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+ 136:sc= 0.016 (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=-0.16) 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 -4.454 -2.870 7.419 1.00 1.00 N ATOM 2 CA GLU A 1 -3.142 -3.575 7.421 1.00 1.00 C ATOM 3 C GLU A 1 -2.167 -2.815 8.313 1.00 1.00 C ATOM 4 O GLU A 1 -2.096 -1.587 8.265 1.00 1.00 O ATOM 5 CB GLU A 1 -2.600 -3.642 5.992 1.00 1.00 C ATOM 6 CG GLU A 1 -1.307 -4.462 5.971 1.00 1.00 C ATOM 7 CD GLU A 1 -0.783 -4.570 4.544 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.533 -4.262 3.633 1.00 1.00 O ATOM 9 OE2 GLU A 1 0.361 -4.960 4.382 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.821 -2.823 6.447 1.00 1.00 H new ATOM 0 H2 GLU A 1 -5.127 -3.388 8.019 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.331 -1.906 7.790 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.265 -4.588 7.803 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -3.340 -4.095 5.332 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.411 -2.636 5.616 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -0.558 -3.992 6.608 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -1.491 -5.457 6.376 1.00 1.00 H new ATOM 18 N LEU A 2 -1.415 -3.549 9.127 1.00 1.00 N ATOM 19 CA LEU A 2 -0.449 -2.924 10.023 1.00 1.00 C ATOM 20 C LEU A 2 0.675 -2.281 9.219 1.00 1.00 C ATOM 21 O LEU A 2 1.109 -1.168 9.521 1.00 1.00 O ATOM 22 CB LEU A 2 0.142 -3.972 10.970 1.00 1.00 C ATOM 23 CG LEU A 2 -0.930 -4.472 11.949 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.385 -5.688 12.705 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.309 -3.364 12.955 1.00 1.00 C ATOM 0 H LEU A 2 -1.455 -4.567 9.185 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.961 -2.157 10.604 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.538 -4.809 10.395 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.977 -3.542 11.523 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.823 -4.748 11.388 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.140 -6.051 13.403 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.138 -6.477 11.995 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.511 -5.402 13.256 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.070 -3.739 13.640 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -0.425 -3.069 13.521 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -1.700 -2.501 12.416 1.00 1.00 H new ATOM 37 N TYR A 3 1.141 -2.985 8.189 1.00 1.00 N ATOM 38 CA TYR A 3 2.215 -2.475 7.339 1.00 1.00 C ATOM 39 C TYR A 3 1.644 -1.712 6.147 1.00 1.00 C ATOM 40 O TYR A 3 0.967 -2.290 5.298 1.00 1.00 O ATOM 41 CB TYR A 3 3.078 -3.632 6.834 1.00 1.00 C ATOM 42 CG TYR A 3 3.796 -4.275 7.997 1.00 1.00 C ATOM 43 CD1 TYR A 3 3.168 -5.282 8.739 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.093 -3.867 8.326 1.00 1.00 C ATOM 45 CE1 TYR A 3 3.839 -5.880 9.813 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.762 -4.465 9.400 1.00 1.00 C ATOM 47 CZ TYR A 3 5.136 -5.471 10.144 1.00 1.00 C ATOM 48 OH TYR A 3 5.799 -6.062 11.201 1.00 1.00 O ATOM 0 H TYR A 3 0.793 -3.906 7.924 1.00 1.00 H new ATOM 0 HA TYR A 3 2.826 -1.796 7.933 1.00 1.00 H new ATOM 0 HB2 TYR A 3 2.455 -4.368 6.326 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.801 -3.268 6.104 1.00 1.00 H new ATOM 0 HD1 TYR A 3 2.167 -5.597 8.484 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.578 -3.091 7.752 1.00 1.00 H new ATOM 0 HE1 TYR A 3 3.355 -6.657 10.386 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.763 -4.149 9.655 1.00 1.00 H new ATOM 0 HH TYR A 3 6.689 -5.662 11.294 1.00 1.00 H new ATOM 58 N GLU A 4 1.929 -0.413 6.086 1.00 1.00 N ATOM 59 CA GLU A 4 1.450 0.425 4.985 1.00 1.00 C ATOM 60 C GLU A 4 2.563 0.618 3.961 