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+ 156:sc= 1.25 (180deg=0.99) USER MOD Single : A 67 ASN : amide:sc= -0.367 X(o=-0.37,f=-0.51) USER MOD Single : A 70 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 57 -11.303 -0.864 6.251 1.00 0.00 N ATOM 2 CA SER A 57 -10.864 0.558 6.257 1.00 0.00 C ATOM 3 C SER A 57 -11.238 1.259 4.959 1.00 0.00 C ATOM 4 O SER A 57 -11.865 0.671 4.078 1.00 0.00 O ATOM 5 CB SER A 57 -9.346 0.604 6.443 1.00 0.00 C ATOM 6 OG SER A 57 -9.003 1.059 7.740 1.00 0.00 O ATOM 0 HA SER A 57 -11.366 1.075 7.075 1.00 0.00 H new ATOM 0 HB2 SER A 57 -8.927 -0.389 6.280 1.00 0.00 H new ATOM 0 HB3 SER A 57 -8.905 1.263 5.695 1.00 0.00 H new ATOM 0 HG SER A 57 -8.028 1.077 7.833 1.00 0.00 H new ATOM 11 N ASP A 58 -10.826 2.514 4.844 1.00 0.00 N ATOM 12 CA ASP A 58 -11.093 3.296 3.650 1.00 0.00 C ATOM 13 C ASP A 58 -10.385 2.673 2.453 1.00 0.00 C ATOM 14 O ASP A 58 -9.439 1.902 2.615 1.00 0.00 O ATOM 15 CB ASP A 58 -10.632 4.744 3.842 1.00 0.00 C ATOM 16 CG ASP A 58 -11.744 5.744 3.588 1.00 0.00 C ATOM 17 OD1 ASP A 58 -12.879 5.498 4.046 1.00 0.00 O ATOM 18 OD2 ASP A 58 -11.479 6.772 2.930 1.00 0.00 O ATOM 0 H ASP A 58 -10.305 3.011 5.566 1.00 0.00 H new ATOM 0 HA ASP A 58 -12.167 3.298 3.467 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.258 4.871 4.858 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.801 4.950 3.168 1.00 0.00 H new ATOM 22 N PRO A 59 -10.833 2.992 1.229 1.00 0.00 N ATOM 23 CA PRO A 59 -10.236 2.457 -0.004 1.00 0.00 C ATOM 24 C PRO A 59 -8.716 2.560 -0.048 1.00 0.00 C ATOM 25 O PRO A 59 -8.068 1.992 -0.928 1.00 0.00 O ATOM 26 CB PRO A 59 -10.848 3.334 -1.090 1.00 0.00 C ATOM 27 CG PRO A 59 -12.166 3.748 -0.539 1.00 0.00 C ATOM 28 CD PRO A 59 -11.961 3.901 0.944 1.00 0.00 C ATOM 0 HA PRO A 59 -10.437 1.391 -0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.219 4.198 -1.304 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -10.964 2.785 -2.025 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -12.500 4.684 -0.986 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -12.931 3.002 -0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.725 4.931 1.213 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -12.853 3.622 1.504 1.00 0.00 H new ATOM 33 N LEU A 60 -8.161 3.292 0.894 1.00 0.00 N ATOM 34 CA LEU A 60 -6.717 3.486 0.972 1.00 0.00 C ATOM 35 C LEU A 60 -6.016 2.235 1.494 1.00 0.00 C ATOM 36 O LEU A 60 -4.869 1.963 1.143 1.00 0.00 O ATOM 37 CB LEU A 60 -6.397 4.678 1.875 1.00 0.00 C ATOM 38 CG LEU A 60 -6.933 4.570 3.305 1.00 0.00 C ATOM 39 CD1 LEU A 60 -5.904 3.913 4.211 1.00 0.00 C ATOM 40 CD2 LEU A 60 -7.314 5.943 3.837 1.00 0.00 C ATOM 0 H LEU A 60 -8.688 3.769 1.626 1.00 0.00 H new ATOM 0 HA LEU A 60 -6.349 3.684 -0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.315 4.802 1.917 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.804 5.580 1.418 1.00 0.00 H new ATOM 0 HG LEU A 60 -7.827 3.947 3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -6.302 3.844 5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -5.679 