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 -57:sc= 0.162 USER MOD Set 1.2: A 5 LYS NZ :NH3+ -119:sc= 0.177 (180deg=-0.643) USER MOD Set 1.3: A 6 CYS SG : rot 106:sc= 0.543 USER MOD Set 1.4: A 8 LYS NZ :NH3+ -117:sc= -1.46 (180deg=-0.796) USER MOD Set 1.5: A 11 HIS : no HE2:sc= 0.4 K(o=-0.013,f=-3.5) USER MOD Set 1.6: A 16 CYS SG : rot 82:sc= 0.167 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 Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 0.390 -5.774 -1.674 1.00 1.25 N ATOM 31 CA CYS A 3 -0.860 -6.414 -1.301 1.00 51.13 C ATOM 32 C CYS A 3 -0.916 -6.508 0.225 1.00 51.52 C ATOM 33 O CYS A 3 -0.113 -5.915 0.944 1.00 5.45 O ATOM 34 CB CYS A 3 -1.013 -7.785 -1.963 1.00 44.12 C ATOM 35 SG CYS A 3 -2.688 -8.142 -2.613 1.00 44.33 S ATOM 0 HA CYS A 3 -1.698 -5.815 -1.658 1.00 51.13 H new ATOM 0 HB2 CYS A 3 -0.297 -7.859 -2.782 1.00 44.12 H new ATOM 0 HB3 CYS A 3 -0.748 -8.555 -1.238 1.00 44.12 H new ATOM 0 HG CYS A 3 -3.557 -8.046 -1.651 1.00 44.33 H new ATOM 40 N TRP A 4 -1.891 -7.271 0.705 1.00 63.32 N ATOM 41 CA TRP A 4 -2.077 -7.461 2.139 1.00 65.51 C ATOM 42 C TRP A 4 -1.792 -8.905 2.538 1.00 73.30 C ATOM 43 O TRP A 4 -1.512 -9.195 3.701 1.00 4.12 O ATOM 44 CB TRP A 4 -3.501 -7.078 2.545 1.00 65.03 C ATOM 45 CG TRP A 4 -4.555 -7.868 1.831 1.00 61.45 C ATOM 46 CD1 TRP A 4 -4.994 -7.680 0.551 1.00 35.23 C ATOM 47 CD2 TRP A 4 -5.303 -8.970 2.356 1.00 61.31 C ATOM 48 NE1 TRP A 4 -5.971 -8.599 0.250 1.00 42.12 N ATOM 49 CE2 TRP A 4 -6.178 -9.402 1.340 1.00 64.32 C ATOM 50 CE3 TRP A 4 -5.317 -9.636 3.585 1.00 54.43 C ATOM 51 CZ2 TRP A 4 -7.057 -10.467 1.518 1.00 64.33 C ATOM 52 CZ3 TRP A 4 -6.191 -10.692 3.760 1.00 65.22 C ATOM 53 CH2 TRP A 4 -7.050 -11.100 2.731 1.00 63.41 C ATOM 0 H TRP A 4 -2.565 -7.768 0.123 1.00 63.32 H new ATOM 0 HA TRP A 4 -1.372 -6.814 2.661 1.00 65.51 H new ATOM 0 HB2 TRP A 4 -3.616 -7.221 3.620 1.00 65.03 H new ATOM 0 HB3 TRP A 4 -3.655 -6.017 2.346 1.00 65.03 H new ATOM 0 HD1 TRP A 4 -4.628 -6.921 -0.125 1.00 35.23 H new ATOM 0 HE1 TRP A 4 -6.462 -8.671 -0.641 1.00 42.12 H new ATOM 0 HE3 TRP A 4 -4.657 -9.331 4.383 1.00 54.43 H new ATOM 0 HZ2 TRP A 4 -7.721 -10.782 0.727 1.00 64.33 H new ATOM 0 