USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 99 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 Set 1.1: A 14 ASN : amide:sc= 1.81 K(o=2.6,f=0.89) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.779 K(o=2.6,f=0.89) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.345 K(o=-0.34,f=-3.5!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 11 ASN : amide:sc= -4.06 K(o=-4.1,f=-8.9!) USER MOD Single : A 12 MET CE :methyl 176:sc= 0 (180deg=-0.0202) USER MOD Single : A 13 SER OG : rot -39:sc= 0.414 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.570 1.506 0.773 1.00 0.00 N ATOM 55 CA CYS A 4 -3.691 1.595 -0.382 1.00 0.00 C ATOM 56 C CYS A 4 -2.801 0.339 -0.471 1.00 0.00 C ATOM 57 O CYS A 4 -2.534 -0.122 -1.575 1.00 0.00 O ATOM 58 CB CYS A 4 -2.987 2.965 -0.382 1.00 0.00 C ATOM 59 SG CYS A 4 -1.428 3.039 0.481 1.00 0.00 S ATOM 0 HA CYS A 4 -4.240 1.578 -1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.823 3.267 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.661 3.698 0.061 1.00 0.00 H new ATOM 64 N CYS A 5 -2.424 -0.298 0.648 1.00 0.00 N ATOM 65 CA CYS A 5 -1.848 -1.656 0.702 1.00 0.00 C ATOM 66 C CYS A 5 -2.598 -2.612 -0.230 1.00 0.00 C ATOM 67 O CYS A 5 -1.991 -3.432 -0.913 1.00 0.00 O ATOM 68 CB CYS A 5 -1.916 -2.194 2.135 1.00 0.00 C ATOM 69 SG CYS A 5 -1.289 -3.885 2.291 1.00 0.00 S ATOM 0 H CYS A 5 -2.513 0.128 1.570 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.810 -1.594 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.342 -1.539 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.950 -2.163 2.479 1.00 0.00 H new ATOM 74 N TYR A 6 -3.923 -2.467 -0.294 1.00 0.00 N ATOM 75 CA TYR A 6 -4.794 -3.363 -1.049 1.00 0.00 C ATOM 76 C TYR A 6 -4.937 -2.900 -2.504 1.00 0.00 C ATOM 77 O TYR A 6 -5.780 -3.402 -3.248 1.00 0.00 O ATOM 78 CB TYR A 6 -6.183 -3.353 -0.400 1.00 0.00 C ATOM 79 CG TYR A 6 -6.240 -3.569 1.103 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.467 -4.569 1.725 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.150 -2.818 1.869 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.684 -4.883 3.079 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.339 -3.112 3.228 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.698 -4.221 3.793 1.00 0.00 C ATOM 85 OH TYR A 6 -7.070 -4.658 5.035 1.00 0.00 O ATOM 0 H TYR A 6 -4.424 -1.717 0.182 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.358 -4.362 -1.040 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.655 -2.396 -0.624 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.786 -4.125 -0.877 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.709 -5.094 1.163 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.705 -2.013 1.410 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.075 -5.629 3.568 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.976 -2.486 3.835 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.783 -4.084 5.384 1.00 0.00 H new ATOM 95 N HIS A 7 -4.164 -1.895 -2.911 1.00 0.00 N ATOM 96 CA HIS A 7 -4.140 -1.305 -4.237 1.00 0.00 C ATOM 97 C HIS A 7 -2.660 -1.179 -4.609 1.00 0.00 C ATOM 98 O HIS A 7 -2.097 -0.094 -4.459 1.00 0.00 O ATOM 99 CB HIS A 7 -4.838 0.060 -4.187 1.00 0.00 C ATOM 100 CG HIS A 7 -6.243 0.021 -3.625 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.060 -1.099 -3.688 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.911 0.971 -2.896 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.187 -0.794 -3.026 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.140 0.454 -2.534 1.00 0.00 N ATOM 0 H HIS A 7 -3.499 -1.447 -2.281 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.664 -1.904 -4.982 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.237 0.741 -3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.874 0.474 -5.195 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.845 -1.983 -4.149 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.540 1.954 -2.647 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.024 -1.466 -2.905 1.00 0.00 H new ATOM 113 N PRO A 8 -2.033 -2.290 -5.036 1.00 0.00 N ATOM 114 CA PRO A 8 -0.594 -2.511 -5.066 1.00 0.00 C ATOM 115 C PRO A 8 0.248 -1.269 -5.318 1.00 0.00 C ATOM 116 O PRO A 8 1.119 -0.944 -4.513 1.00 0.00 O ATOM 117 CB PRO A 8 -0.380 -3.614 -6.096 1.00 0.00 C ATOM 118 CG PRO A 8 -1.611 -4.490 -5.870 1.00 0.00 C ATOM 119 CD PRO A 8 -2.709 -3.491 -5.503 1.00 0.00 C ATOM 0 HA PRO A 8 -0.240 -2.805 -4.078 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.337 -3.223 -7.112 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.548 -4.160 -5.925 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.869 -5.056 -6.765 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.446 -5.214 -5.072 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.339 -3.272 -6.365 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.360 -3.896 -4.728 1.00 0.00 H new ATOM 127 N THR A 9 -0.059 -0.563 -6.404 1.00 0.00 N ATOM 128 CA THR A 9 0.477 0.726 -6.795 1.00 0.00 C ATOM 129 C THR A 9 0.884 1.596 -5.602 1.00 0.00 C ATOM 130 O THR A 9 2.024 2.060 -5.544 1.00 0.00 O ATOM 131 CB THR A 9 -0.596 1.417 -7.644 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.154 0.461 -8.528 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.008 2.590 -8.427 1.00 0.00 C ATOM 0 H THR A 9 -0.740 -0.909 -7.080 1.00 0.00 H new ATOM 0 HA THR A 9 1.397 0.578 -7.361 1.00 0.00 H new ATOM 0 HB THR A 9 -1.371 1.818 -6.991 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.844 0.887 -9.078 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.792 3.061 -9.020 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.409 3.319 -7.732 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.779 2.228 -9.088 1.00 0.00 H new ATOM 141 N CYS A 10 -0.035 1.799 -4.645 1.00 0.00 N ATOM 142 CA CYS A 10 0.248 2.577 -3.447 1.00 0.00 C ATOM 143 C CYS A 10 1.571 2.159 -2.834 1.00 0.00 C ATOM 144 O CYS A 10 2.429 2.964 -2.494 1.00 0.00 O ATOM 145 CB CYS A 10 -0.763 2.410 -2.361 1.00 0.00 C ATOM 146 SG CYS A 10 -0.337 3.648 -1.079 1.00 0.00 S ATOM 0 H CYS A 10 -0.984 1.429 -4.686 1.00 0.00 H new ATOM 0 HA CYS A 10 0.247 3.611 -3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.772 2.572 -2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.734 1.400 -1.953 1.00 0.00 H new ATOM 151 N ASN A 11 1.596 0.868 -2.532 1.00 0.00 N ATOM 152 CA ASN A 11 2.430 0.265 -1.544 1.00 0.00 C ATOM 153 C ASN A 11 3.734 -0.234 -2.126 1.00 0.00 C ATOM 154 O ASN A 11 4.777 -0.133 -1.491 1.00 0.00 O ATOM 155 CB ASN A 11 1.579 -0.716 -0.738 1.00 0.00 C ATOM 156 CG ASN A 11 1.566 -0.217 0.696 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.555 -0.350 1.405 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.455 0.382 1.106 1.00 0.00 N ATOM 0 H ASN A 11 0.997 0.191 -3.004 1.00 0.00 H new ATOM 0 HA ASN A 11 2.799 0.990 -0.818 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.566 -0.767 -1.138 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.994 -1.722 -0.793 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.398 0.758 2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.342 0.467 0.475 1.00 0.00 H new ATOM 165 N MET A 12 3.693 -0.569 -3.409 1.00 0.00 N ATOM 166 CA MET A 12 4.865 -0.506 -4.265 1.00 0.00 C ATOM 167 C MET A 12 5.520 0.869 -4.153 1.00 0.00 C ATOM 168 O MET A 12 6.723 0.977 -3.935 1.00 0.00 O ATOM 169 CB MET A 12 4.463 -0.837 -5.703 1.00 0.00 C ATOM 170 CG MET A 12 3.956 -2.278 -5.757 1.00 0.00 C ATOM 171 SD MET A 12 3.528 -2.854 -7.420 1.00 0.00 S ATOM 172 CE MET A 12 3.455 -4.637 -7.110 1.00 0.00 C ATOM 0 H MET A 12 2.848 -0.891 -3.882 1.00 0.00 H new ATOM 0 HA MET A 12 5.602 -1.243 -3.946 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.687 -0.152 -6.045 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.315 -0.712 -6.371 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.720 -2.936 -5.343 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.078 -2.366 -5.117 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.132 -5.151 -8.015 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.443 -4.997 -6.821 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.746 -4.838 -6.306 1.00 0.00 H new ATOM 182 N SER A 13 4.709 1.922 -4.252 1.00 0.00 N ATOM 183 CA SER A 13 5.181 3.292 -4.089 1.00 0.00 C ATOM 184 C SER A 13 5.483 3.660 -2.625 1.00 0.00 C ATOM 185 O SER A 13 5.972 4.764 -2.389 1.00 0.00 O ATOM 186 CB SER A 13 4.180 4.281 -4.709 1.00 0.00 C ATOM 187 OG SER A 13 4.795 5.547 -4.844 1.00 0.00 O ATOM 0 H SER A 13 3.711 1.847 -4.447 1.00 0.00 H new ATOM 0 HA SER A 13 6.130 3.362 -4.621 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.850 3.919 -5.683 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.293 4.360 -4.080 1.00 0.00 H new ATOM 0 HG SER A 13 5.360 