ATOM 48 OE1 GLU A 4 -6.174 8.346 0.719 1.00 0.00 O ATOM 49 OE2 GLU A 4 -7.201 7.088 -0.698 1.00 0.00 O ATOM 0 H GLU A 4 -11.223 7.755 2.649 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.439 6.565 0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.020 9.090 1.776 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.438 8.772 2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.157 8.641 -0.521 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.228 9.912 0.249 1.00 0.00 H new ATOM 56 N ILE A 5 -8.517 6.254 3.860 1.00 0.00 N ATOM 57 CA ILE A 5 -7.556 5.505 4.755 1.00 0.00 C ATOM 58 C ILE A 5 -7.688 4.000 4.455 1.00 0.00 C ATOM 59 O ILE A 5 -6.705 3.325 4.200 1.00 0.00 O ATOM 60 CB ILE A 5 -8.004 5.818 6.204 1.00 0.00 C ATOM 61 CG1 ILE A 5 -7.804 7.317 6.510 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.184 4.986 7.204 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.144 7.953 6.895 1.00 0.00 C ATOM 0 H ILE A 5 -9.259 6.749 4.355 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.516 5.793 4.602 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.060 5.565 6.301 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.087 7.439 7.322 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.388 7.823 5.639 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.508 5.215 8.219 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.335 3.925 7.005 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.126 5.228 7.097 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.996 9.011 7.110 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.848 7.845 6.070 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.542 7.455 7.779 1.00 0.00 H new ATOM 75 N GLN A 6 -8.917 3.502 4.447 1.00 0.00 N ATOM 76 CA GLN A 6 -9.189 2.064 4.129 1.00 0.00 C ATOM 77 C GLN A 6 -8.782 1.761 2.661 1.00 0.00 C ATOM 78 O GLN A 6 -8.330 0.672 2.366 1.00 0.00 O ATOM 79 CB GLN A 6 -10.706 1.921 4.370 1.00 0.00 C ATOM 80 CG GLN A 6 -11.244 0.607 3.813 1.00 0.00 C ATOM 81 CD GLN A 6 -10.753 -0.579 4.660 1.00 0.00 C ATOM 82 OE1 GLN A 6 -11.392 -0.952 5.624 1.00 0.00 O ATOM 83 NE2 GLN A 6 -9.639 -1.192 4.343 1.00 0.00 N ATOM 0 H GLN A 6 -9.752 4.050 4.653 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.622 1.357 4.735 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.911 1.974 5.439 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.229 2.756 3.903 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.334 0.628 3.804 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.919 0.483 2.780 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -9.099 -0.883 3.535 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -9.312 -1.978 4.904 1.00 0.00 H new ATOM 92 N LEU A 7 -8.912 2.733 1.760 1.00 0.00 N ATOM 93 CA LEU A 7 -8.503 2.539 0.319 1.00 0.00 C ATOM 94 C LEU A 7 -6.993 2.225 0.241 1.00 0.00 C ATOM 95 O LEU A 7 -6.581 1.365 -0.519 1.00 0.00 O ATOM 96 CB LEU A 7 -8.815 3.874 -0.385 1.00 0.00 C ATOM 97 CG LEU A 7 -9.047 3.643 -1.885 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.099 4.633 -2.397 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.734 3.853 -2.652 1.00 0.00 C ATOM 0 H LEU A 7 -9.288 3.658 1.970 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.032 1.709 -0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.699 4.330 0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.989 4.571 -0.241 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.397 2.623 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.264 4.470 -3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.034 4.482 -1.857 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.748 