USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 -58:sc= 1.11 USER MOD Single : A 9 ASN :FLIP amide:sc= -2.89 F(o=-3.4!,f=-2.9) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.429 F(o=-1.3!,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.837 0.824 1.291 1.00 1.00 N ATOM 22 CA CYS A 3 -5.004 1.618 2.512 1.00 1.00 C ATOM 23 C CYS A 3 -4.931 0.730 3.753 1.00 1.00 C ATOM 24 O CYS A 3 -4.265 1.069 4.728 1.00 1.00 O ATOM 25 CB CYS A 3 -6.341 2.361 2.486 1.00 1.00 C ATOM 26 SG CYS A 3 -6.052 4.080 2.000 1.00 1.00 S ATOM 0 HA CYS A 3 -4.192 2.344 2.555 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.024 1.882 1.785 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.812 2.322 3.468 1.00 1.00 H new ATOM 31 N SER A 4 -5.606 -0.413 3.706 1.00 1.00 N ATOM 32 CA SER A 4 -5.594 -1.351 4.834 1.00 1.00 C ATOM 33 C SER A 4 -5.053 -2.709 4.399 1.00 1.00 C ATOM 34 O SER A 4 -5.204 -3.703 5.109 1.00 1.00 O ATOM 35 CB SER A 4 -7.005 -1.525 5.405 1.00 1.00 C ATOM 36 OG SER A 4 -6.979 -2.527 6.421 1.00 1.00 O ATOM 0 H SER A 4 -6.165 -0.715 2.908 1.00 1.00 H new ATOM 0 HA SER A 4 -4.944 -0.938 5.605 1.00 1.00 H new ATOM 0 HB2 SER A 4 -7.363 -0.581 5.817 1.00 1.00 H new ATOM 0 HB3 SER A 4 -7.698 -1.810 4.614 1.00 1.00 H new ATOM 0 HG SER A 4 -6.639 -3.366 6.045 1.00 1.00 H new ATOM 42 N ASP A 5 -4.431 -2.745 3.226 1.00 1.00 N ATOM 43 CA ASP A 5 -3.877 -3.982 2.696 1.00 1.00 C ATOM 44 C ASP A 5 -2.343 -3.973 2.775 1.00 1.00 C ATOM 45 O ASP A 5 -1.665 -3.431 1.897 1.00 1.00 O ATOM 46 CB ASP A 5 -4.333 -4.140 1.243 1.00 1.00 C ATOM 47 CG ASP A 5 -5.635 -4.921 1.183 1.00 1.00 C ATOM 48 OD1 ASP A 5 -5.621 -6.082 1.551 1.00 1.00 O ATOM 49 OD2 ASP A 5 -6.624 -4.348 0.768 1.00 1.00 O ATOM 0 H ASP A 5 -4.299 -1.931 2.625 1.00 1.00 H new ATOM 0 HA ASP A 5 -4.234 -4.822 3.291 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -4.468 -3.159 0.788 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.564 -4.656 0.667 1.00 1.00 H new ATOM 54 N PRO A 6 -1.788 -4.563 3.805 1.00 1.00 N ATOM 55 CA PRO A 6 -0.305 -4.623 3.993 1.00 1.00 C ATOM 56 C PRO A 6 0.354 -5.514 2.944 1.00 1.00 C ATOM 57 O PRO A 6 1.578 -5.577 2.836 1.00 1.00 O ATOM 58 CB PRO A 6 -0.137 -5.198 5.403 1.00 1.00 C ATOM 59 CG PRO A 6 -1.397 -5.949 5.678 1.00 1.00 C ATOM 60 CD PRO A 6 -2.505 -5.243 4.898 1.00 1.00 C ATOM 0 HA PRO A 6 0.171 -3.649 3.879 1.00 1.00 H new ATOM 0 HB2 PRO A 6 0.732 -5.854 5.459 1.00 1.00 H new ATOM 0 HB3 PRO A 6 0.015 -4.405 6.135 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -1.305 -6.989 5.364 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -1.619 -5.956 6.745 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -3.239 -5.952 4.515 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -3.045 -4.533 5.524 1.00 1.00 H new ATOM 68 N ARG A 7 -0.479 -6.198 2.174 1.00 1.00 N ATOM 69 CA ARG A 7 0.005 -7.090 1.124 1.00 1.00 C ATOM 70 C ARG A 7 0.499 -6.296 -0.092 1.00 1.00 C ATOM 71 O ARG A 7 1.672 -6.363 -0.457 1.00 1.00 O ATOM 72 CB ARG A 7 -1.122 -8.040 0.706 1.00 1.00 C ATOM 73 CG ARG A 7 -0.545 -9.207 -0.097 1.00 1.00 C ATOM 74 CD ARG A 7 -1.126 -10.515 0.432 1.00 1.00 C ATOM 75 NE ARG A 7 -0.686 -10.728 1.813 1.00 1.00 N ATOM 76 CZ ARG A 7 -0.846 -11.883 2.423 1.00 1.00 C ATOM 77 NH1 ARG A 7 -1.495 -12.836 1.855 1.00 1.00 N ATOM 78 NH2 ARG A 7 -0.388 -12.036 3.613 1.00 1.00 N ATOM 0 H ARG A 7 -1.495 -6.154 2.255 1.00 1.00 H new ATOM 0 HA ARG A 7 0.845 -7.664 1.515 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.640 -8.415 1.589 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.859 -7.504 0.108 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.784 -9.090 -1.154 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.542 -9.218 -0.015 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.215 -10.485 0.388 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.804 -11.347 -0.195 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.243 -9.959 2.316 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.890 -12.700 0.925 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -1.615 -13.728 2.335 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.095 -11.266 4.077 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -0.507 -12.927 4.095 1.00 1.00 H new ATOM 103 N ASN A 9 0.918 -3.168 -0.297 1.00 1.00 N ATOM 104 CA ASN A 9 1.840 -2.128 0.174 1.00 1.00 C ATOM 105 C ASN A 9 3.263 -2.351 -0.358 1.00 1.00 C ATOM 106 O ASN A 9 3.939 -3.308 0.027 1.00 1.00 O ATOM 107 CB ASN A 9 1.839 -2.128 1.709 1.00 1.00 C ATOM 108 CG ASN A 9 2.979 -1.280 2.253 1.00 1.00 C ATOM 109 OD1 ASN A 9 4.203 -1.668 2.079 1.00 1.00 O flip ATOM 110 ND2 ASN A 9 2.749 -0.234 2.858 1.00 1.00 N flip ATOM 0 HA ASN A 9 1.503 -1.162 -0.202 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.887 -1.744 2.076 1.00 1.00 H new ATOM 0 HB3 ASN A 9 1.933 -3.150 2.077 1.00 1.00 H new ATOM 0 HD21 ASN A 9 1.787 0.074 2.996 1.00 1.00 H new ATOM 0 HD22 ASN A 9 3.521 0.325 3.221 1.00 1.00 H new ATOM 117 N TYR A 10 3.706 -1.458 -1.246 1.00 1.00 N ATOM 118 CA TYR A 10 5.037 -1.561 -1.831 1.00 1.00 C ATOM 119 C TYR A 10 6.096 -0.979 -0.892 1.00 1.00 C ATOM 120 O TYR A 10 5.843 -0.735 0.287 1.00 1.00 O ATOM 121 CB TYR A 10 5.087 -0.823 -3.183 1.00 1.00 C ATOM 122 CG TYR A 10 3.705 -0.379 -3.607 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.750 -1.324 -3.989 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.381 0.982 -3.622 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.471 -0.914 -4.386 