USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -131:sc=-0.00253 (180deg=-0.788) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -56:sc= 0.798 USER MOD Single : A 13 ASN : amide:sc= -0.155 X(o=-0.15,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.253 6.485 -11.985 1.00 0.00 N ATOM 2 CA GLU A 1 0.546 5.031 -11.817 1.00 0.00 C ATOM 3 C GLU A 1 -0.379 4.203 -12.721 1.00 0.00 C ATOM 4 O GLU A 1 -1.325 4.725 -13.282 1.00 0.00 O ATOM 5 CB GLU A 1 0.270 4.740 -10.341 1.00 0.00 C ATOM 6 CG GLU A 1 1.339 5.425 -9.481 1.00 0.00 C ATOM 7 CD GLU A 1 1.087 5.150 -7.991 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.032 4.629 -7.662 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.959 5.474 -7.201 1.00 0.00 O ATOM 0 H1 GLU A 1 1.142 7.003 -12.140 1.00 0.00 H new ATOM 0 H2 GLU A 1 -0.374 6.620 -12.804 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.213 6.846 -11.128 1.00 0.00 H new ATOM 0 HA GLU A 1 1.569 4.775 -12.093 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.721 5.102 -10.066 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.278 3.665 -10.163 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.328 5.062 -9.762 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.329 6.499 -9.665 1.00 0.00 H new ATOM 17 N LEU A 2 -0.118 2.924 -12.873 1.00 0.00 N ATOM 18 CA LEU A 2 -0.992 2.082 -13.751 1.00 0.00 C ATOM 19 C LEU A 2 -2.377 1.910 -13.124 1.00 0.00 C ATOM 20 O LEU A 2 -3.382 1.961 -13.807 1.00 0.00 O ATOM 21 CB LEU A 2 -0.286 0.729 -13.858 1.00 0.00 C ATOM 22 CG LEU A 2 0.905 0.842 -14.811 1.00 0.00 C ATOM 23 CD1 LEU A 2 2.128 1.356 -14.049 1.00 0.00 C ATOM 24 CD2 LEU A 2 1.211 -0.536 -15.402 1.00 0.00 C ATOM 0 H LEU A 2 0.657 2.431 -12.430 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.140 2.541 -14.729 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.053 0.406 -12.874 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.982 -0.028 -14.219 1.00 0.00 H new ATOM 0 HG LEU A 2 0.664 1.539 -15.614 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.975 1.435 -14.731 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.908 2.337 -13.628 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.374 0.662 -13.245 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.059 -0.460 -16.082 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.452 -1.231 -14.598 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.340 -0.899 -15.948 1.00 0.00 H new ATOM 36 N LEU A 3 -2.437 1.715 -11.830 1.00 0.00 N ATOM 37 CA LEU A 3 -3.752 1.549 -11.159 1.00 0.00 C ATOM 38 C LEU A 3 -3.823 2.428 -9.909 1.00 0.00 C ATOM 39 O LEU A 3 -2.954 2.387 -9.059 1.00 0.00 O ATOM 40 CB LEU A 3 -3.831 0.066 -10.788 1.00 0.00 C ATOM 41 CG LEU A 3 -3.781 -0.786 -12.060 1.00 0.00 C ATOM 42 CD1 LEU A 3 -3.728 -2.266 -11.682 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.033 -0.523 -12.901 1.00 0.00 C ATOM 0 H LEU A 3 -1.627 1.664 -11.212 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.582 1.847 -11.800 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.005 -0.199 -10.128 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.752 -0.134 -10.241 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.893 -0.524 -12.635 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.692 -2.872 -12.587 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.838 -2.457 -11.083 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.616 -2.526 -11.106 