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 Set 1.1: A 1 SER OG : rot 180:sc= 0.488 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 149:sc= 0.266 (180deg=-1.37!) USER MOD Single : A 1 SER N :NH3+ -136:sc= 0.0656 (180deg=-0.365) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0.846 K(o=0.85,f=-0.029) 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 ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.790 9.328 0.173 1.00 0.00 N ATOM 2 CA SER A 1 -3.475 8.596 1.419 1.00 0.00 C ATOM 3 C SER A 1 -3.168 7.120 1.152 1.00 0.00 C ATOM 4 O SER A 1 -3.270 6.655 0.016 1.00 0.00 O ATOM 5 CB SER A 1 -4.553 8.811 2.490 1.00 0.00 C ATOM 6 OG SER A 1 -5.845 8.516 2.007 1.00 0.00 O ATOM 0 H1 SER A 1 -3.296 10.243 0.174 1.00 0.00 H new ATOM 0 H2 SER A 1 -3.479 8.768 -0.647 1.00 0.00 H new ATOM 0 H3 SER A 1 -4.816 9.488 0.114 1.00 0.00 H new ATOM 0 HA SER A 1 -2.557 9.018 1.828 1.00 0.00 H new ATOM 0 HB2 SER A 1 -4.337 8.182 3.353 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.522 9.845 2.833 1.00 0.00 H new ATOM 0 HG SER A 1 -6.502 8.664 2.719 1.00 0.00 H new ATOM 14 N TRP A 2 -2.701 6.378 2.166 1.00 0.00 N ATOM 15 CA TRP A 2 -2.337 4.966 2.009 1.00 0.00 C ATOM 16 C TRP A 2 -3.567 4.052 1.986 1.00 0.00 C ATOM 17 O TRP A 2 -4.472 4.197 2.805 1.00 0.00 O ATOM 18 CB TRP A 2 -1.376 4.523 3.122 1.00 0.00 C ATOM 19 CG TRP A 2 -0.030 5.179 3.163 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.375 6.108 4.059 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.133 4.891 2.326 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.713 6.395 3.851 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.233 5.665 2.801 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.374 4.028 1.233 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.511 5.586 2.225 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.643 3.951 0.633 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.709 4.727 1.127 1.00 0.00 C ATOM 0 H TRP A 2 -2.566 6.738 3.111 1.00 0.00 H new ATOM 0 HA TRP A 2 -1.836 4.874 1.046 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.866 4.696 4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.225 3.447 3.030 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.249 6.556 4.818 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.249 7.063 4.405 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.569 3.417 0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.328 6.174 2.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.801 3.294 -0.210 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.682 4.663 0.662 1.00 0.00 H new ATOM 38 N THR A 3 -3.587 3.100 1.047 1.00 0.00 N ATOM 39 CA THR A 3 -4.587 2.025 0.962 1.00 0.00 C ATOM 40 C THR A 3 -3.913 0.688 0.640 1.00 0.00 C ATOM 41 O THR A 3 -2.787 0.644 0.136 1.00 0.00 O ATOM 42 CB THR A 3 -5.696 2.407 -0.028 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.793 1.543 0.134 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.279 2.350 -1.497 1.00 0.00 C ATOM 0 H THR A 3 -2.890 3.053 0.304 1.00 0.00 H new ATOM 0 HA THR A 3 -5.070 1.895 1.931 1.00 0.00 H new ATOM 0 HB THR A 3 -5.943 3.443 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.500 1.790 -0.498 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.122 2.635 -2.126 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.451 3.038 -1.667 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.966 1.336 -1.747 1.00 0.00 H new ATOM 52 N TRP A 4 -4.543 -0.404 1.072 1.00 0.00 N ATOM 53 CA TRP A 4 -3.989 -1.759 1.036 1.00 0.00 C ATOM 54 C TRP A 4 -4.331 -2.469 -0.289 1.00 0.00 C ATOM 55 O TRP A 4 -5.488 -2.750 -0.601 1.00 0.00 O ATOM 56 CB TRP A 4 -4.467 -2.488 2.303 1.00 0.00 C ATOM 57 CG TRP A 4 -4.058 -3.921 2.530 1.00 0.00 C ATOM 58 CD1 TRP A 4 -4.827 -4.992 2.234 1.00 0.00 C ATOM 59 CD2 TRP A 4 -2.882 -4.471 3.213 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.212 -6.147 2.678 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.039 -5.879 3.345 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.696 -3.933 3.744 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.100 -6.689 4.006 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.737 -4.721 4.400 1.00 0.00 C ATOM 65 CH2 TRP A 4 -0.943 -6.101 4.543 1.00 0.00 C ATOM 0 H TRP A 4 -5.482 -0.370 1.469 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.899 -1.748 1.049 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.125 -1.910 3.162 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.556 -2.454 2.309 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.779 -4.951 1.727 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.583 -7.085 2.529 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.516 -2.873 3.