USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 124 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= -0.0052 (180deg=-0.377) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.701 -6.543 5.235 1.00 1.00 N ATOM 2 CA GLU A 1 -7.461 -5.832 4.810 1.00 1.00 C ATOM 3 C GLU A 1 -6.244 -6.602 5.314 1.00 1.00 C ATOM 4 O GLU A 1 -5.643 -6.246 6.327 1.00 1.00 O ATOM 5 CB GLU A 1 -7.467 -4.416 5.391 1.00 1.00 C ATOM 6 CG GLU A 1 -6.245 -3.652 4.884 1.00 1.00 C ATOM 7 CD GLU A 1 -6.263 -2.222 5.414 1.00 1.00 C ATOM 8 OE1 GLU A 1 -7.046 -1.954 6.310 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.494 -1.418 4.916 1.00 1.00 O ATOM 0 H1 GLU A 1 -9.534 -6.022 4.894 1.00 1.00 H new ATOM 0 H2 GLU A 1 -8.705 -7.503 4.835 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.730 -6.600 6.273 1.00 1.00 H new ATOM 0 HA GLU A 1 -7.420 -5.770 3.723 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -8.380 -3.896 5.101 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.457 -4.458 6.480 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -5.333 -4.155 5.205 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -6.238 -3.644 3.794 1.00 1.00 H new ATOM 18 N LEU A 2 -5.889 -7.665 4.597 1.00 1.00 N ATOM 19 CA LEU A 2 -4.746 -8.492 4.974 1.00 1.00 C ATOM 20 C LEU A 2 -3.447 -7.692 4.914 1.00 1.00 C ATOM 21 O LEU A 2 -2.584 -7.830 5.781 1.00 1.00 O ATOM 22 CB LEU A 2 -4.640 -9.696 4.033 1.00 1.00 C ATOM 23 CG LEU A 2 -5.823 -10.652 4.258 1.00 1.00 C ATOM 24 CD1 LEU A 2 -5.822 -11.713 3.154 1.00 1.00 C ATOM 25 CD2 LEU A 2 -5.715 -11.334 5.638 1.00 1.00 C ATOM 0 H LEU A 2 -6.374 -7.973 3.755 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.900 -8.834 5.998 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -4.629 -9.357 2.997 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -3.701 -10.221 4.207 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.753 -10.084 4.228 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.658 -12.396 3.305 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -5.921 -11.228 2.183 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -4.887 -12.271 3.187 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -6.561 -12.007 5.779 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -4.787 -11.903 5.691 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.721 -10.575 6.420 1.00 1.00 H new ATOM 37 N TYR A 3 -3.305 -6.868 3.880 1.00 1.00 N ATOM 38 CA TYR A 3 -2.097 -6.067 3.716 1.00 1.00 C ATOM 39 C TYR A 3 -2.016 -4.975 4.779 1.00 1.00 C ATOM 40 O TYR A 3 -3.019 -4.352 5.123 1.00 1.00 O ATOM 41 CB TYR A 3 -2.081 -5.427 2.326 1.00 1.00 C ATOM 42 CG TYR A 3 -1.942 -6.504 1.278 1.00 1.00 C ATOM 43 CD1 TYR A 3 -0.675 -7.007 0.955 1.00 1.00 C ATOM 44 CD2 TYR A 3 -3.079 -7.005 0.630 1.00 1.00 C ATOM 45 CE1 TYR A 3 -0.544 -8.008 -0.015 1.00 1.00 C ATOM 46 CE2 TYR A 3 -2.948 -8.006 -0.340 1.00 1.00 C ATOM 47 CZ TYR A 3 -1.681 -8.506 -0.663 1.00 1.00 C ATOM 48 OH TYR A 3 -1.552 -9.492 -1.619 1.00 1.00 O ATOM 0 H TYR A 3 -4.005 -6.738 3.149 1.00 1.00 H new ATOM 0 HA TYR A 3 -1.236 -6.726 3.828 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.999 -4.863 2.163 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.255 -4.721 2.249 1.00 1.00 H new ATOM 0 HD1 TYR A 3 0.202 -6.622 1.455 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -4.056 -6.619 0.879 1.00 1.00 H new ATOM 0 HE1 TYR A 3 0.433 -8.396 -0.263 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -3.824 -8.392 -0.839 1.00 1.00 H new ATOM 0 HH TYR A 3 -2.437 -9.726 -1.970 1.00 1.00 H new ATOM 58 N GLU A 4 -0.811 -4.752 5.294 1.00 1.00 N ATOM 59 CA GLU A 4 -0.603 -3.735 6.317 1.00 1.00 C ATOM 60 C GLU A 4 -0.888 -2.341 5.764 1.00 1.00 C ATOM 61 O GLU A 4 -1.500 -2.195 4.705 1.00 1.00 O ATOM 62 CB GLU A 4 0.837 -3.801 6.834 1.00 1.00 C ATOM 63 CG GLU A 4 1.813 -3.579 5.677 1.00 1.00 C ATOM 64 CD GLU A 4 3.249 -3.664 6.186 1.00 1.00 C ATOM 65 OE1 GLU A 4 3.487 -3.228 7.301 1.00 1.00 O ATOM 66 OE2 GLU A 4 4.088 -4.167 5.457 1.00 1.00 O ATOM 0 H GLU A 4 0.031 -5.259 5.021 1.00 1.00 H new ATOM 0 HA GLU A 4 -1.293 -3.930 7.138 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.992 -3.044 7.603 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.023 -4.770 7.298 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.648 -4.327 4.902 1.00 1.00 H new ATOM 0 HG3 GLU A 4 1.636 -2.604 5.222 1.00 1.00 H new ATOM 73 N ASN A 5 -0.447 -1.322 6.492 1.00 1.00 N ATOM 74 CA ASN A 5 -0.663 0.058 6.072 1.00 1.00 C ATOM 75 C ASN A 5 0.175 0.383 4.841 1.00 1.00 C ATOM 76 O ASN A 5 1.312 -0.071 4.713 1.00 1.00 O ATOM 77 CB ASN A 5 -0.291 1.013 7.209 1.00 1.00 C ATOM 78 CG ASN A 5 -1.234 0.812 8.390 1.00 1.00 C ATOM 79 OD1 ASN A 5 -2.437 1.040 8.271 1.00 1.00 O ATOM 80 ND2 ASN A 5 -0.756 0.392 9.530 1.00 1.00 N ATOM 0 H ASN A 5 0.060 -1.424 7.371 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.717 0.180 5.822 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.738 0.836 7.521 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -0.346 2.044 6.861 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -1.380 0.252 10.324 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.242 0.204 9.626 1.00 1.00 H new ATOM 87 N LYS A 6 -0.394 1.174 3.937 1.00 1.00 N ATOM 88 CA LYS A 6 0.309 1.557 2.717 1.00 1.00 C ATOM 89 C LYS A 6 1.558 2.369 3.060 1.00 1.00 C ATOM 90 O LYS A 6 1.606 3.022 4.101 1.00 1.00 O ATOM 91 CB LYS A 6 -0.613 2.410 1.832 1.00 1.00 C ATOM 92 CG LYS A 6 -1.574 1.504 1.054 1.00 1.00 C ATOM 93 CD LYS A 6 -2.306 0.579 2.028 1.00 1.00 C ATOM 94 CE LYS A 6 -3.501 -0.064 1.322 1.00 1.00 C ATOM 95 NZ LYS A 6 -3.043 -0.716 0.064 1.00 1.00 N ATOM 0 H LYS A 6 -1.334 1.560 4.025 1.00 1.00 H new ATOM 0 HA LYS A 6 0.600 0.652 2.185 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.178 3.110 2.448 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.018 3.004 1.139 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.293 2.109 0.501 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.022 0.915 0.322 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.628 -0.192 2.393 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.644 1.143 2.897 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.970 -0.800 1.975 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -4.255 0.691 1.099 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -3.753 -1.409 -0.246 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.917 0.005 -0.675 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.138 -1.200 0.233 1.00 1.00 H new ATOM 109 N PRO A 7 2.550 2.376 2.200 1.00 1.00 N ATOM 110 CA PRO A 7 3.784 3.166 2.422 1.00 1.00 C ATOM 111 C PRO A 7 3.579 4.563 1.850 1.00 1.00 C ATOM 112 O PRO A 7 2.593 5.226 2.173 1.00 1.00 O ATOM 113 CB PRO A 7 4.806 2.369 1.624 1.00 1.00 C ATOM 114 CG PRO A 7 4.041 2.003 0.405 1.00 1.00 C ATOM 115 CD PRO A 7 2.632 1.647 0.912 1.00 1.00 C ATOM 0 HA PRO A 7 4.077 3.305 3.463 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.689 2.962 1.387 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.150 1.489 2.168 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.008 2.830 -0.304 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.500 1.159 -0.111 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.858 