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= -0.225 X(o=-0.22,f=-0.046) USER MOD Single : A 1 ASN N :NH3+ -168:sc= 0 (180deg=-0.107) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0203 X(o=-0.02,f=0) 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=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.246 -5.888 -7.401 1.00 1.00 N ATOM 2 CA ASN A 1 -2.798 -4.965 -6.327 1.00 1.00 C ATOM 3 C ASN A 1 -3.381 -5.367 -4.977 1.00 1.00 C ATOM 4 O ASN A 1 -4.533 -5.794 -4.890 1.00 1.00 O ATOM 5 CB ASN A 1 -3.241 -3.546 -6.690 1.00 1.00 C ATOM 6 CG ASN A 1 -2.620 -3.056 -7.983 1.00 1.00 C ATOM 7 OD1 ASN A 1 -3.316 -2.568 -8.874 1.00 1.00 O ATOM 8 ND2 ASN A 1 -1.303 -3.185 -8.094 1.00 1.00 N ATOM 0 H1 ASN A 1 -2.683 -5.721 -8.260 1.00 1.00 H new ATOM 0 H2 ASN A 1 -3.118 -6.872 -7.089 1.00 1.00 H new ATOM 0 H3 ASN A 1 -4.251 -5.719 -7.607 1.00 1.00 H new ATOM 0 HA ASN A 1 -1.712 -5.012 -6.244 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -4.327 -3.520 -6.780 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -2.972 -2.867 -5.881 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -0.830 -2.874 -8.942 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -0.765 -3.595 -7.331 1.00 1.00 H new ATOM 17 N ASP A 2 -2.581 -5.227 -3.926 1.00 1.00 N ATOM 18 CA ASP A 2 -3.022 -5.576 -2.580 1.00 1.00 C ATOM 19 C ASP A 2 -4.037 -4.559 -2.063 1.00 1.00 C ATOM 20 O ASP A 2 -3.826 -3.351 -2.174 1.00 1.00 O ATOM 21 CB ASP A 2 -1.826 -5.648 -1.630 1.00 1.00 C ATOM 22 CG ASP A 2 -0.968 -6.876 -1.869 1.00 1.00 C ATOM 23 OD1 ASP A 2 -1.538 -7.971 -2.058 1.00 1.00 O ATOM 24 OD2 ASP A 2 0.274 -6.743 -1.868 1.00 1.00 O ATOM 0 H ASP A 2 -1.625 -4.875 -3.979 1.00 1.00 H new ATOM 0 HA ASP A 2 -3.501 -6.554 -2.622 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.216 -4.753 -1.751 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -2.184 -5.653 -0.600 1.00 1.00 H new ATOM 29 N PRO A 3 -5.158 -5.032 -1.486 1.00 1.00 N ATOM 30 CA PRO A 3 -6.201 -4.148 -0.953 1.00 1.00 C ATOM 31 C PRO A 3 -5.694 -3.286 0.188 1.00 1.00 C ATOM 32 O PRO A 3 -6.061 -2.119 0.317 1.00 1.00 O ATOM 33 CB PRO A 3 -7.282 -5.114 -0.457 1.00 1.00 C ATOM 34 CG PRO A 3 -6.581 -6.415 -0.266 1.00 1.00 C ATOM 35 CD PRO A 3 -5.496 -6.453 -1.305 1.00 1.00 C ATOM 0 HA PRO A 3 -6.560 -3.446 -1.706 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.726 -4.764 0.475 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -8.092 -5.205 -1.181 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -6.163 -6.490 0.738 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -7.269 -7.251 -0.389 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.636 -7.032 -0.969 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.843 -6.906 -2.234 1.00 1.00 H new ATOM 43 N CYS A 4 -4.847 -3.874 1.009 1.00 1.00 N ATOM 44 CA CYS A 4 -4.270 -3.172 2.148 1.00 1.00 C ATOM 45 C CYS A 4 -3.391 -2.024 1.667 1.00 1.00 C ATOM 46 O CYS A 4 -3.685 -0.856 1.921 1.00 1.00 O ATOM 47 CB CYS A 4 -3.470 -4.152 3.021 1.00 1.00 C ATOM 48 SG CYS A 4 -2.045 -3.427 3.905 1.00 1.00 S ATOM 0 H CYS A 4 -4.539 -4.841 0.911 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.073 -2.753 2.754 