USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 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+ -170:sc= -4.87! (180deg=-5.51!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN :FLIP amide:sc= 0.6 F(o=0,f=0.6) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -168:sc= -0.146 (180deg=-0.338) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.145 X(o=-0.14,f=-0.51) USER MOD Single : A 48 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 22 -21.365 -8.575 0.917 1.00 0.00 N ATOM 2 CA LEU A 22 -21.140 -7.658 -0.231 1.00 0.00 C ATOM 3 C LEU A 22 -20.981 -6.215 0.239 1.00 0.00 C ATOM 4 O LEU A 22 -21.857 -5.379 0.018 1.00 0.00 O ATOM 5 CB LEU A 22 -22.328 -7.777 -1.189 1.00 0.00 C ATOM 6 CG LEU A 22 -22.116 -8.729 -2.367 1.00 0.00 C ATOM 7 CD1 LEU A 22 -23.451 -9.138 -2.969 1.00 0.00 C ATOM 8 CD2 LEU A 22 -21.230 -8.082 -3.421 1.00 0.00 C ATOM 0 HA LEU A 22 -20.218 -7.939 -0.740 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -23.199 -8.110 -0.624 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -22.561 -6.786 -1.579 1.00 0.00 H new ATOM 0 HG LEU A 22 -21.616 -9.626 -2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -23.281 -9.815 -3.806 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -24.053 -9.641 -2.212 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -23.978 -8.251 -3.321 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -21.089 -8.773 -4.252 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -21.703 -7.170 -3.784 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -20.262 -7.839 -2.983 1.00 0.00 H new ATOM 22 N TYR A 23 -19.858 -5.930 0.890 1.00 0.00 N ATOM 23 CA TYR A 23 -19.587 -4.583 1.391 1.00 0.00 C ATOM 24 C TYR A 23 -18.171 -4.140 1.034 1.00 0.00 C ATOM 25 O TYR A 23 -17.345 -4.950 0.613 1.00 0.00 O ATOM 26 CB TYR A 23 -19.776 -4.528 2.909 1.00 0.00 C ATOM 27 CG TYR A 23 -21.037 -5.212 3.388 1.00 0.00 C ATOM 28 CD1 TYR A 23 -21.083 -6.591 3.552 1.00 0.00 C ATOM 29 CD2 TYR A 23 -22.181 -4.479 3.675 1.00 0.00 C ATOM 30 CE1 TYR A 23 -22.234 -7.219 3.988 1.00 0.00 C ATOM 31 CE2 TYR A 23 -23.335 -5.099 4.112 1.00 0.00 C ATOM 32 CZ TYR A 23 -23.357 -6.469 4.267 1.00 0.00 C ATOM 33 OH TYR A 23 -24.505 -7.091 4.701 1.00 0.00 O ATOM 0 H TYR A 23 -19.122 -6.609 1.084 1.00 0.00 H new ATOM 0 HA TYR A 23 -20.295 -3.903 0.916 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -18.916 -4.992 3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -19.795 -3.486 3.227 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -20.205 -7.181 3.335 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -22.168 -3.406 3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -22.254 -8.292 4.110 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -24.216 -4.514 4.331 1.00 0.00 H new ATOM 0 HH TYR A 23 -25.203 -6.420 4.854 1.00 0.00 H new ATOM 43 N PRO A 24 -17.867 -2.841 1.209 1.00 0.00 N ATOM 44 CA PRO A 24 -16.554 -2.283 0.919 1.00 0.00 C ATOM 45 C PRO A 24 -15.494 -2.839 1.837 1.00 0.00 C ATOM 46 O PRO A 24 -15.788 -3.617 2.745 1.00 0.00 O ATOM 47 CB PRO A 24 -16.743 -0.785 1.207 1.00 0.00 C ATOM 48 CG PRO A 24 -18.194 -0.569 1.123 1.00 0.00 C ATOM 49 CD PRO A 24 -18.767 -1.803 1.712 1.00 0.00 C ATOM 0 HA PRO A 24 -16.226 -2.510 -0.095 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -16.360 -0.520 2.192 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.209 -0.172 0.481 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -18.500 0.319 1.677 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -18.519 -0.429 0.092 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.776 -1.767 2.801 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -19.795 -1.967 1.390 1.00 0.00 H new ATOM 57 N ASP A 25 -14.269 -2.386 1.643 1.00 0.00 N ATOM 