USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1.56 K(o=-1.6,f=-2.1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.626 F(o=-1.8!,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -5.144 0.719 0.997 1.00 1.00 N ATOM 22 CA CYS A 3 -5.197 1.493 2.241 1.00 1.00 C ATOM 23 C CYS A 3 -5.140 0.580 3.463 1.00 1.00 C ATOM 24 O CYS A 3 -4.457 0.880 4.442 1.00 1.00 O ATOM 25 CB CYS A 3 -6.487 2.318 2.285 1.00 1.00 C ATOM 26 SG CYS A 3 -6.078 4.081 2.249 1.00 1.00 S ATOM 0 HA CYS A 3 -4.331 2.155 2.263 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.123 2.064 1.437 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.051 2.083 3.188 1.00 1.00 H new ATOM 31 N SER A 4 -5.865 -0.532 3.399 1.00 1.00 N ATOM 32 CA SER A 4 -5.898 -1.487 4.511 1.00 1.00 C ATOM 33 C SER A 4 -5.317 -2.839 4.090 1.00 1.00 C ATOM 34 O SER A 4 -5.749 -3.887 4.574 1.00 1.00 O ATOM 35 CB SER A 4 -7.339 -1.679 4.994 1.00 1.00 C ATOM 36 OG SER A 4 -8.127 -0.559 4.595 1.00 1.00 O ATOM 0 H SER A 4 -6.436 -0.797 2.596 1.00 1.00 H new ATOM 0 HA SER A 4 -5.290 -1.084 5.321 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.754 -2.597 4.577 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.359 -1.784 6.079 1.00 1.00 H new ATOM 0 HG SER A 4 -9.049 -0.682 4.902 1.00 1.00 H new ATOM 42 N ASP A 5 -4.340 -2.807 3.189 1.00 1.00 N ATOM 43 CA ASP A 5 -3.705 -4.032 2.710 1.00 1.00 C ATOM 44 C ASP A 5 -2.174 -3.936 2.804 1.00 1.00 C ATOM 45 O ASP A 5 -1.486 -3.688 1.806 1.00 1.00 O ATOM 46 CB ASP A 5 -4.134 -4.292 1.261 1.00 1.00 C ATOM 47 CG ASP A 5 -4.989 -5.548 1.167 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.614 -6.542 1.753 1.00 1.00 O ATOM 49 OD2 ASP A 5 -5.999 -5.505 0.491 1.00 1.00 O ATOM 0 H ASP A 5 -3.971 -1.950 2.777 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.024 -4.862 3.340 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.694 -3.436 0.884 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.252 -4.399 0.630 1.00 1.00 H new ATOM 54 N PRO A 6 -1.630 -4.148 3.978 1.00 1.00 N ATOM 55 CA PRO A 6 -0.155 -4.099 4.202 1.00 1.00 C ATOM 56 C PRO A 6 0.555 -5.169 3.382 1.00 1.00 C ATOM 57 O PRO A 6 1.784 -5.254 3.357 1.00 1.00 O ATOM 58 CB PRO A 6 0.007 -4.339 5.709 1.00 1.00 C ATOM 59 CG PRO A 6 -1.274 -4.962 6.161 1.00 1.00 C ATOM 60 CD PRO A 6 -2.362 -4.467 5.212 1.00 1.00 C ATOM 0 HA PRO A 6 0.287 -3.153 3.890 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.854 -4.995 5.912 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.195 -3.404 6.236 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.205 -6.050 6.137 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.500 -4.680 7.189 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.122 -5.230 5.041 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.874 -3.592 5.612 1.00 1.00 H new ATOM 68 N ARG A 7 -0.245 -5.985 2.708 1.00 1.00 N ATOM 69 CA ARG A 7 0.282 -7.057 1.874 1.00 1.00 C ATOM 70 C ARG A 7 0.352 -6.617 0.406 1.00 1.00 C ATOM 71 O ARG A 7 0.810 -7.371 -0.458 1.00 1.00 O ATOM 72 CB ARG A 7 -0.608 -8.297 2.014 1.00 1.00 C ATOM 73 CG ARG A 7 -2.027 -7.977 1.537 1.00 1.00 C ATOM 74 CD ARG A 7 -2.322 -8.765 0.264 1.00 1.00 C ATOM 75 NE ARG A 7 -1.395 -8.356 -0.791 1.00 1.00 N ATOM 76 CZ ARG A 7 -1.803 -7.906 -1.961 1.00 1.00 C ATOM 77 NH1 ARG A 7 -3.056 -7.810 -2.239 1.00 1.00 N ATOM 78 NH2 ARG A 7 -0.930 -7.551 -2.831 1.00 1.00 N ATOM 0 H ARG A 7 -1.263 -5.925 2.723 1.00 1.00 H new ATOM 0 HA ARG A 7 1.292 -7.298 2.204 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.195 -9.119 1.429 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.630 -8.624 3.053 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -2.750 -8.233 2.312 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.127 -6.908 1.348 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.224 -9.834 0.455 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -3.350 -8.591 -0.054 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.393 -8.422 -0.614 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.754 -8.085 -1.548 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.351 -7.459 -3.150 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.064 -7.619 -2.613 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.230 -7.201 -3.741 1.00 1.00 H new ATOM 103 N ASN A 9 0.890 -2.851 -0.307 1.00 1.00 N ATOM 104 CA ASN A 9 1.759 -1.675 -0.288 1.00 1.00 C ATOM 105 C ASN A 9 3.181 -2.028 -0.742 1.00 1.00 C ATOM 106 O ASN A 9 3.706 -3.087 -0.404 1.00 1.00 O ATOM 107 CB ASN A 9 1.786 -1.082 1.130 1.00 1.00 C ATOM 108 CG ASN A 9 2.897 -1.720 1.952 1.00 1.00 C ATOM 109 OD1 ASN A 9 2.652 -2.652 2.711 1.00 1.00 O ATOM 110 ND2 ASN A 9 4.111 -1.276 1.843 1.00 1.00 N ATOM 0 HA ASN A 9 1.361 -0.938 -0.985 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.938 -0.004 1.077 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.825 -1.245 1.617 1.00 1.00 H new ATOM 0 HD21 ASN A 9 4.861 -1.702 2.388 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.316 -0.501 1.212 1.00 1.00 H new ATOM 117 N TYR A 10 3.793 -1.135 -1.509 1.00 1.00 N ATOM 118 CA TYR A 10 5.145 -1.359 -2.002 1.00 1.00 C ATOM 119 C TYR A 10 6.181 -0.781 -1.034 1.00 1.00 C ATOM 120 O TYR A 10 5.850 -0.389 0.088 1.00 1.00 O ATOM 121 CB TYR A 10 5.311 -0.723 -3.391 1.00 1.00 C ATOM 122 CG TYR A 10 4.020 -0.077 -3.842 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.880 -0.860 -4.057 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.964 1.307 -4.042 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.684 -0.258 -4.472 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.769 1.908 -4.459 1.00 1.00 C ATOM 127 CZ TYR A 10 1.631 1.126 -4.673 1.00 1.00 C ATOM 128 OH TYR A 10 0.455 1.720 -5.076 1.00 1.00 O ATOM 0 H TYR A 10 3.376 -0.252 -1.802 1.00 1.00 H new ATOM 0 HA TYR A 10 5.308 -2.434 -2.078 1.00 1.00 H new ATOM 0 HB2 TYR A 10 6.106 0.023 -3.362 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.613 -1.484 -4.111 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.922 -1.928 -3.903 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.843 1.912 -3.875 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.804 -0.862 -4.637 1.00 1.00 H new ATOM 0 HE2 TYR A 10 2.727 2.976 -4.615 1.00 1.00 H new ATOM 0 HH TYR A 10 0.591 2.686 -5.168 1.00 1.00 H new ATOM 138 N ASP A 11 7.434 -0.728 -1.479 1.00 1.00 N ATOM 139 CA ASP A 11 8.519 -0.195 -0.651 1.00 1.00 C ATOM 140 C ASP A 11 8.470 1.334 -0.604 1.00 1.00 C ATOM 141 O ASP A 11 9.258 1.979 0.091 1.00 1.00 O ATOM 142 CB ASP A 11 9.865 -0.663 -1.217 1.00 1.00 C ATOM 143 CG ASP A 11 10.647 -1.412 -0.150 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.838 -0.859 0.913 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.040 -2.529 -0.410 1.00 1.00 O ATOM 0 H ASP A 11 7.725 -1.045 -2.404 1.00 1.00 H new ATOM 0 HA ASP A 11 8.400 -0.567 0.367 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.701 -1.309 -2.080 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.440 0.195 -1.566 1.00 1.00 H new ATOM 150 N HIS A 12 7.535 1.900 -1.347 1.00 1.00 N ATOM 151 CA HIS A 12 7.361 3.351 -1.401 1.00 1.00 C ATOM 152 C HIS A 12 5.963 3.692 -1.919 1.00 1.00 C ATOM 153 O HIS A 12 5.804 4.259 -3.001 1.00 1.00 O ATOM 154 CB HIS A 12 8.437 3.981 -2.302 1.00 1.00 C ATOM 155 CG HIS A 12 8.591 3.186 -3.567 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.835 2.190 -4.119 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.656 3.374 -4.430 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.421 1.756 -5.306 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.517 2.506 -5.447 1.00 1.00 N