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 4.322 -3.368 -11.137 1.00 0.00 N ATOM 2 CA GLU A 1 4.165 -4.797 -11.455 1.00 0.00 C ATOM 3 C GLU A 1 2.660 -5.145 -11.387 1.00 0.00 C ATOM 4 O GLU A 1 2.044 -5.075 -10.318 1.00 0.00 O ATOM 5 CB GLU A 1 5.057 -5.655 -10.537 1.00 0.00 C ATOM 6 CG GLU A 1 5.188 -7.130 -10.961 1.00 0.00 C ATOM 7 CD GLU A 1 6.182 -7.919 -10.108 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.779 -8.464 -9.054 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.373 -7.995 -10.482 1.00 0.00 O ATOM 0 H1 GLU A 1 5.329 -3.112 -11.177 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.792 -2.798 -11.827 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.956 -3.183 -10.182 1.00 0.00 H new ATOM 0 HA GLU A 1 4.505 -5.020 -12.466 1.00 0.00 H new ATOM 0 HB2 GLU A 1 6.052 -5.211 -10.503 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.656 -5.617 -9.524 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.210 -7.606 -10.900 1.00 0.00 H new ATOM 0 HG3 GLU A 1 5.500 -7.174 -12.004 1.00 0.00 H new ATOM 17 N LEU A 2 2.075 -5.518 -12.562 1.00 0.00 N ATOM 18 CA LEU A 2 0.612 -5.826 -12.731 1.00 0.00 C ATOM 19 C LEU A 2 -0.336 -4.683 -12.216 1.00 0.00 C ATOM 20 O LEU A 2 -0.681 -4.672 -11.029 1.00 0.00 O ATOM 21 CB LEU A 2 0.299 -7.247 -12.161 1.00 0.00 C ATOM 22 CG LEU A 2 -1.144 -7.804 -12.367 1.00 0.00 C ATOM 23 CD1 LEU A 2 -1.532 -7.982 -13.857 1.00 0.00 C ATOM 24 CD2 LEU A 2 -1.298 -9.144 -11.628 1.00 0.00 C ATOM 0 H LEU A 2 2.604 -5.616 -13.428 1.00 0.00 H new ATOM 0 HA LEU A 2 0.388 -5.856 -13.797 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.999 -7.951 -12.611 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.504 -7.233 -11.091 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.824 -7.059 -11.954 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.547 -8.372 -13.924 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -1.479 -7.019 -14.364 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.843 -8.680 -14.332 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.308 -9.527 -11.776 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.577 -9.861 -12.020 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.119 -8.995 -10.563 1.00 0.00 H new ATOM 36 N LEU A 3 -0.726 -3.717 -13.091 1.00 0.00 N ATOM 37 CA LEU A 3 -1.373 -2.408 -12.709 1.00 0.00 C ATOM 38 C LEU A 3 -1.106 -1.800 -11.288 1.00 0.00 C ATOM 39 O LEU A 3 -2.053 -1.554 -10.537 1.00 0.00 O ATOM 40 CB LEU A 3 -2.856 -2.343 -13.177 1.00 0.00 C ATOM 41 CG LEU A 3 -4.009 -3.160 -12.505 1.00 0.00 C ATOM 42 CD1 LEU A 3 -5.370 -2.668 -13.041 1.00 0.00 C ATOM 43 CD2 LEU A 3 -3.925 -4.679 -12.720 1.00 0.00 C ATOM 0 H LEU A 3 -0.603 -3.816 -14.099 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.792 -1.689 -13.287 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.150 -1.295 -13.122 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.858 -2.619 -14.231 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.903 -2.987 -11.434 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.173 -3.237 -12.573 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.492 -1.610 -12.808 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.408 -2.809 -14.121 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.763 -5.164 -12.220 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.963 -4.898 -13.787 