2.913 3.841 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -4.992 4.510 4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.693 5.847 4.854 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -6.437 6.590 3.836 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.086 6.378 3.202 1.00 0.00 H new ATOM 51 N GLU A 61 -6.710 1.480 2.337 1.00 0.00 N ATOM 52 CA GLU A 61 -6.149 0.260 2.910 1.00 0.00 C ATOM 53 C GLU A 61 -5.824 -0.756 1.824 1.00 0.00 C ATOM 54 O GLU A 61 -4.729 -1.321 1.789 1.00 0.00 O ATOM 55 CB GLU A 61 -7.121 -0.347 3.924 1.00 0.00 C ATOM 56 CG GLU A 61 -6.487 -1.393 4.828 1.00 0.00 C ATOM 57 CD GLU A 61 -7.414 -2.557 5.109 1.00 0.00 C ATOM 58 OE1 GLU A 61 -8.060 -3.045 4.158 1.00 0.00 O ATOM 59 OE2 GLU A 61 -7.493 -2.985 6.280 1.00 0.00 O ATOM 0 H GLU A 61 -7.661 1.690 2.639 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.222 0.523 3.420 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.534 0.451 4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.955 -0.800 3.388 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.574 -1.764 4.363 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.198 -0.927 5.770 1.00 0.00 H new ATOM 64 N GLU A 62 -6.780 -0.979 0.935 1.00 0.00 N ATOM 65 CA GLU A 62 -6.595 -1.926 -0.158 1.00 0.00 C ATOM 66 C GLU A 62 -5.426 -1.513 -1.032 1.00 0.00 C ATOM 67 O GLU A 62 -4.775 -2.353 -1.649 1.00 0.00 O ATOM 68 CB GLU A 62 -7.853 -2.023 -1.015 1.00 0.00 C ATOM 69 CG GLU A 62 -8.957 -2.857 -0.390 1.00 0.00 C ATOM 70 CD GLU A 62 -10.143 -3.044 -1.317 1.00 0.00 C ATOM 71 OE1 GLU A 62 -9.929 -3.438 -2.482 1.00 0.00 O ATOM 72 OE2 GLU A 62 -11.286 -2.795 -0.877 1.00 0.00 O ATOM 0 H GLU A 62 -7.690 -0.519 0.947 1.00 0.00 H new ATOM 0 HA GLU A 62 -6.389 -2.901 0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.232 -1.018 -1.203 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.590 -2.451 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.558 -3.833 -0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.292 -2.379 0.530 1.00 0.00 H new ATOM 77 N TYR A 63 -5.165 -0.212 -1.087 1.00 0.00 N ATOM 78 CA TYR A 63 -4.073 0.293 -1.897 1.00 0.00 C ATOM 79 C TYR A 63 -2.754 -0.285 -1.441 1.00 0.00 C ATOM 80 O TYR A 63 -2.077 -0.968 -2.208 1.00 0.00 O ATOM 81 CB TYR A 63 -3.996 1.811 -1.844 1.00 0.00 C ATOM 82 CG TYR A 63 -4.430 2.467 -3.127 1.00 0.00 C ATOM 83 CD1 TYR A 63 -5.681 2.207 -3.668 1.00 0.00 C ATOM 84 CD2 TYR A 63 -3.587 3.335 -3.802 1.00 0.00 C ATOM 85 CE1 TYR A 63 -6.080 2.796 -4.848 1.00 0.00 C ATOM 86 CE2 TYR A 63 -3.978 3.931 -4.981 1.00 0.00 C ATOM 87 CZ TYR A 63 -5.226 3.659 -5.504 1.00 0.00 C ATOM 88 OH TYR A 63 -5.622 4.250 -6.681 1.00 0.00 O ATOM 0 H TYR A 63 -5.691 0.503 -0.584 1.00 0.00 H new ATOM 0 HA TYR A 63 -4.269 -0.014 -2.924 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -4.621 2.173 -1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -2.972 2.110 -1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -6.352 1.533 -3.157 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -2.608 