USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.856 8.757 2.767 1.00 0.00 N ATOM 2 CA GLU A 1 3.583 7.750 3.585 1.00 0.00 C ATOM 3 C GLU A 1 4.424 6.829 2.706 1.00 0.00 C ATOM 4 O GLU A 1 5.651 6.812 2.803 1.00 0.00 O ATOM 5 CB GLU A 1 2.559 6.933 4.375 1.00 0.00 C ATOM 6 CG GLU A 1 2.251 7.508 5.749 1.00 0.00 C ATOM 7 CD GLU A 1 0.768 7.499 6.066 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.035 7.789 5.155 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.411 7.202 7.225 1.00 0.00 O ATOM 0 H1 GLU A 1 2.292 9.369 3.391 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.541 9.336 2.240 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.226 8.271 2.098 1.00 0.00 H new ATOM 0 HA GLU A 1 4.261 8.264 4.266 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.635 6.871 3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.931 5.915 4.491 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.784 6.934 6.507 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.624 8.531 5.803 1.00 0.00 H new ATOM 18 N LEU A 2 3.754 6.065 1.850 1.00 0.00 N ATOM 19 CA LEU A 2 4.439 5.141 0.953 1.00 0.00 C ATOM 20 C LEU A 2 5.236 4.107 1.742 1.00 0.00 C ATOM 21 O LEU A 2 6.402 3.846 1.446 1.00 0.00 O ATOM 22 CB LEU A 2 5.365 5.907 0.005 1.00 0.00 C ATOM 23 CG LEU A 2 5.347 5.425 -1.446 1.00 0.00 C ATOM 24 CD1 LEU A 2 3.974 5.641 -2.062 1.00 0.00 C ATOM 25 CD2 LEU A 2 6.418 6.139 -2.257 1.00 0.00 C ATOM 0 H LEU A 2 2.738 6.067 1.758 1.00 0.00 H new ATOM 0 HA LEU A 2 3.685 4.618 0.365 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.089 6.961 0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.385 5.837 0.383 1.00 0.00 H new ATOM 0 HG LEU A 2 5.563 4.357 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.980 5.292 -3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.229 5.083 -1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.728 6.703 -2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.391 5.784 -3.287 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.233 7.213 -2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.398 5.932 -1.827 1.00 0.00 H new ATOM 37 N LEU A 3 4.598 3.519 2.749 1.00 0.00 N ATOM 38 CA LEU A 3 5.246 2.513 3.582 1.00 0.00 C ATOM 39 C LEU A 3 5.705 1.325 2.742 1.00 0.00 C ATOM 40 O LEU A 3 5.627 1.353 1.514 1.00 0.00 O ATOM 41 CB LEU A 3 4.291 2.039 4.681 1.00 0.00 C ATOM 42 CG LEU A 3 4.912 1.931 6.074 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.116 3.313 6.675 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.040 1.076 6.981 1.00 0.00 C ATOM 0 H LEU A 3 3.633 3.722 3.008 1.00 0.00 H new ATOM 0 HA LEU A 3 6.122 2.968 4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.446 2.726 4.729 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.893 1.064 4.400 1.00 0.00 H new ATOM 0 HG LEU A 3 5.886 1.450 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.559 3.217 7.666 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.781 3.893 6.035 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.155 3.821 6.755 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.497 1.010 7.968 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.052 1.528 7.068 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.945 0.076 6.557 1.00 0.00 H new ATOM 56 N GLU A 4 6.182 0.282 3.413 1.00 0.00 N ATOM 57 CA GLU A 4 6.652 -0.917 2.728 1.00 0.00 C ATOM 58 C GLU A 4 5.478 -1.764 2.251 1.00 0.00 C ATOM 59 O GLU A 4 5.366 -2.077 1.065 1.00 0.00 O ATOM 60 CB GLU A 4 7.547 -1.742 3.655 1.00 0.00 C ATOM 61 CG GLU A 4 8.104 -2.997 3.003 1.00 0.00 C ATOM 62 CD GLU A 4 9.530 -2.819 2.520 1.00 0.00 C ATOM 63 OE1 GLU A 4 9.839 -1.744 1.964 1.00 0.00 O ATOM 64 OE2 GLU A 4 10.338 -3.755 2.697 1.00 0.00 O ATOM 0 H GLU A 4 6.253 0.242 4.430 1.00 0.00 H new ATOM 0 HA GLU A 4 7.231 -0.606 1.858 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.376 -1.120 3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.977 -2.025 4.540 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.066 -3.820 3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.471 -3.276 2.161 1.00 0.00 H new ATOM 71 N LEU A 5 4.605 -2.135 3.182 1.00 0.00 N ATOM 72 CA LEU A 5 3.439 -2.949 2.856 1.00 0.00 C ATOM 73 C LEU A 5 2.253 -2.088 2.423 1.00 0.00 C ATOM 74 O LEU A 5 1.145 -2.593 2.243 1.00 0.00 O ATOM 75 CB LEU A 5 3.048 -3.814 4.053 1.00 0.00 C ATOM 76 CG LEU A 5 2.462 -3.034 5.223 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.121 -3.616 5.644 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.432 -3.011 6.396 