USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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= -0.373 K(o=-0.37,f=-1.1) USER MOD Single : A 671 ASN :FLIP amide:sc= -0.31 F(o=-0.99!,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.500 1.637 -0.680 1.00 0.00 N ATOM 72 CA LEU A 661 20.519 2.551 -0.098 1.00 0.00 C ATOM 73 C LEU A 661 20.721 2.287 1.388 1.00 0.00 C ATOM 74 O LEU A 661 21.221 3.127 2.112 1.00 0.00 O ATOM 75 CB LEU A 661 19.973 3.947 -0.332 1.00 0.00 C ATOM 76 CG LEU A 661 20.318 4.355 -1.760 1.00 0.00 C ATOM 77 CD1 LEU A 661 19.038 4.464 -2.579 1.00 0.00 C ATOM 78 CD2 LEU A 661 21.051 5.698 -1.751 1.00 0.00 C ATOM 0 HA LEU A 661 21.496 2.409 -0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.894 3.964 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 661 20.406 4.650 0.380 1.00 0.00 H new ATOM 0 HG LEU A 661 20.967 3.602 -2.207 1.00 0.00 H new ATOM 0 HD11 LEU A 661 19.283 4.756 -3.600 1.00 0.00 H new ATOM 0 HD12 LEU A 661 18.529 3.500 -2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 661 18.384 5.214 -2.134 1.00 0.00 H new ATOM 0 HD21 LEU A 661 21.296 5.986 -2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 661 20.411 6.459 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 661 21.969 5.608 -1.170 1.00 0.00 H new ATOM 90 N ALA A 662 20.376 1.118 1.847 1.00 0.00 N ATOM 91 CA ALA A 662 20.594 0.797 3.272 1.00 0.00 C ATOM 92 C ALA A 662 22.087 0.888 3.530 1.00 0.00 C ATOM 93 O ALA A 662 22.870 0.134 2.989 1.00 0.00 O ATOM 94 CB ALA A 662 20.091 -0.637 3.453 1.00 0.00 C ATOM 0 H ALA A 662 19.953 0.374 1.292 1.00 0.00 H new ATOM 0 HA ALA A 662 20.078 1.467 3.960 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.223 -0.941 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.034 -0.687 3.192 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.657 -1.306 2.805 1.00 0.00 H new ATOM 100 N LEU A 663 22.489 1.833 4.318 1.00 0.00 N ATOM 101 CA LEU A 663 23.946 2.011 4.584 1.00 0.00 C ATOM 102 C LEU A 663 24.559 0.691 5.048 1.00 0.00 C ATOM 103 O LEU A 663 25.742 0.462 4.899 1.00 0.00 O ATOM 104 CB LEU A 663 24.032 3.069 5.684 1.00 0.00 C ATOM 105 CG LEU A 663 23.553 4.415 5.138 1.00 0.00 C ATOM 106 CD1 LEU A 663 23.091 5.301 6.296 1.00 0.00 C ATOM 107 CD2 LEU A 663 24.704 5.102 4.399 1.00 0.00 C ATOM 0 H LEU A 663 21.876 2.495 4.794 1.00 0.00 H new ATOM 0 HA LEU A 663 24.493 2.318 3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.421 2.773 6.537 1.00 0.00 H new ATOM 0 HB3 LEU A 663 25.058 3.154 6.041 1.00 0.00 H new ATOM 0 HG LEU A 663 22.722 4.254 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.750 6.260 5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 663 22.273 4.812 6.824 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.921 5.463 6.984 1.00 0.00 H new ATOM 0 HD21 LEU A 663 24.365 6.062 4.009 1.00 0.00 H new ATOM 0 HD22 LEU A 663 25.534 5.263 5.087 1.00 0.00 H new ATOM 0 HD23 LEU A 663 25.034 4.471 3.574 1.00 0.00 H new ATOM 119 N ASP A 664 23.759 -0.194 5.570 1.00 0.00 N ATOM 120 CA ASP A 664 24.299 -1.516 5.992 1.00 0.00 C ATOM 121 C ASP A 664 24.788 -2.256 4.743 1.00 0.00 C ATOM 122 O ASP A 664 25.692 -3.066 4.793 1.00 0.00 O ATOM 123 CB ASP A 664 23.120 -2.251 6.634 1.00 0.00 C ATOM 124 CG ASP A 664 22.726 -1.546 7.933 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.283 -1.888 8.962 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.872 -0.675 7.875 1.00 0.00 O ATOM 0 H ASP A 664 22.759 -0.061 5.723 1.00 0.00 H new ATOM 0 HA ASP A 664 25.134 -1.439 6.689 1.00 0.00 H new ATOM 0 HB2 ASP A 664 22.273 -2.272 