USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 336 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 MET CE :methyl -114:sc= -10.2! (180deg=-14.8!) USER MOD Single : A 1 MET N :NH3+ -169:sc= 0.388 (180deg=0.277) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= -3.25! (180deg=-3.9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.209 K(o=-0.21,f=-2.2!) USER MOD Single : B 12 LYS NZ :NH3+ -168:sc= -0.0515 (180deg=-0.301) USER MOD Single : B 16 THR OG1 : rot 87:sc= -6.89! USER MOD Single : B 18 HIS : no HD1:sc= -3.13! C(o=-3.1!,f=-6.8!) USER MOD Single : B 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 34 LYS NZ :NH3+ -141:sc= -1.84! (180deg=-2.53!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 14.701 -4.614 8.737 1.00 0.00 N ATOM 2 CA MET A 1 13.790 -3.440 8.681 1.00 0.00 C ATOM 3 C MET A 1 12.984 -3.296 9.972 1.00 0.00 C ATOM 4 O MET A 1 13.459 -3.654 11.050 1.00 0.00 O ATOM 5 CB MET A 1 12.865 -3.585 7.475 1.00 0.00 C ATOM 6 CG MET A 1 12.866 -4.967 6.846 1.00 0.00 C ATOM 7 SD MET A 1 12.125 -6.224 7.910 1.00 0.00 S ATOM 8 CE MET A 1 10.715 -5.335 8.568 1.00 0.00 C ATOM 0 H1 MET A 1 15.362 -4.579 7.935 1.00 0.00 H new ATOM 0 H2 MET A 1 15.237 -4.595 9.628 1.00 0.00 H new ATOM 0 H3 MET A 1 14.142 -5.490 8.687 1.00 0.00 H new ATOM 0 HA MET A 1 14.387 -2.534 8.575 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.848 -3.339 7.781 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.156 -2.855 6.720 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.323 -4.931 5.902 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.891 -5.254 6.613 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.843 -5.193 9.641 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.637 -4.364 8.080 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.806 -5.907 8.384 1.00 0.00 H new ATOM 20 N TRP A 2 11.775 -2.750 9.863 1.00 0.00 N ATOM 21 CA TRP A 2 10.921 -2.537 11.030 1.00 0.00 C ATOM 22 C TRP A 2 9.590 -3.282 10.912 1.00 0.00 C ATOM 23 O TRP A 2 9.368 -4.283 11.594 1.00 0.00 O ATOM 24 CB TRP A 2 10.656 -1.037 11.217 1.00 0.00 C ATOM 25 CG TRP A 2 11.439 -0.191 10.277 1.00 0.00 C ATOM 26 CD1 TRP A 2 12.570 0.533 10.518 1.00 0.00 C ATOM 27 CD2 TRP A 2 11.119 -0.004 8.917 1.00 0.00 C ATOM 28 NE1 TRP A 2 12.971 1.162 9.359 1.00 0.00 N ATOM 29 CE2 TRP A 2 12.084 0.840 8.360 1.00 0.00 C ATOM 30 CE3 TRP A 2 10.093 -0.484 8.124 1.00 0.00 C ATOM 31 CZ2 TRP A 2 12.044 1.212 7.022 1.00 0.00 C ATOM 32 CZ3 TRP A 2 10.048 -0.121 6.807 1.00 0.00 C ATOM 33 CH2 TRP A 2 11.018 0.719 6.261 1.00 0.00 C ATOM 0 H TRP A 2 11.365 -2.447 8.980 1.00 0.00 H new ATOM 0 HA TRP A 2 11.449 -2.934 11.897 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.593 -0.840 11.076 1.00 0.00 H new ATOM 0 HB3 TRP A 2 10.899 -0.755 12.241 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.074 0.603 11.471 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.788 1.765 9.260 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.339 -1.136 8.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.793 1.865 6.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 9.250 -0.490 6.180 1.00 0.00 H new ATOM 0 HH2 TRP A 2 10.959 0.986 5.216 1.00 0.00 H new ATOM 44 N LYS A 3 8.695 -2.770 10.065 1.00 0.00 N ATOM 45 CA LYS A 3 7.375 -3.369 9.891 1.00 0.00 C ATOM 46 C LYS A 3 7.099 -3.797 8.451 1.00 0.00 C ATOM 47 O LYS A 3 6.279 -4.682 8.208 1.00 0.00 O ATOM 48 CB LYS A 3 6.289 -2.399 10.364 1.00 0.00 C ATOM 49 CG LYS A 3 6.283 -1.067 9.636 1.00 0.00 C ATOM 50 CD LYS A 3 7.468 -0.221 10.020 1.00 0.00 C ATOM 51 CE LYS A 3 7.469 1.105 9.281 1.00 0.00 C ATOM 52 NZ LYS A 3 6.092 1.544 8.922 1.00 0.00 N ATOM 0 H LYS A 3 8.862 -1.944 9.491 1.00 0.00 H new ATOM 0 HA LYS A 3 7.358 -4.273 10.500 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.315 -2.873 10.239 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.420 -2.217 11.431 1.00 0.00 H new ATOM 0 HG2 LYS A 3 6.292 -1.240 8.560 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.362 -0.530 9.865 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.454 -0.040 11.095 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.389 -0.762 9.800 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.942 1.866 9.902 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.069 1.015 8.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.115 2.534 8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.725 0.944 8.