1.00 1.00 C ATOM 61 O GLU A 4 3.293 1.609 4.003 1.00 1.00 O ATOM 62 CB GLU A 4 1.001 1.785 5.526 1.00 1.00 C ATOM 63 CG GLU A 4 0.391 2.611 4.392 1.00 1.00 C ATOM 64 CD GLU A 4 -0.122 3.940 4.936 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.229 4.060 6.145 1.00 1.00 O ATOM 66 OE2 GLU A 4 -0.396 4.819 4.137 1.00 1.00 O ATOM 0 H GLU A 4 2.487 0.082 6.782 1.00 1.00 H new ATOM 0 HA GLU A 4 0.604 -0.065 4.504 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.271 1.648 6.323 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.850 2.314 5.959 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.137 2.789 3.618 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.426 2.059 3.927 1.00 1.00 H new ATOM 73 N ASN A 5 2.697 -0.344 3.049 1.00 1.00 N ATOM 74 CA ASN A 5 3.738 -0.281 2.024 1.00 1.00 C ATOM 75 C ASN A 5 3.239 0.464 0.781 1.00 1.00 C ATOM 76 O ASN A 5 2.132 0.992 0.767 1.00 1.00 O ATOM 77 CB ASN A 5 4.177 -1.697 1.656 1.00 1.00 C ATOM 78 CG ASN A 5 4.724 -2.407 2.891 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.585 -1.870 3.587 1.00 1.00 O ATOM 80 ND2 ASN A 5 4.276 -3.594 3.202 1.00 1.00 N ATOM 0 H ASN A 5 2.102 -1.171 2.999 1.00 1.00 H new ATOM 0 HA ASN A 5 4.590 0.269 2.423 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.334 -2.255 1.249 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.940 -1.660 0.879 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.640 -4.077 4.023 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.562 -4.037 2.624 1.00 1.00 H new ATOM 87 N LYS A 6 4.091 0.549 -0.240 1.00 1.00 N ATOM 88 CA LYS A 6 3.765 1.278 -1.473 1.00 1.00 C ATOM 89 C LYS A 6 3.298 0.401 -2.660 1.00 1.00 C ATOM 90 O LYS A 6 2.638 0.917 -3.548 1.00 1.00 O ATOM 91 CB LYS A 6 4.992 2.075 -1.901 1.00 1.00 C ATOM 92 CG LYS A 6 5.497 2.895 -0.708 1.00 1.00 C ATOM 93 CD LYS A 6 6.366 4.046 -1.209 1.00 1.00 C ATOM 94 CE LYS A 6 6.821 4.913 -0.029 1.00 1.00 C ATOM 95 NZ LYS A 6 7.204 6.265 -0.525 1.00 1.00 N ATOM 0 H LYS A 6 5.017 0.121 -0.241 1.00 1.00 H new ATOM 0 HA LYS A 6 2.913 1.912 -1.228 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.774 1.402 -2.253 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.741 2.735 -2.732 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.653 3.284 -0.138 1.00 1.00 H new ATOM 0 HG3 LYS A 6 6.071 2.259 -0.034 1.00 1.00 H new ATOM 0 HD2 LYS A 6 7.234 3.653 -1.738 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.806 4.652 -1.921 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.020 4.997 0.705 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.667 4.445 0.475 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 7.513 6.854 0.275 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 7.982 6.176 -1.210 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 6.385 6.710 -0.987 1.00 1.00 H new ATOM 109 N PRO A 7 3.633 -0.870 -2.732 1.00 1.00 N ATOM 110 CA PRO A 7 3.251 -1.764 -3.859 1.00 1.00 C ATOM 111 C PRO A 7 2.076 -2.663 -3.506 1.00 1.00 C ATOM 112 O PRO A 7 1.511 -3.348 -4.358 1.00 1.00 O ATOM 113 CB PRO A 7 4.509 -2.575 -4.012 1.00 1.00 C ATOM 114 CG PRO A 7 4.929 -2.832 -2.594 1.00 1.00 C ATOM 115 CD PRO A 7 4.390 -1.643 -1.764 1.00 1.00 C ATOM 0 HA PRO A 7 2.928 -1.231 -4.753 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.325 -3.504 -4.552 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.274 -2.030 -4.566 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.522 -3.776 -2.232 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.014 -2.902 -2.516 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.761 -1.981 -0.940 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.200 -1.058 -1.328 1.00 1.00 H new ATOM 123 N ARG A 8 1.689 -2.595 -2.240 1.00 1.00 N ATOM 124 CA ARG A 8 