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 Set 1.1: A 67 ASN : amide:sc= -2.73! X(o=-2.6!,f=-2.5) USER MOD Set 1.2: A 70 THR OG1 : rot 124:sc= 0.118 USER MOD Single : A 57 SER OG : rot 80:sc= 1.17 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 30:sc= 0.659 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.647 -1.583 4.724 1.00 0.00 N ATOM 2 CA SER A 57 -11.253 -0.207 5.127 1.00 0.00 C ATOM 3 C SER A 57 -11.362 0.763 3.960 1.00 0.00 C ATOM 4 O SER A 57 -11.820 0.404 2.876 1.00 0.00 O ATOM 5 CB SER A 57 -9.809 -0.232 5.635 1.00 0.00 C ATOM 6 OG SER A 57 -9.305 -1.555 5.697 1.00 0.00 O ATOM 0 HA SER A 57 -11.928 0.131 5.913 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.180 0.368 4.977 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.762 0.224 6.624 1.00 0.00 H new ATOM 0 HG SER A 57 -9.025 -1.841 4.802 1.00 0.00 H new ATOM 11 N ASP A 58 -10.916 1.990 4.192 1.00 0.00 N ATOM 12 CA ASP A 58 -10.935 3.017 3.164 1.00 0.00 C ATOM 13 C ASP A 58 -9.999 2.629 2.024 1.00 0.00 C ATOM 14 O ASP A 58 -9.110 1.798 2.201 1.00 0.00 O ATOM 15 CB ASP A 58 -10.524 4.371 3.751 1.00 0.00 C ATOM 16 CG ASP A 58 -11.540 5.457 3.458 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.734 5.251 3.757 1.00 0.00 O ATOM 18 OD2 ASP A 58 -11.138 6.517 2.929 1.00 0.00 O ATOM 0 H ASP A 58 -10.536 2.297 5.087 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.949 3.105 2.775 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.400 4.274 4.830 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.556 4.663 3.343 1.00 0.00 H new ATOM 22 N PRO A 59 -10.188 3.221 0.835 1.00 0.00 N ATOM 23 CA PRO A 59 -9.355 2.928 -0.341 1.00 0.00 C ATOM 24 C PRO A 59 -7.856 2.970 -0.061 1.00 0.00 C ATOM 25 O PRO A 59 -7.047 2.558 -0.890 1.00 0.00 O ATOM 26 CB PRO A 59 -9.737 4.037 -1.316 1.00 0.00 C ATOM 27 CG PRO A 59 -11.138 4.385 -0.957 1.00 0.00 C ATOM 28 CD PRO A 59 -11.232 4.221 0.535 1.00 0.00 C ATOM 0 HA PRO A 59 -9.531 1.916 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -9.076 4.898 -1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.665 3.699 -2.350 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.375 5.407 -1.254 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.846 3.732 -1.467 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.049 5.161 1.055 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -12.220 3.875 0.840 1.00 0.00 H new ATOM 33 N LEU A 60 -7.501 3.469 1.105 1.00 0.00 N ATOM 34 CA LEU A 60 -6.103 3.574 1.507 1.00 0.00 C ATOM 35 C LEU A 60 -5.524 2.201 1.839 1.00 0.00 C ATOM 36 O LEU A 60 -4.428 1.854 1.395 1.00 0.00 O ATOM 37 CB LEU A 60 -5.968 4.503 2.714 1.00 0.00 C ATOM 38 CG LEU A 60 -6.783 4.094 3.941 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.970 3.178 4.842 1.00 0.00 C ATOM 40 CD2 LEU A 60 -7.246 5.325 4.707 1.00 0.00 C ATOM 0 H LEU A 60 -8.164 3.812 1.800 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.541 3.990 0.671 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.917 4.556 2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.269 5.507 2.415 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.663 3.548 3.603 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.567 2.898 5.710 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.689 2.281 4.290 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.071 3.698 5.173 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.825 5.016 5.577 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.378 5.898 5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -7.867 5.944 4.060 1.00 0.00 H new ATOM 51 N GLU A 61 -6.265 1.426 2.622 1.00 0.00 N ATOM 52 CA GLU A 61 -5.823 0.093 3.015 1.00 0.00 C ATOM 53 C GLU A 61 -5.655 -0.806 1.798 1.00 0.00 C ATOM 54 O GLU A 61 -4.652 -1.511 1.663 1.00 0.00 O ATOM 55 CB GLU A 61 -6.819 -0.530 3.994 1.00 0.00 C ATOM 56 CG GLU A 61 -6.213 -1.616 4.870 1.00 0.00 C ATOM 57 CD GLU A 61 -6.763 -2.994 4.556 1.00 0.00 C ATOM 58 OE1 GLU A 61 -7.929 -3.082 4.117 1.00 0.00 O ATOM 59 OE2 GLU A 61 -6.029 -3.986 4.751 1.00 0.00 O ATOM 0 H GLU A 61 -7.174 1.697 2.997 1.00 0.00 H new ATOM 0 HA GLU A 61 -4.855 0.189 3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.228 0.254 4.632 