USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= -3.08! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0.07) USER MOD Single : A 10 GLN : amide:sc= -0.0587 X(o=-0.059,f=-0.26) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.58 F(o=-2.2,f=-1.6) USER MOD Single : A 13 ASN : amide:sc= -0.0344 K(o=-0.034,f=-1.6!) USER MOD Single : A 15 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0165) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -8.294 -4.529 -1.357 1.00 1.00 N ATOM 16 CA PRO A 2 -8.733 -3.806 -0.160 1.00 1.00 C ATOM 17 C PRO A 2 -7.566 -3.191 0.602 1.00 1.00 C ATOM 18 O PRO A 2 -7.684 -2.101 1.157 1.00 1.00 O ATOM 19 CB PRO A 2 -9.413 -4.887 0.681 1.00 1.00 C ATOM 20 CG PRO A 2 -8.766 -6.160 0.255 1.00 1.00 C ATOM 21 CD PRO A 2 -8.426 -5.989 -1.200 1.00 1.00 C ATOM 0 HA PRO A 2 -9.386 -2.968 -0.406 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.271 -4.708 1.747 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.488 -4.910 0.502 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.870 -6.358 0.844 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.437 -7.006 0.401 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.501 -6.505 -1.459 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.207 -6.392 -1.844 1.00 1.00 H new ATOM 29 N CYS A 3 -6.437 -3.892 0.617 1.00 1.00 N ATOM 30 CA CYS A 3 -5.239 -3.410 1.302 1.00 1.00 C ATOM 31 C CYS A 3 -4.927 -1.977 0.893 1.00 1.00 C ATOM 32 O CYS A 3 -5.049 -1.036 1.691 1.00 1.00 O ATOM 33 CB CYS A 3 -4.053 -4.315 0.961 1.00 1.00 C ATOM 34 SG CYS A 3 -2.469 -3.803 1.703 1.00 1.00 S ATOM 0 H CYS A 3 -6.325 -4.798 0.162 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.419 -3.432 2.377 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.281 -5.329 1.288 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.938 -4.348 -0.122 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.536 -4.637 1.352 1.00 1.00 H new ATOM 39 N TYR A 4 -4.539 -1.813 -0.364 1.00 1.00 N ATOM 40 CA TYR A 4 -4.227 -0.501 -0.890 1.00 1.00 C ATOM 41 C TYR A 4 -5.361 0.458 -0.602 1.00 1.00 C ATOM 42 O TYR A 4 -5.151 1.518 -0.027 1.00 1.00 O ATOM 43 CB TYR A 4 -3.992 -0.569 -2.388 1.00 1.00 C ATOM 44 CG TYR A 4 -3.291 0.658 -2.923 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.211 1.210 -2.242 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.715 1.274 -4.092 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.576 2.343 -2.711 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.079 2.404 -4.569 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.013 2.935 -3.874 1.00 1.00 C ATOM 50 OH TYR A 4 -1.386 4.064 -4.347 1.00 1.00 O ATOM 0 H TYR A 4 -4.434 -2.575 -1.034 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.318 -0.145 -0.404 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.397 -1.452 -2.619 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.949 -0.687 -2.897 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.863 0.745 -1.331 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.553 0.865 -4.636 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.741 2.762 -2.168 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.416 2.870 -5.483 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.817 4.354 -5.178 1.00 1.00 H new ATOM 60 N GLU A 5 -6.562 0.065 -1.001 1.00 1.00 N ATOM 61 CA GLU A 5 -7.752 0.886 -0.781 1.00 1.00 C ATOM 62 C GLU A 5 -7.786 1.417 0.651 1.00 1.00 C ATOM 63 O GLU A 5 -8.040 2.602 0.883 1.00 1.00 O ATOM 64 CB GLU A 5 -9.018 0.073 -1.072 1.00 1.00 C ATOM 65 CG GLU A 5 -9.851 0.635 -2.214 1.00 1.00 C ATOM 66 CD GLU A 5 -11.336 0.620 -1.913 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.739 1.192 -0.879 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.097 0.036 -2.713 1.00 1.00 O ATOM 0 H GLU A 5 -6.742 -0.818 -1.480 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.712 1.736 -1.463 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.735 -0.952 -1.310 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.630 0.034 -0.171 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -9.536 1.658 -2.420 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.661 0.055 -3.117 1.00 1.00 H new ATOM 75 N VAL A 6 -7.507 0.535 1.607 1.00 1.00 N ATOM 76 CA VAL A 6 -7.489 0.920 3.012 1.00 1.00 C ATOM 77 C VAL A 6 -6.462 2.018 3.231 1.00 1.00 C ATOM 78 O VAL A 6 -6.736 3.018 3.892 