5.652 -2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.904 3.688 -3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.380 4.872 -2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.985 3.149 -2.291 1.00 0.00 H new ATOM 111 N MET A 8 -6.180 2.898 1.054 1.00 0.00 N ATOM 112 CA MET A 8 -4.689 2.626 1.077 1.00 0.00 C ATOM 113 C MET A 8 -4.451 1.202 1.597 1.00 0.00 C ATOM 114 O MET A 8 -3.640 0.469 1.057 1.00 0.00 O ATOM 115 CB MET A 8 -4.068 3.645 2.052 1.00 0.00 C ATOM 116 CG MET A 8 -4.312 5.065 1.548 1.00 0.00 C ATOM 117 SD MET A 8 -3.844 6.255 2.831 1.00 0.00 S ATOM 118 CE MET A 8 -3.054 7.470 1.746 1.00 0.00 C ATOM 0 H MET A 8 -6.489 3.623 1.701 1.00 0.00 H new ATOM 0 HA MET A 8 -4.247 2.717 0.085 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.502 3.523 3.044 1.00 0.00 H new ATOM 0 HB3 MET A 8 -2.998 3.463 2.148 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.732 5.245 0.642 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.362 5.193 1.285 1.00 0.00 H new ATOM 0 HE1 MET A 8 -2.878 8.392 2.300 1.00 0.00 H new ATOM 0 HE2 MET A 8 -2.104 7.074 1.388 1.00 0.00 H new ATOM 0 HE3 MET A 8 -3.704 7.676 0.896 1.00 0.00 H new ATOM 128 N HIS A 9 -5.188 0.813 2.631 1.00 0.00 N ATOM 129 CA HIS A 9 -5.065 -0.581 3.207 1.00 0.00 C ATOM 130 C HIS A 9 -5.486 -1.619 2.145 1.00 0.00 C ATOM 131 O HIS A 9 -4.820 -2.626 1.970 1.00 0.00 O ATOM 132 CB HIS A 9 -6.015 -0.645 4.425 1.00 0.00 C ATOM 133 CG HIS A 9 -5.618 0.364 5.483 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.294 0.663 5.782 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.373 1.156 6.311 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.298 1.598 6.748 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.539 1.934 7.108 1.00 0.00 N ATOM 0 H HIS A 9 -5.872 1.406 3.101 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.040 -0.800 3.504 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.038 -0.454 4.102 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.998 -1.648 4.851 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.452 1.173 6.340 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.405 2.026 7.180 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.816 2.615 7.815 1.00 0.00 H new ATOM 145 N ASN A 10 -6.570 -1.352 1.417 1.00 0.00 N ATOM 146 CA ASN A 10 -7.038 -2.289 0.328 1.00 0.00 C ATOM 147 C ASN A 10 -5.990 -2.365 -0.801 1.00 0.00 C ATOM 148 O ASN A 10 -5.790 -3.413 -1.387 1.00 0.00 O ATOM 149 CB ASN A 10 -8.348 -1.696 -0.217 1.00 0.00 C ATOM 150 CG ASN A 10 -9.537 -2.202 0.610 1.00 0.00 C ATOM 151 OD1 ASN A 10 -9.770 -3.393 0.701 1.00 0.00 O ATOM 152 ND2 ASN A 10 -10.308 -1.343 1.215 1.00 0.00 N ATOM 0 H ASN A 10 -7.148 -0.520 1.537 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.183 -3.298 0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.307 -0.607 -0.181 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.476 -1.976 -1.263 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -11.104 -1.670 1.763 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.115 -0.344 1.141 1.00 0.00 H new ATOM 159 N LEU A 11 -5.315 -1.260 -1.092 1.00 0.00 N ATOM 160 CA LEU A 11 -4.264 -1.254 -2.165 1.00 0.00 C ATOM 161 C LEU A 11 -2.844 -1.441 -1.562 1.00 0.00 C ATOM 162 O LEU A 11 -1.858 -1.091 -2.194 1.00 0.00 O ATOM 163 CB LEU A 11 -4.399 0.125 -2.835 1.00 0.00 C ATOM 164 CG LEU A 11 -3.880 0.063 -4.281 1.00 0.00 C ATOM 165 CD1 LEU A 11 -4.972 -0.495 -5.202 1.00 0.00 C ATOM 166 CD2 LEU A 11 -3.490 1.471 -4.743 1.00 0.00 C ATOM 0 H LEU A 11 -5.453 -0.363 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.398 -2.072 