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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 9 ASN :FLIP amide:sc= -3.6! C(o=-15!,f=-6.2!) USER MOD Set 1.2: A 12 SER OG : rot -78:sc= -2.59! USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0842 (180deg=-0.0842) USER MOD Single : A 4 ASN : amide:sc= -1.74! C(o=-1.7!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.695 10.986 1.332 1.00 0.00 N ATOM 2 CA GLY A 1 11.792 10.878 0.370 1.00 0.00 C ATOM 3 C GLY A 1 11.408 9.938 -0.764 1.00 0.00 C ATOM 4 O GLY A 1 12.269 9.330 -1.400 1.00 0.00 O ATOM 0 H3 GLY A 1 10.970 11.630 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.032 11.863 -0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.688 10.510 0.869 1.00 0.00 H new ATOM 8 N ARG A 2 10.101 9.818 -1.007 1.00 0.00 N ATOM 9 CA ARG A 2 9.585 8.949 -2.055 1.00 0.00 C ATOM 10 C ARG A 2 8.612 9.735 -2.946 1.00 0.00 C ATOM 11 O ARG A 2 7.892 10.606 -2.458 1.00 0.00 O ATOM 12 CB ARG A 2 8.849 7.762 -1.421 1.00 0.00 C ATOM 13 CG ARG A 2 9.794 7.004 -0.477 1.00 0.00 C ATOM 14 CD ARG A 2 8.978 6.151 0.499 1.00 0.00 C ATOM 15 NE ARG A 2 7.815 5.584 -0.180 1.00 0.00 N ATOM 16 CZ ARG A 2 7.283 4.424 0.202 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.245 3.942 -0.428 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.794 3.770 1.208 1.00 0.00 N ATOM 0 H ARG A 2 9.380 10.317 -0.486 1.00 0.00 H new ATOM 0 HA ARG A 2 10.415 8.583 -2.660 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.977 8.116 -0.870 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.484 7.092 -2.199 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.467 6.370 -1.054 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.415 7.710 0.074 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.599 5.351 0.902 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.655 6.760 1.343 1.00 0.00 H new ATOM 0 HE ARG A 2 7.401 6.088 -0.964 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.842 4.454 -1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.838 3.054 -0.135 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.602 4.147 1.704 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.386 2.882 1.499 1.00 0.00 H new ATOM 32 N PRO A 3 8.568 9.449 -4.224 1.00 0.00 N ATOM 33 CA PRO A 3 7.655 10.149 -5.179 1.00 0.00 C ATOM 34 C PRO A 3 6.190 9.756 -4.971 1.00 0.00 C ATOM 35 O PRO A 3 5.676 8.867 -5.649 1.00 0.00 O ATOM 36 CB PRO A 3 8.162 9.685 -6.554 1.00 0.00 C ATOM 37 CG PRO A 3 8.759 8.341 -6.296 1.00 0.00 C ATOM 38 CD PRO A 3 9.380 8.428 -4.903 1.00 0.00 C ATOM 0 HA PRO A 3 7.672 11.232 -5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.349 9.626 -7.278 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.901 10.377 -6.959 1.00 0.00 H new ATOM 0 HG2 PRO A 3 8.000 7.560 -6.339 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.511 8.096 -7.046 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.336 7.470 -4.384 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.430 8.717 -4.950 1.00 0.00 H new ATOM 46 N ASN A 4 