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= -0.698 K(o=-0.7,f=-0.17) USER MOD Single : A 1 ASN N :NH3+ 144:sc= 0.0394 (180deg=-0.216) USER MOD Single : A 10 GLN : amide:sc= -0.0606 X(o=-0.061,f=-0.46) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,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) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -1.464 -4.807 -7.797 1.00 1.00 N ATOM 2 CA ASN A 1 -1.249 -4.158 -6.477 1.00 1.00 C ATOM 3 C ASN A 1 -2.075 -4.835 -5.389 1.00 1.00 C ATOM 4 O ASN A 1 -3.049 -5.530 -5.679 1.00 1.00 O ATOM 5 CB ASN A 1 -1.634 -2.682 -6.591 1.00 1.00 C ATOM 6 CG ASN A 1 -3.030 -2.492 -7.152 1.00 1.00 C ATOM 7 OD1 ASN A 1 -3.200 -2.128 -8.317 1.00 1.00 O ATOM 8 ND2 ASN A 1 -4.039 -2.739 -6.325 1.00 1.00 N ATOM 0 H1 ASN A 1 -1.445 -4.085 -8.546 1.00 1.00 H new ATOM 0 H2 ASN A 1 -0.711 -5.503 -7.968 1.00 1.00 H new ATOM 0 H3 ASN A 1 -2.387 -5.287 -7.802 1.00 1.00 H new ATOM 0 HA ASN A 1 -0.199 -4.252 -6.199 1.00 1.00 H new ATOM 0 HB2 ASN A 1 -1.574 -2.216 -5.607 1.00 1.00 H new ATOM 0 HB3 ASN A 1 -0.915 -2.170 -7.231 1.00 1.00 H new ATOM 0 HD21 ASN A 1 -5.001 -2.629 -6.647 1.00 1.00 H new ATOM 0 HD22 ASN A 1 -3.852 -3.039 -5.368 1.00 1.00 H new ATOM 17 N ASP A 2 -1.681 -4.627 -4.138 1.00 1.00 N ATOM 18 CA ASP A 2 -2.388 -5.216 -3.006 1.00 1.00 C ATOM 19 C ASP A 2 -3.504 -4.295 -2.522 1.00 1.00 C ATOM 20 O ASP A 2 -3.355 -3.072 -2.524 1.00 1.00 O ATOM 21 CB ASP A 2 -1.412 -5.502 -1.862 1.00 1.00 C ATOM 22 CG ASP A 2 -0.860 -6.913 -1.910 1.00 1.00 C ATOM 23 OD1 ASP A 2 -0.001 -7.185 -2.774 1.00 1.00 O ATOM 24 OD2 ASP A 2 -1.288 -7.746 -1.084 1.00 1.00 O ATOM 0 H ASP A 2 -0.876 -4.055 -3.882 1.00 1.00 H new ATOM 0 HA ASP A 2 -2.835 -6.154 -3.336 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.587 -4.791 -1.906 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.918 -5.345 -0.909 1.00 1.00 H new ATOM 29 N PRO A 3 -4.643 -4.870 -2.094 1.00 1.00 N ATOM 30 CA PRO A 3 -5.783 -4.091 -1.604 1.00 1.00 C ATOM 31 C PRO A 3 -5.442 -3.309 -0.349 1.00 1.00 C ATOM 32 O PRO A 3 -5.911 -2.190 -0.148 1.00 1.00 O ATOM 33 CB PRO A 3 -6.847 -5.150 -1.302 1.00 1.00 C ATOM 34 CG PRO A 3 -6.087 -6.420 -1.130 1.00 1.00 C ATOM 35 CD PRO A 3 -4.906 -6.319 -2.051 1.00 1.00 C ATOM 0 HA PRO A 3 -6.107 -3.346 -2.330 1.00 1.00 H new ATOM 0 HB2 PRO A 3 -7.408 -4.900 -0.401 1.00 1.00 H new ATOM 0 HB3 PRO A 3 -7.568 -5.228 -2.115 1.00 1.00 H new ATOM 0 HG2 PRO A 3 -5.766 -6.547 -0.096 1.00 1.00 H new ATOM 0 HG3 PRO A 3 -6.705 -7.282 -1.380 1.00 1.00 H new ATOM 0 HD2 PRO A 3 -4.049 -6.874 -1.670 1.00 1.00 H new ATOM 0 HD3 PRO A 3 -5.130 -6.718 -3.040 1.00 1.00 H new ATOM 43 N CYS A 4 -4.618 -3.912 0.484 1.00 1.00 N ATOM 44 CA CYS A 4 -4.189 -3.286 1.727 1.00 1.00 C ATOM 45 C CYS A 4 -3.352 -2.048 1.429 1.00 1.00 C ATOM 46 O CYS A 4 -3.756 -0.926 1.738 1.00 1.00 O ATOM 47 CB CYS A 4 -3.403 -4.295 2.580 1.00 1.00 C ATOM 48 SG CYS A 4 -2.152 -3.567 3.693 1.00 1.00 S ATOM 0 H CYS A 4 -4.228 -4.841 0.325 1.00 1.00 H new ATOM 0 HA CYS A 4 -5.066 -2.973 2.293 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -4.110 -4.867 3.180 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -2.906 -5.000 1.914 1.00 1.00 H new ATOM 53 N GLU A 5 -2.194 -2.254 0.815 1.00 1.00 N ATOM 54 CA GLU A 5 -1.315 -1.147 0.463 1.00 1.00 C ATOM 55 C GLU A 5 -2.052 -0.157 -0.434 1.00 1.00 C ATOM 56 O GLU A 5 -1.756 1.035 -0.431 1.00 1.00 O ATOM 57 CB GLU A 5 -0.057 -1.665 -0.238 1.00 1.00 C ATOM 58 CG GLU A 5 0.644 -2.783 0.516 1.00 1.00 C ATOM 59 CD GLU A 5 1.178 -3.861 -0.406 1.00 1.00 C ATOM 60 OE1 GLU A 5 1.552 -3.531 -1.551 1.00 1.00 O ATOM 61 OE2 GLU A 5 1.223 -5.036 0.017 1.00 1.00 O ATOM 0 H GLU A 5 -1.843 -3.174 0.551 1.00 1.00 H new ATOM 0 HA GLU A 5 -1.014 -0.636 1.378 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.326 -2.022 -1.232 1.00 1.00 H new ATOM 0 HB3 GLU A 5 0.640 -0.838 -0.374 1.00 1.00 H new ATOM 0 HG2 GLU A 5 1.467 -2.365 1.096 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -0.052 -3.229 1.226 1.00 1.00 H new ATOM 68 N GLU A 6 -3.029 -0.661 -1.191 1.00 1.00 N ATOM 69 CA GLU A 6 -3.818 0.179 -2.077 1.00 1.00 C ATOM 70 C GLU A 6 -4.733 1.089 -1.265 1.00 1.00 C ATOM 71 O GLU A 6 -4.747 2.309 -1.451 1.00 1.00 O ATOM 72 CB GLU A 6 -4.637 -0.694 -3.033 1.00 1.00 C ATOM 73 CG GLU A 6 -5.734 0.057 -3.764 1.00 1.00 C ATOM 74 CD GLU A 6 -5.894 -0.393 -5.203 1.00 1.00 C ATOM 75 OE1 GLU A 6 -5.074 0.023 -6.049 1.00 1.00 O ATOM 76 OE2 GLU A 6 -6.837 -1.162 -5.483 1.00 1.00 O ATOM 0 H GLU A 6 -3.288 -1.647 -1.204 1.00 1.00 H new ATOM 0 HA GLU A 6 -3.146 0.804 -2.665 1.00 1.00 H new ATOM 0 HB2 GLU A 6 -3.966 -1.141 -3.766 1.00 1.00 H new ATOM 0 HB3 GLU A 6 -5.084 -1.513 -2.469 1.00 1.00 H new ATOM 0 HG2 GLU A 6 -6.678 -0.083 -3.237 1.00 1.00 H new ATOM 0 HG3 GLU A 6 -5.513 1.124 -3.744 1.00 1.00 H new ATOM 83 N VAL A 7 -5.481 0.487 -0.348 1.00 1.00 N ATOM 84 CA VAL A 7 -6.384 1.236 0.509 1.00 1.00 C ATOM 85 C VAL A 7 -5.588 2.179 1.396 1.00 1.00 C ATOM 86 O VAL A 7 -6.038 3.277 1.727 1.00 1.00 O ATOM 87 CB VAL A 7 -7.231 0.294 1.380 1.00 1.00 C ATOM 88 CG1 VAL A 7 -8.041 1.074 2.406 1.00 1.00 C