USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 249 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 Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= -5.14! (180deg=-5.69!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -111:sc= 0.188 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.04) USER MOD Single : A 45 ASN : amide:sc= -0.253 X(o=-0.25,f=-0.064) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -16.779 -9.617 0.053 1.00 0.00 N ATOM 2 CA LEU A 22 -17.857 -8.749 -0.489 1.00 0.00 C ATOM 3 C LEU A 22 -17.801 -7.352 0.126 1.00 0.00 C ATOM 4 O LEU A 22 -16.921 -7.054 0.934 1.00 0.00 O ATOM 5 CB LEU A 22 -19.207 -9.403 -0.188 1.00 0.00 C ATOM 6 CG LEU A 22 -19.319 -10.873 -0.600 1.00 0.00 C ATOM 7 CD1 LEU A 22 -18.916 -11.782 0.551 1.00 0.00 C ATOM 8 CD2 LEU A 22 -20.734 -11.190 -1.062 1.00 0.00 C ATOM 0 HA LEU A 22 -17.723 -8.641 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -19.401 -9.325 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -19.989 -8.838 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 22 -18.638 -11.051 -1.432 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -19.002 -12.823 0.240 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -17.885 -11.572 0.836 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -19.572 -11.603 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -20.796 -12.239 -1.351 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -21.434 -10.996 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -20.987 -10.563 -1.917 1.00 0.00 H new ATOM 22 N TYR A 23 -18.747 -6.500 -0.262 1.00 0.00 N ATOM 23 CA TYR A 23 -18.804 -5.122 0.258 1.00 0.00 C ATOM 24 C TYR A 23 -17.469 -4.404 0.033 1.00 0.00 C ATOM 25 O TYR A 23 -16.503 -5.025 -0.409 1.00 0.00 O ATOM 26 CB TYR A 23 -19.135 -5.143 1.756 1.00 0.00 C ATOM 27 CG TYR A 23 -20.245 -6.105 2.117 1.00 0.00 C ATOM 28 CD1 TYR A 23 -19.969 -7.431 2.424 1.00 0.00 C ATOM 29 CD2 TYR A 23 -21.569 -5.685 2.150 1.00 0.00 C ATOM 30 CE1 TYR A 23 -20.981 -8.312 2.754 1.00 0.00 C ATOM 31 CE2 TYR A 23 -22.587 -6.560 2.479 1.00 0.00 C ATOM 32 CZ TYR A 23 -22.288 -7.872 2.780 1.00 0.00 C ATOM 33 OH TYR A 23 -23.299 -8.747 3.107 1.00 0.00 O ATOM 0 H TYR A 23 -19.483 -6.730 -0.930 1.00 0.00 H new ATOM 0 HA TYR A 23 -19.585 -4.582 -0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -18.238 -5.410 2.314 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -19.419 -4.139 2.071 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -18.947 -7.779 2.404 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -21.807 -4.658 1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -20.750 -9.340 2.990 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -23.611 -6.218 2.500 1.00 0.00 H new ATOM 0 HH TYR A 23 -24.159 -8.278 3.080 1.00 0.00 H new ATOM 43 N PRO A 24 -17.369 -3.091 0.349 1.00 0.00 N ATOM 44 CA PRO A 24 -16.126 -2.348 0.187 1.00 0.00 C ATOM 45 C PRO A 24 -15.027 -2.919 1.046 1.00 0.00 C ATOM 46 O PRO A 24 -15.239 -3.876 1.792 1.00 0.00 O ATOM 47 CB PRO A 24 -16.484 -0.945 0.696 1.00 0.00 C ATOM 48 CG PRO A 24 -17.940 -0.860 0.550 1.00 0.00 C ATOM 49 CD PRO A 24 -18.416 -2.219 0.909 1.00 0.00 C ATOM 0 HA PRO A 24 -15.764 -2.374 -0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.181 -0.811 1.734 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -15.981 -0.172 0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.364 -0.102 1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.224 -0.593 -0.468 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.511 -2.342 1.988 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -19.394 -2.432 0.477 1.00 0.00 H new ATOM 57 N ASP A 25 -13.871 -2.288 0.994 1.00 0.00 N ATOM 58 CA ASP A 25 -12.776 -2.695 1.825 1.00 0.00 C ATOM 59 C ASP A 25 -13.087 -2.246 3.237 1.00 0.00 C ATOM 60 O