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.442 0.441 -2.828 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.837 0.869 -2.270 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.008 -0.590 -4.323 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.599 -0.537 -6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.247 -1.498 -4.875 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.848 0.152 -5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.122 1.429 -5.768 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.362 2.123 -4.697 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.708 1.864 -4.093 1.00 0.00 H new ATOM 178 N GLY A 12 -2.729 -1.994 -0.356 1.00 0.00 N ATOM 179 CA GLY A 12 -1.382 -2.196 0.270 1.00 0.00 C ATOM 180 C GLY A 12 -1.182 -3.663 0.695 1.00 0.00 C ATOM 181 O GLY A 12 -0.589 -3.919 1.730 1.00 0.00 O ATOM 0 H GLY A 12 -3.516 -2.309 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.603 -1.909 -0.436 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.280 -1.545 1.139 1.00 0.00 H new ATOM 185 N LYS A 13 -1.655 -4.623 -0.095 1.00 0.00 N ATOM 186 CA LYS A 13 -1.472 -6.085 0.264 1.00 0.00 C ATOM 187 C LYS A 13 -1.568 -7.025 -0.975 1.00 0.00 C ATOM 188 O LYS A 13 -0.872 -8.021 -1.037 1.00 0.00 O ATOM 189 CB LYS A 13 -2.547 -6.391 1.344 1.00 0.00 C ATOM 190 CG LYS A 13 -3.833 -7.010 0.759 1.00 0.00 C ATOM 191 CD LYS A 13 -4.695 -5.926 0.100 1.00 0.00 C ATOM 192 CE LYS A 13 -5.961 -5.695 0.933 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.107 -5.741 -0.029 1.00 0.00 N ATOM 0 H LYS A 13 -2.157 -4.456 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.470 -6.273 0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.127 -7.073 2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.800 -5.469 1.868 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.576 -7.775 0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.399 -7.503 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.129 -4.998 0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.964 -6.227 -0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.067 -6.461 1.701 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.920 -4.733 1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.001 -5.623 0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.007 -4.975 -0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.111 -6.657 -0.521 1.00 0.00 H new ATOM 207 N HIS A 14 -2.434 -6.722 -1.933 1.00 0.00 N ATOM 208 CA HIS A 14 -2.614 -7.590 -3.169 1.00 0.00 C ATOM 209 C HIS A 14 -1.274 -7.949 -3.857 1.00 0.00 C ATOM 210 O HIS A 14 -1.073 -9.077 -4.266 1.00 0.00 O ATOM 211 CB HIS A 14 -3.548 -6.808 -4.144 1.00 0.00 C ATOM 212 CG HIS A 14 -3.074 -5.376 -4.347 1.00 0.00 C ATOM 213 ND1 HIS A 14 -2.176 -5.017 -5.342 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.329 -4.224 -3.646 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.923 -3.702 -5.200 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.602 -3.174 -4.187 1.00 0.00 N ATOM 0 H HIS A 14 -3.034 -5.897 -1.912 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.052 -8.545 -2.877 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.582 -7.320 -5.106 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.564 -6.803 -3.750 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.780 -5.635 -6.050 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.996 -4.147 -2.800 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.249 -3.144 -5.833 1.00 0.00 H new ATOM 224 N LEU A 15 -0.411 -6.966 -3.978 1.00 0.00 N ATOM 225 CA LEU A 15 0.964 -7.065 -4.629 1.00 0.00 C ATOM 226 C LEU A 15 1.533 -8.506 -4.689 1.00 0.00 C ATOM 