USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 470 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 Set 1.1: A 39 SER OG : rot 177:sc= 0.66 USER MOD Set 1.2: A 40 GLN : amide:sc= 1.36 K(o=2.7,f=-0.051) USER MOD Set 1.3: A 43 ASN : amide:sc= 0.71 K(o=2.7,f=0.15) USER MOD Set 2.1: A 26 GLN : amide:sc= -4.14! C(o=-7.8!,f=-4.1!) USER MOD Set 2.2: A 55 GLN : amide:sc= -3.69! C(o=-7.8!,f=-4.1!) USER MOD Set 3.1: A 21 ASN : amide:sc= -1.43! C(o=-2.8!,f=-4.5!) USER MOD Set 3.2: A 52 ASN : amide:sc= -1.36! K(o=-2.8!,f=-0.27) USER MOD Single : A 1 VAL N :NH3+ 140:sc= -0.023 (180deg=-0.23) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -1.68 K(o=-1.7,f=-0.047) USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= -0.0527 (180deg=-0.481) USER MOD Single : A 9 MET CE :methyl 180:sc= -0.0891 (180deg=-0.0891) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.462 K(o=0.46,f=-3.3!) USER MOD Single : A 24 ASN : amide:sc= -0.0188 X(o=-0.019,f=-0.018) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= 1.7 (180deg=1.42) USER MOD Single : A 33 SER OG : rot -22:sc= 1.17 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -89:sc= 0.565 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -176:sc= 0.582 (180deg=0.529) USER MOD Single : A 58 LYS NZ :NH3+ -171:sc= 2.17 (180deg=1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 13.139 -12.435 -12.650 1.00 0.00 N ATOM 2 CA VAL A 1 11.706 -12.336 -13.040 1.00 0.00 C ATOM 3 C VAL A 1 11.573 -12.629 -14.538 1.00 0.00 C ATOM 4 O VAL A 1 12.324 -12.086 -15.352 1.00 0.00 O ATOM 5 CB VAL A 1 11.177 -10.925 -12.690 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.914 -9.838 -13.495 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.674 -10.839 -12.986 1.00 0.00 C ATOM 0 H1 VAL A 1 13.369 -11.676 -11.977 1.00 0.00 H new ATOM 0 H2 VAL A 1 13.315 -13.358 -12.204 1.00 0.00 H new ATOM 0 H3 VAL A 1 13.736 -12.340 -13.496 1.00 0.00 H new ATOM 0 HA VAL A 1 11.110 -13.067 -12.493 1.00 0.00 H new ATOM 0 HB VAL A 1 11.356 -10.756 -11.628 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.520 -8.857 -13.227 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.979 -9.876 -13.267 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.765 -10.010 -14.561 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.310 -9.842 -12.736 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.500 -11.034 -14.044 1.00 0.00 H new ATOM 0 HG23 VAL A 1 9.142 -11.579 -12.388 1.00 0.00 H new ATOM 17 N ASP A 2 10.618 -13.499 -14.891 1.00 0.00 N ATOM 18 CA ASP A 2 10.400 -13.859 -16.293 1.00 0.00 C ATOM 19 C ASP A 2 9.863 -12.647 -17.060 1.00 0.00 C ATOM 20 O ASP A 2 10.637 -11.928 -17.699 1.00 0.00 O ATOM 21 CB ASP A 2 9.420 -15.043 -16.393 1.00 0.00 C ATOM 22 CG ASP A 2 10.019 -16.290 -15.734 1.00 0.00 C ATOM 23 OD1 ASP A 2 11.015 -16.786 -16.240 1.00 0.00 O ATOM 24 OD2 ASP A 2 9.472 -16.736 -14.738 1.00 0.00 O ATOM 0 H ASP A 2 9.992 -13.961 -14.232 1.00 0.00 H new ATOM 0 HA ASP A 2 11.348 -14.163 -16.737 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.478 -14.785 -15.909 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.195 -15.250 -17.439 1.00 0.00 H new ATOM 29 N ASN A 3 8.547 -12.409 -16.973 1.00 0.00 N ATOM 30 CA ASN A 3 7.936 -11.260 -17.643 1.00 0.00 C ATOM 31 C ASN A 3 7.935 -10.060 -16.695 1.00 0.00 C ATOM 32 O ASN A 3 8.609 -9.062 -16.953 1.00 0.00 O ATOM 33 CB ASN A 3 6.498 -11.599 -18.072 1.00 0.00 C ATOM 34 CG ASN A 3 6.488 -12.803 -19.017 1.00 0.00 C ATOM 35 OD1 ASN A 3 7.292 -12.875 -19.948 1.00 0.00 O ATOM 36 ND2 ASN A 3 5.619 -13.759 -18.833 1.00 0.00 N ATOM 0 H ASN A 3 7.893 -12.992 -16.450 1.00 0.00 H new ATOM 0 HA ASN A 3 8.514 -11.014 -18.534 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.892 -11.815 -17.192 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.048 -10.738 -18.566 1.00 0.00 H new ATOM 0 HD21 ASN A 3 5.606 -14.564 -19.459 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.953 -13.701 -18.063 1.00 0.00 H new ATOM 43 N LYS A 4 7.201 -10.201 -15.577 1.00 0.00 N ATOM 44 CA LYS A 4 7.109 -9.162 -14.539 1.00 0.00 C ATOM 45 C LYS A 4 6.642 -9.786 -13.217 1.00 0.00 C ATOM 46 O LYS A 4 5.962 -10.817 -13.219 1.00 0.00 O ATOM 47 CB LYS A 4 6.124 -8.047 -14.941 1.00 0.00 C ATOM 48 CG LYS A 4 6.690 -7.213 -16.104 1.00 0.00 C ATOM 49 CD LYS A 4 6.053 -5.814 -16.109 1.00 0.00 C ATOM 50 CE LYS A 4 6.790 -4.898 -15.114 1.00 0.00 C ATOM 51 NZ LYS A 4 7.468 -3.797 -15.858 1.00 0.00 N ATOM 0 H LYS A 4 6.656 -11.038 -15.369 1.00 0.00 H new ATOM 0 HA LYS A 4 8.100 -8.724 -14.421 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.170 -8.486 -15.233 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.929 -7.401 -14.085 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.772 -7.128 -16.008 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.493 -7.715 -17.051 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.099 -5.388 -17.111 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.999 -5.884 -15.840 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.084 -4.484 -14.394 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.522 -5.473 -14.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.966 -3.179 -15.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.153 -4.201 -16.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.759 -3.242 -16.379 1.00 0.00 H new ATOM 65 N PHE A 5 7.004 -9.149 -12.094 1.00 0.00 N ATOM 66 CA PHE A 5 6.617 -9.638 -10.763 1.00 0.00 C ATOM 67 C PHE A 5 5.290 -9.019 -10.307 1.00 0.00 C ATOM 68 O PHE A 5 5.055 -8.826 -9.110 1.00 0.00 O ATOM 69 CB PHE A 5 7.747 -9.382 -9.741 1.00 0.00 C ATOM 70 CG PHE A 5 8.188 -7.933 -9.773 1.00 0.00 C ATOM 71 CD1 PHE A 5 9.105 -7.502 -10.742 1.00 0.00 C ATOM 72 CD2 PHE A 5 7.689 -7.025 -8.830 1.00 0.00 C ATOM 73 CE1 PHE A 5 9.520 -6.169 -10.768 1.00 0.00 C ATOM 74 CE2 PHE A 5 8.106 -5.691 -8.859 1.00 0.00 C ATOM 75 CZ PHE A 5 9.021 -5.264 -9.829 1.00 0.00 C ATOM 0 H PHE A 5 7.563 -8.296 -12.081 1.00 0.00 H new ATOM 0 HA PHE A 5 6.462 -10.715 -10.827 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.402 -9.639 -8.740 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.596 -10.029 -9.962 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.491 -8.202 -11.469 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.983 -7.355 -8.082 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.227 -5.838 -11.514 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.722 -4.990 -8.133 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.341 -4.233 -9.851 1.00 0.00 H new ATOM 85 N ASN A 6 4.419 -8.731 -11.278 1.00 0.00 N ATOM 86 CA ASN A 6 3.102 -8.156 -10.994 1.00 0.00 C ATOM 87 C ASN A 6 2.248 -9.121 -10.159 1.00 0.00 C ATOM 88 O ASN A 6 1.416 -8.688 -9.361 1.00 0.00 O ATOM 89 CB ASN A 6 2.376 -7.838 -12.312 1.00 0.00 C ATOM 90 CG ASN A 6 3.114 -6.747 -13.102 1.00 0.00 C ATOM 91 OD1 ASN A 6 2.671 -6.369 -14.186 1.00 0.00 O ATOM 92 ND2 ASN A 6 4.211 -6.214 -12.630 1.00 0.00 N ATOM 0 H ASN A 6 4.603 -8.887 -12.269 1.00 0.00 H new ATOM 0 HA ASN A 6 3.247 -7.239 -10.423 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.302 -8.742 -12.917 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.358 -7.512 -12.100 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.695 -5.489 -13.160 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.583 -6.523 -11.732 1.00 0.00 H new ATOM 99 N LYS A 7 2.451 -10.425 -10.365 1.00 0.00 N ATOM 100 CA LYS A 7 1.690 -11.454 -9.645 1.00 0.00 C ATOM 101 C LYS A 7 1.888 -11.334 -8.128 1.00 0.00 C ATOM 102 O LYS A 7 0.941 -11.503 -7.355 1.00 0.00 O ATOM 103 CB LYS A 7 2.142 -12.847 -10.121 1.00 0.00 C ATOM 104 CG LYS A 7 1.240 -13.948 -9.529 1.00 0.00 C ATOM 105 CD LYS A 7 -0.108 -13.984 -10.269 1.00 0.00 C ATOM 106 CE LYS A 7 -0.953 -15.159 -9.760 1.00 0.00 C ATOM 107 NZ LYS A 7 -0.295 -16.446 -10.131 1.00 0.00 N ATOM 0 H LYS A 7 3.136 -10.795 -11.024 1.00 0.00 H new ATOM 0 HA LYS A 7 0.630 -11.312 -9.858 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.111 -12.892 -11.210 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.176 -13.020 -9.824 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.734 -14.916 -9.611 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.076 -13.762 -8.468 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.643 -13.047 -10.114 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.059 -14.083 -11.342 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.067 -15.096 -8.678 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.954 -15.113 -10.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.998 -17.212 -10.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.111 -16.366 -11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.461 -16.658 -9.450 1.00 0.00 H new ATOM 121 N GLU A 8 3.127 -11.047 -7.715 1.00 0.00 N ATOM 122 CA GLU A 8 3.463 -10.915 -6.292 1.00 0.00 C ATOM 123 C GLU A 8 2.711 -9.753 -5.629 1.00 0.00 C ATOM 124 O GLU A 8 2.558 -9.737 -4.404 1.00 0.00 O ATOM 125 CB GLU A 8 4.979 -10.718 -6.123 1.00 0.00 C ATOM 126 CG GLU A 8 5.720 -12.055 -6.353 1.00 0.00 C ATOM 127 CD GLU A 8 5.714 -12.475 -7.834 1.00 0.00 C ATOM 128 OE1 GLU A 8 5.728 -11.608 -8.696 1.00 0.00 O ATOM 129 OE2 GLU A 8 5.699 -13.671 -8.084 1.00 0.00 O ATOM 0 H GLU A 8 3.915 -10.901 -8.346 1.00 0.00 H new ATOM 0 HA GLU A 8 3.154 -11.836 -5.797 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.337 -9.969 -6.830 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.195 -10.341 -5.123 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.750 -11.962 -6.008 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.252 -12.836 -5.754 1.00 0.00 H new ATOM 136 N MET A 9 2.251 -8.783 -6.435 1.00 0.00 N ATOM 137 CA MET A 9 1.521 -7.610 -5.910 1.00 0.00 C ATOM 138 C MET A 9 0.327 -8.029 -5.044 1.00 0.00 C ATOM 139 O MET A 9 -0.070 -7.297 -4.136 1.00 0.00 O ATOM 140 CB MET A 9 1.016 -6.728 -7.062 1.00 0.00 C ATOM 141 CG MET A 9 2.196 -6.204 -7.890 1.00 0.00 C ATOM 142 SD MET A 9 3.286 -5.212 -6.841 1.00 0.00 S ATOM 143 CE MET A 9 4.757 -5.305 -7.894 1.00 0.00 C ATOM 0 H MET A 9 2.369 -8.784 -7.448 1.00 0.00 H new ATOM 0 HA MET A 9 2.222 -7.047 -5.293 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.342 -7.301 -7.699 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.443 -5.891 -6.663 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.750 -7.039 -8.320 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.830 -5.602 -8.722 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.572 -4.749 -7.430 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.052 -6.347 -8.016 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.534 -4.874 -8.870 1.00 0.00 H new ATOM 153 N ARG A 10 -0.235 -9.213 -5.333 1.00 0.00 N ATOM 154 CA ARG A 10 -1.388 -9.740 -4.580 1.00 0.00 C ATOM 155 C ARG A 10 -1.091 -9.790 -3.072 1.00 0.00 C ATOM 156 O ARG A 10 -1.971 -9.526 -2.247 1.00 0.00 O ATOM 157 CB ARG A 10 -1.730 -11.150 -5.088 1.00 0.00 C ATOM 158 CG ARG A 10 -3.029 -11.653 -4.432 1.00 0.00 C ATOM 159 CD ARG A 10 -3.319 -13.094 -4.877 1.00 0.00 C ATOM 160 NE ARG A 10 -3.541 -13.149 -6.326 1.00 0.00 N ATOM 161 CZ ARG A 10 -3.804 -14.295 -6.961 1.00 0.00 C ATOM 162 NH1 ARG A 10 -3.876 -15.422 -6.304 1.00 0.00 N ATOM 163 NH2 ARG A 10 -3.991 -14.291 -8.250 1.00 0.00 N ATOM 0 H ARG A 10 0.089 -9.825 -6.082 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.236 -9.073 -4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.844 -11.136 -6.172 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.912 -11.834 -4.862 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.938 -11.610 -3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.860 -11.004 -4.708 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.484 -13.740 -4.606 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.197 -13.473 -4.354 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.493 -12.285 -6.866 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.731 -15.434 -5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.077 -16.290 -6.801 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.936 -13.416 -8.771 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.192 -15.163 -8.739 1.00 0.00 H new ATOM 177 N ASN A 11 0.159 -10.121 -2.735 1.00 0.00 N ATOM 178 CA ASN A 11 0.591 -10.198 -1.338 1.00 0.00 C ATOM 179 C ASN A 11 0.453 -8.842 -0.636 1.00 0.00 C ATOM 180 O ASN A 11 0.137 -8.789 0.556 1.00 0.00 O ATOM 181 CB ASN A 11 2.050 -10.667 -1.271 1.00 0.00 C ATOM 182 CG ASN A 11 2.431 -11.001 0.170 1.00 0.00 C ATOM 183 OD1 ASN A 11 1.849 -11.902 0.773 1.00 0.00 O ATOM 184 ND2 ASN A 11 3.380 -10.328 0.759 1.00 0.00 N ATOM 0 H ASN A 11 0.890 -10.340 -3.412 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.051 -10.914 -0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.187 -11.544 -1.904 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.708 -9.889 -1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.640 -10.548 1.720 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.862 -9.581 0.258 1.00 0.00 H new ATOM 191 N ALA A 12 0.708 -7.756 -1.381 1.00 0.00 N ATOM 192 CA ALA A 12 0.627 -6.394 -0.830 1.00 0.00 C ATOM 193 C ALA A 12 -0.151 -5.466 -1.773 1.00 0.00 C ATOM 194 O ALA A 12 0.406 -4.945 -2.745 1.00 0.00 O ATOM 195 CB ALA A 12 2.047 -5.845 -0.617 1.00 0.00 C ATOM 0 H ALA A 12 0.972 -7.794 -2.366 1.00 0.00 H new ATOM 0 HA ALA A 12 0.098 -6.434 0.122 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.990 -4.836 -0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.585 -6.488 0.079 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.575 -5.821 -1.570 1.00 0.00 H new ATOM 201 N TYR A 13 -1.442 -5.262 -1.474 1.00 0.00 N ATOM 202 CA TYR A 13 -2.291 -4.392 -2.297 1.00 0.00 C ATOM 203 C TYR A 13 -3.524 -3.917 -1.505 1.00 0.00 C ATOM 204 O TYR A 13 -3.469 -2.883 -0.834 1.00 0.00 O ATOM 205 CB TYR A 13 -2.706 -5.140 -3.579 1.00 0.00 C ATOM 206 CG TYR A 13 -3.495 -4.218 -4.491 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.822 -3.286 -5.293 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.895 -4.301 -4.546 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.544 -2.439 -6.142 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.616 -3.454 -5.396 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.941 -2.522 -6.193 1.00 0.00 C ATOM 212 OH TYR A 13 -5.651 -1.688 -7.031 1.00 0.00 O ATOM 0 H TYR A 13 -1.917 -5.684 -0.676 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.724 -3.504 -2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.820 -5.506 -4.098 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.308 -6.012 -3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.745 -3.221 -5.256 