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 68:sc= 0.00227 USER MOD Single : A 13 ASN : amide:sc= -0.149 X(o=-0.15,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 4.059 9.607 4.074 1.00 0.00 N ATOM 2 CA GLU A 1 4.096 8.214 4.590 1.00 0.00 C ATOM 3 C GLU A 1 5.160 7.389 3.874 1.00 0.00 C ATOM 4 O GLU A 1 6.188 7.043 4.456 1.00 0.00 O ATOM 5 CB GLU A 1 2.716 7.584 4.391 1.00 0.00 C ATOM 6 CG GLU A 1 1.699 8.005 5.440 1.00 0.00 C ATOM 7 CD GLU A 1 0.407 8.514 4.831 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.434 7.678 4.439 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.237 9.748 4.746 1.00 0.00 O ATOM 0 H1 GLU A 1 3.326 10.145 4.579 1.00 0.00 H new ATOM 0 H2 GLU A 1 4.984 10.057 4.224 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.841 9.595 3.057 1.00 0.00 H new ATOM 0 HA GLU A 1 4.352 8.231 5.649 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.341 7.855 3.404 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.815 6.499 4.408 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.481 7.157 6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.132 8.784 6.068 1.00 0.00 H new ATOM 18 N LEU A 2 4.906 7.076 2.607 1.00 0.00 N ATOM 19 CA LEU A 2 5.843 6.292 1.811 1.00 0.00 C ATOM 20 C LEU A 2 6.075 4.920 2.438 1.00 0.00 C ATOM 21 O LEU A 2 7.196 4.412 2.447 1.00 0.00 O ATOM 22 CB LEU A 2 7.173 7.038 1.672 1.00 0.00 C ATOM 23 CG LEU A 2 7.760 7.059 0.259 1.00 0.00 C ATOM 24 CD1 LEU A 2 8.450 8.387 -0.014 1.00 0.00 C ATOM 25 CD2 LEU A 2 8.732 5.904 0.070 1.00 0.00 C ATOM 0 H LEU A 2 4.059 7.353 2.110 1.00 0.00 H new ATOM 0 HA LEU A 2 5.411 6.148 0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.032 8.066 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.900 6.582 2.344 1.00 0.00 H new ATOM 0 HG LEU A 2 6.944 6.944 -0.454 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.861 8.383 -1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.728 9.198 0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.256 8.533 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.140 5.934 -0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.544 5.990 0.792 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.209 4.960 0.222 1.00 0.00 H new ATOM 37 N LEU A 3 5.008 4.327 2.962 1.00 0.00 N ATOM 38 CA LEU A 3 5.095 3.014 3.591 1.00 0.00 C ATOM 39 C LEU A 3 5.445 1.940 2.566 1.00 0.00 C ATOM 40 O LEU A 3 5.121 2.066 1.385 1.00 0.00 O ATOM 41 CB LEU A 3 3.774 2.667 4.280 1.00 0.00 C ATOM 42 CG LEU A 3 3.602 3.252 5.683 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.162 3.105 6.149 1.00 0.00 C ATOM 44 CD2 LEU A 3 4.552 2.579 6.661 1.00 0.00 C ATOM 0 H LEU A 3 4.073 4.734 2.964 1.00 0.00 H new ATOM 0 HA LEU A 3 5.888 3.049 4.338 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.953 3.016 3.654 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.688 1.582 4.342 1.00 0.00 H new ATOM 0 HG LEU A 3 3.844 4.314 5.646 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.058 3.527 7.149 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.501 3.634 5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.893 2.049 6.171 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.416 3.008 7.654 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.342 1.510 6.695 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.580 2.736 6.336 1.00 0.00 H new ATOM 56 N GLU A 4 6.110 0.885 3.025 1.00 0.00 N ATOM 57 CA GLU A 4 6.506 -0.211 2.149 1.00 0.00 C ATOM 58 C GLU A 4 5.393 -1.249 2.028 1.00 0.00 C ATOM 59 O GLU A 4 5.325 -1.986 1.045 1.00 0.00 O ATOM 60 CB GLU A 4 7.782 -0.872 2.673 1.00 0.00 C ATOM 61 CG GLU A 4 8.967 0.076 2.757 1.00 0.00 C ATOM 62 CD GLU A 4 9.258 0.763 1.437 1.00 0.00 C ATOM 63 OE1 GLU A 4 8.847 0.228 0.386 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.896 1.837 1.454 1.00 0.00 O ATOM 0 H GLU A 4 6.386 0.766 4.000 1.00 0.00 H new ATOM 0 HA GLU A 4 6.697 0.202 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.587 -1.286 3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.041 -1.708 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.771 0.830 3.519 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.849 -0.479 3.076 1.00 0.00 H new ATOM 71 N LEU A 5 4.523 -1.304 3.033 1.00 0.00 N ATOM 72 CA LEU A 5 3.417 -2.256 3.034 1.00 0.00 C ATOM 73 C LEU A 5 2.192 -1.697 2.310 1.00 0.00 C ATOM 74 O LEU A 5 1.119 -2.298 2.339 1.00 0.00 O ATOM 75 CB LEU A 5 3.046 -2.635 4.465 1.00 0.00 C ATOM 76 CG LEU A 5 2.767 -1.442 5.371 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.309 -1.423 5.806 1.00 0.00 C ATOM 78 CD2 