USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 72 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 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot -24:sc= 0.138 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -1.44 K(o=-1.4,f=-0.81) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.532 -1.626 6.001 1.00 0.00 N ATOM 2 CA SER A 57 -10.568 -0.686 6.632 1.00 0.00 C ATOM 3 C SER A 57 -10.417 0.586 5.811 1.00 0.00 C ATOM 4 O SER A 57 -11.157 0.817 4.854 1.00 0.00 O ATOM 5 CB SER A 57 -9.210 -1.383 6.753 1.00 0.00 C ATOM 6 OG SER A 57 -8.872 -1.611 8.111 1.00 0.00 O ATOM 0 HA SER A 57 -10.944 -0.406 7.616 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.236 -2.332 6.217 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.441 -0.772 6.281 1.00 0.00 H new ATOM 0 HG SER A 57 -8.002 -2.059 8.161 1.00 0.00 H new ATOM 11 N ASP A 58 -9.438 1.398 6.187 1.00 0.00 N ATOM 12 CA ASP A 58 -9.162 2.642 5.487 1.00 0.00 C ATOM 13 C ASP A 58 -8.628 2.353 4.088 1.00 0.00 C ATOM 14 O ASP A 58 -8.144 1.253 3.815 1.00 0.00 O ATOM 15 CB ASP A 58 -8.154 3.484 6.273 1.00 0.00 C ATOM 16 CG ASP A 58 -8.656 4.892 6.532 1.00 0.00 C ATOM 17 OD1 ASP A 58 -9.828 5.040 6.937 1.00 0.00 O ATOM 18 OD2 ASP A 58 -7.876 5.848 6.328 1.00 0.00 O ATOM 0 H ASP A 58 -8.820 1.215 6.977 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.092 3.204 5.399 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -7.940 2.996 7.224 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -7.215 3.531 5.721 1.00 0.00 H new ATOM 22 N PRO A 59 -8.710 3.337 3.177 1.00 0.00 N ATOM 23 CA PRO A 59 -8.234 3.188 1.792 1.00 0.00 C ATOM 24 C PRO A 59 -6.816 2.638 1.683 1.00 0.00 C ATOM 25 O PRO A 59 -6.336 2.335 0.591 1.00 0.00 O ATOM 26 CB PRO A 59 -8.278 4.614 1.259 1.00 0.00 C ATOM 27 CG PRO A 59 -9.354 5.276 2.045 1.00 0.00 C ATOM 28 CD PRO A 59 -9.280 4.677 3.422 1.00 0.00 C ATOM 0 HA PRO A 59 -8.845 2.472 1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.321 5.118 1.395 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.499 4.632 0.192 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.206 6.355 2.079 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.331 5.102 1.595 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.648 5.268 4.085 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.263 4.617 3.888 1.00 0.00 H new ATOM 33 N LEU A 60 -6.154 2.523 2.813 1.00 0.00 N ATOM 34 CA LEU A 60 -4.787 2.018 2.860 1.00 0.00 C ATOM 35 C LEU A 60 -4.726 0.542 2.473 1.00 0.00 C ATOM 36 O LEU A 60 -3.698 0.060 1.996 1.00 0.00 O ATOM 37 CB LEU A 60 -4.201 2.215 4.261 1.00 0.00 C ATOM 38 CG LEU A 60 -2.806 1.626 4.472 1.00 0.00 C ATOM 39 CD1 LEU A 60 -1.737 2.608 4.019 1.00 0.00 C ATOM 40 CD2 LEU A 60 -2.603 1.251 5.933 1.00 0.00 C ATOM 0 H LEU A 60 -6.539 2.773 3.724 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.196 2.582 2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.163 3.283 4.475 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.880 1.769 4.987 1.00 0.00 H new ATOM 0 HG LEU A 60 -2.718 0.722 3.869 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.751 2.171 