5.527 10.433 -4.037 1.00 0.00 N ATOM 47 CA ASN A 4 4.121 10.159 -3.746 1.00 0.00 C ATOM 48 C ASN A 4 3.582 11.172 -2.734 1.00 0.00 C ATOM 49 O ASN A 4 3.607 12.375 -2.983 1.00 0.00 O ATOM 50 CB ASN A 4 3.958 8.740 -3.193 1.00 0.00 C ATOM 51 CG ASN A 4 2.477 8.391 -3.090 1.00 0.00 C ATOM 52 OD1 ASN A 4 1.686 8.777 -3.950 1.00 0.00 O ATOM 53 ND2 ASN A 4 2.052 7.679 -2.081 1.00 0.00 N ATOM 0 H ASN A 4 5.939 11.174 -3.469 1.00 0.00 H new ATOM 0 HA ASN A 4 3.554 10.246 -4.673 1.00 0.00 H new ATOM 0 HB2 ASN A 4 4.465 8.026 -3.843 1.00 0.00 H new ATOM 0 HB3 ASN A 4 4.427 8.666 -2.212 1.00 0.00 H new ATOM 0 HD21 ASN A 4 1.063 7.442 -2.005 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.709 7.360 -1.369 1.00 0.00 H new ATOM 60 N TRP A 5 3.098 10.678 -1.595 1.00 0.00 N ATOM 61 CA TRP A 5 2.561 11.556 -0.556 1.00 0.00 C ATOM 62 C TRP A 5 2.173 10.755 0.683 1.00 0.00 C ATOM 63 O TRP A 5 1.121 10.115 0.711 1.00 0.00 O ATOM 64 CB TRP A 5 1.337 12.318 -1.091 1.00 0.00 C ATOM 65 CG TRP A 5 0.623 13.005 0.038 1.00 0.00 C ATOM 66 CD1 TRP A 5 1.226 13.620 1.083 1.00 0.00 C ATOM 67 CD2 TRP A 5 -0.812 13.150 0.253 1.00 0.00 C ATOM 68 NE1 TRP A 5 0.253 14.131 1.923 1.00 0.00 N ATOM 69 CE2 TRP A 5 -1.018 13.868 1.454 1.00 0.00 C ATOM 70 CE3 TRP A 5 -1.944 12.732 -0.471 1.00 0.00 C ATOM 71 CZ2 TRP A 5 -2.300 14.161 1.922 1.00 0.00 C ATOM 72 CZ3 TRP A 5 -3.237 13.026 -0.003 1.00 0.00 C ATOM 73 CH2 TRP A 5 -3.414 13.738 1.191 1.00 0.00 C ATOM 0 H TRP A 5 3.066 9.684 -1.369 1.00 0.00 H new ATOM 0 HA TRP A 5 3.336 12.270 -0.277 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.652 13.052 -1.833 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.660 11.627 -1.593 1.00 0.00 H new ATOM 0 HD1 TRP A 5 2.292 13.699 1.236 1.00 0.00 H new ATOM 0 HE1 TRP A 5 0.451 14.640 2.784 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -1.819 12.182 -1.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -2.430 14.711 2.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -4.099 12.701 -0.567 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -4.410 13.960 1.546 1.00 0.00 H new ATOM 84 N GLY A 6 3.016 10.804 1.718 1.00 0.00 N ATOM 85 CA GLY A 6 2.723 10.083 2.960 1.00 0.00 C ATOM 86 C GLY A 6 3.065 10.918 4.187 1.00 0.00 C ATOM 87 O GLY A 6 2.254 11.025 5.107 1.00 0.00 O ATOM 0 H GLY A 6 3.892 11.326 1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.667 9.814 2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.289 9.152 2.983 1.00 0.00 H new ATOM 91 N PHE A 7 4.262 11.501 4.212 1.00 0.00 N ATOM 92 CA PHE A 7 4.663 12.306 5.363 1.00 0.00 C ATOM 93 C PHE A 7 5.798 13.273 5.035 1.00 0.00 C ATOM 94 O PHE A 7 5.647 14.485 5.192 1.00 0.00 O ATOM 95 CB PHE A 7 5.118 11.388 6.495 1.00 0.00 C ATOM 96 CG PHE A 7 3.947 10.608 7.036 1.00 0.00 C ATOM 97 CD1 PHE A 7 3.688 9.319 6.561 1.00 0.00 C ATOM 98 CD2 PHE A 7 3.121 11.173 8.016 1.00 0.00 C ATOM 99 CE1 PHE A 7 2.603 8.592 7.064 1.00 0.00 C ATOM 100 CE2 PHE A 7 2.036 10.446 8.519 1.00 0.00 C ATOM 101 CZ PHE A 7 1.777 9.156 8.043 1.00 0.00 C ATOM 0 H