USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 168 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -2.28 K(o=-2.3,f=-1.3) USER MOD Single : A 3 THR OG1 : rot 70:sc= 1.01 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl -140:sc= 0 (180deg=-0.121) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= -0.0375 (180deg=-0.299) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.862 -19.018 1.111 1.00 0.00 N ATOM 2 CA LYS A 1 -2.139 -17.766 0.970 1.00 0.00 C ATOM 3 C LYS A 1 -0.650 -18.060 0.781 1.00 0.00 C ATOM 4 O LYS A 1 0.087 -18.199 1.757 1.00 0.00 O ATOM 5 CB LYS A 1 -2.439 -16.838 2.149 1.00 0.00 C ATOM 6 CG LYS A 1 -2.334 -15.370 1.731 1.00 0.00 C ATOM 7 CD LYS A 1 -2.728 -14.442 2.883 1.00 0.00 C ATOM 8 CE LYS A 1 -3.717 -13.374 2.413 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.422 -12.776 3.569 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.875 -18.821 1.240 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.727 -19.595 0.256 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.502 -19.535 1.938 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.473 -17.231 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.440 -17.041 2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -1.741 -17.039 2.962 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.314 -15.150 1.415 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.981 -15.185 0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.173 -15.026 3.689 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -1.837 -13.964 3.290 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.188 -12.597 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.440 -13.816 1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.090 -12.053 3.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.943 -13.517 4.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.730 -12.337 4.209 1.00 0.00 H new ATOM 19 N ASN A 2 -0.250 -18.145 -0.479 1.00 0.00 N ATOM 20 CA ASN A 2 1.138 -18.421 -0.807 1.00 0.00 C ATOM 21 C ASN A 2 1.839 -17.112 -1.174 1.00 0.00 C ATOM 22 O ASN A 2 1.594 -16.549 -2.241 1.00 0.00 O ATOM 23 CB ASN A 2 1.244 -19.366 -2.006 1.00 0.00 C ATOM 24 CG ASN A 2 0.458 -18.825 -3.202 1.00 0.00 C ATOM 25 OD1 ASN A 2 1.002 -18.228 -4.117 1.00 0.00 O ATOM 26 ND2 ASN A 2 -0.848 -19.065 -3.144 1.00 0.00 N ATOM 0 H ASN A 2 -0.863 -18.027 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 2 1.604 -18.887 0.061 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.291 -19.493 -2.282 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.865 -20.350 -1.732 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.459 -18.744 -3.894 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -1.239 -19.571 -2.349 1.00 0.00 H new ATOM 32 N THR A 3 2.699 -16.665 -0.271 1.00 0.00 N ATOM 33 CA THR A 3 3.438 -15.432 -0.486 1.00 0.00 C ATOM 34 C THR A 3 2.547 -14.386 -1.158 1.00 0.00 C ATOM 35 O THR A 3 2.761 -14.034 -2.317 1.00 0.00 O ATOM 36 CB THR A 3 4.694 -15.769 -1.293 1.00 0.00 C ATOM 37 OG1 THR A 3 4.216 -15.938 -2.625 1.00 0.00 O ATOM 38 CG2 THR A 3 5.274 -17.137 -0.930 1.00 0.00 C ATOM 0 H THR A 3 2.901 -17.135 0.612 1.00 0.00 H new ATOM 0 HA THR A 3 3.750 -14.988 0.459 1.00 0.00 H new ATOM 0 HB THR A 3 5.448 -14.999 -1.128 1.00 0.00 H new ATOM 0 HG1 THR A 3 3.938 -15.070 -2.986 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.163 -17.326 -1.531 1.00 0.00 H new ATOM 0 HG22 THR A 3 5.541 -17.150 0.127 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.532 -17.911 -1.126 1.00 0.00 H new ATOM 46 N ALA A 4 1.565 -13.919 -0.401 1.00 0.00 N ATOM 47 CA ALA A 4 0.640 -12.919 -0.908 1.00 0.00 C ATOM 48 C ALA A 4 0.951 -11.567 -0.262 1.00 0.00 C ATOM 49 O ALA A 4 0.786 -10.523 -0.892 1.00 0.00 O ATOM 50 CB ALA A 4 -0.797 -13.374 -0.644 1.00 0.00 C ATOM 0 H ALA A 4 1.390 -14.214 0.559 1.00 0.00 H new