USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=4 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+ -161:sc= -1.67 (180deg=-1.69) USER MOD Single : A 4 ASN :FLIP amide:sc= -6.4! C(o=-12!,f=-6.4!) USER MOD Single : A 9 ASN :FLIP amide:sc= -3.45! C(o=-7.8!,f=-3.4!) USER MOD Single : A 12 SER OG : rot -87:sc= 0.49 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.148 12.412 1.700 1.00 0.00 N ATOM 2 CA GLY A 1 11.417 12.074 1.047 1.00 0.00 C ATOM 3 C GLY A 1 11.211 11.312 -0.260 1.00 0.00 C ATOM 4 O GLY A 1 11.245 11.894 -1.344 1.00 0.00 O ATOM 0 H2 GLY A 1 10.303 13.181 2.383 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.975 12.989 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.023 11.472 1.724 1.00 0.00 H new ATOM 8 N ARG A 2 11.020 10.001 -0.151 1.00 0.00 N ATOM 9 CA ARG A 2 10.836 9.155 -1.320 1.00 0.00 C ATOM 10 C ARG A 2 9.689 9.687 -2.194 1.00 0.00 C ATOM 11 O ARG A 2 8.761 10.313 -1.695 1.00 0.00 O ATOM 12 CB ARG A 2 10.551 7.703 -0.870 1.00 0.00 C ATOM 13 CG ARG A 2 9.805 7.704 0.481 1.00 0.00 C ATOM 14 CD ARG A 2 10.801 7.767 1.663 1.00 0.00 C ATOM 15 NE ARG A 2 11.068 6.417 2.157 1.00 0.00 N ATOM 16 CZ ARG A 2 12.230 6.098 2.730 1.00 0.00 C ATOM 17 NH1 ARG A 2 12.432 4.880 3.152 1.00 0.00 N ATOM 18 NH2 ARG A 2 13.164 6.999 2.880 1.00 0.00 N ATOM 0 H ARG A 2 10.989 9.503 0.738 1.00 0.00 H new ATOM 0 HA ARG A 2 11.748 9.168 -1.917 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.953 7.191 -1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.487 7.152 -0.777 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.127 8.556 0.526 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.193 6.806 0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.731 8.238 1.343 1.00 0.00 H new ATOM 0 HD3 ARG A 2 10.391 8.383 2.464 1.00 0.00 H new ATOM 0 HE ARG A 2 10.348 5.701 2.061 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.703 4.175 3.043 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.319 4.633 3.590 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.008 7.954 2.558 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.050 6.747 3.319 1.00 0.00 H new ATOM 32 N PRO A 3 9.743 9.454 -3.482 1.00 0.00 N ATOM 33 CA PRO A 3 8.691 9.932 -4.435 1.00 0.00 C ATOM 34 C PRO A 3 7.332 9.277 -4.183 1.00 0.00 C ATOM 35 O PRO A 3 7.089 8.151 -4.617 1.00 0.00 O ATOM 36 CB PRO A 3 9.253 9.543 -5.816 1.00 0.00 C ATOM 37 CG PRO A 3 10.192 8.411 -5.540 1.00 0.00 C ATOM 38 CD PRO A 3 10.801 8.706 -4.173 1.00 0.00 C ATOM 0 HA PRO A 3 8.500 11.000 -4.333 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.457 9.240 -6.496 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.770 10.381 -6.283 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.665 7.457 -5.537 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.964 8.346 -6.307 1.00 0.00 H new ATOM 0 HD2 PRO A 3 11.058 7.790 -3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 3 11.716 9.292 -4.259 1.00 0.00 H new ATOM 46 N ASN A 4 6.452 10.001 -3.497 1.00 0.00 N ATOM 47 CA ASN A 4 5.114 9.496 -3.202 1.00 0.00 C ATOM 48 C ASN A 4 4.276 10.576 -2.514 