flip ATOM 0 H HIS A 12 6.878 1.378 -1.927 1.00 1.00 H new ATOM 0 HA HIS A 12 7.469 3.758 -0.396 1.00 1.00 H new ATOM 0 HB2 HIS A 12 8.164 5.009 -2.542 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.388 4.020 -1.771 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.456 4.090 -4.308 1.00 1.00 H new ATOM 0 HE1 HIS A 12 8.066 0.981 -5.969 1.00 1.00 H new ATOM 0 HE2 HIS A 12 10.168 2.430 -6.229 1.00 1.00 H new ATOM 167 N PRO A 13 4.951 3.340 -1.172 1.00 1.00 N ATOM 168 CA PRO A 13 3.540 3.589 -1.556 1.00 1.00 C ATOM 169 C PRO A 13 3.039 4.958 -1.092 1.00 1.00 C ATOM 170 O PRO A 13 3.613 5.574 -0.193 1.00 1.00 O ATOM 171 CB PRO A 13 2.798 2.458 -0.844 1.00 1.00 C ATOM 172 CG PRO A 13 3.605 2.166 0.386 1.00 1.00 C ATOM 173 CD PRO A 13 5.036 2.661 0.130 1.00 1.00 C ATOM 0 HA PRO A 13 3.395 3.603 -2.636 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.782 2.756 -0.586 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.720 1.577 -1.481 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.176 2.667 1.254 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.602 1.097 0.601 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.369 3.341 0.914 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.745 1.834 0.103 1.00 1.00 H new ATOM 181 N GLU A 14 1.958 5.422 -1.705 1.00 1.00 N ATOM 182 CA GLU A 14 1.374 6.717 -1.351 1.00 1.00 C ATOM 183 C GLU A 14 0.681 6.660 0.017 1.00 1.00 C ATOM 184 O GLU A 14 -0.364 7.275 0.218 1.00 1.00 O ATOM 185 CB GLU A 14 0.364 7.118 -2.428 1.00 1.00 C ATOM 186 CG GLU A 14 0.125 8.634 -2.377 1.00 1.00 C ATOM 187 CD GLU A 14 -0.609 9.090 -3.626 1.00 1.00 C ATOM 188 OE1 GLU A 14 -0.145 8.780 -4.706 1.00 1.00 O ATOM 189 OE2 GLU A 14 -1.624 9.745 -3.486 1.00 1.00 O ATOM 0 H GLU A 14 1.466 4.926 -2.448 1.00 1.00 H new ATOM 0 HA GLU A 14 2.173 7.456 -1.290 1.00 1.00 H new ATOM 0 HB2 GLU A 14 0.735 6.832 -3.412 1.00 1.00 H new ATOM 0 HB3 GLU A 14 -0.575 6.587 -2.275 1.00 1.00 H new ATOM 0 HG2 GLU A 14 -0.457 8.888 -1.491 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.078 9.157 -2.294 1.00 1.00 H new ATOM 196 N ILE A 15 1.279 5.922 0.953 1.00 1.00 N ATOM 197 CA ILE A 15 0.729 5.780 2.309 1.00 1.00 C ATOM 198 C ILE A 15 -0.792 5.971 2.319 1.00 1.00 C ATOM 199 O ILE A 15 -1.304 7.000 2.766 1.00 1.00 O ATOM 200 CB ILE A 15 1.387 6.802 3.236 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.910 6.725 3.091 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.003 6.509 4.688 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.396 5.311 3.424 1.00 1.00 C ATOM 0 H ILE A 15 2.148 5.410 0.800 1.00 1.00 H new ATOM 0 HA ILE A 15 0.942 4.770 2.660 1.00 1.00 H new ATOM 0 HB ILE A 15 1.044 7.800 2.964 1.00 1.00 H new ATOM 0 HG12 ILE A 15 3.201 6.989 2.074 1.00 1.00 H new ATOM 0 HG13 ILE A 15 3.384 7.447 3.755 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.475 7.241 5.344 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.080 6.569 4.797 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.340 5.508 4.959 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.480 5.265 3.319 1.00 1.00 H new ATOM 0 HD12 ILE A 15 3.120 5.063 4.449 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.934 4.597 2.742 1.00 1.00 H new ATOM 215 N CYS A 16 -1.504 4.969 1.814 1.00 1.00 N ATOM 216 CA CYS A 16 -2.970 5.014 1.750 1.00 1.00 C ATOM 217 C CYS A 16 -3.446 5.904 0.608 1.00 1.00 C ATOM 218 O CYS A 16 -4.339 5.531 -0.152 1.00 1.00 O ATOM 219 CB CYS A 16 -3.552 5.517 3.076 1.00 1.00 C ATOM 220 SG CYS A 16 -4.721 4.298 3.726 1.00 1.00 S ATOM 0 H CYS A 16 -1.094 4.113 1.441 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.323 3.999 1.567 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.751 5.687 3.795 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.054 6.473 2.925 1.00 1.00 H new