USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ -123:sc= 0.882 (180deg=-0.125) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 0.209 (180deg=0.0422) USER MOD Single : A 10 SER OG : rot -49:sc= 1.03 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.866 -4.770 -3.989 1.00 0.00 N ATOM 2 CA GLU A 1 -13.431 -3.497 -3.501 1.00 0.00 C ATOM 3 C GLU A 1 -12.425 -2.292 -3.533 1.00 0.00 C ATOM 4 O GLU A 1 -12.791 -1.307 -4.174 1.00 0.00 O ATOM 5 CB GLU A 1 -14.331 -3.582 -2.228 1.00 0.00 C ATOM 6 CG GLU A 1 -14.950 -4.955 -1.867 1.00 0.00 C ATOM 7 CD GLU A 1 -16.019 -4.890 -0.776 1.00 0.00 C ATOM 8 OE1 GLU A 1 -15.665 -4.841 0.422 1.00 0.00 O ATOM 9 OE2 GLU A 1 -17.224 -4.898 -1.114 1.00 0.00 O ATOM 0 H1 GLU A 1 -13.445 -5.128 -4.776 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.892 -4.614 -4.319 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.863 -5.467 -3.217 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.168 -3.251 -4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -13.738 -3.249 -1.377 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.147 -2.869 -2.347 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.388 -5.391 -2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -14.155 -5.626 -1.542 1.00 0.00 H new ATOM 17 N LEU A 2 -11.196 -2.134 -2.965 1.00 0.00 N ATOM 18 CA LEU A 2 -10.398 -3.087 -2.131 1.00 0.00 C ATOM 19 C LEU A 2 -9.620 -4.164 -2.962 1.00 0.00 C ATOM 20 O LEU A 2 -10.079 -4.604 -4.013 1.00 0.00 O ATOM 21 CB LEU A 2 -11.049 -3.587 -0.804 1.00 0.00 C ATOM 22 CG LEU A 2 -11.487 -2.481 0.209 1.00 0.00 C ATOM 23 CD1 LEU A 2 -12.366 -3.057 1.338 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.299 -1.713 0.829 1.00 0.00 C ATOM 0 H LEU A 2 -10.690 -1.257 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.616 -2.447 -1.722 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.924 -4.186 -1.056 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.342 -4.249 -0.304 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.069 -1.772 -0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.650 -2.257 2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -13.263 -3.503 0.909 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.807 -3.818 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.674 -0.961 1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.654 -2.410 1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.729 -1.225 0.038 1.00 0.00 H new ATOM 36 N LEU A 3 -8.405 -4.658 -2.671 1.00 0.00 N ATOM 37 CA LEU A 3 -7.550 -4.319 -1.504 1.00 0.00 C ATOM 38 C LEU A 3 -6.555 -3.189 -1.908 1.00 0.00 C ATOM 39 O LEU A 3 -5.919 -3.238 -2.967 1.00 0.00 O ATOM 40 CB LEU A 3 -6.882 -5.605 -0.908 1.00 0.00 C ATOM 41 CG LEU A 3 -6.370 -6.805 -1.775 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.491 -7.680 -2.382 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.335 -6.422 -2.849 1.00 0.00 C ATOM 0 H LEU A 3 -7.960 -5.347 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.152 -3.921 -0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.026 -5.262 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.600 -6.023 -0.203 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.850 -7.420 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.047 -8.486 -2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.096 -8.103 -1.581 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.121 -7.068 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.036 -7.313 