USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 4 SER OG : rot -27:sc= 0.677 USER MOD Single : A 9 ASN : amide:sc= -3.77! K(o=-3.8!,f=-2) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.489 X(o=-0.49,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.352 -0.030 -1.877 1.00 1.00 N ATOM 22 CA CYS A 3 -4.248 0.739 -0.634 1.00 1.00 C ATOM 23 C CYS A 3 -5.066 0.085 0.477 1.00 1.00 C ATOM 24 O CYS A 3 -4.930 0.433 1.649 1.00 1.00 O ATOM 25 CB CYS A 3 -4.718 2.180 -0.847 1.00 1.00 C ATOM 26 SG CYS A 3 -3.412 3.310 -0.308 1.00 1.00 S ATOM 0 HA CYS A 3 -3.200 0.752 -0.336 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.952 2.348 -1.898 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.633 2.365 -0.284 1.00 1.00 H new ATOM 31 N SER A 4 -5.902 -0.872 0.097 1.00 1.00 N ATOM 32 CA SER A 4 -6.734 -1.586 1.061 1.00 1.00 C ATOM 33 C SER A 4 -6.172 -2.980 1.338 1.00 1.00 C ATOM 34 O SER A 4 -6.702 -3.712 2.175 1.00 1.00 O ATOM 35 CB SER A 4 -8.156 -1.712 0.524 1.00 1.00 C ATOM 36 OG SER A 4 -8.974 -2.332 1.515 1.00 1.00 O ATOM 0 H SER A 4 -6.023 -1.173 -0.870 1.00 1.00 H new ATOM 0 HA SER A 4 -6.740 -1.019 1.992 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.551 -0.728 0.271 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.161 -2.303 -0.392 1.00 1.00 H new ATOM 0 HG SER A 4 -8.420 -2.907 2.084 1.00 1.00 H new ATOM 42 N ASP A 5 -5.099 -3.335 0.633 1.00 1.00 N ATOM 43 CA ASP A 5 -4.467 -4.640 0.805 1.00 1.00 C ATOM 44 C ASP A 5 -3.043 -4.489 1.347 1.00 1.00 C ATOM 45 O ASP A 5 -2.154 -3.975 0.658 1.00 1.00 O ATOM 46 CB ASP A 5 -4.425 -5.376 -0.544 1.00 1.00 C ATOM 47 CG ASP A 5 -4.557 -6.876 -0.330 1.00 1.00 C ATOM 48 OD1 ASP A 5 -5.540 -7.292 0.246 1.00 1.00 O ATOM 49 OD2 ASP A 5 -3.683 -7.596 -0.766 1.00 1.00 O ATOM 0 H ASP A 5 -4.650 -2.738 -0.061 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.054 -5.214 1.522 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.232 -5.021 -1.185 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.489 -5.156 -1.057 1.00 1.00 H new ATOM 54 N PRO A 6 -2.801 -4.929 2.556 1.00 1.00 N ATOM 55 CA PRO A 6 -1.450 -4.842 3.178 1.00 1.00 C ATOM 56 C PRO A 6 -0.359 -5.259 2.193 1.00 1.00 C ATOM 57 O PRO A 6 0.666 -4.589 2.065 1.00 1.00 O ATOM 58 CB PRO A 6 -1.543 -5.804 4.366 1.00 1.00 C ATOM 59 CG PRO A 6 -2.989 -5.812 4.743 1.00 1.00 C ATOM 60 CD PRO A 6 -3.782 -5.554 3.460 1.00 1.00 C ATOM 0 HA PRO A 6 -1.183 -3.829 3.480 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -1.200 -6.802 4.094 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -0.920 -5.469 5.195 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -3.268 -6.769 5.184 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.199 -5.044 5.488 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.177 -6.480 3.042 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.633 -4.897 3.642 1.00 1.00 H new ATOM 68 N ARG A 7 -0.605 -6.356 1.476 1.00 1.00 N ATOM 69 CA ARG A 7 0.348 -6.843 0.481 1.00 1.00 C ATOM 70 C ARG A 7 0.779 -5.697 -0.429 1.00 1.00 C ATOM 71 O ARG A 7 1.955 -5.569 -0.770 1.00 1.00 O ATOM 72 CB ARG A 7 -0.288 -7.960 -0.356 1.00 1.00 C ATOM 73 CG ARG A 7 -0.524 -9.195 0.519 1.00 1.00 C ATOM 74 CD ARG A 7 -1.227 -10.278 -0.305 1.00 1.00 C ATOM 75 NE ARG A 7 -2.420 -9.720 -0.937 1.00 1.00 N ATOM 76 CZ ARG A 7 -3.019 -10.314 -1.946 1.00 1.00 C ATOM 77 NH1 ARG A 7 -2.589 -11.445 -2.381 1.00 1.00 N ATOM 78 NH2 ARG A 7 -4.044 -9.762 -2.486 1.00 1.00 N ATOM 0 H ARG A 7 -1.450 -6.920 1.565 1.00 1.00 H new ATOM 0 HA ARG A 7 1.223 -7.240 0.996 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -1.232 -7.617 -0.779 1.00 1.00 H new ATOM 0 HB3 ARG A 7 0.362 -8.215 -1.193 1.00 1.00 H new ATOM 0 HG2 ARG A 7 0.426 -9.571 0.899 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -1.131 -8.930 1.385 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.550 -10.667 -1.065 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.502 -11.116 0.336 1.00 1.00 H new ATOM 0 HE ARG A 7 -2.801 -8.842 -0.585 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -1.780 -11.886 -1.943 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.057 -11.902 -3.164 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -4.388 -8.869 -2.132 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -4.514 -10.216 -3.269 1.00 1.00 H new ATOM 103 N ASN A 9 0.067 -2.156 0.232 1.00 1.00 N ATOM 104 CA ASN A 9 0.580 -1.113 1.126 1.00 1.00 C ATOM 105 C ASN A 9 2.028 -1.398 1.538 1.00 1.00 C ATOM 106 O ASN A 9 2.866 -0.499 1.537 1.00 1.00 O ATOM 107 CB ASN A 9 -0.299 -1.023 2.382 1.00 1.00 C ATOM 108 CG ASN A 9 -1.747 -1.345 2.047 1.00 1.00 C ATOM 109 OD1 ASN A 9 -2.481 -1.850 2.886 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.204 -1.078 0.868 1.00 1.00 N ATOM 0 HA ASN A 9 0.554 -0.166 0.587 1.00 1.00 H new ATOM 0 HB2 ASN A 9 0.067 -1.716 3.139 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.233 -0.022 2.808 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -3.175 -1.288 0.638 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -1.593 -0.657 0.168 1.00 1.00 H new ATOM 117 N TYR A 10 2.317 -2.650 1.889 1.00 1.00 N ATOM 118 CA TYR A 10 3.673 -3.026 2.300 1.00 1.00 C ATOM 119 C TYR A 10 4.679 -2.749 1.180 1.00 1.00 C ATOM 120 O TYR A 10 5.862 -2.515 1.435 1.00 1.00 O ATOM 121 CB TYR A 10 3.715 -4.512 2.676 1.00 1.00 C ATOM 122 CG TYR A 10 3.245 -4.707 4.104 1.00 1.00 C ATOM 123 CD1 TYR A 10 2.035 -4.150 4.535 1.00 1.00 C ATOM 124 CD2 TYR A 10 4.020 -5.463 4.994 1.00 1.00 C ATOM 125 CE1 TYR A 10 1.598 -4.352 5.852 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.581 -5.659 6.312 1.00 1.00 C ATOM 127 CZ TYR A 10 2.372 -5.105 6.739 1.00 1.00 C ATOM 128 OH TYR A 10 1.939 -5.308 8.033 1.00 1.00 O ATOM 0 H TYR A 10 1.642 -3.414 1.898 1.00 1.00 H new ATOM 0 HA TYR A 10 3.945 -2.425 3.167 1.00 1.00 H new ATOM 0 HB2 TYR A 10 3.083 -5.084 1.997 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.730 -4.894 2.565 1.00 1.00 H new ATOM 0 HD1 TYR A 10 1.437 -3.564 3.852 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.954 -5.894 4.666 1.00 1.00 H new ATOM 0 HE1 TYR A 10 0.662 -3.925 6.181 1.00 1.00 H new ATOM 0 HE2 TYR A 10 4.179 -6.240 6.998 1.00 1.00 H new ATOM 0 HH TYR A 10 2.595 -5.854 8.516 1.00 1.00 H new ATOM 138 N ASP A 11 4.195 -2.771 -0.052 1.00 1.00 N ATOM 139 CA ASP A 11 5.044 -2.513 -1.212 1.00 1.00 C ATOM 140 C ASP A 11 4.790 -1.101 -1.748 1.00 1.00 C ATOM 141 O ASP A 11 5.654 -0.499 -2.387 1.00 1.00 O ATOM 142 CB ASP A 11 4.745 -3.551 -2.305 1.00 1.00 C ATOM 143 CG ASP A 11 5.883 -4.550 -2.411 1.00 1.00 C ATOM 144 OD1 ASP A 11 5.846 -5.537 -1.707 1.00 1.00 O ATOM 145 OD2 ASP A 11 6.779 -4.317 -3.199 1.00 1.00 O ATOM 0 H ASP A 11 3.219 -2.965 -0.278 1.00 1.00 H new ATOM 0 HA ASP A 11 6.090 -2.591 -0.915 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.815 -4.072 -2.076 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.602 -3.050 -3.262 1.00 1.00 H new ATOM 150 N HIS A 12 3.597 -0.585 -1.483 1.00 1.00 N ATOM 151 CA HIS A 12 3.221 0.750 -1.948 1.00 1.00 C ATOM 152 C HIS A 12 2.807 1.653 -0.782 1.00 1.00 C ATOM 153 O HIS A 12 1.682 2.155 -0.737 1.00 1.00 O ATOM 154 CB HIS A 12 2.067 0.636 -2.951 1.00 1.00 C ATOM 155 CG HIS A 12 2.483 -0.249 -4.087 1.00 1.00 C ATOM 156 ND1 HIS A 12 2.936 0.260 -5.292 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.548 -1.610 -4.207 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.258 -0.781 -6.077 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.041 -1.947 -5.465 1.00 1.00 N ATOM 0 H HIS A 12 2.873 -1.066 -0.950 1.00 1.00 H new