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.871 2.828 2.960 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.822 3.530 4.595 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.605 0.833 6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.710 2.140 6.555 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.348 0.511 6.226 1.00 0.00 H new ATOM 51 N GLU A 61 -5.823 -0.176 2.690 1.00 0.00 N ATOM 52 CA GLU A 61 -5.875 -1.600 2.370 1.00 0.00 C ATOM 53 C GLU A 61 -5.830 -1.837 0.866 1.00 0.00 C ATOM 54 O GLU A 61 -4.976 -2.571 0.371 1.00 0.00 O ATOM 55 CB GLU A 61 -7.134 -2.233 2.962 1.00 0.00 C ATOM 56 CG GLU A 61 -7.007 -2.572 4.439 1.00 0.00 C ATOM 57 CD GLU A 61 -6.042 -3.714 4.695 1.00 0.00 C ATOM 58 OE1 GLU A 61 -5.277 -4.064 3.772 1.00 0.00 O ATOM 59 OE2 GLU A 61 -6.052 -4.258 5.818 1.00 0.00 O ATOM 0 H GLU A 61 -6.685 0.201 3.084 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.996 -2.070 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.973 -1.550 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.369 -3.142 2.408 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.672 -1.689 4.983 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.989 -2.835 4.833 1.00 0.00 H new ATOM 64 N GLU A 62 -6.746 -1.207 0.146 1.00 0.00 N ATOM 65 CA GLU A 62 -6.794 -1.349 -1.306 1.00 0.00 C ATOM 66 C GLU A 62 -5.519 -0.842 -1.937 1.00 0.00 C ATOM 67 O GLU A 62 -5.144 -1.263 -3.031 1.00 0.00 O ATOM 68 CB GLU A 62 -7.981 -0.612 -1.919 1.00 0.00 C ATOM 69 CG GLU A 62 -8.350 0.678 -1.205 1.00 0.00 C ATOM 70 CD GLU A 62 -8.619 1.820 -2.165 1.00 0.00 C ATOM 71 OE1 GLU A 62 -7.653 2.312 -2.787 1.00 0.00 O ATOM 72 OE2 GLU A 62 -9.794 2.222 -2.296 1.00 0.00 O ATOM 0 H GLU A 62 -7.463 -0.596 0.538 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.909 -2.414 -1.510 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -7.755 -0.385 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -8.846 -1.275 -1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.234 0.509 -0.591 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -7.542 0.959 -0.530 1.00 0.00 H new ATOM 77 N TYR A 63 -4.866 0.087 -1.265 1.00 0.00 N ATOM 78 CA TYR A 63 -3.653 0.652 -1.801 1.00 0.00 C ATOM 79 C TYR A 63 -2.551 -0.380 -1.890 1.00 0.00 C ATOM 80 O TYR A 63 -2.046 -0.637 -2.979 1.00 0.00 O ATOM 81 CB TYR A 63 -3.210 1.855 -1.002 1.00 0.00 C ATOM 82 CG TYR A 63 -3.513 3.129 -1.734 1.00 0.00 C ATOM 83 CD1 TYR A 63 -2.906 3.388 -2.949 1.00 0.00 C ATOM 84 CD2 TYR A 63 -4.423 4.046 -1.240 1.00 0.00 C ATOM 85 CE1 TYR A 63 -3.188 4.527 -3.656 1.00 0.00 C ATOM 86 CE2 TYR A 63 -4.714 5.198 -1.939 1.00 0.00 C ATOM 87 CZ TYR A 63 -4.095 5.435 -3.151 1.00 0.00 C ATOM 88 OH TYR A 63 -4.385 6.581 -3.857 1.00 0.00 O ATOM 0 H TYR A 63 -5.154 0.459 -0.360 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.870 0.987 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.713 1.859 -0.035 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.140 1.791 -0.805 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -2.196 2.679 -3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.911 3.857 -0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.703 4.713 -4.603 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -5.421 5.911 -1.542 1.00 0.00 H new ATOM 0 HH TYR A 63 -5.044 7.112 -3.363 1.00 0.00 H new ATOM 97 N CYS A 64 -2.178 -0.998 -0.771 1.00 0.00 N ATOM 98 CA CYS A 64 -1.140 -2.014 -0.837 1.00 0.00 C ATOM 99 C CYS A 64 -1.583 -3.109 -1.802 1.00 0.00 C ATOM 100 O CYS A 64 -0.760 -3.840 -2.337 1.00 0.00 O ATOM 101 CB CYS A 64 -0.783 -2.602 0.539 1.00 0.00 C ATOM 102 SG CYS A 64 0.559 -3.851 0.471 1.00 0.00 S ATOM 0 H CYS A 64 -2.563 -0.821 0.157 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.228 -1.540 -1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.483 -1.793 1.205 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.673 -3.059 0.973 1.00 0.00 H new ATOM 0 HG CYS A 64 0.608 -4.371 -0.719 1.00 0.00 H new ATOM 106 N LYS A 65 -2.893 -3.188 -2.067 1.00 0.00 N ATOM 107 CA LYS A 65 -3.404 -4.160 -3.021 1.00 0.00 C ATOM 108 C LYS A 65 -3.004 -3.694 -4.416 1.00 0.00 C ATOM 109 O LYS A 65 -2.549 -4.483 -5.243 1.00 0.00 O ATOM 110 CB LYS A 65 -4.925 -4.299 -2.907 1.00 0.00 C ATOM 111 CG LYS A 65 -5.537 -5.194 -3.973 1.00 0.00 C ATOM 112 CD LYS A 65 -7.040 -4.990 -4.075 1.00 0.00 C ATOM 113 CE LYS A 65 -7.383 -3.556 -4.447 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.791 -3.424 -4.910 1.00 0.00 N ATOM 0 H LYS A 65 -3.604 -2.596 -1.637 1.00 0.00 H new ATOM 0 HA LYS A 65 -2.982 -5.143 -2.815 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.172 -4.699 -1.923 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.378 -3.310 -2.972 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.074 -4.983 -4.937 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.325 -6.237 -3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.451 -5.669 -4.822 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.508 -5.242 -3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.222 -2.909 -3.585 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.709 -3.214 -5.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.985 -2.432 -5.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.938 -4.022 -5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.436 -3.726 -4.152 1.00 0.00 H new ATOM 124 N ASP A 66 -3.119 -2.382 -4.642 1.00 0.00 N ATOM 125 CA ASP A 66 -2.706 -1.786 -5.911 1.00 0.00 C ATOM 126 C ASP A 66 -1.177 -1.750 -5.952 1.00 0.00 C ATOM 127 O ASP A 66 -0.558 -1.921 -7.003 1.00 0.00 O ATOM 128 CB ASP A 66 -3.280 -0.374 -6.058 1.00 0.00 C ATOM 129 CG ASP A 66 -3.883 -0.138 -7.428 1.00 0.00 C ATOM 130 OD1 ASP A 66 -3.177 -0.357 -8.434 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.064 0.266 -7.496 1.00 0.00 O ATOM 0 H ASP A 66 -3.493 -1.717 -3.965 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.086 -2.384 -6.739 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.042 -0.213 -5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.491 0.357 -5.880 1.00 0.00 H new ATOM 135 N ASN A 67 -0.594 -1.555 -4.769 1.00 0.00 N ATOM 136 CA ASN A 67 0.838 -1.524 -4.562 1.00 0.00 C ATOM 137 C ASN A 67 1.180 -2.674 -3.612 1.00 0.00 C ATOM 138 O ASN A 67 1.409 -2.478 -2.418 1.00 0.00 O ATOM 139 CB ASN A 67 1.194 -0.175 -3.966 1.00 0.00 C ATOM 140 CG ASN A 67 0.603 0.958 -4.763 1.00 0.00 C ATOM 141 OD1 ASN A 67 1.299 1.655 -5.502 1.00 0.00 O ATOM 142 ND2 ASN A 67 -0.696 1.144 -4.609 1.00 0.00 N ATOM 0 H ASN A 67 -1.127 -1.411 -3.911 1.00 0.00 H new ATOM 0 HA ASN A 67 1.402 -1.647 -5.486 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.834 -0.124 -2.939 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.278 -0.068 -3.929 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.167 1.894 -5.115 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.227 0.538 -3.984 1.00 0.00 H new ATOM 148 N PRO A 68 1.128 -3.905 -4.151 1.00 0.00 N ATOM 149 CA PRO A 68 1.333 -5.151 -3.402 1.00 0.00 C ATOM 150 C PRO A 68 2.600 -5.242 -2.583 1.00 0.00 C ATOM 151 O PRO A 68 2.689 -6.113 -1.716 1.00 0.00 O ATOM 152 CB PRO A 68 1.374 -6.221 -4.495 1.00 0.00 C ATOM 153 CG PRO A 68 0.579 -5.655 -5.611 1.00 0.00 C ATOM 154 CD PRO A 68 0.784 -4.170 -5.552 1.00 0.00 C ATOM 0 HA PRO A 68 0.542 -5.248 -2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 68 2.398 -6.430 -4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 68 0.949 -7.161 -4.144 1.00 0.00 H new ATOM 0 HG2 PRO A 68 0.910 -6.057 -6.569 1.00 0.00 H new ATOM 0 HG3 PRO A 68 -0.476 -5.908 -5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.581 -3.852 -6.224 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.117 -3.632 -5.849 1.00 0.00 H new ATOM 159 N GLU A 69 3.611 -4.427 -2.860 1.00 0.00 N ATOM 160 CA GLU A 69 4.843 -4.607 -2.090 1.00 0.00 C ATOM 161 C GLU A 69 5.174 -3.538 -1.043 1.00 0.00 C ATOM 162 O GLU A 69 5.338 -3.887 0.128 1.00 0.00 O ATOM 163 CB GLU A 69 6.021 -4.732 -3.058 1.00 0.00 C ATOM 164 CG GLU A 69 6.428 -6.169 -3.339 1.00 0.00 C ATOM 165 CD GLU A 69 5.446 -6.886 -4.246 1.00 0.00 C ATOM 166 OE1 GLU A 69 5.167 -6.368 -5.347 1.00 0.00 O ATOM 167 OE2 GLU A 69 4.957 -7.966 -3.854 1.00 0.00 O ATOM 0 H GLU A 69 3.614 -3.685 -3.559 1.00 0.00 H new ATOM 0 HA GLU A 69 4.666 -5.511 -1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.761 -4.246 -3.999 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.876 -4.195 -2.648 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.416 -6.180 -3.799 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.509 -6.711 -2.397 1.00 0.00 H new ATOM 172 N THR A 70 5.298 -2.257 -1.403 1.00 0.00 N ATOM 173 CA THR A 70 5.630 -1.276 -0.376 1.00 0.00 C ATOM 174 C THR A 70 5.125 0.109 -0.642 1.00 0.00 C ATOM 175 O THR A 70 4.905 0.881 0.290 1.00 0.00 O ATOM 176 CB THR A 70 7.139 -1.263 -0.128 1.00 0.00 C ATOM 177 OG1 THR A 70 7.448 -0.562 1.067 1.00 0.00 O ATOM 178 CG2 THR A 70 7.927 -0.637 -1.262 1.00 0.00 C ATOM 0 H THR A 70 5.180 -1.891 -2.348 1.00 0.00 H new ATOM 0 HA THR A 70 5.104 -1.601 0.521 1.00 0.00 H new ATOM 0 HB THR A 70 7.430 -2.310 -0.048 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.418 -0.567 1.208 1.00 0.00 H new ATOM 0 HG21 THR A 70 8.990 -0.660 -1.022 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.750 -1.197 -2.180 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.608 0.396 -1.400 1.00 0.00 H new