USER MOD reduce.3.24.130724 H: found=0, std=0, add=149, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 149 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 1 ASN : amide:sc= -0.146 X(o=-0.15,f=-0.15) USER MOD Single : A 1 ASN N :NH3+ -136:sc= 0.0249 (180deg=-0.193) USER MOD Single : A 10 GLN : amide:sc= -0.783 K(o=-0.78,f=-1.7) USER MOD Single : A 11 HIS : no HD1:sc= -0.412 X(o=-0.41,f=-0.34) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -5.493 -6.037 -7.625 1.00 1.00 N ATOM 2 CA ASN A 1 -4.718 -5.327 -6.573 1.00 1.00 C ATOM 3 C ASN A 1 -5.171 -5.745 -5.177 1.00 1.00 C ATOM 4 O ASN A 1 -6.240 -6.330 -5.011 1.00 1.00 O ATOM 5 CB ASN A 1 -4.908 -3.821 -6.761 1.00 1.00 C ATOM 6 CG ASN A 1 -4.507 -3.356 -8.147 1.00 1.00 C ATOM 7 OD1 ASN A 1 -5.357 -3.049 -8.982 1.00 1.00 O ATOM 8 ND2 ASN A 1 -3.203 -3.304 -8.399 1.00 1.00 N ATOM 0 H1 ASN A 1 -4.846 -6.367 -8.370 1.00 1.00 H new ATOM 0 H2 ASN A 1 -5.982 -6.853 -7.205 1.00 1.00 H new ATOM 0 H3 ASN A 1 -6.194 -5.388 -8.037 1.00 1.00 H new ATOM 0 HA ASN A 1 -3.664 -5.588 -6.667 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -5.952 -3.564 -6.583 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -4.317 -3.287 -6.017 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -2.872 -3.000 -9.315 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -2.533 -3.568 -7.677 1.00 1.00 H new ATOM 17 N ASP A 2 -4.349 -5.440 -4.177 1.00 1.00 N ATOM 18 CA ASP A 2 -4.666 -5.784 -2.796 1.00 1.00 C ATOM 19 C ASP A 2 -5.318 -4.605 -2.076 1.00 1.00 C ATOM 20 O ASP A 2 -4.882 -3.462 -2.221 1.00 1.00 O ATOM 21 CB ASP A 2 -3.400 -6.214 -2.054 1.00 1.00 C ATOM 22 CG ASP A 2 -2.953 -7.612 -2.434 1.00 1.00 C ATOM 23 OD1 ASP A 2 -2.613 -7.826 -3.617 1.00 1.00 O ATOM 24 OD2 ASP A 2 -2.943 -8.494 -1.549 1.00 1.00 O ATOM 0 H ASP A 2 -3.459 -4.956 -4.298 1.00 1.00 H new ATOM 0 HA ASP A 2 -5.373 -6.614 -2.807 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -2.598 -5.508 -2.270 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -3.580 -6.173 -0.980 1.00 1.00 H new ATOM 29 N PRO A 3 -6.372 -4.866 -1.282 1.00 1.00 N ATOM 30 CA PRO A 3 -7.075 -3.815 -0.539 1.00 1.00 C ATOM 31 C PRO A 3 -6.163 -3.105 0.443 1.00 1.00 C ATOM 32 O PRO A 3 -6.231 -1.889 0.610 1.00 1.00 O ATOM 33 CB PRO A 3 -8.185 -4.568 0.205 1.00 1.00 C ATOM 34 CG PRO A 3 -7.743 -5.991 0.224 1.00 1.00 C ATOM 35 CD PRO A 3 -6.958 -6.195 -1.040 1.00 1.00 C ATOM 0 HA PRO A 3 -7.452 -3.034 -1.200 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -8.314 -4.182 1.216 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -9.144 -4.460 -0.303 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -7.131 -6.198 1.102 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -8.598 -6.665 0.266 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -6.190 -6.959 -0.920 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -7.596 -6.511 -1.865 1.00 1.00 H new ATOM 43 N CYS A 4 -5.303 -3.878 1.080 1.00 1.00 N ATOM 44 CA CYS A 4 -4.353 -3.337 2.044 1.00 1.00 C ATOM 45 C CYS A 4 -3.474 -2.284 1.379 1.00 1.00 C ATOM 46 O CYS A 4 -3.609 -1.086 1.640 1.00 1.00 O ATOM 47 CB CYS A 4 -3.498 -4.469 2.628 1.00 1.00 C ATOM 48 SG CYS A 4 -1.961 -3.928 