58 CA ASP A 25 -13.193 -2.787 2.502 1.00 0.00 C ATOM 59 C ASP A 25 -13.405 -2.122 3.846 1.00 0.00 C ATOM 60 O ASP A 25 -12.734 -2.426 4.832 1.00 0.00 O ATOM 61 CB ASP A 25 -11.871 -2.356 1.885 1.00 0.00 C ATOM 62 CG ASP A 25 -10.722 -3.270 2.260 1.00 0.00 C ATOM 63 OD1 ASP A 25 -10.733 -3.806 3.389 1.00 0.00 O ATOM 64 OD2 ASP A 25 -9.810 -3.451 1.426 1.00 0.00 O ATOM 0 H ASP A 25 -14.004 -1.742 0.898 1.00 0.00 H new ATOM 0 HA ASP A 25 -13.170 -3.869 2.629 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -11.972 -2.333 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.640 -1.340 2.205 1.00 0.00 H new ATOM 69 N LEU A 26 -14.343 -1.173 3.847 1.00 0.00 N ATOM 70 CA LEU A 26 -14.668 -0.403 5.019 1.00 0.00 C ATOM 71 C LEU A 26 -13.451 0.416 5.432 1.00 0.00 C ATOM 72 O LEU A 26 -13.450 1.095 6.458 1.00 0.00 O ATOM 73 CB LEU A 26 -15.154 -1.313 6.147 1.00 0.00 C ATOM 74 CG LEU A 26 -16.631 -1.150 6.511 1.00 0.00 C ATOM 75 CD1 LEU A 26 -17.048 -2.199 7.529 1.00 0.00 C ATOM 76 CD2 LEU A 26 -16.896 0.250 7.045 1.00 0.00 C ATOM 0 H LEU A 26 -14.893 -0.926 3.024 1.00 0.00 H new ATOM 0 HA LEU A 26 -15.485 0.283 4.794 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.977 -2.350 5.860 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.552 -1.121 7.035 1.00 0.00 H new ATOM 0 HG LEU A 26 -17.227 -1.292 5.609 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -18.101 -2.068 7.776 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.895 -3.194 7.110 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.447 -2.089 8.432 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -17.951 0.349 7.299 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -16.291 0.420 7.935 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.636 0.985 6.283 1.00 0.00 H new ATOM 88 N SER A 27 -12.420 0.345 4.590 1.00 0.00 N ATOM 89 CA SER A 27 -11.185 1.066 4.799 1.00 0.00 C ATOM 90 C SER A 27 -10.995 2.100 3.696 1.00 0.00 C ATOM 91 O SER A 27 -11.034 3.300 3.957 1.00 0.00 O ATOM 92 CB SER A 27 -10.001 0.098 4.816 1.00 0.00 C ATOM 93 OG SER A 27 -9.848 -0.499 6.092 1.00 0.00 O ATOM 0 H SER A 27 -12.428 -0.221 3.741 1.00 0.00 H new ATOM 0 HA SER A 27 -11.235 1.575 5.762 1.00 0.00 H new ATOM 0 HB2 SER A 27 -10.150 -0.677 4.064 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.088 0.630 4.548 1.00 0.00 H new ATOM 0 HG SER A 27 -9.086 -1.115 6.076 1.00 0.00 H new ATOM 99 N GLU A 28 -10.801 1.608 2.463 1.00 0.00 N ATOM 100 CA GLU A 28 -10.597 2.441 1.257 1.00 0.00 C ATOM 101 C GLU A 28 -10.166 3.899 1.560 1.00 0.00 C ATOM 102 O GLU A 28 -10.517 4.832 0.839 1.00 0.00 O ATOM 103 CB GLU A 28 -11.877 2.458 0.435 1.00 0.00 C ATOM 104 CG GLU A 28 -13.094 2.794 1.275 1.00 0.00 C ATOM 105 CD GLU A 28 -13.947 3.888 0.664 1.00 0.00 C ATOM 106 OE1 GLU A 28 -14.060 3.928 -0.579 1.00 0.00 O ATOM 107 OE2 GLU A 28 -14.503 4.704 1.429 1.00 0.00 O ATOM 0 H GLU A 28 -10.780 0.607 2.268 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.775 1.985 0.706 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -11.780 3.187 -0.369 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -12.019 1.484 -0.033 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -13.700 1.897 1.404 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -12.770 3.105 2.268 1.00 0.00 H new ATOM 114 N ILE A 29 -9.418 4.050 2.632 1.00 0.00 N ATOM 115 CA ILE A 29 -8.891 5.316 3.135 1.00 0.00 C ATOM 116 C ILE A 29 -8.390 4.966 4.510 1.00 0.00 C ATOM 117 O ILE A 29 -8.793 5.496 5.546 1.00 0.00 O ATOM 118 CB ILE A 29 -9.944 6.444 3.193 1.00 0.00 C ATOM 119 CG1 ILE A 29 -9.335 7.712 3.795 1.00 0.00 C ATOM 120 CG2 ILE A 29 -11.161 6.002 3.994 1.00 0.00 C ATOM 121 CD1 ILE A 29 -8.878 8.713 2.756 1.00 0.00 C ATOM 0 H ILE A 29 -9.143 3.257 3.211 