ATOM 89 CG2 VAL A 7 -8.140 -0.560 0.511 1.00 1.00 C ATOM 0 H VAL A 7 -5.478 -0.519 -0.181 1.00 1.00 H new ATOM 0 HA VAL A 7 -7.058 1.811 -0.126 1.00 1.00 H new ATOM 0 HB VAL A 7 -6.554 -0.365 1.923 1.00 1.00 H new ATOM 0 HG11 VAL A 7 -8.630 0.381 3.007 1.00 1.00 H new ATOM 0 HG12 VAL A 7 -7.366 1.633 3.054 1.00 1.00 H new ATOM 0 HG13 VAL A 7 -8.708 1.767 1.893 1.00 1.00 H new ATOM 0 HG21 VAL A 7 -8.732 -1.221 1.144 1.00 1.00 H new ATOM 0 HG22 VAL A 7 -8.805 0.085 -0.063 1.00 1.00 H new ATOM 0 HG23 VAL A 7 -7.535 -1.157 -0.171 1.00 1.00 H new ATOM 99 N CYS A 8 -4.390 1.740 1.760 1.00 1.00 N ATOM 100 CA CYS A 8 -3.501 2.532 2.593 1.00 1.00 C ATOM 101 C CYS A 8 -2.825 3.606 1.750 1.00 1.00 C ATOM 102 O CYS A 8 -2.571 4.713 2.224 1.00 1.00 O ATOM 103 CB CYS A 8 -2.473 1.613 3.266 1.00 1.00 C ATOM 104 SG CYS A 8 -0.783 2.282 3.399 1.00 1.00 S ATOM 0 H CYS A 8 -4.012 0.833 1.488 1.00 1.00 H new ATOM 0 HA CYS A 8 -4.072 3.031 3.376 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -2.829 1.373 4.268 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -2.431 0.677 2.710 1.00 1.00 H new ATOM 109 N ILE A 9 -2.553 3.279 0.492 1.00 1.00 N ATOM 110 CA ILE A 9 -1.927 4.224 -0.418 1.00 1.00 C ATOM 111 C ILE A 9 -2.848 5.419 -0.630 1.00 1.00 C ATOM 112 O ILE A 9 -2.407 6.565 -0.648 1.00 1.00 O ATOM 113 CB ILE A 9 -1.583 3.563 -1.772 1.00 1.00 C ATOM 114 CG1 ILE A 9 -0.169 2.987 -1.717 1.00 1.00 C ATOM 115 CG2 ILE A 9 -1.705 4.555 -2.925 1.00 1.00 C ATOM 116 CD1 ILE A 9 -0.035 1.657 -2.416 1.00 1.00 C ATOM 0 H ILE A 9 -2.757 2.368 0.082 1.00 1.00 H new ATOM 0 HA ILE A 9 -0.992 4.562 0.030 1.00 1.00 H new ATOM 0 HB ILE A 9 -2.297 2.759 -1.951 1.00 1.00 H new ATOM 0 HG12 ILE A 9 0.522 3.698 -2.169 1.00 1.00 H new ATOM 0 HG13 ILE A 9 0.128 2.873 -0.675 1.00 1.00 H new ATOM 0 HG21 ILE A 9 -1.456 4.056 -3.862 1.00 1.00 H new ATOM 0 HG22 ILE A 9 -2.727 4.931 -2.975 1.00 1.00 H new ATOM 0 HG23 ILE A 9 -1.019 5.387 -2.763 1.00 1.00 H new ATOM 0 HD11 ILE A 9 0.994 1.307 -2.338 1.00 1.00 H new ATOM 0 HD12 ILE A 9 -0.701 0.932 -1.949 1.00 1.00 H new ATOM 0 HD13 ILE A 9 -0.301 1.770 -3.467 1.00 1.00 H new ATOM 128 N GLN A 10 -4.137 5.138 -0.776 1.00 1.00 N ATOM 129 CA GLN A 10 -5.124 6.191 -0.971 1.00 1.00 C ATOM 130 C GLN A 10 -5.235 7.072 0.274 1.00 1.00 C ATOM 131 O GLN A 10 -5.791 8.169 0.219 1.00 1.00 O ATOM 132 CB GLN A 10 -6.489 5.586 -1.305 1.00 1.00 C ATOM 133 CG GLN A 10 -6.511 4.826 -2.621 1.00 1.00 C ATOM 134 CD GLN A 10 -7.799 4.053 -2.825 1.00 1.00 C ATOM 135 OE1 GLN A 10 -7.780 2.862 -3.136 1.00 1.00 O ATOM 136 