USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 SER N :NH3+ 144:sc= 1.18 (180deg=0.353) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0137 USER MOD Single : A 3 THR OG1 : rot -80:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.672 K(o=0.67,f=-0.019) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -134:sc= 0.135 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.596 9.576 0.660 1.00 0.00 N ATOM 2 CA SER A 1 -3.427 8.638 1.783 1.00 0.00 C ATOM 3 C SER A 1 -3.180 7.195 1.314 1.00 0.00 C ATOM 4 O SER A 1 -3.348 6.844 0.145 1.00 0.00 O ATOM 5 CB SER A 1 -4.615 8.735 2.742 1.00 0.00 C ATOM 6 OG SER A 1 -4.336 8.032 3.936 1.00 0.00 O ATOM 0 H1 SER A 1 -4.304 10.295 0.912 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.688 10.040 0.456 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.916 9.056 -0.182 1.00 0.00 H new ATOM 0 HA SER A 1 -2.528 8.931 2.325 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.826 9.780 2.967 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.508 8.325 2.270 1.00 0.00 H new ATOM 0 HG SER A 1 -5.102 8.102 4.543 1.00 0.00 H new ATOM 14 N TRP A 2 -2.672 6.360 2.220 1.00 0.00 N ATOM 15 CA TRP A 2 -2.468 4.930 2.007 1.00 0.00 C ATOM 16 C TRP A 2 -3.750 4.143 1.701 1.00 0.00 C ATOM 17 O TRP A 2 -4.817 4.407 2.249 1.00 0.00 O ATOM 18 CB TRP A 2 -1.783 4.327 3.239 1.00 0.00 C ATOM 19 CG TRP A 2 -0.405 4.824 3.552 1.00 0.00 C ATOM 20 CD1 TRP A 2 -0.084 5.645 4.578 1.00 0.00 C ATOM 21 CD2 TRP A 2 0.850 4.523 2.862 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.279 5.858 4.589 1.00 0.00 N ATOM 23 CE2 TRP A 2 1.904 5.189 3.558 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.214 3.761 1.725 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.247 5.089 3.166 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.560 3.646 1.327 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.574 4.304 2.047 1.00 0.00 C ATOM 0 H TRP A 2 -2.383 6.670 3.148 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.843 4.843 1.119 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.417 4.513 4.106 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.733 3.246 3.106 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.787 6.069 5.280 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.764 6.438 5.274 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.447 3.260 1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.018 5.608 3.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.815 3.049 0.464 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.605 4.206 1.740 1.00 0.00 H new ATOM 38 N THR A 3 -3.577 3.098 0.885 1.00 0.00 N ATOM 39 CA THR A 3 -4.551 2.065 0.513 1.00 0.00 C ATOM 40 C THR A 3 -3.843 0.709 0.434 1.00 0.00 C ATOM 41 O THR A 3 -2.705 0.623 -0.028 1.00 0.00 O ATOM 42 CB THR A 3 -5.217 2.362 -0.843 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.258 2.759 -1.794 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.287 3.449 -0.738 1.00 0.00 C ATOM 0 H THR A 3 -2.678 2.939 0.430 1.00 0.00 H new ATOM 0 HA THR A 3 -5.330 2.052 1.276 1.00 0.00 H new ATOM 0 HB THR A 3 -5.696 1.436 -1.160 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.036 3.704 -1.659 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.727 3.622 -1.720 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.064 3.129 -0.044 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.834 4.372 -0.375 1.00 0.00 H new ATOM 52 N TRP A 4 -4.497 -0.346 0.926 1.00 0.00 N ATOM 53 CA TRP A 4 -4.008 -1.727 0.925 1.00 0.00 C ATOM 54 C TRP A 4 -4.466 -2.502 -0.319 1.00 0.00 C ATOM 55 O TRP A 4 -5.655 -2.777 -0.487 1.00 0.00 O ATOM 56 CB TRP A 4 -4.527 -2.410 2.194 1.00 0.00 C ATOM 57 CG TRP A 4 -4.135 -3.840 2.427 1.00 0.00 C ATOM 58 CD1 TRP A 4 -4.952 -4.901 2.248 1.00 0.00 C ATOM 59 CD2 TRP A 4 -2.872 -4.392 2.918 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.311 -6.052 2.660 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.034 -5.794 3.102 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.603 -3.858 3.221 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.019 -6.616 3.611 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.574 -4.667 3.739 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.782 -6.043 3.944 1.00 0.00 C ATOM 0 H TRP A 4 -5.419 -0.258 1.353 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.918 -1.718 0.904 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.190 -1.826 3.051 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.616 -2.359 2.181 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.953 -4.856 1.845 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.733 -6.981 2.639 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.417 -2.808 3.052 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.186 -7.675 3.