USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 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 Set 1.1: A 3 THR OG1 : rot 0:sc= -0.765! USER MOD Set 1.2: A 10 THR OG1 : rot 122:sc= 1.07 USER MOD Single : A 1 SER N :NH3+ -163:sc= 0.156 (180deg=0.108) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0216 USER MOD Single : A 6 ASN : amide:sc= -0.415 X(o=-0.41,f=-0.057) USER MOD Single : A 8 LYS NZ :NH3+ -128:sc= -0.235 (180deg=-2.3!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.814 2.807 3.638 1.00 0.00 N ATOM 2 CA SER A 1 6.466 2.656 4.246 1.00 0.00 C ATOM 3 C SER A 1 5.486 2.023 3.263 1.00 0.00 C ATOM 4 O SER A 1 5.782 1.890 2.075 1.00 0.00 O ATOM 5 CB SER A 1 5.966 4.038 4.673 1.00 0.00 C ATOM 6 OG SER A 1 6.072 4.969 3.610 1.00 0.00 O ATOM 0 H1 SER A 1 8.518 2.962 4.388 1.00 0.00 H new ATOM 0 H2 SER A 1 8.055 1.944 3.110 1.00 0.00 H new ATOM 0 H3 SER A 1 7.813 3.621 2.990 1.00 0.00 H new ATOM 0 HA SER A 1 6.536 1.997 5.111 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.928 3.968 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.544 4.389 5.528 1.00 0.00 H new ATOM 0 HG SER A 1 5.745 5.844 3.907 1.00 0.00 H new ATOM 14 N TRP A 2 4.319 1.635 3.765 1.00 0.00 N ATOM 15 CA TRP A 2 3.296 1.016 2.931 1.00 0.00 C ATOM 16 C TRP A 2 2.176 2.001 2.628 1.00 0.00 C ATOM 17 O TRP A 2 1.928 2.924 3.405 1.00 0.00 O ATOM 18 CB TRP A 2 2.742 -0.236 3.617 1.00 0.00 C ATOM 19 CG TRP A 2 3.502 -1.468 3.237 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.533 -2.042 3.923 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.309 -2.263 2.062 1.00 0.00 C ATOM 22 NE1 TRP A 2 4.996 -3.144 3.243 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.259 -3.300 2.097 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.424 -2.199 0.983 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.350 -4.260 1.091 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.513 -3.145 -0.009 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.471 -4.165 0.045 1.00 0.00 C ATOM 0 H TRP A 2 4.058 1.738 4.746 1.00 0.00 H new ATOM 0 HA TRP A 2 3.752 0.723 1.985 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.782 -0.105 4.698 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.693 -0.361 3.350 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.927 -1.683 4.862 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.762 -3.747 3.542 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.681 -1.417 0.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.086 -5.049 1.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.832 -3.101 -0.846 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.518 -4.891 -0.754 1.00 0.00 H new ATOM 38 N THR A 3 1.499 1.811 1.497 1.00 0.00 N ATOM 39 CA THR A 3 0.409 2.708 1.119 1.00 0.00 C ATOM 40 C THR A 3 -0.897 1.942 0.956 1.00 0.00 C ATOM 41 O THR A 3 -0.997 1.027 0.140 1.00 0.00 O ATOM 42 CB THR A 3 0.746 3.454 -0.175 1.00 0.00 C ATOM 43 OG1 THR A 3 0.426 2.667 -1.307 1.00 0.00 O ATOM 44 CG2 THR A 3 2.205 3.844 -0.284 1.00 0.00 C ATOM 0 H THR A 3 1.682 1.056 0.836 1.00 0.00 H new ATOM 0 HA THR A 3 0.284 3.436 1.921 1.00 0.00 H new ATOM 0 HB THR A 3 0.147 4.364 -0.144 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.056 1.808 -1.014 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.372 4.369 -1.225 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.470 4.497 0.548 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.824 2.948 -0.253 1.00 0.00 H new ATOM 52 N TRP A 4 -1.892 2.326 1.744 1.00 0.00 N ATOM 53 CA TRP A 4 -3.199 1.683 1.708 1.00 0.00 C ATOM 54 C TRP A 4 -4.137 2.435 0.767 1.00 0.00 C ATOM 55 O TRP A 4 -4.379 3.629 0.946 1.00 0.00 O ATOM 56 CB TRP A 4 -3.786 1.650 3.120 1.00 0.00 C ATOM 57 CG TRP A 4 -4.900 0.687 3.306 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.073 0.923 3.936 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.928 -0.662 2.885 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.855 -0.209 3.915 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.163 -1.202 3.270 1.00 0.00 C ATOM 62 CE3 TRP A 4 -4.021 -1.454 2.211 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.512 -2.520 2.996 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.356 -2.767 1.935 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.597 -3.289 2.326 1.00 0.00 C ATOM 0 H TRP A 4 -1.818 3.085 2.421 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.086 0.664 1.338 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.991 1.405 3.824 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.141 2.649 3.375 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.355 1.862 4.389 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.791 -0.295 4.312 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.065 -1.055 1.