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= 0.0587 USER MOD Single : A 9 ASN : amide:sc= -0.718 K(o=-0.72,f=-1.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.889 F(o=-2.1,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.666 0.394 1.273 1.00 1.00 N ATOM 22 CA CYS A 3 -4.728 1.082 2.563 1.00 1.00 C ATOM 23 C CYS A 3 -4.961 0.082 3.689 1.00 1.00 C ATOM 24 O CYS A 3 -4.358 0.179 4.756 1.00 1.00 O ATOM 25 CB CYS A 3 -5.863 2.110 2.562 1.00 1.00 C ATOM 26 SG CYS A 3 -5.217 3.712 3.106 1.00 1.00 S ATOM 0 HA CYS A 3 -3.777 1.590 2.723 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.290 2.197 1.563 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.665 1.784 3.224 1.00 1.00 H new ATOM 31 N SER A 4 -5.849 -0.873 3.442 1.00 1.00 N ATOM 32 CA SER A 4 -6.180 -1.895 4.441 1.00 1.00 C ATOM 33 C SER A 4 -5.345 -3.165 4.260 1.00 1.00 C ATOM 34 O SER A 4 -5.211 -3.960 5.190 1.00 1.00 O ATOM 35 CB SER A 4 -7.666 -2.246 4.341 1.00 1.00 C ATOM 36 OG SER A 4 -8.086 -2.113 2.984 1.00 1.00 O ATOM 0 H SER A 4 -6.355 -0.966 2.561 1.00 1.00 H new ATOM 0 HA SER A 4 -5.953 -1.483 5.424 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.836 -3.265 4.689 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.252 -1.588 4.982 1.00 1.00 H new ATOM 0 HG SER A 4 -9.037 -2.338 2.912 1.00 1.00 H new ATOM 42 N ASP A 5 -4.789 -3.357 3.068 1.00 1.00 N ATOM 43 CA ASP A 5 -3.980 -4.543 2.792 1.00 1.00 C ATOM 44 C ASP A 5 -2.476 -4.246 2.963 1.00 1.00 C ATOM 45 O ASP A 5 -1.868 -3.545 2.150 1.00 1.00 O ATOM 46 CB ASP A 5 -4.278 -5.037 1.368 1.00 1.00 C ATOM 47 CG ASP A 5 -3.557 -6.350 1.095 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.356 -6.388 1.249 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.224 -7.305 0.743 1.00 1.00 O ATOM 0 H ASP A 5 -4.881 -2.713 2.282 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.240 -5.322 3.508 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.352 -5.172 1.241 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.964 -4.286 0.643 1.00 1.00 H new ATOM 54 N PRO A 6 -1.875 -4.775 4.002 1.00 1.00 N ATOM 55 CA PRO A 6 -0.427 -4.579 4.285 1.00 1.00 C ATOM 56 C PRO A 6 0.453 -5.523 3.462 1.00 1.00 C ATOM 57 O PRO A 6 1.683 -5.493 3.562 1.00 1.00 O ATOM 58 CB PRO A 6 -0.319 -4.880 5.781 1.00 1.00 C ATOM 59 CG PRO A 6 -1.418 -5.849 6.071 1.00 1.00 C ATOM 60 CD PRO A 6 -2.511 -5.625 5.020 1.00 1.00 C ATOM 0 HA PRO A 6 -0.081 -3.580 4.021 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.654 -5.305 6.027 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.429 -3.972 6.373 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.048 -6.874 6.029 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.813 -5.694 7.075 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -2.851 -6.569 4.593 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.385 -5.139 5.454 1.00 1.00 H new ATOM 68 N ARG A 7 -0.187 -6.363 2.652 1.00 1.00 N ATOM 69 CA ARG A 7 0.532 -7.319 1.811 1.00 1.00 C ATOM 70 C ARG A 7 0.741 -6.742 0.408 1.00 1.00 C ATOM 71 O ARG A 7 1.831 -6.834 -0.157 1.00 1.00 O ATOM 72 CB ARG A 7 -0.253 -8.637 1.712 1.00 1.00 C ATOM 73 CG ARG A 7 -1.130 -8.848 2.952 1.00 1.00 C ATOM 74 CD ARG A 7 -0.254 -9.170 4.158 1.00 1.00 C ATOM 75 NE ARG A 7 1.028 -9.716 3.720 1.00 1.00 N ATOM 76 CZ ARG A 7 1.187 -10.994 3.446 1.00 1.00 C ATOM 77 NH1 ARG A 7 0.200 -11.809 3.538 1.00 1.00 N ATOM 78 NH2 ARG A 7 2.332 -11.421 3.073 1.00 1.00 N ATOM 0 H ARG A 7 -1.202 -6.402 2.560 1.00 1.00 H new ATOM 0 HA ARG A 7 1.503 -7.513 2.266 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.877 -8.627 0.818 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.441 -9.471 1.607 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -1.719 -7.952 3.148 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.835 -9.661 2.776 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.091 -8.269 4.749 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.761 -9.887 4.804 1.00 1.00 H new ATOM 0 HE ARG A 7 1.825 -9.087 3.623 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.717 -11.468 3.825 1.00 1.00 H new ATOM 0 HH12 ARG A 7 0.333 -12.797 3.324 1.00 1.00 H new ATOM 0 HH21 ARG A 7 3.115 -10.773 2.989 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.463 -12.410 2.859 1.00 1.00 H new ATOM 103 N ASN A 9 0.930 -3.784 -0.298 1.00 1.00 N ATOM 104 CA ASN A 9 1.833 -2.648 -0.129 1.00 1.00 C ATOM 105 C ASN A 9 3.168 -2.881 -0.844 1.00 1.00 C ATOM 106 O ASN A 9 3.747 -3.965 -0.772 1.00 1.00 O ATOM 107 CB ASN A 9 2.079 -2.413 1.367 1.00 1.00 C ATOM 108 CG ASN A 9 3.312 -1.545 1.566 1.00 1.00 C ATOM 109 OD1 ASN A 9 3.320 -0.383 1.171 1.00 1.00 O ATOM 110 ND2 ASN A 9 4.359 -2.041 2.148 1.00 1.00 N ATOM 0 HA ASN A 9 1.365 -1.770 -0.573 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.210 -1.931 1.815 1.00 1.00 H new ATOM 0 HB3 ASN A 9 2.211 -3.368 1.876 1.00 1.00 H new ATOM 0 HD21 ASN A 9 5.191 -1.465 2.278 1.00 1.00 H new ATOM 0 HD22 ASN A 9 4.351 -3.007 2.476 1.00 1.00 H new ATOM 117 N TYR A 10 3.641 -1.849 -1.533 1.00 1.00 N ATOM 118 CA TYR A 10 4.900 -1.915 -2.264 1.00 1.00 C ATOM 119 C TYR A 10 6.055 -1.427 -1.383 1.00 1.00 C ATOM 120 O TYR A 10 5.975 -1.478 -0.158 1.00 1.00 O ATOM 121 CB TYR A 10 4.795 -1.055 -3.533 1.00 1.00 C ATOM 122 CG TYR A 10 3.360 -0.618 -3.737 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.385 -1.562 -4.081 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.004 0.727 -3.575 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.055 -1.163 -4.257 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.672 1.123 -3.755 1.00 1.00 C ATOM 127 CZ TYR A 10 0.700 0.178 -4.098 1.00 1.00 C ATOM 128 OH TYR A 10 -0.607 0.571 -4.272 1.00 1.00 O ATOM 0 H TYR A 10 3.166 -0.949 -1.600 1.00 1.00 H new ATOM 0 HA TYR A 10 5.100 -2.949 -2.545 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.442 -0.182 -3.447 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.139 -1.622 -4.398 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.659 -2.599 -4.211 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.755 1.457 -3.312 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.303 -1.893 -4.516 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.396 2.159 -3.629 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.681 1.537 -4.123 1.00 1.00 H new ATOM 138 N ASP A 11 7.124 -0.951 -2.008 1.00 1.00 N ATOM 139 CA ASP A 11 8.278 -0.454 -1.259 1.00 1.00 C ATOM 140 C ASP A 11 8.208 1.067 -1.092 1.00 1.00 C ATOM 141 O ASP A 11 9.088 1.682 -0.484 1.00 1.00 O ATOM 142 CB ASP A 11 9.566 -0.850 -1.985 1.00 1.00 C ATOM 143 CG ASP A 11 10.422 -1.717 -1.077 1.00 1.00 C ATOM 144 OD1 ASP A 11 9.956 -2.766 -0.683 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.535 -1.321 -0.790 1.00 1.00 O ATOM 0 H ASP A 11 7.219 -0.897 -3.022 1.00 1.00 H new ATOM 0 HA ASP A 11 8.270 -0.901 -0.265 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.327 -1.391 -2.900 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.119 0.043 -2.278 1.00 1.00 H new ATOM 150 N HIS A 12 7.157 1.661 -1.637 1.00 1.00 N ATOM 151 CA HIS A 12 6.965 3.109 -1.553 1.00 1.00 C ATOM 152 C HIS A 12 5.559 3.492 -2.024 1.00 1.00 C ATOM 153 O HIS A 12 5.375 3.947 -3.156 1.00 1.00 O ATOM 154 CB HIS A 12 8.028 3.831 -2.399 1.00 1.00 C ATOM 155 CG HIS A 12 8.080 3.241 -3.779 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.287 2.326 -4.412 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.060 3.591 -4.694 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 7.761 2.108 -5.704 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 