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 -49:sc= 0.465 USER MOD Single : A 9 ASN : amide:sc= 0.0413 K(o=0.041,f=-1.9) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.12 K(o=-1.1,f=-0.39) USER MOD ----------------------------------------------------------------- ATOM 21 N CYS A 3 -4.426 0.013 -1.934 1.00 1.00 N ATOM 22 CA CYS A 3 -4.387 0.869 -0.744 1.00 1.00 C ATOM 23 C CYS A 3 -5.126 0.192 0.407 1.00 1.00 C ATOM 24 O CYS A 3 -4.899 0.495 1.577 1.00 1.00 O ATOM 25 CB CYS A 3 -5.018 2.230 -1.038 1.00 1.00 C ATOM 26 SG CYS A 3 -3.819 3.538 -0.663 1.00 1.00 S ATOM 0 HA CYS A 3 -3.345 1.024 -0.462 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.320 2.286 -2.084 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.919 2.363 -0.439 1.00 1.00 H new ATOM 31 N SER A 4 -5.997 -0.744 0.052 1.00 1.00 N ATOM 32 CA SER A 4 -6.768 -1.497 1.038 1.00 1.00 C ATOM 33 C SER A 4 -6.252 -2.936 1.125 1.00 1.00 C ATOM 34 O SER A 4 -6.825 -3.775 1.827 1.00 1.00 O ATOM 35 CB SER A 4 -8.242 -1.505 0.641 1.00 1.00 C ATOM 36 OG SER A 4 -9.014 -2.014 1.722 1.00 1.00 O ATOM 0 H SER A 4 -6.189 -1.002 -0.916 1.00 1.00 H new ATOM 0 HA SER A 4 -6.656 -1.021 2.012 1.00 1.00 H new ATOM 0 HB2 SER A 4 -8.569 -0.496 0.388 1.00 1.00 H new ATOM 0 HB3 SER A 4 -8.389 -2.119 -0.247 1.00 1.00 H new ATOM 0 HG SER A 4 -8.616 -2.850 2.044 1.00 1.00 H new ATOM 42 N ASP A 5 -5.168 -3.206 0.402 1.00 1.00 N ATOM 43 CA ASP A 5 -4.560 -4.533 0.384 1.00 1.00 C ATOM 44 C ASP A 5 -3.157 -4.479 1.005 1.00 1.00 C ATOM 45 O ASP A 5 -2.254 -3.827 0.463 1.00 1.00 O ATOM 46 CB ASP A 5 -4.471 -5.032 -1.066 1.00 1.00 C ATOM 47 CG ASP A 5 -5.044 -6.434 -1.192 1.00 1.00 C ATOM 48 OD1 ASP A 5 -6.142 -6.654 -0.717 1.00 1.00 O ATOM 49 OD2 ASP A 5 -4.382 -7.269 -1.775 1.00 1.00 O ATOM 0 H ASP A 5 -4.691 -2.519 -0.182 1.00 1.00 H new ATOM 0 HA ASP A 5 -5.175 -5.219 0.967 1.00 1.00 H new ATOM 0 HB2 ASP A 5 -5.014 -4.352 -1.723 1.00 1.00 H new ATOM 0 HB3 ASP A 5 -3.431 -5.029 -1.393 1.00 1.00 H new ATOM 54 N PRO A 6 -2.950 -5.134 2.124 1.00 1.00 N ATOM 55 CA PRO A 6 -1.628 -5.135 2.811 1.00 1.00 C ATOM 56 C PRO A 6 -0.476 -5.383 1.836 1.00 1.00 C ATOM 57 O PRO A 6 0.518 -4.655 1.838 1.00 1.00 O ATOM 58 CB PRO A 6 -1.734 -6.264 3.852 1.00 1.00 C ATOM 59 CG PRO A 6 -3.079 -6.902 3.667 1.00 1.00 C ATOM 60 CD PRO A 6 -3.936 -5.942 2.847 1.00 1.00 C ATOM 0 HA PRO A 6 -1.409 -4.169 3.267 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -0.937 -6.995 3.712 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -1.630 -5.869 4.862 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -2.981 -7.860 3.156 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.544 -7.101 4.632 