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.473 1.460 9.754 1.00 0.00 H new ATOM 66 N VAL A 4 7.778 -3.156 7.512 1.00 0.00 N ATOM 67 CA VAL A 4 7.621 -3.434 6.084 1.00 0.00 C ATOM 68 C VAL A 4 7.455 -4.912 5.793 1.00 0.00 C ATOM 69 O VAL A 4 6.650 -5.282 4.941 1.00 0.00 O ATOM 70 CB VAL A 4 8.833 -2.918 5.306 1.00 0.00 C ATOM 71 CG1 VAL A 4 10.088 -3.196 6.080 1.00 0.00 C ATOM 72 CG2 VAL A 4 8.936 -3.551 3.938 1.00 0.00 C ATOM 0 H VAL A 4 8.458 -2.424 7.716 1.00 0.00 H new ATOM 0 HA VAL A 4 6.714 -2.919 5.768 1.00 0.00 H new ATOM 0 HB VAL A 4 8.705 -1.844 5.170 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.949 -2.827 5.522 1.00 0.00 H new ATOM 0 HG12 VAL A 4 10.039 -2.693 7.046 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.190 -4.270 6.235 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.810 -3.157 3.420 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.033 -4.632 4.043 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.039 -3.322 3.363 1.00 0.00 H new ATOM 82 N GLY A 5 8.220 -5.746 6.489 1.00 0.00 N ATOM 83 CA GLY A 5 8.139 -7.176 6.275 1.00 0.00 C ATOM 84 C GLY A 5 6.755 -7.584 5.874 1.00 0.00 C ATOM 85 O GLY A 5 6.563 -8.288 4.883 1.00 0.00 O ATOM 0 H GLY A 5 8.894 -5.456 7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 5 8.847 -7.472 5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.426 -7.700 7.187 1.00 0.00 H new ATOM 89 N PHE A 6 5.788 -7.096 6.624 1.00 0.00 N ATOM 90 CA PHE A 6 4.412 -7.358 6.327 1.00 0.00 C ATOM 91 C PHE A 6 3.663 -6.058 6.111 1.00 0.00 C ATOM 92 O PHE A 6 2.483 -6.067 5.794 1.00 0.00 O ATOM 93 CB PHE A 6 3.763 -8.150 7.432 1.00 0.00 C ATOM 94 CG PHE A 6 4.687 -9.121 8.113 1.00 0.00 C ATOM 95 CD1 PHE A 6 4.977 -10.344 7.530 1.00 0.00 C ATOM 96 CD2 PHE A 6 5.267 -8.809 9.332 1.00 0.00 C ATOM 97 CE1 PHE A 6 5.829 -11.239 8.152 1.00 0.00 C ATOM 98 CE2 PHE A 6 6.119 -9.700 9.958 1.00 0.00 C ATOM 99 CZ PHE A 6 6.400 -10.917 9.367 1.00 0.00 C ATOM 0 H PHE A 6 5.941 -6.513 7.447 1.00 0.00 H new ATOM 0 HA PHE A 6 4.371 -7.948 5.412 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.367 -7.459 8.176 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.915 -8.698 7.022 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.533 -10.601 6.580 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.051 -7.859 9.798 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.047 -12.189 7.687 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.565 -9.445 10.908 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.065 -11.615 9.854 1.00 0.00 H new ATOM 109 N PHE A 7 4.343 -4.930 6.296 1.00 0.00 N ATOM 110 CA PHE A 7 3.688 -3.647 6.124 1.00 0.00 C ATOM 111 C PHE A 7 3.660 -3.220 4.672 1.00 0.00 C ATOM 112 O PHE A 7 2.709 -2.586 4.217 1.00 0.00 O ATOM 113 CB PHE A 7 4.347 -2.593 7.000 1.00 0.00 C ATOM 114 CG PHE A 7 3.673 -2.471 8.326 1.00 0.00 C ATOM 115 CD1 PHE A 7 3.450 -3.597 9.100 1.00 0.00 C ATOM 116 CD2 PHE A 7 3.251 -1.244 8.791 1.00 0.00 C ATOM 117 CE1 PHE A 7 2.813 -3.498 10.320 1.00 0.00 C ATOM 118 CE2 PHE A 7 2.618 -1.137 10.011 1.00 0.00 C ATOM 119 CZ PHE A 7 2.396 -2.264 10.777 1.00 0.00 C ATOM 0 H PHE A 7 5.327 -4.882 6.560 1.00 0.00 H new ATOM 0 HA PHE A 7 2.651 -3.756 6.441 1.00 0.00 H new ATOM 0 HB2 PHE A 7 5.396 -2.848 7.148 1.00 0.00 H new ATOM 0 HB3 PHE A 7 4.322 -1.630 6.490 1.00 0.00 H new ATOM 0 HD1 PHE A 7 3.778 -4.563 8.745 1.00 0.00 H new ATOM 0 HD2 PHE A 7 3.418 -0.359 8.195 1.00 0.00 H new ATOM 0 HE1 PHE A 7 2.641 -4.383 10.915 1.00 0.00 H new ATOM 0 HE2 PHE A 7 2.295 -0.170 10.368 1.00 0.00 H new ATOM 0 HZ PHE A 7 1.897 -2.180 11.731 1.00 0.00 H new ATOM 129 N LYS A 8 4.690 -3.593 3.943 1.00 0.00 N ATOM 130 CA LYS A 8 4.774 -3.276 2.532 1.00 0.00 C ATOM 131 C LYS A 8 3.621 -3.944 1.796 1.00 0.00 C ATOM 132 O LYS A 8 3.306 -3.606 0.655 1.00 0.00 O ATOM 133 CB LYS A 8 6.084 -3.804 1.973 1.00 0.00 C ATOM 134 CG LYS A 8 6.099 -5.316 1.916 1.00 0.00 C ATOM 135 CD LYS A 8 7.456 -5.883 2.271 1.00 0.00 C ATOM 136 CE LYS A 8 7.565 -7.339 1.853 1.00 0.00 C ATOM 137 NZ LYS A 8 8.653 -7.553 0.859 1.00 0.00 N ATOM 0 H LYS A 8 5.485 -4.119 4.306 1.00 0.00 H new ATOM 0 HA LYS A 8 4.723 -2.195 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.242 -3.401 0.973 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.911 -3.455 2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 8 5.350 -5.712 2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.820 -5.644 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.237 -5.301 1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.621 -5.796 3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.751 -7.956 2.732 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.616 -7.666 1.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.694 -8.559 0.