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.145 -4.594 3.754 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.110 -4.964 2.390 1.00 1.00 H new ATOM 53 N GLU A 5 -2.318 -2.362 0.964 1.00 1.00 N ATOM 54 CA GLU A 5 -1.410 -1.353 0.440 1.00 1.00 C ATOM 55 C GLU A 5 -2.165 -0.379 -0.460 1.00 1.00 C ATOM 56 O GLU A 5 -1.792 0.786 -0.576 1.00 1.00 O ATOM 57 CB GLU A 5 -0.267 -2.014 -0.334 1.00 1.00 C ATOM 58 CG GLU A 5 0.481 -3.067 0.467 1.00 1.00 C ATOM 59 CD GLU A 5 1.148 -4.105 -0.416 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.394 -3.807 -1.603 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.424 -5.217 0.082 1.00 1.00 O ATOM 0 H GLU A 5 -2.057 -3.323 0.745 1.00 1.00 H new ATOM 0 HA GLU A 5 -0.986 -0.798 1.277 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.669 -2.474 -1.237 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.436 -1.245 -0.654 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.236 -2.580 1.084 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.213 -3.564 1.145 1.00 1.00 H new ATOM 68 N GLU A 6 -3.240 -0.862 -1.081 1.00 1.00 N ATOM 69 CA GLU A 6 -4.054 -0.031 -1.953 1.00 1.00 C ATOM 70 C GLU A 6 -4.821 1.000 -1.134 1.00 1.00 C ATOM 71 O GLU A 6 -4.770 2.201 -1.411 1.00 1.00 O ATOM 72 CB GLU A 6 -5.020 -0.907 -2.757 1.00 1.00 C ATOM 73 CG GLU A 6 -6.122 -0.129 -3.451 1.00 1.00 C ATOM 74 CD GLU A 6 -6.404 -0.636 -4.851 1.00 1.00 C ATOM 75 OE1 GLU A 6 -5.649 -0.273 -5.777 1.00 1.00 O ATOM 76 OE2 GLU A 6 -7.380 -1.397 -5.022 1.00 1.00 O ATOM 0 H GLU A 6 -3.564 -1.825 -0.994 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.403 0.499 -2.648 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -4.454 -1.463 -3.505 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.472 -1.640 -2.089 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -7.034 -0.190 -2.857 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.843 0.924 -3.500 1.00 1.00 H new ATOM 83 N VAL A 7 -5.517 0.521 -0.110 1.00 1.00 N ATOM 84 CA VAL A 7 -6.281 1.390 0.767 1.00 1.00 C ATOM 85 C VAL A 7 -5.344 2.313 1.532 1.00 1.00 C ATOM 86 O VAL A 7 -5.684 3.454 1.842 1.00 1.00 O ATOM 87 CB VAL A 7 -7.123 0.571 1.757 1.00 1.00 C ATOM 88 CG1 VAL A 7 -7.795 1.472 2.784 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.154 -0.265 1.014 1.00 1.00 C ATOM 0 H VAL A 7 -5.566 -0.469 0.131 1.00 1.00 H new ATOM 0 HA VAL A 7 -6.955 1.986 0.151 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.455 -0.102 2.294 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.384 0.864 3.471 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.034 2.017 3.343 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.449 2.180 2.275 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.742 -0.839 1.730 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.814 0.391 0.446 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.646 -0.947 0.332 1.00 1.00 H new ATOM 99 N CYS A 8 -4.154 1.801 1.820 1.00 1.00 N ATOM 100 CA CYS A 8 -3.140 2.558 2.538 1.00 1.00 C ATOM 101 C CYS A 8 -2.429 3.518 1.589 1.00 1.00 C ATOM 102 O CYS A 8 -2.004 4.602 1.989 1.00 1.00 O ATOM 103 CB CYS A 8 -2.152 1.587 3.198 1.00 1.00 C ATOM 104 SG CYS A 8 -0.412 