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.417 -5.020 -3.931 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.023 -1.721 -6.758 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.693 -3.520 -5.437 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.609 -1.877 -6.946 1.00 0.00 H new ATOM 222 N TRP A 14 -4.625 -4.675 -1.590 1.00 0.00 N ATOM 223 CA TRP A 14 -5.867 -4.329 -0.888 1.00 0.00 C ATOM 224 C TRP A 14 -5.634 -4.163 0.617 1.00 0.00 C ATOM 225 O TRP A 14 -6.387 -3.451 1.292 1.00 0.00 O ATOM 226 CB TRP A 14 -6.920 -5.418 -1.130 1.00 0.00 C ATOM 227 CG TRP A 14 -8.252 -4.966 -0.610 1.00 0.00 C ATOM 228 CD1 TRP A 14 -8.722 -5.201 0.638 1.00 0.00 C ATOM 229 CD2 TRP A 14 -9.289 -4.212 -1.302 1.00 0.00 C ATOM 230 NE1 TRP A 14 -9.981 -4.638 0.755 1.00 0.00 N ATOM 231 CE2 TRP A 14 -10.373 -4.017 -0.413 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.393 -3.682 -2.601 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -11.521 -3.321 -0.800 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -10.546 -2.981 -2.995 1.00 0.00 C ATOM 235 CH2 TRP A 14 -11.608 -2.802 -2.095 1.00 0.00 C ATOM 0 H TRP A 14 -4.680 -5.533 -2.139 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.222 -3.377 -1.282 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.991 -5.637 -2.195 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.621 -6.342 -0.634 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.200 -5.740 1.415 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.549 -4.677 1.601 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.581 -3.815 -3.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -12.335 -3.185 -0.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.615 -2.578 -3.995 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -12.492 -2.263 -2.403 1.00 0.00 H new ATOM 246 N GLU A 15 -4.593 -4.830 1.136 1.00 0.00 N ATOM 247 CA GLU A 15 -4.261 -4.768 2.567 1.00 0.00 C ATOM 248 C GLU A 15 -4.047 -3.321 3.019 1.00 0.00 C ATOM 249 O GLU A 15 -4.411 -2.953 4.138 1.00 0.00 O ATOM 250 CB GLU A 15 -2.987 -5.579 2.847 1.00 0.00 C ATOM 251 CG GLU A 15 -3.229 -7.071 2.539 1.00 0.00 C ATOM 252 CD GLU A 15 -2.002 -7.934 2.896 1.00 0.00 C ATOM 253 OE1 GLU A 15 -0.901 -7.403 2.971 1.00 0.00 O ATOM 254 OE2 GLU A 15 -2.185 -9.129 3.073 1.00 0.00 O ATOM 0 H GLU A 15 -3.967 -5.418 0.587 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.097 -5.190 3.125 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.166 -5.203 2.237 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.692 -5.458 3.889 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.096 -7.422 3.099 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.463 -7.191 1.481 1.00 0.00 H new ATOM 261 N ILE A 16 -3.469 -2.508 2.132 1.00 0.00 N ATOM 262 CA ILE A 16 -3.226 -1.097 2.435 1.00 0.00 C ATOM 263 C ILE A 16 -4.566 -0.375 2.632 1.00 0.00 C ATOM 264 O ILE A 16 -4.708 0.454 3.534 1.00 0.00 O ATOM 265 CB ILE A 16 -2.419 -0.443 1.288 1.00 0.00 C ATOM 266 CG1 ILE A 16 -1.087 -1.199 1.104 1.00 0.00 C ATOM 267 CG2 ILE A 16 -2.122 1.035 1.613 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.353 -0.682 -0.139 1.00 0.00 C ATOM 0 H ILE A 16 -3.162 -2.800 1.204 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.646 -1.017 3.354 1.00 0.00 H new ATOM 0 HB ILE A 16 -3.007 -0.493 0.372 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.461 -1.067 1.986 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.277 -2.268 1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.554 1.480 0.796 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.060 1.575 1.739 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.542 1.096 2.534 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.586 -1.223 -0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.976 -0.837 -1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.146 0.382 -0.023 1.00 0.00 H new ATOM 280 N ALA A 17 -5.538 -0.705 1.775 1.00 0.00 N ATOM 281 CA ALA A 17 -6.870 -0.099 1.840 1.00 0.00 C ATOM 282 C ALA A 17 -7.623 -0.541 3.098 1.00 0.00 C ATOM 283 O ALA A 17 -8.462 0.203 3.613 1.00 0.00 O ATOM 284 CB ALA A 17 -7.679 -0.485 0.597 1.00 0.00 C ATOM 0 H ALA A 17 -5.426 -1.390 1.027 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.745 0.983 1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.669 -0.031 0.652 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.165 -0.129 -0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.779 -1.569 0.550 1.00 0.00 H new ATOM 290 N LEU A 18 -7.330 -1.759 3.570 1.00 0.00 N ATOM 291 CA LEU A 18 -7.995 -2.308 4.760 1.00 0.00 C ATOM 292 C LEU A 18 -7.812 -1.388 5.973 1.00 0.00 C ATOM 293 O LEU A 18 -8.733 -1.232 6.780 1.00 0.00 O ATOM 294 CB LEU A 18 -7.436 -3.706 5.074 1.00 0.00 C ATOM 295 CG LEU A 18 -8.235 -4.365 6.219 1.00 0.00 C ATOM 296 CD1 LEU A 18 -9.655 -4.709 5.745 1.00 0.00 C ATOM 297 CD2 LEU A 18 -7.522 -5.653 6.662 1.00 0.00 C ATOM 0 H LEU A 18 -6.640 -2.381 3.149 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.062 -2.382 4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.484 -4.332 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.385 -3.629 5.353 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.297 -3.668 7.055 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.209 -5.173 6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.165 -3.798 5.433 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.600 -5.401 4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.084 -6.120 7.471 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.458 -6.342 5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.518 -5.412 7.011 1.00 0.00 H new ATOM 309 N LEU A 19 -6.624 -0.783 6.093 1.00 0.00 N ATOM 310 CA LEU A 19 -6.330 0.119 7.212 1.00 0.00 C ATOM 311 C LEU A 19 -7.284 1.331 7.170 1.00 0.00 C ATOM 312 O LEU A 19 -7.347 2.036 6.160 1.00 0.00 O ATOM 313 CB LEU A 19 -4.858 0.572 7.127 1.00 0.00 C ATOM 314 CG LEU A 19 -3.923 -0.375 7.927 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.359 -1.848 7.792 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.482 -0.233 7.405 1.00 0.00 C ATOM 0 H LEU A 19 -5.855 -0.901 5.433 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.482 -0.401 8.158 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.544 0.598 6.083 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.766 1.587 7.513 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.980 -0.093 8.978 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.682 -2.482 8.365 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.374 -1.963 8.173 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.330 -2.141 6.743 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.825 -0.897 7.966 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.450 -0.498 6.348 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.149 0.797 7.531 1.00 0.00 H new ATOM 328 N PRO A 20 -8.056 1.550 8.227 1.00 0.00 N ATOM 329 CA PRO A 20 -9.069 2.659 8.303 1.00 0.00 C ATOM 330 C PRO A 20 -8.551 4.017 8.804 1.00 0.00 C ATOM 331 O PRO A 20 -9.214 5.035 8.583 1.00 0.00 O ATOM 332 CB PRO A 20 -10.069 2.091 9.307 1.00 0.00 C ATOM 333 CG PRO A 20 -9.215 1.356 10.287 1.00 0.00 C ATOM 334 CD PRO A 20 -8.061 0.759 9.480 1.00 0.00 C ATOM 0 HA PRO A 20 -9.447 2.900 7.310 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.642 2.882 9.791 