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 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -0.324 X(o=-0.32,f=-0.78) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.534 -0.911 4.971 1.00 0.00 N ATOM 2 CA SER A 57 -12.125 0.512 5.100 1.00 0.00 C ATOM 3 C SER A 57 -12.066 1.197 3.744 1.00 0.00 C ATOM 4 O SER A 57 -12.361 0.594 2.713 1.00 0.00 O ATOM 5 CB SER A 57 -10.745 0.571 5.761 1.00 0.00 C ATOM 6 OG SER A 57 -10.835 1.035 7.096 1.00 0.00 O ATOM 0 HA SER A 57 -12.864 1.033 5.708 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.290 -0.419 5.748 1.00 0.00 H new ATOM 0 HB3 SER A 57 -10.092 1.229 5.188 1.00 0.00 H new ATOM 0 HG SER A 57 -9.940 1.061 7.494 1.00 0.00 H new ATOM 11 N ASP A 58 -11.659 2.460 3.757 1.00 0.00 N ATOM 12 CA ASP A 58 -11.532 3.234 2.534 1.00 0.00 C ATOM 13 C ASP A 58 -10.486 2.599 1.624 1.00 0.00 C ATOM 14 O ASP A 58 -9.646 1.822 2.082 1.00 0.00 O ATOM 15 CB ASP A 58 -11.150 4.681 2.852 1.00 0.00 C ATOM 16 CG ASP A 58 -12.096 5.682 2.217 1.00 0.00 C ATOM 17 OD1 ASP A 58 -13.270 5.325 1.984 1.00 0.00 O ATOM 18 OD2 ASP A 58 -11.662 6.823 1.950 1.00 0.00 O ATOM 0 H ASP A 58 -11.411 2.969 4.605 1.00 0.00 H new ATOM 0 HA ASP A 58 -12.494 3.238 2.021 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -11.146 4.824 3.933 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.135 4.871 2.502 1.00 0.00 H new ATOM 22 N PRO A 59 -10.521 2.914 0.320 1.00 0.00 N ATOM 23 CA PRO A 59 -9.569 2.365 -0.657 1.00 0.00 C ATOM 24 C PRO A 59 -8.114 2.458 -0.215 1.00 0.00 C ATOM 25 O PRO A 59 -7.226 1.866 -0.830 1.00 0.00 O ATOM 26 CB PRO A 59 -9.800 3.236 -1.887 1.00 0.00 C ATOM 27 CG PRO A 59 -11.222 3.664 -1.782 1.00 0.00 C ATOM 28 CD PRO A 59 -11.493 3.829 -0.312 1.00 0.00 C ATOM 0 HA PRO A 59 -9.734 1.299 -0.814 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -9.128 4.094 -1.897 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.620 2.679 -2.807 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -11.390 4.598 -2.318 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -11.887 2.921 -2.221 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.344 4.859 0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -12.519 3.562 -0.060 1.00 0.00 H new ATOM 33 N LEU A 60 -7.879 3.202 0.846 1.00 0.00 N ATOM 34 CA LEU A 60 -6.534 3.385 1.380 1.00 0.00 C ATOM 35 C LEU A 60 -5.922 2.052 1.798 1.00 0.00 C ATOM 36 O LEU A 60 -4.790 1.736 1.432 1.00 0.00 O ATOM 37 CB LEU A 60 -6.564 4.343 2.572 1.00 0.00 C ATOM 38 CG LEU A 60 -5.216 4.562 3.261 1.00 0.00 C ATOM 39 CD1 LEU A 60 -4.422 5.645 2.549 1.00 0.00 C ATOM 40 CD2 LEU A 60 -5.419 4.922 4.727 1.00 0.00 C ATOM 0 H LEU A 60 -8.606 3.696 1.364 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.914 3.813 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.943 5.307 2.234 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.273 3.962 3.307 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.648 3.633 3.211 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -3.466 5.787 3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -4.246 5.347 1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.984 