USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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+ -152:sc= -2.75 (180deg=-1.5) USER MOD Set 1.2: A 9 ASN :FLIP amide:sc= -12.1! C(o=-27!,f=-15!) USER MOD Single : A 4 ASN : amide:sc= -2.37! C(o=-2.4!,f=-2.1!) USER MOD Single : A 12 SER OG : rot -58:sc= -0.0556 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.281 12.298 0.994 1.00 0.00 N ATOM 2 CA GLY A 1 11.447 11.951 0.177 1.00 0.00 C ATOM 3 C GLY A 1 11.043 11.561 -1.242 1.00 0.00 C ATOM 4 O GLY A 1 11.134 12.365 -2.169 1.00 0.00 O ATOM 0 H2 GLY A 1 10.563 12.976 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.132 12.798 0.141 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.985 11.125 0.642 1.00 0.00 H new ATOM 8 N ARG A 2 10.617 10.315 -1.406 1.00 0.00 N ATOM 9 CA ARG A 2 10.226 9.811 -2.716 1.00 0.00 C ATOM 10 C ARG A 2 8.803 10.251 -3.064 1.00 0.00 C ATOM 11 O ARG A 2 7.962 10.364 -2.177 1.00 0.00 O ATOM 12 CB ARG A 2 10.317 8.276 -2.744 1.00 0.00 C ATOM 13 CG ARG A 2 9.235 7.673 -1.840 1.00 0.00 C ATOM 14 CD ARG A 2 9.516 8.046 -0.379 1.00 0.00 C ATOM 15 NE ARG A 2 9.036 7.003 0.509 1.00 0.00 N ATOM 16 CZ ARG A 2 9.595 5.798 0.515 1.00 0.00 C ATOM 17 NH1 ARG A 2 9.149 4.877 1.325 1.00 0.00 N ATOM 18 NH2 ARG A 2 10.592 5.534 -0.286 1.00 0.00 N ATOM 0 H ARG A 2 10.534 9.636 -0.650 1.00 0.00 H new ATOM 0 HA ARG A 2 10.910 10.225 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.194 7.914 -3.765 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.303 7.955 -2.409 1.00 0.00 H new ATOM 0 HG2 ARG A 2 8.253 8.041 -2.137 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.217 6.589 -1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 2 10.586 8.193 -0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 2 9.029 8.991 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 2 8.257 7.198 1.138 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.372 5.083 1.953 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.578 3.951 1.330 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.943 6.254 -0.918 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.020 4.608 -0.280 1.00 0.00 H new ATOM 32 N PRO A 3 8.520 10.465 -4.322 1.00 0.00 N ATOM 33 CA PRO A 3 7.172 10.877 -4.782 1.00 0.00 C ATOM 34 C PRO A 3 6.056 10.142 -4.048 1.00 0.00 C ATOM 35 O PRO A 3 6.315 9.294 -3.203 1.00 0.00 O ATOM 36 CB PRO A 3 7.172 10.520 -6.277 1.00 0.00 C ATOM 37 CG PRO A 3 8.615 10.486 -6.700 1.00 0.00 C ATOM 38 CD PRO A 3 9.473 10.342 -5.433 1.00 0.00 C ATOM 0 HA PRO A 3 6.983 11.933 -4.589 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.694 9.555 -6.447 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.615 11.258 -6.854 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.794 9.653 -7.379 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.877 11.397 -7.237 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.987 9.381 -5.410 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.240 11.115 -5.384 1.00 0.00 H new ATOM 46 N ASN A 4 4.812 10.466 -4.392 1.00 0.00 N ATOM 47 CA ASN A 4 3.660 9.829 -3.763 