USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 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 -27:sc= 0.27 USER MOD Single : A 667 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.00425) USER MOD Single : A 668 ASN :FLIP amide:sc= -1.19 F(o=-2.3,f=-1.2) USER MOD Single : A 671 ASN : amide:sc= -5.41! C(o=-5.4!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 661 19.274 1.664 -1.468 1.00 0.00 N ATOM 72 CA LEU A 661 20.059 2.672 -0.700 1.00 0.00 C ATOM 73 C LEU A 661 20.250 2.227 0.753 1.00 0.00 C ATOM 74 O LEU A 661 20.517 3.031 1.625 1.00 0.00 O ATOM 75 CB LEU A 661 19.209 3.931 -0.759 1.00 0.00 C ATOM 76 CG LEU A 661 19.384 4.653 -2.105 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.291 5.868 -1.912 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.000 3.738 -3.175 1.00 0.00 C ATOM 0 HA LEU A 661 21.058 2.816 -1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.160 3.673 -0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.487 4.600 0.055 1.00 0.00 H new ATOM 0 HG LEU A 661 18.395 4.956 -2.448 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.417 6.383 -2.865 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.840 6.548 -1.189 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.264 5.541 -1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.105 4.290 -4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 661 20.981 3.398 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.352 2.876 -3.334 1.00 0.00 H new ATOM 90 N ALA A 662 20.124 0.956 1.018 1.00 0.00 N ATOM 91 CA ALA A 662 20.305 0.460 2.405 1.00 0.00 C ATOM 92 C ALA A 662 21.723 0.769 2.872 1.00 0.00 C ATOM 93 O ALA A 662 22.678 0.132 2.472 1.00 0.00 O ATOM 94 CB ALA A 662 20.079 -1.051 2.326 1.00 0.00 C ATOM 0 H ALA A 662 19.902 0.239 0.328 1.00 0.00 H new ATOM 0 HA ALA A 662 19.619 0.928 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.197 -1.489 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.072 -1.250 1.959 1.00 0.00 H new ATOM 0 HB3 ALA A 662 20.807 -1.493 1.646 1.00 0.00 H new ATOM 100 N LEU A 663 21.860 1.755 3.706 1.00 0.00 N ATOM 101 CA LEU A 663 23.214 2.138 4.207 1.00 0.00 C ATOM 102 C LEU A 663 23.916 0.921 4.808 1.00 0.00 C ATOM 103 O LEU A 663 25.129 0.838 4.835 1.00 0.00 O ATOM 104 CB LEU A 663 22.956 3.200 5.279 1.00 0.00 C ATOM 105 CG LEU A 663 22.118 2.600 6.410 1.00 0.00 C ATOM 106 CD1 LEU A 663 23.041 2.110 7.527 1.00 0.00 C ATOM 107 CD2 LEU A 663 21.171 3.667 6.964 1.00 0.00 C ATOM 0 H LEU A 663 21.091 2.319 4.068 1.00 0.00 H new ATOM 0 HA LEU A 663 23.859 2.514 3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.903 3.571 5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.437 4.053 4.842 1.00 0.00 H new ATOM 0 HG LEU A 663 21.538 1.762 6.025 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.443 1.683 8.332 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.716 1.350 7.134 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.623 2.948 7.912 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.574 3.240 7.770 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.752 4.505 7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.512 4.016 6.169 1.00 0.00 H new ATOM 119 N ASP A 664 23.157 -0.030 5.269 1.00 0.00 N ATOM 120 CA ASP A 664 23.769 -1.258 5.848 1.00 0.00 C ATOM 121 C ASP A 664 24.463 -2.047 4.735 1.00 0.00 C ATOM 122 O ASP A 664 25.444 -2.729 4.959 1.00 0.00 O ATOM 123 CB ASP A 664 22.598 -2.056 6.427 1.00 0.00 C ATOM 124 CG ASP A 664 22.383 -1.660 7.889 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.347 -1.683 8.637 1.00 0.00 O ATOM 126 OD2 ASP A 664 21.259 -1.339 8.235 1.00 