3.450 1.00 1.00 S ATOM 0 H CYS A 4 -5.240 -4.888 0.949 1.00 1.00 H new ATOM 0 HA CYS A 4 -4.901 -2.862 2.858 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.100 -5.025 3.346 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.239 -5.160 1.826 1.00 1.00 H new ATOM 53 N GLU A 5 -2.585 -2.738 0.505 1.00 1.00 N ATOM 54 CA GLU A 5 -1.698 -1.839 -0.213 1.00 1.00 C ATOM 55 C GLU A 5 -2.504 -0.738 -0.897 1.00 1.00 C ATOM 56 O GLU A 5 -2.032 0.391 -1.052 1.00 1.00 O ATOM 57 CB GLU A 5 -0.877 -2.624 -1.236 1.00 1.00 C ATOM 58 CG GLU A 5 0.577 -2.796 -0.836 1.00 1.00 C ATOM 59 CD GLU A 5 1.536 -2.160 -1.823 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.744 -0.931 -1.742 1.00 1.00 O ATOM 61 OE2 GLU A 5 2.078 -2.891 -2.679 1.00 1.00 O ATOM 0 H GLU A 5 -2.461 -3.725 0.278 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.014 -1.372 0.495 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.327 -3.607 -1.375 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.924 -2.113 -2.198 1.00 1.00 H new ATOM 0 HG2 GLU A 5 0.733 -2.357 0.149 1.00 1.00 H new ATOM 0 HG3 GLU A 5 0.802 -3.859 -0.751 1.00 1.00 H new ATOM 68 N GLU A 6 -3.732 -1.073 -1.286 1.00 1.00 N ATOM 69 CA GLU A 6 -4.613 -0.118 -1.936 1.00 1.00 C ATOM 70 C GLU A 6 -5.074 0.942 -0.941 1.00 1.00 C ATOM 71 O GLU A 6 -5.187 2.119 -1.281 1.00 1.00 O ATOM 72 CB GLU A 6 -5.816 -0.846 -2.543 1.00 1.00 C ATOM 73 CG GLU A 6 -6.946 0.077 -2.961 1.00 1.00 C ATOM 74 CD GLU A 6 -7.458 -0.217 -4.358 1.00 1.00 C ATOM 75 OE1 GLU A 6 -6.671 -0.085 -5.318 1.00 1.00 O ATOM 76 OE2 GLU A 6 -8.647 -0.580 -4.490 1.00 1.00 O ATOM 0 H GLU A 6 -4.136 -2.001 -1.160 1.00 1.00 H new ATOM 0 HA GLU A 6 -4.065 0.380 -2.736 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -5.484 -1.414 -3.412 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -6.197 -1.565 -1.818 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.767 -0.017 -2.251 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -6.601 1.110 -2.915 1.00 1.00 H new ATOM 83 N VAL A 7 -5.327 0.516 0.291 1.00 1.00 N ATOM 84 CA VAL A 7 -5.763 1.426 1.337 1.00 1.00 C ATOM 85 C VAL A 7 -4.644 2.394 1.686 1.00 1.00 C ATOM 86 O VAL A 7 -4.883 3.577 1.929 1.00 1.00 O ATOM 87 CB VAL A 7 -6.205 0.663 2.599 1.00 1.00 C ATOM 88 CG1 VAL A 7 -6.449 1.618 3.761 1.00 1.00 C ATOM 89 CG2 VAL A 7 -7.449 -0.165 2.315 1.00 1.00 C ATOM 0 H VAL A 7 -5.237 -0.456 0.588 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.621 1.982 0.959 1.00 1.00 H new ATOM 0 HB VAL A 7 -5.398 -0.012 2.884 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -6.760 1.051 4.639 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -5.530 2.160 3.986 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -7.232 2.327 3.491 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -7.746 -0.697 3.219 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.259 0.492 1.998 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.235 -0.884 1.525 1.00 1.00 H new ATOM 99 N CYS A 8 -3.420 1.882 1.697 1.00 1.00 N ATOM 100 CA CYS A 8 -2.257 2.708 2.004 1.00 1.00 C ATOM 101 C CYS A 8 -2.047 3.752 0.925 1.00 1.00 C ATOM 102 O CYS A 8 -2.127 4.952 1.181 1.00 1.00 O ATOM 103 CB CYS A 8 -0.994 1.856 