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.775 -5.700 -3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.460 -5.981 -2.371 1.00 0.00 H new ATOM 55 N GLU A 4 -6.506 -2.108 -1.103 1.00 0.00 N ATOM 56 CA GLU A 4 -6.606 -0.724 -1.652 1.00 0.00 C ATOM 57 C GLU A 4 -5.414 -0.264 -2.542 1.00 0.00 C ATOM 58 O GLU A 4 -4.246 -0.521 -2.237 1.00 0.00 O ATOM 59 CB GLU A 4 -6.910 0.284 -0.506 1.00 0.00 C ATOM 60 CG GLU A 4 -7.913 1.380 -0.930 1.00 0.00 C ATOM 61 CD GLU A 4 -8.428 2.226 0.234 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.389 1.794 0.909 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.886 3.325 0.476 1.00 0.00 O ATOM 0 H GLU A 4 -6.400 -2.155 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.442 -0.745 -2.351 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.309 -0.257 0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.980 0.753 -0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.436 2.034 -1.660 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.761 0.911 -1.429 1.00 0.00 H new ATOM 70 N LEU A 5 -5.719 0.350 -3.702 1.00 0.00 N ATOM 71 CA LEU A 5 -5.601 -0.374 -5.002 1.00 0.00 C ATOM 72 C LEU A 5 -4.110 -0.744 -5.316 1.00 0.00 C ATOM 73 O LEU A 5 -3.652 -1.747 -4.768 1.00 0.00 O ATOM 74 CB LEU A 5 -6.445 0.261 -6.168 1.00 0.00 C ATOM 75 CG LEU A 5 -7.734 1.120 -5.941 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.762 0.564 -4.932 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.413 2.599 -5.640 1.00 0.00 C ATOM 0 H LEU A 5 -6.040 1.315 -3.777 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.097 -1.339 -4.898 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.757 0.886 -6.737 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.738 -0.564 -6.817 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.236 1.052 -6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.609 1.247 -4.862 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.110 -0.413 -5.268 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.294 0.465 -3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.342 3.150 -5.491 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.804 2.663 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.866 3.030 -6.478 1.00 0.00 H new ATOM 89 N ASP A 6 -3.353 0.069 -6.081 1.00 0.00 N ATOM 90 CA ASP A 6 -1.927 0.410 -5.774 1.00 0.00 C ATOM 91 C ASP A 6 -1.589 1.588 -6.751 1.00 0.00 C ATOM 92 O ASP A 6 -1.542 1.345 -7.960 1.00 0.00 O ATOM 93 CB ASP A 6 -0.748 -0.625 -5.791 1.00 0.00 C ATOM 94 CG ASP A 6 -0.981 -2.137 -5.750 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.185 -2.741 -6.825 1.00 0.00 O ATOM 96 OD2 ASP A 6 -0.940 -2.729 -4.649 1.00 0.00 O ATOM 0 H ASP A 6 -3.702 0.513 -6.930 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.946 0.584 -4.698 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.169 -0.423 -6.692 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.110 -0.385 -4.941 1.00 0.00 H new ATOM 101 N LYS A 7 -1.332 2.876 -6.428 1.00 0.00 N ATOM 102 CA LYS A 7 -1.224 3.472 -5.064 1.00 0.00 C ATOM 103 C LYS A 7 0.200 3.399 -4.424 1.00 0.00 C ATOM 104 O LYS A 7 0.718 4.436 -3.998 1.00 0.00 O ATOM 105 CB LYS A 7 -2.384 3.182 -4.058 1.00 0.00 C ATOM 106 CG LYS A 7 -3.018 4.413 -3.377 1.00 0.00 C ATOM 107 CD LYS A 7 -3.793 4.045 -2.096 1.00 0.00 C ATOM 108 CE LYS A 7 -4.763 5.152 -1.653 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.332 4.865 -0.325 1.00 0.00 N ATOM 0 H LYS A 7 -1.184 3.577 -7.154 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.385 