ATOM 0 HA HIS A 12 4.089 1.200 -2.430 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.183 0.227 -2.461 1.00 1.00 H new ATOM 0 HB3 HIS A 12 1.796 1.623 -3.325 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.261 -2.316 -3.442 1.00 1.00 H new ATOM 0 HE1 HIS A 12 3.645 -0.686 -7.081 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.202 -2.883 -5.838 1.00 1.00 H new ATOM 167 N PRO A 13 3.693 1.889 0.148 1.00 1.00 N ATOM 168 CA PRO A 13 3.405 2.771 1.319 1.00 1.00 C ATOM 169 C PRO A 13 3.305 4.237 0.898 1.00 1.00 C ATOM 170 O PRO A 13 2.465 4.986 1.401 1.00 1.00 O ATOM 171 CB PRO A 13 4.600 2.536 2.247 1.00 1.00 C ATOM 172 CG PRO A 13 5.711 2.101 1.350 1.00 1.00 C ATOM 173 CD PRO A 13 5.060 1.343 0.194 1.00 1.00 C ATOM 0 HA PRO A 13 2.451 2.545 1.795 1.00 1.00 H new ATOM 0 HB2 PRO A 13 4.863 3.445 2.788 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.375 1.774 2.994 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.273 2.960 0.984 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.415 1.464 1.885 1.00 1.00 H new ATOM 0 HD2 PRO A 13 5.590 1.510 -0.744 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.056 0.268 0.371 1.00 1.00 H new ATOM 181 N GLU A 14 4.165 4.627 -0.037 1.00 1.00 N ATOM 182 CA GLU A 14 4.186 6.000 -0.543 1.00 1.00 C ATOM 183 C GLU A 14 2.812 6.435 -1.058 1.00 1.00 C ATOM 184 O GLU A 14 2.514 7.631 -1.113 1.00 1.00 O ATOM 185 CB GLU A 14 5.224 6.133 -1.666 1.00 1.00 C ATOM 186 CG GLU A 14 5.177 4.908 -2.596 1.00 1.00 C ATOM 187 CD GLU A 14 6.572 4.329 -2.778 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.084 3.763 -1.833 1.00 1.00 O ATOM 189 OE2 GLU A 14 7.114 4.464 -3.858 1.00 1.00 O ATOM 0 H GLU A 14 4.859 4.012 -0.462 1.00 1.00 H new ATOM 0 HA GLU A 14 4.457 6.652 0.287 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.032 7.040 -2.240 1.00 1.00 H new ATOM 0 HB3 GLU A 14 6.221 6.232 -1.237 1.00 1.00 H new ATOM 0 HG2 GLU A 14 4.513 4.151 -2.178 1.00 1.00 H new ATOM 0 HG3 GLU A 14 4.765 5.193 -3.564 1.00 1.00 H new ATOM 196 N ILE A 15 1.982 5.470 -1.438 1.00 1.00 N ATOM 197 CA ILE A 15 0.644 5.780 -1.949 1.00 1.00 C ATOM 198 C ILE A 15 -0.379 5.809 -0.813 1.00 1.00 C ATOM 199 O ILE A 15 -1.234 6.693 -0.760 1.00 1.00 O ATOM 200 CB ILE A 15 0.227 4.754 -3.020 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.579 3.609 -2.390 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.474 4.176 -3.696 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.907 2.566 -3.461 1.00 1.00 C ATOM 0 H ILE A 15 2.205 4.475 -1.404 1.00 1.00 H new ATOM 0 HA ILE A 15 0.675 6.769 -2.406 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.395 5.262 -3.757 1.00 1.00 H new ATOM 0 HG12 ILE A 15 -0.009 3.150 -1.583 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.498 3.996 -1.951 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.175 3.451 -4.453 1.00 1.00 H new ATOM 0 HG22 ILE A 15 2.038 4.981 -4.168 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.098 3.685 -2.949 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -1.479 1.753 -3.014 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.494 3.030 -4.253 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.019 2.171 -3.880 1.00 1.00 H new ATOM 215 N CYS A 16 -0.287 4.835 0.087 1.00 1.00 N ATOM 216 CA CYS A 16 -1.214 4.757 1.222 1.00 1.00 C ATOM 217 C CYS A 16 -0.827 5.742 2.324 1.00 1.00 C ATOM 218 O CYS A 16 -1.691 6.283 3.008 1.00 1.00 O ATOM 219 CB CYS A 16 -1.224 3.339 1.800 1.00 1.00 C ATOM 220 SG CYS A 16 -2.828 2.562 1.477 1.00 1.00 S ATOM 0 H CYS A 16 0.412 4.093 0.058 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.207 5.015 0.854 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -0.425 2.747 1.352 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.034 3.371 2.873 1.00 1.00 H new