USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.028) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0747 USER MOD Single : A 13 ASN : amide:sc= -0.146 K(o=-0.15,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.112 9.459 4.290 1.00 0.00 N ATOM 2 CA GLU A 1 3.500 8.104 4.276 1.00 0.00 C ATOM 3 C GLU A 1 3.880 7.341 3.011 1.00 0.00 C ATOM 4 O GLU A 1 3.164 7.380 2.011 1.00 0.00 O ATOM 5 CB GLU A 1 1.980 8.256 4.364 1.00 0.00 C ATOM 6 CG GLU A 1 1.311 7.194 5.222 1.00 0.00 C ATOM 7 CD GLU A 1 0.231 7.764 6.119 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.435 8.868 6.666 1.00 0.00 O ATOM 9 OE2 GLU A 1 -0.819 7.106 6.276 1.00 0.00 O ATOM 0 H1 GLU A 1 3.837 9.955 5.162 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.148 9.373 4.253 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.780 9.998 3.465 1.00 0.00 H new ATOM 0 HA GLU A 1 3.872 7.534 5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.744 9.240 4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.560 8.216 3.359 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.876 6.431 4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.065 6.700 5.836 1.00 0.00 H new ATOM 18 N LEU A 2 5.013 6.647 3.064 1.00 0.00 N ATOM 19 CA LEU A 2 5.490 5.874 1.923 1.00 0.00 C ATOM 20 C LEU A 2 6.099 4.551 2.379 1.00 0.00 C ATOM 21 O LEU A 2 7.173 4.160 1.922 1.00 0.00 O ATOM 22 CB LEU A 2 6.521 6.680 1.131 1.00 0.00 C ATOM 23 CG LEU A 2 6.499 6.450 -0.384 1.00 0.00 C ATOM 24 CD1 LEU A 2 6.238 7.754 -1.121 1.00 0.00 C ATOM 25 CD2 LEU A 2 7.807 5.826 -0.849 1.00 0.00 C ATOM 0 H LEU A 2 5.617 6.604 3.885 1.00 0.00 H new ATOM 0 HA LEU A 2 4.638 5.657 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.358 7.740 1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.515 6.437 1.506 1.00 0.00 H new ATOM 0 HG LEU A 2 5.688 5.759 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.226 7.569 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.275 8.160 -0.812 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.026 8.469 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.773 5.670 -1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.635 6.492 -0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.952 4.869 -0.348 1.00 0.00 H new ATOM 37 N LEU A 3 5.406 3.867 3.283 1.00 0.00 N ATOM 38 CA LEU A 3 5.879 2.588 3.802 1.00 0.00 C ATOM 39 C LEU A 3 6.049 1.573 2.675 1.00 0.00 C ATOM 40 O LEU A 3 5.683 1.835 1.529 1.00 0.00 O ATOM 41 CB LEU A 3 4.905 2.050 4.853 1.00 0.00 C ATOM 42 CG LEU A 3 5.389 2.160 6.299 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.776 3.595 6.624 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.318 1.664 7.259 1.00 0.00 C ATOM 0 H LEU A 3 4.515 4.176 3.672 1.00 0.00 H new ATOM 0 HA LEU A 3 6.851 2.748 4.268 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.961 2.587 4.760 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.699 1.002 4.633 1.00 0.00 H new ATOM 0 HG LEU A 3 6.272 1.532 6.416 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.118 3.654 7.657 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.577 3.916 5.958 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.911 4.244 6.490 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.680 1.750 8.284 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.417 2.266 7.141 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.089 0.621 7.041 1.00 0.00 H new ATOM 56 N GLU A 4 6.609 