ASP A 25 -12.414 -2.617 4.198 1.00 0.00 O ATOM 61 CB ASP A 25 -11.494 -2.054 1.319 1.00 0.00 C ATOM 62 CG ASP A 25 -10.266 -2.900 1.594 1.00 0.00 C ATOM 63 OD1 ASP A 25 -9.782 -2.888 2.745 1.00 0.00 O ATOM 64 OD2 ASP A 25 -9.788 -3.575 0.658 1.00 0.00 O ATOM 0 H ASP A 25 -13.674 -1.495 0.384 1.00 0.00 H new ATOM 0 HA ASP A 25 -12.640 -3.776 1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.578 -1.882 0.246 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.371 -1.079 1.790 1.00 0.00 H new ATOM 69 N LEU A 26 -14.119 -1.404 3.329 1.00 0.00 N ATOM 70 CA LEU A 26 -14.557 -0.840 4.581 1.00 0.00 C ATOM 71 C LEU A 26 -13.430 -0.006 5.181 1.00 0.00 C ATOM 72 O LEU A 26 -13.527 0.496 6.301 1.00 0.00 O ATOM 73 CB LEU A 26 -15.023 -1.941 5.533 1.00 0.00 C ATOM 74 CG LEU A 26 -16.525 -1.943 5.824 1.00 0.00 C ATOM 75 CD1 LEU A 26 -16.901 -3.140 6.684 1.00 0.00 C ATOM 76 CD2 LEU A 26 -16.938 -0.646 6.502 1.00 0.00 C ATOM 0 H LEU A 26 -14.669 -1.101 2.525 1.00 0.00 H new ATOM 0 HA LEU A 26 -15.412 -0.186 4.410 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.747 -2.908 5.111 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.485 -1.839 6.475 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.059 -2.021 4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -17.973 -3.124 6.881 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.641 -4.060 6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.358 -3.094 7.628 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -18.009 -0.665 6.702 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -16.396 -0.538 7.441 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.705 0.196 5.850 1.00 0.00 H new ATOM 88 N SER A 27 -12.363 0.142 4.395 1.00 0.00 N ATOM 89 CA SER A 27 -11.202 0.913 4.782 1.00 0.00 C ATOM 90 C SER A 27 -11.040 2.114 3.857 1.00 0.00 C ATOM 91 O SER A 27 -11.142 3.256 4.295 1.00 0.00 O ATOM 92 CB SER A 27 -9.947 0.041 4.727 1.00 0.00 C ATOM 93 OG SER A 27 -9.770 -0.677 5.937 1.00 0.00 O ATOM 0 H SER A 27 -12.289 -0.276 3.468 1.00 0.00 H new ATOM 0 HA SER A 27 -11.341 1.267 5.803 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.022 -0.658 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.074 0.666 4.541 1.00 0.00 H new ATOM 0 HG SER A 27 -8.962 -1.228 5.875 1.00 0.00 H new ATOM 99 N GLU A 28 -10.796 1.825 2.571 1.00 0.00 N ATOM 100 CA GLU A 28 -10.605 2.836 1.508 1.00 0.00 C ATOM 101 C GLU A 28 -10.211 4.247 2.020 1.00 0.00 C ATOM 102 O GLU A 28 -10.521 5.257 1.391 1.00 0.00 O ATOM 103 CB GLU A 28 -11.876 2.940 0.675 1.00 0.00 C ATOM 104 CG GLU A 28 -13.123 3.069 1.528 1.00 0.00 C ATOM 105 CD GLU A 28 -14.035 4.191 1.069 1.00 0.00 C ATOM 106 OE1 GLU A 28 -13.521 5.181 0.507 1.00 0.00 O ATOM 107 OE2 GLU A 28 -15.262 4.079 1.272 1.00 0.00 O ATOM 0 H GLU A 28 -10.724 0.867 2.229 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.762 2.487 0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.802 3.803 0.013 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.964 2.058 0.041 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -13.672 2.128 1.505 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.833 3.244 2.564 1.00 0.00 H new ATOM 114 N ILE A 29 -9.532 4.274 3.149 1.00 0.00 N ATOM 115 CA ILE A 29 -9.043 5.475 3.831 1.00 0.00 C ATOM 116 C ILE A 29 -8.551 4.949 5.150 1.00 0.00 C ATOM 117 O ILE A 29 -8.982 5.320 6.242 1.00 0.00 O ATOM 118 CB ILE A 29 -10.115 6.568 4.045 1.00 0.00 C ATOM 119 CG1 ILE A 29 -11.480 5.943 4.340 1.00 0.00 C ATOM 120 CG2 ILE A 29 -10.194 7.484 2.833 1.00 0.00 C ATOM 121 CD1 ILE A 29 -12.549 6.959 4.679 1.00 0.00 C ATOM 0 H ILE A 29 -9.289 3.419 3.649 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.283 5.978 3.233 1.00 0.00 H new ATOM 0 HB ILE A 29 -9.823 7.165 4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -11.801 