1.00 0.00 C ATOM 48 C ASN A 4 3.400 10.452 -2.400 1.00 0.00 C ATOM 49 O ASN A 4 4.044 10.089 -1.417 1.00 0.00 O ATOM 50 CB ASN A 4 3.903 8.320 -3.600 1.00 0.00 C ATOM 51 CG ASN A 4 4.666 7.784 -4.808 1.00 0.00 C ATOM 52 OD1 ASN A 4 4.274 8.028 -5.950 1.00 0.00 O ATOM 53 ND2 ASN A 4 5.747 7.077 -4.624 1.00 0.00 N ATOM 0 H ASN A 4 4.577 11.162 -5.099 1.00 0.00 H new ATOM 0 HA ASN A 4 2.790 9.981 -4.402 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.469 8.130 -2.688 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.951 7.798 -3.499 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.269 6.725 -5.427 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.070 6.876 -3.678 1.00 0.00 H new ATOM 60 N TRP A 5 2.452 11.387 -2.347 1.00 0.00 N ATOM 61 CA TRP A 5 2.114 12.057 -1.091 1.00 0.00 C ATOM 62 C TRP A 5 2.226 11.091 0.083 1.00 0.00 C ATOM 63 O TRP A 5 1.586 10.042 0.097 1.00 0.00 O ATOM 64 CB TRP A 5 0.690 12.607 -1.163 1.00 0.00 C ATOM 65 CG TRP A 5 -0.232 11.537 -1.659 1.00 0.00 C ATOM 66 CD1 TRP A 5 -0.450 11.245 -2.962 1.00 0.00 C ATOM 67 CD2 TRP A 5 -1.061 10.619 -0.888 1.00 0.00 C ATOM 68 NE1 TRP A 5 -1.359 10.205 -3.040 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.765 9.784 -1.789 1.00 0.00 C ATOM 70 CE3 TRP A 5 -1.269 10.430 0.491 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.643 8.798 -1.337 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -2.153 9.438 0.948 1.00 0.00 C ATOM 73 CH2 TRP A 5 -2.837 8.624 0.035 1.00 0.00 C ATOM 0 H TRP A 5 1.908 11.696 -3.152 1.00 0.00 H new ATOM 0 HA TRP A 5 2.817 12.876 -0.939 1.00 0.00 H new ATOM 0 HB2 TRP A 5 0.371 12.950 -0.179 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.655 13.470 -1.828 1.00 0.00 H new ATOM 0 HD1 TRP A 5 0.010 11.742 -3.803 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.689 9.799 -3.915 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -0.746 11.051 1.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.169 8.173 -2.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -2.306 9.302 2.008 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.514 7.862 0.392 1.00 0.00 H new ATOM 84 N GLY A 6 3.065 11.436 1.055 1.00 0.00 N ATOM 85 CA GLY A 6 3.261 10.574 2.216 1.00 0.00 C ATOM 86 C GLY A 6 3.420 11.410 3.473 1.00 0.00 C ATOM 87 O GLY A 6 2.618 12.308 3.735 1.00 0.00 O ATOM 0 H GLY A 6 3.614 12.296 1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.411 9.900 2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.144 9.952 2.071 1.00 0.00 H new ATOM 91 N PHE A 7 4.453 11.116 4.253 1.00 0.00 N ATOM 92 CA PHE A 7 4.699 11.854 5.488 1.00 0.00 C ATOM 93 C PHE A 7 5.668 13.000 5.229 1.00 0.00 C ATOM 94 O PHE A 7 5.296 14.174 5.298 1.00 0.00 O ATOM 95 CB PHE A 7 5.302 10.925 6.541 1.00 0.00 C ATOM 96 CG PHE A 7 4.271 9.922 7.002 1.00 0.00 C ATOM 97 CD1 PHE A 7 4.173 8.680 6.365 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.421 10.228 8.073 1.00 0.00 C ATOM 99 CE1 PHE A 7 3.225 7.744 6.795 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.472 9.293 8.502 1.00 0.00 C ATOM 101 CZ PHE A 7 2.374 8.051 7.863 1.00 