USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 564 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 73 HIS : no HE2:sc= -1.33 K(o=-1.2,f=-2.1) USER MOD Set 1.2: A 99 SER OG : rot -45:sc= 0.113 USER MOD Set 2.1: A 69 TYR OH : rot 24:sc= -0.254 USER MOD Set 2.2: A 96 GLN : amide:sc= -0.203 K(o=-0.46,f=-1.7) USER MOD Set 3.1: A 95 CYS SG : rot -127:sc= -1.15 USER MOD Set 3.2: A 98 CYS SG : rot 180:sc= 0.0229 USER MOD Set 3.3: A 102 HIS : no HD1:sc= -2.06 X(o=-3.2,f=-3.4!) USER MOD Set 3.4: A 114 CYS SG : rot 180:sc= 0 USER MOD Set 4.1: A 54 CYS SG : rot 150:sc= -0.687 USER MOD Set 4.2: A 59 CYS SG : rot 172:sc= -0.0702 USER MOD Set 4.3: A 76 CYS SG : rot 180:sc= -0.911 USER MOD Set 4.4: A 79 HIS : no HD1:sc= -4.34! C(o=-6!,f=-6!) USER MOD Single : A 55 GLN : amide:sc=-0.000558 X(o=-0.00056,f=-0.0069) USER MOD Single : A 60 THR OG1 : rot -62:sc= 1.22 USER MOD Single : A 63 MET CE :methyl 166:sc= -2.63 (180deg=-2.92!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.0057) USER MOD Single : A 74 LYS NZ :NH3+ -168:sc= -0.03 (180deg=-0.199) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 92 GLN : amide:sc= -0.508 K(o=-0.51,f=-4.6!) USER MOD Single : A 97 GLN : amide:sc= -0.641 K(o=-0.64,f=-0.07) USER MOD Single : A 105 GLN : amide:sc= -0.839 K(o=-0.84,f=-0.16) USER MOD Single : A 111 LYS NZ :NH3+ -128:sc=-0.000155 (180deg=-1.65!) USER MOD Single : A 113 SER OG : rot 180:sc= -0.233 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 51 -8.810 24.728 1.984 1.00 0.00 N ATOM 2 CA LEU A 51 -8.656 24.647 0.508 1.00 0.00 C ATOM 3 C LEU A 51 -8.863 23.220 0.009 1.00 0.00 C ATOM 4 O LEU A 51 -8.419 22.260 0.639 1.00 0.00 O ATOM 5 CB LEU A 51 -7.255 25.139 0.136 1.00 0.00 C ATOM 6 CG LEU A 51 -7.155 26.630 -0.184 1.00 0.00 C ATOM 7 CD1 LEU A 51 -7.939 26.958 -1.447 1.00 0.00 C ATOM 8 CD2 LEU A 51 -7.656 27.461 0.987 1.00 0.00 C ATOM 0 HA LEU A 51 -9.412 25.273 0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.577 24.914 0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.906 24.574 -0.728 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.107 26.876 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.857 28.024 -1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.535 26.389 -2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -8.987 26.697 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.577 28.520 0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.697 27.212 1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -7.053 27.247 1.869 1.00 0.00 H new ATOM 20 N ARG A 52 -9.540 23.088 -1.127 1.00 0.00 N ATOM 21 CA ARG A 52 -9.806 21.778 -1.711 1.00 0.00 C ATOM 22 C ARG A 52 -8.541 21.197 -2.336 1.00 0.00 C ATOM 23 O ARG A 52 -8.242 21.449 -3.503 1.00 0.00 O ATOM 24 CB ARG A 52 -10.911 21.882 -2.765 1.00 0.00 C ATOM 25 CG ARG A 52 -12.292 21.537 -2.234 1.00 0.00 C ATOM 26 CD ARG A 52 -12.970 22.750 -1.615 1.00 0.00 C ATOM 27 NE ARG A 52 -14.408 22.763 -1.869 1.00 0.00 N ATOM 28 CZ ARG A 52 -15.277 23.497 -1.178 1.00 0.00 C ATOM 29 NH1 ARG A 52 -14.857 24.278 -0.190 1.00 0.00 N ATOM 30 NH2 ARG A 52 -16.568 23.448 -1.474 1.00 0.00 N ATOM 0 H ARG A 52 -9.914 23.872 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 52 -10.136 21.110 -0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -10.927 22.896 -3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -10.673 21.217 -3.595 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -12.908 21.149 -3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -12.209 20.745 -1.489 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -12.792 22.755 -0.540 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -12.523 23.659 -2.017 1.00 0.00 H new ATOM 0 HE ARG A 52 -14.768 22.175 -2.621 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -13.865 24.317 0.042 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -15.527 24.839 0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -16.895 22.848 -2.231 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -17.234 24.010 -0.945 1.00 0.00 H new ATOM 44 N LEU A 53 -7.804 20.419 -1.551 1.00 0.00 N ATOM 45 CA LEU A 53 -6.570 19.802 -2.028 1.00 0.00 C ATOM 46 C LEU A 53 -6.675 18.279 -2.005 1.00 0.00 C ATOM 47 O LEU A 53 -6.159 17.600 -2.893 1.00 0.00 O ATOM 48 CB LEU A 53 -5.386 20.257 -1.173 1.00 0.00 C ATOM 49 CG LEU A 53 -5.025 21.738 -1.301 1.00 0.00 C ATOM 50 CD1 LEU A 53 -3.791 22.060 -0.475 1.00 0.00 C ATOM 51 CD2 LEU A 53 -4.802 22.106 -2.761 1.00 0.00 C ATOM 0 H LEU A 53 -8.038 20.200 -0.583 1.00 0.00 H new ATOM 0 HA LEU A 53 -6.410 20.119 -3.058 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.609 20.042 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.513 19.662 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.857 22.330 -0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.550 23.118 -0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -3.985 21.833 0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.951 21.460 -0.826 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.546 23.163 -2.835 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -3.988 21.506 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.713 21.913 -3.328 1.00 0.00 H new ATOM 63 N CYS A 54 -7.343 17.750 -0.986 1.00 0.00 N ATOM 64 CA CYS A 54 -7.514 16.307 -0.848 1.00 0.00 C ATOM 65 C CYS A 54 -8.185 15.717 -2.085 1.00 0.00 C ATOM 66 O CYS A 54 -9.076 16.329 -2.672 1.00 0.00 O ATOM 67 CB CYS A 54 -8.342 15.987 0.397 1.00 0.00 C ATOM 68 SG CYS A 54 -8.136 14.298 1.010 1.00 0.00 S ATOM 0 H CYS A 54 -7.775 18.298 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 54 -6.526 15.858 -0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -8.071 16.685 1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -9.395 16.154 0.172 1.00 0.00 H new ATOM 0 HG CYS A 54 -8.306 14.280 2.299 1.00 0.00 H new ATOM 73 N GLN A 55 -7.751 14.521 -2.475 1.00 0.00 N ATOM 74 CA GLN A 55 -8.310 13.850 -3.642 1.00 0.00 C ATOM 75 C GLN A 55 -9.662 13.223 -3.311 1.00 0.00 C ATOM 76 O GLN A 55 -10.556 13.177 -4.154 1.00 0.00 O ATOM 77 CB GLN A 55 -7.346 12.776 -4.151 1.00 0.00 C ATOM 78 CG GLN A 55 -7.011 11.717 -3.113 1.00 0.00 C ATOM 79 CD GLN A 55 -6.175 10.588 -3.683 1.00 0.00 C ATOM 80 OE1 GLN A 55 -6.577 9.923 -4.638 1.00 0.00 O ATOM 81 NE2 GLN A 55 -5.003 10.366 -3.098 1.00 0.00 N ATOM 0 H GLN A 55 -7.015 13.999 -2.000 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.456 14.595 -4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.783 12.291 -5.024 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.424 13.254 -4.481 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -6.473 12.181 -2.286 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -7.935 11.309 -2.704 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.710 10.942 -2.309 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.397 9.620 -3.438 1.00 0.00 H new ATOM 90 N VAL A 56 -9.801 12.742 -2.080 1.00 0.00 N ATOM 91 CA VAL A 56 -11.044 12.120 -1.639 1.00 0.00 C ATOM 92 C VAL A 56 -12.209 13.098 -1.729 1.00 0.00 C