USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 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 Set 1.1: A 1 GLY N :NH3+ 180:sc= -1.05 (180deg=0) USER MOD Set 1.2: A 9 ASN :FLIP amide:sc= -5.94! C(o=-28!,f=-11!) USER MOD Set 1.3: A 12 SER OG : rot -26:sc= -4.28! USER MOD Single : A 4 ASN : amide:sc= -0.982! C(o=-0.98!,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.270 11.877 1.594 1.00 0.00 N ATOM 2 CA GLY A 1 11.502 11.390 0.955 1.00 0.00 C ATOM 3 C GLY A 1 11.248 10.817 -0.443 1.00 0.00 C ATOM 4 O GLY A 1 11.986 11.112 -1.383 1.00 0.00 O ATOM 0 H2 GLY A 1 10.494 12.255 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.219 12.208 0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.955 10.622 1.583 1.00 0.00 H new ATOM 8 N ARG A 2 10.214 9.984 -0.575 1.00 0.00 N ATOM 9 CA ARG A 2 9.887 9.359 -1.859 1.00 0.00 C ATOM 10 C ARG A 2 8.699 10.075 -2.532 1.00 0.00 C ATOM 11 O ARG A 2 7.555 9.871 -2.128 1.00 0.00 O ATOM 12 CB ARG A 2 9.525 7.874 -1.646 1.00 0.00 C ATOM 13 CG ARG A 2 8.681 7.689 -0.361 1.00 0.00 C ATOM 14 CD ARG A 2 9.586 7.310 0.820 1.00 0.00 C ATOM 15 NE ARG A 2 10.321 6.082 0.518 1.00 0.00 N ATOM 16 CZ ARG A 2 11.510 5.828 1.063 1.00 0.00 C ATOM 17 NH1 ARG A 2 12.135 4.719 0.772 1.00 0.00 N ATOM 18 NH2 ARG A 2 12.050 6.684 1.888 1.00 0.00 N ATOM 0 H ARG A 2 9.590 9.727 0.189 1.00 0.00 H new ATOM 0 HA ARG A 2 10.761 9.439 -2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.969 7.504 -2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.436 7.280 -1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.143 8.610 -0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.932 6.913 -0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.286 8.120 1.026 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.985 7.171 1.719 1.00 0.00 H new ATOM 0 HE ARG A 2 9.913 5.404 -0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 2 11.713 4.049 0.129 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.045 4.522 1.188 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.561 7.550 2.117 1.00 0.00 H new ATOM 0 HH22 ARG A 2 12.960 6.487 2.304 1.00 0.00 H new ATOM 32 N PRO A 3 8.924 10.889 -3.543 1.00 0.00 N ATOM 33 CA PRO A 3 7.815 11.602 -4.252 1.00 0.00 C ATOM 34 C PRO A 3 6.605 10.697 -4.489 1.00 0.00 C ATOM 35 O PRO A 3 6.580 9.913 -5.439 1.00 0.00 O ATOM 36 CB PRO A 3 8.460 12.023 -5.575 1.00 0.00 C ATOM 37 CG PRO A 3 9.906 12.224 -5.245 1.00 0.00 C ATOM 38 CD PRO A 3 10.235 11.230 -4.122 1.00 0.00 C ATOM 0 HA PRO A 3 7.423 12.440 -3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 3 8.331 11.257 -6.340 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.011 12.938 -5.961 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.533 12.045 -6.119 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.093 13.249 -4.924 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.741 10.346 -4.509 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.895 11.675 -3.378 1.00 0.00 H new ATOM 46 N ASN A 4 5.602 10.816 -3.623 1.00 0.00 N ATOM 47 CA ASN A 4 4.393 10.010 -3.751 1.00 0.00 C ATOM 48 C ASN A 4 3.333 10.456 -2.744 1.00 0.00 C ATOM 49 O ASN A 4 2.529 9.649 -2.276 1.00 0.00 O ATOM 50 CB ASN A 4 4.718 8.533 -3.526 1.00 0.00 C ATOM 51 CG ASN A 4 3.467 7.689 -3.740 1.00 0.00 C ATOM 52 OD1 ASN A 4 2.971 7.064 -2.803 1.00 0.00 O ATOM 53 ND2 ASN A 4 2.920 7.636 -4.925 1.00 0.00 N ATOM 0 H ASN A 4 5.602 11.458 -2.831 1.00 0.00 H new ATOM 0 HA ASN A 4 4.001 10.147 -4.759 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.503 8.216 -4.212 1.00 0.00 H new ATOM 0 HB3 ASN A 4 5.099 8.385 -2.515 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.081 7.076 -5.075 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.332 8.155 -5.701 1.00 0.00 H new ATOM 60 N TRP A 5 3.336 11.743 -2.417 1.00 0.00 N ATOM 61 CA TRP A 5 2.369 12.286 -1.466 1.00 0.00 C ATOM 62 C TRP A 5 2.212 11.376 -0.256 1.00 0.00 