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 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+ -151:sc= -0.933 (180deg=-3.2!) USER MOD Single : A 67 ASN : amide:sc= 0.276 K(o=0.28,f=-0.54) USER MOD Single : A 70 THR OG1 : rot -36:sc= 0.00573 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -12.540 -1.717 4.434 1.00 0.00 N ATOM 2 CA SER A 57 -11.849 -0.660 5.218 1.00 0.00 C ATOM 3 C SER A 57 -11.571 0.568 4.364 1.00 0.00 C ATOM 4 O SER A 57 -11.952 0.629 3.195 1.00 0.00 O ATOM 5 CB SER A 57 -10.528 -1.222 5.746 1.00 0.00 C ATOM 6 OG SER A 57 -10.572 -1.399 7.151 1.00 0.00 O ATOM 0 HA SER A 57 -12.494 -0.359 6.043 1.00 0.00 H new ATOM 0 HB2 SER A 57 -10.317 -2.176 5.263 1.00 0.00 H new ATOM 0 HB3 SER A 57 -9.713 -0.546 5.487 1.00 0.00 H new ATOM 0 HG SER A 57 -9.716 -1.761 7.462 1.00 0.00 H new ATOM 11 N ASP A 58 -10.883 1.535 4.956 1.00 0.00 N ATOM 12 CA ASP A 58 -10.524 2.758 4.258 1.00 0.00 C ATOM 13 C ASP A 58 -9.655 2.430 3.047 1.00 0.00 C ATOM 14 O ASP A 58 -9.062 1.353 2.975 1.00 0.00 O ATOM 15 CB ASP A 58 -9.783 3.713 5.197 1.00 0.00 C ATOM 16 CG ASP A 58 -10.426 5.085 5.252 1.00 0.00 C ATOM 17 OD1 ASP A 58 -11.623 5.167 5.596 1.00 0.00 O ATOM 18 OD2 ASP A 58 -9.731 6.078 4.949 1.00 0.00 O ATOM 0 H ASP A 58 -10.562 1.494 5.923 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.437 3.248 3.918 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -9.758 3.286 6.200 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.749 3.812 4.867 1.00 0.00 H new ATOM 22 N PRO A 59 -9.569 3.351 2.074 1.00 0.00 N ATOM 23 CA PRO A 59 -8.769 3.152 0.857 1.00 0.00 C ATOM 24 C PRO A 59 -7.364 2.622 1.124 1.00 0.00 C ATOM 25 O PRO A 59 -6.667 2.190 0.207 1.00 0.00 O ATOM 26 CB PRO A 59 -8.699 4.553 0.261 1.00 0.00 C ATOM 27 CG PRO A 59 -9.958 5.210 0.705 1.00 0.00 C ATOM 28 CD PRO A 59 -10.248 4.661 2.077 1.00 0.00 C ATOM 0 HA PRO A 59 -9.218 2.401 0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.822 5.093 0.618 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.631 4.519 -0.826 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.844 6.294 0.734 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.775 4.994 0.017 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -9.860 5.312 2.860 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -11.319 4.558 2.250 1.00 0.00 H new ATOM 33 N LEU A 60 -6.961 2.655 2.377 1.00 0.00 N ATOM 34 CA LEU A 60 -5.643 2.181 2.778 1.00 0.00 C ATOM 35 C LEU A 60 -5.466 0.707 2.428 1.00 0.00 C ATOM 36 O LEU A 60 -4.423 0.300 1.915 1.00 0.00 O ATOM 37 CB LEU A 60 -5.436 2.390 4.280 1.00 0.00 C ATOM 38 CG LEU A 60 -6.558 1.849 5.169 1.00 0.00 C ATOM 39 CD1 LEU A 60 -6.182 0.488 5.735 1.00 0.00 C ATOM 40 CD2 LEU A 60 -6.868 2.827 6.292 1.00 0.00 C ATOM 0 H LEU A 60 -7.530 3.008 3.146 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.896 2.758 2.233 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -4.500 1.914 4.572 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -5.324 3.457 4.471 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.453 1.732 4.559 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.992 