USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 -47:sc= 0.292 USER MOD Single : A 5 HIS : no HD1:sc= -1.64 K(o=-1.6,f=-3.6!) USER MOD Single : A 8 CYS SG : rot 180:sc= -0.0184 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0288 F(o=-1.4!,f=-0.029) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.105 F(o=-2.1!,f=-0.1) USER MOD Single : A 12 ASN : amide:sc= -0.0174 X(o=-0.017,f=-0.48) USER MOD Single : A 14 HIS : no HD1:sc= -0.92 K(o=-0.92,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.760 4.495 3.246 1.00 0.00 N ATOM 21 CA CYS A 3 2.066 3.921 2.096 1.00 0.00 C ATOM 22 C CYS A 3 2.999 3.697 0.907 1.00 0.00 C ATOM 23 O CYS A 3 2.586 3.156 -0.118 1.00 0.00 O ATOM 24 CB CYS A 3 0.883 4.797 1.690 1.00 0.00 C ATOM 25 SG CYS A 3 -0.500 4.724 2.869 1.00 0.00 S ATOM 0 HA CYS A 3 1.695 2.943 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.219 5.830 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.530 4.487 0.706 1.00 0.00 H new ATOM 30 N SER A 4 4.276 4.008 1.083 1.00 0.00 N ATOM 31 CA SER A 4 5.276 3.721 0.067 1.00 0.00 C ATOM 32 C SER A 4 6.025 2.440 0.432 1.00 0.00 C ATOM 33 O SER A 4 7.168 2.230 0.025 1.00 0.00 O ATOM 34 CB SER A 4 6.249 4.897 -0.053 1.00 0.00 C ATOM 35 OG SER A 4 7.068 4.784 -1.204 1.00 0.00 O ATOM 0 H SER A 4 4.643 4.459 1.921 1.00 0.00 H new ATOM 0 HA SER A 4 4.785 3.578 -0.896 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.688 5.831 -0.096 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.876 4.943 0.837 1.00 0.00 H new ATOM 0 HG SER A 4 7.436 3.877 -1.256 1.00 0.00 H new ATOM 41 N HIS A 5 5.420 1.652 1.322 1.00 0.00 N ATOM 42 CA HIS A 5 6.069 0.463 1.862 1.00 0.00 C ATOM 43 C HIS A 5 5.131 -0.735 1.783 1.00 0.00 C ATOM 44 O HIS A 5 4.011 -0.676 2.287 1.00 0.00 O ATOM 45 CB HIS A 5 6.494 0.695 3.321 1.00 0.00 C ATOM 46 CG HIS A 5 7.380 1.888 3.488 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.983 3.149 3.119 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.662 2.006 3.902 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.973 3.989 3.276 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.013 3.328 3.760 1.00 0.00 N ATOM 0 H HIS A 5 4.481 1.818 1.683 1.00 0.00 H new ATOM 0 HA HIS A 5 6.958 0.259 1.265 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.604 0.821 3.937 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.013 -0.191 3.688 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.292 1.211 4.274 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.947 5.045 3.049 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.921 3.731 3.989 1.00 0.00 H new ATOM 59 N PRO A 6 5.562 -1.823 1.114 1.00 0.00 N ATOM 60 CA PRO A 6 4.748 -3.035 0.933 1.00 0.00 C ATOM 61 C PRO A 6 4.125 -3.543 2.229 1.00 0.00 C ATOM 62 O PRO A 6 2.957 -3.927 2.251 1.00 0.00 O ATOM 63 CB PRO A 6 5.751 -4.055 0.400 1.00 0.00 C ATOM 64 CG PRO A 6 6.775 -3.239 -0.307 1.00 0.00 C ATOM 65 CD PRO A 6 6.875 -1.940 0.449 1.00 0.00 C ATOM 0 HA PRO A 6 3.900 -2.847 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.195 -4.635 1.209 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.274 -4.765 -0.276 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.736 -3.753 -0.326 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.486 -3.065 -1.343 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.690 -1.959 1.172 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.062 -1.100 -0.220 1.00 0.00 H new ATOM 73 N ALA A 7 4.908 -3.534 3.303 1.00 0.00 N ATOM 74 CA ALA A 7 4.433 -3.987 4.608 1.00 0.00 C ATOM 75 C ALA A 7 3.223 -3.178 5.066 1.00 0.00 C ATOM 76 O ALA A 7 2.211 -3.739 5.486 1.00 0.00 O ATOM 77 CB ALA A 7 5.548 -3.890 5.640 1.00 0.00 C ATOM 0 H ALA A 7 5.878 -3.217 3.296 1.00 0.00 H new ATOM 0 HA ALA A 7 4.128 -5.029 4.510 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.179 -4.231 6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.386 -4.515 5.330 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.879 -2.855 5.722 1.00 0.00 H new ATOM 83 N CYS A 8 3.317 -1.861 4.939 1.00 0.00 N ATOM 84 CA CYS A 8 2.229 -0.970 