C ATOM 63 O TRP A 5 1.351 10.496 -0.234 1.00 0.00 O ATOM 64 CB TRP A 5 1.008 12.467 -2.142 1.00 0.00 C ATOM 65 CG TRP A 5 0.079 13.166 -1.202 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.752 12.551 -0.331 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.133 14.598 -1.030 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.454 13.512 0.372 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.109 14.790 -0.023 1.00 0.00 C ATOM 70 CE3 TRP A 5 0.424 15.737 -1.640 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -1.519 16.066 0.363 1.00 0.00 C ATOM 72 CZ3 TRP A 5 0.012 17.023 -1.253 1.00 0.00 C ATOM 73 CH2 TRP A 5 -0.956 17.186 -0.253 1.00 0.00 C ATOM 0 H TRP A 5 3.992 12.428 -2.793 1.00 0.00 H new ATOM 0 HA TRP A 5 2.744 13.252 -1.128 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.119 13.045 -3.059 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.597 11.498 -2.424 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.851 11.483 -0.205 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.143 13.303 1.095 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.172 15.622 -2.410 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.267 16.187 1.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.444 17.891 -1.729 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.267 18.178 0.041 1.00 0.00 H new ATOM 84 N GLY A 6 3.050 11.599 0.753 1.00 0.00 N ATOM 85 CA GLY A 6 3.005 10.803 1.979 1.00 0.00 C ATOM 86 C GLY A 6 3.097 11.691 3.213 1.00 0.00 C ATOM 87 O GLY A 6 2.296 12.608 3.390 1.00 0.00 O ATOM 0 H GLY A 6 3.768 12.323 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.080 10.228 2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.826 10.086 1.981 1.00 0.00 H new ATOM 91 N PHE A 7 4.061 11.395 4.075 1.00 0.00 N ATOM 92 CA PHE A 7 4.246 12.150 5.310 1.00 0.00 C ATOM 93 C PHE A 7 5.275 13.266 5.139 1.00 0.00 C ATOM 94 O PHE A 7 4.937 14.448 5.223 1.00 0.00 O ATOM 95 CB PHE A 7 4.715 11.208 6.412 1.00 0.00 C ATOM 96 CG PHE A 7 3.608 10.246 6.767 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.584 8.967 6.197 1.00 0.00 C ATOM 98 CD2 PHE A 7 2.607 10.630 7.668 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.560 8.073 6.527 1.00 0.00 C ATOM 100 CE2 PHE A 7 1.582 9.734 7.997 1.00 0.00 C ATOM 101 CZ PHE A 7 1.558 8.457 7.427 1.00 0.00 C ATOM 0 H PHE A 7 4.729 10.636 3.942 1.00 0.00 H new ATOM 0 HA PHE A 7 3.290 12.603 5.573 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.596 10.657 6.082 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.008 11.780 7.292 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.356 8.671 5.503 1.00 0.00 H new ATOM 0 HD2 PHE A 7 2.625 11.616 8.109 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.542 7.087 6.088 1.00 0.00 H new ATOM 0 HE2 PHE A 7 0.809 10.029 8.691 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.767 7.767 7.681 1.00 0.00 H new ATOM 111 N GLU A 8 6.534 12.889 4.913 1.00 0.00 N ATOM 112 CA GLU A 8 7.593 13.887 4.752 1.00 0.00 C ATOM 113 C GLU A 8 7.192 14.915 3.703 1.00 0.00 C ATOM 114 O GLU A 8 6.506 14.588 2.738 1.00 0.00 O ATOM 115 CB GLU A 8 8.909 13.210 4.345 1.00 0.00 C ATOM 116 CG GLU A 8 8.611 12.070 3.376 1.00 0.00 C ATOM 117 CD GLU A 8 9.910 11.486 2.821 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.580 10.701 3.491 1.00 0.00 O ATOM 0 H GLU A 8 6.842 11.920 4.838 1.00 0.00 H new ATOM 0 HA GLU A 8 7.739 14.393 5.706 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.575 13.935 3.877 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.423 12.828 5.227 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.043 11.291 3.885 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.990 12.434 2.557 1.00 0.00 H new ATOM 125 N ASN A 9 7.618 16.161 3.911 1.00 0.00 N ATOM 126 CA ASN A 9 7.299 17.248 2.985 1.00 0.00 C ATOM 127 C ASN A 9 5.839 17.179 2.549 1.00 0.00 C ATOM 128 O ASN A 9 5.448 17.805 1.564 1.00 