USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 108 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 CYS SG : rot -56:sc= 0.0544 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -120:sc= 0.204 (180deg=-0.593) USER MOD Set 1.3: A 6 CYS SG : rot 107:sc= 0.507 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -115:sc= -1.21 (180deg=-0.65) USER MOD Set 1.5: A 11 HIS : no HE2:sc= 0.4 K(o=0.096,f=-2.9) USER MOD Set 1.6: A 16 CYS SG : rot 81:sc= 0.139 USER MOD Set 1.7: A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 0.295 -5.385 -2.818 1.00 22.43 N ATOM 31 CA CYS A 3 -0.892 -6.024 -2.275 1.00 25.41 C ATOM 32 C CYS A 3 -0.817 -5.958 -0.748 1.00 52.12 C ATOM 33 O CYS A 3 0.021 -5.270 -0.165 1.00 62.34 O ATOM 34 CB CYS A 3 -1.040 -7.462 -2.777 1.00 62.00 C ATOM 35 SG CYS A 3 -2.747 -7.944 -3.234 1.00 12.43 S ATOM 0 HA CYS A 3 -1.782 -5.495 -2.618 1.00 25.41 H new ATOM 0 HB2 CYS A 3 -0.395 -7.597 -3.645 1.00 62.00 H new ATOM 0 HB3 CYS A 3 -0.681 -8.141 -2.004 1.00 62.00 H new ATOM 0 HG CYS A 3 -3.538 -7.751 -2.221 1.00 12.43 H new ATOM 40 N TRP A 4 -1.720 -6.694 -0.110 1.00 1.52 N ATOM 41 CA TRP A 4 -1.779 -6.736 1.347 1.00 62.30 C ATOM 42 C TRP A 4 -1.421 -8.125 1.866 1.00 55.23 C ATOM 43 O TRP A 4 -1.037 -8.286 3.024 1.00 4.00 O ATOM 44 CB TRP A 4 -3.174 -6.340 1.833 1.00 22.13 C ATOM 45 CG TRP A 4 -4.264 -7.211 1.285 1.00 4.01 C ATOM 46 CD1 TRP A 4 -4.811 -7.150 0.036 1.00 53.54 C ATOM 47 CD2 TRP A 4 -4.938 -8.272 1.970 1.00 75.15 C ATOM 48 NE1 TRP A 4 -5.786 -8.109 -0.098 1.00 13.40 N ATOM 49 CE2 TRP A 4 -5.883 -8.811 1.074 1.00 21.00 C ATOM 50 CE3 TRP A 4 -4.836 -8.821 3.251 1.00 44.25 C ATOM 51 CZ2 TRP A 4 -6.718 -9.870 1.421 1.00 3.23 C ATOM 52 CZ3 TRP A 4 -5.665 -9.871 3.594 1.00 71.43 C ATOM 53 CH2 TRP A 4 -6.596 -10.388 2.682 1.00 4.51 C ATOM 0 H TRP A 4 -2.421 -7.269 -0.578 1.00 1.52 H new ATOM 0 HA TRP A 4 -1.051 -6.024 1.736 1.00 62.30 H new ATOM 0 HB2 TRP A 4 -3.197 -6.383 2.922 1.00 22.13 H new ATOM 0 HB3 TRP A 4 -3.369 -5.305 1.551 1.00 22.13 H new ATOM 0 HD1 TRP A 4 -4.520 -6.451 -0.734 1.00 53.54 H new ATOM 0 HE1 TRP A 4 -6.347 -8.272 -0.935 1.00 13.40 H new ATOM 0 HE3 TRP A 4 -4.121 -8.431 3.961 1.00 44.25 H new ATOM 