5.365 3.473 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.379 5.243 5.170 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -10.954 8.247 3.002 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -9.228 7.963 2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.457 6.899 1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -13.490 6.445 4.876 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -12.250 7.521 5.564 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.679 7.644 3.841 1.00 0.00 H new ATOM 133 N LYS A 30 -7.693 3.983 4.949 1.00 0.00 N ATOM 134 CA LYS A 30 -7.083 3.170 5.962 1.00 0.00 C ATOM 135 C LYS A 30 -6.249 2.162 5.193 1.00 0.00 C ATOM 136 O LYS A 30 -5.089 1.916 5.493 1.00 0.00 O ATOM 137 CB LYS A 30 -8.167 2.482 6.789 1.00 0.00 C ATOM 138 CG LYS A 30 -7.789 2.274 8.247 1.00 0.00 C ATOM 139 CD LYS A 30 -7.203 0.889 8.481 1.00 0.00 C ATOM 140 CE LYS A 30 -8.097 0.044 9.376 1.00 0.00 C ATOM 141 NZ LYS A 30 -7.312 -0.713 10.389 1.00 0.00 N ATOM 0 H LYS A 30 -7.383 3.729 4.011 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.473 3.741 6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.079 3.077 6.741 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.393 1.515 6.341 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -7.065 3.032 8.548 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.670 2.408 8.875 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.066 0.385 7.524 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.217 0.983 8.936 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.817 0.688 9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.668 -0.654 8.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.958 -1.276 10.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.642 -1.346 9.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.787 -0.046 10.990 1.00 0.00 H new ATOM 155 N LYS A 31 -6.886 1.680 4.123 1.00 0.00 N ATOM 156 CA LYS A 31 -6.318 0.787 3.145 1.00 0.00 C ATOM 157 C LYS A 31 -5.305 1.580 2.345 1.00 0.00 C ATOM 158 O LYS A 31 -4.126 1.248 2.286 1.00 0.00 O ATOM 159 CB LYS A 31 -7.436 0.327 2.210 1.00 0.00 C ATOM 160 CG LYS A 31 -7.159 -0.990 1.517 1.00 0.00 C ATOM 161 CD LYS A 31 -7.543 -0.905 0.056 1.00 0.00 C ATOM 162 CE LYS A 31 -6.690 0.117 -0.682 1.00 0.00 C ATOM 163 NZ LYS A 31 -5.527 -0.517 -1.362 1.00 0.00 N ATOM 0 H LYS A 31 -7.856 1.921 3.918 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.850 -0.076 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.360 0.237 2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.602 1.095 1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.102 -1.242 1.608 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.720 -1.789 2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.427 -1.883 -0.410 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.595 -0.634 -0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.302 0.636 -1.419 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.333 0.868 0.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.811 0.207 -1.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.115 -1.242 -0.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.842 -0.960 -2.249 1.00 0.00 H new ATOM 177 N GLU A 32 -5.799 2.679 1.776 1.00 0.00 N ATOM 178 CA GLU A 32 -4.975 3.612 1.011 1.00 0.00 C ATOM 179 C GLU A 32 -3.913 4.174 1.929 1.00 0.00 C ATOM 180 O GLU A 32 -2.823 4.555 1.504 1.00 0.00 O ATOM 181 CB GLU A 32 -5.819 4.760 0.455 1.00 0.00 C ATOM 182 CG GLU A 32 -7.274 4.407 0.297 1.00 0.00 C ATOM 183 CD GLU A 32 -7.863 4.884 -1.016 1.00 0.00 C ATOM 184 OE1 GLU A 32 -7.289 4.561 -2.076 1.00 0.00 O ATOM 185 OE2 GLU A 32 -8.900 5.581 -0.983 1.00 0.00 O ATOM 0 H GLU A 32 -6.782 2.947 1.833 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.523 3.083 