USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 126 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 ILE N :NH3+ 145:sc= -4.12! (180deg=-5.2!) USER MOD Single : A 2 ASN : amide:sc= -0.232 K(o=-0.23,f=-1.8) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0015) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -10.667 5.109 0.486 1.00 0.00 N ATOM 2 CA ILE A 1 -9.437 4.415 0.144 1.00 0.00 C ATOM 3 C ILE A 1 -9.391 3.075 0.880 1.00 0.00 C ATOM 4 O ILE A 1 -9.681 3.008 2.074 1.00 0.00 O ATOM 5 CB ILE A 1 -8.224 5.308 0.415 1.00 0.00 C ATOM 6 CG1 ILE A 1 -8.063 5.574 1.913 1.00 0.00 C ATOM 7 CG2 ILE A 1 -8.308 6.606 -0.391 1.00 0.00 C ATOM 8 CD1 ILE A 1 -9.041 6.651 2.388 1.00 0.00 C ATOM 0 H1 ILE A 1 -10.489 6.133 0.525 1.00 0.00 H new ATOM 0 H2 ILE A 1 -11.389 4.911 -0.235 1.00 0.00 H new ATOM 0 H3 ILE A 1 -11.005 4.781 1.413 1.00 0.00 H new ATOM 0 HA ILE A 1 -9.409 4.194 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.330 4.780 0.083 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.233 4.652 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.041 5.889 2.122 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.434 7.222 -0.180 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.339 6.372 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.211 7.149 -0.113 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.905 6.820 3.456 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.852 7.578 1.847 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.063 6.323 2.200 1.00 0.00 H new ATOM 20 N ASN A 2 -9.023 2.041 0.138 1.00 0.00 N ATOM 21 CA ASN A 2 -8.935 0.706 0.706 1.00 0.00 C ATOM 22 C ASN A 2 -7.674 0.604 1.566 1.00 0.00 C ATOM 23 O ASN A 2 -6.578 0.923 1.108 1.00 0.00 O ATOM 24 CB ASN A 2 -8.845 -0.355 -0.393 1.00 0.00 C ATOM 25 CG ASN A 2 -9.481 -1.670 0.062 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.885 -2.466 0.769 1.00 0.00 O ATOM 27 ND2 ASN A 2 -10.721 -1.854 -0.383 1.00 0.00 N ATOM 0 H ASN A 2 -8.782 2.100 -0.851 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.831 0.533 1.302 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.346 0.004 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -7.801 -0.524 -0.656 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -11.231 -2.702 -0.135 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -11.162 -1.147 -0.972 1.00 0.00 H new ATOM 34 N TRP A 3 -7.872 0.159 2.799 1.00 0.00 N ATOM 35 CA TRP A 3 -6.764 0.011 3.727 1.00 0.00 C ATOM 36 C TRP A 3 -5.754 -0.957 3.108 1.00 0.00 C ATOM 37 O TRP A 3 -4.561 -0.661 3.050 1.00 0.00 O ATOM 38 CB TRP A 3 -7.258 -0.440 5.103 1.00 0.00 C ATOM 39 CG TRP A 3 -8.472 0.339 5.614 1.00 0.00 C ATOM 40 CD1 TRP A 3 -9.714 -0.117 5.828 1.00 0.00 C ATOM 41 CD2 TRP A 3 -8.509 1.737 5.970 1.00 0.00 C ATOM 42 NE1 TRP A 3 -10.546 0.882 6.293 1.00 0.00 N ATOM 43 CE2 TRP A 3 -9.789 2.045 6.382 1.00 0.00 C ATOM 44 CE3 TRP A 3 -7.494 2.709 5.944 1.00 0.00 C ATOM 45 CZ2 TRP A 3 -10.174 3.324 6.800 1.00 0.00 C ATOM 46 CZ3 TRP A 3 -7.894 3.984 6.364 1.00 0.00 C ATOM 47 CH2 TRP A 3 -9.179 4.310 6.782 1.00 0.00 C ATOM 0 H TRP A 3 -8.783 -0.104 3.176 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.271 0.969 3.894 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.512 -1.499 5.058 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.445 -0.337 5.821 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.025 -1.137 5.658 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.534 0.785 6.528 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.486 2.490 5.625 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -11.183 3.539 7.