USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.468 (180deg=-0.468) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 9 ASN : amide:sc= -3.17! C(o=-3.2!,f=-1.6!) USER MOD Single : A 12 SER OG : rot -67:sc= 0.91 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.297 11.566 1.687 1.00 0.00 N ATOM 2 CA GLY A 1 11.492 10.987 1.068 1.00 0.00 C ATOM 3 C GLY A 1 11.214 10.552 -0.368 1.00 0.00 C ATOM 4 O GLY A 1 11.777 11.103 -1.315 1.00 0.00 O ATOM 0 H2 GLY A 1 10.516 11.853 2.663 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.301 11.718 1.079 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.828 10.130 1.652 1.00 0.00 H new ATOM 8 N ARG A 2 10.347 9.553 -0.524 1.00 0.00 N ATOM 9 CA ARG A 2 10.001 9.036 -1.849 1.00 0.00 C ATOM 10 C ARG A 2 8.804 9.809 -2.415 1.00 0.00 C ATOM 11 O ARG A 2 8.049 10.424 -1.670 1.00 0.00 O ATOM 12 CB ARG A 2 9.689 7.507 -1.787 1.00 0.00 C ATOM 13 CG ARG A 2 9.627 6.999 -0.339 1.00 0.00 C ATOM 14 CD ARG A 2 8.314 7.437 0.313 1.00 0.00 C ATOM 15 NE ARG A 2 7.182 6.890 -0.426 1.00 0.00 N ATOM 16 CZ ARG A 2 6.898 5.593 -0.384 1.00 0.00 C ATOM 17 NH1 ARG A 2 5.871 5.128 -1.042 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.650 4.782 0.308 1.00 0.00 N ATOM 0 H ARG A 2 9.872 9.086 0.248 1.00 0.00 H new ATOM 0 HA ARG A 2 10.856 9.176 -2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.739 7.309 -2.283 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.455 6.957 -2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.706 5.912 -0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.472 7.389 0.228 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.281 7.097 1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.254 8.525 0.333 1.00 0.00 H new ATOM 0 HE ARG A 2 6.599 7.513 -0.984 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.287 5.761 -1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.653 4.132 -1.010 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.456 5.144 0.817 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.431 3.786 0.340 1.00 0.00 H new ATOM 32 N PRO A 3 8.622 9.783 -3.710 1.00 0.00 N ATOM 33 CA PRO A 3 7.498 10.503 -4.386 1.00 0.00 C ATOM 34 C PRO A 3 6.136 10.125 -3.798 1.00 0.00 C ATOM 35 O PRO A 3 6.052 9.601 -2.688 1.00 0.00 O ATOM 36 CB PRO A 3 7.622 10.080 -5.870 1.00 0.00 C ATOM 37 CG PRO A 3 8.517 8.878 -5.865 1.00 0.00 C ATOM 38 CD PRO A 3 9.456 9.063 -4.678 1.00 0.00 C ATOM 0 HA PRO A 3 7.561 11.583 -4.254 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.646 9.842 -6.294 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.045 10.883 -6.474 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.938 7.960 -5.766 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.076 8.803 -6.798 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.801 8.107 -4.283 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.344 9.634 -4.950 1.00 0.00 H new ATOM 46 N ASN A 4 5.075 10.415 -4.551 1.00 0.00 N ATOM 47 CA ASN A 4 3.715 10.122 -4.105 1.00 0.00 C ATOM 48 C ASN A 4 3.410 10.873 -2.811 1.00 0.00 C ATOM 49 O ASN A 4 4.002 10.594 -1.769 1.00 0.00 O ATOM 50 CB ASN A 4 3.537 8.616 -3.885 1.00 0.00 C ATOM 51 CG ASN A 4 3.897 7.857 -5.157 1.00 0.00 C ATOM 52 OD1 ASN A 4 3.390 8.170 -6.234 1.00 0.00 O ATOM 53 ND2 ASN A 4 4.752 6.871 -5.097 1.00 0.00 N ATOM 0 H ASN A 4 5.132 10.852 -5.471 1.00 0.00 H new ATOM 0 HA ASN A 4 3.021 10.450 -4.879 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.169 8.283 -3.062 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.506 8.401 -3.603 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.000 6.359 -5.944 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.171 6.613 -4.204 1.00 0.00 H new ATOM 60 N TRP A 5 2.486 11.830 -2.886 1.00 0.00 N ATOM 61 CA TRP A 5 2.113 12.624 -1.714 1.00 0.00 C ATOM 62 C TRP A 5 2.038 11.746 -0.463 1.00 0.00 C ATOM 63 O TRP A 5 1.335 10.735 -0.449 