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 -6.620 5.295 -16.243 1.00 0.00 N ATOM 2 CA GLU A 1 -7.826 4.577 -15.773 1.00 0.00 C ATOM 3 C GLU A 1 -7.880 4.706 -14.229 1.00 0.00 C ATOM 4 O GLU A 1 -7.342 3.850 -13.516 1.00 0.00 O ATOM 5 CB GLU A 1 -7.781 3.118 -16.297 1.00 0.00 C ATOM 6 CG GLU A 1 -9.029 2.272 -15.959 1.00 0.00 C ATOM 7 CD GLU A 1 -8.948 0.856 -16.534 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.401 -0.041 -15.853 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.427 0.636 -17.667 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.556 5.226 -17.279 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.682 6.296 -15.966 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.773 4.869 -15.815 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.751 5.003 -16.162 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.655 3.139 -17.380 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.901 2.625 -15.883 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.144 2.215 -14.877 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.918 2.769 -16.348 1.00 0.00 H new ATOM 17 N LEU A 2 -8.510 5.790 -13.732 1.00 0.00 N ATOM 18 CA LEU A 2 -8.538 6.165 -12.283 1.00 0.00 C ATOM 19 C LEU A 2 -7.119 6.473 -11.701 1.00 0.00 C ATOM 20 O LEU A 2 -6.268 5.568 -11.625 1.00 0.00 O ATOM 21 CB LEU A 2 -9.333 5.107 -11.435 1.00 0.00 C ATOM 22 CG LEU A 2 -9.746 5.472 -9.975 1.00 0.00 C ATOM 23 CD1 LEU A 2 -10.947 6.437 -9.908 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.064 4.207 -9.150 1.00 0.00 C ATOM 0 H LEU A 2 -9.023 6.444 -14.323 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.082 7.107 -12.210 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.242 4.860 -11.983 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.731 4.199 -11.391 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.884 5.984 -9.547 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.184 6.651 -8.866 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.697 7.365 -10.421 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.810 5.977 -10.389 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.348 4.495 -8.138 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.886 3.665 -9.618 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.183 3.567 -9.111 1.00 0.00 H new ATOM 36 N LEU A 3 -6.865 7.696 -11.187 1.00 0.00 N ATOM 37 CA LEU A 3 -5.733 8.049 -10.312 1.00 0.00 C ATOM 38 C LEU A 3 -5.494 7.095 -9.133 1.00 0.00 C ATOM 39 O LEU A 3 -6.415 6.388 -8.701 1.00 0.00 O ATOM 40 CB LEU A 3 -5.933 9.556 -9.932 1.00 0.00 C ATOM 41 CG LEU A 3 -7.133 10.157 -9.071 1.00 0.00 C ATOM 42 CD1 LEU A 3 -8.225 9.189 -8.564 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.495 10.825 -7.816 1.00 0.00 C ATOM 0 H LEU A 3 -7.469 8.495 -11.380 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.790 7.921 -10.843 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.022 9.851 -9.412 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.950 10.098 -10.878 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.659 10.821 -9.757 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.970 9.746 -7.996 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.705 8.704 -9.414 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.772 8.432 -7.924 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.280 11.253 -7.193 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.946 10.076 -7.245 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.812 11.614 -8.131 1.00 0.00 H new ATOM 55 N GLU A 4 -4.219 7.023 -8.687 1.00 0.00 N ATOM 56 CA GLU A 4 -3.751 6.115 -7.594 1.00 0.00 C ATOM 57 C GLU A 4 -3.892 4.559 -7.915 1.00 0.00 C ATOM 58 O GLU A 4 -2.830 3.932 -8.020 1.00 0.00 O ATOM 59 CB GLU A 4 -4.320 6.594 -6.224 1.00 0.00 C ATOM 60 CG GLU A 4 -5.668 6.070 -5.674 1.00 0.00 C ATOM 61 CD GLU A 4 -6.165 6.673 -4.357 1.00 0.00 C ATOM 62 OE1 GLU A 4 -5.630 7.699 -3.884 1.00 0.00 O ATOM 63 OE2 GLU A 4 -7.126 6.107 -3.788 1.00 0.00 O ATOM 0 H GLU A 4 -3.471 7.597 -9.075 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.667 6.202 -7.519 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.564 6.369 -5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.402 7.680 -6.279 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.432 6.239 -6.433 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.583 4.991 -5.542 1.00 0.00 H new ATOM 70 N LEU A 5 -5.107 3.897 -8.012 1.00 0.00 N ATOM 71 CA LEU A 5 -5.263 2.422 -7.938 1.00 0.00 C ATOM 72 C LEU A 5 -4.539 1.726 -6.759 1.00 0.00 C ATOM 73 O LEU A 5 -4.895 1.870 -5.587 