227 O LEU A 15 1.572 -9.096 -5.756 1.00 0.00 O ATOM 228 CB LEU A 15 1.913 -6.161 -3.787 1.00 0.00 C ATOM 229 CG LEU A 15 1.270 -4.802 -3.446 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.567 -4.891 -2.089 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.346 -3.722 -3.377 1.00 0.00 C ATOM 0 H LEU A 15 -0.611 -6.028 -3.629 1.00 0.00 H new ATOM 0 HA LEU A 15 0.881 -6.747 -5.668 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.180 -6.677 -2.865 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.838 -5.995 -4.339 1.00 0.00 H new ATOM 0 HG LEU A 15 0.547 -4.549 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.113 -3.929 -1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.207 -5.657 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.294 -5.150 -1.319 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.885 -2.764 -3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.072 -3.980 -2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.851 -3.649 -4.340 1.00 0.00 H new ATOM 243 N ASN A 16 1.982 -9.066 -3.563 1.00 0.00 N ATOM 244 CA ASN A 16 2.565 -10.458 -3.562 1.00 0.00 C ATOM 245 C ASN A 16 2.750 -10.978 -2.114 1.00 0.00 C ATOM 246 O ASN A 16 2.026 -11.853 -1.676 1.00 0.00 O ATOM 247 CB ASN A 16 3.916 -10.319 -4.304 1.00 0.00 C ATOM 248 CG ASN A 16 4.662 -11.656 -4.305 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.333 -12.552 -5.058 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.659 -11.826 -3.485 1.00 0.00 N ATOM 0 H ASN A 16 1.965 -8.611 -2.650 1.00 0.00 H new ATOM 0 HA ASN A 16 1.915 -11.184 -4.050 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.744 -9.990 -5.329 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.526 -9.555 -3.823 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.165 -12.712 -3.474 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.934 -11.074 -2.854 1.00 0.00 H new ATOM 257 N SER A 17 3.719 -10.440 -1.393 1.00 0.00 N ATOM 258 CA SER A 17 4.008 -10.860 0.029 1.00 0.00 C ATOM 259 C SER A 17 4.974 -9.832 0.638 1.00 0.00 C ATOM 260 O SER A 17 4.657 -9.176 1.617 1.00 0.00 O ATOM 261 CB SER A 17 4.659 -12.253 -0.054 1.00 0.00 C ATOM 262 OG SER A 17 3.700 -13.243 0.301 1.00 0.00 O ATOM 0 H SER A 17 4.338 -9.708 -1.741 1.00 0.00 H new ATOM 0 HA SER A 17 3.114 -10.904 0.651 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.029 -12.434 -1.063 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.518 -12.306 0.615 1.00 0.00 H new ATOM 0 HG SER A 17 2.885 -13.113 -0.227 1.00 0.00 H new ATOM 268 N MET A 18 6.125 -9.654 0.010 1.00 0.00 N ATOM 269 CA MET A 18 7.115 -8.625 0.464 1.00 0.00 C ATOM 270 C MET A 18 6.885 -7.303 -0.312 1.00 0.00 C ATOM 271 O MET A 18 7.350 -6.258 0.113 1.00 0.00 O ATOM 272 CB MET A 18 8.502 -9.208 0.142 1.00 0.00 C ATOM 273 CG MET A 18 9.365 -9.205 1.405 1.00 0.00 C ATOM 274 SD MET A 18 11.035 -9.773 0.998 1.00 0.00 S ATOM 275 CE MET A 18 11.630 -9.967 2.697 1.00 0.00 C ATOM 0 H MET A 18 6.417 -10.189 -0.808 1.00 0.00 H new ATOM 0 HA MET A 18 7.018 -8.402 1.526 1.00 0.00 H new ATOM 0 HB2 MET A 18 8.401 -10.224 -0.239 1.00 0.00 H new ATOM 0 HB3 MET A 18 8.982 -8.620 -0.640 1.00 0.00 H new ATOM 0 HG2 MET A 18 9.404 -8.202 1.829 1.00 0.00 H new ATOM 0 HG3 MET A 18 8.923 -9.854 2.161 1.00 0.00 H new ATOM 0 HE1 MET A 18 12.662 -10.317 2.683 1.00 0.00 H new ATOM 0 HE2 MET A 18 11.579 -9.008 3.212 1.00 0.00 H new ATOM 0 HE3 MET A 18 11.008 -10.693 3.220 1.00 0.00 H new ATOM 285 N GLU A 19 6.160 -7.341 -1.440 1.00 0.00 N ATOM 286 CA GLU A 19 5.889 -6.091 -2.236 1.00 0.00 C ATOM 287 C GLU A 19 5.032 -5.105 -1.427 1.00 0.00 C ATOM 288 O GLU A 19 5.263 -3.917 -1.486 1.00 