USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 150 TYR OH : rot -166:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 89 N TRP A 144 16.352 1.490 -0.051 1.00 0.00 N ATOM 90 CA TRP A 144 16.173 1.086 1.358 1.00 0.00 C ATOM 91 C TRP A 144 17.043 -0.133 1.711 1.00 0.00 C ATOM 92 O TRP A 144 16.831 -1.217 1.159 1.00 0.00 O ATOM 93 CB TRP A 144 14.680 0.772 1.614 1.00 0.00 C ATOM 94 CG TRP A 144 14.389 0.777 3.097 1.00 0.00 C ATOM 95 CD1 TRP A 144 14.372 -0.314 3.898 1.00 0.00 C ATOM 96 CD2 TRP A 144 14.085 1.915 3.957 1.00 0.00 C ATOM 97 NE1 TRP A 144 14.056 0.083 5.187 1.00 0.00 N ATOM 98 CE2 TRP A 144 13.868 1.445 5.271 1.00 0.00 C ATOM 99 CE3 TRP A 144 13.972 3.293 3.719 1.00 0.00 C ATOM 100 CZ2 TRP A 144 13.543 2.310 6.317 1.00 0.00 C ATOM 101 CZ3 TRP A 144 13.646 4.175 4.769 1.00 0.00 C ATOM 102 CH2 TRP A 144 13.429 3.682 6.067 1.00 0.00 C ATOM 0 HA TRP A 144 16.491 1.910 1.997 1.00 0.00 H new ATOM 0 HB2 TRP A 144 14.055 1.510 1.112 1.00 0.00 H new ATOM 0 HB3 TRP A 144 14.428 -0.200 1.190 1.00 0.00 H new ATOM 0 HD1 TRP A 144 14.572 -1.328 3.584 1.00 0.00 H new ATOM 0 HE1 TRP A 144 13.973 -0.556 5.978 1.00 0.00 H new ATOM 0 HE3 TRP A 144 14.136 3.681 2.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 144 13.381 1.923 7.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 144 13.563 5.234 4.575 1.00 0.00 H new ATOM 0 HH2 TRP A 144 13.175 4.360 6.869 1.00 0.00 H new ATOM 113 N VAL A 145 17.985 0.042 2.663 1.00 0.00 N ATOM 114 CA VAL A 145 18.849 -1.060 3.133 1.00 0.00 C ATOM 115 C VAL A 145 18.431 -1.390 4.575 1.00 0.00 C ATOM 116 O VAL A 145 18.295 -0.473 5.394 1.00 0.00 O ATOM 117 CB VAL A 145 20.366 -0.648 3.035 1.00 0.00 C ATOM 118 CG1 VAL A 145 20.670 0.640 3.862 1.00 0.00 C ATOM 119 CG2 VAL A 145 21.300 -1.818 3.503 1.00 0.00 C ATOM 0 H VAL A 145 18.166 0.936 3.120 1.00 0.00 H new ATOM 0 HA VAL A 145 18.730 -1.946 2.510 1.00 0.00 H new ATOM 0 HB VAL A 145 20.570 -0.433 1.986 1.00 0.00 H new ATOM 0 HG11 VAL A 145 21.727 0.891 3.769 1.00 0.00 H new ATOM 0 HG12 VAL A 145 20.066 1.465 3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 145 20.430 0.464 4.911 1.00 0.00 H new ATOM 0 HG21 VAL A 145 22.341 -1.506 3.425 1.00 0.00 H new ATOM 0 HG22 VAL A 145 21.074 -2.072 4.539 1.00 0.00 H new ATOM 0 HG23 VAL A 145 21.134 -2.691 2.871 1.00 0.00 H new ATOM 129 N GLU A 146 18.190 -2.678 4.876 1.00 0.00 N ATOM 130 CA GLU A 146 17.753 -3.093 6.225 1.00 0.00 C ATOM 131 C GLU A 146 18.808 -3.999 6.883 1.00 0.00 C ATOM 132 O GLU A 146 18.962 -5.162 6.501 1.00 0.00 O ATOM 133 CB GLU A 146 16.380 -3.828 6.112 1.00 0.00 C ATOM 134 CG GLU A 146 15.757 -4.119 7.516 1.00 0.00 C ATOM 135 CD GLU A 146 14.396 -4.816 7.368 1.00 0.00 C ATOM 136 OE1 GLU A 146 13.467 -4.166 6.917 1.00 0.00 O ATOM 137 OE2 GLU A 146 14.305 -5.988 7.701 1.00 0.00 O ATOM 0 H GLU A 146 18.289 -3.445 4.211 1.00 0.00 H new ATOM 0 HA GLU A 146 