2.117 1.00 1.00 C ATOM 104 SG CYS A 8 -0.993 0.674 3.497 1.00 1.00 S ATOM 0 H CYS A 8 -3.206 0.905 1.498 1.00 1.00 H new ATOM 0 HA CYS A 8 -2.446 3.198 2.959 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -0.859 1.306 1.186 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -0.135 2.518 2.223 1.00 1.00 H new ATOM 109 N ILE A 9 -1.774 3.286 -0.287 1.00 1.00 N ATOM 110 CA ILE A 9 -1.548 4.182 -1.407 1.00 1.00 C ATOM 111 C ILE A 9 -2.699 5.180 -1.548 1.00 1.00 C ATOM 112 O ILE A 9 -2.484 6.358 -1.830 1.00 1.00 O ATOM 113 CB ILE A 9 -1.363 3.387 -2.714 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.019 2.651 -2.685 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.450 4.305 -3.926 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.152 1.155 -2.841 1.00 1.00 C ATOM 0 H ILE A 9 -1.704 2.295 -0.516 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.633 4.740 -1.211 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.166 2.654 -2.796 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.616 3.037 -3.483 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.485 2.867 -1.743 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.316 3.720 -4.836 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.426 4.789 -3.946 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.670 5.064 -3.865 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.837 0.697 -2.812 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.761 0.757 -2.029 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.628 0.930 -3.795 1.00 1.00 H new ATOM 128 N GLN A 10 -3.917 4.703 -1.340 1.00 1.00 N ATOM 129 CA GLN A 10 -5.092 5.561 -1.433 1.00 1.00 C ATOM 130 C GLN A 10 -5.194 6.493 -0.226 1.00 1.00 C ATOM 131 O GLN A 10 -5.924 7.483 -0.261 1.00 1.00 O ATOM 132 CB GLN A 10 -6.364 4.718 -1.548 1.00 1.00 C ATOM 133 CG GLN A 10 -6.548 4.078 -2.913 1.00 1.00 C ATOM 134 CD GLN A 10 -7.900 3.409 -3.065 1.00 1.00 C ATOM 135 OE1 GLN A 10 -8.318 2.625 -2.213 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.594 3.717 -4.156 1.00 1.00 N ATOM 0 H GLN A 10 -4.119 3.731 -1.107 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.986 6.171 -2.330 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.341 3.936 -0.789 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.228 5.347 -1.331 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.434 4.839 -3.685 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.762 3.341 -3.074 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.210 4.372 -4.837 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.511 3.298 -4.312 1.00 1.00 H new ATOM 145 N HIS A 11 -4.466 6.173 0.844 1.00 1.00 N ATOM 146 CA HIS A 11 -4.495 6.990 2.053 1.00 1.00 C ATOM 147 C HIS A 11 -3.300 7.938 2.119 1.00 1.00 C ATOM 148 O HIS A 11 -3.462 9.148 2.278 1.00 1.00 O ATOM 149 CB HIS A 11 -4.517 6.100 3.296 1.00 1.00 C ATOM 150 CG HIS A 11 -5.894 5.666 3.698 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.250 5.407 5.004 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.005 5.448 2.956 1.00 1.00 C ATOM 153 CE1 HIS A 11 -7.520 5.047 5.049 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.002 5.065 3.820 1.00 1.00 N ATOM 0 H