1.00 0.00 O ATOM 74 CB LEU A 5 -5.367 1.796 -9.364 1.00 0.00 C ATOM 75 CG LEU A 5 -6.278 0.554 -9.546 1.00 0.00 C ATOM 76 CD1 LEU A 5 -7.778 0.921 -9.480 1.00 0.00 C ATOM 77 CD2 LEU A 5 -5.990 -0.162 -10.884 1.00 0.00 C ATOM 0 H LEU A 5 -5.991 4.388 -8.143 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.242 2.146 -7.547 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.718 2.571 -10.045 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.361 1.523 -9.684 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.048 -0.118 -8.720 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.379 0.021 -9.612 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.001 1.367 -8.511 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.013 1.634 -10.270 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.645 -1.028 -10.981 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.171 0.525 -11.711 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.950 -0.489 -10.905 1.00 0.00 H new ATOM 89 N ASP A 6 -3.555 0.945 -7.153 1.00 0.00 N ATOM 90 CA ASP A 6 -2.709 0.130 -6.211 1.00 0.00 C ATOM 91 C ASP A 6 -1.643 0.836 -5.285 1.00 0.00 C ATOM 92 O ASP A 6 -1.228 0.300 -4.254 1.00 0.00 O ATOM 93 CB ASP A 6 -2.202 -1.107 -6.999 1.00 0.00 C ATOM 94 CG ASP A 6 -1.617 -2.250 -6.155 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.399 -3.041 -5.586 1.00 0.00 O ATOM 96 OD2 ASP A 6 -0.376 -2.354 -6.051 1.00 0.00 O ATOM 0 H ASP A 6 -3.293 0.835 -8.133 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.368 -0.157 -5.392 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.030 -1.503 -7.587 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.440 -0.776 -7.705 1.00 0.00 H new ATOM 101 N LYS A 7 -1.338 2.052 -5.698 1.00 0.00 N ATOM 102 CA LYS A 7 -0.809 3.182 -4.881 1.00 0.00 C ATOM 103 C LYS A 7 -0.010 2.954 -3.585 1.00 0.00 C ATOM 104 O LYS A 7 -0.357 3.295 -2.452 1.00 0.00 O ATOM 105 CB LYS A 7 -1.826 4.285 -4.669 1.00 0.00 C ATOM 106 CG LYS A 7 -3.157 3.901 -3.998 1.00 0.00 C ATOM 107 CD LYS A 7 -3.531 4.763 -2.775 1.00 0.00 C ATOM 108 CE LYS A 7 -4.728 4.165 -2.032 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.030 4.906 -0.797 1.00 0.00 N ATOM 0 H LYS A 7 -1.453 2.317 -6.676 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.009 3.463 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.358 5.064 -4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.053 4.725 -5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.956 3.975 -4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.105 2.857 -3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.678 4.834 -2.101 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.768 5.777 -3.098 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.602 4.173 -2.684 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.521 3.123 -1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.847 4.471 -0.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.205 4.877 -0.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.252 5.895 -1.031 1.00 0.00 H new ATOM 123 N TRP A 8 1.116 2.480 -4.013 1.00 0.00 N ATOM 124 CA TRP A 8 2.420 2.533 -3.277 1.00 0.00 C ATOM 125 C TRP A 8 2.410 2.019 -1.790 1.00 0.00 C ATOM 126 O TRP A 8 1.385 2.005 -1.112 1.00 0.00 O ATOM 127 CB TRP A 8 3.175 3.884 -3.575 1.00 0.00 C ATOM 128 CG TRP A 8 4.389 4.302 -2.776 1.00 0.00 C ATOM 129 CD1 TRP A 8 5.608 4.547 -3.371 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.482 4.863 -1.501 1.00 0.00 C ATOM 131 NE1 TRP A 8 6.549 5.089 -2.504 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.819 5.298 -1.342 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.501 5.202 -0.526 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.207 6.012 -0.189 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.915 5.882 0.624 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.246 6.267 0.793 1.00 0.00 C ATOM 0 H TRP A 8 1.197 2.018 -4.919 1.00 0.00 H new ATOM 0 HA TRP A 8 3.050 1.749 -3.697 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.479 3.853 -4.621 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.442 4.685 -3.480 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.812 4.338 -4.411 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.535 5.285 -2.679 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.463 4.941 -0.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.224 6.354 -0.