6.579 2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -4.450 5.074 5.202 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.006 5.838 4.799 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.947 4.112 5.231 1.00 0.00 H new ATOM 51 N GLU A 61 -6.675 1.275 2.570 1.00 0.00 N ATOM 52 CA GLU A 61 -6.201 -0.020 3.042 1.00 0.00 C ATOM 53 C GLU A 61 -5.888 -0.948 1.877 1.00 0.00 C ATOM 54 O GLU A 61 -4.821 -1.561 1.827 1.00 0.00 O ATOM 55 CB GLU A 61 -7.240 -0.664 3.965 1.00 0.00 C ATOM 56 CG GLU A 61 -6.668 -1.121 5.298 1.00 0.00 C ATOM 57 CD GLU A 61 -6.138 -2.540 5.249 1.00 0.00 C ATOM 58 OE1 GLU A 61 -6.910 -3.451 4.880 1.00 0.00 O ATOM 59 OE2 GLU A 61 -4.951 -2.742 5.579 1.00 0.00 O ATOM 0 H GLU A 61 -7.615 1.520 2.881 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.281 0.143 3.603 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.043 0.050 4.149 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.685 -1.520 3.457 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.864 -0.447 5.595 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.441 -1.052 6.064 1.00 0.00 H new ATOM 64 N GLU A 62 -6.820 -1.045 0.941 1.00 0.00 N ATOM 65 CA GLU A 62 -6.639 -1.895 -0.227 1.00 0.00 C ATOM 66 C GLU A 62 -5.470 -1.420 -1.066 1.00 0.00 C ATOM 67 O GLU A 62 -4.853 -2.203 -1.785 1.00 0.00 O ATOM 68 CB GLU A 62 -7.894 -1.924 -1.092 1.00 0.00 C ATOM 69 CG GLU A 62 -9.038 -2.718 -0.482 1.00 0.00 C ATOM 70 CD GLU A 62 -10.121 -3.046 -1.491 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.187 -2.363 -2.535 1.00 0.00 O ATOM 72 OE2 GLU A 62 -10.904 -3.986 -1.238 1.00 0.00 O ATOM 0 H GLU A 62 -7.709 -0.546 0.967 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.437 -2.902 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.227 -0.901 -1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.645 -2.350 -2.064 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.648 -3.644 -0.059 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.472 -2.150 0.340 1.00 0.00 H new ATOM 77 N TYR A 63 -5.174 -0.132 -0.994 1.00 0.00 N ATOM 78 CA TYR A 63 -4.079 0.413 -1.771 1.00 0.00 C ATOM 79 C TYR A 63 -2.761 -0.202 -1.349 1.00 0.00 C ATOM 80 O TYR A 63 -2.080 -0.830 -2.158 1.00 0.00 O ATOM 81 CB TYR A 63 -3.986 1.924 -1.622 1.00 0.00 C ATOM 82 CG TYR A 63 -4.426 2.676 -2.854 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.694 2.491 -3.387 1.00 0.00 C ATOM 84 CD2 TYR A 63 -3.570 3.565 -3.487 1.00 0.00 C ATOM 85 CE1 TYR A 63 -6.097 3.172 -4.518 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.964 4.250 -4.617 1.00 0.00 C ATOM 87 CZ TYR A 63 -5.229 4.051 -5.129 1.00 0.00 C ATOM 88 OH TYR A 63 -5.626 4.732 -6.257 1.00 0.00 O ATOM 0 H TYR A 63 -5.670 0.545 -0.414 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.280 0.172 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -4.599 2.237 -0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.957 2.196 -1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -6.376 1.803 -2.909 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.579 3.723 -3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -7.087 