PHE A 7 4.956 11.434 3.468 1.00 0.00 H new ATOM 0 HA PHE A 7 3.794 12.894 5.659 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.884 10.703 6.132 1.00 0.00 H new ATOM 0 HB3 PHE A 7 5.570 11.978 7.292 1.00 0.00 H new ATOM 0 HD1 PHE A 7 4.325 8.884 5.806 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.321 12.169 8.383 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.403 7.596 6.697 1.00 0.00 H new ATOM 0 HE2 PHE A 7 1.399 10.881 9.275 1.00 0.00 H new ATOM 0 HZ PHE A 7 0.939 8.595 8.431 1.00 0.00 H new ATOM 111 N GLU A 8 6.947 12.740 4.617 1.00 0.00 N ATOM 112 CA GLU A 8 8.094 13.596 4.326 1.00 0.00 C ATOM 113 C GLU A 8 7.734 14.713 3.354 1.00 0.00 C ATOM 114 O GLU A 8 6.885 14.541 2.478 1.00 0.00 O ATOM 115 CB GLU A 8 9.252 12.782 3.741 1.00 0.00 C ATOM 116 CG GLU A 8 8.811 12.035 2.463 1.00 0.00 C ATOM 117 CD GLU A 8 9.922 12.065 1.411 1.00 0.00 C ATOM 118 OE1 GLU A 8 10.072 13.048 0.684 1.00 0.00 O ATOM 0 H GLU A 8 7.106 11.742 4.475 1.00 0.00 H new ATOM 0 HA GLU A 8 8.400 14.040 5.273 1.00 0.00 H new ATOM 0 HB2 GLU A 8 10.087 13.444 3.510 1.00 0.00 H new ATOM 0 HB3 GLU A 8 9.608 12.065 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.561 11.002 2.707 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.909 12.494 2.060 1.00 0.00 H new ATOM 125 N ASN A 9 8.397 15.856 3.510 1.00 0.00 N ATOM 126 CA ASN A 9 8.156 16.995 2.632 1.00 0.00 C ATOM 127 C ASN A 9 6.662 17.328 2.610 1.00 0.00 C ATOM 128 O ASN A 9 6.208 18.158 1.822 1.00 0.00 O ATOM 129 CB ASN A 9 8.715 16.661 1.218 1.00 0.00 C ATOM 130 CG ASN A 9 7.690 16.901 0.105 1.00 0.00 C ATOM 131 OD1 ASN A 9 6.827 15.965 -0.191 1.00 0.00 O flip ATOM 132 ND2 ASN A 9 7.678 17.968 -0.507 1.00 0.00 N flip ATOM 0 H ASN A 9 9.100 16.017 4.231 1.00 0.00 H new ATOM 0 HA ASN A 9 8.671 17.883 2.998 1.00 0.00 H new ATOM 0 HB2 ASN A 9 9.600 17.269 1.029 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.033 15.619 1.195 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.352 18.697 -0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.994 18.124 -1.247 1.00 0.00 H new ATOM 139 N ASP A 10 5.910 16.679 3.489 1.00 0.00 N ATOM 140 CA ASP A 10 4.475 16.915 3.570 1.00 0.00 C ATOM 141 C ASP A 10 3.831 16.738 2.200 1.00 0.00 C ATOM 142 O ASP A 10 2.742 17.253 1.945 1.00 0.00 O ATOM 143 CB ASP A 10 4.208 18.332 4.079 1.00 0.00 C ATOM 144 CG ASP A 10 4.564 18.429 5.558 1.00 0.00 C ATOM 145 OD1 ASP A 10 4.730 17.390 6.177 1.00 0.00 O ATOM 146 OD2 ASP A 10 4.667 19.540 6.052 1.00 0.00 O ATOM 0 H ASP A 10 6.266 15.990 4.151 1.00 0.00 H new ATOM 0 HA ASP A 10 4.043 16.193 4.262 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.796 19.050 3.507 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.159 18.589 3.931 1.00 0.00 H new ATOM 151 N TRP A 11 4.508 16.003 1.323 1.00 0.00 N ATOM 152 CA TRP A 11 3.987 15.759 -0.018 1.00 0.00 C ATOM 153 C TRP A 11 4.613 14.494 -0.616 1.00 0.00 C ATOM 154 O TRP A 11 4.432 14.213 -1.799 1.00 0.00 O ATOM 155 CB TRP A 11 4.257 16.988 -0.924 1.00 0.00 C ATOM 156 CG TRP A 11 3.047 17.873 -0.977 1.00 0.00 C ATOM 157 CD1 TRP A 11 1.837 17.503 -1.456 1.00 0.00 C ATOM 158 CD2 TRP A 11 2.911 19.258 -0.543 1.00 0.00 C ATOM 159 NE1 TRP A 11 0.966 18.573 -1.345 1.00 0.00 N ATOM 160 CE2 TRP A 11 1.581 19.676 -0.787 1.00 0.00 C ATOM 161 CE3 TRP A 11 3.802 20.181 0.034 1.00 0.00 C ATOM 162 CZ2 TRP A 11 1.151 20.966 -0.470 1.00 0.00 C ATOM 163 CZ3 TRP A 11 3.372 21.479 0.353 1.00 0.00 C ATOM 164 CH2 TRP A 11 2.049 21.870 0.103 1.00 0.00 C ATOM 0 H TRP A 11 5.411 15.569 1.514 1.00 0.00 H new ATOM 0 HA TRP A 11 2.910 15.605 0.046 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.110 17.549 -0.542 1.00 0.00 H new ATOM 0 HB3 TRP A 11 4.518 16.657 -1.929 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.591 16.532 -1.859 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.010 18.550 -1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.823 19.890 0.233 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.131 21.263 -0.666 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.065 22.181 0.794 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.724 22.869 0.353 1.00 0.00 H new ATOM 175 N SER A 12 5.336 13.725 0.206 1.00 0.00 N ATOM 176 CA SER A 12 5.962 12.486 -0.261 1.00 0.00 C ATOM 177 C SER A 12 5.881 11.417 0.827 1.00 0.00 C ATOM 178 O SER A 12 5.678 11.726 2.001 1.00 0.00 O ATOM 179 CB SER A 12 7.427 12.748 -0.635 1.00 0.00 C ATOM 180 OG SER A 12 7.917 13.835 0.135 1.00 0.00 O ATOM 0 H SER A 12 5.501 13.938 1.190 1.00 0.00 H new ATOM 0 HA SER A 12 5.430 12.131 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.027 11.857 -0.451 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.509 12.974 -1.698 1.00 0.00 H new ATOM 0 HG SER A 12 7.595 14.678 -0.247 1.00 0.00 H new ATOM 186 N CYS A 13 6.047 10.158 0.427 1.00 0.00 N ATOM 187 CA CYS A 13 5.998 9.049 1.376 1.00 0.00 C ATOM 188 C CYS A 13 7.364 8.866 2.031 1.00 0.00 C ATOM 189 O CYS A 13 8.397 9.110 1.405 1.00 0.00 O ATOM 190 CB CYS A 13 5.558 7.757 0.651 1.00 0.00 C ATOM 191 SG CYS A 13 3.819 7.400 1.027 1.00 0.00 S ATOM 0 H CYS A 13 6.215 9.882 -0.540 1.00 0.00 H new ATOM 0 HA CYS A 13 5.270 9.271 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.691 7.870 -0.425 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.186 6.922 0.964 1.00 0.00 H new ATOM 196 N VAL A 14 7.365 8.438 3.297 1.00 0.00 N ATOM 197 CA VAL A 14 8.611 8.233 4.043 1.00 0.00 C ATOM 198 C VAL A 14 8.699 6.794 4.553 1.00 0.00 C ATOM 199 O VAL A 14 7.681 6.146 4.793 1.00 0.00 O ATOM 200 CB VAL A 14 8.676 9.212 5.224 1.00 0.00 C ATOM 201 CG1 VAL A 14 7.738 8.775 6.347 1.00 0.00 C ATOM 202 CG2 VAL A 14 10.109 9.271 5.759 1.00 0.00 C ATOM 0 H VAL A 14 6.519 8.227 3.826 1.00 0.00 H new ATOM 0 HA VAL A 14 9.453 8.417 3.376 1.00 0.00 H new ATOM 0 HB VAL A 14 8.365 10.196 4.873 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.802 9.485 7.172 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.714 8.744 5.974 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.027 7.784 6.698 1.00 0.00 H new ATOM 0 HG21 VAL A 14 10.156 9.966 