0.00 O ATOM 0 H ASP A 664 22.137 -0.011 5.271 1.00 0.00 H new ATOM 0 HA ASP A 664 24.516 -1.039 6.611 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.693 -1.864 5.850 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.801 -3.124 6.355 1.00 0.00 H new ATOM 131 N SER A 665 23.959 -1.946 3.533 1.00 0.00 N ATOM 132 CA SER A 665 24.581 -2.674 2.389 1.00 0.00 C ATOM 133 C SER A 665 25.586 -1.766 1.675 1.00 0.00 C ATOM 134 O SER A 665 26.502 -2.229 1.026 1.00 0.00 O ATOM 135 CB SER A 665 23.419 -3.023 1.462 1.00 0.00 C ATOM 136 OG SER A 665 22.937 -1.836 0.845 1.00 0.00 O ATOM 0 H SER A 665 23.139 -1.388 3.294 1.00 0.00 H new ATOM 0 HA SER A 665 25.125 -3.563 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 665 23.745 -3.734 0.703 1.00 0.00 H new ATOM 0 HB3 SER A 665 22.620 -3.503 2.027 1.00 0.00 H new ATOM 0 HG SER A 665 23.126 -1.067 1.422 1.00 0.00 H new ATOM 142 N TRP A 666 25.419 -0.479 1.798 1.00 0.00 N ATOM 143 CA TRP A 666 26.354 0.482 1.142 1.00 0.00 C ATOM 144 C TRP A 666 27.665 0.576 1.924 1.00 0.00 C ATOM 145 O TRP A 666 28.715 0.812 1.358 1.00 0.00 O ATOM 146 CB TRP A 666 25.622 1.821 1.192 1.00 0.00 C ATOM 147 CG TRP A 666 24.856 2.007 -0.069 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.603 1.564 -0.319 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.297 2.682 -1.259 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.253 1.935 -1.608 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.274 2.631 -2.227 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.488 3.327 -1.571 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.437 3.211 -3.485 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.667 3.916 -2.834 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.641 3.858 -3.791 1.00 0.00 C ATOM 0 H TRP A 666 24.666 -0.045 2.331 1.00 0.00 H new ATOM 0 HA TRP A 666 26.611 0.178 0.127 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.948 1.849 2.048 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.336 2.635 1.321 1.00 0.00 H new ATOM 0 HD1 TRP A 666 22.980 1.014 0.370 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.356 1.721 -2.044 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.280 3.376 -0.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.643 3.162 -4.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.596 4.414 -3.069 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.780 4.311 -4.761 1.00 0.00 H new ATOM 166 N LYS A 667 27.613 0.411 3.218 1.00 0.00 N ATOM 167 CA LYS A 667 28.862 0.509 4.036 1.00 0.00 C ATOM 168 C LYS A 667 29.975 -0.345 3.416 1.00 0.00 C ATOM 169 O LYS A 667 31.140 -0.005 3.486 1.00 0.00 O ATOM 170 CB LYS A 667 28.483 -0.013 5.421 1.00 0.00 C ATOM 171 CG LYS A 667 27.984 1.146 6.286 1.00 0.00 C ATOM 172 CD LYS A 667 28.228 0.824 7.762 1.00 0.00 C ATOM 173 CE LYS A 667 28.374 2.127 8.552 1.00 0.00 C ATOM 174 NZ LYS A 667 29.806 2.507 8.404 1.00 0.00 N ATOM 0 H LYS A 667 26.763 0.213 3.746 1.00 0.00 H new ATOM 0 HA LYS A 667 29.240 1.530 4.083 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.709 -0.775 5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.345 -0.486 5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 667 28.501 2.066 6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.921 1.314 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 667 27.400 0.237 8.159 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.128 0.219 7.869 1.00 0.00 H new ATOM 0 HE2 LYS A 667 27.717 2.903 8.159 1.00 0.00 H new ATOM 0 HE3 LYS A 667 28.109 1.985 9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 29.892 3.543 8.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 30.354 2.110 9.