USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 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 -44:sc= -5.75! USER MOD Single : A 9 GLN : amide:sc= -0.278 K(o=-0.28,f=-1.5!) USER MOD Single : A 10 GLN : amide:sc= -0.21 K(o=-0.21,f=-1.6!) USER MOD Single : A 11 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-1.1) USER MOD Single : A 13 ASN : amide:sc= -1.22 K(o=-1.2,f=-3.8!) USER MOD Single : A 15 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -7.729 -4.243 -2.371 1.00 1.00 N ATOM 16 CA PRO A 2 -8.386 -3.756 -1.154 1.00 1.00 C ATOM 17 C PRO A 2 -7.395 -3.147 -0.170 1.00 1.00 C ATOM 18 O PRO A 2 -7.712 -2.193 0.542 1.00 1.00 O ATOM 19 CB PRO A 2 -9.027 -5.015 -0.564 1.00 1.00 C ATOM 20 CG PRO A 2 -8.206 -6.140 -1.091 1.00 1.00 C ATOM 21 CD PRO A 2 -7.747 -5.716 -2.459 1.00 1.00 C ATOM 0 HA PRO A 2 -9.102 -2.962 -1.366 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.014 -4.992 0.526 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.069 -5.109 -0.869 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.356 -6.341 -0.439 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -8.791 -7.058 -1.143 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -6.761 -6.117 -2.694 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.427 -6.064 -3.237 1.00 1.00 H new ATOM 29 N CYS A 3 -6.191 -3.699 -0.141 1.00 1.00 N ATOM 30 CA CYS A 3 -5.152 -3.208 0.747 1.00 1.00 C ATOM 31 C CYS A 3 -4.862 -1.741 0.469 1.00 1.00 C ATOM 32 O CYS A 3 -4.878 -0.904 1.377 1.00 1.00 O ATOM 33 CB CYS A 3 -3.880 -4.029 0.559 1.00 1.00 C ATOM 34 SG CYS A 3 -2.684 -3.882 1.924 1.00 1.00 S ATOM 0 H CYS A 3 -5.911 -4.488 -0.724 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.499 -3.307 1.776 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.153 -5.078 0.442 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.396 -3.720 -0.367 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.643 -4.617 1.669 1.00 1.00 H new ATOM 39 N TYR A 4 -4.603 -1.432 -0.794 1.00 1.00 N ATOM 40 CA TYR A 4 -4.313 -0.067 -1.186 1.00 1.00 C ATOM 41 C TYR A 4 -5.435 0.863 -0.784 1.00 1.00 C ATOM 42 O TYR A 4 -5.214 1.821 -0.055 1.00 1.00 O ATOM 43 CB TYR A 4 -4.094 0.049 -2.683 1.00 1.00 C ATOM 44 CG TYR A 4 -3.460 1.367 -3.063 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.405 1.884 -2.318 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.929 2.109 -4.138 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.831 3.099 -2.638 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.361 3.326 -4.463 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.314 3.816 -3.710 1.00 1.00 C ATOM 50 OH TYR A 4 -1.755 5.031 -4.036 1.00 1.00 O ATOM 0 H TYR A 4 -4.589 -2.107 -1.559 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.397 0.220 -0.669 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.458 -0.770 -3.021 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.049 -0.056 -3.198 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.028 1.325 -1.474 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.750 1.730 -4.729 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -1.010 3.484 -2.052 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.735 3.892 -5.303 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.610 5.554 -3.220 1.00 1.00 H new ATOM 60 N GLU A 5 -6.640 0.581 -1.269 1.00 1.00 N ATOM 61 CA GLU A 5 -7.796 1.419 -0.948 1.00 1.00 C ATOM 62 C GLU A 5 -7.842 1.701 0.550 1.00 1.00 C ATOM 63 