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= -3.68! K(o=-3.7!,f=-2.9) USER MOD Set 1.2: A 70 THR OG1 : rot 123:sc= -0.0589 USER MOD Single : A 57 SER OG : rot 19:sc= 0.811 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 CYS SG : rot 24:sc= 0.828 USER MOD Single : A 65 LYS NZ :NH3+ -177:sc= 0.273 (180deg=0.263) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.283 -1.083 4.100 1.00 0.00 N ATOM 2 CA SER A 57 -11.771 0.220 4.601 1.00 0.00 C ATOM 3 C SER A 57 -11.637 1.231 3.475 1.00 0.00 C ATOM 4 O SER A 57 -12.077 0.994 2.349 1.00 0.00 O ATOM 5 CB SER A 57 -10.400 0.001 5.251 1.00 0.00 C ATOM 6 OG SER A 57 -10.049 -1.371 5.267 1.00 0.00 O ATOM 0 HA SER A 57 -12.481 0.613 5.329 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.643 0.565 4.706 1.00 0.00 H new ATOM 0 HB3 SER A 57 -10.413 0.387 6.270 1.00 0.00 H new ATOM 0 HG SER A 57 -10.589 -1.855 4.608 1.00 0.00 H new ATOM 11 N ASP A 58 -10.999 2.350 3.787 1.00 0.00 N ATOM 12 CA ASP A 58 -10.767 3.397 2.814 1.00 0.00 C ATOM 13 C ASP A 58 -9.744 2.923 1.788 1.00 0.00 C ATOM 14 O ASP A 58 -8.989 1.986 2.047 1.00 0.00 O ATOM 15 CB ASP A 58 -10.272 4.662 3.517 1.00 0.00 C ATOM 16 CG ASP A 58 -11.237 5.823 3.375 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.427 5.650 3.708 1.00 0.00 O ATOM 18 OD2 ASP A 58 -10.801 6.906 2.927 1.00 0.00 O ATOM 0 H ASP A 58 -10.631 2.553 4.717 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.700 3.628 2.301 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.119 4.449 4.575 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.304 4.947 3.106 1.00 0.00 H new ATOM 22 N PRO A 59 -9.698 3.558 0.607 1.00 0.00 N ATOM 23 CA PRO A 59 -8.753 3.191 -0.456 1.00 0.00 C ATOM 24 C PRO A 59 -7.318 3.061 0.031 1.00 0.00 C ATOM 25 O PRO A 59 -6.449 2.548 -0.674 1.00 0.00 O ATOM 26 CB PRO A 59 -8.867 4.343 -1.461 1.00 0.00 C ATOM 27 CG PRO A 59 -9.683 5.398 -0.787 1.00 0.00 C ATOM 28 CD PRO A 59 -10.547 4.682 0.205 1.00 0.00 C ATOM 0 HA PRO A 59 -8.994 2.212 -0.871 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.882 4.724 -1.731 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.344 4.011 -2.383 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.043 6.129 -0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.289 5.944 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -10.807 5.318 1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.483 4.345 -0.240 1.00 0.00 H new ATOM 33 N LEU A 60 -7.085 3.532 1.236 1.00 0.00 N ATOM 34 CA LEU A 60 -5.759 3.485 1.844 1.00 0.00 C ATOM 35 C LEU A 60 -5.348 2.047 2.146 1.00 0.00 C ATOM 36 O LEU A 60 -4.186 1.675 1.972 1.00 0.00 O ATOM 37 CB LEU A 60 -5.735 4.316 3.130 1.00 0.00 C ATOM 38 CG LEU A 60 -4.429 4.251 3.922 1.00 0.00 C ATOM 39 CD1 LEU A 60 -3.357 5.098 3.254 1.00 0.00 C ATOM 40 CD2 LEU A 60 -4.654 4.706 5.356 1.00 0.00 C ATOM 0 H LEU A 60 -7.800 3.958 1.825 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.046 3.905 1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.935 5.357 2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.549 3.983 3.774 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.087 3.216 