USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 107 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -2.3! C(o=-2.3!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 19 N LYS A 3 -5.206 -4.089 -0.529 1.00 0.00 N ATOM 20 CA LYS A 3 -4.509 -3.992 0.750 1.00 0.00 C ATOM 21 C LYS A 3 -3.257 -3.128 0.633 1.00 0.00 C ATOM 22 O LYS A 3 -2.346 -3.442 -0.132 1.00 0.00 O ATOM 23 CB LYS A 3 -4.113 -5.387 1.240 1.00 0.00 C ATOM 24 CG LYS A 3 -3.515 -6.191 0.082 1.00 0.00 C ATOM 25 CD LYS A 3 -4.512 -7.260 -0.369 1.00 0.00 C ATOM 26 CE LYS A 3 -3.906 -8.074 -1.514 1.00 0.00 C ATOM 27 NZ LYS A 3 -3.504 -9.418 -1.012 1.00 0.00 N ATOM 0 HA LYS A 3 -5.189 -3.527 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.389 -5.306 2.051 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.985 -5.903 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.276 -5.528 -0.750 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.581 -6.659 0.395 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.760 -7.916 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.441 -6.792 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.629 -8.178 -2.323 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.041 -7.554 -1.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.092 -9.971 -1.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.800 -9.309 -0.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.339 -9.914 -0.640 1.00 0.00 H new ATOM 41 N ARG A 4 -3.216 -2.048 1.406 1.00 0.00 N ATOM 42 CA ARG A 4 -2.063 -1.155 1.390 1.00 0.00 C ATOM 43 C ARG A 4 -0.795 -1.938 1.702 1.00 0.00 C ATOM 44 O ARG A 4 -0.724 -2.640 2.710 1.00 0.00 O ATOM 45 CB ARG A 4 -2.246 -0.037 2.420 1.00 0.00 C ATOM 46 CG ARG A 4 -2.226 -0.625 3.832 1.00 0.00 C ATOM 47 CD ARG A 4 -3.063 0.255 4.764 1.00 0.00 C ATOM 48 NE ARG A 4 -4.484 -0.020 4.579 1.00 0.00 N ATOM 49 CZ ARG A 4 -5.106 -0.961 5.286 1.00 0.00 C ATOM 50 NH1 ARG A 4 -6.382 -1.174 5.106 1.00 0.00 N ATOM 51 NH2 ARG A 4 -4.443 -1.677 6.154 1.00 0.00 N ATOM 0 H ARG A 4 -3.960 -1.771 2.046 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.977 -0.712 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.452 0.702 2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.189 0.480 2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.622 -1.640 3.820 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.201 -0.687 4.197 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.782 0.069 5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.860 1.307 4.562 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.012 0.520 3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.900 -0.620 4.425 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.860 -1.895 5.647 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.445 -1.516 6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.923 -2.397 6.694 1.00 0.00 H new ATOM 65 N PHE A 5 0.199 -1.819 0.826 1.00 0.00 N ATOM 66 CA PHE A 5 1.458 -2.532 1.013 1.00 0.00 C ATOM 67 C PHE A 5 2.646 -1.582 0.895 1.00 0.00 C ATOM 68 O PHE A 5 2.952 -1.084 -0.188 1.00 0.00 O ATOM 69 CB PHE A 5 1.583 -3.639 -0.033 1.00 0.00 C ATOM 70 CG PHE A 5 1.875 -4.952 0.656 1.00 0.00 C ATOM 71 CD1 PHE A 5 0.841 -5.662 1.278 1.00 0.00 C ATOM 72 CD2 PHE A 5 3.181 -5.455 0.676 1.00 0.00 C ATOM 73 CE1 PHE A 5 1.114 -6.877 1.919 1.00 0.00 C ATOM 74 CE2 PHE A 5 3.453 -6.670 1.316 1.00 0.00 C ATOM 75 CZ PHE A 5 2.420 -7.380 1.938 1.00 0.00 C ATOM 0 H PHE A 5 0.158 -1.241 -0.013 1.00 0.00 H new ATOM 0 HA PHE A 5 1.461 -2.967 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.661 -3.716 -0.609 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.380 -3.400 -0.737 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.166 -5.273 1.264 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.979 -4.906 0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.317 -7.426 2.399 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.460 -7.059 1.330 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.631 -8.317 2.433 1.00 0.00 H new ATOM 85 N ARG A 6 3.316 -1.344 2.019 1.00 0.00 N ATOM 86 CA ARG A 6 4.476 -0.462 2.031 1.00 0.00 C ATOM 87 C ARG A 6 5.748 -1.269 