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= 0.00085 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.213 -9.688 -7.373 1.00 0.00 N ATOM 2 CA GLU A 1 -10.465 -8.309 -7.849 1.00 0.00 C ATOM 3 C GLU A 1 -10.012 -7.321 -6.731 1.00 0.00 C ATOM 4 O GLU A 1 -10.707 -7.215 -5.717 1.00 0.00 O ATOM 5 CB GLU A 1 -11.954 -8.175 -8.274 1.00 0.00 C ATOM 6 CG GLU A 1 -12.341 -6.897 -9.058 1.00 0.00 C ATOM 7 CD GLU A 1 -12.454 -5.617 -8.219 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.429 -5.483 -7.449 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.567 -4.742 -8.328 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.508 -10.367 -8.104 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.198 -9.808 -7.178 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.755 -9.859 -6.502 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.886 -8.063 -8.739 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.213 -9.040 -8.884 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -12.570 -8.223 -7.376 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.600 -6.734 -9.841 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -13.296 -7.071 -9.554 1.00 0.00 H new ATOM 17 N LEU A 2 -8.909 -6.537 -6.766 1.00 0.00 N ATOM 18 CA LEU A 2 -7.880 -6.459 -7.844 1.00 0.00 C ATOM 19 C LEU A 2 -8.408 -5.677 -9.100 1.00 0.00 C ATOM 20 O LEU A 2 -8.959 -6.297 -10.010 1.00 0.00 O ATOM 21 CB LEU A 2 -7.138 -7.806 -8.131 1.00 0.00 C ATOM 22 CG LEU A 2 -5.628 -7.731 -8.493 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.023 -9.148 -8.559 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.338 -6.979 -9.807 1.00 0.00 C ATOM 0 H LEU A 2 -8.695 -5.901 -5.998 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.066 -5.845 -7.459 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.242 -8.441 -7.251 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.655 -8.307 -8.949 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.158 -7.155 -7.696 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.965 -9.081 -8.813 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.133 -9.636 -7.591 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.543 -9.730 -9.320 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.264 -6.969 -9.991 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.843 -7.481 -10.632 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.702 -5.955 -9.728 1.00 0.00 H new ATOM 36 N LEU A 3 -8.335 -4.340 -9.268 1.00 0.00 N ATOM 37 CA LEU A 3 -7.503 -3.414 -8.447 1.00 0.00 C ATOM 38 C LEU A 3 -8.103 -3.164 -7.026 1.00 0.00 C ATOM 39 O LEU A 3 -9.315 -2.972 -6.882 1.00 0.00 O ATOM 40 CB LEU A 3 -7.315 -2.036 -9.161 1.00 0.00 C ATOM 41 CG LEU A 3 -6.909 -1.946 -10.667 1.00 0.00 C ATOM 42 CD1 LEU A 3 -6.479 -0.505 -11.016 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.831 -2.942 -11.143 1.00 0.00 C ATOM 0 H LEU A 3 -8.863 -3.856 -9.994 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.538 -3.908 -8.332 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.254 -1.492 -9.053 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.562 -1.487 -8.596 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.811 -2.235 -11.207 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.198 -0.454 -12.068 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.308 0.178 -10.828 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.627 -0.220 -10.399 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.633 -2.784 -12.203 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.914 -2.785 -10.575 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.184 -3.962 -10.988 1.00 0.00 H new ATOM 55 N GLU A 4 -7.240 -3.167 -5.990 1.00 0.00 N ATOM 56 CA GLU A 4 -7.658 -2.902 -4.582 1.00 0.00 C ATOM 57 C GLU A 4 -6.529 -2.100 -3.871 1.00 0.00 C ATOM 58 O GLU A 4 -6.664 -0.879 -3.745 1.00 0.00 O ATOM 59 CB GLU A 4 -8.131 -4.210 -3.878 1.00 0.00 C ATOM 60 CG GLU A 4 -8.845 -4.028 -2.520 1.00 0.00 C ATOM 61 CD GLU A 4 -10.189 -3.294 -2.609 1.00 0.00 C ATOM 62 OE1 GLU A 4 -11.173 -3.887 -3.105 1.00 0.00 O ATOM 63 OE2 GLU A 4 -10.265 -2.119 -2.188 1.00 0.00 O ATOM 0 H GLU A 4 -6.242 -3.350 -6.095 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.544 -2.269 -4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.805 -4.739 -4.552 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.263 -4.852 -3.727 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.009 -5.009 -2.074 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.187 -3.478 -1.847 1.00 0.00 H new ATOM 70 N LEU A 5 -5.399 -2.741 -3.487 1.00 0.00 N ATOM 71 CA LEU A 5 -4.115 -2.019 -3.254 1.00 0.00 C ATOM 72 C LEU A 5 -3.515 -1.665 -4.650 1.00 0.00 C ATOM 73 O LEU A 5 -3.128 -2.572 -5.397 1.00 0.00 O ATOM 74 CB LEU A 5 -3.063 -2.861 -2.463 1.00 0.00 C ATOM 75 CG LEU A 5 -3.222 -3.035 -0.925 1.00 0.00 C ATOM 76 CD1 LEU A 5 -4.304 -4.058 -0.535 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.879 -3.457 -0.287 1.00 0.00 C ATOM 0 H LEU A 5 -5.345 -3.748 -3.332 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.333 -1.138 -2.651 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.043 -3.857 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.085 -2.414 -2.642 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.538 -2.063 -0.546 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.362 -4.130 0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.268 -3.736 -0.929 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.049 -5.033 -0.950 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.008 -3.574 0.789 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.553 -4.403 -0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.128 -2.692 -0.481 1.00 0.00 H new ATOM 89 N ASP A 6 -3.441 -0.361 -4.992 1.00 0.00 N ATOM 90 CA ASP A 6 -2.789 0.090 -6.257 1.00 0.00 C ATOM 91 C ASP A 6 -1.805 1.284 -6.151 1.00 0.00 C ATOM 92 O ASP A 6 -0.848 1.279 -6.933 1.00 0.00 O ATOM 93 CB ASP A 6 -3.792 0.270 -7.436 1.00 0.00 C ATOM 94 CG ASP A 6 -3.533 -0.742 -8.559 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.011 -1.890 -8.448 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.820 -0.405 -9.530 1.00 0.00 O ATOM 0 H ASP A 6 -3.818 0.396 -4.422 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.142 -0.756 -6.488 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.811 0.153 -7.068 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.711 1.282 -7.832 1.00 0.00 H new ATOM 101 N LYS A 7 -1.959 2.269 -5.231 1.00 0.00 N ATOM 102 CA LYS A 7 -0.822 3.190 -4.887 1.00 0.00 C ATOM 103 C LYS A 7 0.111 2.532 -3.827 1.00 0.00 C ATOM 104 O LYS A 7 0.023 1.310 -3.689 1.00 0.00 O ATOM 105 CB LYS A 7 -1.321 4.659 -4.737 1.00 0.00 C ATOM 106 CG LYS A 7 -1.146 5.496 -6.039 1.00 0.00 C ATOM 107 CD LYS A 7 -1.793 4.902 -7.320 1.00 0.00 C ATOM 108 CE LYS A 7 -1.204 5.408 -8.646 1.00 0.00 C ATOM 109 NZ LYS A 7 -1.693 4.590 -9.774 1.00 0.00 N ATOM 0 H LYS