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.467 -2.922 3.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.653 -3.398 1.412 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.836 -4.316 2.095 1.00 0.00 H new ATOM 76 N GLU A 5 -4.655 1.738 -0.240 1.00 0.00 N ATOM 77 CA GLU A 5 -5.555 2.359 -1.205 1.00 0.00 C ATOM 78 C GLU A 5 -6.707 1.432 -1.587 1.00 0.00 C ATOM 79 O GLU A 5 -6.503 0.392 -2.214 1.00 0.00 O ATOM 80 CB GLU A 5 -4.781 2.765 -2.461 1.00 0.00 C ATOM 81 CG GLU A 5 -4.182 4.160 -2.381 1.00 0.00 C ATOM 82 CD GLU A 5 -4.997 5.189 -3.139 1.00 0.00 C ATOM 83 OE1 GLU A 5 -4.455 5.794 -4.088 1.00 0.00 O ATOM 84 OE2 GLU A 5 -6.178 5.390 -2.784 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.468 0.749 -0.408 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.980 3.245 -0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.982 2.045 -2.634 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.448 2.714 -3.321 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.107 4.460 -1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.168 4.139 -2.780 1.00 0.00 H new ATOM 91 N ASN A 6 -7.920 1.834 -1.220 1.00 0.00 N ATOM 92 CA ASN A 6 -9.124 1.066 -1.535 1.00 0.00 C ATOM 93 C ASN A 6 -8.970 -0.420 -1.205 1.00 0.00 C ATOM 94 O ASN A 6 -9.340 -1.281 -2.003 1.00 0.00 O ATOM 95 CB ASN A 6 -9.483 1.241 -3.013 1.00 0.00 C ATOM 96 CG ASN A 6 -10.901 1.741 -3.206 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.167 2.571 -4.076 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.822 1.237 -2.392 1.00 0.00 N ATOM 0 H ASN A 6 -8.098 2.694 -0.700 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.929 1.454 -0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.787 1.943 -3.473 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.363 0.288 -3.529 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.794 1.536 -2.474 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.557 0.551 -1.685 1.00 0.00 H new ATOM 105 N GLY A 7 -8.444 -0.720 -0.021 1.00 0.00 N ATOM 106 CA GLY A 7 -8.282 -2.103 0.380 1.00 0.00 C ATOM 107 C GLY A 7 -7.055 -2.764 -0.223 1.00 0.00 C ATOM 108 O GLY A 7 -6.966 -3.991 -0.257 1.00 0.00 O ATOM 0 H GLY A 7 -8.129 -0.033 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.216 -2.153 1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.169 -2.665 0.088 1.00 0.00 H new ATOM 112 N LYS A 8 -6.107 -1.963 -0.702 1.00 0.00 N ATOM 113 CA LYS A 8 -4.893 -2.509 -1.302 1.00 0.00 C ATOM 114 C LYS A 8 -3.642 -1.796 -0.794 1.00 0.00 C ATOM 115 O LYS A 8 -3.628 -0.577 -0.632 1.00 0.00 O ATOM 116 CB LYS A 8 -4.965 -2.405 -2.826 1.00 0.00 C ATOM 117 CG LYS A 8 -3.762 -3.005 -3.536 1.00 0.00 C ATOM 118 CD LYS A 8 -3.960 -4.488 -3.814 1.00 0.00 C ATOM 119 CE LYS A 8 -3.158 -5.348 -2.851 1.00 0.00 C ATOM 120 NZ LYS A 8 -4.004 -5.888 -1.750 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.154 -0.944 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.825 -3.557 -1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.868 -2.906 -3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.055 -1.355 -3.106 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.592 -2.477 -4.475 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.870 -2.864 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.018 -4.737 -3.731 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.660 -4.710 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.701 -6.174 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.345 -4.758 -2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.563 -5.669 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.948 -5.453 -1.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.093 -6.919 -1.854 1.00 0.00 H new ATOM 134 N TRP A 9 -2.590 -2.572 -0.551 1.00 0.00 N ATOM 135 CA TRP A 9 -1.323 -2.036 -0.068 1.00 0.00 C ATOM 136 C TRP A 9 -0.338 -1.847 -1.217 1.00 0.00 C ATOM 137 O TRP A 9 -0.237 -2.694 -2.104 1.00 0.00 O ATOM 138 CB TRP A 9 -0.722 -2.995 0.949 1.00 0.00 C ATOM 139 CG TRP A 9 -1.162 -2.748 2.338 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.754 -3.639 3.146 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.025 -1.546 3.077 1.00 0.00 C ATOM 142 NE1 TRP A 9 -2.006 -3.075 4.375 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.563 -1.776 4.353 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.500 -0.298 2.778 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.584 -0.791 5.336 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.519 0.679 3.744 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.057 0.431 5.011 1.00 0.00 C ATOM 0 H TRP A 9 -2.592 -3.583 -0.682 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.514 -1.067 0.393 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.985 -4.016 0.671 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.365 -2.922 0.904 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -1.998 -4.655 2.871 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.447 -3.542 5.167 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.083 -0.097 1.