0.00 C ATOM 0 H PHE A 7 5.129 10.378 4.056 1.00 0.00 H new ATOM 0 HA PHE A 7 3.750 12.251 5.848 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.166 10.405 6.126 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.658 11.508 7.390 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.829 8.443 5.541 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.498 11.185 8.567 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.150 6.786 6.303 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.815 9.530 9.326 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.642 7.330 8.194 1.00 0.00 H new ATOM 111 N GLU A 8 6.913 12.645 4.931 1.00 0.00 N ATOM 112 CA GLU A 8 7.941 13.642 4.671 1.00 0.00 C ATOM 113 C GLU A 8 7.418 14.713 3.728 1.00 0.00 C ATOM 114 O GLU A 8 6.623 14.428 2.834 1.00 0.00 O ATOM 115 CB GLU A 8 9.174 12.982 4.052 1.00 0.00 C ATOM 116 CG GLU A 8 8.749 12.102 2.885 1.00 0.00 C ATOM 117 CD GLU A 8 9.982 11.636 2.116 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.670 10.706 2.541 1.00 0.00 O ATOM 0 H GLU A 8 7.232 11.679 4.864 1.00 0.00 H new ATOM 0 HA GLU A 8 8.215 14.104 5.620 1.00 0.00 H new ATOM 0 HB2 GLU A 8 9.874 13.744 3.710 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.694 12.385 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.190 11.241 3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 8 8.083 12.656 2.223 1.00 0.00 H new ATOM 125 N ASN A 9 7.865 15.946 3.944 1.00 0.00 N ATOM 126 CA ASN A 9 7.436 17.068 3.115 1.00 0.00 C ATOM 127 C ASN A 9 5.941 16.983 2.816 1.00 0.00 C ATOM 128 O ASN A 9 5.453 17.603 1.874 1.00 0.00 O ATOM 129 CB ASN A 9 8.226 17.077 1.805 1.00 0.00 C ATOM 130 CG ASN A 9 8.151 15.709 1.139 1.00 0.00 C ATOM 131 OD1 ASN A 9 7.014 15.295 0.642 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 9.151 14.993 1.077 1.00 0.00 N flip ATOM 0 H ASN A 9 8.522 16.194 4.684 1.00 0.00 H new ATOM 0 HA ASN A 9 7.626 17.992 3.661 1.00 0.00 H new ATOM 0 HB2 ASN A 9 7.826 17.838 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.266 17.339 2.000 1.00 0.00 H new ATOM 0 HD21 ASN A 9 10.036 15.319 1.465 1.00 0.00 H new ATOM 0 HD22 ASN A 9 9.094 14.074 0.637 1.00 0.00 H new ATOM 139 N ASP A 10 5.224 16.204 3.618 1.00 0.00 N ATOM 140 CA ASP A 10 3.788 16.040 3.425 1.00 0.00 C ATOM 141 C ASP A 10 3.460 15.796 1.957 1.00 0.00 C ATOM 142 O ASP A 10 2.300 15.869 1.552 1.00 0.00 O ATOM 143 CB ASP A 10 3.053 17.290 3.909 1.00 0.00 C ATOM 144 CG ASP A 10 3.095 17.360 5.431 1.00 0.00 C ATOM 145 OD1 ASP A 10 2.786 18.412 5.965 1.00 0.00 O ATOM 146 OD2 ASP A 10 3.437 16.361 6.042 1.00 0.00 O ATOM 0 H ASP A 10 5.610 15.679 4.403 1.00 0.00 H new ATOM 0 HA ASP A 10 3.464 15.175 4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.513 18.181 3.482 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.019 17.270 3.566 1.00 0.00 H new ATOM 151 N TRP A 11 4.484 15.499 1.159 1.00 0.00 N ATOM 152 CA TRP A 11 4.288 15.242 -0.267 1.00 0.00 C ATOM 153 C TRP A 11 5.045 13.990 -0.699 1.00 0.00 C ATOM 154 O TRP A 11 5.165 13.710 -1.892 1.00 0.00 O ATOM 155 CB TRP A 11 4.765 16.440 -1.094 1.00 0.00 