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.266 -7.752 4.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.159 -4.265 4.794 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.216 -6.708 5.063 1.00 0.00 H new ATOM 76 N GLU A 5 -3.313 -2.704 -1.122 1.00 0.00 N ATOM 77 CA GLU A 5 -3.398 -3.331 -2.440 1.00 0.00 C ATOM 78 C GLU A 5 -3.322 -4.859 -2.265 1.00 0.00 C ATOM 79 O GLU A 5 -2.443 -5.551 -2.777 1.00 0.00 O ATOM 80 CB GLU A 5 -2.271 -2.725 -3.313 1.00 0.00 C ATOM 81 CG GLU A 5 -2.151 -3.182 -4.778 1.00 0.00 C ATOM 82 CD GLU A 5 -0.937 -2.518 -5.437 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.054 -1.325 -5.797 1.00 0.00 O ATOM 84 OE2 GLU A 5 0.098 -3.211 -5.557 1.00 0.00 O ATOM 0 H GLU A 5 -2.356 -2.447 -0.880 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.341 -3.136 -2.950 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.397 -1.642 -3.313 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.321 -2.935 -2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.051 -4.267 -4.822 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.058 -2.923 -5.324 1.00 0.00 H new ATOM 91 N GLY A 6 -4.291 -5.406 -1.520 1.00 0.00 N ATOM 92 CA GLY A 6 -4.437 -6.846 -1.295 1.00 0.00 C ATOM 93 C GLY A 6 -3.517 -7.424 -0.208 1.00 0.00 C ATOM 94 O GLY A 6 -3.992 -8.109 0.698 1.00 0.00 O ATOM 0 H GLY A 6 -5.006 -4.850 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.472 -7.054 -1.024 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -4.242 -7.368 -2.232 1.00 0.00 H new ATOM 98 N ASN A 7 -2.211 -7.129 -0.292 1.00 0.00 N ATOM 99 CA ASN A 7 -1.163 -7.647 0.607 1.00 0.00 C ATOM 100 C ASN A 7 -0.035 -6.621 0.899 1.00 0.00 C ATOM 101 O ASN A 7 0.965 -6.952 1.547 1.00 0.00 O ATOM 102 CB ASN A 7 -0.623 -8.961 -0.003 1.00 0.00 C ATOM 103 CG ASN A 7 -0.127 -9.982 1.016 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.673 -11.063 1.148 1.00 0.00 O ATOM 105 ND2 ASN A 7 0.936 -9.693 1.735 1.00 0.00 N ATOM 0 H ASN A 7 -1.841 -6.504 -1.009 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.601 -7.842 1.586 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -1.411 -9.419 -0.601 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.194 -8.721 -0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.301 -10.373 2.401 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.395 -8.789 1.626 1.00 0.00 H new ATOM 112 N LYS A 8 -0.180 -5.368 0.440 1.00 0.00 N ATOM 113 CA LYS A 8 0.857 -4.340 0.492 1.00 0.00 C ATOM 114 C LYS A 8 0.199 -2.951 0.628 1.00 0.00 C ATOM 115 O LYS A 8 -0.960 -2.819 0.245 1.00 0.00 O ATOM 116 CB LYS A 8 1.698 -4.463 -0.792 1.00 0.00 C ATOM 117 CG LYS A 8 3.032 -3.709 -0.710 1.00 0.00 C ATOM 118 CD LYS A 8 3.934 -4.036 -1.910 1.00 0.00 C ATOM 119 CE LYS A 8 3.345 -3.648 -3.274 1.00 0.00 C ATOM 120 NZ LYS A 8 3.232 -2.188 -3.431 1.00 0.00 N ATOM 0 H LYS A 8 -1.046 -5.039 0.013 1.00 0.00 H new ATOM 0 HA LYS A 8 1.509 -4.469 1.356 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.894 -5.516 -0.992 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.122 -4.081 -1.635 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.844 -2.636 -0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.545 -3.972 0.215 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.888 -3.524 -1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.144 -5.106 -1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.974 -4.050 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.360 -4.102 -3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.830 -1.969 -4.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.611 -1.806 -2.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.175 -1.756 -3.350 1.00 0.00 H new ATOM 134 N TRP A 9 0.897 -1.893 1.065 1.00 0.00 N ATOM 135 CA TRP A 9 0.355 -0.518 1.009 1.00 0.00 C ATOM 136 C TRP A 9 0.749 0.197 -0.293 1.00 0.00 C ATOM 137 O TRP A 9 1.871 0.041 -0.772 1.00 0.00 O ATOM 138 CB TRP A 9 0.806 0.327 2.214 1.00 0.00 C ATOM 139 CG TRP A 9 0.239 -0.075 3.542 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.898 -0.772 4.489 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.083 0.208 4.099 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.096 -0.912 5.600 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.135 -0.322 5.415 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.240 0.868 3.635 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.271 -0.217 6.226 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.385 0.995 4.440 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.407 0.442 5.731 1.00 0.00 C ATOM 0 H TRP A 9 1.835 -1.957 1.461 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.730 -0.618 1.040 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.893 0.285 2.277 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.538 1.367 2.025 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.901 -1.161 4.392 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.379 -1.393 6.454 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.246 1.285 2.639 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.273 -0.638 7.