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.383 -4.228 3.981 1.00 0.00 H new ATOM 0 HH2 TRP A 4 0.006 -6.656 4.356 1.00 0.00 H new ATOM 76 N GLU A 5 -3.526 -2.911 -1.173 1.00 0.00 N ATOM 77 CA GLU A 5 -3.785 -3.747 -2.349 1.00 0.00 C ATOM 78 C GLU A 5 -3.686 -5.242 -2.003 1.00 0.00 C ATOM 79 O GLU A 5 -2.931 -6.005 -2.608 1.00 0.00 O ATOM 80 CB GLU A 5 -2.860 -3.344 -3.514 1.00 0.00 C ATOM 81 CG GLU A 5 -3.040 -1.882 -3.960 1.00 0.00 C ATOM 82 CD GLU A 5 -4.490 -1.533 -4.308 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.077 -2.258 -5.141 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.990 -0.543 -3.731 1.00 0.00 O ATOM 0 H GLU A 5 -2.542 -2.666 -1.065 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.810 -3.576 -2.679 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.823 -3.500 -3.216 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -3.050 -4.001 -4.363 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.694 -1.221 -3.165 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.409 -1.693 -4.828 1.00 0.00 H new ATOM 91 N GLY A 6 -4.538 -5.701 -1.080 1.00 0.00 N ATOM 92 CA GLY A 6 -4.612 -7.100 -0.647 1.00 0.00 C ATOM 93 C GLY A 6 -3.429 -7.620 0.179 1.00 0.00 C ATOM 94 O GLY A 6 -3.644 -8.401 1.105 1.00 0.00 O ATOM 0 H GLY A 6 -5.209 -5.098 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.522 -7.229 -0.060 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.713 -7.727 -1.533 1.00 0.00 H new ATOM 98 N ASN A 7 -2.200 -7.193 -0.134 1.00 0.00 N ATOM 99 CA ASN A 7 -0.935 -7.621 0.490 1.00 0.00 C ATOM 100 C ASN A 7 0.122 -6.496 0.612 1.00 0.00 C ATOM 101 O ASN A 7 1.184 -6.734 1.184 1.00 0.00 O ATOM 102 CB ASN A 7 -0.377 -8.813 -0.330 1.00 0.00 C ATOM 103 CG ASN A 7 -0.684 -10.207 0.211 1.00 0.00 C ATOM 104 OD1 ASN A 7 0.151 -11.096 0.162 1.00 0.00 O ATOM 105 ND2 ASN A 7 -1.874 -10.477 0.708 1.00 0.00 N ATOM 0 H ASN A 7 -2.049 -6.502 -0.869 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.152 -7.913 1.518 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.771 -8.745 -1.344 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.705 -8.704 -0.400 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.085 -11.417 1.044 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.584 -9.746 0.757 1.00 0.00 H new ATOM 112 N LYS A 8 -0.136 -5.290 0.080 1.00 0.00 N ATOM 113 CA LYS A 8 0.841 -4.195 -0.054 1.00 0.00 C ATOM 114 C LYS A 8 0.155 -2.835 0.090 1.00 0.00 C ATOM 115 O LYS A 8 -0.842 -2.586 -0.586 1.00 0.00 O ATOM 116 CB LYS A 8 1.530 -4.354 -1.425 1.00 0.00 C ATOM 117 CG LYS A 8 2.445 -3.189 -1.849 1.00 0.00 C ATOM 118 CD LYS A 8 3.383 -3.652 -2.976 1.00 0.00 C ATOM 119 CE LYS A 8 4.166 -2.510 -3.637 1.00 0.00 C ATOM 120 NZ LYS A 8 5.366 -2.129 -2.872 1.00 0.00 N ATOM 0 H LYS A 8 -1.058 -5.042 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 8 1.589 -4.243 0.738 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.121 -5.270 -1.411 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.760 -4.483 -2.186 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.843 -2.345 -2.187 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.029 -2.843 -0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.089 -4.379 -2.573 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.796 -4.166 -3.737 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.461 -2.811 -4.642 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.516 -1.642 -3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.858 -1.354 -3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.086 -1.815 -1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.002 -2.948 -2.793 1.00 0.00 H new ATOM 134 N TRP A 9 0.661 -1.956 0.966 1.00 0.00 N ATOM 135 CA TRP A 9 0.198 -0.563 1.036 1.00 0.00 C ATOM 136 C TRP A 9 0.792 0.275 -0.113 1.00 0.00 C ATOM 137 O TRP A 9 1.999 0.236 -0.346 1.00 0.00 O ATOM 138 CB TRP A 9 0.553 0.111 2.376 1.00 0.00 C ATOM 139 CG TRP A 9 -0.035 -0.447 3.643 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.656 -1.151 4.567 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.360 -0.222 4.225 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.144 -1.384 5.666 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.376 -0.783 5.534 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.532 0.454 3.810 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.479 -0.667 6.393 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.643 0.582 4.665 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.620 0.021 5.953 1.00 0.00 C ATOM 0 H TRP A 9 1.393 -2.186 1.638 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.888 -0.602 0.947 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.638 0.092 2.479 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.258 1.158 2.308 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.679 -1.481 4.461 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.142 -1.934 6.476 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.575 0.880 2.818 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.450 -1.102 7.