ATOM 93 O VAL A 56 -12.054 14.290 -1.456 1.00 0.00 O ATOM 94 CB VAL A 56 -10.936 11.603 -0.191 1.00 0.00 C ATOM 95 CG1 VAL A 56 -12.116 10.701 0.144 1.00 0.00 C ATOM 96 CG2 VAL A 56 -9.616 10.875 0.025 1.00 0.00 C ATOM 0 H VAL A 56 -9.069 12.771 -1.371 1.00 0.00 H new ATOM 0 HA VAL A 56 -11.226 11.276 -2.304 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.961 12.460 0.482 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.022 10.346 1.170 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.044 11.262 0.037 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.127 9.849 -0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.561 10.519 1.054 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.552 10.027 -0.657 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.788 11.558 -0.167 1.00 0.00 H new ATOM 106 N ASP A 57 -13.375 12.591 -2.112 1.00 0.00 N ATOM 107 CA ASP A 57 -14.566 13.421 -2.237 1.00 0.00 C ATOM 108 C ASP A 57 -15.305 13.521 -0.906 1.00 0.00 C ATOM 109 O ASP A 57 -15.139 12.675 -0.026 1.00 0.00 O ATOM 110 CB ASP A 57 -15.498 12.854 -3.309 1.00 0.00 C ATOM 111 CG ASP A 57 -15.219 13.432 -4.682 1.00 0.00 C ATOM 112 OD1 ASP A 57 -14.097 13.935 -4.898 1.00 0.00 O ATOM 113 OD2 ASP A 57 -16.123 13.382 -5.543 1.00 0.00 O ATOM 0 H ASP A 57 -13.521 11.608 -2.341 1.00 0.00 H new ATOM 0 HA ASP A 57 -14.250 14.422 -2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -15.389 11.770 -3.345 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -16.532 13.061 -3.034 1.00 0.00 H new ATOM 118 N ARG A 58 -16.121 14.559 -0.767 1.00 0.00 N ATOM 119 CA ARG A 58 -16.891 14.775 0.455 1.00 0.00 C ATOM 120 C ARG A 58 -15.977 15.051 1.645 1.00 0.00 C ATOM 121 O ARG A 58 -16.370 14.862 2.798 1.00 0.00 O ATOM 122 CB ARG A 58 -17.777 13.560 0.747 1.00 0.00 C ATOM 123 CG ARG A 58 -19.230 13.754 0.343 1.00 0.00 C ATOM 124 CD ARG A 58 -19.481 13.279 -1.079 1.00 0.00 C ATOM 125 NE ARG A 58 -20.443 14.128 -1.778 1.00 0.00 N ATOM 126 CZ ARG A 58 -20.140 15.311 -2.308 1.00 0.00 C ATOM 127 NH1 ARG A 58 -18.904 15.786 -2.223 1.00 0.00 N ATOM 128 NH2 ARG A 58 -21.075 16.018 -2.928 1.00 0.00 N ATOM 0 H ARG A 58 -16.268 15.267 -1.487 1.00 0.00 H new ATOM 0 HA ARG A 58 -17.522 15.650 0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -17.375 12.693 0.222 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -17.732 13.336 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -19.876 13.207 1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -19.495 14.808 0.428 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -18.540 13.268 -1.629 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -19.850 12.254 -1.059 1.00 0.00 H new ATOM 0 HE ARG A 58 -21.403 13.795 -1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -18.181 15.244 -1.750 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -18.677 16.693 -2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -22.026 15.655 -2.999 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -20.843 16.924 -3.334 1.00 0.00 H new ATOM 142 N CYS A 59 -14.757 15.502 1.366 1.00 0.00 N ATOM 143 CA CYS A 59 -13.797 15.804 2.422 1.00 0.00 C ATOM 144 C CYS A 59 -13.924 17.257 2.871 1.00 0.00 C ATOM 145 O CYS A 59 -13.594 18.178 2.121 1.00 0.00 O ATOM 146 CB CYS A 59 -12.370 15.529 1.945 1.00 0.00 C ATOM 147 SG CYS A 59 -11.100 15.858 3.190 1.00 0.00 S ATOM 0 H CYS A 59 -14.411 15.666 0.421 1.00 0.00 H new ATOM 0 HA CYS A 59 -14.016 15.157 3.271 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -12.297 14.487 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -12.168 16.140 1.065 1.00 0.00 H new ATOM 0 HG CYS A 59 -9.948 15.439 2.756 1.00 0.00 H new ATOM 152 N THR A 60 -14.403 17.456 4.093 1.00 0.00 N ATOM 153 CA THR A 60 -14.572 18.796 4.639 1.00 0.00 C ATOM 154 C THR A 60 -13.468 19.126 5.637 1.00 0.00 C ATOM 155 O THR A 60 -13.681 19.877 6.589 1.00 0.00 O ATOM 156 CB THR A 60 -15.938 18.953 5.335 1.00 0.00 C ATOM 157 OG1 THR A 60 -16.054 20.264 5.898 1.00 0.00 O ATOM 158 CG2 THR A 60 -16.113 17.909 6.425 1.00 0.00 C ATOM 0 H THR A 60 -14.681 16.705 4.725 1.00 0.00 H new ATOM 0 HA THR A 60 -14.519 19.487 3.798 1.00 0.00 H new ATOM 0 HB THR A 60 -16.719 18.809 4.589 1.00 0.00 H new ATOM 0 HG1 THR A 60 -15.360 20.390 6.579 1.00 0.00 H new ATOM 0 HG21 THR A 60 -17.084 18.040 6.902 1.00 0.00 H new ATOM 0 HG22 THR A 60 -16.055 16.913 5.987 1.00 0.00 H new ATOM 0 HG23 THR A 60 -15.325 18.024 7.169 1.00 0.00 H new ATOM 166 N ALA A 61 -12.288 18.560 5.413 1.00 0.00 N ATOM 167 CA ALA A 61 -11.149 18.793 6.293 1.00 0.00 C ATOM 168 C ALA A 61 -10.337 19.998 5.832 1.00 0.00 C ATOM 169 O ALA A 61 -10.011 20.127 4.652 1.00 0.00 O ATOM 170 CB ALA A 61 -10.269 17.555 6.355 1.00 0.00 C ATOM 0 H ALA A 61 -12.095 17.936 4.629 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.530 19.005 7.292 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.423 17.743 7.015 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.849 16.715 6.738 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -9.904 17.318 5.356 1.00 0.00 H new ATOM 176 N ASP A 62 -10.011 20.881 6.772 1.00 0.00 N ATOM 177 CA ASP A 62 -9.235 22.077 6.462 1.00 0.00 C ATOM 178 C ASP A 62 -7.784 21.720 6.158 1.00 0.00 C ATOM 179 O ASP A 62 -7.029 21.336 7.053 1.00 0.00 O ATOM 180 CB ASP A 62 -9.297 23.066 7.627 1.00 0.00 C ATOM 181 CG ASP A 62 -9.318 24.508 7.159 1.00 0.00 C ATOM 182 OD1 ASP A 62 -10.399 24.984 6.750 1.00 0.00 O ATOM 183 OD2 ASP A 62 -8.254 25.162 7.201 1.00 0.00 O ATOM 0 H ASP A 62 -10.272 20.791 7.754 1.00 0.00 H new ATOM 0 HA ASP A 62 -9.668 22.542 5.577 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -10.188 22.867 8.222 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -8.437 22.911 8.278 1.00 0.00 H new ATOM 188 N MET A 63 -7.399 21.850 4.894 1.00 0.00 N ATOM 189 CA MET A 63 -6.038 21.544 4.473 1.00 0.00 C ATOM 190 C MET A 63 -5.224 22.820 4.289 1.00 0.00 C ATOM 191 O MET A 63 -4.327 22.881 3.448 1.00 0.00 O ATOM 192 CB MET A 63 -6.052 20.737 3.172 1.00 0.00 C ATOM 193 CG MET A 63 -6.032 19.233 3.389 1.00 0.00 C ATOM 194 SD MET A 63 -5.541 18.328 1.909 1.00 0.00 S ATOM 195 CE MET A 63 -3.904 18.995 1.629 1.00 0.00 C ATOM 0 H MET A 63 -8.012 22.166 4.142 1.00 0.00 H new ATOM 0 HA MET A 63 -5.568 20.947 5.255 1.00 0.00 H new ATOM 0 HB2 MET A 63 -6.941 21.001 2.600 1.00 0.00 H new ATOM 0 HB3 MET A 63 -5.189 21.020 2.569 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.345 18.995 4.201 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.022 18.901 3.702 1.00 0.00 H new ATOM 0 HE1 MET A 63 -3.374 18.369 0.911 1.00 0.00 H new ATOM 0 HE2 MET A 63 -3.986 20.008 1.236 1.00 0.00 H new ATOM 0 HE3 MET A 63 -3.353 19.014 2.569 1.00 0.00 H new ATOM 205 N LYS A 64 -5.544 23.839 5.079 1.00 0.00 N ATOM 206 CA LYS A 64 -4.843 25.115 5.003 1.00 0.00 C ATOM 207 C LYS A 64 -3.574 25.090 5.849 1.00 0.00 C ATOM 208 O LYS A 64 -2.586 25.748 5.524 1.00 0.00 O ATOM 209 CB LYS A 64 -5.756 26.251 5.469 1.00 0.00 C ATOM 210 CG LYS A 64 -5.331 27.620 4.965 1.00 0.00 C ATOM 211 CD LYS A 64 -6.532 28.517 