1.00 0.00 C ATOM 0 H LEU A 5 4.683 -1.885 4.168 1.00 0.00 H new ATOM 0 HA LEU A 5 3.709 -3.592 2.018 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.322 -4.558 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.928 -4.357 4.397 1.00 0.00 H new ATOM 0 HG LEU A 5 2.298 -2.007 4.897 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.722 -3.043 6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.425 -3.568 4.807 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.254 -4.655 5.946 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.993 -2.449 7.220 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.635 -4.032 6.720 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.364 -2.536 6.088 1.00 0.00 H new ATOM 90 N ASP A 6 2.488 -0.790 2.255 1.00 0.00 N ATOM 91 CA ASP A 6 1.432 0.128 1.840 1.00 0.00 C ATOM 92 C ASP A 6 1.314 0.187 0.319 1.00 0.00 C ATOM 93 O ASP A 6 0.343 0.720 -0.217 1.00 0.00 O ATOM 94 CB ASP A 6 1.693 1.528 2.398 1.00 0.00 C ATOM 95 CG ASP A 6 1.168 1.693 3.811 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.289 0.736 4.605 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.637 2.780 4.124 1.00 0.00 O ATOM 0 H ASP A 6 3.397 -0.351 2.399 1.00 0.00 H new ATOM 0 HA ASP A 6 0.490 -0.247 2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.765 1.727 2.386 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.224 2.268 1.750 1.00 0.00 H new ATOM 102 N LYS A 7 2.308 -0.363 -0.370 1.00 0.00 N ATOM 103 CA LYS A 7 2.315 -0.371 -1.827 1.00 0.00 C ATOM 104 C LYS A 7 1.191 -1.238 -2.383 1.00 0.00 C ATOM 105 O LYS A 7 0.827 -1.126 -3.553 1.00 0.00 O ATOM 106 CB LYS A 7 3.664 -0.872 -2.342 1.00 0.00 C ATOM 107 CG LYS A 7 4.004 -0.365 -3.730 1.00 0.00 C ATOM 108 CD LYS A 7 5.501 -0.418 -3.993 1.00 0.00 C ATOM 109 CE LYS A 7 5.809 -0.337 -5.479 1.00 0.00 C ATOM 110 NZ LYS A 7 5.531 1.018 -6.032 1.00 0.00 N ATOM 0 H LYS A 7 3.119 -0.809 0.058 1.00 0.00 H new ATOM 0 HA LYS A 7 2.154 0.651 -2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.447 -0.564 -1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.659 -1.962 -2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.481 -0.965 -4.475 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.650 0.660 -3.841 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.992 0.405 -3.473 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.911 -1.342 -3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.856 -0.590 -5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.213 -1.076 -6.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.754 1.031 -7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.526 1.249 -5.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.118 1.721 -5.540 1.00 0.00 H new ATOM 124 N TRP A 8 0.647 -2.099 -1.536 1.00 0.00 N ATOM 125 CA TRP A 8 -0.438 -2.988 -1.936 1.00 0.00 C ATOM 126 C TRP A 8 -1.801 -2.318 -1.765 1.00 0.00 C ATOM 127 O TRP A 8 -2.833 -2.910 -2.082 1.00 0.00 O ATOM 128 CB TRP A 8 -0.387 -4.281 -1.121 1.00 0.00 C ATOM 129 CG TRP A 8 0.492 -5.331 -1.730 1.00 0.00 C ATOM 130 CD1 TRP A 8 1.852 -5.295 -1.846 1.00 0.00 C ATOM 131 CD2 TRP A 8 0.071 -6.572 -2.307 1.00 0.00 C ATOM 132 NE1 TRP A 8 2.303 -6.439 -2.460 1.00 0.00 N ATOM 133 CE2 TRP A 8 1.229 -7.238 -2.753 1.00 0.00 C ATOM 134 CE3 TRP A 8 -1.171 -7.185 -2.489 1.00 0.00 C ATOM 135 CZ2 TRP A 8 1.179 -8.486 -3.370 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -1.219 -8.423 -3.102 1.00 0.00 C ATOM 137 CH2 TRP A 8 -0.051 -9.062 -3.535 1.00 0.00 C ATOM 0 H TRP A 8 0.939 -2.202 -0.564 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.306 -3.221 -2.993 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.029 -4.055 -0.116 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.397 -4.678 -1.018 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.481 -4.486 -1.505 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.278 -6.658 -2.664 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.077 -6.700 -2.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.078 -8.981 -3.