USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 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 Single : A 12 ASN : amide:sc= -0.0169 K(o=-0.017,f=-2!) USER MOD Single : A 14 SER OG : rot 107:sc= 1.13 USER MOD Single : A 16 THR OG1 : rot -98:sc= -0.537 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.071 -1.367 2.551 1.00 0.00 N ATOM 77 CA PHE A 7 -5.059 -2.383 2.141 1.00 0.00 C ATOM 78 C PHE A 7 -4.096 -1.785 1.112 1.00 0.00 C ATOM 79 O PHE A 7 -2.904 -1.707 1.335 1.00 0.00 O ATOM 80 CB PHE A 7 -5.869 -3.521 1.521 1.00 0.00 C ATOM 81 CG PHE A 7 -6.313 -4.474 2.604 1.00 0.00 C ATOM 82 CD1 PHE A 7 -6.679 -3.981 3.862 1.00 0.00 C ATOM 83 CD2 PHE A 7 -6.357 -5.851 2.351 1.00 0.00 C ATOM 84 CE1 PHE A 7 -7.091 -4.865 4.868 1.00 0.00 C ATOM 85 CE2 PHE A 7 -6.769 -6.734 3.356 1.00 0.00 C ATOM 86 CZ PHE A 7 -7.135 -6.241 4.614 1.00 0.00 C ATOM 0 HA PHE A 7 -4.453 -2.725 2.980 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.737 -3.120 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.267 -4.049 0.782 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.644 -2.919 4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.073 -6.231 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.374 -4.485 5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.804 -7.796 3.161 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.452 -6.923 5.389 1.00 0.00 H new ATOM 96 N PHE A 8 -4.603 -1.363 -0.014 1.00 0.00 N ATOM 97 CA PHE A 8 -3.716 -0.771 -1.055 1.00 0.00 C ATOM 98 C PHE A 8 -2.749 0.232 -0.420 1.00 0.00 C ATOM 99 O PHE A 8 -1.547 0.124 -0.560 1.00 0.00 O ATOM 100 CB PHE A 8 -4.662 -0.063 -2.025 1.00 0.00 C ATOM 101 CG PHE A 8 -3.867 0.847 -2.932 1.00 0.00 C ATOM 102 CD1 PHE A 8 -3.078 0.303 -3.951 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.920 2.234 -2.752 1.00 0.00 C ATOM 104 CE1 PHE A 8 -2.342 1.146 -4.792 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.183 3.077 -3.591 1.00 0.00 C ATOM 106 CZ PHE A 8 -2.394 2.533 -4.612 1.00 0.00 C ATOM 0 H PHE A 8 -5.593 -1.403 -0.258 1.00 0.00 H new ATOM 0 HA PHE A 8 -3.107 -1.524 -1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.208 -0.797 -2.617 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.402 0.515 -1.471 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.037 -0.767 -4.089 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.530 2.654 -1.966 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -1.734 0.726 -5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.223 4.147 -3.451 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.826 3.184 -5.260 1.00 0.00 H new ATOM 116 N ARG A 9 -3.264 1.207 0.278 1.00 0.00 N ATOM 117 CA ARG A 9 -2.372 2.215 0.921 1.00 0.00 C ATOM 118 C ARG A 9 -1.316 1.514 1.780 1.00 0.00 C ATOM 119 O ARG A 9 -0.129 1.670 1.570 1.00 0.00 O ATOM 120 CB ARG A 9 -3.299 3.062 1.795 1.00 0.00 C ATOM 121 CG ARG A 9 -2.469 4.080 2.581 1.00 0.00 C ATOM 122 CD ARG A 9 -3.046 4.230 3.991 1.00 0.00 C ATOM 123 NE ARG A 9 -1.890 4.637 4.837 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.047 5.545 5.761 1.00 0.00 C ATOM 125 NH1 ARG A 9 -3.230 5.762 6.268 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.021 6.234 6.179 1.00 0.00 N ATOM 0 H ARG A 9 -4.262 1.350 0.431 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.836 2.820 0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.032 3.576 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.855 2.422 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.430 3.754 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.475 5.043 2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.837 4.979 4.016 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.482 3.294 4.341 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.976 4.206 4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.031 5.222 5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.353 6.472 6.990 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.096 6.063 5.784 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.143 6.944 6.901 1.00 0.00 H new ATOM 140 N LEU A 10 -1.738 0.744 2.746 1.00 