USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 Set 1.1: A 178 ASN : amide:sc=-0.00349 X(o=-0.009,f=0) USER MOD Set 1.2: A 179 ASN : amide:sc=-0.00549 X(o=-0.009,f=-0.11) USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 177 SER OG : rot 24:sc= 0.196 USER MOD Single : A 181 THR OG1 : rot 14:sc= 0.0084 USER MOD Single : A 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 5.290 4.722 -5.433 1.00 0.00 N ATOM 2 CA PRO A 172 5.111 3.376 -4.854 1.00 0.00 C ATOM 3 C PRO A 172 5.616 3.323 -3.398 1.00 0.00 C ATOM 4 O PRO A 172 6.750 3.742 -3.135 1.00 0.00 O ATOM 5 CB PRO A 172 5.902 2.463 -5.800 1.00 0.00 C ATOM 6 CG PRO A 172 5.742 3.132 -7.162 1.00 0.00 C ATOM 7 CD PRO A 172 5.763 4.621 -6.827 1.00 0.00 C ATOM 0 HA PRO A 172 4.067 3.070 -4.784 1.00 0.00 H new ATOM 0 HB2 PRO A 172 6.950 2.394 -5.508 1.00 0.00 H new ATOM 0 HB3 PRO A 172 5.505 1.448 -5.803 1.00 0.00 H new ATOM 0 HG2 PRO A 172 6.551 2.861 -7.841 1.00 0.00 H new ATOM 0 HG3 PRO A 172 4.809 2.842 -7.646 1.00 0.00 H new ATOM 0 HD2 PRO A 172 6.767 5.032 -6.931 1.00 0.00 H new ATOM 0 HD3 PRO A 172 5.117 5.183 -7.501 1.00 0.00 H new ATOM 16 N CYS A 173 4.765 2.805 -2.490 1.00 0.00 N ATOM 17 CA CYS A 173 5.077 2.667 -1.050 1.00 0.00 C ATOM 18 C CYS A 173 5.525 1.209 -0.813 1.00 0.00 C ATOM 19 O CYS A 173 4.750 0.271 -1.044 1.00 0.00 O ATOM 20 CB CYS A 173 3.830 3.008 -0.221 1.00 0.00 C ATOM 21 SG CYS A 173 3.404 4.749 -0.410 1.00 0.00 S ATOM 0 H CYS A 173 3.834 2.468 -2.735 1.00 0.00 H new ATOM 0 HA CYS A 173 5.871 3.349 -0.747 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.993 2.386 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.012 2.784 0.830 1.00 0.00 H new ATOM 26 N SER A 174 6.792 1.049 -0.384 1.00 0.00 N ATOM 27 CA SER A 174 7.412 -0.276 -0.089 1.00 0.00 C ATOM 28 C SER A 174 6.907 -1.026 1.181 1.00 0.00 C ATOM 29 O SER A 174 6.635 -2.226 1.070 1.00 0.00 O ATOM 30 CB SER A 174 8.943 -0.138 -0.148 1.00 0.00 C ATOM 31 OG SER A 174 9.394 0.709 0.899 1.00 0.00 O ATOM 0 H SER A 174 7.425 1.834 -0.229 1.00 0.00 H new ATOM 0 HA SER A 174 7.065 -0.949 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 174 9.409 -1.119 -0.059 1.00 0.00 H new ATOM 0 HB3 SER A 174 9.243 0.271 -1.113 1.00 0.00 H new ATOM 0 HG SER A 174 10.370 0.791 0.856 1.00 0.00 H new ATOM 37 N ILE A 175 6.800 -0.350 2.352 1.00 0.00 N ATOM 38 CA ILE A 175 6.314 -0.928 3.651 1.00 0.00 C ATOM 39 C ILE A 175 4.753 -1.159 3.617 1.00 0.00 C ATOM 40 O ILE A 175 3.988 -0.415 4.246 1.00 0.00 O ATOM 41 CB ILE A 175 6.850 -0.151 4.939 1.00 0.00 C ATOM 42 CG1 ILE A 175 6.422 1.370 5.100 1.00 0.00 C ATOM 43 CG2 ILE A 175 8.375 -0.381 5.212 1.00 0.00 C ATOM 44 CD1 ILE A 175 6.220 1.956 6.518 1.00 0.00 C ATOM 0 H ILE A 175 7.052 0.635 2.432 1.00 0.00 H new ATOM 0 HA ILE A 175 6.763 -1.915 3.759 1.00 0.00 H new ATOM 0 HB ILE A 175 6.294 -0.640 5.739 1.00 0.00 H new ATOM 0 HG12 ILE A 175 7.177 1.977 4.600 1.00 0.00 H new ATOM 0 HG13 ILE A 175 5.489 1.507 4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 175 8.673 0.175 6.101 1.00 0.00 H new ATOM 0 HG22 ILE A 175 8.560 -1.444 5.370 1.00 0.00 H new ATOM 0 HG23 ILE A 175 8.954 -0.035 4.356 1.00 0.00 H new ATOM 0 HD11 ILE A 175 5.930 3.004 6.441 1.00 0.00 H new ATOM 0 HD12 ILE A 175 5.437 1.400 7.033 1.00 0.00 H new ATOM 0 HD13 ILE A 175 7.151 1.877 7.080 1.00 0.00 H new ATOM 56 N CYS A 176 4.315 -2.184 2.846 1.00 0.00 N ATOM 57 CA CYS A 176 2.893 -2.580 2.692 1.00 0.00 