0.00 O ATOM 129 CB ASN A 9 8.204 17.183 1.748 1.00 0.00 C ATOM 130 CG ASN A 9 8.245 15.765 1.181 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.198 15.276 0.565 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.260 15.079 1.305 1.00 0.00 N flip ATOM 0 H ASN A 9 8.184 16.443 4.711 1.00 0.00 H new ATOM 0 HA ASN A 9 7.468 18.190 3.506 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.839 17.873 0.988 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.212 17.504 2.012 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.076 15.458 1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.284 14.131 0.928 1.00 0.00 H new ATOM 139 N ASP A 10 5.043 16.407 3.279 1.00 0.00 N ATOM 140 CA ASP A 10 3.629 16.256 2.949 1.00 0.00 C ATOM 141 C ASP A 10 3.462 15.995 1.454 1.00 0.00 C ATOM 142 O ASP A 10 2.358 16.093 0.917 1.00 0.00 O ATOM 143 CB ASP A 10 2.858 17.518 3.335 1.00 0.00 C ATOM 144 CG ASP A 10 2.759 17.625 4.852 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.405 18.691 5.330 1.00 0.00 O ATOM 146 OD2 ASP A 10 3.040 16.641 5.515 1.00 0.00 O ATOM 0 H ASP A 10 5.348 15.879 4.097 1.00 0.00 H new ATOM 0 HA ASP A 10 3.233 15.409 3.508 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.360 18.398 2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.860 17.492 2.898 1.00 0.00 H new ATOM 151 N TRP A 11 4.568 15.655 0.789 1.00 0.00 N ATOM 152 CA TRP A 11 4.549 15.370 -0.649 1.00 0.00 C ATOM 153 C TRP A 11 5.180 14.003 -0.919 1.00 0.00 C ATOM 154 O TRP A 11 5.310 13.584 -2.069 1.00 0.00 O ATOM 155 CB TRP A 11 5.313 16.464 -1.423 1.00 0.00 C ATOM 156 CG TRP A 11 4.812 16.526 -2.834 1.00 0.00 C ATOM 157 CD1 TRP A 11 5.290 15.790 -3.866 1.00 0.00 C ATOM 158 CD2 TRP A 11 3.745 17.353 -3.380 1.00 0.00 C ATOM 159 NE1 TRP A 11 4.581 16.114 -5.009 1.00 0.00 N ATOM 160 CE2 TRP A 11 3.618 17.073 -4.761 1.00 0.00 C ATOM 161 CE3 TRP A 11 2.885 18.308 -2.812 1.00 0.00 C ATOM 162 CZ2 TRP A 11 2.669 17.721 -5.551 1.00 0.00 C ATOM 163 CZ3 TRP A 11 1.928 18.963 -3.606 1.00 0.00 C ATOM 164 CH2 TRP A 11 1.821 18.669 -4.972 1.00 0.00 C ATOM 0 H TRP A 11 5.488 15.570 1.222 1.00 0.00 H new ATOM 0 HA TRP A 11 3.514 15.359 -0.989 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.178 17.430 -0.936 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.382 16.250 -1.415 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.092 15.069 -3.806 1.00 0.00 H new ATOM 0 HE1 TRP A 11 4.749 15.696 -5.924 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.960 18.540 -1.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 2.590 17.492 -6.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.272 19.697 -3.161 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.083 19.175 -5.577 1.00 0.00 H new ATOM 175 N SER A 12 5.568 13.310 0.152 1.00 0.00 N ATOM 176 CA SER A 12 6.178 11.989 0.020 1.00 0.00 C ATOM 177 C SER A 12 6.081 11.196 1.323 1.00 0.00 C ATOM 178 O SER A 12 5.781 11.749 2.380 1.00 0.00 O ATOM 179 CB SER A 12 7.643 12.125 -0.394 1.00 0.00 C ATOM 180 OG SER A 12 8.281 13.113 0.399 1.00 0.00 O ATOM 0 H SER A 12 5.471 13.639 1.113 1.00 0.00 H new ATOM 0 HA SER A 12 5.631 11.445 -0.750 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.153 11.169 -0.278 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.708 12.395 -1.448 1.00 0.00 H new ATOM 0 HG SER A 12 7.615 13.757 0.717 1.00 0.00 H new ATOM 186 N CYS A 13 6.331 9.889 1.228 1.00 0.00 N ATOM 187 CA CYS A 13 6.273 9.002 2.396 1.00 0.00 C ATOM 188 C CYS A 13 7.633 8.917 3.078 1.00 0.00 C ATOM 189 O CYS A 13 8.656 9.250 2.485 1.00 0.00 O ATOM 190 CB CYS A 13 5.803 7.601 1.966 1.00 0.00 C ATOM 191 SG CYS A 13 4.866 6.838 3.316 1.00 0.00 S ATOM 0 H CYS A 13 6.576 9.420 0.356 1.00 0.00 H new ATOM 0 HA CYS A 13 5.560 9.414 3.110 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.182 7.672 1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.662 6.981 1.709 1.00 0.00 H new