0 HZ2 TRP A 4 -7.436 -10.268 0.720 1.00 3.23 H new ATOM 0 HZ3 TRP A 4 -5.595 -10.301 4.582 1.00 71.43 H new ATOM 0 HH2 TRP A 4 -7.229 -11.211 2.980 1.00 4.51 H new ATOM 64 N LYS A 5 -1.551 -9.126 1.002 1.00 42.14 N ATOM 65 CA LYS A 5 -1.240 -10.502 1.372 1.00 51.44 C ATOM 66 C LYS A 5 -0.217 -11.105 0.414 1.00 13.22 C ATOM 67 O LYS A 5 0.589 -11.951 0.803 1.00 54.22 O ATOM 68 CB LYS A 5 -2.513 -11.350 1.376 1.00 74.45 C ATOM 69 CG LYS A 5 -2.991 -11.736 -0.014 1.00 35.34 C ATOM 70 CD LYS A 5 -3.579 -10.545 -0.752 1.00 31.31 C ATOM 71 CE LYS A 5 -4.902 -10.898 -1.415 1.00 1.32 C ATOM 72 NZ LYS A 5 -4.806 -12.152 -2.212 1.00 31.25 N1+ ATOM 0 H LYS A 5 -1.870 -9.010 0.040 1.00 42.14 H new ATOM 0 HA LYS A 5 -0.812 -10.495 2.375 1.00 51.44 H new ATOM 0 HB2 LYS A 5 -2.334 -12.256 1.954 1.00 74.45 H new ATOM 0 HB3 LYS A 5 -3.305 -10.799 1.884 1.00 74.45 H new ATOM 0 HG2 LYS A 5 -2.158 -12.144 -0.586 1.00 35.34 H new ATOM 0 HG3 LYS A 5 -3.741 -12.523 0.064 1.00 35.34 H new ATOM 0 HD2 LYS A 5 -3.729 -9.721 -0.054 1.00 31.31 H new ATOM 0 HD3 LYS A 5 -2.873 -10.199 -1.507 1.00 31.31 H new ATOM 0 HE2 LYS A 5 -5.672 -11.011 -0.652 1.00 1.32 H new ATOM 0 HE3 LYS A 5 -5.213 -10.079 -2.063 1.00 1.32 H new ATOM 0 HZ1 LYS A 5 -5.033 -11.950 -3.206 1.00 31.25 H new ATOM 0 HZ2 LYS A 5 -3.840 -12.531 -2.148 1.00 31.25 H new ATOM 0 HZ3 LYS A 5 -5.478 -12.853 -1.839 1.00 31.25 H new ATOM 86 N CYS A 6 -0.254 -10.663 -0.839 1.00 33.53 N ATOM 87 CA CYS A 6 0.670 -11.159 -1.852 1.00 14.41 C ATOM 88 C CYS A 6 2.090 -10.672 -1.578 1.00 15.52 C ATOM 89 O CYS A 6 2.440 -9.536 -1.896 1.00 61.25 O ATOM 90 CB CYS A 6 0.223 -10.706 -3.244 1.00 23.23 C ATOM 91 SG CYS A 6 -1.467 -11.222 -3.687 1.00 24.31 S ATOM 0 H CYS A 6 -0.914 -9.962 -1.177 1.00 33.53 H new ATOM 0 HA CYS A 6 0.665 -12.248 -1.812 1.00 14.41 H new ATOM 0 HB2 CYS A 6 0.285 -9.619 -3.298 1.00 23.23 H new ATOM 0 HB3 CYS A 6 0.918 -11.102 -3.984 1.00 23.23 H new ATOM 0 HG CYS A 6 -2.261 -10.193 -3.642 1.00 24.31 H new ATOM 96 N GLY A 7 2.903 -11.540 -0.984 1.00 40.13 N ATOM 97 CA GLY A 7 4.275 -11.180 -0.677 1.00 61.53 C ATOM 98 C GLY A 7 5.014 -10.631 -1.881 1.00 52.24 C ATOM 99 O GLY A 7 5.892 -9.779 -1.745 1.00 64.20 O ATOM 