USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.059 2.106 -2.884 1.00 3.35 N ATOM 2 CA GLY A 1 -7.998 3.015 -2.496 1.00 51.34 C ATOM 3 C GLY A 1 -6.664 2.313 -2.332 1.00 64.34 C ATOM 4 O GLY A 1 -6.365 1.771 -1.268 1.00 51.22 O ATOM 0 H1 GLY A 1 -9.950 2.634 -2.983 1.00 3.35 H new ATOM 0 H2 GLY A 1 -8.819 1.659 -3.792 1.00 3.35 H new ATOM 0 H3 GLY A 1 -9.171 1.372 -2.156 1.00 3.35 H new ATOM 0 HA2 GLY A 1 -7.903 3.799 -3.247 1.00 51.34 H new ATOM 0 HA3 GLY A 1 -8.266 3.503 -1.559 1.00 51.34 H new ATOM 8 N CYS A 2 -5.859 2.322 -3.390 1.00 14.25 N ATOM 9 CA CYS A 2 -4.550 1.680 -3.360 1.00 31.03 C ATOM 10 C CYS A 2 -3.457 2.654 -3.792 1.00 14.42 C ATOM 11 O CYS A 2 -3.689 3.537 -4.617 1.00 54.33 O ATOM 12 CB CYS A 2 -4.542 0.451 -4.271 1.00 2.30 C ATOM 13 SG CYS A 2 -2.987 -0.497 -4.225 1.00 44.04 S ATOM 0 H CYS A 2 -6.090 2.767 -4.278 1.00 14.25 H new ATOM 0 HA CYS A 2 -4.349 1.367 -2.336 1.00 31.03 H new ATOM 0 HB2 CYS A 2 -5.364 -0.205 -3.985 1.00 2.30 H new ATOM 0 HB3 CYS A 2 -4.730 0.770 -5.296 1.00 2.30 H new ATOM 18 N TRP A 3 -2.266 2.485 -3.228 1.00 31.23 N ATOM 19 CA TRP A 3 -1.137 3.348 -3.554 1.00 32.53 C ATOM 20 C TRP A 3 0.154 2.809 -2.947 1.00 21.15 C ATOM 21 O TRP A 3 0.150 2.147 -1.909 1.00 42.32 O ATOM 22 CB TRP A 3 -1.396 4.770 -3.053 1.00 40.13 C ATOM 23 CG TRP A 3 -1.351 4.892 -1.560 1.00 22.13 C ATOM 24 CD1 TRP A 3 -0.282 5.270 -0.800 1.00 34.04 C ATOM 25 CD2 TRP A 3 -2.423 4.632 -0.648 1.00 10.34 C ATOM 26 NE1 TRP A 3 -0.624 5.261 0.531 1.00 32.24 N ATOM 27 CE2 TRP A 3 -1.932 4.873 0.651 1.00 34.53 C ATOM 28 CE3 TRP A 3 -3.750 4.220 -0.801 1.00 34.31 C ATOM 29 CZ2 TRP A 3 -2.723 4.716 1.787 1.00 25.23 C ATOM 30 CZ3 TRP A 3 -4.533 4.064 0.327 1.00 12.05 C ATOM 31 CH2 TRP A 3 -4.019 4.312 1.607 1.00 52.13 C ATOM 0 H TRP A 3 -2.058 1.758 -2.543 1.00 31.23 H new ATOM 0 HA TRP A 3 -1.026 3.366 -4.638 1.00 32.53 H new ATOM 0 HB2 TRP A 3 -0.655 5.441 -3.488 1.00 40.13 H new ATOM 0 HB3 TRP A 3 -2.372 5.100 -3.408 1.00 40.13 H new ATOM 0 HD1 TRP A 3 0.690 5.537 -1.188 1.00 34.04 H new ATOM 0 HE1 TRP A 3 -0.004 5.504 1.304 1.00 32.24 H new ATOM 0 HE3 TRP A 3 -4.156 4.027 -1.783 1.00 34.31 H new ATOM 0 HZ2 TRP A 3 -2.328 4.906 2.774 1.00 25.23 H new ATOM 0 HZ3 TRP A 3 -5.559 