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.152 4.769 6.363 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.409 5.319 7.091 1.00 0.00 H new ATOM 58 N LYS A 4 -6.268 -2.093 2.661 1.00 0.00 N ATOM 59 CA LYS A 4 -5.425 -3.105 2.047 1.00 0.00 C ATOM 60 C LYS A 4 -4.614 -2.470 0.916 1.00 0.00 C ATOM 61 O LYS A 4 -3.441 -2.792 0.732 1.00 0.00 O ATOM 62 CB LYS A 4 -6.266 -4.304 1.604 1.00 0.00 C ATOM 63 CG LYS A 4 -5.385 -5.393 0.986 1.00 0.00 C ATOM 64 CD LYS A 4 -5.275 -5.215 -0.529 1.00 0.00 C ATOM 65 CE LYS A 4 -5.467 -6.549 -1.253 1.00 0.00 C ATOM 66 NZ LYS A 4 -4.428 -6.731 -2.291 1.00 0.00 N ATOM 0 H LYS A 4 -7.258 -2.335 2.712 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.710 -3.496 2.770 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.806 -4.710 2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.013 -3.981 0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.391 -5.359 1.433 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.802 -6.375 1.211 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.024 -4.501 -0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.300 -4.798 -0.780 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.420 -7.368 -0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.456 -6.582 -1.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.574 -7.641 -2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.491 -5.959 -2.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.488 -6.721 -1.847 1.00 0.00 H new ATOM 80 N GLY A 5 -5.272 -1.580 0.187 1.00 0.00 N ATOM 81 CA GLY A 5 -4.626 -0.896 -0.921 1.00 0.00 C ATOM 82 C GLY A 5 -3.407 -0.106 -0.442 1.00 0.00 C ATOM 83 O GLY A 5 -2.325 -0.217 -1.017 1.00 0.00 O ATOM 0 H GLY A 5 -6.245 -1.317 0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.320 -1.623 -1.673 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.336 -0.221 -1.400 1.00 0.00 H new ATOM 87 N ILE A 6 -3.622 0.674 0.607 1.00 0.00 N ATOM 88 CA ILE A 6 -2.554 1.483 1.171 1.00 0.00 C ATOM 89 C ILE A 6 -1.401 0.572 1.595 1.00 0.00 C ATOM 90 O ILE A 6 -0.260 0.774 1.180 1.00 0.00 O ATOM 91 CB ILE A 6 -3.089 2.365 2.300 1.00 0.00 C ATOM 92 CG1 ILE A 6 -4.231 3.255 1.807 1.00 0.00 C ATOM 93 CG2 ILE A 6 -1.963 3.179 2.940 1.00 0.00 C ATOM 94 CD1 ILE A 6 -5.264 3.484 2.912 1.00 0.00 C ATOM 0 H ILE A 6 -4.520 0.763 1.082 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.159 2.170 0.422 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.498 1.717 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -3.832 4.213 1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.712 2.792 0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.370 3.798 3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.213 2.503 3.350 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.502 3.818 2.186 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.065 4.120 2.535 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.679 2.526 3.227 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.785 3.969 3.763 1.00 0.00 H new ATOM 106 N ALA A 7 -1.737 -0.411 2.417 1.00 0.00 N ATOM 107 CA ALA A 7 -0.743 -1.354 2.903 1.00 0.00 C ATOM 108 C ALA A 7 0.026 -1.934 1.715 1.00 0.00 C ATOM 109 O ALA A 7 1.255 -1.981 1.730 1.00 0.00 O ATOM 110 CB ALA A 7 -1.431 -2.436 3.737 1.00 0.00 C ATOM 0 H ALA A 7 -2.684 -0.575 2.759 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.022 -0.854 3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.686 -3.143 4.101 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.938 -1.975 4.584 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.160 -2.962 3.120 1.00 0.00 H new ATOM 116 N ALA A 8 -0.729 -2.362 0.713 1.00 0.00 N ATOM 117 CA ALA A 8 -0.133 -2.936 -0.481 1.00 0.00 C ATOM 118 C ALA A 8 0.754 -1.889 -1.157 1.00 0.00 C ATOM 119 O ALA A 8 1.878 -2.188 -1.558 1.00 0.00 O ATOM 120 CB ALA A 8 -1.238 -3.450 -1.406 1.00 0.00 C ATOM 0 H ALA A 8 -1.748 -2.322 0.704 1.00 0.00 H new ATOM 0 HA ALA A 8 0.499 -3.786 -0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.791 -3.881 -2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.820 -4.212 -0.888 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.891 -2.624 -1.687 1.00 0.00 H new ATOM 126 N MET A 9 0.215 -0.684 -1.264 1.00 0.00 N ATOM 127 CA MET A 9 0.944 0.409 -1.885 1.00 0.00 C ATOM 128 C MET A 9 2.281 0.648 -1.180 1.00 0.00 C ATOM 129 O MET A 9 3.323 0.727 -1.828 1.00 0.00 O ATOM 130 CB MET A 9 0.101 1.685 -1.825 1.00 0.00 C ATOM 131 CG MET A 9 -0.223 2.194 -3.231 1.00 0.00 C ATOM 132 SD MET A 9 -1.911 2.771 -3.298 1.00 0.00 S ATOM 133 CE MET A 9 -1.635 4.534 -3.324 1.00 0.00 C ATOM 0 H MET A 9 -0.718 -0.440 -0.931 1.00 0.00 H new ATOM 0 HA MET A 9 1.144 0.143 -2.923 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.824 1.489 -1.283 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.638 2.454 -1.271 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.457 3.002 -3.500 1.00 0.00 H new ATOM 0 HG3 MET A 9 -0.074 1.396 -3.959 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.593 5.052 -3.366 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.101 4.832 -2.422 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.042 4.797 -4.200 1.00 0.00 H new ATOM 143 N ALA A 10 2.207 0.756 0.139 1.00 0.00 N ATOM 144 CA ALA A 10 3.398 0.983 0.939 1.00 0.00 C ATOM 145 C ALA A 10 4.409 -0.133 0.669 1.00 0.00 C ATOM 146 O ALA A 10 5.616 0.077 0.781 1.00 0.00 O ATOM 147 CB ALA A 10 3.011 1.075 2.416 1.00 0.00 C ATOM 0 H ALA A 10 1.341 0.690 0.673 1.00 0.00 H new ATOM 0 HA ALA A 10 3.869 1.927 0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.905 1.245 3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.315 1.901 2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.537 0.144 2.727 1.00 0.00 H new ATOM 153 N LYS A 11 3.879 -1.296 0.319 1.00 0.00 N ATOM 154 CA LYS A 11 4.720 -2.445 0.031 1.00 0.00 C ATOM 155 C LYS A 11 5.316 -2.298 -1.370 1.00 0.00 C ATOM 156 O LYS A 11 6.534 -2.231 -1.527 1.00 0.00 O ATOM 157 CB LYS A 11 3.939 -3.745 0.234 1.00 0.00 C ATOM 158 CG LYS A 11 4.489 -4.535 1.423 1.00 0.00 C ATOM 159 CD LYS A 11 5.794 -5.243 1.054 1.00 0.00 C ATOM 160 CE LYS A 11 6.708 -5.378 2.274 1.00 0.00 C ATOM 161 NZ LYS A 11 6.111 -6.297 3.269 1.00 0.00 N ATOM 0 H LYS A 11 2.878 -1.467 0.228 1.00 0.00 H new ATOM 0 HA LYS A 11 5.556 -2.490 0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.886 -3.519 0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.997 -4.353 -0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.661 -3.862 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.752 -5.269 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.574 -6.231 0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.307 -4.684 0.271 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.684 -5.751 1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.869 -4.399 2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.751 -6.391 4.