1.970 0.215 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.511 0.572 1.048 1.00 1.00 H new ATOM 123 N ARG A 8 4.469 4.996 0.962 1.00 1.00 N ATOM 124 CA ARG A 8 4.307 6.296 0.324 1.00 1.00 C ATOM 125 C ARG A 8 3.370 6.120 -0.867 1.00 1.00 C ATOM 126 O ARG A 8 2.154 6.234 -0.729 1.00 1.00 O ATOM 127 CB ARG A 8 5.678 6.892 -0.108 1.00 1.00 C ATOM 128 CG ARG A 8 6.791 5.836 -0.028 1.00 1.00 C ATOM 129 CD ARG A 8 6.610 4.808 -1.146 1.00 1.00 C ATOM 130 NE ARG A 8 7.633 3.770 -1.043 1.00 1.00 N ATOM 131 CZ ARG A 8 8.839 3.940 -1.578 1.00 1.00 C ATOM 132 NH1 ARG A 8 9.122 5.048 -2.206 1.00 1.00 N ATOM 133 NH2 ARG A 8 9.739 3.000 -1.475 1.00 1.00 N ATOM 0 H ARG A 8 5.297 4.475 0.672 1.00 1.00 H new ATOM 0 HA ARG A 8 3.877 7.007 1.030 1.00 1.00 H new ATOM 0 HB2 ARG A 8 5.607 7.274 -1.127 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.928 7.738 0.533 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.766 6.315 -0.116 1.00 1.00 H new ATOM 0 HG3 ARG A 8 6.766 5.340 0.942 1.00 1.00 H new ATOM 0 HD2 ARG A 8 5.618 4.360 -1.082 1.00 1.00 H new ATOM 0 HD3 ARG A 8 6.676 5.299 -2.117 1.00 1.00 H new ATOM 0 HE ARG A 8 7.419 2.901 -0.553 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.419 5.783 -2.286 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.046 5.180 -2.617 1.00 1.00 H new ATOM 0 HH21 ARG A 8 9.518 2.134 -0.984 1.00 1.00 H new ATOM 0 HH22 ARG A 8 10.663 3.132 -1.886 1.00 1.00 H new ATOM 147 N ARG A 9 3.950 5.800 -2.023 1.00 1.00 N ATOM 148 CA ARG A 9 3.176 5.544 -3.239 1.00 1.00 C ATOM 149 C ARG A 9 3.019 4.027 -3.404 1.00 1.00 C ATOM 150 O ARG A 9 3.985 3.358 -3.769 1.00 1.00 O ATOM 151 CB ARG A 9 3.912 6.111 -4.460 1.00 1.00 C ATOM 152 CG ARG A 9 4.424 7.522 -4.157 1.00 1.00 C ATOM 153 CD ARG A 9 3.269 8.407 -3.686 1.00 1.00 C ATOM 154 NE ARG A 9 3.658 9.812 -3.743 1.00 1.00 N ATOM 155 CZ ARG A 9 2.753 10.778 -3.875 1.00 1.00 C ATOM 156 NH1 ARG A 9 1.485 10.479 -3.963 1.00 1.00 N ATOM 157 NH2 ARG A 9 3.133 12.027 -3.918 1.00 1.00 N ATOM 0 H ARG A 9 4.959 5.711 -2.144 1.00 1.00 H new ATOM 0 HA ARG A 9 2.200 6.023 -3.161 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.747 5.462 -4.725 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.242 6.136 -5.319 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.197 7.480 -3.390 1.00 1.00 H new ATOM 0 HG3 ARG A 9 4.882 7.951 -5.048 1.00 1.00 H new ATOM 0 HD2 ARG A 9 2.393 8.239 -4.312 1.00 1.00 H new ATOM 0 HD3 ARG A 9 2.989 8.140 -2.667 1.00 1.00 H new ATOM 0 HE ARG A 9 4.646 10.059 -3.680 1.00 1.00 H new ATOM 0 HH11 ARG A 9 1.188 9.504 -3.931 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.792 11.221 -4.064 1.00 1.00 H new ATOM 0 HH21 ARG A 9 4.123 12.261 -3.850 1.00 1.00 H new ATOM 0 HH22 ARG A 9 2.439 12.768 -4.019 1.00 1.00 H new ATOM 171 N PRO A 10 1.865 3.450 -3.134 1.00 1.00 N ATOM 172 CA PRO A 10 1.691 1.973 -3.263 1.00 1.00 C ATOM 173 C PRO A 10 2.111 1.463 -4.644 1.00 1.00 C ATOM 174 O PRO A 10 2.786 2.163 -5.400 1.00 1.00 O ATOM 175 CB PRO A 10 0.187 1.747 -3.027 1.00 1.00 C ATOM 176 CG PRO A 10 -0.265 2.933 -2.239 1.00 1.00 C ATOM 177 CD PRO A 10 0.618 4.101 -2.686 1.00 1.00 C ATOM 0 HA PRO A 10 2.317 1.429 -2.556 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.353 1.671 -3.971 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.008 0.820 -2.482 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.318 3.147 -2.425 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.161 2.753 -1.169 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.152 4.669 -3.491 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.802 4.798 -1.869 1.00 1.00 H