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.786 1.427 8.825 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.843 2.028 11.061 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.784 0.574 10.790 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.114 0.847 10.012 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.218 -0.301 9.283 1.00 0.00 H new ATOM 342 N ASN A 21 -7.417 4.039 9.519 1.00 0.00 N ATOM 343 CA ASN A 21 -6.904 5.297 10.081 1.00 0.00 C ATOM 344 C ASN A 21 -5.946 6.039 9.143 1.00 0.00 C ATOM 345 O ASN A 21 -5.489 7.137 9.480 1.00 0.00 O ATOM 346 CB ASN A 21 -6.229 5.022 11.433 1.00 0.00 C ATOM 347 CG ASN A 21 -5.076 4.032 11.286 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.763 3.581 10.182 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.433 3.652 12.350 1.00 0.00 N ATOM 0 H ASN A 21 -6.847 3.217 9.719 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.761 5.956 10.218 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.857 5.957 11.853 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.963 4.627 12.135 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.669 2.981 12.272 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.692 4.025 13.263 1.00 0.00 H new ATOM 356 N LEU A 22 -5.661 5.472 7.963 1.00 0.00 N ATOM 357 CA LEU A 22 -4.775 6.156 7.014 1.00 0.00 C ATOM 358 C LEU A 22 -5.509 7.334 6.394 1.00 0.00 C ATOM 359 O LEU A 22 -6.686 7.222 6.038 1.00 0.00 O ATOM 360 CB LEU A 22 -4.320 5.238 5.868 1.00 0.00 C ATOM 361 CG LEU A 22 -3.588 3.998 6.389 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.645 2.899 5.319 1.00 0.00 C ATOM 363 CD2 LEU A 22 -2.117 4.340 6.658 1.00 0.00 C ATOM 0 H LEU A 22 -6.019 4.570 7.650 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.898 6.476 7.576 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.187 4.930 5.283 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.664 5.792 5.197 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.062 3.660 7.310 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.126 2.011 5.681 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.685 2.650 5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.164 3.254 4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.600 3.455 7.029 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.646 4.675 5.734 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.058 5.133 7.403 1.00 0.00 H new ATOM 375 N ASN A 23 -4.803 8.458 6.245 1.00 0.00 N ATOM 376 CA ASN A 23 -5.400 9.657 5.634 1.00 0.00 C ATOM 377 C ASN A 23 -5.845 9.349 4.196 1.00 0.00 C ATOM 378 O ASN A 23 -5.208 8.547 3.505 1.00 0.00 O ATOM 379 CB ASN A 23 -4.399 10.819 5.626 1.00 0.00 C ATOM 380 CG ASN A 23 -5.085 12.094 5.138 1.00 0.00 C ATOM 381 OD1 ASN A 23 -4.976 12.452 3.965 1.00 0.00 O ATOM 382 ND2 ASN A 23 -5.789 12.806 5.975 1.00 0.00 N ATOM 0 H ASN A 23 -3.831 8.567 6.533 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.267 9.947 6.227 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.998 10.972 6.628 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.555 10.579 4.979 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.249 13.659 5.657 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.879 12.509 6.947 1.00 0.00 H new ATOM 389 N ASN A 24 -6.950 9.975 3.764 1.00 0.00 N ATOM 390 CA ASN A 24 -7.502 9.752 2.415 1.00 0.00 C ATOM 391 C ASN A 24 -6.446 9.950 1.319 1.00 0.00 C ATOM 392 O ASN A 24 -6.410 9.195 0.342 1.00 0.00 O ATOM 393 CB ASN A 24 -8.677 10.712 2.168 1.00 0.00 C ATOM 394 CG ASN A 24 -9.817 10.422 3.145 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.237 11.305 3.893 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.348 9.232 3.178 1.00 0.00 N ATOM 0 H ASN A 24 -7.480 10.640 4.327 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.843 8.718 2.369 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.343 11.743 2.285 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.032 10.606 1.143 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.112 9.032 3.824 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.000 8.501 2.558 1.00 0.00 H new ATOM 403 N GLN A 25 -5.592 10.961 1.493 1.00 0.00 N ATOM 404 CA GLN A 25 -4.538 11.242 0.516 1.00 0.00 C ATOM 405 C GLN A 25 -3.479 10.135 0.522 1.00 0.00 C ATOM 406 O GLN A 25 -3.012 9.710 -0.536 1.00 0.00 O ATOM 407 CB GLN A 25 -3.870 12.590 0.831 1.00 0.00 C ATOM 408 CG GLN A 25 -4.882 13.734 0.649 1.00 0.00 C ATOM 409 CD GLN A 25 -4.247 15.085 0.996 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.334 15.160 1.820 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.685 16.166 0.412 1.00 0.00 N ATOM 0 H GLN A 25 -5.609 11.593 2.293 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.996 11.284 -0.472 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.491 12.588 1.853 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.014 12.743 0.174 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.239 13.749 -0.381 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.750 13.562 1.285 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.441 16.106 -0.270 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.272 17.071 0.638 1.00 0.00 H new ATOM 420 N GLN A 26 -3.096 9.694 1.725 1.00 0.00 N ATOM 421 CA GLN A 26 -2.073 8.653 1.881 1.00 0.00 C ATOM 422 C GLN A 26 -2.525 7.306 1.312 1.00 0.00 C ATOM 423 O GLN A 26 -1.751 6.627 0.632 1.00 0.00 O ATOM 424 CB GLN A 26 -1.734 8.479 3.369 1.00 0.00 C ATOM 425 CG GLN A 26 -1.085 9.759 3.920 1.00 0.00 C ATOM 426 CD GLN A 26 -0.825 9.617 5.419 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.295 9.840 5.881 1.00 0.00 O ATOM 428 NE2 GLN A 26 -1.798 9.254 6.212 1.00 0.00 N ATOM 0 H GLN A 26 -3.478 10.041 2.605 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.195 8.976 1.322 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.639 8.251 3.931 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.057 7.635 3.499 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.148 9.954 3.398 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.736 10.614 3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.725 9.069 5.830 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.630 9.155 7.213 1.00 0.00 H new ATOM 437 N LYS A 27 -3.767 6.916 1.608 1.00 0.00 N ATOM 438 CA LYS A 27 -4.296 5.632 1.137 1.00 0.00 C ATOM 439 C LYS A 27 -4.285 5.560 -0.390 1.00 0.00 C ATOM 440 O LYS A 27 -3.774 4.597 -0.970 1.00 0.00 O ATOM 441 CB LYS A 27 -5.726 5.436 1.665 1.00 0.00 C ATOM 442 CG LYS A 27 -6.219 4.017 1.338 1.00 0.00 C ATOM 443 CD LYS A 27 -7.654 3.829 1.859 1.00 0.00 C ATOM 444 CE LYS A 27 -7.663 3.849 3.396 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.740 2.951 3.905 1.00 0.00 N ATOM 0 H LYS A 27 -4.421 7.465 2.166 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.657 4.835 1.517 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.750 5.599 2.743 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.392 6.173 1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.189 3.851 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.558 3.279 1.793 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.296 4.621 1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.060 2.884 1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.695 3.525 3.779 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.824 4.866 3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.598 2.779 4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.666 3.401 3.