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 X(o=0,f=0) USER MOD Single : A 671 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.490 1.471 -1.584 1.00 0.00 N ATOM 72 CA LEU A 661 20.193 2.493 -0.758 1.00 0.00 C ATOM 73 C LEU A 661 20.360 2.015 0.687 1.00 0.00 C ATOM 74 O LEU A 661 20.585 2.802 1.586 1.00 0.00 O ATOM 75 CB LEU A 661 19.281 3.711 -0.810 1.00 0.00 C ATOM 76 CG LEU A 661 19.474 4.488 -2.123 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.348 5.715 -1.861 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.136 3.627 -3.211 1.00 0.00 C ATOM 0 HA LEU A 661 21.197 2.700 -1.129 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.242 3.396 -0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.491 4.364 0.037 1.00 0.00 H new ATOM 0 HG LEU A 661 18.488 4.784 -2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.487 6.268 -2.790 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.863 6.357 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.318 5.396 -1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.253 4.216 -4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.115 3.294 -2.866 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.510 2.759 -3.419 1.00 0.00 H new ATOM 90 N ALA A 662 20.260 0.735 0.919 1.00 0.00 N ATOM 91 CA ALA A 662 20.421 0.210 2.299 1.00 0.00 C ATOM 92 C ALA A 662 21.818 0.549 2.808 1.00 0.00 C ATOM 93 O ALA A 662 22.800 -0.052 2.418 1.00 0.00 O ATOM 94 CB ALA A 662 20.243 -1.305 2.179 1.00 0.00 C ATOM 0 H ALA A 662 20.073 0.029 0.207 1.00 0.00 H new ATOM 0 HA ALA A 662 19.704 0.640 2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.349 -1.763 3.162 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.252 -1.525 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.001 -1.708 1.507 1.00 0.00 H new ATOM 100 N LEU A 663 21.905 1.518 3.668 1.00 0.00 N ATOM 101 CA LEU A 663 23.235 1.929 4.209 1.00 0.00 C ATOM 102 C LEU A 663 23.957 0.720 4.802 1.00 0.00 C ATOM 103 O LEU A 663 25.171 0.670 4.856 1.00 0.00 O ATOM 104 CB LEU A 663 22.920 2.958 5.298 1.00 0.00 C ATOM 105 CG LEU A 663 22.071 2.308 6.394 1.00 0.00 C ATOM 106 CD1 LEU A 663 22.982 1.798 7.512 1.00 0.00 C ATOM 107 CD2 LEU A 663 21.099 3.344 6.964 1.00 0.00 C ATOM 0 H LEU A 663 21.111 2.049 4.025 1.00 0.00 H new ATOM 0 HA LEU A 663 23.887 2.341 3.439 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.845 3.346 5.724 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.387 3.806 4.867 1.00 0.00 H new ATOM 0 HG LEU A 663 21.511 1.473 5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.377 1.335 8.292 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.677 1.062 7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.542 2.632 7.934 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.493 2.884 7.745 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.661 4.177 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.449 3.710 6.169 1.00 0.00 H new ATOM 119 N ASP A 664 23.215 -0.262 5.224 1.00 0.00 N ATOM 120 CA ASP A 664 23.849 -1.486 5.791 1.00 0.00 C ATOM 121 C ASP A 664 24.592 -2.229 4.680 1.00 0.00 C ATOM 122 O ASP A 664 25.591 -2.882 4.912 1.00 0.00 O ATOM 123 CB ASP A 664 22.690 -2.329 6.323 1.00 0.00 C ATOM 124 CG ASP A 664 21.966 -1.562 7.432 1.00 0.00 C ATOM 125 OD1 ASP A 664 22.451 -1.580 8.551 1.00 0.00 O ATOM 126 OD2 ASP A 664 20.938 -0.971 7.143 1.00 0.00 O ATOM 0 H ASP A 664 22.195 -0.272 5.202 1.00 0.00 H new ATOM 0 HA ASP A 664 24.571 -1.262 6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.996 -2.563 5.516 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.063 -3.278 6.707 1.00 0.00 H new ATOM 131 N SER A 665 24.112 -2.121 3.468 1.00 0.00 N ATOM 132 CA SER A 665 24.783 -2.806 2.326 1.00 0.00 C ATOM 133 C SER A 665 25.771 -1.854 1.649 1.00 0.00 C ATOM 134 O SER A 665 26.736 -2.272 1.040 1.00 0.00 O ATOM 135 CB SER A 665 23.653 -3.178 1.367 1.00 0.00 C ATOM 136 OG SER A 665 24.040 -4.311 0.601 1.00 0.00 O ATOM 0 H SER A 665 23.280 -1.585 3.220 1.00 0.00 H new ATOM 0 HA SER A 665 25.350 -3.681 2.644 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.743 -3.396 1.926 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.429 -2.339 0.708 1.00 0.00 H new ATOM 0 HG SER A 665 23.316 -4.553 -0.014 1.00 0.00 H new ATOM 142 N TRP A 666 25.540 -0.575 1.761 1.00 0.00 N ATOM 143 CA TRP A 666 26.454 0.430 1.146 1.00 0.00 C ATOM 144 C TRP A 666 27.739 0.554 1.965 1.00 0.00 C ATOM 145 O TRP A 666 28.799 0.818 1.432 1.00 0.00 O ATOM 146 CB TRP A 666 25.675 1.740 1.202 1.00 0.00 C ATOM 147 CG TRP A 666 24.927 1.925 -0.070 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.697 1.439 -0.354 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.363 2.646 -1.233 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.356 1.831 -1.640 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.362 2.580 -2.223 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.535 3.344 -1.505 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.525 3.199 -3.463 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.714 3.971 -2.750 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.708 3.898 -3.729 1.00 0.00 C ATOM 0 H TRP A 666 24.744 -0.177 2.260 1.00 0.00 H new ATOM 0 HA TRP A 666 26.746 0.156 0.132 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.984 1.729 2.045 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.357 2.575 1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.084 0.846 0.309 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.475 1.597 -2.098 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.311 3.404 -0.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.747 3.139 -4.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.627 4.510 -2.955 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.848 4.381 -4.685 1.00 0.00 H new ATOM 166 N LYS A 667 27.646 0.386 3.259 1.00 0.00 N ATOM 167 CA LYS A 667 28.864 0.514 4.117 1.00 0.00 C ATOM 168 C LYS A 667 30.025 -0.278 3.504 1.00 0.00 C ATOM 169 O LYS A 667 31.178 0.076 3.653 1.00 0.00 O ATOM 170 CB LYS A 667 28.468 -0.056 5.479 1.00 0.00 C ATOM 171 CG LYS A 667 28.001 1.079 6.393 1.00 0.00 C ATOM 172 CD LYS A 667 27.972 0.590 7.842 1.00 0.00 C ATOM 173 CE LYS A 667 27.617 1.755 8.768 1.00 0.00 C ATOM 174 NZ LYS A 667 26.974 1.122 9.953 1.00 0.00 N ATOM 0 H LYS A 667 26.784 0.167 3.758 1.00 0.00 H new ATOM 0 HA LYS A 667 29.199 1.547 4.205 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.672 -0.791 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.315 -0.573 5.929 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.671 1.934 6.300 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.009 1.417 6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.241 -0.211 7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 667 28.942 0.176 8.117 1.00 0.00 H new ATOM 0 HE2 LYS A 667 28.506 2.317 9.054 1.00 0.00 H new ATOM 0 HE3 LYS A 667 26.941 2.456 8.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 26.702 1.858 10.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 26.127 0.600 9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 27.644 0.465 10.402 1.00 0.00 H new ATOM 188 N ASN A 668 29.724 -1.335 2.800 1.00 0.00 N ATOM 189 CA ASN A 668 30.804 -2.137 2.159 1.00 0.00 C ATOM 190 C ASN A 668 31.450 -1.323 1.036 1.00 0.00 C ATOM 191 O ASN A 668 32.656 -1.311 0.888 1.00 0.00 O ATOM 192 CB ASN A 668 30.110 -3.381 1.599 1.00 0.00 C ATOM 193 CG ASN A 668 29.961 -4.425 2.706 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.925 -5.052 3.099 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.785 -4.640 3.231 1.00 0.00 N ATOM 0 H ASN A 668 28.777 -1.678 2.641 1.00 0.00 H new ATOM 0 HA ASN A 668 31.595 -2.406 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 668 29.131 -3.116 1.201 1.00 0.00 H new ATOM 0 HB3 ASN A 668 30.689 -3.792 0.772 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.676 -5.334 3.971 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.976 -4.114 2.902 1.00 0.00 H new ATOM 202 N LEU A 669 30.668 -0.629 0.253 1.00 0.00 N ATOM 203 CA LEU A 669 31.244 0.197 -0.847 1.00 0.00 C ATOM 204 C LEU A 669 31.984 1.408 -0.271 1.00 0.00 C ATOM 205 O LEU A 669 33.030 1.787 -0.760 1.00 0.00 O ATOM 206 CB LEU A 669 30.041 0.658 -1.669 1.00 0.00 C ATOM 207 CG LEU A 669 30.461 0.808 -3.135 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.331 0.327 -4.045 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.764 2.278 -3.431 1.00 0.00 C ATOM 0 H LEU A 669 29.651 -0.599 0.328 1.00 0.00 H new ATOM 0 HA LEU A 669 31.962 -0.363 -1.446 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.228 -0.063 -1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.666 1.607 -1.287 1.00 0.00 H new ATOM 0 HG LEU A 669 31.353 0.208 -3.319 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.632 0.435 -5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.116 -0.721 -3.836 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.437 0.924 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.063 2.385 -4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.873 2.878 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.573 2.620 -2.785 1.00 0.00 H new ATOM 221 N TRP A 670 31.461 2.033 0.753 1.00 0.00 N ATOM 222 CA TRP A 670 32.161 3.220 1.323 1.00 0.00 C ATOM 223 C TRP A 670 33.510 2.794 1.904 1.00 0.00 C ATOM 224 O TRP A 670 34.459 3.554 1.901 1.00 0.00 O ATOM 225 CB TRP A 670 31.245 3.760 2.418 1.00 0.00 C ATOM 226 CG TRP A 670 30.093 4.525 1.835 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.999 4.884 2.539 