USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.091 2.095 -2.761 1.00 52.25 N ATOM 2 CA GLY A 1 -7.998 3.019 -2.517 1.00 65.03 C ATOM 3 C GLY A 1 -6.667 2.313 -2.351 1.00 1.12 C ATOM 4 O GLY A 1 -6.382 1.752 -1.293 1.00 12.42 O ATOM 0 H1 GLY A 1 -9.978 2.627 -2.867 1.00 52.25 H new ATOM 0 H2 GLY A 1 -8.903 1.557 -3.631 1.00 52.25 H new ATOM 0 H3 GLY A 1 -9.175 1.438 -1.959 1.00 52.25 H new ATOM 0 HA2 GLY A 1 -7.931 3.724 -3.346 1.00 65.03 H new ATOM 0 HA3 GLY A 1 -8.211 3.601 -1.620 1.00 65.03 H new ATOM 8 N CYS A 2 -5.851 2.338 -3.399 1.00 52.01 N ATOM 9 CA CYS A 2 -4.544 1.693 -3.367 1.00 54.21 C ATOM 10 C CYS A 2 -3.448 2.663 -3.799 1.00 11.30 C ATOM 11 O CYS A 2 -3.676 3.543 -4.629 1.00 20.32 O ATOM 12 CB CYS A 2 -4.536 0.460 -4.273 1.00 73.14 C ATOM 13 SG CYS A 2 -2.982 -0.488 -4.226 1.00 55.03 S ATOM 0 H CYS A 2 -6.072 2.798 -4.282 1.00 52.01 H new ATOM 0 HA CYS A 2 -4.346 1.382 -2.341 1.00 54.21 H new ATOM 0 HB2 CYS A 2 -5.358 -0.195 -3.984 1.00 73.14 H new ATOM 0 HB3 CYS A 2 -4.726 0.775 -5.299 1.00 73.14 H new ATOM 18 N TRP A 3 -2.259 2.495 -3.231 1.00 45.23 N ATOM 19 CA TRP A 3 -1.127 3.354 -3.559 1.00 72.41 C ATOM 20 C TRP A 3 0.162 2.814 -2.951 1.00 2.52 C ATOM 21 O TRP A 3 0.157 2.154 -1.910 1.00 23.50 O ATOM 22 CB TRP A 3 -1.382 4.779 -3.061 1.00 12.03 C ATOM 23 CG TRP A 3 -1.337 4.903 -1.568 1.00 10.12 C ATOM 24 CD1 TRP A 3 -0.268 5.282 -0.809 1.00 11.51 C ATOM 25 CD2 TRP A 3 -2.409 4.646 -0.655 1.00 14.22 C ATOM 26 NE1 TRP A 3 -0.610 5.275 0.522 1.00 24.31 N ATOM 27 CE2 TRP A 3 -1.919 4.889 0.643 1.00 72.15 C ATOM 28 CE3 TRP A 3 -3.737 4.235 -0.806 1.00 62.21 C ATOM 29 CZ2 TRP A 3 -2.709 4.735 1.779 1.00 25.01 C ATOM 30 CZ3 TRP A 3 -4.520 4.081 0.322 1.00 62.11 C ATOM 31 CH2 TRP A 3 -4.005 4.331 1.600 1.00 52.34 C ATOM 0 H TRP A 3 -2.054 1.772 -2.541 1.00 45.23 H new ATOM 0 HA TRP A 3 -1.016 3.368 -4.643 1.00 72.41 H new ATOM 0 HB2 TRP A 3 -0.639 5.447 -3.497 1.00 12.03 H new ATOM 0 HB3 TRP A 3 -2.357 5.112 -3.417 1.00 12.03 H new ATOM 0 HD1 TRP A 3 0.704 5.548 -1.197 1.00 11.51 H new ATOM 0 HE1 TRP A 3 0.010 5.518 1.295 1.00 24.31 H new ATOM 0 HE3 TRP A 3 -4.144 4.041 -1.788 1.00 62.21 H new ATOM 0 HZ2 TRP A 3 -2.314 4.927 2.766 1.00 25.01 H new ATOM 0 HZ3 TRP A 3 -5.547 