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+ -162:sc= -0.0422 (180deg=-0.31) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc=-0.00359 K(o=-0.0036,f=-0.91) 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 -4.430 -7.377 10.302 1.00 1.00 N ATOM 2 CA GLU A 1 -3.488 -8.186 9.479 1.00 1.00 C ATOM 3 C GLU A 1 -4.098 -8.426 8.106 1.00 1.00 C ATOM 4 O GLU A 1 -3.395 -8.480 7.097 1.00 1.00 O ATOM 5 CB GLU A 1 -3.221 -9.522 10.176 1.00 1.00 C ATOM 6 CG GLU A 1 -2.183 -10.318 9.384 1.00 1.00 C ATOM 7 CD GLU A 1 -1.888 -11.638 10.089 1.00 1.00 C ATOM 8 OE1 GLU A 1 -2.834 -12.305 10.473 1.00 1.00 O ATOM 9 OE2 GLU A 1 -0.720 -11.961 10.235 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.917 -6.956 11.103 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.841 -6.621 9.717 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.191 -7.989 10.661 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.546 -7.651 9.363 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.863 -9.349 11.191 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.146 -10.092 10.257 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -2.551 -10.509 8.376 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -1.266 -9.737 9.284 1.00 1.00 H new ATOM 18 N LEU A 2 -5.413 -8.578 8.082 1.00 1.00 N ATOM 19 CA LEU A 2 -6.128 -8.820 6.838 1.00 1.00 C ATOM 20 C LEU A 2 -5.996 -7.628 5.897 1.00 1.00 C ATOM 21 O LEU A 2 -5.820 -7.795 4.690 1.00 1.00 O ATOM 22 CB LEU A 2 -7.598 -9.075 7.155 1.00 1.00 C ATOM 23 CG LEU A 2 -7.721 -10.365 7.976 1.00 1.00 C ATOM 24 CD1 LEU A 2 -9.148 -10.481 8.519 1.00 1.00 C ATOM 25 CD2 LEU A 2 -7.391 -11.598 7.107 1.00 1.00 C ATOM 0 H LEU A 2 -6.007 -8.538 8.910 1.00 1.00 H new ATOM 0 HA LEU A 2 -5.698 -9.690 6.342 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -8.013 -8.235 7.711 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -8.172 -9.161 6.232 1.00 1.00 H new ATOM 0 HG LEU A 2 -7.011 -10.328 8.803 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -9.242 -11.396 9.104 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -9.367 -9.622 9.153 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -9.853 -10.508 7.688 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -7.484 -12.502 7.708 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -8.084 -11.647 6.267 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -6.371 -11.516 6.731 1.00 1.00 H new ATOM 37 N TYR A 3 -6.084 -6.425 6.454 1.00 1.00 N ATOM 38 CA TYR A 3 -5.975 -5.214 5.650 1.00 1.00 C ATOM 39 C TYR A 3 -4.520 -4.959 5.268 1.00 1.00 C ATOM 40 O TYR A 3 -3.614 -5.145 6.080 1.00 1.00 O ATOM 41 CB TYR A 3 -6.514 -4.016 6.435 1.00 1.00 C ATOM 42 CG TYR A 3 -7.993 -4.194 6.673 1.00 1.00 C ATOM 43 CD1 TYR A 3 -8.914 -3.802 5.694 1.00 1.00 C ATOM 44 CD2 TYR A 3 -8.447 -4.753 7.874 1.00 1.00 C ATOM 45 CE1 TYR A 3 -10.286 -3.967 5.915 1.00 1.00 C ATOM 46 CE2 TYR A 3 -9.820 -4.919 8.096 1.00 1.00 C ATOM 47 CZ TYR A 3 -10.740 -4.526 7.117 1.00 1.00 C ATOM 48 OH TYR A 3 -12.092 -4.692 7.333 1.00 1.00 O ATOM 0 H TYR A 3 -6.229 -6.263 7.451 1.00 1.00 H new ATOM 0 HA TYR A 3 -6.563 -5.347 4.742 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -5.990 -3.926 7.387 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -6.332 -3.094 5.882 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -8.565 -3.372 4.767 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -7.738 -5.056 8.630 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -10.995 -3.663 5.159 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -10.169 -5.350 9.023 1.00 1.00 H new ATOM 0 HH TYR A 3 -12.235 -5.094 