0 H GLY A 7 2.636 -12.486 -0.710 1.00 40.13 H new ATOM 0 HA2 GLY A 7 4.283 -10.436 0.120 1.00 61.53 H new ATOM 0 HA3 GLY A 7 4.802 -12.057 -0.300 1.00 61.53 H new ATOM 103 N LYS A 8 4.659 -11.119 -3.065 1.00 30.51 N ATOM 104 CA LYS A 8 5.294 -10.673 -4.299 1.00 50.02 C ATOM 105 C LYS A 8 5.285 -9.151 -4.396 1.00 10.31 C ATOM 106 O LYS A 8 6.267 -8.541 -4.819 1.00 75.43 O ATOM 107 CB LYS A 8 4.580 -11.276 -5.511 1.00 42.22 C ATOM 108 CG LYS A 8 3.065 -11.228 -5.411 1.00 4.11 C ATOM 109 CD LYS A 8 2.408 -11.531 -6.747 1.00 42.21 C ATOM 110 CE LYS A 8 2.637 -10.408 -7.748 1.00 32.33 C ATOM 111 NZ LYS A 8 2.179 -9.093 -7.220 1.00 61.11 N1+ ATOM 0 H LYS A 8 3.934 -11.824 -3.196 1.00 30.51 H new ATOM 0 HA LYS A 8 6.330 -11.013 -4.289 1.00 50.02 H new ATOM 0 HB2 LYS A 8 4.893 -10.743 -6.409 1.00 42.22 H new ATOM 0 HB3 LYS A 8 4.895 -12.313 -5.629 1.00 42.22 H new ATOM 0 HG2 LYS A 8 2.726 -11.948 -4.666 1.00 4.11 H new ATOM 0 HG3 LYS A 8 2.753 -10.242 -5.067 1.00 4.11 H new ATOM 0 HD2 LYS A 8 2.807 -12.463 -7.147 1.00 42.21 H new ATOM 0 HD3 LYS A 8 1.338 -11.678 -6.602 1.00 42.21 H new ATOM 0 HE2 LYS A 8 3.697 -10.351 -7.994 1.00 32.33 H new ATOM 0 HE3 LYS A 8 2.107 -10.633 -8.673 1.00 32.33 H new ATOM 0 HZ1 LYS A 8 1.384 -8.746 -7.794 1.00 61.11 H new ATOM 0 HZ2 LYS A 8 1.871 -9.203 -6.233 1.00 61.11 H new ATOM 0 HZ3 LYS A 8 2.962 -8.410 -7.264 1.00 61.11 H new ATOM 125 N GLU A 9 4.171 -8.544 -3.999 1.00 52.42 N ATOM 126 CA GLU A 9 4.036 -7.092 -4.041 1.00 61.22 C ATOM 127 C GLU A 9 4.345 -6.557 -5.437 1.00 33.43 C ATOM 128 O GLU A 9 5.493 -6.253 -5.757 1.00 11.12 O ATOM 129 CB GLU A 9 4.967 -6.441 -3.016 1.00 63.52 C ATOM 130 CG GLU A 9 4.233 -5.725 -1.895 1.00 40.15 C ATOM 131 CD GLU A 9 5.165 -5.252 -0.796 1.00 74.43 C ATOM 132 OE1 GLU A 9 6.165 -5.950 -0.527 1.00 10.02 O ATOM 133 OE2 GLU A 9 4.894 -4.186 -0.206 1.00 33.24 O ATOM 0 H GLU A 9 3.350 -9.034 -3.645 1.00 52.42 H new ATOM 0 HA GLU A 9 3.004 -6.841 -3.795 1.00 61.22 H new ATOM 0 HB2 GLU A 9 5.612 -7.207 -2.585 1.00 63.52 H new ATOM 0 HB3 GLU A 9 5.615 -5.729 -3.527 1.00 63.52 H new ATOM 0 HG2 GLU A 9 3.697 -4.869 -2.305 1.00 40.15 H new ATOM 0 HG3 GLU A 9 3.486 -6.395 -1.469 1.00 40.15 H new ATOM 