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.193 6.113 1.394 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.539 6.772 1.701 1.00 0.00 H new ATOM 147 N ALA A 9 3.555 1.526 -1.309 1.00 0.00 N ATOM 148 CA ALA A 9 3.545 0.606 -0.150 1.00 0.00 C ATOM 149 C ALA A 9 4.838 0.710 0.713 1.00 0.00 C ATOM 150 O ALA A 9 5.792 -0.057 0.511 1.00 0.00 O ATOM 151 CB ALA A 9 3.603 -0.912 -0.954 1.00 0.00 C ATOM 0 H ALA A 9 4.480 1.736 -1.685 1.00 0.00 H new ATOM 0 HA ALA A 9 2.707 0.794 0.521 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.602 -1.715 -0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.733 -1.014 -1.602 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.511 -0.972 -1.554 1.00 0.00 H new ATOM 157 N SER A 10 4.849 1.626 1.716 1.00 0.00 N ATOM 158 CA SER A 10 5.882 1.727 2.793 1.00 0.00 C ATOM 159 C SER A 10 7.352 1.712 2.243 1.00 0.00 C ATOM 160 O SER A 10 7.979 0.666 2.092 1.00 0.00 O ATOM 161 CB SER A 10 5.545 0.804 3.998 1.00 0.00 C ATOM 162 OG SER A 10 6.667 0.583 4.840 1.00 0.00 O ATOM 0 H SER A 10 4.122 2.336 1.805 1.00 0.00 H new ATOM 0 HA SER A 10 5.839 2.724 3.232 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.739 1.251 4.580 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.178 -0.153 3.628 1.00 0.00 H new ATOM 0 HG SER A 10 6.408 -0.001 5.584 1.00 0.00 H new ATOM 168 N LEU A 11 7.795 2.913 1.843 1.00 0.00 N ATOM 169 CA LEU A 11 8.616 3.178 0.632 1.00 0.00 C ATOM 170 C LEU A 11 8.999 2.003 -0.338 1.00 0.00 C ATOM 171 O LEU A 11 8.126 1.451 -1.013 1.00 0.00 O ATOM 172 CB LEU A 11 9.650 4.346 0.808 1.00 0.00 C ATOM 173 CG LEU A 11 9.844 5.194 2.103 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.652 6.086 2.495 1.00 0.00 C ATOM 175 CD2 LEU A 11 10.357 4.355 3.299 1.00 0.00 C ATOM 0 H LEU A 11 7.589 3.764 2.367 1.00 0.00 H new ATOM 0 HA LEU A 11 7.855 3.574 -0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 11 10.626 3.915 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.429 5.061 0.015 1.00 0.00 H new ATOM 0 HG LEU A 11 10.631 5.896 1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.891 6.632 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.448 6.794 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.772 5.465 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.473 4.998 4.171 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.640 3.565 3.523 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.319 3.911 3.045 1.00 0.00 H new ATOM 187 N TRP A 12 10.307 1.738 -0.489 1.00 0.00 N ATOM 188 CA TRP A 12 10.917 1.443 -1.807 1.00 0.00 C ATOM 189 C TRP A 12 12.427 1.184 -1.504 1.00 0.00 C ATOM 190 O TRP A 12 13.111 2.032 -0.909 1.00 0.00 O ATOM 191 CB TRP A 12 10.621 2.635 -2.796 1.00 0.00 C ATOM 192 CG TRP A 12 11.626 3.057 -3.875 1.00 0.00 C ATOM 193 CD1 TRP A 12 12.778 3.844 -3.609 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.565 2.946 -5.260 1.00 0.00 C ATOM 195 NE1 TRP A 12 13.481 4.143 -4.786 1.00 0.00 N ATOM 196 CE2 TRP A 12 12.708 3.590 -5.789 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.582 2.410 -6.138 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.902 3.663 -7.193 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.796 2.485 -7.516 1.00 0.00 C ATOM 200 CH2 TRP A 12 11.940 3.095 -8.033 1.00 0.00 C ATOM 0 H TRP A 12 10.970 1.721 0.286 1.00 0.00 H new ATOM 0 HA TRP A 12 10.509 0.568 -2.313 1.00 0.00 H new ATOM 0 HB2 TRP A 12 9.689 2.396 -3.309 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.430 3.515 -2.182 1.00 0.00 H new ATOM 0 HD1 TRP A 12 13.076 4.171 -2.624 1.00 0.00 H new ATOM 0 HE1 TRP A 12 14.360 4.652 -4.880 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.686 1.953 -5.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 13.775 4.148 -7.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 10.066 2.065 -8.192 1.00 0.00 H new ATOM 0 HH2 TRP A 12 12.085 3.129 -9.103 1.00 0.00 H new ATOM 211 N ASN A 13 12.940 0.021 -1.940 1.00 0.00 N ATOM 212 CA ASN A 13 14.350 -0.390 -1.704 1.00 0.00 C ATOM 213 C ASN A 13 14.901 -0.932 -3.043 1.00 0.00 C ATOM 214 O ASN A 13 15.697 -0.220 -3.690 1.00 0.00 O ATOM 215 CB ASN A 13 14.473 -1.433 -0.558 1.00 0.00 C ATOM 216 CG ASN A 13 14.168 -0.893 0.856 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.015 -0.837 1.283 1.00 0.00 O ATOM 218 ND2 ASN A 13 15.176 -0.443 1.587 1.00 0.00 N ATOM 219 OXT ASN A 13 14.505 -2.039 -3.473 1.00 0.00 O ATOM 0 H ASN A 13 12.397 -0.665 -2.465 1.00 0.00 H new ATOM 0 HA ASN A 13 14.939 0.466 -1.374 1.00 0.00 H new ATOM 0 HB2 ASN A 13 13.796 -2.261 -0.767 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.485 -1.839 -0.564 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.999 -0.047 2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.129 -0.493 1.227 1.00 0.00 H new TER 226 ASN A 13