5.948 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.391 -3.287 6.838 1.00 0.00 H new ATOM 131 N SER A 665 24.196 -1.954 3.613 1.00 0.00 N ATOM 132 CA SER A 665 24.613 -2.598 2.337 1.00 0.00 C ATOM 133 C SER A 665 25.650 -1.724 1.638 1.00 0.00 C ATOM 134 O SER A 665 26.550 -2.206 0.981 1.00 0.00 O ATOM 135 CB SER A 665 23.336 -2.693 1.503 1.00 0.00 C ATOM 136 OG SER A 665 23.386 -3.864 0.699 1.00 0.00 O ATOM 0 H SER A 665 23.434 -1.281 3.524 1.00 0.00 H new ATOM 0 HA SER A 665 25.066 -3.578 2.490 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.463 -2.723 2.155 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.233 -1.810 0.873 1.00 0.00 H new ATOM 0 HG SER A 665 22.567 -3.929 0.164 1.00 0.00 H new ATOM 142 N TRP A 666 25.526 -0.437 1.788 1.00 0.00 N ATOM 143 CA TRP A 666 26.486 0.511 1.157 1.00 0.00 C ATOM 144 C TRP A 666 27.782 0.586 1.966 1.00 0.00 C ATOM 145 O TRP A 666 28.845 0.821 1.423 1.00 0.00 O ATOM 146 CB TRP A 666 25.761 1.855 1.193 1.00 0.00 C ATOM 147 CG TRP A 666 25.026 2.036 -0.085 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.728 1.733 -0.319 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.556 2.552 -1.313 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.439 2.037 -1.642 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.545 2.551 -2.295 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.820 3.016 -1.648 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.794 3.003 -3.591 1.00 0.00 C ATOM 154 CZ3 TRP A 666 27.087 3.475 -2.948 1.00 0.00 C ATOM 155 CH2 TRP A 666 26.073 3.468 -3.921 1.00 0.00 C ATOM 0 H TRP A 666 24.786 0.007 2.331 1.00 0.00 H new ATOM 0 HA TRP A 666 26.767 0.209 0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 666 25.069 1.888 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.475 2.666 1.336 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.035 1.324 0.401 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.527 1.899 -2.078 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.603 3.024 -0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 24.009 2.994 -4.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 28.074 3.834 -3.201 1.00 0.00 H new ATOM 0 HH2 TRP A 666 26.280 3.820 -4.921 1.00 0.00 H new ATOM 166 N LYS A 667 27.702 0.406 3.258 1.00 0.00 N ATOM 167 CA LYS A 667 28.935 0.484 4.104 1.00 0.00 C ATOM 168 C LYS A 667 30.063 -0.341 3.474 1.00 0.00 C ATOM 169 O LYS A 667 31.227 -0.013 3.601 1.00 0.00 O ATOM 170 CB LYS A 667 28.533 -0.087 5.464 1.00 0.00 C ATOM 171 CG LYS A 667 27.990 1.034 6.355 1.00 0.00 C ATOM 172 CD LYS A 667 29.026 1.392 7.423 1.00 0.00 C ATOM 173 CE LYS A 667 29.251 0.189 8.343 1.00 0.00 C ATOM 174 NZ LYS A 667 29.611 0.777 9.664 1.00 0.00 N ATOM 0 H LYS A 667 26.840 0.209 3.765 1.00 0.00 H new ATOM 0 HA LYS A 667 29.306 1.505 4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.776 -0.861 5.335 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.393 -0.558 5.940 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.758 1.911 5.751 1.00 0.00 H new ATOM 0 HG3 LYS A 667 27.060 0.718 6.828 1.00 0.00 H new ATOM 0 HD2 LYS A 667 29.965 1.682 6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 667 28.683 2.248 8.004 1.00 0.00 H new ATOM 0 HE2 LYS A 667 28.354 -0.426 8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 667 30.047 -0.453 7.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.781 0.013 10.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 30.472 1.351 9.