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= -0.204 X(o=-0.2,f=-0.7) USER MOD Single : A 70 THR OG1 : rot -29:sc= 0.00213 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.904 -1.039 5.887 1.00 0.00 N ATOM 2 CA SER A 57 -10.959 -0.043 6.460 1.00 0.00 C ATOM 3 C SER A 57 -10.740 1.122 5.506 1.00 0.00 C ATOM 4 O SER A 57 -11.357 1.201 4.444 1.00 0.00 O ATOM 5 CB SER A 57 -9.621 -0.733 6.734 1.00 0.00 C ATOM 6 OG SER A 57 -9.390 -0.867 8.126 1.00 0.00 O ATOM 0 HA SER A 57 -11.384 0.350 7.384 1.00 0.00 H new ATOM 0 HB2 SER A 57 -9.613 -1.717 6.265 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.813 -0.158 6.282 1.00 0.00 H new ATOM 0 HG SER A 57 -8.530 -1.312 8.273 1.00 0.00 H new ATOM 11 N ASP A 58 -9.836 2.013 5.890 1.00 0.00 N ATOM 12 CA ASP A 58 -9.504 3.168 5.071 1.00 0.00 C ATOM 13 C ASP A 58 -8.945 2.709 3.728 1.00 0.00 C ATOM 14 O ASP A 58 -8.494 1.572 3.595 1.00 0.00 O ATOM 15 CB ASP A 58 -8.486 4.056 5.790 1.00 0.00 C ATOM 16 CG ASP A 58 -8.940 5.499 5.880 1.00 0.00 C ATOM 17 OD1 ASP A 58 -10.053 5.742 6.392 1.00 0.00 O ATOM 18 OD2 ASP A 58 -8.183 6.390 5.436 1.00 0.00 O ATOM 0 H ASP A 58 -9.318 1.956 6.767 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.410 3.749 4.899 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -8.315 3.668 6.794 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -7.532 4.010 5.264 1.00 0.00 H new ATOM 22 N PRO A 59 -8.967 3.585 2.711 1.00 0.00 N ATOM 23 CA PRO A 59 -8.460 3.260 1.371 1.00 0.00 C ATOM 24 C PRO A 59 -7.080 2.612 1.381 1.00 0.00 C ATOM 25 O PRO A 59 -6.617 2.095 0.365 1.00 0.00 O ATOM 26 CB PRO A 59 -8.395 4.622 0.688 1.00 0.00 C ATOM 27 CG PRO A 59 -9.462 5.422 1.348 1.00 0.00 C ATOM 28 CD PRO A 59 -9.493 4.964 2.782 1.00 0.00 C ATOM 0 HA PRO A 59 -9.098 2.530 0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.416 5.084 0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.569 4.537 -0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.247 6.489 1.283 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.426 5.261 0.865 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.876 5.597 3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -10.503 4.988 3.190 1.00 0.00 H new ATOM 33 N LEU A 60 -6.435 2.648 2.529 1.00 0.00 N ATOM 34 CA LEU A 60 -5.106 2.070 2.686 1.00 0.00 C ATOM 35 C LEU A 60 -5.116 0.580 2.354 1.00 0.00 C ATOM 36 O LEU A 60 -4.116 0.034 1.887 1.00 0.00 O ATOM 37 CB LEU A 60 -4.601 2.281 4.115 1.00 0.00 C ATOM 38 CG LEU A 60 -3.236 1.661 4.418 1.00 0.00 C ATOM 39 CD1 LEU A 60 -2.119 2.537 3.873 1.00 0.00 C ATOM 40 CD2 LEU A 60 -3.069 1.450 5.915 1.00 0.00 C ATOM 0 H LEU A 60 -6.809 3.074 3.377 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.434 2.574 1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.548 3.352 4.311 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.333 1.866 4.808 1.00 0.00 H new ATOM 0 HG LEU A 60 -3.181 0.690 3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.155 2.080 4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -2.230 2.638 2.793 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -2.170 3.522 