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.989 -5.054 -12.306 1.00 0.00 H new ATOM 55 N GLU A 4 0.198 -1.575 -10.948 1.00 0.00 N ATOM 56 CA GLU A 4 0.683 -0.874 -9.763 1.00 0.00 C ATOM 57 C GLU A 4 1.238 -1.970 -8.734 1.00 0.00 C ATOM 58 O GLU A 4 2.440 -1.958 -8.448 1.00 0.00 O ATOM 59 CB GLU A 4 -0.168 0.214 -9.143 1.00 0.00 C ATOM 60 CG GLU A 4 -0.320 1.525 -9.927 1.00 0.00 C ATOM 61 CD GLU A 4 -1.117 2.577 -9.136 1.00 0.00 C ATOM 62 OE1 GLU A 4 -2.375 2.544 -9.161 1.00 0.00 O ATOM 63 OE2 GLU A 4 -0.481 3.435 -8.472 1.00 0.00 O ATOM 0 H GLU A 4 0.963 -1.903 -11.537 1.00 0.00 H new ATOM 0 HA GLU A 4 1.484 -0.223 -10.113 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.164 -0.194 -8.972 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.250 0.453 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.667 1.921 -10.166 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.822 1.326 -10.874 1.00 0.00 H new ATOM 70 N LEU A 5 0.452 -2.957 -8.180 1.00 0.00 N ATOM 71 CA LEU A 5 -0.054 -2.878 -6.783 1.00 0.00 C ATOM 72 C LEU A 5 -0.569 -1.494 -6.264 1.00 0.00 C ATOM 73 O LEU A 5 0.203 -0.754 -5.666 1.00 0.00 O ATOM 74 CB LEU A 5 0.998 -3.601 -5.859 1.00 0.00 C ATOM 75 CG LEU A 5 0.411 -4.400 -4.625 1.00 0.00 C ATOM 76 CD1 LEU A 5 -0.425 -5.637 -5.041 1.00 0.00 C ATOM 77 CD2 LEU A 5 1.564 -4.863 -3.714 1.00 0.00 C ATOM 0 H LEU A 5 0.166 -3.799 -8.680 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.009 -3.402 -6.753 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.575 -4.293 -6.473 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.695 -2.852 -5.482 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.256 -3.717 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.798 -6.140 -4.149 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.266 -5.318 -5.656 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.201 -6.324 -5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.158 -5.413 -2.865 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.236 -5.510 -4.278 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.115 -3.994 -3.354 1.00 0.00 H new ATOM 89 N ASP A 6 -1.868 -1.161 -6.511 1.00 0.00 N ATOM 90 CA ASP A 6 -2.566 0.140 -6.136 1.00 0.00 C ATOM 91 C ASP A 6 -2.006 0.975 -4.942 1.00 0.00 C ATOM 92 O ASP A 6 -2.375 0.927 -3.763 1.00 0.00 O ATOM 93 CB ASP A 6 -4.083 -0.156 -5.938 1.00 0.00 C ATOM 94 CG ASP A 6 -4.843 -0.394 -7.248 1.00 0.00 C ATOM 95 OD1 ASP A 6 -5.293 0.592 -7.867 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.018 -1.554 -7.640 1.00 0.00 O ATOM 0 H ASP A 6 -2.496 -1.804 -6.994 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.362 0.803 -6.977 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.192 -1.034 -5.301 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.541 0.680 -5.410 1.00 0.00 H new ATOM 101 N LYS A 7 -1.176 1.851 -5.509 1.00 0.00 N ATOM 102 CA LYS A 7 -0.965 3.327 -4.946 1.00 0.00 C ATOM 103 C LYS A 7 0.121 3.223 -3.829 1.00 0.00 C ATOM 104 O LYS A 7 -0.153 3.429 -2.647 1.00 0.00 O ATOM 105 CB LYS A 7 -2.285 4.005 -4.444 1.00 0.00 C ATOM 106 CG LYS A 7 -3.169 4.431 -5.648 1.00 0.00 C ATOM 107 CD LYS A 7 -4.637 3.974 -5.500 1.00 0.00 C ATOM 108 CE LYS A 7 -5.473 4.212 -6.775 1.00 0.00 C ATOM 109 NZ LYS A 7 -6.864 3.780 -6.589 1.00 0.00 N ATOM 0 H LYS A 7 -0.620 1.642 -6.338 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.636 3.986 -5.749 