USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 665 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc=-0.00929 X(o=-0.0093,f=-0.17) USER MOD Single : A 671 ASN : amide:sc= -0.147 K(o=-0.15,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.406 1.471 -1.585 1.00 0.00 N ATOM 72 CA LEU A 661 20.150 2.470 -0.768 1.00 0.00 C ATOM 73 C LEU A 661 20.320 1.981 0.672 1.00 0.00 C ATOM 74 O LEU A 661 20.518 2.763 1.581 1.00 0.00 O ATOM 75 CB LEU A 661 19.271 3.710 -0.802 1.00 0.00 C ATOM 76 CG LEU A 661 19.455 4.480 -2.120 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.324 5.712 -1.868 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.119 3.617 -3.206 1.00 0.00 C ATOM 0 HA LEU A 661 21.154 2.651 -1.152 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.226 3.422 -0.688 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.517 4.358 0.039 1.00 0.00 H new ATOM 0 HG LEU A 661 18.465 4.768 -2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.457 6.261 -2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.839 6.356 -1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.297 5.400 -1.489 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.229 4.202 -4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.101 3.292 -2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.498 2.744 -3.407 1.00 0.00 H new ATOM 90 N ALA A 662 20.255 0.697 0.884 1.00 0.00 N ATOM 91 CA ALA A 662 20.421 0.156 2.258 1.00 0.00 C ATOM 92 C ALA A 662 21.804 0.524 2.781 1.00 0.00 C ATOM 93 O ALA A 662 22.801 -0.065 2.411 1.00 0.00 O ATOM 94 CB ALA A 662 20.284 -1.360 2.113 1.00 0.00 C ATOM 0 H ALA A 662 20.093 -0.003 0.160 1.00 0.00 H new ATOM 0 HA ALA A 662 19.689 0.556 2.959 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.396 -1.830 3.090 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.302 -1.599 1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.057 -1.732 1.441 1.00 0.00 H new ATOM 100 N LEU A 663 21.867 1.505 3.631 1.00 0.00 N ATOM 101 CA LEU A 663 23.185 1.940 4.185 1.00 0.00 C ATOM 102 C LEU A 663 23.914 0.748 4.803 1.00 0.00 C ATOM 103 O LEU A 663 25.126 0.731 4.904 1.00 0.00 O ATOM 104 CB LEU A 663 22.848 2.980 5.253 1.00 0.00 C ATOM 105 CG LEU A 663 22.367 4.267 4.580 1.00 0.00 C ATOM 106 CD1 LEU A 663 21.488 5.056 5.554 1.00 0.00 C ATOM 107 CD2 LEU A 663 23.577 5.116 4.184 1.00 0.00 C ATOM 0 H LEU A 663 21.061 2.030 3.971 1.00 0.00 H new ATOM 0 HA LEU A 663 23.841 2.350 3.417 1.00 0.00 H new ATOM 0 HB2 LEU A 663 22.076 2.595 5.919 1.00 0.00 H new ATOM 0 HB3 LEU A 663 23.726 3.184 5.866 1.00 0.00 H new ATOM 0 HG LEU A 663 21.789 4.018 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 663 21.146 5.973 5.074 1.00 0.00 H new ATOM 0 HD12 LEU A 663 20.627 4.452 5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 663 22.065 5.306 6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 663 23.236 6.034 3.704 1.00 0.00 H new ATOM 0 HD22 LEU A 663 24.154 5.365 5.075 1.00 0.00 H new ATOM 0 HD23 LEU A 663 24.204 4.555 3.491 1.00 0.00 H new ATOM 119 N ASP A 664 23.186 -0.258 5.197 1.00 0.00 N ATOM 120 CA ASP A 664 23.836 -1.463 5.784 1.00 0.00 C ATOM 121 C ASP A 664 24.585 -2.215 4.682 1.00 0.00 C ATOM 122 O ASP A 664 25.584 -2.863 4.922 1.00 0.00 O ATOM 123 CB ASP A 664 22.688 -2.312 6.334 1.00 0.00 C ATOM 124 CG ASP A 664 21.963 -1.539 7.437 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.515 -1.432 8.519 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.867 -1.067 7.180 1.00 0.00 O ATOM 0 H ASP A 664 22.169 -0.299 5.138 1.00 0.00 H new ATOM 0 HA ASP A 664 24.556 -1.218 6.564 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.992 -2.563 5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.074 -3.252 6.728 1.00 0.00 H new ATOM 131 N SER A 665 24.106 -2.119 3.467 1.00 0.00 N ATOM 132 CA SER A 665 24.782 -2.810 2.333 1.00 0.00 C ATOM 133 C SER A 665 25.769 -1.859 1.654 1.00 0.00 C ATOM 134 O SER A 665 26.734 -2.278 1.044 1.00 0.00 O ATOM 135 CB SER A 665 23.656 -3.192 1.373 1.00 0.00 C ATOM 136 OG SER A 665 23.988 -4.410 0.722 1.00 0.00 O ATOM 0 H SER A 665 23.272 -1.589 3.213 1.00 0.00 H new ATOM 0 HA SER A 665 25.351 -3.681 2.657 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.719 -3.302 1.919 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.506 -2.402 0.637 1.00 0.00 H new ATOM 0 HG SER A 665 23.267 -4.659 0.107 1.00 0.00 H new ATOM 142 N TRP A 666 25.538 -0.579 1.765 1.00 0.00 N ATOM 143 CA TRP A 666 26.450 0.426 1.148 1.00 0.00 C ATOM 144 C TRP A 666 27.736 0.553 1.967 1.00 0.00 C ATOM 145 O TRP A 666 28.796 0.816 1.433 1.00 0.00 O ATOM 146 CB TRP A 666 25.670 1.736 1.203 1.00 0.00 C ATOM 147 CG TRP A 666 24.922 1.918 -0.069 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.692 1.431 -0.354 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.360 2.634 -1.235 