3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -2.435 5.040 3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -3.177 4.728 2.245 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -3.690 6.135 3.206 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.714 4.654 5.906 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.019 5.733 5.359 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -5.390 4.058 5.832 1.00 0.00 H new ATOM 51 N GLU A 61 -6.303 1.244 2.602 1.00 0.00 N ATOM 52 CA GLU A 61 -6.035 -0.150 2.932 1.00 0.00 C ATOM 53 C GLU A 61 -5.857 -0.989 1.673 1.00 0.00 C ATOM 54 O GLU A 61 -4.885 -1.736 1.541 1.00 0.00 O ATOM 55 CB GLU A 61 -7.169 -0.720 3.786 1.00 0.00 C ATOM 56 CG GLU A 61 -6.689 -1.424 5.045 1.00 0.00 C ATOM 57 CD GLU A 61 -5.934 -2.705 4.744 1.00 0.00 C ATOM 58 OE1 GLU A 61 -4.759 -2.618 4.331 1.00 0.00 O ATOM 59 OE2 GLU A 61 -6.518 -3.794 4.925 1.00 0.00 O ATOM 0 H GLU A 61 -7.269 1.535 2.751 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.106 -0.188 3.501 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.843 0.089 4.067 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.747 -1.422 3.185 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.044 -0.751 5.610 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.546 -1.652 5.679 1.00 0.00 H new ATOM 64 N GLU A 62 -6.797 -0.861 0.748 1.00 0.00 N ATOM 65 CA GLU A 62 -6.738 -1.611 -0.499 1.00 0.00 C ATOM 66 C GLU A 62 -5.473 -1.285 -1.268 1.00 0.00 C ATOM 67 O GLU A 62 -4.979 -2.099 -2.046 1.00 0.00 O ATOM 68 CB GLU A 62 -7.935 -1.312 -1.391 1.00 0.00 C ATOM 69 CG GLU A 62 -9.226 -1.967 -0.931 1.00 0.00 C ATOM 70 CD GLU A 62 -9.644 -1.521 0.456 1.00 0.00 C ATOM 71 OE1 GLU A 62 -9.407 -0.343 0.796 1.00 0.00 O ATOM 72 OE2 GLU A 62 -10.207 -2.348 1.202 1.00 0.00 O ATOM 0 H GLU A 62 -7.607 -0.247 0.836 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.747 -2.667 -0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.082 -0.233 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.712 -1.644 -2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -10.021 -1.732 -1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.102 -3.050 -0.939 1.00 0.00 H new ATOM 77 N TYR A 63 -4.957 -0.084 -1.065 1.00 0.00 N ATOM 78 CA TYR A 63 -3.758 0.323 -1.765 1.00 0.00 C ATOM 79 C TYR A 63 -2.564 -0.481 -1.311 1.00 0.00 C ATOM 80 O TYR A 63 -1.934 -1.173 -2.108 1.00 0.00 O ATOM 81 CB TYR A 63 -3.455 1.796 -1.547 1.00 0.00 C ATOM 82 CG TYR A 63 -3.796 2.664 -2.732 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.078 2.678 -3.263 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.828 3.461 -3.325 1.00 0.00 C ATOM 85 CE1 TYR A 63 -5.385 3.468 -4.354 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.127 4.251 -4.414 1.00 0.00 C ATOM 87 CZ TYR A 63 -4.407 4.252 -4.927 1.00 0.00 C ATOM 88 OH TYR A 63 -4.710 5.040 -6.015 1.00 0.00 O ATOM 0 H TYR A 63 -5.345 0.614 -0.431 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.943 0.146 -2.825 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -4.010 2.148 -0.678 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.396 1.910 -1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.846 2.063 -2.817 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.824 3.463 -2.927 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.387 3.471 -4.756 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.362 4.867 -4.864 1.00 0.00 H new ATOM 0 HH TYR A 63 -3.910 5.531 -6.297 1.00 0.00 H new ATOM 97 N CYS A 64 -2.224 -0.380 -0.035 1.00 0.00 N ATOM 98 CA CYS A 64 -1.067 -1.097 0.451 1.00 0.00 C ATOM 99 C CYS A 64 -1.174 -2.591 0.157 1.00 0.00 C ATOM 100 O CYS A 64 -0.176 -3.302 0.162 1.00 0.00 O ATOM 101 CB CYS A 64 -0.763 -0.820 1.927 1.00 0.00 C ATOM 102 SG CYS A 64 1.033 -0.751 2.295 1.00 0.00 S ATOM 0 H CYS A 64 -2.720 0.176 0.662 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.210 -0.712 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.223 0.126 2.215 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.223 -1.597 2.538 1.00 0.00 H new ATOM 0 HG CYS A 64 1.686 -0.440 1.215 1.00 0.00 H new ATOM 106 N LYS A 65 -2.372 -3.078 -0.130 1.00 0.00 N ATOM 107 CA LYS A 65 -2.512 -4.480 -0.479 1.00 0.00 C ATOM 108 C LYS A 65 -2.249 -4.661 -1.981 1.00 0.00 C ATOM 109 O LYS A 65 -1.675 -5.665 -2.402 1.00 0.00 O ATOM 110 CB LYS A 65 -3.889 -5.034 -0.086 1.00 0.00 C ATOM 111 CG LYS A 65 -5.029 -4.551 -0.962 1.00 0.00 C ATOM 112 CD LYS A 65 -6.195 -5.525 -0.956 1.00 0.00 C ATOM 113 CE LYS A 65 -7.328 -5.044 -1.850 1.00 0.00 C ATOM 114 NZ LYS A 65 -7.542 -5.950 -3.013 1.00 0.00 N ATOM 0 H LYS A 65 -3.238 -2.539 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.775 -5.051 0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -3.854 -6.123 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.098 -4.757 0.947 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.368 -3.576 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -4.672 -4.418 -1.983 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.854 -6.504 -1.293 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.562 -5.649 0.063 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.247 -4.978 -1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -7.105 -4.039 -2.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.288 -5.560 -3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.658 -6.033 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.829 -6.890 -2.673 1.00 0.00 H new ATOM 124 N ASP A 66 -2.706 -3.689 -2.790 1.00 0.00 N ATOM 125 CA ASP A 66 -2.555 -3.756 -4.246 1.00 0.00 C ATOM 126 C ASP A 66 -1.384 -2.926 -4.829 1.00 0.00 C ATOM 127 O ASP A 66 -1.197 -2.927 -6.043 1.00 0.00 O ATOM 128 CB ASP A 66 -3.855 -3.286 -4.888 1.00 0.00 C ATOM 129 CG ASP A 66 -5.027 -4.186 -4.549 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.809 -5.403 -4.369 1.00 0.00 O ATOM 131 OD2 ASP A 66 -6.162 -3.675 -4.460 1.00 0.00 O ATOM 0 H ASP A 66 -3.182 -2.851 -2.456 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.321 -4.796 -4.475 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.073 -2.270 -4.558 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.730 -3.249 -5.970 1.00 0.00 H new ATOM 135 N ASN A 67 -0.637 -2.184 -4.004 1.00 0.00 N ATOM 136 CA ASN A 67 0.453 -1.339 -4.511 