3.745 0.220 1.00 12.05 H new ATOM 0 HH2 TRP A 3 -4.658 4.182 2.468 1.00 52.13 H new ATOM 42 N PRO A 4 1.285 3.096 -3.607 1.00 61.53 N ATOM 43 CA PRO A 4 2.604 2.650 -3.150 1.00 72.20 C ATOM 44 C PRO A 4 3.049 3.365 -1.879 1.00 14.14 C ATOM 45 O PRO A 4 2.696 4.521 -1.648 1.00 22.04 O ATOM 46 CB PRO A 4 3.525 3.013 -4.318 1.00 54.54 C ATOM 47 CG PRO A 4 2.836 4.139 -5.009 1.00 71.12 C ATOM 48 CD PRO A 4 1.363 3.881 -4.852 1.00 74.51 C ATOM 0 HA PRO A 4 2.611 1.590 -2.897 1.00 72.20 H new ATOM 0 HB2 PRO A 4 4.513 3.310 -3.966 1.00 54.54 H new ATOM 0 HB3 PRO A 4 3.667 2.165 -4.988 1.00 54.54 H new ATOM 0 HG2 PRO A 4 3.114 5.096 -4.568 1.00 71.12 H new ATOM 0 HG3 PRO A 4 3.115 4.180 -6.062 1.00 71.12 H new ATOM 0 HD2 PRO A 4 0.798 4.810 -4.777 1.00 74.51 H new ATOM 0 HD3 PRO A 4 0.959 3.329 -5.701 1.00 74.51 H new ATOM 56 N VAL A 5 3.827 2.668 -1.056 1.00 72.14 N ATOM 57 CA VAL A 5 4.321 3.236 0.192 1.00 41.44 C ATOM 58 C VAL A 5 5.822 3.013 0.341 1.00 10.35 C ATOM 59 O VAL A 5 6.370 2.000 -0.093 1.00 64.24 O ATOM 60 CB VAL A 5 3.600 2.630 1.410 1.00 31.23 C ATOM 61 CG1 VAL A 5 2.209 3.227 1.559 1.00 31.33 C ATOM 62 CG2 VAL A 5 3.528 1.115 1.287 1.00 41.53 C ATOM 0 H VAL A 5 4.128 1.709 -1.232 1.00 72.14 H new ATOM 0 HA VAL A 5 4.117 4.306 0.155 1.00 41.44 H new ATOM 0 HB VAL A 5 4.171 2.873 2.306 1.00 31.23 H new ATOM 0 HG11 VAL A 5 1.715 2.787 2.425 1.00 31.33 H new ATOM 0 HG12 VAL A 5 2.289 4.305 1.696 1.00 31.33 H new ATOM 0 HG13 VAL A 5 1.625 3.017 0.663 1.00 31.33 H new ATOM 0 HG21 VAL A 5 3.015 0.703 2.156 1.00 41.53 H new ATOM 0 HG22 VAL A 5 2.980 0.849 0.383 1.00 41.53 H new ATOM 0 HG23 VAL A 5 4.537 0.706 1.233 1.00 41.53 H new ATOM 72 N PRO A 6 6.505 3.980 0.972 1.00 63.01 N ATOM 73 CA PRO A 6 7.952 3.912 1.193 1.00 51.44 C ATOM 74 C PRO A 6 8.332 2.844 2.214 1.00 22.22 C ATOM 75 O PRO A 6 9.071 3.112 3.161 1.00 15.44 O ATOM 76 CB PRO A 6 8.296 5.305 1.725 1.00 75.12 C ATOM 77 CG PRO A 6 7.031 5.799 2.339 1.00 41.34 C ATOM 78 CD PRO A 6 5.916 5.216 1.516 1.00 43.41 C ATOM 0 HA PRO A 6 8.491 3.643 0.285 1.00 51.44 H new ATOM 0 HB2 PRO A 6 9.101 5.261 2.458 1.00 75.12 H new ATOM 0 HB3 PRO A 6 8.631 5.963 0.923 1.00 75.12 H new ATOM 0 HG2 PRO A 6 6.954 5.484 3.380 1.00 41.34 H new ATOM 0 