4.707 1.00 0.00 C ATOM 212 CE LYS A 64 -6.262 29.950 5.138 1.00 0.00 C ATOM 213 NZ LYS A 64 -6.283 30.890 3.984 1.00 0.00 N ATOM 0 H LYS A 64 -6.285 23.806 5.780 1.00 0.00 H new ATOM 0 HA LYS A 64 -4.563 25.285 3.963 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.773 26.049 5.133 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -5.777 26.265 6.559 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.675 28.091 5.697 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.755 27.508 4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -6.781 28.496 3.646 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.398 28.131 5.246 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -7.010 30.256 5.869 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -5.292 30.004 5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -6.095 31.856 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -5.552 30.613 3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -7.217 30.858 3.527 1.00 0.00 H new ATOM 227 N GLU A 65 -3.609 24.325 6.936 1.00 0.00 N ATOM 228 CA GLU A 65 -2.461 24.214 7.828 1.00 0.00 C ATOM 229 C GLU A 65 -1.953 22.775 7.883 1.00 0.00 C ATOM 230 O GLU A 65 -1.753 22.215 8.961 1.00 0.00 O ATOM 231 CB GLU A 65 -2.834 24.691 9.233 1.00 0.00 C ATOM 232 CG GLU A 65 -2.754 26.199 9.403 1.00 0.00 C ATOM 233 CD GLU A 65 -2.896 26.632 10.849 1.00 0.00 C ATOM 234 OE1 GLU A 65 -2.569 25.825 11.745 1.00 0.00 O ATOM 235 OE2 GLU A 65 -3.335 27.776 11.086 1.00 0.00 O ATOM 0 H GLU A 65 -4.419 23.774 7.220 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.664 24.847 7.437 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -3.847 24.361 9.463 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -2.172 24.216 9.957 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.800 26.555 9.013 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.537 26.670 8.808 1.00 0.00 H new ATOM 242 N ALA A 66 -1.743 22.183 6.712 1.00 0.00 N ATOM 243 CA ALA A 66 -1.255 20.811 6.625 1.00 0.00 C ATOM 244 C ALA A 66 0.237 20.778 6.312 1.00 0.00 C ATOM 245 O ALA A 66 0.766 21.684 5.670 1.00 0.00 O ATOM 246 CB ALA A 66 -2.037 20.040 5.571 1.00 0.00 C ATOM 0 H ALA A 66 -1.903 22.632 5.810 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.405 20.334 7.594 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.663 19.018 5.516 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -3.093 20.026 5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.915 20.523 4.602 1.00 0.00 H new ATOM 252 N LYS A 67 0.909 19.728 6.772 1.00 0.00 N ATOM 253 CA LYS A 67 2.340 19.575 6.542 1.00 0.00 C ATOM 254 C LYS A 67 2.635 19.334 5.064 1.00 0.00 C ATOM 255 O LYS A 67 1.725 19.101 4.269 1.00 0.00 O ATOM 256 CB LYS A 67 2.893 18.421 7.379 1.00 0.00 C ATOM 257 CG LYS A 67 4.347 18.606 7.784 1.00 0.00 C ATOM 258 CD LYS A 67 4.585 18.176 9.222 1.00 0.00 C ATOM 259 CE LYS A 67 4.502 19.355 10.180 1.00 0.00 C ATOM 260 NZ LYS A 67 3.684 19.038 11.382 1.00 0.00 N ATOM 0 H LYS A 67 0.485 18.970 7.307 1.00 0.00 H new ATOM 0 HA LYS A 67 2.830 20.501 6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.285 18.311 8.277 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.797 17.494 6.813 1.00 0.00 H new ATOM 0 HG2 LYS A 67 4.987 18.026 7.119 1.00 0.00 H new ATOM 0 HG3 LYS A 67 4.628 19.652 7.665 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.848 17.424 9.504 1.00 0.00 H new ATOM 0 HD3 LYS A 67 5.566 17.708 9.305 1.00 0.00 H new ATOM 0 HE2 LYS A 67 5.507 19.642 10.490 1.00 0.00 H new ATOM 0 HE3 LYS A 67 4.071 20.213 9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 3.653 19.867 12.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 2.718 18.789 11.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.109 18.236 11.890 1.00 0.00 H new ATOM 274 N LEU A 68 3.914 19.391 4.705 1.00 0.00 N ATOM 275 CA LEU A 68 4.333 19.179 3.325 1.00 0.00 C ATOM 276 C LEU A 68 4.217 17.707 2.930 1.00 0.00 C ATOM 277 O LEU A 68 4.255 17.372 1.745 1.00 0.00 O ATOM 278 CB LEU A 68 5.773 19.657 3.129 1.00 0.00 C ATOM 279 CG LEU A 68 6.149 20.013 1.688 1.00 0.00 C ATOM 280 CD1 LEU A 68 6.160 21.522 1.495 1.00 0.00 C ATOM 281 CD2 LEU A 68 7.501 19.419 1.325 1.00 0.00 C ATOM 0 H LEU A 68 4.679 19.583 5.352 1.00 0.00 H new ATOM 0 HA LEU A 68 3.670 19.758 2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 68 5.938 20.532 3.758 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.449 18.879 3.483 1.00 0.00 H new ATOM 0 HG LEU A 68 5.397 19.587 1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.429 21.755 0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 68 5.170 21.924 1.711 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.889 21.970 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 68 7.750 19.683 0.297 1.00 0.00 H new ATOM 0 HD22 LEU A 68 8.264 19.813 1.996 1.00 0.00 H new ATOM 0 HD23 LEU A 68 7.459 18.334 1.421 1.00 0.00 H new ATOM 293 N TYR A 69 4.081 16.834 3.923 1.00 0.00 N ATOM 294 CA TYR A 69 3.964 15.402 3.669 1.00 0.00 C ATOM 295 C TYR A 69 2.544 15.037 3.248 1.00 0.00 C ATOM 296 O TYR A 69 2.336 14.091 2.488 1.00 0.00 O ATOM 297 CB TYR A 69 4.357 14.609 4.917 1.00 0.00 C ATOM 298 CG TYR A 69 4.321 13.111 4.722 1.00 0.00 C ATOM 299 CD1 TYR A 69 3.112 12.433 4.622 1.00 0.00 C ATOM 300 CD2 TYR A 69 5.495 12.374 4.636 1.00 0.00 C ATOM 301 CE1 TYR A 69 3.075 11.064 4.444 1.00 0.00 C ATOM 302 CE2 TYR A 69 5.467 11.004 4.456 1.00 0.00 C ATOM 303 CZ TYR A 69 4.254 10.354 4.362 1.00 0.00 C ATOM 304 OH TYR A 69 4.222 8.991 4.183 1.00 0.00 O ATOM 0 H TYR A 69 4.049 17.092 4.909 1.00 0.00 H new ATOM 0 HA TYR A 69 4.642 15.147 2.854 1.00 0.00 H new ATOM 0 HB2 TYR A 69 5.362 14.903 5.222 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.685 14.876 5.733 1.00 0.00 H new ATOM 0 HD1 TYR A 69 2.186 12.986 4.685 1.00 0.00 H new ATOM 0 HD2 TYR A 69 6.446 12.880 4.711 1.00 0.00 H new ATOM 0 HE1 TYR A 69 2.127 10.552 4.369 1.00 0.00 H new ATOM 0 HE2 TYR A 69 6.389 10.446 4.389 1.00 0.00 H new ATOM 0 HH TYR A 69 3.372 8.736 3.766 1.00 0.00 H new ATOM 314 N HIS A 70 1.570 15.794 3.744 1.00 0.00 N ATOM 315 CA HIS A 70 0.172 15.549 3.416 1.00 0.00 C ATOM 316 C HIS A 70 -0.318 16.534 2.359 1.00 0.00 C ATOM 317 O HIS A 70 -1.487 16.918 2.347 1.00 0.00 O ATOM 318 CB HIS A 70 -0.695 15.659 4.671 1.00 0.00 C ATOM 319 CG HIS A 70 -0.690 14.420 5.512 1.00 0.00 C ATOM 320 ND1 HIS A 70 -0.738 14.445 6.891 1.00 0.00 N ATOM 321 CD2 HIS A 70 -0.641 13.113 5.163 1.00 0.00 C ATOM 322 CE1 HIS A 70 -0.719 13.206 7.353 1.00 0.00 C ATOM 323 NE2 HIS A 70 -0.661 12.381 6.325 1.00 0.00 N ATOM 0 H HIS A 70 1.724 16.581 4.374 1.00 0.00 H new ATOM 0 HA HIS A 70 0.090 14.539 3.014 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.345 16.498 5.272 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.720 15.884 4.376 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -0.595 12.719 4.158 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -0.746 12.919 8.394 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -0.635 11.363 6.384 1.00 0.00 H new ATOM 