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -4.595 -6.477 2.163 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.570 -5.326 3.484 1.00 1.00 H new ATOM 68 N ARG A 7 -0.622 -6.406 1.002 1.00 1.00 N ATOM 69 CA ARG A 7 0.408 -6.740 0.020 1.00 1.00 C ATOM 70 C ARG A 7 0.827 -5.507 -0.781 1.00 1.00 C ATOM 71 O ARG A 7 1.997 -5.356 -1.130 1.00 1.00 O ATOM 72 CB ARG A 7 -0.103 -7.832 -0.928 1.00 1.00 C ATOM 73 CG ARG A 7 1.073 -8.694 -1.393 1.00 1.00 C ATOM 74 CD ARG A 7 0.943 -8.981 -2.887 1.00 1.00 C ATOM 75 NE ARG A 7 2.090 -9.769 -3.335 1.00 1.00 N ATOM 76 CZ ARG A 7 3.286 -9.236 -3.473 1.00 1.00 C ATOM 77 NH1 ARG A 7 3.468 -7.981 -3.256 1.00 1.00 N ATOM 78 NH2 ARG A 7 4.274 -9.976 -3.830 1.00 1.00 N ATOM 0 H ARG A 7 -1.439 -7.017 0.984 1.00 1.00 H new ATOM 0 HA ARG A 7 1.281 -7.109 0.558 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.844 -8.451 -0.422 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -0.599 -7.380 -1.787 1.00 1.00 H new ATOM 0 HG2 ARG A 7 2.014 -8.181 -1.192 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.094 -9.629 -0.834 1.00 1.00 H new ATOM 0 HD2 ARG A 7 0.018 -9.522 -3.085 1.00 1.00 H new ATOM 0 HD3 ARG A 7 0.891 -8.046 -3.444 1.00 1.00 H new ATOM 0 HE ARG A 7 1.960 -10.758 -3.546 1.00 1.00 H new ATOM 0 HH11 ARG A 7 2.683 -7.393 -2.975 1.00 1.00 H new ATOM 0 HH12 ARG A 7 4.397 -7.574 -3.365 1.00 1.00 H new ATOM 0 HH21 ARG A 7 4.129 -10.970 -4.005 1.00 1.00 H new ATOM 0 HH22 ARG A 7 5.203 -9.569 -3.939 1.00 1.00 H new ATOM 103 N ASN A 9 -0.342 -2.004 0.118 1.00 1.00 N ATOM 104 CA ASN A 9 -0.109 -0.968 1.123 1.00 1.00 C ATOM 105 C ASN A 9 1.312 -1.060 1.693 1.00 1.00 C ATOM 106 O ASN A 9 1.941 -0.039 1.974 1.00 1.00 O ATOM 107 CB ASN A 9 -1.136 -1.112 2.250 1.00 1.00 C ATOM 108 CG ASN A 9 -1.489 0.255 2.818 1.00 1.00 C ATOM 109 OD1 ASN A 9 -0.635 0.934 3.375 1.00 1.00 O ATOM 110 ND2 ASN A 9 -2.700 0.707 2.703 1.00 1.00 N ATOM 0 HA ASN A 9 -0.218 0.007 0.648 1.00 1.00 H new ATOM 0 HB2 ASN A 9 -2.035 -1.600 1.873 1.00 1.00 H new ATOM 0 HB3 ASN A 9 -0.735 -1.749 3.038 1.00 1.00 H new ATOM 0 HD21 ASN A 9 -2.939 1.626 3.076 1.00 1.00 H new ATOM 0 HD22 ASN A 9 -3.413 0.143 2.240 1.00 1.00 H new ATOM 117 N TYR A 10 1.807 -2.286 1.856 1.00 1.00 N ATOM 118 CA TYR A 10 3.154 -2.497 2.391 1.00 1.00 C ATOM 119 C TYR A 10 4.216 -2.314 1.299 1.00 1.00 C ATOM 120 O TYR A 10 5.273 -1.730 1.542 1.00 1.00 O ATOM 121 CB TYR A 10 3.267 -3.904 2.989 1.00 1.00 C ATOM 122 CG TYR A 10 2.713 -3.900 4.395 1.00 1.00 C ATOM 123 CD1 TYR A 10 1.352 -3.659 4.609 1.00 1.00 C ATOM 124 CD2 TYR A 10 3.561 -4.129 5.484 1.00 1.00 C ATOM 125 CE1 TYR A 10 0.838 -3.645 5.913 1.00 1.00 C ATOM 126 CE2 TYR A 10 