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.354 1.817 -1.642 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.360 2.564 -2.226 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.532 3.331 -1.509 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.525 3.178 -3.468 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.713 3.953 -2.755 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.709 3.876 -3.734 1.00 0.00 C ATOM 0 H TRP A 666 24.743 -0.181 2.265 1.00 0.00 H new ATOM 0 HA TRP A 666 26.741 0.151 0.134 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.979 1.726 2.046 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.352 2.572 1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.077 0.841 0.310 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.474 1.580 -2.101 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.307 3.394 -0.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.748 3.115 -4.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.626 4.492 -2.961 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.850 4.355 -4.692 1.00 0.00 H new ATOM 166 N LYS A 667 27.643 0.385 3.260 1.00 0.00 N ATOM 167 CA LYS A 667 28.862 0.515 4.118 1.00 0.00 C ATOM 168 C LYS A 667 30.024 -0.275 3.504 1.00 0.00 C ATOM 169 O LYS A 667 31.176 0.081 3.655 1.00 0.00 O ATOM 170 CB LYS A 667 28.466 -0.057 5.479 1.00 0.00 C ATOM 171 CG LYS A 667 28.001 1.077 6.395 1.00 0.00 C ATOM 172 CD LYS A 667 28.198 0.668 7.856 1.00 0.00 C ATOM 173 CE LYS A 667 28.579 1.897 8.685 1.00 0.00 C ATOM 174 NZ LYS A 667 28.008 1.643 10.035 1.00 0.00 N ATOM 0 H LYS A 667 26.781 0.164 3.759 1.00 0.00 H new ATOM 0 HA LYS A 667 29.197 1.549 4.206 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.669 -0.791 5.359 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.313 -0.576 5.927 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.565 1.985 6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.951 1.302 6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.283 0.223 8.246 1.00 0.00 H new ATOM 0 HD3 LYS A 667 28.978 -0.090 7.930 1.00 0.00 H new ATOM 0 HE2 LYS A 667 29.661 2.022 8.731 1.00 0.00 H new ATOM 0 HE3 LYS A 667 28.171 2.809 8.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 28.228 2.444 10.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 26.976 1.535 9.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 28.420 0.773 10.428 1.00 0.00 H new ATOM 188 N ASN A 668 29.725 -1.332 2.800 1.00 0.00 N ATOM 189 CA ASN A 668 30.807 -2.132 2.158 1.00 0.00 C ATOM 190 C ASN A 668 31.451 -1.316 1.036 1.00 0.00 C ATOM 191 O ASN A 668 32.659 -1.298 0.890 1.00 0.00 O ATOM 192 CB ASN A 668 30.117 -3.376 1.599 1.00 0.00 C ATOM 193 CG ASN A 668 30.024 -4.443 2.691 1.00 0.00 C ATOM 194 OD1 ASN A 668 31.020 -4.811 3.283 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.863 -4.961 2.985 1.00 0.00 N ATOM 0 H ASN A 668 28.778 -1.677 2.641 1.00 0.00 H new ATOM 0 HA ASN A 668 31.598 -2.400 2.858 1.00 0.00 H new ATOM 0 HB2 ASN A 668 29.120 -3.121 1.239 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.675 -3.762 0.746 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.792 -5.674 3.711 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.027 -4.653 2.489 1.00 0.00 H new ATOM 202 N LEU A 669 30.668 -0.628 0.250 1.00 0.00 N ATOM 203 CA LEU A 669 31.243 0.199 -0.850 1.00 0.00 C ATOM 204 C LEU A 669 31.984 1.409 -0.273 1.00 0.00 C ATOM 205 O LEU A 669 33.029 1.789 -0.763 1.00 0.00 O ATOM 206 CB LEU A 669 30.039 0.662 -1.672 1.00 0.00 C ATOM 207 CG LEU A 669 30.449 0.783 -3.143 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.323 0.262 -4.036 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.728 2.251 -3.477 1.00 0.00 C ATOM 0 H LEU A 669 29.651 -0.603 0.323 1.00 0.00 H new ATOM 0 HA LEU A 669 31.960 -0.361 -1.450 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.218 -0.048 -1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.679 1.622 -1.302 1.00 0.00 H new ATOM 0 HG LEU A 669 31.349 0.193 -3.316 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.618 0.350 -5.082 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.126 -0.784 -3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.421 0.848 -3.863 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.020 2.337 -4.524 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.829 2.841 -3.301 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.534 2.621 -2.844 1.00 0.00 H new ATOM 221 N TRP A 670 31.462 2.033 0.750 1.00 0.00 N ATOM 222 CA TRP A 670 32.163 3.219 1.322 1.00 0.00 C ATOM 223 C TRP A 670 33.511 2.792 1.904 1.00 0.00 C ATOM 224 O TRP A 670 34.460 3.552 1.903 1.00 0.00 O ATOM 225 CB TRP A 670 31.245 3.760 2.417 1.00 0.00 C ATOM 226 CG TRP A 670 30.092 4.520 1.832 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.995 4.877 