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+ 135:sc= 0.0507 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.445 X(o=-0.44,f=0) 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 -3.649 -0.297 8.633 1.00 1.00 N ATOM 2 CA GLU A 1 -3.077 -1.673 8.642 1.00 1.00 C ATOM 3 C GLU A 1 -1.575 -1.588 8.882 1.00 1.00 C ATOM 4 O GLU A 1 -0.919 -0.639 8.450 1.00 1.00 O ATOM 5 CB GLU A 1 -3.363 -2.346 7.295 1.00 1.00 C ATOM 6 CG GLU A 1 -2.913 -3.810 7.335 1.00 1.00 C ATOM 7 CD GLU A 1 -3.824 -4.614 8.256 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.822 -4.066 8.697 1.00 1.00 O ATOM 9 OE2 GLU A 1 -3.512 -5.766 8.507 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.306 -0.200 7.833 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.159 -0.127 9.523 1.00 1.00 H new ATOM 0 H3 GLU A 1 -2.881 0.398 8.537 1.00 1.00 H new ATOM 0 HA GLU A 1 -3.531 -2.264 9.437 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.428 -2.290 7.070 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.841 -1.818 6.497 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -2.934 -4.233 6.330 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -1.883 -3.872 7.685 1.00 1.00 H new ATOM 18 N LEU A 2 -1.038 -2.582 9.579 1.00 1.00 N ATOM 19 CA LEU A 2 0.387 -2.612 9.879 1.00 1.00 C ATOM 20 C LEU A 2 1.200 -2.802 8.603 1.00 1.00 C ATOM 21 O LEU A 2 2.247 -2.179 8.423 1.00 1.00 O ATOM 22 CB LEU A 2 0.695 -3.752 10.853 1.00 1.00 C ATOM 23 CG LEU A 2 0.146 -3.419 12.248 1.00 1.00 C ATOM 24 CD1 LEU A 2 -1.390 -3.473 12.248 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.697 -4.436 13.254 1.00 1.00 C ATOM 0 H LEU A 2 -1.565 -3.374 9.945 1.00 1.00 H new ATOM 0 HA LEU A 2 0.661 -1.660 10.335 1.00 1.00 H new ATOM 0 HB2 LEU A 2 0.251 -4.679 10.491 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.772 -3.914 10.907 1.00 1.00 H new ATOM 0 HG LEU A 2 0.457 -2.412 12.525 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.762 -3.235 13.244 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -1.780 -2.749 11.532 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -1.719 -4.474 11.968 1.00 1.00 H new ATOM 0 HD21 LEU A 2 0.313 -4.209 14.249 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.385 -5.439 12.965 1.00 1.00 H new ATOM 0 HD23 LEU A 2 1.786 -4.384 13.265 1.00 1.00 H new ATOM 37 N TYR A 3 0.713 -3.672 7.720 1.00 1.00 N ATOM 38 CA TYR A 3 1.403 -3.946 6.463 1.00 1.00 C ATOM 39 C TYR A 3 1.025 -2.918 5.401 1.00 1.00 C ATOM 40 O TYR A 3 0.821 -3.262 4.238 1.00 1.00 O ATOM 41 CB TYR A 3 1.039 -5.347 5.966 1.00 1.00 C ATOM 42 CG TYR A 3 1.545 -6.377 6.946 1.00 1.00 C ATOM 43 CD1 TYR A 3 0.757 -6.747 8.044 1.00 1.00 C ATOM 44 CD2 TYR A 3 2.802 -6.965 6.759 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.225 -7.703 8.951 1.00 1.00 C ATOM 46 CE2 TYR A 3 3.272 -7.920 7.668 1.00 1.00 C ATOM 47 CZ TYR A 3 2.483 -8.290 8.764 1.00 1.00 C ATOM 48 OH TYR A 3 2.946 -9.233 9.659 1.00 1.00 O ATOM 0 H TYR A 3 -0.152 -4.196 7.851 1.00 1.00 H new ATOM 0 HA TYR A 3 2.476 -3.886 6.642 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -0.042 -5.435 5.855 1.00 1.00 H new ATOM 0 HB3 TYR A 3 1.476 -5.520 4.982 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -0.212 -6.294 8.190 1.00 1.00 H new ATOM 0 HD2 TYR A 3 3.410 -6.681 5.912 1.00 1.00 H new ATOM 0 HE1 TYR A 3 0.616 -7.989 9.796 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.243 -8.371 7.524 1.00 1.00 H new ATOM 0 HH TYR A 3 3.834 -9.539 9.381 1.00 1.00 H new ATOM 58 N GLU A 4 0.940 -1.655 5.808 1.00 1.00 N ATOM 59 CA GLU A 4 0.592 -0.587 4.875 1.00 1.00 C ATOM 60 C GLU A 4 1.817 -0.170 4.071 1.00 1.00 C ATOM 61 O GLU A 4 2.545 0.743 4.462 1.00 1.00 O