331 N ARG A 71 0.585 16.937 1.471 1.00 0.00 N ATOM 332 CA ARG A 71 0.247 17.878 0.408 1.00 0.00 C ATOM 333 C ARG A 71 0.429 17.236 -0.964 1.00 0.00 C ATOM 334 O ARG A 71 -0.539 17.024 -1.694 1.00 0.00 O ATOM 335 CB ARG A 71 1.114 19.134 0.516 1.00 0.00 C ATOM 336 CG ARG A 71 0.552 20.180 1.465 1.00 0.00 C ATOM 337 CD ARG A 71 1.366 21.463 1.425 1.00 0.00 C ATOM 338 NE ARG A 71 0.776 22.512 2.254 1.00 0.00 N ATOM 339 CZ ARG A 71 -0.346 23.156 1.947 1.00 0.00 C ATOM 340 NH1 ARG A 71 -1.005 22.862 0.832 1.00 0.00 N ATOM 341 NH2 ARG A 71 -0.813 24.098 2.756 1.00 0.00 N ATOM 0 H ARG A 71 1.557 16.627 1.466 1.00 0.00 H new ATOM 0 HA ARG A 71 -0.800 18.157 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.111 18.849 0.851 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.225 19.576 -0.474 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -0.483 20.396 1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.544 19.784 2.481 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.381 21.259 1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.440 21.813 0.395 1.00 0.00 H new ATOM 0 HE ARG A 71 1.253 22.765 3.119 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.651 22.139 0.206 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.865 23.359 0.602 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -0.311 24.328 3.614 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.674 24.592 2.520 1.00 0.00 H new ATOM 355 N ARG A 72 1.676 16.931 -1.310 1.00 0.00 N ATOM 356 CA ARG A 72 1.984 16.314 -2.598 1.00 0.00 C ATOM 357 C ARG A 72 1.184 15.028 -2.798 1.00 0.00 C ATOM 358 O ARG A 72 0.914 14.624 -3.929 1.00 0.00 O ATOM 359 CB ARG A 72 3.484 16.021 -2.704 1.00 0.00 C ATOM 360 CG ARG A 72 3.968 14.946 -1.743 1.00 0.00 C ATOM 361 CD ARG A 72 4.864 13.931 -2.436 1.00 0.00 C ATOM 362 NE ARG A 72 6.266 14.079 -2.049 1.00 0.00 N ATOM 363 CZ ARG A 72 7.089 14.985 -2.575 1.00 0.00 C ATOM 364 NH1 ARG A 72 6.657 15.821 -3.512 1.00 0.00 N ATOM 365 NH2 ARG A 72 8.347 15.053 -2.164 1.00 0.00 N ATOM 0 H ARG A 72 2.489 17.100 -0.718 1.00 0.00 H new ATOM 0 HA ARG A 72 1.703 17.017 -3.382 1.00 0.00 H new ATOM 0 HB2 ARG A 72 3.714 15.713 -3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.039 16.940 -2.516 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.513 15.411 -0.922 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.110 14.435 -1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.526 12.924 -2.192 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.773 14.046 -3.516 1.00 0.00 H new ATOM 0 HE ARG A 72 6.636 13.452 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.690 15.772 -3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.292 16.512 -3.911 1.00 0.00 H new ATOM 0 HH21 ARG A 72 8.684 14.412 -1.446 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.978 15.746 -2.566 1.00 0.00 H new ATOM 379 N HIS A 73 0.810 14.390 -1.694 1.00 0.00 N ATOM 380 CA HIS A 73 0.043 13.151 -1.749 1.00 0.00 C ATOM 381 C HIS A 73 -1.423 13.423 -2.079 1.00 0.00 C ATOM 382 O HIS A 73 -2.150 12.523 -2.498 1.00 0.00 O ATOM 383 CB HIS A 73 0.147 12.404 -0.418 1.00 0.00 C ATOM 384 CG HIS A 73 1.510 11.845 -0.151 1.00 0.00 C ATOM 385 ND1 HIS A 73 2.340 11.372 -1.146 1.00 0.00 N ATOM 386 CD2 HIS A 73 2.191 11.687 1.010 1.00 0.00 C ATOM 387 CE1 HIS A 73 3.469 10.944 -0.609 1.00 0.00 C ATOM 388 NE2 HIS A 73 3.405 11.126 0.696 1.00 0.00 N ATOM 0 H HIS A 73 1.026 14.711 -0.750 1.00 0.00 H new ATOM 0 HA HIS A 73 0.463 12.532 -2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 73 -0.124 13.081 0.392 1.00 0.00 H new ATOM 0 HB3 HIS A 73 -0.579 11.591 -0.409 1.00 0.00 H new ATOM 0 HD1 HIS A 73 2.117 11.355 -2.141 1.00 0.00 H new ATOM 0 HD2 HIS A 73 1.844 11.953 1.998 1.00 0.00 H new ATOM 0 HE1 HIS A 73 4.303 10.518 -1.147 1.00 0.00 H new ATOM 396 N LYS A 74 -1.854 14.668 -1.887 1.00 0.00 N ATOM 397 CA LYS A 74 -3.234 15.051 -2.163 1.00 0.00 C ATOM 398 C LYS A 74 -4.199 14.294 -1.257 1.00 0.00 C ATOM 399 O LYS A 74 -5.332 14.004 -1.644 1.00 0.00 O ATOM 400 CB LYS A 74 -3.577 14.788 -3.631 1.00 0.00 C ATOM 401 CG LYS A 74 -2.688 15.539 -4.609 1.00 0.00 C ATOM 402 CD LYS A 74 -3.482 16.546 -5.428 1.00 0.00 C ATOM 403 CE LYS A 74 -2.599 17.262 -6.436 1.00 0.00 C ATOM 404 NZ LYS A 74 -1.506 18.025 -5.774 1.00 0.00 N ATOM 0 H LYS A 74 -1.267 15.427 -1.542 1.00 0.00 H new ATOM 0 HA LYS A 74 -3.336 16.117 -1.962 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -3.497 13.719 -3.828 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -4.615 15.068 -3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.899 16.055 -4.062 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -2.200 14.829 -5.277 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -4.291 16.035 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -3.942 17.276 -4.762 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -2.168 16.534 -7.123 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -3.207 17.942 -7.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -1.055 18.656 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -1.900 18.591 -4.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -0.799 17.362 -5.397 1.00 0.00 H new ATOM 418 N VAL A 75 -3.742 13.975 -0.052 1.00 0.00 N ATOM 419 CA VAL A 75 -4.562 13.253 0.912 1.00 0.00 C ATOM 420 C VAL A 75 -4.275 13.723 2.334 1.00 0.00 C ATOM 421 O VAL A 75 -3.120 13.922 2.711 1.00 0.00 O ATOM 422 CB VAL A 75 -4.325 11.732 0.821 1.00 0.00 C ATOM 423 CG1 VAL A 75 -2.881 11.390 1.161 1.00 0.00 C ATOM 424 CG2 VAL A 75 -5.288 10.983 1.731 1.00 0.00 C ATOM 0 H VAL A 75 -2.806 14.206 0.281 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.603 13.463 0.668 1.00 0.00 H new ATOM 0 HB VAL A 75 -4.514 11.418 -0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.736 10.312 1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -2.214 11.892 0.461 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.658 11.720 2.175 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -5.104 9.912 1.652 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -5.137 11.302 2.762 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -6.314 11.198 1.431 1.00 0.00 H new ATOM 434 N CYS A 76 -5.332 13.897 3.120 1.00 0.00 N ATOM 435 CA CYS A 76 -5.189 14.344 4.500 1.00 0.00 C ATOM 436 C CYS A 76 -5.010 13.155 5.440 1.00 0.00 C ATOM 437 O CYS A 76 -5.119 12.001 5.024 1.00 0.00 O ATOM 438 CB CYS A 76 -6.407 15.174 4.919 1.00 0.00 C ATOM 439 SG CYS A 76 -7.928 14.219 5.130 1.00 0.00 S ATOM 0 H CYS A 76 -6.295 13.736 2.826 1.00 0.00 H new ATOM 0 HA CYS A 76 -4.298 14.969 4.566 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.179 15.683 5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -6.579 15.947 4.170 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.893 15.014 5.486 1.00 0.00 H new ATOM 444 N GLU A 77 -4.726 13.442 6.706 1.00 0.00 N ATOM 445 CA GLU A 77 -4.527 12.394 7.702 1.00 0.00 C ATOM 446 C GLU A 77 -5.823 11.637 7.973 1.00 0.00 C ATOM 447 O GLU A 77 -5.800 10.455 8.319 1.00 0.00 O ATOM 448 CB GLU A 