0.00 O ATOM 289 CB GLU A 19 5.163 -6.543 -3.514 1.00 0.00 C ATOM 290 CG GLU A 19 6.109 -7.371 -4.411 1.00 0.00 C ATOM 291 CD GLU A 19 7.419 -6.605 -4.684 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.373 -5.606 -5.385 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.444 -7.033 -4.179 1.00 0.00 O ATOM 0 H GLU A 19 5.752 -8.190 -1.830 1.00 0.00 H new ATOM 0 HA GLU A 19 6.813 -5.567 -2.479 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.289 -7.138 -3.251 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.803 -5.672 -4.062 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.333 -8.323 -3.929 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.614 -7.600 -5.355 1.00 0.00 H new ATOM 300 N ARG A 20 4.077 -5.587 -0.645 1.00 0.00 N ATOM 301 CA ARG A 20 3.245 -4.651 0.212 1.00 0.00 C ATOM 302 C ARG A 20 4.117 -4.058 1.335 1.00 0.00 C ATOM 303 O ARG A 20 3.943 -2.909 1.694 1.00 0.00 O ATOM 304 CB ARG A 20 2.056 -5.440 0.821 1.00 0.00 C ATOM 305 CG ARG A 20 2.473 -6.814 1.372 1.00 0.00 C ATOM 306 CD ARG A 20 1.973 -7.904 0.416 1.00 0.00 C ATOM 307 NE ARG A 20 0.864 -8.591 1.146 1.00 0.00 N ATOM 308 CZ ARG A 20 0.817 -9.899 1.196 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.217 -10.568 0.237 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.367 -10.535 2.207 1.00 0.00 N ATOM 0 H ARG A 20 3.839 -6.575 -0.562 1.00 0.00 H new ATOM 0 HA ARG A 20 2.862 -3.835 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.609 -4.853 1.623 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.288 -5.577 0.059 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.557 -6.867 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.054 -6.964 2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.620 -7.473 -0.521 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.771 -8.603 0.165 1.00 0.00 H new ATOM 0 HE ARG A 20 0.141 -8.039 1.607 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.210 -10.069 -0.543 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.179 -11.587 0.273 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.829 -10.010 2.950 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.332 -11.554 2.249 1.00 0.00 H new ATOM 324 N VAL A 21 5.066 -4.829 1.870 1.00 0.00 N ATOM 325 CA VAL A 21 5.974 -4.308 2.959 1.00 0.00 C ATOM 326 C VAL A 21 6.756 -3.092 2.429 1.00 0.00 C ATOM 327 O VAL A 21 6.731 -2.038 3.040 1.00 0.00 O ATOM 328 CB VAL A 21 6.934 -5.470 3.323 1.00 0.00 C ATOM 329 CG1 VAL A 21 8.054 -4.966 4.251 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.155 -6.584 4.037 1.00 0.00 C ATOM 0 H VAL A 21 5.244 -5.795 1.594 1.00 0.00 H new ATOM 0 HA VAL A 21 5.417 -3.985 3.839 1.00 0.00 H new ATOM 0 HB VAL A 21 7.374 -5.857 2.404 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.721 -5.792 4.499 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.619 -4.182 3.747 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.616 -4.566 5.166 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.834 -7.398 4.291 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.707 -6.188 4.948 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.370 -6.958 3.380 1.00 0.00 H new ATOM 340 N GLU A 22 7.429 -3.235 1.292 1.00 0.00 N ATOM 341 CA GLU A 22 8.198 -2.078 0.713 1.00 0.00 C ATOM 342 C GLU A 22 7.232 -0.973 0.232 1.00 0.00 C ATOM 343 O GLU A 22 7.447 0.183 0.531 1.00 0.00 O ATOM 344 CB GLU A 22 9.085 -2.633 -0.438 1.00 0.00 C ATOM 345 CG GLU A 22 8.240 -3.257 -1.566 1.00 0.00 C ATOM 346 CD GLU A 22 9.066 -4.277 -2.361 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.356 -5.334 -1.820 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.377 -3.994 -3.506 1.00 0.00 O ATOM 0 H GLU A 22 7.474 -4.098 0.750 1.00 0.00 H new ATOM 0 HA GLU A 22 8.837 -1.615 1.465 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.696 -1.828 -0.846 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.769 -3.382 -0.040 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.362 -3.744 -1.142 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.880 -2.474 -2.233 1.00 0.00 H new ATOM 355 N TRP A 23 6.162 -1.329 -0.475 1.00 0.00 N ATOM 356 CA TRP A 23 5.156 -0.340 -0.974 1.00 0.00 C ATOM 357 C TRP A 23 4.564 0.520 0.156 1.00 0.00 C ATOM 358 O TRP A 23 4.315 1.693 -0.049 1.00 0.00 O ATOM 359 CB TRP A 23 4.107 -1.239 -1.634 1.00 0.00 C ATOM 360 CG TRP A 23 3.066 -0.436 -2.291 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.043 -0.119 -3.584 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.903 0.133 -1.690 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.899 0.631 -3.832 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.159 0.809 -2.671 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.448 0.111 -0.384 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.036 1.456 -2.350 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.253 0.756 -0.040 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.494 1.428 -1.024 1.00 0.00 C ATOM 0 H TRP A 23 5.951 -2.295 -0.726 1.00 0.00 H new ATOM 0 HA TRP A 23 5.581 0.397 -1.655 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.587 -1.888 -2.366 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.653 -1.886 -0.884 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.787 -0.397 -4.316 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.638 1.001 -4.746 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.017 -0.406 0.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.601 1.972 -3.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.095 0.737 0.982 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.418 1.921 -0.760 1.00 0.00 H new ATOM 379 N LEU A 24 4.350 -0.036 1.335 1.00 0.00 N ATOM 380 CA LEU A 24 3.781 0.780 2.469 1.00 0.00 C ATOM 381 C LEU A 24 4.797 1.828 3.000 1.00 0.00 C ATOM 382 O LEU A 24 4.423 2.683 3.788 1.00 0.00 O ATOM 383 CB LEU A 24 3.414 -0.231 3.571 1.00 0.00 C ATOM 384 CG LEU A 24 2.086 -0.930 3.229 1.00 0.00 C ATOM 385 CD1 LEU A 24 1.952 -2.215 4.053 1.00 0.00 C ATOM 386 CD2 LEU A 24 0.907 0.000 3.545 1.00 0.00 C ATOM 0 H LEU A 24 4.543 -1.012 1.560 1.00 0.00 H new ATOM 0 HA LEU A 24 2.915 1.351 2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.207 -0.971 3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.328 0.280 4.530 1.00 0.00 H new ATOM 0 HG LEU A 24 2.078 -1.174 2.167 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.011 -2.707 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.782 -2.883 3.823 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.968 -1.970 5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.029 -0.503 3.300 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.917 0.252 4.605 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.994 0.912 2.954 1.00 0.00 H new ATOM 398 N ARG A 25 6.064 1.784 2.577 1.00 0.00 N ATOM 399 CA ARG A 25 7.077 2.792 3.064 1.00 0.00 C ATOM 400 C ARG A 25 7.655 3.611 1.896 1.00 0.00 C ATOM 401 O ARG A 25 7.727 4.827 1.996 1.00 0.00 O ATOM 402 CB ARG A 25 8.232 2.063 3.799 1.00 0.00 C ATOM 403 CG ARG A 25 7.958 0.571 4.029 1.00 0.00 C ATOM 404 CD ARG A 25 9.213 -0.090 4.603 1.00 0.00 C ATOM 405 NE ARG A 25 10.125 -0.222 3.432 1.00 0.00 N ATOM 406 CZ ARG A 25 11.216 0.501 3.339 1.00 0.00 C ATOM 407 NH1 ARG A 25 12.191 0.349 4.210 1.00 0.00 N ATOM 408 NH2 