NE2 GLN A 10 -8.930 4.729 -2.650 1.00 1.00 N ATOM 0 H GLN A 10 -4.522 4.193 -0.763 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.796 6.811 -1.805 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -6.785 4.912 -0.501 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.231 6.383 -1.343 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -6.378 5.528 -3.444 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -5.668 4.136 -2.652 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.900 5.715 -2.392 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.828 4.261 -2.773 1.00 1.00 H new ATOM 145 N HIS A 11 -4.708 6.584 1.398 1.00 1.00 N ATOM 146 CA HIS A 11 -4.759 7.333 2.650 1.00 1.00 C ATOM 147 C HIS A 11 -3.417 7.989 2.965 1.00 1.00 C ATOM 148 O HIS A 11 -3.358 9.172 3.302 1.00 1.00 O ATOM 149 CB HIS A 11 -5.165 6.411 3.801 1.00 1.00 C ATOM 150 CG HIS A 11 -6.633 6.123 3.851 1.00 1.00 C ATOM 151 ND1 HIS A 11 -7.300 5.814 5.018 1.00 1.00 N ATOM 152 CD2 HIS A 11 -7.566 6.098 2.870 1.00 1.00 C ATOM 153 CE1 HIS A 11 -8.577 5.610 4.752 1.00 1.00 C ATOM 154 NE2 HIS A 11 -8.766 5.777 3.456 1.00 1.00 N ATOM 0 H HIS A 11 -4.244 5.678 1.465 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.504 8.121 2.534 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -4.622 5.470 3.710 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -4.860 6.865 4.744 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -7.398 6.294 1.821 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -9.338 5.350 5.473 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -9.658 5.683 2.969 1.00 1.00 H new ATOM 163 N THR A 12 -2.347 7.213 2.866 1.00 1.00 N ATOM 164 CA THR A 12 -1.006 7.715 3.154 1.00 1.00 C ATOM 165 C THR A 12 -0.274 8.113 1.877 1.00 1.00 C ATOM 166 O THR A 12 0.439 9.116 1.844 1.00 1.00 O ATOM 167 CB THR A 12 -0.209 6.664 3.941 1.00 1.00 C ATOM 168 OG1 THR A 12 0.716 7.287 4.811 1.00 1.00 O ATOM 169 CG2 THR A 12 0.565 5.683 3.080 1.00 1.00 C ATOM 0 H THR A 12 -2.379 6.232 2.588 1.00 1.00 H new ATOM 0 HA THR A 12 -1.101 8.613 3.765 1.00 1.00 H new ATOM 0 HB THR A 12 -0.967 6.102 4.487 1.00 1.00 H new ATOM 0 HG1 THR A 12 1.213 6.602 5.305 1.00 1.00 H new ATOM 0 HG21 THR A 12 1.097 4.979 3.720 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.127 5.138 2.437 1.00 1.00 H new ATOM 0 HG23 THR A 12 1.281 6.226 2.464 1.00 1.00 H new ATOM 177 N GLY A 13 -0.458 7.323 0.829 1.00 1.00 N ATOM 178 CA GLY A 13 0.185 7.606 -0.436 1.00 1.00 C ATOM 179 C GLY A 13 1.524 6.910 -0.587 1.00 1.00 C ATOM 180 O GLY A 13 1.908 6.527 -1.691 1.00 1.00 O ATOM 0 H GLY A 13 -1.044 6.488 0.834 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -0.473 7.298 -1.249 1.00 1.00 H new ATOM 0 HA3 GLY A 13 0.328 8.682 -0.532 1.00 1.00 H new ATOM 184 N ASP A 14 2.239 6.748 0.522 1.00 1.00 N ATOM 185 CA ASP A 14 3.543 6.096 0.498 1.00 1.00 C ATOM 186 C ASP A 14 3.409 4.621 0.148 1.00 1.00 C ATOM 187 O ASP A 14 3.283 3.754 1.020 1.00 1.00 O ATOM 188 CB ASP A 14 4.246 6.270 1.834 1.00 1.00 C ATOM 189 CG ASP A 14 5.752 6.142 1.718 1.00 1.00 C ATOM 190 OD1 ASP A 14 6.219 5.420 0.812 1.00 1.00 O ATOM 191 OD2 ASP A 14 6.465 6.766 2.532 1.00 1.00 O ATOM 0 H ASP A 14 1.938 7.058 1.446 1.00 1.00 H new ATOM 0 HA ASP A 14 4.147 6.570 -0.276 1.00 1.00 H new ATOM 0 HB2 ASP A 14 3.998 7.248 2.247 1.00 1.00 H new ATOM 0 HB3 ASP A 14 3.874 5.524 2.537 1.00 1.00 H new ATOM 196 N VAL A 15 3.433 4.362 -1.147 1.00 1.00 N ATOM 197 CA VAL A 15 3.309 3.012 -1.675 1.00 1.00 C ATOM 198 C VAL A 15 4.384 2.089 -1.121 1.00 1.00 C ATOM 199 O VAL A 15 4.099 1.210 -0.312 1.00 1.00 O ATOM 200 CB VAL A 15 3.386 3.018 -3.210 1.00 1.00 C ATOM 201 CG1 VAL A 15 3.261 1.608 -3.769 1.00 1.00 C ATOM 202 CG2 VAL A 15 2.321 3.929 -3.798 1.00 1.00 C ATOM 0 H VAL A 15 3.539 5.080 -1.864 1.00 1.00 H new ATOM 0 HA VAL A 15 2.335 2.636 -1.361 1.00 1.00 H new ATOM 0 HB VAL A 15 4.363 3.406 -3.497 1.00 1.00 H new ATOM 0 HG11 VAL A 15 3.319 1.641 -4.857 1.00 1.00 H new ATOM 0 HG12 VAL A 15 4.071 0.990 -3.382 1.00 1.00 H new ATOM 0 HG13 VAL A 15 2.304 1.181 -3.469 1.00 1.00 H new ATOM 0 HG21 VAL A 15 2.393 3.919 -4.886 1.00 1.00 H new ATOM 0 HG22 VAL A 15 1.334 3.577 -3.497 1.00 1.00 H new ATOM 0 HG23 VAL A 15 2.470 4.946 -3.434 1.00 1.00 H new ATOM 212 N LYS A 16 5.617 2.290 -1.569 1.00 1.00 N ATOM 213 CA LYS A 16 6.740 1.468 -1.125 1.00 1.00 C ATOM 214 C LYS A 16 6.726 1.282 0.387 1.00 1.00 C ATOM 215 O LYS A 16 7.157 0.249 0.899 1.00 1.00 O ATOM 216 CB LYS A 16 8.064 2.095 -1.562 1.00 1.00 C ATOM 217 CG LYS A 16 8.205 2.237 -3.068 1.00 1.00 C ATOM 218 CD LYS A 16 9.337 3.182 -3.435 1.00 1.00 C ATOM 219 CE LYS A 16 9.326 3.518 -4.917 1.00 1.00 C ATOM 220 NZ LYS A 16 9.947 2.439 -5.735 1.00 1.00 N ATOM 0 H LYS A 16 5.867 3.016 -2.241 1.00 1.00 H new ATOM 0 HA LYS A 16 6.638 0.487 -1.589 1.00 1.00 H new ATOM 0 HB2 LYS A 16 8.159 3.079 -1.103 1.00 1.00 H new ATOM 0 HB3 LYS A 16 8.886 1.487 -1.185 1.00 1.00 H new ATOM 0 HG2 LYS A 16 8.389 1.258 -3.511 1.00 1.00 H new ATOM 0 HG3 LYS A 16 7.270 2.607 -3.489 1.00 1.00 H new ATOM 0 HD2 LYS A 16 9.249 4.099 -2.853 1.00 1.00 H new ATOM 0 HD3 LYS A 16 10.292 