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 -39:sc= 0.656 USER MOD Single : A 9 ASN : amide:sc= -5.74! C(o=-5.7!,f=-6.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.0332 X(o=-0.033,f=0) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.011 -0.284 -1.574 1.00 1.00 N ATOM 22 CA CYS A 3 -3.821 0.428 -0.311 1.00 1.00 C ATOM 23 C CYS A 3 -4.603 -0.272 0.794 1.00 1.00 C ATOM 24 O CYS A 3 -4.225 -0.237 1.966 1.00 1.00 O ATOM 25 CB CYS A 3 -4.295 1.874 -0.440 1.00 1.00 C ATOM 26 SG CYS A 3 -2.936 3.005 -0.049 1.00 1.00 S ATOM 0 HA CYS A 3 -2.760 0.427 -0.063 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.654 2.059 -1.452 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.133 2.053 0.233 1.00 1.00 H new ATOM 31 N SER A 4 -5.692 -0.915 0.396 1.00 1.00 N ATOM 32 CA SER A 4 -6.544 -1.649 1.329 1.00 1.00 C ATOM 33 C SER A 4 -6.093 -3.107 1.445 1.00 1.00 C ATOM 34 O SER A 4 -6.745 -3.916 2.105 1.00 1.00 O ATOM 35 CB SER A 4 -7.989 -1.598 0.830 1.00 1.00 C ATOM 36 OG SER A 4 -8.854 -2.162 1.813 1.00 1.00 O ATOM 0 H SER A 4 -6.010 -0.945 -0.573 1.00 1.00 H new ATOM 0 HA SER A 4 -6.470 -1.187 2.314 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.278 -0.567 0.625 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.080 -2.147 -0.107 1.00 1.00 H new ATOM 0 HG SER A 4 -8.425 -2.946 2.215 1.00 1.00 H new ATOM 42 N ASP A 5 -4.977 -3.432 0.796 1.00 1.00 N ATOM 43 CA ASP A 5 -4.444 -4.791 0.823 1.00 1.00 C ATOM 44 C ASP A 5 -3.076 -4.818 1.526 1.00 1.00 C ATOM 45 O ASP A 5 -2.205 -3.985 1.252 1.00 1.00 O ATOM 46 CB ASP A 5 -4.345 -5.305 -0.624 1.00 1.00 C ATOM 47 CG ASP A 5 -3.126 -6.183 -0.830 1.00 1.00 C ATOM 48 OD1 ASP A 5 -2.971 -7.141 -0.096 1.00 1.00 O ATOM 49 OD2 ASP A 5 -2.378 -5.899 -1.742 1.00 1.00 O ATOM 0 H ASP A 5 -4.425 -2.774 0.246 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.108 -5.444 1.389 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.244 -5.869 -0.871 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -4.302 -4.458 -1.308 1.00 1.00 H new ATOM 54 N PRO A 6 -2.876 -5.750 2.431 1.00 1.00 N ATOM 55 CA PRO A 6 -1.593 -5.874 3.194 1.00 1.00 C ATOM 56 C PRO A 6 -0.410 -6.236 2.297 1.00 1.00 C ATOM 57 O PRO A 6 0.749 -6.111 2.700 1.00 1.00 O ATOM 58 CB PRO A 6 -1.878 -6.979 4.217 1.00 1.00 C ATOM 59 CG PRO A 6 -3.016 -7.763 3.649 1.00 1.00 C ATOM 60 CD PRO A 6 -3.847 -6.785 2.821 1.00 1.00 C ATOM 0 HA PRO A 6 -1.304 -4.930 3.656 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.002 -7.610 4.367 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -2.137 -6.558 5.188 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.651 -8.583 3.030 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.616 -8.206 4.444 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.287 -7.270 1.950 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.669 -6.366 3.401 1.00 1.00 H new ATOM 68 N ARG A 7 -0.706 -6.669 1.081 1.00 1.00 N ATOM 69 CA ARG A 7 0.343 -7.030 0.132 1.00 1.00 C ATOM 70 C ARG A 7 0.828 -5.779 -0.601 1.00 1.00 C ATOM 71 O ARG A 7 2.029 -5.592 -0.810 1.00 1.00 O ATOM 72 CB ARG A 7 -0.200 -8.054 -0.867 1.00 1.00 C ATOM 73 CG ARG A 7 0.953 -8.731 -1.612 1.00 1.00 C ATOM 74 CD ARG A 7 0.425 -9.347 -2.914 1.00 1.00 C ATOM 75 NE ARG A 7 -0.996 -9.691 -2.771 1.00 1.00 N ATOM 76 CZ ARG A 7 -1.388 -10.746 -2.092 1.00 1.00 C ATOM 77 NH1 ARG A 7 -0.525 -11.551 -1.595 1.00 1.00 N ATOM 78 NH2 ARG A 7 -2.639 -10.981 -1.935 1.00 1.00 N ATOM 0 H ARG A 7 -1.656 -6.779 0.727 1.00 1.00 H new ATOM 0 HA ARG A 7 1.184 -7.471 0.668 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.794 -8.803 -0.344 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.863 -7.562 -1.579 1.00 1.00 H new ATOM 0 HG2 ARG A 7 1.735 -8.005 -1.831 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.401 -9.503 -0.987 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.556 -8.644 -3.737 1.00 1.00 H new ATOM 0 HD3 ARG A 7 1.000 -10.239 -3.162 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.697 -9.095 -3.211 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.471 -11.375 -1.725 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -0.834 -12.368 -1.069 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -3.331 -10.349 -2.337 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.942 -11.800 -1.408 1.00 1.00 H new ATOM 103 N ASN A 9 -0.285 -2.267 0.241 1.00 1.00 N ATOM 104 CA ASN A 9 -0.019 -1.246 1.263 1.00 1.00 C ATOM 105 C ASN A 9 1.401 -1.390 1.834 1.00 1.00 C ATOM 106 O ASN A 9 2.080 -0.397 2.091 1.00 1.00 O ATOM 107 CB ASN A 9 -1.051 -1.402 2.389 1.00 1.00 C ATOM 108 CG ASN A 9 -1.097 -0.155 3.260 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.088 0.249 3.828 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.220 0.478 3.406 1.00 1.00 N ATOM 0 HA ASN A 9 -0.097 -0.258 0.809 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.036 -1.588 1.962 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.800 -2.269 3.001 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.263 1.311 3.993 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.060 0.143 2.934 1.00 1.00 H new ATOM 117 N TYR A 10 1.839 -2.633 2.024 1.00 1.00 N ATOM 118 CA TYR A 10 3.175 -2.899 2.568 1.00 1.00 C ATOM 119 C TYR A 10 4.265 -2.710 1.503 1.00 1.00 C ATOM 120 O TYR A 10 5.459 -2.686 1.820 1.00 1.00 O ATOM 121 CB TYR A 10 3.227 -4.327 3.122 1.00 1.00 C ATOM 122 CG TYR A 10 2.509 -4.386 4.455 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.177 -3.970 4.555 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.180 -4.852 5.589 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.517 -4.023 5.788 1.00 1.00 C ATOM 126 CE2 TYR A 10 2.519 -4.904 6.823 1.00 1.00 C ATOM 127 CZ TYR A 10 1.189 -4.489 6.921 1.00 1.00 C ATOM 128 OH TYR A 10 0.538 -4.537 8.134 1.00 1.00 O ATOM 0 H TYR A 10 1.295 -3.469 1.812 1.00 1.00 H new ATOM 0 HA TYR A 10 3.365 -2.184 3.369 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.763 -5.017 2.418 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.263 -4.643 3.242 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.658 -3.608 3.680 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.209 -5.172 5.514 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.512 -3.704 5.864 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.038 -5.265 7.699 1.00 1.00 H new ATOM 0 HH TYR A 10 1.146 -4.886 8.818 1.00 1.00 H new ATOM 138 N ASP A 11 3.851 -2.585 0.250 1.00 1.00 N ATOM 139 CA ASP A 11 4.787 -2.400 -0.859 1.00 1.00 C ATOM 140 C ASP A 11 4.589 -1.025 -1.513 1.00 1.00 C ATOM 141 O ASP A 11 5.479 -0.513 -2.198 1.00 1.00 O ATOM 142 CB ASP A 11 4.568 -3.513 -1.890 1.00 1.00 C ATOM 143 CG ASP A 11 5.888 -3.914 -2.523 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.597 -4.697 -1.921 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.174 -3.435 -3.599 1.00 1.00 O ATOM 0 H ASP A 11 2.870 -2.608 -0.029 1.00 1.00 H new ATOM 0 HA ASP A 11 5.807 -2.448 -0.478 1.00 1.00 H new ATOM 0 HB2 ASP A 11 4.110 -4.378 -1.410 1.00 1.00 H new ATOM 0 HB3 ASP A 11 3.876 -3.173 -2.661 1.00 1.00 H new ATOM 150 N HIS A 12 3.416 -0.434 -1.294 1.00 1.00 N ATOM 151 CA HIS A 12 3.097 0.878 -1.861 1.00 1.00 C ATOM 152 C HIS A 12 2.894 1.931 -0.763 1.00 1.00 C ATOM 153 O HIS A 12 1.808 2.506 -0.628 1.00 1.00 O ATOM 154 CB HIS A 12 1.825 0.774 -2.706 1.00 1.00 C ATOM 155 CG HIS A 12 2.133 0.092 -4.005 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.219 0.787 -5.198 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.379 -1.219 -4.317 1.00 1.00 C ATOM 158 CE1 HIS A 12 2.507 -0.099 -6.166 1.00 1.00 C ATOM 159 NE2 HIS A 