ATOM 0 HA ALA A 4 0.754 -12.803 -1.986 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.492 -12.625 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.976 -14.324 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.948 -13.498 0.428 1.00 0.00 H new ATOM 56 N GLY A 5 1.396 -11.631 0.984 1.00 0.00 N ATOM 57 CA GLY A 5 1.731 -10.425 1.721 1.00 0.00 C ATOM 58 C GLY A 5 3.072 -9.854 1.256 1.00 0.00 C ATOM 59 O GLY A 5 3.266 -8.639 1.251 1.00 0.00 O ATOM 0 H GLY A 5 1.532 -12.499 1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.947 -9.680 1.583 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.776 -10.647 2.787 1.00 0.00 H new ATOM 63 N GLU A 6 3.964 -10.757 0.876 1.00 0.00 N ATOM 64 CA GLU A 6 5.282 -10.359 0.410 1.00 0.00 C ATOM 65 C GLU A 6 5.157 -9.368 -0.750 1.00 0.00 C ATOM 66 O GLU A 6 6.108 -8.654 -1.065 1.00 0.00 O ATOM 67 CB GLU A 6 6.112 -11.578 0.003 1.00 0.00 C ATOM 68 CG GLU A 6 7.288 -11.783 0.960 1.00 0.00 C ATOM 69 CD GLU A 6 8.407 -12.582 0.289 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.129 -13.529 -0.462 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.603 -12.187 0.569 1.00 0.00 O ATOM 0 H GLU A 6 3.800 -11.764 0.881 1.00 0.00 H new ATOM 0 HA GLU A 6 5.802 -9.865 1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.482 -12.467 -0.000 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.484 -11.447 -1.013 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.671 -10.815 1.284 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.948 -12.306 1.853 1.00 0.00 H new ATOM 77 N MET A 7 3.978 -9.358 -1.352 1.00 0.00 N ATOM 78 CA MET A 7 3.717 -8.466 -2.470 1.00 0.00 C ATOM 79 C MET A 7 2.951 -7.223 -2.013 1.00 0.00 C ATOM 80 O MET A 7 3.519 -6.135 -1.934 1.00 0.00 O ATOM 81 CB MET A 7 2.901 -9.205 -3.534 1.00 0.00 C ATOM 82 CG MET A 7 3.806 -10.068 -4.417 1.00 0.00 C ATOM 83 SD MET A 7 2.825 -11.249 -5.327 1.00 0.00 S ATOM 84 CE MET A 7 4.087 -12.437 -5.752 1.00 0.00 C ATOM 0 H MET A 7 3.192 -9.953 -1.088 1.00 0.00 H new ATOM 0 HA MET A 7 4.673 -8.149 -2.887 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.152 -9.833 -3.052 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.364 -8.485 -4.151 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.363 -9.436 -5.109 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.539 -10.589 -3.801 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.643 -13.249 -6.328 1.00 0.00 H new ATOM 0 HE2 MET A 7 4.859 -11.950 -6.348 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.531 -12.838 -4.841 1.00 0.00 H new ATOM 92 N ALA A 8 1.673 -7.426 -1.725 1.00 0.00 N ATOM 93 CA ALA A 8 0.825 -6.335 -1.279 1.00 0.00 C ATOM 94 C ALA A 8 1.459 -5.668 -0.056 1.00 0.00 C ATOM 95 O ALA A 8 1.139 -4.526 0.267 1.00 0.00 O ATOM 96 CB ALA A 8 -0.580 -6.867 -0.988 1.00 0.00 C ATOM 0 H ALA A 8 1.205 -8.330 -1.792 1.00 0.00 H new ATOM 0 HA ALA A 8 0.734 -5.578 -2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.217 -6.048 -0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.998 -7.305 -1.894 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.527 -7.627 -0.209 1.00 0.00 H new ATOM 102 N GLY A 9 2.346 -6.411 0.589 1.00 0.00 N ATOM 103 CA GLY A 9 3.028 -5.906 1.769 1.00 0.00 C ATOM 104 C GLY A 9 3.895 -4.693 1.423 1.00 0.00 C ATOM 105 O GLY A 9 4.109 -3.819 2.262 1.00 0.00 O ATOM 0 H GLY A 9 2.608 -7.358 0.