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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.18 (180deg=-1.18) USER MOD Single : A 4 ASN : amide:sc= -1.56 K(o=-1.6,f=-1.1!) USER MOD Single : A 9 ASN : amide:sc= -28! C(o=-28!,f=-12!) USER MOD Single : A 12 SER OG : rot 13:sc= 0.241 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.444 10.678 1.344 1.00 0.00 N ATOM 2 CA GLY A 1 11.490 10.380 0.364 1.00 0.00 C ATOM 3 C GLY A 1 10.928 9.584 -0.815 1.00 0.00 C ATOM 4 O GLY A 1 11.681 8.982 -1.579 1.00 0.00 O ATOM 0 H3 GLY A 1 10.852 11.219 2.133 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.930 11.310 0.003 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.289 9.813 0.841 1.00 0.00 H new ATOM 8 N ARG A 2 9.601 9.577 -0.951 1.00 0.00 N ATOM 9 CA ARG A 2 8.936 8.840 -2.027 1.00 0.00 C ATOM 10 C ARG A 2 7.938 9.738 -2.782 1.00 0.00 C ATOM 11 O ARG A 2 6.785 9.861 -2.371 1.00 0.00 O ATOM 12 CB ARG A 2 8.189 7.653 -1.411 1.00 0.00 C ATOM 13 CG ARG A 2 9.203 6.614 -0.878 1.00 0.00 C ATOM 14 CD ARG A 2 8.618 5.887 0.335 1.00 0.00 C ATOM 15 NE ARG A 2 7.404 5.171 -0.041 1.00 0.00 N ATOM 16 CZ ARG A 2 7.460 3.990 -0.646 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.360 3.376 -0.986 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.617 3.442 -0.898 1.00 0.00 N ATOM 0 H ARG A 2 8.964 10.074 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 2 9.686 8.497 -2.739 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.547 7.997 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.541 7.193 -2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 2 9.446 5.895 -1.661 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.133 7.110 -0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.351 5.188 0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.395 6.604 1.125 1.00 0.00 H new ATOM 0 HE ARG A 2 6.495 5.585 0.165 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.455 3.803 -0.787 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.405 2.469 -1.451 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.477 3.921 -0.630 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.661 2.535 -1.363 1.00 0.00 H new ATOM 32 N PRO A 3 8.350 10.360 -3.867 1.00 0.00 N ATOM 33 CA PRO A 3 7.459 11.257 -4.673 1.00 0.00 C ATOM 34 C PRO A 3 6.073 10.653 -4.923 1.00 0.00 C ATOM 35 O PRO A 3 5.821 10.073 -5.979 1.00 0.00 O ATOM 36 CB PRO A 3 8.237 11.442 -5.982 1.00 0.00 C ATOM 37 CG PRO A 3 9.673 11.309 -5.591 1.00 0.00 C ATOM 38 CD PRO A 3 9.707 10.286 -4.448 1.00 0.00 C ATOM 0 HA PRO A 3 7.247 12.194 -4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.956 10.690 -6.719 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.036 12.416 -6.428 1.00 0.00 H new ATOM 0 HG2 PRO A 3 10.277 10.973 -6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.080 12.267 -5.269 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.931 9.284 -4.815 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.471 10.534 -3.712 1.00 0.00 H new ATOM 46 N ASN A 4 5.171 10.807 -3.949 1.00 0.00 N ATOM 47 CA ASN A 4 3.815 10.281 -4.094 1.00 0.00 C ATOM 48 C