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+ 145:sc= -0.0784 (180deg=-0.642) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.636 K(o=-0.64,f=-4.2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.287 -10.552 7.054 1.00 1.00 N ATOM 2 CA GLU A 1 -6.859 -10.349 6.677 1.00 1.00 C ATOM 3 C GLU A 1 -6.369 -9.021 7.243 1.00 1.00 C ATOM 4 O GLU A 1 -7.138 -8.069 7.375 1.00 1.00 O ATOM 5 CB GLU A 1 -6.734 -10.358 5.150 1.00 1.00 C ATOM 6 CG GLU A 1 -7.576 -9.226 4.553 1.00 1.00 C ATOM 7 CD GLU A 1 -7.481 -9.247 3.031 1.00 1.00 C ATOM 8 OE1 GLU A 1 -6.672 -10.001 2.517 1.00 1.00 O ATOM 9 OE2 GLU A 1 -8.215 -8.501 2.402 1.00 1.00 O ATOM 0 H1 GLU A 1 -8.783 -11.042 6.283 1.00 1.00 H new ATOM 0 H2 GLU A 1 -8.339 -11.126 7.919 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.736 -9.629 7.223 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.247 -11.153 7.088 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -5.690 -10.238 4.861 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -7.066 -11.318 4.755 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -8.616 -9.334 4.862 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.229 -8.265 4.933 1.00 1.00 H new ATOM 18 N LEU A 2 -5.083 -8.965 7.577 1.00 1.00 N ATOM 19 CA LEU A 2 -4.501 -7.746 8.129 1.00 1.00 C ATOM 20 C LEU A 2 -4.337 -6.692 7.040 1.00 1.00 C ATOM 21 O LEU A 2 -4.074 -7.017 5.882 1.00 1.00 O ATOM 22 CB LEU A 2 -3.135 -8.053 8.752 1.00 1.00 C ATOM 23 CG LEU A 2 -3.271 -9.158 9.807 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.894 -9.455 10.405 1.00 1.00 C ATOM 25 CD2 LEU A 2 -4.237 -8.715 10.920 1.00 1.00 C ATOM 0 H LEU A 2 -4.429 -9.742 7.476 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.172 -7.361 8.897 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -2.435 -8.364 7.977 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -2.725 -7.152 9.209 1.00 1.00 H new ATOM 0 HG LEU A 2 -3.669 -10.057 9.336 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.985 -10.240 11.156 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.218 -9.784 9.616 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -1.497 -8.553 10.870 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -4.325 -9.508 11.663 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -3.854 -7.813 11.396 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.218 -8.510 10.490 1.00 1.00 H new ATOM 37 N TYR A 3 -4.493 -5.429 7.418 1.00 1.00 N ATOM 38 CA TYR A 3 -4.362 -4.334 6.463 1.00 1.00 C ATOM 39 C TYR A 3 -2.930 -4.271 5.935 1.00 1.00 C ATOM 40 O TYR A 3 -1.971 -4.371 6.700 1.00 1.00 O ATOM 41 CB TYR A 3 -4.734 -3.011 7.142 1.00 1.00 C ATOM 42 CG TYR A 3 -5.005 -1.952 6.095 1.00 1.00 C ATOM 43 CD1 TYR A 3 -6.165 -2.026 5.314 1.00 1.00 C ATOM 44 CD2 TYR A 3 -4.098 -0.903 5.902 1.00 1.00 C ATOM 45 CE1 TYR A 3 -6.419 -1.049 4.344 1.00 1.00 C ATOM 46 CE2 TYR A 3 -4.354 0.075 4.931 1.00 1.00 C ATOM 47 CZ TYR A 3 -5.513 0.000 4.152 1.00 1.00 C ATOM 48 OH TYR A 3 -5.764 0.963 3.195 1.00 1.00 O ATOM 0 H TYR A 3 -4.709 -5.138 8.372 1.00 1.00 H new ATOM 0 HA TYR A 3 -5.037 -4.505 5.624 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -5.615 -3.149 7.768 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -3.925 -2.688 7.797 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -6.864 -2.837 5.460 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -3.201 -0.847 6.501 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -7.315 -1.105 3.743 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -3.656 0.886 4.784 1.00 1.00 H new ATOM 0 HH TYR A 3 -5.036 1.619 3.193 1.00 1.00 H new ATOM 58 N GLU A 4 -2.794 -4.127 4.620 1.00 1.00 N ATOM 59 CA GLU A 4 -1.477 -4.081 3.987 1.00 1.00 C ATOM 60 C GLU A 4 -0.690 -2.850 4.436 1.00 1.00 C ATOM 61 O GLU A 4 0.537 -2.894 4.514 1.00 1.00 O ATOM 62 CB GLU A 4 -1.636 -4.059 2.462 1.00 1.00 C ATOM 63 CG GLU A 4 -0.268 -4.229 1.793 1.00 1.00 C ATOM 64 CD GLU A 4 0.241 -5.651 1.997 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.526 -6.473 2.470 1.00 1.00 O ATOM 66 OE2 GLU A 4 1.391 -5.899 1.670 1.00 1.00 O ATOM 0 H GLU A 4 -3.577 -4.040 3.972 1.00 1.00 H new ATOM 0 HA GLU A 4 -0.924 -4.971 4.289 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -2.307 -4.858 2.146 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -2.090 -3.119 2.148 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.346 -4.011 0.728 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.442 -3.516 2.213 1.00 1.00 H new ATOM 73 N ASN A 5 -1.394 -1.756 4.711 1.00 1.00 N ATOM 74 CA ASN A 5 -0.739 -0.519 5.136 1.00 1.00 C ATOM 75 C ASN A 5 0.177 0.002 4.033 1.00 1.00 C ATOM 76 O ASN A 5 1.394 -0.183 4.082 1.00 1.00 O ATOM 77 CB ASN A 5 0.070 -0.748 6.416 1.00 1.00 C ATOM 78 CG ASN A 5 0.532 0.590 6.983 1.00 1.00 C ATOM 79 OD1 ASN A 5 0.516 1.602 6.281 1.00 1.00 O ATOM 80 ND2 ASN A 5 0.950 0.656 8.218 1.00 1.00 N ATOM 0 H ASN A 5 -2.410 -1.698 4.648 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.512 0.223 5.338 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.538 -1.274 7.152 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.932 -1.380 6.204 1.00 1.00 H new ATOM 0 HD21 ASN A 5 1.264 1.547 8.603 1.00 1.00 H new ATOM 0 HD22 ASN A 5 0.962 -0.183 8.798 1.00 1.00 H new ATOM 87 N LYS A 6 -0.419 0.649 3.036 1.00 1.00 N ATOM 88 CA LYS A 6 0.347 1.190 1.921 1.00 1.00 C ATOM 89 C LYS A 6 1.541 1.994 2.426 1.00 1.00 C ATOM 90 O LYS A 6 1.471 2.590 3.500 1.00 1.00 O ATOM 91 CB LYS A 6 -0.527 2.123 1.086 1.00 1.00 C ATOM 92 CG LYS A 6 -1.759 1.371 0.565 1.00 1.00 C ATOM 93 CD LYS A 6 -1.334 0.261 -0.411 1.00 1.00 C ATOM 94 CE LYS A 6 -2.495 -0.083 -1.351 1.00 1.00 C ATOM 95 NZ LYS A 6 -2.252 -1.418 -1.970 1.00 1.00 N ATOM 0 H LYS A 6 -1.425 0.810 2.978 1.00 1.00 H new ATOM 0 HA LYS A 6 0.693 0.350 1.319 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.840 2.976 1.689 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.048 2.519 0.248 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.310 0.939 1.400 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.433 2.066 0.064 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -0.470 0.586 -0.991 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -1.030 -0.626 0.144 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.435 -0.092 -0.798 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.588 0.678 -2.126 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -3.039 -1.653 -2.608 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -1.364 -1.394 -2.510 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -2.184 -2.139 -1.224 1.00 1.00 H new ATOM 109 N PRO A 7 2.614 2.072 1.671 1.00 1.00 N ATOM 110 CA PRO A 7 3.792 2.874 2.068 1.00 1.00 C ATOM 111 C PRO A 7 3.634 4.292 1.536 1.00 1.00 C ATOM 112 O PRO A 7 2.724 5.015 1.943 1.00 1.00 O ATOM 113 CB PRO A 7 4.925 2.135 1.373 1.00 1.00 C ATOM 114 CG PRO A 7 4.325 1.771 0.059 1.00 1.00 C ATOM 115 CD PRO A 7 2.855 1.421 0.361 1.00 1.00 C ATOM 0 HA PRO A 7 3.947 2.971 3.143 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.806 2.765 1.254 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.237 1.254 1.933 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.394 2.599 -0.647 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.846 0.925 -0.389 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.184 1.803 -0.408 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.700 0.343 0.412 1.00 1.00 H new ATOM 123 N ARG A 8 4.488 4.678 0.594 1.00 1.00 N ATOM 124 CA ARG A 8 4.387 5.997 -0.011 1.00 1.00 C ATOM 125 C ARG A 8 3.381 5.945 -1.157 1.00 1.00 C ATOM 126 O ARG A 8 2.173 5.944 -0.929 1.00 1.00 O ATOM 127 CB ARG A 8 5.763 6.465 -0.496 1.00 1.00 C ATOM 128 CG ARG A 8 5.667 7.898 -1.022 1.00 1.00 C ATOM 129 CD ARG A 8 7.041 8.357 -1.514 1.00 1.00 C ATOM 130 NE ARG A 8 7.449 7.575 -2.675 1.00 1.00 N ATOM 131 CZ ARG A 8 8.630 7.767 -3.251 1.00 1.00 C ATOM 132 NH1 ARG A 8 9.445 8.673 -2.782 1.00 1.00 N ATOM 133 NH2 ARG A 8 8.977 7.053 -4.287 1.00 1.00 N ATOM 0 H ARG A 8 5.250 4.101 0.237 1.00 1.00 H new ATOM 0 HA ARG A 8 4.037 6.718 0.728 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.483 6.415 0.321 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.126 5.803 -1.282 1.00 1.00 H new ATOM 0 HG2 ARG A 8 4.942 7.950 -1.835 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.311 8.562 -0.234 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.007 9.415 -1.773 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.776 8.247 -0.716 1.00 1.00 H new ATOM 0 HE ARG A 8 6.817 6.869 -3.051 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.174 9.233 -1.973 1.00 1.00 H new ATOM 0 HH12 ARG A 8 10.352 8.821 -3.224 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.341 6.346 -4.656 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.885 7.202 -4.728 1.00 1.00 H new ATOM 147 N ARG A 9 3.890 5.862 -2.385 1.00 1.00 N ATOM 148 CA ARG A 9 3.038 5.759 -3.567 1.00 1.00 C ATOM 149 C ARG A 9 2.915 4.274 -3.940 1.00 1.00 C ATOM 150 O ARG A 9 3.895 3.680 -4.389 1.00 1.00 O ATOM 151 CB ARG A 9 3.665 6.535 -4.737 1.00 1.00 C ATOM 152 CG ARG A 9 3.326 8.026 -4.612 1.00 1.00 C ATOM 153 CD ARG A 9 4.185 8.839 -5.584 1.00 1.00 C ATOM 154 NE ARG A 9 5.530 9.022 -5.049 1.00 1.00 N ATOM 155 CZ ARG A 9 6.393 9.841 -5.638 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.042 10.488 -6.716 1.00 1.00 N ATOM 157 NH2 ARG A 9 7.592 9.994 -5.145 1.00 1.00 N ATOM 0 H ARG A 9 4.890 5.864 -2.587 1.00 1.00 H new ATOM 0 HA ARG A 9 2.055 6.181 -3.357 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.746 6.397 -4.739 1.00 1.00 H new ATOM 0 HB3 ARG A 9 3.292 6.146 -5.685 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.269 8.187 -4.825 1.00 1.00 H new ATOM 0 HG3 ARG A 9 3.500 8.363 -3.590 1.00 1.00 H new ATOM 0 HD2 ARG A 9 4.236 8.330 -6.546 1.00 1.00 H new ATOM 0 HD3 ARG A 9 3.723 9.810 -5.762 1.00 1.00 H new ATOM 0 HE ARG A 9 5.811 8.514 -4.211 1.00 1.00 H new ATOM 0 HH11 ARG A 9 5.107 10.364 -7.104 1.00 1.00 H new ATOM 0 HH12 ARG A 9 6.703 11.118 -7.171 1.00 1.00 H new ATOM 0 HH21 ARG A 9 7.867 9.484 -4.306 1.00 1.00 H new ATOM 0 HH22 ARG A 9 8.254 10.624 -5.599 1.00 1.00 H new ATOM 171 N PRO A 10 1.773 3.644 -3.745 1.00 1.00 N ATOM 172 CA PRO A 10 1.619 2.198 -4.063 1.00 1.00 C ATOM 173 C PRO A 10 2.091 1.855 -5.480 1.00 1.00 C ATOM 174 O PRO A 10 2.747 2.656 -6.145 1.00 1.00 O ATOM 175 CB PRO A 10 0.109 1.924 -3.911 1.00 1.00 C ATOM 176 CG PRO A 10 -0.416 3.020 -3.035 1.00 1.00 C ATOM 177 CD PRO A 10 0.522 4.222 -3.210 1.00 1.00 C ATOM 0 HA PRO A 10 2.231 1.584 -3.403 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.389 1.926 -4.881 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -0.068 0.946 -3.463 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.436 3.283 -3.315 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.444 2.701 -1.993 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.100 