2.727 -3.171 1.00 1.00 H new ATOM 0 HE2 LYS A 16 8.299 3.677 -5.246 1.00 1.00 H new ATOM 0 HE3 LYS A 16 9.862 4.453 -5.081 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 9.920 2.706 -6.740 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 10.935 2.304 -5.439 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 9.420 1.553 -5.598 1.00 1.00 H new ATOM 234 N ALA A 17 6.223 2.284 1.099 1.00 1.00 N ATOM 235 CA ALA A 17 6.151 2.215 2.549 1.00 1.00 C ATOM 236 C ALA A 17 5.188 1.126 2.987 1.00 1.00 C ATOM 237 O ALA A 17 5.561 0.221 3.733 1.00 1.00 O ATOM 238 CB ALA A 17 5.737 3.555 3.131 1.00 1.00 C ATOM 0 H ALA A 17 5.861 3.148 0.696 1.00 1.00 H new ATOM 0 HA ALA A 17 7.144 1.969 2.926 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.689 3.481 4.217 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.467 4.314 2.851 1.00 1.00 H new ATOM 0 HB3 ALA A 17 4.757 3.833 2.743 1.00 1.00 H new ATOM 244 N CYS A 18 3.949 1.206 2.515 1.00 1.00 N ATOM 245 CA CYS A 18 2.954 0.204 2.867 1.00 1.00 C ATOM 246 C CYS A 18 3.308 -1.138 2.245 1.00 1.00 C ATOM 247 O CYS A 18 2.977 -2.194 2.780 1.00 1.00 O ATOM 248 CB CYS A 18 1.568 0.632 2.407 1.00 1.00 C ATOM 249 SG CYS A 18 0.330 0.621 3.741 1.00 1.00 S ATOM 0 H CYS A 18 3.614 1.944 1.896 1.00 1.00 H new ATOM 0 HA CYS A 18 2.948 0.104 3.952 1.00 1.00 H new ATOM 0 HB2 CYS A 18 1.627 1.635 1.984 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.237 -0.032 1.608 1.00 1.00 H new ATOM 254 N GLU A 19 3.979 -1.082 1.105 1.00 1.00 N ATOM 255 CA GLU A 19 4.387 -2.286 0.390 1.00 1.00 C ATOM 256 C GLU A 19 5.166 -3.223 1.305 1.00 1.00 C ATOM 257 O GLU A 19 4.928 -4.431 1.327 1.00 1.00 O ATOM 258 CB GLU A 19 5.238 -1.918 -0.818 1.00 1.00 C ATOM 259 CG GLU A 19 4.445 -1.342 -1.967 1.00 1.00 C ATOM 260 CD GLU A 19 4.632 -2.115 -3.259 1.00 1.00 C ATOM 261 OE1 GLU A 19 4.004 -3.183 -3.408 1.00 1.00 O ATOM 262 OE2 GLU A 19 5.407 -1.650 -4.120 1.00 1.00 O ATOM 0 H GLU A 19 4.255 -0.211 0.651 1.00 1.00 H new ATOM 0 HA GLU A 19 3.488 -2.801 0.052 1.00 1.00 H new ATOM 0 HB2 GLU A 19 5.994 -1.195 -0.512 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.767 -2.806 -1.163 1.00 1.00 H new ATOM 0 HG2 GLU A 19 3.387 -1.334 -1.704 1.00 1.00 H new ATOM 0 HG3 GLU A 19 4.742 -0.305 -2.123 1.00 1.00 H new ATOM 269 N GLU A 20 6.098 -2.653 2.059 1.00 1.00 N ATOM 270 CA GLU A 20 6.919 -3.430 2.981 1.00 1.00 C ATOM 271 C GLU A 20 6.259 -3.525 4.353 1.00 1.00 C ATOM 272 O GLU A 20 6.439 -4.506 5.074 1.00 1.00 O ATOM 273 CB GLU A 20 8.308 -2.804 3.111 1.00 1.00 C ATOM 274 CG GLU A 20 9.242 -3.147 1.962 1.00 1.00 C ATOM 275 CD GLU A 20 10.697 -2.884 2.295 1.00 1.00 C ATOM 276 OE1 GLU A 20 11.040 -1.718 2.581 1.00 1.00 O ATOM 277 OE2 GLU A 20 11.494 -3.845 2.268 1.00 1.00 O ATOM 0 H GLU A 20 6.305 -1.654 2.050 1.00 1.00 H new ATOM 0 HA GLU A 20 7.019 -4.438 2.577 1.00 1.00 H new ATOM 0 HB2 GLU A 20 8.204 -1.721 3.173 1.00 1.00 H new ATOM 0 HB3 GLU A 20 8.760 -3.135 4.046 1.00 1.00 H new ATOM 0 HG2 GLU A 20 9.118 -4.197 1.699 1.00 1.00 H new ATOM 0 HG3 GLU A 20 8.963 -2.563 1.085 1.00 1.00 H new ATOM 284 N ALA A 21 5.497 -2.495 4.710 1.00 1.00 N ATOM 285 CA ALA A 21 4.812 -2.460 5.998 1.00 1.00 C ATOM 286 C ALA A 21 3.602 -3.391 6.013 1.00 1.00 C ATOM 287 O ALA A 21 3.137 -3.800 7.077 1.00 1.00 O ATOM 288 CB ALA A 21 4.386 -1.037 6.329 1.00 1.00 C ATOM 0 H ALA A 21 5.339 -1.674 4.126 1.00 1.00 H new ATOM 0 HA ALA A 21 5.511 -2.809 6.758 1.00 1.00 H new ATOM 0 HB1 ALA A 21 3.876 -1.025 7.292 1.00 1.00 H new ATOM 0 HB2 ALA A 21 5.266 -0.395 6.376 1.00 1.00 H new ATOM 0 HB3 ALA A 21 3.710 -0.670 5.556 1.00 1.00 H new ATOM 294 N CYS A 22 3.095 -3.723 4.829 1.00 1.00 N ATOM 295 CA CYS A 22 1.938 -4.605 4.714 1.00 1.00 C ATOM 296 C CYS A 22 2.340 -5.958 4.137 1.00 1.00 C ATOM 297 O CYS A 22 1.741 -6.984 4.459 1.00 1.00 O ATOM 298 CB CYS A 22 0.860 -3.964 3.836 1.00 1.00 C ATOM 299 SG CYS A 22 -0.666 -4.951 3.705 1.00 1.00 S ATOM 0 H CYS A 22 3.466 -3.395 3.937 1.00 1.00 H new ATOM 0 HA CYS A 22 1.534 -4.761 5.714 1.00 1.00 H new ATOM 0 HB2 CYS A 22 0.613 -2.982 4.239 1.00 1.00 H new ATOM 0 HB3 CYS A 22 1.266 -3.805 2.837 1.00 1.00 H new ATOM 304 N GLN A 23 3.359 -5.953 3.283 1.00 1.00 N ATOM 305 CA GLN A 23 3.841 -7.182 2.662 1.00 1.00 C ATOM 306 C GLN A 23 2.742 -7.840 1.833 1.00 1.00 C ATOM 307 O GLN A 23 1.585 -7.373 1.908 1.00 1.00 O ATOM 308 CB GLN A 23 4.342 -8.155 3.730 1.00 1.00 C ATOM 309 CG GLN A 23 5.356 -7.543 4.682 1.00 1.00 C ATOM 310 CD GLN A 23 6.295 -8.575 5.274 1.00 1.00 C ATOM 311 OE1 GLN A 23 7.496 -8.565 5.005 1.00 1.00 O ATOM 312 NE2 GLN A 23 5.751 -9.473 6.087 1.00 1.00 N ATOM 313 OXT GLN A 23 3.047 -8.815 1.116 1.00 1.00 O ATOM 0 H GLN A 23 3.866 -5.113 3.006 1.00 1.00 H new ATOM 0 HA GLN A 23 4.667 -6.925 1.999 1.00 1.00 H new ATOM 0 HB2 GLN A 23 3.491 -8.521 4.305 1.00 1.00 H new ATOM 0 HB3 GLN A 23 4.791 -9.019 3.241 1.00 1.00 H new ATOM 0 HG2 GLN A 23 5.938 -6.789 4.152 1.00 1.00 H new ATOM 0 HG3 GLN A 23 4.830 -7.031 5.488 1.00 1.00 H new ATOM 0 HE21 GLN A 23 4.750 -9.444 6.282 1.00 1.00 H new ATOM 0 HE22 GLN A 23 6.334 -10.192 6.516 1.00 1.00 H new TER 322 GLN A 23