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 -50:sc= 1.14 USER MOD Single : A 9 ASN : amide:sc= -1.65 K(o=-1.6,f=-3.8!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.854 F(o=-2.3,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.532 0.622 -0.613 1.00 1.00 N ATOM 22 CA CYS A 3 -4.066 1.786 0.150 1.00 1.00 C ATOM 23 C CYS A 3 -3.826 1.430 1.615 1.00 1.00 C ATOM 24 O CYS A 3 -2.936 1.983 2.258 1.00 1.00 O ATOM 25 CB CYS A 3 -5.105 2.906 0.078 1.00 1.00 C ATOM 26 SG CYS A 3 -4.392 4.336 -0.772 1.00 1.00 S ATOM 0 HA CYS A 3 -3.125 2.115 -0.290 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.993 2.560 -0.452 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.422 3.187 1.082 1.00 1.00 H new ATOM 31 N SER A 4 -4.634 0.514 2.136 1.00 1.00 N ATOM 32 CA SER A 4 -4.510 0.098 3.536 1.00 1.00 C ATOM 33 C SER A 4 -4.173 -1.396 3.677 1.00 1.00 C ATOM 34 O SER A 4 -4.275 -1.949 4.775 1.00 1.00 O ATOM 35 CB SER A 4 -5.818 0.391 4.273 1.00 1.00 C ATOM 36 OG SER A 4 -5.664 0.081 5.654 1.00 1.00 O ATOM 0 H SER A 4 -5.378 0.046 1.618 1.00 1.00 H new ATOM 0 HA SER A 4 -3.687 0.664 3.972 1.00 1.00 H new ATOM 0 HB2 SER A 4 -6.089 1.440 4.153 1.00 1.00 H new ATOM 0 HB3 SER A 4 -6.629 -0.198 3.845 1.00 1.00 H new ATOM 0 HG SER A 4 -5.282 -0.817 5.747 1.00 1.00 H new ATOM 42 N ASP A 5 -3.769 -2.044 2.582 1.00 1.00 N ATOM 43 CA ASP A 5 -3.425 -3.470 2.634 1.00 1.00 C ATOM 44 C ASP A 5 -1.909 -3.662 2.796 1.00 1.00 C ATOM 45 O ASP A 5 -1.132 -3.408 1.868 1.00 1.00 O ATOM 46 CB ASP A 5 -3.911 -4.166 1.354 1.00 1.00 C ATOM 47 CG ASP A 5 -4.205 -5.640 1.611 1.00 1.00 C ATOM 48 OD1 ASP A 5 -4.114 -6.062 2.749 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.520 -6.330 0.661 1.00 1.00 O ATOM 0 H ASP A 5 -3.672 -1.614 1.662 1.00 1.00 H new ATOM 0 HA ASP A 5 -3.918 -3.915 3.498 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.810 -3.671 0.986 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.154 -4.073 0.575 1.00 1.00 H new ATOM 54 N PRO A 6 -1.477 -4.099 3.957 1.00 1.00 N ATOM 55 CA PRO A 6 -0.025 -4.315 4.253 1.00 1.00 C ATOM 56 C PRO A 6 0.549 -5.520 3.511 1.00 1.00 C ATOM 57 O PRO A 6 1.757 -5.772 3.545 1.00 1.00 O ATOM 58 CB PRO A 6 0.002 -4.527 5.769 1.00 1.00 C ATOM 59 CG PRO A 6 -1.348 -5.057 6.115 1.00 1.00 C ATOM 60 CD PRO A 6 -2.325 -4.449 5.110 1.00 1.00 C ATOM 0 HA PRO A 6 0.591 -3.478 3.925 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.785 -5.229 6.054 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.204 -3.593 6.293 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.363 -6.146 6.060 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.622 -4.785 7.135 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.105 -5.158 4.832 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -2.824 -3.571 5.520 1.00 1.00 H new ATOM 68 N ARG A 7 -0.322 -6.264 2.843 1.00 1.00 N ATOM 69 CA ARG A 7 0.107 -7.442 2.092 1.00 1.00 C ATOM 70 C ARG A 7 0.265 -7.112 0.608 1.00 1.00 C ATOM 71 O ARG A 7 0.784 -7.921 -0.165 1.00 1.00 O ATOM 72 CB ARG A 7 -0.919 -8.565 2.258 1.00 1.00 C ATOM 73 CG ARG A 7 -2.261 -8.131 1.667 1.00 1.00 C ATOM 74 CD ARG A 7 -2.604 -8.997 0.459 1.00 1.00 C ATOM 75 NE ARG A 7 -1.548 -8.898 -0.554 1.00 1.00 N ATOM 76 CZ ARG A 7 -1.806 -8.942 -1.845 1.00 1.00 C ATOM 77 NH1 ARG A 7 -3.010 -9.089 -2.269 1.00 1.00 N ATOM 78 NH2 ARG A 7 -0.841 -8.846 -2.685 1.00 1.00 N ATOM 0 H ARG A 7 -1.324 -6.077 2.804 1.00 1.00 H new ATOM 0 HA ARG A 7 1.072 -7.765 2.483 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.567 -9.468 1.760 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.038 -8.809 3.314 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -3.044 -8.217 2.420 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -2.216 -7.083 1.372 