C ATOM 156 CG TRP A 11 3.788 17.564 -0.958 1.00 0.00 C ATOM 157 CD1 TRP A 11 4.046 18.749 -0.362 1.00 0.00 C ATOM 158 CD2 TRP A 11 2.404 17.622 -1.409 1.00 0.00 C ATOM 159 NE1 TRP A 11 2.910 19.536 -0.424 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.871 18.885 -1.059 1.00 0.00 C ATOM 161 CE3 TRP A 11 1.569 16.713 -2.084 1.00 0.00 C ATOM 162 CZ2 TRP A 11 0.554 19.232 -1.367 1.00 0.00 C ATOM 163 CZ3 TRP A 11 0.243 17.060 -2.395 1.00 0.00 C ATOM 164 CH2 TRP A 11 -0.263 18.318 -2.038 1.00 0.00 C ATOM 0 H TRP A 11 5.452 15.431 1.473 1.00 0.00 H new ATOM 0 HA TRP A 11 3.223 15.087 -0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.751 16.759 -0.756 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.864 16.155 -2.142 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.985 19.035 0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.848 20.482 -0.047 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.949 15.742 -2.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.169 20.202 -1.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.390 16.354 -2.912 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.282 18.580 -2.281 1.00 0.00 H new ATOM 175 N SER A 12 5.542 13.232 0.275 1.00 0.00 N ATOM 176 CA SER A 12 6.271 12.007 -0.026 1.00 0.00 C ATOM 177 C SER A 12 6.306 11.083 1.189 1.00 0.00 C ATOM 178 O SER A 12 6.059 11.511 2.316 1.00 0.00 O ATOM 179 CB SER A 12 7.694 12.339 -0.468 1.00 0.00 C ATOM 180 OG SER A 12 7.695 12.653 -1.852 1.00 0.00 O ATOM 0 H SER A 12 5.454 13.443 1.269 1.00 0.00 H new ATOM 0 HA SER A 12 5.754 11.492 -0.836 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.079 13.181 0.108 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.354 11.493 -0.275 1.00 0.00 H new ATOM 0 HG SER A 12 7.329 11.898 -2.359 1.00 0.00 H new ATOM 186 N CYS A 13 6.620 9.811 0.948 1.00 0.00 N ATOM 187 CA CYS A 13 6.693 8.821 2.023 1.00 0.00 C ATOM 188 C CYS A 13 8.093 8.759 2.622 1.00 0.00 C ATOM 189 O CYS A 13 9.063 9.177 2.013 1.00 0.00 O ATOM 190 CB CYS A 13 6.299 7.441 1.487 1.00 0.00 C ATOM 191 SG CYS A 13 4.502 7.262 1.562 1.00 0.00 S ATOM 0 H CYS A 13 6.828 9.442 0.020 1.00 0.00 H new ATOM 0 HA CYS A 13 5.999 9.122 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.645 7.325 0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.779 6.659 2.076 1.00 0.00 H new ATOM 196 N VAL A 14 8.184 8.233 3.833 1.00 0.00 N ATOM 197 CA VAL A 14 9.468 8.119 4.523 1.00 0.00 C ATOM 198 C VAL A 14 10.048 6.716 4.344 1.00 0.00 C ATOM 199 O VAL A 14 10.322 6.289 3.224 1.00 0.00 O ATOM 200 CB VAL A 14 9.290 8.419 6.015 1.00 0.00 C ATOM 201 CG1 VAL A 14 9.091 9.922 6.213 1.00 0.00 C ATOM 202 CG2 VAL A 14 8.068 7.662 6.548 1.00 0.00 C ATOM 0 H VAL A 14 7.387 7.877 4.362 1.00 0.00 H new ATOM 0 HA VAL A 14 10.159 8.843 4.091 1.00 0.00 H new ATOM 0 HB VAL A 14 10.178 8.098 6.559 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.964 10.136 7.274 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.963 10.457 5.837 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.204 10.246 5.669 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.942 