3.762 0.216 1.00 62.11 H new ATOM 0 HH2 TRP A 3 -4.643 4.203 2.462 1.00 52.34 H new ATOM 42 N PRO A 4 1.294 3.096 -3.613 1.00 74.22 N ATOM 43 CA PRO A 4 2.612 2.647 -3.154 1.00 52.21 C ATOM 44 C PRO A 4 3.059 3.363 -1.885 1.00 61.03 C ATOM 45 O PRO A 4 2.705 4.520 -1.655 1.00 54.12 O ATOM 46 CB PRO A 4 3.534 3.003 -4.323 1.00 51.52 C ATOM 47 CG PRO A 4 2.848 4.128 -5.017 1.00 62.24 C ATOM 48 CD PRO A 4 1.375 3.876 -4.859 1.00 33.34 C ATOM 0 HA PRO A 4 2.616 1.588 -2.898 1.00 52.21 H new ATOM 0 HB2 PRO A 4 4.523 3.298 -3.972 1.00 51.52 H new ATOM 0 HB3 PRO A 4 3.674 2.152 -4.990 1.00 51.52 H new ATOM 0 HG2 PRO A 4 3.129 5.086 -4.579 1.00 62.24 H new ATOM 0 HG3 PRO A 4 3.127 4.165 -6.070 1.00 62.24 H new ATOM 0 HD2 PRO A 4 0.813 4.807 -4.787 1.00 33.34 H new ATOM 0 HD3 PRO A 4 0.969 3.323 -5.706 1.00 33.34 H new ATOM 56 N VAL A 5 3.840 2.669 -1.063 1.00 13.12 N ATOM 57 CA VAL A 5 4.337 3.240 0.184 1.00 72.52 C ATOM 58 C VAL A 5 5.836 3.011 0.333 1.00 44.24 C ATOM 59 O VAL A 5 6.381 1.995 -0.099 1.00 24.12 O ATOM 60 CB VAL A 5 3.613 2.641 1.404 1.00 12.13 C ATOM 61 CG1 VAL A 5 2.224 3.243 1.550 1.00 50.40 C ATOM 62 CG2 VAL A 5 3.537 1.125 1.286 1.00 74.32 C ATOM 0 H VAL A 5 4.142 1.711 -1.238 1.00 13.12 H new ATOM 0 HA VAL A 5 4.138 4.311 0.143 1.00 72.52 H new ATOM 0 HB VAL A 5 4.184 2.885 2.300 1.00 12.13 H new ATOM 0 HG11 VAL A 5 1.728 2.807 2.417 1.00 50.40 H new ATOM 0 HG12 VAL A 5 2.307 4.322 1.683 1.00 50.40 H new ATOM 0 HG13 VAL A 5 1.640 3.032 0.654 1.00 50.40 H new ATOM 0 HG21 VAL A 5 3.022 0.718 2.156 1.00 74.32 H new ATOM 0 HG22 VAL A 5 2.989 0.857 0.382 1.00 74.32 H new ATOM 0 HG23 VAL A 5 4.545 0.713 1.235 1.00 74.32 H new ATOM 72 N PRO A 6 6.524 3.978 0.961 1.00 23.44 N ATOM 73 CA PRO A 6 7.970 3.904 1.183 1.00 72.01 C ATOM 74 C PRO A 6 8.346 2.837 2.206 1.00 61.23 C ATOM 75 O PRO A 6 9.086 3.105 3.153 1.00 44.24 O ATOM 76 CB PRO A 6 8.319 5.298 1.711 1.00 41.20 C ATOM 77 CG PRO A 6 7.056 5.799 2.323 1.00 51.40 C ATOM 78 CD PRO A 6 5.939 5.217 1.502 1.00 2.12 C ATOM 0 HA PRO A 6 8.508 3.629 0.276 1.00 72.01 H new ATOM 0 HB2 PRO A 6 9.124 5.253 2.445 1.00 41.20 H new ATOM 0 HB3 PRO A 6 8.656 5.953 0.907 1.00 41.20 H new ATOM 0 HG2 PRO A 6 6.977 5.489 3.365 1.00 51.40 H new ATOM 0 