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.102 1.394 -4.023 1.00 1.00 C ATOM 127 CZ TYR A 10 1.147 0.444 -4.401 1.00 1.00 C ATOM 128 OH TYR A 10 -0.110 0.847 -4.799 1.00 1.00 O ATOM 0 H TYR A 10 3.162 -0.659 -1.572 1.00 1.00 H new ATOM 0 HA TYR A 10 5.252 -2.618 -1.988 1.00 1.00 H new ATOM 0 HB2 TYR A 10 5.744 0.043 -3.105 1.00 1.00 H new ATOM 0 HB3 TYR A 10 5.512 -1.478 -3.944 1.00 1.00 H new ATOM 0 HD1 TYR A 10 2.999 -2.375 -3.978 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.116 1.715 -3.325 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.736 -1.648 -4.680 1.00 1.00 H new ATOM 0 HE2 TYR A 10 1.854 2.445 -4.040 1.00 1.00 H new ATOM 0 HH TYR A 10 -0.171 1.824 -4.750 1.00 1.00 H new ATOM 138 N ASP A 11 7.284 -0.754 -1.432 1.00 1.00 N ATOM 139 CA ASP A 11 8.387 -0.202 -0.647 1.00 1.00 C ATOM 140 C ASP A 11 8.223 1.308 -0.427 1.00 1.00 C ATOM 141 O ASP A 11 8.977 1.922 0.334 1.00 1.00 O ATOM 142 CB ASP A 11 9.709 -0.479 -1.377 1.00 1.00 C ATOM 143 CG ASP A 11 10.568 -1.432 -0.564 1.00 1.00 C ATOM 144 OD1 ASP A 11 10.209 -2.589 -0.473 1.00 1.00 O ATOM 145 OD2 ASP A 11 11.576 -0.998 -0.046 1.00 1.00 O ATOM 0 H ASP A 11 7.513 -0.943 -2.408 1.00 1.00 H new ATOM 0 HA ASP A 11 8.387 -0.682 0.332 1.00 1.00 H new ATOM 0 HB2 ASP A 11 9.508 -0.907 -2.359 1.00 1.00 H new ATOM 0 HB3 ASP A 11 10.245 0.456 -1.541 1.00 1.00 H new ATOM 150 N HIS A 12 7.242 1.897 -1.094 1.00 1.00 N ATOM 151 CA HIS A 12 7.005 3.338 -0.965 1.00 1.00 C ATOM 152 C HIS A 12 5.621 3.740 -1.490 1.00 1.00 C ATOM 153 O HIS A 12 5.503 4.535 -2.426 1.00 1.00 O ATOM 154 CB HIS A 12 8.101 4.105 -1.720 1.00 1.00 C ATOM 155 CG HIS A 12 8.277 3.532 -3.097 1.00 1.00 C ATOM 156 ND1 HIS A 12 7.520 2.654 -3.818 1.00 1.00 N flip ATOM 157 CD2 HIS A 12 9.347 3.865 -3.909 1.00 1.00 C flip ATOM 158 CE1 HIS A 12 8.101 2.440 -5.063 1.00 1.00 C flip ATOM 159 NE2 HIS A 12 9.203 3.194 -5.067 1.00 1.00 N flip ATOM 0 H HIS A 12 6.602 1.413 -1.723 1.00 1.00 H new ATOM 0 HA HIS A 12 7.036 3.593 0.094 1.00 1.00 H new ATOM 0 HB2 HIS A 12 7.836 5.160 -1.788 1.00 1.00 H new ATOM 0 HB3 HIS A 12 9.041 4.047 -1.171 1.00 1.00 H new ATOM 0 HD2 HIS A 12 10.152 4.541 -3.659 1.00 1.00 H new ATOM 0 HE1 HIS A 12 7.739 1.802 -5.856 1.00 1.00 H new ATOM 0 HE2 HIS A 12 9.854 3.254 -5.850 1.00 1.00 H new ATOM 167 N PRO A 13 4.576 3.219 -0.898 1.00 1.00 N ATOM 168 CA PRO A 13 3.180 3.547 -1.315 1.00 1.00 C ATOM 169 C PRO A 13 2.817 4.999 -0.994 1.00 1.00 C ATOM 170 O PRO A 13 3.303 5.568 -0.016 1.00 1.00 O ATOM 171 CB PRO A 13 2.315 2.570 -0.515 1.00 1.00 C ATOM 172 CG PRO A 13 3.141 2.178 0.665 1.00 1.00 C ATOM 173 CD PRO A 13 4.605 2.272 0.229 1.00 1.00 C ATOM 0 HA PRO A 13 3.039 3.451 -2.392 1.00 1.00 H new ATOM 0 HB2 PRO A 13 1.382 3.038 -0.202 1.00 1.00 H new ATOM 0 HB3 PRO A 13 2.050 1.699 -1.115 1.00 1.00 H new ATOM 0 HG2 PRO A 13 2.946 2.838 1.510 1.00 1.00 H new ATOM 0 HG3 PRO A 13 2.898 1.166 0.988 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.241 2.632 1.038 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.995 1.301 -0.075 1.00 1.00 H new ATOM 181 N GLU A 14 1.970 5.594 -1.824 1.00 1.00 N ATOM 182 CA GLU A 14 1.556 6.983 -1.623 1.00 1.00 C ATOM 183 C GLU A 14 0.698 7.131 -0.356 1.00 1.00 C ATOM 184 O GLU A 14 -0.356 7.771 -0.371 1.00 1.00 O ATOM 185 CB GLU A 14 0.780 7.465 -2.856 1.00 1.00 C ATOM 186 CG GLU A 14 1.390 8.780 -3.368 1.00 1.00 C ATOM 187 CD GLU A 14 2.858 8.586 -3.727 1.00 1.00 C ATOM 188 OE1 GLU A 14 3.151 7.693 -4.500 1.00 1.00 O ATOM 189 OE2 GLU A 14 3.670 9.341 -3.233 1.00 1.00 O ATOM 0 H GLU A 14 1.556 5.142 -2.640 1.00 1.00 H new ATOM 0 HA GLU A 14 2.446 7.597 -1.490 1.00 1.00 H new ATOM 0 HB2 GLU A 14 0.814 6.707 -3.639 1.00 1.00 H new ATOM 0 HB3 GLU A 14 -0.270 7.614 -2.602 1.00 1.00 H new ATOM 0 HG2 GLU A 14 0.839 9.127 -4.242 1.00 1.00 H new ATOM 0 HG3 GLU A 14 1.296 9.552 -2.605 1.00 1.00 H new ATOM 196 N ILE A 15 1.180 6.544 0.739 1.00 1.00 N ATOM 197 CA ILE A 15 0.494 6.600 2.035 1.00 1.00 C ATOM 198 C ILE A 15 -1.030 6.629 1.876 1.00 1.00 C ATOM 199 O ILE A 15 -1.668 7.675 2.025 1.00 1.00 O ATOM 200 CB ILE A 15 0.959 7.839 2.803 1.00 1.00 C ATOM 201 CG1 ILE A 15 2.492 7.895 2.827 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.427 7.793 4.238 1.00 1.00 C ATOM 203 CD1 ILE A 15 3.037 6.930 3.888 1.00 1.00 C ATOM 0 H ILE A 15 2.053 6.018 0.756 1.00 1.00 H new ATOM 0 HA ILE A 15 0.749 5.697 2.589 1.00 1.00 H new ATOM 0 HB ILE A 15 0.574 8.728 2.304 1.00 1.00 H new ATOM 0 HG12 ILE A 15 2.889 7.632 1.846 1.00 1.00 H new ATOM 0 HG13 ILE A 15 2.823 8.911 3.043 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.762 8.678 4.779 1.00 1.00 H new ATOM 0 HG22 ILE A 15 -0.663 7.769 4.221 1.00 1.00 H new ATOM 0 HG23 ILE A 15 0.802 6.899 4.737 1.00 1.00 H new ATOM 0 HD11 ILE A 15 4.126 6.977 3.897 1.00 1.00 H new ATOM 0 HD12 ILE A 15 2.653 7.213 4.868 1.00 1.00 H new ATOM 0 HD13 ILE A 15 2.720 5.914 3.653 1.00 1.00 H new ATOM 215 N CYS A 16 -1.605 5.470 1.583 1.00 1.00 N ATOM 216 CA CYS A 16 -3.056 5.353 1.412 1.00 1.00 C ATOM 217 C CYS A 16 -3.513 6.016 0.111 1.00 1.00 C ATOM 218 O CYS A 16 -2.713 6.250 -0.788 1.00 1.00 O ATOM 219 CB CYS A 16 -3.775 6.000 2.597 1.00 1.00 C ATOM 220 SG CYS A 16 -4.814 4.776 3.436 1.00 1.00 S ATOM 0 H CYS A 16 -1.094 4.596 1.458 1.00 1.00 H new ATOM 0 HA CYS A 16 -3.306 4.293 1.366 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -3.046 6.410 3.296 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -4.387 6.833 2.251 1.00 1.00 H new