USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 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= -8.67! C(o=-12!,f=-14!) USER MOD Set 1.2: A 70 THR OG1 : rot 180:sc= -3.34! 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 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 166:sc= 0.862 (180deg=0.744) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.788 -1.975 2.498 1.00 0.00 N ATOM 2 CA SER A 57 -12.240 -1.158 3.614 1.00 0.00 C ATOM 3 C SER A 57 -11.911 0.254 3.154 1.00 0.00 C ATOM 4 O SER A 57 -12.152 0.620 2.004 1.00 0.00 O ATOM 5 CB SER A 57 -10.969 -1.831 4.137 1.00 0.00 C ATOM 6 OG SER A 57 -11.188 -2.420 5.407 1.00 0.00 O ATOM 0 HA SER A 57 -12.991 -1.091 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.641 -2.594 3.431 1.00 0.00 H new ATOM 0 HB3 SER A 57 -10.167 -1.096 4.207 1.00 0.00 H new ATOM 0 HG SER A 57 -10.361 -2.845 5.718 1.00 0.00 H new ATOM 11 N ASP A 58 -11.338 1.033 4.061 1.00 0.00 N ATOM 12 CA ASP A 58 -10.947 2.398 3.758 1.00 0.00 C ATOM 13 C ASP A 58 -9.865 2.403 2.684 1.00 0.00 C ATOM 14 O ASP A 58 -9.196 1.392 2.464 1.00 0.00 O ATOM 15 CB ASP A 58 -10.444 3.103 5.022 1.00 0.00 C ATOM 16 CG ASP A 58 -11.164 4.411 5.279 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.331 4.542 4.853 1.00 0.00 O ATOM 18 OD2 ASP A 58 -10.560 5.309 5.906 1.00 0.00 O ATOM 0 H ASP A 58 -11.134 0.739 5.016 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.817 2.938 3.385 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.577 2.444 5.880 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.375 3.292 4.928 1.00 0.00 H new ATOM 22 N PRO A 59 -9.674 3.538 1.995 1.00 0.00 N ATOM 23 CA PRO A 59 -8.665 3.667 0.934 1.00 0.00 C ATOM 24 C PRO A 59 -7.286 3.151 1.334 1.00 0.00 C ATOM 25 O PRO A 59 -6.397 3.004 0.494 1.00 0.00 O ATOM 26 CB PRO A 59 -8.610 5.172 0.692 1.00 0.00 C ATOM 27 CG PRO A 59 -9.971 5.659 1.049 1.00 0.00 C ATOM 28 CD PRO A 59 -10.431 4.791 2.189 1.00 0.00 C ATOM 0 HA PRO A 59 -8.933 3.073 0.060 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.845 5.645 1.308 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.368 5.398 -0.346 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.946 6.709 1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.650 5.581 0.200 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.212 5.247 3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.507 4.620 2.154 1.00 0.00 H new ATOM 33 N LEU A 60 -7.121 2.882 2.611 1.00 0.00 N ATOM 34 CA LEU A 60 -5.857 2.385 3.139 1.00 0.00 C ATOM 35 C LEU A 60 -5.606 0.946 2.694 1.00 0.00 C ATOM 36 O LEU A 60 -4.539 0.625 2.170 1.00 0.00 O ATOM 37 CB LEU A 60 -5.856 2.467 4.668 1.00 0.00 C ATOM 38 CG LEU A 60 -4.693 1.751 5.361 1.00 0.00 C ATOM 39 CD1 LEU A 60 -4.231 2.536 6.579 1.00 0.00 C ATOM 40 CD2 LEU A 60 -5.099 0.339 5.758 1.00 0.00 C ATOM 0 H LEU A 60 -7.851 2.999 3.314 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.055 3.010 2.745 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.840 3.517 4.959 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.792 2.048 5.039 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.861 1.687 