0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.731 5.621 1.118 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.418 5.061 -0.513 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.389 3.325 0.368 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.839 4.843 1.121 1.00 0.00 H new ATOM 192 N TYR A 33 -4.251 4.173 3.209 1.00 0.00 N ATOM 193 CA TYR A 33 -3.358 4.627 4.249 1.00 0.00 C ATOM 194 C TYR A 33 -2.452 3.479 4.601 1.00 0.00 C ATOM 195 O TYR A 33 -1.327 3.649 5.071 1.00 0.00 O ATOM 196 CB TYR A 33 -4.181 5.056 5.450 1.00 0.00 C ATOM 197 CG TYR A 33 -3.482 4.863 6.768 1.00 0.00 C ATOM 198 CD1 TYR A 33 -2.487 5.733 7.175 1.00 0.00 C ATOM 199 CD2 TYR A 33 -3.820 3.808 7.595 1.00 0.00 C ATOM 200 CE1 TYR A 33 -1.841 5.559 8.384 1.00 0.00 C ATOM 201 CE2 TYR A 33 -3.183 3.622 8.808 1.00 0.00 C ATOM 202 CZ TYR A 33 -2.194 4.502 9.198 1.00 0.00 C ATOM 203 OH TYR A 33 -1.555 4.323 10.404 1.00 0.00 O ATOM 0 H TYR A 33 -5.158 3.855 3.551 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.760 5.478 3.922 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.445 6.108 5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.114 4.493 5.459 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.211 6.561 6.538 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.593 3.119 7.289 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.065 6.245 8.690 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.457 2.794 9.445 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.922 3.534 10.855 1.00 0.00 H new ATOM 213 N ASN A 34 -2.982 2.306 4.344 1.00 0.00 N ATOM 214 CA ASN A 34 -2.299 1.081 4.586 1.00 0.00 C ATOM 215 C ASN A 34 -1.465 0.693 3.391 1.00 0.00 C ATOM 216 O ASN A 34 -0.624 -0.203 3.463 1.00 0.00 O ATOM 217 CB ASN A 34 -3.315 -0.008 4.862 1.00 0.00 C ATOM 218 CG ASN A 34 -2.841 -1.011 5.895 1.00 0.00 C ATOM 219 OD1 ASN A 34 -2.948 -0.777 7.099 1.00 0.00 O ATOM 220 ND2 ASN A 34 -2.314 -2.138 5.428 1.00 0.00 N ATOM 0 H ASN A 34 -3.917 2.187 3.954 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.641 1.208 5.445 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.244 0.448 5.205 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.541 -0.531 3.933 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.979 -2.851 6.076 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.245 -2.290 4.422 1.00 0.00 H new ATOM 227 N VAL A 35 -1.726 1.357 2.284 1.00 0.00 N ATOM 228 CA VAL A 35 -1.024 1.065 1.064 1.00 0.00 C ATOM 229 C VAL A 35 0.004 2.129 0.737 1.00 0.00 C ATOM 230 O VAL A 35 1.059 1.833 0.200 1.00 0.00 O ATOM 231 CB VAL A 35 -1.988 0.911 -0.124 1.00 0.00 C ATOM 232 CG1 VAL A 35 -1.235 0.512 -1.387 1.00 0.00 C ATOM 233 CG2 VAL A 35 -3.082 -0.098 0.197 1.00 0.00 C ATOM 0 H VAL A 35 -2.420 2.101 2.210 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.510 0.118 1.228 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.460 1.877 -0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.939 0.409 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.500 1.279 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.727 -0.438 -1.223 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.753 -0.191 -0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.632 -1.067 0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.646 0.241 1.066 1.00 0.00 H new ATOM 243 N LYS A 36 -0.313 3.361 1.071 1.00 0.00 N ATOM 244 CA LYS A 36 0.570 4.477 0.827 1.00 0.00 C ATOM 245 C LYS A 36 1.899 4.254 1.515 1.00 0.00 C ATOM 246 O LYS A 36 2.943 4.736 1.078 1.00 0.00 O ATOM 247 CB LYS A 36 -0.062 5.757 1.341 1.00 0.00 C ATOM 248 CG LYS A 36 -0.608 5.630 2.750 1.00 0.00 C ATOM 249 CD LYS A 36 0.441 5.975 3.792 1.00 0.00 C ATOM 250 CE LYS A 36 0.359 7.436 4.207 1.00 0.00 C ATOM 251 NZ LYS A 36 1.691 8.100 4.167 1.00 0.00 N ATOM 0 H LYS A 36 -1.193 3.616 1.520 1.00 