3.017 -4.922 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.286 4.939 -5.099 1.00 0.00 H new ATOM 0 HH TYR A 63 -4.897 5.312 -6.563 1.00 0.00 H new ATOM 97 N CYS A 64 -2.390 -0.006 -0.085 1.00 0.00 N ATOM 98 CA CYS A 64 -1.128 -0.533 0.399 1.00 0.00 C ATOM 99 C CYS A 64 -1.011 -2.029 0.113 1.00 0.00 C ATOM 100 O CYS A 64 0.075 -2.538 -0.156 1.00 0.00 O ATOM 101 CB CYS A 64 -0.898 -0.218 1.889 1.00 0.00 C ATOM 102 SG CYS A 64 0.192 1.234 2.179 1.00 0.00 S ATOM 0 H CYS A 64 -2.938 0.505 0.607 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.335 -0.026 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.862 -0.039 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.461 -1.092 2.372 1.00 0.00 H new ATOM 0 HG CYS A 64 0.328 1.426 3.458 1.00 0.00 H new ATOM 106 N LYS A 65 -2.132 -2.736 0.129 1.00 0.00 N ATOM 107 CA LYS A 65 -2.108 -4.160 -0.173 1.00 0.00 C ATOM 108 C LYS A 65 -2.175 -4.392 -1.685 1.00 0.00 C ATOM 109 O LYS A 65 -1.799 -5.459 -2.170 1.00 0.00 O ATOM 110 CB LYS A 65 -3.247 -4.898 0.542 1.00 0.00 C ATOM 111 CG LYS A 65 -4.629 -4.587 0.002 1.00 0.00 C ATOM 112 CD LYS A 65 -5.052 -5.578 -1.069 1.00 0.00 C ATOM 113 CE LYS A 65 -6.453 -5.283 -1.581 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.458 -6.236 -1.034 1.00 0.00 N ATOM 0 H LYS A 65 -3.054 -2.356 0.344 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.166 -4.566 0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -3.073 -5.971 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -3.219 -4.645 1.602 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.351 -4.604 0.819 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -4.639 -3.578 -0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -4.346 -5.542 -1.898 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.017 -6.589 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -6.732 -4.265 -1.308 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -6.460 -5.334 -2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.399 -6.000 -1.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -7.207 -7.205 -1.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.471 -6.169 0.004 1.00 0.00 H new ATOM 124 N ASP A 66 -2.677 -3.398 -2.430 1.00 0.00 N ATOM 125 CA ASP A 66 -2.808 -3.526 -3.881 1.00 0.00 C ATOM 126 C ASP A 66 -1.560 -3.079 -4.662 1.00 0.00 C ATOM 127 O ASP A 66 -1.257 -3.658 -5.706 1.00 0.00 O ATOM 128 CB ASP A 66 -4.017 -2.723 -4.361 1.00 0.00 C ATOM 129 CG ASP A 66 -5.318 -3.486 -4.203 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.334 -4.700 -4.497 1.00 0.00 O ATOM 131 OD2 ASP A 66 -6.321 -2.868 -3.787 1.00 0.00 O ATOM 0 H ASP A 66 -2.995 -2.505 -2.053 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.937 -4.590 -4.082 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.076 -1.790 -3.800 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.880 -2.457 -5.409 1.00 0.00 H new ATOM 135 N ASN A 67 -0.843 -2.046 -4.198 1.00 0.00 N ATOM 136 CA ASN A 67 0.328 -1.573 -4.918 1.00 0.00 C ATOM 137 C ASN A 67 1.634 -2.001 -4.253 1.00 0.00 C ATOM 138 O ASN A 67 2.153 -1.334 -3.359 1.00 0.00 O ATOM 139 CB ASN A 67 0.250 -0.063 -5.128 1.00 0.00 C ATOM 140 CG ASN A 67 -1.155 0.401 -5.421 1.00 0.00 C ATOM 141 OD1 ASN A 67 -1.494 0.727 -6.559 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.980 0.435 -4.390 1.00 0.00 N ATOM 0 H ASN A 67 -1.055 -1.535 -3.341 1.00 0.00 H new ATOM 0 HA ASN A 67 0.329 -2.047 -5.899 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.620 0.445 -4.238 1.00 0.00 H new ATOM 0 HB3 ASN A 67 0.904 0.221 -5.952 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.944 0.741 -4.518 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.653 0.155 -3.465 1.00 0.00 H new ATOM 148 N PRO A 68 2.163 -3.158 -4.704 1.00 0.00 N ATOM 149 CA PRO A 68 3.402 -3.756 -4.190 1.00 0.00 C ATOM 150 C PRO A 68 4.648 -2.891 -4.403 1.00 0.00 C ATOM 151 O PRO A 68 5.730 -3.245 -3.937 1.00 0.00 O ATOM 152 CB PRO A 68 3.533 -5.063 -4.982 1.00 0.00 C ATOM 153 CG PRO A 68 2.693 -4.864 -6.192 1.00 0.00 C ATOM 154 CD PRO A 68 1.559 -3.991 -5.751 1.00 0.00 C ATOM 0 HA PRO A 68 3.343 -3.885 -3.109 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.571 -5.260 -5.250 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.187 -5.915 -4.397 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.263 -4.393 -6.993 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.329 -5.816 -6.578 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.173 -3.388 -6.572 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.725 -4.578 -5.367 1.00 0.00 H new ATOM 159 N GLU A 69 4.506 -1.767 -5.097 1.00 0.00 N ATOM 160 CA GLU A 69 5.654 -0.888 -5.336 1.00 0.00 C ATOM 161 C GLU A 69 6.006 -0.105 -4.069 1.00 0.00 C ATOM 162 O GLU A 69 7.151 -0.111 -3.616 1.00 0.00 O ATOM 163 CB GLU A 69 5.351 0.080 -6.481 1.00 0.00 C ATOM 164 CG GLU A 69 5.340 -0.581 -7.850 1.00 0.00 C ATOM 165 CD GLU A 69 6.734 -0.893 -8.357 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.271 -1.962 -8.001 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.289 -0.067 -9.113 1.00 0.00 O ATOM 0 H GLU A 69 3.626 -1.444 -5.499 1.00 0.00 H new ATOM 0 HA GLU A 69 6.508 -1.507 -5.611 1.00 0.00 H new ATOM 0 HB2 GLU A 69 4.382 0.547 -6.304 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.094 0.877 -6.478 1.00 0.00 H new ATOM 0 HG2 GLU A 69 4.761 -1.503 -7.800 1.00 0.00 H new ATOM 0 HG3 GLU A 69 4.836 0.073 -8.562 1.00 0.00 H new ATOM 172 N THR A 70 5.000 0.542 -3.493 1.00 0.00 N ATOM 173 CA THR A 70 5.162 1.314 -2.257 1.00 0.00 C ATOM 174 C THR A 70 3.950 1.139 -1.372 1.00 0.00 C ATOM 175 O THR A 70 4.074 1.155 -0.152 1.00 0.00 O ATOM 176 CB THR A 70 5.416 2.791 -2.558 1.00 0.00 C ATOM 177 OG1 THR A 70 6.612 2.952 -3.300 1.00 0.00 O ATOM 178 CG2 THR A 70 5.530 3.647 -1.317 1.00 0.00 C ATOM 0 H THR A 70 4.050 0.549 -3.864 1.00 0.00 H new ATOM 0 HA THR A 70 6.035 0.935 -1.726 1.00 0.00 H new ATOM 0 HB THR A 70 4.547 3.121 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 70 6.757 3.904 -3.484 1.00 0.00 H new ATOM 0 HG21 THR A 70 5.710 4.683 -1.605 1.00 0.00 H new ATOM 0 HG22 THR A 70 4.604 3.585 -0.746 1.00 0.00 H new ATOM 0 HG23 THR A 70 6.359 3.291 -0.705 1.00 0.00 H new