ATOM 196 N VAL A 14 7.636 8.483 4.335 1.00 0.00 N ATOM 197 CA VAL A 14 8.879 8.364 5.088 1.00 0.00 C ATOM 198 C VAL A 14 9.704 7.199 4.545 1.00 0.00 C ATOM 199 O VAL A 14 10.426 7.346 3.559 1.00 0.00 O ATOM 200 CB VAL A 14 8.565 8.151 6.581 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.369 9.509 7.270 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.278 7.322 6.718 1.00 0.00 C ATOM 0 H VAL A 14 6.799 8.210 4.850 1.00 0.00 H new ATOM 0 HA VAL A 14 9.457 9.282 4.979 1.00 0.00 H new ATOM 0 HB VAL A 14 9.395 7.624 7.051 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.147 9.353 8.326 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.280 10.100 7.174 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.541 10.039 6.800 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.054 7.170 7.774 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.452 7.852 6.244 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.415 6.355 6.233 1.00 0.00 H new ATOM 212 N ARG A 15 9.584 6.038 5.188 1.00 0.00 N ATOM 213 CA ARG A 15 10.314 4.844 4.757 1.00 0.00 C ATOM 214 C ARG A 15 9.393 3.626 4.867 1.00 0.00 C ATOM 215 O ARG A 15 8.909 3.302 5.951 1.00 0.00 O ATOM 216 CB ARG A 15 11.564 4.651 5.640 1.00 0.00 C ATOM 217 CG ARG A 15 12.672 3.942 4.854 1.00 0.00 C ATOM 218 CD ARG A 15 13.886 3.733 5.758 1.00 0.00 C ATOM 219 NE ARG A 15 13.552 2.815 6.843 1.00 0.00 N ATOM 220 CZ ARG A 15 13.623 1.497 6.677 1.00 0.00 C ATOM 221 NH1 ARG A 15 13.324 0.696 7.664 1.00 0.00 N ATOM 222 NH2 ARG A 15 13.993 1.006 5.526 1.00 0.00 N ATOM 0 H ARG A 15 8.991 5.898 6.006 1.00 0.00 H new ATOM 0 HA ARG A 15 10.634 4.960 3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.921 5.619 5.991 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.306 4.067 6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 15 12.312 2.982 4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.952 4.535 3.984 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.717 3.334 5.177 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.213 4.689 6.168 1.00 0.00 H new ATOM 0 HE ARG A 15 13.259 3.191 7.745 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.036 1.081 8.564 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.379 -0.314 7.535 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.227 1.632 4.756 1.00 0.00 H new ATOM 0 HH22 ARG A 15 14.048 -0.004 5.396 1.00 0.00 H new ATOM 236 N VAL A 16 9.150 2.964 3.742 1.00 0.00 N ATOM 237 CA VAL A 16 8.276 1.793 3.728 1.00 0.00 C ATOM 238 C VAL A 16 6.923 2.118 4.354 1.00 0.00 C ATOM 239 O VAL A 16 6.814 2.280 5.570 1.00 0.00 O ATOM 240 CB VAL A 16 8.926 0.641 4.497 1.00 0.00 C ATOM 241 CG1 VAL A 16 8.068 -0.618 4.353 1.00 0.00 C ATOM 242 CG2 VAL A 16 10.324 0.376 3.932 1.00 0.00 C ATOM 0 H VAL A 16 9.541 3.214 2.834 1.00 0.00 H new ATOM 0 HA VAL A 16 8.123 1.499 2.690 1.00 0.00 H new ATOM 0 HB VAL A 16 9.005 0.906 5.551 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.531 -1.439 4.901 1.00 0.00 H new ATOM 0 HG12 VAL A 16 7.073 -0.428 4.756 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.988 -0.885 3.299 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.788 -0.445 4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.246 0.111 2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.935 1.273 4.036 1.00 0.00 H new ATOM 252 N CYS A 17 5.894 2.208 3.518 1.00 0.00 N ATOM 253 CA CYS A 17 4.550 2.510 4.003 1.00 0.00 C ATOM 254 C CYS A 17 3.503 2.082 2.979 1.00 0.00 C ATOM 255 O CYS A 17 2.341 2.010 3.345 1.00 0.00 O ATOM 256 CB CYS A 17 4.413 4.009 4.277 1.00 0.00 C ATOM 257 SG CYS A 17 4.605 4.924 2.727 1.00 0.00 S ATOM 258 OXT CYS A 17 3.878 1.835 1.845 1.00 0.00 O ATOM 0 H CYS A 17 5.962 2.077 2.509 1.00 0.00 H new ATOM 0 HA CYS A 17 4.388 1.957 4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.440 4.221 4.719 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.167 4.329 4.997 1.00 0.00 H new