HG3 PRO A 6 7.022 6.888 2.312 1.00 51.40 H new ATOM 0 HD2 PRO A 6 5.057 5.013 2.110 1.00 2.12 H new ATOM 0 HD3 PRO A 6 5.629 5.895 0.707 1.00 2.12 H new ATOM 86 N TYR A 7 7.833 1.629 2.008 1.00 13.20 N ATOM 87 CA TYR A 7 8.113 0.522 2.915 1.00 41.50 C ATOM 88 C TYR A 7 7.277 -0.703 2.556 1.00 72.42 C ATOM 89 O TYR A 7 6.156 -0.595 2.057 1.00 3.23 O ATOM 90 CB TYR A 7 7.836 0.937 4.361 1.00 53.42 C ATOM 91 CG TYR A 7 6.555 1.720 4.532 1.00 24.54 C ATOM 92 CD1 TYR A 7 5.319 1.086 4.489 1.00 3.34 C ATOM 93 CD2 TYR A 7 6.578 3.094 4.733 1.00 30.44 C ATOM 94 CE1 TYR A 7 4.145 1.796 4.643 1.00 75.23 C ATOM 95 CE2 TYR A 7 5.409 3.813 4.890 1.00 52.14 C ATOM 96 CZ TYR A 7 4.195 3.160 4.843 1.00 53.14 C ATOM 97 OH TYR A 7 3.028 3.873 4.998 1.00 35.21 O ATOM 0 H TYR A 7 7.221 1.391 1.228 1.00 13.20 H new ATOM 0 HA TYR A 7 9.167 0.262 2.814 1.00 41.50 H new ATOM 0 HB2 TYR A 7 7.792 0.044 4.984 1.00 53.42 H new ATOM 0 HB3 TYR A 7 8.670 1.538 4.724 1.00 53.42 H new ATOM 0 HD1 TYR A 7 5.276 0.018 4.332 1.00 3.34 H new ATOM 0 HD2 TYR A 7 7.526 3.609 4.767 1.00 30.44 H new ATOM 0 HE1 TYR A 7 3.193 1.287 4.607 1.00 75.23 H new ATOM 0 HE2 TYR A 7 5.445 4.881 5.049 1.00 52.14 H new ATOM 0 HH TYR A 7 3.239 4.821 5.131 1.00 35.21 H new ATOM 107 N PRO A 8 7.832 -1.894 2.818 1.00 4.44 N ATOM 108 CA PRO A 8 7.155 -3.163 2.531 1.00 32.03 C ATOM 109 C PRO A 8 5.965 -3.406 3.454 1.00 75.24 C ATOM 110 O PRO A 8 6.053 -3.255 4.673 1.00 33.42 O ATOM 111 CB PRO A 8 8.244 -4.210 2.777 1.00 60.31 C ATOM 112 CG PRO A 8 9.180 -3.564 3.740 1.00 71.41 C ATOM 113 CD PRO A 8 9.164 -2.097 3.412 1.00 32.20 C ATOM 0 HA PRO A 8 6.743 -3.186 1.522 1.00 32.03 H new ATOM 0 HB2 PRO A 8 7.825 -5.128 3.188 1.00 60.31 H new ATOM 0 HB3 PRO A 8 8.752 -4.478 1.851 1.00 60.31 H new ATOM 0 HG2 PRO A 8 8.863 -3.737 4.768 1.00 71.41 H new ATOM 0 HG3 PRO A 8 10.185 -3.975 3.643 1.00 71.41 H new ATOM 0 HD2 PRO A 8 9.304 -1.485 4.303 1.00 32.20 H new ATOM 0 HD3 PRO A 8 9.959 -1.832 2.715 1.00 32.20 H new ATOM 121 N PRO A 9 4.825 -3.791 2.862 1.00 21.11 N ATOM 122 CA PRO A 9 4.709 -3.975 1.412 1.00 75.34 C ATOM 123 C PRO A 9 4.769 -2.652 0.655 1.00 43.45 C ATOM 124 O PRO A 9 4.110 -1.681 1.026 1.00 51.32 O ATOM 125 CB PRO A 9 3.332 -4.623 1.246 1.00 62.32 