USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=14 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 26 GLN :FLIP amide:sc= 0.589 F(o=-4.4!,f=0.53) USER MOD Set 1.2: A 55 GLN :FLIP amide:sc= -0.0616 F(o=-3,f=0.53) USER MOD Set 2.1: A 23 ASN : amide:sc= -0.0396 K(o=-0.014,f=-1.1) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.0254 K(o=-0.014,f=-1.1) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.465 K(o=-1.5,f=-6.7!) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -1.07 F(o=-4.5,f=-1.5) USER MOD Set 4.1: A 3 ASN : amide:sc= 0.91 K(o=2,f=-6.3!) USER MOD Set 4.2: A 7 LYS NZ :NH3+ -125:sc= 1.06 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 178:sc= -0.433 (180deg=-0.488) USER MOD Single : A 4 LYS NZ :NH3+ -134:sc= 0.867 (180deg=-0.0159) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.586 F(o=-2.6!,f=-0.59) USER MOD Single : A 9 MET CE :methyl 180:sc= -0.0493 (180deg=-0.0493) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.0533 K(o=0.053,f=-0.98) USER MOD Single : A 27 LYS NZ :NH3+ -134:sc= 1.62 (180deg=-0.775) USER MOD Single : A 33 SER OG : rot 82:sc= 1.21 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.377 K(o=-0.38,f=-6.8!) USER MOD Single : A 41 SER OG : rot 174:sc= -1.56! USER MOD Single : A 43 ASN : amide:sc=-0.00751 K(o=-0.0075,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 140:sc= 0.654 (180deg=0.317) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.821 -8.954 -19.614 1.00 0.00 N ATOM 2 CA VAL A 1 4.463 -8.593 -18.316 1.00 0.00 C ATOM 3 C VAL A 1 3.396 -8.484 -17.218 1.00 0.00 C ATOM 4 O VAL A 1 3.727 -8.435 -16.030 1.00 0.00 O ATOM 5 CB VAL A 1 5.211 -7.252 -18.477 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.214 -6.103 -18.710 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.039 -6.960 -17.214 1.00 0.00 C ATOM 0 H1 VAL A 1 4.544 -8.993 -20.360 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.362 -9.883 -19.528 1.00 0.00 H new ATOM 0 H3 VAL A 1 3.108 -8.238 -19.860 1.00 0.00 H new ATOM 0 HA VAL A 1 5.174 -9.367 -18.029 1.00 0.00 H new ATOM 0 HB VAL A 1 5.873 -7.328 -19.340 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.759 -5.165 -18.821 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.639 -6.298 -19.615 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.537 -6.030 -17.859 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.564 -6.012 -17.334 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.377 -6.901 -16.350 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.764 -7.760 -17.061 1.00 0.00 H new ATOM 17 N ASP A 2 2.120 -8.437 -17.629 1.00 0.00 N ATOM 18 CA ASP A 2 1.000 -8.317 -16.686 1.00 0.00 C ATOM 19 C ASP A 2 1.031 -9.430 -15.634 1.00 0.00 C ATOM 20 O ASP A 2 0.782 -9.174 -14.453 1.00 0.00 O ATOM 21 CB ASP A 2 -0.332 -8.376 -17.451 1.00 0.00 C ATOM 22 CG ASP A 2 -0.442 -7.197 -18.422 1.00 0.00 C ATOM 23 OD1 ASP A 2 -0.512 -6.071 -17.954 1.00 0.00 O ATOM 24 OD2 ASP A 2 -0.451 -7.436 -19.621 1.00 0.00 O ATOM 0 H ASP A 2 1.839 -8.480 -18.609 1.00 0.00 H new ATOM 0 HA ASP A 2 1.095 -7.359 -16.174 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.402 -9.315 -18.000 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.164 -8.355 -16.747 1.00 0.00 H new ATOM 29 N ASN A 3 1.347 -10.652 -16.068 1.00 0.00 N ATOM 30 CA ASN A 3 1.414 -11.790 -15.150 1.00 0.00 C ATOM 31 C ASN A 3 2.479 -11.548 -14.079 1.00 0.00 C ATOM 32 O ASN A 3 2.227 -11.748 -12.889 1.00 0.00 O ATOM 33 CB ASN A 3 1.741 -13.074 -15.923 1.00 0.00 C ATOM 34 CG ASN A 3 1.607 -14.288 -15.005 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.605 -14.803 -14.498 1.00 0.00 O ATOM 36 ND2 ASN A 3 0.423 -14.781 -14.761 1.00 0.00 N ATOM 0 H ASN A 3 1.559 -10.878 -17.040 1.00 0.00 H new ATOM 0 HA ASN A 3 0.444 -11.901 -14.666 1.00 0.00 H new ATOM 0 HB2 ASN A 3 1.068 -13.176 -16.775 1.00 0.00 H new ATOM 0 HB3 ASN A 3 2.754 -13.020 -16.322 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.324 -15.592 -14.151 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.403 -14.355 -15.181 1.00 0.00 H new ATOM 43 N LYS A 4 3.663 -11.108 -14.516 1.00 0.00 N ATOM 44 CA LYS A 4 4.772 -10.831 -13.600 1.00 0.00 C ATOM 45 C LYS A 4 4.405 -9.717 -12.621 1.00 0.00 C ATOM 46 O LYS A 4 4.608 -9.846 -11.411 1.00 0.00 O ATOM 47 CB LYS A 4 6.009 -10.400 -14.405 1.00 0.00 C ATOM 48 CG LYS A 4 7.237 -10.260 -13.481 1.00 0.00 C ATOM 49 CD LYS A 4 8.040 -8.997 -13.853 1.00 0.00 C ATOM 50 CE LYS A 4 7.538 -7.792 -13.036 1.00 0.00 C ATOM 51 NZ LYS A 4 8.268 -7.742 -11.736 1.00 0.00 N ATOM 0 H LYS A 4 3.877 -10.936 -15.498 1.00 0.00 H new ATOM 0 HA LYS A 4 4.986 -11.740 -13.037 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.216 -11.133 -15.185 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.812 -9.451 -14.904 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.915 -10.202 -12.441 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.871 -11.142 -13.570 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.100 -9.161 -13.660 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.938 -8.792 -14.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.698 -6.868 -13.592 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.465 -7.877 -12.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.591 -7.580 -10.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.762 -8.644 -11.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.961 -6.967 -11.757 1.00 0.00 H new ATOM 65 N PHE A 5 3.883 -8.617 -13.170 1.00 0.00 N ATOM 66 CA PHE A 5 3.501 -7.453 -12.369 1.00 0.00 C ATOM 67 C PHE A 5 2.469 -7.829 -11.303 1.00 0.00 C ATOM 68 O PHE A 5 2.652 -7.538 -10.119 1.00 0.00 O ATOM 69 CB PHE A 5 2.923 -6.359 -13.297 1.00 0.00 C ATOM 70 CG PHE A 5 3.750 -5.087 -13.195 1.00 0.00 C ATOM 71 CD1 PHE A 5 5.081 -5.077 -13.636 1.00 0.00 C ATOM 72 CD2 PHE A 5 3.184 -3.922 -12.658 1.00 0.00 C ATOM 73 CE1 PHE A 5 5.842 -3.905 -13.539 1.00 0.00 C ATOM 74 CE2 PHE A 5 3.946 -2.752 -12.560 1.00 0.00 C ATOM 75 CZ PHE A 5 5.275 -2.743 -13.002 1.00 0.00 C ATOM 0 H PHE A 5 3.715 -8.509 -14.170 1.00 0.00 H new ATOM 0 HA PHE A 5 4.389 -7.077 -11.861 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.915 -6.714 -14.328 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.888 -6.151 -13.024 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.519 -5.973 -14.050 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.158 -3.927 -12.319 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.867 -3.898 -13.879 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.509 -1.856 -12.144 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.862 -1.840 -12.929 1.00 0.00 H new ATOM 85 N ASN A 6 1.382 -8.459 -11.744 1.00 0.00 N ATOM 86 CA ASN A 6 0.297 -8.863 -10.846 1.00 0.00 C ATOM 87 C ASN A 6 0.764 -9.880 -9.794 1.00 0.00 C ATOM 88 O ASN A 6 0.213 -9.929 -8.693 1.00 0.00 O ATOM 89 CB ASN A 6 -0.860 -9.468 -11.664 1.00 0.00 C ATOM 90 CG ASN A 6 -1.430 -8.457 -12.674 1.00 0.00 C ATOM 91 OD1 ASN A 6 -0.854 -7.294 -12.849 1.00 0.00 O flip ATOM 92 ND2 ASN A 6 -2.431 -8.743 -13.330 1.00 0.00 N flip ATOM 0 H ASN A 6 1.227 -8.703 -12.722 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.040 -7.970 -10.320 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.508 -10.353 -12.194 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.651 -9.794 -10.989 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.885 -9.647 -13.199 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.806 -8.076 -14.004 1.00 0.00 H new ATOM 99 N LYS A 7 1.752 -10.709 -10.156 1.00 0.00 N ATOM 100 CA LYS A 7 2.263 -11.755 -9.255 1.00 0.00 C ATOM 101 C LYS A 7 2.761 -11.186 -7.917 1.00 0.00 C ATOM 102 O LYS A 7 2.411 -11.700 -6.852 1.00 0.00 O ATOM 103 CB LYS A 7 3.419 -12.502 -9.941 1.00 0.00 C ATOM 104 CG LYS A 7 3.687 -13.845 -9.238 1.00 0.00 C ATOM 105 CD LYS A 7 2.862 -14.958 -9.905 1.00 0.00 C ATOM 106 CE LYS A 7 3.632 -15.516 -11.105 1.00 0.00 C ATOM 107 NZ LYS A 7 2.696 -16.237 -12.017 1.00 0.00 N ATOM 0 H LYS A 7 2.214 -10.677 -11.065 1.00 0.00 H new ATOM 0 HA LYS A 7 1.435 -12.431 -9.042 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.176 -12.676 -10.989 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.319 -11.888 -9.920 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.749 -14.087 -9.289 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.427 -13.771 -8.182 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.659 -15.754 -9.188 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.898 -14.566 -10.229 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.124 -14.705 -11.642 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.415 -16.193 -10.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.039 -17.207 -12.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.749 -16.269 -11.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.646 -15.738 -12.928 1.00 0.00 H new ATOM 121 N GLU A 8 3.602 -10.149 -7.988 1.00 0.00 N ATOM 122 CA GLU A 8 4.182 -9.532 -6.785 1.00 0.00 C ATOM 123 C GLU A 8 3.126 -8.829 -5.924 1.00 0.00 C ATOM 124 O GLU A 8 3.186 -8.884 -4.692 1.00 0.00 O ATOM 125 CB GLU A 8 5.257 -8.514 -7.196 1.00 0.00 C ATOM 126 CG GLU A 8 6.420 -9.230 -7.899 1.00 0.00 C ATOM 127 CD GLU A 8 7.510 -8.221 -8.263 1.00 0.00 C ATOM 128 OE1 GLU A 8 7.253 -7.389 -9.119 1.00 0.00 O ATOM 129 OE2 GLU A 8 8.582 -8.293 -7.682 1.00 0.00 O ATOM 0 H GLU A 8 3.898 -9.718 -8.864 1.00 0.00 H new ATOM 0 HA GLU A 8 4.619 -10.332 -6.188 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.825 -7.766 -7.861 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.624 -7.985 -6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.830 -10.002 -7.248 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.060 -9.730 -8.798 1.00 0.00 H new ATOM 136 N MET A 9 2.179 -8.158 -6.578 1.00 0.00 N ATOM 137 CA MET A 9 1.120 -7.417 -5.879 1.00 0.00 C ATOM 138 C MET A 9 0.357 -8.305 -4.894 1.00 0.00 C ATOM 139 O MET A 9 -0.196 -7.807 -3.911 1.00 0.00 O ATOM 140 CB MET A 9 0.148 -6.812 -6.901 1.00 0.00 C ATOM 141 CG MET A 9 0.879 -5.761 -7.745 1.00 0.00 C ATOM 142 SD MET A 9 -0.261 -5.048 -8.955 1.00 0.00 S ATOM 143 CE MET A 9 0.989 -4.243 -9.988 1.00 0.00 C ATOM 0 H MET A 9 2.120 -8.110 -7.595 1.00 0.00 H new ATOM 0 HA MET A 9 1.594 -6.621 -5.305 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.253 -7.595 -7.544 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.699 -6.356 -6.388 1.00 0.00 H new ATOM 0 HG2 MET A 9 1.278 -4.977 -7.101 1.00 0.00 H new ATOM 0 HG3 MET A 9 1.728 -6.217 -8.255 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.501 -3.729 -10.816 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.545 -3.521 -9.390 1.00 0.00 H new ATOM 0 HE3 MET A 9 1.675 -4.994 -10.381 1.00 0.00 H new ATOM 153 N ARG A 10 0.324 -9.614 -5.163 1.00 0.00 N ATOM 154 CA ARG A 10 -0.383 -10.565 -4.291 1.00 0.00 C ATOM 155 C ARG A 10 0.133 -10.487 -2.848 1.00 0.00 C ATOM 156 O ARG A 10 -0.623 -10.714 -1.898 1.00 0.00 O ATOM 157 CB ARG A 10 -0.195 -11.999 -4.811 1.00 0.00 C ATOM 158 CG ARG A 10 -0.819 -12.147 -6.209 1.00 0.00 C ATOM 159 CD ARG A 10 -0.723 -13.608 -6.673 1.00 0.00 C ATOM 160 NE ARG A 10 0.674 -14.057 -6.659 1.00 0.00 N ATOM 161 CZ ARG A 10 1.005 -15.349 -6.750 1.00 0.00 C ATOM 162 NH1 ARG A 10 0.086 -16.265 -6.905 1.00 0.00 N ATOM 163 NH2 ARG A 10 2.257 -15.699 -6.691 1.00 0.00 N ATOM 0 H ARG A 10 0.775 -10.040 -5.972 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.440 -10.300 -4.302 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.867 -12.242 -4.852 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.657 -12.706 -4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.862 -11.831 -6.186 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.305 -11.497 -6.917 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.323 -14.244 -6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.133 -13.705 -7.678 1.00 0.00 H new ATOM 0 HE ARG A 10 1.416 -13.362 -6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.897 -15.998 -6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.352 -17.247 -6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.980 -14.989 -6.576 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.515 -16.683 -6.760 1.00 0.00 H new ATOM 177 N ASN A 11 1.428 -10.179 -2.700 1.00 0.00 N ATOM 178 CA ASN A 11 2.058 -10.084 -1.377 1.00 0.00 C ATOM 179 C ASN A 11 1.885 -8.689 -0.751 1.00 0.00 C ATOM 180 O ASN A 11 2.345 -8.458 0.371 1.00 0.00 O ATOM 181 CB ASN A 11 3.557 -10.407 -1.500 1.00 0.00 C ATOM 182 CG ASN A 11 3.756 -11.821 -2.048 1.00 0.00 C ATOM 183 OD1 ASN A 11 4.415 -12.006 -3.071 1.00 0.00 O ATOM 184 ND2 ASN A 11 3.228 -12.837 -1.421 1.00 0.00 N ATOM 0 H ASN A 11 2.059 -9.992 -3.479 1.00 0.00 H new ATOM 0 HA ASN A 11 1.565 -10.804 -0.723 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.038 -9.684 -2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.036 -10.318 -0.525 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.362 -13.783 -1.779 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.682 -12.685 -0.573 1.00 0.00 H new ATOM 191 N ALA A 12 1.222 -7.772 -1.470 1.00 0.00 N ATOM 192 CA ALA A 12 1.004 -6.408 -0.961 1.00 0.00 C ATOM 193 C ALA A 12 0.133 -5.595 -1.927 1.00 0.00 C ATOM 194 O ALA A 12 0.590 -5.210 -3.008 1.00 0.00 O ATOM 195 CB ALA A 12 2.356 -5.700 -0.773 1.00 0.00 C ATOM 0 H ALA A 12 0.831 -7.946 -2.396 1.00 0.00 H new ATOM 0 HA ALA A 12 0.488 -6.480 -0.003 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.189 -4.691 -0.396 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.963 -6.258 -0.060 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.876 -5.649 -1.730 1.00 0.00 H new ATOM 201 N TYR A 13 -1.119 -5.332 -1.524 1.00 0.00 N ATOM 202 CA TYR A 13 -2.043 -4.555 -2.357 1.00 0.00 C ATOM 203 C TYR A 13 -3.222 -4.016 -1.521 1.00 0.00 C ATOM 204 O TYR A 13 -3.079 -2.997 -0.840 1.00 0.00 O ATOM 205 CB TYR A 13 -2.534 -5.422 -3.536 1.00 0.00 C ATOM 206 CG TYR A 13 -3.409 -4.596 -4.462 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.831 -3.592 -5.255 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.789 -4.836 -4.539 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.632 -2.833 -6.118 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.587 -4.074 -5.401 1.00 0.00 C ATOM 211 CZ TYR A 13 -5.008 -3.073 -6.190 1.00 0.00 C ATOM 212 OH TYR A 13 -5.795 -2.324 -7.041 1.00 0.00 O ATOM 0 H TYR A 13 -1.510 -5.643 -0.635 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.516 -3.690 -2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.681 -5.818 -4.087 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.095 -6.277 -3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.769 -3.405 -5.200 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.237 -5.610 -3.933 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.186 -2.062 -6.729 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.650 -4.259 -5.457 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.727 -2.619 -6.970 1.00 0.00 H new ATOM 222 N TRP A 14 -4.375 -4.695 -1.580 1.00 0.00 N ATOM 223 CA TRP A 14 -5.571 -4.273 -0.837 1.00 0.00 C ATOM 224 C TRP A 14 -5.279 -4.133 0.662 1.00 0.00 C ATOM 225 O TRP A 14 -5.951 -3.367 1.365 1.00 0.00 O ATOM 226 CB TRP A 14 -6.697 -5.291 -1.051 1.00 0.00 C ATOM 227 CG TRP A 14 -7.980 -4.766 -0.479 1.00 0.00 C ATOM 228 CD1 TRP A 14 -8.410 -4.967 0.789 1.00 0.00 C ATOM 229 CD2 TRP A 14 -9.005 -3.962 -1.134 1.00 0.00 C ATOM 230 NE1 TRP A 14 -9.630 -4.337 0.952 1.00 0.00 N ATOM 231 CE2 TRP A 14 -10.039 -3.703 -0.204 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.134 -3.437 -2.433 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -11.162 -2.950 -0.549 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -10.265 -2.678 -2.784 1.00 0.00 C ATOM 235 CH2 TRP A 14 -11.276 -2.436 -1.843 1.00 0.00 C ATOM 0 H TRP A 14 -4.506 -5.540 -2.135 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.877 -3.297 -1.214 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.819 -5.492 -2.115 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.438 -6.237 -0.576 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.886 -5.528 1.549 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.163 -4.340 1.821 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.360 -3.618 -3.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -11.938 -2.766 0.179 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.355 -2.279 -3.784 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -12.142 -1.853 -2.118 1.00 0.00 H new ATOM 246 N GLU A 15 -4.280 -4.885 1.143 1.00 0.00 N ATOM 247 CA GLU A 15 -3.904 -4.853 2.562 1.00 0.00 C ATOM 248 C GLU A 15 -3.574 -3.426 3.006 1.00 0.00 C ATOM 249 O GLU A 15 -3.842 -3.047 4.147 1.00 0.00 O ATOM 250 CB GLU A 15 -2.689 -5.761 2.814 1.00 0.00 C ATOM 251 CG GLU A 15 -3.081 -7.246 2.630 1.00 0.00 C ATOM 252 CD GLU A 15 -3.197 -7.640 1.144 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.524 -7.041 0.314 1.00 0.00 O ATOM 254 OE2 GLU A 15 -3.966 -8.545 0.857 1.00 0.00 O ATOM 0 H GLU A 15 -3.720 -5.520 0.573 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.753 -5.215 3.142 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.884 -5.502 2.126 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.309 -5.600 3.823 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.337 -7.879 3.114 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.032 -7.433 3.129 1.00 0.00 H new ATOM 261 N ILE A 16 -3.006 -2.642 2.090 1.00 0.00 N ATOM 262 CA ILE A 16 -2.657 -1.251 2.384 1.00 0.00 C ATOM 263 C ILE A 16 -3.931 -0.449 2.671 1.00 0.00 C ATOM 264 O ILE A 16 -3.980 0.342 3.617 1.00 0.00 O ATOM 265 CB ILE A 16 -1.896 -0.640 1.185 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.638 -1.484 0.890 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.473 0.808 1.499 1.00 0.00 C ATOM 268 CD1 ILE A 16 0.059 -0.966 -0.374 1.00 0.00 C ATOM 0 H ILE A 16 -2.778 -2.944 1.143 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.014 -1.216 3.263 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.554 -0.637 0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.047 -1.439 1.737 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.915 -2.530 0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.938 1.224 0.645 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.359 1.410 1.701 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.822 0.815 2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.945 -1.568 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.624 -1.035 -1.220 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.352 0.074 -0.228 1.00 0.00 H new ATOM 280 N ALA A 17 -4.954 -0.663 1.837 1.00 0.00 N ATOM 281 CA ALA A 17 -6.235 0.034 1.979 1.00 0.00 C ATOM 282 C ALA A 17 -7.006 -0.451 3.212 1.00 0.00 C ATOM 283 O ALA A 17 -7.910 0.242 3.686 1.00 0.00 O ATOM 284 CB ALA A 17 -7.088 -0.186 0.725 1.00 0.00 C ATOM 0 H ALA A 17 -4.918 -1.316 1.054 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.025 1.096 2.105 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.039 0.334 0.836 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.561 0.203 -0.146 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.271 -1.252 0.592 1.00 0.00 H new ATOM 290 N LEU A 18 -6.662 -1.648 3.706 1.00 0.00 N ATOM 291 CA LEU A 18 -7.345 -2.234 4.872 1.00 0.00 C ATOM 292 C LEU A 18 -7.349 -1.277 6.075 1.00 0.00 C ATOM 293 O LEU A 18 -8.357 -1.177 6.781 1.00 0.00 O ATOM 294 CB LEU A 18 -6.666 -3.556 5.268 1.00 0.00 C ATOM 295 CG LEU A 18 -7.480 -4.278 6.363 1.00 0.00 C ATOM 296 CD1 LEU A 18 -8.797 -4.813 5.779 1.00 0.00 C ATOM 297 CD2 LEU A 18 -6.657 -5.451 6.919 1.00 0.00 C ATOM 0 H LEU A 18 -5.918 -2.229 3.320 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.381 -2.419 4.587 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.572 -4.199 4.393 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.656 -3.359 5.628 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.706 -3.572 7.162 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.362 -5.320 6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -9.385 -3.983 5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.579 -5.516 4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.229 -5.963 7.693 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.429 -6.150 6.114 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.728 -5.074 7.345 1.00 0.00 H new ATOM 309 N LEU A 19 -6.229 -0.578 6.303 1.00 0.00 N ATOM 310 CA LEU A 19 -6.138 0.361 7.428 1.00 0.00 C ATOM 311 C LEU A 19 -7.054 1.582 7.165 1.00 0.00 C ATOM 312 O LEU A 19 -6.896 2.266 6.148 1.00 0.00 O ATOM 313 CB LEU A 19 -4.681 0.822 7.608 1.00 0.00 C ATOM 314 CG LEU A 19 -3.703 -0.331 8.011 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.422 -1.620 8.450 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.766 -0.655 6.837 1.00 0.00 C ATOM 0 H LEU A 19 -5.386 -0.643 5.733 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.465 -0.138 8.340 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.334 1.273 6.678 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.647 1.599 8.371 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.140 0.032 8.871 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.683 -2.376 8.715 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.052 -1.409 9.314 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.041 -1.988 7.632 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.088 -1.458 7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.356 -0.969 5.976 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.188 0.232 6.577 1.00 0.00 H new ATOM 328 N PRO A 20 -8.031 1.836 8.032 1.00 0.00 N ATOM 329 CA PRO A 20 -9.027 2.955 7.872 1.00 0.00 C ATOM 330 C PRO A 20 -8.663 4.319 8.495 1.00 0.00 C ATOM 331 O PRO A 20 -9.363 5.300 8.232 1.00 0.00 O ATOM 332 CB PRO A 20 -10.237 2.374 8.597 1.00 0.00 C ATOM 333 CG PRO A 20 -9.642 1.669 9.769 1.00 0.00 C ATOM 334 CD PRO A 20 -8.315 