77 -3.993 12.996 9.003 1.00 0.00 C ATOM 449 CG GLU A 77 -3.372 11.970 9.938 1.00 0.00 C ATOM 450 CD GLU A 77 -2.902 12.579 11.243 1.00 0.00 C ATOM 451 OE1 GLU A 77 -1.852 13.258 11.238 1.00 0.00 O ATOM 452 OE2 GLU A 77 -3.581 12.378 12.272 1.00 0.00 O ATOM 0 H GLU A 77 -4.628 14.391 7.067 1.00 0.00 H new ATOM 0 HA GLU A 77 -3.797 11.689 7.306 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -3.248 13.755 8.764 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.808 13.501 9.521 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -4.101 11.188 10.148 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.528 11.493 9.439 1.00 0.00 H new ATOM 459 N VAL A 78 -6.951 12.322 7.819 1.00 0.00 N ATOM 460 CA VAL A 78 -8.255 11.710 8.051 1.00 0.00 C ATOM 461 C VAL A 78 -8.540 10.608 7.037 1.00 0.00 C ATOM 462 O VAL A 78 -9.267 9.657 7.328 1.00 0.00 O ATOM 463 CB VAL A 78 -9.386 12.753 7.989 1.00 0.00 C ATOM 464 CG1 VAL A 78 -10.703 12.139 8.432 1.00 0.00 C ATOM 465 CG2 VAL A 78 -9.041 13.967 8.838 1.00 0.00 C ATOM 0 H VAL A 78 -6.989 13.301 7.535 1.00 0.00 H new ATOM 0 HA VAL A 78 -8.223 11.277 9.051 1.00 0.00 H new ATOM 0 HB VAL A 78 -9.496 13.082 6.956 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -11.490 12.891 8.382 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -10.955 11.306 7.776 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -10.610 11.779 9.457 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -9.852 14.693 8.782 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -8.902 13.659 9.874 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -8.122 14.421 8.468 1.00 0.00 H new ATOM 475 N HIS A 79 -7.967 10.737 5.846 1.00 0.00 N ATOM 476 CA HIS A 79 -8.165 9.749 4.791 1.00 0.00 C ATOM 477 C HIS A 79 -6.913 8.899 4.594 1.00 0.00 C ATOM 478 O HIS A 79 -7.000 7.731 4.216 1.00 0.00 O ATOM 479 CB HIS A 79 -8.539 10.441 3.480 1.00 0.00 C ATOM 480 CG HIS A 79 -9.968 10.884 3.423 1.00 0.00 C ATOM 481 ND1 HIS A 79 -10.343 12.204 3.294 1.00 0.00 N ATOM 482 CD2 HIS A 79 -11.119 10.173 3.478 1.00 0.00 C ATOM 483 CE1 HIS A 79 -11.661 12.289 3.275 1.00 0.00 C ATOM 484 NE2 HIS A 79 -12.156 11.070 3.385 1.00 0.00 N ATOM 0 H HIS A 79 -7.362 11.516 5.586 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.981 9.092 5.093 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.893 11.307 3.339 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.345 9.760 2.651 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -11.206 9.101 3.577 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -12.235 13.199 3.185 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -13.148 10.832 3.399 1.00 0.00 H new ATOM 491 N ALA A 80 -5.753 9.493 4.850 1.00 0.00 N ATOM 492 CA ALA A 80 -4.485 8.789 4.698 1.00 0.00 C ATOM 493 C ALA A 80 -4.359 7.660 5.716 1.00 0.00 C ATOM 494 O ALA A 80 -3.842 6.587 5.406 1.00 0.00 O ATOM 495 CB ALA A 80 -3.323 9.760 4.836 1.00 0.00 C ATOM 0 H ALA A 80 -5.664 10.460 5.164 1.00 0.00 H new ATOM 0 HA ALA A 80 -4.459 8.348 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -2.383 9.221 4.720 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -3.398 10.528 4.067 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -3.354 10.228 5.820 1.00 0.00 H new ATOM 501 N LYS A 81 -4.829 7.911 6.933 1.00 0.00 N ATOM 502 CA LYS A 81 -4.766 6.917 7.998 1.00 0.00 C ATOM 503 C LYS A 81 -6.019 6.042 8.011 1.00 0.00 C ATOM 504 O LYS A 81 -6.007 4.936 8.551 1.00 0.00 O ATOM 505 CB LYS A 81 -4.593 7.605 9.354 1.00 0.00 C ATOM 506 CG LYS A 81 -3.179 7.516 9.904 1.00 0.00 C ATOM 507 CD LYS A 81 -2.375 8.766 9.581 1.00 0.00 C ATOM 508 CE LYS A 81 -1.515 9.197 10.758 1.00 0.00 C ATOM 509 NZ LYS A 81 -0.241 8.430 10.825 1.00 0.00 N ATOM 0 H LYS A 81 -5.258 8.795 7.207 1.00 0.00 H new ATOM 0 HA LYS A 81 -3.905 6.276 7.810 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -4.871 8.654 9.258 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -5.282 7.157 10.070 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -3.216 7.375 10.984 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -2.679 6.642 9.486 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -1.740 8.577 8.715 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -3.053 9.575 9.309 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.294 10.261 10.676 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -2.072 9.058 11.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 0.317 8.754 11.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -0.451 7.417 10.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 0.303 8.583 9.952 1.00 0.00 H new ATOM 523 N ALA A 82 -7.099 6.541 7.414 1.00 0.00 N ATOM 524 CA ALA A 82 -8.356 5.803 7.360 1.00 0.00 C ATOM 525 C ALA A 82 -8.150 4.400 6.796 1.00 0.00 C ATOM 526 O ALA A 82 -7.512 4.224 5.757 1.00 0.00 O ATOM 527 CB ALA A 82 -9.379 6.561 6.531 1.00 0.00 C ATOM 0 H ALA A 82 -7.128 7.454 6.961 1.00 0.00 H new ATOM 0 HA ALA A 82 -8.731 5.704 8.379 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -10.312 5.998 6.500 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -9.560 7.538 6.980 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -9.001 6.692 5.517 1.00 0.00 H new ATOM 533 N SER A 83 -8.692 3.403 7.489 1.00 0.00 N ATOM 534 CA SER A 83 -8.568 2.015 7.061 1.00 0.00 C ATOM 535 C SER A 83 -9.333 1.773 5.762 1.00 0.00 C ATOM 536 O SER A 83 -8.954 0.922 4.957 1.00 0.00 O ATOM 537 CB SER A 83 -9.083 1.074 8.151 1.00 0.00 C ATOM 538 OG SER A 83 -8.274 1.145 9.310 1.00 0.00 O ATOM 0 H SER A 83 -9.222 3.532 8.351 1.00 0.00 H new ATOM 0 HA SER A 83 -7.512 1.811 6.883 1.00 0.00 H new ATOM 0 HB2 SER A 83 -10.111 1.334 8.405 1.00 0.00 H new ATOM 0 HB3 SER A 83 -9.097 0.051 7.776 1.00 0.00 H new ATOM 0 HG SER A 83 -8.625 0.535 9.992 1.00 0.00 H new ATOM 544 N SER A 84 -10.410 2.526 5.564 1.00 0.00 N ATOM 545 CA SER A 84 -11.226 2.391 4.364 1.00 0.00 C ATOM 546 C SER A 84 -12.030 3.661 4.107 1.00 0.00 C ATOM 547 O SER A 84 -12.565 4.268 5.034 1.00 0.00 O ATOM 548 CB SER A 84 -12.170 1.194 4.495 1.00 0.00 C ATOM 549 OG SER A 84 -13.286 1.510 5.309 1.00 0.00 O ATOM 0 H SER A 84 -10.738 3.236 6.219 1.00 0.00 H new ATOM 0 HA SER A 84 -10.558 2.227 3.518 1.00 0.00 H new ATOM 0 HB2 SER A 84 -12.512 0.887 3.507 1.00 0.00 H new ATOM 0 HB3 SER A 84 -11.632 0.348 4.923 1.00 0.00 H new ATOM 0 HG SER A 84 -13.874 0.729 5.375 1.00 0.00 H new ATOM 555 N VAL A 85 -12.110 4.058 2.840 1.00 0.00 N ATOM 556 CA VAL A 85 -12.847 5.258 2.460 1.00 0.00 C ATOM 557 C VAL A 85 -13.880 4.946 1.382 1.00 0.00 C ATOM 558 O VAL A 85 -13.757 3.960 0.657 1.00 0.00 O ATOM 559 CB VAL A 85 -11.905 6.362 1.944 1.00 0.00 C ATOM 560 CG1 VAL A 85 -12.630 7.698 1.882 1.00 0.00 C ATOM 561 CG2 VAL A 85 -10.662 6.462 2.817 1.00 0.00 C ATOM 0 H VAL A 85 -11.674 3.566 2.060 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.352 5.615 3.358 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.589 6.098 0.935 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.948 8.465 1.515 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -13.483 