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.198 -5.916 3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.964 -7.231 2.835 1.00 0.00 H new ATOM 175 N LYS A 12 4.429 -2.252 -2.354 1.00 0.00 N ATOM 176 CA LYS A 12 4.852 -2.114 -3.737 1.00 0.00 C ATOM 177 C LYS A 12 5.749 -0.882 -3.872 1.00 0.00 C ATOM 178 O LYS A 12 6.827 -0.956 -4.459 1.00 0.00 O ATOM 179 CB LYS A 12 3.639 -2.098 -4.669 1.00 0.00 C ATOM 180 CG LYS A 12 3.930 -2.863 -5.961 1.00 0.00 C ATOM 181 CD LYS A 12 3.054 -4.113 -6.067 1.00 0.00 C ATOM 182 CE LYS A 12 2.992 -4.619 -7.510 1.00 0.00 C ATOM 183 NZ LYS A 12 1.647 -5.156 -7.813 1.00 0.00 N ATOM 0 H LYS A 12 3.419 -2.308 -2.220 1.00 0.00 H new ATOM 0 HA LYS A 12 5.447 -2.975 -4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.782 -2.543 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.371 -1.068 -4.905 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.751 -2.215 -6.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.982 -3.148 -5.990 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.451 -4.895 -5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.048 -3.887 -5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.229 -3.807 -8.197 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.743 -5.395 -7.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.622 -5.495 -8.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.435 -5.945 -7.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.937 -4.406 -7.687 1.00 0.00 H new ATOM 197 N LEU A 13 5.270 0.222 -3.318 1.00 0.00 N ATOM 198 CA LEU A 13 6.014 1.469 -3.369 1.00 0.00 C ATOM 199 C LEU A 13 7.489 1.190 -3.072 1.00 0.00 C ATOM 200 O LEU A 13 8.371 1.689 -3.769 1.00 0.00 O ATOM 201 CB LEU A 13 5.385 2.507 -2.438 1.00 0.00 C ATOM 202 CG LEU A 13 6.011 3.903 -2.469 1.00 0.00 C ATOM 203 CD1 LEU A 13 4.959 4.970 -2.775 1.00 0.00 C ATOM 204 CD2 LEU A 13 6.763 4.195 -1.169 1.00 0.00 C ATOM 0 H LEU A 13 4.375 0.279 -2.831 1.00 0.00 H new ATOM 0 HA LEU A 13 5.966 1.901 -4.369 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.328 2.599 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.438 2.129 -1.417 1.00 0.00 H new ATOM 0 HG LEU A 13 6.742 3.932 -3.277 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.431 5.952 -2.791 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.508 4.768 -3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.187 4.951 -2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.198 5.193 -1.217 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.071 4.141 -0.328 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.556 3.459 -1.034 1.00 0.00 H new ATOM 216 N LEU A 14 7.710 0.394 -2.036 1.00 0.00 N ATOM 217 CA LEU A 14 9.063 0.041 -1.639 1.00 0.00 C ATOM 218 C LEU A 14 9.602 -1.036 -2.583 1.00 0.00 C ATOM 219 O LEU A 14 10.722 -0.926 -3.080 1.00 0.00 O ATOM 220 CB LEU A 14 9.101 -0.360 -0.163 1.00 0.00 C ATOM 221 CG LEU A 14 10.176 0.317 0.688 1.00 0.00 C ATOM 222 CD1 LEU A 14 9.960 0.028 2.175 1.00 0.00 C ATOM 223 CD2 LEU A 14 11.577 -0.085 0.224 1.00 0.00 C ATOM 0 H LEU A 14 6.975 -0.016 -1.460 1.00 0.00 H new ATOM 0 HA LEU A 14 9.724 0.903 -1.728 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.128 -0.143 0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.245 -1.439 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 14 10.090 1.395 0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.738 0.521 2.758 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.984 0.404 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 14 10.004 -1.047 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.322 0.411 0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.693 -1.165 0.310 1.00 0.00 H new ATOM 0 HD23 LEU A 14 11.716 0.213 -0.815 1.00 0.00 H new