0.415 3.009 1.00 0.00 N ATOM 57 CA GLU A 4 6.830 -0.639 2.026 1.00 0.00 C ATOM 58 C GLU A 4 5.597 -1.527 1.889 1.00 0.00 C ATOM 59 O GLU A 4 5.334 -2.079 0.821 1.00 0.00 O ATOM 60 CB GLU A 4 8.041 -1.487 2.419 1.00 0.00 C ATOM 61 CG GLU A 4 8.513 -2.420 1.317 1.00 0.00 C ATOM 62 CD GLU A 4 9.695 -1.863 0.548 1.00 0.00 C ATOM 63 OE1 GLU A 4 9.470 -1.136 -0.442 1.00 0.00 O ATOM 64 OE2 GLU A 4 10.846 -2.154 0.936 1.00 0.00 O ATOM 0 H GLU A 4 6.918 0.183 3.953 1.00 0.00 H new ATOM 0 HA GLU A 4 7.022 -0.166 1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.861 -0.826 2.700 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.790 -2.077 3.301 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.788 -3.381 1.752 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.690 -2.606 0.627 1.00 0.00 H new ATOM 71 N LEU A 5 4.844 -1.662 2.977 1.00 0.00 N ATOM 72 CA LEU A 5 3.640 -2.485 2.974 1.00 0.00 C ATOM 73 C LEU A 5 2.419 -1.692 2.510 1.00 0.00 C ATOM 74 O LEU A 5 1.292 -2.183 2.573 1.00 0.00 O ATOM 75 CB LEU A 5 3.391 -3.062 4.366 1.00 0.00 C ATOM 76 CG LEU A 5 2.961 -2.031 5.403 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.677 -2.462 6.095 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.068 -1.795 6.420 1.00 0.00 C ATOM 0 H LEU A 5 5.046 -1.213 3.870 1.00 0.00 H new ATOM 0 HA LEU A 5 3.798 -3.301 2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.623 -3.832 4.296 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.301 -3.551 4.712 1.00 0.00 H new ATOM 0 HG LEU A 5 2.768 -1.091 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.390 -1.710 6.831 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.883 -2.568 5.356 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.836 -3.417 6.595 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.739 -1.056 7.150 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.300 -2.730 6.929 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.959 -1.430 5.910 1.00 0.00 H new ATOM 90 N ASP A 6 2.645 -0.468 2.044 1.00 0.00 N ATOM 91 CA ASP A 6 1.558 0.382 1.571 1.00 0.00 C ATOM 92 C ASP A 6 1.256 0.126 0.098 1.00 0.00 C ATOM 93 O ASP A 6 0.206 0.521 -0.408 1.00 0.00 O ATOM 94 CB ASP A 6 1.901 1.856 1.787 1.00 0.00 C ATOM 95 CG ASP A 6 1.985 2.222 3.255 1.00 0.00 C ATOM 96 OD1 ASP A 6 2.232 1.317 4.080 1.00 0.00 O ATOM 97 OD2 ASP A 6 1.802 3.414 3.582 1.00 0.00 O ATOM 0 H ASP A 6 3.570 -0.043 1.984 1.00 0.00 H new ATOM 0 HA ASP A 6 0.667 0.135 2.149 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.853 2.079 1.305 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.146 2.476 1.304 1.00 0.00 H new ATOM 102 N LYS A 7 2.182 -0.534 -0.586 1.00 0.00 N ATOM 103 CA LYS A 7 2.017 -0.840 -2.000 1.00 0.00 C ATOM 104 C LYS A 7 0.856 -1.799 -2.224 1.00 0.00 C ATOM 105 O LYS A 7 0.271 -1.845 -3.307 1.00 0.00 O ATOM 106 CB LYS A 7 3.305 -1.437 -2.563 1.00 0.00 C ATOM 107 CG LYS A 7 3.570 -1.041 -4.003 1.00 0.00 C ATOM 108 CD LYS A 7 4.945 -0.412 -4.169 1.00 0.00 C ATOM 109 CE LYS A 7 5.376 -0.392 -5.627 1.00 0.00 C ATOM 110 NZ LYS A 7 4.441 0.401 -6.473 1.00 0.00 N ATOM 0 H LYS A 7 3.057 -0.868 -0.182 1.00 0.00 H new ATOM 0 HA LYS A 7 1.794 0.090 -2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.145 -1.119 -1.945 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.253 -2.524 -2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.492 -1.920 -4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.806 -0.338 -4.334 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.930 0.606 -3.779 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.674 -0.969 -3.580 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.379 0.028 -5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.429 -1.413 -6.