ARG A 25 11.328 1.370 2.359 1.00 0.00 N ATOM 0 H ARG A 25 6.428 1.094 1.920 1.00 0.00 H new ATOM 0 HA ARG A 25 6.571 3.474 3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 25 9.149 2.172 3.219 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.404 2.546 4.761 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.120 0.445 4.715 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.677 0.092 3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.660 0.519 5.389 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.986 -1.061 5.042 1.00 0.00 H new ATOM 0 HE ARG A 25 9.898 -0.885 2.691 1.00 0.00 H new ATOM 0 HH11 ARG A 25 12.101 -0.334 4.962 1.00 0.00 H new ATOM 0 HH12 ARG A 25 13.037 0.914 4.133 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.572 1.476 1.682 1.00 0.00 H new ATOM 0 HH22 ARG A 25 12.171 1.938 2.275 1.00 0.00 H new ATOM 422 N LYS A 26 8.081 2.976 0.798 1.00 0.00 N ATOM 423 CA LYS A 26 8.671 3.788 -0.341 1.00 0.00 C ATOM 424 C LYS A 26 7.613 4.455 -1.253 1.00 0.00 C ATOM 425 O LYS A 26 7.983 5.177 -2.159 1.00 0.00 O ATOM 426 CB LYS A 26 9.698 2.919 -1.143 1.00 0.00 C ATOM 427 CG LYS A 26 9.200 1.511 -1.537 1.00 0.00 C ATOM 428 CD LYS A 26 7.749 1.542 -2.000 1.00 0.00 C ATOM 429 CE LYS A 26 7.643 2.033 -3.451 1.00 0.00 C ATOM 430 NZ LYS A 26 6.196 1.900 -3.811 1.00 0.00 N ATOM 0 H LYS A 26 8.046 1.968 0.649 1.00 0.00 H new ATOM 0 HA LYS A 26 9.202 4.628 0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.974 3.456 -2.050 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.604 2.813 -0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.829 1.111 -2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.297 0.838 -0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.316 0.545 -1.917 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.170 2.196 -1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.977 3.067 -3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.269 1.437 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.042 2.266 -4.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.920 0.898 -3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.619 2.444 -3.138 1.00 0.00 H new ATOM 444 N LYS A 27 6.312 4.249 -1.022 1.00 0.00 N ATOM 445 CA LYS A 27 5.264 4.910 -1.874 1.00 0.00 C ATOM 446 C LYS A 27 5.447 6.430 -1.858 1.00 0.00 C ATOM 447 O LYS A 27 5.626 7.039 -2.897 1.00 0.00 O ATOM 448 CB LYS A 27 3.918 4.533 -1.241 1.00 0.00 C ATOM 449 CG LYS A 27 3.126 3.714 -2.240 1.00 0.00 C ATOM 450 CD LYS A 27 1.695 4.261 -2.362 1.00 0.00 C ATOM 451 CE LYS A 27 1.713 5.690 -2.944 1.00 0.00 C ATOM 452 NZ LYS A 27 1.771 5.531 -4.431 1.00 0.00 N ATOM 0 H LYS A 27 5.946 3.652 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 27 5.328 4.587 -2.913 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.077 3.963 -0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.365 5.431 -0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.617 3.740 -3.213 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.098 2.671 -1.925 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.103 3.608 -3.003 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.216 4.266 -1.383 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.823 6.244 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.574 6.249 -2.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.785 6.469 -4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.632 5.009 -4.