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.997 -1.129 -13.806 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.920 -0.784 -12.324 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.074 0.532 -13.172 1.00 0.00 H new ATOM 55 N GLU A 4 -4.849 3.230 -9.803 1.00 0.00 N ATOM 56 CA GLU A 4 -4.975 4.138 -8.597 1.00 0.00 C ATOM 57 C GLU A 4 -5.056 3.352 -7.270 1.00 0.00 C ATOM 58 O GLU A 4 -4.490 3.770 -6.276 1.00 0.00 O ATOM 59 CB GLU A 4 -6.229 5.025 -8.788 1.00 0.00 C ATOM 60 CG GLU A 4 -5.848 6.275 -9.582 1.00 0.00 C ATOM 61 CD GLU A 4 -7.108 7.049 -10.003 1.00 0.00 C ATOM 62 OE1 GLU A 4 -8.201 6.610 -9.677 1.00 0.00 O ATOM 63 OE2 GLU A 4 -6.954 8.075 -10.646 1.00 0.00 O ATOM 0 H GLU A 4 -5.604 3.305 -10.485 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.078 4.754 -8.528 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.005 4.469 -9.314 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.640 5.307 -7.819 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.205 6.915 -8.978 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.276 5.992 -10.465 1.00 0.00 H new ATOM 70 N LEU A 5 -5.764 2.248 -7.226 1.00 0.00 N ATOM 71 CA LEU A 5 -5.889 1.480 -5.953 1.00 0.00 C ATOM 72 C LEU A 5 -4.543 0.967 -5.467 1.00 0.00 C ATOM 73 O LEU A 5 -4.301 0.830 -4.285 1.00 0.00 O ATOM 74 CB LEU A 5 -6.840 0.319 -6.264 1.00 0.00 C ATOM 75 CG LEU A 5 -6.253 -0.574 -7.362 1.00 0.00 C ATOM 76 CD1 LEU A 5 -5.384 -1.672 -6.733 1.00 0.00 C ATOM 77 CD2 LEU A 5 -7.400 -1.215 -8.151 1.00 0.00 C ATOM 0 H LEU A 5 -6.261 1.847 -8.021 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.269 2.112 -5.150 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.013 -0.269 -5.363 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.807 0.708 -6.582 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.636 0.027 -8.030 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.970 -2.303 -7.519 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.571 -1.214 -6.169 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.993 -2.279 -6.063 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.991 -1.852 -8.935 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.013 -1.815 -7.479 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.013 -0.434 -8.601 1.00 0.00 H new ATOM 89 N ASP A 6 -3.700 0.649 -6.380 1.00 0.00 N ATOM 90 CA ASP A 6 -2.350 0.090 -6.029 1.00 0.00 C ATOM 91 C ASP A 6 -1.361 1.139 -5.490 1.00 0.00 C ATOM 92 O ASP A 6 -0.296 0.788 -5.080 1.00 0.00 O ATOM 93 CB ASP A 6 -1.824 -0.485 -7.330 1.00 0.00 C ATOM 94 CG ASP A 6 -1.079 -1.794 -7.058 1.00 0.00 C ATOM 95 OD1 ASP A 6 -0.384 -1.860 -6.058 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.219 -2.709 -7.854 1.00 0.00 O ATOM 0 H ASP A 6 -3.873 0.747 -7.380 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.449 -0.641 -5.226 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.650 -0.663 -8.019 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.156 0.230 -7.810 1.00 0.00 H new ATOM 101 N LYS A 7 -1.757 2.374 -5.453 1.00 0.00 N ATOM 102 CA LYS A 7 -0.971 3.544 -4.924 1.00 0.00 C ATOM 103 C LYS A 7 0.523 3.325 -4.720 1.00 0.00 C ATOM 104 O LYS A 7 1.366 3.914 -5.368 1.00 0.00 O ATOM 105 CB LYS A 7 -1.629 3.835 -3.551 1.00 0.00 C ATOM 106 CG LYS A 7 -2.923 3.018 -3.300 1.00 0.00 C ATOM 107 CD LYS A 7 -3.521 3.408 -1.947 1.00 0.00 C ATOM 108 CE LYS A 7 -4.958 2.890 -1.858 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.171 2.586 -0.417 1.00 0.00 N ATOM 