HZ3 TRP A 4 -6.212 -11.212 4.706 1.00 65.22 H new ATOM 0 HH2 TRP A 4 -7.720 -11.930 2.899 1.00 63.41 H new ATOM 64 N LYS A 5 -1.866 -9.809 1.566 1.00 14.45 N ATOM 65 CA LYS A 5 -1.616 -11.223 1.816 1.00 64.24 C ATOM 66 C LYS A 5 -0.528 -11.755 0.887 1.00 15.20 C ATOM 67 O LYS A 5 0.226 -12.657 1.251 1.00 62.33 O ATOM 68 CB LYS A 5 -2.902 -12.031 1.628 1.00 64.24 C ATOM 69 CG LYS A 5 -3.270 -12.259 0.172 1.00 42.53 C ATOM 70 CD LYS A 5 -3.769 -10.981 -0.483 1.00 62.53 C ATOM 71 CE LYS A 5 -5.042 -11.224 -1.279 1.00 60.13 C ATOM 72 NZ LYS A 5 -4.914 -12.399 -2.186 1.00 12.25 N1+ ATOM 0 H LYS A 5 -2.097 -9.587 0.598 1.00 14.45 H new ATOM 0 HA LYS A 5 -1.275 -11.330 2.846 1.00 64.24 H new ATOM 0 HB2 LYS A 5 -2.790 -12.997 2.121 1.00 64.24 H new ATOM 0 HB3 LYS A 5 -3.722 -11.513 2.125 1.00 64.24 H new ATOM 0 HG2 LYS A 5 -2.401 -12.632 -0.370 1.00 42.53 H new ATOM 0 HG3 LYS A 5 -4.040 -13.028 0.106 1.00 42.53 H new ATOM 0 HD2 LYS A 5 -3.955 -10.227 0.282 1.00 62.53 H new ATOM 0 HD3 LYS A 5 -2.997 -10.583 -1.142 1.00 62.53 H new ATOM 0 HE2 LYS A 5 -5.874 -11.384 -0.593 1.00 60.13 H new ATOM 0 HE3 LYS A 5 -5.278 -10.336 -1.866 1.00 60.13 H new ATOM 0 HZ1 LYS A 5 -5.038 -12.092 -3.172 1.00 12.25 H new ATOM 0 HZ2 LYS A 5 -3.972 -12.825 -2.072 1.00 12.25 H new ATOM 0 HZ3 LYS A 5 -5.643 -13.102 -1.949 1.00 12.25 H new ATOM 86 N CYS A 6 -0.453 -11.189 -0.313 1.00 1.01 N ATOM 87 CA CYS A 6 0.542 -11.605 -1.294 1.00 4.34 C ATOM 88 C CYS A 6 1.946 -11.207 -0.846 1.00 61.03 C ATOM 89 O CYS A 6 2.331 -10.042 -0.937 1.00 64.21 O ATOM 90 CB CYS A 6 0.235 -10.984 -2.658 1.00 20.02 C ATOM 91 SG CYS A 6 -1.423 -11.382 -3.299 1.00 62.44 S ATOM 0 H CYS A 6 -1.070 -10.441 -0.629 1.00 1.01 H new ATOM 0 HA CYS A 6 0.500 -12.691 -1.379 1.00 4.34 H new ATOM 0 HB2 CYS A 6 0.334 -9.901 -2.583 1.00 20.02 H new ATOM 0 HB3 CYS A 6 0.982 -11.323 -3.376 1.00 20.02 H new ATOM 0 HG CYS A 6 -2.193 -10.340 -3.187 1.00 62.44 H new ATOM 96 N GLY A 7 2.707 -12.185 -0.363 1.00 14.23 N ATOM 97 CA GLY A 7 4.059 -11.917 0.091 1.00 33.44 C ATOM 98 C GLY A 7 4.883 -11.181 -0.945 1.00 45.42 C ATOM 99 O GLY A 7 5.705 -10.328 -0.606 1.00 34.44 O ATOM 0 H GLY A 7 2.411 -13.157 -0.278 1.00 