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.121 5.716 2.476 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.268 6.665 2.176 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.070 8.185 4.446 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.486 7.436 4.421 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.891 6.811 4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.608 5.126 3.523 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -10.856 5.752 5.010 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.457 9.587 3.253 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.119 8.257 2.120 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -9.728 9.017 2.145 1.00 0.00 H new ATOM 133 N LYS A 30 -7.556 3.960 4.434 1.00 0.00 N ATOM 134 CA LYS A 30 -6.947 3.280 5.541 1.00 0.00 C ATOM 135 C LYS A 30 -6.152 2.154 4.904 1.00 0.00 C ATOM 136 O LYS A 30 -4.991 1.923 5.213 1.00 0.00 O ATOM 137 CB LYS A 30 -8.030 2.739 6.472 1.00 0.00 C ATOM 138 CG LYS A 30 -7.633 2.733 7.940 1.00 0.00 C ATOM 139 CD LYS A 30 -7.767 1.346 8.551 1.00 0.00 C ATOM 140 CE LYS A 30 -8.320 1.411 9.965 1.00 0.00 C ATOM 141 NZ LYS A 30 -8.865 0.098 10.410 1.00 0.00 N ATOM 0 H LYS A 30 -7.268 3.571 3.536 1.00 0.00 H new ATOM 0 HA LYS A 30 -6.312 3.927 6.146 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.932 3.339 6.352 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -8.281 1.722 6.169 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.604 3.078 8.041 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.259 3.435 8.490 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.423 0.736 7.930 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.793 0.857 8.562 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.532 1.727 10.649 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.106 2.165 10.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.232 0.185 11.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.634 -0.192 9.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.110 -0.617 10.389 1.00 0.00 H new ATOM 155 N LYS A 31 -6.823 1.543 3.923 1.00 0.00 N ATOM 156 CA LYS A 31 -6.295 0.510 3.069 1.00 0.00 C ATOM 157 C LYS A 31 -5.276 1.158 2.152 1.00 0.00 C ATOM 158 O LYS A 31 -4.108 0.785 2.118 1.00 0.00 O ATOM 159 CB LYS A 31 -7.444 -0.041 2.223 1.00 0.00 C ATOM 160 CG LYS A 31 -7.212 -1.444 1.706 1.00 0.00 C ATOM 161 CD LYS A 31 -7.605 -1.538 0.248 1.00 0.00 C ATOM 162 CE LYS A 31 -6.717 -0.661 -0.622 1.00 0.00 C ATOM 163 NZ LYS A 31 -5.563 -1.419 -1.179 1.00 0.00 N ATOM 0 H LYS A 31 -7.792 1.776 3.704 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.839 -0.293 3.648 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.357 -0.031 2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.609 0.624 1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.163 -1.714 1.825 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -7.793 -2.156 2.293 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.534 -2.574 -0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.646 -1.236 0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -7.306 -0.245 -1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.349 0.180 -0.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.894 -0.757 -1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.084 -1.934 -0.