2.128 3.225 1.00 1.00 S ATOM 0 H CYS A 8 -3.867 0.856 1.564 1.00 1.00 H new ATOM 0 HA CYS A 8 -3.611 3.155 3.319 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.475 1.411 4.224 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.208 0.631 2.678 1.00 1.00 H new ATOM 109 N ILE A 9 -2.312 3.116 0.327 1.00 1.00 N ATOM 110 CA ILE A 9 -1.665 3.947 -0.677 1.00 1.00 C ATOM 111 C ILE A 9 -2.498 5.197 -0.941 1.00 1.00 C ATOM 112 O ILE A 9 -1.965 6.303 -1.031 1.00 1.00 O ATOM 113 CB ILE A 9 -1.435 3.167 -1.991 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.076 2.475 -1.944 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.519 4.084 -3.207 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.068 1.119 -2.605 1.00 1.00 C ATOM 0 H ILE A 9 -2.657 2.222 -0.022 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.690 4.244 -0.291 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.222 2.419 -2.087 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.664 3.111 -2.429 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.231 2.365 -0.904 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.352 3.502 -4.114 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.506 4.545 -3.248 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -0.759 4.861 -3.130 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.930 0.686 -2.534 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.784 0.466 -2.105 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.344 1.224 -3.654 1.00 1.00 H new ATOM 128 N GLN A 10 -3.808 5.011 -1.058 1.00 1.00 N ATOM 129 CA GLN A 10 -4.717 6.123 -1.304 1.00 1.00 C ATOM 130 C GLN A 10 -5.039 6.875 -0.011 1.00 1.00 C ATOM 131 O GLN A 10 -5.749 7.880 -0.033 1.00 1.00 O ATOM 132 CB GLN A 10 -6.010 5.619 -1.948 1.00 1.00 C ATOM 133 CG GLN A 10 -5.871 5.306 -3.429 1.00 1.00 C ATOM 134 CD GLN A 10 -7.102 5.696 -4.223 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.108 6.709 -4.923 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.152 4.892 -4.119 1.00 1.00 N ATOM 0 H GLN A 10 -4.263 4.101 -0.986 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.221 6.814 -1.986 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.341 4.722 -1.425 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -6.789 6.370 -1.816 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -5.004 5.832 -3.828 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.684 4.240 -3.556 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.103 4.063 -3.527 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.009 5.103 -4.631 1.00 1.00 H new ATOM 145 N HIS A 11 -4.520 6.384 1.114 1.00 1.00 N ATOM 146 CA HIS A 11 -4.764 7.018 2.404 1.00 1.00 C ATOM 147 C HIS A 11 -3.594 7.907 2.813 1.00 1.00 C ATOM 148 O HIS A 11 -3.788 8.991 3.365 1.00 1.00 O ATOM 149 CB HIS A 11 -5.011 5.956 3.478 1.00 1.00 C ATOM 150 CG HIS A 11 -6.449 5.829 3.877 1.00 1.00 C ATOM 151 ND1 HIS A 11 -6.859 5.722 5.189 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.578 5.793 3.128 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.176 5.623 5.230 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.635 5.664 3.993 1.00 1.00 N ATOM 0 H HIS A 11 -3.931 5.553 