0 H LYS A 7 -2.676 2.651 -5.798 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.008 4.349 -5.658 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.912 3.617 -2.760 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.862 4.898 -3.486 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.644 3.206 -4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.701 1.951 -3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.921 2.990 -1.138 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.505 4.491 -1.829 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.669 3.636 -2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.096 2.001 -2.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.136 2.225 -0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.485 1.868 -0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.041 3.452 0.144 1.00 0.00 H new ATOM 123 N TRP A 8 0.815 2.516 -3.795 1.00 0.00 N ATOM 124 CA TRP A 8 2.222 2.210 -3.416 1.00 0.00 C ATOM 125 C TRP A 8 2.880 1.291 -4.431 1.00 0.00 C ATOM 126 O TRP A 8 4.070 1.069 -4.407 1.00 0.00 O ATOM 127 CB TRP A 8 2.111 1.552 -2.043 1.00 0.00 C ATOM 128 CG TRP A 8 1.038 0.508 -1.983 1.00 0.00 C ATOM 129 CD1 TRP A 8 -0.139 0.668 -1.363 1.00 0.00 C ATOM 130 CD2 TRP A 8 1.020 -0.815 -2.569 1.00 0.00 C ATOM 131 NE1 TRP A 8 -0.882 -0.494 -1.500 1.00 0.00 N ATOM 132 CE2 TRP A 8 -0.201 -1.443 -2.242 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.947 -1.520 -3.334 1.00 0.00 C ATOM 134 CZ2 TRP A 8 -0.489 -2.742 -2.666 1.00 0.00 C ATOM 135 CZ3 TRP A 8 1.670 -2.825 -3.769 1.00 0.00 C ATOM 136 CH2 TRP A 8 0.453 -3.438 -3.433 1.00 0.00 C ATOM 0 H TRP A 8 0.118 2.016 -3.243 1.00 0.00 H new ATOM 0 HA TRP A 8 2.849 3.101 -3.391 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.068 1.098 -1.785 1.00 0.00 H new ATOM 0 HB3 TRP A 8 1.909 2.317 -1.294 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.457 1.558 -0.841 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.812 -0.632 -1.104 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.888 -1.058 -3.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.429 -3.205 -2.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 2.396 -3.359 -4.364 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.244 -4.444 -3.765 1.00 0.00 H new ATOM 147 N ALA A 9 2.101 0.765 -5.318 1.00 0.00 N ATOM 148 CA ALA A 9 2.631 -0.158 -6.381 1.00 0.00 C ATOM 149 C ALA A 9 3.877 0.421 -7.043 1.00 0.00 C ATOM 150 O ALA A 9 4.751 -0.300 -7.491 1.00 0.00 O ATOM 151 CB ALA A 9 1.505 -0.315 -7.408 1.00 0.00 C ATOM 0 H ALA A 9 1.096 0.930 -5.365 1.00 0.00 H new ATOM 0 HA ALA A 9 2.922 -1.117 -5.953 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.833 -0.978 -8.209 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.626 -0.739 -6.922 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.254 0.660 -7.825 1.00 0.00 H new ATOM 157 N SER A 10 3.968 1.714 -7.077 1.00 0.00 N ATOM 158 CA SER A 10 5.169 2.364 -7.678 1.00 0.00 C ATOM 159 C SER A 10 6.302 2.327 -6.664 1.00 0.00 C ATOM 160 O SER A 10 6.761 3.338 -6.169 1.00 0.00 O ATOM 161 CB SER A 10 4.746 3.785 -7.977 1.00 0.00 C ATOM 162 OG SER A 10 5.890 4.567 -8.295 1.00 0.00 O ATOM 0 H SER A 10 3.263 2.356 -6.715 1.00 0.00 H new ATOM 0 HA SER A 10 5.521 1.867 -8.582 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.042 3.798 -8.809 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.230 4.210 -7.116 1.00 0.00 H new ATOM 0 HG SER A 10 6.534 4.519 -7.558 1.00 0.00 H new ATOM 168 N LEU A 11 6.736 1.146 -6.358 1.00 0.00 N ATOM 169 CA LEU A 11 7.825 0.952 -5.378 1.00 0.00 C ATOM 170 C LEU A 11 8.584 -0.332 -5.727 1.00 0.00 C ATOM 171 O LEU A 11 8.032 -1.190 -6.384 1.00 0.00 O ATOM 172 CB LEU A 11 7.105 0.772 -4.036 1.00 0.00 C ATOM 173 CG LEU A 11 7.052 2.100 -3.280 1.00 0.00 C ATOM 174 CD1 LEU A 11 6.071 1.985 -2.110 1.00 0.00 C ATOM 175 CD2 LEU A 11 8.446 2.436 -2.744 1.00 0.00 C ATOM 0 H LEU A 11 6.370 0.282 -6.759 1.00 0.00 H new ATOM 0 HA LEU A 11 8.537 1.777 -5.362 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.094 0.401 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.623 0.024 -3.435 1.00 0.00 H new ATOM 0 HG LEU A 11 6.720 2.889 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.034 2.932 -1.572 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.078 1.745 -2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.402 1.196 -1.434 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.410 3.383 -2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.776 1.646 -2.069 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.145 2.519 -3.576 1.00 0.00 H new ATOM 187 N TRP A 12 9.816 -0.487 -5.255 1.00 0.00 N ATOM 188 CA TRP A 12 10.628 -1.734 -5.491 1.00 0.00 C ATOM 189 C TRP A 12 10.199 -2.540 -6.733 1.00 0.00 C ATOM 190 O TRP A 12 10.001 -3.739 -6.668 1.00 0.00 O ATOM 191 CB TRP A 12 10.434 -2.552 -4.207 1.00 0.00 C ATOM 192 CG TRP A 12 8.989 -2.609 -3.784 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.996 -3.148 -4.508 1.00 0.00 C ATOM 194 CD2 TRP A 12 8.377 -2.117 -2.553 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.808 -3.031 -3.808 1.00 0.00 N ATOM 196 CE2 TRP A 12 6.992 -2.403 -2.594 1.00 0.00 C ATOM 197 CE3 TRP A 12 8.882 -1.462 -1.419 1.00 0.00 C ATOM 198 CZ2 TRP A 12 6.140 -2.051 -1.546 1.00 0.00 C ATOM 199 CZ3 TRP A 12 8.029 -1.105 -0.362 1.00 0.00 C ATOM 200 CH2 TRP A 12 6.660 -1.399 -0.425 1.00 0.00 C ATOM 0 H TRP A 12 10.299 0.222 -4.702 1.00 0.00 H new ATOM 0 HA TRP A 12 11.668 -1.482 -5.698 1.00 0.00 H new ATOM 0 HB2 TRP A 12 10.806 -3.565 -4.363 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.029 -2.114 -3.405 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.106 -3.601 -5.482 1.00 0.00 H new ATOM 0 HE1 TRP A 12 5.907 -3.368 -4.148 1.00 0.00 H new ATOM 0 HE3 TRP A 12 9.935 -1.231 -1.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.086 -2.281 -1.601 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.430 -0.601 0.505 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.009 -1.122 0.391 1.00 0.00 H new ATOM 211 N ASN A 13 10.058 -1.882 -7.857 1.00 0.00 N ATOM 212 CA ASN A 13 9.643 -2.594 -9.102 1.00 0.00 C ATOM 213 C ASN A 13 10.101 -1.809 -10.335 1.00 0.00 C ATOM 214 O ASN A 13 10.704 -0.763 -10.156 1.00 0.00 O ATOM 215 CB ASN A 13 8.116 -2.650 -9.036 1.00 0.00 C ATOM 216 CG ASN A 13 7.597 -3.631 -10.088 1.00 0.00 C ATOM 217 OD1 ASN A 13 7.131 -3.226 -11.135 1.00 0.00 O ATOM 218 ND2 ASN A 13 7.656 -4.913 -9.852 1.00 0.00 N ATOM 219 OXT ASN A 13 9.841 -2.266 -11.436 1.00 0.00 O ATOM 0 H ASN A 13 10.213 -0.880 -7.965 1.00 0.00 H new ATOM 0 HA ASN A 13 10.083 -3.588 -9.177 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.795 -2.962 -8.042 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.697 -1.659 -9.209 1.00 0.00 H new ATOM 0 HD21 ASN A 13 7.311 -5.576 -10.546 1.00 0.00 H new ATOM 0 HD22 ASN A 13 8.047 -5.252 -8.973 1.00 0.00 H new TER 226 ASN A 13