ASN A 4 2.907 10.726 -2.942 1.00 0.00 C ATOM 49 O ASN A 4 2.017 9.984 -2.534 1.00 0.00 O ATOM 50 CB ASN A 4 3.848 8.753 -4.145 1.00 0.00 C ATOM 51 CG ASN A 4 2.510 8.220 -4.648 1.00 0.00 C ATOM 52 OD1 ASN A 4 1.579 8.036 -3.863 1.00 0.00 O ATOM 53 ND2 ASN A 4 2.357 7.962 -5.918 1.00 0.00 N ATOM 0 H ASN A 4 5.353 11.284 -3.066 1.00 0.00 H new ATOM 0 HA ASN A 4 3.409 10.678 -5.024 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.652 8.420 -4.802 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.059 8.352 -3.154 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.465 7.607 -6.262 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.129 8.115 -6.566 1.00 0.00 H new ATOM 60 N TRP A 5 3.125 11.937 -2.431 1.00 0.00 N ATOM 61 CA TRP A 5 2.297 12.452 -1.337 1.00 0.00 C ATOM 62 C TRP A 5 2.266 11.473 -0.165 1.00 0.00 C ATOM 63 O TRP A 5 1.634 10.419 -0.236 1.00 0.00 O ATOM 64 CB TRP A 5 0.873 12.692 -1.842 1.00 0.00 C ATOM 65 CG TRP A 5 0.920 13.382 -3.172 1.00 0.00 C ATOM 66 CD1 TRP A 5 1.950 14.136 -3.631 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.088 13.389 -4.222 1.00 0.00 C ATOM 68 NE1 TRP A 5 1.633 14.602 -4.893 1.00 0.00 N ATOM 69 CE2 TRP A 5 0.387 14.170 -5.301 1.00 0.00 C ATOM 70 CE3 TRP A 5 -1.359 12.798 -4.340 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -0.371 14.357 -6.458 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -2.125 12.985 -5.502 1.00 0.00 C ATOM 73 CH2 TRP A 5 -1.632 13.763 -6.559 1.00 0.00 C ATOM 0 H TRP A 5 3.856 12.573 -2.750 1.00 0.00 H new ATOM 0 HA TRP A 5 2.730 13.390 -0.990 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.344 11.743 -1.932 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.320 13.299 -1.125 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.867 14.339 -3.098 1.00 0.00 H new ATOM 0 HE1 TRP A 5 2.245 15.193 -5.455 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.748 12.197 -3.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.014 14.957 -7.270 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -3.100 12.527 -5.582 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -2.226 13.903 -7.450 1.00 0.00 H new ATOM 84 N GLY A 6 2.960 11.835 0.913 1.00 0.00 N ATOM 85 CA GLY A 6 3.016 10.987 2.099 1.00 0.00 C ATOM 86 C GLY A 6 3.378 11.791 3.343 1.00 0.00 C ATOM 87 O GLY A 6 2.768 12.822 3.625 1.00 0.00 O ATOM 0 H GLY A 6 3.488 12.705 0.988 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.051 10.501 2.246 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.751 10.197 1.948 1.00 0.00 H new ATOM 91 N PHE A 7 4.360 11.300 4.095 1.00 0.00 N ATOM 92 CA PHE A 7 4.784 11.968 5.323 1.00 0.00 C ATOM 93 C PHE A 7 5.873 13.012 5.067 1.00 0.00 C ATOM 94 O PHE A 7 5.651 14.205 5.273 1.00 0.00 O ATOM 95 CB PHE A 7 5.318 10.933 6.310 1.00 0.00 C ATOM 96 CG PHE A 7 4.181 10.095 6.846 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.372 10.596 7.874 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.942 8.817 6.326 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.324 9.819 8.380 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.893 8.042 6.832 1.00 0.00 