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 28.831 1.377 10.001 1.00 0.00 H new ATOM 188 N ASN A 668 29.727 -1.396 2.783 1.00 0.00 N ATOM 189 CA ASN A 668 30.780 -2.226 2.132 1.00 0.00 C ATOM 190 C ASN A 668 31.440 -1.426 1.003 1.00 0.00 C ATOM 191 O ASN A 668 32.641 -1.484 0.815 1.00 0.00 O ATOM 192 CB ASN A 668 30.047 -3.475 1.606 1.00 0.00 C ATOM 193 CG ASN A 668 29.752 -3.341 0.107 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.452 -3.900 -0.713 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.737 -2.620 -0.285 1.00 0.00 N ATOM 0 H ASN A 668 28.770 -1.719 2.641 1.00 0.00 H new ATOM 0 HA ASN A 668 31.580 -2.511 2.815 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.656 -4.362 1.784 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.115 -3.613 2.154 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.532 -2.526 -1.280 1.00 0.00 H new ATOM 0 HD22 ASN A 668 28.149 -2.150 0.403 1.00 0.00 H new ATOM 202 N LEU A 669 30.678 -0.668 0.261 1.00 0.00 N ATOM 203 CA LEU A 669 31.261 0.150 -0.841 1.00 0.00 C ATOM 204 C LEU A 669 31.978 1.379 -0.272 1.00 0.00 C ATOM 205 O LEU A 669 33.018 1.771 -0.760 1.00 0.00 O ATOM 206 CB LEU A 669 30.062 0.587 -1.683 1.00 0.00 C ATOM 207 CG LEU A 669 30.480 0.664 -3.155 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.381 0.064 -4.035 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.705 2.126 -3.548 1.00 0.00 C ATOM 0 H LEU A 669 29.668 -0.580 0.372 1.00 0.00 H new ATOM 0 HA LEU A 669 31.995 -0.409 -1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.241 -0.120 -1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.699 1.558 -1.344 1.00 0.00 H new ATOM 0 HG LEU A 669 31.404 0.103 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.681 0.120 -5.081 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.222 -0.978 -3.759 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.456 0.622 -3.893 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.002 2.180 -4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.782 2.688 -3.404 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.491 2.553 -2.925 1.00 0.00 H new ATOM 221 N TRP A 670 31.439 2.006 0.741 1.00 0.00 N ATOM 222 CA TRP A 670 32.118 3.212 1.298 1.00 0.00 C ATOM 223 C TRP A 670 33.470 2.817 1.896 1.00 0.00 C ATOM 224 O TRP A 670 34.403 3.596 1.892 1.00 0.00 O ATOM 225 CB TRP A 670 31.183 3.762 2.375 1.00 0.00 C ATOM 226 CG TRP A 670 29.962 4.387 1.766 1.00 0.00 C ATOM 227 CD1 TRP A 670 28.826 4.652 2.452 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.721 4.833 0.392 1.00 0.00 C ATOM 229 NE1 TRP A 670 27.908 5.232 1.597 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.409 5.365 0.319 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.495 4.832 -0.786 1.00 0.00 C ATOM 232 CZ2 TRP A 670 27.890 5.877 -0.870 1.00 0.00 C ATOM 233 CZ3 TRP A 670 29.972 5.346 -1.983 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.673 5.868 -2.024 1.00 0.00 C ATOM 0 H TRP A 670 30.569 1.739 1.202 1.00 0.00 H new ATOM 0 HA TRP A 670 32.313 3.962 0.532 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.886 2.958 3.048 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.712 4.501 2.976 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.663 4.444 3.499 1.00 0.00 H new ATOM 0 HE1 TRP A 670 26.973 5.526 1.877 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.498 4.433 -0.768 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 26.888 6.278 -0.