USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.490 -5.193 -2.612 1.00 0.00 N ATOM 2 CA GLU A 1 -7.904 -4.368 -1.534 1.00 0.00 C ATOM 3 C GLU A 1 -7.508 -2.986 -2.115 1.00 0.00 C ATOM 4 O GLU A 1 -6.681 -2.903 -3.031 1.00 0.00 O ATOM 5 CB GLU A 1 -6.705 -5.122 -0.894 1.00 0.00 C ATOM 6 CG GLU A 1 -6.112 -4.438 0.359 1.00 0.00 C ATOM 7 CD GLU A 1 -4.873 -5.152 0.901 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.022 -6.083 1.725 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.744 -4.785 0.509 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.759 -6.123 -2.231 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.333 -4.718 -2.993 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.791 -5.319 -3.372 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.629 -4.194 -0.739 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.027 -6.128 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.918 -5.228 -1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.853 -3.408 0.115 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.872 -4.399 1.139 1.00 0.00 H new ATOM 17 N LEU A 2 -8.061 -1.904 -1.531 1.00 0.00 N ATOM 18 CA LEU A 2 -7.666 -0.509 -1.874 1.00 0.00 C ATOM 19 C LEU A 2 -6.469 -0.095 -0.955 1.00 0.00 C ATOM 20 O LEU A 2 -5.406 -0.711 -1.079 1.00 0.00 O ATOM 21 CB LEU A 2 -8.961 0.369 -1.899 1.00 0.00 C ATOM 22 CG LEU A 2 -8.834 1.797 -2.507 1.00 0.00 C ATOM 23 CD1 LEU A 2 -8.555 1.787 -4.024 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.104 2.623 -2.216 1.00 0.00 C ATOM 0 H LEU A 2 -8.786 -1.963 -0.816 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.257 -0.371 -2.875 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.726 -0.171 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.324 0.467 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.972 2.259 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.477 2.812 -4.386 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.620 1.262 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.370 1.280 -4.541 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.998 3.618 -2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.969 2.127 -2.656 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.243 2.708 -1.138 1.00 0.00 H new ATOM 36 N LEU A 3 -6.618 0.917 -0.068 1.00 0.00 N ATOM 37 CA LEU A 3 -5.558 1.440 0.846 1.00 0.00 C ATOM 38 C LEU A 3 -4.091 1.512 0.294 1.00 0.00 C ATOM 39 O LEU A 3 -3.814 2.369 -0.552 1.00 0.00 O ATOM 40 CB LEU A 3 -5.787 1.056 2.349 1.00 0.00 C ATOM 41 CG LEU A 3 -6.156 -0.397 2.773 1.00 0.00 C ATOM 42 CD1 LEU A 3 -5.075 -1.450 2.474 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.496 -0.440 4.278 1.00 0.00 C ATOM 0 H LEU A 3 -7.504 1.411 0.040 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.714 2.519 0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.876 1.320 2.885 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.578 1.706 2.725 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.019 -0.661 2.163 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.421 -2.430 2.803 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.879 -1.476 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.159 -1.191 3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.753 -1.460 4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.634 -0.107 4.856 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.342 0.217 4.479 1.00 0.00 H new ATOM 55 N GLU A 4 -3.181 0.620 0.731 1.00 0.00 N ATOM 56 CA GLU A 4 -1.762 0.600 0.270 1.00 0.00 C ATOM 57 C GLU A 4 -1.490 -0.008 -1.146 1.00 0.00 C ATOM 58 O GLU A 4 -0.651 0.543 -1.860 1.00 0.00 O ATOM 59 CB GLU A 4 -0.833 0.029 1.383 1.00 0.00 C ATOM 60 CG GLU A 4 -0.995 -1.445 1.838 1.00 0.00 C ATOM 61 CD GLU A 4 -0.269 -2.491 0.982 1.00 0.00 C ATOM 62 OE1 GLU A 4 0.975 -2.419 0.860 1.00 0.00 O ATOM 63 OE2 GLU A 4 -0.937 -3.400 0.442 1.00 0.00 O ATOM 0 H GLU A 4 -3.399 -0.108 1.411 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.507 1.646 0.103 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.196 0.154 1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.957 0.658 2.265 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.637 -1.530 2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.058 -1.687 1.850 1.00 0.00 H new ATOM 70 N LEU A 5 -2.163 -1.115 -1.533 1.00 0.00 N ATOM 71 CA LEU A 5 -1.847 -1.935 -2.744 1.00 0.00 C ATOM 72 C LEU A 5 -1.520 -1.185 -4.079 1.00 0.00 C ATOM 73 O LEU A 5 -0.376 -1.247 -4.542 1.00 0.00 O ATOM 74 CB LEU A 5 -3.005 -2.973 -2.912 1.00 0.00 C ATOM 75 CG LEU A 5 -2.808 -4.072 -3.999 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.801 -5.151 -3.560 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.151 -4.711 -4.400 1.00 0.00 C ATOM 0 H LEU A 5 -2.958 -1.478 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.884 -2.406 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.161 -3.467 -1.953 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.920 -2.427 -3.142 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.391 -3.575 -4.875 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.697 -5.895 -4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.833 -4.688 -3.367 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.159 -5.635 -2.651 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.979 -5.473 -5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.612 -5.169 -3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.814 -3.944 -4.800 1.00 0.00 H new ATOM 89 N ASP A 6 -2.519 -0.521 -4.696 1.00 0.00 N ATOM 90 CA ASP A 6 -2.395 0.081 -6.054 1.00 0.00 C ATOM 91 C ASP A 6 -1.450 1.321 -6.062 1.00 0.00 C ATOM 92 O ASP A 6 -0.387 1.285 -6.689 1.00 0.00 O ATOM 93 CB ASP A 6 -3.837 0.354 -6.573 1.00 0.00 C ATOM 94 CG ASP A 6 -3.929 0.802 -8.038 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.003 -0.069 -8.933 1.00 0.00 O ATOM 96 OD2 ASP A 6 -3.932 2.026 -8.297 1.00 0.00 O ATOM 0 H ASP A 6 -3.437 -0.383 -4.273 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.907 -0.605 -6.747 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.429 -0.553 -6.449 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.293 1.120 -5.946 1.00 0.00 H new ATOM 101 N LYS A 7 -1.840 2.364 -5.305 1.00 0.00 N ATOM 102 CA LYS A 7 -1.010 3.543 -4.945 1.00 0.00 C ATOM 103 C LYS A 7 0.503 3.313 -4.683 1.00 0.00 C ATOM 104 O LYS A 7 1.312 3.906 -5.405 1.00 0.00 O ATOM 105 CB LYS A 7 -1.681 4.216 -3.709 1.00 0.00 C ATOM 106 CG LYS A 7 -3.018 4.943 -3.967 1.00 0.00 C ATOM 107 CD LYS A 7 -2.849 6.246 -4.768 1.00 0.00 C ATOM 108 CE LYS A 7 -4.164 7.020 -4.924 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.939 8.275 -5.660 1.00 0.00 N ATOM 0 H LYS A 7 -2.778 2.416 -4.909 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.992 4.173 -5.834 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.849 3.450 -2.952 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.978 4.933 -3.286 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.690 4.276 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.493 5.169 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.115 6.881 -4.271 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.451 6.012 -5.755 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.893 6.407 -5.453 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.584 7.238 -3.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.839 8.787 -5.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.259 8.866 -5.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.559 8.060 -6.604 1.00 0.00 H new ATOM 123 N TRP A 8 0.877 2.474 -3.690 1.00 0.00 N ATOM 124 CA TRP A 8 2.308 2.220 -3.371 1.00 0.00 C ATOM 125 C TRP A 8 2.881 0.909 -3.979 1.00 0.00 C ATOM 126 O TRP A 8 3.476 0.065 -3.303 1.00 0.00 O ATOM 127 CB TRP A 8 2.599 2.503 -1.855 1.00 0.00 C ATOM 128 CG TRP A 8 3.757 3.507 -1.712 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.661 4.848 -2.159 1.00 0.00 C ATOM 130 CD2 TRP A 8 5.109 3.212 -1.717 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.917 5.376 -2.501 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.800 4.338 -2.236 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.795 1.991 -1.485 1.00 0.00 C ATOM 134 CZ2 TRP A 8 7.173 4.236 -2.571 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.160 1.934 -1.773 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.834 3.031 -2.316 1.00 0.00 C ATOM 0 H TRP A 8 0.219 1.965 -3.100 1.00 0.00 H new ATOM 0 HA TRP A 8 2.914 2.951 -3.906 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.704 2.898 -1.374 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.850 1.573 -1.346 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.734 5.398 -2.228 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.131 6.306 -2.861 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.274 1.128 -1.096 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.697 5.070 -3.