3.048 -4.117 6.788 1.00 1.00 C ATOM 127 CZ TYR A 10 1.688 -3.875 7.001 1.00 1.00 C ATOM 128 OH TYR A 10 1.184 -3.863 8.283 1.00 1.00 O ATOM 0 H TYR A 10 1.302 -3.142 1.628 1.00 1.00 H new ATOM 0 HA TYR A 10 3.328 -1.755 3.170 1.00 1.00 H new ATOM 0 HB2 TYR A 10 2.720 -4.618 2.373 1.00 1.00 H new ATOM 0 HB3 TYR A 10 4.309 -4.224 2.998 1.00 1.00 H new ATOM 0 HD1 TYR A 10 0.697 -3.484 3.769 1.00 1.00 H new ATOM 0 HD2 TYR A 10 4.612 -4.315 5.319 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -0.213 -3.457 6.078 1.00 1.00 H new ATOM 0 HE2 TYR A 10 3.703 -4.295 7.628 1.00 1.00 H new ATOM 0 HH TYR A 10 1.907 -4.041 8.920 1.00 1.00 H new ATOM 138 N ASP A 11 3.930 -2.815 0.101 1.00 1.00 N ATOM 139 CA ASP A 11 4.870 -2.696 -1.013 1.00 1.00 C ATOM 140 C ASP A 11 4.940 -1.248 -1.503 1.00 1.00 C ATOM 141 O ASP A 11 5.960 -0.811 -2.037 1.00 1.00 O ATOM 142 CB ASP A 11 4.434 -3.609 -2.174 1.00 1.00 C ATOM 143 CG ASP A 11 5.424 -4.747 -2.397 1.00 1.00 C ATOM 144 OD1 ASP A 11 6.583 -4.590 -2.058 1.00 1.00 O ATOM 145 OD2 ASP A 11 5.009 -5.765 -2.919 1.00 1.00 O ATOM 0 H ASP A 11 3.063 -3.303 -0.124 1.00 1.00 H new ATOM 0 HA ASP A 11 5.856 -3.001 -0.663 1.00 1.00 H new ATOM 0 HB2 ASP A 11 3.447 -4.021 -1.963 1.00 1.00 H new ATOM 0 HB3 ASP A 11 4.345 -3.020 -3.087 1.00 1.00 H new ATOM 150 N HIS A 12 3.845 -0.514 -1.329 1.00 1.00 N ATOM 151 CA HIS A 12 3.784 0.880 -1.769 1.00 1.00 C ATOM 152 C HIS A 12 3.458 1.831 -0.608 1.00 1.00 C ATOM 153 O HIS A 12 2.404 2.469 -0.594 1.00 1.00 O ATOM 154 CB HIS A 12 2.716 1.013 -2.859 1.00 1.00 C ATOM 155 CG HIS A 12 2.985 0.009 -3.940 1.00 1.00 C ATOM 156 ND1 HIS A 12 3.661 0.333 -5.104 1.00 1.00 N ATOM 157 CD2 HIS A 12 2.682 -1.322 -4.040 1.00 1.00 C ATOM 158 CE1 HIS A 12 3.740 -0.783 -5.851 1.00 1.00 C ATOM 159 NE2 HIS A 12 3.158 -1.822 -5.246 1.00 1.00 N ATOM 0 H HIS A 12 2.991 -0.857 -0.889 1.00 1.00 H new ATOM 0 HA HIS A 12 4.763 1.158 -2.158 1.00 1.00 H new ATOM 0 HB2 HIS A 12 1.725 0.852 -2.435 1.00 1.00 H new ATOM 0 HB3 HIS A 12 2.725 2.021 -3.273 1.00 1.00 H new ATOM 0 HD2 HIS A 12 2.153 -1.897 -3.294 1.00 1.00 H new ATOM 0 HE1 HIS A 12 4.215 -0.833 -6.820 1.00 1.00 H new ATOM 0 HE2 HIS A 12 3.080 -2.777 -5.594 1.00 1.00 H new ATOM 167 N PRO A 13 4.341 1.962 0.351 1.00 1.00 N ATOM 168 CA PRO A 13 4.130 2.881 1.513 1.00 1.00 C ATOM 169 C PRO A 13 4.142 4.347 1.070 1.00 1.00 C ATOM 170 O PRO A 13 3.964 5.260 1.878 1.00 1.00 O ATOM 171 CB PRO A 13 5.309 2.584 2.454 1.00 1.00 C ATOM 172 CG PRO A 13 5.975 1.355 1.924 1.00 1.00 C ATOM 173 CD PRO A 13 5.626 1.260 0.441 1.00 1.00 C ATOM 0 HA PRO A 13 3.164 2.723 1.992 1.00 1.00 H new ATOM 0 HB2 PRO A 13 6.005 3.422 2.480 1.00 1.00 H new ATOM 