HG3 PRO A 6 6.993 6.888 2.332 1.00 41.34 H new ATOM 0 HD2 PRO A 6 5.035 5.008 2.123 1.00 43.41 H new ATOM 0 HD3 PRO A 6 5.604 5.896 0.723 1.00 43.41 H new ATOM 86 N TYR A 7 7.823 1.634 2.013 1.00 45.30 N ATOM 87 CA TYR A 7 8.108 0.525 2.917 1.00 55.11 C ATOM 88 C TYR A 7 7.277 -0.701 2.555 1.00 21.02 C ATOM 89 O TYR A 7 6.156 -0.598 2.055 1.00 32.31 O ATOM 90 CB TYR A 7 7.829 0.936 4.364 1.00 4.11 C ATOM 91 CG TYR A 7 6.544 1.712 4.535 1.00 74.31 C ATOM 92 CD1 TYR A 7 5.310 1.073 4.494 1.00 41.23 C ATOM 93 CD2 TYR A 7 6.562 3.087 4.742 1.00 64.25 C ATOM 94 CE1 TYR A 7 4.134 1.780 4.650 1.00 63.50 C ATOM 95 CE2 TYR A 7 5.390 3.801 4.899 1.00 60.21 C ATOM 96 CZ TYR A 7 4.179 3.144 4.852 1.00 4.14 C ATOM 97 OH TYR A 7 3.009 3.851 5.009 1.00 22.42 O ATOM 0 H TYR A 7 7.211 1.396 1.233 1.00 45.30 H new ATOM 0 HA TYR A 7 9.162 0.268 2.816 1.00 55.11 H new ATOM 0 HB2 TYR A 7 7.789 0.042 4.986 1.00 4.11 H new ATOM 0 HB3 TYR A 7 8.660 1.540 4.728 1.00 4.11 H new ATOM 0 HD1 TYR A 7 5.270 0.005 4.337 1.00 41.23 H new ATOM 0 HD2 TYR A 7 7.509 3.606 4.781 1.00 64.25 H new ATOM 0 HE1 TYR A 7 3.184 1.268 4.614 1.00 63.50 H new ATOM 0 HE2 TYR A 7 5.422 4.869 5.058 1.00 60.21 H new ATOM 0 HH TYR A 7 3.215 4.800 5.143 1.00 22.42 H new ATOM 107 N PRO A 8 7.837 -1.892 2.811 1.00 11.30 N ATOM 108 CA PRO A 8 7.166 -3.163 2.522 1.00 73.43 C ATOM 109 C PRO A 8 5.977 -3.413 3.444 1.00 11.13 C ATOM 110 O PRO A 8 6.064 -3.266 4.662 1.00 55.30 O ATOM 111 CB PRO A 8 8.260 -4.205 2.764 1.00 21.15 C ATOM 112 CG PRO A 8 9.193 -3.559 3.728 1.00 53.12 C ATOM 113 CD PRO A 8 9.170 -2.091 3.405 1.00 72.33 C ATOM 0 HA PRO A 8 6.753 -3.186 1.514 1.00 73.43 H new ATOM 0 HB2 PRO A 8 7.845 -5.127 3.172 1.00 21.15 H new ATOM 0 HB3 PRO A 8 8.769 -4.467 1.836 1.00 21.15 H new ATOM 0 HG2 PRO A 8 8.877 -3.737 4.756 1.00 53.12 H new ATOM 0 HG3 PRO A 8 10.200 -3.965 3.629 1.00 53.12 H new ATOM 0 HD2 PRO A 8 9.307 -1.481 4.298 1.00 72.33 H new ATOM 0 HD3 PRO A 8 9.964 -1.820 2.709 1.00 72.33 H new ATOM 121 N PRO A 9 4.839 -3.802 2.851 1.00 22.34 N ATOM 122 CA PRO A 9 4.723 -3.980 1.401 1.00 24.14 C ATOM 123 C PRO A 9 4.778 -2.655 0.647 1.00 3.33 C ATOM 124 O PRO A 9 4.115 -1.688 1.022 1.00 4.51 O ATOM 125 CB PRO A 9 3.349 -4.634 1.232 1.00 