C ATOM 58 C CYS A 176 2.900 -4.128 2.663 1.00 0.00 C ATOM 59 O CYS A 176 3.249 -4.758 1.656 1.00 0.00 O ATOM 60 CB CYS A 176 2.280 -1.967 1.423 1.00 0.00 C ATOM 61 SG CYS A 176 0.509 -2.289 1.392 1.00 0.00 S ATOM 0 H CYS A 176 4.951 -2.769 2.304 1.00 0.00 H new ATOM 0 HA CYS A 176 2.272 -2.212 3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.465 -0.893 1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 176 2.753 -2.391 0.537 1.00 0.00 H new ATOM 66 N SER A 177 2.576 -4.709 3.836 1.00 0.00 N ATOM 67 CA SER A 177 2.526 -6.175 4.079 1.00 0.00 C ATOM 68 C SER A 177 1.436 -6.463 5.137 1.00 0.00 C ATOM 69 O SER A 177 1.409 -5.836 6.202 1.00 0.00 O ATOM 70 CB SER A 177 3.876 -6.713 4.599 1.00 0.00 C ATOM 71 OG SER A 177 4.271 -6.044 5.791 1.00 0.00 O ATOM 0 H SER A 177 2.335 -4.164 4.664 1.00 0.00 H new ATOM 0 HA SER A 177 2.302 -6.672 3.135 1.00 0.00 H new ATOM 0 HB2 SER A 177 3.795 -7.783 4.789 1.00 0.00 H new ATOM 0 HB3 SER A 177 4.642 -6.582 3.834 1.00 0.00 H new ATOM 0 HG SER A 177 3.480 -5.671 6.234 1.00 0.00 H new ATOM 77 N ASN A 178 0.569 -7.466 4.845 1.00 0.00 N ATOM 78 CA ASN A 178 -0.563 -7.960 5.695 1.00 0.00 C ATOM 79 C ASN A 178 -1.759 -6.981 5.604 1.00 0.00 C ATOM 80 O ASN A 178 -1.598 -5.784 5.857 1.00 0.00 O ATOM 81 CB ASN A 178 -0.236 -8.352 7.168 1.00 0.00 C ATOM 82 CG ASN A 178 -1.234 -9.304 7.851 1.00 0.00 C ATOM 83 OD1 ASN A 178 -1.101 -10.525 7.770 1.00 0.00 O ATOM 84 ND2 ASN A 178 -2.241 -8.774 8.527 1.00 0.00 N ATOM 0 H ASN A 178 0.637 -7.983 3.968 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.824 -8.925 5.261 1.00 0.00 H new ATOM 0 HB2 ASN A 178 0.750 -8.816 7.189 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -0.172 -7.439 7.760 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -2.919 -9.379 8.989 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -2.339 -7.760 8.586 1.00 0.00 H new ATOM 91 N ASN A 179 -2.952 -7.534 5.269 1.00 0.00 N ATOM 92 CA ASN A 179 -4.255 -6.815 5.111 1.00 0.00 C ATOM 93 C ASN A 179 -4.272 -5.983 3.770 1.00 0.00 C ATOM 94 O ASN A 179 -3.650 -4.914 3.829 1.00 0.00 O ATOM 95 CB ASN A 179 -4.821 -6.033 6.339 1.00 0.00 C ATOM 96 CG ASN A 179 -5.113 -6.846 7.615 1.00 0.00 C ATOM 97 OD1 ASN A 179 -4.962 -8.066 7.707 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.558 -6.151 8.648 1.00 0.00 N ATOM 0 H ASN A 179 -3.043 -8.535 5.093 1.00 0.00 H new ATOM 0 HA ASN A 179 -4.987 -7.620 5.049 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -4.112 -5.245 6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.745 -5.543 6.031 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.778 -6.624 9.525 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.682 -5.142 8.568 1.00 0.00 H new ATOM 105 N PRO A 180 -4.921 -6.339 2.586 1.00 0.00 N ATOM 106 CA PRO A 180 -4.885 -5.492 1.358 1.00 0.00 C ATOM 107 C PRO A 180 -5.699 -4.167 1.494 1.00 0.00 C ATOM 108 O PRO A 180 -6.914 -4.118 1.260 1.00 0.00 O ATOM 109 CB PRO A 180 -5.357 -6.413 0.217 1.00 0.00 C ATOM 110 CG PRO A 180 -5.097 -7.820 0.732 1.00 0.00 C ATOM 111 CD PRO A 180 -5.389 -7.705 2.222 1.00 0.00 C ATOM 0 HA PRO A 180 -3.881 -5.119 1.158 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -6.413 -6.260 -0.005 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -4.806 -6.219 -0.703 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -5.746 -8.551 0.250 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -4.070 -8.133 0.546 