1.00 0.00 C ATOM 137 C ASN A 67 1.840 -1.972 -4.469 1.00 0.00 C ATOM 138 O ASN A 67 2.602 -1.749 -3.547 1.00 0.00 O ATOM 139 CB ASN A 67 0.447 -0.012 -3.769 1.00 0.00 C ATOM 140 CG ASN A 67 -0.643 0.897 -4.263 1.00 0.00 C ATOM 141 OD1 ASN A 67 -0.396 1.874 -4.969 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.859 0.568 -3.884 1.00 0.00 N ATOM 0 H ASN A 67 -0.764 -2.150 -2.993 1.00 0.00 H new ATOM 0 HA ASN A 67 0.251 -1.194 -5.572 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.315 -0.192 -2.702 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.413 0.478 -3.892 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.655 1.135 -4.176 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -2.006 -0.254 -3.298 1.00 0.00 H new ATOM 148 N PRO A 68 2.211 -2.746 -5.498 1.00 0.00 N ATOM 149 CA PRO A 68 3.527 -3.372 -5.579 1.00 0.00 C ATOM 150 C PRO A 68 4.621 -2.446 -5.043 1.00 0.00 C ATOM 151 O PRO A 68 5.617 -2.897 -4.477 1.00 0.00 O ATOM 152 CB PRO A 68 3.723 -3.613 -7.081 1.00 0.00 C ATOM 153 CG PRO A 68 2.371 -3.484 -7.718 1.00 0.00 C ATOM 154 CD PRO A 68 1.387 -3.045 -6.660 1.00 0.00 C ATOM 0 HA PRO A 68 3.588 -4.283 -4.983 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.420 -2.888 -7.502 1.00 0.00 H new ATOM 0 HB3 PRO A 68 4.144 -4.602 -7.263 1.00 0.00 H new ATOM 0 HG2 PRO A 68 2.402 -2.759 -8.531 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.063 -4.436 -8.151 1.00 0.00 H new ATOM 0 HD2 PRO A 68 0.822 -2.170 -6.982 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.663 -3.830 -6.442 1.00 0.00 H new ATOM 159 N GLU A 69 4.400 -1.143 -5.214 1.00 0.00 N ATOM 160 CA GLU A 69 5.337 -0.124 -4.738 1.00 0.00 C ATOM 161 C GLU A 69 4.836 0.500 -3.431 1.00 0.00 C ATOM 162 O GLU A 69 5.625 0.916 -2.583 1.00 0.00 O ATOM 163 CB GLU A 69 5.523 0.965 -5.798 1.00 0.00 C ATOM 164 CG GLU A 69 6.818 1.747 -5.647 1.00 0.00 C ATOM 165 CD GLU A 69 6.585 3.236 -5.488 1.00 0.00 C ATOM 166 OE1 GLU A 69 6.217 3.665 -4.375 1.00 0.00 O ATOM 167 OE2 GLU A 69 6.772 3.975 -6.478 1.00 0.00 O ATOM 0 H GLU A 69 3.575 -0.766 -5.681 1.00 0.00 H new ATOM 0 HA GLU A 69 6.298 -0.604 -4.551 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.499 0.506 -6.786 1.00 0.00 H new ATOM 0 HB3 GLU A 69 4.682 1.657 -5.747 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.364 1.374 -4.781 1.00 0.00 H new ATOM 0 HG3 GLU A 69 7.447 1.573 -6.520 1.00 0.00 H new ATOM 172 N THR A 70 3.515 0.537 -3.279 1.00 0.00 N ATOM 173 CA THR A 70 2.874 1.076 -2.076 1.00 0.00 C ATOM 174 C THR A 70 2.152 -0.030 -1.318 1.00 0.00 C ATOM 175 O THR A 70 1.575 0.204 -0.265 1.00 0.00 O ATOM 176 CB THR A 70 1.912 2.217 -2.422 1.00 0.00 C ATOM 177 OG1 THR A 70 2.026 2.576 -3.788 1.00 0.00 O ATOM 178 CG2 THR A 70 2.148 3.466 -1.601 1.00 0.00 C ATOM 0 H THR A 70 2.858 0.197 -3.981 1.00 0.00 H new ATOM 0 HA THR A 70 3.653 1.485 -1.433 1.00 0.00 H new ATOM 0 HB THR A 70 0.917 1.833 -2.197 1.00 0.00 H new ATOM 0 HG1 THR A 70 1.150 2.498 -4.221 1.00 0.00 H new ATOM 0 HG21 THR A 70 1.434 4.235 -1.895 1.00 0.00 H new ATOM 0 HG22 THR A 70 2.018 3.236 -0.543 1.00 0.00 H new ATOM 0 HG23 THR A 70 3.162 3.828 -1.772 1.00 0.00 H new