ATOM 62 CB GLU A 4 0.045 0.619 5.647 1.00 1.00 C ATOM 63 CG GLU A 4 -0.412 1.699 4.661 1.00 1.00 C ATOM 64 CD GLU A 4 -1.001 2.881 5.421 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.288 2.721 6.596 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.155 3.931 4.818 1.00 1.00 O ATOM 0 H GLU A 4 1.105 -1.348 6.766 1.00 1.00 H new ATOM 0 HA GLU A 4 -0.172 -0.954 4.190 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -0.790 0.312 6.277 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.814 1.019 6.309 1.00 1.00 H new ATOM 0 HG2 GLU A 4 0.431 2.030 4.054 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.155 1.288 3.978 1.00 1.00 H new ATOM 73 N ASN A 5 2.050 -0.852 2.946 1.00 1.00 N ATOM 74 CA ASN A 5 3.204 -0.549 2.097 1.00 1.00 C ATOM 75 C ASN A 5 2.801 0.335 0.911 1.00 1.00 C ATOM 76 O ASN A 5 1.653 0.761 0.800 1.00 1.00 O ATOM 77 CB ASN A 5 3.830 -1.848 1.599 1.00 1.00 C ATOM 78 CG ASN A 5 4.154 -2.755 2.781 1.00 1.00 C ATOM 79 OD1 ASN A 5 4.003 -3.974 2.689 1.00 1.00 O ATOM 80 ND2 ASN A 5 4.592 -2.232 3.893 1.00 1.00 N ATOM 0 H ASN A 5 1.460 -1.611 2.605 1.00 1.00 H new ATOM 0 HA ASN A 5 3.935 0.001 2.690 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.146 -2.354 0.918 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.738 -1.632 1.036 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.810 -2.833 4.688 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.716 -1.222 3.967 1.00 1.00 H new ATOM 87 N LYS A 6 3.777 0.642 0.054 1.00 1.00 N ATOM 88 CA LYS A 6 3.556 1.521 -1.108 1.00 1.00 C ATOM 89 C LYS A 6 3.360 0.791 -2.458 1.00 1.00 C ATOM 90 O LYS A 6 2.716 1.335 -3.336 1.00 1.00 O ATOM 91 CB LYS A 6 4.743 2.481 -1.243 1.00 1.00 C ATOM 92 CG LYS A 6 4.907 3.312 0.043 1.00 1.00 C ATOM 93 CD LYS A 6 3.955 4.515 0.028 1.00 1.00 C ATOM 94 CE LYS A 6 4.265 5.423 1.220 1.00 1.00 C ATOM 95 NZ LYS A 6 3.407 6.639 1.152 1.00 1.00 N ATOM 0 H LYS A 6 4.733 0.296 0.139 1.00 1.00 H new ATOM 0 HA LYS A 6 2.619 2.040 -0.906 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.655 1.917 -1.439 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.589 3.143 -2.095 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.703 2.690 0.914 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.937 3.657 0.132 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.066 5.069 -0.904 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.921 4.175 0.075 1.00 1.00 H new ATOM 0 HE2 LYS A 6 4.086 4.890 2.154 1.00 1.00 H new ATOM 0 HE3 LYS A 6 5.318 5.706 1.212 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.616 7.257 1.962 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.599 7.150 0.267 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 2.406 6.359 1.180 1.00 1.00 H new ATOM 109 N PRO A 7 3.921 -0.380 -2.672 1.00 1.00 N ATOM 110 CA PRO A 7 3.822 -1.124 -3.961 1.00 1.00 C ATOM 111 C PRO A 7 2.792 -2.243 -3.909 1.00 1.00 C ATOM 112 O PRO A 7 2.431 -2.834 -4.926 1.00 1.00 O ATOM 113 CB PRO A 7 5.213 -1.688 -4.064 1.00 1.00 C ATOM 114 CG PRO A 7 5.545 -2.082 -2.652 1.00 1.00 C ATOM 115 CD PRO A 7 4.701 -1.162 -1.737 1.00 1.00 C ATOM 0 HA PRO A 7 3.504 -0.506 -4.800 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.249 -2.544 -4.737 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.916 -0.950 -4.449 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.308 -3.131 -2.475 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.610 -1.958 -2.453 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.064 -1.738 -1.066 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.332 -0.529 -1.112 1.00 1.00 H new ATOM 123 N ARG A 8 2.288 -2.472 -2.707 1.00 1.00 N ATOM 124 CA ARG A 8 1.245 -3.452 -2.460 1.00 1.00 C ATOM 125 C ARG A 8 -0.014 -2.649 -2.226 1.00 1.00 C ATOM 126 O ARG A 8 -1.121 -3.041 -2.598 1.00 1.00 O ATOM 127 CB ARG A 8 1.631 -4.320 -1.234 1.00 1.00 C ATOM 128 CG ARG A 8 0.420 -4.630 -0.338 1.00 1.00 C ATOM 129 CD ARG A 8 0.856 -5.540 0.808 1.00 1.00 C ATOM 130 NE ARG A 8 1.305 -6.830 0.291 1.00 1.00 N ATOM 131 CZ ARG A 8 0.437 -7.796 0.003 1.00 1.00 C ATOM 132 NH1 ARG A 8 -0.840 -7.600 0.177 1.00 1.00 N ATOM 133 NH2 ARG A 8 0.867 -8.942 -0.452 1.00 1.00 N ATOM 0 H ARG A 8 2.595 -1.978 -1.869 1.00 1.00 H new ATOM 0 HA ARG A 8 1.101 -4.144 -3.290 1.00 1.00 H new ATOM 0 HB2 ARG A 8 2.075 -5.254 -1.578 1.00 1.00 H new ATOM 0 HB3 ARG A 8 2.391 -3.802 -0.649 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.000 -3.705 0.057 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -0.364 -5.112 -0.922 1.00 1.00 H new ATOM 0 HD2 ARG A 8 1.661 -5.067 1.371 1.00 1.00 H new ATOM 0 HD3 ARG A 8 0.027 -5.687 1.500 1.00 1.00 H new ATOM 0 HE ARG A 8 2.302 -6.993 0.148 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -1.175 -6.705 0.534 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.505 -8.341 -0.044 1.00 1.00 H new ATOM 0 HH21 ARG A 8 1.867 -9.095 -0.586 1.00 1.00 H new ATOM 0 HH22 ARG A 8 0.203 -9.684 -0.674 1.00 1.00 H new ATOM 147 N ARG A 9 0.204 -1.485 -1.611 1.00 1.00 N ATOM 148 CA ARG A 9 -0.859 -0.539 -1.308 1.00 1.00 C ATOM 149 C ARG A 9 -0.595 0.835 -1.979 1.00 1.00 C ATOM 150 O ARG A 9 -0.737 1.883 -1.350 1.00 1.00 O ATOM 151 CB ARG A 9 -0.964 -0.423 0.228 1.00 1.00 C ATOM 152 CG ARG A 9 -2.172 -1.230 0.741 1.00 1.00 C ATOM 153 CD ARG A 9 -2.016 -1.505 2.235 1.00 1.00 C ATOM 154 NE ARG A 9 -3.149 -2.282 2.726 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.241 -3.586 2.488 1.00 1.00 C ATOM 156 NH1 ARG A 9 -2.313 -4.189 1.796 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.257 -4.263 2.945 1.00 1.00 N ATOM 0 H ARG A 9 1.128 -1.176 -1.310 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.808 -0.893 -1.712 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.048 -0.791 0.691 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.068 0.623 0.515 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.094 -0.678 0.558 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -2.251 -2.170 0.195 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.088 -2.047 2.417 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -1.948 -0.564 2.780 1.00 1.00 H new ATOM 0 HE ARG A 9 -3.882 -1.817 3.261 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -1.518 -3.659 1.438 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -2.383 -5.190 1.613 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -4.982 -3.792 3.486 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -4.327 -5.264 2.762 1.00 1.00 H new ATOM 171 N PRO A 10 -0.216 0.840 -3.236 1.00 1.00 N ATOM 172 CA PRO A 10 0.074 2.092 -4.003 1.00 1.00 C ATOM 173 C PRO A 10 -1.182 2.937 -4.220 1.00 1.00 C ATOM 174 O PRO A 10 -2.297 2.417 -4.251 1.00 1.00 O ATOM 175 CB PRO A 10 0.651 1.579 -5.342 1.00 1.00 C ATOM 176 CG PRO A 10 0.119 0.193 -5.481 1.00 1.00 C ATOM 177 CD PRO A 10 -0.020 -0.348 -4.061 1.00 1.00 C ATOM 0 HA PRO A 10 0.761 2.751 -3.472 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.337 2.208 -6.175 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.741 1.585 -5.331 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.843 0.194 -5.994 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.794 -0.427 -6.070 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -0.864 -1.033 -3.978 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.870 -0.900 -3.757 1.00 1.00 H new ATOM 185 N TYR A 11 -0.985 4.242 -4.369 