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.520 1.115 4.328 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.478 0.119 6.602 1.00 0.00 H new ATOM 158 N THR A 10 -0.047 1.064 -0.797 1.00 0.00 N ATOM 159 CA THR A 10 0.338 2.100 -1.775 1.00 0.00 C ATOM 160 C THR A 10 -0.403 3.411 -1.464 1.00 0.00 C ATOM 161 O THR A 10 -1.411 3.402 -0.756 1.00 0.00 O ATOM 162 CB THR A 10 0.101 1.618 -3.217 1.00 0.00 C ATOM 163 OG1 THR A 10 0.814 2.457 -4.094 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.362 1.622 -3.663 1.00 0.00 C ATOM 0 H THR A 10 -1.058 0.998 -0.681 1.00 0.00 H new ATOM 0 HA THR A 10 1.407 2.294 -1.689 1.00 0.00 H new ATOM 0 HB THR A 10 0.437 0.582 -3.243 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.673 2.160 -5.017 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.430 1.267 -4.691 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.942 0.966 -3.014 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.758 2.636 -3.602 1.00 0.00 H new ATOM 172 N TRP A 11 0.106 4.558 -1.921 1.00 0.00 N ATOM 173 CA TRP A 11 -0.395 5.904 -1.585 1.00 0.00 C ATOM 174 C TRP A 11 -1.218 6.476 -2.754 1.00 0.00 C ATOM 175 O TRP A 11 -0.694 6.598 -3.862 1.00 0.00 O ATOM 176 CB TRP A 11 0.781 6.816 -1.220 1.00 0.00 C ATOM 177 CG TRP A 11 0.404 8.204 -0.795 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.312 9.282 -1.607 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.121 8.695 0.549 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.009 10.402 -0.854 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.083 10.103 0.490 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.048 8.091 1.817 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.309 10.875 1.642 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.177 8.847 2.982 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.344 10.241 2.897 1.00 0.00 C ATOM 0 H TRP A 11 0.904 4.582 -2.556 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.056 5.842 -0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.347 6.348 -0.415 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.447 6.885 -2.080 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.453 9.270 -2.678 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.129 11.334 -1.244 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.168 7.021 1.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.454 11.942 1.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.222 8.356 3.943 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.499 10.823 3.793 1.00 0.00 H new ATOM 196 N LYS A 12 -2.489 6.838 -2.517 1.00 0.00 N ATOM 197 CA LYS A 12 -3.425 7.318 -3.550 1.00 0.00 C ATOM 198 C LYS A 12 -4.247 8.534 -3.095 1.00 0.00 C ATOM 199 O LYS A 12 -4.419 8.795 -1.915 1.00 0.00 O ATOM 200 CB LYS A 12 -4.403 6.199 -3.949 1.00 0.00 C ATOM 201 CG LYS A 12 -3.770 4.881 -4.419 1.00 0.00 C ATOM 202 CD LYS A 12 -4.883 3.996 -4.998 1.00 0.00 C ATOM 203 CE LYS A 12 -4.448 2.551 -5.237 1.00 0.00 C ATOM 204 NZ LYS A 12 -5.570 1.773 -5.789 1.00 0.00 N ATOM 0 H LYS A 12 -2.904 6.805 -1.586 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.809 7.619 -4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.046 5.985 -3.095 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.046 6.574 -4.746 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.006 5.073 -5.172 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.278 4.377 -3.587 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.734 4.003 -4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.225 4.425 -5.940 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.603 2.526 -5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.110 2.105 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.644 0.866 -5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.454 2.307 -5.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.405 1.596 -6.800 1.00 0.00 H new HETATM 218 N NH2 A 13 -4.841 9.264 -4.029 1.00 0.00 N TER 221 NH2 A 13