1.083 9.278 1.00 0.00 C ATOM 0 HA PRO A 20 -9.138 3.211 6.818 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.930 3.155 8.909 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.795 1.689 7.959 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -9.482 2.358 10.599 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -10.306 0.884 10.130 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.523 1.216 10.015 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.397 0.013 9.088 1.00 0.00 H new ATOM 342 N ASN A 21 -7.639 4.385 9.359 1.00 0.00 N ATOM 343 CA ASN A 21 -7.311 5.652 10.043 1.00 0.00 C ATOM 344 C ASN A 21 -6.340 6.546 9.269 1.00 0.00 C ATOM 345 O ASN A 21 -6.062 7.666 9.712 1.00 0.00 O ATOM 346 CB ASN A 21 -6.744 5.348 11.437 1.00 0.00 C ATOM 347 CG ASN A 21 -5.557 4.394 11.346 1.00 0.00 C ATOM 348 OD1 ASN A 21 -5.018 4.160 10.261 1.00 0.00 O ATOM 349 ND2 ASN A 21 -5.121 3.817 12.430 1.00 0.00 N ATOM 0 H ASN A 21 -7.035 3.599 9.599 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.242 6.214 10.116 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.434 6.276 11.918 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.521 4.909 12.062 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.333 3.171 12.382 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.568 4.011 13.326 1.00 0.00 H new ATOM 356 N LEU A 22 -5.838 6.083 8.123 1.00 0.00 N ATOM 357 CA LEU A 22 -4.915 6.908 7.334 1.00 0.00 C ATOM 358 C LEU A 22 -5.686 7.883 6.461 1.00 0.00 C ATOM 359 O LEU A 22 -6.768 7.561 5.963 1.00 0.00 O ATOM 360 CB LEU A 22 -4.021 6.055 6.424 1.00 0.00 C ATOM 361 CG LEU A 22 -3.211 5.042 7.247 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.808 3.648 7.078 1.00 0.00 C ATOM 363 CD2 LEU A 22 -1.758 5.031 6.757 1.00 0.00 C ATOM 0 H LEU A 22 -6.046 5.167 7.726 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.289 7.446 8.046 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.635 5.528 5.694 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.344 6.700 5.865 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.243 5.326 8.299 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.231 2.932 7.663 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.842 3.650 7.424 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.778 3.365 6.026 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.183 4.312 7.341 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.731 4.748 5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.326 6.025 6.877 1.00 0.00 H new ATOM 375 N ASN A 23 -5.107 9.073 6.264 1.00 0.00 N ATOM 376 CA ASN A 23 -5.731 10.109 5.418 1.00 0.00 C ATOM 377 C ASN A 23 -6.001 9.568 4.000 1.00 0.00 C ATOM 378 O ASN A 23 -5.209 8.782 3.467 1.00 0.00 O ATOM 379 CB ASN A 23 -4.820 11.342 5.336 1.00 0.00 C ATOM 380 CG ASN A 23 -5.507 12.474 4.569 1.00 0.00 C ATOM 381 OD1 ASN A 23 -6.734 12.596 4.582 1.00 0.00 O ATOM 382 ND2 ASN A 23 -4.776 13.320 3.900 1.00 0.00 N ATOM 0 H ASN A 23 -4.214 9.346 6.674 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.682 10.391 5.870 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.565 11.679 6.341 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.885 11.077 4.842 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.219 14.083 3.387 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.761 13.220 3.889 1.00 0.00 H new ATOM 389 N ASN A 24 -7.137 9.975 3.415 1.00 0.00 N ATOM 390 CA ASN A 24 -7.544 9.516 2.074 1.00 0.00 C ATOM 391 C ASN A 24 -6.433 9.713 1.035 1.00 0.00 C ATOM 392 O ASN A 24 -6.254 8.879 0.141 1.00 0.00 O ATOM 393 CB ASN A 24 -8.797 10.282 1.625 1.00 0.00 C ATOM 394 CG ASN A 24 -9.961 9.995 2.573 1.00 0.00 C ATOM 395 OD1 ASN A 24 -10.051 10.591 3.646 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.863 9.113 2.239 1.00 0.00 N ATOM 0 H ASN A 24 -7.794 10.623 3.849 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.754 8.449 2.143 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.590 11.352 1.605 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.066 9.991 0.610 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.642 8.918 2.867 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.789 8.619 1.350 1.00 0.00 H new ATOM 403 N GLN A 25 -5.700 10.818 1.160 1.00 0.00 N ATOM 404 CA GLN A 25 -4.610 11.124 0.233 1.00 0.00 C ATOM 405 C GLN A 25 -3.478 10.099 0.352 1.00 0.00 C ATOM 406 O GLN A 25 -2.907 9.680 -0.657 1.00 0.00 O ATOM 407 CB GLN A 25 -4.061 12.530 0.526 1.00 0.00 C ATOM 408 CG GLN A 25 -5.147 13.584 0.253 1.00 0.00 C ATOM 409 CD GLN A 25 -4.639 14.981 0.616 1.00 0.00 C ATOM 410 OE1 GLN A 25 -4.089 15.185 1.700 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.792 15.962 -0.230 1.00 0.00 N ATOM 0 H GLN A 25 -5.840 11.515 1.892 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.005 11.083 -0.782 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.734 12.593 1.564 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.188 12.726 -0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.433 13.556 -0.798 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.041 13.353 0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.247 15.795 -1.128 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.457 16.896 0.006 1.00 0.00 H new ATOM 420 N GLN A 26 -3.151 9.715 1.592 1.00 0.00 N ATOM 421 CA GLN A 26 -2.071 8.755 1.846 1.00 0.00 C ATOM 422 C GLN A 26 -2.379 7.375 1.261 1.00 0.00 C ATOM 423 O GLN A 26 -1.506 6.758 0.644 1.00 0.00 O ATOM 424 CB GLN A 26 -1.830 8.628 3.358 1.00 0.00 C ATOM 425 CG GLN A 26 -1.290 9.952 3.917 1.00 0.00 C ATOM 426 CD GLN A 26 -1.125 9.850 5.430 1.00 0.00 C ATOM 427 OE1 GLN A 26 -2.177 9.662 6.175 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 -0.010 9.936 5.945 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.618 10.054 2.433 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.175 9.134 1.354 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.760 8.363 3.862 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.121 7.824 3.555 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.332 10.188 3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.973 10.766 3.671 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.812 10.083 5.360 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.092 9.860 6.957 1.00 0.00 H new ATOM 437 N LYS A 27 -3.615 6.895 1.459 1.00 0.00 N ATOM 438 CA LYS A 27 -4.012 5.575 0.946 1.00 0.00 C ATOM 439 C LYS A 27 -3.846 5.507 -0.571 1.00 0.00 C ATOM 440 O LYS A 27 -3.100 4.671 -1.090 1.00 0.00 O ATOM 441 CB LYS A 27 -5.479 5.285 1.294 1.00 0.00 C ATOM 442 CG LYS A 27 -5.636 4.969 2.787 1.00 0.00 C ATOM 443 CD LYS A 27 -7.049 4.404 3.031 1.00 0.00 C ATOM 444 CE LYS A 27 -7.848 5.327 3.959 1.00 0.00 C ATOM 445 NZ LYS A 27 -7.528 5.006 5.382 1.00 0.00 N ATOM 0 H LYS A 27 -4.349 7.393 1.964 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.366 4.832 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.095 6.145 1.034 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.838 4.444 0.701 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.882 4.247 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.482 5.870 3.381 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.572 4.294 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.978 3.410 3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.607 