1.00 0.00 C ATOM 49 O ASN A 4 4.183 11.706 -2.998 1.00 0.00 O ATOM 50 CB ASN A 4 5.195 8.259 -2.300 1.00 0.00 C ATOM 51 CG ASN A 4 3.862 7.515 -2.323 1.00 0.00 C ATOM 52 OD1 ASN A 4 3.061 7.595 -1.296 1.00 0.00 O flip ATOM 53 ND2 ASN A 4 3.538 6.850 -3.306 1.00 0.00 N flip ATOM 0 H ASN A 4 6.640 10.936 -3.136 1.00 0.00 H new ATOM 0 HA ASN A 4 4.639 9.220 -4.144 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.995 7.601 -2.640 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.439 8.556 -1.280 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.164 6.788 -4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.643 6.361 -3.318 1.00 0.00 H new ATOM 60 N TRP A 5 3.671 10.220 -1.383 1.00 0.00 N ATOM 61 CA TRP A 5 2.844 11.156 -0.629 1.00 0.00 C ATOM 62 C TRP A 5 2.660 10.662 0.803 1.00 0.00 C ATOM 63 O TRP A 5 1.834 9.789 1.065 1.00 0.00 O ATOM 64 CB TRP A 5 1.479 11.305 -1.305 1.00 0.00 C ATOM 65 CG TRP A 5 0.844 9.959 -1.445 1.00 0.00 C ATOM 66 CD1 TRP A 5 1.105 9.078 -2.438 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.151 9.327 -0.587 1.00 0.00 C ATOM 68 NE1 TRP A 5 0.336 7.945 -2.243 1.00 0.00 N ATOM 69 CE2 TRP A 5 -0.455 8.050 -1.117 1.00 0.00 C ATOM 70 CE3 TRP A 5 -0.812 9.733 0.586 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.382 7.206 -0.503 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -1.745 8.886 1.205 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.030 7.625 0.662 1.00 0.00 C ATOM 0 H TRP A 5 3.739 9.290 -0.969 1.00 0.00 H new ATOM 0 HA TRP A 5 3.342 12.125 -0.607 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.839 11.962 -0.716 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.595 11.768 -2.285 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.800 9.234 -3.250 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.352 7.131 -2.857 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.601 10.702 1.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.597 6.236 -0.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.247 9.208 2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.749 6.979 1.143 1.00 0.00 H new ATOM 84 N GLY A 6 3.442 11.223 1.725 1.00 0.00 N ATOM 85 CA GLY A 6 3.365 10.831 3.135 1.00 0.00 C ATOM 86 C GLY A 6 3.516 12.036 4.048 1.00 0.00 C ATOM 87 O GLY A 6 3.254 13.170 3.650 1.00 0.00 O ATOM 0 H GLY A 6 4.133 11.946 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.410 10.342 3.328 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.146 10.103 3.356 1.00 0.00 H new ATOM 91 N PHE A 7 3.935 11.774 5.279 1.00 0.00 N ATOM 92 CA PHE A 7 4.113 12.836 6.253 1.00 0.00 C ATOM 93 C PHE A 7 5.237 13.780 5.834 1.00 0.00 C ATOM 94 O PHE A 7 5.130 14.990 6.033 1.00 0.00 O ATOM 95 CB PHE A 7 4.420 12.249 7.634 1.00 0.00 C ATOM 96 CG PHE A 7 3.170 11.618 8.218 1.00 0.00 C ATOM 97 CD1 PHE A 7 2.626 10.464 7.637 1.00 0.00 C ATOM 98 CD2 PHE A 7 2.561 12.182 9.349 1.00 0.00 C ATOM 99 CE1 PHE A 7 1.478 9.878 8.186 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.413 11.595 9.894 1.00 0.00 C ATOM 101 CZ PHE A 7 0.872 10.443 9.313 1.00 0.00 C ATOM 0 H PHE A 7 4.156 