4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -2.093 1.008 6.113 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -3.145 2.409 6.428 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.850 0.782 6.278 1.00 0.00 H new ATOM 51 N GLU A 61 -6.248 -0.071 2.597 1.00 0.00 N ATOM 52 CA GLU A 61 -6.378 -1.498 2.321 1.00 0.00 C ATOM 53 C GLU A 61 -6.225 -1.778 0.834 1.00 0.00 C ATOM 54 O GLU A 61 -5.390 -2.585 0.424 1.00 0.00 O ATOM 55 CB GLU A 61 -7.725 -2.020 2.823 1.00 0.00 C ATOM 56 CG GLU A 61 -7.626 -3.336 3.579 1.00 0.00 C ATOM 57 CD GLU A 61 -8.930 -4.108 3.578 1.00 0.00 C ATOM 58 OE1 GLU A 61 -9.686 -3.996 2.591 1.00 0.00 O ATOM 59 OE2 GLU A 61 -9.193 -4.828 4.564 1.00 0.00 O ATOM 0 H GLU A 61 -7.086 0.364 2.983 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.581 -2.020 2.852 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.176 -1.270 3.473 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -8.395 -2.149 1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -6.844 -3.950 3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.326 -3.138 4.608 1.00 0.00 H new ATOM 64 N GLU A 62 -7.024 -1.095 0.030 1.00 0.00 N ATOM 65 CA GLU A 62 -6.966 -1.256 -1.415 1.00 0.00 C ATOM 66 C GLU A 62 -5.621 -0.815 -1.941 1.00 0.00 C ATOM 67 O GLU A 62 -5.169 -1.269 -2.992 1.00 0.00 O ATOM 68 CB GLU A 62 -8.060 -0.452 -2.109 1.00 0.00 C ATOM 69 CG GLU A 62 -9.452 -1.040 -1.940 1.00 0.00 C ATOM 70 CD GLU A 62 -10.186 -0.461 -0.746 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.011 0.743 -0.468 1.00 0.00 O ATOM 72 OE2 GLU A 62 -10.937 -1.214 -0.089 1.00 0.00 O ATOM 0 H GLU A 62 -7.721 -0.424 0.353 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.118 -2.314 -1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.055 0.565 -1.717 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.830 -0.385 -3.172 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -10.033 -0.856 -2.844 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.375 -2.121 -1.826 1.00 0.00 H new ATOM 77 N TYR A 63 -4.988 0.091 -1.219 1.00 0.00 N ATOM 78 CA TYR A 63 -3.705 0.599 -1.636 1.00 0.00 C ATOM 79 C TYR A 63 -2.680 -0.501 -1.733 1.00 0.00 C ATOM 80 O TYR A 63 -2.151 -0.759 -2.810 1.00 0.00 O ATOM 81 CB TYR A 63 -3.221 1.687 -0.703 1.00 0.00 C ATOM 82 CG TYR A 63 -3.479 3.046 -1.273 1.00 0.00 C ATOM 83 CD1 TYR A 63 -3.029 3.352 -2.542 1.00 0.00 C ATOM 84 CD2 TYR A 63 -4.192 4.003 -0.574 1.00 0.00 C ATOM 85 CE1 TYR A 63 -3.273 4.575 -3.106 1.00 0.00 C ATOM 86 CE2 TYR A 63 -4.442 5.240 -1.128 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.981 5.524 -2.398 1.00 0.00 C ATOM 88 OH TYR A 63 -4.230 6.756 -2.959 1.00 0.00 O ATOM 0 H TYR A 63 -5.343 0.485 -0.347 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.835 1.028 -2.630 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.723 1.593 0.260 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.154 1.564 -0.520 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -2.474 2.612 -3.100 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -4.557 3.778 0.417 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -2.913 4.796 -4.100 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.995 5.983 -0.572 1.00 0.00 H new ATOM 0 HH TYR A 63 -4.741 7.305 -2.329 1.00 0.00 H new ATOM 97 N CYS A 64 -2.399 -1.168 -0.622 1.00 0.00 N ATOM 98 CA CYS A 64 -1.432 -2.244 -0.669 1.00 0.00 C ATOM 99 C CYS A 64 -1.941 -3.332 -1.611 1.00 0.00 C ATOM 100 O CYS A 64 -1.169 -4.130 -2.127 1.00 0.00 O ATOM 101 CB CYS A 64 -1.117 -2.810 0.724 1.00 0.00 C ATOM 102 SG CYS A 64 0.287 -1.989 1.568 1.00 0.00 S ATOM 0 H CYS A 64 -2.814 -0.988 0.292 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.492 -1.845 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.005 -2.721 1.350 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.899 -3.874 0.631 1.00 0.00 H new ATOM 0 HG CYS A 64 0.472 -2.535 2.733 1.00 0.00 H new ATOM 106 N LYS A 65 -3.251 -3.336 -1.870 1.00 0.00 N ATOM 107 CA LYS A 65 -3.825 -4.305 -2.790 1.00 0.00 C ATOM 108 C LYS A 65 -3.324 -4.000 -4.196 1.00 0.00 C ATOM 109 O LYS A 65 -2.964 -4.906 -4.949 1.00 0.00 O ATOM 110 CB LYS A 65 -5.355 -4.268 -2.746 1.00 0.00 C ATOM 111 CG LYS A 65 -6.014 -5.285 -3.664 1.00 0.00 C ATOM 112 CD LYS A 65 -7.194 -4.679 -4.410 1.00 0.00 C ATOM 113 CE LYS A 65 -6.764 -3.509 -5.282 1.00 0.00 C ATOM 114 NZ LYS A 65 -6.900 -3.817 -6.733 1.00 0.00 N ATOM 0 H LYS A 65 -3.921 -2.686 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.515 -5.308 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.685 -4.447 -1.723 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.694 -3.269 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.282 -5.659 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.352 -6.140 -3.079 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.664 -5.442 -5.030 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.944 -4.344 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.367 -2.634 -5.039 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -5.728 -3.253 -5.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.597 -2.994 -7.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -6.305 -4.636 -6.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.893 -4.036 -6.950 1.00 0.00 H new ATOM 124 N ASP A 66 -3.266 -2.708 -4.530 1.00 0.00 N ATOM 125 CA ASP A 66 -2.763 -2.287 -5.834 1.00 0.00 C ATOM 126 C ASP A 66 -1.238 -2.172 -5.782 1.00 0.00 C ATOM 127 O ASP A 66 -0.541 -2.495 -6.743 1.00 0.00 O ATOM 128 CB ASP A 66 -3.381 -0.947 -6.241 1.00 0.00 C ATOM 129 CG ASP A 66 -3.817 -0.926 -7.692 1.00 0.00 C ATOM 130 OD1 ASP A 66 -3.217 -1.665 -8.502 1.00 0.00 O ATOM 131 OD2 ASP A 66 -4.756 -0.172 -8.019 1.00 0.00 O ATOM 0 H ASP A 66 -3.559 -1.944 -3.920 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.042 -3.032 -6.579 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.240 -0.738 -5.604 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.657 -0.150 -6.071 1.00 0.00 H new ATOM 135 N ASN A 67 -0.735 -1.733 -4.629 1.00 0.00 N ATOM 136 CA ASN A 67 0.685 -1.592 -4.386 1.00 0.00 C ATOM 137 C ASN A 67 1.045 -2.441 -3.172 1.00 0.00 C ATOM 138 O ASN A 67 1.242 -1.922 -2.074 1.00 0.00 O ATOM 139 CB ASN A 67 1.003 -0.129 -4.115 1.00 0.00 C ATOM 