6.369 3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.916 5.204 3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.409 4.950 5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.032 4.093 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.920 5.751 5.778 1.00 0.00 H new ATOM 459 N ARG A 28 -4.559 6.393 -1.263 1.00 0.00 N ATOM 460 CA ARG A 28 -4.519 6.456 -2.726 1.00 0.00 C ATOM 461 C ARG A 28 -3.088 6.666 -3.233 1.00 0.00 C ATOM 462 O ARG A 28 -2.682 6.072 -4.237 1.00 0.00 O ATOM 463 CB ARG A 28 -5.410 7.612 -3.207 1.00 0.00 C ATOM 464 CG ARG A 28 -6.884 7.307 -2.887 1.00 0.00 C ATOM 465 CD ARG A 28 -7.762 8.506 -3.271 1.00 0.00 C ATOM 466 NE ARG A 28 -7.447 9.653 -2.414 1.00 0.00 N ATOM 467 CZ ARG A 28 -7.941 10.873 -2.645 1.00 0.00 C ATOM 468 NH1 ARG A 28 -8.735 11.090 -3.659 1.00 0.00 N ATOM 469 NH2 ARG A 28 -7.631 11.854 -1.847 1.00 0.00 N ATOM 0 H ARG A 28 -5.176 7.082 -0.833 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.884 5.509 -3.123 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.108 8.541 -2.722 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.284 7.757 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.207 6.420 -3.431 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.997 7.088 -1.825 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.598 8.767 -4.317 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.815 8.244 -3.169 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.830 9.515 -1.614 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.984 10.324 -4.285 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.106 12.026 -3.825 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.015 11.689 -1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.005 12.788 -2.018 1.00 0.00 H new ATOM 483 N ALA A 29 -2.330 7.518 -2.539 1.00 0.00 N ATOM 484 CA ALA A 29 -0.952 7.808 -2.935 1.00 0.00 C ATOM 485 C ALA A 29 -0.070 6.559 -2.864 1.00 0.00 C ATOM 486 O ALA A 29 0.747 6.328 -3.762 1.00 0.00 O ATOM 487 CB ALA A 29 -0.369 8.902 -2.033 1.00 0.00 C ATOM 0 H ALA A 29 -2.645 8.015 -1.706 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.969 8.151 -3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.657 9.113 -2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.968 9.808 -2.126 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.381 8.564 -0.997 1.00 0.00 H new ATOM 493 N PHE A 30 -0.219 5.771 -1.790 1.00 0.00 N ATOM 494 CA PHE A 30 0.597 4.562 -1.614 1.00 0.00 C ATOM 495 C PHE A 30 0.390 3.563 -2.754 1.00 0.00 C ATOM 496 O PHE A 30 1.362 3.126 -3.379 1.00 0.00 O ATOM 497 CB PHE A 30 0.267 3.878 -0.274 1.00 0.00 C ATOM 498 CG PHE A 30 1.134 4.447 0.840 1.00 0.00 C ATOM 499 CD1 PHE A 30 2.532 4.380 0.742 1.00 0.00 C ATOM 500 CD2 PHE A 30 0.543 5.030 1.970 1.00 0.00 C ATOM 501 CE1 PHE A 30 3.335 4.895 1.765 1.00 0.00 C ATOM 502 CE2 PHE A 30 1.350 5.544 2.994 1.00 0.00 C ATOM 503 CZ PHE A 30 2.746 5.476 2.891 1.00 0.00 C ATOM 0 H PHE A 30 -0.887 5.946 -1.040 1.00 0.00 H new ATOM 0 HA PHE A 30 1.640 4.878 -1.620 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.786 4.023 -0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.430 2.803 -0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.990 3.929 -0.126 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.533 5.083 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.411 4.844 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.895 5.993 3.864 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.366 5.872 3.681 1.00 0.00 H new ATOM 513 N ILE A 31 -0.870 3.195 -3.015 1.00 0.00 N ATOM 514 CA ILE A 31 -1.177 2.230 -4.082 1.00 0.00 C ATOM 515 C ILE A 31 -0.661 2.732 -5.438 1.00 0.00 C ATOM 516 O ILE A 31 -0.104 1.958 -6.222 1.00 0.00 O ATOM 517 CB ILE A 31 -2.698 1.955 -4.141 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.154 1.331 -2.799 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.012 0.981 -5.296 1.00 0.00 C ATOM 520 CD1 ILE A 31 -4.671 1.089 -2.799 1.00 0.00 C ATOM 0 H ILE A 31 -1.685 3.544 -2.511 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.667 1.294 -3.854 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.229 2.892 -4.312 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.631 0.389 -2.634 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.887 1.993 -1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.085 0.792 -5.331 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.690 1.420 -6.240 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.483 0.042 -5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.969 0.650 -1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.191 2.037 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.931 0.408 -3.610 1.00 0.00 H new ATOM 532 N ARG A 32 -0.840 4.028 -5.702 1.00 0.00 N ATOM 533 CA ARG A 32 -0.376 4.618 -6.959 1.00 0.00 C ATOM 534 C ARG A 32 1.153 4.536 -7.069 1.00 0.00 C ATOM 535 O ARG A 32 1.695 4.243 -8.142 1.00 0.00 O ATOM 536 CB ARG A 32 -0.827 6.085 -7.041 1.00 0.00 C ATOM 537 CG ARG A 32 -0.473 6.671 -8.419 1.00 0.00 C ATOM 538 CD ARG A 32 -0.870 8.153 -8.480 1.00 0.00 C ATOM 539 NE ARG A 32 -2.323 8.301 -8.346 1.00 0.00 N ATOM 540 CZ ARG A 32 -2.924 9.491 -8.422 1.00 0.00 C ATOM 541 NH1 ARG A 32 -2.231 10.579 -8.622 1.00 0.00 N ATOM 542 NH2 ARG A 32 -4.218 9.568 -8.297 1.00 0.00 N ATOM 0 H ARG A 32 -1.298 4.683 -5.069 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.811 4.057 -7.786 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.902 6.153 -6.874 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.345 6.666 -6.255 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.596 6.565 -8.604 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.989 6.116 -9.202 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.368 8.703 -7.685 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.540 8.586 -9.425 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.892 7.469 -8.190 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.217 10.527 -8.722 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.703 11.481 -8.678 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.767 8.722 -8.142 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.683 10.474 -8.354 1.00 0.00 H new ATOM 556 N SER A 33 1.841 4.812 -5.954 1.00 0.00 N ATOM 557 CA SER A 33 3.306 4.790 -5.936 1.00 0.00 C ATOM 558 C SER A 33 3.862 3.401 -6.262 1.00 0.00 C ATOM 559 O SER A 33 4.700 3.268 -7.160 1.00 0.00 O ATOM 560 CB SER A 33 3.824 5.243 -4.569 1.00 0.00 C ATOM 561 OG SER A 33 3.403 6.581 -4.326 1.00 0.00 O ATOM 0 H SER A 33 1.410 5.051 -5.061 1.00 0.00 H new ATOM 0 HA SER A 33 3.650 5.479 -6.708 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.447 4.583 -3.788 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.912 5.181 -4.541 1.00 0.00 H new ATOM 0 HG SER A 33 2.482 6.578 -3.990 1.00 0.00 H new ATOM 567 N LEU A 34 3.403 2.366 -5.540 1.00 0.00 N ATOM 568 CA LEU A 34 3.895 1.010 -5.801 1.00 0.00 C ATOM 569 C LEU A 34 3.471 0.549 -7.189 1.00 0.00 C ATOM 570 O LEU A 34 4.167 -0.250 -7.812 1.00 0.00 O ATOM 571 CB LEU A 34 3.447 0.006 -4.725 1.00 0.00 C ATOM 572 CG LEU A 34 1.920 -0.175 -4.719 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.491 -1.211 -5.782 1.00 0.00 C ATOM 574 CD2 LEU A 34 1.486 -0.656 -3.325 1.00 0.00 C ATOM 0 H LEU A 