17.637 -2.212 6.856 1.00 0.00 H new ATOM 0 HB2 GLU A 146 15.690 -3.220 5.528 1.00 0.00 H new ATOM 0 HB3 GLU A 146 16.514 -4.766 5.573 1.00 0.00 H new ATOM 0 HG2 GLU A 146 16.432 -4.747 8.097 1.00 0.00 H new ATOM 0 HG3 GLU A 146 15.636 -3.186 8.067 1.00 0.00 H new ATOM 144 N ALA A 147 19.503 -3.447 7.894 1.00 0.00 N ATOM 145 CA ALA A 147 20.531 -4.171 8.663 1.00 0.00 C ATOM 146 C ALA A 147 20.133 -4.123 10.145 1.00 0.00 C ATOM 147 O ALA A 147 19.417 -3.209 10.561 1.00 0.00 O ATOM 148 CB ALA A 147 21.910 -3.516 8.428 1.00 0.00 C ATOM 0 H ALA A 147 19.367 -2.484 8.201 1.00 0.00 H new ATOM 0 HA ALA A 147 20.601 -5.211 8.343 1.00 0.00 H new ATOM 0 HB1 ALA A 147 22.669 -4.052 8.997 1.00 0.00 H new ATOM 0 HB2 ALA A 147 22.156 -3.556 7.367 1.00 0.00 H new ATOM 0 HB3 ALA A 147 21.879 -2.476 8.754 1.00 0.00 H new ATOM 154 N VAL A 148 20.543 -5.128 10.930 1.00 0.00 N ATOM 155 CA VAL A 148 20.152 -5.233 12.348 1.00 0.00 C ATOM 156 C VAL A 148 20.498 -3.989 13.185 1.00 0.00 C ATOM 157 O VAL A 148 19.704 -3.596 14.049 1.00 0.00 O ATOM 158 CB VAL A 148 20.829 -6.510 12.967 1.00 0.00 C ATOM 159 CG1 VAL A 148 20.343 -7.797 12.222 1.00 0.00 C ATOM 160 CG2 VAL A 148 22.394 -6.412 12.874 1.00 0.00 C ATOM 0 H VAL A 148 21.148 -5.884 10.608 1.00 0.00 H new ATOM 0 HA VAL A 148 19.065 -5.313 12.376 1.00 0.00 H new ATOM 0 HB VAL A 148 20.541 -6.569 14.017 1.00 0.00 H new ATOM 0 HG11 VAL A 148 20.820 -8.673 12.661 1.00 0.00 H new ATOM 0 HG12 VAL A 148 19.261 -7.886 12.318 1.00 0.00 H new ATOM 0 HG13 VAL A 148 20.609 -7.729 11.167 1.00 0.00 H new ATOM 0 HG21 VAL A 148 22.841 -7.306 13.308 1.00 0.00 H new ATOM 0 HG22 VAL A 148 22.692 -6.328 11.829 1.00 0.00 H new ATOM 0 HG23 VAL A 148 22.737 -5.533 13.420 1.00 0.00 H new ATOM 170 N ALA A 149 21.672 -3.389 12.956 1.00 0.00 N ATOM 171 CA ALA A 149 22.088 -2.209 13.737 1.00 0.00 C ATOM 172 C ALA A 149 21.749 -0.897 13.011 1.00 0.00 C ATOM 173 O ALA A 149 21.567 0.139 13.657 1.00 0.00 O ATOM 174 CB ALA A 149 23.618 -2.285 13.965 1.00 0.00 C ATOM 0 H ALA A 149 22.343 -3.691 12.250 1.00 0.00 H new ATOM 0 HA ALA A 149 21.550 -2.214 14.685 1.00 0.00 H new ATOM 0 HB1 ALA A 149 23.943 -1.419 14.542 1.00 0.00 H new ATOM 0 HB2 ALA A 149 23.860 -3.197 14.512 1.00 0.00 H new ATOM 0 HB3 ALA A 149 24.129 -2.293 13.002 1.00 0.00 H new ATOM 180 N TYR A 150 21.656 -0.964 11.670 1.00 0.00 N ATOM 181 CA TYR A 150 21.327 0.213 10.837 1.00 0.00 C ATOM 182 C TYR A 150 20.021 -0.001 10.056 1.00 0.00 C ATOM 183 O TYR A 150 19.903 -0.977 9.313 1.00 0.00 O ATOM 184 CB TYR A 150 22.499 0.524 9.870 1.00 0.00 C ATOM 185 CG TYR A 150 22.202 1.807 9.070 1.00 0.00 C ATOM 186 CD1 TYR A 150 22.315 3.069 9.695 1.00 0.00 C ATOM 187 CD2 TYR A 150 21.800 1.740 7.717 1.00 0.00 C ATOM 188 CE1 TYR A 150 22.032 4.240 8.975 1.00 0.00 C ATOM 189 CE2 TYR A 150 21.521 2.917 7.008 1.00 0.00 C ATOM 190 CZ TYR A 150 21.637 4.162 7.637 1.00 