USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.513 -4.687 3.303 1.00 0.00 N ATOM 2 CA GLU A 1 -8.409 -3.431 2.511 1.00 0.00 C ATOM 3 C GLU A 1 -6.996 -2.767 2.719 1.00 0.00 C ATOM 4 O GLU A 1 -6.748 -2.107 3.730 1.00 0.00 O ATOM 5 CB GLU A 1 -9.631 -2.542 2.862 1.00 0.00 C ATOM 6 CG GLU A 1 -9.807 -1.297 1.951 1.00 0.00 C ATOM 7 CD GLU A 1 -11.063 -0.481 2.205 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.016 0.448 3.039 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.090 -0.742 1.548 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.450 -5.114 3.156 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.777 -5.354 2.995 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.385 -4.472 4.313 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.457 -3.613 1.437 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.534 -3.149 2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.537 -2.209 3.896 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.940 -0.649 2.078 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.810 -1.625 0.912 1.00 0.00 H new ATOM 17 N LEU A 2 -5.948 -2.852 1.883 1.00 0.00 N ATOM 18 CA LEU A 2 -5.908 -3.503 0.536 1.00 0.00 C ATOM 19 C LEU A 2 -6.650 -2.660 -0.562 1.00 0.00 C ATOM 20 O LEU A 2 -7.777 -2.994 -0.925 1.00 0.00 O ATOM 21 CB LEU A 2 -6.201 -5.043 0.557 1.00 0.00 C ATOM 22 CG LEU A 2 -5.596 -5.927 -0.574 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.755 -7.415 -0.219 1.00 0.00 C ATOM 24 CD2 LEU A 2 -6.209 -5.686 -1.964 1.00 0.00 C ATOM 0 H LEU A 2 -5.045 -2.448 2.132 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.868 -3.487 0.211 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.847 -5.435 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.283 -5.176 0.539 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.546 -5.640 -0.637 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.330 -8.026 -1.015 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.235 -7.624 0.716 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.813 -7.651 -0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.731 -6.342 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.278 -5.898 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.054 -4.647 -2.255 1.00 0.00 H new ATOM 36 N LEU A 3 -6.219 -1.577 -1.228 1.00 0.00 N ATOM 37 CA LEU A 3 -4.942 -0.799 -1.108 1.00 0.00 C ATOM 38 C LEU A 3 -3.752 -1.089 -0.106 1.00 0.00 C ATOM 39 O LEU A 3 -3.548 -0.440 0.926 1.00 0.00 O ATOM 40 CB LEU A 3 -5.292 0.719 -1.226 1.00 0.00 C ATOM 41 CG LEU A 3 -5.752 1.529 0.023 1.00 0.00 C ATOM 42 CD1 LEU A 3 -5.968 3.000 -0.364 1.00 0.00 C ATOM 43 CD2 LEU A 3 -7.034 0.981 0.662 1.00 0.00 C ATOM 0 H LEU A 3 -6.813 -1.166 -1.949 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.389 -1.261 -1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.411 1.221 -1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.079 0.809 -1.975 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.959 1.435 0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.290 3.563 0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.035 3.418 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.733 3.064 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.299 1.590 1.526 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.845 1.011 -0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.870 -0.049 0.980 1.00 0.00 H new ATOM 55 N GLU A 4 -2.871 -1.997 -0.523 1.00 0.00 N ATOM 56 CA GLU A 4 -1.472 -2.140 -0.014 1.00 0.00 C ATOM 57 C GLU A 4 -0.475 -2.142 -1.225 1.00 0.00 C ATOM 58 O GLU A 4 0.372 -1.252 -1.335 1.00 0.00 O ATOM 59 CB GLU A 4 -1.360 -3.313 0.997 1.00 0.00 C ATOM 60 CG GLU A 4 -1.793 -4.723 0.513 1.00 0.00 C ATOM 61 CD GLU A 4 -1.912 -5.759 1.609 1.00 0.00 C ATOM 62 OE1 GLU A 4 -0.904 -6.433 1.902 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.019 -5.919 2.158 1.00 0.00 O ATOM 0 H GLU A 4 -3.099 -2.681 -1.244 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.176 -1.280 0.586 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.323 -3.375 1.326 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.958 -3.060 1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.754 -4.639 0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.073 -5.076 -0.225 1.00 0.00 H new ATOM 70 N LEU A 5 -0.671 -3.037 -2.208 1.00 0.00 N ATOM 71 CA LEU A 5 -0.856 -2.686 -3.653 1.00 0.00 C ATOM 72 C LEU A 5 -1.398 -1.249 -4.101 1.00 0.00 C ATOM 73 O LEU A 5 -1.389 -0.264 -3.353 1.00 0.00 O ATOM 74 CB LEU A 5 -1.721 -3.877 -4.236 1.00 0.00 C ATOM 75 CG LEU A 5 -1.211 -4.437 -5.591 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.016 -5.373 -5.366 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.312 -5.189 -6.357 1.00 0.00 C ATOM 0 H LEU A 5 -0.708 -4.041 -2.034 1.00 0.00 H new ATOM 0 HA LEU A 5 0.145 -2.570 -4.068 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.741 -4.687 -3.506 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.749 -3.536 -4.361 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.903 -3.583 -6.194 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.330 -5.758 -6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.791 -4.823 -4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.320 -6.204 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.910 -5.563 -7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.667 -6.026 -5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.141 -4.512 -6.560 1.00 0.00 H new ATOM 89 N ASP A 6 -1.845 -1.155 -5.374 1.00 0.00 N ATOM 90 CA ASP A 6 -2.362 0.081 -6.036 1.00 0.00 C ATOM 91 C ASP A 6 -1.364 1.306 -6.013 1.00 0.00 C ATOM 92 O ASP A 6 -0.217 1.214 -6.456 1.00 0.00 O ATOM 93 CB ASP A 6 -3.874 0.195 -5.636 1.00 0.00 C ATOM 94 CG ASP A 6 -4.599 1.467 -6.049 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.806 1.687 -7.257 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.862 2.300 -5.155 1.00 0.00 O ATOM 0 H ASP A 6 -1.859 -1.962 -5.997 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.382 0.049 -7.125 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.404 -0.654 -6.068 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.947 0.099 -4.553 1.00 0.00 H new ATOM 101 N LYS A 7 -1.818 2.431 -5.461 1.00 0.00 N ATOM 102 CA LYS A 7 -1.017 3.569 -4.945 1.00 0.00 C ATOM 103 C LYS A 7 0.472 3.390 -4.557 1.00 0.00 C ATOM 104 O LYS A 7 1.303 4.105 -5.126 1.00 0.00 O ATOM 105 CB LYS A 7 -1.834 4.183 -3.765 1.00 0.00 C ATOM 106 CG LYS A 7 -2.242 3.202 -2.616 1.00 0.00 C ATOM 107 CD LYS A 7 -1.540 3.406 -1.259 1.00 0.00 C ATOM 108 CE LYS A 7 -1.742 2.170 -0.357 1.00 0.00 C ATOM 109 NZ LYS A 7 -1.048 2.349 0.944 1.00 0.00 N ATOM 0 H LYS A 7 -2.819 2.594 -5.350 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.883 4.214 -5.814 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.249 4.994 -3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.742 4.628 -4.173 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.318 3.287 -2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.048 2.183 -2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.475 3.580 -1.416 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.938 4.293 -0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.806 2.008 -0.187 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.360 1.281 -0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.197 1.507 1.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.030 2.481 0.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.431 3.185 1.430 1.00 0.00 H new ATOM 123 N TRP A 8 0.833 2.485 -3.619 1.00 0.00 N ATOM 124 CA TRP A 8 2.281 2.195 -3.387 1.00 0.00 C ATOM 125 C TRP A 8 2.797 0.906 -4.116 1.00 0.00 C ATOM 126 O TRP A 8 3.204 -0.121 -3.577 1.00 0.00 O ATOM 127 CB TRP A 8 2.836 2.756 -2.045 1.00 0.00 C ATOM 128 CG TRP A 8 3.435 4.187 -2.208 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.702 5.390 -2.356 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.761 4.556 -2.361 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.547 6.514 -2.444 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.821 5.967 -2.405 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.950 3.782 -2.338 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.057 6.630 -2.218 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.165 4.460 -2.174 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.213 5.848 -2.070 1.00 0.00 C ATOM 0 H TRP A 8 0.184 1.961 -3.032 1.00 0.00 H new ATOM 0 HA TRP A 8 2.954 2.831 -3.962 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.036 2.781 -1.305 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.604 2.084 -1.662 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.624 5.440 -2.397 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.284 7.497 -2.519 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.919 2.708 -2.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.109 7.708 -2.