1.00 1.00 O ATOM 79 CB VAL A 6 -7.166 -0.279 3.930 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.132 0.154 5.388 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.177 -1.398 3.724 1.00 1.00 C ATOM 0 H VAL A 6 -7.291 -0.447 1.434 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.484 1.283 3.269 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.179 -0.657 3.665 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.903 -0.706 6.018 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.366 0.917 5.523 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.103 0.561 5.669 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.933 -2.234 4.379 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.177 -1.033 3.959 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.146 -1.730 2.686 1.00 1.00 H new ATOM 91 N CYS A 7 -5.283 1.830 2.655 1.00 1.00 N ATOM 92 CA CYS A 7 -4.217 2.821 2.769 1.00 1.00 C ATOM 93 C CYS A 7 -4.615 4.103 2.053 1.00 1.00 C ATOM 94 O CYS A 7 -4.327 5.204 2.511 1.00 1.00 O ATOM 95 CB CYS A 7 -2.924 2.280 2.164 1.00 1.00 C ATOM 96 SG CYS A 7 -1.433 2.620 3.153 1.00 1.00 S ATOM 0 H CYS A 7 -5.039 1.006 2.106 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.055 3.034 3.826 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.021 1.202 2.033 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.793 2.711 1.171 1.00 1.00 H new ATOM 101 N LEU A 8 -5.280 3.937 0.920 1.00 1.00 N ATOM 102 CA LEU A 8 -5.730 5.063 0.114 1.00 1.00 C ATOM 103 C LEU A 8 -6.604 5.992 0.942 1.00 1.00 C ATOM 104 O LEU A 8 -6.447 7.211 0.899 1.00 1.00 O ATOM 105 CB LEU A 8 -6.505 4.561 -1.107 1.00 1.00 C ATOM 106 CG LEU A 8 -5.652 4.275 -2.344 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.531 3.865 -3.515 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.812 5.491 -2.705 1.00 1.00 C ATOM 0 H LEU A 8 -5.522 3.024 0.535 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.856 5.618 -0.226 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.035 3.649 -0.832 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.260 5.302 -1.369 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.979 3.449 -2.115 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.907 3.666 -4.386 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.088 2.965 -3.254 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.229 4.670 -3.745 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.212 5.269 -3.587 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.467 6.336 -2.915 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.155 5.739 -1.872 1.00 1.00 H new ATOM 120 N GLN A 9 -7.525 5.407 1.700 1.00 1.00 N ATOM 121 CA GLN A 9 -8.415 6.190 2.539 1.00 1.00 C ATOM 122 C GLN A 9 -7.746 6.543 3.865 1.00 1.00 C ATOM 123 O GLN A 9 -7.612 7.716 4.211 1.00 1.00 O ATOM 124 CB GLN A 9 -9.734 5.446 2.782 1.00 1.00 C ATOM 125 CG GLN A 9 -9.570 4.077 3.424 1.00 1.00 C ATOM 126 CD GLN A 9 -10.800 3.208 3.263 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.904 2.428 2.316 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.744 3.338 4.189 1.00 1.00 N ATOM 0 H GLN A 9 -7.672 4.399 1.749 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.639 7.118 2.013 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.372 6.059 3.419 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.252 5.329 1.830 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.712 3.572 2.980 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.353 4.201 4.485 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.617 3.997 4.958 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.595 2.779 4.131 1.00 1.00 H new ATOM 137 N GLN A 10 -7.322 5.521 4.600 1.00 1.00 N ATOM 138 CA GLN A 10 -6.660 5.717 5.887 1.00 1.00 C ATOM 139 C GLN A 10 -5.243 6.264 5.739 1.00 1.00 C ATOM 140 O GLN A 10 -4.489 6.318 6.710 1.00 1.00 O ATOM 141 CB GLN A 10 -6.636 4.409 6.680 1.00 1.00 C ATOM 142 CG GLN A 10 -8.017 3.835 6.949 1.00 1.00 C ATOM 143 CD GLN A 10 -8.356 3.795 8.427 1.00 1.00 C ATOM 144 OE1 GLN A 10 -8.026 4.714 9.175 1.00 1.00 O ATOM 145 NE2 GLN A 10 -9.018 2.726 8.853 1.00 1.00 N ATOM 0 H GLN A 10 -7.425 4.544 4.326 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.240 6.463 6.431 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.046 3.673 6.133 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.131 4.580 7.631 