new ATOM 185 N TYR A 11 1.697 0.243 -4.966 1.00 1.00 N ATOM 186 CA TYR A 11 2.027 -0.349 -6.257 1.00 1.00 C ATOM 187 C TYR A 11 1.445 0.491 -7.388 1.00 1.00 C ATOM 188 O TYR A 11 2.059 0.637 -8.446 1.00 1.00 O ATOM 189 CB TYR A 11 1.472 -1.774 -6.338 1.00 1.00 C ATOM 190 CG TYR A 11 2.257 -2.674 -5.414 1.00 1.00 C ATOM 191 CD1 TYR A 11 1.876 -2.805 -4.074 1.00 1.00 C ATOM 192 CD2 TYR A 11 3.363 -3.379 -5.901 1.00 1.00 C ATOM 193 CE1 TYR A 11 2.605 -3.642 -3.218 1.00 1.00 C ATOM 194 CE2 TYR A 11 4.091 -4.215 -5.046 1.00 1.00 C ATOM 195 CZ TYR A 11 3.712 -4.346 -3.705 1.00 1.00 C ATOM 196 OH TYR A 11 4.428 -5.172 -2.862 1.00 1.00 O ATOM 0 H TYR A 11 1.136 -0.352 -4.356 1.00 1.00 H new ATOM 0 HA TYR A 11 3.112 -0.379 -6.358 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.418 -1.781 -6.061 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.535 -2.142 -7.362 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.021 -2.262 -3.700 1.00 1.00 H new ATOM 0 HD2 TYR A 11 3.655 -3.278 -6.936 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.313 -3.744 -2.183 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.945 -4.759 -5.421 1.00 1.00 H new ATOM 0 HH TYR A 11 5.164 -5.587 -3.358 1.00 1.00 H new ATOM 206 N ILE A 12 0.259 1.043 -7.159 1.00 1.00 N ATOM 207 CA ILE A 12 -0.396 1.868 -8.167 1.00 1.00 C ATOM 208 C ILE A 12 0.559 2.947 -8.671 1.00 1.00 C ATOM 209 O ILE A 12 1.210 3.631 -7.881 1.00 1.00 O ATOM 210 CB ILE A 12 -1.646 2.524 -7.569 1.00 1.00 C ATOM 211 CG1 ILE A 12 -2.445 3.237 -8.672 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.229 3.544 -6.507 1.00 1.00 C ATOM 213 CD1 ILE A 12 -3.007 2.221 -9.678 1.00 1.00 C ATOM 0 H ILE A 12 -0.266 0.936 -6.291 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.685 1.234 -9.005 1.00 1.00 H new ATOM 0 HB ILE A 12 -2.269 1.753 -7.115 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -3.262 3.805 -8.227 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.804 3.951 -9.189 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.118 4.010 -6.082 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -0.671 3.040 -5.718 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.601 4.309 -6.964 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -3.569 2.746 -10.450 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -2.185 1.671 -10.138 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -3.666 1.523 -9.161 1.00 1.00 H new ATOM 225 N LEU A 13 0.641 3.090 -9.995 1.00 1.00 N ATOM 226 CA LEU A 13 1.522 4.086 -10.612 1.00 1.00 C ATOM 227 C LEU A 13 0.729 4.976 -11.570 1.00 1.00 C ATOM 228 O LEU A 13 -0.487 4.959 -11.491 1.00 1.00 O ATOM 229 CB LEU A 13 2.660 3.380 -11.368 1.00 1.00 C ATOM 230 CG LEU A 13 2.137 2.095 -12.021 1.00 1.00 C ATOM 231 CD1 LEU A 13 0.973 2.426 -12.964 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.269 1.440 -12.818 1.00 1.00 C ATOM 233 OXT LEU A 13 1.352 5.658 -12.367 1.00 1.00 O ATOM 0 H LEU A 13 0.109 2.530 -10.661 1.00 1.00 H new ATOM 0 HA LEU A 13 1.949 4.712 -9.828 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.069 4.044 -12.129 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.473 3.144 -10.681 1.00 1.00 H new ATOM 0 HG LEU A 13 1.786 1.412 -11.247 1.00 1.00 H new ATOM 0 HD11 LEU A 13 0.606 1.509 -13.425 1.00 1.00 H new ATOM 0 HD12 LEU A 13 0.168 2.895 -12.398 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.317 3.110 -13.740 1.00 1.00 H new ATOM 0 HD21 LEU A 13 2.903 0.525 -13.285 1.00 1.00 H new ATOM 0 HD22 LEU A 13 3.616 2.128 -13.589 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.094 1.200 -12.148 1.00 1.00 H new TER 245 LEU A 13