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=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.647 -2.598 -1.910 1.00 0.00 N ATOM 2 CA GLU A 1 -7.833 -1.291 -1.243 1.00 0.00 C ATOM 3 C GLU A 1 -7.023 -0.234 -2.032 1.00 0.00 C ATOM 4 O GLU A 1 -5.794 -0.227 -1.951 1.00 0.00 O ATOM 5 CB GLU A 1 -7.400 -1.399 0.245 1.00 0.00 C ATOM 6 CG GLU A 1 -7.688 -0.137 1.089 1.00 0.00 C ATOM 7 CD GLU A 1 -7.111 -0.223 2.504 1.00 0.00 C ATOM 8 OE1 GLU A 1 -7.791 -0.765 3.404 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.975 0.254 2.722 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.182 -3.328 -1.398 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.990 -2.540 -2.890 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.637 -2.846 -1.911 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.879 -0.986 -1.240 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.911 -2.248 0.698 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.332 -1.611 0.285 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.271 0.735 0.584 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.766 0.015 1.150 1.00 0.00 H new ATOM 17 N LEU A 2 -7.714 0.688 -2.732 1.00 0.00 N ATOM 18 CA LEU A 2 -7.070 1.816 -3.480 1.00 0.00 C ATOM 19 C LEU A 2 -6.071 2.713 -2.674 1.00 0.00 C ATOM 20 O LEU A 2 -5.026 3.074 -3.219 1.00 0.00 O ATOM 21 CB LEU A 2 -8.203 2.650 -4.152 1.00 0.00 C ATOM 22 CG LEU A 2 -7.792 3.777 -5.145 1.00 0.00 C ATOM 23 CD1 LEU A 2 -7.082 3.248 -6.408 1.00 0.00 C ATOM 24 CD2 LEU A 2 -9.019 4.620 -5.546 1.00 0.00 C ATOM 0 H LEU A 2 -8.732 0.683 -2.802 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.411 1.364 -4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.856 1.958 -4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.798 3.104 -3.360 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.072 4.401 -4.615 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.823 4.084 -7.057 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.174 2.718 -6.120 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.746 2.568 -6.941 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.712 5.402 -6.240 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.759 3.980 -6.025 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.454 5.075 -4.656 1.00 0.00 H new ATOM 36 N LEU A 3 -6.378 3.042 -1.401 1.00 0.00 N ATOM 37 CA LEU A 3 -5.511 3.855 -0.501 1.00 0.00 C ATOM 38 C LEU A 3 -4.041 3.337 -0.347 1.00 0.00 C ATOM 39 O LEU A 3 -3.109 4.094 -0.637 1.00 0.00 O ATOM 40 CB LEU A 3 -6.187 4.002 0.902 1.00 0.00 C ATOM 41 CG LEU A 3 -7.502 4.820 1.084 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.351 6.305 0.708 1.00 0.00 C ATOM 43 CD2 LEU A 3 -8.748 4.200 0.419 1.00 0.00 C ATOM 0 H LEU A 3 -7.248 2.749 -0.956 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.418 4.826 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.386 2.994 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.445 4.441 1.568 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.683 4.768 2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.302 6.817 0.857 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.589 6.764 1.338 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.055 6.387 -0.338 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.613 4.839 0.599 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.581 4.110 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.932 3.212 0.841 1.00 0.00 H new ATOM 55 N GLU A 4 -3.844 2.077 0.099 1.00 0.00 N ATOM 56 CA GLU A 4 -2.496 1.495 0.353 1.00 0.00 C ATOM 57 C GLU A 4 -2.026 0.623 -0.851 1.00 0.00 C ATOM 58 O GLU A 4 -1.062 1.002 -1.524 1.00 0.00 O ATOM 59 CB GLU A 4 -2.528 0.782 1.732 1.00 0.00 C ATOM 60 CG GLU A 4 -1.143 0.356 2.263 1.00 0.00 C ATOM 61 CD GLU A 4 -1.214 -0.252 3.665 1.00 0.00 C ATOM 62 OE1 GLU A 4 -1.395 -1.484 3.783 1.00 0.00 O ATOM 63 OE2 GLU A 4 -1.093 0.501 4.657 1.00 0.00 O ATOM 0 H GLU A 4 -4.609 1.431 0.294 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.729 2.267 0.420 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.994 1.446 2.460 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.162 -0.102 1.656 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.702 -0.369 1.578 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.482 1.222 2.279 1.00 0.00 H new ATOM 70 N LEU A 5 -2.716 -0.502 -1.151 1.00 0.00 N ATOM 71 CA LEU A 5 -2.508 -1.291 -2.401 1.00 0.00 C ATOM 72 C LEU A 5 -2.920 -0.476 -3.670 1.00 0.00 C ATOM 73 O LEU A 5 -3.792 0.396 -3.604 1.00 0.00 O ATOM 74 CB LEU A 5 -3.303 -2.626 -2.245 1.00 0.00 C ATOM 75 CG