10.840 5.623 1.00 0.00 H new ATOM 0 HA PHE A 7 3.183 13.403 6.303 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.211 11.503 7.554 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.787 13.032 8.298 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.092 10.027 6.766 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.978 13.070 9.800 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.060 8.988 7.738 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.945 12.032 10.764 1.00 0.00 H new ATOM 0 HZ PHE A 7 -0.013 9.990 9.735 1.00 0.00 H new ATOM 111 N GLU A 8 6.322 13.244 5.265 1.00 0.00 N ATOM 112 CA GLU A 8 7.422 14.111 4.862 1.00 0.00 C ATOM 113 C GLU A 8 7.044 14.974 3.661 1.00 0.00 C ATOM 114 O GLU A 8 6.321 14.531 2.768 1.00 0.00 O ATOM 115 CB GLU A 8 8.678 13.312 4.515 1.00 0.00 C ATOM 116 CG GLU A 8 8.402 12.285 3.410 1.00 0.00 C ATOM 117 CD GLU A 8 9.735 11.815 2.822 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.390 10.942 3.389 1.00 0.00 O ATOM 0 H GLU A 8 6.457 12.250 5.080 1.00 0.00 H new ATOM 0 HA GLU A 8 7.632 14.752 5.718 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.466 13.992 4.192 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.043 12.801 5.406 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.849 11.437 3.814 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.782 12.728 2.631 1.00 0.00 H new ATOM 125 N ASN A 9 7.558 16.202 3.632 1.00 0.00 N ATOM 126 CA ASN A 9 7.286 17.099 2.516 1.00 0.00 C ATOM 127 C ASN A 9 5.796 17.103 2.174 1.00 0.00 C ATOM 128 O ASN A 9 5.385 17.606 1.127 1.00 0.00 O ATOM 129 CB ASN A 9 8.114 16.628 1.314 1.00 0.00 C ATOM 130 CG ASN A 9 7.664 17.304 0.025 1.00 0.00 C ATOM 131 OD1 ASN A 9 6.790 16.704 -0.741 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 8.114 18.405 -0.291 1.00 0.00 N flip ATOM 0 H ASN A 9 8.157 16.593 4.359 1.00 0.00 H new ATOM 0 HA ASN A 9 7.561 18.119 2.784 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.168 16.844 1.490 1.00 0.00 H new ATOM 0 HB3 ASN A 9 8.023 15.547 1.210 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.795 18.869 0.310 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.806 18.854 -1.154 1.00 0.00 H new ATOM 139 N ASP A 10 4.987 16.537 3.058 1.00 0.00 N ATOM 140 CA ASP A 10 3.549 16.480 2.831 1.00 0.00 C ATOM 141 C ASP A 10 3.248 16.096 1.382 1.00 0.00 C ATOM 142 O ASP A 10 2.145 16.321 0.888 1.00 0.00 O ATOM 143 CB ASP A 10 2.905 17.831 3.152 1.00 0.00 C ATOM 144 CG ASP A 10 3.352 18.888 2.147 1.00 0.00 C ATOM 145 OD1 ASP A 10 4.442 19.411 2.310 1.00 0.00 O ATOM 146 OD2 ASP A 10 2.596 19.159 1.229 1.00 0.00 O ATOM 0 H ASP A 10 5.298 16.114 3.932 1.00 0.00 H new ATOM 0 HA ASP A 10 3.130 15.720 3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.819 17.737 3.131 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.179 18.141 4.161 1.00 0.00 H new ATOM 151 N TRP A 11 4.240 15.505 0.710 1.00 0.00 N ATOM 152 CA TRP A 11 4.067 15.083 -0.680 1.00 0.00 C ATOM 153 C TRP A 11 5.027 13.935 -1.020 1.00 0.00 C ATOM 154 O TRP A 11 5.274 13.652 -2.192 1.00 0.00 O ATOM 155 CB TRP A 11 4.273 16.286 -1.640 