0.546 -3.328 -1.725 1.00 1.00 C ATOM 125 C ARG A 8 -0.558 -2.306 -1.556 1.00 1.00 C ATOM 126 O ARG A 8 -1.736 -2.571 -1.794 1.00 1.00 O ATOM 127 CB ARG A 8 0.926 -4.001 -0.384 1.00 1.00 C ATOM 128 CG ARG A 8 -0.222 -3.960 0.647 1.00 1.00 C ATOM 129 CD ARG A 8 -1.547 -4.504 0.066 1.00 1.00 C ATOM 130 NE ARG A 8 -1.979 -5.673 0.824 1.00 1.00 N ATOM 131 CZ ARG A 8 -3.135 -6.273 0.564 1.00 1.00 C ATOM 132 NH1 ARG A 8 -3.920 -5.798 -0.364 1.00 1.00 N ATOM 133 NH2 ARG A 8 -3.490 -7.331 1.241 1.00 1.00 N ATOM 0 H ARG A 8 2.163 -2.026 -1.539 1.00 1.00 H new ATOM 0 HA ARG A 8 0.221 -4.126 -2.393 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.207 -5.038 -0.569 1.00 1.00 H new ATOM 0 HB3 ARG A 8 1.802 -3.503 0.033 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.057 -4.546 1.523 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.369 -2.934 0.984 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -2.315 -3.731 0.104 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -1.413 -4.769 -0.983 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.382 -6.036 1.567 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -3.645 -4.967 -0.888 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -4.808 -6.257 -0.565 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -2.879 -7.698 1.971 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -4.378 -7.791 1.040 1.00 1.00 H new ATOM 147 N ARG A 9 -0.122 -1.102 -1.175 1.00 1.00 N ATOM 148 CA ARG A 9 -1.012 0.037 -0.992 1.00 1.00 C ATOM 149 C ARG A 9 -0.611 1.209 -1.926 1.00 1.00 C ATOM 150 O ARG A 9 -0.541 2.360 -1.496 1.00 1.00 O ATOM 151 CB ARG A 9 -0.942 0.455 0.490 1.00 1.00 C ATOM 152 CG ARG A 9 -2.052 -0.221 1.326 1.00 1.00 C ATOM 153 CD ARG A 9 -3.451 0.118 0.779 1.00 1.00 C ATOM 154 NE ARG A 9 -4.376 0.357 1.881 1.00 1.00 N ATOM 155 CZ ARG A 9 -4.902 -0.653 2.565 1.00 1.00 C ATOM 156 NH1 ARG A 9 -4.589 -1.882 2.257 1.00 1.00 N ATOM 157 NH2 ARG A 9 -5.731 -0.418 3.545 1.00 1.00 N ATOM 0 H ARG A 9 0.859 -0.894 -0.986 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.034 -0.237 -1.253 1.00 1.00 H new ATOM 0 HB2 ARG A 9 0.034 0.190 0.898 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.036 1.538 0.568 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.909 -1.301 1.319 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -1.977 0.103 2.364 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.397 1.001 0.142 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -3.816 -0.701 0.159 1.00 1.00 H new ATOM 0 HE ARG A 9 -4.623 1.315 2.130 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.941 -2.067 1.491 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.993 -2.658 2.782 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -5.976 0.542 3.787 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -6.134 -1.195 4.069 1.00 1.00 H new ATOM 171 N PRO A 10 -0.343 0.936 -3.181 1.00 1.00 N ATOM 172 CA PRO A 10 0.067 1.973 -4.177 1.00 1.00 C ATOM 173 C PRO A 10 -1.057 2.969 -4.469 1.00 1.00 C ATOM 174 O PRO A 10 -2.238 2.641 -4.362 1.00 1.00 O ATOM 175 CB PRO A 10 0.443 1.157 -5.435 1.00 1.00 C ATOM 176 CG PRO A 10 -0.292 -0.134 -5.286 1.00 1.00 C ATOM 177 CD PRO A 10 -0.396 -0.390 -3.787 1.00 1.00 C ATOM 0 HA PRO A 10 0.891 2.587 -3.813 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.148 1.677 -6.346 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.519 0.995 -5.494 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.281 -0.074 -5.741 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.240 -0.945 -5.784 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.324 -0.903 -3.536 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.421 -1.019 -3.435 1.00 1.00 H new ATOM 185 N TYR A 11 -0.672 4.185 -4.842 1.00 1.00 