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -6.452 -7.829 2.430 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -4.861 -8.471 2.791 1.00 0.00 H new ATOM 119 N THR A 181 -4.976 -3.120 1.935 1.00 0.00 N ATOM 120 CA THR A 181 -5.519 -1.734 2.146 1.00 0.00 C ATOM 121 C THR A 181 -4.420 -0.683 1.764 1.00 0.00 C ATOM 122 O THR A 181 -4.711 0.142 0.890 1.00 0.00 O ATOM 123 CB THR A 181 -6.175 -1.490 3.554 1.00 0.00 C ATOM 124 OG1 THR A 181 -7.489 -2.241 3.842 1.00 0.00 O ATOM 125 CG2 THR A 181 -6.468 -0.107 3.717 1.00 0.00 C ATOM 0 H THR A 181 -3.985 -3.198 2.162 1.00 0.00 H new ATOM 0 HA THR A 181 -6.367 -1.607 1.473 1.00 0.00 H new ATOM 0 HB THR A 181 -5.426 -1.874 4.247 1.00 0.00 H new ATOM 0 HG1 THR A 181 -7.619 -2.942 3.170 1.00 0.00 H new ATOM 0 HG21 THR A 181 -6.922 0.056 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.547 0.471 3.644 1.00 0.00 H new ATOM 0 HG23 THR A 181 -7.160 0.213 2.938 1.00 0.00 H new ATOM 133 N CYS A 182 -3.206 -0.700 2.381 1.00 0.00 N ATOM 134 CA CYS A 182 -2.094 0.243 2.063 1.00 0.00 C ATOM 135 C CYS A 182 -1.520 0.327 0.621 1.00 0.00 C ATOM 136 O CYS A 182 -0.926 1.364 0.305 1.00 0.00 O ATOM 137 CB CYS A 182 -0.949 0.003 3.066 1.00 0.00 C ATOM 138 SG CYS A 182 -0.348 -1.711 3.111 1.00 0.00 S ATOM 0 H CYS A 182 -2.970 -1.369 3.114 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.580 1.215 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.117 0.662 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.289 0.284 4.063 1.00 0.00 H new ATOM 143 N TRP A 183 -1.677 -0.726 -0.207 1.00 0.00 N ATOM 144 CA TRP A 183 -1.132 -0.790 -1.599 1.00 0.00 C ATOM 145 C TRP A 183 -1.840 0.105 -2.665 1.00 0.00 C ATOM 146 O TRP A 183 -1.134 0.851 -3.354 1.00 0.00 O ATOM 147 CB TRP A 183 -0.940 -2.276 -2.039 1.00 0.00 C ATOM 148 CG TRP A 183 0.258 -2.485 -2.976 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.550 -2.755 -2.497 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.383 -2.397 -4.355 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.489 -2.834 -3.530 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.742 -2.612 -4.674 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.554 -2.131 -5.371 1.00 0.00 C ATOM 154 CZ2 TRP A 183 2.178 -2.563 -6.001 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.101 -2.092 -6.680 1.00 0.00 C ATOM 156 CH2 TRP A 183 1.240 -2.303 -6.990 1.00 0.00 C ATOM 0 H TRP A 183 -2.187 -1.567 0.063 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.152 -0.316 -1.551 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -0.810 -2.896 -1.152 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -1.846 -2.619 -2.538 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.790 -2.886 -1.452 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.490 -3.013 -3.458 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.595 -1.962 -5.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 3.217 -2.723 -6.