34 2.712 2.440 -4.793 1.00 0.00 H new ATOM 0 HA LEU A 34 4.984 1.047 -5.760 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.927 -0.956 -4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.777 0.351 -3.745 1.00 0.00 H new ATOM 0 HG LEU A 34 1.444 0.777 -4.955 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.407 -1.325 -5.762 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.802 -0.869 -6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.961 -2.170 -5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.404 -0.789 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.972 -1.605 -3.100 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.774 0.085 -2.579 1.00 0.00 H new ATOM 586 N TYR A 35 2.344 1.073 -7.692 1.00 0.00 N ATOM 587 CA TYR A 35 1.891 0.710 -9.036 1.00 0.00 C ATOM 588 C TYR A 35 2.975 1.112 -10.038 1.00 0.00 C ATOM 589 O TYR A 35 3.299 0.357 -10.958 1.00 0.00 O ATOM 590 CB TYR A 35 0.569 1.413 -9.371 1.00 0.00 C ATOM 591 CG TYR A 35 0.058 0.921 -10.711 1.00 0.00 C ATOM 592 CD1 TYR A 35 -0.714 -0.249 -10.779 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.352 1.631 -11.883 1.00 0.00 C ATOM 594 CE1 TYR A 35 -1.189 -0.704 -12.016 1.00 0.00 C ATOM 595 CE2 TYR A 35 -0.124 1.174 -13.119 1.00 0.00 C ATOM 596 CZ TYR A 35 -0.894 0.007 -13.184 1.00 0.00 C ATOM 597 OH TYR A 35 -1.364 -0.442 -14.402 1.00 0.00 O ATOM 0 H TYR A 35 1.744 1.734 -7.199 1.00 0.00 H new ATOM 0 HA TYR A 35 1.718 -0.365 -9.086 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.168 1.213 -8.593 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.717 2.493 -9.401 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.942 -0.799 -9.878 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.946 2.531 -11.833 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -1.783 -1.604 -12.068 1.00 0.00 H new ATOM 0 HE2 TYR A 35 0.103 1.722 -14.021 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.070 0.168 -15.111 1.00 0.00 H new ATOM 607 N ASP A 36 3.547 2.301 -9.819 1.00 0.00 N ATOM 608 CA ASP A 36 4.624 2.807 -10.669 1.00 0.00 C ATOM 609 C ASP A 36 5.873 1.928 -10.522 1.00 0.00 C ATOM 610 O ASP A 36 6.587 1.683 -11.497 1.00 0.00 O ATOM 611 CB ASP A 36 4.967 4.251 -10.273 1.00 0.00 C ATOM 612 CG ASP A 36 5.904 4.873 -11.311 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.407 5.367 -12.310 1.00 0.00 O ATOM 614 OD2 ASP A 36 7.105 4.843 -11.092 1.00 0.00 O ATOM 0 H ASP A 36 3.281 2.929 -9.060 1.00 0.00 H new ATOM 0 HA ASP A 36 4.290 2.784 -11.706 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.054 4.842 -10.196 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.440 4.264 -9.291 1.00 0.00 H new ATOM 619 N ASP A 37 6.121 1.469 -9.283 1.00 0.00 N ATOM 620 CA ASP A 37 7.285 0.621 -8.972 1.00 0.00 C ATOM 621 C ASP A 37 6.892 -0.485 -7.964 1.00 0.00 C ATOM 622 O ASP A 37 6.931 -0.248 -6.751 1.00 0.00 O ATOM 623 CB ASP A 37 8.413 1.491 -8.382 1.00 0.00 C ATOM 624 CG ASP A 37 8.933 2.486 -9.419 1.00 0.00 C ATOM 625 OD1 ASP A 37 9.305 2.060 -10.503 1.00 0.00 O ATOM 626 OD2 ASP A 37 8.973 3.658 -9.104 1.00 0.00 O ATOM 0 H ASP A 37 5.528 1.672 -8.478 1.00 0.00 H new ATOM 0 HA ASP A 37 7.633 0.147 -9.890 1.00 0.00 H new ATOM 0 HB2 ASP A 37 8.044 2.029 -7.509 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.229 0.854 -8.042 1.00 0.00 H new ATOM 631 N PRO A 38 6.491 -1.678 -8.421 1.00 0.00 N ATOM 632 CA PRO A 38 6.069 -2.787 -7.494 1.00 0.00 C ATOM 633 C PRO A 38 7.175 -3.192 -6.519 1.00 0.00 C ATOM 634 O PRO A 38 6.910 -3.839 -5.503 1.00 0.00 O ATOM 635 CB PRO A 38 5.702 -3.950 -8.433 1.00 0.00 C ATOM 636 CG PRO A 38 6.346 -3.633 -9.741 1.00 0.00 C ATOM 637 CD PRO A 38 6.398 -2.111 -9.835 1.00 0.00 C ATOM 0 HA PRO A 38 5.240 -2.479 -6.857 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.063 -4.900 -8.039 1.00 0.00 H new ATOM 0 HB3 PRO A 38 4.621 -4.040 -8.541 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.347 -4.060 -9.795 1.00 0.00 H new ATOM 0 HG3 PRO A 38 5.775 -4.054 -10.568 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.257 -1.774 -10.415 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.509 -1.709 -10.320 1.00 0.00 H new ATOM 645 N SER A 39 8.410 -2.813 -6.848 1.00 0.00 N ATOM 646 CA SER A 39 9.568 -3.136 -6.016 1.00 0.00 C ATOM 647 C SER A 39 9.426 -2.578 -4.595 1.00 0.00 C ATOM 648 O SER A 39 9.981 -3.149 -3.651 1.00 0.00 O ATOM 649 CB SER A 39 10.840 -2.573 -6.660 1.00 0.00 C ATOM 650 OG SER A 39 10.956 -3.069 -7.989 1.00 0.00 O ATOM 0 H SER A 39 8.634 -2.280 -7.688 1.00 0.00 H new ATOM 0 HA SER A 39 9.631 -4.222 -5.945 1.00 0.00 H new ATOM 0 HB2 SER A 39 10.805 -1.484 -6.668 1.00 0.00 H new ATOM 0 HB3 SER A 39 11.714 -2.859 -6.075 1.00 0.00 H new ATOM 0 HG SER A 39 11.768 -2.709 -8.403 1.00 0.00 H new ATOM 656 N GLN A 40 8.705 -1.455 -4.448 1.00 0.00 N ATOM 657 CA GLN A 40 8.528 -0.823 -3.133 1.00 0.00 C ATOM 658 C GLN A 40 7.242 -1.296 -2.453 1.00 0.00 C ATOM 659 O GLN A 40 6.975 -0.908 -1.317 1.00 0.00 O ATOM 660 CB GLN A 40 8.473 0.715 -3.271 1.00 0.00 C ATOM 661 CG GLN A 40 9.431 1.219 -4.363 1.00 0.00 C ATOM 662 CD GLN A 40 10.882 0.875 -4.026 1.00 0.00 C ATOM 663 OE1 GLN A 40 11.275 -0.291 -4.054 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.712 1.830 -3.714 1.00 0.00 N ATOM 0 H GLN A 40 8.240 -0.971 -5.216 1.00 0.00 H new ATOM 0 HA GLN A 40 9.383 -1.113 -2.523 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.455 1.024 -3.508 1.00 0.00 H new ATOM 0 HB3 GLN A 40 8.732 1.176 -2.318 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.162 0.774 -5.321 1.00 0.00 H new ATOM 0 HG3 GLN A 40 9.326 2.298 -4.473 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.390 2.798 -3.690 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.683 1.610 -3.494 1.00 0.00 H new ATOM 673 N SER A 41 6.443 -2.119 -3.150 1.00 0.00 N ATOM 674 CA SER A 41 5.166 -2.611 -2.599 1.00 0.00 C ATOM 675 C SER A 41 5.329 -3.124 -1.164 1.00 0.00 C ATOM 676 O SER A 41 4.473 -2.872 -0.308 1.00 0.00 O ATOM 677 CB SER A 41 4.606 -3.728 -3.487 1.00 0.00 C ATOM 678 OG SER A 41 3.276 -4.032 -3.078 1.00 0.00 O ATOM 0 H SER A 41 6.654 -2.457 -4.089 1.00 0.00 H new ATOM 0 HA SER A 41 4.469 -1.773 -2.580 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.615 -3.417 -4.532 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.234 -4.616 -3.413 1.00 0.00 H new ATOM 0 HG SER A 41 2.881 -4.676 -3.702 1.00 0.00 H new ATOM 684 N ALA A 42 6.436 -3.820 -0.907 1.00 0.00 N ATOM 685 CA ALA A 42 6.712 -4.343 0.430 1.00 0.00 C ATOM 686 C ALA A 42 6.987 -3.196 1.404 1.00 0.00 C ATOM 687 O ALA A 42 6.492 -3.195 2.538 1.00 0.00 O ATOM 688 CB ALA A 42 7.923 -5.282 0.382 1.00 0.00 C ATOM 0 H ALA A 42 7.152 -4.034 -1.602 1.00 0.00 H new ATOM 0 HA ALA A 42 5.839 -4.897 0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.124 -5.668 1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 42 7.713 -6.112 -0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.794 -4.734 0.023 1.00 0.00 H new ATOM 694 N ASN A 43 7.780 -2.220 0.947 1.00 0.00 N ATOM 695 CA ASN A 43 8.130 -1.064 1.774 1.00 0.00 C ATOM 696 C ASN A 43 6.903 -0.207 2.069 1.00 0.00 C ATOM 697 O ASN A 43 6.685 0.193 3.211 1.00 0.00 O ATOM 698 CB ASN A 43 9.171 -0.185 1.063 1.00 0.00 C ATOM 699 CG ASN A 43 10.472 -0.943 0.799 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.663 -2.070 1.261 