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.763 4.433 6.425 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.073 2.826 6.540 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.271 1.988 8.196 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.273 2.643 9.837 1.00 1.00 H new ATOM 154 N HIS A 11 -4.875 6.648 4.528 1.00 1.00 N ATOM 155 CA HIS A 11 -3.541 7.163 4.268 1.00 1.00 C ATOM 156 C HIS A 11 -3.428 7.716 2.847 1.00 1.00 C ATOM 157 O HIS A 11 -4.426 7.870 2.146 1.00 1.00 O ATOM 158 CB HIS A 11 -2.526 6.040 4.465 1.00 1.00 C ATOM 159 CG HIS A 11 -1.909 6.017 5.826 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.031 5.119 6.831 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -1.052 6.993 6.286 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.253 5.565 7.871 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -0.673 6.697 7.516 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.482 6.613 3.709 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.341 7.978 4.963 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.016 5.084 4.282 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.737 6.141 3.720 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.739 7.863 5.728 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.135 5.071 8.824 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.039 7.249 8.094 1.00 1.00 H new ATOM 172 N GLY A 12 -2.196 7.995 2.429 1.00 1.00 N ATOM 173 CA GLY A 12 -1.952 8.508 1.096 1.00 1.00 C ATOM 174 C GLY A 12 -0.666 7.952 0.512 1.00 1.00 C ATOM 175 O GLY A 12 0.183 8.703 0.030 1.00 1.00 O ATOM 0 H GLY A 12 -1.357 7.873 2.997 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.789 8.250 0.447 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.897 9.596 1.128 1.00 1.00 H new ATOM 179 N ASN A 13 -0.519 6.632 0.575 1.00 1.00 N ATOM 180 CA ASN A 13 0.677 5.965 0.071 1.00 1.00 C ATOM 181 C ASN A 13 0.441 5.333 -1.295 1.00 1.00 C ATOM 182 O ASN A 13 -0.672 5.348 -1.822 1.00 1.00 O ATOM 183 CB ASN A 13 1.121 4.879 1.049 1.00 1.00 C ATOM 184 CG ASN A 13 1.886 5.438 2.232 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.132 6.642 2.313 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.268 4.566 3.157 1.00 1.00 N ATOM 0 H ASN A 13 -1.216 6.001 0.971 1.00 1.00 H new ATOM 0 HA ASN A 13 1.453 6.724 -0.030 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.245 4.340 1.409 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.747 4.157 0.525 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.787 4.885 3.975 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.043 3.577 3.050 1.00 1.00 H new ATOM 193 N VAL A 14 1.506 4.765 -1.851 1.00 1.00 N ATOM 194 CA VAL A 14 1.444 4.106 -3.145 1.00 1.00 C ATOM 195 C VAL A 14 2.371 2.894 -3.170 1.00 1.00 C ATOM 196 O VAL A 14 1.955 1.789 -2.827 1.00 1.00 O ATOM 197 CB VAL A 14 1.800 5.076 -4.285 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.832 4.356 -5.626 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.822 6.242 -4.322 1.00 1.00 C ATOM 0 H VAL A 14 2.430 4.750 -1.418 1.00 1.00 H new ATOM 0 HA VAL A 14 0.419 3.769 -3.300 1.00 1.00 H new ATOM 0 HB VAL A 14 2.798 5.471 -4.093 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.086 5.065 -6.414 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.580 3.564 -5.596 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.853 3.923 -5.830 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.091 6.917 -5.135 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.188 5.865 -4.482 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.862 6.781 -3.375 1.00 1.00 H new ATOM 209 N LYS A 15 3.623 3.100 -3.562 1.00 1.00 N ATOM 210 CA LYS A 15 4.587 2.013 -3.609 1.00 1.00 C ATOM 211 C LYS A 15 4.948 1.563 -2.200 1.00 1.00 C ATOM 212 O LYS A 15 5.249 0.392 -1.969 1.00 1.00 O ATOM 213 CB LYS A 15 5.846 2.444 -4.364 1.00 1.00 C ATOM 214 CG LYS A 15 6.426 3.762 -3.880 1.00 1.00 C ATOM 215 CD LYS A 15 6.060 4.910 -4.810 1.00 1.00 C ATOM 216 CE LYS A 15 7.253 5.812 -5.080 1.00 1.00 C ATOM 217 NZ LYS A 15 7.765 6.446 -3.833 1.00 1.00 N ATOM 0 H LYS A 15 3.991 4.007 -3.850 1.00 1.00 H new ATOM 0 HA LYS A 15 4.134 1.175 -4.139 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.603 1.666 -4.265 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.612 2.528 -5.425 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.059 3.975 -2.876 