USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 7.160 15.189 0.362 1.00 0.00 N ATOM 10 CA CYS A 2 7.128 14.280 -0.817 1.00 0.00 C ATOM 11 C CYS A 2 8.307 13.242 -0.893 1.00 0.00 C ATOM 12 O CYS A 2 8.286 12.262 -0.145 1.00 0.00 O ATOM 13 CB CYS A 2 6.927 15.257 -1.998 1.00 0.00 C ATOM 14 SG CYS A 2 6.801 14.382 -3.562 1.00 0.00 S ATOM 0 HA CYS A 2 6.321 13.547 -0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.024 15.845 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.761 15.958 -2.038 1.00 0.00 H new ATOM 19 N CYS A 3 9.323 13.420 -1.752 1.00 0.00 N ATOM 20 CA CYS A 3 10.585 12.632 -1.697 1.00 0.00 C ATOM 21 C CYS A 3 11.529 13.104 -0.537 1.00 0.00 C ATOM 22 O CYS A 3 11.829 12.317 0.366 1.00 0.00 O ATOM 23 CB CYS A 3 11.189 12.711 -3.121 1.00 0.00 C ATOM 24 SG CYS A 3 12.870 12.058 -3.169 1.00 0.00 S ATOM 0 H CYS A 3 9.303 14.108 -2.504 1.00 0.00 H new ATOM 0 HA CYS A 3 10.414 11.587 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.561 12.151 -3.814 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.191 13.747 -3.459 1.00 0.00 H new ATOM 29 N SER A 4 11.972 14.379 -0.550 1.00 0.00 N ATOM 30 CA SER A 4 12.724 15.026 0.571 1.00 0.00 C ATOM 31 C SER A 4 14.011 14.265 1.060 1.00 0.00 C ATOM 32 O SER A 4 14.085 13.714 2.162 1.00 0.00 O ATOM 33 CB SER A 4 11.714 15.434 1.674 1.00 0.00 C ATOM 34 OG SER A 4 12.181 16.563 2.410 1.00 0.00 O ATOM 0 H SER A 4 11.821 15.003 -1.343 1.00 0.00 H new ATOM 0 HA SER A 4 13.191 15.934 0.190 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.750 15.666 1.220 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.554 14.596 2.352 1.00 0.00 H new ATOM 0 HG SER A 4 11.524 16.800 3.098 1.00 0.00 H new ATOM 40 N ASP A 5 15.006 14.172 0.167 1.00 0.00 N ATOM 41 CA ASP A 5 15.999 13.059 0.141 1.00 0.00 C ATOM 42 C ASP A 5 17.425 13.567 -0.305 1.00 0.00 C ATOM 43 O ASP A 5 17.509 14.575 -1.020 1.00 0.00 O ATOM 44 CB ASP A 5 15.417 12.019 -0.871 1.00 0.00 C ATOM 45 CG ASP A 5 16.099 10.654 -0.924 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.049 10.401 -1.661 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.560 9.755 -0.055 1.00 0.00 O ATOM 0 H ASP A 5 15.156 14.864 -0.567 1.00 0.00 H new ATOM 0 HA ASP A 5 16.144 12.623 1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.365 11.864 -0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.456 12.457 -1.868 1.00 0.00 H new ATOM 53 N PRO A 6 18.563 12.860 -0.040 1.00 0.00 N ATOM 54 CA PRO A 6 19.851 13.097 -0.762 1.00 0.00 C ATOM 55 C PRO A 6 19.844 13.202 -2.331 1.00 0.00 C ATOM 56 O PRO A 6 20.424 14.145 -2.876 1.00 0.00 O ATOM 57 CB PRO A 6 20.741 11.979 -0.196 1.00 0.00 C ATOM 58 CG PRO A 6 20.179 11.694 1.198 1.00 0.00 C ATOM 59 CD PRO A 6 18.673 11.863 1.045 1.00 0.00 C ATOM 0 HA PRO A 6 20.206 14.111 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.706 11.090 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.784 12.292 -0.145 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.434 10.688 1.530 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.583 12.385 1.938 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.185 10.924 0.782 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.210 12.216 1.967 1.00 0.00 H new ATOM 67 N ARG A 7 19.126 12.318 -3.056 1.00 0.00 N ATOM 68 CA ARG A 7 18.790 12.548 -4.501 1.00 0.00 C ATOM 69 C ARG A 7 17.847 13.766 -4.832 1.00 0.00 C ATOM 70 O ARG A 7 17.966 14.369 -5.901 1.00 0.00 O ATOM 71 CB ARG A 7 18.291 11.221 -5.153 1.00 0.00 C ATOM 72 CG ARG A 7 16.779 10.897 -5.036 1.00 0.00 C ATOM 73 CD ARG A 7 16.374 9.543 -5.631 1.00 0.00 C ATOM 74 NE ARG A 7 14.893 9.415 -5.567 1.00 0.00 N ATOM 75 CZ ARG A 7 14.199 8.900 -4.553 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.723 8.394 -3.480 1.00 0.00 N ATOM 77 NH2 ARG A 7 12.923 8.898 -4.655 1.00 0.00 N ATOM 0 H ARG A 7 18.765 11.442 -2.680 1.00 0.00 H new ATOM 0 HA ARG A 7 19.731 12.860 -4.954 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.550 11.247 -6.212 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.848 10.396 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.496 10.917 -3.984 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.212 11.683 -5.534 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.715 9.467 -6.663 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.847 8.731 -5.079 1.00 0.00 H new ATOM 0 HE ARG A 7 14.362 9.751 -6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.737 8.372 -3.369 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.121 8.019 -2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.477 9.281 -5.489 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.352 8.514 -3.902 1.00 0.00 H new ATOM 90 N CYS A 8 16.873 14.072 -3.957 1.00 0.00 N ATOM 91 CA CYS A 8 15.901 15.167 -4.167 1.00 0.00 