140 N GLY A 10 3.310 -6.447 -6.264 1.00 53.51 N ATOM 141 CA GLY A 10 3.490 -5.949 -7.616 1.00 22.55 C ATOM 142 C GLY A 10 2.251 -5.259 -8.150 1.00 31.22 C ATOM 143 O GLY A 10 2.329 -4.150 -8.679 1.00 74.25 O ATOM 0 H GLY A 10 2.350 -6.694 -6.022 1.00 53.51 H new ATOM 0 HA2 GLY A 10 4.327 -5.251 -7.634 1.00 22.55 H new ATOM 0 HA3 GLY A 10 3.752 -6.778 -8.273 1.00 22.55 H new ATOM 147 N HIS A 11 1.104 -5.917 -8.013 1.00 13.44 N ATOM 148 CA HIS A 11 -0.158 -5.359 -8.487 1.00 31.31 C ATOM 149 C HIS A 11 -0.925 -4.702 -7.344 1.00 13.41 C ATOM 150 O HIS A 11 -0.424 -4.602 -6.225 1.00 5.24 O ATOM 151 CB HIS A 11 -1.013 -6.452 -9.128 1.00 75.34 C ATOM 152 CG HIS A 11 -1.247 -7.631 -8.235 1.00 75.40 C ATOM 153 ND1 HIS A 11 -0.574 -8.826 -8.374 1.00 63.41 N ATOM 154 CD2 HIS A 11 -2.086 -7.794 -7.185 1.00 2.22 C ATOM 155 CE1 HIS A 11 -0.989 -9.674 -7.449 1.00 42.52 C ATOM 156 NE2 HIS A 11 -1.906 -9.071 -6.714 1.00 71.21 N ATOM 0 H HIS A 11 1.022 -6.836 -7.578 1.00 13.44 H new ATOM 0 HA HIS A 11 0.067 -4.598 -9.234 1.00 31.31 H new ATOM 0 HB2 HIS A 11 -1.975 -6.028 -9.415 1.00 75.34 H new ATOM 0 HB3 HIS A 11 -0.528 -6.791 -10.044 1.00 75.34 H new ATOM 0 HD1 HIS A 11 0.134 -9.025 -9.081 1.00 63.41 H new ATOM 0 HD2 HIS A 11 -2.770 -7.057 -6.791 1.00 2.22 H new ATOM 0 HE1 HIS A 11 -0.638 -10.687 -7.317 1.00 42.52 H new ATOM 164 N GLN A 12 -2.143 -4.255 -7.635 1.00 3.43 N ATOM 165 CA GLN A 12 -2.978 -3.605 -6.631 1.00 65.20 C ATOM 166 C GLN A 12 -3.971 -4.593 -6.028 1.00 10.43 C ATOM 167 O GLN A 12 -4.448 -5.501 -6.707 1.00 62.21 O ATOM 168 CB GLN A 12 -3.726 -2.422 -7.248 1.00 33.44 C ATOM 169 CG GLN A 12 -4.838 -1.879 -6.364 1.00 43.24 C ATOM 170 CD GLN A 12 -5.073 -0.395 -6.569 1.00 22.11 C ATOM 171 OE1 GLN A 12 -5.680 0.019 -7.557 1.00 62.51 O ATOM 172 NE2 GLN A 12 -4.592 0.415 -5.633 1.00 52.21 N ATOM 0 H GLN A 12 -2.573 -4.331 -8.557 1.00 3.43 H new ATOM 0 HA GLN A 12 -2.329 -3.239 -5.835 1.00 65.20 H new ATOM 0 HB2 GLN A 12 -3.015 -1.622 -7.457 1.00 33.44 H new ATOM 0 HB3 GLN A 12 -4.150 -2.729 -8.204 1.00 33.44 H new ATOM 0 HG2 GLN A 12 -5.760 -2.421 -6.572 1.00 43.24 H new ATOM 0 HG3 GLN A 12 -4.589 -2.063 -5.319 1.00 43.24 H new ATOM 0 HE21 GLN A 12 -4.095 