LEU A 5 -3.121 -3.719 -3.337 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.684 -4.275 -3.402 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.121 -4.874 -3.123 1.00 0.00 C ATOM 0 H LEU A 5 -3.432 -0.893 -0.539 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.452 -1.517 -2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.032 -3.065 -1.285 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.363 -2.379 -2.194 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.320 -3.233 -4.292 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.622 -5.033 -4.183 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.990 -3.465 -3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.423 -4.721 -2.442 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.977 -5.628 -3.897 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.954 -5.323 -2.144 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.139 -4.488 -3.177 1.00 0.00 H new ATOM 89 N ASP A 6 -2.256 -0.726 -4.816 1.00 0.00 N ATOM 90 CA ASP A 6 -2.435 0.068 -6.076 1.00 0.00 C ATOM 91 C ASP A 6 -1.569 1.366 -6.076 1.00 0.00 C ATOM 92 O ASP A 6 -0.697 1.514 -6.939 1.00 0.00 O ATOM 93 CB ASP A 6 -3.889 0.342 -6.578 1.00 0.00 C ATOM 94 CG ASP A 6 -4.816 -0.879 -6.669 1.00 0.00 C ATOM 95 OD1 ASP A 6 -4.754 -1.615 -7.679 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.611 -1.104 -5.729 1.00 0.00 O ATOM 0 H ASP A 6 -1.577 -1.482 -4.908 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.063 -0.626 -6.829 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.349 1.073 -5.913 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.830 0.802 -7.565 1.00 0.00 H new ATOM 101 N LYS A 7 -1.800 2.286 -5.112 1.00 0.00 N ATOM 102 CA LYS A 7 -1.006 3.535 -4.944 1.00 0.00 C ATOM 103 C LYS A 7 0.519 3.365 -4.649 1.00 0.00 C ATOM 104 O LYS A 7 1.301 4.157 -5.179 1.00 0.00 O ATOM 105 CB LYS A 7 -1.678 4.444 -3.860 1.00 0.00 C ATOM 106 CG LYS A 7 -2.288 5.762 -4.383 1.00 0.00 C ATOM 107 CD LYS A 7 -3.642 5.603 -5.101 1.00 0.00 C ATOM 108 CE LYS A 7 -4.198 6.942 -5.618 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.544 6.777 -6.197 1.00 0.00 N ATOM 0 H LYS A 7 -2.545 2.187 -4.423 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.024 4.005 -5.927 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.463 3.871 -3.367 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.934 4.685 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.415 6.446 -3.544 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.580 6.227 -5.069 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.527 4.914 -5.938 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.362 5.155 -4.416 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.238 7.662 -4.800 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.524 7.352 -6.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.891 7.697 -6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.500 6.109 -6.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.191 6.409 -5.471 1.00 0.00 H new ATOM 123 N TRP A 8 0.926 2.398 -3.798 1.00 0.00 N ATOM 124 CA TRP A 8 2.343 2.242 -3.350 1.00 0.00 C ATOM 125 C TRP A 8 3.089 0.946 -3.825 1.00 0.00 C ATOM 126 O TRP A 8 4.217 0.716 -3.377 1.00 0.00 O ATOM 127 CB TRP A 8 2.367 2.397 -1.792 1.00 0.00 C ATOM 128 CG TRP A 8 3.430 3.371 -1.272 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.257 4.768 -1.152 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.700 3.112 -0.786 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.391 5.391 -0.602 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.271 4.346 -0.374 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.423 1.902 -0.630 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.556 4.372 0.212 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.699 1.955 -0.068 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.250 3.168 0.359 1.00 0.00 C ATOM 0 H TRP A 8 0.293 1.704 -3.400 1.00 0.00 H new ATOM 0 HA TRP A 8 2.918 3.025 -3.844 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.386 2.735 -1.457 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.537 1.418 -1.344 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.361 5.294 -1.447 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.533 6.383 -0.414 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.995 0.960 -0.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.993 5.304 0.