0.00 N ATOM 141 CA LEU A 10 -0.758 0.035 3.617 1.00 0.00 C ATOM 142 C LEU A 10 0.270 -0.708 2.759 1.00 0.00 C ATOM 143 O LEU A 10 1.456 -0.661 3.014 1.00 0.00 O ATOM 144 CB LEU A 10 -1.593 -0.954 4.430 1.00 0.00 C ATOM 145 CG LEU A 10 -1.715 -0.455 5.871 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.146 1.012 5.869 1.00 0.00 C ATOM 147 CD2 LEU A 10 -2.760 -1.291 6.612 1.00 0.00 C ATOM 0 H LEU A 10 -2.719 0.575 2.970 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.202 0.720 4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.583 -1.062 3.986 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.127 -1.939 4.413 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.751 -0.549 6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.233 1.367 6.896 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.403 1.609 5.340 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.110 1.107 5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.848 -0.937 7.639 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.724 -1.196 6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.454 -2.337 6.614 1.00 0.00 H new ATOM 159 N PHE A 11 -0.177 -1.395 1.742 1.00 0.00 N ATOM 160 CA PHE A 11 0.776 -2.140 0.870 1.00 0.00 C ATOM 161 C PHE A 11 1.766 -1.170 0.218 1.00 0.00 C ATOM 162 O PHE A 11 2.965 -1.339 0.308 1.00 0.00 O ATOM 163 CB PHE A 11 -0.100 -2.808 -0.192 1.00 0.00 C ATOM 164 CG PHE A 11 0.472 -4.162 -0.536 1.00 0.00 C ATOM 165 CD1 PHE A 11 0.557 -5.156 0.446 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.917 -4.424 -1.837 1.00 0.00 C ATOM 167 CE1 PHE A 11 1.087 -6.412 0.127 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.447 -5.679 -2.157 1.00 0.00 C ATOM 169 CZ PHE A 11 1.532 -6.674 -1.175 1.00 0.00 C ATOM 0 H PHE A 11 -1.159 -1.472 1.478 1.00 0.00 H new ATOM 0 HA PHE A 11 1.366 -2.867 1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.120 -2.915 0.177 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.148 -2.184 -1.084 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.214 -4.954 1.450 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.851 -3.657 -2.594 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.153 -7.179 0.885 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.790 -5.880 -3.161 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.940 -7.643 -1.422 1.00 0.00 H new ATOM 179 N ASN A 12 1.272 -0.155 -0.437 1.00 0.00 N ATOM 180 CA ASN A 12 2.186 0.824 -1.092 1.00 0.00 C ATOM 181 C ASN A 12 3.175 1.389 -0.069 1.00 0.00 C ATOM 182 O ASN A 12 4.372 1.366 -0.273 1.00 0.00 O ATOM 183 CB ASN A 12 1.269 1.929 -1.621 1.00 0.00 C ATOM 184 CG ASN A 12 2.074 2.876 -2.513 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.222 2.617 -2.814 1.00 0.00 O ATOM 186 ND2 ASN A 12 1.515 3.971 -2.952 1.00 0.00 N ATOM 0 H ASN A 12 0.277 0.039 -0.547 1.00 0.00 H new ATOM 0 HA ASN A 12 2.777 0.370 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.445 1.493 -2.186 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.830 2.481 -0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.042 4.609 -3.548 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.551 4.188 -2.699 1.00 0.00 H new ATOM 193 N ARG A 13 2.684 1.896 1.027 1.00 0.00 N ATOM 194 CA ARG A 13 3.597 2.461 2.062 1.00 0.00 C ATOM 195 C ARG A 13 4.583 1.391 2.539 1.00 0.00 C ATOM 196 O ARG A 13 5.783 1.557 2.456 1.00 0.00 O ATOM 197 CB ARG A 13 2.680 2.895 3.206 1.00 0.00 C ATOM 198 CG ARG A 13 3.500 3.634 4.266 1.00 0.00 C ATOM 199 CD ARG A 13 4.109 2.622 5.238 1.00 0.00 C ATOM 200 NE ARG A 13 3.503 2.945 6.559 1.00 0.00 N ATOM 201 CZ ARG A 13 3.151 1.984 7.369 1.00 0.00 C ATOM 202 NH1 ARG A 13 2.381 1.021 6.943 1.00 0.00 N ATOM 203 NH2 ARG A 13 3.569 1.987 8.606 1.00 0.00 N ATOM 0 H ARG A 13 1.690 1.944 1.252 1.00 0.00 H new ATOM 0 HA ARG A 13 4.191 3.291 1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.889 3.542 2.827 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.195 2.024 3.648 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.289 4.217 3.790 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.866 4.337 