1.00 0.00 O ATOM 64 CB TRP A 5 0.753 13.289 -1.947 1.00 0.00 C ATOM 65 CG TRP A 5 -0.297 12.241 -2.127 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.721 11.763 -3.319 1.00 0.00 C ATOM 67 CD2 TRP A 5 -1.066 11.536 -1.107 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.700 10.810 -3.097 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.946 10.634 -1.750 1.00 0.00 C ATOM 70 CE3 TRP A 5 -1.081 11.591 0.298 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.814 9.817 -1.024 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.953 10.768 1.032 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.817 9.884 0.372 1.00 0.00 C ATOM 0 H TRP A 5 1.984 12.074 -3.740 1.00 0.00 H new ATOM 0 HA TRP A 5 2.876 13.387 -1.563 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.501 13.929 -1.101 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.797 13.929 -2.828 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.355 12.074 -4.286 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.181 10.300 -3.838 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.419 12.269 0.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.479 9.138 -1.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.957 10.817 2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.485 9.255 0.942 1.00 0.00 H new ATOM 84 N GLY A 6 2.771 12.132 0.583 1.00 0.00 N ATOM 85 CA GLY A 6 2.779 11.362 1.828 1.00 0.00 C ATOM 86 C GLY A 6 3.004 12.263 3.038 1.00 0.00 C ATOM 87 O GLY A 6 2.404 13.331 3.147 1.00 0.00 O ATOM 0 H GLY A 6 3.361 12.964 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.832 10.834 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.563 10.606 1.785 1.00 0.00 H new ATOM 91 N PHE A 7 3.854 11.813 3.958 1.00 0.00 N ATOM 92 CA PHE A 7 4.135 12.573 5.175 1.00 0.00 C ATOM 93 C PHE A 7 5.326 13.514 4.992 1.00 0.00 C ATOM 94 O PHE A 7 5.161 14.732 4.946 1.00 0.00 O ATOM 95 CB PHE A 7 4.428 11.605 6.318 1.00 0.00 C ATOM 96 CG PHE A 7 3.172 10.852 6.685 1.00 0.00 C ATOM 97 CD1 PHE A 7 2.941 9.577 6.153 1.00 0.00 C ATOM 98 CD2 PHE A 7 2.242 11.426 7.558 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.777 8.878 6.494 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.078 10.726 7.900 1.00 0.00 C ATOM 101 CZ PHE A 7 0.847 9.451 7.368 1.00 0.00 C ATOM 0 H PHE A 7 4.359 10.930 3.885 1.00 0.00 H new ATOM 0 HA PHE A 7 3.258 13.179 5.404 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.209 10.905 6.023 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.801 12.152 7.184 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.660 9.134 5.480 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.421 12.409 7.968 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.597 7.896 6.082 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.359 11.169 8.573 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.049 8.910 7.633 1.00 0.00 H new ATOM 111 N GLU A 8 6.526 12.946 4.898 1.00 0.00 N ATOM 112 CA GLU A 8 7.731 13.757 4.732 1.00 0.00 C ATOM 113 C GLU A 8 7.546 14.767 3.601 1.00 0.00 C ATOM 114 O GLU A 8 6.794 14.520 2.659 1.00 0.00 O ATOM 115 CB GLU A 8 8.937 12.864 4.426 1.00 0.00 C ATOM 116 CG GLU A 8 8.567 11.856 3.351 1.00 0.00 C ATOM 117 CD GLU A 8 9.817 11.135 2.856 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.331 10.227 3.509 1.00 0.00 O ATOM 0 H GLU A 8 6.690 11.940 4.933 1.00 0.00 H new ATOM 0 HA GLU A 8 7.909 14.294 5.664 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.778 13.473 4.093 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.257 12.346 5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.854 11.133 3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.077 12.363 2.520 1.00 0.00 H new ATOM 125 N ASN A 9 8.233 15.905 3.706 1.00 0.00 N ATOM 126 CA ASN A 9 8.133 16.944 2.684 1.00 0.00 C ATOM 127 C ASN A 9 6.676 17.351 2.483 1.00 0.00 C ATOM 128 O ASN A 9 6.353 18.130 1.587 