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -5.904 -2.096 -1.891 1.00 0.00 H new ATOM 177 N GLU A 32 -5.751 2.185 1.449 1.00 0.00 N ATOM 178 CA GLU A 32 -4.919 2.983 0.552 1.00 0.00 C ATOM 179 C GLU A 32 -3.834 3.645 1.370 1.00 0.00 C ATOM 180 O GLU A 32 -2.740 3.936 0.885 1.00 0.00 O ATOM 181 CB GLU A 32 -5.748 4.059 -0.151 1.00 0.00 C ATOM 182 CG GLU A 32 -7.212 3.718 -0.241 1.00 0.00 C ATOM 183 CD GLU A 32 -7.813 4.024 -1.598 1.00 0.00 C ATOM 184 OE1 GLU A 32 -7.910 5.219 -1.949 1.00 0.00 O ATOM 185 OE2 GLU A 32 -8.188 3.069 -2.311 1.00 0.00 O ATOM 0 H GLU A 32 -6.725 2.487 1.486 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.488 2.332 -0.209 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.634 5.002 0.383 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.355 4.212 -1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.346 2.659 -0.022 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.756 4.273 0.524 1.00 0.00 H new ATOM 192 N TYR A 33 -4.155 3.832 2.640 1.00 0.00 N ATOM 193 CA TYR A 33 -3.237 4.405 3.597 1.00 0.00 C ATOM 194 C TYR A 33 -2.347 3.296 4.085 1.00 0.00 C ATOM 195 O TYR A 33 -1.210 3.503 4.511 1.00 0.00 O ATOM 196 CB TYR A 33 -4.031 5.007 4.744 1.00 0.00 C ATOM 197 CG TYR A 33 -3.311 4.975 6.064 1.00 0.00 C ATOM 198 CD1 TYR A 33 -2.293 5.870 6.337 1.00 0.00 C ATOM 199 CD2 TYR A 33 -3.653 4.044 7.028 1.00 0.00 C ATOM 200 CE1 TYR A 33 -1.627 5.843 7.548 1.00 0.00 C ATOM 201 CE2 TYR A 33 -2.996 4.005 8.244 1.00 0.00 C ATOM 202 CZ TYR A 33 -1.983 4.908 8.499 1.00 0.00 C ATOM 203 OH TYR A 33 -1.325 4.875 9.707 1.00 0.00 O ATOM 0 H TYR A 33 -5.064 3.588 3.032 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.632 5.194 3.151 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.277 6.040 4.500 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.974 4.469 4.842 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.014 6.601 5.593 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.445 3.337 6.828 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.834 6.548 7.749 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.273 3.274 8.989 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.698 4.159 10.263 1.00 0.00 H new ATOM 213 N ASN A 34 -2.903 2.110 3.992 1.00 0.00 N ATOM 214 CA ASN A 34 -2.238 0.914 4.382 1.00 0.00 C ATOM 215 C ASN A 34 -1.409 0.378 3.242 1.00 0.00 C ATOM 216 O ASN A 34 -0.576 -0.510 3.420 1.00 0.00 O ATOM 217 CB ASN A 34 -3.268 -0.121 4.784 1.00 0.00 C ATOM 218 CG ASN A 34 -2.805 -1.006 5.925 1.00 0.00 C ATOM 219 OD1 ASN A 34 -3.673 -1.206 6.909 1.00 0.00 O flip ATOM 220 ND2 ASN A 34 -1.679 -1.505 5.921 1.00 0.00 N flip ATOM 0 H ASN A 34 -3.847 1.960 3.636 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.580 1.132 5.223 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.189 0.385 5.074 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.505 -0.744 3.921 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.044 -1.324 5.144 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -1.382 -2.099 6.695 1.00 0.00 H new ATOM 227 N VAL A 35 -1.668 0.907 2.064 1.00 0.00 N ATOM 228 CA VAL A 35 -0.974 0.465 0.885 1.00 0.00 C ATOM 229 C VAL A 35 0.045 1.484 0.409 1.00 0.00 C ATOM 230 O VAL A 35 1.079 1.127 -0.132 1.00 0.00 O ATOM 231 CB VAL A 35 -1.947 0.151 -0.261 1.00 0.00 C ATOM 232 CG1 VAL A 35 -1.205 -0.423 -1.461 1.00 0.00 C ATOM 233 CG2 VAL A 35 -3.041 -0.799 0.207 1.00 0.00 C ATOM 0 H VAL A 35 -2.355 1.643 1.903 1.00 0.00 H new ATOM 0 HA VAL A 35 -0.450 -0.448 1.168 1.00 0.00 H new ATOM 0 HB VAL A 35 -2.418 1.083 -0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.915 -0.637 -2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.470 0.300 -1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.698 -1.343 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.719 -1.008 -0.620 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.591 -1.730 0.552 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.597 -0.340 1.025 1.00 0.00 H new ATOM 243 N LYS A 36 -0.260 2.746 0.617 1.00 0.00 N ATOM 244 CA LYS A 36 0.611 3.827 0.222 1.00 0.00 C ATOM 245 C LYS A 36 1.954 3.699 0.907 1.00 0.00 C ATOM 246 O LYS A 36 2.982 4.139 0.397 1.00 