C ATOM 101 CZ PHE A 7 2.085 8.541 7.859 1.00 0.00 C ATOM 0 H PHE A 7 4.875 10.447 3.877 1.00 0.00 H new ATOM 0 HA PHE A 7 3.913 12.480 5.731 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.051 10.294 5.818 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.831 11.433 7.132 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.557 11.581 8.276 1.00 0.00 H new ATOM 0 HD2 PHE A 7 4.567 8.430 5.535 1.00 0.00 H new ATOM 0 HE1 PHE A 7 1.699 10.205 9.172 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.707 7.057 6.429 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.277 7.941 8.250 1.00 0.00 H new ATOM 111 N GLU A 8 7.055 12.564 4.635 1.00 0.00 N ATOM 112 CA GLU A 8 8.151 13.500 4.390 1.00 0.00 C ATOM 113 C GLU A 8 7.669 14.675 3.547 1.00 0.00 C ATOM 114 O GLU A 8 6.786 14.520 2.706 1.00 0.00 O ATOM 115 CB GLU A 8 9.304 12.804 3.660 1.00 0.00 C ATOM 116 CG GLU A 8 8.758 12.039 2.453 1.00 0.00 C ATOM 117 CD GLU A 8 9.834 11.860 1.382 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.107 12.774 0.606 1.00 0.00 O ATOM 0 H GLU A 8 7.273 11.585 4.452 1.00 0.00 H new ATOM 0 HA GLU A 8 8.502 13.863 5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.039 13.540 3.335 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.816 12.119 4.336 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.392 11.063 2.772 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.908 12.576 2.032 1.00 0.00 H new ATOM 125 N ASN A 9 8.255 15.848 3.780 1.00 0.00 N ATOM 126 CA ASN A 9 7.882 17.052 3.037 1.00 0.00 C ATOM 127 C ASN A 9 6.369 17.139 2.865 1.00 0.00 C ATOM 128 O ASN A 9 5.874 17.871 2.009 1.00 0.00 O ATOM 129 CB ASN A 9 8.549 17.056 1.659 1.00 0.00 C ATOM 130 CG ASN A 9 8.306 15.733 0.936 1.00 0.00 C ATOM 131 OD1 ASN A 9 9.238 14.953 0.751 1.00 0.00 O ATOM 132 ND2 ASN A 9 7.107 15.430 0.512 1.00 0.00 N ATOM 0 H ASN A 9 8.988 15.991 4.475 1.00 0.00 H new ATOM 0 HA ASN A 9 8.223 17.915 3.608 1.00 0.00 H new ATOM 0 HB2 ASN A 9 8.156 17.879 1.062 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.620 17.224 1.769 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.945 14.547 0.028 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.333 16.077 0.665 1.00 0.00 H new ATOM 139 N ASP A 10 5.642 16.382 3.674 1.00 0.00 N ATOM 140 CA ASP A 10 4.187 16.374 3.595 1.00 0.00 C ATOM 141 C ASP A 10 3.733 16.191 2.148 1.00 0.00 C ATOM 142 O ASP A 10 2.555 16.361 1.832 1.00 0.00 O ATOM 143 CB ASP A 10 3.622 17.685 4.145 1.00 0.00 C ATOM 144 CG ASP A 10 2.123 17.540 4.382 1.00 0.00 C ATOM 145 OD1 ASP A 10 1.585 16.506 4.022 1.00 0.00 O ATOM 146 OD2 ASP A 10 1.536 18.464 4.921 1.00 0.00 O ATOM 0 H ASP A 10 6.032 15.768 4.389 1.00 0.00 H new ATOM 0 HA ASP A 10 3.815 15.542 4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.124 17.946 5.077 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.812 18.497 3.443 1.00 0.00 H new ATOM 151 N TRP A 11 4.673 15.830 1.272 1.00 0.00 N ATOM 152 CA TRP A 11 4.360 15.615 -0.145 1.00 0.00 C ATOM 153 C TRP A 11 4.987 14.315 -0.647 1.00 0.00 C ATOM 154 O TRP A 11 5.059 14.081 -1.854 1.00 0.00 O ATOM 155 CB TRP A 11 