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.936 5.004 -4.757 1.00 0.00 H new ATOM 466 N LEU A 28 5.426 7.029 -0.679 1.00 0.00 N ATOM 467 CA LEU A 28 5.624 8.515 -0.562 1.00 0.00 C ATOM 468 C LEU A 28 7.036 8.927 -1.059 1.00 0.00 C ATOM 469 O LEU A 28 7.206 10.010 -1.594 1.00 0.00 O ATOM 470 CB LEU A 28 5.426 8.872 0.935 1.00 0.00 C ATOM 471 CG LEU A 28 6.457 8.150 1.837 1.00 0.00 C ATOM 472 CD1 LEU A 28 7.530 9.141 2.302 1.00 0.00 C ATOM 473 CD2 LEU A 28 5.744 7.561 3.061 1.00 0.00 C ATOM 0 H LEU A 28 5.279 6.547 0.208 1.00 0.00 H new ATOM 0 HA LEU A 28 4.911 9.056 -1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.518 9.950 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.417 8.598 1.244 1.00 0.00 H new ATOM 0 HG LEU A 28 6.930 7.350 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.251 8.625 2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.042 9.557 1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.061 9.946 2.867 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.470 7.053 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.267 8.363 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.987 6.848 2.733 1.00 0.00 H new ATOM 485 N GLN A 29 8.034 8.058 -0.897 1.00 0.00 N ATOM 486 CA GLN A 29 9.435 8.370 -1.367 1.00 0.00 C ATOM 487 C GLN A 29 9.492 8.406 -2.907 1.00 0.00 C ATOM 488 O GLN A 29 10.135 9.271 -3.479 1.00 0.00 O ATOM 489 CB GLN A 29 10.325 7.229 -0.837 1.00 0.00 C ATOM 490 CG GLN A 29 10.543 7.380 0.675 1.00 0.00 C ATOM 491 CD GLN A 29 11.303 6.158 1.210 1.00 0.00 C ATOM 492 OE1 GLN A 29 12.470 5.979 0.918 1.00 0.00 O ATOM 493 NE2 GLN A 29 10.691 5.302 1.989 1.00 0.00 N ATOM 0 H GLN A 29 7.929 7.144 -0.456 1.00 0.00 H new ATOM 0 HA GLN A 29 9.765 9.344 -1.004 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.859 6.267 -1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 29 11.285 7.239 -1.352 1.00 0.00 H new ATOM 0 HG2 GLN A 29 11.106 8.290 0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 29 9.584 7.475 1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 29 9.712 5.447 2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 29 11.193 4.490 2.348 1.00 0.00 H new ATOM 502 N ASP A 30 8.819 7.477 -3.574 1.00 0.00 N ATOM 503 CA ASP A 30 8.819 7.446 -5.080 1.00 0.00 C ATOM 504 C ASP A 30 7.875 8.526 -5.638 1.00 0.00 C ATOM 505 O ASP A 30 8.241 9.255 -6.544 1.00 0.00 O ATOM 506 CB ASP A 30 8.326 6.038 -5.469 1.00 0.00 C ATOM 507 CG ASP A 30 9.497 5.045 -5.426 1.00 0.00 C ATOM 508 OD1 ASP A 30 9.806 4.562 -4.347 1.00 0.00 O ATOM 509 OD2 ASP A 30 10.064 4.784 -6.474 1.00 0.00 O ATOM 0 H ASP A 30 8.270 6.739 -3.133 1.00 0.00 H new ATOM 0 HA ASP A 30 9.809 7.649 -5.488 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.540 5.717 -4.786 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.891 6.058 -6.468 1.00 0.00 H new ATOM 514 N VAL A 31 6.670 8.631 -5.097 1.00 0.00 N ATOM 515 CA VAL A 31 5.682 9.663 -5.575 1.00 0.00 C ATOM 516 C VAL A 31 5.058 10.413 -4.378 1.00 0.00 C ATOM 517 O VAL A 31 5.067 11.631 -4.409 1.00 0.00 O ATOM 518 CB VAL A 31 4.598 8.914 -6.401 1.00 0.00 C ATOM 519 CG1 VAL A 31 5.146 8.590 -7.795 1.00 0.00 C ATOM 520 CG2 VAL A 31 4.151 7.602 -5.720 1.00 0.00 C ATOM 521 OXT VAL A 31 4.590 9.766 -3.451 1.00 0.00 O ATOM 0 H VAL A 31 6.330 8.039 -4.339 1.00 0.00 H new ATOM 0 HA VAL A 31 6.173 10.414 -6.194 1.00 0.00 H new ATOM 0 HB VAL A 31 3.731 9.571 -6.472 1.00 0.00 H new ATOM 0 HG11 VAL A 31 4.385 8.065 -8.372 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.414 9.515 -8.305 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.030 7.959 -7.701 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.393 7.114 -6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.009 6.940 -5.608 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.734 7.825 -4.738 1.00 0.00 H new TER 531 VAL A 31