LEU A 5 3.690 -1.455 6.582 1.00 0.00 C ATOM 0 H LEU A 5 4.563 -0.702 3.855 1.00 0.00 H new ATOM 0 HA LEU A 5 3.748 -3.146 2.498 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.164 -3.275 4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.856 -3.223 4.896 1.00 0.00 H new ATOM 0 HG LEU A 5 2.964 -0.533 4.803 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.133 -0.563 6.452 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.668 -1.354 4.927 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.080 -2.339 6.351 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.473 -0.594 7.214 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.532 -2.372 7.150 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.727 -1.408 6.250 1.00 0.00 H new ATOM 90 N ASP A 6 2.357 -0.549 1.661 1.00 0.00 N ATOM 91 CA ASP A 6 1.261 0.080 0.932 1.00 0.00 C ATOM 92 C ASP A 6 1.170 -0.444 -0.502 1.00 0.00 C ATOM 93 O ASP A 6 0.408 0.084 -1.313 1.00 0.00 O ATOM 94 CB ASP A 6 1.438 1.599 0.920 1.00 0.00 C ATOM 95 CG ASP A 6 0.718 2.274 2.072 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.024 1.945 3.237 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.152 3.130 1.808 1.00 0.00 O ATOM 0 H ASP A 6 3.238 -0.036 1.625 1.00 0.00 H new ATOM 0 HA ASP A 6 0.333 -0.172 1.444 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.500 1.839 0.969 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.064 1.998 -0.023 1.00 0.00 H new ATOM 102 N LYS A 7 1.947 -1.479 -0.814 1.00 0.00 N ATOM 103 CA LYS A 7 1.944 -2.056 -2.153 1.00 0.00 C ATOM 104 C LYS A 7 0.657 -2.828 -2.420 1.00 0.00 C ATOM 105 O LYS A 7 0.274 -3.039 -3.571 1.00 0.00 O ATOM 106 CB LYS A 7 3.153 -2.975 -2.341 1.00 0.00 C ATOM 107 CG LYS A 7 3.207 -4.120 -1.344 1.00 0.00 C ATOM 108 CD LYS A 7 4.434 -4.995 -1.561 1.00 0.00 C ATOM 109 CE LYS A 7 5.281 -5.096 -0.302 1.00 0.00 C ATOM 110 NZ LYS A 7 4.776 -6.146 0.626 1.00 0.00 N ATOM 0 H LYS A 7 2.584 -1.933 -0.159 1.00 0.00 H new ATOM 0 HA LYS A 7 2.004 -1.236 -2.868 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.134 -3.384 -3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.065 -2.384 -2.253 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.219 -3.720 -0.330 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.306 -4.726 -1.436 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.120 -5.992 -1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.035 -4.585 -2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.312 -5.319 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.288 -4.133 0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.381 -6.182 1.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.801 -5.920 0.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.793 -7.069 0.148 1.00 0.00 H new ATOM 124 N TRP A 8 -0.003 -3.244 -1.351 1.00 0.00 N ATOM 125 CA TRP A 8 -1.250 -3.993 -1.465 1.00 0.00 C ATOM 126 C TRP A 8 -2.454 -3.057 -1.561 1.00 0.00 C ATOM 127 O TRP A 8 -3.552 -3.479 -1.924 1.00 0.00 O ATOM 128 CB TRP A 8 -1.410 -4.950 -0.278 1.00 0.00 C ATOM 129 CG TRP A 8 -1.807 -4.274 1.003 1.00 0.00 C ATOM 130 CD1 TRP A 8 -1.505 -2.999 1.388 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.578 -4.844 2.067 1.00 0.00 C ATOM 132 NE1 TRP A 8 -2.043 -2.742 2.626 1.00 0.00 N ATOM 133 CE2 TRP A 8 -2.706 -3.858 3.063 1.00 0.00 C ATOM 134 CE3 TRP A 8 -3.175 -6.091 2.273 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -3.405 -4.082 4.247 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -3.869 -6.312 3.448 1.00 0.00 C ATOM 137 CH2 TRP A 8 -3.979 -5.312 4.422 1.00 0.00 C ATOM 0 H TRP A 8 0.302 -3.077 -0.392 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.206 -4.577 -2.384 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.160 -5.700 -0.528 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.470 -5.479 -0.122 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.928 -2.296 0.805 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.962 -1.863 3.137 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.095 -6.868 1.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -3.491 -3.313 5.