O GLU A 5 -8.056 2.839 0.973 1.00 1.00 O ATOM 64 CB GLU A 5 -9.102 0.775 -1.416 1.00 1.00 C ATOM 65 CG GLU A 5 -9.340 -0.609 -0.851 1.00 1.00 C ATOM 66 CD GLU A 5 -10.724 -1.139 -1.170 1.00 1.00 C ATOM 67 OE1 GLU A 5 -10.882 -1.785 -2.228 1.00 1.00 O ATOM 68 OE2 GLU A 5 -11.650 -0.908 -0.365 1.00 1.00 O ATOM 0 H GLU A 5 -6.843 -0.211 -1.879 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.686 2.363 -1.481 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.935 1.420 -1.135 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.097 0.717 -2.504 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.592 -1.294 -1.250 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.205 -0.584 0.230 1.00 1.00 H new ATOM 75 N VAL A 6 -7.597 0.666 1.352 1.00 1.00 N ATOM 76 CA VAL A 6 -7.570 0.833 2.800 1.00 1.00 C ATOM 77 C VAL A 6 -6.504 1.859 3.160 1.00 1.00 C ATOM 78 O VAL A 6 -6.701 2.711 4.025 1.00 1.00 O ATOM 79 CB VAL A 6 -7.274 -0.495 3.526 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.267 -0.296 5.036 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.286 -1.559 3.126 1.00 1.00 C ATOM 0 H VAL A 6 -7.417 -0.284 1.027 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.554 1.173 3.122 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.283 -0.835 3.226 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.056 -1.246 5.527 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.499 0.429 5.304 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.241 0.071 5.359 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -8.062 -2.489 3.648 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.289 -1.226 3.393 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.233 -1.725 2.050 1.00 1.00 H new ATOM 91 N CYS A 7 -5.380 1.776 2.453 1.00 1.00 N ATOM 92 CA CYS A 7 -4.269 2.700 2.647 1.00 1.00 C ATOM 93 C CYS A 7 -4.635 4.085 2.119 1.00 1.00 C ATOM 94 O CYS A 7 -4.190 5.104 2.647 1.00 1.00 O ATOM 95 CB CYS A 7 -3.030 2.181 1.909 1.00 1.00 C ATOM 96 SG CYS A 7 -1.557 1.963 2.958 1.00 1.00 S ATOM 0 H CYS A 7 -5.215 1.071 1.735 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.054 2.772 3.713 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -3.274 1.225 1.445 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.787 2.874 1.103 1.00 1.00 H new ATOM 101 N LEU A 8 -5.449 4.110 1.068 1.00 1.00 N ATOM 102 CA LEU A 8 -5.881 5.359 0.459 1.00 1.00 C ATOM 103 C LEU A 8 -6.701 6.172 1.447 1.00 1.00 C ATOM 104 O LEU A 8 -6.543 7.387 1.553 1.00 1.00 O ATOM 105 CB LEU A 8 -6.703 5.077 -0.800 1.00 1.00 C ATOM 106 CG LEU A 8 -5.881 4.842 -2.070 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.776 4.368 -3.205 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.140 6.109 -2.466 1.00 1.00 C ATOM 0 H LEU A 8 -5.823 3.274 0.620 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.998 5.934 0.181 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -7.325 4.200 -0.621 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.377 5.916 -0.971 1.00 1.00 H new ATOM 0 HG LEU A 8 -5.146 4.064 -1.866 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -6.174 4.206 -4.099 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -7.261 3.434 -2.920 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -7.535 5.123 -3.410 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.561 5.924 -3.371 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.858 6.908 -2.652 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.469 