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.823 0.475 -7.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.515 -0.071 -6.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.331 1.354 -6.070 1.00 0.00 H new ATOM 124 N TRP A 8 0.530 -2.557 -1.192 1.00 0.00 N ATOM 125 CA TRP A 8 -0.563 -3.521 -1.259 1.00 0.00 C ATOM 126 C TRP A 8 -1.917 -2.831 -1.112 1.00 0.00 C ATOM 127 O TRP A 8 -2.963 -3.442 -1.333 1.00 0.00 O ATOM 128 CB TRP A 8 -0.398 -4.585 -0.173 1.00 0.00 C ATOM 129 CG TRP A 8 -1.451 -5.649 -0.215 1.00 0.00 C ATOM 130 CD1 TRP A 8 -1.419 -6.806 -0.939 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.694 -5.654 0.496 1.00 0.00 C ATOM 132 NE1 TRP A 8 -2.566 -7.531 -0.720 1.00 0.00 N ATOM 133 CE2 TRP A 8 -3.365 -6.844 0.157 1.00 0.00 C ATOM 134 CE3 TRP A 8 -3.305 -4.768 1.388 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -4.614 -7.170 0.678 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -4.545 -5.092 1.905 1.00 0.00 C ATOM 137 CH2 TRP A 8 -5.188 -6.284 1.549 1.00 0.00 C ATOM 0 H TRP A 8 1.007 -2.526 -0.291 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.529 -4.000 -2.238 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.582 -5.050 -0.277 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.419 -4.102 0.804 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.611 -7.107 -1.589 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -2.787 -8.433 -1.141 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.817 -3.846 1.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.112 -8.089 0.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.026 -4.415 2.595 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -6.157 -6.509 1.970 1.00 0.00 H new ATOM 148 N ALA A 9 -1.892 -1.556 -0.738 1.00 0.00 N ATOM 149 CA ALA A 9 -3.116 -0.785 -0.562 1.00 0.00 C ATOM 150 C ALA A 9 -3.565 -0.150 -1.875 1.00 0.00 C ATOM 151 O ALA A 9 -4.742 0.167 -2.051 1.00 0.00 O ATOM 152 CB ALA A 9 -2.912 0.285 0.499 1.00 0.00 C ATOM 0 H ALA A 9 -1.036 -1.035 -0.551 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.901 -1.467 -0.235 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.833 0.855 0.622 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.648 -0.187 1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.109 0.955 0.191 1.00 0.00 H new ATOM 158 N SER A 10 -2.622 0.038 -2.795 1.00 0.00 N ATOM 159 CA SER A 10 -2.925 0.640 -4.089 1.00 0.00 C ATOM 160 C SER A 10 -3.379 -0.408 -5.106 1.00 0.00 C ATOM 161 O SER A 10 -3.521 -0.108 -6.291 1.00 0.00 O ATOM 162 CB SER A 10 -1.701 1.385 -4.623 1.00 0.00 C ATOM 163 OG SER A 10 -0.500 0.790 -4.163 1.00 0.00 O ATOM 0 H SER A 10 -1.643 -0.218 -2.668 1.00 0.00 H new ATOM 0 HA SER A 10 -3.744 1.344 -3.942 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.717 1.383 -5.713 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.739 2.427 -4.306 1.00 0.00 H new ATOM 0 HG SER A 10 0.267 1.284 -4.520 1.00 0.00 H new ATOM 169 N LEU A 11 -3.608 -1.635 -4.644 1.00 0.00 N ATOM 170 CA LEU A 11 -4.046 -2.711 -5.528 1.00 0.00 C ATOM 171 C LEU A 11 -5.564 -2.711 -5.691 1.00 0.00 C ATOM 172 O LEU A 11 -6.113 -3.488 -6.473 1.00 