8.215 1.00 1.00 H new ATOM 58 N GLU A 4 -4.304 -4.540 4.024 1.00 1.00 N ATOM 59 CA GLU A 4 -2.953 -4.268 3.537 1.00 1.00 C ATOM 60 C GLU A 4 -2.529 -2.845 3.885 1.00 1.00 C ATOM 61 O GLU A 4 -3.281 -1.893 3.678 1.00 1.00 O ATOM 62 CB GLU A 4 -2.900 -4.460 2.021 1.00 1.00 C ATOM 63 CG GLU A 4 -3.096 -5.939 1.685 1.00 1.00 C ATOM 64 CD GLU A 4 -3.142 -6.129 0.173 1.00 1.00 C ATOM 65 OE1 GLU A 4 -3.022 -5.142 -0.532 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.301 -7.261 -0.257 1.00 1.00 O ATOM 0 H GLU A 4 -5.042 -4.382 3.338 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.267 -4.965 4.019 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -3.674 -3.862 1.541 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -1.942 -4.112 1.633 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -2.282 -6.528 2.109 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -4.020 -6.303 2.134 1.00 1.00 H new ATOM 73 N ASN A 5 -1.313 -2.709 4.413 1.00 1.00 N ATOM 74 CA ASN A 5 -0.783 -1.398 4.788 1.00 1.00 C ATOM 75 C ASN A 5 0.029 -0.805 3.641 1.00 1.00 C ATOM 76 O ASN A 5 1.127 -1.274 3.340 1.00 1.00 O ATOM 77 CB ASN A 5 0.105 -1.531 6.026 1.00 1.00 C ATOM 78 CG ASN A 5 0.557 -0.151 6.492 1.00 1.00 C ATOM 79 OD1 ASN A 5 -0.204 0.813 6.409 1.00 1.00 O ATOM 80 ND2 ASN A 5 1.759 0.002 6.980 1.00 1.00 N ATOM 0 H ASN A 5 -0.678 -3.487 4.590 1.00 1.00 H new ATOM 0 HA ASN A 5 -1.620 -0.736 5.010 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.442 -2.033 6.824 1.00 1.00 H new ATOM 0 HB3 ASN A 5 0.973 -2.149 5.797 1.00 1.00 H new ATOM 0 HD21 ASN A 5 2.069 0.922 7.293 1.00 1.00 H new ATOM 0 HD22 ASN A 5 2.388 -0.798 7.048 1.00 1.00 H new ATOM 87 N LYS A 6 -0.513 0.229 3.006 1.00 1.00 N ATOM 88 CA LYS A 6 0.178 0.874 1.896 1.00 1.00 C ATOM 89 C LYS A 6 1.530 1.411 2.358 1.00 1.00 C ATOM 90 O LYS A 6 1.681 1.778 3.524 1.00 1.00 O ATOM 91 CB LYS A 6 -0.649 2.054 1.360 1.00 1.00 C ATOM 92 CG LYS A 6 -1.952 1.556 0.676 1.00 1.00 C ATOM 93 CD LYS A 6 -3.143 1.656 1.649 1.00 1.00 C ATOM 94 CE LYS A 6 -3.693 3.089 1.666 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.612 3.281 0.509 1.00 1.00 N ATOM 0 H LYS A 6 -1.420 0.635 3.238 1.00 1.00 H new ATOM 0 HA LYS A 6 0.316 0.131 1.111 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.899 2.729 2.179 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -0.055 2.625 0.646 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -2.152 2.150 -0.216 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -1.827 0.524 0.349 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.927 0.961 1.349 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.828 1.367 2.652 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -4.223 3.276 2.600 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -2.873 3.805 1.616 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -4.985 4.252 0.520 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.093 3.119 -0.377 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -5.400 2.606 0.576 1.00 1.00 H new ATOM 109 N PRO A 7 2.504 1.506 1.483 1.00 1.00 N ATOM 110 CA PRO A 7 3.833 2.057 1.836 1.00 1.00 C ATOM 111 C PRO A 7 3.803 3.563 1.616 1.00 1.00 C ATOM 112 O PRO A 7 2.854 4.230 2.026 1.00 1.00 O ATOM 113 CB PRO A 7 4.733 1.353 0.831 1.00 1.00 C ATOM 114 CG PRO A 7 3.918 1.399 -0.409 1.00 1.00 C ATOM 115 CD PRO A 7 2.479 1.114 0.053 1.00 1.00 C ATOM 0 HA PRO A 7 4.154 1.904 2.866 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.687 1.866 0.710 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.957 0.330 1.133 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.992 2.372 -0.894 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.256 0.656 -1.132 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.751 1.696 -0.512 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.215 0.064 -0.073 1.00 1.00 H new ATOM 123 N ARG A 8 4.798 4.098 0.919 1.00 1.00 N ATOM 124 CA ARG A 8 4.797 5.521 0.614 1.00 1.00 C ATOM 125 C ARG A 8 3.948 5.741 -0.625 1.00 1.00 C ATOM 126 O ARG A 8 2.768 6.084 -0.536 1.00 1.00 O ATOM 127 CB ARG A 8 6.226 6.024 0.388 1.00 1.00 C ATOM 128 CG ARG A 8 6.207 7.536 0.149 1.00 1.00 C ATOM 129 CD ARG A 8 7.635 8.030 -0.086 1.00 1.00 C ATOM 130 NE ARG A 8 7.660 9.489 -0.167 1.00 1.00 N ATOM 131 CZ ARG A 8 7.433 10.123 -1.314 1.00 1.00 C ATOM 132 NH1 ARG A 8 7.172 9.442 -2.396 1.00 1.00 N ATOM 133 NH2 ARG A 8 7.470 11.426 -1.359 1.00 1.00 N ATOM 0 H ARG A 8 5.600 3.580 0.561 1.00 1.00 H new ATOM 0 HA ARG A 8 4.381 6.081 1.452 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.846 5.790 1.254 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.670 5.516 -0.468 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.582 7.771 -0.713 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.771 8.046 1.008 1.00 1.00 H new ATOM 0 HD2 ARG A 8 8.282 7.693 0.724 1.00 1.00 H new ATOM 0 HD3 ARG A 8 8.028 7.601 -1.008 1.00 1.00 H new ATOM 0 HE ARG A 8 7.856 10.032 0.674 1.00 1.00 H new ATOM 0 HH11 ARG A 8 7.142 8.423 -2.362 1.00 1.00 H new ATOM 0 HH12 ARG A 8 6.998 9.929 -3.275 1.00 1.00 H new ATOM 0 HH21 ARG A 8 7.673 11.960 -0.514 1.00 1.00 H new ATOM 0 HH22 ARG A 8 7.296 11.911 -2.239 1.00 1.00 H new ATOM 147 N ARG A 9 4.553 5.491 -1.782 1.00 1.00 N ATOM 148 CA ARG A 9 3.855 5.603 -3.057 1.00 1.00 C ATOM 149 C ARG A 9 3.382 4.194 -3.453 1.00 1.00 C ATOM 150 O ARG A 9 4.210 3.342 -3.774 1.00 1.00 O ATOM 151 CB ARG A 9 4.791 6.193 -4.151 1.00 1.00 C ATOM 152 CG ARG A 9 6.269 6.108 -3.729 1.00 1.00 C ATOM 153 CD ARG A 9 6.733 4.648 -3.722 1.00 1.00 C ATOM 154 NE ARG A 9 8.176 4.581 -3.517 1.00 1.00 N ATOM 155 CZ ARG A 9 8.799 3.415 -3.383 1.00 1.00 C ATOM 156 NH1 ARG A 9 8.125 2.301 -3.451 1.00 1.00 N ATOM 157 NH2 ARG A 9 10.089 3.386 -3.187 1.00 1.00 N ATOM 0 H ARG A 9 5.530 5.208 -1.862 1.00 1.00 H new ATOM 0 HA ARG A 9 3.005 6.278 -2.962 1.00 1.00 H new ATOM 0 HB2 ARG A 9 4.646 5.653 -5.086 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.524 7.233 -4.339 1.00 1.00 H new ATOM 0 HG2 ARG A 9 6.885 6.690 -4.415 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.398 6.543 -2.738 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.220 4.099 -2.932 1.00 1.00 H new ATOM 0 HD3 ARG A 9 6.469 4.170 -4.665 1.00 1.00 H new ATOM 0 HE ARG A 9 8.716 5.445 -3.476 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.117 2.323 -3.607 1.00 1.00 H new ATOM 0 HH12 ARG A 9 8.605 1.407 -3.348 1.00 1.00 H new ATOM 0 HH21 ARG A 9 10.617 4.257 -3.137 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.569 2.492 -3.084 1.00 1.00 H new ATOM 171 N PRO A 10 2.101 3.898 -3.410 1.00 1.00 N ATOM 172 CA PRO A 10 1.618 2.532 -3.744 1.00 1.00 C ATOM 173 C PRO A 10 1.650 2.266 -5.251 1.00 1.00 C ATOM 174 O PRO A 10 0.656 1.851 -5.845 1.00 1.00 O ATOM 175 CB PRO A 10 0.188 2.508 -3.187 1.00 1.00 C ATOM 176 CG PRO A 10 -0.272 3.930 -3.251 1.00 1.00 C ATOM 177 CD PRO A 10 0.979 4.798 -3.060 1.00 1.00 C ATOM 0 HA PRO A 10 2.246 1.750 -3.318 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.456 1.857 -3.779 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.168 2.132 -2.164 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.749 4.141 -4.208 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -1.009 4.135 -2.475 