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.394 -0.367 0.083 1.00 0.00 N ATOM 0 H ASN A 43 8.189 -2.209 0.013 1.00 0.00 H new ATOM 0 HA ASN A 43 8.540 -1.449 2.708 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.761 0.172 0.118 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.380 0.694 1.672 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.275 -0.848 -0.096 1.00 0.00 H new ATOM 0 HD22 ASN A 43 11.235 0.565 -0.299 1.00 0.00 H new ATOM 708 N LEU A 44 6.119 0.089 1.025 1.00 0.00 N ATOM 709 CA LEU A 44 4.931 0.926 1.178 1.00 0.00 C ATOM 710 C LEU A 44 3.949 0.308 2.165 1.00 0.00 C ATOM 711 O LEU A 44 3.347 1.020 2.964 1.00 0.00 O ATOM 712 CB LEU A 44 4.229 1.122 -0.168 1.00 0.00 C ATOM 713 CG LEU A 44 5.160 1.754 -1.248 1.00 0.00 C ATOM 714 CD1 LEU A 44 4.309 2.489 -2.292 1.00 0.00 C ATOM 715 CD2 LEU A 44 6.164 2.750 -0.636 1.00 0.00 C ATOM 0 H LEU A 44 6.287 -0.238 0.073 1.00 0.00 H new ATOM 0 HA LEU A 44 5.261 1.892 1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.865 0.159 -0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.357 1.760 -0.028 1.00 0.00 H new ATOM 0 HG LEU A 44 5.723 0.943 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.960 2.931 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.628 1.784 -2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.734 3.276 -1.804 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.791 3.165 -1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.622 3.556 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.790 2.234 0.092 1.00 0.00 H new ATOM 727 N LEU A 45 3.801 -1.020 2.112 1.00 0.00 N ATOM 728 CA LEU A 45 2.897 -1.725 3.028 1.00 0.00 C ATOM 729 C LEU A 45 3.365 -1.518 4.472 1.00 0.00 C ATOM 730 O LEU A 45 2.567 -1.181 5.354 1.00 0.00 O ATOM 731 CB LEU A 45 2.870 -3.219 2.662 1.00 0.00 C ATOM 732 CG LEU A 45 2.176 -4.061 3.759 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.715 -3.618 3.934 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.213 -5.544 3.364 1.00 0.00 C ATOM 0 H LEU A 45 4.290 -1.624 1.451 1.00 0.00 H new ATOM 0 HA LEU A 45 1.886 -1.327 2.938 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.348 -3.353 1.715 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.889 -3.577 2.517 1.00 0.00 H new ATOM 0 HG LEU A 45 2.704 -3.913 4.701 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.242 -4.221 4.709 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.685 -2.567 4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.179 -3.751 2.994 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.724 -6.138 4.136 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.692 -5.681 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.249 -5.867 3.259 1.00 0.00 H new ATOM 746 N ALA A 46 4.671 -1.693 4.688 1.00 0.00 N ATOM 747 CA ALA A 46 5.257 -1.494 6.014 1.00 0.00 C ATOM 748 C ALA A 46 5.088 -0.032 6.433 1.00 0.00 C ATOM 749 O ALA A 46 4.745 0.265 7.581 1.00 0.00 O ATOM 750 CB ALA A 46 6.746 -1.855 5.989 1.00 0.00 C ATOM 0 H ALA A 46 5.338 -1.970 3.967 1.00 0.00 H new ATOM 0 HA ALA A 46 4.748 -2.139 6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.174 -1.704 6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.862 -2.899 5.699 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.263 -1.219 5.270 1.00 0.00 H new ATOM 756 N GLU A 47 5.323 0.868 5.473 1.00 0.00 N ATOM 757 CA GLU A 47 5.195 2.307 5.702 1.00 0.00 C ATOM 758 C GLU A 47 3.750 2.684 6.026 1.00 0.00 C ATOM 759 O GLU A 47 3.502 3.561 6.855 1.00 0.00 O ATOM 760 CB GLU A 47 5.640 3.067 4.447 1.00 0.00 C ATOM 761 CG GLU A 47 7.176 3.057 4.326 1.00 0.00 C ATOM 762 CD GLU A 47 7.817 3.876 5.455 1.00 0.00 C ATOM 763 OE1 GLU A 47 7.541 5.065 5.535 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.586 3.307 6.215 1.00 0.00 O ATOM 0 H GLU A 47 5.605 0.621 4.524 1.00 0.00 H new ATOM 0 HA GLU A 47 5.826 2.575 6.550 1.00 0.00 H new ATOM 0 HB2 GLU A 47 5.197 2.611 3.562 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.279 4.095 4.490 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.541 2.031 4.362 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.472 3.467 3.360 1.00 0.00 H new ATOM 771 N ALA A 48 2.805 2.022 5.361 1.00 0.00 N ATOM 772 CA ALA A 48 1.389 2.292 5.580 1.00 0.00 C ATOM 773 C ALA A 48 1.003 1.884 6.993 1.00 0.00 C ATOM 774 O ALA A 48 0.320 2.629 7.700 1.00 0.00 O ATOM 775 CB ALA A 48 0.542 1.518 4.565 1.00 0.00 C ATOM 0 H ALA A 48 2.995 1.297 4.669 1.00 0.00 H new ATOM 0 HA ALA A 48 1.206 3.359 5.450 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.514 1.727 4.738 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.813 1.826 3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.724 0.449 4.679 1.00 0.00 H new ATOM 781 N LYS A 49 1.458 0.698 7.399 1.00 0.00 N ATOM 782 CA LYS A 49 1.168 0.199 8.739 1.00 0.00 C ATOM 783 C LYS A 49 1.803 1.123 9.782 1.00 0.00 C ATOM 784 O LYS A 49 1.253 1.322 10.868 1.00 0.00 O ATOM 785 CB LYS A 49 1.702 -1.227 8.906 1.00 0.00 C ATOM 786 CG LYS A 49 0.850 -1.972 9.946 1.00 0.00 C ATOM 787 CD LYS A 49 1.510 -3.308 10.302 1.00 0.00 C ATOM 788 CE LYS A 49 0.437 -4.339 10.675 1.00 0.00 C ATOM 789 NZ LYS A 49 1.084 -5.519 11.316 1.00 0.00 N ATOM 0 H LYS A 49 2.023 0.072 6.824 1.00 0.00 H new ATOM 0 HA LYS A 49 0.088 0.183 8.883 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.672 -1.752 7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.744 -1.202 9.224 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.739 -1.361 10.842 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.151 -2.145 9.552 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.096 -3.670 9.457 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.200 -3.172 11.134 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.289 -3.894 11.356 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -0.110 -4.649 9.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 0.357 -6.218 11.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.760 -5.947 10.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.586 -5.216 12.175 1.00 0.00 H new ATOM 803 N LYS A 50 2.966 1.691 9.433 1.00 0.00 N ATOM 804 CA LYS A 50 3.674 2.607 10.324 1.00 0.00 C ATOM 805 C LYS A 50 2.801 3.829 10.610 1.00 0.00 C ATOM 806 O LYS A 50 2.616 4.218 11.767 1.00 0.00 O ATOM 807 CB LYS A 50 4.981 3.047 9.655 1.00 0.00 C ATOM 808 CG LYS A 50 5.858 3.814 10.657 1.00 0.00 C ATOM 809 CD LYS A 50 7.233 4.095 10.027 1.00 0.00 C ATOM 810 CE LYS A 50 7.137 5.264 9.035 1.00 0.00 C ATOM 811 NZ LYS A 50 8.386 5.331 8.225 1.00 0.00 N ATOM 0 H LYS A 50 3.432 1.529 8.540 1.00 0.00 H new ATOM 0 HA LYS A 50 3.896 2.104 11.265 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.519 2.175 9.283 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.763 3.679 8.794 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.376 4.751 10.936 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.977 3.233 11.571 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.957 4.330 10.807 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.595 3.203 9.515 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.274 5.131 8.382 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.989 6.200 9.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.148 5.556 7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.009 6.070 8.