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 X(o=0,f=-0.22) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 89:sc=0.000699 USER MOD Single : A 17 GLN : amide:sc= -0.451 K(o=-0.45,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 76 N PHE A 7 -6.154 -1.099 2.167 1.00 0.00 N ATOM 77 CA PHE A 7 -5.285 -2.245 1.774 1.00 0.00 C ATOM 78 C PHE A 7 -4.181 -1.770 0.826 1.00 0.00 C ATOM 79 O PHE A 7 -3.006 -1.904 1.109 1.00 0.00 O ATOM 80 CB PHE A 7 -6.219 -3.223 1.061 1.00 0.00 C ATOM 81 CG PHE A 7 -5.591 -4.596 1.040 1.00 0.00 C ATOM 82 CD1 PHE A 7 -5.507 -5.345 2.220 1.00 0.00 C ATOM 83 CD2 PHE A 7 -5.092 -5.120 -0.159 1.00 0.00 C ATOM 84 CE1 PHE A 7 -4.924 -6.618 2.200 1.00 0.00 C ATOM 85 CE2 PHE A 7 -4.508 -6.392 -0.178 1.00 0.00 C ATOM 86 CZ PHE A 7 -4.425 -7.141 1.002 1.00 0.00 C ATOM 0 HA PHE A 7 -4.792 -2.703 2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.182 -3.260 1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.410 -2.883 0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.892 -4.941 3.145 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -5.158 -4.543 -1.069 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.859 -7.196 3.110 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.122 -6.795 -1.102 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.976 -8.123 0.988 1.00 0.00 H new ATOM 96 N PHE A 8 -4.547 -1.216 -0.297 1.00 0.00 N ATOM 97 CA PHE A 8 -3.517 -0.733 -1.261 1.00 0.00 C ATOM 98 C PHE A 8 -2.572 0.256 -0.574 1.00 0.00 C ATOM 99 O PHE A 8 -1.368 0.170 -0.701 1.00 0.00 O ATOM 100 CB PHE A 8 -4.308 -0.037 -2.370 1.00 0.00 C ATOM 101 CG PHE A 8 -3.475 0.012 -3.628 1.00 0.00 C ATOM 102 CD1 PHE A 8 -2.283 0.747 -3.649 1.00 0.00 C ATOM 103 CD2 PHE A 8 -3.893 -0.676 -4.773 1.00 0.00 C ATOM 104 CE1 PHE A 8 -1.510 0.794 -4.816 1.00 0.00 C ATOM 105 CE2 PHE A 8 -3.120 -0.631 -5.939 1.00 0.00 C ATOM 106 CZ PHE A 8 -1.928 0.105 -5.961 1.00 0.00 C ATOM 0 H PHE A 8 -5.514 -1.077 -0.589 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.900 -1.544 -1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.239 -0.572 -2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.578 0.973 -2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.960 1.277 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.813 -1.242 -4.757 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -0.591 1.362 -4.833 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.442 -1.164 -6.822 1.00 0.00 H new ATOM 0 HZ PHE A 8 -1.332 0.141 -6.861 1.00 0.00 H new ATOM 116 N ARG A 9 -3.111 1.197 0.153 1.00 0.00 N ATOM 117 CA ARG A 9 -2.242 2.192 0.847 1.00 0.00 C ATOM 118 C ARG A 9 -1.237 1.474 1.754 1.00 0.00 C ATOM 119 O ARG A 9 -0.046 1.704 1.680 1.00 0.00 O ATOM 120 CB ARG A 9 -3.202 3.042 1.680 1.00 0.00 C ATOM 121 CG ARG A 9 -2.689 4.482 1.737 1.00 0.00 C ATOM 122 CD ARG A 9 -3.154 5.139 3.039 1.00 0.00 C ATOM 123 NE ARG A 9 -2.621 6.528 2.980 1.00 0.00 N ATOM 124 CZ ARG A 9 -2.882 7.284 1.949 1.00 0.00 C ATOM 125 NH1 ARG A 9 -4.024 7.171 1.329 1.00 0.00 N ATOM 126 NH2 ARG A 9 -1.999 8.153 1.537 1.00 0.00 N ATOM 0 H ARG A 9 -4.113 1.320 0.297 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.664 2.796 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.200 3.017 1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -3.285 2.634 2.687 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.601 4.494 1.680 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.059 5.045 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.241 5.136 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.771 4.606 3.909 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.052 6.889 3.746 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.714 6.491 1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.227 7.762 0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.105 8.241 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.203 8.744 0.731 1.00 0.00 H new ATOM 140 N LEU A 10 -1.708 0.608 2.609 1.00 0.00 N ATOM 141 CA LEU A 10 -0.779 -0.123 3.518 1.00 0.00 C ATOM 142 C LEU A 10 0.246 -0.915 2.702 1.00 0.00 C ATOM 143 O LEU A 10 1.433 -0.856 2.954 1.00 0.00 O ATOM 144 CB LEU A 10 -1.674 -1.068 4.321 1.00 0.00 C ATOM 145 CG LEU A 10 -1.290 -1.002 5.800 1.00 0.00 C ATOM 146 CD1 LEU A 10 -2.465 -1.480 6.655 1.00 0.00 C ATOM 147 CD2 LEU A 10 -0.079 -1.903 6.052 1.00 0.00 C ATOM 0 H LEU A 10 -2.695 0.375 2.718 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.216 0.551 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.720 -0.791 4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.567 -2.088 3.952 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.042 0.026 6.065 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.191 -1.433 7.709 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.329 -0.840 6.476 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.713 -2.508 6.390 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.196 -1.857 7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.328 -2.930 5.787 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.759 -1.564 5.443 1.00 0.00 H new ATOM 159 N PHE A 11 -0.203 -1.657 1.727 1.00 0.00 N ATOM 160 CA PHE A 11 0.746 -2.451 0.896 1.00 0.00 C ATOM 161 C PHE A 11 1.811 -1.536 0.287 1.00 0.00 C ATOM 162 O PHE A 11 2.991 -1.817 0.341 1.00 0.00 O ATOM 163 CB PHE A 11 -0.115 -3.077 -0.201 1.00 0.00 C ATOM 164 CG PHE A 11 0.765 -3.853 -1.151 1.00 0.00 C ATOM 165 CD1 PHE A 11 1.603 -4.862 -0.664 1.00 0.00 C ATOM 166 CD2 PHE A 11 0.744 -3.562 -2.521 1.00 0.00 C ATOM 167 CE1 PHE A 11 2.420 -5.582 -1.545 1.00 0.00 C ATOM 168 CE2 PHE A 11 1.560 -4.281 -3.402 1.00 0.00 C ATOM 169 CZ PHE A 11 2.398 -5.291 -2.914 1.00 0.00 C ATOM 0 H PHE A 11 -1.186 -1.748 1.470 1.00 0.00 H new ATOM 0 HA PHE A 11 1.273 -3.205 1.480 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.862 -3.737 0.240 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.655 -2.300 -0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 11 1.620 -5.086 0.392 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.098 -2.783 -2.898 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.066 -6.361 -1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.543 -4.057 -4.458 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.028 -5.846 -3.594 1.00 0.00 H new ATOM 179 N ASN A 12 1.402 -0.440 -0.294 1.00 0.00 N ATOM 180 CA ASN A 12 2.391 0.493 -0.906 1.00 0.00 C ATOM 181 C ASN A 12 3.322 1.058 0.171 1.00 0.00 C ATOM 182 O ASN A 12 4.528 0.931 0.092 1.00 0.00 O ATOM 183 CB ASN A 12 1.551 1.609 -1.528 1.00 0.00 C ATOM 184 CG ASN A 12 2.467 2.591 -2.259 1.00 0.00 C ATOM 185 OD1 ASN A 12 3.319 2.189 -3.028 1.00 0.00 O ATOM 186 ND2 ASN A 12 2.329 3.871 -2.053 1.00 0.00 N ATOM 0 H ASN A 12 0.427 -0.151 -0.371 1.00 0.00 H new ATOM 0 HA ASN A 12 3.023 -0.001 -1.644 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.824 1.187 -2.222 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.987 2.129 -0.753 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.935 4.534 -2.537 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.615 4.210 -1.408 1.00 0.00 H new ATOM 193 N ARG A 13 2.772 1.682 1.176 1.00 0.00 N ATOM 194 CA ARG A 13 3.625 2.253 2.256 1.00 0.00 C ATOM 195 C ARG A 13 4.620 1.203 2.758 1.00 0.00 C ATOM 196 O ARG A 13 5.795 1.469 2.911 1.00 0.00 O ATOM 197 CB ARG A 13 2.650 2.642 3.368 1.00 0.00 C ATOM 198 CG ARG A 13 2.511 4.165 3.416 1.00 0.00 C ATOM 199 CD ARG A 13 3.626 4.753 4.283 1.00 0.00 C ATOM 200 NE ARG A 13 3.741 6.173 3.848 1.00 0.00 N ATOM 201 CZ ARG A 13 4.898 6.777 3.891 1.00 0.00 C ATOM 202 NH1 ARG A 13 5.654 6.663 4.949 1.00 0.00 N ATOM 203 NH2 ARG A 13 5.299 7.493 2.877 1.00 0.00 N ATOM 0 H ARG A 13 1.769 1.821 1.296 1.00 0.00 H new ATOM 0 HA ARG A 13 4.211 3.105 1.911 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.677 2.183 3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.008 2.269 4.327 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.564 4.577 2.408 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.537 