5.330 1.00 0.00 C ATOM 85 C CYS A 8 1.105 -0.982 4.298 1.00 0.00 C ATOM 86 O CYS A 8 0.017 -0.485 4.556 1.00 0.00 O ATOM 87 CB CYS A 8 2.746 0.454 5.502 1.00 0.00 C ATOM 88 SG CYS A 8 4.248 0.589 6.523 1.00 0.00 S ATOM 0 H CYS A 8 4.138 -1.383 4.567 1.00 0.00 H new ATOM 0 HA CYS A 8 1.832 -1.330 6.279 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.951 0.875 4.518 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.960 1.061 5.951 1.00 0.00 H new ATOM 0 HG CYS A 8 4.606 1.836 6.605 1.00 0.00 H new ATOM 93 N ASN A 9 1.361 -1.562 3.134 1.00 0.00 N ATOM 94 CA ASN A 9 0.338 -1.670 2.097 1.00 0.00 C ATOM 95 C ASN A 9 -0.539 -2.887 2.350 1.00 0.00 C ATOM 96 O ASN A 9 -1.728 -2.884 2.038 1.00 0.00 O ATOM 97 CB ASN A 9 0.977 -1.770 0.707 1.00 0.00 C ATOM 98 CG ASN A 9 1.593 -0.466 0.236 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.319 0.619 0.944 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 2.297 -0.431 -0.770 1.00 0.00 N flip ATOM 0 H ASN A 9 2.264 -1.964 2.882 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.277 -0.770 2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.746 -2.543 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.221 -2.087 -0.011 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.486 -1.288 -1.290 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.692 0.455 -1.085 1.00 0.00 H new ATOM 107 N VAL A 10 0.062 -3.929 2.912 1.00 0.00 N ATOM 108 CA VAL A 10 -0.658 -5.155 3.220 1.00 0.00 C ATOM 109 C VAL A 10 -1.350 -5.043 4.577 1.00 0.00 C ATOM 110 O VAL A 10 -2.525 -5.385 4.713 1.00 0.00 O ATOM 111 CB VAL A 10 0.298 -6.366 3.220 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.453 -7.660 3.484 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.050 -6.451 1.903 1.00 0.00 C ATOM 0 H VAL A 10 1.050 -3.947 3.164 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.413 -5.305 2.448 1.00 0.00 H new ATOM 0 HB VAL A 10 1.018 -6.223 4.026 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.248 -8.495 3.478 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.943 -7.605 4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.203 -7.810 2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.719 -7.311 1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.339 -6.562 1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.632 -5.541 1.757 1.00 0.00 H new ATOM 123 N ASN A 11 -0.613 -4.563 5.575 1.00 0.00 N ATOM 124 CA ASN A 11 -1.156 -4.395 6.925 1.00 0.00 C ATOM 125 C ASN A 11 -2.188 -3.279 6.945 1.00 0.00 C ATOM 126 O ASN A 11 -3.188 -3.351 7.658 1.00 0.00 O ATOM 127 CB ASN A 11 -0.044 -4.082 7.933 1.00 0.00 C ATOM 128 CG ASN A 11 0.985 -5.192 8.068 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.847 -6.245 7.273 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 1.910 -5.094 8.874 1.00 0.00 N flip ATOM 0 H ASN A 11 0.363 -4.283 5.477 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.631 -5.333 7.211 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.461 -3.165 7.631 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.492 -3.893 8.908 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.983 -4.269 9.469 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.604 -5.838 8.947 1.00 0.00 H new ATOM 137 N ASN A 12 -1.971 -2.276 6.102 1.00 0.00 N ATOM 138 CA ASN A 12 -2.914 -1.174 5.944 1.00 0.00 C ATOM 139 C ASN A 12 -3.432 -1.151 4.508 1.00 0.00 C ATOM 140 O ASN A 12 -2.893 -0.443 3.666 1.00 0.00 O ATOM 141 CB ASN A 12 -2.248 0.160 6.293 1.00 0.00 C ATOM 142 CG ASN A 12 -1.665 0.190 7.692 1.00 0.00 C ATOM 143 OD1 ASN A 12 -0.692 -0.504 7.988 1.00 0.00 O ATOM 144 ND2 ASN A 12 -2.250 1.000 8.562 1.00 0.00 N ATOM 0 H ASN A 12 -1.142 -2.203 5.512 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.751 -1.322 6.626 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.456 0.362 5.572 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.981 0.961 6.195 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.896 1.065 9.516 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.054 1.559 8.277 1.00 0.00 H new ATOM 