0.119 6.364 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.011 -0.212 4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -5.273 0.580 6.330 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.668 2.425 6.914 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.976 2.977 6.900 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -7.182 3.781 5.868 1.00 0.00 H new ATOM 51 N GLU A 61 -6.492 -0.091 2.707 1.00 0.00 N ATOM 52 CA GLU A 61 -6.446 -1.518 2.420 1.00 0.00 C ATOM 53 C GLU A 61 -6.274 -1.760 0.927 1.00 0.00 C ATOM 54 O GLU A 61 -5.465 -2.588 0.510 1.00 0.00 O ATOM 55 CB GLU A 61 -7.716 -2.207 2.923 1.00 0.00 C ATOM 56 CG GLU A 61 -7.650 -2.613 4.385 1.00 0.00 C ATOM 57 CD GLU A 61 -6.600 -3.673 4.649 1.00 0.00 C ATOM 58 OE1 GLU A 61 -5.401 -3.328 4.678 1.00 0.00 O ATOM 59 OE2 GLU A 61 -6.977 -4.852 4.825 1.00 0.00 O ATOM 0 H GLU A 61 -7.364 0.227 3.131 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.588 -1.943 2.941 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.564 -1.537 2.779 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.903 -3.093 2.317 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -7.435 -1.734 4.993 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.625 -2.986 4.699 1.00 0.00 H new ATOM 64 N GLU A 62 -7.033 -1.023 0.129 1.00 0.00 N ATOM 65 CA GLU A 62 -6.955 -1.148 -1.320 1.00 0.00 C ATOM 66 C GLU A 62 -5.602 -0.681 -1.821 1.00 0.00 C ATOM 67 O GLU A 62 -5.133 -1.119 -2.870 1.00 0.00 O ATOM 68 CB GLU A 62 -8.051 -0.338 -2.003 1.00 0.00 C ATOM 69 CG GLU A 62 -9.448 -0.894 -1.791 1.00 0.00 C ATOM 70 CD GLU A 62 -10.533 0.125 -2.080 1.00 0.00 C ATOM 71 OE1 GLU A 62 -10.296 1.327 -1.837 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.618 -0.278 -2.548 1.00 0.00 O ATOM 0 H GLU A 62 -7.708 -0.334 0.459 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.091 -2.201 -1.566 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.018 0.686 -1.631 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.845 -0.296 -3.073 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.590 -1.763 -2.434 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.545 -1.240 -0.762 1.00 0.00 H new ATOM 77 N TYR A 63 -4.980 0.223 -1.078 1.00 0.00 N ATOM 78 CA TYR A 63 -3.688 0.741 -1.480 1.00 0.00 C ATOM 79 C TYR A 63 -2.682 -0.379 -1.616 1.00 0.00 C ATOM 80 O TYR A 63 -2.161 -0.613 -2.702 1.00 0.00 O ATOM 81 CB TYR A 63 -3.171 1.773 -0.496 1.00 0.00 C ATOM 82 CG TYR A 63 -3.152 3.159 -1.079 1.00 0.00 C ATOM 83 CD1 TYR A 63 -4.230 3.637 -1.807 1.00 0.00 C ATOM 84 CD2 TYR A 63 -2.049 3.980 -0.923 1.00 0.00 C ATOM 85 CE1 TYR A 63 -4.210 4.895 -2.365 1.00 0.00 C ATOM 86 CE2 TYR A 63 -2.018 5.242 -1.474 1.00 0.00 C ATOM 87 CZ TYR A 63 -3.101 5.698 -2.198 1.00 0.00 C ATOM 88 OH TYR A 63 -3.075 6.956 -2.752 1.00 0.00 O ATOM 0 H TYR A 63 -5.345 0.606 -0.206 1.00 0.00 H new ATOM 0 HA TYR A 63 -3.821 1.225 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -3.796 1.765 0.397 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.164 1.500 -0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -5.101 3.012 -1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.198 3.625 -0.360 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -5.058 5.252 -2.931 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -1.151 5.871 -1.340 1.00 0.00 H new ATOM 0 HH TYR A 63 -2.222 7.390 -2.539 1.00 0.00 H new ATOM 97 N CYS A 64 -2.414 -1.086 -0.524 1.00 0.00 N ATOM 98 CA CYS A 64 -1.469 -2.182 -0.594 1.00 0.00 C ATOM 99 C CYS A 64 -2.003 -3.247 -1.549 1.00 0.00 C ATOM 100 O CYS A 64 -1.248 -4.051 -2.082 1.00 0.00 O ATOM 101 CB CYS A 64 -1.164 -2.777 0.789 1.00 0.00 C ATOM 102 SG CYS A 64 0.242 -1.978 1.651 1.00 0.00 S ATOM 0 H CYS A 64 -2.827 -0.923 0.394 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.523 -1.796 -0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.054 -2.694 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.951 -3.840 0.677 1.00 0.00 H new ATOM 0 HG CYS A 64 0.421 -2.545 2.807 1.00 0.00 H new ATOM 106 N LYS A 65 -3.314 -3.222 -1.802 1.00 0.00 N ATOM 107 CA LYS A 65 -3.908 -4.167 -2.737 1.00 0.00 C ATOM 108 C LYS A 65 -3.392 -3.855 -4.134 1.00 0.00 C ATOM 109 O LYS A 65 -3.050 -4.757 -4.900 1.00 0.00 O ATOM 110 CB LYS A 65 -5.437 -4.096 -2.697 1.00 0.00 C ATOM 111 CG LYS A 65 -6.115 -5.020 -3.696 1.00 0.00 C ATOM 112 CD LYS A 65 -6.692 -4.247 -4.871 1.00 0.00 C ATOM 113 CE LYS A 65 -7.749 -3.250 -4.421 1.00 0.00 C ATOM 114 NZ LYS A 65 -8.682 -3.841 -3.421 1.00 0.00 N ATOM 0 H LYS A 65 -3.971 -2.567 -1.378 1.00 0.00 H new ATOM 0 HA LYS A 65 -3.625 -5.181 -2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -5.778 -4.347 -1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -5.750 -3.070 -2.893 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -5.396 -5.754 -4.060 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -6.911 -5.574 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.891 -3.720 -5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -7.129 -4.944 -5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.262 -2.375 -3.990 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -8.315 -2.906 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.611 -3.380 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.785 -4.860 -3.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -8.302 -3.696 -2.464 1.00 0.00 H new ATOM 124 N ASP A 66 -3.297 -2.559 -4.446 1.00 0.00 N ATOM 125 CA ASP A 66 -2.773 -2.127 -5.738 1.00 0.00 C ATOM 126 C ASP A 66 -1.249 -2.022 -5.660 1.00 0.00 C ATOM 127 O ASP A 66 -0.540 -2.337 -6.615 1.00 0.00 O ATOM 128 CB ASP A 66 -3.377 -0.778 -6.138 1.00 0.00 C ATOM 129 CG ASP A 66 -3.754 -0.727 -7.607 1.00 0.00 C ATOM 130 OD1 ASP A 66 -4.743 -1.389 -7.988 1.00 0.00 O ATOM 131 OD2 ASP A 66 -3.063 -0.024 -8.374 1.00 0.00 O ATOM 0 H ASP A 66 -3.574 -1.799 -3.825 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.046 -2.861 -6.496 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.262 -0.585 -5.531 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -2.662 0.016 -5.921 1.00 0.00 H new ATOM 135 N ASN A 67 -0.761 -1.604 -4.492 1.00 0.00 N ATOM 136 CA ASN A 67 0.656 -1.475 -4.225 1.00 0.00 C ATOM 137 C ASN A 67 0.995 -2.377 -3.043 1.00 0.00 C ATOM 138 O ASN A 67 1.188 -1.905 -1.924 1.00 0.00 O ATOM 139 CB ASN A 67 0.958 -0.027 -3.881 1.00 0.00 C ATOM 140 CG ASN A 67 0.124 0.946 -4.680 1.00 0.00 C ATOM 141 OD1 ASN A 67 0.567 1.486 -5.693 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.092 1.173 -4.218 1.00 0.00 N ATOM 0 H ASN A 67 -1.352 -1.345 -3.702 1.00 0.00 H new ATOM 0 HA ASN A 67 1.248 -1.765 -5.093 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.780 0.135 -2.818 1.00 0.00 H new ATOM 0 HB3 ASN A 67 2.014 0.173 -4.061 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -1.710 1.821 -4.706 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.413 0.700 -3.373 1.00 0.00 H new ATOM 148 N PRO A 68 1.012 -3.699 -3.270 1.00 0.00 N ATOM 149 CA PRO A 68 1.249 -4.678 -2.212 1.00 0.00 C ATOM 150 C PRO A 68 2.700 -4.901 -1.839 1.00 0.00 C ATOM 151 O PRO A 68 2.977 -5.768 -1.008 1.00 0.00 O ATOM 152 CB PRO A 68 0.665 -5.958 -2.802 1.00 0.00 C ATOM 153 CG PRO A 68 0.864 -5.816 -4.270 1.00 0.00 C ATOM 154 CD PRO A 68 0.737 -4.345 -4.569 1.00 0.00 C ATOM 0 HA PRO A 68 0.803 -4.337 -1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 68 1.174 -6.841 -2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 68 -0.391 -6.064 -2.553 1.00 0.00 H new ATOM 0 HG2 PRO A 68 1.843 -6.191 -4.569 1.00 0.00 H new ATOM 0 HG3 PRO A 68 0.120 -6.391 -4.821 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.448 -4.029 -5.332 1.00 0.00 H new ATOM 0 HD3 PRO A 68 -0.258 -4.096 -4.938 1.00 0.00 H new ATOM 159 N GLU A 69 3.643 -4.165 -2.422 1.00 0.00 N ATOM 160 CA GLU A 69 5.024 -4.419 -2.042 1.00 0.00 C ATOM 161 C GLU A 69 5.636 -3.326 -1.169 1.00 0.00 C ATOM 162 O GLU A 69 6.049 -3.622 -0.046 1.00 0.00 O ATOM 163 CB GLU A 69 5.877 -4.597 -3.299 1.00 0.00 C ATOM 164 CG GLU A 69 5.812 -5.998 -3.883 1.00 0.00 C ATOM 165 CD GLU A 69 6.739 -6.177 -5.071 1.00 0.00 C ATOM 166 OE1 GLU A 69 6.551 -5.467 -6.082 1.00 0.00 O ATOM 167 OE2 GLU A 69 7.650 -7.025 -4.989 1.00 0.00 O ATOM 0 H GLU A 69 3.491 -3.433 -3.116 1.00 0.00 H new ATOM 0 HA GLU A 69 5.013 -5.328 -1.441 1.00 0.00 H new ATOM 0 HB2 GLU A 69 5.551 -3.882 -4.054 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.914 -4.359 -3.061 1.00 0.00 H new ATOM 0 HG2 GLU A 69 6.072 -6.722 -3.111 1.00 0.00 H new ATOM 0 HG3 GLU A 69 4.788 -6.213 -4.190 1.00 0.00 H new ATOM 172 N THR A 70 5.684 -2.068 -1.620 1.00 0.00 N ATOM 173 CA THR A 70 6.240 -1.040 -0.751 1.00 0.00 C ATOM 174 C THR A 70 5.720 0.343 -0.975 1.00 0.00 C ATOM 175 O THR A 70 5.717 1.163 -0.056 1.00 0.00 O ATOM 176 CB THR A 70 7.768 -1.063 -0.782 1.00 0.00 C ATOM 177 OG1 THR A 70 8.304 -0.336 0.310 1.00 0.00 O ATOM 178 CG2 THR A 70 8.353 -0.481 -2.052 1.00 0.00 C ATOM 0 H THR A 70 5.361 -1.752 -2.535 1.00 0.00 H new ATOM 0 HA THR A 70 5.889 -1.306 0.246 1.00 0.00 H new ATOM 0 HB THR A 70 8.040 -2.117 -0.727 1.00 0.00 H new ATOM 0 HG1 THR A 70 7.739 0.443 0.493 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.441 -0.529 -2.007 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.000 -1.052 -2.910 1.00 0.00 H new ATOM 0 HG23 THR A 70 8.040 0.558 -2.154 1.00 0.00 H new