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.295 -5.630 2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.650 -6.692 2.198 1.00 0.00 H new ATOM 109 N ALA A 10 4.371 -4.679 0.187 1.00 0.00 N ATOM 110 CA ALA A 10 5.209 -3.587 -0.279 1.00 0.00 C ATOM 111 C ALA A 10 4.326 -2.492 -0.881 1.00 0.00 C ATOM 112 O ALA A 10 4.756 -1.348 -1.015 1.00 0.00 O ATOM 113 CB ALA A 10 6.235 -4.123 -1.280 1.00 0.00 C ATOM 0 H ALA A 10 4.193 -5.406 -0.506 1.00 0.00 H new ATOM 0 HA ALA A 10 5.761 -3.146 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.864 -3.304 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.856 -4.877 -0.796 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.717 -4.570 -2.128 1.00 0.00 H new ATOM 119 N PHE A 11 3.108 -2.881 -1.226 1.00 0.00 N ATOM 120 CA PHE A 11 2.160 -1.948 -1.810 1.00 0.00 C ATOM 121 C PHE A 11 1.623 -0.980 -0.752 1.00 0.00 C ATOM 122 O PHE A 11 1.554 0.225 -0.987 1.00 0.00 O ATOM 123 CB PHE A 11 1.000 -2.775 -2.364 1.00 0.00 C ATOM 124 CG PHE A 11 -0.319 -2.007 -2.467 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.405 -0.908 -3.265 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.405 -2.422 -1.762 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.629 -0.194 -3.360 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.629 -1.709 -1.857 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.715 -0.610 -2.654 1.00 0.00 C ATOM 0 H PHE A 11 2.755 -3.831 -1.112 1.00 0.00 H new ATOM 0 HA PHE A 11 2.647 -1.361 -2.588 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.271 -3.145 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.852 -3.647 -1.727 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.457 -0.579 -3.826 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.336 -3.295 -1.129 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.698 0.679 -3.992 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.491 -2.039 -1.297 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.646 -0.067 -2.726 1.00 0.00 H new ATOM 138 N VAL A 12 1.256 -1.545 0.388 1.00 0.00 N ATOM 139 CA VAL A 12 0.726 -0.748 1.481 1.00 0.00 C ATOM 140 C VAL A 12 1.525 0.553 1.591 1.00 0.00 C ATOM 141 O VAL A 12 0.952 1.622 1.803 1.00 0.00 O ATOM 142 CB VAL A 12 0.733 -1.564 2.775 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.577 -2.337 2.942 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.936 -2.508 2.822 1.00 0.00 C ATOM 0 H VAL A 12 1.315 -2.545 0.579 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.312 -0.478 1.288 1.00 0.00 H new ATOM 0 HB VAL A 12 0.821 -0.868 3.609 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.546 -2.909 3.869 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.411 -1.636 2.975 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.708 -3.017 2.100 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.917 -3.076 3.752 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.893 -3.195 1.977 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.857 -1.927 2.771 1.00 0.00 H new ATOM 154 N ALA A 13 2.835 0.421 1.442 1.00 0.00 N ATOM 155 CA ALA A 13 3.717 1.572 1.522 1.00 0.00 C ATOM 156 C ALA A 13 3.628 2.369 0.219 1.00 0.00 C ATOM 157 O ALA A 13 3.377 3.573 0.238 1.00 0.00 O ATOM 158 CB ALA A 13 5.142 1.104 1.823 1.00 0.00 C ATOM 0 H ALA A 13 3.307 -0.466 1.266 1.00 0.00 H new ATOM 0 HA ALA A 13 3.413 2.233 2.334 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.804 1.968 1.883 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.156 0.569 2.773 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.483 0.441 1.028 1.00 0.00 H new ATOM 164 N VAL A 14 3.839 1.665 -0.883 1.00 0.00 N ATOM 165 CA VAL A 14 3.786 2.290 -2.194 1.00 0.00 C ATOM 166 C VAL A 14 2.473 3.063 -2.333 1.00 0.00 C ATOM 167 O VAL A 14 2.363 3.963 -3.163 1.00 0.00 O ATOM 168 CB VAL A 14 3.978 1.236 -3.286 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.754 1.838 -4.675 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.361 0.588 -3.185 1.00 0.00 C ATOM 0 H VAL A 14 4.047 0.667 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 4.599 3.007 -2.308 1.00 0.00 H new ATOM 0 HB VAL A 14 3.231 0.457 -3.135 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.897 1.068 -5.433 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.739 2.230 -4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.467 2.646 -4.841 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.472 -0.157 -3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.130 1.352 -3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.467 0.107 -2.213 1.00 0.00 H new ATOM 180 N PHE A 15 1.509 2.680 -1.508 1.00 0.00 N ATOM 181 CA PHE A 15 0.207 3.326 -1.528 1.00 0.00 C ATOM 182 C PHE A 15 0.192 4.558 -0.622 1.00 0.00 C ATOM 183 O PHE A 15 -0.227 5.636 -1.040 1.00 0.00 O ATOM 184 CB PHE A 15 -0.806 2.306 -1.001 1.00 0.00 C ATOM 185 CG PHE A 15 -2.193 2.892 -0.728 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.060 3.092 -1.756 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.558 3.210 0.543 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.347 3.636 -1.503 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.845 3.754 0.795 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.713 3.954 -0.232 1.00 0.00 C ATOM 0 H PHE A 15 1.603 1.931 -0.822 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.032 3.651 -2.541 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.901 1.496 -1.724 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.420 1.868 -0.081 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.770 2.837 -2.765 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.870 3.049 1.360 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.035 3.797 -2.320 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.135 4.009 1.804 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.693 4.365 -0.039 1.00 0.00 H new ATOM 199 N LEU A 16 0.654 4.358 0.604 1.00 0.00 N ATOM 200 CA LEU A 16 0.699 5.439 1.573 1.00 0.00 C ATOM 201 C LEU A 16 1.710 6.490 1.112 1.00 0.00 C ATOM 202 O LEU A 16 1.398 7.679 1.066 1.00 0.00 O ATOM 203 CB LEU A 16 0.975 4.891 2.975 1.00 0.00 C ATOM 204 CG LEU A 16 0.972 5.919 4.108 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.386 6.615 4.213 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.390 5.275 5.433 1.00 0.00 C ATOM 0 H LEU A 16 1.001 3.462 0.948 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.269 5.935 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.228 4.130 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.945 4.393 2.965 1.00 0.00 H new ATOM 0 HG LEU A 16 1.710 6.687 3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.361 7.341 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.606 7.127 3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.160 5.874 4.412 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.380 6.027 6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.693 4.475 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.395 4.864 5.337 1.00 0.00 H new ATOM 217 N LEU A 17 2.902 6.013 0.782 1.00 0.00 N ATOM 218 CA LEU A 17 3.961 6.897 0.327 1.00 0.00 C ATOM 219 C LEU A 17 3.472 7.690 -0.887 1.00 0.00 C ATOM 220 O LEU A 17 3.917 8.812 -1.120 1.00 0.00 O ATOM 221 CB LEU A 17 5.244 6.105 0.067 1.00 0.00 C ATOM 222 CG LEU A 17 5.936 6.369 -1.272 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.542 7.774 -1.308 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.976 5.289 -1.575 1.00 0.00 C ATOM 0 H LEU A 17 3.157 5.026 0.821 1.00 0.00 H new ATOM 0 HA LEU A 17 4.211 7.622 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.951 6.323 0.868 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.010 5.042 0.129 1.00 0.00 H new ATOM 0 HG LEU A 17 5.184 6.321 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.028 7.936 -2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.754 8.514 -1.170 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.277 7.874 -0.509 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.453 5.501 -2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.730 5.279 -0.788 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.487 4.316 -1.621 1.00 0.00 H new ATOM 235 N ALA A 18 2.561 7.074 -1.627 