4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.880 1.599 4.938 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.195 2.709 5.270 1.00 0.00 H new ATOM 0 HE ARG A 13 3.363 3.918 6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.054 1.019 5.977 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.106 0.270 7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.171 2.740 8.939 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.294 1.236 9.239 1.00 0.00 H new ATOM 217 N SER A 14 4.085 0.293 3.038 1.00 0.00 N ATOM 218 CA SER A 14 4.994 -0.786 3.520 1.00 0.00 C ATOM 219 C SER A 14 6.004 -1.152 2.429 1.00 0.00 C ATOM 220 O SER A 14 7.189 -1.257 2.677 1.00 0.00 O ATOM 221 CB SER A 14 4.077 -1.971 3.820 1.00 0.00 C ATOM 222 OG SER A 14 3.028 -1.547 4.680 1.00 0.00 O ATOM 0 H SER A 14 3.089 0.096 3.133 1.00 0.00 H new ATOM 0 HA SER A 14 5.568 -0.483 4.396 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.664 -2.370 2.893 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.644 -2.775 4.289 1.00 0.00 H new ATOM 0 HG SER A 14 2.192 -1.490 4.172 1.00 0.00 H new ATOM 228 N PHE A 15 5.544 -1.345 1.223 1.00 0.00 N ATOM 229 CA PHE A 15 6.479 -1.703 0.118 1.00 0.00 C ATOM 230 C PHE A 15 7.546 -0.617 -0.044 1.00 0.00 C ATOM 231 O PHE A 15 8.730 -0.884 0.012 1.00 0.00 O ATOM 232 CB PHE A 15 5.601 -1.784 -1.131 1.00 0.00 C ATOM 233 CG PHE A 15 6.461 -2.102 -2.332 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.338 -1.136 -2.840 1.00 0.00 C ATOM 235 CD2 PHE A 15 6.382 -3.362 -2.935 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.135 -1.431 -3.952 1.00 0.00 C ATOM 237 CE2 PHE A 15 7.180 -3.658 -4.047 1.00 0.00 C ATOM 238 CZ PHE A 15 8.056 -2.692 -4.556 1.00 0.00 C ATOM 0 H PHE A 15 4.563 -1.270 0.955 1.00 0.00 H new ATOM 0 HA PHE A 15 7.005 -2.638 0.308 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.838 -2.552 -1.003 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.079 -0.839 -1.284 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.399 -0.164 -2.374 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.705 -4.107 -2.543 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.811 -0.686 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 15 7.120 -4.631 -4.512 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.671 -2.919 -5.414 1.00 0.00 H new ATOM 248 N THR A 16 7.136 0.605 -0.245 1.00 0.00 N ATOM 249 CA THR A 16 8.127 1.707 -0.410 1.00 0.00 C ATOM 250 C THR A 16 9.112 1.714 0.763 1.00 0.00 C ATOM 251 O THR A 16 10.312 1.717 0.578 1.00 0.00 O ATOM 252 CB THR A 16 7.295 2.991 -0.420 1.00 0.00 C ATOM 253 OG1 THR A 16 6.115 2.793 0.345 1.00 0.00 O ATOM 254 CG2 THR A 16 6.919 3.346 -1.859 1.00 0.00 C ATOM 0 H THR A 16 6.158 0.889 -0.302 1.00 0.00 H new ATOM 0 HA THR A 16 8.718 1.597 -1.319 1.00 0.00 H new ATOM 0 HB THR A 16 7.877 3.805 0.012 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.369 2.580 -0.254 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.326 4.261 -1.865 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.825 3.497 -2.445 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.337 2.534 -2.294 1.00 0.00 H new ATOM 262 N GLN A 17 8.612 1.719 1.969 1.00 0.00 N ATOM 263 CA GLN A 17 9.519 1.726 3.152 1.00 0.00 C ATOM 264 C GLN A 17 10.373 0.455 3.174 1.00 0.00 C ATOM 265 O GLN A 17 11.580 0.509 3.293 1.00 0.00 O ATOM 266 CB GLN A 17 8.588 1.769 4.365 1.00 0.00 C ATOM 267 CG GLN A 17 8.962 2.956 5.254 1.00 0.00 C ATOM 268 CD GLN A 17 10.170 2.587 6.117 1.00 0.00 C ATOM 269 OE1 GLN A 17 11.266 3.057 5.884 1.00 0.00 O ATOM 270 NE2 GLN A 17 10.016 1.757 7.113 1.00 0.00 N ATOM 0 H GLN A 17 7.615 1.719 2.186 1.00 0.00 H new ATOM 0 HA GLN A 17 10.209 2.570 3.138 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.552 1.858 4.038 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.666 0.840 4.929 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.193 3.826 4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.119 3.229 5.888 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.097 1.362 7.310 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.815 1.504 7.694 1.00 0.00 H new