0.00 H new ATOM 0 HA LYS A 36 0.737 4.563 -0.247 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.679 6.556 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.870 6.051 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.468 6.289 2.868 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.962 4.612 2.913 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.308 5.340 4.667 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.433 5.765 3.393 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.329 7.963 3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.051 7.505 5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.592 9.094 4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.341 7.613 4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 2.071 8.057 3.200 1.00 0.00 H new ATOM 265 N GLU A 37 1.826 3.500 2.593 1.00 0.00 N ATOM 266 CA GLU A 37 2.997 3.159 3.388 1.00 0.00 C ATOM 267 C GLU A 37 3.758 2.023 2.719 1.00 0.00 C ATOM 268 O GLU A 37 4.958 1.842 2.925 1.00 0.00 O ATOM 269 CB GLU A 37 2.585 2.749 4.804 1.00 0.00 C ATOM 270 CG GLU A 37 2.026 3.894 5.632 1.00 0.00 C ATOM 271 CD GLU A 37 2.658 3.985 7.007 1.00 0.00 C ATOM 272 OE1 GLU A 37 3.875 4.252 7.085 1.00 0.00 O ATOM 273 OE2 GLU A 37 1.935 3.789 8.007 1.00 0.00 O ATOM 0 H GLU A 37 0.955 3.104 2.946 1.00 0.00 H new ATOM 0 HA GLU A 37 3.642 4.035 3.456 1.00 0.00 H new ATOM 0 HB2 GLU A 37 1.837 1.959 4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 37 3.450 2.329 5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.185 4.832 5.101 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.949 3.767 5.739 1.00 0.00 H new ATOM 280 N LYS A 38 3.031 1.273 1.904 1.00 0.00 N ATOM 281 CA LYS A 38 3.564 0.160 1.166 1.00 0.00 C ATOM 282 C LYS A 38 3.861 0.583 -0.238 1.00 0.00 C ATOM 283 O LYS A 38 4.819 0.135 -0.847 1.00 0.00 O ATOM 284 CB LYS A 38 2.557 -0.973 1.158 1.00 0.00 C ATOM 285 CG LYS A 38 2.974 -2.159 0.312 1.00 0.00 C ATOM 286 CD LYS A 38 1.841 -3.160 0.172 1.00 0.00 C ATOM 287 CE LYS A 38 1.891 -3.877 -1.167 1.00 0.00 C ATOM 288 NZ LYS A 38 1.355 -3.032 -2.270 1.00 0.00 N ATOM 0 H LYS A 38 2.037 1.432 1.741 1.00 0.00 H new ATOM 0 HA LYS A 38 4.485 -0.180 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.395 -1.309 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.603 -0.595 0.791 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.282 -1.814 -0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.838 -2.645 0.764 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.898 -3.890 0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.885 -2.646 0.275 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.921 -4.156 -1.391 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.316 -4.801 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.455 -3.431 -2.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.196 -2.065 -1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.039 -3.009 -3.053 1.00 0.00 H new ATOM 302 N ASP A 39 3.056 1.497 -0.720 1.00 0.00 N ATOM 303 CA ASP A 39 3.244 2.037 -2.050 1.00 0.00 C ATOM 304 C ASP A 39 4.424 2.987 -2.027 1.00 0.00 C ATOM 305 O ASP A 39 4.679 3.722 -2.981 1.00 0.00 O ATOM 306 CB ASP A 39 1.988 2.754 -2.517 1.00 0.00 C ATOM 307 CG ASP A 39 1.725 2.567 -3.998 1.00 0.00 C ATOM 308 OD1 ASP A 39 1.268 1.471 -4.386 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.977 3.515 -4.770 1.00 0.00 O ATOM 0 H ASP A 39 2.261 1.886 -0.212 1.00 0.00 H new ATOM 0 HA ASP A 39 3.442 1.226 -2.750 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.132 2.386 -1.951 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.080 3.818 -2.300 1.00 0.00 H new ATOM 314 N GLN A 40 5.126 2.967 -0.902 1.00 0.00 N ATOM 315 CA GLN A 40 6.264 3.811 -0.690 1.00 0.00 C ATOM 316 C GLN A 40 7.491 3.015 -0.234 1.00 0.00 C ATOM 317 O GLN