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.464 -6.984 0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.563 -7.265 1.273 1.00 0.00 H new ATOM 151 N ARG A 9 3.020 -4.925 2.459 1.00 0.00 N ATOM 152 CA ARG A 9 1.922 -5.678 1.881 1.00 0.00 C ATOM 153 C ARG A 9 0.647 -5.531 2.715 1.00 0.00 C ATOM 154 O ARG A 9 -0.345 -4.963 2.258 1.00 0.00 O ATOM 155 CB ARG A 9 2.309 -7.153 1.772 1.00 0.00 C ATOM 156 CG ARG A 9 2.966 -7.711 3.030 1.00 0.00 C ATOM 157 CD ARG A 9 4.385 -8.176 2.763 1.00 0.00 C ATOM 158 NE ARG A 9 4.417 -9.457 2.063 1.00 0.00 N ATOM 159 CZ ARG A 9 4.737 -9.589 0.779 1.00 0.00 C ATOM 160 NH1 ARG A 9 5.075 -8.523 0.064 1.00 0.00 N ATOM 161 NH2 ARG A 9 4.724 -10.786 0.210 1.00 0.00 N ATOM 0 H ARG A 9 3.279 -5.216 3.402 1.00 0.00 H new ATOM 0 HA ARG A 9 1.721 -5.279 0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.416 -7.738 1.549 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.991 -7.279 0.931 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.974 -6.946 3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.375 -8.545 3.410 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.907 -7.425 2.170 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.921 -8.265 3.708 1.00 0.00 H new ATOM 0 HE ARG A 9 4.180 -10.298 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.090 -7.601 0.499 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.320 -8.626 -0.921 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.468 -11.608 0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.970 -10.885 -0.775 1.00 0.00 H new ATOM 175 N ASN A 10 0.686 -6.055 3.938 1.00 0.00 N ATOM 176 CA ASN A 10 -0.454 -6.001 4.845 1.00 0.00 C ATOM 177 C ASN A 10 -0.817 -4.564 5.199 1.00 0.00 C ATOM 178 O ASN A 10 -1.698 -3.963 4.582 1.00 0.00 O ATOM 179 CB ASN A 10 -0.154 -6.792 6.105 1.00 0.00 C ATOM 180 CG ASN A 10 -1.280 -7.730 6.490 1.00 0.00 C ATOM 181 OD1 ASN A 10 -2.377 -7.666 5.934 1.00 0.00 O ATOM 182 ND2 ASN A 10 -1.013 -8.611 7.448 1.00 0.00 N ATOM 0 H ASN A 10 1.504 -6.526 4.325 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.310 -6.445 4.337 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.759 -7.369 5.958 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.034 -6.101 6.927 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.731 -9.270 7.750 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.090 -8.629 7.882 1.00 0.00 H new ATOM 189 N ARG A 11 -0.128 -4.020 6.197 1.00 0.00 N ATOM 190 CA ARG A 11 -0.366 -2.656 6.644 1.00 0.00 C ATOM 191 C ARG A 11 0.270 -1.648 5.690 1.00 0.00 C ATOM 192 O ARG A 11 0.924 -0.701 6.176 1.00 0.00 O ATOM 193 CB ARG A 11 0.188 -2.470 8.048 1.00 0.00 C ATOM 194 CG ARG A 11 -0.880 -2.459 9.133 1.00 0.00 C ATOM 195 CD ARG A 11 -1.289 -1.041 9.500 1.00 0.00 C ATOM 196 NE ARG A 11 -0.130 -0.168 9.660 1.00 0.00 N ATOM 197 CZ ARG A 11 0.039 0.669 10.677 1.00 0.00 C ATOM 198 NH1 ARG A 11 -0.908 0.809 11.596 1.00 0.00 N ATOM 199 NH2 ARG A 11 1.161 1.369 10.770 1.00 0.00 N ATOM 200 OXT ARG A 11 0.109 -1.816 4.464 1.00 0.00 O ATOM 0 H ARG A 11 0.604 -4.508 6.713 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.442 -2.480 6.654 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.898 -3.270 8.258 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.743 -1.533 8.088 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.754 -3.013 8.790 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.505 -2.971 10.019 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.943 -0.639 8.726 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.863 -1.056 10.426 1.00 0.00 H new ATOM 0 HE ARG A 11 0.596 -0.203 8.945 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.772 0.272 11.524 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.772 1.454 12.375 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.888 1.263 10.063 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.297 2.014 11.549 1.00 0.00 H new ATOM 215 N LYS B 12 9.253 0.126 0.027 1.00 0.00 N ATOM 216 CA LYS B 12 8.332 -0.042 1.182 1.00 0.00 C ATOM 217 C LYS B 12 7.839 1.305 1.690 1.00 0.00 C ATOM 218 O LYS B 12 6.765 1.398 2.283 1.00 0.00 O ATOM 219 CB LYS B 12 9.072 -0.800 2.293 1.00 0.00 C ATOM 220 CG LYS B 12 9.800 0.096 3.284 1.00 0.00 C ATOM 221 CD LYS B 12 11.007 0.771 2.650 1.00 0.00 C ATOM 222 CE LYS B 12 12.034 -0.248 2.185 1.00 0.00 C ATOM 223 NZ LYS B 12 12.445 -1.163 3.283 1.00 0.00 N ATOM 0 HA LYS B 12 7.457 -0.610 0.866 1.00 0.00 H new ATOM 0 HB2 LYS B 12 8.355 -1.416 2.836 1.00 0.00 H new ATOM 0 HB3 LYS B 12 9.793 -1.478 1.836 1.00 0.00 H new ATOM 0 HG2 LYS B 12 9.114 0.855 3.660 1.00 0.00 H new ATOM 0 HG3 LYS B 12 10.122 -0.495 4.141 1.00 0.00 H new ATOM 0 HD2 LYS B 12 10.684 1.376 1.803 1.00 0.00 H new ATOM 0 HD3 LYS B 12 11.466 1.449 3.370 