4.854 16.791 -1.002 1.00 0.00 C ATOM 156 CG TRP A 11 3.988 17.984 -0.762 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.392 19.130 -0.167 1.00 0.00 C ATOM 158 CD2 TRP A 11 2.582 18.167 -1.093 1.00 0.00 C ATOM 159 NE1 TRP A 11 3.324 20.007 -0.118 1.00 0.00 N ATOM 160 CE2 TRP A 11 2.184 19.458 -0.673 1.00 0.00 C ATOM 161 CE3 TRP A 11 1.622 17.345 -1.711 1.00 0.00 C ATOM 162 CZ2 TRP A 11 0.880 19.918 -0.861 1.00 0.00 C ATOM 163 CZ3 TRP A 11 0.309 17.804 -1.901 1.00 0.00 C ATOM 164 CH2 TRP A 11 -0.061 19.088 -1.477 1.00 0.00 C ATOM 0 H TRP A 11 5.652 15.681 1.515 1.00 0.00 H new ATOM 0 HA TRP A 11 3.276 15.545 -0.236 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.889 17.025 -0.754 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.832 16.519 -2.057 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.385 19.327 0.208 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.372 20.945 0.280 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.897 16.354 -2.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.600 20.908 -0.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.420 17.164 -2.376 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.073 19.436 -1.626 1.00 0.00 H new ATOM 175 N SER A 12 5.412 13.461 0.279 1.00 0.00 N ATOM 176 CA SER A 12 5.995 12.178 -0.096 1.00 0.00 C ATOM 177 C SER A 12 5.993 11.221 1.100 1.00 0.00 C ATOM 178 O SER A 12 5.846 11.649 2.245 1.00 0.00 O ATOM 179 CB SER A 12 7.414 12.385 -0.633 1.00 0.00 C ATOM 180 OG SER A 12 7.338 12.750 -1.995 1.00 0.00 O ATOM 0 H SER A 12 5.365 13.631 1.284 1.00 0.00 H new ATOM 0 HA SER A 12 5.391 11.730 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.924 13.161 -0.062 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.997 11.471 -0.519 1.00 0.00 H new ATOM 0 HG SER A 12 6.412 12.980 -2.221 1.00 0.00 H new ATOM 186 N CYS A 13 6.147 9.925 0.832 1.00 0.00 N ATOM 187 CA CYS A 13 6.158 8.918 1.899 1.00 0.00 C ATOM 188 C CYS A 13 7.590 8.670 2.381 1.00 0.00 C ATOM 189 O CYS A 13 8.551 8.892 1.643 1.00 0.00 O ATOM 190 CB CYS A 13 5.521 7.608 1.377 1.00 0.00 C ATOM 191 SG CYS A 13 3.878 7.374 2.111 1.00 0.00 S ATOM 0 H CYS A 13 6.265 9.547 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 13 5.575 9.282 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.440 7.642 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.161 6.761 1.623 1.00 0.00 H new ATOM 196 N VAL A 14 7.725 8.211 3.624 1.00 0.00 N ATOM 197 CA VAL A 14 9.043 7.935 4.199 1.00 0.00 C ATOM 198 C VAL A 14 9.406 6.461 4.013 1.00 0.00 C ATOM 199 O VAL A 14 8.810 5.766 3.193 1.00 0.00 O ATOM 200 CB VAL A 14 9.039 8.281 5.690 1.00 0.00 C ATOM 201 CG1 VAL A 14 8.963 9.801 5.868 1.00 0.00 C ATOM 202 CG2 VAL A 14 7.829 7.625 6.353 1.00 0.00 C ATOM 0 H VAL A 14 6.943 8.023 4.251 1.00 0.00 H new ATOM 0 HA VAL A 14 9.785 8.547 3.686 1.00 0.00 H new ATOM 0 HB VAL A 14 9.955 7.914 6.153 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.960 10.043 6.931 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.826 10.267 5.392 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.049 10.176 5.408 