1.156 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.651 7.644 2.306 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.658 4.992 3.112 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.418 6.199 4.360 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.635 5.854 2.051 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -8.775 5.525 6.123 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.617 5.609 3.724 1.00 1.00 H new ATOM 163 N THR A 12 -2.380 7.438 2.547 1.00 1.00 N ATOM 164 CA THR A 12 -1.178 8.190 2.896 1.00 1.00 C ATOM 165 C THR A 12 -0.378 8.562 1.650 1.00 1.00 C ATOM 166 O THR A 12 0.100 9.688 1.519 1.00 1.00 O ATOM 167 CB THR A 12 -0.312 7.378 3.868 1.00 1.00 C ATOM 168 OG1 THR A 12 0.451 8.237 4.697 1.00 1.00 O ATOM 169 CG2 THR A 12 0.649 6.425 3.189 1.00 1.00 C ATOM 0 H THR A 12 -2.201 6.543 2.092 1.00 1.00 H new ATOM 0 HA THR A 12 -1.485 9.115 3.383 1.00 1.00 H new ATOM 0 HB THR A 12 -1.022 6.788 4.447 1.00 1.00 H new ATOM 0 HG1 THR A 12 0.995 7.701 5.311 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.224 5.889 3.944 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.088 5.711 2.586 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.327 6.988 2.548 1.00 1.00 H new ATOM 177 N GLY A 13 -0.238 7.605 0.744 1.00 1.00 N ATOM 178 CA GLY A 13 0.500 7.840 -0.476 1.00 1.00 C ATOM 179 C GLY A 13 1.879 7.207 -0.455 1.00 1.00 C ATOM 180 O GLY A 13 2.778 7.641 -1.175 1.00 1.00 O ATOM 0 H GLY A 13 -0.625 6.666 0.835 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.065 7.444 -1.320 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.600 8.914 -0.635 1.00 1.00 H new ATOM 184 N ASP A 14 2.044 6.177 0.370 1.00 1.00 N ATOM 185 CA ASP A 14 3.322 5.480 0.478 1.00 1.00 C ATOM 186 C ASP A 14 3.201 4.064 -0.056 1.00 1.00 C ATOM 187 O ASP A 14 2.917 3.119 0.682 1.00 1.00 O ATOM 188 CB ASP A 14 3.788 5.454 1.924 1.00 1.00 C ATOM 189 CG ASP A 14 5.082 6.216 2.134 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.004 6.060 1.304 1.00 1.00 O ATOM 191 OD2 ASP A 14 5.175 6.968 3.127 1.00 1.00 O ATOM 0 H ASP A 14 1.309 5.807 0.973 1.00 1.00 H new ATOM 0 HA ASP A 14 4.059 6.017 -0.120 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.012 5.881 2.559 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.925 4.420 2.239 1.00 1.00 H new ATOM 196 N VAL A 15 3.410 3.940 -1.349 1.00 1.00 N ATOM 197 CA VAL A 15 3.321 2.657 -2.028 1.00 1.00 C ATOM 198 C VAL A 15 4.403 1.694 -1.561 1.00 1.00 C ATOM 199 O VAL A 15 4.132 0.779 -0.789 1.00 1.00 O ATOM 200 CB VAL A 15 3.409 2.832 -3.552 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.284 1.493 -4.264 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.349 3.806 -4.042 1.00 1.00 C ATOM 0 H VAL A 15 3.646 4.721 -1.961 1.00 1.00 H new ATOM 0 HA VAL A 15 2.350 2.232 -1.773 1.00 1.00 H new ATOM 0 HB VAL A 15 4.389 3.246 -3.788 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.350 1.646 -5.341 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.089 0.833 -3.942 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.323 1.039 -4.020 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.428 3.916 -5.124 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.360 