4.439 3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.381 4.683 5.343 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.564 4.218 4.137 1.00 0.00 H new ATOM 0 HE ARG A 13 2.916 6.673 3.517 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.341 6.102 5.742 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.558 7.135 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.709 7.581 2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.203 7.965 2.911 1.00 0.00 H new ATOM 217 N SER A 14 4.157 0.009 3.013 1.00 0.00 N ATOM 218 CA SER A 14 5.076 -1.058 3.502 1.00 0.00 C ATOM 219 C SER A 14 6.130 -1.378 2.439 1.00 0.00 C ATOM 220 O SER A 14 7.315 -1.396 2.711 1.00 0.00 O ATOM 221 CB SER A 14 4.180 -2.270 3.750 1.00 0.00 C ATOM 222 OG SER A 14 4.746 -3.070 4.781 1.00 0.00 O ATOM 0 H SER A 14 3.183 -0.273 2.904 1.00 0.00 H new ATOM 0 HA SER A 14 5.614 -0.758 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.179 -1.945 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.078 -2.854 2.835 1.00 0.00 H new ATOM 0 HG SER A 14 4.172 -3.848 4.944 1.00 0.00 H new ATOM 228 N PHE A 15 5.709 -1.629 1.229 1.00 0.00 N ATOM 229 CA PHE A 15 6.688 -1.947 0.151 1.00 0.00 C ATOM 230 C PHE A 15 7.626 -0.759 -0.080 1.00 0.00 C ATOM 231 O PHE A 15 8.830 -0.911 -0.146 1.00 0.00 O ATOM 232 CB PHE A 15 5.836 -2.206 -1.093 1.00 0.00 C ATOM 233 CG PHE A 15 6.498 -3.258 -1.948 1.00 0.00 C ATOM 234 CD1 PHE A 15 7.892 -3.383 -1.949 1.00 0.00 C ATOM 235 CD2 PHE A 15 5.719 -4.110 -2.739 1.00 0.00 C ATOM 236 CE1 PHE A 15 8.508 -4.360 -2.742 1.00 0.00 C ATOM 237 CE2 PHE A 15 6.333 -5.087 -3.532 1.00 0.00 C ATOM 238 CZ PHE A 15 7.728 -5.211 -3.534 1.00 0.00 C ATOM 0 H PHE A 15 4.731 -1.628 0.941 1.00 0.00 H new ATOM 0 HA PHE A 15 7.315 -2.802 0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 15 4.838 -2.535 -0.801 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.714 -1.284 -1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.493 -2.726 -1.338 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.643 -4.014 -2.738 1.00 0.00 H new ATOM 0 HE1 PHE A 15 9.584 -4.457 -2.742 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.731 -5.745 -4.142 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.202 -5.963 -4.147 1.00 0.00 H new ATOM 248 N THR A 16 7.085 0.422 -0.200 1.00 0.00 N ATOM 249 CA THR A 16 7.947 1.617 -0.424 1.00 0.00 C ATOM 250 C THR A 16 8.878 1.831 0.772 1.00 0.00 C ATOM 251 O THR A 16 10.049 2.114 0.617 1.00 0.00 O ATOM 252 CB THR A 16 6.973 2.789 -0.562 1.00 0.00 C ATOM 253 OG1 THR A 16 6.303 2.700 -1.811 1.00 0.00 O ATOM 254 CG2 THR A 16 7.743 4.108 -0.486 1.00 0.00 C ATOM 0 H THR A 16 6.084 0.611 -0.153 1.00 0.00 H new ATOM 0 HA THR A 16 8.581 1.508 -1.304 1.00 0.00 H new ATOM 0 HB THR A 16 6.243 2.752 0.246 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.494 2.157 -1.710 1.00 0.00 H new ATOM 0 HG21 THR A 16 7.048 4.941 -0.585 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.256 4.175 0.473 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.475 4.149 -1.293 1.00 0.00 H new ATOM 262 N GLN A 17 8.366 1.696 1.965 1.00 0.00 N ATOM 263 CA GLN A 17 9.222 1.891 3.170 1.00 0.00 C ATOM 264 C GLN A 17 10.334 0.837 3.205 1.00 0.00 C ATOM 265 O GLN A 17 11.491 1.150 3.401 1.00 0.00 O ATOM 266 CB GLN A 17 8.279 1.714 4.360 1.00 0.00 C ATOM 267 CG GLN A 17 9.095 1.622 5.650 1.00 0.00 C ATOM 268 CD GLN A 17 8.565 2.639 6.664 1.00 0.00 C ATOM 269 OE1 GLN A 17 7.540 3.254 6.446 1.00 0.00 O ATOM 270 NE2 GLN A 17 9.226 2.844 7.770 1.00 0.00 N ATOM 0 H GLN A 17 7.393 1.459 2.157 1.00 0.00 H new ATOM 0 HA GLN A 17 9.708 2.867 3.177 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.585 2.553 4.415 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.680 0.813 4.231 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.031 0.615 6.062 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.147 1.815 5.442 1.00 0.00 H new ATOM 0 HE21 GLN A 17 10.086 2.328 7.953 1.00 0.00 H new ATOM 0 HE22 GLN A 17 8.882 3.520 8.452 1.00 0.00 H new