0 HB3 PRO A 13 4.961 2.427 3.475 1.00 1.00 H new ATOM 0 HG2 PRO A 13 7.055 1.412 2.063 1.00 1.00 H new ATOM 0 HG3 PRO A 13 5.631 0.469 2.458 1.00 1.00 H new ATOM 0 HD2 PRO A 13 6.386 1.731 -0.182 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.542 0.224 0.113 1.00 1.00 H new ATOM 181 N GLU A 14 4.375 4.549 -0.221 1.00 1.00 N ATOM 182 CA GLU A 14 4.438 5.887 -0.801 1.00 1.00 C ATOM 183 C GLU A 14 3.071 6.360 -1.316 1.00 1.00 C ATOM 184 O GLU A 14 2.907 7.532 -1.658 1.00 1.00 O ATOM 185 CB GLU A 14 5.447 5.876 -1.953 1.00 1.00 C ATOM 186 CG GLU A 14 5.070 4.768 -2.949 1.00 1.00 C ATOM 187 CD GLU A 14 5.815 4.954 -4.260 1.00 1.00 C ATOM 188 OE1 GLU A 14 7.016 4.764 -4.271 1.00 1.00 O ATOM 189 OE2 GLU A 14 5.173 5.279 -5.237 1.00 1.00 O ATOM 0 H GLU A 14 4.525 3.796 -0.893 1.00 1.00 H new ATOM 0 HA GLU A 14 4.748 6.583 -0.021 1.00 1.00 H new ATOM 0 HB2 GLU A 14 5.454 6.844 -2.454 1.00 1.00 H new ATOM 0 HB3 GLU A 14 6.453 5.708 -1.569 1.00 1.00 H new ATOM 0 HG2 GLU A 14 5.308 3.793 -2.524 1.00 1.00 H new ATOM 0 HG3 GLU A 14 3.995 4.784 -3.129 1.00 1.00 H new ATOM 196 N ILE A 15 2.097 5.453 -1.388 1.00 1.00 N ATOM 197 CA ILE A 15 0.762 5.819 -1.882 1.00 1.00 C ATOM 198 C ILE A 15 -0.256 5.922 -0.741 1.00 1.00 C ATOM 199 O ILE A 15 -0.993 6.902 -0.642 1.00 1.00 O ATOM 200 CB ILE A 15 0.287 4.799 -2.932 1.00 1.00 C ATOM 201 CG1 ILE A 15 -0.159 3.500 -2.252 1.00 1.00 C ATOM 202 CG2 ILE A 15 1.431 4.489 -3.900 1.00 1.00 C ATOM 203 CD1 ILE A 15 -0.416 2.426 -3.312 1.00 1.00 C ATOM 0 H ILE A 15 2.200 4.475 -1.117 1.00 1.00 H new ATOM 0 HA ILE A 15 0.837 6.803 -2.346 1.00 1.00 H new ATOM 0 HB ILE A 15 -0.556 5.226 -3.476 1.00 1.00 H new ATOM 0 HG12 ILE A 15 0.608 3.161 -1.555 1.00 1.00 H new ATOM 0 HG13 ILE A 15 -1.064 3.675 -1.670 1.00 1.00 H new ATOM 0 HG21 ILE A 15 1.093 3.767 -4.643 1.00 1.00 H new ATOM 0 HG22 ILE A 15 1.742 5.406 -4.401 1.00 1.00 H new ATOM 0 HG23 ILE A 15 2.273 4.074 -3.347 1.00 1.00 H new ATOM 0 HD11 ILE A 15 -0.733 1.503 -2.826 1.00 1.00 H new ATOM 0 HD12 ILE A 15 -1.198 2.765 -3.992 1.00 1.00 H new ATOM 0 HD13 ILE A 15 0.500 2.244 -3.875 1.00 1.00 H new ATOM 215 N CYS A 16 -0.294 4.906 0.118 1.00 1.00 N ATOM 216 CA CYS A 16 -1.232 4.902 1.245 1.00 1.00 C ATOM 217 C CYS A 16 -0.578 5.476 2.498 1.00 1.00 C ATOM 218 O CYS A 16 -1.020 6.492 3.024 1.00 1.00 O ATOM 219 CB CYS A 16 -1.720 3.475 1.522 1.00 1.00 C ATOM 220 SG CYS A 16 -3.522 3.401 1.332 1.00 1.00 S ATOM 0 H CYS A 16 0.305 4.083 0.060 1.00 1.00 H new ATOM 0 HA CYS A 16 -2.084 5.528 0.980 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.243 2.777 0.834 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.438 3.173 2.530 1.00 1.00 H new