6.405 -1.660 1.00 1.00 H new ATOM 120 N GLN A 9 -7.575 5.489 2.179 1.00 1.00 N ATOM 121 CA GLN A 9 -8.408 6.151 3.167 1.00 1.00 C ATOM 122 C GLN A 9 -7.660 6.293 4.489 1.00 1.00 C ATOM 123 O GLN A 9 -7.502 7.397 5.009 1.00 1.00 O ATOM 124 CB GLN A 9 -9.724 5.390 3.370 1.00 1.00 C ATOM 125 CG GLN A 9 -9.547 3.948 3.816 1.00 1.00 C ATOM 126 CD GLN A 9 -10.813 3.129 3.656 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.797 3.592 3.079 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.793 1.903 4.168 1.00 1.00 N ATOM 0 H GLN A 9 -7.722 4.482 2.105 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.647 7.148 2.797 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.325 5.917 4.111 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.286 5.403 2.436 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.746 3.488 3.237 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.237 3.930 4.861 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.955 1.560 4.638 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.615 1.305 4.091 1.00 1.00 H new ATOM 137 N GLN A 10 -7.191 5.169 5.019 1.00 1.00 N ATOM 138 CA GLN A 10 -6.446 5.162 6.275 1.00 1.00 C ATOM 139 C GLN A 10 -5.044 5.746 6.123 1.00 1.00 C ATOM 140 O GLN A 10 -4.238 5.694 7.051 1.00 1.00 O ATOM 141 CB GLN A 10 -6.366 3.743 6.843 1.00 1.00 C ATOM 142 CG GLN A 10 -7.714 3.177 7.253 1.00 1.00 C ATOM 143 CD GLN A 10 -7.615 2.233 8.435 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.753 2.391 9.300 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.499 1.243 8.478 1.00 1.00 N ATOM 0 H GLN A 10 -7.313 4.248 4.598 1.00 1.00 H new ATOM 0 HA GLN A 10 -6.991 5.800 6.971 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.917 3.087 6.097 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.703 3.743 7.708 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.387 3.997 7.503 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.155 2.649 6.407 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.196 1.150 7.740 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.481 0.576 9.249 1.00 1.00 H new ATOM 154 N HIS A 11 -4.752 6.284 4.951 1.00 1.00 N ATOM 155 CA HIS A 11 -3.444 6.858 4.680 1.00 1.00 C ATOM 156 C HIS A 11 -3.447 7.631 3.363 1.00 1.00 C ATOM 157 O HIS A 11 -4.499 7.864 2.770 1.00 1.00 O ATOM 158 CB HIS A 11 -2.404 5.740 4.623 1.00 1.00 C ATOM 159 CG HIS A 11 -1.689 5.518 5.917 1.00 1.00 C ATOM 160 ND1 HIS A 11 -0.800 6.424 6.456 1.00 1.00 N ATOM 161 CD2 HIS A 11 -1.737 4.478 6.781 1.00 1.00 C ATOM 162 CE1 HIS A 11 -0.333 5.950 7.597 1.00 1.00 C ATOM 163 NE2 HIS A 11 -0.887 4.771 7.817 1.00 1.00 N ATOM 0 H HIS A 11 -5.405 6.336 4.169 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.196 7.554 5.481 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.895 4.813 4.326 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.673 5.975 3.850 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -2.333 3.584 6.675 1.00 1.00 H new ATOM 0 HE1 HIS A 11 0.381 6.443 8.241 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.711 4.175 8.626 1.00 1.00 H new ATOM 172 N GLY A 12 -2.260 8.019 2.908 1.00 1.00 N ATOM 173 CA GLY A 12 -2.138 8.751 1.661 1.00 1.00 C ATOM 174 C GLY A 12 -0.826 8.457 0.960 1.00 1.00 C ATOM 175 O GLY A 12 0.123 9.235 1.057 1.00 1.00 O ATOM 0 H GLY A 12 -1.376 7.838 3.384 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.967 8.490 1.004 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.213 