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 -38:sc= -2.7! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0.048) USER MOD Single : A 10 GLN : amide:sc= -0.0273 X(o=-0.027,f=-0.41) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.56 F(o=-2.2,f=-1.6) USER MOD Single : A 13 ASN : amide:sc= -0.0815 K(o=-0.081,f=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0064) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 -7.955 -4.325 -1.756 1.00 1.00 N ATOM 16 CA PRO A 2 -8.479 -3.650 -0.566 1.00 1.00 C ATOM 17 C PRO A 2 -7.372 -3.052 0.292 1.00 1.00 C ATOM 18 O PRO A 2 -7.535 -1.982 0.874 1.00 1.00 O ATOM 19 CB PRO A 2 -9.203 -4.765 0.191 1.00 1.00 C ATOM 20 CG PRO A 2 -8.536 -6.021 -0.255 1.00 1.00 C ATOM 21 CD PRO A 2 -8.132 -5.788 -1.686 1.00 1.00 C ATOM 0 HA PRO A 2 -9.123 -2.810 -0.825 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.116 -4.632 1.269 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.267 -4.777 -0.044 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.667 -6.243 0.365 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.212 -6.872 -0.174 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.212 -6.317 -1.935 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -8.897 -6.134 -2.381 1.00 1.00 H new ATOM 29 N CYS A 3 -6.240 -3.744 0.360 1.00 1.00 N ATOM 30 CA CYS A 3 -5.096 -3.277 1.140 1.00 1.00 C ATOM 31 C CYS A 3 -4.784 -1.823 0.816 1.00 1.00 C ATOM 32 O CYS A 3 -4.963 -0.922 1.649 1.00 1.00 O ATOM 33 CB CYS A 3 -3.874 -4.145 0.840 1.00 1.00 C ATOM 34 SG CYS A 3 -2.367 -3.671 1.748 1.00 1.00 S ATOM 0 H CYS A 3 -6.088 -4.633 -0.117 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.345 -3.353 2.199 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.114 -5.182 1.076 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.667 -4.101 -0.229 1.00 1.00 H new ATOM 0 HG CYS A 3 -1.395 -4.470 1.422 1.00 1.00 H new ATOM 39 N TYR A 4 -4.332 -1.594 -0.409 1.00 1.00 N ATOM 40 CA TYR A 4 -4.011 -0.253 -0.853 1.00 1.00 C ATOM 41 C TYR A 4 -5.170 0.679 -0.570 1.00 1.00 C ATOM 42 O TYR A 4 -5.009 1.694 0.093 1.00 1.00 O ATOM 43 CB TYR A 4 -3.705 -0.237 -2.340 1.00 1.00 C ATOM 44 CG TYR A 4 -3.022 1.039 -2.778 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.008 1.597 -2.009 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.403 1.695 -3.940 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.392 2.772 -2.386 1.00 1.00 C ATOM 48 CE2 TYR A 4 -2.786 2.869 -4.326 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.783 3.404 -3.545 1.00 1.00 C ATOM 50 OH TYR A 4 -1.174 4.578 -3.925 1.00 1.00 O ATOM 0 H TYR A 4 -4.181 -2.321 -1.109 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.129 0.083 -0.308 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.070 -1.088 -2.586 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.632 -0.359 -2.900 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -1.697 1.102 -1.101 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.192 1.282 -4.551 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.607 3.194 -1.776 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.088 3.366 -5.236 1.00 1.00 H new ATOM 0 HH TYR A 4 -0.992 5.124 -3.132 1.00 1.00 H new ATOM 60 N GLU A 5 -6.342 0.310 -1.073 1.00 1.00 N ATOM 61 CA GLU A 5 -7.552 1.106 -0.872 1.00 1.00 C ATOM 62 C GLU A 5 -7.667 1.561 0.580 1.00 1.00 C ATOM 63 O GLU A 5 -7.943 2.732 0.859 1.00 1.00 O ATOM 64 CB GLU A 5 -8.791 0.300 -1.266 1.00 1.00 C ATOM 65 CG GLU A 5 -9.195 0.477 -2.722 1.00 1.00 C ATOM 66 CD GLU A 5 -10.550 1.136 -2.877 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.557 0.532 -2.448 1.00 1.00 O ATOM 68 OE2 GLU A 5 -10.607 2.255 -3.428 1.00 1.00 O ATOM 0 H GLU A 5 -6.483 -0.537 -1.624 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.486 1.989 -1.508 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.602 -0.757 -1.076 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.624 0.595 -0.628 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.443 1.078 -3.233 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.211 -0.497 -3.211 1.00 1.00 H new ATOM 75 N VAL A 6 -7.432 0.633 1.502 1.00 1.00 N ATOM 76 CA VAL A 6 -7.490 0.944 2.923 1.00 1.00 C ATOM 77 C VAL A 6 -6.491 2.040 3.251 1.00 1.00 C ATOM 78 O VAL A 6 -6.811 3.003 3.944 1.00 1.00 O ATOM 79 CB VAL A 6 -7.197 -0.295 3.792 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.268 0.054 5.272 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.161 -1.424 3.458 1.00 1.00 C ATOM 0 H VAL A 6 -7.200 -0.337 1.290 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.502 1.281 3.147 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.185 -0.634 3.572 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.058 -0.835 5.866 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.532 0.825 5.500 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.265 0.423 5.511 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.938 -2.289 4.082 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.184 -1.096 3.644 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.053 -1.696 2.408 1.00 1.00 H new ATOM 91 N CYS A 7 -5.283 1.892 2.726 1.00 1.00 N ATOM 92 CA CYS A 7 -4.237 2.886 2.942 1.00 1.00 C ATOM 93 C CYS A 7 -4.616 4.200 2.275 1.00 1.00 C ATOM 94 O CYS A 7 -4.376 5.278 2.811 1.00 1.00 O ATOM 95 CB CYS A 7 -2.909 2.393 2.370 1.00 1.00 C ATOM 96 SG CYS A 7 -1.468 2.718 3.438 1.00 1.00 S ATOM 0 H CYS A 7 -5.002 1.098 2.150 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.129 3.043 4.015 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.980 1.320 2.191 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.744 2.868 1.403 1.00 1.00 H new ATOM 101 N LEU A 8 -5.211 4.089 1.098 1.00 1.00 N ATOM 102 CA LEU A 8 -5.639 5.251 0.335 1.00 1.00 C ATOM 103 C LEU A 8 -6.555 6.130 1.174 1.00 1.00 C ATOM 104 O LEU A 8 -6.400 7.350 1.211 1.00 1.00 O ATOM 105 CB LEU A 8 -6.355 4.811 -0.943 1.00 1.00 C ATOM 106 CG LEU A 8 -5.447 4.609 -2.158 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.270 4.249 -3.385 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.616 5.856 -2.416 1.00 1.00 C ATOM 0 H LEU A 8 -5.410 3.196 0.647 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.757 5.830 0.062 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.882 3.878 -0.743 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.110 5.556 -1.193 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.768 3.783 -1.947 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.608 4.109 -4.239 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.819 3.326 -3.197 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.974 5.053 -3.600 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.976 5.694 -3.284 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.278 6.701 -2.606 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -3.998 6.068 -1.544 1.00 