1.00 1.00 N ATOM 186 CA TYR A 11 -2.098 5.160 -4.583 1.00 1.00 C ATOM 187 C TYR A 11 -2.759 4.897 -5.932 1.00 1.00 C ATOM 188 O TYR A 11 -3.871 5.357 -6.189 1.00 1.00 O ATOM 189 CB TYR A 11 -1.598 6.605 -4.530 1.00 1.00 C ATOM 190 CG TYR A 11 -2.755 7.551 -4.747 1.00 1.00 C ATOM 191 CD1 TYR A 11 -3.632 7.837 -3.693 1.00 1.00 C ATOM 192 CD2 TYR A 11 -2.952 8.144 -6.001 1.00 1.00 C ATOM 193 CE1 TYR A 11 -4.704 8.715 -3.894 1.00 1.00 C ATOM 194 CE2 TYR A 11 -4.022 9.023 -6.201 1.00 1.00 C ATOM 195 CZ TYR A 11 -4.899 9.308 -5.146 1.00 1.00 C ATOM 196 OH TYR A 11 -5.955 10.174 -5.344 1.00 1.00 O ATOM 0 H TYR A 11 -0.068 4.687 -4.346 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.834 5.000 -3.795 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.129 6.803 -3.566 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.837 6.765 -5.293 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -3.481 7.381 -2.726 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -2.277 7.922 -6.814 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -5.381 8.935 -3.082 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -4.172 9.481 -7.167 1.00 1.00 H new ATOM 0 HH TYR A 11 -5.944 10.497 -6.269 1.00 1.00 H new ATOM 206 N ILE A 12 -2.066 4.159 -6.790 1.00 1.00 N ATOM 207 CA ILE A 12 -2.595 3.845 -8.113 1.00 1.00 C ATOM 208 C ILE A 12 -3.874 3.024 -7.986 1.00 1.00 C ATOM 209 O ILE A 12 -4.857 3.276 -8.683 1.00 1.00 O ATOM 210 CB ILE A 12 -1.549 3.063 -8.916 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.361 3.976 -9.222 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.164 2.578 -10.233 1.00 1.00 C ATOM 213 CD1 ILE A 12 0.801 3.143 -9.766 1.00 1.00 C ATOM 0 H ILE A 12 -1.144 3.769 -6.597 1.00 1.00 H new ATOM 0 HA ILE A 12 -2.825 4.775 -8.633 1.00 1.00 H new ATOM 0 HB ILE A 12 -1.216 2.204 -8.334 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.650 4.734 -9.950 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -0.052 4.503 -8.319 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -1.417 2.023 -10.801 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -3.014 1.930 -10.021 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -2.499 3.436 -10.816 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.646 3.796 -9.983 1.00 1.00 H new ATOM 0 HD12 ILE A 12 1.096 2.402 -9.023 1.00 1.00 H new ATOM 0 HD13 ILE A 12 0.489 2.637 -10.680 1.00 1.00 H new ATOM 225 N LEU A 13 -3.857 2.046 -7.088 1.00 1.00 N ATOM 226 CA LEU A 13 -5.024 1.199 -6.872 1.00 1.00 C ATOM 227 C LEU A 13 -6.055 1.925 -6.014 1.00 1.00 C ATOM 228 O LEU A 13 -5.778 3.043 -5.610 1.00 1.00 O ATOM 229 CB LEU A 13 -4.606 -0.096 -6.174 1.00 1.00 C ATOM 230 CG LEU A 13 -3.658 -0.902 -7.075 1.00 1.00 C ATOM 231 CD1 LEU A 13 -3.134 -2.111 -6.293 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.399 -1.384 -8.338 1.00 1.00 C ATOM 233 OXT LEU A 13 -7.105 1.354 -5.773 1.00 1.00 O ATOM 0 H LEU A 13 -3.054 1.821 -6.501 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.466 0.965 -7.840 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.114 0.134 -5.229 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -5.488 -0.691 -5.937 1.00 1.00 H new ATOM 0 HG LEU A 13 -2.826 -0.267 -7.380 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -2.460 -2.689 -6.925 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -2.597 -1.767 -5.409 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.972 -2.738 -5.988 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -3.714 -1.954 -8.966 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.238 -2.017 -8.048 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.770 -0.522 -8.893 1.00 1.00 H new TER 245 LEU A 13