A 7 -2.825 2.451 -4.723 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.111 3.328 -5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.374 4.652 -4.454 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.776 5.141 -3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.566 6.487 -5.870 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.080 5.629 -6.222 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.694 3.817 -7.288 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.860 5.126 -7.306 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.480 6.451 -8.799 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.115 5.369 -8.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.286 4.945 -10.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.408 3.600 -9.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.730 4.648 -9.821 1.00 0.00 H new ATOM 123 N TRP A 8 1.156 3.204 -3.271 1.00 0.00 N ATOM 124 CA TRP A 8 2.512 2.564 -3.226 1.00 0.00 C ATOM 125 C TRP A 8 2.649 1.371 -2.222 1.00 0.00 C ATOM 126 O TRP A 8 2.948 1.509 -1.032 1.00 0.00 O ATOM 127 CB TRP A 8 3.729 3.545 -3.226 1.00 0.00 C ATOM 128 CG TRP A 8 4.897 3.026 -4.102 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.779 2.725 -5.485 1.00 0.00 C ATOM 130 CD2 TRP A 8 6.191 2.649 -3.767 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.935 2.128 -6.004 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.805 2.110 -4.930 1.00 0.00 C ATOM 133 CE3 TRP A 8 6.918 2.741 -2.552 1.00 0.00 C ATOM 134 CZ2 TRP A 8 8.148 1.680 -4.897 1.00 0.00 C ATOM 135 CZ3 TRP A 8 8.255 2.325 -2.551 1.00 0.00 C ATOM 136 CH2 TRP A 8 8.858 1.823 -3.705 1.00 0.00 C ATOM 0 H TRP A 8 1.101 4.139 -2.866 1.00 0.00 H new ATOM 0 HA TRP A 8 2.573 2.095 -4.208 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.408 4.520 -3.592 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.079 3.688 -2.204 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.896 2.933 -6.071 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.097 1.787 -6.952 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.454 3.121 -1.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.614 1.251 -5.772 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.831 2.394 -1.640 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.899 1.538 -3.674 1.00 0.00 H new ATOM 147 N ALA A 9 2.374 0.202 -2.818 1.00 0.00 N ATOM 148 CA ALA A 9 2.145 -1.091 -2.148 1.00 0.00 C ATOM 149 C ALA A 9 3.047 -2.162 -2.825 1.00 0.00 C ATOM 150 O ALA A 9 2.577 -3.170 -3.364 1.00 0.00 O ATOM 151 CB ALA A 9 0.639 -1.396 -2.328 1.00 0.00 C ATOM 0 H ALA A 9 2.301 0.126 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 9 2.396 -1.082 -1.087 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.401 -2.347 -1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.050 -0.602 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.404 -1.454 -3.391 1.00 0.00 H new ATOM 157 N SER A 10 4.368 -1.919 -2.771 1.00 0.00 N ATOM 158 CA SER A 10 5.400 -2.860 -3.248 1.00 0.00 C ATOM 159 C SER A 10 6.238 -3.266 -1.985 1.00 0.00 C ATOM 160 O SER A 10 5.747 -3.345 -0.851 1.00 0.00 O ATOM 161 CB SER A 10 6.130 -2.115 -4.412 1.00 0.00 C ATOM 162 OG SER A 10 7.039 -2.981 -5.083 1.00 0.00 O ATOM 0 H SER A 10 4.755 -1.055 -2.391 1.00 0.00 H new ATOM 0 HA SER A 10 5.066 -3.807 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.395 -1.733 -5.121 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.668 -1.254 -4.016 1.00 