4.525 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.169 2.641 -4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.006 2.517 -3.281 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.236 5.131 -3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.693 4.904 -4.078 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.351 3.124 -2.266 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.085 3.845 -1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.240 6.108 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.567 5.247 -2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.526 5.759 0.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.217 4.330 -0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.655 4.303 0.229 1.00 0.00 H new ATOM 123 N TRP A 8 0.800 2.195 -4.307 1.00 0.00 N ATOM 124 CA TRP A 8 2.053 1.962 -3.532 1.00 0.00 C ATOM 125 C TRP A 8 2.973 0.933 -4.263 1.00 0.00 C ATOM 126 O TRP A 8 4.035 1.314 -4.764 1.00 0.00 O ATOM 127 CB TRP A 8 1.737 1.512 -2.066 1.00 0.00 C ATOM 128 CG TRP A 8 1.403 2.610 -1.052 1.00 0.00 C ATOM 129 CD1 TRP A 8 0.172 3.288 -0.929 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.180 3.070 0.000 1.00 0.00 C ATOM 131 NE1 TRP A 8 0.171 4.187 0.152 1.00 0.00 N ATOM 132 CE2 TRP A 8 1.424 4.025 0.721 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.480 2.700 0.440 1.00 0.00 C ATOM 134 CZ2 TRP A 8 1.958 4.624 1.887 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.985 3.305 1.593 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.239 4.251 2.303 1.00 0.00 C ATOM 0 H TRP A 8 0.434 1.350 -4.746 1.00 0.00 H new ATOM 0 HA TRP A 8 2.594 2.906 -3.471 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.898 0.817 -2.100 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.596 0.956 -1.691 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.670 3.135 -1.587 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.578 4.813 0.448 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.062 1.970 -0.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.388 5.353 2.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.971 3.037 1.943 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.661 4.702 3.189 1.00 0.00 H new ATOM 147 N ALA A 9 2.603 -0.366 -4.257 1.00 0.00 N ATOM 148 CA ALA A 9 3.545 -1.495 -4.483 1.00 0.00 C ATOM 149 C ALA A 9 3.587 -2.094 -5.920 1.00 0.00 C ATOM 150 O ALA A 9 4.679 -2.446 -6.371 1.00 0.00 O ATOM 151 CB ALA A 9 3.210 -2.574 -3.435 1.00 0.00 C ATOM 0 H ALA A 9 1.642 -0.667 -4.095 1.00 0.00 H new ATOM 0 HA ALA A 9 4.553 -1.096 -4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.879 -3.425 -3.563 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.336 -2.161 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.178 -2.900 -3.566 1.00 0.00 H new ATOM 157 N SER A 10 2.434 -2.214 -6.613 1.00 0.00 N ATOM 158 CA SER A 10 2.315 -2.621 -8.048 1.00 0.00 C ATOM 159 C SER A 10 2.205 -4.159 -8.325 1.00 0.00 C ATOM 160 O SER A 10 2.845 -4.670 -9.252 1.00 0.00 O ATOM 161 CB SER A 10 3.251 -1.841 -9.024 1.00 0.00 C ATOM 162 OG SER A 10 4.556 -2.413 -9.098 1.00 0.00 O ATOM 0 H SER A 10 1.527 -2.027 -6.185 1.00 0.00 H new ATOM 0 HA SER A 10 1.314 -2.276 -8.306 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.805 -1.829 -10.019 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.330 -0.804 -8.697 1.00 0.00 H new ATOM 0 HG SER A 10 4.902 -2.556 -8.192 1.00 0.00 H new ATOM 168 N LEU A 11 1.342 -4.891 -7.581 1.00 