1.789 1.00 0.00 C ATOM 88 O ARG A 6 6.071 -2.180 2.550 1.00 0.00 O ATOM 89 CB ARG A 6 4.572 0.264 3.375 1.00 0.00 C ATOM 90 CG ARG A 6 4.690 1.773 3.139 1.00 0.00 C ATOM 91 CD ARG A 6 5.034 2.473 4.456 1.00 0.00 C ATOM 92 NE ARG A 6 4.091 2.084 5.498 1.00 0.00 N ATOM 93 CZ ARG A 6 4.302 2.405 6.771 1.00 0.00 C ATOM 94 NH1 ARG A 6 3.441 2.049 7.685 1.00 0.00 N ATOM 95 NH2 ARG A 6 5.368 3.079 7.105 1.00 0.00 N ATOM 0 H ARG A 6 3.077 -1.746 2.925 1.00 0.00 H new ATOM 0 HA ARG A 6 4.364 0.275 1.236 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.691 0.048 3.980 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.437 -0.095 3.933 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.461 1.976 2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.753 2.164 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.048 2.214 4.759 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.009 3.554 4.318 1.00 0.00 H new ATOM 0 HE ARG A 6 3.255 1.557 5.246 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.606 1.525 7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.603 2.295 8.662 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.039 3.359 6.390 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.530 3.326 8.081 1.00 0.00 H new ATOM 109 N PHE A 7 6.460 -0.931 0.719 1.00 0.00 N ATOM 110 CA PHE A 7 7.690 -1.630 0.372 1.00 0.00 C ATOM 111 C PHE A 7 8.804 -0.629 0.015 1.00 0.00 C ATOM 112 O PHE A 7 9.401 -0.709 -1.060 1.00 0.00 O ATOM 113 CB PHE A 7 7.409 -2.571 -0.812 1.00 0.00 C ATOM 114 CG PHE A 7 8.041 -3.917 -0.545 1.00 0.00 C ATOM 115 CD1 PHE A 7 7.571 -4.708 0.510 1.00 0.00 C ATOM 116 CD2 PHE A 7 9.091 -4.376 -1.350 1.00 0.00 C ATOM 117 CE1 PHE A 7 8.152 -5.957 0.762 1.00 0.00 C ATOM 118 CE2 PHE A 7 9.671 -5.625 -1.098 1.00 0.00 C ATOM 119 CZ PHE A 7 9.202 -6.415 -0.042 1.00 0.00 C ATOM 0 H PHE A 7 6.206 -0.179 0.079 1.00 0.00 H new ATOM 0 HA PHE A 7 8.031 -2.212 1.229 1.00 0.00 H new ATOM 0 HB2 PHE A 7 6.334 -2.683 -0.954 1.00 0.00 H new ATOM 0 HB3 PHE A 7 7.809 -2.145 -1.732 1.00 0.00 H new ATOM 0 HD1 PHE A 7 6.760 -4.355 1.130 1.00 0.00 H new ATOM 0 HD2 PHE A 7 9.453 -3.767 -2.165 1.00 0.00 H new ATOM 0 HE1 PHE A 7 7.790 -6.567 1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.481 -5.979 -1.719 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.650 -7.378 0.152 1.00 0.00 H new ATOM 143 N PRO A 9 10.574 2.857 -1.275 1.00 0.00 N ATOM 144 CA PRO A 9 10.188 3.845 -2.322 1.00 0.00 C ATOM 145 C PRO A 9 8.998 3.366 -3.149 1.00 0.00 C ATOM 146 O PRO A 9 8.472 4.103 -3.982 1.00 0.00 O ATOM 147 CB PRO A 9 11.444 3.979 -3.187 1.00 0.00 C ATOM 148 CG PRO A 9 12.577 3.584 -2.300 1.00 0.00 C ATOM 149 CD PRO A 9 12.019 2.571 -1.303 1.00 0.00 C ATOM 0 HA PRO A 9 9.868 4.794 -1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.388 3.334 -4.064 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.565 5.000 -3.549 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.390 3.148 -2.881 1.00 0.00 H new ATOM 0 HG3 PRO A 9 12.985 4.452 -1.783 1.00 0.00 H new ATOM 0 HD2 PRO A 9 12.217 1.547 -1.621 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.469 2.691 -0.318 1.00 0.00 H new ATOM 157 N GLU A 10 8.583 2.126 -2.908 1.00 0.00 N ATOM 158 CA GLU A 10 7.453 1.550 -3.629 1.00 0.00 C ATOM 159 C GLU A 10 6.240 1.423 -2.710 1.00 0.00 C ATOM 160 O GLU A 10 5.986 0.359 -2.145 1.00 0.00 O ATOM 161 CB GLU A 10 7.828 0.169 -4.169 1.00 0.00 C ATOM 162 CG GLU A 10 9.002 0.301 -5.140 1.00 0.00 C ATOM 163 CD GLU A 10 10.235 -0.388 -4.565 1.00 0.00 C ATOM 164 OE1 GLU A 10 10.170 -1.584 -4.339 1.00 0.00 O ATOM 165 OE2 GLU A 10 11.226 0.293 -4.358 1.00 0.00 O ATOM 0 H GLU A 10 9.010 1.503 -2.222 1.00 0.00 H new ATOM 0 HA GLU A 10 7.201 2.210 -4.