C ATOM 126 CG PRO A 9 2.561 -4.189 2.445 1.00 60.14 C ATOM 127 CD PRO A 9 3.562 -4.078 3.562 1.00 43.41 C ATOM 0 HA PRO A 9 5.527 -4.572 1.009 1.00 75.34 H new ATOM 0 HB2 PRO A 9 2.849 -4.296 0.325 1.00 62.32 H new ATOM 0 HB3 PRO A 9 3.409 -5.709 1.197 1.00 62.32 H new ATOM 0 HG2 PRO A 9 2.067 -3.234 2.267 1.00 60.14 H new ATOM 0 HG3 PRO A 9 1.781 -4.910 2.690 1.00 60.14 H new ATOM 0 HD2 PRO A 9 3.299 -3.282 4.259 1.00 43.41 H new ATOM 0 HD3 PRO A 9 3.623 -5.000 4.140 1.00 43.41 H new ATOM 135 N PHE A 10 5.564 -2.622 -0.411 1.00 53.22 N ATOM 136 CA PHE A 10 5.712 -1.418 -1.220 1.00 72.34 C ATOM 137 C PHE A 10 4.370 -0.994 -1.813 1.00 43.45 C ATOM 138 O PHE A 10 4.200 0.151 -2.235 1.00 10.23 O ATOM 139 CB PHE A 10 6.726 -1.652 -2.341 1.00 44.32 C ATOM 140 CG PHE A 10 8.135 -1.821 -1.849 1.00 62.22 C ATOM 141 CD1 PHE A 10 8.831 -0.745 -1.322 1.00 55.03 C ATOM 142 CD2 PHE A 10 8.764 -3.053 -1.915 1.00 34.13 C ATOM 143 CE1 PHE A 10 10.128 -0.896 -0.867 1.00 72.34 C ATOM 144 CE2 PHE A 10 10.060 -3.211 -1.461 1.00 61.24 C ATOM 145 CZ PHE A 10 10.743 -2.130 -0.939 1.00 50.22 C ATOM 0 H PHE A 10 6.115 -3.417 -0.734 1.00 53.22 H new ATOM 0 HA PHE A 10 6.074 -0.618 -0.574 1.00 72.34 H new ATOM 0 HB2 PHE A 10 6.437 -2.540 -2.902 1.00 44.32 H new ATOM 0 HB3 PHE A 10 6.690 -0.811 -3.034 1.00 44.32 H new ATOM 0 HD1 PHE A 10 8.355 0.223 -1.266 1.00 55.03 H new ATOM 0 HD2 PHE A 10 8.236 -3.900 -2.326 1.00 34.13 H new ATOM 0 HE1 PHE A 10 10.659 -0.050 -0.456 1.00 72.34 H new ATOM 0 HE2 PHE A 10 10.538 -4.178 -1.514 1.00 61.24 H new ATOM 0 HZ PHE A 10 11.757 -2.250 -0.587 1.00 50.22 H new ATOM 155 N PHE A 11 3.423 -1.924 -1.841 1.00 22.02 N ATOM 156 CA PHE A 11 2.097 -1.648 -2.384 1.00 12.42 C ATOM 157 C PHE A 11 1.028 -1.788 -1.304 1.00 73.12 C ATOM 158 O PHE A 11 0.929 -2.823 -0.644 1.00 21.43 O ATOM 159 CB PHE A 11 1.791 -2.595 -3.546 1.00 1.55 C ATOM 160 CG PHE A 11 2.193 -4.019 -3.281 1.00 72.22 C ATOM 161 CD1 PHE A 11 1.313 -4.899 -2.670 1.00 71.15 C ATOM 162 CD2 PHE A 11 3.449 -4.476 -3.642 1.00 51.23 C ATOM 163 CE1 PHE A 11 1.679 -6.208 -2.426 1.00 42.31 C ATOM 164 CE2 PHE A 11 3.821 -5.785 -3.401 1.00 21.32 C ATOM 165 CZ PHE A 11 2.935 -6.652 -2.791 1.00 2.22 C ATOM 0 H PHE A 11 3.548 -2.875 -1.495 