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.874 4.413 8.263 1.00 0.00 H new ATOM 825 N LEU A 51 2.248 4.405 9.538 1.00 0.00 N ATOM 826 CA LEU A 51 1.366 5.565 9.657 1.00 0.00 C ATOM 827 C LEU A 51 0.080 5.170 10.383 1.00 0.00 C ATOM 828 O LEU A 51 -0.457 5.950 11.169 1.00 0.00 O ATOM 829 CB LEU A 51 1.052 6.125 8.260 1.00 0.00 C ATOM 830 CG LEU A 51 2.288 6.862 7.704 1.00 0.00 C ATOM 831 CD1 LEU A 51 2.171 6.992 6.181 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.387 8.264 8.329 1.00 0.00 C ATOM 0 H LEU A 51 2.397 4.086 8.581 1.00 0.00 H new ATOM 0 HA LEU A 51 1.865 6.341 10.238 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.768 5.315 7.589 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.204 6.807 8.314 1.00 0.00 H new ATOM 0 HG LEU A 51 3.183 6.291 7.953 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.046 7.513 5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.112 5.999 5.735 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.272 7.556 5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 51 3.262 8.778 7.932 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.490 8.834 8.087 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.479 8.174 9.411 1.00 0.00 H new ATOM 844 N ASN A 52 -0.392 3.942 10.128 1.00 0.00 N ATOM 845 CA ASN A 52 -1.602 3.425 10.780 1.00 0.00 C ATOM 846 C ASN A 52 -1.403 3.397 12.294 1.00 0.00 C ATOM 847 O ASN A 52 -2.251 3.873 13.056 1.00 0.00 O ATOM 848 CB ASN A 52 -1.893 2.001 10.271 1.00 0.00 C ATOM 849 CG ASN A 52 -3.017 1.340 11.076 1.00 0.00 C ATOM 850 OD1 ASN A 52 -4.255 1.657 10.841 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.753 0.510 11.945 1.00 0.00 N flip ATOM 0 H ASN A 52 0.045 3.290 9.476 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.444 4.075 10.542 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.171 2.039 9.218 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.989 1.396 10.340 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.782 0.259 12.132 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.505 0.073 12.478 1.00 0.00 H new ATOM 858 N ASP A 53 -0.268 2.837 12.709 1.00 0.00 N ATOM 859 CA ASP A 53 0.069 2.738 14.126 1.00 0.00 C ATOM 860 C ASP A 53 0.269 4.123 14.735 1.00 0.00 C ATOM 861 O ASP A 53 -0.075 4.351 15.899 1.00 0.00 O ATOM 862 CB ASP A 53 1.347 1.902 14.291 1.00 0.00 C ATOM 863 CG ASP A 53 1.667 1.681 15.775 1.00 0.00 C ATOM 864 OD1 ASP A 53 1.102 0.766 16.354 1.00 0.00 O ATOM 865 OD2 ASP A 53 2.469 2.432 16.308 1.00 0.00 O ATOM 0 H ASP A 53 0.434 2.445 12.082 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.755 2.253 14.649 1.00 0.00 H new ATOM 0 HB2 ASP A 53 1.224 0.940 13.794 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.182 2.407 13.806 1.00 0.00 H new ATOM 870 N ALA A 54 0.856 5.032 13.951 1.00 0.00 N ATOM 871 CA ALA A 54 1.132 6.381 14.433 1.00 0.00 C ATOM 872 C ALA A 54 -0.145 7.228 14.549 1.00 0.00 C ATOM 873 O ALA A 54 -0.395 7.838 15.593 1.00 0.00 O ATOM 874 CB ALA A 54 2.123 7.072 13.491 1.00 0.00 C ATOM 0 H ALA A 54 1.146 4.857 12.989 1.00 0.00 H new ATOM 0 HA ALA A 54 1.560 6.292 15.431 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.327 8.079 13.853 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.052 6.503 13.459 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.696 7.126 12.490 1.00 0.00 H new ATOM 880 N GLN A 55 -0.938 7.273 13.470 1.00 0.00 N ATOM 881 CA GLN A 55 -2.179 8.061 13.450 1.00 0.00 C ATOM 882 C GLN A 55 -3.215 7.503 14.434 1.00 0.00 C ATOM 883 O GLN A 55 -4.074 8.245 14.916 1.00 0.00 O ATOM 884 CB GLN A 55 -2.776 8.108 12.029 1.00 0.00 C ATOM 885 CG GLN A 55 -1.819 8.835 11.076 1.00 0.00 C ATOM 886 CD GLN A 55 -2.229 8.547 9.637 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.216 7.313 9.211 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -2.574 9.460 8.887 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.744 6.775 12.602 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.924 9.074 13.761 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.959 7.095 11.670 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.739 8.618 12.048 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -1.844 9.908 11.266 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.795 8.504 11.248 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.582 10.422 9.225 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.852 9.254 7.927 1.00 0.00 H new ATOM 897 N ALA A 56 -3.135 6.194 14.710 1.00 0.00 N ATOM 898 CA ALA A 56 -4.078 5.534 15.627 1.00 0.00 C ATOM 899 C ALA A 56 -4.112 6.233 16.999 1.00 0.00 C ATOM 900 O ALA A 56 -3.088 6.739 17.464 1.00 0.00 O ATOM 901 CB ALA A 56 -3.678 4.067 15.817 1.00 0.00 C ATOM 0 H ALA A 56 -2.430 5.572 14.314 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.072 5.596 15.184 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.380 3.584 16.497 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.696 3.557 14.854 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.673 4.015 16.236 1.00 0.00 H new ATOM 907 N PRO A 57 -5.267 6.264 17.650 1.00 0.00 N ATOM 908 CA PRO A 57 -5.427 6.911 18.991 1.00 0.00 C ATOM 909 C PRO A 57 -4.828 6.066 20.120 1.00 0.00 C ATOM 910 O PRO A 57 -4.741 4.840 20.010 1.00 0.00 O ATOM 911 CB PRO A 57 -6.946 7.042 19.148 1.00 0.00 C ATOM 912 CG PRO A 57 -7.517 5.927 18.338 1.00 0.00 C ATOM 913 CD PRO A 57 -6.545 5.684 17.181 1.00 0.00 C ATOM 0 HA PRO A 57 -4.903 7.865 19.051 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.243 6.962 20.194 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.298 8.010 18.790 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.631 5.028 18.943 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.507 6.188 17.964 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -6.443 4.621 16.963 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.888 6.165 16.265 1.00 0.00 H new ATOM 921 N LYS A 58 -4.425 6.742 21.202 1.00 0.00 N ATOM 922 CA LYS A 58 -3.834 6.072 22.368 1.00 0.00 C ATOM 923 C LYS A 58 -4.849 6.002 23.517 1.00 0.00 C ATOM 924 O LYS A 58 -5.087 4.910 24.009 1.00 0.00 O ATOM 925 CB LYS A 58 -2.582 6.835 22.831 1.00 0.00 C ATOM 926 CG LYS A 58 -1.493 6.754 21.750 1.00 0.00 C ATOM 927 CD LYS A 58 -0.213 7.443 22.245 1.00 0.00 C ATOM 928 CE LYS A 58 0.848 7.433 21.136 1.00 0.00 C ATOM 929 NZ LYS A 58 1.925 8.408 21.472 1.00 0.00 N ATOM 930 OXT LYS A 58 -5.371 7.042 23.888 1.00 0.00 O ATOM 0 H LYS A 58 -4.497 7.755 21.295 1.00 0.00 H new ATOM 0 HA LYS A 58 -3.555 5.058 22.082 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -2.833 7.877 23.030 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.212 6.412 23.765 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.285 5.712 21.508 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.842 7.230 20.834 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.433 8.469 22.541 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.167 6.931 23.129 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.268 6.433 21.029 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.393 7.692 20.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.645 8.402 20.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.517 9.361 21.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.365 8.141 22.376 1.00 0.00 H new TER 944 LYS A 58