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 30.173 2.133 7.506 1.00 0.00 H new ATOM 188 N ASN A 668 29.624 -1.442 2.799 1.00 0.00 N ATOM 189 CA ASN A 668 30.663 -2.306 2.164 1.00 0.00 C ATOM 190 C ASN A 668 31.323 -1.559 0.998 1.00 0.00 C ATOM 191 O ASN A 668 32.465 -1.806 0.663 1.00 0.00 O ATOM 192 CB ASN A 668 29.916 -3.565 1.690 1.00 0.00 C ATOM 193 CG ASN A 668 29.540 -3.444 0.208 1.00 0.00 C ATOM 194 OD1 ASN A 668 28.730 -2.496 -0.174 1.00 0.00 O flip ATOM 195 ND2 ASN A 668 29.989 -4.223 -0.609 1.00 0.00 N flip ATOM 0 H ASN A 668 28.665 -1.777 2.707 1.00 0.00 H new ATOM 0 HA ASN A 668 31.466 -2.571 2.852 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.542 -4.444 1.841 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.016 -3.708 2.289 1.00 0.00 H new ATOM 0 HD21 ASN A 668 30.623 -4.965 -0.312 1.00 0.00 H new ATOM 0 HD22 ASN A 668 29.732 -4.135 -1.592 1.00 0.00 H new ATOM 202 N LEU A 669 30.628 -0.639 0.388 1.00 0.00 N ATOM 203 CA LEU A 669 31.217 0.136 -0.741 1.00 0.00 C ATOM 204 C LEU A 669 31.981 1.357 -0.215 1.00 0.00 C ATOM 205 O LEU A 669 33.004 1.728 -0.752 1.00 0.00 O ATOM 206 CB LEU A 669 30.015 0.592 -1.569 1.00 0.00 C ATOM 207 CG LEU A 669 30.436 0.730 -3.034 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.309 0.237 -3.942 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.735 2.199 -3.344 1.00 0.00 C ATOM 0 H LEU A 669 29.668 -0.389 0.626 1.00 0.00 H new ATOM 0 HA LEU A 669 31.924 -0.459 -1.320 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.202 -0.128 -1.478 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.641 1.545 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 669 31.330 0.131 -3.210 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.612 0.337 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.098 -0.810 -3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.413 0.832 -3.766 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.035 2.297 -4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.842 2.798 -3.165 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.542 2.550 -2.700 1.00 0.00 H new ATOM 221 N TRP A 670 31.491 2.003 0.811 1.00 0.00 N ATOM 222 CA TRP A 670 32.199 3.210 1.333 1.00 0.00 C ATOM 223 C TRP A 670 33.576 2.834 1.888 1.00 0.00 C ATOM 224 O TRP A 670 34.500 3.622 1.835 1.00 0.00 O ATOM 225 CB TRP A 670 31.305 3.764 2.440 1.00 0.00 C ATOM 226 CG TRP A 670 30.120 4.486 1.874 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.034 4.827 2.600 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.867 4.963 0.513 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.134 5.488 1.785 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.599 5.597 0.491 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.598 4.916 -0.691 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.080 6.161 -0.674 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.076 5.481 -1.865 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.821 6.103 -1.857 1.00 0.00 C ATOM 0 H TRP A 670 30.637 1.749 1.307 1.00 0.00 H new ATOM 0 HA TRP A 670 32.370 3.946 0.547 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.965 2.948 3.078 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.880 4.443 3.069 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.891 4.617 3.650 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.235 5.851 2.102 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.568 4.441 -0.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.112 6.639 -0.