8.832 2.895 -5.821 1.00 1.00 N flip ATOM 0 H HIS A 12 6.422 1.167 -2.143 1.00 1.00 H new ATOM 0 HA HIS A 12 7.074 3.416 -0.513 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.795 4.894 -2.459 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.004 3.744 -1.921 1.00 1.00 H new ATOM 0 HD2 HIS A 12 9.862 4.296 -4.531 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.350 1.445 -6.450 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.406 2.960 -6.661 1.00 1.00 H new ATOM 167 N PRO A 13 4.565 3.300 -1.194 1.00 1.00 N ATOM 168 CA PRO A 13 3.153 3.621 -1.556 1.00 1.00 C ATOM 169 C PRO A 13 2.860 5.128 -1.493 1.00 1.00 C ATOM 170 O PRO A 13 3.339 5.889 -2.330 1.00 1.00 O ATOM 171 CB PRO A 13 2.348 2.829 -0.522 1.00 1.00 C ATOM 172 CG PRO A 13 3.223 2.781 0.687 1.00 1.00 C ATOM 173 CD PRO A 13 4.668 2.760 0.177 1.00 1.00 C ATOM 0 HA PRO A 13 2.907 3.355 -2.584 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.398 3.316 -0.303 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.117 1.827 -0.883 1.00 1.00 H new ATOM 0 HG2 PRO A 13 3.050 3.647 1.326 1.00 1.00 H new ATOM 0 HG3 PRO A 13 3.010 1.895 1.285 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.321 3.371 0.800 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.079 1.750 0.180 1.00 1.00 H new ATOM 181 N GLU A 14 2.074 5.547 -0.504 1.00 1.00 N ATOM 182 CA GLU A 14 1.726 6.962 -0.347 1.00 1.00 C ATOM 183 C GLU A 14 0.929 7.170 0.946 1.00 1.00 C ATOM 184 O GLU A 14 0.856 6.278 1.792 1.00 1.00 O ATOM 185 CB GLU A 14 0.904 7.433 -1.558 1.00 1.00 C ATOM 186 CG GLU A 14 1.225 8.904 -1.869 1.00 1.00 C ATOM 187 CD GLU A 14 2.351 9.005 -2.888 1.00 1.00 C ATOM 188 OE1 GLU A 14 2.172 8.534 -3.996 1.00 1.00 O ATOM 189 OE2 GLU A 14 3.378 9.562 -2.549 1.00 1.00 O ATOM 0 H GLU A 14 1.666 4.932 0.200 1.00 1.00 H new ATOM 0 HA GLU A 14 2.643 7.549 -0.289 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.129 6.812 -2.425 1.00 1.00 H new ATOM 0 HB3 GLU A 14 -0.160 7.320 -1.352 1.00 1.00 H new ATOM 0 HG2 GLU A 14 0.335 9.402 -2.253 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.510 9.421 -0.953 1.00 1.00 H new ATOM 196 N ILE A 15 0.335 8.348 1.091 1.00 1.00 N ATOM 197 CA ILE A 15 -0.455 8.664 2.287 1.00 1.00 C ATOM 198 C ILE A 15 -1.899 8.176 2.137 1.00 1.00 C ATOM 199 O ILE A 15 -2.732 8.348 3.028 1.00 1.00 O ATOM 200 CB ILE A 15 -0.432 10.177 2.531 1.00 1.00 C ATOM 201 CG1 ILE A 15 1.013 10.645 2.729 1.00 1.00 C ATOM 202 CG2 ILE A 15 -1.239 10.511 3.787 1.00 1.00 C ATOM 203 CD1 ILE A 15 1.639 10.987 1.374 1.00 1.00 C ATOM 0 H ILE A 15 0.381 9.100 0.403 1.00 1.00 H new ATOM 0 HA ILE A 15 -0.013 8.150 3.141 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.869 10.682 1.669 1.00 1.00 H new ATOM 0 HG12 ILE A 15 1.036 11.518 3.381 1.00 1.00 H new ATOM 0 HG13 ILE A 15 1.593 9.865 3.221 1.00 1.00 H new ATOM 0 HG21 ILE A 15 -1.220 11.588 3.956 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -2.270 10.183 3.655 1.00 1.00 H new ATOM 0 HG23 ILE A 15 -0.803 10.001 4.646 1.00 1.00 H new ATOM 0 HD11 ILE A 15 2.667 11.319 1.521 1.00 1.00 H new ATOM 0 HD12 ILE A 15 1.631 10.103 0.736 1.00 1.00 H new ATOM 0 HD13 ILE A 15 1.065 11.782 0.899 1.00 1.00 H new ATOM 215 N CYS A 16 -2.183 7.551 1.002 1.00 1.00 N ATOM 216 CA CYS A 16 -3.525 7.021 0.717 1.00 1.00 C ATOM 217 C CYS A 16 -4.501 8.143 0.374 1.00 1.00 C ATOM 218 O CYS A 16 -4.528 9.174 1.036 1.00 1.00 O ATOM 219 CB CYS A 16 -4.059 6.236 1.923 1.00 1.00 C ATOM 220 SG CYS A 16 -4.466 4.544 1.424 1.00 1.00 S ATOM 0 H CYS A 16 -1.505 7.394 0.257 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.440 6.356 -0.142 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.313 6.221 2.718 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.944 6.729 2.326 1.00 1.00 H new