USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 8 LYS NZ :NH3+ -163:sc= -0.0351! (180deg=-1.29) USER MOD Single : A 18 ASN : amide:sc= -11.2! K(o=-11!,f=-2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.880 6.766 0.806 1.00 0.24 N ATOM 60 CA LEU A 5 10.201 5.360 1.158 1.00 0.45 C ATOM 61 C LEU A 5 10.069 4.521 -0.113 1.00 0.61 C ATOM 62 O LEU A 5 10.896 3.671 -0.398 1.00 0.88 O ATOM 63 CB LEU A 5 9.221 4.850 2.220 1.00 0.55 C ATOM 64 CG LEU A 5 9.425 5.624 3.525 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.213 5.412 4.432 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.678 5.109 4.239 1.00 0.74 C ATOM 0 HA LEU A 5 11.211 5.290 1.561 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.196 4.971 1.871 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.376 3.785 2.390 1.00 0.55 H new ATOM 0 HG LEU A 5 9.542 6.684 3.301 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.354 5.962 5.363 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.315 5.773 3.930 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.104 4.350 4.651 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.821 5.662 5.168 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.560 4.049 4.462 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.547 5.249 3.596 1.00 0.74 H new ATOM 78 N ALA A 6 9.042 4.773 -0.895 1.00 0.51 N ATOM 79 CA ALA A 6 8.867 4.007 -2.165 1.00 0.72 C ATOM 80 C ALA A 6 10.116 4.200 -3.030 1.00 0.81 C ATOM 81 O ALA A 6 10.584 3.286 -3.676 1.00 1.10 O ATOM 82 CB ALA A 6 7.634 4.526 -2.912 1.00 0.65 C ATOM 0 H ALA A 6 8.324 5.472 -0.707 1.00 0.51 H new ATOM 0 HA ALA A 6 8.728 2.948 -1.946 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.508 3.966 -3.839 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.750 4.399 -2.287 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.766 5.583 -3.142 1.00 0.65 H new ATOM 105 N LYS A 8 12.842 4.335 -2.003 1.00 0.76 N ATOM 106 CA LYS A 8 13.942 3.680 -1.239 1.00 0.77 C ATOM 107 C LYS A 8 13.665 2.196 -1.076 1.00 0.69 C ATOM 108 O LYS A 8 14.511 1.375 -1.375 1.00 0.64 O ATOM 109 CB LYS A 8 14.045 4.318 0.144 1.00 0.88 C ATOM 110 CG LYS A 8 15.178 3.641 0.914 1.00 0.86 C ATOM 111 CD LYS A 8 16.465 4.458 0.747 1.00 0.98 C ATOM 112 CE LYS A 8 16.990 4.342 -0.688 1.00 1.01 C ATOM 113 NZ LYS A 8 17.000 2.906 -1.098 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.875 3.811 -1.787 1.00 0.77 H new ATOM 0 HB2 LYS A 8 14.236 5.387 0.053 1.00 0.88 H new ATOM 0 HB3 LYS A 8 13.104 4.207 0.682 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.919 3.562 1.970 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.328 2.626 0.545 1.00 0.86 H new ATOM 0 HD2 LYS A 8 16.273 5.504 0.987 1.00 0.98 H new ATOM 0 HD3 LYS A 8 17.221 4.104 1.447 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.361 4.920 -1.365 1.00 1.01 H new ATOM 0 HE3 LYS A 8 17.996 4.757 -0.754 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 17.608 2.788 -1.933 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 17.367 2.325 -0.318 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.032 2.604 -1.329 1.00 1.41 H new ATOM 127 N ALA A 9 12.515 1.851 -0.572 1.00 0.71 N ATOM 128 CA ALA A 9 12.196 0.413 -0.353 1.00 0.66 C ATOM 129 C ALA A 9 13.262 -0.169 0.585 1.00 0.62 C ATOM 130 O ALA A 9 14.233 -0.748 0.138 1.00 0.54 O ATOM 131 CB ALA A 9 12.207 -0.330 -1.696 1.00 0.61 C ATOM 0 H ALA A 9 11.780 2.504 -0.301 1.00 0.71 H new ATOM 0 HA ALA A 9 11.207 0.302 0.091 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.973 -1.382 -1.532 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.462 0.108 -2.360 1.00 0.61 H new ATOM 0 HB3 ALA A 9 13.194 -0.244 -2.151 1.00 0.61 H new ATOM 137 N PRO A 10 13.088 0.008 1.879 1.00 0.69 N ATOM 138 CA PRO A 10 