12 2.614 -1.340 -5.684 1.00 1.00 N ATOM 0 H HIS A 12 2.671 -0.841 -0.729 1.00 1.00 H new ATOM 0 HA HIS A 12 3.937 1.191 -2.481 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.062 0.216 -2.164 1.00 1.00 H new ATOM 0 HB3 HIS A 12 1.420 1.768 -2.894 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.389 -2.035 -3.610 1.00 1.00 H new ATOM 0 HE1 HIS A 12 2.636 0.160 -7.206 1.00 1.00 H new ATOM 0 HE2 HIS A 12 2.823 -2.192 -6.205 1.00 1.00 H new ATOM 167 N PRO A 13 3.909 2.215 0.010 1.00 1.00 N ATOM 168 CA PRO A 13 3.814 3.236 1.093 1.00 1.00 C ATOM 169 C PRO A 13 3.485 4.613 0.523 1.00 1.00 C ATOM 170 O PRO A 13 2.699 5.367 1.096 1.00 1.00 O ATOM 171 CB PRO A 13 5.203 3.219 1.748 1.00 1.00 C ATOM 172 CG PRO A 13 6.110 2.556 0.763 1.00 1.00 C ATOM 173 CD PRO A 13 5.246 1.606 -0.057 1.00 1.00 C ATOM 0 HA PRO A 13 3.018 3.017 1.805 1.00 1.00 H new ATOM 0 HB2 PRO A 13 5.542 4.230 1.972 1.00 1.00 H new ATOM 0 HB3 PRO A 13 5.184 2.673 2.691 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.590 3.294 0.121 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.905 2.013 1.274 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.600 1.527 -1.085 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.250 0.599 0.360 1.00 1.00 H new ATOM 181 N GLU A 14 4.088 4.921 -0.617 1.00 1.00 N ATOM 182 CA GLU A 14 3.866 6.202 -1.284 1.00 1.00 C ATOM 183 C GLU A 14 2.376 6.493 -1.477 1.00 1.00 C ATOM 184 O GLU A 14 1.913 7.602 -1.204 1.00 1.00 O ATOM 185 CB GLU A 14 4.559 6.186 -2.647 1.00 1.00 C ATOM 186 CG GLU A 14 4.351 7.531 -3.355 1.00 1.00 C ATOM 187 CD GLU A 14 5.676 8.255 -3.495 1.00 1.00 C ATOM 188 OE1 GLU A 14 6.311 8.489 -2.485 1.00 1.00 O ATOM 189 OE2 GLU A 14 6.043 8.557 -4.611 1.00 1.00 O ATOM 0 H GLU A 14 4.737 4.301 -1.102 1.00 1.00 H new ATOM 0 HA GLU A 14 4.281 6.987 -0.652 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.624 5.993 -2.521 1.00 1.00 H new ATOM 0 HB3 GLU A 14 4.159 5.378 -3.259 1.00 1.00 H new ATOM 0 HG2 GLU A 14 3.910 7.369 -4.339 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.650 8.145 -2.789 1.00 1.00 H new ATOM 196 N ILE A 15 1.630 5.506 -1.958 1.00 1.00 N ATOM 197 CA ILE A 15 0.198 5.698 -2.193 1.00 1.00 C ATOM 198 C ILE A 15 -0.579 5.667 -0.875 1.00 1.00 C ATOM 199 O ILE A 15 -1.457 6.498 -0.645 1.00 1.00 O ATOM 200 CB ILE A 15 -0.339 4.633 -3.167 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.760 3.372 -2.407 1.00 1.00 C ATOM 202 CG2 ILE A 15 0.748 4.262 -4.182 1.00 1.00 C ATOM 203 CD1 ILE A 15 -1.299 2.340 -3.397 1.00 1.00 C ATOM 0 H ILE A 15 1.982 4.577 -2.191 1.00 1.00 H new ATOM 0 HA ILE A 15 0.056 6.679 -2.646 1.00 1.00 H new ATOM 0 HB ILE A 15 -1.205 5.047 -3.683 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.090 2.961 -1.863 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.523 3.617 -1.668 1.00 1.00 H new ATOM 0 HG21 ILE A 15 0.363 3.508 -4.869 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.039 5.149 -4.744 1.00 1.00 H new ATOM 0 HG23 ILE A 15 1.616 3.864 -3.656 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.599 1.441 -2.858 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -2.160 2.754 -3.921 1.00 1.00 H new ATOM 0 HD13 ILE A 15 -0.522 2.088 -4.119 1.00 1.00 H new ATOM 215 N CYS A 16 -0.258 4.707 -0.013 1.00 1.00 N ATOM 216 CA CYS A 16 -0.941 4.596 1.274 1.00 1.00 C ATOM 217 C CYS A 16 -0.522 5.722 2.223 1.00 1.00 C ATOM 218 O CYS A 16 -1.349 6.261 2.954 1.00 1.00 O ATOM 219 CB CYS A 16 -0.627 3.238 1.907 1.00 1.00 C ATOM 220 SG CYS A 16 -1.787 1.998 1.273 1.00 1.00 S ATOM 0 H CYS A 16 0.461 4.003 -0.178 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.014 4.682 1.101 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.397 2.945 1.677 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -0.704 3.303 2.992 1.00 1.00 H new