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.174 -8.906 -3.249 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.122 -10.030 -4.009 1.00 0.00 H new ATOM 148 N ALA A 9 -1.803 -1.085 -1.263 1.00 0.00 N ATOM 149 CA ALA A 9 -3.045 -0.349 -1.055 1.00 0.00 C ATOM 150 C ALA A 9 -3.460 0.397 -2.318 1.00 0.00 C ATOM 151 O ALA A 9 -4.649 0.543 -2.602 1.00 0.00 O ATOM 152 CB ALA A 9 -2.895 0.621 0.107 1.00 0.00 C ATOM 0 H ALA A 9 -0.960 -0.577 -0.994 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.828 -1.068 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.829 1.164 0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.653 0.067 1.014 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.095 1.328 -0.110 1.00 0.00 H new ATOM 158 N SER A 10 -2.473 0.868 -3.073 1.00 0.00 N ATOM 159 CA SER A 10 -2.739 1.600 -4.307 1.00 0.00 C ATOM 160 C SER A 10 -3.161 0.656 -5.428 1.00 0.00 C ATOM 161 O SER A 10 -3.790 1.073 -6.401 1.00 0.00 O ATOM 162 CB SER A 10 -1.503 2.396 -4.730 1.00 0.00 C ATOM 163 OG SER A 10 -1.508 3.690 -4.152 1.00 0.00 O ATOM 0 H SER A 10 -1.483 0.756 -2.853 1.00 0.00 H new ATOM 0 HA SER A 10 -3.560 2.291 -4.116 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.602 1.863 -4.428 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.474 2.480 -5.816 1.00 0.00 H new ATOM 0 HG SER A 10 -0.707 4.178 -4.436 1.00 0.00 H new ATOM 169 N LEU A 11 -2.812 -0.615 -5.284 1.00 0.00 N ATOM 170 CA LEU A 11 -3.156 -1.622 -6.283 1.00 0.00 C ATOM 171 C LEU A 11 -4.540 -2.213 -6.021 1.00 0.00 C ATOM 172 O LEU A 11 -5.029 -3.035 -6.796 1.00 0.00 O ATOM 173 CB LEU A 11 -2.109 -2.738 -6.299 1.00 0.00 C ATOM 174 CG LEU A 11 -0.671 -2.282 -6.049 1.00 0.00 C ATOM 175 CD1 LEU A 11 0.245 -3.482 -5.865 1.00 0.00 C ATOM 176 CD2 LEU A 11 -0.183 -1.406 -7.193 1.00 0.00 C ATOM 0 H LEU A 11 -2.290 -0.975 -4.485 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.172 -1.131 -7.256 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.376 -3.476 -5.543 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.151 -3.241 -7.265 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.651 -1.692 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.264 -3.138 -5.688 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.093 -4.070 -5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.221 -4.099 -6.763 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.842 -1.091 -6.998 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.218 -1.971 -8.124 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.823 -0.528 -7.277 1.00 0.00 H new ATOM 188 N TRP A 12 -5.165 -1.791 -4.928 1.00 0.00 N ATOM 189 CA TRP A 12 -6.491 -2.280 -4.569 1.00 0.00 C ATOM 190 C TRP A 12 -7.381 -1.137 -4.089 1.00 0.00 C ATOM 191 O TRP A 12 -8.293 -1.341 -3.289 1.00 0.00 O ATOM 192 CB TRP A 12 -6.386 -3.350 -3.480 1.00 0.00 C ATOM 193 CG TRP A 12 -6.014 -4.701 -4.009 1.00 0.00 C ATOM 194 CD1 TRP A 12 -4.760 -5.234 -4.087 1.00 0.00 C ATOM 195 CD2 TRP A 12 -6.905 -5.692 -4.533 1.00 0.00 C ATOM 196 NE1 TRP A 12 -4.816 -6.495 -4.628 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.122 -6.800 -4.910 1.00 0.00 C ATOM 198 CE3 TRP A 12 -8.289 -5.751 -4.719 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.678 -7.951 -5.462 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.839 -6.895 -5.267 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.035 -7.981 -5.633 1.00 0.00 C ATOM 0 H TRP A 12 -4.775 -1.111 -4.275 1.00 0.00 H new ATOM 0 HA TRP A 12 -6.941 -2.719 -5.459 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -5.644 -3.039 -2.745 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.340 -3.422 -2.958 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -3.855 -4.737 -3.770 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -4.016 -7.105 -4.793 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.917 -4.918 -4.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -6.060 -8.790 -5.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.907 -6.952 -5.415 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.495 -8.860 -6.059 1.00 0.00 H new ATOM 212 N ASN A 13 -7.109 0.067 -4.585 1.00 0.00 N ATOM 213 CA ASN A 13 -7.885 1.243 -4.207 1.00 0.00 C ATOM 214 C ASN A 13 -7.862 1.450 -2.696 1.00 0.00 C ATOM 215 O ASN A 13 -7.146 0.694 -2.006 1.00 0.00 O ATOM 216 CB ASN A 13 -9.328 1.105 -4.693 1.00 0.00 C ATOM 217 CG ASN A 13 -9.530 1.692 -6.076 1.00 0.00 C ATOM 218 OD1 ASN A 13 -10.055 1.032 -6.973 1.00 0.00 O ATOM 219 ND2 ASN A 13 -9.114 2.940 -6.256 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.559 2.367 -2.214 1.00 0.00 O ATOM 0 H ASN A 13 -6.358 0.253 -5.249 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.431 2.114 -4.680 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.606 0.051 -4.704 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.995 1.603 -3.989 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.224 3.388 -7.166 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.684 3.451 -5.485 1.00 0.00 H new TER 227 ASN A 13