140 CG ASN A 67 0.121 0.818 -4.891 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.542 1.415 -5.881 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.112 0.958 -4.438 1.00 0.00 N ATOM 0 H ASN A 67 -1.315 -1.465 -3.834 1.00 0.00 H new ATOM 0 HA ASN A 67 1.260 -1.922 -5.251 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.892 0.070 -3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.046 0.064 -4.368 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.762 1.583 -4.914 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.414 0.441 -3.612 1.00 0.00 H new ATOM 148 N PRO A 68 1.075 -3.770 -3.347 1.00 0.00 N ATOM 149 CA PRO A 68 1.335 -4.706 -2.257 1.00 0.00 C ATOM 150 C PRO A 68 2.789 -4.877 -1.880 1.00 0.00 C ATOM 151 O PRO A 68 3.101 -5.741 -1.059 1.00 0.00 O ATOM 152 CB PRO A 68 0.779 -6.022 -2.797 1.00 0.00 C ATOM 153 CG PRO A 68 0.954 -5.923 -4.271 1.00 0.00 C ATOM 154 CD PRO A 68 0.801 -4.466 -4.618 1.00 0.00 C ATOM 0 HA PRO A 68 0.880 -4.344 -1.335 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.318 -6.877 -2.390 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.270 -6.149 -2.529 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.934 -6.293 -4.572 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.211 -6.527 -4.792 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.501 -4.165 -5.398 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.201 -4.246 -4.987 1.00 0.00 H new ATOM 159 N GLU A 69 3.698 -4.089 -2.447 1.00 0.00 N ATOM 160 CA GLU A 69 5.089 -4.278 -2.065 1.00 0.00 C ATOM 161 C GLU A 69 5.628 -3.164 -1.171 1.00 0.00 C ATOM 162 O GLU A 69 6.051 -3.448 -0.049 1.00 0.00 O ATOM 163 CB GLU A 69 5.959 -4.387 -3.318 1.00 0.00 C ATOM 164 CG GLU A 69 7.258 -5.145 -3.095 1.00 0.00 C ATOM 165 CD GLU A 69 8.182 -5.085 -4.294 1.00 0.00 C ATOM 166 OE1 GLU A 69 7.938 -5.826 -5.270 1.00 0.00 O ATOM 167 OE2 GLU A 69 9.149 -4.295 -4.260 1.00 0.00 O ATOM 0 H GLU A 69 3.513 -3.356 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 69 5.129 -5.200 -1.485 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.389 -4.883 -4.103 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.191 -3.384 -3.677 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.770 -4.733 -2.226 1.00 0.00 H new ATOM 0 HG3 GLU A 69 7.032 -6.187 -2.867 1.00 0.00 H new ATOM 172 N THR A 70 5.597 -1.900 -1.605 1.00 0.00 N ATOM 173 CA THR A 70 6.078 -0.844 -0.723 1.00 0.00 C ATOM 174 C THR A 70 5.449 0.500 -0.935 1.00 0.00 C ATOM 175 O THR A 70 5.376 1.306 -0.008 1.00 0.00 O ATOM 176 CB THR A 70 7.601 -0.748 -0.762 1.00 0.00 C ATOM 177 OG1 THR A 70 8.085 0.012 0.331 1.00 0.00 O ATOM 178 CG2 THR A 70 8.131 -0.118 -2.032 1.00 0.00 C ATOM 0 H THR A 70 5.260 -1.596 -2.519 1.00 0.00 H new ATOM 0 HA THR A 70 5.758 -1.147 0.274 1.00 0.00 H new ATOM 0 HB THR A 70 7.955 -1.778 -0.713 1.00 0.00 H new ATOM 0 HG1 THR A 70 7.410 0.672 0.595 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.220 -0.081 -1.993 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.819 -0.712 -2.891 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.737 0.894 -2.128 1.00 0.00 H new