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.724 -10.035 0.769 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -3.556 -8.680 0.034 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.581 -8.791 -0.248 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.778 -9.173 -1.603 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.197 -9.122 -3.271 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.117 -8.737 -2.351 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -1.031 -8.879 -3.687 1.00 1.00 H new ATOM 103 N ASN A 9 0.543 -3.346 -0.318 1.00 1.00 N ATOM 104 CA ASN A 9 1.238 -2.056 -0.334 1.00 1.00 C ATOM 105 C ASN A 9 2.697 -2.231 -0.774 1.00 1.00 C ATOM 106 O ASN A 9 3.333 -3.242 -0.465 1.00 1.00 O ATOM 107 CB ASN A 9 1.191 -1.429 1.062 1.00 1.00 C ATOM 108 CG ASN A 9 2.136 -2.169 2.000 1.00 1.00 C ATOM 109 OD1 ASN A 9 1.984 -3.365 2.219 1.00 1.00 O ATOM 110 ND2 ASN A 9 3.118 -1.534 2.559 1.00 1.00 N ATOM 0 HA ASN A 9 0.738 -1.400 -1.047 1.00 1.00 H new ATOM 0 HB2 ASN A 9 1.471 -0.377 1.006 1.00 1.00 H new ATOM 0 HB3 ASN A 9 0.174 -1.468 1.453 1.00 1.00 H new ATOM 0 HD21 ASN A 9 3.760 -2.030 3.178 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.249 -0.538 2.380 1.00 1.00 H new ATOM 117 N TYR A 10 3.217 -1.251 -1.502 1.00 1.00 N ATOM 118 CA TYR A 10 4.588 -1.316 -1.986 1.00 1.00 C ATOM 119 C TYR A 10 5.565 -0.714 -0.975 1.00 1.00 C ATOM 120 O TYR A 10 5.196 -0.377 0.148 1.00 1.00 O ATOM 121 CB TYR A 10 4.710 -0.577 -3.325 1.00 1.00 C ATOM 122 CG TYR A 10 3.347 -0.189 -3.843 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.402 -1.178 -4.135 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.034 1.158 -4.040 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.140 -0.817 -4.624 1.00 1.00 C ATOM 126 CE2 TYR A 10 1.773 1.518 -4.533 1.00 1.00 C ATOM 127 CZ TYR A 10 0.827 0.529 -4.824 1.00 1.00 C ATOM 128 OH TYR A 10 -0.409 0.882 -5.314 1.00 1.00 O ATOM 0 H TYR A 10 2.712 -0.406 -1.769 1.00 1.00 H new ATOM 0 HA TYR A 10 4.843 -2.367 -2.124 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.325 0.314 -3.200 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.214 -1.213 -4.053 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.645 -2.219 -3.984 1.00 1.00 H new ATOM 0 HD2 TYR A 10 3.763 1.921 -3.812 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.409 -1.580 -4.846 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.531 2.559 -4.688 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.463 1.857 -5.392 1.00 1.00 H new ATOM 138 N ASP A 11 6.814 -0.590 -1.399 1.00 1.00 N ATOM 139 CA ASP A 11 7.869 -0.038 -0.546 1.00 1.00 C ATOM 140 C ASP A 11 7.686 1.465 -0.326 1.00 1.00 C ATOM 141 O ASP A 11 8.407 2.085 0.456 1.00 1.00 O ATOM 142 CB ASP A 11 9.227 -0.302 -1.203 1.00 1.00 C ATOM 143 CG ASP A 11 10.058 -1.239 -0.346 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.282 -0.917 0.804 1.00 1.00 O ATOM 145 OD2 ASP A 11 10.462 -2.266 -0.852 1.00 1.00 O ATOM 0 H ASP A 11 7.127 -0.864 -2.330 1.00 1.00 H new ATOM 0 HA ASP A 11 7.816 -0.524 0.428 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.081 -0.737 -2.192 1.00 1.00 H new ATOM 0 HB3 ASP A 11 9.759 0.639 -1.344 1.00 1.00 H new ATOM 150 N HIS A 12 6.726 2.040 -1.026 1.00 1.00 N ATOM 151 CA HIS A 12 6.459 3.474 -0.917 1.00 1.00 C ATOM 152 C HIS A 12 5.081 3.814 -1.498 1.00 1.00 C ATOM 153 O HIS A 12 4.970 4.368 -2.592 1.00 1.00 O ATOM 154 CB HIS A 12 7.556 4.256 -1.653 1.00 1.00 C ATOM 155 CG HIS A 12 7.724 3.721 -3.045 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.002 2.811 -3.766 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 8.745 4.140 -3.881 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 7.557 2.667 -5.033 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 8.606 3.491 -5.050 