2.534 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.888 5.025 0.471 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.134 5.571 1.706 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.637 5.690 0.427 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.649 4.980 -0.713 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.163 6.285 -0.743 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.173 5.577 -1.892 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.933 6.229 -1.905 1.00 0.00 C ATOM 0 H TRP A 670 30.589 1.776 1.210 1.00 0.00 H new ATOM 0 HA TRP A 670 32.363 3.980 0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.870 2.934 3.022 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.813 4.411 3.082 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.819 4.655 3.576 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.235 5.950 2.004 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.607 4.482 -0.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.206 6.786 -0.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.766 5.533 -2.793 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.573 6.688 -2.814 1.00 0.00 H new ATOM 245 N ASN A 671 33.611 1.590 2.398 1.00 0.00 N ATOM 246 CA ASN A 671 34.908 1.127 2.975 1.00 0.00 C ATOM 247 C ASN A 671 35.859 0.687 1.858 1.00 0.00 C ATOM 248 O ASN A 671 37.064 0.697 2.013 1.00 0.00 O ATOM 249 CB ASN A 671 34.541 -0.063 3.862 1.00 0.00 C ATOM 250 CG ASN A 671 34.293 0.422 5.291 1.00 0.00 C ATOM 251 OD1 ASN A 671 34.867 1.403 5.721 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.456 -0.228 6.052 1.00 0.00 N ATOM 0 H ASN A 671 32.853 0.908 2.428 1.00 0.00 H new ATOM 0 HA ASN A 671 35.416 1.914 3.533 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.650 -0.557 3.475 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.344 -0.800 3.851 1.00 0.00 H new ATOM 0 HD21 ASN A 671 33.284 0.087 7.007 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.974 -1.052 5.692 1.00 0.00 H new ATOM 259 N TRP A 672 35.317 0.283 0.738 1.00 0.00 N ATOM 260 CA TRP A 672 36.166 -0.182 -0.403 1.00 0.00 C ATOM 261 C TRP A 672 37.263 0.839 -0.714 1.00 0.00 C ATOM 262 O TRP A 672 38.441 0.539 -0.661 1.00 0.00 O ATOM 263 CB TRP A 672 35.197 -0.269 -1.580 1.00 0.00 C ATOM 264 CG TRP A 672 34.883 -1.692 -1.896 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.679 -2.677 -0.991 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.725 -2.296 -3.204 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.406 -3.852 -1.670 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.425 -3.667 -3.040 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.815 -1.783 -4.504 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.221 -4.505 -4.136 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.610 -2.621 -5.614 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.314 -3.980 -5.429 1.00 0.00 C ATOM 0 H TRP A 672 34.313 0.255 0.562 1.00 0.00 H new ATOM 0 HA TRP A 672 36.664 -1.127 -0.186 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.279 0.268 -1.343 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.633 0.216 -2.454 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.722 -2.565 0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.214 -4.745 -1.215 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.043 -0.738 -4.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.993 -5.550 -3.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.681 -2.217 -6.613 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.158 -4.620 -6.285 1.00 0.00 H new ATOM 283 N PHE A 673 36.882 2.045 -1.038 1.00 0.00 N ATOM 284 CA PHE A 673 37.897 3.092 -1.355 1.00 0.00 C ATOM 285 C PHE A 673 38.795 3.344 -0.139 1.00 0.00 C ATOM 286 O PHE A 673 38.503 4.176 0.697 1.00 0.00 O ATOM 287 CB PHE A 673 37.086 4.346 -1.689 1.00 0.00 C ATOM 288 CG PHE A 673 36.243 4.088 -2.915 1.00 0.00 C ATOM 289 CD1 PHE A 673 36.857 3.866 -4.154 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.846 4.072 -2.814 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.075 3.627 -5.290 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.064 3.833 -3.950 1.00 0.00 C ATOM 293 CZ PHE A 673 34.678 3.611 -5.188 1.00 0.00 C ATOM 0 H PHE A 673 35.911 2.351 -1.097 1.00 0.00 H new ATOM 0 HA PHE A 673 38.549 2.797 -2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.449 4.615 -0.847 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.755 5.189 -1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 673 37.934 3.879 -4.233 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.372 4.244 -1.859 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.549 3.455 -6.245 1.00 0.00 H new ATOM 0 HE2 PHE A 673 32.987 3.820 -3.871 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.075 3.427 -6.065 1.00 0.00 H new