C ATOM 92 C CYS A 8 16.376 16.511 -3.521 1.00 0.00 C ATOM 93 O CYS A 8 15.932 16.896 -2.434 1.00 0.00 O ATOM 94 CB CYS A 8 14.544 14.656 -3.625 1.00 0.00 C ATOM 95 SG CYS A 8 13.972 13.147 -4.446 1.00 0.00 S ATOM 0 H CYS A 8 16.735 13.568 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 8 15.803 15.414 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.635 14.468 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.793 15.436 -3.749 1.00 0.00 H new ATOM 100 N ALA A 9 17.248 17.254 -4.220 1.00 0.00 N ATOM 101 CA ALA A 9 17.611 18.646 -3.836 1.00 0.00 C ATOM 102 C ALA A 9 16.499 19.702 -4.148 1.00 0.00 C ATOM 103 O ALA A 9 15.990 20.347 -3.226 1.00 0.00 O ATOM 104 CB ALA A 9 18.980 18.963 -4.464 1.00 0.00 C ATOM 0 H ALA A 9 17.722 16.921 -5.059 1.00 0.00 H new ATOM 0 HA ALA A 9 17.692 18.714 -2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.275 19.979 -4.200 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.724 18.260 -4.089 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.912 18.875 -5.548 1.00 0.00 H new ATOM 110 N TRP A 10 16.076 19.818 -5.420 1.00 0.00 N ATOM 111 CA TRP A 10 14.762 20.428 -5.778 1.00 0.00 C ATOM 112 C TRP A 10 13.909 19.512 -6.735 1.00 0.00 C ATOM 113 O TRP A 10 13.391 19.960 -7.762 1.00 0.00 O ATOM 114 CB TRP A 10 15.040 21.864 -6.307 1.00 0.00 C ATOM 115 CG TRP A 10 13.861 22.813 -6.101 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.879 23.168 -7.046 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.525 23.477 -4.939 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.916 24.035 -6.489 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.350 24.224 -5.188 1.00 0.00 C ATOM 120 CE3 TRP A 10 14.138 23.501 -3.659 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.783 25.010 -4.166 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.564 24.296 -2.666 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.403 25.039 -2.914 1.00 0.00 C ATOM 0 H TRP A 10 16.618 19.500 -6.224 1.00 0.00 H new ATOM 0 HA TRP A 10 14.120 20.511 -4.901 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.917 22.268 -5.802 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.278 21.814 -7.369 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.865 22.820 -8.068 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.091 24.431 -6.940 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.026 22.919 -3.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.884 25.581 -4.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 14.023 24.339 -1.689 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.980 25.644 -2.125 1.00 0.00 H new ATOM 134 N ARG A 11 13.733 18.224 -6.386 1.00 0.00 N ATOM 135 CA ARG A 11 13.011 17.227 -7.235 1.00 0.00 C ATOM 136 C ARG A 11 11.504 17.081 -6.829 1.00 0.00 C ATOM 137 O ARG A 11 10.625 17.389 -7.639 1.00 0.00 O ATOM 138 CB ARG A 11 13.843 15.914 -7.202 1.00 0.00 C ATOM 139 CG ARG A 11 13.533 14.884 -8.309 1.00 0.00 C ATOM 140 CD ARG A 11 14.442 13.645 -8.208 1.00 0.00 C ATOM 141 NE ARG A 11 14.263 12.808 -9.422 1.00 0.00 N ATOM 142 CZ ARG A 11 14.868 11.647 -9.656 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.695 11.074 -8.840 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.610 11.047 -10.763 1.00 0.00 N ATOM 0 H ARG A 11 14.083 17.834 -5.511 1.00 0.00 H new ATOM 0 HA ARG A 11 12.942 17.558 -8.271 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.899 16.176 -7.263 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.689 15.435 -6.235 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.490 14.576 -8.237 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.661 15.350 -9.286 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.484 13.950 -8.113 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.195 13.070 -7.316 1.00 0.00 H new ATOM 0 HE ARG A 11 13.622 13.153 -10.137 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.920 11.516 -7.949 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.121 10.181 -9.089 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.959 11.463 -11.429 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.056 10.155 -10.975 1.00 0.00 H new ATOM 157 N CYS A 12 11.207 16.634 -5.591 1.00 0.00 N ATOM 158 CA CYS A 12 9.847 16.724 -5.000 1.00 0.00 C ATOM 159 C CYS A 12 9.974 16.850 -3.460 1.00 0.00 C ATOM 160 O CYS A 12 10.488 15.997 -2.736 1.00 0.00 O ATOM 161 CB CYS A 12 9.021 15.498 -5.447 1.00 0.00 C ATOM 162 SG CYS A 12 7.277 15.656 -5.024 1.00 0.00 S ATOM 163 OXT CYS A 12 9.464 18.016 -2.977 1.00 0.00 O ATOM 0 H CYS A 12 11.895 16.203 -4.973 1.00 0.00 H new ATOM 0 HA CYS A 12 9.317 17.610 -5.351 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.121 15.369 -6.525 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.426 14.600 -4.980 1.00 0.00 H new