9.820 1.859 1.00 1.00 H new ATOM 179 N ASN A 13 -0.766 7.323 0.268 1.00 1.00 N ATOM 180 CA ASN A 13 0.448 6.918 -0.433 1.00 1.00 C ATOM 181 C ASN A 13 0.136 6.020 -1.619 1.00 1.00 C ATOM 182 O ASN A 13 -1.018 5.693 -1.883 1.00 1.00 O ATOM 183 CB ASN A 13 1.365 6.164 0.517 1.00 1.00 C ATOM 184 CG ASN A 13 2.180 7.085 1.402 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.385 8.255 1.081 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.654 6.557 2.523 1.00 1.00 N ATOM 0 H ASN A 13 -1.543 6.669 0.178 1.00 1.00 H new ATOM 0 HA ASN A 13 0.934 7.823 -0.797 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.767 5.502 1.143 1.00 1.00 H new ATOM 0 HB3 ASN A 13 2.040 5.533 -0.061 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.213 7.126 3.158 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.459 5.582 2.750 1.00 1.00 H new ATOM 193 N VAL A 14 1.194 5.605 -2.310 1.00 1.00 N ATOM 194 CA VAL A 14 1.080 4.719 -3.453 1.00 1.00 C ATOM 195 C VAL A 14 2.101 3.598 -3.341 1.00 1.00 C ATOM 196 O VAL A 14 1.785 2.505 -2.871 1.00 1.00 O ATOM 197 CB VAL A 14 1.262 5.472 -4.784 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.105 4.525 -5.964 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.280 6.631 -4.883 1.00 1.00 C ATOM 0 H VAL A 14 2.152 5.876 -2.089 1.00 1.00 H new ATOM 0 HA VAL A 14 0.074 4.299 -3.450 1.00 1.00 H new ATOM 0 HB VAL A 14 2.272 5.880 -4.811 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.237 5.078 -6.894 1.00 1.00 H new ATOM 0 HG12 VAL A 14 1.855 3.737 -5.900 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.110 4.081 -5.944 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.425 7.150 -5.830 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.740 6.249 -4.830 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.451 7.324 -4.059 1.00 1.00 H new ATOM 209 N LYS A 15 3.333 3.877 -3.746 1.00 1.00 N ATOM 210 CA LYS A 15 4.398 2.899 -3.662 1.00 1.00 C ATOM 211 C LYS A 15 4.580 2.443 -2.222 1.00 1.00 C ATOM 212 O LYS A 15 4.367 1.280 -1.887 1.00 1.00 O ATOM 213 CB LYS A 15 5.706 3.509 -4.187 1.00 1.00 C ATOM 214 CG LYS A 15 6.663 2.495 -4.789 1.00 1.00 C ATOM 215 CD LYS A 15 5.907 1.332 -5.382 1.00 1.00 C ATOM 216 CE LYS A 15 6.763 0.518 -6.340 1.00 1.00 C ATOM 217 NZ LYS A 15 6.935 -0.887 -5.877 1.00 1.00 N ATOM 0 H LYS A 15 3.615 4.776 -4.136 1.00 1.00 H new ATOM 0 HA LYS A 15 4.134 2.036 -4.273 1.00 1.00 H new ATOM 0 HB2 LYS A 15 5.468 4.260 -4.940 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.208 4.026 -3.369 1.00 1.00 H new ATOM 0 HG2 LYS A 15 7.268 2.972 -5.560 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.349 2.136 -4.022 1.00 1.00 H new ATOM 0 HD2 LYS A 15 5.549 0.687 -4.580 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.028 1.703 -5.909 1.00 1.00 H new ATOM 0 HE2 LYS A 15 6.304 0.520 -7.328 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.741 0.989 -6.442 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 7.183 -1.491 -6.686 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.695 -0.928 -5.168 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 6.047 -1.224 -5.453 1.00 1.00 H new ATOM 231 N GLU A 16 4.974 3.386 -1.383 1.00 1.00 N ATOM 232 CA GLU A 16 5.198 3.127 0.035 1.00 1.00 C ATOM 233 C GLU A 16 4.054 2.318 0.650 1.00 1.00 C ATOM 234 O GLU A 16 4.287 1.282 1.271 1.00 1.00 O ATOM 235 CB GLU A 16 5.363 4.446 0.792 1.00 1.00 C ATOM 236 CG GLU A 16 6.756 5.043 0.674 1.00 1.00 C ATOM 237 CD GLU