0.00 H new ATOM 0 HG SER A 10 7.482 -2.492 -5.808 1.00 0.00 H new ATOM 168 N LEU A 11 7.538 -3.486 -2.192 1.00 0.00 N ATOM 169 CA LEU A 11 8.598 -3.159 -1.215 1.00 0.00 C ATOM 170 C LEU A 11 9.118 -4.338 -0.361 1.00 0.00 C ATOM 171 O LEU A 11 9.681 -5.254 -0.968 1.00 0.00 O ATOM 172 CB LEU A 11 8.586 -1.692 -0.653 1.00 0.00 C ATOM 173 CG LEU A 11 9.881 -0.852 -0.858 1.00 0.00 C ATOM 174 CD1 LEU A 11 11.001 -1.252 0.118 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.406 -0.860 -2.315 1.00 0.00 C ATOM 0 H LEU A 11 7.897 -3.901 -3.052 1.00 0.00 H new ATOM 0 HA LEU A 11 9.510 -3.041 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.757 -1.157 -1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.377 -1.739 0.416 1.00 0.00 H new ATOM 0 HG LEU A 11 9.581 0.172 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.882 -0.637 -0.067 1.00 0.00 H new ATOM 0 HD12 LEU A 11 10.662 -1.101 1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.255 -2.302 -0.030 1.00 0.00 H new ATOM 0 HD21 LEU A 11 11.310 -0.254 -2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.633 -1.883 -2.614 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.645 -0.449 -2.978 1.00 0.00 H new ATOM 187 N TRP A 12 9.039 -4.330 0.990 1.00 0.00 N ATOM 188 CA TRP A 12 9.831 -5.289 1.820 1.00 0.00 C ATOM 189 C TRP A 12 9.161 -6.701 1.799 1.00 0.00 C ATOM 190 O TRP A 12 8.222 -6.978 2.551 1.00 0.00 O ATOM 191 CB TRP A 12 10.095 -4.711 3.242 1.00 0.00 C ATOM 192 CG TRP A 12 11.184 -5.440 4.055 1.00 0.00 C ATOM 193 CD1 TRP A 12 11.023 -6.680 4.715 1.00 0.00 C ATOM 194 CD2 TRP A 12 12.481 -5.033 4.356 1.00 0.00 C ATOM 195 NE1 TRP A 12 12.184 -7.065 5.408 1.00 0.00 N ATOM 196 CE2 TRP A 12 13.071 -6.028 5.181 1.00 0.00 C ATOM 197 CE3 TRP A 12 13.209 -3.861 4.020 1.00 0.00 C ATOM 198 CZ2 TRP A 12 14.383 -5.849 5.683 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.501 -3.710 4.526 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.079 -4.689 5.347 1.00 0.00 C ATOM 0 H TRP A 12 8.452 -3.690 1.525 1.00 0.00 H new ATOM 0 HA TRP A 12 10.822 -5.426 1.387 1.00 0.00 H new ATOM 0 HB2 TRP A 12 10.378 -3.663 3.144 1.00 0.00 H new ATOM 0 HB3 TRP A 12 9.163 -4.738 3.807 1.00 0.00 H new ATOM 0 HD1 TRP A 12 10.114 -7.263 4.690 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.337 -7.914 5.953 1.00 0.00 H new ATOM 0 HE3 TRP A 12 12.772 -3.103 3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 14.836 -6.598 6.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 15.066 -2.823 4.281 1.00 0.00 H new ATOM 0 HH2 TRP A 12 16.080 -4.542 5.725 1.00 0.00 H new ATOM 211 N ASN A 13 9.654 -7.553 0.882 1.00 0.00 N ATOM 212 CA ASN A 13 9.039 -8.862 0.552 1.00 0.00 C ATOM 213 C ASN A 13 10.138 -9.803 0.007 1.00 0.00 C ATOM 214 O ASN A 13 10.822 -9.461 -0.988 1.00 0.00 O ATOM 215 CB ASN A 13 7.791 -8.763 -0.380 1.00 0.00 C ATOM 216 CG ASN A 13 7.937 -8.111 -1.778 1.00 0.00 C ATOM 217 OD1 ASN A 13 7.598 -6.944 -1.970 1.00 0.00 O ATOM 218 ND2 ASN A 13 8.172 -8.904 -2.814 1.00 0.00 N ATOM 219 OXT ASN A 13 10.289 -10.920 0.551 1.00 0.00 O ATOM 0 H ASN A 13 10.497 -7.356 0.342 1.00 0.00 H new ATOM 0 HA ASN A 13 8.629 -9.287 1.468 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.412 -9.774 -0.528 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.022 -8.211 0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.071 -8.546 -3.764 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.453 -9.872 -2.661 1.00 0.00 H new TER 226 ASN A 13