1.00 0.00 H new ATOM 0 HE2 LYS B 12 11.620 -0.831 1.363 1.00 0.00 H new ATOM 0 HE3 LYS B 12 12.911 0.271 1.798 1.00 0.00 H new ATOM 0 HZ1 LYS B 12 13.283 -1.704 2.989 1.00 0.00 H new ATOM 0 HZ2 LYS B 12 12.673 -0.607 4.132 1.00 0.00 H new ATOM 0 HZ3 LYS B 12 11.667 -1.819 3.498 1.00 0.00 H new ATOM 239 N LEU B 13 8.625 2.352 1.458 1.00 0.00 N ATOM 240 CA LEU B 13 8.252 3.687 1.903 1.00 0.00 C ATOM 241 C LEU B 13 7.167 4.282 1.010 1.00 0.00 C ATOM 242 O LEU B 13 7.081 5.497 0.832 1.00 0.00 O ATOM 243 CB LEU B 13 9.476 4.599 1.952 1.00 0.00 C ATOM 244 CG LEU B 13 9.743 5.232 3.319 1.00 0.00 C ATOM 245 CD1 LEU B 13 11.009 4.662 3.938 1.00 0.00 C ATOM 246 CD2 LEU B 13 9.835 6.745 3.197 1.00 0.00 C ATOM 0 H LEU B 13 9.518 2.301 0.968 1.00 0.00 H new ATOM 0 HA LEU B 13 7.845 3.605 2.911 1.00 0.00 H new ATOM 0 HB2 LEU B 13 10.353 4.024 1.654 1.00 0.00 H new ATOM 0 HB3 LEU B 13 9.351 5.393 1.216 1.00 0.00 H new ATOM 0 HG LEU B 13 8.908 4.992 3.977 1.00 0.00 H new ATOM 0 HD11 LEU B 13 11.180 5.126 4.909 1.00 0.00 H new ATOM 0 HD12 LEU B 13 10.899 3.585 4.065 1.00 0.00 H new ATOM 0 HD13 LEU B 13 11.857 4.866 3.284 1.00 0.00 H new ATOM 0 HD21 LEU B 13 10.025 7.178 4.179 1.00 0.00 H new ATOM 0 HD22 LEU B 13 10.649 7.007 2.521 1.00 0.00 H new ATOM 0 HD23 LEU B 13 8.897 7.136 2.803 1.00 0.00 H new ATOM 258 N LEU B 14 6.328 3.403 0.479 1.00 0.00 N ATOM 259 CA LEU B 14 5.216 3.795 -0.371 1.00 0.00 C ATOM 260 C LEU B 14 3.945 3.136 0.149 1.00 0.00 C ATOM 261 O LEU B 14 2.853 3.699 0.066 1.00 0.00 O ATOM 262 CB LEU B 14 5.477 3.385 -1.828 1.00 0.00 C ATOM 263 CG LEU B 14 4.268 2.815 -2.577 1.00 0.00 C ATOM 264 CD1 LEU B 14 3.317 3.929 -2.989 1.00 0.00 C ATOM 265 CD2 LEU B 14 4.720 2.025 -3.796 1.00 0.00 C ATOM 0 H LEU B 14 6.401 2.396 0.627 1.00 0.00 H new ATOM 0 HA LEU B 14 5.104 4.879 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU B 14 5.843 4.255 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU B 14 6.275 2.642 -1.841 1.00 0.00 H new ATOM 0 HG LEU B 14 3.737 2.141 -1.905 1.00 0.00 H new ATOM 0 HD11 LEU B 14 2.465 3.503 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU B 14 2.965 4.454 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU B 14 3.838 4.629 -3.642 1.00 0.00 H new ATOM 0 HD21 LEU B 14 3.848 1.628 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU B 14 5.276 2.679 -4.468 1.00 0.00 H new ATOM 0 HD23 LEU B 14 5.360 1.202 -3.479 1.00 0.00 H new ATOM 277 N ILE B 15 4.112 1.935 0.696 1.00 0.00 N ATOM 278 CA ILE B 15 3.000 1.176 1.248 1.00 0.00 C ATOM 279 C ILE B 15 3.222 0.868 2.730 1.00 0.00 C ATOM 280 O ILE B 15 2.382 1.181 3.569 1.00 0.00 O ATOM 281 CB ILE B 15 2.788 -0.143 0.469 1.00 0.00 C ATOM 282 CG1 ILE B 15 1.927 -1.122 1.272 1.00 0.00 C ATOM 283 CG2 ILE B 15 4.124 -0.779 0.118 1.00 0.00 C ATOM 284 CD1 ILE B 15 0.633 -0.526 1.768 1.00 0.00 C ATOM 0 H ILE B 15 5.015 1.466 0.768 1.00 0.00 H new ATOM 0 HA ILE B 15 2.106 1.792 1.149 1.00 0.00 H new ATOM 0 HB ILE B 15 2.262 0.094 -0.456 1.00 0.00 H new ATOM 0 HG12 ILE B 15 1.703 -1.989 0.650 1.00 0.00 H new ATOM 0 HG13 ILE B 15 2.502 -1.482 2.125 1.00 0.00 H new ATOM 0 HG21 ILE B 15 3.953 -1.706 -0.430 1.00 0.00 H new ATOM 0 HG22 ILE B 15 4.702 -0.093 -0.501 1.00 0.00 H new ATOM 0 HG23 ILE B 15 4.676 -0.995 1.033 1.00 0.00 H new ATOM 0 HD11 ILE B 15 0.077 -1.278 2.328 1.00 0.00 H new ATOM 0 HD12 ILE B 15 0.849 0.323 2.416 1.00 0.00 H new ATOM 0 HD13 ILE B 15 0.037 -0.192 0.919 1.00 0.00 H new ATOM 296 N THR B 16 4.353 0.246 3.035 1.00 0.00 N ATOM 297 CA THR B 16 4.699 -0.124 4.408 1.00 0.00 C ATOM 298 C THR B 16 4.330 0.965 5.408 1.00 0.00 C ATOM 299 O THR B 16 3.452 0.796 6.254 1.00 0.00 O ATOM 300 CB THR B 16 6.206 -0.384 4.506 1.00 0.00 C ATOM 301 OG1 THR B 16 6.535 -1.656 3.996 1.00 0.00 O ATOM 302 CG2 THR B 16 6.750 -0.299 5.917 1.00 0.00 C ATOM 0 H THR B 16 5.056 -0.017 2.344 1.00 0.00 H new ATOM 0 HA THR B 16 4.131 -1.021 4.653 1.00 0.00 H new ATOM 0 HB THR B 16 6.664 0.408 3.914 1.00 0.00 H new ATOM 0 HG1 THR B 16 6.681 -1.593 3.029 1.00 0.00 H new ATOM 0 HG21 THR B 16 7.822 -0.495 5.906 1.00 0.00 H new ATOM 0 HG22 THR B 16 6.567 0.698 6.318 1.00 0.00 H new ATOM 0 HG23 THR B 16 6.253 -1.039 6.544 1.00 0.00 H new ATOM 310 N ILE B 17 5.065 2.056 5.320 1.00 0.00 N ATOM 311 CA ILE B 17 4.919 3.191 6.216 1.00 0.00 C ATOM 312 C ILE B 17 4.089 4.310 5.601 1.00 0.00 C ATOM 313 O ILE B 17 3.308 4.977 6.281 1.00 0.00 O ATOM 314 CB ILE B 17 6.319 3.746 6.508 1.00 0.00 C ATOM 315 CG1 ILE B 17 6.247 5.067 7.275 1.00 0.00 C ATOM 316 CG2 ILE B 17 7.057 3.923 5.185 1.00 0.00 C ATOM 317 CD1 ILE B 17 5.929 4.892 8.742 1.00 0.00 C ATOM 0 H ILE B 17 5.791 2.183 4.615 1.00 0.00 H new ATOM 