HIS A 11 -3.853 5.359 0.897 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.404 7.591 2.021 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -3.906 5.216 3.111 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.058 6.637 4.126 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.091 5.555 1.885 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.071 4.783 5.940 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -8.959 4.832 3.555 1.00 1.00 H new ATOM 163 N THR A 12 -2.104 7.377 2.009 1.00 1.00 N ATOM 164 CA THR A 12 -0.876 8.167 2.070 1.00 1.00 C ATOM 165 C THR A 12 -0.116 8.132 0.743 1.00 1.00 C ATOM 166 O THR A 12 0.875 8.844 0.575 1.00 1.00 O ATOM 167 CB THR A 12 0.020 7.645 3.199 1.00 1.00 C ATOM 168 OG1 THR A 12 -0.558 7.921 4.462 1.00 1.00 O ATOM 169 CG2 THR A 12 1.416 8.238 3.197 1.00 1.00 C ATOM 0 H THR A 12 -1.955 6.377 1.877 1.00 1.00 H new ATOM 0 HA THR A 12 -1.152 9.203 2.268 1.00 1.00 H new ATOM 0 HB THR A 12 0.104 6.573 3.021 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.026 7.579 5.171 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.990 7.820 4.024 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.911 8.000 2.255 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.352 9.320 3.310 1.00 1.00 H new ATOM 177 N GLY A 13 -0.567 7.301 -0.192 1.00 1.00 N ATOM 178 CA GLY A 13 0.108 7.202 -1.472 1.00 1.00 C ATOM 179 C GLY A 13 1.519 6.666 -1.335 1.00 1.00 C ATOM 180 O GLY A 13 2.319 6.759 -2.266 1.00 1.00 O ATOM 0 H GLY A 13 -1.383 6.698 -0.087 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.464 6.551 -2.133 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.139 8.185 -1.942 1.00 1.00 H new ATOM 184 N ASP A 14 1.826 6.102 -0.168 1.00 1.00 N ATOM 185 CA ASP A 14 3.135 5.552 0.095 1.00 1.00 C ATOM 186 C ASP A 14 3.196 4.091 -0.330 1.00 1.00 C ATOM 187 O ASP A 14 3.036 3.173 0.482 1.00 1.00 O ATOM 188 CB ASP A 14 3.450 5.697 1.572 1.00 1.00 C ATOM 189 CG ASP A 14 2.356 5.146 2.465 1.00 1.00 C ATOM 190 OD1 ASP A 14 1.471 4.431 1.950 1.00 1.00 O ATOM 191 OD2 ASP A 14 2.382 5.431 3.682 1.00 1.00 O ATOM 0 H ASP A 14 1.172 6.018 0.611 1.00 1.00 H new ATOM 0 HA ASP A 14 3.880 6.098 -0.484 1.00 1.00 H new ATOM 0 HB2 ASP A 14 4.385 5.182 1.791 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.605 6.751 1.804 1.00 1.00 H new ATOM 196 N VAL A 15 3.420 3.895 -1.618 1.00 1.00 N ATOM 197 CA VAL A 15 3.497 2.565 -2.198 1.00 1.00 C ATOM 198 C VAL A 15 4.554 1.717 -1.516 1.00 1.00 C ATOM 199 O VAL A 15 4.233 0.767 -0.809 1.00 1.00 O ATOM 200 CB VAL A 15 3.799 2.641 -3.701 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.866 1.250 -4.317 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.764 3.497 -4.415 1.00 1.00 C ATOM 0 H VAL A 15 3.553 4.651 -2.290 1.00 1.00 H new ATOM 0 HA VAL A 15 2.525 2.096 -2.047 1.00 1.00 H new ATOM 0 HB VAL A 15 4.775 3.110 -3.824 1.00 1.00 H new ATOM 0 HG11 VAL A 15 4.081 1.334 -5.382 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.654 0.675 -3.832 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.910 0.744 -4.179 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.997 3.538 -5.479 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.774 