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.646 5.436 -2.781 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.427 6.537 -2.764 1.00 0.00 H new ATOM 245 N ASN A 671 33.734 1.653 2.418 1.00 0.00 N ATOM 246 CA ASN A 671 35.070 1.267 2.964 1.00 0.00 C ATOM 247 C ASN A 671 35.994 0.796 1.833 1.00 0.00 C ATOM 248 O ASN A 671 37.202 0.813 1.956 1.00 0.00 O ATOM 249 CB ASN A 671 34.793 0.132 3.956 1.00 0.00 C ATOM 250 CG ASN A 671 34.344 -1.122 3.203 1.00 0.00 C ATOM 251 OD1 ASN A 671 33.168 -1.328 2.992 1.00 0.00 O ATOM 252 ND2 ASN A 671 35.240 -1.974 2.785 1.00 0.00 N ATOM 0 H ASN A 671 33.006 0.943 2.498 1.00 0.00 H new ATOM 0 HA ASN A 671 35.572 2.105 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 671 35.691 -0.083 4.535 1.00 0.00 H new ATOM 0 HB3 ASN A 671 34.022 0.437 4.664 1.00 0.00 H new ATOM 0 HD21 ASN A 671 34.951 -2.812 2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 671 36.230 -1.801 2.962 1.00 0.00 H new ATOM 259 N TRP A 672 35.427 0.367 0.734 1.00 0.00 N ATOM 260 CA TRP A 672 36.249 -0.121 -0.416 1.00 0.00 C ATOM 261 C TRP A 672 37.327 0.902 -0.782 1.00 0.00 C ATOM 262 O TRP A 672 38.508 0.615 -0.753 1.00 0.00 O ATOM 263 CB TRP A 672 35.251 -0.249 -1.565 1.00 0.00 C ATOM 264 CG TRP A 672 34.952 -1.683 -1.841 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.789 -2.651 -0.910 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.767 -2.320 -3.130 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.517 -3.845 -1.553 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.495 -3.691 -2.927 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.813 -1.836 -4.444 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.274 -4.557 -3.998 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.592 -2.702 -5.527 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.323 -4.061 -5.304 1.00 0.00 C ATOM 0 H TRP A 672 34.419 0.334 0.583 1.00 0.00 H new ATOM 0 HA TRP A 672 36.761 -1.056 -0.188 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.331 0.279 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.656 0.223 -2.460 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.860 -2.514 0.159 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.353 -4.730 -1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.020 -0.791 -4.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.067 -5.602 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.629 -2.320 -6.537 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.154 -4.723 -6.140 1.00 0.00 H new ATOM 283 N PHE A 673 36.925 2.095 -1.125 1.00 0.00 N ATOM 284 CA PHE A 673 37.920 3.145 -1.496 1.00 0.00 C ATOM 285 C PHE A 673 38.848 3.436 -0.313 1.00 0.00 C ATOM 286 O PHE A 673 38.526 4.213 0.564 1.00 0.00 O ATOM 287 CB PHE A 673 37.086 4.381 -1.839 1.00 0.00 C ATOM 288 CG PHE A 673 36.242 4.096 -3.058 1.00 0.00 C ATOM 289 CD1 PHE A 673 36.850 3.929 -4.308 1.00 0.00 C ATOM 290 CD2 PHE A 673 34.850 4.001 -2.938 1.00 0.00 C ATOM 291 CE1 PHE A 673 36.066 3.664 -5.437 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.066 3.737 -4.069 1.00 0.00 C ATOM 293 CZ PHE A 673 34.675 3.568 -5.317 1.00 0.00 C ATOM 0 H PHE A 673 35.949 2.390 -1.165 1.00 0.00 H new ATOM 0 HA PHE A 673 38.553 2.837 -2.328 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.448 4.648 -0.996 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.739 5.233 -2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 673 37.923 4.005 -4.401 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.381 4.131 -1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 673 36.535 3.534 -6.401 1.00 0.00 H new ATOM 0 HE2 PHE A 673 32.992 3.664 -3.977 1.00 0.00 H new ATOM 0 HZ PHE A 673 34.071 3.363 -6.189 1.00 0.00 H new