5.721 -4.063 1.00 0.00 H new ATOM 193 N ASN A 14 5.165 2.801 -1.647 1.00 0.00 N ATOM 194 CA ASN A 14 5.299 3.083 -0.219 1.00 0.00 C ATOM 195 C ASN A 14 5.572 1.795 0.556 1.00 0.00 C ATOM 196 O ASN A 14 4.738 1.381 1.360 1.00 0.00 O ATOM 197 CB ASN A 14 4.020 3.723 0.340 1.00 0.00 C ATOM 198 CG ASN A 14 3.828 5.162 -0.104 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.316 6.074 0.558 1.00 0.00 O ATOM 200 ND2 ASN A 14 3.104 5.367 -1.198 1.00 0.00 N ATOM 0 H ASN A 14 4.798 1.868 -1.836 1.00 0.00 H new ATOM 0 HA ASN A 14 6.133 3.775 -0.101 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.159 3.134 0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.049 3.686 1.429 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.931 6.318 -1.524 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.721 4.574 -1.712 1.00 0.00 H new ATOM 207 N PRO A 15 6.744 1.169 0.401 1.00 0.00 N ATOM 208 CA PRO A 15 7.031 -0.076 1.094 1.00 0.00 C ATOM 209 C PRO A 15 6.891 0.073 2.612 1.00 0.00 C ATOM 210 O PRO A 15 6.567 -0.888 3.307 1.00 0.00 O ATOM 211 CB PRO A 15 8.445 -0.475 0.667 1.00 0.00 C ATOM 212 CG PRO A 15 9.066 0.825 0.150 1.00 0.00 C ATOM 213 CD PRO A 15 7.874 1.612 -0.392 1.00 0.00 C ATOM 0 HA PRO A 15 6.316 -0.855 0.829 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.013 -0.882 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.425 -1.242 -0.108 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.575 1.369 0.946 1.00 0.00 H new ATOM 0 HG3 PRO A 15 9.805 0.633 -0.628 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.031 2.686 -0.291 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.716 1.411 -1.452 1.00 0.00 H new ATOM 221 N GLN A 16 7.080 1.297 3.112 1.00 0.00 N ATOM 222 CA GLN A 16 6.887 1.672 4.497 1.00 0.00 C ATOM 223 C GLN A 16 5.583 1.169 5.134 1.00 0.00 C ATOM 224 O GLN A 16 5.566 0.939 6.341 1.00 0.00 O ATOM 225 CB GLN A 16 7.065 3.192 4.636 1.00 0.00 C ATOM 226 CG GLN A 16 6.040 4.012 3.836 1.00 0.00 C ATOM 227 CD GLN A 16 6.315 5.514 3.915 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.984 5.979 4.830 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.816 6.300 2.963 1.00 0.00 N ATOM 0 H GLN A 16 7.384 2.079 2.531 1.00 0.00 H new ATOM 0 HA GLN A 16 7.654 1.157 5.075 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.990 3.462 5.689 1.00 0.00 H new ATOM 0 HB3 GLN A 16 8.069 3.462 4.308 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.058 3.695 2.793 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.038 3.807 4.214 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.261 5.897 2.208 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.989 7.305 2.989 1.00 0.00 H new ATOM 238 N ILE A 17 4.501 0.990 4.365 1.00 0.00 N ATOM 239 CA ILE A 17 3.237 0.521 4.951 1.00 0.00 C ATOM 240 C ILE A 17 3.180 -0.996 4.944 1.00 0.00 C ATOM 241 O ILE A 17 2.956 -1.666 5.957 1.00 0.00 O ATOM 242 CB ILE A 17 1.972 1.126 4.296 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.276 2.376 3.475 1.00 0.00 C ATOM 244 CG2 ILE A 17 0.897 1.390 5.359 1.00 0.00 C ATOM 245 CD1 ILE A 17 1.052 3.206 3.106 1.00 0.00 C ATOM 0 H ILE A 17 4.473 1.158 3.359 1.00 0.00 H new ATOM 0 HA ILE A 17 3.231 0.881 5.980 1.00 0.00 H new ATOM 0 HB ILE A 17 1.585 0.392 3.589 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.969 3.004 4.036 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.786 2.078 2.559 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.013 1.815 4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.631 0.453 5.848 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.283 2.089 6.101 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.363 4.074 2.524 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.366 2.599 2.515 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.551 3.539 4.015 1.00 0.00 H new ATOM 257 N CYS A 18 3.293 -1.486 3.727 1.00 0.00 N ATOM 258 CA CYS A 18 2.850 -2.793 3.273 1.00 0.00 C ATOM 259 C CYS A 18 3.790 -3.352 2.197 1.00 0.00 C ATOM 260 O CYS A 18 3.397 -4.203 1.405 1.00 0.00 O ATOM 261 CB CYS A 18 1.398 -2.666 2.766 1.00 0.00 C ATOM 262 SG CYS A 18 0.213 -3.708 3.638 1.00 0.00 S ATOM 0 H CYS A 18 3.726 -0.947 2.977 1.00 0.00 H new ATOM 0 HA CYS A 18 2.877 -3.504 4.099 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.084 -1.626 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.373 -2.917 1.705 1.00 0.00 H new