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.653 -0.951 3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.131 -1.622 4.738 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.405 -1.382 5.917 1.00 0.00 H new ATOM 64 N GLU A 62 -6.640 -0.778 0.911 1.00 0.00 N ATOM 65 CA GLU A 62 -6.599 -1.590 -0.297 1.00 0.00 C ATOM 66 C GLU A 62 -5.365 -1.268 -1.121 1.00 0.00 C ATOM 67 O GLU A 62 -4.838 -2.128 -1.827 1.00 0.00 O ATOM 68 CB GLU A 62 -7.844 -1.369 -1.150 1.00 0.00 C ATOM 69 CG GLU A 62 -9.089 -2.043 -0.602 1.00 0.00 C ATOM 70 CD GLU A 62 -10.315 -1.784 -1.456 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.221 -1.942 -2.691 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.369 -1.423 -0.890 1.00 0.00 O ATOM 0 H GLU A 62 -7.477 -0.202 1.005 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.563 -2.634 0.014 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.029 -0.298 -1.235 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.654 -1.741 -2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.917 -3.117 -0.536 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.275 -1.687 0.411 1.00 0.00 H new ATOM 77 N TYR A 63 -4.903 -0.026 -1.035 1.00 0.00 N ATOM 78 CA TYR A 63 -3.729 0.377 -1.788 1.00 0.00 C ATOM 79 C TYR A 63 -2.523 -0.417 -1.347 1.00 0.00 C ATOM 80 O TYR A 63 -1.937 -1.155 -2.135 1.00 0.00 O ATOM 81 CB TYR A 63 -3.424 1.856 -1.603 1.00 0.00 C ATOM 82 CG TYR A 63 -3.762 2.695 -2.809 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.048 2.712 -3.329 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.789 3.462 -3.431 1.00 0.00 C ATOM 85 CE1 TYR A 63 -5.356 3.476 -4.437 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.087 4.229 -4.537 1.00 0.00 C ATOM 87 CZ TYR A 63 -4.372 4.233 -5.039 1.00 0.00 C ATOM 88 OH TYR A 63 -4.674 4.995 -6.144 1.00 0.00 O ATOM 0 H TYR A 63 -5.318 0.707 -0.460 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.944 0.187 -2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.981 2.229 -0.743 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.365 1.975 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.819 2.119 -2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.781 3.459 -3.043 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.362 3.481 -4.830 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.318 4.824 -5.008 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.870 5.468 -6.445 1.00 0.00 H new ATOM 97 N CYS A 64 -2.148 -0.279 -0.083 1.00 0.00 N ATOM 98 CA CYS A 64 -1.001 -1.010 0.408 1.00 0.00 C ATOM 99 C CYS A 64 -1.160 -2.503 0.124 1.00 0.00 C ATOM 100 O CYS A 64 -0.197 -3.261 0.153 1.00 0.00 O ATOM 101 CB CYS A 64 -0.691 -0.730 1.884 1.00 0.00 C ATOM 102 SG CYS A 64 1.103 -0.730 2.265 1.00 0.00 S ATOM 0 H CYS A 64 -2.611 0.318 0.602 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.130 -0.648 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.113 0.237 2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.186 -1.481 2.500 1.00 0.00 H new ATOM 0 HG CYS A 64 1.770 -0.351 1.215 1.00 0.00 H new ATOM 106 N LYS A 65 -2.379 -2.929 -0.168 1.00 0.00 N ATOM 107 CA LYS A 65 -2.619 -4.316 -0.500 1.00 0.00 C ATOM 108 C LYS A 65 -2.326 -4.540 -1.993 1.00 0.00 C ATOM 109 O LYS A 65 -1.779 -5.572 -2.380 1.00 0.00 O ATOM 110 CB LYS A 65 -4.065 -4.702 -0.175 1.00 0.00 C ATOM 111 CG LYS A 65 -4.465 -6.080 -0.683 1.00 0.00 C ATOM 112 CD LYS A 65 -5.152 -5.999 -2.037 1.00 0.00 C ATOM 113 CE LYS A 65 -6.415 -5.154 -1.977 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.561 -5.818 -2.655 1.00 0.00 N ATOM 0 H LYS A 65 -3.209 -2.336 -0.181 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.958 -4.947 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -4.205 -4.669 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.735 -3.958 -0.606 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -3.580 -6.711 -0.761 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.132 -6.554 0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -4.465 -5.575 -2.769 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.402 -7.003 -2.379 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.672 -4.960 -0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.227 -4.187 -2.