0 HA ILE B 17 4.411 2.848 7.117 1.00 0.00 H new ATOM 0 HB ILE B 17 6.860 3.043 7.141 1.00 0.00 H new ATOM 0 HG12 ILE B 17 7.199 5.588 7.177 1.00 0.00 H new ATOM 0 HG13 ILE B 17 5.488 5.702 6.819 1.00 0.00 H new ATOM 0 HG21 ILE B 17 8.055 4.317 5.375 1.00 0.00 H new ATOM 0 HG22 ILE B 17 7.137 2.960 4.681 1.00 0.00 H new ATOM 0 HG23 ILE B 17 6.507 4.619 4.552 1.00 0.00 H new ATOM 0 HD11 ILE B 17 5.893 5.868 9.226 1.00 0.00 H new ATOM 0 HD12 ILE B 17 4.963 4.399 8.849 1.00 0.00 H new ATOM 0 HD13 ILE B 17 6.701 4.283 9.212 1.00 0.00 H new ATOM 329 N HIS B 18 4.314 4.532 4.322 1.00 0.00 N ATOM 330 CA HIS B 18 3.656 5.592 3.585 1.00 0.00 C ATOM 331 C HIS B 18 2.134 5.414 3.523 1.00 0.00 C ATOM 332 O HIS B 18 1.407 6.357 3.215 1.00 0.00 O ATOM 333 CB HIS B 18 4.260 5.646 2.185 1.00 0.00 C ATOM 334 CG HIS B 18 3.558 6.567 1.249 1.00 0.00 C ATOM 335 ND1 HIS B 18 2.273 6.347 0.846 1.00 0.00 N ATOM 336 CD2 HIS B 18 3.963 7.702 0.632 1.00 0.00 C ATOM 337 CE1 HIS B 18 1.900 7.300 0.010 1.00 0.00 C ATOM 338 NE2 HIS B 18 2.911 8.139 -0.135 1.00 0.00 N ATOM 0 H HIS B 18 4.962 3.979 3.761 1.00 0.00 H new ATOM 0 HA HIS B 18 3.821 6.535 4.107 1.00 0.00 H new ATOM 0 HB2 HIS B 18 5.303 5.953 2.264 1.00 0.00 H new ATOM 0 HB3 HIS B 18 4.254 4.642 1.761 1.00 0.00 H new ATOM 0 HD2 HIS B 18 4.930 8.174 0.725 1.00 0.00 H new ATOM 0 HE1 HIS B 18 0.936 7.380 -0.471 1.00 0.00 H new ATOM 0 HE2 HIS B 18 2.910 8.974 -0.721 1.00 0.00 H new ATOM 347 N ASP B 19 1.644 4.217 3.814 1.00 0.00 N ATOM 348 CA ASP B 19 0.204 3.974 3.777 1.00 0.00 C ATOM 349 C ASP B 19 -0.497 4.707 4.913 1.00 0.00 C ATOM 350 O ASP B 19 -1.493 5.399 4.696 1.00 0.00 O ATOM 351 CB ASP B 19 -0.092 2.481 3.850 1.00 0.00 C ATOM 352 CG ASP B 19 -1.562 2.168 3.639 1.00 0.00 C ATOM 353 OD1 ASP B 19 -2.290 3.049 3.134 1.00 0.00 O ATOM 354 OD2 ASP B 19 -1.984 1.042 3.978 1.00 0.00 O ATOM 0 H ASP B 19 2.210 3.409 4.075 1.00 0.00 H new ATOM 0 HA ASP B 19 -0.178 4.357 2.831 1.00 0.00 H new ATOM 0 HB2 ASP B 19 0.499 1.960 3.097 1.00 0.00 H new ATOM 0 HB3 ASP B 19 0.222 2.099 4.822 1.00 0.00 H new ATOM 359 N ARG B 20 0.033 4.561 6.122 1.00 0.00 N ATOM 360 CA ARG B 20 -0.541 5.221 7.288 1.00 0.00 C ATOM 361 C ARG B 20 -0.263 6.716 7.232 1.00 0.00 C ATOM 362 O ARG B 20 -0.853 7.502 7.971 1.00 0.00 O ATOM 363 CB ARG B 20 0.028 4.636 8.585 1.00 0.00 C ATOM 364 CG ARG B 20 0.774 3.323 8.400 1.00 0.00 C ATOM 365 CD ARG B 20 2.237 3.452 8.799 1.00 0.00 C ATOM 366 NE ARG B 20 2.411 4.293 9.981 1.00 0.00 N ATOM 367 CZ ARG B 20 3.078 3.911 11.067 1.00 0.00 C ATOM 368 NH1 ARG B 20 3.638 2.710 11.118 1.00 0.00 N ATOM 369 NH2 ARG B 20 3.187 4.730 12.103 1.00 0.00 N ATOM 0 H ARG B 20 0.857 3.993 6.320 1.00 0.00 H new ATOM 0 HA ARG B 20 -1.618 5.053 7.277 1.00 0.00 H new ATOM 0 HB2 ARG B 20 0.703 5.365 9.034 1.00 0.00 H new ATOM 0 HB3 ARG B 20 -0.789 4.481 9.290 1.00 0.00 H new ATOM 0 HG2 ARG B 20 0.299 2.546 8.999 1.00 0.00 H new ATOM 0 HG3 ARG B 20 0.706 3.008 7.359 1.00 0.00 H new ATOM 0 HD2 ARG B 20 2.648 2.462 8.995 1.00 0.00 H new ATOM 0 HD3 ARG B 20 2.803 3.873 7.968 1.00 0.00 H new ATOM 0 HE ARG B 20 1.998 5.226 9.973 1.00 0.00 H new ATOM 0 HH11 ARG B 20 3.558 2.076 10.323 1.00 0.00 H new ATOM 0 HH12 ARG B 20 4.149 2.420 11.952 1.00 0.00 H new ATOM 0 HH21 ARG B 20 2.759 5.655 12.069 1.00 0.00 H new ATOM 0 HH22 ARG B 20 3.699 4.435 12.935 1.00 0.00 H new ATOM 383 N LYS B 21 0.638 7.089 6.335 1.00 0.00 N ATOM 384 CA LYS B 21 1.012 8.481 6.143 1.00 0.00 C ATOM 385 C LYS B 21 -0.225 9.326 5.853 1.00 0.00 C ATOM 386 O LYS B 21 -0.265 10.518 6.164 1.00 0.00 O ATOM 387 CB LYS B 21 2.016 8.581 4.992 1.00 0.00 C ATOM 388 CG LYS B 21 2.048 9.934 4.304 1.00 0.00 C ATOM 389 CD LYS B 21 1.970 9.794 2.792 1.00 0.00 C ATOM 390 CE LYS B 21 2.929 10.745 2.092 1.00 0.00 C ATOM 391 NZ LYS B 21 2.445 12.153 2.138 1.00 0.00 N ATOM 0 H LYS B 21 1.128 6.437 5.722 1.00 0.00 H new ATOM 0 HA LYS B 21 1.475 8.861 7.054 1.00 0.00 H new ATOM 0 HB2 LYS B 21 3.012 8.358 5.374 1.00 0.00 H new ATOM 0 HB3 LYS B 21 1.780 7.816 4.252 1.00 0.00 H new ATOM 0 HG2 LYS B 21 1.215 10.542 4.657 1.00 0.00 H new ATOM 0 HG3 LYS B 21 2.964 10.459 4.575 1.00 0.00 H new ATOM 0 HD2 LYS B 21 2.203 8.768 2.508 1.00 0.00 H new ATOM 0 HD3 LYS B 21 0.951 9.993 2.459 1.00 0.00 H new ATOM 0 HE2 LYS B 21 3.910 10.683 2.562 1.00 0.00 H new ATOM 0 HE3 LYS B 21 3.053 10.437 1.054 1.00 0.00 H new ATOM 0 HZ1 LYS B 21 3.126 12.770 1.651 1.00 0.00 H new ATOM 0 HZ2 LYS B 21 1.520 12.218 1.667 1.00 0.00 H new ATOM 0 HZ3 LYS B 21 2.351 12.456 3.129 1.00 0.00 H new ATOM 405 N GLU B 22 -1.230 8.697 5.254 1.00 0.00 N ATOM 406 CA GLU B 22 -2.470 9.383 4.915 1.00 0.00 C ATOM 407 C GLU B 22 -3.673 