1.00 H new ATOM 120 N GLN A 9 -7.508 5.500 1.853 1.00 1.00 N ATOM 121 CA GLN A 9 -8.436 6.232 2.694 1.00 1.00 C ATOM 122 C GLN A 9 -7.824 6.519 4.063 1.00 1.00 C ATOM 123 O GLN A 9 -7.702 7.675 4.467 1.00 1.00 O ATOM 124 CB GLN A 9 -9.761 5.471 2.844 1.00 1.00 C ATOM 125 CG GLN A 9 -9.612 4.064 3.404 1.00 1.00 C ATOM 126 CD GLN A 9 -10.818 3.192 3.115 1.00 1.00 C ATOM 127 OE1 GLN A 9 -10.910 2.567 2.059 1.00 1.00 O ATOM 128 NE2 GLN A 9 -11.754 3.148 4.058 1.00 1.00 N ATOM 0 H GLN A 9 -7.654 4.491 1.835 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.644 7.185 2.208 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.423 6.041 3.496 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.246 5.413 1.870 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.722 3.600 2.979 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.458 4.120 4.482 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.636 3.683 4.919 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -12.590 2.580 3.921 1.00 1.00 H new ATOM 137 N GLN A 10 -7.436 5.462 4.768 1.00 1.00 N ATOM 138 CA GLN A 10 -6.829 5.595 6.091 1.00 1.00 C ATOM 139 C GLN A 10 -5.404 6.142 6.030 1.00 1.00 C ATOM 140 O GLN A 10 -4.683 6.116 7.028 1.00 1.00 O ATOM 141 CB GLN A 10 -6.843 4.251 6.821 1.00 1.00 C ATOM 142 CG GLN A 10 -8.234 3.795 7.228 1.00 1.00 C ATOM 143 CD GLN A 10 -8.208 2.789 8.362 1.00 1.00 C ATOM 144 OE1 GLN A 10 -7.519 2.983 9.363 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.960 1.706 8.208 1.00 1.00 N ATOM 0 H GLN A 10 -7.531 4.499 4.445 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.430 6.318 6.644 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.395 3.493 6.178 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.218 4.324 7.711 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.823 4.661 7.529 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -8.734 3.353 6.366 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.515 1.587 7.361 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.982 0.993 8.937 1.00 1.00 H new ATOM 154 N HIS A 11 -4.993 6.610 4.864 1.00 1.00 N ATOM 155 CA HIS A 11 -3.646 7.129 4.689 1.00 1.00 C ATOM 156 C HIS A 11 -3.471 7.762 3.309 1.00 1.00 C ATOM 157 O HIS A 11 -4.440 7.971 2.580 1.00 1.00 O ATOM 158 CB HIS A 11 -2.646 5.989 4.863 1.00 1.00 C ATOM 159 CG HIS A 11 -2.065 5.900 6.238 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.213 4.956 7.195 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -1.219 6.852 6.767 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -1.462 5.350 8.275 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -0.873 6.497 7.991 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.572 6.642 4.025 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.470 7.901 5.438 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.139 5.046 4.625 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.836 6.115 4.144 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.891 7.747 6.260 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.368 4.810 9.205 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.255 7.020 8.612 1.00 1.00 H new ATOM 172 N GLY A 12 -2.222 8.048 2.956 1.00 1.00 N ATOM 173 CA GLY A 12 -1.921 8.634 1.663 1.00 1.00 C ATOM 174 C GLY A 12 -0.601 8.128 1.114 1.00 1.00 C ATOM 175 O GLY A 12 0.288 8.916 0.787 1.00 1.00 O ATOM 0 H GLY A 12 -1.408 7.883 3.547 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.721 