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.803 -1.894 -7.477 1.00 0.00 H new ATOM 0 HH2 TRP A 183 1.557 -2.263 -8.022 1.00 0.00 H new ATOM 167 N ALA A 184 -3.185 0.019 -2.794 1.00 0.00 N ATOM 168 CA ALA A 184 -3.980 0.808 -3.776 1.00 0.00 C ATOM 169 C ALA A 184 -4.147 2.338 -3.564 1.00 0.00 C ATOM 170 O ALA A 184 -4.304 3.027 -4.578 1.00 0.00 O ATOM 171 CB ALA A 184 -5.348 0.135 -3.928 1.00 0.00 C ATOM 0 H ALA A 184 -3.755 -0.601 -2.219 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.373 0.787 -4.681 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -5.951 0.694 -4.643 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.214 -0.886 -4.286 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -5.854 0.117 -2.963 1.00 0.00 H new ATOM 177 N ILE A 185 -4.141 2.851 -2.312 1.00 0.00 N ATOM 178 CA ILE A 185 -4.280 4.305 -2.002 1.00 0.00 C ATOM 179 C ILE A 185 -3.299 4.414 -0.791 1.00 0.00 C ATOM 180 O ILE A 185 -3.646 3.997 0.321 1.00 0.00 O ATOM 181 CB ILE A 185 -5.759 4.835 -1.709 1.00 0.00 C ATOM 182 CG1 ILE A 185 -6.896 4.468 -2.750 1.00 0.00 C ATOM 183 CG2 ILE A 185 -5.788 6.389 -1.504 1.00 0.00 C ATOM 184 CD1 ILE A 185 -7.512 3.063 -2.630 1.00 0.00 C ATOM 0 H ILE A 185 -4.039 2.270 -1.480 1.00 0.00 H new ATOM 0 HA ILE A 185 -4.049 4.951 -2.849 1.00 0.00 H new ATOM 0 HB ILE A 185 -6.002 4.286 -0.799 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -7.697 5.201 -2.652 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -6.486 4.576 -3.754 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -6.811 6.711 -1.307 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -5.154 6.656 -0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -5.419 6.882 -2.404 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -8.276 2.934 -3.396 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -6.734 2.312 -2.764 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -7.963 2.946 -1.645 1.00 0.00 H new ATOM 196 N CYS A 186 -2.103 4.974 -1.054 1.00 0.00 N ATOM 197 CA CYS A 186 -1.040 5.184 -0.048 1.00 0.00 C ATOM 198 C CYS A 186 -1.153 6.652 0.422 1.00 0.00 C ATOM 199 O CYS A 186 -0.963 7.582 -0.372 1.00 0.00 O ATOM 200 CB CYS A 186 0.316 4.882 -0.705 1.00 0.00 C ATOM 201 SG CYS A 186 1.652 5.101 0.487 1.00 0.00 S ATOM 0 H CYS A 186 -1.842 5.299 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 186 -1.137 4.527 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 186 0.324 3.861 -1.086 1.00 0.00 H new ATOM 0 HB3 CYS A 186 0.469 5.542 -1.559 1.00 0.00 H new ATOM 206 N LYS A 187 -1.499 6.819 1.713 1.00 0.00 N ATOM 207 CA LYS A 187 -1.668 8.146 2.372 1.00 0.00 C ATOM 208 C LYS A 187 -1.008 8.075 3.755 1.00 0.00 C ATOM 209 O LYS A 187 -1.526 7.348 4.629 1.00 0.00 O ATOM 210 CB LYS A 187 -3.127 8.697 2.368 1.00 0.00 C ATOM 211 CG LYS A 187 -4.278 7.921 3.076 1.00 0.00 C ATOM 212 CD LYS A 187 -5.656 8.609 2.978 1.00 0.00 C ATOM 213 CE LYS A 187 -6.781 7.835 3.681 1.00 0.00 C ATOM 214 NZ LYS A 187 -8.059 8.551 3.545 1.00 0.00 N ATOM 215 OXT LYS A 187 0.027 8.744 3.969 1.00 0.00 O ATOM 0 H LYS A 187 -1.673 6.034 2.341 1.00 0.00 H new ATOM 0 HA LYS A 187 -1.158 8.904 1.778 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -3.094 9.693 2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -3.419 8.821 1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -4.350 6.924 2.642 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -4.022 7.793 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -5.586 9.606 3.412 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -5.915 8.736 1.927 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -6.868 6.837 3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -6.539 7.707 4.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -8.810 8.015 4.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -7.976 9.494 3.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -8.296 8.651 2.537 1.00 0.00 H new TER 229 LYS A 187