7.618 1.208 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.979 7.969 2.878 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -10.011 7.248 2.434 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -10.954 6.699 3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -10.130 5.511 2.803 1.00 0.00 H new ATOM 571 N PHE A 86 -14.898 5.795 1.283 1.00 0.00 N ATOM 572 CA PHE A 86 -15.952 5.611 0.293 1.00 0.00 C ATOM 573 C PHE A 86 -15.709 6.498 -0.925 1.00 0.00 C ATOM 574 O PHE A 86 -16.299 7.572 -1.052 1.00 0.00 O ATOM 575 CB PHE A 86 -17.318 5.925 0.908 1.00 0.00 C ATOM 576 CG PHE A 86 -18.403 4.980 0.475 1.00 0.00 C ATOM 577 CD1 PHE A 86 -18.181 3.613 0.455 1.00 0.00 C ATOM 578 CD2 PHE A 86 -19.644 5.460 0.090 1.00 0.00 C ATOM 579 CE1 PHE A 86 -19.177 2.741 0.058 1.00 0.00 C ATOM 580 CE2 PHE A 86 -20.644 4.593 -0.308 1.00 0.00 C ATOM 581 CZ PHE A 86 -20.411 3.232 -0.324 1.00 0.00 C ATOM 0 H PHE A 86 -15.015 6.617 1.876 1.00 0.00 H new ATOM 0 HA PHE A 86 -15.940 4.570 -0.030 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -17.234 5.895 1.994 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -17.604 6.942 0.638 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -17.219 3.224 0.753 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -19.832 6.523 0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -18.991 1.677 0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -21.607 4.980 -0.606 1.00 0.00 H new ATOM 0 HZ PHE A 86 -21.191 2.553 -0.634 1.00 0.00 H new ATOM 591 N LEU A 87 -14.837 6.043 -1.818 1.00 0.00 N ATOM 592 CA LEU A 87 -14.516 6.794 -3.025 1.00 0.00 C ATOM 593 C LEU A 87 -15.461 6.423 -4.164 1.00 0.00 C ATOM 594 O LEU A 87 -15.417 5.307 -4.682 1.00 0.00 O ATOM 595 CB LEU A 87 -13.065 6.537 -3.440 1.00 0.00 C ATOM 596 CG LEU A 87 -12.269 7.788 -3.815 1.00 0.00 C ATOM 597 CD1 LEU A 87 -12.052 8.669 -2.595 1.00 0.00 C ATOM 598 CD2 LEU A 87 -10.936 7.403 -4.441 1.00 0.00 C ATOM 0 H LEU A 87 -14.340 5.157 -1.728 1.00 0.00 H new ATOM 0 HA LEU A 87 -14.640 7.855 -2.808 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -12.553 6.031 -2.622 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -13.061 5.854 -4.290 1.00 0.00 H new ATOM 0 HG LEU A 87 -12.843 8.354 -4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -11.484 9.554 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -13.017 8.973 -2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -11.499 8.113 -1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -10.382 8.305 -4.702 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -10.356 6.815 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -11.113 6.813 -5.340 1.00 0.00 H new ATOM 610 N SER A 88 -16.313 7.368 -4.551 1.00 0.00 N ATOM 611 CA SER A 88 -17.268 7.140 -5.628 1.00 0.00 C ATOM 612 C SER A 88 -18.193 5.973 -5.300 1.00 0.00 C ATOM 613 O SER A 88 -18.650 5.260 -6.195 1.00 0.00 O ATOM 614 CB SER A 88 -16.532 6.871 -6.942 1.00 0.00 C ATOM 615 OG SER A 88 -17.211 7.459 -8.038 1.00 0.00 O ATOM 0 H SER A 88 -16.361 8.298 -4.134 1.00 0.00 H new ATOM 0 HA SER A 88 -17.875 8.039 -5.737 1.00 0.00 H new ATOM 0 HB2 SER A 88 -15.519 7.268 -6.883 1.00 0.00 H new ATOM 0 HB3 SER A 88 -16.444 5.796 -7.099 1.00 0.00 H new ATOM 0 HG SER A 88 -16.719 7.274 -8.865 1.00 0.00 H new ATOM 621 N GLY A 89 -18.464 5.783 -4.014 1.00 0.00 N ATOM 622 CA GLY A 89 -19.333 4.702 -3.591 1.00 0.00 C ATOM 623 C GLY A 89 -18.642 3.352 -3.632 1.00 0.00 C ATOM 624 O GLY A 89 -19.200 2.378 -4.138 1.00 0.00 O ATOM 0 H GLY A 89 -18.097 6.359 -3.256 1.00 0.00 H new ATOM 0 HA2 GLY A 89 -19.683 4.897 -2.577 1.00 0.00 H new ATOM 0 HA3 GLY A 89 -20.214 4.676 -4.233 1.00 0.00 H new ATOM 628 N LEU A 90 -17.426 3.296 -3.099 1.00 0.00 N ATOM 629 CA LEU A 90 -16.658 2.057 -3.078 1.00 0.00 C ATOM 630 C LEU A 90 -15.595 2.096 -1.983 1.00 0.00 C ATOM 631 O LEU A 90 -15.094 3.163 -1.629 1.00 0.00 O ATOM 632 CB LEU A 90 -16.002 1.816 -4.441 1.00 0.00 C ATOM 633 CG LEU A 90 -16.343 0.476 -5.095 1.00 0.00 C ATOM 634 CD1 LEU A 90 -16.261 0.586 -6.609 1.00 0.00 C ATOM 635 CD2 LEU A 90 -15.412 -0.616 -4.587 1.00 0.00 C ATOM 0 H LEU A 90 -16.952 4.094 -2.676 1.00 0.00 H new ATOM 0 HA LEU A 90 -17.342 1.236 -2.864 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -16.298 2.619 -5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -14.920 1.881 -4.323 1.00 0.00 H new ATOM 0 HG LEU A 90 -17.365 0.210 -4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -16.507 -0.377 -7.058 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -16.967 1.340 -6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -15.250 0.874 -6.899 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -15.668 -1.563 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -14.381 -0.356 -4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -15.519 -0.712 -3.507 1.00 0.00 H new ATOM 647 N ASN A 91 -15.256 0.926 -1.452 1.00 0.00 N ATOM 648 CA ASN A 91 -14.253 0.828 -0.399 1.00 0.00 C ATOM 649 C ASN A 91 -12.844 0.856 -0.985 1.00 0.00 C ATOM 650 O ASN A 91 -12.479 -0.002 -1.790 1.00 0.00 O ATOM 651 CB ASN A 91 -14.456 -0.455 0.410 1.00 0.00 C ATOM 652 CG ASN A 91 -15.817 -0.511 1.075 1.00 0.00 C ATOM 653 OD1 ASN A 91 -16.300 0.487 1.610 1.00 0.00 O ATOM 654 ND2 ASN A 91 -16.443 -1.680 1.045 1.00 0.00 N ATOM 0 H ASN A 91 -15.661 0.033 -1.734 1.00 0.00 H new ATOM 0 HA ASN A 91 -14.370 1.688 0.261 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -14.340 -1.317 -0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -13.680 -0.528 1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -17.362 -1.778 1.476 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -16.005 -2.481 0.590 1.00 0.00 H new ATOM 661 N GLN A 92 -12.059 1.847 -0.577 1.00 0.00 N ATOM 662 CA GLN A 92 -10.691 1.986 -1.062 1.00 0.00 C ATOM 663 C GLN A 92 -9.738 2.322 0.081 1.00 0.00 C ATOM 664 O GLN A 92 -10.166 2.743 1.156 1.00 0.00 O ATOM 665 CB GLN A 92 -10.618 3.072 -2.138 1.00 0.00 C ATOM 666 CG GLN A 92 -11.495 2.790 -3.346 1.00 0.00 C ATOM 667 CD GLN A 92 -10.748 2.935 -4.658 1.00 0.00 C ATOM 668 OE1 GLN A 92 -9.733 2.275 -4.883 1.00 0.00 O ATOM 669 NE2 GLN A 92 -11.247 3.801 -5.532 1.00 0.00 N ATOM 0 H GLN A 92 -12.346 2.565 0.088 1.00 0.00 H new ATOM 0 HA GLN A 92 -10.387 1.033 -1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -10.912 4.026 -1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -9.584 3.178 -2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -11.896 1.779 -3.271 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -12.345 3.472 -3.340 1.00 0.00 H new ATOM 0 HE21 GLN A 92 -12.091 4.327 -5.304 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -10.787 3.940 -6.432 1.00 0.00 H new ATOM 678 N ARG A 93 -8.445 2.132 -0.159 1.00 0.00 N ATOM 679 CA ARG A 93 -7.431 2.416 0.852 1.00 0.00 C ATOM 680 C ARG A 93 -6.258 3.177 0.246 1.00 0.00 C ATOM 681 O ARG A 93 -6.113 3.247 -0.975 1.00 0.00 O ATOM 682 CB ARG A 93 -6.939 1.116 1.489 1.00 0.00 C ATOM 683 CG ARG A 93 -6.682 1.231 2.984 1.00 0.00 C ATOM 684 CD ARG A 93 -6.507 -0.135 