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.084 3.894 -2.127 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.158 6.332 -1.872 1.00 0.00 H new ATOM 147 N ALA A 9 2.784 1.114 -5.437 1.00 0.00 N ATOM 148 CA ALA A 9 3.827 0.720 -6.389 1.00 0.00 C ATOM 149 C ALA A 9 4.890 1.828 -6.773 1.00 0.00 C ATOM 150 O ALA A 9 6.008 1.455 -7.128 1.00 0.00 O ATOM 151 CB ALA A 9 2.915 0.376 -7.584 1.00 0.00 C ATOM 0 H ALA A 9 2.004 1.587 -5.894 1.00 0.00 H new ATOM 0 HA ALA A 9 4.486 -0.059 -6.005 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.526 0.049 -8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.230 -0.423 -7.301 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.344 1.259 -7.872 1.00 0.00 H new ATOM 157 N SER A 10 4.570 3.152 -6.785 1.00 0.00 N ATOM 158 CA SER A 10 5.454 4.196 -7.385 1.00 0.00 C ATOM 159 C SER A 10 6.278 5.021 -6.322 1.00 0.00 C ATOM 160 O SER A 10 7.164 4.456 -5.686 1.00 0.00 O ATOM 161 CB SER A 10 4.604 4.968 -8.439 1.00 0.00 C ATOM 162 OG SER A 10 5.425 5.799 -9.264 1.00 0.00 O ATOM 0 H SER A 10 3.707 3.523 -6.387 1.00 0.00 H new ATOM 0 HA SER A 10 6.292 3.761 -7.929 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.061 4.257 -9.062 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.859 5.580 -7.930 1.00 0.00 H new ATOM 0 HG SER A 10 4.864 6.269 -9.916 1.00 0.00 H new ATOM 168 N LEU A 11 6.094 6.349 -6.175 1.00 0.00 N ATOM 169 CA LEU A 11 7.230 7.329 -6.264 1.00 0.00 C ATOM 170 C LEU A 11 8.736 6.948 -5.945 1.00 0.00 C ATOM 171 O LEU A 11 9.506 6.915 -6.908 1.00 0.00 O ATOM 172 CB LEU A 11 6.900 8.837 -5.982 1.00 0.00 C ATOM 173 CG LEU A 11 5.489 9.478 -6.134 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.743 9.115 -7.431 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.598 9.241 -4.909 1.00 0.00 C ATOM 0 H LEU A 11 5.186 6.778 -5.996 1.00 0.00 H new ATOM 0 HA LEU A 11 7.270 7.161 -7.340 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.207 9.025 -4.953 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.564 9.416 -6.624 1.00 0.00 H new ATOM 0 HG LEU A 11 5.701 10.545 -6.206 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.772 9.610 -7.443 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.328 9.442 -8.291 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.601 8.035 -7.479 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.627 9.709 -5.069 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.464 8.170 -4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.069 9.675 -4.027 1.00 0.00 H new ATOM 187 N TRP A 12 9.211 6.654 -4.710 1.00 0.00 N ATOM 188 CA TRP A 12 10.539 5.964 -4.540 1.00 0.00 C ATOM 189 C TRP A 12 10.392 4.416 -4.785 1.00 0.00 C ATOM 190 O TRP A 12 9.826 3.706 -3.950 1.00 0.00 O ATOM 191 CB TRP A 12 11.166 6.336 -3.161 1.00 0.00 C ATOM 192 CG TRP A 12 12.612 5.845 -2.908 1.00 0.00 C ATOM 193 CD1 TRP A 12 13.004 4.497 -2.714 1.00 0.00 C ATOM 194 CD2 TRP A 12 13.783 6.583 -2.758 1.00 0.00 C ATOM 195 NE1 TRP A 12 14.384 4.375 -2.464 1.00 0.00 N ATOM 196 CE2 TRP A 12 14.845 5.675 -2.502 1.00 0.00 C ATOM 197 CE3 TRP A 12 14.033 7.981 -2.790 1.00 0.00 C ATOM 198 CZ2 TRP A 12 16.158 6.156 -2.290 1.00 0.00 C ATOM 199 CZ3 TRP A 12 15.336 8.431 -2.570 1.00 0.00 C ATOM 200 CH2 TRP A 12 16.384 7.533 -2.328 1.00 0.00 C ATOM 0 H TRP A 12 8.725 6.869 -3.839 1.00 0.00 H new ATOM 0 HA TRP A 12 11.242 6.316 -5.295 1.00 0.00 H new ATOM 0 HB2 TRP A 12 11.151 7.421 -3.060 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.526 5.934 -2.375 1.00 0.00 H new ATOM 0 HD1 TRP A 12 12.323 3.660 -2.753 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.919 3.523 -2.294 1.00 0.00 H new ATOM 0 HE3 TRP A 12 13.232 8.680 -2.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 16.971 5.470 -2.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 15.540 9.491 -2.587 1.00 0.00 H new ATOM 0 HH2 TRP A 12 17.383 7.912 -2.168 1.00 0.00 H new ATOM 211 N ASN A 13 10.910 3.910 -5.915 1.00 0.00 N ATOM 212 CA ASN A 13 10.840 2.464 -6.281 1.00 0.00 C ATOM 213 C ASN A 13 12.187 1.960 -6.885 1.00 0.00 C ATOM 214 O ASN A 13 12.668 2.523 -7.900 1.00 0.00 O ATOM 215 CB ASN A 13 9.582 2.174 -7.155 1.00 0.00 C ATOM 216 CG ASN A 13 9.506 2.809 -8.551 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.624 2.155 -9.580 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.977 4.000 -8.653 1.00 0.00 N ATOM 219 OXT ASN A 13 12.826 1.074 -6.268 1.00 0.00 O ATOM 0 H ASN A 13 11.392 4.482 -6.609 1.00 0.00 H new ATOM 0 HA ASN A 13 10.707 1.872 -5.375 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.503 1.094 -7.276 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.705 2.497 -6.594 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.681 4.350 -9.564 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.860 4.579 -7.821 1.00 0.00 H new TER 226 ASN A 13