USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot -37:sc= 1.08 USER MOD Single : A 9 ASN : amide:sc= -2.78! C(o=-2.8!,f=-6.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0883 X(o=-0.088,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.411 0.104 -2.243 1.00 1.00 N ATOM 22 CA CYS A 3 -4.438 1.080 -1.149 1.00 1.00 C ATOM 23 C CYS A 3 -5.221 0.541 0.040 1.00 1.00 C ATOM 24 O CYS A 3 -5.244 1.149 1.108 1.00 1.00 O ATOM 25 CB CYS A 3 -5.056 2.404 -1.608 1.00 1.00 C ATOM 26 SG CYS A 3 -3.959 3.779 -1.157 1.00 1.00 S ATOM 0 HA CYS A 3 -3.406 1.258 -0.845 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.212 2.389 -2.687 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.034 2.540 -1.146 1.00 1.00 H new ATOM 31 N SER A 4 -5.850 -0.609 -0.155 1.00 1.00 N ATOM 32 CA SER A 4 -6.628 -1.246 0.900 1.00 1.00 C ATOM 33 C SER A 4 -6.196 -2.699 1.077 1.00 1.00 C ATOM 34 O SER A 4 -6.879 -3.480 1.746 1.00 1.00 O ATOM 35 CB SER A 4 -8.110 -1.194 0.542 1.00 1.00 C ATOM 36 OG SER A 4 -8.866 -1.749 1.612 1.00 1.00 O ATOM 0 H SER A 4 -5.837 -1.122 -1.036 1.00 1.00 H new ATOM 0 HA SER A 4 -6.456 -0.712 1.835 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.417 -0.164 0.359 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.295 -1.750 -0.377 1.00 1.00 H new ATOM 0 HG SER A 4 -8.378 -2.506 1.999 1.00 1.00 H new ATOM 42 N ASP A 5 -5.067 -3.055 0.468 1.00 1.00 N ATOM 43 CA ASP A 5 -4.549 -4.418 0.552 1.00 1.00 C ATOM 44 C ASP A 5 -3.189 -4.452 1.258 1.00 1.00 C ATOM 45 O ASP A 5 -2.285 -3.673 0.933 1.00 1.00 O ATOM 46 CB ASP A 5 -4.410 -5.000 -0.859 1.00 1.00 C ATOM 47 CG ASP A 5 -4.664 -6.494 -0.828 1.00 1.00 C ATOM 48 OD1 ASP A 5 -3.750 -7.220 -0.487 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.768 -6.895 -1.144 1.00 1.00 O ATOM 0 H ASP A 5 -4.495 -2.420 -0.088 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.250 -5.016 1.134 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.117 -4.516 -1.533 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.411 -4.800 -1.248 1.00 1.00 H new ATOM 54 N PRO A 6 -3.023 -5.343 2.204 1.00 1.00 N ATOM 55 CA PRO A 6 -1.743 -5.482 2.960 1.00 1.00 C ATOM 56 C PRO A 6 -0.573 -5.848 2.046 1.00 1.00 C ATOM 57 O PRO A 6 0.576 -5.528 2.343 1.00 1.00 O ATOM 58 CB PRO A 6 -2.024 -6.595 3.978 1.00 1.00 C ATOM 59 CG PRO A 6 -3.222 -7.323 3.463 1.00 1.00 C ATOM 60 CD PRO A 6 -4.032 -6.313 2.657 1.00 1.00 C ATOM 0 HA PRO A 6 -1.447 -4.546 3.433 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.169 -7.265 4.071 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -2.214 -6.181 4.968 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.925 -8.167 2.840 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.813 -7.726 4.285 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.540 -6.786 1.816 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.800 -5.837 3.267 1.00 1.00 H new ATOM 68 N ARG A 7 -0.864 -6.511 0.934 1.00 1.00 N ATOM 69 CA ARG A 7 0.192 -6.896 0.001 1.00 1.00 C ATOM 70 C ARG A 7 0.664 -5.686 -0.805 1.00 1.00 C ATOM 71 O ARG A 7 1.801 -5.646 -1.279 1.00 1.00 O ATOM 72 CB ARG A 7 -0.302 -8.004 -0.937 1.00 1.00 C ATOM 73 CG ARG A 7 0.606 -9.236 -0.801 1.00 1.00 C ATOM 74 CD ARG A 7 1.999 -8.916 -1.355 1.00 1.00 C ATOM 75 NE ARG A 7 2.831 -8.318 -0.308 1.00 1.00 N ATOM 76 CZ ARG A 7 3.893 -7.591 -0.597 1.00 1.00 C ATOM 77 NH1 ARG A 7 4.263 -7.434 -1.813 1.00 1.00 N ATOM 78 NH2 ARG A 7 4.581 -7.054 0.346 1.00 1.00 N ATOM 0 H ARG A 7 -1.805 -6.790 0.657 1.00 1.00 H new ATOM 0 HA ARG A 7 1.037 -7.278 0.575 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.331 -8.269 -0.693 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.300 -7.650 -1.968 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.680 -9.532 0.246 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.174 -10.079 -1.341 1.00 1.00 H new ATOM 0 HD2 ARG A 7 2.469 -9.826 -1.728 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.915 -8.232 -2.199 1.00 1.00 H new ATOM 0 HE ARG A 7 2.583 -8.468 0.670 1.00 1.00 H new ATOM 0 HH11 ARG A 7 3.735 -7.873 -2.567 1.00 1.00 H new ATOM 0 HH12 ARG A 7 5.086 -6.870 -2.027 1.00 1.00 H new ATOM 0 HH21 ARG A 7 4.306 -7.190 1.319 1.00 1.00 H new ATOM 0 HH22 ARG A 7 5.402 -6.492 0.122 1.00 1.00 H new ATOM 103 N ASN A 9 -0.203 -1.960 0.189 1.00 1.00 N ATOM 104 CA ASN A 9 0.152 -0.936 1.178 1.00 1.00 C ATOM 105 C ASN A 9 1.534 -1.182 1.800 1.00 1.00 C ATOM 106 O ASN A 9 2.226 -0.237 2.180 1.00 1.00 O ATOM 107 CB ASN A 9 -0.905 -0.922 2.288 1.00 1.00 C ATOM 108 CG ASN A 9 -1.870 0.235 2.084 1.00 1.00 C ATOM 109 OD1 ASN A 9 -1.471 1.393 2.130 1.00 1.00 O ATOM 110 ND2 ASN A 9 -3.122 -0.012 1.860 1.00 1.00 N ATOM 0 HA ASN A 9 0.188 0.024 0.663 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -1.452 -1.865 2.290 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.420 -0.833 3.260 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.777 0.758 1.722 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.453 -0.976 1.822 1.00 1.00 H new ATOM 117 N TYR A 10 1.926 -2.448 1.921 1.00 1.00 N ATOM 118 CA TYR A 10 3.223 -2.778 2.517 1.00 1.00 C ATOM 119 C TYR A 10 4.366 -2.543 1.526 1.00 1.00 C ATOM 120 O TYR A 10 5.463 -2.128 1.915 1.00 1.00 O ATOM 121 CB TYR A 10 3.230 -4.240 2.977 1.00 1.00 C ATOM 122 CG TYR A 10 2.522 -4.362 4.309 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.201 -3.917 4.450 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.186 -4.924 5.403 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.547 -4.040 5.683 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.533 -5.044 6.636 1.00 1.00 C ATOM 127 CZ TYR A 10 1.213 -4.602 6.774 1.00 1.00 C ATOM 128 OH TYR A 10 0.569 -4.723 7.986 1.00 1.00 O ATOM 0 H TYR A 10 1.376 -3.253 1.620 1.00 1.00 H new ATOM 0 HA TYR A 10 3.376 -2.123 3.375 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.737 -4.867 2.234 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.256 -4.598 3.066 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.686 -3.479 3.608 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.205 -5.266 5.297 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.473 -3.700 5.790 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.048 -5.478 7.480 1.00 1.00 H new ATOM 0 HH TYR A 10 1.174 -5.135 8.638 1.00 1.00 H new ATOM 138 N ASP A 11 4.101 -2.809 0.250 1.00 1.00 N ATOM 139 CA ASP A 11 5.111 -2.626 -0.790 1.00 1.00 C ATOM 140 C ASP A 11 5.022 -1.223 -1.398 1.00 1.00 C ATOM 141 O ASP A 11 5.995 -0.716 -1.960 1.00 1.00 O ATOM 142 CB ASP A 11 4.931 -3.694 -1.876 1.00 1.00 C ATOM 143 CG ASP A 11 6.163 -4.581 -1.937 1.00 1.00 C ATOM 144 OD1 ASP A 11 7.248 -4.048 -2.073 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.010 -5.782 -1.826 1.00 1.00 O ATOM 0 H ASP A 11 3.201 -3.150 -0.088 1.00 1.00 H new ATOM 0 HA ASP A 11 6.099 -2.734 -0.342 1.00 1.00 H new ATOM 0 HB2 ASP A 11 4.048 -4.297 -1.663 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.766 -3.218 -2.843 1.00 1.00 H new ATOM 150 N HIS A 12 3.856 -0.601 -1.275 1.00 1.00 N ATOM 151 CA HIS A 12 3.652 0.748 -1.806 1.00 1.00 C ATOM 152 C HIS A 12 3.526 1.763 -0.662 1.00 1.00 C ATOM 153 O HIS A 12 2.429 2.203 -0.325 1.00 1.00 O ATOM 154 CB HIS A 12 2.385 0.779 -2.670 1.00 1.00 C ATOM 155 CG HIS A 12 2.559 -0.108 -3.868 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.735 0.403 -5.141 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.571 -1.471 -4.006 1.00 1.00 C ATOM 158 CE1 HIS A 12 2.847 -0.636 -5.986 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.756 -1.805 -5.346 1.00 1.00 N ATOM 0 H HIS A 12 3.039 -1.003 -0.815 1.00 1.00 H new ATOM 0 HA HIS A 12 4.514 1.017 -2.417 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.527 0.449 -2.084 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.178 1.800 -2.990 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.455 -2.179 -3.199 1.00 1.00 H new ATOM 0 HE1 HIS A 12 2.993 -0.538 -7.052 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.810 -2.740 -5.751 1.00 1.00 H new ATOM 167 N PRO A 13 4.623 2.140 -0.057 1.00 1.00 N ATOM 168 CA PRO A 13 4.620 3.120 1.073 1.00 1.00 C ATOM 169 C PRO A 13 4.437 4.565 0.602 1.00 1.00 C ATOM 170 O PRO A 13 4.342 5.485 1.414 1.00 1.00 O ATOM 171 CB PRO A 13 6.001 2.925 1.698 1.00 1.00 C ATOM 172 CG PRO A 13 6.875 2.491 0.567 1.00 1.00 C ATOM 173 CD PRO A 13 5.987 1.677 -0.374 1.00 1.00 C ATOM 0 HA PRO A 13 3.792 2.950 1.762 1.00 1.00 H new ATOM 0 HB2 PRO A 13 6.366 3.849 2.147 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.975 2.175 2.488 1.00 1.00 H new ATOM 0 HG2 PRO A 13 7.301 3.352 0.052 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.710 1.891 0.929 1.00 1.00 H new ATOM 0 HD2 PRO A 13 6.239 1.859 -1.419 1.00 1.00 H new ATOM 0 HD3 PRO A 13 6.096 0.606 -0.201 1.00 1.00 H new ATOM 181 N GLU A 14 4.408 4.761 -0.711 1.00 1.00 N ATOM 182 CA GLU A 14 4.255 6.105 -1.270 1.00 1.00 C ATOM 183 C GLU A 14 2.787 6.471 -1.497 1.00 1.00 C ATOM 184 O GLU A 14 2.484 7.596 -1.898 1.00 1.00 O ATOM 185 CB GLU A 14 5.029 6.207 -2.588 1.00 1.00 C ATOM 186 CG GLU A 14 4.418 5.264 -3.636 1.00 1.00 C ATOM 187 CD GLU A 14 4.257 5.990 -4.963 1.00 1.00 C ATOM 188 OE1 GLU A 14 5.244 6.139 -5.658 1.00 1.00 O ATOM 189 OE2 GLU A 14 3.152 6.392 -5.257 1.00 1.00 O ATOM 0 H GLU A 14 4.487 4.017 -1.405 1.00 1.00 H new ATOM 0 HA GLU A 14 4.659 6.812 -0.546 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.005 7.234 -2.954 1.00 1.00 H new ATOM 0 HB3 GLU A 14 6.076 5.951 -2.424 1.00 1.00 H new ATOM 0 HG2 GLU A 14 5.056 4.390 -3.766 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.449 4.903 -3.291 1.00 1.00 H new ATOM 196 N ILE A 15 1.882 5.529 -1.247 1.00 1.00 N ATOM 197 CA ILE A 15 0.452 5.787 -1.438 1.00 1.00 C ATOM 198 C ILE A 15 -0.255 6.013 -0.096 1.00 1.00 C ATOM 199 O ILE A 15 -0.191 7.104 0.477 1.00 1.00 O ATOM 200 CB ILE A 15 -0.202 4.616 -2.191 1.00 1.00 C ATOM 201 CG1 ILE A 15 0.376 3.289 -1.699 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.080 4.741 -3.688 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.521 2.139 -2.163 1.00 1.00 C ATOM 0 H ILE A 15 2.106 4.591 -0.916 1.00 1.00 H new ATOM 0 HA ILE A 15 0.349 6.696 -2.031 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.276 4.643 -2.008 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.387 3.155 -2.085 1.00 1.00 H new ATOM 0 HG13 ILE A 15 0.448 3.292 -0.611 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -0.385 3.909 -4.217 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.330 5.681 -4.058 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.156 4.722 -3.858 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.110 1.192 -1.813 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.523 2.272 -1.756 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.570 2.132 -3.252 1.00 1.00 H new ATOM 215 N CYS A 16 -0.939 4.982 0.395 1.00 1.00 N ATOM 216 CA CYS A 16 -1.667 5.079 1.662 1.00 1.00 C ATOM 217 C CYS A 16 -0.743 4.784 2.844 1.00 1.00 C ATOM 218 O CYS A 16 -0.523 5.642 3.697 1.00 1.00 O ATOM 219 CB CYS A 16 -2.832 4.084 1.664 1.00 1.00 C ATOM 220 SG CYS A 16 -2.698 2.999 0.218 1.00 1.00 S ATOM 0 H CYS A 16 -1.006 4.072 -0.062 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.048 6.095 1.764 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.818 3.492 2.579 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.782 4.619 1.645 1.00 1.00 H new