14.046 -0.472 2.927 1.00 0.67 C ATOM 139 C PRO A 10 14.667 -1.841 2.619 1.00 0.56 C ATOM 140 O PRO A 10 15.592 -2.273 3.281 1.00 0.56 O ATOM 141 CB PRO A 10 13.201 -0.527 4.212 1.00 0.78 C ATOM 142 CG PRO A 10 11.823 -0.068 3.833 1.00 0.85 C ATOM 143 CD PRO A 10 11.956 0.684 2.511 1.00 0.81 C ATOM 0 HA PRO A 10 14.906 0.195 2.998 1.00 0.67 H new ATOM 0 HB2 PRO A 10 13.176 -1.539 4.617 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.626 0.115 4.984 1.00 0.78 H new ATOM 0 HG2 PRO A 10 11.148 -0.917 3.728 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.405 0.578 4.605 1.00 0.85 H new ATOM 0 HD2 PRO A 10 11.051 0.610 1.909 1.00 0.81 H new ATOM 0 HD3 PRO A 10 12.151 1.745 2.665 1.00 0.81 H new ATOM 168 N PHE A 12 16.374 -2.348 0.062 1.00 0.36 N ATOM 169 CA PHE A 12 17.716 -2.063 -0.520 1.00 0.35 C ATOM 170 C PHE A 12 18.739 -2.067 0.621 1.00 0.35 C ATOM 171 O PHE A 12 19.831 -2.592 0.497 1.00 0.33 O ATOM 172 CB PHE A 12 17.706 -0.688 -1.195 1.00 0.47 C ATOM 173 CG PHE A 12 17.919 0.370 -0.143 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.914 0.625 0.795 1.00 0.63 C ATOM 175 CD2 PHE A 12 19.123 1.078 -0.088 1.00 0.66 C ATOM 176 CE1 PHE A 12 17.109 1.582 1.786 1.00 0.75 C ATOM 177 CE2 PHE A 12 19.317 2.043 0.906 1.00 0.77 C ATOM 178 CZ PHE A 12 18.307 2.291 1.843 1.00 0.80 C ATOM 0 HA PHE A 12 17.973 -2.817 -1.264 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.490 -0.633 -1.950 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.758 -0.526 -1.707 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.984 0.078 0.750 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.901 0.881 -0.811 1.00 0.66 H new ATOM 0 HE1 PHE A 12 16.332 1.775 2.511 1.00 0.75 H new ATOM 0 HE2 PHE A 12 20.244 2.595 0.950 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.457 3.034 2.612 1.00 0.80 H new ATOM 188 N ALA A 13 18.375 -1.481 1.736 1.00 0.44 N ATOM 189 CA ALA A 13 19.292 -1.426 2.906 1.00 0.47 C ATOM 190 C ALA A 13 19.818 -2.832 3.186 1.00 0.33 C ATOM 191 O ALA A 13 21.007 -3.070 3.202 1.00 0.34 O ATOM 192 CB ALA A 13 18.524 -0.910 4.128 1.00 0.61 C ATOM 0 H ALA A 13 17.470 -1.035 1.882 1.00 0.44 H new ATOM 0 HA ALA A 13 20.126 -0.756 2.697 1.00 0.47 H new ATOM 0 HB1 ALA A 13 19.193 -0.868 4.987 1.00 0.61 H new ATOM 0 HB2 ALA A 13 18.138 0.088 3.920 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.694 -1.582 4.347 1.00 0.61 H new ATOM 198 N ARG A 14 18.935 -3.770 3.398 1.00 0.27 N ATOM 199 CA ARG A 14 19.384 -5.158 3.670 1.00 0.21 C ATOM 200 C ARG A 14 19.891 -5.812 2.376 1.00 0.17 C ATOM 201 O ARG A 14 20.844 -6.584 2.398 1.00 0.25 O ATOM 202 CB ARG A 14 18.226 -5.958 4.276 1.00 0.34 C ATOM 203 CG ARG A 14 17.713 -5.193 5.491 1.00 0.45 C ATOM 204 CD ARG A 14 16.702 -6.048 6.256 1.00 0.58 C ATOM 205 NE ARG A 14 16.447 -5.428 7.591 1.00 0.63 N ATOM 206 CZ ARG A 14 15.671 -6.011 8.445 1.00 0.75 C ATOM 207 NH1 ARG A 14 16.081 -7.060 9.077 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 14.489 -5.541 8.664 1.00 0.90 N ATOM 0 H ARG A 14 17.924 -3.632 3.394 1.00 0.27 H new ATOM 0 HA ARG A 14 20.208 -5.144 4.383 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.429 -6.090 3.544 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.561 -6.954 4.566 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.545 -4.928 6.143 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.247 -4.260 5.174 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.772 -6.124 5.693 1.00 0.58 H new ATOM 0 HD3 ARG A 14 17.084 -7.062 6.379 1.00 0.58 H new ATOM 0 HE ARG A 14 16.888 -4.540 7.830 1.00 0.63 H new ATOM 0 HH11 ARG A 14 17.016 -7.428 8.902 1.00 0.78 H new ATOM 0 HH12 ARG A 14 15.470 -7.521 9.751 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.169 -4.712 8.164 1.00 0.90 H new