0.00 C ATOM 191 OH TYR A 150 21.358 5.318 6.936 1.00 0.00 O ATOM 0 H TYR A 150 21.804 -1.821 11.137 1.00 0.00 H new ATOM 0 HA TYR A 150 21.178 1.067 11.498 1.00 0.00 H new ATOM 0 HB2 TYR A 150 23.424 0.644 10.434 1.00 0.00 H new ATOM 0 HB3 TYR A 150 22.649 -0.313 9.187 1.00 0.00 H new ATOM 0 HD1 TYR A 150 22.620 3.133 10.729 1.00 0.00 H new ATOM 0 HD2 TYR A 150 21.708 0.781 7.229 1.00 0.00 H new ATOM 0 HE1 TYR A 150 22.120 5.203 9.456 1.00 0.00 H new ATOM 0 HE2 TYR A 150 21.216 2.863 5.973 1.00 0.00 H new ATOM 0 HH TYR A 150 20.889 5.092 6.106 1.00 0.00 H new ATOM 201 N VAL A 151 19.070 0.934 10.193 1.00 0.00 N ATOM 202 CA VAL A 151 17.793 0.874 9.461 1.00 0.00 C ATOM 203 C VAL A 151 17.560 2.247 8.815 1.00 0.00 C ATOM 204 O VAL A 151 17.466 3.255 9.521 1.00 0.00 O ATOM 205 CB VAL A 151 16.625 0.506 10.445 1.00 0.00 C ATOM 206 CG1 VAL A 151 15.260 0.379 9.686 1.00 0.00 C ATOM 207 CG2 VAL A 151 16.945 -0.841 11.178 1.00 0.00 C ATOM 0 H VAL A 151 19.160 1.744 10.806 1.00 0.00 H new ATOM 0 HA VAL A 151 17.824 0.104 8.690 1.00 0.00 H new ATOM 0 HB VAL A 151 16.538 1.310 11.176 1.00 0.00 H new ATOM 0 HG11 VAL A 151 14.472 0.124 10.395 1.00 0.00 H new ATOM 0 HG12 VAL A 151 15.022 1.327 9.205 1.00 0.00 H new ATOM 0 HG13 VAL A 151 15.335 -0.403 8.930 1.00 0.00 H new ATOM 0 HG21 VAL A 151 16.130 -1.088 11.858 1.00 0.00 H new ATOM 0 HG22 VAL A 151 17.058 -1.638 10.443 1.00 0.00 H new ATOM 0 HG23 VAL A 151 17.870 -0.736 11.744 1.00 0.00 H new ATOM 217 N GLY A 152 17.469 2.273 7.471 1.00 0.00 N ATOM 218 CA GLY A 152 17.247 3.519 6.717 1.00 0.00 C ATOM 219 C GLY A 152 18.014 3.505 5.384 1.00 0.00 C ATOM 220 O GLY A 152 18.655 2.506 5.062 1.00 0.00 O ATOM 0 H GLY A 152 17.546 1.442 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 152 16.182 3.647 6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 152 17.568 4.372 7.315 1.00 0.00 H new ATOM 224 N PRO A 153 17.967 4.593 4.599 1.00 0.00 N ATOM 225 CA PRO A 153 18.694 4.683 3.275 1.00 0.00 C ATOM 226 C PRO A 153 20.224 4.504 3.396 1.00 0.00 C ATOM 227 O PRO A 153 20.819 4.789 4.434 1.00 0.00 O ATOM 228 CB PRO A 153 18.363 6.105 2.753 1.00 0.00 C ATOM 229 CG PRO A 153 17.120 6.513 3.484 1.00 0.00 C ATOM 230 CD PRO A 153 17.205 5.840 4.864 1.00 0.00 C ATOM 0 HA PRO A 153 18.374 3.882 2.609 1.00 0.00 H new ATOM 0 HB2 PRO A 153 19.181 6.797 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 153 18.202 6.101 1.675 1.00 0.00 H new ATOM 0 HG2 PRO A 153 17.061 7.597 3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 153 16.227 6.192 2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 153 17.715 6.475 5.589 1.00 0.00 H new ATOM 0 HD3 PRO A 153 16.215 5.627 5.268 1.00 0.00 H new ATOM 238 N ASP A 154 20.826 4.039 2.296 1.00 0.00 N ATOM 239 CA ASP A 154 22.275 3.797 2.180 1.00 0.00 C ATOM 240 C ASP A 154 23.095 5.093 2.277 1.00 0.00 C ATOM 241 O ASP A 154 22.827 6.061 1.561 