3.426 -3.787 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.498 4.776 -3.567 1.00 1.00 H new ATOM 212 N LYS A 16 5.624 1.898 -2.037 1.00 1.00 N ATOM 213 CA LYS A 16 6.741 1.035 -1.663 1.00 1.00 C ATOM 214 C LYS A 16 6.788 0.829 -0.155 1.00 1.00 C ATOM 215 O LYS A 16 7.189 -0.232 0.327 1.00 1.00 O ATOM 216 CB LYS A 16 8.063 1.631 -2.152 1.00 1.00 C ATOM 217 CG LYS A 16 8.306 3.051 -1.666 1.00 1.00 C ATOM 218 CD LYS A 16 9.325 3.770 -2.534 1.00 1.00 C ATOM 219 CE LYS A 16 9.351 5.262 -2.243 1.00 1.00 C ATOM 220 NZ LYS A 16 8.303 5.996 -3.006 1.00 1.00 N ATOM 0 H LYS A 16 5.868 2.651 -2.681 1.00 1.00 H new ATOM 0 HA LYS A 16 6.592 0.066 -2.139 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.884 0.996 -1.818 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.075 1.622 -3.242 1.00 1.00 H new ATOM 0 HG2 LYS A 16 7.367 3.604 -1.672 1.00 1.00 H new ATOM 0 HG3 LYS A 16 8.657 3.029 -0.634 1.00 1.00 H new ATOM 0 HD2 LYS A 16 10.315 3.347 -2.361 1.00 1.00 H new ATOM 0 HD3 LYS A 16 9.088 3.607 -3.585 1.00 1.00 H new ATOM 0 HE2 LYS A 16 9.204 5.426 -1.175 1.00 1.00 H new ATOM 0 HE3 LYS A 16 10.332 5.664 -2.496 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 8.355 7.010 -2.779 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 8.457 5.861 -4.026 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 7.365 5.631 -2.746 1.00 1.00 H new ATOM 234 N ALA A 17 6.368 1.847 0.586 1.00 1.00 N ATOM 235 CA ALA A 17 6.357 1.774 2.037 1.00 1.00 C ATOM 236 C ALA A 17 5.388 0.707 2.522 1.00 1.00 C ATOM 237 O ALA A 17 5.768 -0.192 3.271 1.00 1.00 O ATOM 238 CB ALA A 17 6.011 3.129 2.637 1.00 1.00 C ATOM 0 H ALA A 17 6.031 2.731 0.204 1.00 1.00 H new ATOM 0 HA ALA A 17 7.357 1.495 2.370 1.00 1.00 H new ATOM 0 HB1 ALA A 17 6.007 3.055 3.724 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.752 3.865 2.326 1.00 1.00 H new ATOM 0 HB3 ALA A 17 5.025 3.439 2.291 1.00 1.00 H new ATOM 244 N CYS A 18 4.136 0.799 2.085 1.00 1.00 N ATOM 245 CA CYS A 18 3.133 -0.178 2.481 1.00 1.00 C ATOM 246 C CYS A 18 3.408 -1.522 1.827 1.00 1.00 C ATOM 247 O CYS A 18 3.067 -2.574 2.364 1.00 1.00 O ATOM 248 CB CYS A 18 1.741 0.304 2.099 1.00 1.00 C ATOM 249 SG CYS A 18 0.592 0.390 3.509 1.00 1.00 S ATOM 0 H CYS A 18 3.796 1.533 1.463 1.00 1.00 H new ATOM 0 HA CYS A 18 3.183 -0.296 3.563 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.819 1.291 1.643 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.328 -0.364 1.344 1.00 1.00 H new ATOM 254 N GLU A 19 4.028 -1.469 0.659 1.00 1.00 N ATOM 255 CA GLU A 19 4.362 -2.673 -0.093 1.00 1.00 C ATOM 256 C GLU A 19 5.132 -3.657 0.777 1.00 1.00 C ATOM 257 O GLU A 19 4.844 -4.854 0.787 1.00 1.00 O ATOM 258 CB GLU A 19 5.185 -2.313 -1.324 1.00 1.00 C ATOM 259 CG GLU A 19 4.379 -1.680 -2.432 1.00 1.00 C ATOM 260 CD GLU A 19 4.506 -2.418 -3.750 1.00 1.00 C ATOM 261 OE1 GLU A 19 3.793 -3.426 -3.938 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.319 -1.987 -4.595 1.00 1.00 O ATOM 0 H GLU A 19 4.313 -0.600 0.207 1.00 1.00 H new ATOM 0 HA GLU A 19 3.433 -3.146 -0.411 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.981 -1.629 -1.030 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.664 -3.215 -1.705 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.330 -1.649 -2.139 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.703 -0.648 -2.566 1.00 1.00 H new ATOM 269 N GLU A 20 6.111 -3.139 1.508 1.00 1.00 N ATOM 270 CA GLU A 20 6.927 -3.968 2.388 1.00 1.00 C ATOM 271 C GLU A 20 6.342 -4.013 3.797 1.00 1.00 C ATOM 272 O GLU A 20 6.484 -5.008 4.507 1.00 1.00 O ATOM 273 CB GLU A 20 8.364 -3.452 2.436 1.00 1.00 C ATOM 274 CG GLU A 20 8.455 -1.944 2.545 1.00 1.00 C ATOM 275 CD GLU A 20 9.547 -1.491 3.494 1.00 1.00 C ATOM 276 OE1 GLU A 20 10.713 -1.396 3.055 1.00 1.00 O ATOM 277 OE2 GLU A 20 9.237 -1.231 4.676 1.00 1.00 O ATOM 0 H GLU A 20 6.360 -2.150 1.509 1.00 1.00 H new ATOM 0 HA GLU A 20 6.929 -4.980 1.983 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.876 -3.902 3.286 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.890 -3.777 1.538 1.00 1.00 H new ATOM 0 HG2 GLU A 20 8.640 -1.523 1.557 1.00 1.00 H new ATOM 0 HG3 GLU A 20 7.497 -1.550 2.885 1.00 1.00 H new ATOM 284 N ALA A 21 5.684 -2.928 4.196 1.00 1.00 N ATOM 285 CA ALA A 21 5.079 -2.847 5.521 1.00 1.00 C ATOM 286 C ALA A 21 3.850 -3.748 5.625 1.00 1.00 C ATOM 287 O ALA A 21 3.464 -4.160 6.719 1.00 1.00 O ATOM 288 CB ALA A 21 4.710 -1.407 5.846 1.00 1.00 C ATOM 0 H ALA A 21 5.557 -2.095 3.622 1.00 1.00 H new ATOM 0 HA ALA A 21 5.813 -3.196 6.248 1.00 1.00 H new ATOM 0 HB1 ALA A 21 4.260 -1.362 6.838 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.607 -0.788 5.826 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.999 -1.038 5.107 1.00 1.00 H new ATOM 294 N CYS A 22 3.239 -4.051 4.483 1.00 1.00 N ATOM 295 CA CYS A 22 2.055 -4.904 4.452 1.00 1.00 C ATOM 296 C CYS A 22 2.353 -6.230 3.758 1.00 1.00 C ATOM 297 O CYS A 22 1.722 -7.247 4.046 1.00 1.00 O ATOM 298 CB CYS A 22 0.898 -4.193 3.744 1.00 1.00 C ATOM 299 SG CYS A 22 -0.727 -4.968 4.030 1.00 1.00 S ATOM 0 H CYS A 22 3.544 -3.719 3.568 1.00 1.00 H new ATOM 0 HA CYS A 22 1.766 -5.111 5.483 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.860 -3.157 4.080 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.097 -4.173 2.673 1.00 1.00 H new ATOM 304 N GLN A 23 3.318 -6.214 2.841 1.00 1.00 N ATOM 305 CA GLN A 23 3.695 -7.417 2.109 1.00 1.00 C ATOM 306 C GLN A 23 2.513 -7.964 1.316 1.00 1.00 C ATOM 307 O GLN A 23 1.699 -8.707 1.905 1.00 1.00 O ATOM 308 CB GLN A 23 4.214 -8.485 3.073 1.00 1.00 C ATOM 309 CG GLN A 23 5.249 -7.966 4.056 1.00 1.00 C ATOM 310 CD GLN A 23 5.602 -8.982 5.125 1.00 1.00 C ATOM 311 OE1 GLN A 23 4.734 -9.451 5.862 1.00 1.00 O ATOM 312 NE2 GLN A 23 6.882 -9.327 5.215 1.00 1.00 N ATOM 313 OXT GLN A 23 2.410 -7.646 0.112 1.00 1.00 O ATOM 0 H GLN A 23 3.851 -5.382 2.589 1.00 1.00 H new ATOM 0 HA GLN A 23 4.488 -7.152 1.410 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.373 -8.900 3.629 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.650 -9.302 2.497 1.00 1.00 H new ATOM 0 HG2 GLN A 23 6.152 -7.687 3.513 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.871 -7.061 4.531 1.00 1.00 H new ATOM 0 HE21 GLN A 23 7.567 -8.913 4.583 1.00 1.00 H new ATOM 0 HE22 GLN A 23 7.179 -10.006 5.916 1.00 1.00 H new TER 322 GLN A 23