14.23 H new ATOM 0 HA2 GLY A 7 4.021 -11.327 1.007 1.00 33.44 H new ATOM 0 HA3 GLY A 7 4.549 -12.859 0.339 1.00 33.44 H new ATOM 103 N LYS A 8 4.667 -11.510 -2.214 1.00 51.32 N ATOM 104 CA LYS A 8 5.396 -10.874 -3.305 1.00 62.21 C ATOM 105 C LYS A 8 5.326 -9.355 -3.194 1.00 52.51 C ATOM 106 O LYS A 8 6.314 -8.660 -3.431 1.00 33.15 O ATOM 107 CB LYS A 8 4.831 -11.324 -4.654 1.00 70.32 C ATOM 108 CG LYS A 8 3.313 -11.340 -4.703 1.00 50.40 C ATOM 109 CD LYS A 8 2.802 -11.465 -6.129 1.00 22.24 C ATOM 110 CE LYS A 8 3.078 -10.204 -6.933 1.00 13.35 C ATOM 111 NZ LYS A 8 2.516 -8.992 -6.274 1.00 35.33 N1+ ATOM 0 H LYS A 8 3.992 -12.214 -2.513 1.00 51.32 H new ATOM 0 HA LYS A 8 6.441 -11.178 -3.236 1.00 62.21 H new ATOM 0 HB2 LYS A 8 5.204 -10.661 -5.434 1.00 70.32 H new ATOM 0 HB3 LYS A 8 5.204 -12.323 -4.880 1.00 70.32 H new ATOM 0 HG2 LYS A 8 2.938 -12.172 -4.107 1.00 50.40 H new ATOM 0 HG3 LYS A 8 2.924 -10.426 -4.255 1.00 50.40 H new ATOM 0 HD2 LYS A 8 3.277 -12.318 -6.613 1.00 22.24 H new ATOM 0 HD3 LYS A 8 1.730 -11.662 -6.116 1.00 22.24 H new ATOM 0 HE2 LYS A 8 4.154 -10.082 -7.060 1.00 13.35 H new ATOM 0 HE3 LYS A 8 2.649 -10.307 -7.930 1.00 13.35 H new ATOM 0 HZ1 LYS A 8 1.789 -8.569 -6.886 1.00 35.33 H new ATOM 0 HZ2 LYS A 8 2.090 -9.258 -5.364 1.00 35.33 H new ATOM 0 HZ3 LYS A 8 3.276 -8.301 -6.111 1.00 35.33 H new ATOM 125 N GLU A 9 4.152 -8.846 -2.832 1.00 3.24 N ATOM 126 CA GLU A 9 3.955 -7.408 -2.689 1.00 22.01 C ATOM 127 C GLU A 9 4.416 -6.669 -3.942 1.00 2.44 C ATOM 128 O GLU A 9 5.570 -6.253 -4.041 1.00 71.33 O ATOM 129 CB GLU A 9 4.714 -6.886 -1.467 1.00 15.41 C ATOM 130 CG GLU A 9 3.829 -6.661 -0.252 1.00 21.01 C ATOM 131 CD GLU A 9 4.475 -5.758 0.781 1.00 50.12 C ATOM 132 OE1 GLU A 9 5.631 -5.338 0.561 1.00 33.32 O ATOM 133 OE2 GLU A 9 3.826 -5.471 1.808 1.00 54.11 O ATOM 0 H GLU A 9 3.324 -9.407 -2.633 1.00 3.24 H new ATOM 0 HA GLU A 9 2.889 -7.225 -2.551 1.00 22.01 H new ATOM 0 HB2 GLU A 9 5.500 -7.595 -1.207 1.00 15.41 H new ATOM 0 HB3 GLU A 9 5.205 -5.948 -1.728 1.00 15.41 H new ATOM 0 HG2 GLU A 9 2.884 -6.223 -0.572 1.00 21.01 H new ATOM 0 HG3 GLU A 9 3.596 -7.622 0.206 1.00 21.01 H new ATOM 140 N GLY A 10 3.505 -6.509 -4.897 1.00 11.24 N ATOM 141 CA GLY A 10 3.836 -5.821 -6.131 1.00 3.44 C ATOM 142 C GLY A 10 2.661 -5.049 -6.698 1.00 3.13 C ATOM 143 O GLY A 10 2.792 -3.877 -7.054 1.00 64.51 O ATOM 0 H GLY A 10 2.543 -6.844 -4.838 1.00 11.24 H new ATOM 0 HA2 GLY A 10 4.664 -5.135 -5.950 1.00 3.44 H new ATOM 0 HA3 GLY A 10 4.179 -6.548 -6.868 1.00 3.44 H new ATOM 147 N HIS A 11 1.509 -5.707 -6.784 1.00 3.45 N ATOM 148 CA HIS A 11 0.306 -5.075 -7.313 1.00 11.32 C ATOM 149 C HIS A 11 -0.559 -4.522 -6.184 1.00 30.21 C ATOM 150 O HIS A 11 -0.165 -4.549 -5.018 1.00 71.54 O ATOM 151 CB HIS A 11 -0.498 -6.076 -8.144 1.00 3.53 C ATOM 152 CG HIS A 11 -0.819 -7.341 -7.411 1.00 22.55 C ATOM 153 ND1 HIS A 11 -0.127 -8.519 -7.603 1.00 3.45 N ATOM 154 CD2 HIS A 11 -1.764 -7.610 -6.479 1.00 43.13 C ATOM 155 CE1 HIS A 11 -0.633 -9.457 -6.822 1.00 52.34 C ATOM 156 NE2 HIS A 11 -1.628 -8.931 -6.130 1.00 44.01 N ATOM 0 H HIS A 11 1.384 -6.677 -6.494 1.00 3.45 H new ATOM 0 HA HIS A 11 0.612 -4.246 -7.952 1.00 11.32 H new ATOM 0 HB2 HIS A 11 -1.428 -5.606 -8.465 1.00 3.53 H new ATOM 0 HB3 HIS A 11 0.063 -6.321 -9.046 1.00 3.53 H new ATOM 0 HD1 HIS A 11 0.653 -8.646 -8.247 1.00 3.45 H new ATOM 0 HD2 HIS A 11 -2.490 -6.915 -6.084 1.00 43.13 H new ATOM 0 HE1 HIS A 11 -0.291 -10.480 -6.760 1.00 52.34 H new ATOM 164 N GLN A 12 -1.738 -4.021 -6.539 1.00 62.20 N ATOM 165 CA GLN A 12 -2.657 -3.461 -5.555 1.00 62.13 C ATOM 166 C GLN A 12 -3.694 -4.495 -5.129 1.00 2.14 C ATOM 167 O GLN A 12 -4.128 -5.320 -5.932 1.00 14.14 O ATOM 168 CB GLN A 12 -3.356 -2.225 -6.125 1.00 24.33 C ATOM 169 CG GLN A 12 -4.549 -1.768 -5.301 1.00 42.44 C ATOM 170 CD GLN A 12 -4.761 -0.268 -5.364 1.00 45.23 C ATOM 171 OE1 GLN A 12 -5.315 0.252 -6.333 1.00 14.43 O ATOM 172 NE2 GLN A 12 -4.319 0.437 -4.329 1.00 65.41 N ATOM 0 H GLN A 12 -2.079 -3.991 -7.500 1.00 62.20 H new ATOM 0 HA GLN A 12 -2.079 -3.171 -4.678 1.00 62.13 H new ATOM 0 HB2 GLN A 12 -2.636 -1.409 -6.191 1.00 24.33 H new ATOM 0 HB3 GLN A 12 -3.688 -2.441 -7.141 1.00 24.33 H new ATOM 0 HG2 GLN A 12 -5.447 -2.273 -5.657 1.00 42.44 H new ATOM 0 HG3 GLN A 12 -4.405 -2.068 -4.263 1.00 42.44 H new ATOM 0 HE21 GLN A 12 -3.866 -0.035 -3.547 1.00 65.41 H