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.706 1.024 -1.572 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.886 2.946 -2.543 1.00 0.00 H new ATOM 147 N ALA A 9 2.803 0.857 -5.320 1.00 0.00 N ATOM 148 CA ALA A 9 3.865 0.277 -6.175 1.00 0.00 C ATOM 149 C ALA A 9 4.429 1.309 -7.221 1.00 0.00 C ATOM 150 O ALA A 9 4.857 0.882 -8.296 1.00 0.00 O ATOM 151 CB ALA A 9 3.247 -0.978 -6.833 1.00 0.00 C ATOM 0 H ALA A 9 2.005 1.214 -5.846 1.00 0.00 H new ATOM 0 HA ALA A 9 4.739 0.006 -5.583 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.986 -1.452 -7.479 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.939 -1.680 -6.059 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.380 -0.688 -7.426 1.00 0.00 H new ATOM 157 N SER A 10 4.482 2.639 -6.923 1.00 0.00 N ATOM 158 CA SER A 10 4.972 3.673 -7.877 1.00 0.00 C ATOM 159 C SER A 10 6.253 4.382 -7.350 1.00 0.00 C ATOM 160 O SER A 10 7.333 3.864 -7.637 1.00 0.00 O ATOM 161 CB SER A 10 3.826 4.594 -8.364 1.00 0.00 C ATOM 162 OG SER A 10 4.293 5.472 -9.383 1.00 0.00 O ATOM 0 H SER A 10 4.189 3.020 -6.023 1.00 0.00 H new ATOM 0 HA SER A 10 5.310 3.183 -8.790 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.003 3.990 -8.745 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.436 5.173 -7.527 1.00 0.00 H new ATOM 0 HG SER A 10 3.558 6.047 -9.682 1.00 0.00 H new ATOM 168 N LEU A 11 6.184 5.567 -6.691 1.00 0.00 N ATOM 169 CA LEU A 11 7.138 6.689 -6.982 1.00 0.00 C ATOM 170 C LEU A 11 8.675 6.405 -7.057 1.00 0.00 C ATOM 171 O LEU A 11 9.289 6.832 -8.041 1.00 0.00 O ATOM 172 CB LEU A 11 6.845 7.996 -6.178 1.00 0.00 C ATOM 173 CG LEU A 11 5.503 8.775 -6.371 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.910 8.741 -7.797 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.432 8.403 -5.329 1.00 0.00 C ATOM 0 H LEU A 11 5.496 5.777 -5.968 1.00 0.00 H new ATOM 0 HA LEU A 11 6.885 6.836 -8.032 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.919 7.744 -5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.654 8.694 -6.396 1.00 0.00 H new ATOM 0 HG LEU A 11 5.803 9.809 -6.204 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.981 9.312 -7.819 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.621 9.179 -8.497 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.708 7.709 -8.083 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.525 8.978 -5.518 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.208 7.339 -5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.803 8.629 -4.329 1.00 0.00 H new ATOM 187 N TRP A 12 9.285 5.660 -6.111 1.00 0.00 N ATOM 188 CA TRP A 12 10.538 4.898 -6.401 1.00 0.00 C ATOM 189 C TRP A 12 10.248 3.380 -6.237 1.00 0.00 C ATOM 190 O TRP A 12 9.870 2.920 -5.155 1.00 0.00 O ATOM 191 CB TRP A 12 11.812 5.392 -5.666 1.00 0.00 C ATOM 192 CG TRP A 12 11.790 5.563 -4.141 1.00 0.00 C ATOM 193 CD1 TRP A 12 12.057 4.565 -3.182 1.00 0.00 C ATOM 194 CD2 TRP A 12 11.678 6.743 -3.428 1.00 0.00 C ATOM 195 NE1 TRP A 12 12.103 5.093 -1.877 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.873 6.449 -2.057 1.00 0.00 C ATOM 197 CE3 TRP A 12 11.484 8.083 -3.856 1.00 0.00 C ATOM 198 CZ2 TRP A 12 11.881 7.493 -1.100 1.00 0.00 C ATOM 199 CZ3 TRP A 12 11.487 9.094 -2.894 1.00 0.00 C ATOM 200 CH2 TRP A 12 11.683 8.805 -1.539 1.00 0.00 C ATOM 0 H TRP A 12 8.945 5.564 -5.154 1.00 0.00 H new ATOM 0 HA TRP A 12 10.811 5.097 -7.437 1.00 0.00 H new ATOM 0 HB2 TRP A 12 12.616 4.696 -5.904 1.00 0.00 H new ATOM 0 HB3 TRP A 12 12.085 6.355 -6.098 1.00 0.00 H new ATOM 0 HD1 TRP A 12 12.208 3.522 -3.419 1.00 0.00 H new ATOM 0 HE1 TRP A 12 12.267 4.594 -1.003 1.00 0.00 H new ATOM 0 HE3 TRP A 12 11.338 8.314 -4.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 12.037 7.280 -0.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 11.335 10.118 -3.201 1.00 0.00 H new ATOM 0 HH2 TRP A 12 11.681 9.610 -0.819 1.00 0.00 H new ATOM 211 N ASN A 13 10.399 2.635 -7.355 1.00 0.00 N ATOM 212 CA ASN A 13 10.023 1.202 -7.499 1.00 0.00 C ATOM 213 C ASN A 13 8.517 0.904 -7.282 1.00 0.00 C ATOM 214 O ASN A 13 8.054 0.843 -6.122 1.00 0.00 O ATOM 215 CB ASN A 13 11.019 0.173 -6.891 1.00 0.00 C ATOM 216 CG ASN A 13 11.151 0.104 -5.356 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.302 -0.454 -4.663 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.247 0.604 -4.805 1.00 0.00 N ATOM 219 OXT ASN A 13 7.774 0.857 -8.287 1.00 0.00 O ATOM 0 H ASN A 13 10.798 3.022 -8.210 1.00 0.00 H new ATOM 0 HA ASN A 13 10.156 1.017 -8.565 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.732 -0.817 -7.245 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.007 0.384 -7.301 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.392 0.528 -3.798 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.946 1.065 -5.388 1.00 0.00 H new TER 226 ASN A 13