0.00 N ATOM 169 CA LEU A 11 1.162 -6.366 -7.752 1.00 0.00 C ATOM 170 C LEU A 11 0.631 -6.810 -9.153 1.00 0.00 C ATOM 171 O LEU A 11 -0.081 -6.064 -9.834 1.00 0.00 O ATOM 172 CB LEU A 11 0.343 -6.958 -6.561 1.00 0.00 C ATOM 173 CG LEU A 11 -1.172 -6.613 -6.385 1.00 0.00 C ATOM 174 CD1 LEU A 11 -2.107 -7.351 -7.369 1.00 0.00 C ATOM 175 CD2 LEU A 11 -1.629 -6.932 -4.946 1.00 0.00 C ATOM 0 H LEU A 11 0.754 -4.488 -6.851 1.00 0.00 H new ATOM 0 HA LEU A 11 2.162 -6.800 -7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.419 -8.043 -6.627 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.849 -6.658 -5.643 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.252 -5.547 -6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.139 -7.056 -7.180 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.836 -7.091 -8.392 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.006 -8.427 -7.229 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.686 -6.687 -4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.480 -7.993 -4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.045 -6.342 -4.240 1.00 0.00 H new ATOM 187 N TRP A 12 0.980 -8.049 -9.554 1.00 0.00 N ATOM 188 CA TRP A 12 0.502 -8.664 -10.821 1.00 0.00 C ATOM 189 C TRP A 12 -0.835 -9.406 -10.528 1.00 0.00 C ATOM 190 O TRP A 12 -0.849 -10.397 -9.787 1.00 0.00 O ATOM 191 CB TRP A 12 1.615 -9.610 -11.363 1.00 0.00 C ATOM 192 CG TRP A 12 1.537 -9.981 -12.854 1.00 0.00 C ATOM 193 CD1 TRP A 12 2.387 -9.456 -13.854 1.00 0.00 C ATOM 194 CD2 TRP A 12 0.753 -10.929 -13.501 1.00 0.00 C ATOM 195 NE1 TRP A 12 2.153 -10.047 -15.108 1.00 0.00 N ATOM 196 CE2 TRP A 12 1.136 -10.954 -14.868 1.00 0.00 C ATOM 197 CE3 TRP A 12 -0.250 -11.814 -13.027 1.00 0.00 C ATOM 198 CZ2 TRP A 12 0.513 -11.855 -15.765 1.00 0.00 C ATOM 199 CZ3 TRP A 12 -0.863 -12.679 -13.932 1.00 0.00 C ATOM 200 CH2 TRP A 12 -0.484 -12.703 -15.282 1.00 0.00 C ATOM 0 H TRP A 12 1.599 -8.654 -9.015 1.00 0.00 H new ATOM 0 HA TRP A 12 0.305 -7.918 -11.591 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.581 -9.140 -11.179 1.00 0.00 H new ATOM 0 HB3 TRP A 12 1.592 -10.531 -10.781 1.00 0.00 H new ATOM 0 HD1 TRP A 12 3.129 -8.691 -13.676 1.00 0.00 H new ATOM 0 HE1 TRP A 12 2.624 -9.852 -15.991 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -0.533 -11.817 -11.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 0.804 -11.885 -16.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -1.643 -13.342 -13.588 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -0.972 -13.389 -15.959 1.00 0.00 H new ATOM 211 N ASN A 13 -1.945 -8.918 -11.111 1.00 0.00 N ATOM 212 CA ASN A 13 -3.291 -9.524 -10.923 1.00 0.00 C ATOM 213 C ASN A 13 -3.561 -10.534 -12.065 1.00 0.00 C ATOM 214 O ASN A 13 -3.709 -10.121 -13.238 1.00 0.00 O ATOM 215 CB ASN A 13 -4.356 -8.398 -10.815 1.00 0.00 C ATOM 216 CG ASN A 13 -5.754 -8.872 -10.369 1.00 0.00 C ATOM 217 OD1 ASN A 13 -5.981 -9.178 -9.198 1.00 0.00 O ATOM 218 ND2 ASN A 13 -6.714 -8.933 -11.279 1.00 0.00 N ATOM 219 OXT ASN A 13 -3.590 -11.753 -11.786 1.00 0.00 O ATOM 0 H ASN A 13 -1.943 -8.101 -11.721 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.343 -10.087 -9.991 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.000 -7.647 -10.110 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.446 -7.908 -11.784 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.651 -9.235 -11.012 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.517 -8.678 -12.247 1.00 0.00 H new TER 226 ASN A 13