0.00 O ATOM 247 CB LYS A 36 -0.020 5.151 0.592 1.00 0.00 C ATOM 248 CG LYS A 36 -0.422 5.216 2.050 1.00 0.00 C ATOM 249 CD LYS A 36 0.733 5.666 2.931 1.00 0.00 C ATOM 250 CE LYS A 36 0.325 6.800 3.859 1.00 0.00 C ATOM 251 NZ LYS A 36 1.338 7.891 3.882 1.00 0.00 N ATOM 0 H LYS A 36 -1.123 3.051 1.067 1.00 0.00 H new ATOM 0 HA LYS A 36 0.759 3.781 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.682 5.957 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.899 5.318 -0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.259 5.905 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.768 4.235 2.376 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.090 4.823 3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.564 5.990 2.304 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.636 7.203 3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.187 6.411 4.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.022 8.644 4.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 2.249 7.512 4.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.451 8.280 2.924 1.00 0.00 H new ATOM 265 N GLU A 37 1.912 3.078 2.070 1.00 0.00 N ATOM 266 CA GLU A 37 3.101 2.849 2.877 1.00 0.00 C ATOM 267 C GLU A 37 3.847 1.627 2.361 1.00 0.00 C ATOM 268 O GLU A 37 5.049 1.468 2.575 1.00 0.00 O ATOM 269 CB GLU A 37 2.721 2.652 4.346 1.00 0.00 C ATOM 270 CG GLU A 37 1.851 1.430 4.590 1.00 0.00 C ATOM 271 CD GLU A 37 2.638 0.253 5.131 1.00 0.00 C ATOM 272 OE1 GLU A 37 3.392 0.441 6.109 1.00 0.00 O ATOM 273 OE2 GLU A 37 2.501 -0.858 4.576 1.00 0.00 O ATOM 0 H GLU A 37 1.053 2.717 2.485 1.00 0.00 H new ATOM 0 HA GLU A 37 3.749 3.722 2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.631 2.564 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.195 3.539 4.699 1.00 0.00 H new ATOM 0 HG2 GLU A 37 1.059 1.687 5.293 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.367 1.141 3.657 1.00 0.00 H new ATOM 280 N LYS A 38 3.106 0.778 1.664 1.00 0.00 N ATOM 281 CA LYS A 38 3.628 -0.430 1.079 1.00 0.00 C ATOM 282 C LYS A 38 3.904 -0.210 -0.373 1.00 0.00 C ATOM 283 O LYS A 38 4.836 -0.765 -0.931 1.00 0.00 O ATOM 284 CB LYS A 38 2.623 -1.552 1.239 1.00 0.00 C ATOM 285 CG LYS A 38 3.051 -2.849 0.580 1.00 0.00 C ATOM 286 CD LYS A 38 4.269 -3.447 1.263 1.00 0.00 C ATOM 287 CE LYS A 38 5.035 -4.372 0.330 1.00 0.00 C ATOM 288 NZ LYS A 38 6.497 -4.091 0.346 1.00 0.00 N ATOM 0 H LYS A 38 2.111 0.919 1.491 1.00 0.00 H new ATOM 0 HA LYS A 38 4.555 -0.700 1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.457 -1.731 2.301 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.669 -1.237 0.816 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.228 -3.563 0.612 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.275 -2.667 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 38 4.926 -2.647 1.603 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.956 -4.000 2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.861 -5.408 0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.655 -4.259 -0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.956 -4.593 -0.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.655 -3.068 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.903 -4.415 1.247 1.00 0.00 H new ATOM 302 N ASP A 39 3.108 0.644 -0.963 1.00 0.00 N ATOM 303 CA ASP A 39 3.285 0.985 -2.359 1.00 0.00 C ATOM 304 C ASP A 39 4.437 1.961 -2.480 1.00 0.00 C ATOM 305 O ASP A 39 4.674 2.550 -3.534 1.00 0.00 O ATOM 306 CB ASP A 39 2.012 1.585 -2.929 1.00 0.00 C ATOM 307 CG ASP A 39 1.773 1.183 -4.371 1.00 0.00 C ATOM 308 OD1 ASP A 39 2.119 0.039 -4.733 1.00 0.00 O ATOM 309 OD2 ASP A 39 1.240 2.012 -5.139 1.00 0.00 O ATOM 0 H ASP A 39 2.331 1.118 -0.503 1.00 0.00 H new ATOM 0 HA ASP A 39 3.509 0.084 -2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.163 1.270 -2.322 1.00 0.00 H new ATOM 0 HB3 ASP A 39 2.065 2.672 -2.863 1.00 0.00 H new ATOM 314 N GLN A 40 5.136 2.135 -1.365 1.00 0.00 N ATOM 315 CA GLN A 40 6.249 3.041 -1.292 1.00 0.00 C ATOM 316 C GLN A 40 7.519 2.359 -0.772 1.00 0.00 C ATOM 317 O GLN A 40 8.621 2.882 -0.942 1.00 0.00 O ATOM 318 CB GLN A 40 5.865 4.224 -0.411 1.00 0.00 C ATOM 319 CG GLN A 40 5.851 3.914 1.076 1.00 0.00 C ATOM 320 CD GLN A 40 6.592 4.952 1.897 1.00 0.00 C ATOM 321 OE1 GLN A 40 7.794 4.830 2.134 1.00 0.00 O ATOM 322 NE2 GLN A 40 5.876 5.980 2.336 1.00 0.00 N ATOM 0 H GLN A 40 4.938 1.646 -0.492 1.00 0.00 H new ATOM 0 HA GLN A 40 6.479 3.389 -2.299 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.563 5.041 -0.594 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.877 4.577 -0.706 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.819 3.853 1.421 1.00 0.00 H new ATOM 0 HG3 GLN A 40 6.301 2.935 1.243 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.882 6.040 2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 40 6.320 6.709 2.894 1.00 0.00 H new ATOM 331 N VAL A 41 7.368 1.197 -0.135 1.00 0.00 N ATOM 332 CA VAL A 41 8.516 0.475 0.402 1.00 0.00 C ATOM 333 C VAL A 41 9.004 -0.598 -0.557 1.00 0.00 C ATOM 334 O VAL A 41 10.198 -0.687 -0.834 1.00 0.00 O ATOM 335 CB VAL A 41 8.209 -0.152 1.768 1.00 0.00 C ATOM 336 CG1 VAL A 41 9.398 -0.951 2.285 1.00 0.00 C ATOM 337 CG2 VAL A 41 7.803 0.918 2.771 1.00 0.00 C ATOM 0 H VAL A 41 6.469 0.741 0.020 1.00 0.00 H new ATOM 0 HA VAL A 41 9.308 1.212 0.531 1.00 0.00 H new ATOM 0 HB VAL A 41 7.373 -0.840 1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.152 -1.384 3.255 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.634 -1.749 1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 41 10.261 -0.293 2.390 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.590 0.453 3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.616 1.635 2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.912 1.434 2.412 1.00 0.00 H new ATOM 347 N GLU A 42 8.081 -1.406 -1.066 1.00 0.00 N ATOM 348 CA GLU A 42 8.444 -2.471 -2.015 1.00 0.00 C ATOM 349 C GLU A 42 9.479 -1.945 -3.005 1.00 0.00 C ATOM 350 O GLU A 42 10.367 -2.673 -3.451 1.00 0.00 O ATOM 351 CB GLU A 42 7.229 -3.023 -2.789 1.00 0.00 C ATOM 352 CG GLU A 42 5.902 -2.330 -2.515 1.00 0.00 C ATOM 353 CD GLU A 42 4.867 -2.615 -3.585 1.00 0.00 C ATOM 354 OE1 GLU A 42 4.318 -3.737 -3.596 1.00 0.00 O ATOM 355 OE2 GLU A 42 4.605 -1.717 -4.413 1.00 0.00 O ATOM 0 H GLU A 42 7.086 -1.352 -0.846 1.00 0.00 H new ATOM 0 HA GLU A 42 8.856 -3.293 -1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.440 -2.955 -3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.121 -4.081 -2.552 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.519 -2.655 -1.548 1.00 0.00 H new ATOM 0 HG3 GLU A 42 6.064 -1.254 -2.448 1.00 0.00 H new ATOM 362 N ASP A 43 9.360 -0.658 -3.319 1.00 0.00 N ATOM 363 CA ASP A 43 10.277 0.012 -4.227 1.00 0.00 C ATOM 364 C ASP A 43 11.689 -0.061 -3.704 1.00 0.00 C ATOM 365 O ASP A 43 12.621 -0.433 -4.412 1.00 0.00 O ATOM 366 CB ASP A 43 9.876 1.477 -4.372 1.00 0.00 C ATOM 367 CG ASP A 43 9.229 1.779 -5.709 1.00 0.00 C ATOM 368 OD1 ASP A 43 8.521 0.897 -6.239 1.00 0.00 O ATOM 369 OD2 ASP A 43 9.430 2.898 -6.227 1.00 0.00 O ATOM 0 H ASP A 43 8.626 -0.054 -2.950 1.00 0.00 H new ATOM 0 HA ASP A 43 10.229 -0.486 -5.195 1.00 0.00 H new ATOM 0 HB2 ASP A 43 9.185 1.741 -3.571 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.759 2.104 -4.251 1.00 0.00 H new ATOM 374 N LEU A 44 11.837 0.315 -2.458 1.00 0.00 N ATOM 375 CA LEU A 44 13.129 0.321 -1.824 1.00 0.00 C ATOM 376 C LEU A 44 13.657 -1.083 -1.565 1.00 0.00 C ATOM 377 O LEU A 44 