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.708 2.046 3.393 1.00 0.00 H new ATOM 459 N ARG A 28 -4.846 6.585 -1.028 1.00 0.00 N ATOM 460 CA ARG A 28 -4.901 6.649 -2.489 1.00 0.00 C ATOM 461 C ARG A 28 -3.497 6.782 -3.092 1.00 0.00 C ATOM 462 O ARG A 28 -3.221 6.235 -4.164 1.00 0.00 O ATOM 463 CB ARG A 28 -5.769 7.841 -2.914 1.00 0.00 C ATOM 464 CG ARG A 28 -7.235 7.580 -2.528 1.00 0.00 C ATOM 465 CD ARG A 28 -8.098 8.793 -2.895 1.00 0.00 C ATOM 466 NE ARG A 28 -7.725 9.941 -2.066 1.00 0.00 N ATOM 467 CZ ARG A 28 -8.243 11.157 -2.258 1.00 0.00 C ATOM 468 NH1 ARG A 28 -9.101 11.374 -3.218 1.00 0.00 N ATOM 469 NH2 ARG A 28 -7.889 12.135 -1.475 1.00 0.00 N ATOM 0 H ARG A 28 -5.270 7.384 -0.557 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.339 5.722 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.413 8.752 -2.433 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.688 7.996 -3.990 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.603 6.693 -3.043 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.308 7.381 -1.459 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.967 9.037 -3.949 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.152 8.557 -2.751 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.046 9.807 -1.316 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.383 10.610 -3.832 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.489 12.307 -3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.221 11.969 -0.722 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.280 13.067 -1.614 1.00 0.00 H new ATOM 483 N ALA A 29 -2.628 7.528 -2.403 1.00 0.00 N ATOM 484 CA ALA A 29 -1.259 7.757 -2.880 1.00 0.00 C ATOM 485 C ALA A 29 -0.425 6.471 -2.889 1.00 0.00 C ATOM 486 O ALA A 29 0.325 6.232 -3.838 1.00 0.00 O ATOM 487 CB ALA A 29 -0.571 8.807 -2.000 1.00 0.00 C ATOM 0 H ALA A 29 -2.846 7.982 -1.516 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.328 8.114 -3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.445 8.973 -2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.129 9.742 -2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.539 8.453 -0.969 1.00 0.00 H new ATOM 493 N PHE A 30 -0.533 5.665 -1.826 1.00 0.00 N ATOM 494 CA PHE A 30 0.249 4.426 -1.730 1.00 0.00 C ATOM 495 C PHE A 30 -0.075 3.461 -2.873 1.00 0.00 C ATOM 496 O PHE A 30 0.833 3.007 -3.575 1.00 0.00 O ATOM 497 CB PHE A 30 -0.010 3.744 -0.376 1.00 0.00 C ATOM 498 CG PHE A 30 0.918 4.309 0.696 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.084 5.699 0.854 1.00 0.00 C ATOM 500 CD2 PHE A 30 1.616 3.432 1.536 1.00 0.00 C ATOM 501 CE1 PHE A 30 1.940 6.197 1.843 1.00 0.00 C ATOM 502 CE2 PHE A 30 2.472 3.935 2.522 1.00 0.00 C ATOM 503 CZ PHE A 30 2.634 5.315 2.675 1.00 0.00 C ATOM 0 H PHE A 30 -1.145 5.844 -1.030 1.00 0.00 H new ATOM 0 HA PHE A 30 1.303 4.692 -1.809 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.049 3.893 -0.081 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.144 2.669 -0.469 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.549 6.382 0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 30 1.493 2.365 1.422 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.064 7.263 1.963 1.00 0.00 H new ATOM 0 HE2 PHE A 30 3.009 3.255 3.167 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.296 5.700 3.437 1.00 0.00 H new ATOM 513 N ILE A 31 -1.360 3.147 -3.052 1.00 0.00 N ATOM 514 CA ILE A 31 -1.779 2.227 -4.115 1.00 0.00 C ATOM 515 C ILE A 31 -1.364 2.766 -5.492 1.00 0.00 C ATOM 516 O ILE A 31 -0.848 2.014 -6.324 1.00 0.00 O ATOM 517 CB ILE A 31 -3.305 1.990 -4.054 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.663 1.341 -2.696 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.741 1.061 -5.203 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.181 1.138 -2.573 1.00 0.00 C ATOM 0 H ILE A 31 -2.123 3.511 -2.481 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.279 1.271 -3.961 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.824 2.943 -4.155 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.154 0.382 -2.601 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.309 1.972 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.818 0.900 -5.152 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.488 1.521 -6.158 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.226 0.104 -5.113 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.410 0.680 -1.611 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.684 2.102 -2.645 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.527 0.487 -3.376 1.00 0.00 H new ATOM 532 N ARG A 32 -1.587 4.067 -5.720 1.00 0.00 N ATOM 533 CA ARG A 32 -1.223 4.689 -6.998 1.00 0.00 C ATOM 534 C ARG A 32 0.293 4.628 -7.217 1.00 0.00 C ATOM 535 O ARG A 32 0.764 4.235 -8.293 1.00 0.00 O ATOM 536 CB ARG A 32 -1.696 6.151 -7.019 1.00 0.00 C ATOM 537 CG ARG A 32 -1.445 6.769 -8.406 1.00 0.00 C ATOM 538 CD ARG A 32 -1.851 8.249 -8.405 1.00 0.00 C ATOM 539 NE ARG A 32 -3.290 8.387 -8.155 1.00 0.00 N ATOM 540 CZ ARG A 32 -3.896 9.577 -8.132 1.00 0.00 C ATOM 541 NH1 ARG A 32 -3.219 10.675 -8.336 1.00 0.00 N ATOM 542 NH2 ARG A 32 -5.176 9.644 -7.902 1.00 0.00 N ATOM 0 H ARG A 32 -2.013 4.702 -5.045 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.711 4.140 -7.803 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.758 6.201 -6.777 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.168 6.723 -6.256 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.392 6.673 -8.670 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.014 6.228 -9.162 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.290 8.786 -7.640 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.597 8.702 -9.363 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.846 7.547 -7.994 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.216 10.630 -8.515 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.693 11.578 -8.316 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -5.711 8.790 -7.741 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.644 10.550 -7.883 1.00 0.00 H new ATOM 556 N SER A 33 1.049 5.011 -6.183 1.00 0.00 N ATOM 557 CA SER A 33 2.511 4.996 -6.261 1.00 0.00 C ATOM 558 C SER A 33 3.026 3.570 -6.454 1.00 0.00 C ATOM 559 O SER A 33 4.110 3.372 -7.002 1.00 0.00 O ATOM 560 CB SER A 33 3.126 5.606 -4.993 1.00 0.00 C ATOM 561 OG SER A 33 2.856 4.773 -3.873 1.00 0.00 O ATOM 0 H SER A 33 0.676 5.332 -5.290 1.00 0.00 H new ATOM 0 HA SER A 33 2.809 5.596 -7.121 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.202 5.721 -5.120 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.717 6.602 -4.823 1.00 0.00 H new ATOM 0 HG SER A 33 2.073 4.215 -4.062 1.00 0.00 H new ATOM 567 N LEU A 34 2.239 2.586 -6.001 1.00 0.00 N ATOM 568 CA LEU A 34 2.620 1.178 -6.133 1.00 0.00 C ATOM 569 C LEU A 34 2.747 0.815 -7.612 1.00 0.00 C ATOM 570 O LEU A 34 3.740 0.218 -8.031 1.00 0.00 O ATOM 571 CB LEU A 34 1.555 0.284 -5.458 1.00 0.00 C ATOM 572 CG LEU A 34 2.217 -0.737 -4.505 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.306 -0.975 -3.290 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.458 -2.065 -5.245 1.00 0.00 C ATOM 0 H LEU A 34 1.341 2.739 -5.543 1.00 0.00 H new