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.957 5.676 -3.705 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.062 5.158 -2.034 1.00 1.00 H new ATOM 185 N TYR A 11 2.807 2.512 -5.858 1.00 1.00 N ATOM 186 CA TYR A 11 2.971 2.302 -7.293 1.00 1.00 C ATOM 187 C TYR A 11 1.780 2.864 -8.062 1.00 1.00 C ATOM 188 O TYR A 11 0.972 2.114 -8.609 1.00 1.00 O ATOM 189 CB TYR A 11 3.104 0.807 -7.588 1.00 1.00 C ATOM 190 CG TYR A 11 4.276 0.242 -6.821 1.00 1.00 C ATOM 191 CD1 TYR A 11 5.554 0.244 -7.393 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.082 -0.284 -5.539 1.00 1.00 C ATOM 193 CE1 TYR A 11 6.639 -0.281 -6.681 1.00 1.00 C ATOM 194 CE2 TYR A 11 5.167 -0.809 -4.827 1.00 1.00 C ATOM 195 CZ TYR A 11 6.446 -0.808 -5.398 1.00 1.00 C ATOM 196 OH TYR A 11 7.515 -1.326 -4.697 1.00 1.00 O ATOM 0 H TYR A 11 3.641 2.855 -5.382 1.00 1.00 H new ATOM 0 HA TYR A 11 3.874 2.822 -7.613 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.188 0.288 -7.307 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.245 0.648 -8.657 1.00 1.00 H new ATOM 0 HD1 TYR A 11 5.703 0.650 -8.383 1.00 1.00 H new ATOM 0 HD2 TYR A 11 3.096 -0.285 -5.099 1.00 1.00 H new ATOM 0 HE1 TYR A 11 7.625 -0.280 -7.121 1.00 1.00 H new ATOM 0 HE2 TYR A 11 5.018 -1.215 -3.837 1.00 1.00 H new ATOM 0 HH TYR A 11 7.208 -1.649 -3.824 1.00 1.00 H new ATOM 206 N ILE A 12 1.680 4.189 -8.103 1.00 1.00 N ATOM 207 CA ILE A 12 0.585 4.840 -8.813 1.00 1.00 C ATOM 208 C ILE A 12 0.711 4.607 -10.315 1.00 1.00 C ATOM 209 O ILE A 12 -0.278 4.351 -11.001 1.00 1.00 O ATOM 210 CB ILE A 12 0.590 6.343 -8.521 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.674 6.980 -9.103 1.00 1.00 C ATOM 212 CG2 ILE A 12 1.825 6.986 -9.157 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.805 8.416 -8.593 1.00 1.00 C ATOM 0 H ILE A 12 2.338 4.828 -7.657 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.355 4.410 -8.468 1.00 1.00 H new ATOM 0 HB ILE A 12 0.614 6.502 -7.443 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.629 6.973 -10.192 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.551 6.400 -8.816 1.00 1.00 H new ATOM 0 HG21 ILE A 12 1.827 8.056 -8.948 1.00 1.00 H new ATOM 0 HG22 ILE A 12 2.725 6.534 -8.741 1.00 1.00 H new ATOM 0 HG23 ILE A 12 1.804 6.827 -10.235 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.705 8.869 -9.008 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.870 8.411 -7.505 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.067 8.993 -8.902 1.00 1.00 H new ATOM 225 N LEU A 13 1.939 4.697 -10.818 1.00 1.00 N ATOM 226 CA LEU A 13 2.190 4.495 -12.241 1.00 1.00 C ATOM 227 C LEU A 13 1.563 3.187 -12.712 1.00 1.00 C ATOM 228 O LEU A 13 1.353 3.049 -13.907 1.00 1.00 O ATOM 229 CB LEU A 13 3.698 4.464 -12.504 1.00 1.00 C ATOM 230 CG LEU A 13 4.352 5.737 -11.957 1.00 1.00 C ATOM 231 CD1 LEU A 13 5.869 5.648 -12.156 1.00 1.00 C ATOM 232 CD2 LEU A 13 3.809 6.970 -12.699 1.00 1.00 C ATOM 233 OXT LEU A 13 1.301 2.343 -11.872 1.00 1.00 O ATOM 0 H LEU A 13 2.770 4.907 -10.266 1.00 1.00 H new ATOM 0 HA LEU A 13 1.741 5.321 -12.793 1.00 1.00 H new ATOM 0 HB2 LEU A 13 4.140 3.587 -12.032 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.887 4.379 -13.574 1.00 1.00 H new ATOM 0 HG LEU A 13 4.122 5.833 -10.896 1.00 1.00 H new ATOM 0 HD11 LEU A 13 6.340 6.551 -11.769 1.00 1.00 H new ATOM 0 HD12 LEU A 13 6.256 4.780 -11.623 1.00 1.00 H new ATOM 0 HD13 LEU A 13 6.091 5.550 -13.219 1.00 1.00 H new ATOM 0 HD21 LEU A 13 4.280 7.870 -12.303 1.00 1.00 H new ATOM 0 HD22 LEU A 13 4.032 6.882 -13.762 1.00 1.00 H new ATOM 0 HD23 LEU A 13 2.730 7.033 -12.558 1.00 1.00 H new TER 245 LEU A 13