0.029 -4.830 1.00 52.21 H new ATOM 0 HE22 GLN A 12 -4.720 1.424 -5.717 1.00 52.21 H new ATOM 181 N MET A 13 -4.278 -4.408 -4.748 1.00 12.10 N ATOM 182 CA MET A 13 -5.216 -5.283 -4.054 1.00 11.43 C ATOM 183 C MET A 13 -6.580 -5.268 -4.736 1.00 14.32 C ATOM 184 O MET A 13 -7.223 -6.307 -4.885 1.00 30.21 O ATOM 185 CB MET A 13 -5.359 -4.855 -2.592 1.00 11.22 C ATOM 186 CG MET A 13 -5.843 -3.424 -2.422 1.00 42.20 C ATOM 187 SD MET A 13 -5.469 -2.753 -0.791 1.00 24.13 S ATOM 188 CE MET A 13 -6.948 -3.210 0.110 1.00 2.44 C ATOM 0 H MET A 13 -3.891 -3.661 -4.171 1.00 12.10 H new ATOM 0 HA MET A 13 -4.822 -6.299 -4.091 1.00 11.43 H new ATOM 0 HB2 MET A 13 -6.056 -5.527 -2.092 1.00 11.22 H new ATOM 0 HB3 MET A 13 -4.396 -4.966 -2.094 1.00 11.22 H new ATOM 0 HG2 MET A 13 -5.381 -2.796 -3.184 1.00 42.20 H new ATOM 0 HG3 MET A 13 -6.920 -3.387 -2.588 1.00 42.20 H new ATOM 0 HE1 MET A 13 -6.868 -2.863 1.140 1.00 2.44 H new ATOM 0 HE2 MET A 13 -7.817 -2.751 -0.361 1.00 2.44 H new ATOM 0 HE3 MET A 13 -7.060 -4.294 0.100 1.00 2.44 H new ATOM 198 N LYS A 14 -7.018 -4.083 -5.148 1.00 44.34 N ATOM 199 CA LYS A 14 -8.305 -3.932 -5.816 1.00 12.32 C ATOM 200 C LYS A 14 -8.367 -4.785 -7.078 1.00 61.24 C ATOM 201 O LYS A 14 -9.421 -5.315 -7.430 1.00 31.43 O ATOM 202 CB LYS A 14 -8.551 -2.463 -6.168 1.00 12.23 C ATOM 203 CG LYS A 14 -9.994 -2.158 -6.530 1.00 14.43 C ATOM 204 CD LYS A 14 -10.272 -2.437 -7.997 1.00 74.51 C ATOM 205 CE LYS A 14 -11.338 -1.504 -8.550 1.00 50.25 C ATOM 206 NZ LYS A 14 -11.236 -1.360 -10.029 1.00 71.22 N1+ ATOM 0 H LYS A 14 -6.500 -3.212 -5.031 1.00 44.34 H new ATOM 0 HA LYS A 14 -9.083 -4.271 -5.132 1.00 12.32 H new ATOM 0 HB2 LYS A 14 -8.258 -1.841 -5.322 1.00 12.23 H new ATOM 0 HB3 LYS A 14 -7.909 -2.186 -7.004 1.00 12.23 H new ATOM 0 HG2 LYS A 14 -10.660 -2.760 -5.912 1.00 14.43 H new ATOM 0 HG3 LYS A 14 -10.212 -1.113 -6.310 1.00 14.43 H new ATOM 0 HD2 LYS A 14 -9.353 -2.321 -8.571 1.00 74.51 H new ATOM 0 HD3 LYS A 14 -10.595 -3.471 -8.117 1.00 74.51 H new ATOM 0 HE2 LYS A 14 -12.325 -1.886 -8.289 1.00 50.25 H new ATOM 0 HE3 LYS A 14 -11.241 -0.524 -8.082 1.00 50.25 H new ATOM 0 HZ1 LYS A 14 -11.980 -0.716 -10.367 1.00 71.22 H new ATOM 0 HZ2 LYS