A 16 7.076 5.999 1.806 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.030 5.571 2.978 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.375 7.177 1.521 1.00 1.00 O ATOM 0 H GLU A 16 5.148 4.352 -1.662 1.00 1.00 H new ATOM 0 HA GLU A 16 6.111 2.539 0.122 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.635 5.165 0.416 1.00 1.00 H new ATOM 0 HB3 GLU A 16 5.135 4.282 1.845 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.492 4.239 0.662 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.843 5.569 -0.277 1.00 1.00 H new ATOM 246 N CYS A 17 2.819 2.795 0.488 1.00 1.00 N ATOM 247 CA CYS A 17 1.666 2.108 1.044 1.00 1.00 C ATOM 248 C CYS A 17 1.467 0.742 0.390 1.00 1.00 C ATOM 249 O CYS A 17 1.121 -0.230 1.063 1.00 1.00 O ATOM 250 CB CYS A 17 0.419 2.968 0.862 1.00 1.00 C ATOM 251 SG CYS A 17 -0.353 3.509 2.425 1.00 1.00 S ATOM 0 H CYS A 17 2.598 3.650 -0.022 1.00 1.00 H new ATOM 0 HA CYS A 17 1.842 1.945 2.107 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.681 3.849 0.276 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.314 2.407 0.283 1.00 1.00 H new ATOM 256 N GLU A 18 1.688 0.669 -0.920 1.00 1.00 N ATOM 257 CA GLU A 18 1.533 -0.581 -1.645 1.00 1.00 C ATOM 258 C GLU A 18 2.511 -1.626 -1.128 1.00 1.00 C ATOM 259 O GLU A 18 2.113 -2.690 -0.653 1.00 1.00 O ATOM 260 CB GLU A 18 1.762 -0.346 -3.136 1.00 1.00 C ATOM 261 CG GLU A 18 0.500 0.026 -3.893 1.00 1.00 C ATOM 262 CD GLU A 18 0.250 -0.866 -5.093 1.00 1.00 C ATOM 263 OE1 GLU A 18 0.096 -2.091 -4.901 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.209 -0.341 -6.227 1.00 1.00 O ATOM 0 H GLU A 18 1.974 1.460 -1.496 1.00 1.00 H new ATOM 0 HA GLU A 18 0.519 -0.950 -1.489 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.498 0.448 -3.261 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.187 -1.248 -3.576 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.354 -0.033 -3.218 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.573 1.062 -4.225 1.00 1.00 H new ATOM 271 N GLU A 19 3.794 -1.309 -1.224 1.00 1.00 N ATOM 272 CA GLU A 19 4.845 -2.210 -0.768 1.00 1.00 C ATOM 273 C GLU A 19 4.734 -2.461 0.733 1.00 1.00 C ATOM 274 O GLU A 19 5.133 -3.516 1.224 1.00 1.00 O ATOM 275 CB GLU A 19 6.221 -1.629 -1.099 1.00 1.00 C ATOM 276 CG GLU A 19 6.593 -1.742 -2.569 1.00 1.00 C ATOM 277 CD GLU A 19 8.048 -2.111 -2.775 1.00 1.00 C ATOM 278 OE1 GLU A 19 8.887 -1.189 -2.862 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.349 -3.321 -2.849 1.00 1.00 O ATOM 0 H GLU A 19 4.134 -0.431 -1.615 1.00 1.00 H new ATOM 0 HA GLU A 19 4.725 -3.161 -1.287 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.242 -0.579 -0.807 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.975 -2.141 -0.502 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.961 -2.493 -3.043 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.389 -0.793 -3.066 1.00 1.00 H new ATOM 286 N ALA A 20 4.194 -1.484 1.456 1.00 1.00 N ATOM 287 CA ALA A 20 4.035 -1.605 2.901 1.00 1.00 C ATOM 288 C ALA A 20 2.722 -2.289 3.268 1.00 1.00 C ATOM 289 O ALA A 20 2.364 -2.363 4.442 1.00 1.00 O ATOM 290 CB ALA A 20 4.117 -0.234 3.555 1.00 1.00 C ATOM 0 H ALA A 20 3.860 -0.603 1.066 1.00 1.00 H new ATOM 0 HA ALA A 20 4.848 -2.229 3.274 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.997 -0.338 4.633 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.087 0.215 3.339 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.326 0.405 3.162 1.00 1.00 H new