1.00 1.00 N flip ATOM 0 H HIS A 12 6.116 1.544 -1.676 1.00 1.00 H new ATOM 0 HA HIS A 12 6.461 3.755 0.136 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.297 5.314 -1.690 1.00 1.00 H new ATOM 0 HB3 HIS A 12 8.497 4.178 -1.109 1.00 1.00 H new ATOM 0 HD2 HIS A 12 9.514 4.858 -3.638 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.213 2.026 -5.831 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.226 3.613 -5.851 1.00 1.00 H new ATOM 167 N PRO A 13 4.036 3.482 -0.791 1.00 1.00 N ATOM 168 CA PRO A 13 2.637 3.744 -1.247 1.00 1.00 C ATOM 169 C PRO A 13 2.219 5.208 -1.067 1.00 1.00 C ATOM 170 O PRO A 13 1.029 5.519 -1.004 1.00 1.00 O ATOM 171 CB PRO A 13 1.804 2.815 -0.360 1.00 1.00 C ATOM 172 CG PRO A 13 2.592 2.662 0.901 1.00 1.00 C ATOM 173 CD PRO A 13 4.069 2.821 0.527 1.00 1.00 C ATOM 0 HA PRO A 13 2.510 3.560 -2.314 1.00 1.00 H new ATOM 0 HB2 PRO A 13 0.820 3.240 -0.160 1.00 1.00 H new ATOM 0 HB3 PRO A 13 1.643 1.851 -0.842 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.297 3.413 1.634 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.411 1.687 1.353 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.604 3.423 1.262 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.574 1.856 0.477 1.00 1.00 H new ATOM 181 N GLU A 14 3.202 6.102 -0.986 1.00 1.00 N ATOM 182 CA GLU A 14 2.922 7.530 -0.816 1.00 1.00 C ATOM 183 C GLU A 14 2.125 7.779 0.470 1.00 1.00 C ATOM 184 O GLU A 14 1.474 8.818 0.625 1.00 1.00 O ATOM 185 CB GLU A 14 2.136 8.041 -2.030 1.00 1.00 C ATOM 186 CG GLU A 14 3.105 8.418 -3.158 1.00 1.00 C ATOM 187 CD GLU A 14 2.360 8.611 -4.477 1.00 1.00 C ATOM 188 OE1 GLU A 14 1.242 8.134 -4.593 1.00 1.00 O ATOM 189 OE2 GLU A 14 2.922 9.231 -5.359 1.00 1.00 O ATOM 0 H GLU A 14 4.193 5.868 -1.035 1.00 1.00 H new ATOM 0 HA GLU A 14 3.867 8.068 -0.739 1.00 1.00 H new ATOM 0 HB2 GLU A 14 1.443 7.273 -2.375 1.00 1.00 H new ATOM 0 HB3 GLU A 14 1.537 8.907 -1.748 1.00 1.00 H new ATOM 0 HG2 GLU A 14 3.634 9.335 -2.897 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.858 7.638 -3.272 1.00 1.00 H new ATOM 196 N ILE A 15 2.185 6.813 1.387 1.00 1.00 N ATOM 197 CA ILE A 15 1.475 6.905 2.661 1.00 1.00 C ATOM 198 C ILE A 15 -0.001 7.231 2.438 1.00 1.00 C ATOM 199 O ILE A 15 -0.413 8.393 2.418 1.00 1.00 O ATOM 200 CB ILE A 15 2.129 7.964 3.550 1.00 1.00 C ATOM 201 CG1 ILE A 15 3.536 7.505 3.955 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.283 8.180 4.806 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.447 6.260 4.841 1.00 1.00 C ATOM 0 H ILE A 15 2.721 5.954 1.269 1.00 1.00 H new ATOM 0 HA ILE A 15 1.535 5.939 3.162 1.00 1.00 H new ATOM 0 HB ILE A 15 2.199 8.900 2.996 1.00 1.00 H new ATOM 0 HG12 ILE A 15 4.126 7.286 3.065 1.00 1.00 H new ATOM 0 HG13 ILE A 15 4.049 8.305 4.489 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.753 8.935 5.436 1.00 1.00 H new ATOM 0 HG22 ILE A 15 0.286 8.515 4.520 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.206 7.243 5.358 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.451 5.942 5.123 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.874 6.492 5.739 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.953 5.458 4.293 1.00 1.00 H new ATOM 215 N CYS A 16 -0.787 6.182 2.268 1.00 1.00 N ATOM 216 CA CYS A 16 -2.224 6.323 2.042 1.00 1.00 C ATOM 217 C CYS A 16 -2.917 6.942 3.254 1.00 1.00 C ATOM 218 O CYS A 16 -2.427 6.841 4.376 1.00 1.00 O ATOM 219 CB CYS A 16 -2.826 4.953 1.757 1.00 1.00 C ATOM 220 SG CYS A 16 -2.542 4.513 0.022 1.00 1.00 S ATOM 0 H CYS A 16 -0.457 5.217 2.281 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.374 6.985 1.189 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -2.378 4.205 2.411 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -3.895 4.963 1.970 1.00 1.00 H new