1.00 0.00 O ATOM 129 CB ASN A 9 8.721 16.426 1.368 1.00 0.00 C ATOM 130 CG ASN A 9 8.430 17.390 0.224 1.00 0.00 C ATOM 131 OD1 ASN A 9 9.109 18.406 0.079 1.00 0.00 O ATOM 132 ND2 ASN A 9 7.446 17.133 -0.599 1.00 0.00 N ATOM 0 H ASN A 9 8.858 16.128 4.480 1.00 0.00 H new ATOM 0 HA ASN A 9 8.695 17.819 3.010 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.798 16.295 1.473 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.302 15.446 1.139 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.240 17.776 -1.364 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.885 16.290 -0.476 1.00 0.00 H new ATOM 139 N ASP A 10 5.803 16.814 3.324 1.00 0.00 N ATOM 140 CA ASP A 10 4.381 17.119 3.234 1.00 0.00 C ATOM 141 C ASP A 10 3.818 16.635 1.902 1.00 0.00 C ATOM 142 O ASP A 10 2.638 16.824 1.612 1.00 0.00 O ATOM 143 CB ASP A 10 4.153 18.628 3.375 1.00 0.00 C ATOM 144 CG ASP A 10 2.684 18.910 3.678 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.035 19.526 2.848 1.00 0.00 O ATOM 146 OD2 ASP A 10 2.231 18.505 4.736 1.00 0.00 O ATOM 0 H ASP A 10 6.052 16.168 4.073 1.00 0.00 H new ATOM 0 HA ASP A 10 3.865 16.604 4.044 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.780 19.025 4.173 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.447 19.136 2.456 1.00 0.00 H new ATOM 151 N TRP A 11 4.670 15.997 1.094 1.00 0.00 N ATOM 152 CA TRP A 11 4.237 15.475 -0.206 1.00 0.00 C ATOM 153 C TRP A 11 4.994 14.192 -0.553 1.00 0.00 C ATOM 154 O TRP A 11 5.147 13.855 -1.726 1.00 0.00 O ATOM 155 CB TRP A 11 4.456 16.526 -1.309 1.00 0.00 C ATOM 156 CG TRP A 11 3.559 16.246 -2.478 1.00 0.00 C ATOM 157 CD1 TRP A 11 2.237 16.525 -2.526 1.00 0.00 C ATOM 158 CD2 TRP A 11 3.900 15.646 -3.763 1.00 0.00 C ATOM 159 NE1 TRP A 11 1.743 16.135 -3.760 1.00 0.00 N ATOM 160 CE2 TRP A 11 2.729 15.588 -4.556 1.00 0.00 C ATOM 161 CE3 TRP A 11 5.098 15.152 -4.312 1.00 0.00 C ATOM 162 CZ2 TRP A 11 2.746 15.059 -5.848 1.00 0.00 C ATOM 163 CZ3 TRP A 11 5.118 14.619 -5.612 1.00 0.00 C ATOM 164 CH2 TRP A 11 3.944 14.573 -6.377 1.00 0.00 C ATOM 0 H TRP A 11 5.652 15.831 1.313 1.00 0.00 H new ATOM 0 HA TRP A 11 3.173 15.247 -0.141 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.254 17.523 -0.917 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.498 16.515 -1.630 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.661 16.978 -1.733 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.769 16.239 -4.046 1.00 0.00 H new ATOM 0 HE3 TRP A 11 6.008 15.183 -3.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.839 15.026 -6.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 6.043 14.243 -6.024 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.966 14.162 -7.375 1.00 0.00 H new ATOM 175 N SER A 12 5.443 13.467 0.468 1.00 0.00 N ATOM 176 CA SER A 12 6.149 12.209 0.244 1.00 0.00 C ATOM 177 C SER A 12 5.983 11.301 1.461 1.00 0.00 C ATOM 178 O SER A 12 5.875 11.776 2.591 1.00 0.00 O ATOM 179 CB SER A 12 7.627 12.490 -0.032 1.00 0.00 C ATOM 180 OG SER A 12 7.808 12.730 -1.421 1.00 0.00 O ATOM 0 H SER A 12 5.332 13.725 1.449 1.00 0.00 H new ATOM 0 HA SER A 12 5.728 11.701 -0.623 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.959 13.354 0.544 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.235 11.643 0.285 1.00 0.00 H new ATOM 0 HG SER A 12 7.634 11.905 -1.921 1.00 0.00 H new ATOM 186 N CYS A 13 5.940 9.991 1.225 1.00 0.00 N ATOM 187 CA CYS A 13 5.769 9.035 2.318 1.00 0.00 C ATOM 188 C CYS A 13 7.104 8.799 3.023 1.00 0.00 C ATOM 189 O CYS A 13 8.159 9.170 2.516 1.00 0.00 O ATOM 190 CB CYS A 13 5.190 7.712 1.775 1.00 0.00 C ATOM 191 SG CYS A 13 3.960 7.050 2.934 1.00 0.00 S ATOM 0 H CYS A 13 6.020 9.571 0.299 1.00 0.00 H new ATOM 0 HA CYS A 13 5.067 9.443 3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.731 7.879 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.991 6.988 1.629 1.00 0.00 H new ATOM 196 N VAL A 14 