1.00 22.02 H new ATOM 0 HA PHE A 11 2.088 -0.621 -2.750 1.00 12.42 H new ATOM 0 HB2 PHE A 11 0.723 -2.561 -3.760 1.00 1.55 H new ATOM 0 HB3 PHE A 11 2.306 -2.240 -4.439 1.00 1.55 H new ATOM 0 HD1 PHE A 11 0.330 -4.557 -2.382 1.00 71.15 H new ATOM 0 HD2 PHE A 11 4.146 -3.802 -4.117 1.00 51.23 H new ATOM 0 HE1 PHE A 11 0.984 -6.884 -1.950 1.00 42.31 H new ATOM 0 HE2 PHE A 11 4.803 -6.130 -3.689 1.00 21.32 H new ATOM 0 HZ PHE A 11 3.224 -7.675 -2.600 1.00 2.22 H new ATOM 175 N ASP A 12 0.232 -0.739 -1.129 1.00 21.20 N ATOM 176 CA ASP A 12 -0.830 -0.744 -0.130 1.00 21.52 C ATOM 177 C ASP A 12 -2.194 -0.543 -0.785 1.00 41.12 C ATOM 178 O ASP A 12 -2.478 0.519 -1.340 1.00 4.11 O ATOM 179 CB ASP A 12 -0.586 0.349 0.911 1.00 61.05 C ATOM 180 CG ASP A 12 -1.139 -0.016 2.275 1.00 65.44 C ATOM 181 OD1 ASP A 12 -2.070 -0.846 2.335 1.00 63.54 O ATOM 182 OD2 ASP A 12 -0.641 0.529 3.283 1.00 70.14 O ATOM 0 H ASP A 12 0.302 0.125 -1.666 1.00 21.20 H new ATOM 0 HA ASP A 12 -0.824 -1.715 0.365 1.00 21.52 H new ATOM 0 HB2 ASP A 12 0.485 0.535 0.994 1.00 61.05 H new ATOM 0 HB3 ASP A 12 -1.045 1.278 0.573 1.00 61.05 H new ATOM 187 N CYS A 13 -3.033 -1.571 -0.719 1.00 34.14 N ATOM 188 CA CYS A 13 -4.366 -1.510 -1.305 1.00 63.41 C ATOM 189 C CYS A 13 -5.439 -1.737 -0.245 1.00 23.43 C ATOM 190 O CYS A 13 -5.438 -2.756 0.446 1.00 33.30 O ATOM 191 CB CYS A 13 -4.504 -2.550 -2.418 1.00 23.32 C ATOM 192 SG CYS A 13 -3.290 -2.365 -3.765 1.00 74.30 S ATOM 0 H CYS A 13 -2.813 -2.457 -0.265 1.00 34.14 H new ATOM 0 HA CYS A 13 -4.504 -0.515 -1.727 1.00 63.41 H new ATOM 0 HB2 CYS A 13 -4.401 -3.545 -1.985 1.00 23.32 H new ATOM 0 HB3 CYS A 13 -5.508 -2.487 -2.837 1.00 23.32 H new ATOM 197 N LYS A 14 -6.354 -0.782 -0.123 1.00 32.43 N ATOM 198 CA LYS A 14 -7.435 -0.877 0.852 1.00 33.35 C ATOM 199 C LYS A 14 -8.794 -0.759 0.169 1.00 14.12 C ATOM 200 O LYS A 14 -9.487 0.252 0.284 1.00 35.22 O ATOM 201 CB LYS A 14 -7.290 0.214 1.914 1.00 53.41 C ATOM 202 CG LYS A 14 -8.022 -0.095 3.208 1.00 14.24 C ATOM 203 CD LYS A 14 -8.690 1.144 3.781 1.00 55.14 C ATOM 204 CE LYS A 14 -7.678 2.068 4.443 1.00 4.34 C ATOM 205 NZ LYS A 14 -8.319 3.298 4.982 1.00 65.33 N ATOM 0 H LYS A 14 -6.369 0.068 -0.687 1.00 32.43 H new ATOM 0 HA LYS A 14 -7.372 -1.853 1.333 1.00 33.35 H new ATOM 0 HB2 LYS A 14 -6.232 0.360 2.131 1.00 53.41 H new ATOM 0 HB3 LYS A 14 -7.665 1.154 1.510 1.00 53.41 H new ATOM 0 HG2 LYS A 14 -8.773 -0.864 3.027 1.00 14.24 H new ATOM 0 HG3 LYS A 14 -7.320 -0.501 3.936 1.00 14.24 H new ATOM 0 HD2 LYS A 14 -9.208 1.680 2.986 1.00 55.14 H new ATOM 0 HD3 LYS A 14 -9.445 0.848 4.510 1.00 55.14 H new ATOM 0 HE2 LYS A 14 -7.176 1.537 5.251 1.00 4.34 H new ATOM 0 HE3 LYS A 14 -6.912 2.345 3.719 1.00 4.34 H new ATOM 0 HZ1 LYS A 14 -7.596 3.901 5.425 1.00 65.33 H new ATOM 0 HZ2 LYS A 14 -8.777 3.819 4.207 1.00 65.33 H new ATOM 0 HZ3 LYS A 14 -9.032 3.035 5.692 1.00 65.33 H new ATOM 219 N PRO A 15 -9.187 -1.816 -0.556 1.00 14.24 N ATOM 220 CA PRO A 15 -10.468 -1.856 -1.268 1.00 64.03 C ATOM 221 C PRO A 15 -11.657 -1.942 -0.318 1.00 2.24 C ATOM 222 O PRO A 15 -11.576 -2.568 0.738 1.00 25.32 O ATOM 223 CB PRO A 15 -10.365 -3.129 -2.113 1.00 50.24 C ATOM 224 CG PRO A 15 -9.396 -3.991 -1.380 1.00 4.14 C ATOM 225 CD PRO A 15 -8.412 -3.056 -0.736 1.00 75.40 C ATOM 0 HA PRO A 15 -10.637 -0.952 -1.853 1.00 64.03 H new ATOM 0 HB2 PRO A 15 -11.334 -3.618 -2.212 1.00 50.24 H new ATOM 0 HB3 PRO A 15 -10.015 -2.908 -3.121 1.00 50.24 H new ATOM 0 HG2 PRO A 15 -9.904 -4.599 -0.631 1.00 4.14 H new ATOM 0 HG3 PRO A 15 -8.893 -4.678 -2.061 1.00 4.14 H new ATOM 0 HD2 PRO A 15 -8.051 -3.446 0.216 1.00 75.40 H new ATOM 0 HD3 PRO A 15 -7.538 -2.896 -1.367 1.00 75.40 H new ATOM 233 N ASN A 16 -12.762 -1.309 -0.701 1.00 45.51 N ATOM 234 CA ASN A 16 -13.969 -1.315 0.117 1.00 13.03 C ATOM 235 C ASN A 16 -15.150 -1.892 -0.658 1.00 63.12 C ATOM 236 O ASN A 16 -15.149 -3.066 -1.026 1.00 43.12 O ATOM 237 CB ASN A 16 -14.298 0.103 0.587 1.00 75.34 C ATOM 238 CG ASN A 16 -14.628 1.033 -0.565 1.00 10.41 C ATOM 239 OD1 ASN A 16 -15.795 1.319 -0.830 1.00 65.11 O ATOM 240 ND2 ASN A 16 -13.598 1.509 -1.255 1.00 3.22 N ATOM 0 H ASN A 16 -12.846 -0.786 -1.573 1.00 45.51 H new ATOM 0 HA ASN A 16 -13.785 -1.946 0.986 1.00 13.03 H new ATOM 0 HB2 ASN A 16 -15.143 0.068 1.275 1.00 75.34 H new ATOM 0 HB3 ASN A 16 -13.451 0.504 1.143 1.00 75.34 H new ATOM 0 HD21 ASN A 16 -13.758 2.139 -2.041 1.00 3.22 H new ATOM 0 HD22 ASN A 16 -12.647 1.244 -0.999 1.00 3.22 H new TER 247 ASN A 16