8.727 5.601 1.00 0.00 C ATOM 408 O GLU B 22 -3.868 8.888 6.806 1.00 0.00 O ATOM 409 CB GLU B 22 -2.660 9.392 3.397 1.00 0.00 C ATOM 410 CG GLU B 22 -2.206 8.108 2.724 1.00 0.00 C ATOM 411 CD GLU B 22 -2.689 7.999 1.290 1.00 0.00 C ATOM 412 OE1 GLU B 22 -3.821 8.442 1.009 1.00 0.00 O ATOM 413 OE2 GLU B 22 -1.931 7.471 0.449 1.00 0.00 O ATOM 0 H GLU B 22 -1.209 7.711 4.993 1.00 0.00 H new ATOM 0 HA GLU B 22 -2.403 10.410 5.274 1.00 0.00 H new ATOM 0 HB2 GLU B 22 -3.713 9.559 3.171 1.00 0.00 H new ATOM 0 HB3 GLU B 22 -2.107 10.230 2.974 1.00 0.00 H new ATOM 0 HG2 GLU B 22 -1.117 8.058 2.742 1.00 0.00 H new ATOM 0 HG3 GLU B 22 -2.573 7.254 3.293 1.00 0.00 H new ATOM 420 N PHE B 23 -4.478 7.998 4.829 1.00 0.00 N ATOM 421 CA PHE B 23 -5.662 7.334 5.369 1.00 0.00 C ATOM 422 C PHE B 23 -5.609 5.821 5.152 1.00 0.00 C ATOM 423 O PHE B 23 -6.411 5.266 4.399 1.00 0.00 O ATOM 424 CB PHE B 23 -6.927 7.907 4.727 1.00 0.00 C ATOM 425 CG PHE B 23 -7.228 9.319 5.143 1.00 0.00 C ATOM 426 CD1 PHE B 23 -6.628 10.388 4.499 1.00 0.00 C ATOM 427 CD2 PHE B 23 -8.112 9.574 6.179 1.00 0.00 C ATOM 428 CE1 PHE B 23 -6.904 11.687 4.880 1.00 0.00 C ATOM 429 CE2 PHE B 23 -8.392 10.871 6.565 1.00 0.00 C ATOM 430 CZ PHE B 23 -7.787 11.929 5.914 1.00 0.00 C ATOM 0 H PHE B 23 -4.332 7.853 3.830 1.00 0.00 H new ATOM 0 HA PHE B 23 -5.683 7.519 6.443 1.00 0.00 H new ATOM 0 HB2 PHE B 23 -6.822 7.872 3.643 1.00 0.00 H new ATOM 0 HB3 PHE B 23 -7.775 7.273 4.986 1.00 0.00 H new ATOM 0 HD1 PHE B 23 -5.937 10.204 3.690 1.00 0.00 H new ATOM 0 HD2 PHE B 23 -8.587 8.750 6.690 1.00 0.00 H new ATOM 0 HE1 PHE B 23 -6.430 12.512 4.370 1.00 0.00 H new ATOM 0 HE2 PHE B 23 -9.083 11.057 7.374 1.00 0.00 H new ATOM 0 HZ PHE B 23 -8.004 12.944 6.213 1.00 0.00 H new ATOM 440 N ALA B 24 -4.669 5.159 5.818 1.00 0.00 N ATOM 441 CA ALA B 24 -4.524 3.711 5.698 1.00 0.00 C ATOM 442 C ALA B 24 -5.666 2.982 6.392 1.00 0.00 C ATOM 443 O ALA B 24 -5.833 1.774 6.226 1.00 0.00 O ATOM 444 CB ALA B 24 -3.192 3.254 6.268 1.00 0.00 C ATOM 0 H ALA B 24 -3.997 5.600 6.446 1.00 0.00 H new ATOM 0 HA ALA B 24 -4.556 3.465 4.637 1.00 0.00 H new ATOM 0 HB1 ALA B 24 -3.105 2.172 6.168 1.00 0.00 H new ATOM 0 HB2 ALA B 24 -2.379 3.735 5.724 1.00 0.00 H new ATOM 0 HB3 ALA B 24 -3.134 3.527 7.322 1.00 0.00 H new ATOM 450 N LYS B 25 -6.449 3.725 7.170 1.00 0.00 N ATOM 451 CA LYS B 25 -7.581 3.150 7.892 1.00 0.00 C ATOM 452 C LYS B 25 -8.417 2.270 6.967 1.00 0.00 C ATOM 453 O LYS B 25 -8.677 1.106 7.271 1.00 0.00 O ATOM 454 CB LYS B 25 -8.449 4.256 8.503 1.00 0.00 C ATOM 455 CG LYS B 25 -8.433 5.559 7.716 1.00 0.00 C ATOM 456 CD LYS B 25 -7.373 6.517 8.240 1.00 0.00 C ATOM 457 CE LYS B 25 -7.947 7.485 9.263 1.00 0.00 C ATOM 458 NZ LYS B 25 -7.576 7.107 10.655 1.00 0.00 N ATOM 0 H LYS B 25 -6.321 4.726 7.317 1.00 0.00 H new ATOM 0 HA LYS B 25 -7.191 2.530 8.700 1.00 0.00 H new ATOM 0 HB2 LYS B 25 -9.476 3.899 8.575 1.00 0.00 H new ATOM 0 HB3 LYS B 25 -8.107 4.453 9.519 1.00 0.00 H new ATOM 0 HG2 LYS B 25 -8.244 5.347 6.664 1.00 0.00 H new ATOM 0 HG3 LYS B 25 -9.413 6.032 7.775 1.00 0.00 H new ATOM 0 HD2 LYS B 25 -6.560 5.949 8.693 1.00 0.00 H new ATOM 0 HD3 LYS B 25 -6.946 7.077 7.408 1.00 0.00 H new ATOM 0 HE2 LYS B 25 -7.587 8.492 9.052 1.00 0.00 H new ATOM 0 HE3 LYS B 25 -9.033 7.509 9.171 1.00 0.00 H new ATOM 0 HZ1 LYS B 25 -7.987 7.791 11.322 1.00 0.00 H new ATOM 0 HZ2 LYS B 25 -7.942 6.156 10.866 1.00 0.00 H new ATOM 0 HZ3 LYS B 25 -6.540 7.109 10.751 1.00 0.00 H new ATOM 472 N PHE B 26 -8.824 2.829 5.830 1.00 0.00 N ATOM 473 CA PHE B 26 -9.617 2.088 4.854 1.00 0.00 C ATOM 474 C PHE B 26 -8.903 2.018 3.519 1.00 0.00 C ATOM 475 O PHE B 26 -9.521 1.770 2.486 1.00 0.00 O ATOM 476 CB PHE B 26 -11.007 2.708 4.685 1.00 0.00 C ATOM 477 CG PHE B 26 -11.106 4.116 5.192 1.00 0.00 C ATOM 478 CD1 PHE B 26 -10.443 5.144 4.544 1.00 0.00 C ATOM 479 CD2 PHE B 26 -11.859 4.412 6.315 1.00 0.00 C ATOM 480 CE1 PHE B 26 -10.527 6.439 5.005 1.00 0.00 C ATOM 481 CE2 PHE B 26 -11.948 5.708 6.783 1.00 0.00 C ATOM 482 CZ PHE B 26 -11.280 6.725 6.127 1.00 0.00 C ATOM 0 H PHE B 26 -8.618 3.791 5.562 1.00 0.00 H new ATOM 0 HA PHE B 26 -9.742 1.073 5.232 1.00 0.00 H new ATOM 0 HB2 PHE B 26 -11.276 2.692 3.629 1.00 0.00 H new ATOM 0 HB3 PHE B 26 -11.736 2.091 5.209 1.00 0.00 H new ATOM 0 HD1 PHE B 26 -9.852 4.928 3.666 1.00 0.00 H new ATOM 0 HD2 PHE B 26 -12.383 3.621 6.831 1.00 0.00 H new ATOM 0 HE1 PHE B 26 -10.004 7.231 4.489 1.00 0.00 H new ATOM 0 HE2 PHE B 26 -12.539 5.927 7.660 1.00 0.00 H new ATOM 0 HZ PHE B 26 -11.347 7.740 6.491 1.00 0.00 H new ATOM 492 N GLU B 27 -7.596 2.217 3.552 1.00 0.00 N ATOM 493 CA GLU B 27 -6.798 2.161 2.343 1.00 0.00 C ATOM 