10.35 C ATOM 126 CG PRO A 9 2.577 -4.208 2.433 1.00 5.22 C ATOM 127 CD PRO A 9 3.577 -4.097 3.550 1.00 35.14 C ATOM 0 HA PRO A 9 5.545 -4.571 0.997 1.00 24.14 H new ATOM 0 HB2 PRO A 9 2.864 -4.305 0.313 1.00 10.35 H new ATOM 0 HB3 PRO A 9 3.431 -5.720 1.179 1.00 10.35 H new ATOM 0 HG2 PRO A 9 2.079 -3.254 2.259 1.00 5.22 H new ATOM 0 HG3 PRO A 9 1.800 -4.933 2.675 1.00 5.22 H new ATOM 0 HD2 PRO A 9 3.311 -3.305 4.250 1.00 35.14 H new ATOM 0 HD3 PRO A 9 3.642 -5.021 4.124 1.00 35.14 H new ATOM 135 N PHE A 10 5.572 -2.618 -0.418 1.00 23.24 N ATOM 136 CA PHE A 10 5.714 -1.411 -1.224 1.00 4.32 C ATOM 137 C PHE A 10 4.371 -0.991 -1.815 1.00 25.25 C ATOM 138 O PHE A 10 4.195 0.153 -2.235 1.00 13.11 O ATOM 139 CB PHE A 10 6.729 -1.638 -2.346 1.00 4.32 C ATOM 140 CG PHE A 10 8.139 -1.800 -1.855 1.00 53.22 C ATOM 141 CD1 PHE A 10 8.916 -0.691 -1.561 1.00 1.32 C ATOM 142 CD2 PHE A 10 8.688 -3.061 -1.685 1.00 33.44 C ATOM 143 CE1 PHE A 10 10.214 -0.837 -1.110 1.00 33.00 C ATOM 144 CE2 PHE A 10 9.984 -3.214 -1.233 1.00 42.24 C ATOM 145 CZ PHE A 10 10.749 -2.100 -0.944 1.00 60.30 C ATOM 0 H PHE A 10 6.127 -3.410 -0.743 1.00 23.24 H new ATOM 0 HA PHE A 10 6.072 -0.611 -0.576 1.00 4.32 H new ATOM 0 HB2 PHE A 10 6.444 -2.527 -2.908 1.00 4.32 H new ATOM 0 HB3 PHE A 10 6.688 -0.797 -3.038 1.00 4.32 H new ATOM 0 HD1 PHE A 10 8.502 0.299 -1.686 1.00 1.32 H new ATOM 0 HD2 PHE A 10 8.095 -3.935 -1.909 1.00 33.44 H new ATOM 0 HE1 PHE A 10 10.810 0.036 -0.887 1.00 33.00 H new ATOM 0 HE2 PHE A 10 10.399 -4.203 -1.106 1.00 42.24 H new ATOM 0 HZ PHE A 10 11.762 -2.216 -0.589 1.00 60.30 H new ATOM 155 N PHE A 11 3.427 -1.926 -1.846 1.00 63.41 N ATOM 156 CA PHE A 11 2.100 -1.655 -2.387 1.00 64.11 C ATOM 157 C PHE A 11 1.032 -1.796 -1.306 1.00 72.14 C ATOM 158 O PHE A 11 0.935 -2.830 -0.645 1.00 71.33 O ATOM 159 CB PHE A 11 1.795 -2.605 -3.547 1.00 62.10 C ATOM 160 CG PHE A 11 2.202 -4.026 -3.281 1.00 33.44 C ATOM 161 CD1 PHE A 11 1.334 -4.901 -2.646 1.00 64.32 C ATOM 162 CD2 PHE A 11 3.450 -4.488 -3.665 1.00 73.24 C ATOM 163 CE1 PHE A 11 1.705 -6.209 -2.399 1.00 23.02 C ATOM 164 CE2 PHE A 11 3.827 -5.794 -3.421 1.00 14.44 C ATOM 165 CZ PHE A 11 2.953 -6.656 -2.788 1.00 4.34 C ATOM 0 H PHE A 11 3.556 -2.878 -1.503 1.00 63.41 