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.836 3.314 -3.807 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.045 4.877 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.139 5.516 -5.750 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.753 4.013 -6.565 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.658 2.913 -5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.095 4.506 -4.667 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.450 5.270 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.030 3.669 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.401 3.953 -7.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.885 2.765 -6.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.293 4.316 -5.808 1.00 0.00 H new ATOM 123 N TRP A 8 1.359 2.858 -4.223 1.00 0.00 N ATOM 124 CA TRP A 8 2.433 2.377 -3.288 1.00 0.00 C ATOM 125 C TRP A 8 2.000 1.142 -2.433 1.00 0.00 C ATOM 126 O TRP A 8 1.646 1.283 -1.266 1.00 0.00 O ATOM 127 CB TRP A 8 3.223 3.562 -2.615 1.00 0.00 C ATOM 128 CG TRP A 8 2.886 3.964 -1.165 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.444 3.330 -0.035 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.025 4.918 -0.668 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.926 3.834 1.159 1.00 0.00 N ATOM 132 CE2 TRP A 8 2.055 4.821 0.744 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.184 5.866 -1.303 1.00 0.00 C ATOM 134 CZ2 TRP A 8 1.226 5.672 1.535 1.00 0.00 C ATOM 135 CZ3 TRP A 8 0.381 6.684 -0.511 1.00 0.00 C ATOM 136 CH2 TRP A 8 0.401 6.590 0.882 1.00 0.00 C ATOM 0 H TRP A 8 1.656 2.884 -5.198 1.00 0.00 H new ATOM 0 HA TRP A 8 3.235 1.915 -3.864 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.283 3.310 -2.647 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.086 4.444 -3.240 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.185 2.546 -0.088 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.140 3.542 2.113 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.166 5.953 -2.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.237 5.607 2.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.270 7.405 -0.984 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.234 7.240 1.466 1.00 0.00 H new ATOM 147 N ALA A 9 1.988 -0.060 -3.055 1.00 0.00 N ATOM 148 CA ALA A 9 1.568 -1.376 -2.458 1.00 0.00 C ATOM 149 C ALA A 9 0.441 -1.316 -1.365 1.00 0.00 C ATOM 150 O ALA A 9 0.732 -1.273 -0.168 1.00 0.00 O ATOM 151 CB ALA A 9 3.011 -1.901 -1.667 1.00 0.00 C ATOM 0 H ALA A 9 2.281 -0.157 -4.027 1.00 0.00 H new ATOM 0 HA ALA A 9 1.155 -2.008 -3.244 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.833 -2.863 -1.186 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.811 -2.004 -2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.301 -1.168 -0.915 1.00 0.00 H new ATOM 157 N SER A 10 -0.838 -1.184 -1.783 1.00 0.00 N ATOM 158 CA SER A 10 -1.953 -0.666 -0.938 1.00 0.00 C ATOM 159 C SER A 10 -1.590 0.703 -0.269 1.00 0.00 C ATOM 160 O SER A 10 -1.382 1.667 -1.003 1.00 0.00 O ATOM 161 CB SER A 10 -2.537 -1.826 -0.089 1.00 0.00 C ATOM 162 OG SER A 10 -3.619 -1.392 0.721 1.00 0.00 O ATOM 0 H SER A 10 -1.135 -1.435 -2.726 1.00 0.00 H new ATOM 0 HA SER A 10 -2.817 -0.350 -1.523 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.874 -2.625 -0.749 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.754 -2.244 0.544 1.00 0.00 H new ATOM 0 HG SER A 10 -3.963 -2.149 1.240 