8.399 0.961 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -1.885 9.720 1.754 1.00 1.00 H new ATOM 179 N ASN A 13 -0.467 6.807 1.032 1.00 1.00 N ATOM 180 CA ASN A 13 0.758 6.186 0.538 1.00 1.00 C ATOM 181 C ASN A 13 0.562 5.567 -0.840 1.00 1.00 C ATOM 182 O ASN A 13 -0.551 5.514 -1.362 1.00 1.00 O ATOM 183 CB ASN A 13 1.224 5.105 1.509 1.00 1.00 C ATOM 184 CG ASN A 13 1.954 5.675 2.709 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.354 6.840 2.709 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.133 4.857 3.740 1.00 1.00 N ATOM 0 H ASN A 13 -1.194 6.145 1.302 1.00 1.00 H new ATOM 0 HA ASN A 13 1.511 6.970 0.458 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.362 4.533 1.851 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.880 4.410 0.985 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.618 5.187 4.574 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.785 3.899 3.697 1.00 1.00 H new ATOM 193 N VAL A 14 1.661 5.085 -1.411 1.00 1.00 N ATOM 194 CA VAL A 14 1.636 4.449 -2.717 1.00 1.00 C ATOM 195 C VAL A 14 2.572 3.244 -2.741 1.00 1.00 C ATOM 196 O VAL A 14 2.158 2.133 -2.416 1.00 1.00 O ATOM 197 CB VAL A 14 2.013 5.442 -3.830 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.971 4.772 -5.197 1.00 1.00 C ATOM 199 CG2 VAL A 14 1.096 6.657 -3.797 1.00 1.00 C ATOM 0 H VAL A 14 2.586 5.125 -0.983 1.00 1.00 H new ATOM 0 HA VAL A 14 0.618 4.108 -2.903 1.00 1.00 H new ATOM 0 HB VAL A 14 3.035 5.778 -3.652 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.242 5.496 -5.966 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.676 3.941 -5.217 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.965 4.399 -5.388 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.378 7.348 -4.592 1.00 1.00 H new ATOM 0 HG22 VAL A 14 0.064 6.338 -3.943 1.00 1.00 H new ATOM 0 HG23 VAL A 14 1.188 7.156 -2.832 1.00 1.00 H new ATOM 209 N LYS A 15 3.831 3.460 -3.105 1.00 1.00 N ATOM 210 CA LYS A 15 4.800 2.377 -3.144 1.00 1.00 C ATOM 211 C LYS A 15 5.101 1.890 -1.735 1.00 1.00 C ATOM 212 O LYS A 15 5.390 0.713 -1.521 1.00 1.00 O ATOM 213 CB LYS A 15 6.089 2.833 -3.830 1.00 1.00 C ATOM 214 CG LYS A 15 6.018 2.787 -5.349 1.00 1.00 C ATOM 215 CD LYS A 15 4.850 3.602 -5.877 1.00 1.00 C ATOM 216 CE LYS A 15 4.919 3.762 -7.387 1.00 1.00 C ATOM 217 NZ LYS A 15 4.760 2.460 -8.091 1.00 1.00 N ATOM 0 H LYS A 15 4.201 4.371 -3.376 1.00 1.00 H new ATOM 0 HA LYS A 15 4.374 1.554 -3.719 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.318 3.851 -3.516 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.913 2.203 -3.494 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.949 3.168 -5.769 1.00 1.00 H new ATOM 0 HG3 LYS A 15 5.920 1.753 -5.678 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.913 3.116 -5.604 1.00 1.00 H new ATOM 0 HD3 LYS A 15 4.848 4.585 -5.406 1.00 1.00 H new ATOM 0 HE2 LYS A 15 4.140 4.450 -7.715 1.00 1.00 H new ATOM 0 HE3 LYS A 15 5.875 4.209 -7.661 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 4.779 2.617 -9.119 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 5.538 1.823 -7.