H new ATOM 0 HA PHE A 11 2.088 -0.629 -2.754 1.00 64.11 H new ATOM 0 HB2 PHE A 11 0.726 -2.575 -3.759 1.00 62.10 H new ATOM 0 HB3 PHE A 11 2.307 -2.250 -4.441 1.00 62.10 H new ATOM 0 HD1 PHE A 11 0.357 -4.556 -2.341 1.00 64.32 H new ATOM 0 HD2 PHE A 11 4.137 -3.819 -4.161 1.00 73.24 H new ATOM 0 HE1 PHE A 11 1.020 -6.881 -1.903 1.00 23.02 H new ATOM 0 HE2 PHE A 11 4.804 -6.141 -3.725 1.00 14.44 H new ATOM 0 HZ PHE A 11 3.245 -7.678 -2.597 1.00 4.34 H new ATOM 175 N ASP A 12 0.235 -0.748 -1.132 1.00 71.20 N ATOM 176 CA ASP A 12 -0.827 -0.754 -0.132 1.00 73.55 C ATOM 177 C ASP A 12 -2.191 -0.557 -0.786 1.00 53.33 C ATOM 178 O ASP A 12 -2.479 0.505 -1.339 1.00 43.51 O ATOM 179 CB ASP A 12 -0.583 0.343 0.907 1.00 52.23 C ATOM 180 CG ASP A 12 -1.133 -0.021 2.272 1.00 72.51 C ATOM 181 OD1 ASP A 12 -2.346 -0.304 2.366 1.00 41.13 O ATOM 182 OD2 ASP A 12 -0.352 -0.021 3.247 1.00 3.42 O ATOM 0 H ASP A 12 0.304 0.116 -1.670 1.00 71.20 H new ATOM 0 HA ASP A 12 -0.819 -1.724 0.365 1.00 73.55 H new ATOM 0 HB2 ASP A 12 0.488 0.531 0.988 1.00 52.23 H new ATOM 0 HB3 ASP A 12 -1.045 1.270 0.568 1.00 52.23 H new ATOM 187 N CYS A 13 -3.027 -1.587 -0.719 1.00 22.05 N ATOM 188 CA CYS A 13 -4.360 -1.530 -1.305 1.00 25.41 C ATOM 189 C CYS A 13 -5.432 -1.761 -0.244 1.00 2.11 C ATOM 190 O CYS A 13 -5.428 -2.781 0.448 1.00 63.12 O ATOM 191 CB CYS A 13 -4.496 -2.571 -2.418 1.00 73.21 C ATOM 192 SG CYS A 13 -3.291 -2.375 -3.771 1.00 53.01 S ATOM 0 H CYS A 13 -2.804 -2.472 -0.264 1.00 22.05 H new ATOM 0 HA CYS A 13 -4.501 -0.535 -1.728 1.00 25.41 H new ATOM 0 HB2 CYS A 13 -4.383 -3.566 -1.986 1.00 73.21 H new ATOM 0 HB3 CYS A 13 -5.503 -2.516 -2.832 1.00 73.21 H new ATOM 197 N LYS A 14 -6.350 -0.809 -0.120 1.00 1.00 N ATOM 198 CA LYS A 14 -7.429 -0.908 0.855 1.00 51.01 C ATOM 199 C LYS A 14 -8.771 -0.560 0.219 1.00 73.51 C ATOM 200 O LYS A 14 -9.351 0.495 0.474 1.00 33.54 O ATOM 201 CB LYS A 14 -7.160 0.021 2.042 1.00 44.12 C ATOM 202 CG LYS A 14 -7.997 -0.300 3.268 1.00 63.13 C ATOM 203 CD LYS A 14 -8.295 0.949 4.081 1.00 64.15 C ATOM 204 CE LYS A 14 -9.553 1.648 3.589 1.00 0.25 C ATOM 205 NZ LYS A 14 -9.617 3.063 4.046 1.00 73.31 N ATOM 0 H LYS A 14 -6.368 0.041 -0.683 1.00 1.00 H new ATOM 0 HA LYS A 14 -7.470 -1.938 