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.271 1.045 0.039 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.231 3.174 0.811 1.00 0.00 H new ATOM 147 N ALA A 9 2.527 0.118 -4.736 1.00 0.00 N ATOM 148 CA ALA A 9 3.112 -1.199 -5.112 1.00 0.00 C ATOM 149 C ALA A 9 4.392 -1.135 -6.000 1.00 0.00 C ATOM 150 O ALA A 9 5.432 -1.640 -5.564 1.00 0.00 O ATOM 151 CB ALA A 9 2.002 -2.078 -5.725 1.00 0.00 C ATOM 0 H ALA A 9 1.662 0.338 -5.230 1.00 0.00 H new ATOM 0 HA ALA A 9 3.486 -1.655 -4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.417 -3.046 -6.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.207 -2.222 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.597 -1.588 -6.610 1.00 0.00 H new ATOM 157 N SER A 10 4.326 -0.554 -7.219 1.00 0.00 N ATOM 158 CA SER A 10 5.463 -0.553 -8.185 1.00 0.00 C ATOM 159 C SER A 10 6.039 0.880 -8.408 1.00 0.00 C ATOM 160 O SER A 10 5.933 1.454 -9.498 1.00 0.00 O ATOM 161 CB SER A 10 4.947 -1.237 -9.476 1.00 0.00 C ATOM 162 OG SER A 10 6.003 -1.422 -10.411 1.00 0.00 O ATOM 0 H SER A 10 3.494 -0.075 -7.565 1.00 0.00 H new ATOM 0 HA SER A 10 6.315 -1.112 -7.799 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.502 -2.201 -9.228 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.161 -0.629 -9.925 1.00 0.00 H new ATOM 0 HG SER A 10 5.654 -1.857 -11.217 1.00 0.00 H new ATOM 168 N LEU A 11 6.635 1.459 -7.347 1.00 0.00 N ATOM 169 CA LEU A 11 7.158 2.857 -7.342 1.00 0.00 C ATOM 170 C LEU A 11 8.670 2.833 -6.892 1.00 0.00 C ATOM 171 O LEU A 11 9.350 1.804 -6.957 1.00 0.00 O ATOM 172 CB LEU A 11 6.226 3.723 -6.420 1.00 0.00 C ATOM 173 CG LEU A 11 4.838 4.212 -6.929 1.00 0.00 C ATOM 174 CD1 LEU A 11 3.762 3.114 -7.044 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.310 5.324 -5.993 1.00 0.00 C ATOM 0 H LEU A 11 6.772 0.975 -6.460 1.00 0.00 H new ATOM 0 HA LEU A 11 7.141 3.313 -8.332 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.050 3.148 -5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.793 4.609 -6.132 1.00 0.00 H new ATOM 0 HG LEU A 11 5.013 4.575 -7.942 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.832 3.552 -7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.098 2.347 -7.742 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.594 2.665 -6.065 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.338 5.667 -6.348 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.208 4.930 -4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.011 6.159 -5.989 1.00 0.00 H new ATOM 187 N TRP A 12 9.236 3.988 -6.480 1.00 0.00 N ATOM 188 CA TRP A 12 9.888 4.177 -5.142 1.00 0.00 C ATOM 189 C TRP A 12 10.677 2.994 -4.469 1.00 0.00 C ATOM 190 O TRP A 12 10.211 1.853 -4.411 1.00 0.00 O ATOM 191 CB TRP A 12 8.800 4.785 -4.197 1.00 0.00 C ATOM 192 CG TRP A 12 9.246 5.331 -2.832 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.556 4.535 -1.713 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.357 6.639 -2.392 1.00 0.00 C ATOM 195 NE1 TRP A 12 9.907 5.305 -0.594 1.00 0.00 N ATOM 196 CE2 TRP A 12 9.755 6.606 -1.029 1.00 0.00 C ATOM 197 CE3 TRP A 12 9.097 7.877 -3.031 1.00 0.00 C ATOM 198 CZ2 TRP A 12 9.887 7.809 -0.298 1.00 0.00 C ATOM 199 CZ3 TRP A 12 9.237 9.052 -2.289 1.00 0.00 C ATOM 200 CH2 TRP A 12 9.625 9.016 -0.942 1.00 0.00 C ATOM 0 H TRP A 12 9.260 4.826 -7.060 1.00 0.00 H new ATOM 0 HA TRP A 12 10.735 4.836 -5.331 1.00 0.00 H new ATOM 0 HB2 TRP A 12 8.307 5.595 -4.735 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.047 4.017 -4.018 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.527 3.455 -1.716 1.00 0.00 H new ATOM 0 HE1 TRP A 12 10.205 4.980 0.326 1.00 0.00 H new ATOM 0 HE3 TRP A 12 8.797 7.911 -4.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 10.185 7.792 0.740 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 9.043 10.004 -2.761 1.00 0.00 H new ATOM 0 HH2 TRP A 12 9.723 9.941 -0.394 1.00 0.00 H new ATOM 211 N ASN A 13 11.837 3.329 -3.872 1.00 0.00 N ATOM 212 CA ASN A 13 12.659 2.384 -3.066 1.00 0.00 C ATOM 213 C ASN A 13 12.330 2.494 -1.556 1.00 0.00 C ATOM 214 O ASN A 13 12.632 3.532 -0.924 1.00 0.00 O ATOM 215 CB ASN A 13 14.171 2.551 -3.385 1.00 0.00 C ATOM 216 CG ASN A 13 14.822 3.936 -3.133 1.00 0.00 C ATOM 217 OD1 ASN A 13 14.540 4.911 -3.826 1.00 0.00 O ATOM 218 ND2 ASN A 13 15.665 4.060 -2.120 1.00 0.00 N ATOM 219 OXT ASN A 13 11.685 1.565 -1.017 1.00 0.00 O ATOM 0 H ASN A 13 12.238 4.265 -3.931 1.00 0.00 H new ATOM 0 HA ASN A 13 12.398 1.365 -3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.719 1.813 -2.799 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.320 2.298 -4.435 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.083 4.967 -1.912 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.897 3.249 -1.547 1.00 0.00 H new TER 226 ASN A 13