14.581 -1.285 -0.776 1.00 0.00 O ATOM 378 CB LEU A 44 13.100 1.161 -0.560 1.00 0.00 C ATOM 379 CG LEU A 44 13.266 2.649 -0.845 1.00 0.00 C ATOM 380 CD1 LEU A 44 12.045 3.429 -0.380 1.00 0.00 C ATOM 381 CD2 LEU A 44 14.532 3.187 -0.194 1.00 0.00 C ATOM 0 H LEU A 44 11.071 0.623 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 44 13.832 0.781 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 44 12.156 0.997 -0.040 1.00 0.00 H new ATOM 0 HB3 LEU A 44 13.894 0.832 0.110 1.00 0.00 H new ATOM 0 HG LEU A 44 13.359 2.778 -1.923 1.00 0.00 H new ATOM 0 HD11 LEU A 44 12.187 4.488 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 44 11.161 3.068 -0.905 1.00 0.00 H new ATOM 0 HD13 LEU A 44 11.912 3.290 0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 44 14.629 4.251 -0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 44 14.477 3.041 0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 44 15.398 2.656 -0.589 1.00 0.00 H new ATOM 393 N ASN A 45 13.088 -2.033 -2.279 1.00 0.00 N ATOM 394 CA ASN A 45 13.496 -3.423 -2.206 1.00 0.00 C ATOM 395 C ASN A 45 13.550 -3.993 -3.621 1.00 0.00 C ATOM 396 O ASN A 45 14.397 -4.826 -3.943 1.00 0.00 O ATOM 397 CB ASN A 45 12.532 -4.227 -1.331 1.00 0.00 C ATOM 398 CG ASN A 45 13.219 -4.845 -0.129 1.00 0.00 C ATOM 399 OD1 ASN A 45 14.358 -5.303 -0.217 1.00 0.00 O ATOM 400 ND2 ASN A 45 12.526 -4.860 1.004 1.00 0.00 N ATOM 0 H ASN A 45 12.323 -1.862 -2.932 1.00 0.00 H new ATOM 0 HA ASN A 45 14.483 -3.490 -1.749 1.00 0.00 H new ATOM 0 HB2 ASN A 45 11.726 -3.576 -0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.074 -5.015 -1.929 1.00 0.00 H new ATOM 0 HD21 ASN A 45 12.935 -5.263 1.847 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.584 -4.469 1.031 1.00 0.00 H new ATOM 407 N LEU A 46 12.651 -3.496 -4.465 1.00 0.00 N ATOM 408 CA LEU A 46 12.582 -3.891 -5.861 1.00 0.00 C ATOM 409 C LEU A 46 12.614 -2.637 -6.720 1.00 0.00 C ATOM 410 O LEU A 46 11.834 -2.476 -7.658 1.00 0.00 O ATOM 411 CB LEU A 46 11.312 -4.693 -6.133 1.00 0.00 C ATOM 412 CG LEU A 46 11.477 -5.859 -7.110 1.00 0.00 C ATOM 413 CD1 LEU A 46 10.740 -7.090 -6.605 1.00 0.00 C ATOM 414 CD2 LEU A 46 10.981 -5.470 -8.495 1.00 0.00 C ATOM 0 H LEU A 46 11.949 -2.806 -4.196 1.00 0.00 H new ATOM 0 HA LEU A 46 13.433 -4.528 -6.104 1.00 0.00 H new ATOM 0 HB2 LEU A 46 10.937 -5.083 -5.186 1.00 0.00 H new ATOM 0 HB3 LEU A 46 10.551 -4.017 -6.523 1.00 0.00 H new ATOM 0 HG LEU A 46 12.538 -6.100 -7.180 1.00 0.00 H new ATOM 0 HD11 LEU A 46 10.870 -7.908 -7.314 1.00 0.00 H new ATOM 0 HD12 LEU A 46 11.143 -7.383 -5.635 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.679 -6.863 -6.504 1.00 0.00 H new ATOM 0 HD21 LEU A 46 11.106 -6.312 -9.176 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.926 -5.201 -8.441 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.555 -4.619 -8.861 1.00 0.00 H new ATOM 426 N ASP A 47 13.532 -1.754 -6.359 1.00 0.00 N ATOM 427 CA ASP A 47 13.722 -0.484 -7.039 1.00 0.00 C ATOM 428 C ASP A 47 14.818 0.345 -6.371 1.00 0.00 C ATOM 429 O ASP A 47 15.437 1.193 -7.004 1.00 0.00 O ATOM 430 CB ASP A 47 12.429 0.323 -7.053 1.00 0.00 C ATOM 431 CG ASP A 47 11.630 0.133 -8.329 1.00 0.00 C ATOM 432 OD1 ASP A 47 12.118 -0.572 -9.237 1.00 0.00 O ATOM 433 OD2 ASP A 47 10.515 0.690 -8.419 1.00 0.00 O ATOM 0 H ASP A 47 14.172 -1.901 -5.578 1.00 0.00 H new ATOM 0 HA ASP A 47 14.021 -0.710 -8.062 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.816 0.033 -6.200 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.665 1.380 -6.932 1.00 0.00 H new ATOM 438 N SER A 48 15.055 0.113 -5.091 1.00 0.00 N ATOM 439 CA SER A 48 16.092 0.855 -4.390 1.00 0.00 C ATOM 440 C SER A 48 17.444 0.213 -4.646 1.00 0.00 C ATOM 441 O SER A 48 18.475 0.883 -4.634 1.00 0.00 O ATOM 