USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ 170:sc= -2.42! (180deg=-3!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -6.95! C(o=-6.9!,f=-4.5!) USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.0333 (180deg=-0.312) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.088 -3.931 8.834 1.00 1.00 N ATOM 2 CA GLU A 1 -3.040 -3.823 7.781 1.00 1.00 C ATOM 3 C GLU A 1 -1.809 -3.138 8.367 1.00 1.00 C ATOM 4 O GLU A 1 -1.627 -1.930 8.216 1.00 1.00 O ATOM 5 CB GLU A 1 -3.583 -3.011 6.595 1.00 1.00 C ATOM 6 CG GLU A 1 -4.443 -1.851 7.108 1.00 1.00 C ATOM 7 CD GLU A 1 -5.812 -2.360 7.551 1.00 1.00 C ATOM 8 OE1 GLU A 1 -6.291 -3.311 6.954 1.00 1.00 O ATOM 9 OE2 GLU A 1 -6.359 -1.794 8.482 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.983 -4.239 8.403 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.791 -4.625 9.549 1.00 1.00 H new ATOM 0 H3 GLU A 1 -4.223 -3.004 9.286 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.765 -4.818 7.430 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -2.757 -2.626 5.998 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.175 -3.654 5.943 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.943 -1.360 7.943 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.562 -1.103 6.324 1.00 1.00 H new ATOM 18 N LEU A 2 -0.965 -3.920 9.033 1.00 1.00 N ATOM 19 CA LEU A 2 0.248 -3.379 9.634 1.00 1.00 C ATOM 20 C LEU A 2 1.210 -2.898 8.551 1.00 1.00 C ATOM 21 O LEU A 2 1.843 -1.852 8.692 1.00 1.00 O ATOM 22 CB LEU A 2 0.928 -4.448 10.498 1.00 1.00 C ATOM 23 CG LEU A 2 0.170 -4.623 11.825 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.667 -5.894 12.519 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.397 -3.405 12.750 1.00 1.00 C ATOM 0 H LEU A 2 -1.097 -4.922 9.169 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.024 -2.531 10.263 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.957 -5.396 9.960 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.961 -4.162 10.696 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.897 -4.702 11.616 1.00 1.00 H new ATOM 0 HD11 LEU A 2 0.135 -6.026 13.461 1.00 1.00 H new ATOM 0 HD12 LEU A 2 0.485 -6.755 11.876 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.736 -5.807 12.715 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.148 -3.550 13.683 1.00 1.00 H new ATOM 0 HD22 LEU A 2 1.461 -3.304 12.964 1.00 1.00 H new ATOM 0 HD23 LEU A 2 0.038 -2.502 12.257 1.00 1.00 H new ATOM 37 N TYR A 3 1.312 -3.665 7.471 1.00 1.00 N ATOM 38 CA TYR A 3 2.198 -3.301 6.371 1.00 1.00 C ATOM 39 C TYR A 3 1.546 -2.231 5.501 1.00 1.00 C ATOM 40 O TYR A 3 0.964 -2.531 4.459 1.00 1.00 O ATOM 41 CB TYR A 3 2.510 -4.535 5.523 1.00 1.00 C ATOM 42 CG TYR A 3 3.249 -5.549 6.361 1.00 1.00 C ATOM 43 CD1 TYR A 3 2.536 -6.462 7.145 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.649 -5.579 6.351 1.00 1.00 C ATOM 45 CE1 TYR A 3 3.221 -7.404 7.922 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.335 -6.520 7.128 1.00 1.00 C ATOM 47 CZ TYR A 3 4.621 -7.432 7.914 1.00 1.00 C ATOM 48 OH TYR A 3 5.296 -8.359 8.681 1.00 1.00 O ATOM 0 H TYR A 3 0.797 -4.535 7.334 1.00 1.00 H new ATOM 0 HA TYR A 3 3.125 -2.905 6.785 1.00 1.00 H new ATOM 0 HB2 TYR A 3 1.586 -4.969 5.139 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.112 -4.253 4.660 1.00 1.00 H new ATOM 0 HD1 TYR A 3 1.456 -6.440 7.151 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.200 -4.876 5.744 1.00 1.00 H new ATOM 0 HE1 TYR A 3 2.670 -8.109 8.527 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.415 -6.542 7.121 1.00 1.00 H new ATOM 0 HH TYR A 3 6.262 -8.243 8.560 1.00 1.00 H new ATOM 58 N GLU A 4 1.650 -0.979 5.943 1.00 1.00 N ATOM 59 CA GLU A 4 1.067 0.145 5.210 1.00 1.00 C ATOM 60 C GLU A 