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.852 2.029 -7.823 1.00 1.00 H new ATOM 231 N GLU A 16 5.023 2.804 -0.772 1.00 1.00 N ATOM 232 CA GLU A 16 5.278 2.468 0.621 1.00 1.00 C ATOM 233 C GLU A 16 4.298 1.405 1.103 1.00 1.00 C ATOM 234 O GLU A 16 4.701 0.318 1.518 1.00 1.00 O ATOM 235 CB GLU A 16 5.170 3.716 1.499 1.00 1.00 C ATOM 236 CG GLU A 16 6.475 4.484 1.628 1.00 1.00 C ATOM 237 CD GLU A 16 7.034 4.457 3.037 1.00 1.00 C ATOM 238 OE1 GLU A 16 7.110 3.357 3.625 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.396 5.535 3.553 1.00 1.00 O ATOM 0 H GLU A 16 4.785 3.783 -0.933 1.00 1.00 H new ATOM 0 HA GLU A 16 6.290 2.070 0.697 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.409 4.377 1.085 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.831 3.423 2.493 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.209 4.062 0.942 1.00 1.00 H new ATOM 0 HG3 GLU A 16 6.314 5.519 1.325 1.00 1.00 H new ATOM 246 N CYS A 17 3.009 1.725 1.044 1.00 1.00 N ATOM 247 CA CYS A 17 1.974 0.791 1.474 1.00 1.00 C ATOM 248 C CYS A 17 1.857 -0.382 0.512 1.00 1.00 C ATOM 249 O CYS A 17 1.747 -1.532 0.935 1.00 1.00 O ATOM 250 CB CYS A 17 0.625 1.498 1.595 1.00 1.00 C ATOM 251 SG CYS A 17 -0.269 1.111 3.137 1.00 1.00 S ATOM 0 H CYS A 17 2.657 2.620 0.704 1.00 1.00 H new ATOM 0 HA CYS A 17 2.263 0.408 2.453 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.783 2.575 1.537 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.002 1.221 0.745 1.00 1.00 H new ATOM 256 N GLU A 18 1.882 -0.090 -0.787 1.00 1.00 N ATOM 257 CA GLU A 18 1.778 -1.130 -1.794 1.00 1.00 C ATOM 258 C GLU A 18 2.851 -2.190 -1.581 1.00 1.00 C ATOM 259 O GLU A 18 2.556 -3.382 -1.491 1.00 1.00 O ATOM 260 CB GLU A 18 1.916 -0.516 -3.184 1.00 1.00 C ATOM 261 CG GLU A 18 0.648 0.152 -3.688 1.00 1.00 C ATOM 262 CD GLU A 18 0.045 -0.563 -4.881 1.00 1.00 C ATOM 263 OE1 GLU A 18 -0.647 -1.583 -4.677 1.00 1.00 O ATOM 264 OE2 GLU A 18 0.262 -0.101 -6.022 1.00 1.00 O ATOM 0 H GLU A 18 1.973 0.855 -1.160 1.00 1.00 H new ATOM 0 HA GLU A 18 0.802 -1.607 -1.707 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.721 0.219 -3.168 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.209 -1.295 -3.888 1.00 1.00 H new ATOM 0 HG2 GLU A 18 -0.085 0.187 -2.882 1.00 1.00 H new ATOM 0 HG3 GLU A 18 0.870 1.184 -3.962 1.00 1.00 H new ATOM 271 N GLU A 19 4.096 -1.742 -1.502 1.00 1.00 N ATOM 272 CA GLU A 19 5.225 -2.643 -1.295 1.00 1.00 C ATOM 273 C GLU A 19 5.224 -3.219 0.120 1.00 1.00 C ATOM 274 O GLU A 19 5.603 -4.372 0.329 1.00 1.00 O ATOM 275 CB GLU A 19 6.544 -1.914 -1.559 1.00 1.00 C ATOM 276 CG GLU A 19 6.712 -1.461 -3.000 1.00 1.00 C ATOM 277 CD GLU A 19 8.070 -1.819 -3.571 1.00 1.00 C ATOM 278 OE1 GLU A 19 9.048 -1.104 -3.268 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.156 -2.813 -4.322 1.00 1.00 O ATOM 0 H GLU A 19 4.352 -0.758 -1.578 1.00 1.00 H new ATOM 0 HA GLU A 19 5.124 -3.469 -2.000 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.606 -1.045 -0.904 1.00 1.00 H new ATOM 0 HB3 GLU A 19 7.372 -2.572 -1.295 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.933 -1.916 -3.613 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.572 -0.381 -3.056 1.00 1.00 H new ATOM 286 N ALA A 20 4.812 -2.406 1.090 1.00 1.00 N ATOM 287 CA ALA A 20 4.781 -2.837 2.484 1.00 1.00 C ATOM 288 C ALA A 20 3.682 -3.858 2.742 1.00 1.00 C ATOM 289 O ALA A 20 3.723 -4.589 3.731 1.00 1.00 O ATOM 290 CB ALA A 20 4.623 -1.638 3.406 1.00 1.00 C ATOM 0 H ALA A 20 4.496 -1.448 0.936 1.00 1.00 H new ATOM 0 HA ALA A 20 5.732 -3.325 2.696 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.602 -1.976 4.442 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.462 -0.957 3.264 1.00 1.00 H new ATOM 0 HB3 ALA A 20 3.692 -1.121 3.174 1.00 1.00 H new