3.631 1.00 0.00 C ATOM 685 NE ARG A 93 -7.541 -1.079 3.213 1.00 0.00 N ATOM 686 CZ ARG A 93 -7.401 -2.402 3.260 1.00 0.00 C ATOM 687 NH1 ARG A 93 -6.278 -2.943 3.714 1.00 0.00 N ATOM 688 NH2 ARG A 93 -8.391 -3.187 2.855 1.00 0.00 N ATOM 0 H ARG A 93 -8.074 1.783 -1.043 1.00 0.00 H new ATOM 0 HA ARG A 93 -7.885 3.040 1.622 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -7.677 0.333 1.315 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -6.020 0.803 0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -5.789 1.832 3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -7.513 1.754 3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -5.526 -0.535 3.373 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -6.532 -0.028 4.715 1.00 0.00 H new ATOM 0 HE ARG A 93 -8.422 -0.702 2.865 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -5.515 -2.344 4.030 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -6.178 -3.958 3.747 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -9.258 -2.777 2.508 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -8.285 -4.201 2.890 1.00 0.00 H new ATOM 702 N PHE A 94 -5.420 3.746 1.107 1.00 0.00 N ATOM 703 CA PHE A 94 -4.258 4.503 0.658 1.00 0.00 C ATOM 704 C PHE A 94 -3.038 3.597 0.515 1.00 0.00 C ATOM 705 O PHE A 94 -2.554 3.033 1.496 1.00 0.00 O ATOM 706 CB PHE A 94 -3.952 5.637 1.638 1.00 0.00 C ATOM 707 CG PHE A 94 -2.839 6.538 1.185 1.00 0.00 C ATOM 708 CD1 PHE A 94 -3.014 7.387 0.105 1.00 0.00 C ATOM 709 CD2 PHE A 94 -1.618 6.534 1.840 1.00 0.00 C ATOM 710 CE1 PHE A 94 -1.991 8.218 -0.315 1.00 0.00 C ATOM 711 CE2 PHE A 94 -0.591 7.361 1.425 1.00 0.00 C ATOM 712 CZ PHE A 94 -0.778 8.204 0.348 1.00 0.00 C ATOM 0 H PHE A 94 -5.525 3.697 2.120 1.00 0.00 H new ATOM 0 HA PHE A 94 -4.489 4.928 -0.319 1.00 0.00 H new ATOM 0 HB2 PHE A 94 -4.853 6.232 1.785 1.00 0.00 H new ATOM 0 HB3 PHE A 94 -3.691 5.209 2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 94 -3.960 7.400 -0.415 1.00 0.00 H new ATOM 0 HD2 PHE A 94 -1.467 5.877 2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -2.140 8.876 -1.159 1.00 0.00 H new ATOM 0 HE2 PHE A 94 0.357 7.348 1.943 1.00 0.00 H new ATOM 0 HZ PHE A 94 0.023 8.852 0.024 1.00 0.00 H new ATOM 722 N CYS A 95 -2.545 3.465 -0.712 1.00 0.00 N ATOM 723 CA CYS A 95 -1.382 2.631 -0.982 1.00 0.00 C ATOM 724 C CYS A 95 -0.099 3.457 -0.945 1.00 0.00 C ATOM 725 O CYS A 95 0.214 4.176 -1.893 1.00 0.00 O ATOM 726 CB CYS A 95 -1.519 1.943 -2.343 1.00 0.00 C ATOM 727 SG CYS A 95 -0.116 0.890 -2.782 1.00 0.00 S ATOM 0 H CYS A 95 -2.934 3.926 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 95 -1.328 1.870 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.427 1.339 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.643 2.705 -3.113 1.00 0.00 H new ATOM 0 HG CYS A 95 0.333 1.231 -3.953 1.00 0.00 H new ATOM 732 N GLN A 96 0.640 3.343 0.154 1.00 0.00 N ATOM 733 CA GLN A 96 1.889 4.077 0.311 1.00 0.00 C ATOM 734 C GLN A 96 2.918 3.624 -0.720 1.00 0.00 C ATOM 735 O GLN A 96 3.796 4.392 -1.115 1.00 0.00 O ATOM 736 CB GLN A 96 2.445 3.882 1.724 1.00 0.00 C ATOM 737 CG GLN A 96 1.999 4.955 2.706 1.00 0.00 C ATOM 738 CD GLN A 96 3.137 5.472 3.572 1.00 0.00 C ATOM 739 OE1 GLN A 96 3.554 6.622 3.435 1.00 0.00 O ATOM 740 NE2 GLN A 96 3.646 4.630 4.468 1.00 0.00 N ATOM 0 H GLN A 96 0.395 2.750 0.947 1.00 0.00 H new ATOM 0 HA GLN A 96 1.683 5.135 0.152 1.00 0.00 H new ATOM 0 HB2 GLN A 96 2.132 2.907 2.097 1.00 0.00 H new ATOM 0 HB3 GLN A 96 3.534 3.872 1.679 1.00 0.00 H new ATOM 0 HG2 GLN A 96 1.562 5.787 2.154 1.00 0.00 H new ATOM 0 HG3 GLN A 96 1.215 4.551 3.347 1.00 0.00 H new ATOM 0 HE21 GLN A 96 3.272 3.685 4.550 1.00 0.00 H new ATOM 0 HE22 GLN A 96 4.410 4.930 5.073 1.00 0.00 H new ATOM 749 N GLN A 97 2.806 2.371 -1.150 1.00 0.00 N ATOM 750 CA GLN A 97 3.727 1.814 -2.133 1.00 0.00 C ATOM 751 C GLN A 97 3.702 2.621 -3.430 1.00 0.00 C ATOM 752 O GLN A 97 4.744 2.876 -4.033 1.00 0.00 O ATOM 753 CB GLN A 97 3.376 0.352 -2.419 1.00 0.00 C ATOM 754 CG GLN A 97 4.549 -0.599 -2.249 1.00 0.00 C ATOM 755 CD GLN A 97 5.240 -0.914 -3.560 1.00 0.00 C ATOM 756 OE1 GLN A 97 6.456 -0.767 -3.687 1.00 0.00 O ATOM 757 NE2 GLN A 97 4.465 -1.350 -4.548 1.00 0.00 N ATOM 0 H GLN A 97 2.086 1.722 -0.832 1.00 0.00 H new ATOM 0 HA GLN A 97 4.734 1.866 -1.718 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.570 0.044 -1.754 1.00 0.00 H new ATOM 0 HB3 GLN A 97 2.997 0.270 -3.438 1.00 0.00 H new ATOM 0 HG2 GLN A 97 5.270 -0.161 -1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 97 4.197 -1.526 -1.796 1.00 0.00 H new ATOM 0 HE21 GLN A 97 3.462 -1.457 -4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 97 4.874 -1.577 -5.454 1.00 0.00 H new ATOM 766 N CYS A 98 2.506 3.016 -3.854 1.00 0.00 N ATOM 767 CA CYS A 98 2.349 3.790 -5.082 1.00 0.00 C ATOM 768 C CYS A 98 1.851 5.207 -4.790 1.00 0.00 C ATOM 769 O CYS A 98 1.436 5.926 -5.697 1.00 0.00 O ATOM 770 CB CYS A 98 1.382 3.082 -6.032 1.00 0.00 C ATOM 771 SG CYS A 98 1.746 1.331 -6.286 1.00 0.00 S ATOM 0 H CYS A 98 1.633 2.814 -3.367 1.00 0.00 H new ATOM 0 HA CYS A 98 3.328 3.867 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 98 0.369 3.178 -5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 98 1.400 3.589 -6.997 1.00 0.00 H new ATOM 0 HG CYS A 98 0.873 0.820 -7.102 1.00 0.00 H new ATOM 776 N SER A 99 1.893 5.604 -3.521 1.00 0.00 N ATOM 777 CA SER A 99 1.449 6.937 -3.115 1.00 0.00 C ATOM 778 C SER A 99 0.041 7.255 -3.626 1.00 0.00 C ATOM 779 O SER A 99 -0.364 8.418 -3.651 1.00 0.00 O ATOM 780 CB SER A 99 2.432 7.994 -3.618 1.00 0.00 C ATOM 781 OG SER A 99 2.253 9.224 -2.935 1.00 0.00 O ATOM 0 H SER A 99 2.230 5.022 -2.754 1.00 0.00 H new ATOM 0 HA SER A 99 1.418 6.951 -2.026 1.00 0.00 H new ATOM 0 HB2 SER A 99 3.454 7.641 -3.477 1.00 0.00 H new ATOM 0 HB3 SER A 99 2.292 8.145 -4.688 1.00 0.00 H new ATOM 0 HG SER A 99 1.297 9.429 -2.876 1.00 0.00 H new ATOM 787 N ARG A 100 -0.704 6.228 -4.027 1.00 0.00 N ATOM 788 CA ARG A 100 -2.063 6.422 -4.524 1.00 0.00 C ATOM 789 C ARG A 100 -3.032 5.465 -3.837 1.00 0.00 C ATOM 790 O ARG A 100 -2.637 4.676 -2.980 1.00 0.00 O ATOM 791 CB ARG A 100 -2.117 6.226 -6.041 1.00 0.00 C ATOM 792 CG ARG A 100 -1.495 4.922 -6.510 1.00 0.00 C ATOM 793 CD ARG A 100 -1.603 4.764 -8.017 1.00 0.00 C ATOM 794 NE ARG A 100 -2.831 4.078 -8.411 1.00 0.00 N ATOM 795 CZ ARG A 100 -3.014 3.510 -9.600 1.00 0.00 C ATOM 796 NH1 ARG A 100 -2.052 3.541 -10.515 1.00 0.00 N ATOM 797 NH2 ARG A 100 -4.163 2.908 -9.877 1.00 0.00 N ATOM 0 H ARG A 100 -0.391 5.257 -4.018 1.00 0.00 H new ATOM 0 HA ARG A 100 -2.363 7.444 -4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -3.157 6.260 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -1.604 7.058 -6.525 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -0.446 4.891 -6.214 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -1.990 4.084 -6.019 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -1.570 5.747 -8.487 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -0.742 4.206 -8.385 1.00 0.00 H new ATOM 