6.597 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.414 8.279 6.092 1.00 0.00 H new ATOM 0 HG23 VAL A 14 10.779 9.610 4.969 1.00 0.00 H new ATOM 212 N ARG A 15 9.924 6.301 4.712 1.00 0.00 N ATOM 213 CA ARG A 15 10.139 4.937 5.191 1.00 0.00 C ATOM 214 C ARG A 15 9.172 3.964 4.513 1.00 0.00 C ATOM 215 O ARG A 15 9.060 3.940 3.289 1.00 0.00 O ATOM 216 CB ARG A 15 9.951 4.880 6.714 1.00 0.00 C ATOM 217 CG ARG A 15 10.583 3.589 7.279 1.00 0.00 C ATOM 218 CD ARG A 15 12.050 3.839 7.650 1.00 0.00 C ATOM 219 NE ARG A 15 12.133 4.713 8.814 1.00 0.00 N ATOM 220 CZ ARG A 15 13.300 5.184 9.241 1.00 0.00 C ATOM 221 NH1 ARG A 15 13.344 5.967 10.285 1.00 0.00 N ATOM 222 NH2 ARG A 15 14.401 4.860 8.621 1.00 0.00 N ATOM 0 H ARG A 15 10.779 6.822 4.518 1.00 0.00 H new ATOM 0 HA ARG A 15 11.158 4.643 4.941 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.411 5.753 7.178 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.889 4.912 6.959 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.029 3.258 8.157 1.00 0.00 H new ATOM 0 HG3 ARG A 15 10.518 2.790 6.541 1.00 0.00 H new ATOM 0 HD2 ARG A 15 12.546 2.892 7.861 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.574 4.292 6.808 1.00 0.00 H new ATOM 0 HE ARG A 15 11.279 4.968 9.310 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.483 6.217 10.772 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.239 6.329 10.614 1.00 0.00 H new ATOM 0 HH21 ARG A 15 14.366 4.245 7.808 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.296 5.222 8.949 1.00 0.00 H new ATOM 236 N VAL A 16 8.485 3.158 5.318 1.00 0.00 N ATOM 237 CA VAL A 16 7.539 2.182 4.788 1.00 0.00 C ATOM 238 C VAL A 16 6.378 2.873 4.078 1.00 0.00 C ATOM 239 O VAL A 16 5.992 2.481 2.978 1.00 0.00 O ATOM 240 CB VAL A 16 6.997 1.319 5.929 1.00 0.00 C ATOM 241 CG1 VAL A 16 5.944 0.351 5.386 1.00 0.00 C ATOM 242 CG2 VAL A 16 8.146 0.529 6.558 1.00 0.00 C ATOM 0 H VAL A 16 8.565 3.161 6.335 1.00 0.00 H new ATOM 0 HA VAL A 16 8.063 1.556 4.065 1.00 0.00 H new ATOM 0 HB VAL A 16 6.540 1.959 6.684 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.559 -0.263 6.201 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.126 0.916 4.940 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.396 -0.291 4.630 1.00 0.00 H new ATOM 0 HG21 VAL A 16 7.762 -0.087 7.371 1.00 0.00 H new ATOM 0 HG22 VAL A 16 8.604 -0.111 5.803 1.00 0.00 H new ATOM 0 HG23 VAL A 16 8.893 1.221 6.948 1.00 0.00 H new ATOM 252 N CYS A 17 5.820 3.899 4.718 1.00 0.00 N ATOM 253 CA CYS A 17 4.696 4.631 4.141 1.00 0.00 C ATOM 254 C CYS A 17 3.549 3.665 3.837 1.00 0.00 C ATOM 255 O CYS A 17 2.444 4.138 3.620 1.00 0.00 O ATOM 256 CB CYS A 17 5.154 5.374 2.864 1.00 0.00 C ATOM 257 SG CYS A 17 3.814 5.474 1.640 1.00 0.00 S ATOM 258 OXT CYS A 17 3.791 2.469 3.831 1.00 0.00 O ATOM 0 H CYS A 17 6.126 4.240 5.630 1.00 0.00 H new ATOM 0 HA CYS A 17 4.337 5.372 4.855 1.00 0.00 H new ATOM 0 HB2 CYS A 17 5.486 6.379 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.010 4.858 2.428 1.00 0.00 H new TER 263 CYS A 17