4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.404 2.011 7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.901 3.527 6.269 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.057 2.633 7.284 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.261 -0.156 6.249 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.946 0.383 6.442 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.381 -0.223 4.867 1.00 0.00 H new ATOM 51 N GLU A 61 -6.591 0.084 2.916 1.00 0.00 N ATOM 52 CA GLU A 61 -6.470 -1.321 2.546 1.00 0.00 C ATOM 53 C GLU A 61 -6.345 -1.489 1.040 1.00 0.00 C ATOM 54 O GLU A 61 -5.550 -2.298 0.561 1.00 0.00 O ATOM 55 CB GLU A 61 -7.673 -2.113 3.063 1.00 0.00 C ATOM 56 CG GLU A 61 -7.443 -2.746 4.426 1.00 0.00 C ATOM 57 CD GLU A 61 -7.238 -4.247 4.345 1.00 0.00 C ATOM 58 OE1 GLU A 61 -6.184 -4.676 3.830 1.00 0.00 O ATOM 59 OE2 GLU A 61 -8.134 -4.993 4.794 1.00 0.00 O ATOM 0 H GLU A 61 -7.480 0.332 3.349 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.561 -1.709 3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.537 -1.450 3.120 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.919 -2.895 2.345 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.570 -2.289 4.892 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.297 -2.534 5.070 1.00 0.00 H new ATOM 64 N GLU A 62 -7.128 -0.723 0.292 1.00 0.00 N ATOM 65 CA GLU A 62 -7.091 -0.801 -1.163 1.00 0.00 C ATOM 66 C GLU A 62 -5.707 -0.471 -1.688 1.00 0.00 C ATOM 67 O GLU A 62 -5.290 -0.988 -2.724 1.00 0.00 O ATOM 68 CB GLU A 62 -8.097 0.153 -1.792 1.00 0.00 C ATOM 69 CG GLU A 62 -9.538 -0.325 -1.704 1.00 0.00 C ATOM 70 CD GLU A 62 -9.755 -1.647 -2.417 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.072 -1.625 -3.626 1.00 0.00 O ATOM 72 OE2 GLU A 62 -9.610 -2.703 -1.768 1.00 0.00 O ATOM 0 H GLU A 62 -7.792 -0.045 0.665 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.349 -1.824 -1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.016 1.124 -1.304 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.837 0.300 -2.840 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.819 -0.430 -0.656 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.195 0.430 -2.136 1.00 0.00 H new ATOM 77 N TYR A 63 -4.997 0.401 -0.982 1.00 0.00 N ATOM 78 CA TYR A 63 -3.668 0.784 -1.415 1.00 0.00 C ATOM 79 C TYR A 63 -2.728 -0.394 -1.360 1.00 0.00 C ATOM 80 O TYR A 63 -2.196 -0.814 -2.376 1.00 0.00 O ATOM 81 CB TYR A 63 -3.089 1.890 -0.550 1.00 0.00 C ATOM 82 CG TYR A 63 -3.013 3.224 -1.249 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.154 3.834 -1.753 1.00 0.00 C ATOM 84 CD2 TYR A 63 -1.795 3.870 -1.413 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.083 5.050 -2.401 1.00 0.00 C ATOM 86 CE2 TYR A 63 -1.715 5.085 -2.059 1.00 0.00 C ATOM 87 CZ TYR A 63 -2.862 5.673 -2.552 1.00 0.00 C ATOM 88 OH TYR A 63 -2.787 6.887 -3.198 1.00 0.00 O ATOM 0 H TYR A 63 -5.316 0.847 -0.122 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.767 1.143 -2.439 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.698 1.994 0.348 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.089 1.601 -0.226 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.112 