1.00 0.00 H new ATOM 168 N LEU A 11 -1.425 0.777 1.065 1.00 0.00 N ATOM 169 CA LEU A 11 -0.727 1.880 1.736 1.00 0.00 C ATOM 170 C LEU A 11 -0.319 1.375 3.153 1.00 0.00 C ATOM 171 O LEU A 11 -1.057 0.651 3.829 1.00 0.00 O ATOM 172 CB LEU A 11 -1.544 3.212 1.783 1.00 0.00 C ATOM 173 CG LEU A 11 -3.066 3.318 2.062 1.00 0.00 C ATOM 174 CD1 LEU A 11 -3.965 2.975 0.868 1.00 0.00 C ATOM 175 CD2 LEU A 11 -3.542 2.618 3.339 1.00 0.00 C ATOM 0 H LEU A 11 -1.776 0.067 1.708 1.00 0.00 H new ATOM 0 HA LEU A 11 0.157 2.148 1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.059 3.833 2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.383 3.695 0.819 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.186 4.387 2.240 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.011 3.077 1.159 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.749 3.654 0.043 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.775 1.949 0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.619 2.749 3.446 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.310 1.555 3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.036 3.052 4.202 1.00 0.00 H new ATOM 187 N TRP A 12 0.844 1.850 3.671 1.00 0.00 N ATOM 188 CA TRP A 12 1.171 1.755 5.138 1.00 0.00 C ATOM 189 C TRP A 12 0.177 2.565 6.023 1.00 0.00 C ATOM 190 O TRP A 12 -0.216 3.682 5.671 1.00 0.00 O ATOM 191 CB TRP A 12 2.658 2.093 5.464 1.00 0.00 C ATOM 192 CG TRP A 12 3.327 3.374 4.978 1.00 0.00 C ATOM 193 CD1 TRP A 12 2.898 4.601 5.454 1.00 0.00 C ATOM 194 CD2 TRP A 12 4.442 3.634 4.229 1.00 0.00 C ATOM 195 NE1 TRP A 12 3.660 5.672 4.959 1.00 0.00 N ATOM 196 CE2 TRP A 12 4.621 5.041 4.189 1.00 0.00 C ATOM 197 CE3 TRP A 12 5.394 2.772 3.636 1.00 0.00 C ATOM 198 CZ2 TRP A 12 5.738 5.586 3.503 1.00 0.00 C ATOM 199 CZ3 TRP A 12 6.476 3.331 2.957 1.00 0.00 C ATOM 200 CH2 TRP A 12 6.642 4.718 2.883 1.00 0.00 C ATOM 0 H TRP A 12 1.569 2.299 3.111 1.00 0.00 H new ATOM 0 HA TRP A 12 1.042 0.704 5.397 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.750 2.084 6.550 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.257 1.264 5.087 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.067 4.722 6.133 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.535 6.670 5.126 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.285 1.700 3.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.887 6.655 3.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 7.197 2.683 2.481 1.00 0.00 H new ATOM 0 HH2 TRP A 12 7.481 5.125 2.339 1.00 0.00 H new ATOM 211 N ASN A 13 -0.228 1.968 7.148 1.00 0.00 N ATOM 212 CA ASN A 13 -1.200 2.587 8.081 1.00 0.00 C ATOM 213 C ASN A 13 -0.886 2.127 9.533 1.00 0.00 C ATOM 214 O ASN A 13 -0.579 2.994 10.382 1.00 0.00 O ATOM 215 CB ASN A 13 -2.688 2.382 7.674 1.00 0.00 C ATOM 216 CG ASN A 13 -3.231 0.934 7.593 1.00 0.00 C ATOM 217 OD1 ASN A 13 -3.728 0.371 8.574 1.00 0.00 O ATOM 218 ND2 ASN A 13 -3.217 0.322 6.413 1.00 0.00 N ATOM 219 OXT ASN A 13 -0.951 0.909 9.832 1.00 0.00 O ATOM 0 H ASN A 13 0.100 1.049 7.444 1.00 0.00 H new ATOM 0 HA ASN A 13 -1.074 3.668 8.026 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.306 2.930 8.385 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.834 2.847 6.699 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.616 -0.612 6.318 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.807 0.786 5.603 1.00 0.00 H new TER 226 ASN A 13