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.402 -5.209 -2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.326 -5.981 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.757 -6.729 -2.193 1.00 0.00 H new ATOM 124 N ASP A 66 -2.727 -3.570 -2.830 1.00 0.00 N ATOM 125 CA ASP A 66 -2.544 -3.664 -4.282 1.00 0.00 C ATOM 126 C ASP A 66 -1.343 -2.871 -4.846 1.00 0.00 C ATOM 127 O ASP A 66 -1.136 -2.879 -6.059 1.00 0.00 O ATOM 128 CB ASP A 66 -3.817 -3.174 -4.967 1.00 0.00 C ATOM 129 CG ASP A 66 -4.954 -4.169 -4.860 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.694 -5.384 -4.984 1.00 0.00 O ATOM 131 OD2 ASP A 66 -6.107 -3.734 -4.652 1.00 0.00 O ATOM 0 H ASP A 66 -3.181 -2.710 -2.522 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.332 -4.713 -4.488 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.124 -2.228 -4.522 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.607 -2.979 -6.019 1.00 0.00 H new ATOM 135 N ASN A 67 -0.592 -2.147 -4.012 1.00 0.00 N ATOM 136 CA ASN A 67 0.525 -1.328 -4.503 1.00 0.00 C ATOM 137 C ASN A 67 1.897 -1.992 -4.443 1.00 0.00 C ATOM 138 O ASN A 67 2.655 -1.780 -3.514 1.00 0.00 O ATOM 139 CB ASN A 67 0.531 -0.002 -3.760 1.00 0.00 C ATOM 140 CG ASN A 67 -0.557 0.911 -4.250 1.00 0.00 C ATOM 141 OD1 ASN A 67 -0.305 1.914 -4.920 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.777 0.560 -3.908 1.00 0.00 N ATOM 0 H ASN A 67 -0.733 -2.109 -3.002 1.00 0.00 H new ATOM 0 HA ASN A 67 0.348 -1.179 -5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.403 -0.182 -2.693 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.499 0.483 -3.888 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.572 1.129 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.929 -0.281 -3.352 1.00 0.00 H new ATOM 148 N PRO A 68 2.261 -2.776 -5.464 1.00 0.00 N ATOM 149 CA PRO A 68 3.566 -3.429 -5.528 1.00 0.00 C ATOM 150 C PRO A 68 4.673 -2.509 -5.006 1.00 0.00 C ATOM 151 O PRO A 68 5.663 -2.964 -4.435 1.00 0.00 O ATOM 152 CB PRO A 68 3.766 -3.711 -7.022 1.00 0.00 C ATOM 153 CG PRO A 68 2.435 -3.504 -7.686 1.00 0.00 C ATOM 154 CD PRO A 68 1.446 -3.060 -6.636 1.00 0.00 C ATOM 0 HA PRO A 68 3.608 -4.329 -4.914 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.516 -3.043 -7.444 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.122 -4.729 -7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.516 -2.754 -8.473 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.099 -4.427 -8.158 1.00 0.00 H new ATOM 0 HD2 PRO A 68 0.894 -2.177 -6.959 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.711 -3.838 -6.429 1.00 0.00 H new ATOM 159 N GLU A 69 4.469 -1.205 -5.194 1.00 0.00 N ATOM 160 CA GLU A 69 5.420 -0.194 -4.732 1.00 0.00 C ATOM 161 C GLU A 69 4.928 0.446 -3.429 1.00 0.00 C ATOM 162 O GLU A 69 5.723 0.862 -2.587 1.00 0.00 O ATOM 163 CB GLU A 69 5.616 0.881 -5.805 1.00 0.00 C ATOM 164 CG GLU A 69 6.958 0.795 -6.513 1.00 0.00 C ATOM 165 CD GLU A 69 6.951 -0.202 -7.655 1.00 0.00 C ATOM 166 OE1 GLU A 69 6.065 -1.081 -7.671 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.835 -0.103 -8.534 1.00 0.00 O ATOM 0 H GLU A 69 3.649 -0.823 -5.666 1.00 0.00 H new ATOM 0 HA GLU A 69 6.377 -0.680 -4.543 1.00 0.00 H new ATOM 0 HB2 GLU A 69 4.819 0.795 -6.543 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.520 1.864 -5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.226 1.779 -6.896 1.00 0.00 H new ATOM 0 HG3 GLU A 69 7.727 0.513 -5.794 1.00 0.00 H new ATOM 172 N THR A 70 3.608 0.497 -3.272 1.00 0.00 N ATOM 173 CA THR A 70 2.977 1.054 -2.071 1.00 0.00 C ATOM 174 C THR A 70 2.241 -0.035 -1.303 1.00 0.00 C ATOM 175 O THR A 70 1.676 0.215 -0.250 1.00 0.00 O ATOM 176 CB THR A 70 2.032 2.209 -2.421 1.00 0.00 C ATOM 177 OG1 THR A 70 2.165 2.575 -3.783 1.00 0.00 O ATOM 178 CG2 THR A 70 2.274 3.450 -1.590 1.00 0.00 C ATOM 0 H THR A 70 2.945 0.156 -3.968 1.00 0.00 H new ATOM 0 HA THR A 70 3.764 1.456 -1.433 1.00 0.00 H new ATOM 0 HB THR A 70 1.030 1.835 -2.209 1.00 0.00 H new ATOM 0 HG1 THR A 70 1.291 2.523 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 70 1.573 4.230 -1.887 1.00 0.00 H new ATOM 0 HG22 THR A 70 2.130 3.215 -0.535 1.00 0.00 H new ATOM 0 HG23 THR A 70 3.294 3.800 -1.748 1.00 0.00 H new