3.349 -1.636 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.895 3.413 -1.028 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.979 5.512 -2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.760 5.574 -2.179 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.855 7.190 -3.218 1.00 0.00 H new ATOM 97 N CYS A 64 -2.519 -0.931 -0.168 1.00 0.00 N ATOM 98 CA CYS A 64 -1.623 -2.060 -0.023 1.00 0.00 C ATOM 99 C CYS A 64 -2.000 -3.169 -1.008 1.00 0.00 C ATOM 100 O CYS A 64 -1.166 -3.995 -1.376 1.00 0.00 O ATOM 101 CB CYS A 64 -1.585 -2.540 1.425 1.00 0.00 C ATOM 102 SG CYS A 64 -0.628 -1.424 2.517 1.00 0.00 S ATOM 0 H CYS A 64 -2.951 -0.608 0.698 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.609 -1.746 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.604 -2.624 1.802 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.149 -3.538 1.461 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.639 -1.890 3.731 1.00 0.00 H new ATOM 106 N LYS A 65 -3.245 -3.129 -1.490 1.00 0.00 N ATOM 107 CA LYS A 65 -3.698 -4.073 -2.498 1.00 0.00 C ATOM 108 C LYS A 65 -3.203 -3.573 -3.852 1.00 0.00 C ATOM 109 O LYS A 65 -2.726 -4.346 -4.684 1.00 0.00 O ATOM 110 CB LYS A 65 -5.227 -4.185 -2.488 1.00 0.00 C ATOM 111 CG LYS A 65 -5.789 -5.012 -3.634 1.00 0.00 C ATOM 112 CD LYS A 65 -6.207 -4.137 -4.806 1.00 0.00 C ATOM 113 CE LYS A 65 -7.281 -3.138 -4.404 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.382 -3.074 -5.406 1.00 0.00 N ATOM 0 H LYS A 65 -3.950 -2.453 -1.196 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.301 -5.067 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.543 -4.628 -1.543 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.656 -3.184 -2.530 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.040 -5.731 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.647 -5.585 -3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.338 -3.603 -5.190 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.578 -4.765 -5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.690 -3.416 -3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.834 -2.150 -4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.196 -2.574 -4.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.053 -2.565 -6.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.666 -4.039 -5.671 1.00 0.00 H new ATOM 124 N ASP A 66 -3.286 -2.251 -4.039 1.00 0.00 N ATOM 125 CA ASP A 66 -2.813 -1.601 -5.256 1.00 0.00 C ATOM 126 C ASP A 66 -1.319 -1.259 -5.140 1.00 0.00 C ATOM 127 O ASP A 66 -0.726 -0.711 -6.067 1.00 0.00 O ATOM 128 CB ASP A 66 -3.612 -0.324 -5.506 1.00 0.00 C ATOM 129 CG ASP A 66 -4.995 -0.605 -6.058 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.164 -1.639 -6.737 1.00 0.00 O ATOM 131 OD2 ASP A 66 -5.909 0.210 -5.813 1.00 0.00 O ATOM 0 H ASP A 66 -3.681 -1.609 -3.352 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.952 -2.287 -6.091 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -3.703 0.233 -4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.067 0.311 -6.205 1.00 0.00 H new ATOM 135 N ASN A 67 -0.743 -1.559 -3.973 1.00 0.00 N ATOM 136 CA ASN A 67 0.659 -1.290 -3.659 1.00 0.00 C ATOM 137 C ASN A 67 1.543 -2.526 -3.844 1.00 0.00 C ATOM 138 O ASN A 67 1.961 -3.142 -2.877 1.00 0.00 O ATOM 139 CB ASN A 67 0.723 -0.768 -2.227 1.00 0.00 C ATOM 140 CG ASN A 67 0.360 0.690 -2.133 1.00 0.00 C ATOM 141 OD1 ASN A 67 1.069 1.495 -1.533 1.00 0.00 O ATOM 142 ND2 ASN A 67 -0.769 1.032 -2.711 1.00 0.00 N ATOM 0 H ASN A 67 -1.249 -2.004 -3.207 1.00 0.00 H new ATOM 0 HA ASN A 67 1.049 -0.544 -4.352 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.047 -1.349 -1.600 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.729 -0.916 -1.833 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.089 2.000 -2.672 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.326 0.330 -3.198 1.00 0.00 H new ATOM 148 N PRO A 68 1.858 -2.887 -5.109 1.00 0.00 N ATOM 149 CA PRO A 68 2.732 -4.022 -5.410 1.00 0.00 C ATOM 150 C PRO A 68 4.174 -3.666 -5.060 1.00 0.00 C ATOM 151 O PRO A 68 4.839 -4.371 -4.301 1.00 0.00 O ATOM 152 CB PRO A 68 2.572 -4.212 -6.919 1.00 0.00 C ATOM 153 CG PRO A 68 2.187 -2.869 -7.434 1.00 0.00 C ATOM 154 CD PRO A 68 1.405 -2.203 -6.330 1.00 0.00 C ATOM 0 HA PRO A 68 2.484 -4.923 -4.848 1.00 0.00 H new ATOM 0 HB2 PRO A 68 3.500 -4.559 -7.374 1.00 0.00 H new ATOM 0 HB3 PRO A 68 1.808 -4.956 -7.145 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.069 -2.284 -7.693 1.00 0.00 H new ATOM 0 HG3 PRO A 68 1.585 -2.957 -8.339 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.608 -1.133 -6.287 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.331 -2.318 -6.477 1.00 0.00 H new ATOM 159 N GLU A 69 4.619 -2.523 -5.578 1.00 0.00 N ATOM 160 CA GLU A 69 5.948 -2.004 -5.287 1.00 0.00 C ATOM 161 C GLU A 69 5.842 -1.056 -4.094 1.00 0.00 C ATOM 162 O GLU A 69 6.827 -0.470 -3.644 1.00 0.00 O ATOM 163 CB GLU A 69 6.524 -1.274 -6.502 1.00 0.00 C ATOM 164 CG GLU A 69 5.626 -0.165 -7.025 1.00 0.00 C ATOM 165 CD GLU A 69 6.336 0.748 -8.005 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.307 0.292 -8.645 1.00 0.00 O ATOM 167 OE2 GLU A 69 5.924 1.919 -8.130 1.00 0.00 O ATOM 0 H GLU A 69 4.071 -1.936 -6.207 1.00 0.00 H new ATOM 0 HA GLU A 69 6.621 -2.828 -5.050 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.493 -0.851 -6.236 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.699 -1.996 -7.300 1.00 0.00 H new ATOM 0 HG2 GLU A 69 4.756 -0.606 -7.511 1.00 0.00 H new ATOM 0 HG3 GLU A 69 5.258 0.425 -6.186 1.00 0.00 H new ATOM 172 N THR A 70 4.619 -0.958 -3.576 1.00 0.00 N ATOM 173 CA THR A 70 4.293 -0.154 -2.422 1.00 0.00 C ATOM 174 C THR A 70 3.595 -1.040 -1.419 1.00 0.00 C ATOM 175 O THR A 70 3.073 -0.565 -0.426 1.00 0.00 O ATOM 176 CB THR A 70 3.443 1.054 -2.804 1.00 0.00 C ATOM 177 OG1 THR A 70 2.588 0.748 -3.887 1.00 0.00 O ATOM 178 CG2 THR A 70 4.271 2.257 -3.200 1.00 0.00 C ATOM 0 H THR A 70 3.815 -1.451 -3.964 1.00 0.00 H new ATOM 0 HA THR A 70 5.204 0.250 -1.980 1.00 0.00 H new ATOM 0 HB THR A 70 2.869 1.299 -1.910 1.00 0.00 H new ATOM 0 HG1 THR A 70 2.052 1.536 -4.113 1.00 0.00 H new ATOM 0 HG21 THR A 70 3.610 3.084 -3.461 1.00 0.00 H new ATOM 0 HG22 THR A 70 4.908 2.551 -2.366 1.00 0.00 H new ATOM 0 HG23 THR A 70 4.892 2.004 -4.059 1.00 0.00 H new