ATOM 0 HA LEU A 34 3.581 1.017 -5.644 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.853 0.905 -4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.980 -0.243 -6.220 1.00 0.00 H new ATOM 0 HG LEU A 34 3.174 -0.342 -4.165 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.775 -1.695 -2.619 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.151 -0.034 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.345 -1.364 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.925 -2.780 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.506 -2.465 -5.594 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.114 -1.892 -6.098 1.00 0.00 H new ATOM 586 N TYR A 35 1.734 1.196 -8.394 1.00 0.00 N ATOM 587 CA TYR A 35 1.732 0.926 -9.831 1.00 0.00 C ATOM 588 C TYR A 35 2.889 1.668 -10.505 1.00 0.00 C ATOM 589 O TYR A 35 3.572 1.116 -11.371 1.00 0.00 O ATOM 590 CB TYR A 35 0.396 1.371 -10.444 1.00 0.00 C ATOM 591 CG TYR A 35 0.332 0.959 -11.903 1.00 0.00 C ATOM 592 CD1 TYR A 35 -0.094 -0.332 -12.249 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.699 1.865 -12.908 1.00 0.00 C ATOM 594 CE1 TYR A 35 -0.152 -0.713 -13.595 1.00 0.00 C ATOM 595 CE2 TYR A 35 0.641 1.482 -14.254 1.00 0.00 C ATOM 596 CZ TYR A 35 0.215 0.192 -14.596 1.00 0.00 C ATOM 597 OH TYR A 35 0.157 -0.185 -15.923 1.00 0.00 O ATOM 0 H TYR A 35 0.908 1.690 -8.057 1.00 0.00 H new ATOM 0 HA TYR A 35 1.858 -0.145 -9.991 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.433 0.924 -9.895 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.289 2.452 -10.358 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.377 -1.032 -11.477 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.027 2.860 -12.644 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.481 -1.707 -13.861 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.924 2.180 -15.027 1.00 0.00 H new ATOM 0 HH TYR A 35 0.445 0.562 -16.488 1.00 0.00 H new ATOM 607 N ASP A 36 3.089 2.926 -10.099 1.00 0.00 N ATOM 608 CA ASP A 36 4.156 3.762 -10.659 1.00 0.00 C ATOM 609 C ASP A 36 5.548 3.224 -10.294 1.00 0.00 C ATOM 610 O ASP A 36 6.473 3.287 -11.109 1.00 0.00 O ATOM 611 CB ASP A 36 4.001 5.200 -10.144 1.00 0.00 C ATOM 612 CG ASP A 36 4.784 6.165 -11.033 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.999 6.088 -11.026 1.00 0.00 O ATOM 614 OD2 ASP A 36 4.157 6.965 -11.712 1.00 0.00 O ATOM 0 H ASP A 36 2.526 3.388 -9.385 1.00 0.00 H new ATOM 0 HA ASP A 36 4.068 3.743 -11.745 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.947 5.478 -10.132 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.360 5.267 -9.117 1.00 0.00 H new ATOM 619 N ASP A 37 5.688 2.712 -9.062 1.00 0.00 N ATOM 620 CA ASP A 37 6.970 2.181 -8.576 1.00 0.00 C ATOM 621 C ASP A 37 6.757 0.841 -7.852 1.00 0.00 C ATOM 622 O ASP A 37 6.780 0.780 -6.615 1.00 0.00 O ATOM 623 CB ASP A 37 7.625 3.200 -7.626 1.00 0.00 C ATOM 624 CG ASP A 37 8.010 4.468 -8.394 1.00 0.00 C ATOM 625 OD1 ASP A 37 9.096 4.496 -8.950 1.00 0.00 O ATOM 626 OD2 ASP A 37 7.211 5.392 -8.416 1.00 0.00 O ATOM 0 H ASP A 37 4.928 2.655 -8.384 1.00 0.00 H new ATOM 0 HA ASP A 37 7.628 2.010 -9.428 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.937 3.450 -6.819 1.00 0.00 H new ATOM 0 HB3 ASP A 37 8.511 2.762 -7.166 1.00 0.00 H new ATOM 631 N PRO A 38 6.546 -0.231 -8.592 1.00 0.00 N ATOM 632 CA PRO A 38 6.318 -1.587 -7.997 1.00 0.00 C ATOM 633 C PRO A 38 7.514 -2.066 -7.169 1.00 0.00 C ATOM 634 O PRO A 38 7.377 -2.953 -6.321 1.00 0.00 O ATOM 635 CB PRO A 38 6.073 -2.493 -9.215 1.00 0.00 C ATOM 636 CG PRO A 38 6.632 -1.761 -10.389 1.00 0.00 C ATOM 637 CD PRO A 38 6.509 -0.275 -10.067 1.00 0.00 C ATOM 0 HA PRO A 38 5.483 -1.590 -7.297 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.562 -3.459 -9.088 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.009 -2.690 -9.348 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.673 -2.037 -10.559 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.084 -2.008 -11.298 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.326 0.298 -10.505 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.581 0.143 -10.457 1.00 0.00 H new ATOM 645 N SER A 39 8.682 -1.471 -7.427 1.00 0.00 N ATOM 646 CA SER A 39 9.910 -1.833 -6.718 1.00 0.00 C ATOM 647 C SER A 39 9.788 -1.585 -5.211 1.00 0.00 C ATOM 648 O SER A 39 10.407 -2.298 -4.415 1.00 0.00 O ATOM 649 CB SER A 39 11.088 -1.021 -7.272 1.00 0.00 C ATOM 650 OG SER A 39 10.931 0.350 -6.918 1.00 0.00 O ATOM 0 H SER A 39 8.802 -0.735 -8.123 1.00 0.00 H new ATOM 0 HA SER A 39 10.081 -2.898 -6.875 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.027 -1.405 -6.873 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.136 -1.124 -8.356 1.00 0.00 H new ATOM 0 HG SER A 39 11.708 0.859 -7.229 1.00 0.00 H new ATOM 656 N GLN A 40 9.004 -0.567 -4.825 1.00 0.00 N ATOM 657 CA GLN A 40 8.832 -0.229 -3.408 1.00 0.00 C ATOM 658 C GLN A 40 7.624 -0.952 -2.798 1.00 0.00 C ATOM 659 O GLN A 40 7.292 -0.714 -1.642 1.00 0.00 O ATOM 660 CB GLN A 40 8.646 1.295 -3.249 1.00 0.00 C ATOM 661 CG GLN A 40 9.736 2.066 -4.017 1.00 0.00 C ATOM 662 CD GLN A 40 11.132 1.694 -3.513 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.433 1.867 -2.331 1.00 0.00 O ATOM 664 NE2 GLN A 40 12.001 1.182 -4.341 1.00 0.00 N ATOM 0 H GLN A 40 8.485 0.030 -5.469 1.00 0.00 H new ATOM 0 HA GLN A 40 9.729 -0.553 -2.880 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.662 1.585 -3.617 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.683 1.561 -2.193 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.660 1.846 -5.082 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.578 3.138 -3.901 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.750 1.039 -5.319 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.931 0.925 -4.010 1.00 0.00 H new ATOM 673 N SER A 41 6.971 -1.823 -3.583 1.00 0.00 N ATOM 674 CA SER A 41 5.781 -2.567 -3.120 1.00 0.00 C ATOM 675 C SER A 41 5.892 -3.019 -1.658 1.00 0.00 C ATOM 676 O SER A 41 5.025 -2.699 -0.835 1.00 0.00 O ATOM 677 CB SER A 41 5.573 -3.797 -4.003 1.00 0.00 C ATOM 678 OG SER A 41 6.787 -4.536 -4.075 1.00 0.00 O ATOM 0 H SER A 41 7.245 -2.032 -4.543 1.00 0.00 H new ATOM 0 HA SER A 41 4.933 -1.886 -3.191 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.778 -4.421 -3.595 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.259 -3.493 -5.002 1.00 0.00 H new ATOM 0 HG SER A 41 7.325 -4.209 -4.826 1.00 0.00 H new ATOM 684 N ALA A 42 6.955 -3.757 -1.347 1.00 0.00 N ATOM 685 CA ALA A 42 7.170 -4.249 0.014 1.00 0.00 C ATOM 686 C ALA A 42 7.357 -3.090 0.996 1.00 0.00 C ATOM 687 O ALA A 42 6.843 -3.124 2.119 1.00 0.00 O ATOM 688 CB ALA A 42 8.411 -5.147 0.046 1.00 0.00 C ATOM 0 H ALA A 42 7.678 -4.027 -2.014 1.00 0.00 H new ATOM 0 HA ALA A 42 6.290 -4.818 0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.570 -5.513 1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.265 -5.993 -0.626 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.282 -4.575 -0.274 1.00 0.00 H new ATOM 694 N ASN A 43 8.100 -2.070 0.561 1.00 0.00 N ATOM 695 CA ASN A 43 8.364 -0.902 1.407 1.00 0.00 C ATOM 696 C ASN A 43 7.080 -0.128 1.688 1.00 0.00 C ATOM 697 O ASN A 43 6.837 0.279 2.822 1.00 0.00 O ATOM 698 CB ASN A 43 9.372 0.038 0.728 1.00 0.00 C ATOM 699 CG ASN A 43 10.728 -0.642 0.523 1.00 0.00 C ATOM 700 OD1 ASN A 43 11.000 -1.706 