4.957 -3.895 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.694 4.732 -2.262 1.00 1.00 H new ATOM 185 N TYR A 11 1.737 0.659 -5.935 1.00 1.00 N ATOM 186 CA TYR A 11 2.116 0.212 -7.270 1.00 1.00 C ATOM 187 C TYR A 11 1.759 1.264 -8.315 1.00 1.00 C ATOM 188 O TYR A 11 2.238 1.211 -9.447 1.00 1.00 O ATOM 189 CB TYR A 11 1.403 -1.101 -7.600 1.00 1.00 C ATOM 190 CG TYR A 11 1.858 -1.594 -8.953 1.00 1.00 C ATOM 191 CD1 TYR A 11 3.080 -2.267 -9.078 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.064 -1.373 -10.083 1.00 1.00 C ATOM 193 CE1 TYR A 11 3.505 -2.719 -10.333 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.488 -1.826 -11.338 1.00 1.00 C ATOM 195 CZ TYR A 11 2.710 -2.496 -11.464 1.00 1.00 C ATOM 196 OH TYR A 11 3.131 -2.937 -12.701 1.00 1.00 O ATOM 0 H TYR A 11 1.190 -0.017 -5.401 1.00 1.00 H new ATOM 0 HA TYR A 11 3.195 0.057 -7.287 1.00 1.00 H new ATOM 0 HB2 TYR A 11 1.621 -1.848 -6.837 1.00 1.00 H new ATOM 0 HB3 TYR A 11 0.323 -0.951 -7.600 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.694 -2.437 -8.206 1.00 1.00 H new ATOM 0 HD2 TYR A 11 0.123 -0.852 -9.987 1.00 1.00 H new ATOM 0 HE1 TYR A 11 4.446 -3.240 -10.429 1.00 1.00 H new ATOM 0 HE2 TYR A 11 0.872 -1.658 -12.209 1.00 1.00 H new ATOM 0 HH TYR A 11 2.462 -2.702 -13.377 1.00 1.00 H new ATOM 206 N ILE A 12 0.918 2.219 -7.933 1.00 1.00 N ATOM 207 CA ILE A 12 0.517 3.271 -8.860 1.00 1.00 C ATOM 208 C ILE A 12 1.687 4.211 -9.135 1.00 1.00 C ATOM 209 O ILE A 12 2.441 4.569 -8.230 1.00 1.00 O ATOM 210 CB ILE A 12 -0.678 4.055 -8.301 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.331 4.647 -6.931 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.878 3.117 -8.165 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.462 5.569 -6.471 1.00 1.00 C ATOM 0 H ILE A 12 0.506 2.287 -7.002 1.00 1.00 H new ATOM 0 HA ILE A 12 0.216 2.806 -9.799 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.921 4.869 -8.984 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.181 3.848 -6.205 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.605 5.203 -6.990 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.729 3.670 -7.768 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.134 2.710 -9.143 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.627 2.301 -7.487 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.215 5.990 -5.496 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.590 6.376 -7.193 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.388 4.999 -6.396 1.00 1.00 H new ATOM 225 N LEU A 13 1.841 4.596 -10.401 1.00 1.00 N ATOM 226 CA LEU A 13 2.931 5.486 -10.805 1.00 1.00 C ATOM 227 C LEU A 13 2.408 6.560 -11.754 1.00 1.00 C ATOM 228 O LEU A 13 1.265 6.454 -12.163 1.00 1.00 O ATOM 229 CB LEU A 13 4.029 4.676 -11.506 1.00 1.00 C ATOM 230 CG LEU A 13 4.624 3.637 -10.542 1.00 1.00 C ATOM 231 CD1 LEU A 13 5.554 2.705 -11.324 1.00 1.00 C ATOM 232 CD2 LEU A 13 5.428 4.334 -9.429 1.00 1.00 C ATOM 233 OXT LEU A 13 3.159 7.473 -12.055 1.00 1.00 O ATOM 0 H LEU A 13 1.228 4.307 -11.163 1.00 1.00 H new ATOM 0 HA LEU A 13 3.342 5.964 -9.916 1.00 1.00 H new ATOM 0 HB2 LEU A 13 3.617 4.175 -12.382 1.00 1.00 H new ATOM 0 HB3 LEU A 13 4.814 5.345 -11.860 1.00 1.00 H new ATOM 0 HG LEU A 13 3.812 3.068 -10.088 1.00 1.00 H new ATOM 0 HD11 LEU A 13 5.980 1.965 -10.647 1.00 1.00 H new ATOM 0 HD12 LEU A 13 4.988 2.198 -12.106 1.00 1.00 H new ATOM 0 HD13 LEU A 13 6.356 3.288 -11.777 1.00 1.00 H new ATOM 0 HD21 LEU A 13 5.842 3.584 -8.755 1.00 1.00 H new ATOM 0 HD22 LEU A 13 6.239 4.911 -9.873 1.00 1.00 H new ATOM 0 HD23 LEU A 13 4.772 5.001 -8.870 1.00 1.00 H new TER 245 LEU A 13