1.00 0.00 C ATOM 156 CG TRP A 11 3.046 16.511 -2.478 1.00 0.00 C ATOM 157 CD1 TRP A 11 2.442 15.567 -3.233 1.00 0.00 C ATOM 158 CD2 TRP A 11 2.275 17.735 -2.656 1.00 0.00 C ATOM 159 NE1 TRP A 11 1.348 16.132 -3.865 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.203 17.465 -3.540 1.00 0.00 C ATOM 161 CE3 TRP A 11 2.399 19.037 -2.142 1.00 0.00 C ATOM 162 CZ2 TRP A 11 0.288 18.454 -3.902 1.00 0.00 C ATOM 163 CZ3 TRP A 11 1.479 20.035 -2.505 1.00 0.00 C ATOM 164 CH2 TRP A 11 0.425 19.744 -3.382 1.00 0.00 C ATOM 0 H TRP A 11 5.161 15.310 1.102 1.00 0.00 H new ATOM 0 HA TRP A 11 3.048 14.717 -0.808 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.496 17.184 -1.064 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.132 16.100 -2.285 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.761 14.540 -3.328 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.725 15.625 -4.494 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.206 19.272 -1.464 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.521 18.224 -4.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.585 21.033 -2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.280 20.515 -3.655 1.00 0.00 H new ATOM 175 N SER A 12 5.540 13.256 0.012 1.00 0.00 N ATOM 176 CA SER A 12 6.439 12.119 -0.193 1.00 0.00 C ATOM 177 C SER A 12 6.241 11.079 0.916 1.00 0.00 C ATOM 178 O SER A 12 5.878 11.421 2.041 1.00 0.00 O ATOM 179 CB SER A 12 7.894 12.595 -0.230 1.00 0.00 C ATOM 180 OG SER A 12 8.205 13.038 -1.544 1.00 0.00 O ATOM 0 H SER A 12 5.349 13.473 0.990 1.00 0.00 H new ATOM 0 HA SER A 12 6.203 11.653 -1.150 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.043 13.404 0.485 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.562 11.785 0.062 1.00 0.00 H new ATOM 0 HG SER A 12 8.510 12.278 -2.082 1.00 0.00 H new ATOM 186 N CYS A 13 6.476 9.809 0.585 1.00 0.00 N ATOM 187 CA CYS A 13 6.315 8.729 1.557 1.00 0.00 C ATOM 188 C CYS A 13 7.314 8.910 2.701 1.00 0.00 C ATOM 189 O CYS A 13 8.379 9.491 2.514 1.00 0.00 O ATOM 190 CB CYS A 13 6.531 7.364 0.863 1.00 0.00 C ATOM 191 SG CYS A 13 4.931 6.607 0.470 1.00 0.00 S ATOM 0 H CYS A 13 6.776 9.505 -0.341 1.00 0.00 H new ATOM 0 HA CYS A 13 5.305 8.758 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.113 7.499 -0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 13 7.105 6.703 1.513 1.00 0.00 H new ATOM 196 N VAL A 14 6.958 8.424 3.886 1.00 0.00 N ATOM 197 CA VAL A 14 7.842 8.548 5.042 1.00 0.00 C ATOM 198 C VAL A 14 8.927 7.474 5.001 1.00 0.00 C ATOM 199 O VAL A 14 10.103 7.753 5.235 1.00 0.00 O ATOM 200 CB VAL A 14 7.038 8.419 6.340 1.00 0.00 C ATOM 201 CG1 VAL A 14 7.833 9.029 7.500 1.00 0.00 C ATOM 202 CG2 VAL A 14 5.709 9.152 6.188 1.00 0.00 C ATOM 0 H VAL A 14 6.076 7.947 4.071 1.00 0.00 H new ATOM 0 HA VAL A 14 8.314 9.530 5.010 1.00 0.00 H new ATOM 0 HB VAL A 14 6.850 7.366 6.548 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.260 8.936 8.422 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.781 8.502 7.608 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.024 10.083 7.296 