1.084 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.605 -0.071 -0.252 1.00 0.00 N ATOM 0 H ASN A 43 8.527 -2.028 -0.364 1.00 0.00 H new ATOM 0 HA ASN A 43 8.776 -1.266 2.348 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.977 0.361 -0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.502 0.933 1.336 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.517 -0.504 -0.395 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.379 0.809 -0.716 1.00 0.00 H new ATOM 708 N LEU A 44 6.273 0.077 0.644 1.00 0.00 N ATOM 709 CA LEU A 44 5.018 0.818 0.775 1.00 0.00 C ATOM 710 C LEU A 44 4.094 0.145 1.786 1.00 0.00 C ATOM 711 O LEU A 44 3.441 0.823 2.580 1.00 0.00 O ATOM 712 CB LEU A 44 4.315 0.897 -0.580 1.00 0.00 C ATOM 713 CG LEU A 44 5.162 1.700 -1.598 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.483 1.680 -2.973 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.322 3.156 -1.137 1.00 0.00 C ATOM 0 H LEU A 44 6.467 -0.259 -0.299 1.00 0.00 H new ATOM 0 HA LEU A 44 5.251 1.823 1.127 1.00 0.00 H new ATOM 0 HB2 LEU A 44 4.138 -0.109 -0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.340 1.369 -0.461 1.00 0.00 H new ATOM 0 HG LEU A 44 6.146 1.237 -1.666 1.00 0.00 H new ATOM 0 HD11 LEU A 44 5.084 2.247 -3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.389 0.650 -3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.493 2.129 -2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.920 3.704 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.340 3.620 -1.051 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.820 3.178 -0.168 1.00 0.00 H new ATOM 727 N LEU A 45 4.051 -1.192 1.758 1.00 0.00 N ATOM 728 CA LEU A 45 3.212 -1.946 2.693 1.00 0.00 C ATOM 729 C LEU A 45 3.668 -1.677 4.131 1.00 0.00 C ATOM 730 O LEU A 45 2.851 -1.360 5.000 1.00 0.00 O ATOM 731 CB LEU A 45 3.300 -3.443 2.363 1.00 0.00 C ATOM 732 CG LEU A 45 2.542 -4.290 3.411 1.00 0.00 C ATOM 733 CD1 LEU A 45 1.043 -3.948 3.387 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.728 -5.783 3.102 1.00 0.00 C ATOM 0 H LEU A 45 4.582 -1.768 1.105 1.00 0.00 H new ATOM 0 HA LEU A 45 2.174 -1.627 2.597 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.882 -3.625 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.345 -3.750 2.330 1.00 0.00 H new ATOM 0 HG LEU A 45 2.944 -4.067 4.399 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.520 -4.551 4.129 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.907 -2.891 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.637 -4.159 2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.193 -6.377 3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.335 -6.001 2.109 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.789 -6.032 3.135 1.00 0.00 H new ATOM 746 N ALA A 46 4.981 -1.777 4.358 1.00 0.00 N ATOM 747 CA ALA A 46 5.547 -1.508 5.685 1.00 0.00 C ATOM 748 C ALA A 46 5.322 -0.043 6.051 1.00 0.00 C ATOM 749 O ALA A 46 5.036 0.291 7.204 1.00 0.00 O ATOM 750 CB ALA A 46 7.046 -1.805 5.693 1.00 0.00 C ATOM 0 H ALA A 46 5.666 -2.039 3.649 1.00 0.00 H new ATOM 0 HA ALA A 46 5.052 -2.151 6.413 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.452 -1.601 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.211 -2.853 5.442 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.546 -1.173 4.959 1.00 0.00 H new ATOM 756 N GLU A 47 5.438 0.820 5.044 1.00 0.00 N ATOM 757 CA GLU A 47 5.225 2.247 5.230 1.00 0.00 C ATOM 758 C GLU A 47 3.774 2.500 5.633 1.00 0.00 C ATOM 759 O GLU A 47 3.496 3.399 6.425 1.00 0.00 O ATOM 760 CB GLU A 47 5.562 2.995 3.937 1.00 0.00 C ATOM 761 CG GLU A 47 7.090 3.160 3.799 1.00 0.00 C ATOM 762 CD GLU A 47 7.620 4.178 4.819 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.198 5.324 4.766 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.442 3.800 5.640 1.00 0.00 O ATOM 0 H GLU A 47 5.679 0.552 4.090 1.00 0.00 H new ATOM 0 HA GLU A 47 5.878 2.613 6.022 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.169 2.449 3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.082 3.974 3.939 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.580 2.198 3.950 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.336 3.488 2.789 1.00 0.00 H new ATOM 771 N ALA A 48 2.857 1.680 5.099 1.00 0.00 N ATOM 772 CA ALA A 48 1.440 1.801 5.439 1.00 0.00 C ATOM 773 C ALA A 48 1.265 1.435 6.908 1.00 0.00 C ATOM 774 O ALA A 48 0.493 2.068 7.637 1.00 0.00 O ATOM 775 CB ALA A 48 0.594 0.871 4.560 1.00 0.00 C ATOM 0 H ALA A 48 3.072 0.934 4.437 1.00 0.00 H new ATOM 0 HA ALA A 48 1.107 2.824 5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.458 0.975 4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.730 1.138 3.512 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.908 -0.161 4.715 1.00 0.00 H new ATOM 781 N LYS A 49 2.025 0.421 7.336 1.00 0.00 N ATOM 782 CA LYS A 49 2.006 -0.022 8.725 1.00 0.00 C ATOM 783 C LYS A 49 2.513 1.106 9.622 1.00 0.00 C ATOM 784 O LYS A 49 2.000 1.315 10.723 1.00 0.00 O ATOM 785 CB LYS A 49 2.890 -1.278 8.887 1.00 0.00 C ATOM 786 CG LYS A 49 2.037 -2.547 8.754 1.00 0.00 C ATOM 787 CD LYS A 49 1.364 -2.861 10.099 1.00 0.00 C ATOM 788 CE LYS A 49 0.184 -3.818 9.882 1.00 0.00 C ATOM 789 NZ LYS A 49 -0.262 -4.361 11.199 1.00 0.00 N ATOM 0 H LYS A 49 2.660 -0.106 6.736 1.00 0.00 H new ATOM 0 HA LYS A 49 0.986 -0.276 9.015 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.676 -1.278 8.132 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.382 -1.262 9.859 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.281 -2.409 7.981 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.661 -3.385 8.444 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.086 -3.309 10.781 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.015 -1.939 10.565 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.638 -3.294 9.395 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.479 -4.633 9.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.062 -5.010 11.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.524 -4.874 11.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.559 -3.577 11.815 1.00 0.00 H new ATOM 803 N LYS A 50 3.521 1.832 9.128 1.00 0.00 N ATOM 804 CA LYS A 50 4.101 2.948 9.868 1.00 0.00 C ATOM 805 C LYS A 50 3.053 4.041 10.084 1.00 0.00 C ATOM 806 O LYS A 50 2.870 4.521 11.206 1.00 0.00 O ATOM 807 CB LYS A 50 5.288 3.509 9.079 1.00 0.00 C ATOM 808 CG LYS A 50 6.102 4.472 9.957 1.00 0.00 C ATOM 809 CD LYS A 50 7.391 4.877 9.225 1.00 0.00 C ATOM 810 CE LYS A 50 7.084 5.913 8.134 1.00 0.00 C ATOM 811 NZ LYS A 50 8.320 6.184 7.347 1.00 0.00 N ATOM 0 H LYS A 50 3.950 1.664 8.218 1.00 0.00 H new ATOM 0 HA LYS A 50 4.441 2.598 10.843 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.924 2.693 8.736 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.930 4.030 8.191 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.510 5.358 10.188 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.346 3.996 10.906 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.106 5.290 9.936 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.856 3.997 8.780 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.296 5.544 7.478 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.718 6.835 8.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.132 6.934 6.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.080 6.489 7.