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.820 7.868 7.416 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.915 7.995 5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.887 6.544 6.228 1.00 0.00 H new ATOM 212 N ARG A 15 10.383 5.986 4.777 1.00 0.00 N ATOM 213 CA ARG A 15 10.807 4.594 4.674 1.00 0.00 C ATOM 214 C ARG A 15 9.622 3.654 4.869 1.00 0.00 C ATOM 215 O ARG A 15 9.467 2.680 4.132 1.00 0.00 O ATOM 216 CB ARG A 15 11.879 4.304 5.728 1.00 0.00 C ATOM 217 CG ARG A 15 12.392 2.872 5.574 1.00 0.00 C ATOM 218 CD ARG A 15 13.477 2.618 6.616 1.00 0.00 C ATOM 219 NE ARG A 15 14.632 3.468 6.348 1.00 0.00 N ATOM 220 CZ ARG A 15 15.551 3.117 5.455 1.00 0.00 C ATOM 221 NH1 ARG A 15 16.569 3.900 5.224 1.00 0.00 N ATOM 222 NH2 ARG A 15 15.434 1.990 4.809 1.00 0.00 N ATOM 0 H ARG A 15 10.892 6.537 5.468 1.00 0.00 H new ATOM 0 HA ARG A 15 11.219 4.427 3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 15 12.704 5.008 5.622 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.466 4.445 6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.574 2.163 5.702 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.791 2.721 4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.089 2.821 7.614 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.774 1.569 6.596 1.00 0.00 H new ATOM 0 HE ARG A 15 14.736 4.347 6.855 1.00 0.00 H new ATOM 0 HH11 ARG A 15 16.659 4.782 5.729 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.274 3.630 4.538 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.637 1.379 4.990 1.00 0.00 H new ATOM 0 HH22 ARG A 15 16.139 1.720 4.123 1.00 0.00 H new ATOM 236 N VAL A 16 8.779 3.949 5.859 1.00 0.00 N ATOM 237 CA VAL A 16 7.605 3.119 6.130 1.00 0.00 C ATOM 238 C VAL A 16 6.378 3.680 5.415 1.00 0.00 C ATOM 239 O VAL A 16 5.849 4.722 5.796 1.00 0.00 O ATOM 240 CB VAL A 16 7.341 3.072 7.636 1.00 0.00 C ATOM 241 CG1 VAL A 16 6.320 1.974 7.941 1.00 0.00 C ATOM 242 CG2 VAL A 16 8.649 2.768 8.370 1.00 0.00 C ATOM 0 H VAL A 16 8.886 4.750 6.482 1.00 0.00 H new ATOM 0 HA VAL A 16 7.799 2.112 5.761 1.00 0.00 H new ATOM 0 HB VAL A 16 6.950 4.034 7.968 1.00 0.00 H new ATOM 0 HG11 VAL A 16 6.132 1.940 9.014 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.389 2.187 7.416 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.711 1.012 7.611 1.00 0.00 H new ATOM 0 HG21 VAL A 16 8.464 2.734 9.444 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.037 1.805 8.038 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.378 3.548 8.152 1.00 0.00 H new ATOM 252 N CYS A 17 5.935 2.980 4.373 1.00 0.00 N ATOM 253 CA CYS A 17 4.772 3.416 3.606 1.00 0.00 C ATOM 254 C CYS A 17 4.342 2.328 2.625 1.00 0.00 C ATOM 255 O CYS A 17 3.524 2.619 1.766 1.00 0.00 O ATOM 256 CB CYS A 17 5.107 4.697 2.838 1.00 0.00 C ATOM 257 SG CYS A 17 3.602 5.370 2.086 1.00 0.00 S ATOM 258 OXT CYS A 17 4.837 1.221 2.746 1.00 0.00 O ATOM 0 H CYS A 17 6.361 2.114 4.042 1.00 0.00 H new ATOM 0 HA CYS A 17 3.952 3.611 4.297 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.548 5.432 3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.848 4.487 2.067 1.00 0.00 H new