3.062 -4.276 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.778 4.506 -4.002 1.00 1.00 H new ATOM 212 N LYS A 16 5.814 2.059 -1.735 1.00 1.00 N ATOM 213 CA LYS A 16 6.917 1.315 -1.140 1.00 1.00 C ATOM 214 C LYS A 16 6.699 1.112 0.353 1.00 1.00 C ATOM 215 O LYS A 16 7.188 0.142 0.934 1.00 1.00 O ATOM 216 CB LYS A 16 8.242 2.039 -1.384 1.00 1.00 C ATOM 217 CG LYS A 16 8.193 3.524 -1.064 1.00 1.00 C ATOM 218 CD LYS A 16 9.565 4.167 -1.188 1.00 1.00 C ATOM 219 CE LYS A 16 9.458 5.655 -1.477 1.00 1.00 C ATOM 220 NZ LYS A 16 9.647 6.475 -0.248 1.00 1.00 N ATOM 0 H LYS A 16 6.100 2.845 -2.319 1.00 1.00 H new ATOM 0 HA LYS A 16 6.956 0.335 -1.616 1.00 1.00 H new ATOM 0 HB2 LYS A 16 9.019 1.571 -0.779 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.530 1.910 -2.427 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.495 4.020 -1.739 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.813 3.667 -0.052 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.125 4.014 -0.265 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.126 3.680 -1.986 1.00 1.00 H new ATOM 0 HE2 LYS A 16 10.206 5.935 -2.219 1.00 1.00 H new ATOM 0 HE3 LYS A 16 8.482 5.871 -1.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 9.567 7.484 -0.488 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 8.918 6.226 0.451 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 10.589 6.288 0.152 1.00 1.00 H new ATOM 234 N ALA A 17 5.957 2.024 0.972 1.00 1.00 N ATOM 235 CA ALA A 17 5.679 1.924 2.395 1.00 1.00 C ATOM 236 C ALA A 17 4.801 0.720 2.689 1.00 1.00 C ATOM 237 O ALA A 17 5.191 -0.166 3.453 1.00 1.00 O ATOM 238 CB ALA A 17 5.030 3.196 2.913 1.00 1.00 C ATOM 0 H ALA A 17 5.541 2.834 0.512 1.00 1.00 H new ATOM 0 HA ALA A 17 6.629 1.792 2.914 1.00 1.00 H new ATOM 0 HB1 ALA A 17 4.832 3.095 3.980 1.00 1.00 H new ATOM 0 HB2 ALA A 17 5.699 4.040 2.746 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.092 3.367 2.385 1.00 1.00 H new ATOM 244 N CYS A 18 3.622 0.670 2.075 1.00 1.00 N ATOM 245 CA CYS A 18 2.735 -0.466 2.294 1.00 1.00 C ATOM 246 C CYS A 18 3.304 -1.711 1.641 1.00 1.00 C ATOM 247 O CYS A 18 3.054 -2.831 2.077 1.00 1.00 O ATOM 248 CB CYS A 18 1.353 -0.190 1.739 1.00 1.00 C ATOM 249 SG CYS A 18 0.011 -0.920 2.743 1.00 1.00 S ATOM 0 H CYS A 18 3.266 1.383 1.438 1.00 1.00 H new ATOM 0 HA CYS A 18 2.654 -0.626 3.369 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.204 0.888 1.674 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.292 -0.582 0.724 1.00 1.00 H new ATOM 254 N GLU A 19 4.071 -1.495 0.587 1.00 1.00 N ATOM 255 CA GLU A 19 4.696 -2.589 -0.150 1.00 1.00 C ATOM 256 C GLU A 19 5.445 -3.514 0.797 1.00 1.00 C ATOM 257 O GLU A 19 5.336 -4.737 0.711 1.00 1.00 O ATOM 258 CB GLU A 19 5.655 -2.042 -1.199 1.00 1.00 C ATOM 259 CG GLU A 19 4.966 -1.499 -2.427 1.00 1.00 C ATOM 260 CD GLU A 19 5.374 -2.216 -3.699 1.00 1.00 C ATOM 261 OE1 GLU A 19 6.444 -1.886 -4.250 1.00 1.00 O ATOM 262 OE2 GLU A 19 4.621 -3.108 -4.145 1.00 1.00 O ATOM 0 H GLU A 19 4.279 -0.567 0.217 1.00 1.00 H new ATOM 0 HA GLU A 19 3.909 -3.156 -0.647 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.257 -1.251 -0.751 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.342 -2.834 -1.499 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.887 -1.583 -2.299 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.193 -0.438 -2.525 1.00 1.00 H new ATOM 269 N GLU A 20 6.204 -2.913 1.704 1.00 1.00 N ATOM 270 CA GLU A 20 6.977 -3.670 2.680 1.00 1.00 C ATOM 271 C GLU A 20 6.158 -3.925 3.943 1.00 1.00 C ATOM 272 O GLU A 20 6.311 -4.956 4.595 1.00 1.00 O ATOM 273 CB GLU A 20 8.263 -2.922 3.035 1.00 1.00 C ATOM 274 CG GLU A 20 9.174 -2.682 1.842 1.00 1.00 C ATOM 275 CD GLU A 20 10.121 -1.517 2.058 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.924 -1.574 3.013 1.00 1.00 O ATOM 277 OE2 GLU A 20 10.060 -0.549 1.272 1.00 1.00 O ATOM 0 H GLU A 20 6.301 -1.901 1.784 1.00 1.00 H new ATOM 0 HA GLU A 20 7.235 -4.631 2.235 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.004 -1.963 3.483 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.808 -3.490 3.790 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.753 -3.584 1.644 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.566 -2.492 0.957 1.00 1.00 H new ATOM 284 N ALA A 21 5.289 -2.976 4.282 1.00 1.00 N ATOM 285 CA ALA A 21 4.449 -3.097 5.468 1.00 1.00 C ATOM 286 C ALA A 21 3.363 -4.156 5.281 1.00 1.00 C ATOM 287 O ALA A 21 2.814 -4.670 6.256 1.00 1.00 O ATOM 288 CB ALA A 21 3.824 -1.753 5.808 1.00 1.00 C ATOM 0 H ALA A 21 5.149 -2.116 3.752 1.00 1.00 H new ATOM 0 HA ALA A 21 5.083 -3.415 6.295 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.199 -1.856 6.695 1.00 1.00 H new ATOM 0 HB2 ALA A 21 4.611 -1.024 6.001 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.213 -1.414 4.971 1.00 1.00 H new ATOM 294 N CYS A 22 3.054 -4.478 4.028 1.00 1.00 N ATOM 295 CA CYS A 22 2.032 -5.473 3.724 1.00 1.00 C ATOM 296 C CYS A 22 2.621 -6.651 2.955 1.00 1.00 C ATOM 297 O CYS A 22 2.222 -7.798 3.158 1.00 1.00 O ATOM 298 CB CYS A 22 0.890 -4.841 2.921 1.00 1.00 C ATOM 299 SG CYS A 22 -0.748 -5.548 3.291 1.00 1.00 S ATOM 0 H CYS A 22 3.497 -4.064 3.208 1.00 1.00 H new ATOM 0 HA CYS A 22 1.638 -5.845 4.670 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.867 -3.770 3.121 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.096 -4.962 1.857 1.00 1.00 H new ATOM 304 N GLN A 23 3.571 -6.363 2.073 1.00 1.00 N ATOM 305 CA GLN A 23 4.212 -7.402 1.275 1.00 1.00 C ATOM 306 C GLN A 23 3.191 -8.130 0.406 1.00 1.00 C ATOM 307 O GLN A 23 3.095 -7.802 -0.795 1.00 1.00 O ATOM 308 CB GLN A 23 4.931 -8.401 2.184 1.00 1.00 C ATOM 309 CG GLN A 23 5.744 -7.745 3.287 1.00 1.00 C ATOM 310 CD GLN A 23 6.542 -8.747 4.098 1.00 1.00 C ATOM 311 OE1 GLN A 23 5.979 -9.550 4.842 1.00 1.00 O ATOM 312 NE2 GLN A 23 7.862 -8.704 3.959 1.00 1.00 N ATOM 313 OXT GLN A 23 2.495 -9.023 0.936 1.00 1.00 O ATOM 0 H GLN A 23 3.914 -5.420 1.892 1.00 1.00 H new ATOM 0 HA GLN A 23 4.942 -6.925 0.622 1.00 1.00 H new ATOM 0 HB2 GLN A 23 4.194 -9.066 2.634 1.00 1.00 H new ATOM 0 HB3 GLN A 23 5.591 -9.021 1.578 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.424 -7.015 2.847 1.00 1.00 H new ATOM 0 HG3 GLN A 23 5.074 -7.197 3.950 1.00 1.00 H new ATOM 0 HE21 GLN A 23 8.287 -8.022 3.331 1.00 1.00 H new ATOM 0 HE22 GLN A 23 8.451 -9.353 4.480 1.00 1.00 H new TER 322 GLN A 23