1.00 0.00 O ATOM 242 CB ASP A 154 22.526 3.128 0.805 1.00 0.00 C ATOM 243 CG ASP A 154 23.982 2.711 0.601 1.00 0.00 C ATOM 244 OD1 ASP A 154 24.794 3.005 1.455 1.00 0.00 O ATOM 245 OD2 ASP A 154 24.256 2.090 -0.414 1.00 0.00 O ATOM 0 H ASP A 154 20.313 3.815 1.443 1.00 0.00 H new ATOM 0 HA ASP A 154 22.593 3.160 3.005 1.00 0.00 H new ATOM 0 HB2 ASP A 154 21.886 2.251 0.712 1.00 0.00 H new ATOM 0 HB3 ASP A 154 22.237 3.819 0.013 1.00 0.00 H new ATOM 250 N ARG A 155 24.093 5.086 3.168 1.00 0.00 N ATOM 251 CA ARG A 155 24.976 6.249 3.381 1.00 0.00 C ATOM 252 C ARG A 155 26.081 6.308 2.305 1.00 0.00 C ATOM 253 O ARG A 155 26.905 7.225 2.312 1.00 0.00 O ATOM 254 CB ARG A 155 25.606 6.163 4.804 1.00 0.00 C ATOM 255 CG ARG A 155 24.511 6.341 5.909 1.00 0.00 C ATOM 256 CD ARG A 155 25.103 6.131 7.333 1.00 0.00 C ATOM 257 NE ARG A 155 25.340 4.696 7.601 1.00 0.00 N ATOM 258 CZ ARG A 155 25.724 4.254 8.809 1.00 0.00 C ATOM 259 NH1 ARG A 155 25.969 5.095 9.780 1.00 0.00 N ATOM 260 NH2 ARG A 155 25.857 2.977 9.011 1.00 0.00 N ATOM 0 H ARG A 155 24.314 4.284 3.759 1.00 0.00 H new ATOM 0 HA ARG A 155 24.385 7.161 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 155 26.102 5.201 4.929 1.00 0.00 H new ATOM 0 HB3 ARG A 155 26.370 6.932 4.915 1.00 0.00 H new ATOM 0 HG2 ARG A 155 24.078 7.339 5.837 1.00 0.00 H new ATOM 0 HG3 ARG A 155 23.703 5.629 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 155 26.039 6.682 7.427 1.00 0.00 H new ATOM 0 HD3 ARG A 155 24.419 6.536 8.079 1.00 0.00 H new ATOM 0 HE ARG A 155 25.208 4.023 6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 155 25.869 6.098 9.623 1.00 0.00 H new ATOM 0 HH12 ARG A 155 26.260 4.748 10.694 1.00 0.00 H new ATOM 0 HH21 ARG A 155 25.670 2.319 8.255 1.00 0.00 H new ATOM 0 HH22 ARG A 155 26.148 2.633 9.926 1.00 0.00 H new ATOM 274 N ARG A 156 26.081 5.323 1.394 1.00 0.00 N ATOM 275 CA ARG A 156 27.080 5.236 0.301 1.00 0.00 C ATOM 276 C ARG A 156 26.560 5.924 -0.972 1.00 0.00 C ATOM 277 O ARG A 156 25.449 5.651 -1.429 1.00 0.00 O ATOM 278 CB ARG A 156 27.397 3.739 0.004 1.00 0.00 C ATOM 279 CG ARG A 156 27.973 3.048 1.287 1.00 0.00 C ATOM 280 CD ARG A 156 28.193 1.529 1.075 1.00 0.00 C ATOM 281 NE ARG A 156 28.531 0.902 2.366 1.00 0.00 N ATOM 282 CZ ARG A 156 28.812 -0.402 2.488 1.00 0.00 C ATOM 283 NH1 ARG A 156 28.901 -1.170 1.436 1.00 0.00 N ATOM 284 NH2 ARG A 156 29.004 -0.904 3.675 1.00 0.00 N ATOM 0 H ARG A 156 25.397 4.566 1.388 1.00 0.00 H new ATOM 0 HA ARG A 156 27.989 5.747 0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 156 26.492 3.225 -0.321 1.00 0.00 H new ATOM 0 HB3 ARG A 156 28.116 3.666 -0.812 1.00 0.00 H new ATOM 0 HG2 ARG A 156 28.918 3.517 1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 156 27.289 3.203 2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 156 27.293 1.074 0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 156 