1.00 0.00 N ATOM 236 CA ALA A 18 2.006 7.710 -2.811 1.00 0.00 C ATOM 237 C ALA A 18 1.049 8.825 -2.385 1.00 0.00 C ATOM 238 O ALA A 18 1.017 9.889 -3.001 1.00 0.00 O ATOM 239 CB ALA A 18 1.321 6.655 -3.682 1.00 0.00 C ATOM 0 H ALA A 18 2.194 6.143 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 18 2.796 8.165 -3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.905 7.131 -4.570 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.050 5.902 -3.982 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.520 6.180 -3.116 1.00 0.00 H new ATOM 245 N MET A 19 0.294 8.544 -1.333 1.00 0.00 N ATOM 246 CA MET A 19 -0.660 9.510 -0.817 1.00 0.00 C ATOM 247 C MET A 19 0.030 10.537 0.084 1.00 0.00 C ATOM 248 O MET A 19 -0.617 11.439 0.613 1.00 0.00 O ATOM 249 CB MET A 19 -1.746 8.782 -0.022 1.00 0.00 C ATOM 250 CG MET A 19 -3.112 8.934 -0.693 1.00 0.00 C ATOM 251 SD MET A 19 -4.328 9.446 0.508 1.00 0.00 S ATOM 252 CE MET A 19 -4.098 11.215 0.448 1.00 0.00 C ATOM 0 H MET A 19 0.324 7.661 -0.824 1.00 0.00 H new ATOM 0 HA MET A 19 -1.106 10.037 -1.661 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.494 7.725 0.061 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.788 9.181 0.992 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.052 9.667 -1.497 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.411 7.989 -1.146 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.160 11.624 1.456 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.119 11.441 0.024 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.874 11.662 -0.173 1.00 0.00 H new ATOM 260 N PHE A 20 1.336 10.364 0.230 1.00 0.00 N ATOM 261 CA PHE A 20 2.122 11.264 1.057 1.00 0.00 C ATOM 262 C PHE A 20 2.670 12.429 0.231 1.00 0.00 C ATOM 263 O PHE A 20 2.959 13.496 0.773 1.00 0.00 O ATOM 264 CB PHE A 20 3.294 10.452 1.613 1.00 0.00 C ATOM 265 CG PHE A 20 4.216 11.246 2.540 1.00 0.00 C ATOM 266 CD1 PHE A 20 4.969 12.264 2.043 1.00 0.00 C ATOM 267 CD2 PHE A 20 4.283 10.934 3.862 1.00 0.00 C ATOM 268 CE1 PHE A 20 5.826 13.000 2.903 1.00 0.00 C ATOM 269 CE2 PHE A 20 5.139 11.671 4.723 1.00 0.00 C ATOM 270 CZ PHE A 20 5.893 12.689 4.225 1.00 0.00 C ATOM 0 H PHE A 20 1.869 9.614 -0.210 1.00 0.00 H new ATOM 0 HA PHE A 20 1.501 11.678 1.851 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.902 9.592 2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.880 10.062 0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.915 12.513 0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.685 10.126 4.257 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.425 13.807 2.507 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.192 11.424 5.773 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.544 13.249 4.880 1.00 0.00 H new ATOM 279 N TYR A 21 2.797 12.187 -1.065 1.00 0.00 N ATOM 280 CA TYR A 21 3.305 13.203 -1.970 1.00 0.00 C ATOM 281 C TYR A 21 2.555 14.524 -1.790 1.00 0.00 C ATOM 282 O TYR A 21 3.166 15.557 -1.522 1.00 0.00 O ATOM 283 CB TYR A 21 3.051 12.674 -3.384 1.00 0.00 C ATOM 284 CG TYR A 21 4.091 11.662 -3.866 1.00 0.00 C ATOM 285 CD1 TYR A 21 4.009 10.343 -3.467 1.00 0.00 C ATOM 286 CD2 TYR A 21 5.113 12.067 -4.702 1.00 0.00 C ATOM 287 CE1 TYR A 21 4.988 9.391 -3.921 1.00 0.00 C ATOM 288 CE2 TYR A 21 6.092 11.114 -5.155 1.00 0.00 C ATOM 289 CZ TYR A 21 5.982 9.823 -4.743 1.00 0.00 C ATOM 290 OH TYR A 21 6.907 8.924 -5.172 1.00 0.00 O ATOM 0 H TYR A 21 2.557 11.301 -1.510 1.00 0.00 H new ATOM 0 HA TYR A 21 4.361 13.394 -1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.065 12.209 -3.415 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.029 13.515 -4.077 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.210 10.025 -2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.178 13.098 -5.016 1.00 0.00 H new ATOM 0 HE1 TYR A 21 4.935 8.356 -3.616 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.897 