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.251 1.520 4.065 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.295 0.524 6.341 1.00 0.00 H new ATOM 158 N THR A 10 -0.152 1.046 -0.803 1.00 0.00 N ATOM 159 CA THR A 10 0.061 1.974 -1.930 1.00 0.00 C ATOM 160 C THR A 10 -0.560 3.359 -1.652 1.00 0.00 C ATOM 161 O THR A 10 -1.548 3.448 -0.920 1.00 0.00 O ATOM 162 CB THR A 10 -0.479 1.327 -3.214 1.00 0.00 C ATOM 163 OG1 THR A 10 0.060 2.010 -4.314 1.00 0.00 O ATOM 164 CG2 THR A 10 -2.002 1.344 -3.366 1.00 0.00 C ATOM 0 H THR A 10 -1.097 1.111 -0.425 1.00 0.00 H new ATOM 0 HA THR A 10 1.128 2.155 -2.058 1.00 0.00 H new ATOM 0 HB THR A 10 -0.184 0.279 -3.160 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.273 1.609 -5.144 1.00 0.00 H new ATOM 0 HG21 THR A 10 -2.279 0.864 -4.304 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.457 0.806 -2.534 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.356 2.375 -3.368 1.00 0.00 H new ATOM 172 N TRP A 11 0.024 4.450 -2.186 1.00 0.00 N ATOM 173 CA TRP A 11 -0.474 5.829 -1.994 1.00 0.00 C ATOM 174 C TRP A 11 -1.484 6.226 -3.086 1.00 0.00 C ATOM 175 O TRP A 11 -1.243 6.037 -4.280 1.00 0.00 O ATOM 176 CB TRP A 11 0.687 6.846 -1.940 1.00 0.00 C ATOM 177 CG TRP A 11 0.346 8.277 -1.588 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.312 9.325 -2.447 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.066 8.855 -0.274 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.022 10.485 -1.769 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.170 10.255 -0.419 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.003 8.335 1.035 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.456 11.091 0.672 1.00 0.00 C ATOM 184 CZ3 TRP A 11 -0.262 9.164 2.141 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.500 10.538 1.962 1.00 0.00 C ATOM 0 H TRP A 11 0.861 4.400 -2.767 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.990 5.848 -1.034 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.416 6.486 -1.214 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.179 6.847 -2.913 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.516 9.264 -3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.143 11.395 -2.213 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.161 7.278 1.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.640 12.145 0.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.283 8.741 3.135 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.716 11.166 2.814 1.00 0.00 H new ATOM 196 N LYS A 12 -2.582 6.866 -2.670 1.00 0.00 N ATOM 197 CA LYS A 12 -3.626 7.456 -3.516 1.00 0.00 C ATOM 198 C LYS A 12 -3.304 8.929 -3.816 1.00 0.00 C ATOM 199 O LYS A 12 -3.915 9.847 -3.280 1.00 0.00 O ATOM 200 CB LYS A 12 -4.998 7.305 -2.825 1.00 0.00 C ATOM 201 CG LYS A 12 -5.419 5.846 -2.572 1.00 0.00 C ATOM 202 CD LYS A 12 -6.820 5.742 -1.938 1.00 0.00 C ATOM 203 CE LYS A 12 -7.013 6.526 -0.632 1.00 0.00 C ATOM 204 NZ LYS A 12 -6.258 5.955 0.499 1.00 0.00 N ATOM 0 H LYS A 12 -2.777 6.994 -1.677 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.663 6.929 -4.469 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.973 7.835 -1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.757 7.789 -3.439 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.408 5.299 -3.514 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.690 5.368 -1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.555 6.091 -2.663 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.036 4.691 -1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.701 7.559 -0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.073 6.547 -0.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.982 6.716 1.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.854 5.267 1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.405 5.479 0.142 1.00 0.00 H new HETATM 218 N NH2 A 13 -2.324 9.182 -4.672 1.00 0.00 N TER 221 NH2 A 13