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.096 -0.494 -3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.973 -0.280 -4.675 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.742 -0.144 -6.101 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.216 1.354 -5.324 1.00 0.00 H new ATOM 172 N ILE A 11 5.497 2.516 -2.562 1.00 0.00 N ATOM 173 CA ILE A 11 4.314 2.514 -1.705 1.00 0.00 C ATOM 174 C ILE A 11 3.068 2.146 -2.504 1.00 0.00 C ATOM 175 O ILE A 11 2.958 2.475 -3.686 1.00 0.00 O ATOM 176 CB ILE A 11 4.126 3.893 -1.071 1.00 0.00 C ATOM 177 CG1 ILE A 11 2.896 3.871 -0.162 1.00 0.00 C ATOM 178 CG2 ILE A 11 3.927 4.937 -2.171 1.00 0.00 C ATOM 179 CD1 ILE A 11 2.902 5.106 0.740 1.00 0.00 C ATOM 0 H ILE A 11 5.690 3.407 -3.019 1.00 0.00 H new ATOM 0 HA ILE A 11 4.460 1.770 -0.922 1.00 0.00 H new ATOM 0 HB ILE A 11 5.009 4.147 -0.484 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.987 3.852 -0.763 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.896 2.965 0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.793 5.920 -1.720 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.802 4.952 -2.821 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.044 4.684 -2.758 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.025 5.088 1.387 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.804 5.105 1.352 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.881 6.006 0.125 1.00 0.00 H new ATOM 191 N ILE A 12 2.128 1.466 -1.850 1.00 0.00 N ATOM 192 CA ILE A 12 0.892 1.064 -2.506 1.00 0.00 C ATOM 193 C ILE A 12 -0.295 1.353 -1.599 1.00 0.00 C ATOM 194 O ILE A 12 -1.160 0.502 -1.402 1.00 0.00 O ATOM 195 CB ILE A 12 0.936 -0.428 -2.837 1.00 0.00 C ATOM 196 CG1 ILE A 12 2.321 -0.785 -3.382 1.00 0.00 C ATOM 197 CG2 ILE A 12 -0.123 -0.751 -3.893 1.00 0.00 C ATOM 198 CD1 ILE A 12 2.339 -2.252 -3.813 1.00 0.00 C ATOM 0 H ILE A 12 2.201 1.185 -0.872 1.00 0.00 H new ATOM 0 HA ILE A 12 0.783 1.632 -3.430 1.00 0.00 H new ATOM 0 HB ILE A 12 0.736 -1.006 -1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.566 -0.144 -4.228 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.080 -0.610 -2.619 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.090 -1.815 -4.128 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.110 -0.495 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.076 -0.174 -4.796 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.326 -2.505 -4.201 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.113 -2.886 -2.956 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.592 -2.412 -4.590 1.00 0.00 H new ATOM 210 N PHE A 13 -0.322 2.562 -1.044 1.00 0.00 N ATOM 211 CA PHE A 13 -1.402 2.963 -0.152 1.00 0.00 C ATOM 212 C PHE A 13 -2.633 3.376 -0.950 1.00 0.00 C ATOM 213 O PHE A 13 -2.630 4.400 -1.633 1.00 0.00 O ATOM 214 CB PHE A 13 -0.944 4.130 0.725 1.00 0.00 C ATOM 215 CG PHE A 13 -0.403 3.599 2.032 1.00 0.00 C ATOM 216 CD1 PHE A 13 -0.744 4.224 3.237 1.00 0.00 C ATOM 217 CD2 PHE A 13 0.440 2.480 2.040 1.00 0.00 C ATOM 218 CE1 PHE A 13 -0.245 3.733 4.448 1.00 0.00 C ATOM 219 CE2 PHE A 13 0.939 1.988 3.251 1.00 0.00 C ATOM 220 CZ PHE A 13 0.598 2.615 4.456 1.00 0.00 C ATOM 0 H PHE A 13 0.389 3.277 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 13 -1.663 2.113 0.478 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.176 4.706 0.209 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -1.778 4.806 0.913 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.394 5.087 3.232 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.705 1.997 1.111 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.510 4.216 5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.587 1.124 3.257 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.985 2.237 5.391 1.00 0.00 H new ATOM 230 N ASN A 14 -3.686 2.570 -0.859 1.00 0.00 N ATOM 231 CA ASN A 14 -4.922 2.859 -1.575 1.00 0.00 C ATOM 232 C ASN A 14 -6.061 2.000 -1.036 1.00 0.00 C ATOM 233 O ASN A 14 -6.360 0.935 -1.577 1.00 0.00 O ATOM 234 CB ASN A 14 -4.738 2.587 -3.070 1.00 0.00 C ATOM 235 CG ASN A 14 -4.150 3.817 -3.754 1.00 0.00 C ATOM 236 OD1 ASN A 14 -3.126 3.721 -4.431 1.00 0.00 O ATOM 237 ND2 ASN A 14 -4.742 4.972 -3.620 1.00 0.00 N ATOM 0 H ASN A 14 -3.708 1.717 -0.300 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.170 3.910 -1.427 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.079 1.731 -3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.696 2.332 -3.523 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.357 5.799 -4.077 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.590 5.048 -3.059 1.00 0.00 H new