3.548 -3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -7.056 2.583 -5.258 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -3.311 4.608 -5.494 1.00 0.00 H new ATOM 0 HH TYR A 63 -4.905 4.830 -7.013 1.00 0.00 H new ATOM 97 N CYS A 64 -2.383 -0.014 -0.190 1.00 0.00 N ATOM 98 CA CYS A 64 -1.127 -0.527 0.324 1.00 0.00 C ATOM 99 C CYS A 64 -1.051 -2.036 0.098 1.00 0.00 C ATOM 100 O CYS A 64 0.029 -2.611 -0.026 1.00 0.00 O ATOM 101 CB CYS A 64 -0.907 -0.160 1.804 1.00 0.00 C ATOM 102 SG CYS A 64 0.217 1.271 2.059 1.00 0.00 S ATOM 0 H CYS A 64 -2.925 0.546 0.469 1.00 0.00 H new ATOM 0 HA CYS A 64 -0.317 -0.050 -0.228 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.872 0.063 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.500 -1.026 2.326 1.00 0.00 H new ATOM 0 HG CYS A 64 0.339 1.506 3.332 1.00 0.00 H new ATOM 106 N LYS A 65 -2.212 -2.670 0.009 1.00 0.00 N ATOM 107 CA LYS A 65 -2.280 -4.100 -0.238 1.00 0.00 C ATOM 108 C LYS A 65 -2.200 -4.402 -1.739 1.00 0.00 C ATOM 109 O LYS A 65 -1.780 -5.489 -2.138 1.00 0.00 O ATOM 110 CB LYS A 65 -3.576 -4.670 0.342 1.00 0.00 C ATOM 111 CG LYS A 65 -3.802 -6.141 0.021 1.00 0.00 C ATOM 112 CD LYS A 65 -5.064 -6.345 -0.806 1.00 0.00 C ATOM 113 CE LYS A 65 -4.957 -5.670 -2.165 1.00 0.00 C ATOM 114 NZ LYS A 65 -6.013 -6.139 -3.104 1.00 0.00 N ATOM 0 H LYS A 65 -3.120 -2.214 0.105 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.428 -4.572 0.251 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -3.565 -4.542 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -4.418 -4.092 -0.039 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -2.942 -6.532 -0.523 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -3.878 -6.709 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -5.242 -7.412 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -5.922 -5.944 -0.266 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -5.036 -4.590 -2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -3.975 -5.871 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.177 -5.415 -3.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -5.706 -7.023 -3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.895 -6.307 -2.579 1.00 0.00 H new ATOM 124 N ASP A 66 -2.644 -3.452 -2.568 1.00 0.00 N ATOM 125 CA ASP A 66 -2.661 -3.648 -4.019 1.00 0.00 C ATOM 126 C ASP A 66 -1.378 -3.202 -4.741 1.00 0.00 C ATOM 127 O ASP A 66 -1.009 -3.806 -5.748 1.00 0.00 O ATOM 128 CB ASP A 66 -3.860 -2.917 -4.627 1.00 0.00 C ATOM 129 CG ASP A 66 -4.662 -3.798 -5.565 1.00 0.00 C ATOM 130 OD1 ASP A 66 -5.567 -4.510 -5.082 1.00 0.00 O ATOM 131 OD2 ASP A 66 -4.383 -3.779 -6.782 1.00 0.00 O ATOM 0 H ASP A 66 -2.994 -2.545 -2.260 1.00 0.00 H new ATOM 0 HA ASP A 66 -2.735 -4.725 -4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.508 -2.560 -3.826 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -3.509 -2.039 -5.169 1.00 0.00 H new ATOM 135 N ASN A 67 -0.712 -2.138 -4.278 1.00 0.00 N ATOM 136 CA ASN A 67 0.481 -1.658 -4.958 1.00 0.00 C ATOM 137 C ASN A 67 