A 14 -10.303 -0.972 -10.277 1.00 71.22 H new ATOM 0 HZ3 LYS A 14 -11.354 -2.291 -10.477 1.00 71.22 H new ATOM 220 N ASP A 15 -7.231 -4.915 -7.755 1.00 54.35 N ATOM 221 CA ASP A 15 -7.156 -5.706 -8.978 1.00 31.41 C ATOM 222 C ASP A 15 -6.647 -7.114 -8.683 1.00 73.03 C ATOM 223 O ASP A 15 -6.554 -7.953 -9.580 1.00 54.42 O ATOM 224 CB ASP A 15 -6.243 -5.024 -9.998 1.00 11.34 C ATOM 225 CG ASP A 15 -6.550 -5.444 -11.422 1.00 5.34 C ATOM 226 OD1 ASP A 15 -7.729 -5.360 -11.824 1.00 5.51 O ATOM 227 OD2 ASP A 15 -5.610 -5.858 -12.134 1.00 14.53 O ATOM 0 H ASP A 15 -6.350 -4.483 -7.478 1.00 54.35 H new ATOM 0 HA ASP A 15 -8.160 -5.781 -9.395 1.00 31.41 H new ATOM 0 HB2 ASP A 15 -6.349 -3.943 -9.910 1.00 11.34 H new ATOM 0 HB3 ASP A 15 -5.204 -5.262 -9.768 1.00 11.34 H new ATOM 232 N CYS A 16 -6.318 -7.366 -7.421 1.00 23.31 N ATOM 233 CA CYS A 16 -5.817 -8.671 -7.007 1.00 64.31 C ATOM 234 C CYS A 16 -6.819 -9.771 -7.345 1.00 31.11 C ATOM 235 O CYS A 16 -8.031 -9.551 -7.325 1.00 4.23 O ATOM 236 CB CYS A 16 -5.525 -8.676 -5.505 1.00 43.03 C ATOM 237 SG CYS A 16 -4.809 -10.235 -4.892 1.00 5.31 S ATOM 0 H CYS A 16 -6.389 -6.683 -6.667 1.00 23.31 H new ATOM 0 HA CYS A 16 -4.893 -8.866 -7.551 1.00 64.31 H new ATOM 0 HB2 CYS A 16 -4.840 -7.859 -5.276 1.00 43.03 H new ATOM 0 HB3 CYS A 16 -6.451 -8.477 -4.965 1.00 43.03 H new ATOM 0 HG CYS A 16 -3.532 -10.250 -5.133 1.00 5.31 H new ATOM 242 N THR A 17 -6.306 -10.957 -7.656 1.00 24.45 N ATOM 243 CA THR A 17 -7.154 -12.092 -7.999 1.00 12.54 C ATOM 244 C THR A 17 -8.242 -12.301 -6.951 1.00 63.21 C ATOM 245 O THR A 17 -9.378 -12.637 -7.283 1.00 31.05 O ATOM 246 CB THR A 17 -6.332 -13.387 -8.135 1.00 73.12 C ATOM 247 OG1 THR A 17 -5.881 -13.819 -6.847 1.00 31.22 O ATOM 248 CG2 THR A 17 -5.137 -13.176 -9.052 1.00 50.51 C ATOM 0 H THR A 17 -5.306 -11.157 -7.677 1.00 24.45 H new ATOM 0 HA THR A 17 -7.617 -11.863 -8.959 1.00 12.54 H new ATOM 0 HB THR A 17 -6.973 -14.153 -8.571 1.00 73.12 H new ATOM 0 HG1 THR A 17 -5.361 -14.644 -6.942 1.00 31.22 H new ATOM 0 HG21 THR A 17 -4.572 -14.104 -9.132 1.00 50.51 H new ATOM 0 HG22 THR A 17 -5.485 -12.876 -10.040 1.00 50.51 H new ATOM 0 HG23 THR A 17 -4.496 -12.396 -8.641 1.00 50.51 H new