11.418 -5.808 1.00 0.00 H new ATOM 0 HH TYR A 21 7.555 9.374 -5.753 1.00 0.00 H new ATOM 299 N GLU A 22 1.241 14.446 -1.943 1.00 0.00 N ATOM 300 CA GLU A 22 0.400 15.623 -1.800 1.00 0.00 C ATOM 301 C GLU A 22 0.485 16.166 -0.372 1.00 0.00 C ATOM 302 O GLU A 22 0.300 17.361 -0.147 1.00 0.00 O ATOM 303 CB GLU A 22 -1.048 15.312 -2.183 1.00 0.00 C ATOM 304 CG GLU A 22 -1.503 16.182 -3.356 1.00 0.00 C ATOM 305 CD GLU A 22 -2.385 15.384 -4.320 1.00 0.00 C ATOM 306 OE1 GLU A 22 -2.330 14.146 -4.329 1.00 0.00 O ATOM 307 OE2 GLU A 22 -3.147 16.098 -5.078 1.00 0.00 O ATOM 0 H GLU A 22 0.738 13.587 -2.164 1.00 0.00 H new ATOM 0 HA GLU A 22 0.765 16.391 -2.482 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.139 14.259 -2.449 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.699 15.482 -1.326 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.055 17.044 -2.982 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.633 16.567 -3.887 1.00 0.00 H new ATOM 313 N GLY A 23 0.766 15.262 0.555 1.00 0.00 N ATOM 314 CA GLY A 23 0.878 15.635 1.955 1.00 0.00 C ATOM 315 C GLY A 23 1.745 16.885 2.121 1.00 0.00 C ATOM 316 O GLY A 23 1.521 17.684 3.029 1.00 0.00 O ATOM 0 H GLY A 23 0.919 14.272 0.364 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.114 15.819 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.310 14.810 2.521 1.00 0.00 H new ATOM 320 N LEU A 24 2.717 17.014 1.231 1.00 0.00 N ATOM 321 CA LEU A 24 3.619 18.153 1.267 1.00 0.00 C ATOM 322 C LEU A 24 2.805 19.446 1.176 1.00 0.00 C ATOM 323 O LEU A 24 1.594 19.437 1.389 1.00 0.00 O ATOM 324 CB LEU A 24 4.690 18.024 0.183 1.00 0.00 C ATOM 325 CG LEU A 24 6.131 17.883 0.677 1.00 0.00 C ATOM 326 CD1 LEU A 24 7.034 17.309 -0.418 1.00 0.00 C ATOM 327 CD2 LEU A 24 6.659 19.215 1.215 1.00 0.00 C ATOM 0 H LEU A 24 2.900 16.349 0.480 1.00 0.00 H new ATOM 0 HA LEU A 24 4.159 18.181 2.214 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.452 17.157 -0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.632 18.900 -0.463 1.00 0.00 H new ATOM 0 HG LEU A 24 6.140 17.174 1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.052 17.219 -0.040 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.668 16.325 -0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.025 17.973 -1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.685 19.087 1.560 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.633 19.963 0.423 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.035 19.545 2.046 1.00 0.00 H new ATOM 338 N LYS A 25 3.504 20.526 0.860 1.00 0.00 N ATOM 339 CA LYS A 25 2.861 21.824 0.737 1.00 0.00 C ATOM 340 C LYS A 25 1.512 21.656 0.036 1.00 0.00 C ATOM 341 O LYS A 25 0.643 22.520 0.139 1.00 0.00 O ATOM 342 CB LYS A 25 3.794 22.821 0.046 1.00 0.00 C ATOM 343 CG LYS A 25 4.385 22.223 -1.232 1.00 0.00 C ATOM 344 CD LYS A 25 3.776 22.875 -2.474 1.00 0.00 C ATOM 345 CE LYS A 25 2.696 21.983 -3.089 1.00 0.00 C ATOM 346 NZ LYS A 25 3.300 20.771 -3.684 1.00 0.00 N ATOM 0 H LYS A 25 4.509 20.529 0.685 1.00 0.00 H new ATOM 0 HA LYS A 25 2.658 22.243 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.245 23.732 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.598 23.103 0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.466 22.362 -1.237 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.202 21.149 -1.254 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.347 23.841 -2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.558 23.065 -3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.973 21.698 -2.325 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.151 22.537 -3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.670 20.395 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.220 21.012 -4.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.436 20.052 -2.945 1.00 0.00 H new TER 356 LYS A 25