4 2.123 0.774 4.302 1.00 1.00 C ATOM 61 O GLU A 4 2.468 1.946 4.452 1.00 1.00 O ATOM 62 CB GLU A 4 0.558 1.189 6.209 1.00 1.00 C ATOM 63 CG GLU A 4 -0.291 2.240 5.490 1.00 1.00 C ATOM 64 CD GLU A 4 -0.785 3.281 6.488 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.277 3.299 7.596 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.664 4.048 6.127 1.00 1.00 O ATOM 0 H GLU A 4 2.131 -0.717 6.803 1.00 1.00 H new ATOM 0 HA GLU A 4 0.238 -0.211 4.598 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.033 0.702 6.985 1.00 1.00 H new ATOM 0 HB3 GLU A 4 1.401 1.670 6.705 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.297 2.723 4.709 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.139 1.762 5.001 1.00 1.00 H new ATOM 73 N ASN A 5 2.652 -0.019 3.365 1.00 1.00 N ATOM 74 CA ASN A 5 3.685 0.467 2.444 1.00 1.00 C ATOM 75 C ASN A 5 3.068 0.854 1.081 1.00 1.00 C ATOM 76 O ASN A 5 1.849 0.949 0.960 1.00 1.00 O ATOM 77 CB ASN A 5 4.789 -0.597 2.321 1.00 1.00 C ATOM 78 CG ASN A 5 5.982 -0.051 1.545 1.00 1.00 C ATOM 79 OD1 ASN A 5 6.654 -0.797 0.833 1.00 1.00 O ATOM 80 ND2 ASN A 5 6.291 1.212 1.646 1.00 1.00 N ATOM 0 H ASN A 5 2.385 -0.993 3.224 1.00 1.00 H new ATOM 0 HA ASN A 5 4.139 1.377 2.837 1.00 1.00 H new ATOM 0 HB2 ASN A 5 5.109 -0.912 3.314 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.395 -1.480 1.818 1.00 1.00 H new ATOM 0 HD21 ASN A 5 7.091 1.584 1.134 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.732 1.828 2.237 1.00 1.00 H new ATOM 87 N LYS A 6 3.913 1.139 0.084 1.00 1.00 N ATOM 88 CA LYS A 6 3.437 1.591 -1.243 1.00 1.00 C ATOM 89 C LYS A 6 2.986 0.485 -2.233 1.00 1.00 C ATOM 90 O LYS A 6 2.297 0.802 -3.191 1.00 1.00 O ATOM 91 CB LYS A 6 4.538 2.417 -1.913 1.00 1.00 C ATOM 92 CG LYS A 6 5.225 3.308 -0.874 1.00 1.00 C ATOM 93 CD LYS A 6 4.176 4.143 -0.135 1.00 1.00 C ATOM 94 CE LYS A 6 4.866 5.282 0.618 1.00 1.00 C ATOM 95 NZ LYS A 6 5.305 6.324 -0.354 1.00 1.00 N ATOM 0 H LYS A 6 4.927 1.067 0.163 1.00 1.00 H new ATOM 0 HA LYS A 6 2.536 2.166 -1.027 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.269 1.756 -2.378 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.112 3.031 -2.707 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.781 2.694 -0.165 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.947 3.963 -1.363 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.453 4.547 -0.843 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.622 3.515 0.563 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.183 5.715 1.349 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.724 4.900 1.171 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.441 7.227 0.143 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.201 6.033 -0.794 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 4.579 6.440 -1.090 1.00 1.00 H new ATOM 109 N PRO A 7 3.333 -0.766 -2.059 1.00 1.00 N ATOM 110 CA PRO A 7 2.937 -1.861 -2.982 1.00 1.00 C ATOM 111 C PRO A 7 1.672 -2.504 -2.466 1.00 1.00 C ATOM 112 O PRO A 7 1.034 -3.331 -3.118 1.00 1.00 O ATOM 113 CB PRO A 7 4.118 -2.793 -2.897 1.00 1.00 C ATOM 114 CG PRO A 7 4.556 -2.696 -1.468 1.00 1.00 C ATOM 115 CD PRO A 7 4.094 -1.310 -0.964 1.00 1.00 C ATOM 0 HA PRO A 7 2.724 -1.552 -4.005 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.841 -3.814 -3.161 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.913 -2.492 -3.579 1.00 1.00 H new ATOM 0 HG2 PRO A 7 4.114 -3.494 -0.871 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.638 -2.799 -1.385 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.487 -1.397 -0.063 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.944 -0.674 -0.716 1.00 1.00 H new ATOM 123 N ARG A 8 1.304 -2.021 -1.293 1.00 1.00 N ATOM 124 CA ARG A 8 0.098 -2.403 -0.617 1.00 1.00 C ATOM 125 C ARG A 8 -0.916 -1.319 -0.943 1.00 1.00 C ATOM 126 O ARG A 8 -2.078 -1.578 -1.256 1.00 1.00 O ATOM 127 CB ARG A 8 0.385 -2.432 0.896 1.00 1.00 C ATOM 128 CG ARG A 8 -0.469 -3.482 1.589 1.00 1.00 C ATOM 129 CD ARG A 8 -1.945 -3.097 1.486 1.00 1.00 C ATOM 130 NE ARG A 8 -2.761 -4.017 2.278 1.00 1.00 N ATOM 131 CZ ARG A 8 -3.996 -4.357 1.906 1.00 1.00 C ATOM 132 NH1 ARG A 8 -4.523 -3.848 0.825 1.00 1.00 N ATOM 133 NH2 ARG A 8 -4.685 -5.198 2.629 1.00 1.00 N ATOM 0 H ARG A 8 1.857 -1.335 -0.779 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.269 -3.384 -0.920 1.00 1.00 H new ATOM 0 HB2 ARG A 8 1.440 -2.645 1.066 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.184 -1.451 1.327 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -0.305 -4.458 1.131 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.178 -3.568 2.636 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -2.088 -2.076 1.839 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -2.263 -3.121 0.444 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.376 -4.409 3.137 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -3.990 -3.187 0.260 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -5.468 -4.112 0.545 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -4.279 -5.594 3.477 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -5.630 -5.459 2.346 1.00 1.00 H new ATOM 147 N ARG A 9 -0.414 -0.082 -0.869 1.00 1.00 N ATOM 148 CA ARG A 9 -1.198 1.113 -1.149 1.00 1.00 C ATOM 149 C ARG A 9 -0.603 1.946 -2.306 1.00 1.00 C ATOM 150 O ARG A 9 -0.481 3.167 -2.198 1.00 1.00 O ATOM 151 CB ARG A 9 -1.242 1.941 0.136 1.00 1.00 C ATOM 152 CG ARG A 9 -2.314 1.375 1.103 1.00 1.00 C ATOM 153 CD ARG A 9 -1.831 1.485 2.552 1.00 1.00 C ATOM 154 NE ARG A 9 -1.502 2.869 2.871 1.00 1.00 N ATOM 155 CZ ARG A 9 -2.452 3.750 3.167 1.00 1.00 C ATOM 156 NH1 ARG A 9 -3.705 3.383 3.171 1.00 1.00 N ATOM 157 NH2 ARG A 9 -2.133 4.984 3.450 1.00 1.00 N ATOM 0 H ARG A 9 0.553 0.113 -0.611 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.199 0.822 -1.466 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.265 1.929 0.618 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.468 2.981 -0.101 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.249 1.922 0.981 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.520 0.333 0.859 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -2.604 1.122 3.229 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.956 0.852 2.700 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.526 3.166 2.867 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.955 2.420 2.947 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.434 4.059 3.398 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -1.155 5.272 3.444 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -2.862 5.660 3.677 1.00 1.00 H new ATOM 171 N PRO A 10 -0.234 1.318 -3.391 1.00 1.00 N ATOM 172 CA PRO A 10 0.358 2.015 -4.574 1.00 1.00 C ATOM 173 C PRO A 10 -0.645 2.960 -5.238 1.00 1.00 C ATOM 174 O PRO A 10 -1.856 2.762 -5.143 1.00 1.00 O ATOM 175 CB PRO A 10 0.771 0.863 -5.518 1.00 1.00 C ATOM 176 CG PRO A 10 -0.062 -0.303 -5.095 1.00 1.00 C ATOM 177 CD PRO A 10 -0.332 -0.119 -3.601 1.00 1.00 C ATOM 0 HA PRO A 10 1.200 2.652 -4.302 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.586 1.122 -6.561 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.834 0.641 -5.428 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.995 -0.338 -5.657 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.459 -1.242 -5.283 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.318 -0.495 -3.326 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.396 -0.660 -2.996 1.00 1.00 H new