A 40 8.558 3.589 -0.014 1.00 0.00 O ATOM 318 CB GLN A 40 5.889 4.877 0.335 1.00 0.00 C ATOM 319 CG GLN A 40 5.841 4.373 1.770 1.00 0.00 C ATOM 320 CD GLN A 40 6.571 5.287 2.735 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.768 5.533 2.590 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.851 5.795 3.729 1.00 0.00 N ATOM 0 H GLN A 40 4.910 2.356 -0.114 1.00 0.00 H new ATOM 0 HA GLN A 40 6.539 4.282 -1.634 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.608 5.694 0.273 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.914 5.289 0.074 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.801 4.277 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.281 3.377 1.816 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.861 5.564 3.811 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.288 6.416 4.410 1.00 0.00 H new ATOM 331 N VAL A 41 7.339 1.697 -0.081 1.00 0.00 N ATOM 332 CA VAL A 41 8.441 0.855 0.362 1.00 0.00 C ATOM 333 C VAL A 41 8.752 -0.256 -0.629 1.00 0.00 C ATOM 334 O VAL A 41 9.918 -0.505 -0.932 1.00 0.00 O ATOM 335 CB VAL A 41 8.148 0.256 1.741 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.191 -0.785 2.128 1.00 0.00 C ATOM 337 CG2 VAL A 41 8.064 1.353 2.793 1.00 0.00 C ATOM 0 H VAL A 41 6.468 1.197 -0.257 1.00 0.00 H new ATOM 0 HA VAL A 41 9.320 1.497 0.428 1.00 0.00 H new ATOM 0 HB VAL A 41 7.183 -0.248 1.688 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.953 -1.190 3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.191 -1.591 1.394 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.176 -0.320 2.156 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.855 0.909 3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 41 9.012 1.890 2.835 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.265 2.047 2.532 1.00 0.00 H new ATOM 347 N GLU A 42 7.719 -0.926 -1.131 1.00 0.00 N ATOM 348 CA GLU A 42 7.923 -2.016 -2.101 1.00 0.00 C ATOM 349 C GLU A 42 8.996 -1.614 -3.108 1.00 0.00 C ATOM 350 O GLU A 42 9.770 -2.446 -3.583 1.00 0.00 O ATOM 351 CB GLU A 42 6.634 -2.407 -2.854 1.00 0.00 C ATOM 352 CG GLU A 42 5.408 -1.565 -2.541 1.00 0.00 C ATOM 353 CD GLU A 42 4.312 -1.729 -3.577 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.008 -2.884 -3.941 1.00 0.00 O ATOM 355 OE2 GLU A 42 3.758 -0.702 -4.023 1.00 0.00 O ATOM 0 H GLU A 42 6.744 -0.744 -0.892 1.00 0.00 H new ATOM 0 HA GLU A 42 8.238 -2.890 -1.530 1.00 0.00 H new ATOM 0 HB2 GLU A 42 6.829 -2.349 -3.925 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.405 -3.448 -2.628 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.021 -1.842 -1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.697 -0.515 -2.485 1.00 0.00 H new ATOM 362 N ASP A 43 9.043 -0.318 -3.402 1.00 0.00 N ATOM 363 CA ASP A 43 10.025 0.235 -4.321 1.00 0.00 C ATOM 364 C ASP A 43 11.422 -0.042 -3.827 1.00 0.00 C ATOM 365 O ASP A 43 12.280 -0.533 -4.556 1.00 0.00 O ATOM 366 CB ASP A 43 9.828 1.743 -4.440 1.00 0.00 C ATOM 367 CG ASP A 43 9.177 2.148 -5.749 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.024 1.733 -5.992 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.820 2.880 -6.530 1.00 0.00 O ATOM 0 H ASP A 43 8.403 0.373 -3.010 1.00 0.00 H new ATOM 0 HA ASP A 43 9.890 -0.234 -5.296 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.213 2.091 -3.610 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.794 2.239 -4.351 1.00 0.00 H new ATOM 374 N LEU A 44 11.643 0.292 -2.579 1.00 0.00 N ATOM 375 CA LEU A 44 12.932 0.105 -1.971 1.00 0.00 C ATOM 376 C LEU A 44 13.254 -1.363 -1.724 1.00 0.00 C ATOM 377 O LEU A 44 14.153 -1.703 -0.956 1.00 0.00 O ATOM 378 CB LEU A 44 13.049 0.935 -0.705 1.00 0.00 C ATOM 379 CG LEU A 44 13.429 2.382 -0.992 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.353 3.334 -0.491 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.779 