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.136 9.061 7.111 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.896 10.205 5.979 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.144 8.714 5.365 1.00 0.00 H new ATOM 212 N ARG A 15 8.516 6.236 4.712 1.00 0.00 N ATOM 213 CA ARG A 15 9.451 5.109 4.650 1.00 0.00 C ATOM 214 C ARG A 15 9.101 4.173 3.501 1.00 0.00 C ATOM 215 O ARG A 15 9.662 4.267 2.409 1.00 0.00 O ATOM 216 CB ARG A 15 9.401 4.321 5.961 1.00 0.00 C ATOM 217 CG ARG A 15 10.036 5.150 7.072 1.00 0.00 C ATOM 218 CD ARG A 15 9.939 4.401 8.401 1.00 0.00 C ATOM 219 NE ARG A 15 10.593 5.173 9.456 1.00 0.00 N ATOM 220 CZ ARG A 15 9.945 6.128 10.119 1.00 0.00 C ATOM 221 NH1 ARG A 15 10.560 6.809 11.047 1.00 0.00 N ATOM 222 NH2 ARG A 15 8.697 6.386 9.839 1.00 0.00 N ATOM 0 H ARG A 15 7.546 5.989 4.518 1.00 0.00 H new ATOM 0 HA ARG A 15 10.452 5.510 4.490 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.369 4.081 6.215 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.930 3.374 5.850 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.080 5.353 6.835 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.534 6.114 7.151 1.00 0.00 H new ATOM 0 HD2 ARG A 15 8.893 4.232 8.657 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.408 3.421 8.311 1.00 0.00 H new ATOM 0 HE ARG A 15 11.566 4.976 9.689 1.00 0.00 H new ATOM 0 HH11 ARG A 15 11.536 6.609 11.264 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.064 7.541 11.556 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.217 5.856 9.112 1.00 0.00 H new ATOM 0 HH22 ARG A 15 8.201 7.118 10.348 1.00 0.00 H new ATOM 236 N VAL A 16 8.178 3.257 3.772 1.00 0.00 N ATOM 237 CA VAL A 16 7.738 2.268 2.786 1.00 0.00 C ATOM 238 C VAL A 16 6.256 2.452 2.469 1.00 0.00 C ATOM 239 O VAL A 16 5.651 1.621 1.791 1.00 0.00 O ATOM 240 CB VAL A 16 7.997 0.853 3.341 1.00 0.00 C ATOM 241 CG1 VAL A 16 9.433 0.423 3.021 1.00 0.00 C ATOM 242 CG2 VAL A 16 7.812 0.868 4.863 1.00 0.00 C ATOM 0 H VAL A 16 7.713 3.176 4.676 1.00 0.00 H new ATOM 0 HA VAL A 16 8.300 2.404 1.862 1.00 0.00 H new ATOM 0 HB VAL A 16 7.297 0.154 2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 16 9.610 -0.578 3.416 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.579 0.418 1.941 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.133 1.122 3.479 1.00 0.00 H new ATOM 0 HG21 VAL A 16 7.994 -0.130 5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.517 1.570 5.308 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.794 1.174 5.103 1.00 0.00 H new ATOM 252 N CYS A 17 5.681 3.545 2.961 1.00 0.00 N ATOM 253 CA CYS A 17 4.269 3.838 2.725 1.00 0.00 C ATOM 254 C CYS A 17 3.381 2.816 3.429 1.00 0.00 C ATOM 255 O CYS A 17 2.592 3.222 4.266 1.00 0.00 O ATOM 256 CB CYS A 17 3.974 3.829 1.220 1.00 0.00 C ATOM 257 SG CYS A 17 5.331 4.632 0.331 1.00 0.00 S ATOM 258 OXT CYS A 17 3.502 1.641 3.120 1.00 0.00 O ATOM 0 H CYS A 17 6.168 4.242 3.524 1.00 0.00 H new ATOM 0 HA CYS A 17 4.052 4.827 3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.852 2.804 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.037 4.348 1.020 1.00 0.00 H new