ATOM 185 N TYR A 11 -0.127 3.987 -5.906 1.00 1.00 N ATOM 186 CA TYR A 11 -0.982 4.959 -6.577 1.00 1.00 C ATOM 187 C TYR A 11 -1.925 4.266 -7.555 1.00 1.00 C ATOM 188 O TYR A 11 -2.796 4.901 -8.147 1.00 1.00 O ATOM 189 CB TYR A 11 -0.123 5.975 -7.331 1.00 1.00 C ATOM 190 CG TYR A 11 0.803 6.671 -6.363 1.00 1.00 C ATOM 191 CD1 TYR A 11 0.326 7.722 -5.569 1.00 1.00 C ATOM 192 CD2 TYR A 11 2.140 6.266 -6.257 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.184 8.367 -4.671 1.00 1.00 C ATOM 194 CE2 TYR A 11 2.998 6.912 -5.359 1.00 1.00 C ATOM 195 CZ TYR A 11 2.521 7.962 -4.567 1.00 1.00 C ATOM 196 OH TYR A 11 3.367 8.598 -3.682 1.00 1.00 O ATOM 0 H TYR A 11 0.873 4.166 -5.996 1.00 1.00 H new ATOM 0 HA TYR A 11 -1.576 5.471 -5.821 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.455 5.473 -8.107 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.760 6.705 -7.830 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -0.705 8.035 -5.650 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.509 5.455 -6.868 1.00 1.00 H new ATOM 0 HE1 TYR A 11 0.816 9.177 -4.058 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.029 6.600 -5.278 1.00 1.00 H new ATOM 0 HH TYR A 11 4.258 8.194 -3.734 1.00 1.00 H new ATOM 206 N ILE A 12 -1.748 2.958 -7.719 1.00 1.00 N ATOM 207 CA ILE A 12 -2.593 2.193 -8.628 1.00 1.00 C ATOM 208 C ILE A 12 -4.042 2.213 -8.145 1.00 1.00 C ATOM 209 O ILE A 12 -4.967 2.397 -8.934 1.00 1.00 O ATOM 210 CB ILE A 12 -2.093 0.746 -8.712 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.728 0.722 -9.403 1.00 1.00 C ATOM 212 CG2 ILE A 12 -3.083 -0.099 -9.518 1.00 1.00 C ATOM 213 CD1 ILE A 12 -0.097 -0.662 -9.242 1.00 1.00 C ATOM 0 H ILE A 12 -1.034 2.411 -7.239 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.545 2.647 -9.618 1.00 1.00 H new ATOM 0 HB ILE A 12 -2.005 0.336 -7.706 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.840 0.961 -10.461 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.077 1.482 -8.971 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.723 -1.126 -9.575 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -4.057 -0.082 -9.030 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -3.175 0.309 -10.524 1.00 1.00 H new ATOM 0 HD11 ILE A 12 0.875 -0.678 -9.735 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.029 -0.883 -8.182 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -0.745 -1.412 -9.694 1.00 1.00 H new ATOM 225 N LEU A 13 -4.227 2.028 -6.842 1.00 1.00 N ATOM 226 CA LEU A 13 -5.566 2.028 -6.262 1.00 1.00 C ATOM 227 C LEU A 13 -6.065 3.458 -6.081 1.00 1.00 C ATOM 228 O LEU A 13 -5.972 3.962 -4.974 1.00 1.00 O ATOM 229 CB LEU A 13 -5.551 1.319 -4.904 1.00 1.00 C ATOM 230 CG LEU A 13 -5.243 -0.175 -5.086 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.951 -0.797 -3.716 1.00 1.00 C ATOM 232 CD2 LEU A 13 -6.440 -0.901 -5.733 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.532 4.029 -7.054 1.00 1.00 O ATOM 0 H LEU A 13 -3.473 1.877 -6.172 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.236 1.498 -6.940 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.803 1.775 -4.256 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.516 1.441 -4.412 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.377 -0.281 -5.739 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.731 -1.858 -3.837 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.093 -0.298 -3.265 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.821 -0.678 -3.070 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -6.203 -1.958 -5.854 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -7.317 -0.797 -5.094 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -6.648 -0.462 -6.709 1.00 1.00 H new TER 245 LEU A 13