2.721 -0.375 1.00 0.00 C ATOM 0 H LEU A 44 10.939 0.698 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 44 13.682 0.459 -2.678 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.100 0.911 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.797 0.489 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 44 13.511 2.501 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.647 4.361 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.410 3.113 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 44 12.230 3.211 0.585 1.00 0.00 H new ATOM 0 HD21 LEU A 44 15.028 3.759 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.732 2.579 0.705 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.545 2.068 -0.794 1.00 0.00 H new ATOM 393 N ASN A 45 12.536 -2.216 -2.429 1.00 0.00 N ATOM 394 CA ASN A 45 12.738 -3.652 -2.367 1.00 0.00 C ATOM 395 C ASN A 45 12.687 -4.215 -3.784 1.00 0.00 C ATOM 396 O ASN A 45 13.400 -5.159 -4.124 1.00 0.00 O ATOM 397 CB ASN A 45 11.679 -4.312 -1.481 1.00 0.00 C ATOM 398 CG ASN A 45 12.289 -5.104 -0.342 1.00 0.00 C ATOM 399 OD1 ASN A 45 11.836 -5.022 0.799 1.00 0.00 O ATOM 400 ND2 ASN A 45 13.324 -5.878 -0.648 1.00 0.00 N ATOM 0 H ASN A 45 11.791 -1.931 -3.065 1.00 0.00 H new ATOM 0 HA ASN A 45 13.711 -3.865 -1.925 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.020 -3.545 -1.074 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.061 -4.973 -2.089 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.776 -6.435 0.077 1.00 0.00 H new ATOM 0 HD22 ASN A 45 13.667 -5.915 -1.608 1.00 0.00 H new ATOM 407 N LEU A 46 11.856 -3.587 -4.613 1.00 0.00 N ATOM 408 CA LEU A 46 11.709 -3.960 -6.009 1.00 0.00 C ATOM 409 C LEU A 46 11.916 -2.719 -6.865 1.00 0.00 C ATOM 410 O LEU A 46 11.161 -2.440 -7.797 1.00 0.00 O ATOM 411 CB LEU A 46 10.329 -4.567 -6.261 1.00 0.00 C ATOM 412 CG LEU A 46 10.336 -6.017 -6.753 1.00 0.00 C ATOM 413 CD1 LEU A 46 9.945 -6.966 -5.630 1.00 0.00 C ATOM 414 CD2 LEU A 46 9.401 -6.183 -7.942 1.00 0.00 C ATOM 0 H LEU A 46 11.266 -2.804 -4.330 1.00 0.00 H new ATOM 0 HA LEU A 46 12.452 -4.714 -6.270 1.00 0.00 H new ATOM 0 HB2 LEU A 46 9.753 -4.516 -5.337 1.00 0.00 H new ATOM 0 HB3 LEU A 46 9.808 -3.953 -6.996 1.00 0.00 H new ATOM 0 HG LEU A 46 11.348 -6.264 -7.074 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.956 -7.991 -6.000 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.654 -6.869 -4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.944 -6.718 -5.276 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.420 -7.220 -8.277 1.00 0.00 H new ATOM 0 HD22 LEU A 46 8.386 -5.915 -7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 46 9.726 -5.533 -8.754 1.00 0.00 H new ATOM 426 N ASP A 47 12.956 -1.982 -6.511 1.00 0.00 N ATOM 427 CA ASP A 47 13.324 -0.750 -7.189 1.00 0.00 C ATOM 428 C ASP A 47 14.542 -0.099 -6.537 1.00 0.00 C ATOM 429 O ASP A 47 15.274 0.649 -7.177 1.00 0.00 O ATOM 430 CB ASP A 47 12.167 0.241 -7.181 1.00 0.00 C ATOM 431 CG ASP A 47 11.334 0.185 -8.448 1.00 0.00 C ATOM 432 OD1 ASP A 47 11.697 -0.581 -9.365 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.320 0.910 -8.523 1.00 0.00 O ATOM 0 H ASP A 47 13.575 -2.225 -5.737 1.00 0.00 H new ATOM 0 HA ASP A 47 13.570 -1.012 -8.218 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.527 0.038 -6.322 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.560 1.250 -7.055 1.00 0.00 H new ATOM 438 N SER A 48 14.759 -0.369 -5.261 1.00 0.00 N ATOM 439 CA SER A 48 15.906 0.205 -4.574 1.00 0.00 C ATOM 440 C SER A 48 17.142 -0.637 -4.844 1.00 0.00 C ATOM 441 O SER A 48 18.264 -0.134 -4.840 1.00 0.00 O ATOM 442 CB SER A 48 15.689 0.287 -3.066 1.00 0.00 C ATOM 443 OG SER A 48 16.921 0.427 -2.378 1.00 0.00 O ATOM 0 H SER A 48 14.169 -0.971 -4.687 1.00 0.00 H new ATOM 0 HA SER A 48 16.039 