new ATOM 0 HE22 GLN A 12 -4.433 1.451 -4.316 1.00 65.41 H new ATOM 181 N MET A 13 -4.086 -4.444 -3.860 1.00 4.13 N ATOM 182 CA MET A 13 -5.073 -5.376 -3.327 1.00 44.00 C ATOM 183 C MET A 13 -6.388 -5.270 -4.091 1.00 74.03 C ATOM 184 O MET A 13 -7.027 -6.279 -4.391 1.00 14.11 O ATOM 185 CB MET A 13 -5.310 -5.106 -1.840 1.00 21.10 C ATOM 186 CG MET A 13 -5.731 -3.676 -1.541 1.00 60.35 C ATOM 187 SD MET A 13 -7.508 -3.516 -1.280 1.00 42.21 S ATOM 188 CE MET A 13 -7.615 -3.783 0.488 1.00 55.23 C ATOM 0 H MET A 13 -3.735 -3.767 -3.182 1.00 4.13 H new ATOM 0 HA MET A 13 -4.684 -6.387 -3.447 1.00 44.00 H new ATOM 0 HB2 MET A 13 -6.079 -5.786 -1.474 1.00 21.10 H new ATOM 0 HB3 MET A 13 -4.397 -5.330 -1.288 1.00 21.10 H new ATOM 0 HG2 MET A 13 -5.204 -3.324 -0.654 1.00 60.35 H new ATOM 0 HG3 MET A 13 -5.430 -3.032 -2.367 1.00 60.35 H new ATOM 0 HE1 MET A 13 -8.656 -3.715 0.804 1.00 55.23 H new ATOM 0 HE2 MET A 13 -7.226 -4.772 0.731 1.00 55.23 H new ATOM 0 HE3 MET A 13 -7.028 -3.025 1.007 1.00 55.23 H new ATOM 198 N LYS A 14 -6.789 -4.042 -4.404 1.00 65.21 N ATOM 199 CA LYS A 14 -8.028 -3.804 -5.134 1.00 42.44 C ATOM 200 C LYS A 14 -8.013 -4.522 -6.480 1.00 14.01 C ATOM 201 O LYS A 14 -9.046 -4.999 -6.950 1.00 71.24 O ATOM 202 CB LYS A 14 -8.237 -2.303 -5.348 1.00 11.32 C ATOM 203 CG LYS A 14 -9.637 -1.944 -5.815 1.00 72.33 C ATOM 204 CD LYS A 14 -9.784 -2.114 -7.318 1.00 43.32 C ATOM 205 CE LYS A 14 -10.657 -1.023 -7.919 1.00 71.35 C ATOM 206 NZ LYS A 14 -12.076 -1.147 -7.486 1.00 33.14 N1+ ATOM 0 H LYS A 14 -6.273 -3.196 -4.163 1.00 65.21 H new ATOM 0 HA LYS A 14 -8.852 -4.199 -4.540 1.00 42.44 H new ATOM 0 HB2 LYS A 14 -8.029 -1.779 -4.415 1.00 11.32 H new ATOM 0 HB3 LYS A 14 -7.515 -1.945 -6.082 1.00 11.32 H new ATOM 0 HG2 LYS A 14 -10.365 -2.574 -5.304 1.00 72.33 H new ATOM 0 HG3 LYS A 14 -9.860 -0.913 -5.541 1.00 72.33 H new ATOM 0 HD2 LYS A 14 -8.800 -2.093 -7.786 1.00 43.32 H new ATOM 0 HD3 LYS A 14 -10.219 -3.090 -7.534 1.00 43.32 H new ATOM 0 HE2 LYS A 14 -10.272 -0.047 -7.625 1.00 71.35 H new ATOM 0 HE3 LYS A 14 -10.603 -1.073 -9.007 1.00 71.35 H new ATOM 0 HZ1 LYS A 14 -12.638 -0.385 -7.917 1.00 33.14 H new ATOM 0 HZ2 LYS A 14 -12.452 -2.068 -7.788 1.00 33.14 H new ATOM 0 HZ3 LYS A 14 -12.130 -1.074 -6.450 1.00 33.14 H new ATOM 220 N ASP A 15 -6.837 -4.596 -7.093 1.00 33.40 N ATOM 221 CA ASP A 15 -6.688 -5.259 -8.383 1.00 73.24 C ATOM 222 C ASP A 15 -6.218 -6.699 -8.204 1.00 30.25 C ATOM 223 O ASP A 15 -6.087 -7.446 -9.173 1.00 65.44 O ATOM 224 CB ASP A 15 -5.700 -4.493 -9.263 1.00 44.23 C ATOM 225 CG ASP A 15 -5.899 -4.775 -10.739 1.00 62.14 C ATOM 226 OD1 ASP A 15 -6.706 -4.065 -11.375 1.00 64.12 O ATOM 227 OD2 ASP A 15 -5.249 -5.707 -11.259 1.00 3.42 O ATOM 0 H ASP A 15 -5.973 -4.205 -6.717 1.00 33.40 H new ATOM 0 HA ASP A 15 -7.663 -5.272 -8.871 1.00 73.24 H new ATOM 0 HB2 ASP A 15 -5.811 -3.424 -9.082 1.00 44.23 H new ATOM 0 HB3 ASP A 15 -4.682 -4.761 -8.979 1.00 44.23 H new ATOM 232 N CYS A 16 -5.965 -7.082 -6.957 1.00 21.25 N ATOM 233 CA CYS A 16 -5.508 -8.432 -6.648 1.00 44.34 C ATOM 234 C CYS A 16 -6.502 -9.472 -7.156 1.00 64.23 C ATOM 235 O CYS A 16 -7.709 -9.233 -7.184 1.00 13.31 O ATOM 236 CB CYS A 16 -5.309 -8.594 -5.140 1.00 52.40 C ATOM 237 SG CYS A 16 -4.654 -10.220 -4.647 1.00 22.14 S ATOM 0 H CYS A 16 -6.069 -6.476 -6.143 1.00 21.25 H new ATOM 0 HA CYS A 16 -4.554 -8.590 -7.152 1.00 44.34 H new ATOM 0 HB2 CYS A 16 -4.628 -7.818 -4.789 1.00 52.40 H new ATOM 0 HB3 CYS A 16 -6.263 -8.432 -4.639 1.00 52.40 H new ATOM 0 HG CYS A 16 -3.363 -10.233 -4.801 1.00 22.14 H new ATOM 242 N THR A 17 -5.985 -10.630 -7.558 1.00 12.51 N ATOM 243 CA THR A 17 -6.826 -11.706 -8.066 1.00 23.44 C ATOM 244 C THR A 17 -7.987 -11.990 -7.120 1.00 10.02 C ATOM 245 O THR A 17 -9.098 -12.284 -7.558 1.00 55.14 O ATOM 246 CB THR A 17 -6.017 -13.001 -8.270 1.00 71.42 C ATOM 247 OG1 THR A 17 -6.905 -14.108 -8.462 1.00 31.33 O ATOM 248 CG2 THR A 17 -5.114 -13.270 -7.076 1.00 11.11 C ATOM 0 H THR A 17 -4.988 -10.846 -7.541 1.00 12.51 H new ATOM 0 HA THR A 17 -7.218 -11.374 -9.028 1.00 23.44 H new ATOM 0 HB THR A 17 -5.394 -12.878 -9.156 1.00 71.42 H new ATOM 0 HG1 THR A 17 -6.383 -14.927 -8.593 1.00 31.33 H new ATOM 0 HG21 THR A 17 -4.553 -14.190 -7.244 1.00 11.11 H new ATOM 0 HG22 THR A 17 -4.420 -12.439 -6.951 1.00 11.11 H new ATOM 0 HG23 THR A 17 -5.721 -13.374 -6.177 1.00 11.11 H new