ATOM 0 HH22 ARG A 14 13.875 -5.999 9.337 1.00 0.90 H new ATOM 239 N LEU A 16 21.713 -4.728 0.306 1.00 0.35 N ATOM 240 CA LEU A 16 23.171 -4.465 0.193 1.00 0.48 C ATOM 241 C LEU A 16 23.802 -4.767 1.541 1.00 0.45 C ATOM 242 O LEU A 16 24.957 -5.112 1.629 1.00 0.55 O ATOM 243 CB LEU A 16 23.481 -3.034 -0.217 1.00 0.57 C ATOM 244 CG LEU A 16 22.933 -2.043 0.817 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.974 -1.808 1.915 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.620 -0.712 0.131 1.00 0.68 C ATOM 0 HA LEU A 16 23.580 -5.103 -0.591 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.559 -2.904 -0.317 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.043 -2.827 -1.194 1.00 0.57 H new ATOM 0 HG LEU A 16 22.026 -2.454 1.259 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.579 -1.103 2.646 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.202 -2.753 2.408 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.883 -1.401 1.473 1.00 0.64 H new ATOM 0 HD21 LEU A 16 22.230 -0.007 0.865 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.530 -0.308 -0.312 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.876 -0.871 -0.650 1.00 0.68 H new ATOM 258 N ALA A 17 23.040 -4.663 2.600 1.00 0.34 N ATOM 259 CA ALA A 17 23.604 -4.981 3.941 1.00 0.36 C ATOM 260 C ALA A 17 24.336 -6.313 3.821 1.00 0.42 C ATOM 261 O ALA A 17 25.405 -6.495 4.366 1.00 0.50 O ATOM 262 CB ALA A 17 22.487 -5.095 4.982 1.00 0.34 C ATOM 0 H ALA A 17 22.062 -4.374 2.593 1.00 0.34 H new ATOM 0 HA ALA A 17 24.281 -4.190 4.263 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.919 -5.328 5.955 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.947 -4.150 5.041 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.799 -5.889 4.692 1.00 0.34 H new ATOM 268 N ASN A 18 23.782 -7.241 3.076 1.00 0.44 N ATOM 269 CA ASN A 18 24.493 -8.545 2.900 1.00 0.59 C ATOM 270 C ASN A 18 25.697 -8.355 1.950 1.00 0.69 C ATOM 271 O ASN A 18 26.549 -9.212 1.843 1.00 0.82 O ATOM 272 CB ASN A 18 23.539 -9.602 2.332 1.00 0.63 C ATOM 273 CG ASN A 18 22.748 -9.034 1.159 1.00 0.59 C ATOM 274 OD1 ASN A 18 21.896 -9.697 0.609 1.00 0.68 O ATOM 275 ND2 ASN A 18 22.992 -7.833 0.744 1.00 0.52 N ATOM 0 H ASN A 18 22.888 -7.155 2.592 1.00 0.44 H new ATOM 0 HA ASN A 18 24.850 -8.887 3.872 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.106 -10.475 2.007 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.854 -9.938 3.111 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.468 -7.449 -0.042 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.708 -7.270 1.203 1.00 0.52 H new ATOM 282 N TYR A 19 25.775 -7.224 1.280 1.00 0.68 N ATOM 283 CA TYR A 19 26.919 -6.940 0.357 1.00 0.82 C ATOM 284 C TYR A 19 26.776 -5.537 -0.250 1.00 0.82 C ATOM 285 O TYR A 19 27.642 -4.702 -0.101 1.00 0.89 O ATOM 286 CB TYR A 19 26.981 -7.994 -0.764 1.00 0.95 C ATOM 287 CG TYR A 19 25.887 -7.742 -1.776 1.00 0.90 C ATOM 288 CD1 TYR A 19 24.609 -8.265 -1.569 1.00 1.00 C ATOM 289 CD2 TYR A 19 26.150 -6.967 -2.913 1.00 0.79 C ATOM 290 CE1 TYR A 19 23.591 -8.016 -2.497 1.00 1.00 C ATOM 291 CE2 TYR A 19 25.133 -6.718 -3.842 1.00 0.78 C ATOM 292 CZ TYR A 19 23.854 -7.242 -3.632 1.00 0.88 C ATOM 293 OH TYR A 19 22.848 -6.996 -4.543 1.00 0.91 O ATOM 0 H TYR A 19 25.082 -6.477 1.337 1.00 0.68 H new ATOM 0 HA TYR A 19 27.844 -6.985 0.931 1.00 0.82 H new ATOM 0 HB2 TYR A 19 27.954 -7.959 -1.253 1.00 0.95 H new ATOM 0 HB3 TYR A 19 26.873 -8.993 -0.341 1.00 0.95 H new ATOM 0 HD1 TYR A 19 24.406 -8.862 -0.692 1.00 1.00 H new ATOM 0 HD2 TYR A 19 27.138 -6.561 -3.073 1.00 0.79 H new ATOM 0 HE1 TYR A 19 22.603 -8.421 -2.337 1.00 1.00 H new ATOM 0 HE2 TYR A 19 25.336 -6.122 -4.720 1.00 0.78 H new ATOM 0 HH TYR A 19 23.196 -6.442 -5.273 1.00 0.91 H new