0.00 O ATOM 173 CB LEU A 11 -3.581 -4.066 -4.992 1.00 0.00 C ATOM 174 CG LEU A 11 -2.201 -4.065 -4.333 1.00 0.00 C ATOM 175 CD1 LEU A 11 -1.896 -5.427 -3.730 1.00 0.00 C ATOM 176 CD2 LEU A 11 -1.130 -3.675 -5.341 1.00 0.00 C ATOM 0 H LEU A 11 -3.498 -1.908 -3.667 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.597 -2.540 -6.506 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.312 -4.423 -4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.573 -4.781 -5.815 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.203 -3.328 -3.530 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.910 -5.407 -3.266 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.647 -5.668 -2.977 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.912 -6.184 -4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.154 -3.679 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.128 -4.389 -6.165 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.339 -2.677 -5.726 1.00 0.00 H new ATOM 188 N TRP A 12 -6.238 -1.838 -4.951 1.00 0.00 N ATOM 189 CA TRP A 12 -7.692 -1.740 -5.015 1.00 0.00 C ATOM 190 C TRP A 12 -8.141 -0.340 -5.440 1.00 0.00 C ATOM 191 O TRP A 12 -9.328 -0.104 -5.660 1.00 0.00 O ATOM 192 CB TRP A 12 -8.306 -2.094 -3.660 1.00 0.00 C ATOM 193 CG TRP A 12 -9.532 -2.949 -3.770 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.745 -2.720 -3.188 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.662 -4.170 -4.506 1.00 0.00 C ATOM 196 NE1 TRP A 12 -11.623 -3.724 -3.518 1.00 0.00 N ATOM 197 CE2 TRP A 12 -10.982 -4.627 -4.326 1.00 0.00 C ATOM 198 CE3 TRP A 12 -8.792 -4.923 -5.300 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -11.450 -5.800 -4.912 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -9.258 -6.087 -5.880 1.00 0.00 C ATOM 201 CH2 TRP A 12 -10.577 -6.516 -5.684 1.00 0.00 C ATOM 0 H TRP A 12 -5.800 -1.187 -4.299 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.040 -2.449 -5.766 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.562 -2.614 -3.056 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.559 -1.175 -3.132 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.980 -1.873 -2.560 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.594 -3.787 -3.212 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.773 -4.600 -5.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.466 -6.133 -4.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.594 -6.676 -6.495 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.911 -7.430 -6.152 1.00 0.00 H new ATOM 212 N ASN A 13 -7.189 0.584 -5.554 1.00 0.00 N ATOM 213 CA ASN A 13 -7.500 1.952 -5.952 1.00 0.00 C ATOM 214 C ASN A 13 -7.635 2.060 -7.467 1.00 0.00 C ATOM 215 O ASN A 13 -8.468 2.868 -7.930 1.00 0.00 O ATOM 216 CB ASN A 13 -6.415 2.909 -5.456 1.00 0.00 C ATOM 217 CG ASN A 13 -6.850 4.360 -5.521 1.00 0.00 C ATOM 218 OD1 ASN A 13 -7.172 4.876 -6.591 1.00 0.00 O ATOM 219 ND2 ASN A 13 -6.860 5.026 -4.372 1.00 0.00 N ATOM 220 OXT ASN A 13 -6.906 1.337 -8.179 1.00 0.00 O ATOM 0 H ASN A 13 -6.200 0.410 -5.377 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.452 2.228 -5.499 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.154 2.657 -4.428 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.515 2.775 -6.056 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -7.143 6.006 -4.353 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.585 4.558 -3.509 1.00 0.00 H new TER 227 ASN A 13