1.217 -4.957 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.042 1.133 -2.834 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.176 -0.611 -2.720 1.00 0.00 H new ATOM 0 HG SER A 48 16.772 0.319 -1.415 1.00 0.00 H new ATOM 449 N LEU A 49 16.925 -1.931 -5.070 1.00 0.00 N ATOM 450 CA LEU A 49 18.028 -2.845 -5.335 1.00 0.00 C ATOM 451 C LEU A 49 18.106 -3.197 -6.813 1.00 0.00 C ATOM 452 O LEU A 49 18.786 -4.142 -7.214 1.00 0.00 O ATOM 453 CB LEU A 49 17.890 -4.110 -4.488 1.00 0.00 C ATOM 454 CG LEU A 49 16.843 -5.110 -4.986 1.00 0.00 C ATOM 455 CD1 LEU A 49 17.503 -6.218 -5.791 1.00 0.00 C ATOM 456 CD2 LEU A 49 16.060 -5.691 -3.818 1.00 0.00 C ATOM 0 H LEU A 49 16.002 -2.365 -5.075 1.00 0.00 H new ATOM 0 HA LEU A 49 18.955 -2.342 -5.061 1.00 0.00 H new ATOM 0 HB2 LEU A 49 18.858 -4.610 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 49 17.638 -3.821 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 49 16.146 -4.582 -5.637 1.00 0.00 H new ATOM 0 HD11 LEU A 49 16.743 -6.919 -6.136 1.00 0.00 H new ATOM 0 HD12 LEU A 49 18.017 -5.787 -6.650 1.00 0.00 H new ATOM 0 HD13 LEU A 49 18.223 -6.744 -5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 49 15.321 -6.399 -4.192 1.00 0.00 H new ATOM 0 HD22 LEU A 49 16.743 -6.203 -3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 49 15.554 -4.887 -3.283 1.00 0.00 H new ATOM 468 N TRP A 50 17.426 -2.400 -7.609 1.00 0.00 N ATOM 469 CA TRP A 50 17.409 -2.561 -9.055 1.00 0.00 C ATOM 470 C TRP A 50 18.040 -1.321 -9.692 1.00 0.00 C ATOM 471 O TRP A 50 18.229 -1.235 -10.906 1.00 0.00 O ATOM 472 CB TRP A 50 15.959 -2.761 -9.531 1.00 0.00 C ATOM 473 CG TRP A 50 15.276 -1.492 -9.904 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.550 -0.286 -9.380 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.219 -1.301 -10.847 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.744 0.676 -9.939 1.00 0.00 N ATOM 477 CE2 TRP A 50 13.912 0.073 -10.848 1.00 0.00 C ATOM 478 CE3 TRP A 50 13.507 -2.151 -11.693 1.00 0.00 C ATOM 479 CZ2 TRP A 50 12.923 0.615 -11.664 1.00 0.00 C ATOM 480 CZ3 TRP A 50 12.524 -1.614 -12.503 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.240 -0.242 -12.484 1.00 0.00 C ATOM 0 H TRP A 50 16.865 -1.617 -7.274 1.00 0.00 H new ATOM 0 HA TRP A 50 17.983 -3.438 -9.352 1.00 0.00 H new ATOM 0 HB2 TRP A 50 15.956 -3.432 -10.390 1.00 0.00 H new ATOM 0 HB3 TRP A 50 15.390 -3.252 -8.741 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.299 -0.099 -8.625 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.761 1.671 -9.716 1.00 0.00 H new ATOM 0 HE3 TRP A 50 13.720 -3.210 -11.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.703 1.672 -11.651 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 11.966 -2.263 -13.162 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.466 0.147 -13.129 1.00 0.00 H new ATOM 492 N GLU A 51 18.318 -0.356 -8.822 1.00 0.00 N ATOM 493 CA GLU A 51 18.881 0.927 -9.181 1.00 0.00 C ATOM 494 C GLU A 51 20.385 0.830 -9.424 1.00 0.00 C ATOM 495 O GLU A 51 20.921 -0.296 -9.364 1.00 0.00 O ATOM 496 CB GLU A 51 18.575 1.883 -8.027 1.00 0.00 C ATOM 497 CG GLU A 51 19.269 1.487 -6.739 1.00 0.00 C ATOM 498 CD GLU A 51 20.670 2.056 -6.630 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.885 3.197 -7.090 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.553 1.360 -6.085 1.00 0.00 O ATOM 501 OXT GLU A 51 21.012 1.881 -9.672 1.00 0.00 O ATOM 0 H GLU A 51 18.151 -0.454 -7.821 1.00 0.00 H new ATOM 0 HA GLU A 51 18.444 1.287 -10.113 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.882 2.891 -8.305 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.498 1.912 -7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.675 1.829 -5.891 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.317 0.400 -6.676 1.00 0.00 H new TER 508 GLU A 51