7.876 7.609 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.178 7.980 6.006 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.214 6.591 6.409 1.00 0.00 H new ATOM 212 N ARG A 15 10.236 6.008 5.455 1.00 0.00 N ATOM 213 CA ARG A 15 10.790 4.666 5.406 1.00 0.00 C ATOM 214 C ARG A 15 9.811 3.715 4.734 1.00 0.00 C ATOM 215 O ARG A 15 10.143 3.055 3.750 1.00 0.00 O ATOM 216 CB ARG A 15 11.087 4.173 6.825 1.00 0.00 C ATOM 217 CG ARG A 15 11.900 2.879 6.756 1.00 0.00 C ATOM 218 CD ARG A 15 12.127 2.339 8.169 1.00 0.00 C ATOM 219 NE ARG A 15 13.016 3.227 8.912 1.00 0.00 N ATOM 220 CZ ARG A 15 13.363 2.960 10.167 1.00 0.00 C ATOM 221 NH1 ARG A 15 14.160 3.768 10.810 1.00 0.00 N ATOM 222 NH2 ARG A 15 12.909 1.887 10.754 1.00 0.00 N ATOM 0 H ARG A 15 10.013 6.342 6.393 1.00 0.00 H new ATOM 0 HA ARG A 15 11.714 4.692 4.829 1.00 0.00 H new ATOM 0 HB2 ARG A 15 11.640 4.933 7.377 1.00 0.00 H new ATOM 0 HB3 ARG A 15 10.155 4.001 7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 15 11.374 2.139 6.153 1.00 0.00 H new ATOM 0 HG3 ARG A 15 12.857 3.065 6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.173 2.249 8.689 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.558 1.339 8.119 1.00 0.00 H new ATOM 0 HE ARG A 15 13.377 4.067 8.460 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.517 4.605 10.350 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.426 3.563 11.773 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.288 1.254 10.250 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.175 1.681 11.717 1.00 0.00 H new ATOM 236 N VAL A 16 8.595 3.654 5.269 1.00 0.00 N ATOM 237 CA VAL A 16 7.562 2.780 4.717 1.00 0.00 C ATOM 238 C VAL A 16 6.220 3.498 4.685 1.00 0.00 C ATOM 239 O VAL A 16 6.038 4.528 5.334 1.00 0.00 O ATOM 240 CB VAL A 16 7.451 1.507 5.562 1.00 0.00 C ATOM 241 CG1 VAL A 16 8.603 0.560 5.219 1.00 0.00 C ATOM 242 CG2 VAL A 16 7.519 1.875 7.046 1.00 0.00 C ATOM 0 H VAL A 16 8.300 4.197 6.081 1.00 0.00 H new ATOM 0 HA VAL A 16 7.839 2.512 3.698 1.00 0.00 H new ATOM 0 HB VAL A 16 6.502 1.013 5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.522 -0.345 5.821 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.556 0.298 4.162 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.553 1.052 5.429 1.00 0.00 H new ATOM 0 HG21 VAL A 16 7.440 0.971 7.649 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.468 2.369 7.255 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.698 2.548 7.292 1.00 0.00 H new ATOM 252 N CYS A 17 5.277 2.941 3.932 1.00 0.00 N ATOM 253 CA CYS A 17 3.943 3.528 3.827 1.00 0.00 C ATOM 254 C CYS A 17 2.894 2.436 3.633 1.00 0.00 C ATOM 255 O CYS A 17 3.254 1.373 3.155 1.00 0.00 O ATOM 256 CB CYS A 17 3.901 4.512 2.648 1.00 0.00 C ATOM 257 SG CYS A 17 4.209 6.193 3.246 1.00 0.00 S ATOM 258 OXT CYS A 17 1.744 2.690 3.947 1.00 0.00 O ATOM 0 H CYS A 17 5.409 2.089 3.388 1.00 0.00 H new ATOM 0 HA CYS A 17 3.720 4.063 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.650 4.237 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.930 4.463 2.155 1.00 0.00 H new