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -1.999 -0.982 6.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.112 1.654 3.521 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.057 1.220 5.749 1.00 0.00 H new ATOM 158 N THR A 10 0.400 -0.745 -1.186 1.00 0.00 N ATOM 159 CA THR A 10 1.391 -0.466 -2.216 1.00 0.00 C ATOM 160 C THR A 10 2.739 -0.148 -1.579 1.00 0.00 C ATOM 161 O THR A 10 2.847 0.753 -0.747 1.00 0.00 O ATOM 162 CB THR A 10 0.938 0.691 -3.109 1.00 0.00 C ATOM 163 OG1 THR A 10 -0.431 0.987 -2.893 1.00 0.00 O ATOM 164 CG2 THR A 10 1.118 0.405 -4.583 1.00 0.00 C ATOM 0 H THR A 10 0.331 -0.031 -0.460 1.00 0.00 H new ATOM 0 HA THR A 10 1.497 -1.355 -2.838 1.00 0.00 H new ATOM 0 HB THR A 10 1.570 1.536 -2.835 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.524 1.924 -2.621 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.779 1.263 -5.164 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.172 0.219 -4.792 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.533 -0.473 -4.857 1.00 0.00 H new ATOM 172 N TRP A 11 3.761 -0.902 -1.966 1.00 0.00 N ATOM 173 CA TRP A 11 5.099 -0.710 -1.423 1.00 0.00 C ATOM 174 C TRP A 11 5.882 0.319 -2.230 1.00 0.00 C ATOM 175 O TRP A 11 5.642 0.503 -3.424 1.00 0.00 O ATOM 176 CB TRP A 11 5.852 -2.040 -1.398 1.00 0.00 C ATOM 177 CG TRP A 11 7.249 -1.923 -0.872 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.403 -2.255 -1.522 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.639 -1.434 0.415 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.487 -2.005 -0.715 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.043 -1.500 0.480 1.00 0.00 C ATOM 182 CE3 TRP A 11 6.935 -0.948 1.518 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.755 -1.097 1.606 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.642 -0.548 2.635 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.040 -0.624 2.672 1.00 0.00 C ATOM 0 H TRP A 11 3.688 -1.652 -2.654 1.00 0.00 H new ATOM 0 HA TRP A 11 4.998 -0.334 -0.405 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.299 -2.751 -0.784 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.885 -2.449 -2.408 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.456 -2.655 -2.524 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.462 -2.168 -0.964 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.857 -0.886 1.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.833 -1.156 1.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.108 -0.170 3.494 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.564 -0.303 3.560 1.00 0.00 H new ATOM 196 N LYS A 12 6.824 0.985 -1.568 1.00 0.00 N ATOM 197 CA LYS A 12 7.649 1.995 -2.220 1.00 0.00 C ATOM 198 C LYS A 12 8.664 2.581 -1.243 1.00 0.00 C ATOM 199 O LYS A 12 8.955 1.987 -0.205 1.00 0.00 O ATOM 200 CB LYS A 12 6.772 3.109 -2.797 1.00 0.00 C ATOM 201 CG LYS A 12 6.600 3.029 -4.305 1.00 0.00 C ATOM 202 CD LYS A 12 5.198 3.434 -4.730 1.00 0.00 C ATOM 203 CE LYS A 12 4.808 2.789 -6.050 1.00 0.00 C ATOM 204 NZ LYS A 12 3.463 3.232 -6.509 1.00 0.00 N1+ ATOM 0 H LYS A 12 7.034 0.843 -0.580 1.00 0.00 H new ATOM 0 HA LYS A 12 8.192 1.515 -3.034 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.790 3.068 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.209 4.074 -2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.330 3.678 -4.790 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.804 2.012 -4.642 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.485 3.145 -3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.144 4.519 -4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.550 3.037 -6.809 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.815 1.705 -5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.235 2.770 -7.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.750 2.973 -5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.463 4.264 -6.639 1.00 0.00 H new HETATM 218 N NH2 A 13 9.293 3.687 -1.621 1.00 0.00 N TER 219 NH2 A 13