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.612 5.318 6.851 1.00 0.00 H new ATOM 825 N LEU A 51 2.358 4.411 8.999 1.00 0.00 N ATOM 826 CA LEU A 51 1.310 5.434 9.067 1.00 0.00 C ATOM 827 C LEU A 51 0.204 4.978 10.016 1.00 0.00 C ATOM 828 O LEU A 51 -0.237 5.737 10.881 1.00 0.00 O ATOM 829 CB LEU A 51 0.728 5.683 7.664 1.00 0.00 C ATOM 830 CG LEU A 51 1.775 6.361 6.761 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.187 6.552 5.357 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.169 7.732 7.341 1.00 0.00 C ATOM 0 H LEU A 51 2.503 4.018 8.069 1.00 0.00 H new ATOM 0 HA LEU A 51 1.741 6.362 9.441 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.414 4.738 7.221 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.160 6.311 7.738 1.00 0.00 H new ATOM 0 HG LEU A 51 2.662 5.730 6.708 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.926 7.032 4.715 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.919 5.581 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.297 7.179 5.417 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.910 8.202 6.694 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.286 8.368 7.403 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.590 7.598 8.337 1.00 0.00 H new ATOM 844 N ASN A 52 -0.222 3.723 9.847 1.00 0.00 N ATOM 845 CA ASN A 52 -1.264 3.132 10.690 1.00 0.00 C ATOM 846 C ASN A 52 -0.863 3.178 12.166 1.00 0.00 C ATOM 847 O ASN A 52 -1.647 3.599 13.016 1.00 0.00 O ATOM 848 CB ASN A 52 -1.486 1.671 10.262 1.00 0.00 C ATOM 849 CG ASN A 52 -2.480 0.966 11.188 1.00 0.00 C ATOM 850 OD1 ASN A 52 -2.082 0.157 12.027 1.00 0.00 O ATOM 851 ND2 ASN A 52 -3.750 1.222 11.085 1.00 0.00 N ATOM 0 H ASN A 52 0.141 3.095 9.130 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.183 3.704 10.567 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -1.857 1.642 9.237 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.535 1.138 10.272 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.416 0.753 11.699 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.081 1.892 10.390 1.00 0.00 H new ATOM 858 N ASP A 53 0.361 2.735 12.451 1.00 0.00 N ATOM 859 CA ASP A 53 0.870 2.714 13.822 1.00 0.00 C ATOM 860 C ASP A 53 0.946 4.119 14.410 1.00 0.00 C ATOM 861 O ASP A 53 0.681 4.315 15.600 1.00 0.00 O ATOM 862 CB ASP A 53 2.267 2.079 13.841 1.00 0.00 C ATOM 863 CG ASP A 53 2.754 1.888 15.281 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.390 0.891 15.883 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.479 2.745 15.762 1.00 0.00 O ATOM 0 H ASP A 53 1.017 2.386 11.752 1.00 0.00 H new ATOM 0 HA ASP A 53 0.181 2.127 14.429 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.242 1.117 13.329 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.967 2.712 13.296 1.00 0.00 H new ATOM 870 N ALA A 54 1.344 5.083 13.580 1.00 0.00 N ATOM 871 CA ALA A 54 1.494 6.461 14.036 1.00 0.00 C ATOM 872 C ALA A 54 0.140 7.145 14.260 1.00 0.00 C ATOM 873 O ALA A 54 -0.095 7.733 15.320 1.00 0.00 O ATOM 874 CB ALA A 54 2.309 7.256 13.010 1.00 0.00 C ATOM 0 H ALA A 54 1.566 4.935 12.596 1.00 0.00 H new ATOM 0 HA ALA A 54 2.014 6.438 14.994 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.420 8.285 13.352 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.294 6.803 12.898 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.793 7.247 12.050 1.00 0.00 H new ATOM 880 N GLN A 55 -0.734 7.079 13.251 1.00 0.00 N ATOM 881 CA GLN A 55 -2.061 7.709 13.328 1.00 0.00 C ATOM 882 C GLN A 55 -2.963 7.017 14.354 1.00 0.00 C ATOM 883 O GLN A 55 -3.867 7.649 14.909 1.00 0.00 O ATOM 884 CB GLN A 55 -2.738 7.686 11.948 1.00 0.00 C ATOM 885 CG GLN A 55 -1.958 8.566 10.963 1.00 0.00 C ATOM 886 CD GLN A 55 -2.331 8.183 9.537 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.826 9.009 8.771 1.00 0.00 O ATOM 888 NE2 GLN A 55 -2.121 6.959 9.139 1.00 0.00 N ATOM 0 H GLN A 55 -0.549 6.597 12.371 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.914 8.740 13.651 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.785 6.663 11.575 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.765 8.043 12.032 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.184 9.617 11.140 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.886 8.441 11.116 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.710 6.278 9.778 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.367 6.682 8.189 1.00 0.00 H new ATOM 897 N ALA A 56 -2.729 5.720 14.585 1.00 0.00 N ATOM 898 CA ALA A 56 -3.540 4.947 15.531 1.00 0.00 C ATOM 899 C ALA A 56 -3.525 5.586 16.929 1.00 0.00 C ATOM 900 O ALA A 56 -2.535 6.209 17.321 1.00 0.00 O ATOM 901 CB ALA A 56 -3.016 3.508 15.621 1.00 0.00 C ATOM 0 H ALA A 56 -1.988 5.186 14.132 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.566 4.942 15.164 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.625 2.942 16.326 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.069 3.039 14.638 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.981 3.518 15.963 1.00 0.00 H new ATOM 907 N PRO A 57 -4.603 5.435 17.684 1.00 0.00 N ATOM 908 CA PRO A 57 -4.713 6.006 19.061 1.00 0.00 C ATOM 909 C PRO A 57 -3.745 5.330 20.026 1.00 0.00 C ATOM 910 O PRO A 57 -3.487 4.127 19.926 1.00 0.00 O ATOM 911 CB PRO A 57 -6.170 5.746 19.458 1.00 0.00 C ATOM 912 CG PRO A 57 -6.591 4.584 18.628 1.00 0.00 C ATOM 913 CD PRO A 57 -5.826 4.700 17.314 1.00 0.00 C ATOM 0 HA PRO A 57 -4.455 7.065 19.092 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.256 5.524 20.522 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.794 6.618 19.263 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.362 3.644 19.130 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -7.667 4.599 18.455 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.593 3.720 16.898 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.403 5.237 16.561 1.00 0.00 H new ATOM 921 N LYS A 58 -3.214 6.124 20.949 1.00 0.00 N ATOM 922 CA LYS A 58 -2.255 5.639 21.947 1.00 0.00 C ATOM 923 C LYS A 58 -2.407 6.419 23.258 1.00 0.00 C ATOM 924 O LYS A 58 -2.575 5.785 24.289 1.00 0.00 O ATOM 925 CB LYS A 58 -0.824 5.805 21.408 1.00 0.00 C ATOM 926 CG LYS A 58 -0.602 4.866 20.208 1.00 0.00 C ATOM 927 CD LYS A 58 0.854 4.952 19.721 1.00 0.00 C ATOM 928 CE LYS A 58 1.068 6.240 18.912 1.00 0.00 C ATOM 929 NZ LYS A 58 0.273 6.178 17.648 1.00 0.00 N ATOM 930 OXT LYS A 58 -2.350 7.637 23.211 1.00 0.00 O ATOM 0 H LYS A 58 -3.432 7.117 21.031 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.452 4.585 22.143 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.658 6.839 21.107 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.102 5.582 22.194 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -0.837 3.840 20.493 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.280 5.135 19.398 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.532 4.933 20.574 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.091 4.084 19.106 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.766 7.106 19.501 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.126 6.365 18.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.535 6.975 17.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.471 5.283 17.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.741 6.233 17.873 1.00 0.00 H new TER 944 LYS A 58