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.576 5.339 -2.879 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.278 6.263 -2.948 1.00 0.00 H new ATOM 245 N ASN A 671 33.592 1.621 2.406 1.00 0.00 N ATOM 246 CA ASN A 671 34.893 1.193 2.994 1.00 0.00 C ATOM 247 C ASN A 671 35.841 0.734 1.876 1.00 0.00 C ATOM 248 O ASN A 671 37.047 0.746 2.027 1.00 0.00 O ATOM 249 CB ASN A 671 34.527 0.034 3.933 1.00 0.00 C ATOM 250 CG ASN A 671 35.713 -0.923 4.085 1.00 0.00 C ATOM 251 OD1 ASN A 671 35.944 -1.800 3.149 1.00 0.00 O flip ATOM 252 ND2 ASN A 671 36.433 -0.871 5.062 1.00 0.00 N flip ATOM 0 H ASN A 671 32.849 0.924 2.441 1.00 0.00 H new ATOM 0 HA ASN A 671 35.408 1.992 3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 671 34.239 0.425 4.909 1.00 0.00 H new ATOM 0 HB3 ASN A 671 33.665 -0.504 3.538 1.00 0.00 H new ATOM 0 HD21 ASN A 671 36.251 -0.184 5.794 1.00 0.00 H new ATOM 0 HD22 ASN A 671 37.220 -1.514 5.151 1.00 0.00 H new ATOM 259 N TRP A 672 35.296 0.318 0.761 1.00 0.00 N ATOM 260 CA TRP A 672 36.144 -0.164 -0.374 1.00 0.00 C ATOM 261 C TRP A 672 37.242 0.854 -0.697 1.00 0.00 C ATOM 262 O TRP A 672 38.417 0.551 -0.649 1.00 0.00 O ATOM 263 CB TRP A 672 35.174 -0.266 -1.553 1.00 0.00 C ATOM 264 CG TRP A 672 34.910 -1.695 -1.887 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.702 -2.688 -0.993 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.812 -2.298 -3.202 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.483 -3.868 -1.684 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.543 -3.677 -3.052 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.933 -1.780 -4.499 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.399 -4.517 -4.155 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.788 -2.619 -5.616 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.521 -3.987 -5.444 1.00 0.00 C ATOM 0 H TRP A 672 34.291 0.291 0.586 1.00 0.00 H new ATOM 0 HA TRP A 672 36.640 -1.107 -0.145 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.238 0.235 -1.306 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.591 0.246 -2.420 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.706 -2.579 0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.300 -4.767 -1.239 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.139 -0.729 -4.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.195 -5.568 -4.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.882 -2.210 -6.611 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.410 -4.629 -6.305 1.00 0.00 H new ATOM 283 N PHE A 673 36.861 2.057 -1.026 1.00 0.00 N ATOM 284 CA PHE A 673 37.875 3.102 -1.356 1.00 0.00 C ATOM 285 C PHE A 673 38.586 3.568 -0.083 1.00 0.00 C ATOM 286 O PHE A 673 38.263 4.598 0.477 1.00 0.00 O ATOM 287 CB PHE A 673 37.079 4.253 -1.976 1.00 0.00 C ATOM 288 CG PHE A 673 36.323 3.754 -3.185 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.020 3.330 -4.323 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.923 3.714 -3.166 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.318 2.868 -5.442 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.221 3.252 -4.285 1.00 0.00 C ATOM 293 CZ PHE A 673 34.918 2.829 -5.423 1.00 0.00 C ATOM 0 H PHE A 673 35.890 2.364 -1.081 1.00 0.00 H new ATOM 0 HA PHE A 673 38.643 2.729 -2.033 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.384 4.663 -1.244 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.752 5.061 -2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.100 3.360 -4.337 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.385 4.040 -2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.856 2.542 -6.320 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.142 3.222 -4.271 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.376 2.473 -6.287 1.00 0.00 H new