494 C GLU B 27 -6.536 0.725 1.937 1.00 0.00 C ATOM 495 O GLU B 27 -5.815 0.454 0.981 1.00 0.00 O ATOM 496 CB GLU B 27 -5.493 2.906 2.535 1.00 0.00 C ATOM 497 CG GLU B 27 -5.406 4.123 1.655 1.00 0.00 C ATOM 498 CD GLU B 27 -4.092 4.202 0.904 1.00 0.00 C ATOM 499 OE1 GLU B 27 -3.574 3.139 0.502 1.00 0.00 O ATOM 500 OE2 GLU B 27 -3.579 5.325 0.722 1.00 0.00 O ATOM 0 H GLU B 27 -7.068 2.418 4.401 1.00 0.00 H new ATOM 0 HA GLU B 27 -7.358 2.644 1.542 1.00 0.00 H new ATOM 0 HB2 GLU B 27 -5.396 3.205 3.579 1.00 0.00 H new ATOM 0 HB3 GLU B 27 -4.659 2.239 2.316 1.00 0.00 H new ATOM 0 HG2 GLU B 27 -6.229 4.111 0.941 1.00 0.00 H new ATOM 0 HG3 GLU B 27 -5.527 5.018 2.265 1.00 0.00 H new ATOM 507 N GLU B 28 -7.153 -0.188 2.664 1.00 0.00 N ATOM 508 CA GLU B 28 -7.030 -1.601 2.383 1.00 0.00 C ATOM 509 C GLU B 28 -8.415 -2.161 2.102 1.00 0.00 C ATOM 510 O GLU B 28 -8.596 -3.360 1.885 1.00 0.00 O ATOM 511 CB GLU B 28 -6.367 -2.319 3.557 1.00 0.00 C ATOM 512 CG GLU B 28 -4.851 -2.300 3.480 1.00 0.00 C ATOM 513 CD GLU B 28 -4.302 -3.352 2.535 1.00 0.00 C ATOM 514 OE1 GLU B 28 -5.015 -4.342 2.267 1.00 0.00 O ATOM 515 OE2 GLU B 28 -3.158 -3.185 2.062 1.00 0.00 O ATOM 0 H GLU B 28 -7.750 0.030 3.462 1.00 0.00 H new ATOM 0 HA GLU B 28 -6.398 -1.757 1.509 1.00 0.00 H new ATOM 0 HB2 GLU B 28 -6.684 -1.851 4.489 1.00 0.00 H new ATOM 0 HB3 GLU B 28 -6.712 -3.353 3.586 1.00 0.00 H new ATOM 0 HG2 GLU B 28 -4.520 -1.314 3.153 1.00 0.00 H new ATOM 0 HG3 GLU B 28 -4.438 -2.461 4.476 1.00 0.00 H new ATOM 522 N GLU B 29 -9.389 -1.254 2.104 1.00 0.00 N ATOM 523 CA GLU B 29 -10.777 -1.595 1.847 1.00 0.00 C ATOM 524 C GLU B 29 -11.302 -0.835 0.630 1.00 0.00 C ATOM 525 O GLU B 29 -11.545 -1.424 -0.424 1.00 0.00 O ATOM 526 CB GLU B 29 -11.634 -1.267 3.074 1.00 0.00 C ATOM 527 CG GLU B 29 -11.332 -2.141 4.280 1.00 0.00 C ATOM 528 CD GLU B 29 -12.551 -2.894 4.775 1.00 0.00 C ATOM 529 OE1 GLU B 29 -13.406 -3.257 3.940 1.00 0.00 O ATOM 530 OE2 GLU B 29 -12.653 -3.121 6.000 1.00 0.00 O ATOM 0 H GLU B 29 -9.233 -0.262 2.285 1.00 0.00 H new ATOM 0 HA GLU B 29 -10.837 -2.664 1.642 1.00 0.00 H new ATOM 0 HB2 GLU B 29 -11.480 -0.223 3.345 1.00 0.00 H new ATOM 0 HB3 GLU B 29 -12.686 -1.376 2.811 1.00 0.00 H new ATOM 0 HG2 GLU B 29 -10.550 -2.854 4.020 1.00 0.00 H new ATOM 0 HG3 GLU B 29 -10.942 -1.519 5.086 1.00 0.00 H new ATOM 537 N ARG B 30 -11.486 0.476 0.789 1.00 0.00 N ATOM 538 CA ARG B 30 -11.996 1.315 -0.292 1.00 0.00 C ATOM 539 C ARG B 30 -11.037 2.449 -0.652 1.00 0.00 C ATOM 540 O ARG B 30 -10.885 2.789 -1.826 1.00 0.00 O ATOM 541 CB ARG B 30 -13.365 1.878 0.093 1.00 0.00 C ATOM 542 CG ARG B 30 -13.308 3.248 0.748 1.00 0.00 C ATOM 543 CD ARG B 30 -14.175 4.255 0.010 1.00 0.00 C ATOM 544 NE ARG B 30 -15.600 3.988 0.189 1.00 0.00 N ATOM 545 CZ ARG B 30 -16.424 3.667 -0.805 1.00 0.00 C ATOM 546 NH1 ARG B 30 -15.968 3.578 -2.048 1.00 0.00 N ATOM 547 NH2 ARG B 30 -17.705 3.440 -0.556 1.00 0.00 N ATOM 0 H ARG B 30 -11.289 0.978 1.655 1.00 0.00 H new ATOM 0 HA ARG B 30 -12.092 0.687 -1.178 1.00 0.00 H new ATOM 0 HB2 ARG B 30 -13.986 1.940 -0.801 1.00 0.00 H new ATOM 0 HB3 ARG B 30 -13.855 1.181 0.773 1.00 0.00 H new ATOM 0 HG2 ARG B 30 -13.639 3.171 1.784 1.00 0.00 H new ATOM 0 HG3 ARG B 30 -12.277 3.600 0.768 1.00 0.00 H new ATOM 0 HD2 ARG B 30 -13.947 5.259 0.367 1.00 0.00 H new ATOM 0 HD3 ARG B 30 -13.933 4.232 -1.052 1.00 0.00 H new ATOM 0 HE ARG B 30 -15.986 4.051 1.131 1.00 0.00 H new ATOM 0 HH11 ARG B 30 -14.983 3.756 -2.244 1.00 0.00 H new ATOM 0 HH12 ARG B 30 -16.603 3.332 -2.808 1.00 0.00 H new ATOM 0 HH21 ARG B 30 -18.060 3.511 0.398 1.00 0.00 H new ATOM 0 HH22 ARG B 30 -18.337 3.194 -1.318 1.00 0.00 H new ATOM 561 N ALA B 31 -10.404 3.042 0.360 1.00 0.00 N ATOM 562 CA ALA B 31 -9.475 4.150 0.148 1.00 0.00 C ATOM 563 C ALA B 31 -8.286 3.745 -0.706 1.00 0.00 C ATOM 564 O ALA B 31 -7.338 4.511 -0.855 1.00 0.00 O ATOM 565 CB ALA B 31 -8.973 4.694 1.469 1.00 0.00 C ATOM 0 H ALA B 31 -10.519 2.772 1.337 1.00 0.00 H new ATOM 0 HA ALA B 31 -10.031 4.924 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA B 31 -8.283 5.518 1.285 1.00 0.00 H new ATOM 0 HB2 ALA B 31 -9.817 5.052 2.059 1.00 0.00 H new ATOM 0 HB3 ALA B 31 -8.457 3.904 2.015 1.00 0.00 H new ATOM 571 N ARG B 32 -8.335 2.553 -1.266 1.00 0.00 N ATOM 572 CA ARG B 32 -7.256 2.074 -2.103 1.00 0.00 C ATOM 573 C ARG B 32 -7.650 2.131 -3.557 1.00 0.00 C ATOM 574 O ARG B 32 -6.881 2.583 -4.401 1.00 0.00 O ATOM 575 CB ARG B 32 -6.886 0.651 -1.741 1.00 0.00 C ATOM 576 CG ARG B 32 -5.412 0.363 -1.914 1.00 0.00 C ATOM 577 CD ARG B 32 -5.009 0.566 -3.359 1.00 0.00 C ATOM 578 NE ARG B 32 -5.195 -0.645 -4.155 1.00 0.00 N ATOM 579 CZ ARG B 32 -4.835 -0.755 -5.430 1.00 0.00 C ATOM 580 NH1 ARG B 32 -4.264 0.267 -6.053 1.00 0.00 N ATOM 581 NH2 ARG B 32 -5.048 -1.889 -6.083 1.00 0.00 N ATOM 0 H ARG B 32 -9.110 1.899 -1.156 1.00 0.00 H new ATOM 0 HA ARG B 32 -6.394 2.720 -1.937 1.00 0.00 H new ATOM 0 HB2 ARG B 32 -7.169 0.460 -0.706 1.00 0.00 H new ATOM 0 HB3 ARG B 32 -7.461 -0.037 -2.361 1.00 0.00 H new ATOM 0 HG2 ARG B 32 -4.827 1.019 -1.269 1.00 0.00 H new ATOM 0 HG3 ARG B 32 -5.195 -0.660 -1.608 1.00 0.00 H new ATOM 0 HD2 ARG B 32 -5.598 1.376 -3.789 1.00 0.00 H new ATOM 0 HD3 ARG B 32 -3.964 0.872 -3.404 1.00 0.00 H new ATOM 0 HE ARG B 32 -5.626 -1.453 -3.706 1.00 0.00 H new ATOM 0 HH11 ARG B 32 -4.100 1.141 -5.554 1.00 0.00 H new ATOM 0 HH12 ARG B 32 -3.989 0.179 -7.031 1.00 0.00 H new ATOM 0 HH21 ARG B 32 -5.488 -2.677 -5.607 1.00 0.00 H new ATOM 0 HH22 ARG B 32 -4.772 -1.974 -7.061 1.00 0.00 H new ATOM 595 N ALA B 33 -8.853 1.673 -3.851 1.00 0.00 N ATOM 596 CA ALA B 33 -9.333 1.691 -5.220 1.00 0.00 C ATOM 597 C ALA B 33 -9.251 3.104 -5.776 1.00 0.00 C ATOM 598 O ALA B 33 -9.347 3.322 -6.984 1.00 0.00 O ATOM 599 CB ALA B 33 -10.732 1.129 -5.300 1.00 0.00 C ATOM 0 H ALA B 33 -9.508 1.289 -3.170 1.00 0.00 H new ATOM 0 HA ALA B 33 -8.698 1.053 -5.835 1.00 0.00 H new ATOM 0 HB1 ALA B 33 -11.074 1.151 -6.335 1.00 0.00 H new ATOM 0 HB2 ALA B 33 -10.732 0.100 -4.940 1.00 0.00 H new ATOM 0 HB3 ALA B 33 -11.401 1.729 -4.684 1.00 0.00 H new ATOM 605 N LYS B 34 -9.011 4.052 -4.873 1.00 0.00 N ATOM 606 CA LYS B 34 -8.838 5.447 -5.243 1.00 0.00 C ATOM 607 C LYS B 34 -7.640 5.540 -6.165 1.00 0.00 C ATOM 608 O LYS B 34 -7.640 6.251 -7.171 1.00 0.00 O ATOM 609 CB LYS B 34 -8.586 6.287 -3.984 1.00 0.00 C ATOM 610 CG LYS B 34 -9.421 5.860 -2.800 1.00 0.00 C ATOM 611 CD LYS B 34 -10.889 6.149 -3.042 1.00 0.00 C ATOM 612 CE LYS B 34 -11.755 5.692 -1.880 1.00 0.00 C ATOM 613 NZ LYS B 34 -11.545 6.532 -0.670 1.00 0.00 N ATOM 0 H LYS B 34 -8.932 3.873 -3.872 1.00 0.00 H new ATOM 0 HA LYS B 34 -9.732 5.822 -5.741 1.00 0.00 H new ATOM 0 HB2 LYS B 34 -7.531 6.221 -3.718 1.00 0.00 H new ATOM 0 HB3 LYS B 34 -8.794 7.334 -4.207 1.00 0.00 H new ATOM 0 HG2 LYS B 34 -9.281 4.795 -2.616 1.00 0.00 H new ATOM 0 HG3 LYS B 34 -9.086 6.384 -1.905 1.00 0.00 H new ATOM 0 HD2 LYS B 34 -11.027 7.219 -3.199 1.00 0.00 H new ATOM 0 HD3 LYS B 34 -11.212 5.648 -3.955 1.00 0.00 H new ATOM 0 HE2 LYS B 34 -12.805 5.731 -2.172 1.00 0.00 H new ATOM 0 HE3 LYS B 34 -11.528 4.652 -1.644 1.00 0.00 H new ATOM 0 HZ1 LYS B 34 -11.557 5.929 0.177 1.00 0.00 H new ATOM 0 HZ2 LYS B 34 -10.627 7.015 -0.738 1.00 0.00 H new ATOM 0 HZ3 LYS B 34 -12.304 7.240 -0.603 1.00 0.00 H new ATOM 627 N TRP B 35 -6.626 4.783 -5.786 1.00 0.00 N ATOM 628 CA TRP B 35 -5.375 4.695 -6.515 1.00 0.00 C ATOM 629 C TRP B 35 -5.532 3.786 -7.726 1.00 0.00 C ATOM 630 O TRP B 35 -4.872 3.970 -8.750 1.00 0.00 O ATOM 631 CB TRP B 35 -4.298 4.139 -5.584 1.00 0.00 C ATOM 632 CG TRP B 35 -4.502 4.510 -4.152 1.00 0.00 C ATOM 633 CD1 TRP B 35 -4.307 3.693 -3.086 1.00 0.00 C ATOM 634 CD2 TRP B 35 -4.963 5.760 -3.622 1.00 0.00 C ATOM 635 NE1 TRP B 35 -4.610 4.347 -1.930 1.00 0.00 N ATOM 636 CE2 TRP B 35 -5.013 5.616 -2.227 1.00 0.00 C ATOM 637 CE3 TRP B 35 -5.337 6.984 -4.182 1.00 0.00 C ATOM 638 CZ2 TRP B 35 -5.419 6.635 -1.385 1.00 0.00 C ATOM 639 CZ3 TRP B 35 -5.745 8.003 -3.342 1.00 0.00 C ATOM 640 CH2 TRP B 35 -5.785 7.822 -1.954 1.00 0.00 C ATOM 0 H TRP B 35 -6.650 4.202 -4.948 1.00 0.00 H new ATOM 0 HA TRP B 35 -5.088 5.687 -6.863 1.00 0.00 H new ATOM 0 HB2 TRP B 35 -4.279 3.053 -5.671 1.00 0.00 H new ATOM 0 HB3 TRP B 35 -3.323 4.502 -5.910 1.00 0.00 H new ATOM 0 HD1 TRP B 35 -3.961 2.672 -3.146 1.00 0.00 H new ATOM 0 HE1 TRP B 35 -4.546 3.951 -0.992 1.00 0.00 H new ATOM 0 HE3 TRP B 35 -5.308 7.131 -5.252 1.00 0.00 H new ATOM 0 HZ2 TRP B 35 -5.446 6.497 -0.314 1.00 0.00 H new ATOM 0 HZ3 TRP B 35 -6.038 8.954 -3.763 1.00 0.00 H new ATOM 0 HH2 TRP B 35 -6.111 8.635 -1.322 1.00 0.00 H new ATOM 651 N ASP B 36 -6.415 2.799 -7.589 1.00 0.00 N ATOM 652 CA ASP B 36 -6.684 1.837 -8.654 1.00 0.00 C ATOM 653 C ASP B 36 -6.941 2.542 -9.983 1.00 0.00 C ATOM 654 O ASP B 36 -6.130 2.360 -10.915 1.00 0.00 O ATOM 655 CB ASP B 36 -7.886 0.968 -8.282 1.00 0.00 C ATOM 656 CG ASP B 36 -7.606 -0.513 -8.443 1.00 0.00 C ATOM 657 OD1 ASP B 36 -7.484 -0.973 -9.598 1.00 0.00 O ATOM 658 OD2 ASP B 36 -7.507 -1.214 -7.414 1.00 0.00 O ATOM 659 OXT ASP B 36 -7.952 3.269 -10.079 1.00 0.00 O ATOM 0 H ASP B 36 -6.961 2.644 -6.741 1.00 0.00 H new ATOM 0 HA ASP B 36 -5.803 1.205 -8.770 1.00 0.00 H new ATOM 0 HB2 ASP B 36 -8.170 1.170 -7.249 1.00 0.00 H new ATOM 0 HB3 ASP B 36 -8.736 1.243 -8.906 1.00 0.00 H new