1.770 -2.058 -4.240 1.00 0.00 C ATOM 138 O ASN A 67 2.256 -1.365 -3.349 1.00 0.00 O ATOM 139 CB ASN A 67 0.379 -0.153 -5.195 1.00 0.00 C ATOM 140 CG ASN A 67 -1.029 0.277 -5.524 1.00 0.00 C ATOM 141 OD1 ASN A 67 -1.351 0.573 -6.675 1.00 0.00 O ATOM 142 ND2 ASN A 67 -1.877 0.312 -4.511 1.00 0.00 N ATOM 0 H ASN A 67 -0.978 -1.606 -3.450 1.00 0.00 H new ATOM 0 HA ASN A 67 0.535 -2.148 -5.930 1.00 0.00 H new ATOM 0 HB2 ASN A 67 0.721 0.377 -4.306 1.00 0.00 H new ATOM 0 HB3 ASN A 67 1.044 0.131 -6.011 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -2.845 0.593 -4.666 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -1.563 0.058 -3.574 1.00 0.00 H new ATOM 148 N PRO A 68 2.325 -3.221 -4.649 1.00 0.00 N ATOM 149 CA PRO A 68 3.556 -3.794 -4.088 1.00 0.00 C ATOM 150 C PRO A 68 4.797 -2.920 -4.289 1.00 0.00 C ATOM 151 O PRO A 68 5.871 -3.243 -3.780 1.00 0.00 O ATOM 152 CB PRO A 68 3.723 -5.118 -4.845 1.00 0.00 C ATOM 153 CG PRO A 68 2.917 -4.953 -6.084 1.00 0.00 C ATOM 154 CD PRO A 68 1.761 -4.082 -5.697 1.00 0.00 C ATOM 0 HA PRO A 68 3.468 -3.899 -3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.770 -5.311 -5.077 1.00 0.00 H new ATOM 0 HB3 PRO A 68 3.368 -5.960 -4.251 1.00 0.00 H new ATOM 0 HG2 PRO A 68 3.506 -4.493 -6.877 1.00 0.00 H new ATOM 0 HG3 PRO A 68 2.574 -5.917 -6.460 1.00 0.00 H new ATOM 0 HD2 PRO A 68 1.395 -3.500 -6.543 1.00 0.00 H new ATOM 0 HD3 PRO A 68 0.921 -4.669 -5.327 1.00 0.00 H new ATOM 159 N GLU A 69 4.661 -1.819 -5.020 1.00 0.00 N ATOM 160 CA GLU A 69 5.803 -0.932 -5.247 1.00 0.00 C ATOM 161 C GLU A 69 6.108 -0.121 -3.983 1.00 0.00 C ATOM 162 O GLU A 69 7.240 -0.099 -3.501 1.00 0.00 O ATOM 163 CB GLU A 69 5.520 0.006 -6.424 1.00 0.00 C ATOM 164 CG GLU A 69 6.514 -0.137 -7.565 1.00 0.00 C ATOM 165 CD GLU A 69 5.976 0.397 -8.877 1.00 0.00 C ATOM 166 OE1 GLU A 69 5.971 1.632 -9.059 1.00 0.00 O ATOM 167 OE2 GLU A 69 5.559 -0.420 -9.725 1.00 0.00 O ATOM 0 H GLU A 69 3.790 -1.520 -5.459 1.00 0.00 H new ATOM 0 HA GLU A 69 6.674 -1.541 -5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 69 4.516 -0.189 -6.801 1.00 0.00 H new ATOM 0 HB3 GLU A 69 5.533 1.036 -6.069 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.432 0.393 -7.311 1.00 0.00 H new ATOM 0 HG3 GLU A 69 6.775 -1.188 -7.685 1.00 0.00 H new ATOM 172 N THR A 70 5.075 0.517 -3.446 1.00 0.00 N ATOM 173 CA THR A 70 5.192 1.313 -2.219 1.00 0.00 C ATOM 174 C THR A 70 3.960 1.128 -1.360 1.00 0.00 C ATOM 175 O THR A 70 4.055 1.168 -0.139 1.00 0.00 O ATOM 176 CB THR A 70 5.421 2.790 -2.537 1.00 0.00 C ATOM 177 OG1 THR A 70 6.636 2.970 -3.241 1.00 0.00 O ATOM 178 CG2 THR A 70 5.468 3.668 -1.306 1.00 0.00 C ATOM 0 H THR A 70 4.135 0.501 -3.842 1.00 0.00 H new ATOM 0 HA THR A 70 6.061 0.961 -1.663 1.00 0.00 H new ATOM 0 HB THR A 70 4.566 3.089 -3.143 1.00 0.00 H new ATOM 0 HG1 THR A 70 6.763 3.922 -3.436 1.00 0.00 H new ATOM 0 HG21 THR A 70 5.633 4.703 -1.604 1.00 0.00 H new ATOM 0 HG22 THR A 70 4.523 3.591 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 70 6.282 3.343 -0.658 1.00 0.00 H new