28.995 1.363 0.356 1.00 0.00 H new ATOM 0 HE ARG A 156 28.552 1.486 3.202 1.00 0.00 H new ATOM 0 HH11 ARG A 156 28.756 -0.779 0.505 1.00 0.00 H new ATOM 0 HH12 ARG A 156 29.116 -2.161 1.545 1.00 0.00 H new ATOM 0 HH21 ARG A 156 28.940 -0.305 4.498 1.00 0.00 H new ATOM 0 HH22 ARG A 156 29.219 -1.896 3.781 1.00 0.00 H new ATOM 298 N ARG A 157 27.395 6.810 -1.533 1.00 0.00 N ATOM 299 CA ARG A 157 27.078 7.560 -2.758 1.00 0.00 C ATOM 300 C ARG A 157 28.382 7.991 -3.443 1.00 0.00 C ATOM 301 O ARG A 157 28.363 8.451 -4.588 1.00 0.00 O ATOM 302 CB ARG A 157 26.202 8.806 -2.423 1.00 0.00 C ATOM 303 CG ARG A 157 26.843 9.662 -1.276 1.00 0.00 C ATOM 304 CD ARG A 157 25.980 10.911 -0.952 1.00 0.00 C ATOM 305 NE ARG A 157 26.594 11.659 0.158 1.00 0.00 N ATOM 306 CZ ARG A 157 26.081 12.805 0.632 1.00 0.00 C ATOM 307 NH1 ARG A 157 25.000 13.322 0.108 1.00 0.00 N ATOM 308 NH2 ARG A 157 26.670 13.411 1.626 1.00 0.00 N ATOM 0 H ARG A 157 28.314 7.028 -1.148 1.00 0.00 H new ATOM 0 HA ARG A 157 26.512 6.919 -3.434 1.00 0.00 H new ATOM 0 HB2 ARG A 157 26.084 9.420 -3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 157 25.205 8.482 -2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 157 26.951 9.050 -0.380 1.00 0.00 H new ATOM 0 HG3 ARG A 157 27.844 9.976 -1.570 1.00 0.00 H new ATOM 0 HD2 ARG A 157 25.899 11.548 -1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 157 24.968 10.607 -0.684 1.00 0.00 H new ATOM 0 HE ARG A 157 27.444 11.291 0.584 1.00 0.00 H new ATOM 0 HH11 ARG A 157 24.536 12.854 -0.670 1.00 0.00 H new ATOM 0 HH12 ARG A 157 24.621 14.194 0.478 1.00 0.00 H new ATOM 0 HH21 ARG A 157 27.514 13.013 2.037 1.00 0.00 H new ATOM 0 HH22 ARG A 157 26.286 14.282 1.992 1.00 0.00 H new ATOM 322 N PHE A 158 29.511 7.801 -2.737 1.00 0.00 N ATOM 323 CA PHE A 158 30.858 8.118 -3.249 1.00 0.00 C ATOM 324 C PHE A 158 31.652 6.814 -3.384 1.00 0.00 C ATOM 325 O PHE A 158 31.454 5.906 -2.570 1.00 0.00 O ATOM 326 CB PHE A 158 31.570 9.078 -2.258 1.00 0.00 C ATOM 327 CG PHE A 158 32.643 9.911 -2.983 1.00 0.00 C ATOM 328 CD1 PHE A 158 32.256 11.002 -3.790 1.00 0.00 C ATOM 329 CD2 PHE A 158 34.018 9.599 -2.851 1.00 0.00 C ATOM 330 CE1 PHE A 158 33.227 11.771 -4.453 1.00 0.00 C ATOM 331 CE2 PHE A 158 34.981 10.372 -3.518 1.00 0.00 C ATOM 332 CZ PHE A 158 34.587 11.456 -4.316 1.00 0.00 C ATOM 0 H PHE A 158 29.515 7.421 -1.790 1.00 0.00 H new ATOM 0 HA PHE A 158 30.789 8.603 -4.223 1.00 0.00 H new ATOM 0 HB2 PHE A 158 30.838 9.741 -1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 158 32.030 8.503 -1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 158 31.210 11.247 -3.898 1.00 0.00 H new ATOM 0 HD2 PHE A 158 34.326 8.766 -2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 158 32.926 12.606 -5.069 1.00 0.00 H new ATOM 0 HE2 PHE A 158 36.029 10.131 -3.416 1.00 0.00 H new ATOM 0 HZ PHE A 158 35.332 12.049 -4.826 1.00 0.00 H new