151 N PRO A 13 -4.376 -2.048 4.168 1.00 0.00 N ATOM 152 CA PRO A 13 -4.800 -2.248 2.780 1.00 0.00 C ATOM 153 C PRO A 13 -5.940 -1.338 2.334 1.00 0.00 C ATOM 154 O PRO A 13 -6.034 -0.986 1.161 1.00 0.00 O ATOM 155 CB PRO A 13 -5.246 -3.709 2.764 1.00 0.00 C ATOM 156 CG PRO A 13 -5.718 -3.988 4.151 1.00 0.00 C ATOM 157 CD PRO A 13 -4.959 -3.064 5.070 1.00 0.00 C ATOM 0 HA PRO A 13 -3.994 -2.008 2.087 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.042 -3.870 2.037 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.424 -4.369 2.487 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.791 -3.818 4.234 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.538 -5.030 4.417 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.618 -2.608 5.809 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.185 -3.598 5.620 1.00 0.00 H new ATOM 165 N HIS A 14 -6.844 -1.013 3.243 1.00 0.00 N ATOM 166 CA HIS A 14 -8.020 -0.228 2.879 1.00 0.00 C ATOM 167 C HIS A 14 -7.829 1.244 3.214 1.00 0.00 C ATOM 168 O HIS A 14 -8.547 2.102 2.709 1.00 0.00 O ATOM 169 CB HIS A 14 -9.278 -0.786 3.557 1.00 0.00 C ATOM 170 CG HIS A 14 -9.179 -0.948 5.047 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.287 0.102 5.934 1.00 0.00 N ATOM 172 CD2 HIS A 14 -8.977 -2.055 5.802 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.155 -0.352 7.169 1.00 0.00 C ATOM 174 NE2 HIS A 14 -8.965 -1.659 7.117 1.00 0.00 N ATOM 0 H HIS A 14 -6.792 -1.275 4.227 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.151 -0.306 1.800 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.116 -0.125 3.334 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.510 -1.755 3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.849 -3.063 5.437 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.196 0.245 8.068 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -8.831 -2.272 7.921 1.00 0.00 H new ATOM 183 N ILE A 15 -6.806 1.538 3.999 1.00 0.00 N ATOM 184 CA ILE A 15 -6.465 2.907 4.324 1.00 0.00 C ATOM 185 C ILE A 15 -5.204 3.335 3.591 1.00 0.00 C ATOM 186 O ILE A 15 -4.948 4.522 3.405 1.00 0.00 O ATOM 187 CB ILE A 15 -6.226 3.102 5.834 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.267 2.050 6.413 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.540 3.098 6.590 1.00 0.00 C ATOM 190 CD1 ILE A 15 -5.915 0.723 6.749 1.00 0.00 C ATOM 0 H ILE A 15 -6.196 0.840 4.424 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.314 3.516 4.014 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.750 4.075 5.959 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.464 1.876 5.697 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.808 2.454 7.315 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.348 3.237 7.654 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.172 3.909 6.226 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.047 2.146 6.434 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.164 0.043 7.151 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.698 0.878 7.491 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.350 0.292 5.847 1.00 0.00 H new ATOM 202 N CYS A 16 -4.331 2.371 3.385 1.00 0.00 N ATOM 203 CA CYS A 16 -2.993 2.654 2.904 1.00 0.00 C ATOM 204 C CYS A 16 -2.657 1.836 1.656 1.00 0.00 C ATOM 205 O CYS A 16 -1.508 1.801 1.210 1.00 0.00 O ATOM 206 CB CYS A 16 -2.007 2.353 4.029 1.00 0.00 C ATOM 207 SG CYS A 16 -0.296 2.886 3.708 1.00 0.00 S ATOM 0 H CYS A 16 -4.524 1.382 3.543 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.928 3.704 2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.358 2.837 4.940 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.009 1.279 4.217 1.00 0.00 H new ATOM 212 N GLY A 17 -3.663 1.199 1.076 1.00 0.00 N ATOM 213 CA GLY A 17 -3.440 0.410 -0.120 1.00 0.00 C ATOM 214 C GLY A 17 -4.505 0.650 -1.164 1.00 0.00 C ATOM 215 O GLY A 17 -4.218 0.669 -2.362 1.00 0.00 O ATOM 0 H GLY A 17 -4.627 1.213 1.410 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.463 0.652 -0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.421 -0.648 0.142 1.00 0.00 H new