N ATOM 186 CA TYR A 11 -1.640 5.229 -5.155 1.00 1.00 C ATOM 187 C TYR A 11 -2.438 4.856 -6.399 1.00 1.00 C ATOM 188 O TYR A 11 -3.485 5.440 -6.676 1.00 1.00 O ATOM 189 CB TYR A 11 -0.919 6.558 -5.386 1.00 1.00 C ATOM 190 CG TYR A 11 -1.930 7.642 -5.677 1.00 1.00 C ATOM 191 CD1 TYR A 11 -2.624 8.256 -4.626 1.00 1.00 C ATOM 192 CD2 TYR A 11 -2.170 8.037 -6.999 1.00 1.00 C ATOM 193 CE1 TYR A 11 -3.558 9.263 -4.898 1.00 1.00 C ATOM 194 CE2 TYR A 11 -3.103 9.044 -7.270 1.00 1.00 C ATOM 195 CZ TYR A 11 -3.798 9.658 -6.221 1.00 1.00 C ATOM 196 OH TYR A 11 -4.715 10.652 -6.489 1.00 1.00 O ATOM 0 H TYR A 11 0.303 4.471 -4.935 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.325 5.332 -4.313 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -0.332 6.822 -4.506 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.222 6.465 -6.219 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.439 7.953 -3.606 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.635 7.564 -7.809 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -4.094 9.736 -4.088 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.287 9.348 -8.290 1.00 1.00 H new ATOM 0 HH TYR A 11 -4.759 10.804 -7.456 1.00 1.00 H new ATOM 206 N ILE A 12 -1.936 3.876 -7.142 1.00 1.00 N ATOM 207 CA ILE A 12 -2.610 3.429 -8.355 1.00 1.00 C ATOM 208 C ILE A 12 -3.989 2.879 -8.006 1.00 1.00 C ATOM 209 O ILE A 12 -4.976 3.182 -8.676 1.00 1.00 O ATOM 210 CB ILE A 12 -1.779 2.335 -9.031 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.339 2.831 -9.240 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.402 1.960 -10.380 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.323 4.136 -10.046 1.00 1.00 C ATOM 0 H ILE A 12 -1.071 3.379 -6.928 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.721 4.273 -9.035 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.765 1.453 -8.391 1.00 1.00 H new ATOM 0 HG12 ILE A 12 0.139 2.990 -8.274 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.241 2.069 -9.762 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.804 1.181 -10.853 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.416 1.593 -10.223 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.430 2.838 -11.025 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.707 4.468 -10.181 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.781 3.967 -11.021 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.883 4.902 -9.510 1.00 1.00 H new ATOM 225 N LEU A 13 -4.044 2.073 -6.952 1.00 1.00 N ATOM 226 CA LEU A 13 -5.303 1.484 -6.512 1.00 1.00 C ATOM 227 C LEU A 13 -6.109 2.499 -5.705 1.00 1.00 C ATOM 228 O LEU A 13 -6.854 3.251 -6.312 1.00 1.00 O ATOM 229 CB LEU A 13 -5.024 0.253 -5.646 1.00 1.00 C ATOM 230 CG LEU A 13 -4.331 -0.835 -6.481 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.871 -1.962 -5.550 1.00 1.00 C ATOM 232 CD2 LEU A 13 -5.300 -1.402 -7.538 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.966 2.510 -4.494 1.00 1.00 O ATOM 0 H LEU A 13 -3.235 1.813 -6.388 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.877 1.191 -7.391 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.394 0.529 -4.800 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.958 -0.132 -5.236 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.473 -0.400 -6.993 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.378 -2.739 -6.135 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.173 -1.564 -4.814 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.735 -2.386 -5.038 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.793 -2.171 -8.121 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -6.168 -1.836 -7.041 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -5.625 -0.600 -8.201 1.00 1.00 H new TER 245 LEU A 13