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.890 5.034 0.476 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.139 5.583 1.714 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.640 5.702 0.434 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.650 4.987 -0.710 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.167 6.300 -0.734 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.174 5.587 -1.886 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.936 6.244 -1.897 1.00 0.00 C ATOM 0 H TRP A 670 30.588 1.775 1.214 1.00 0.00 H new ATOM 0 HA TRP A 670 32.359 3.981 0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.868 2.934 3.021 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.814 4.407 3.085 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.824 4.661 3.581 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.242 5.965 2.015 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.606 4.485 -0.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.211 6.803 -0.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.766 5.542 -2.788 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.578 6.706 -2.805 1.00 0.00 H new ATOM 245 N ASN A 671 33.612 1.592 2.399 1.00 0.00 N ATOM 246 CA ASN A 671 34.908 1.131 2.976 1.00 0.00 C ATOM 247 C ASN A 671 35.859 0.689 1.858 1.00 0.00 C ATOM 248 O ASN A 671 37.064 0.698 2.012 1.00 0.00 O ATOM 249 CB ASN A 671 34.544 -0.058 3.866 1.00 0.00 C ATOM 250 CG ASN A 671 34.196 0.442 5.269 1.00 0.00 C ATOM 251 OD1 ASN A 671 34.715 1.446 5.714 1.00 0.00 O ATOM 252 ND2 ASN A 671 33.334 -0.221 5.990 1.00 0.00 N ATOM 0 H ASN A 671 32.855 0.909 2.429 1.00 0.00 H new ATOM 0 HA ASN A 671 35.415 1.919 3.532 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.698 -0.598 3.441 1.00 0.00 H new ATOM 0 HB3 ASN A 671 35.378 -0.758 3.914 1.00 0.00 H new ATOM 0 HD21 ASN A 671 33.096 0.104 6.927 1.00 0.00 H new ATOM 0 HD22 ASN A 671 32.898 -1.064 5.616 1.00 0.00 H new ATOM 259 N TRP A 672 35.315 0.285 0.738 1.00 0.00 N ATOM 260 CA TRP A 672 36.163 -0.182 -0.403 1.00 0.00 C ATOM 261 C TRP A 672 37.260 0.839 -0.718 1.00 0.00 C ATOM 262 O TRP A 672 38.437 0.537 -0.670 1.00 0.00 O ATOM 263 CB TRP A 672 35.192 -0.273 -1.579 1.00 0.00 C ATOM 264 CG TRP A 672 34.881 -1.696 -1.891 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.677 -2.679 -0.985 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.723 -2.305 -3.197 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.407 -3.856 -1.660 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.425 -3.674 -3.030 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.812 -1.795 -4.500 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.223 -4.516 -4.124 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.609 -2.635 -5.607 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.315 -3.994 -5.419 1.00 0.00 C ATOM 0 H TRP A 672 34.310 0.258 0.563 1.00 0.00 H new ATOM 0 HA TRP A 672 36.662 -1.126 -0.184 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.273 0.262 -1.341 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.626 0.211 -2.454 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.718 -2.564 0.088 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.218 -4.748 -1.203 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.038 -0.750 -4.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 33.998 -5.561 -3.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.679 -2.233 -6.607 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.160 -4.637 -6.273 1.00 0.00 H new ATOM 283 N PHE A 673 36.877 2.043 -1.043 1.00 0.00 N ATOM 284 CA PHE A 673 37.890 3.092 -1.367 1.00 0.00 C ATOM 285 C PHE A 673 38.790 3.354 -0.158 1.00 0.00 C ATOM 286 O PHE A 673 38.532 4.233 0.640 1.00 0.00 O ATOM 287 CB PHE A 673 37.075 4.340 -1.710 1.00 0.00 C ATOM 288 CG PHE A 673 36.233 4.073 -2.934 1.00 0.00 C ATOM 289 CD1 PHE A 673 36.835 4.008 -4.196 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.851 3.890 -2.806 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.054 3.760 -5.332 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.070 3.642 -3.942 1.00 0.00 C ATOM 293 CZ PHE A 673 34.671 3.577 -5.204 1.00 0.00 C ATOM 0 H PHE A 673 35.905 2.348 -1.099 1.00 0.00 H new ATOM 0 HA PHE A 673 38.543 2.793 -2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.437 4.613 -0.869 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.741 5.184 -1.891 1.00 0.00 H new ATOM 0 HD1 PHE A 673 37.901 4.149 -4.294 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.387 3.940 -1.832 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.518 3.710 -6.306 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.004 3.501 -3.844 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.068 3.386 -6.080 1.00 0.00 H new