442 CB SER A 48 15.846 0.902 -2.885 1.00 0.00 C ATOM 443 OG SER A 48 17.035 1.221 -2.182 1.00 0.00 O ATOM 0 H SER A 48 14.554 -0.570 -4.523 1.00 0.00 H new ATOM 0 HA SER A 48 16.073 1.876 -4.771 1.00 0.00 H new ATOM 0 HB2 SER A 48 15.078 1.643 -2.662 1.00 0.00 H new ATOM 0 HB3 SER A 48 15.467 -0.062 -2.545 1.00 0.00 H new ATOM 0 HG SER A 48 16.892 1.091 -1.221 1.00 0.00 H new ATOM 449 N LEU A 49 17.433 -1.100 -4.868 1.00 0.00 N ATOM 450 CA LEU A 49 18.668 -1.831 -5.120 1.00 0.00 C ATOM 451 C LEU A 49 18.818 -2.164 -6.597 1.00 0.00 C ATOM 452 O LEU A 49 19.639 -2.993 -6.988 1.00 0.00 O ATOM 453 CB LEU A 49 18.722 -3.103 -4.272 1.00 0.00 C ATOM 454 CG LEU A 49 17.871 -4.265 -4.792 1.00 0.00 C ATOM 455 CD1 LEU A 49 18.740 -5.290 -5.507 1.00 0.00 C ATOM 456 CD2 LEU A 49 17.104 -4.917 -3.651 1.00 0.00 C ATOM 0 H LEU A 49 16.589 -1.673 -4.878 1.00 0.00 H new ATOM 0 HA LEU A 49 19.502 -1.190 -4.835 1.00 0.00 H new ATOM 0 HB2 LEU A 49 19.759 -3.433 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 49 18.399 -2.861 -3.260 1.00 0.00 H new ATOM 0 HG LEU A 49 17.151 -3.869 -5.508 1.00 0.00 H new ATOM 0 HD11 LEU A 49 18.116 -6.107 -5.869 1.00 0.00 H new ATOM 0 HD12 LEU A 49 19.242 -4.816 -6.351 1.00 0.00 H new ATOM 0 HD13 LEU A 49 19.485 -5.682 -4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 49 16.505 -5.741 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 49 17.807 -5.298 -2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 49 16.450 -4.180 -3.185 1.00 0.00 H new ATOM 468 N TRP A 50 18.034 -1.480 -7.402 1.00 0.00 N ATOM 469 CA TRP A 50 18.062 -1.638 -8.848 1.00 0.00 C ATOM 470 C TRP A 50 18.499 -0.315 -9.478 1.00 0.00 C ATOM 471 O TRP A 50 18.687 -0.199 -10.689 1.00 0.00 O ATOM 472 CB TRP A 50 16.668 -2.062 -9.342 1.00 0.00 C ATOM 473 CG TRP A 50 15.801 -0.915 -9.728 1.00 0.00 C ATOM 474 CD1 TRP A 50 15.876 0.319 -9.203 1.00 0.00 C ATOM 475 CD2 TRP A 50 14.740 -0.891 -10.686 1.00 0.00 C ATOM 476 NE1 TRP A 50 14.938 1.143 -9.776 1.00 0.00 N ATOM 477 CE2 TRP A 50 14.223 0.418 -10.695 1.00 0.00 C ATOM 478 CE3 TRP A 50 14.182 -1.842 -11.539 1.00 0.00 C ATOM 479 CZ2 TRP A 50 13.173 0.799 -11.526 1.00 0.00 C ATOM 480 CZ3 TRP A 50 13.138 -1.465 -12.364 1.00 0.00 C ATOM 481 CH2 TRP A 50 12.644 -0.154 -12.354 1.00 0.00 C ATOM 0 H TRP A 50 17.354 -0.794 -7.074 1.00 0.00 H new ATOM 0 HA TRP A 50 18.772 -2.413 -9.137 1.00 0.00 H new ATOM 0 HB2 TRP A 50 16.781 -2.726 -10.199 1.00 0.00 H new ATOM 0 HB3 TRP A 50 16.172 -2.635 -8.558 1.00 0.00 H new ATOM 0 HD1 TRP A 50 16.576 0.621 -8.438 1.00 0.00 H new ATOM 0 HE1 TRP A 50 14.797 2.129 -9.555 1.00 0.00 H new ATOM 0 HE3 TRP A 50 14.558 -2.854 -11.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 12.790 1.809 -11.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 12.696 -2.194 -13.027 1.00 0.00 H new ATOM 0 HH2 TRP A 50 11.830 0.110 -13.013 1.00 0.00 H new ATOM 492 N GLU A 51 18.612 0.682 -8.605 1.00 0.00 N ATOM 493 CA GLU A 51 18.971 2.037 -8.960 1.00 0.00 C ATOM 494 C GLU A 51 20.474 2.177 -9.186 1.00 0.00 C ATOM 495 O GLU A 51 20.911 3.275 -9.591 1.00 0.00 O ATOM 496 CB GLU A 51 18.506 2.933 -7.811 1.00 0.00 C ATOM 497 CG GLU A 51 19.240 2.651 -6.514 1.00 0.00 C ATOM 498 CD GLU A 51 20.540 3.422 -6.397 1.00 0.00 C ATOM 499 OE1 GLU A 51 20.494 4.670 -6.408 1.00 0.00 O ATOM 500 OE2 GLU A 51 21.605 2.777 -6.294 1.00 0.00 O ATOM 501 OXT GLU A 51 21.201 1.188 -8.957 1.00 0.00 O ATOM 0 H GLU A 51 18.450 0.558 -7.606 1.00 0.00 H new ATOM 0 HA GLU A 51 18.494 2.324 -9.897 1.00 0.00 H new ATOM 0 HB2 GLU A 51 18.653 3.977 -8.087 1.00 0.00 H new ATOM 0 HB3 GLU A 51 17.436 2.792 -7.656 1.00 0.00 H new ATOM 0 HG2 GLU A 51 18.595 2.906 -5.673 1.00 0.00 H new ATOM 0 HG3 GLU A 51 19.448 1.583 -6.444 1.00 0.00 H new TER 508 GLU A 51