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -4.334 -7.272 3.618 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.528 -5.515 5.330 1.00 0.00 H new ATOM 148 N ALA A 9 -2.239 -1.789 -1.235 1.00 0.00 N ATOM 149 CA ALA A 9 -3.304 -0.795 -1.284 1.00 0.00 C ATOM 150 C ALA A 9 -3.417 -0.173 -2.673 1.00 0.00 C ATOM 151 O ALA A 9 -4.494 0.257 -3.085 1.00 0.00 O ATOM 152 CB ALA A 9 -3.065 0.283 -0.237 1.00 0.00 C ATOM 0 H ALA A 9 -1.336 -1.424 -0.933 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.246 -1.298 -1.066 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.867 1.020 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.046 -0.170 0.754 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.111 0.773 -0.431 1.00 0.00 H new ATOM 158 N SER A 10 -2.298 -0.126 -3.390 1.00 0.00 N ATOM 159 CA SER A 10 -2.272 0.447 -4.731 1.00 0.00 C ATOM 160 C SER A 10 -2.945 -0.473 -5.748 1.00 0.00 C ATOM 161 O SER A 10 -3.151 -0.090 -6.900 1.00 0.00 O ATOM 162 CB SER A 10 -0.830 0.728 -5.159 1.00 0.00 C ATOM 163 OG SER A 10 -0.189 1.602 -4.246 1.00 0.00 O ATOM 0 H SER A 10 -1.398 -0.478 -3.064 1.00 0.00 H new ATOM 0 HA SER A 10 -2.830 1.383 -4.701 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.276 -0.209 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.822 1.169 -6.156 1.00 0.00 H new ATOM 0 HG SER A 10 -0.058 1.143 -3.390 1.00 0.00 H new ATOM 169 N LEU A 11 -3.288 -1.685 -5.322 1.00 0.00 N ATOM 170 CA LEU A 11 -3.938 -2.646 -6.206 1.00 0.00 C ATOM 171 C LEU A 11 -5.409 -2.298 -6.416 1.00 0.00 C ATOM 172 O LEU A 11 -6.059 -2.824 -7.320 1.00 0.00 O ATOM 173 CB LEU A 11 -3.809 -4.062 -5.641 1.00 0.00 C ATOM 174 CG LEU A 11 -2.432 -4.407 -5.072 1.00 0.00 C ATOM 175 CD1 LEU A 11 -2.443 -5.796 -4.452 1.00 0.00 C ATOM 176 CD2 LEU A 11 -1.370 -4.315 -6.158 1.00 0.00 C ATOM 0 H LEU A 11 -3.127 -2.024 -4.373 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.437 -2.601 -7.173 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.553 -4.193 -4.856 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.049 -4.775 -6.430 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.191 -3.685 -4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.455 -6.024 -4.052 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.177 -5.829 -3.646 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.706 -6.532 -5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.396 -4.563 -5.736 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.608 -5.014 -6.959 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.345 -3.301 -6.557 1.00 0.00 H new ATOM 188 N TRP A 12 -5.922 -1.406 -5.580 1.00 0.00 N ATOM 189 CA TRP A 12 -7.314 -0.975 -5.668 1.00 0.00 C ATOM 190 C TRP A 12 -7.634 0.050 -4.584 1.00 0.00 C ATOM 191 O TRP A 12 -8.718 0.035 -4.001 1.00 0.00 O ATOM 192 CB TRP A 12 -8.258 -2.174 -5.542 1.00 0.00 C ATOM 193 CG TRP A 12 -9.582 -1.956 -6.208 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.818 -2.170 -5.667 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.804 -1.478 -7.540 1.00 0.00 C ATOM 196 NE1 TRP A 12 -11.794 -1.855 -6.581 1.00 0.00 N ATOM 197 CE2 TRP A 12 -11.197 -1.428 -7.738 1.00 0.00 C ATOM 198 CE3 TRP A 12 -8.961 -1.087 -8.584 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -11.763 -1.002 -8.937 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -9.524 -0.665 -9.773 1.00 0.00 C ATOM 201 CH2 TRP A 12 -10.914 -0.625 -9.942 1.00 0.00 C ATOM 0 H TRP A 12 -5.393 -0.963 -4.828 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.460 -0.510 -6.643 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.780 -3.052 -5.977 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.421 -2.390 -4.486 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.001 -2.534 -4.667 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.799 -1.927 -6.424 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.888 -1.114 -8.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.834 -0.970 -9.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.881 -0.361 -10.586 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.324 -0.290 -10.884 1.00 0.00 H new ATOM 212 N ASN A 13 -6.683 0.940 -4.319 1.00 0.00 N ATOM 213 CA ASN A 13 -6.864 1.972 -3.305 1.00 0.00 C ATOM 214 C ASN A 13 -7.108 1.350 -1.934 1.00 0.00 C ATOM 215 O ASN A 13 -6.122 1.133 -1.199 1.00 0.00 O ATOM 216 CB ASN A 13 -8.034 2.885 -3.678 1.00 0.00 C ATOM 217 CG ASN A 13 -7.630 3.975 -4.650 1.00 0.00 C ATOM 218 OD1 ASN A 13 -8.210 4.108 -5.728 1.00 0.00 O ATOM 219 ND2 ASN A 13 -6.632 4.765 -4.272 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.284 1.085 -1.607 1.00 0.00 O ATOM 0 H ASN A 13 -5.780 0.967 -4.792 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.950 2.564 -3.259 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.832 2.287 -4.118 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.439 3.340 -2.774 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.318 5.518 -4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.180 4.619 -3.370 1.00 0.00 H new TER 227 ASN A 13