7.052 8.192 4.200 1.00 0.00 N ATOM 197 CA VAL A 14 8.266 7.923 4.974 1.00 0.00 C ATOM 198 C VAL A 14 8.803 6.529 4.646 1.00 0.00 C ATOM 199 O VAL A 14 8.311 5.866 3.732 1.00 0.00 O ATOM 200 CB VAL A 14 7.963 8.021 6.476 1.00 0.00 C ATOM 201 CG1 VAL A 14 7.902 9.494 6.899 1.00 0.00 C ATOM 202 CG2 VAL A 14 6.616 7.353 6.770 1.00 0.00 C ATOM 0 H VAL A 14 6.189 7.876 4.642 1.00 0.00 H new ATOM 0 HA VAL A 14 9.020 8.665 4.711 1.00 0.00 H new ATOM 0 HB VAL A 14 8.752 7.517 7.034 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.687 9.558 7.966 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.860 9.972 6.693 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.116 10.001 6.339 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.401 7.422 7.836 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.830 7.856 6.207 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.658 6.304 6.476 1.00 0.00 H new ATOM 212 N ARG A 15 9.813 6.094 5.394 1.00 0.00 N ATOM 213 CA ARG A 15 10.410 4.779 5.169 1.00 0.00 C ATOM 214 C ARG A 15 9.396 3.677 5.478 1.00 0.00 C ATOM 215 O ARG A 15 8.624 3.784 6.429 1.00 0.00 O ATOM 216 CB ARG A 15 11.640 4.607 6.065 1.00 0.00 C ATOM 217 CG ARG A 15 12.479 3.424 5.573 1.00 0.00 C ATOM 218 CD ARG A 15 13.586 3.131 6.588 1.00 0.00 C ATOM 219 NE ARG A 15 14.510 4.257 6.669 1.00 0.00 N ATOM 220 CZ ARG A 15 15.397 4.491 5.708 1.00 0.00 C ATOM 221 NH1 ARG A 15 16.205 5.511 5.803 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.460 3.702 4.671 1.00 0.00 N ATOM 0 H ARG A 15 10.233 6.627 6.155 1.00 0.00 H new ATOM 0 HA ARG A 15 10.708 4.705 4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 15 12.238 5.518 6.055 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.329 4.440 7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.848 2.545 5.443 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.913 3.652 4.600 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.149 2.939 7.568 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.125 2.229 6.298 1.00 0.00 H new ATOM 0 HE ARG A 15 14.474 4.876 7.479 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.155 6.127 6.614 1.00 0.00 H new ATOM 0 HH12 ARG A 15 16.887 5.692 5.066 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.828 2.905 4.598 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.141 3.882 3.934 1.00 0.00 H new ATOM 236 N VAL A 16 9.399 2.628 4.658 1.00 0.00 N ATOM 237 CA VAL A 16 8.470 1.511 4.837 1.00 0.00 C ATOM 238 C VAL A 16 7.042 1.963 4.552 1.00 0.00 C ATOM 239 O VAL A 16 6.173 1.893 5.421 1.00 0.00 O ATOM 240 CB VAL A 16 8.554 0.948 6.266 1.00 0.00 C ATOM 241 CG1 VAL A 16 7.939 -0.456 6.297 1.00 0.00 C ATOM 242 CG2 VAL A 16 10.020 0.877 6.719 1.00 0.00 C ATOM 0 H VAL A 16 10.032 2.527 3.865 1.00 0.00 H new ATOM 0 HA VAL A 16 8.750 0.726 4.135 1.00 0.00 H new ATOM 0 HB VAL A 16 8.005 1.604 6.942 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.998 -0.857 7.309 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.895 -0.403 5.988 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.486 -1.108 5.616 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.069 0.477 7.732 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.578 0.227 6.045 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.455 1.876 6.702 1.00 0.00 H new ATOM 252 N CYS A 17 6.806 2.433 3.329 1.00 0.00 N ATOM 253 CA CYS A 17 5.479 2.904 2.940 1.00 0.00 C ATOM 254 C CYS A 17 5.260 2.707 1.441 1.00 0.00 C ATOM 255 O CYS A 17 4.116 2.565 1.044 1.00 0.00 O ATOM 256 CB CYS A 17 5.337 4.386 3.298 1.00 0.00 C ATOM 257 SG CYS A 17 3.873 5.081 2.492 1.00 0.00 S ATOM 258 OXT CYS A 17 6.240 2.700 0.715 1.00 0.00 O ATOM 0 H CYS A 17 7.511 2.498 2.595 1.00 0.00 H new ATOM 0 HA CYS A 17 4.727 2.326 3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.256 4.501 4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.228 4.931 2.985 1.00 0.00 H new