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.511 3.680 -3.812 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.684 4.511 -5.752 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.254 5.495 -4.368 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.049 5.231 -5.545 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.968 6.588 -5.791 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.534 7.105 -4.069 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 6.995 6.966 -3.366 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.124 5.710 -3.192 1.00 1.00 H new ATOM 231 N GLU A 16 4.903 2.500 -1.258 1.00 1.00 N ATOM 232 CA GLU A 16 5.215 2.199 0.132 1.00 1.00 C ATOM 233 C GLU A 16 4.240 1.166 0.686 1.00 1.00 C ATOM 234 O GLU A 16 4.645 0.093 1.129 1.00 1.00 O ATOM 235 CB GLU A 16 5.165 3.473 0.977 1.00 1.00 C ATOM 236 CG GLU A 16 6.169 4.530 0.544 1.00 1.00 C ATOM 237 CD GLU A 16 7.236 4.786 1.589 1.00 1.00 C ATOM 238 OE1 GLU A 16 8.144 3.941 1.731 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.164 5.833 2.268 1.00 1.00 O ATOM 0 H GLU A 16 4.653 3.473 -1.433 1.00 1.00 H new ATOM 0 HA GLU A 16 6.223 1.787 0.176 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.161 3.894 0.925 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.349 3.215 2.020 1.00 1.00 H new ATOM 0 HG2 GLU A 16 6.644 4.215 -0.385 1.00 1.00 H new ATOM 0 HG3 GLU A 16 5.642 5.461 0.333 1.00 1.00 H new ATOM 246 N CYS A 17 2.952 1.497 0.653 1.00 1.00 N ATOM 247 CA CYS A 17 1.923 0.593 1.149 1.00 1.00 C ATOM 248 C CYS A 17 1.769 -0.613 0.232 1.00 1.00 C ATOM 249 O CYS A 17 1.679 -1.749 0.699 1.00 1.00 O ATOM 250 CB CYS A 17 0.584 1.315 1.283 1.00 1.00 C ATOM 251 SG CYS A 17 -0.272 0.983 2.860 1.00 1.00 S ATOM 0 H CYS A 17 2.599 2.382 0.289 1.00 1.00 H new ATOM 0 HA CYS A 17 2.236 0.246 2.134 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.749 2.388 1.188 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.064 1.017 0.458 1.00 1.00 H new ATOM 256 N GLU A 18 1.738 -0.366 -1.076 1.00 1.00 N ATOM 257 CA GLU A 18 1.597 -1.438 -2.043 1.00 1.00 C ATOM 258 C GLU A 18 2.673 -2.498 -1.831 1.00 1.00 C ATOM 259 O GLU A 18 2.376 -3.686 -1.707 1.00 1.00 O ATOM 260 CB GLU A 18 1.694 -0.873 -3.456 1.00 1.00 C ATOM 261 CG GLU A 18 0.420 -0.194 -3.931 1.00 1.00 C ATOM 262 CD GLU A 18 -0.324 -1.008 -4.971 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.840 -2.090 -4.620 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.389 -0.565 -6.136 1.00 1.00 O ATOM 0 H GLU A 18 1.809 0.566 -1.484 1.00 1.00 H new ATOM 0 HA GLU A 18 0.622 -1.905 -1.907 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.514 -0.156 -3.496 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.943 -1.680 -4.144 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.234 -0.019 -3.077 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.667 0.782 -4.348 1.00 1.00 H new ATOM 271 N GLU A 19 3.921 -2.051 -1.785 1.00 1.00 N ATOM 272 CA GLU A 19 5.051 -2.950 -1.583 1.00 1.00 C ATOM 273 C GLU A 19 5.075 -3.494 -0.157 1.00 1.00 C ATOM 274 O GLU A 19 5.355 -4.674 0.062 1.00 1.00 O ATOM 275 CB GLU A 19 6.365 -2.227 -1.887 1.00 1.00 C ATOM 276 CG GLU A 19 6.494 -1.782 -3.334 1.00 1.00 C ATOM 277 CD GLU A 19 7.670 -2.424 -4.043 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.510 -3.550 -4.557 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.753 -1.802 -4.080 1.00 1.00 O ATOM 0 H GLU A 19 4.177 -1.069 -1.885 1.00 1.00 H new ATOM 0 HA GLU A 19 4.937 -3.790 -2.268 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.448 -1.355 -1.239 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.198 -2.887 -1.643 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.576 -2.027 -3.868 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.603 -0.698 -3.368 1.00 1.00 H new ATOM 286 N ALA A 20 4.796 -2.626 0.811 1.00 1.00 N ATOM 287 CA ALA A 20 4.801 -3.018 2.216 1.00 1.00 C ATOM 288 C ALA A 20 3.626 -3.926 2.559 1.00 1.00 C ATOM 289 O ALA A 20 3.620 -4.575 3.605 1.00 1.00 O ATOM 290 CB ALA A 20 4.799 -1.788 3.109 1.00 1.00 C ATOM 0 H ALA A 20 4.564 -1.646 0.648 1.00 1.00 H new ATOM 0 HA ALA A 20 5.714 -3.586 2.393 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.803 -2.097 4.154 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.686 -1.189 2.905 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.907 -1.195 2.909 1.00 1.00 H new