1.209 1.00 51.01 H new ATOM 0 HB2 LYS A 14 -6.104 -0.039 2.307 1.00 44.12 H new ATOM 0 HB3 LYS A 14 -7.355 1.050 1.739 1.00 44.12 H new ATOM 0 HG2 LYS A 14 -8.933 -0.766 2.959 1.00 63.13 H new ATOM 0 HG3 LYS A 14 -7.470 -1.024 3.890 1.00 63.13 H new ATOM 0 HD2 LYS A 14 -8.413 0.681 5.131 1.00 64.15 H new ATOM 0 HD3 LYS A 14 -7.449 1.634 4.020 1.00 64.15 H new ATOM 0 HE2 LYS A 14 -9.583 1.617 2.500 1.00 0.25 H new ATOM 0 HE3 LYS A 14 -10.431 1.111 3.948 1.00 0.25 H new ATOM 0 HZ1 LYS A 14 -10.489 3.504 3.690 1.00 73.31 H new ATOM 0 HZ2 LYS A 14 -9.614 3.093 5.086 1.00 73.31 H new ATOM 0 HZ3 LYS A 14 -8.793 3.583 3.682 1.00 73.31 H new ATOM 219 N PRO A 15 -9.278 -1.468 -0.629 1.00 30.32 N ATOM 220 CA PRO A 15 -10.559 -1.280 -1.317 1.00 71.04 C ATOM 221 C PRO A 15 -11.746 -1.361 -0.365 1.00 0.43 C ATOM 222 O PRO A 15 -11.675 -2.011 0.678 1.00 72.35 O ATOM 223 CB PRO A 15 -10.595 -2.436 -2.319 1.00 20.51 C ATOM 224 CG PRO A 15 -9.723 -3.484 -1.721 1.00 52.34 C ATOM 225 CD PRO A 15 -8.641 -2.747 -0.980 1.00 53.50 C ATOM 0 HA PRO A 15 -10.634 -0.295 -1.779 1.00 71.04 H new ATOM 0 HB2 PRO A 15 -11.611 -2.802 -2.464 1.00 20.51 H new ATOM 0 HB3 PRO A 15 -10.226 -2.124 -3.296 1.00 20.51 H new ATOM 0 HG2 PRO A 15 -10.290 -4.126 -1.047 1.00 52.34 H new ATOM 0 HG3 PRO A 15 -9.300 -4.127 -2.493 1.00 52.34 H new ATOM 0 HD2 PRO A 15 -8.319 -3.292 -0.093 1.00 53.50 H new ATOM 0 HD3 PRO A 15 -7.758 -2.599 -1.601 1.00 53.50 H new ATOM 233 N ASN A 16 -12.839 -0.699 -0.730 1.00 73.32 N ATOM 234 CA ASN A 16 -14.043 -0.697 0.093 1.00 64.41 C ATOM 235 C ASN A 16 -15.025 -1.765 -0.378 1.00 2.23 C ATOM 236 O ASN A 16 -15.172 -2.002 -1.577 1.00 34.23 O ATOM 237 CB ASN A 16 -14.711 0.679 0.053 1.00 61.33 C ATOM 238 CG ASN A 16 -15.572 0.940 1.274 1.00 3.52 C ATOM 239 OD1 ASN A 16 -16.672 0.403 1.397 1.00 13.14 O ATOM 240 ND2 ASN A 16 -15.072 1.768 2.183 1.00 14.33 N ATOM 0 H ASN A 16 -12.916 -0.157 -1.591 1.00 73.32 H new ATOM 0 HA ASN A 16 -13.752 -0.923 1.119 1.00 64.41 H new ATOM 0 HB2 ASN A 16 -13.944 1.450 -0.019 1.00 61.33 H new ATOM 0 HB3 ASN A 16 -15.325 0.756 -0.844 1.00 61.33 H new ATOM 0 HD21 ASN A 16 -15.605 1.982 3.026 1.00 14.33 H new ATOM 0 HD22 ASN A 16 -14.155 2.190 2.039 1.00 14.33 H new TER 247 ASN A 16