0 HE ARG A 100 -3.593 4.032 -7.735 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -1.166 4.002 -10.308 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -2.199 3.103 -11.425 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -4.906 2.881 -9.179 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -4.304 2.472 -10.789 1.00 0.00 H new ATOM 811 N PHE A 101 -4.305 5.543 -4.216 1.00 0.00 N ATOM 812 CA PHE A 101 -5.329 4.684 -3.629 1.00 0.00 C ATOM 813 C PHE A 101 -5.527 3.419 -4.461 1.00 0.00 C ATOM 814 O PHE A 101 -5.195 3.384 -5.645 1.00 0.00 O ATOM 815 CB PHE A 101 -6.651 5.443 -3.509 1.00 0.00 C ATOM 816 CG PHE A 101 -6.868 6.061 -2.157 1.00 0.00 C ATOM 817 CD1 PHE A 101 -6.227 7.239 -1.807 1.00 0.00 C ATOM 818 CD2 PHE A 101 -7.712 5.463 -1.234 1.00 0.00 C ATOM 819 CE1 PHE A 101 -6.423 7.809 -0.564 1.00 0.00 C ATOM 820 CE2 PHE A 101 -7.914 6.029 0.010 1.00 0.00 C ATOM 821 CZ PHE A 101 -7.268 7.204 0.347 1.00 0.00 C ATOM 0 H PHE A 101 -4.651 6.190 -4.925 1.00 0.00 H new ATOM 0 HA PHE A 101 -4.994 4.390 -2.634 1.00 0.00 H new ATOM 0 HB2 PHE A 101 -6.681 6.226 -4.266 1.00 0.00 H new ATOM 0 HB3 PHE A 101 -7.473 4.760 -3.724 1.00 0.00 H new ATOM 0 HD1 PHE A 101 -5.566 7.717 -2.515 1.00 0.00 H new ATOM 0 HD2 PHE A 101 -8.218 4.544 -1.490 1.00 0.00 H new ATOM 0 HE1 PHE A 101 -5.916 8.727 -0.304 1.00 0.00 H new ATOM 0 HE2 PHE A 101 -8.576 5.554 0.719 1.00 0.00 H new ATOM 0 HZ PHE A 101 -7.423 7.648 1.319 1.00 0.00 H new ATOM 831 N HIS A 102 -6.075 2.386 -3.829 1.00 0.00 N ATOM 832 CA HIS A 102 -6.323 1.117 -4.508 1.00 0.00 C ATOM 833 C HIS A 102 -7.610 0.475 -4.001 1.00 0.00 C ATOM 834 O HIS A 102 -7.958 0.600 -2.827 1.00 0.00 O ATOM 835 CB HIS A 102 -5.146 0.163 -4.300 1.00 0.00 C ATOM 836 CG HIS A 102 -3.956 0.490 -5.147 1.00 0.00 C ATOM 837 ND1 HIS A 102 -4.053 1.122 -6.370 1.00 0.00 N ATOM 838 CD2 HIS A 102 -2.633 0.275 -4.942 1.00 0.00 C ATOM 839 CE1 HIS A 102 -2.845 1.280 -6.880 1.00 0.00 C ATOM 840 NE2 HIS A 102 -1.966 0.777 -6.034 1.00 0.00 N ATOM 0 H HIS A 102 -6.356 2.402 -2.849 1.00 0.00 H new ATOM 0 HA HIS A 102 -6.432 1.318 -5.574 1.00 0.00 H new ATOM 0 HB2 HIS A 102 -4.852 0.185 -3.251 1.00 0.00 H new ATOM 0 HB3 HIS A 102 -5.470 -0.854 -4.520 1.00 0.00 H new ATOM 0 HD2 HIS A 102 -2.187 -0.202 -4.082 1.00 0.00 H new ATOM 0 HE1 HIS A 102 -2.615 1.742 -7.829 1.00 0.00 H new ATOM 0 HE2 HIS A 102 -0.955 0.763 -6.169 1.00 0.00 H new ATOM 848 N ASP A 103 -8.315 -0.213 -4.895 1.00 0.00 N ATOM 849 CA ASP A 103 -9.565 -0.874 -4.537 1.00 0.00 C ATOM 850 C ASP A 103 -9.347 -1.892 -3.421 1.00 0.00 C ATOM 851 O ASP A 103 -8.236 -2.386 -3.227 1.00 0.00 O ATOM 852 CB ASP A 103 -10.166 -1.566 -5.763 1.00 0.00 C ATOM 853 CG ASP A 103 -11.614 -1.964 -5.550 1.00 0.00 C ATOM 854 OD1 ASP A 103 -12.365 -1.171 -4.941 1.00 0.00 O ATOM 855 OD2 ASP A 103 -11.998 -3.067 -5.991 1.00 0.00 O ATOM 0 H ASP A 103 -8.042 -0.327 -5.871 1.00 0.00 H new ATOM 0 HA ASP A 103 -10.258 -0.114 -4.177 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -10.098 -0.900 -6.623 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -9.579 -2.453 -6.000 1.00 0.00 H new ATOM 860 N LEU A 104 -10.414 -2.198 -2.692 1.00 0.00 N ATOM 861 CA LEU A 104 -10.341 -3.157 -1.595 1.00 0.00 C ATOM 862 C LEU A 104 -10.082 -4.567 -2.118 1.00 0.00 C ATOM 863 O LEU A 104 -9.543 -5.414 -1.407 1.00 0.00 O ATOM 864 CB LEU A 104 -11.636 -3.128 -0.777 1.00 0.00 C ATOM 865 CG LEU A 104 -11.444 -3.080 0.739 1.00 0.00 C ATOM 866 CD1 LEU A 104 -11.069 -1.675 1.186 1.00 0.00 C ATOM 867 CD2 LEU A 104 -12.704 -3.549 1.451 1.00 0.00 C ATOM 0 H LEU A 104 -11.340 -1.796 -2.840 1.00 0.00 H new ATOM 0 HA LEU A 104 -9.508 -2.873 -0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -12.220 -2.260 -1.081 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -12.224 -4.011 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 104 -10.629 -3.753 1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -10.937 -1.661 2.268 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -10.139 -1.375 0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -11.862 -0.981 0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -12.549 -3.508 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -13.538 -2.902 1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -12.929 -4.574 1.155 1.00 0.00 H new ATOM 879 N GLN A 105 -10.473 -4.813 -3.365 1.00 0.00 N ATOM 880 CA GLN A 105 -10.284 -6.123 -3.983 1.00 0.00 C ATOM 881 C GLN A 105 -8.820 -6.354 -4.364 1.00 0.00 C ATOM 882 O GLN A 105 -8.448 -7.451 -4.782 1.00 0.00 O ATOM 883 CB GLN A 105 -11.171 -6.255 -5.221 1.00 0.00 C ATOM 884 CG GLN A 105 -12.520 -6.896 -4.938 1.00 0.00 C ATOM 885 CD GLN A 105 -13.646 -5.882 -4.888 1.00 0.00 C ATOM 886 OE1 GLN A 105 -14.394 -5.817 -3.913 1.00 0.00 O ATOM 887 NE2 GLN A 105 -13.776 -5.088 -5.944 1.00 0.00 N ATOM 0 H GLN A 105 -10.922 -4.124 -3.968 1.00 0.00 H new ATOM 0 HA GLN A 105 -10.568 -6.881 -3.253 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -11.331 -5.266 -5.650 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -10.647 -6.847 -5.971 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -12.736 -7.636 -5.709 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -12.473 -7.429 -3.988 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -13.133 -5.177 -6.731 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -14.519 -4.389 -5.968 1.00 0.00 H new ATOM 896 N GLU A 106 -7.994 -5.321 -4.221 1.00 0.00 N ATOM 897 CA GLU A 106 -6.577 -5.426 -4.555 1.00 0.00 C ATOM 898 C GLU A 106 -5.804 -6.109 -3.433 1.00 0.00 C ATOM 899 O GLU A 106 -4.840 -6.834 -3.681 1.00 0.00 O ATOM 900 CB GLU A 106 -5.992 -4.038 -4.822 1.00 0.00 C ATOM 901 CG GLU A 106 -6.254 -3.527 -6.230 1.00 0.00 C ATOM 902 CD GLU A 106 -5.001 -3.500 -7.083 1.00 0.00 C ATOM 903 OE1 GLU A 106 -4.261 -2.496 -7.018 1.00 0.00 O ATOM 904 OE2 GLU A 106 -4.759 -4.482 -7.817 1.00 0.00 O ATOM 0 H GLU A 106 -8.280 -4.404 -3.877 1.00 0.00 H new ATOM 0 HA GLU A 106 -6.484 -6.032 -5.456 1.00 0.00 H new ATOM 0 HB2 GLU A 106 -6.411 -3.332 -4.105 1.00 0.00 H new ATOM 0 HB3 GLU A 106 -4.916 -4.067 -4.649 1.00 0.00 H new ATOM 0 HG2 GLU A 106 -7.001 -4.160 -6.709 1.00 0.00 H new ATOM 0 HG3 GLU A 106 -6.674 -2.523 -6.176 1.00 0.00 H new ATOM 911 N PHE A 107 -6.232 -5.874 -2.197 1.00 0.00 N ATOM 912 CA PHE A 107 -5.580 -6.467 -1.035 1.00 0.00 C ATOM 913 C PHE A 107 -6.574 -6.653 0.108 1.00 0.00 C ATOM 914 O PHE A 107 -7.635 -6.030 0.126 1.00 0.00 O ATOM 915 CB PHE A 107 -4.404 -5.599 -0.574 1.00 0.00 C ATOM 916 CG PHE A 107 -4.608 -4.126 -0.799 1.00 0.00 C ATOM 917 CD1 PHE A 107 -5.778 -3.506 -0.395 1.00 0.00 C ATOM 918 CD2 PHE A 107 -3.627 -3.363 -1.414 1.00 0.00 C ATOM 919 CE1 PHE A 107 -5.969 -2.153 -0.601 1.00 0.00 C ATOM 920 CE2 PHE A 107 -3.811 -2.011 -1.623 1.00 0.00 C ATOM 921 CZ PHE A 107 -4.984 -1.403 -1.216 1.00 0.00 C ATOM 0 H PHE A 107 -7.028 -5.277 -1.974 1.00 0.00 H new ATOM 0 HA PHE A 107 -5.199 -7.446 -1.326 1.00 0.00 H new ATOM 0 HB2 PHE A 107 -4.231 -5.774 0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 107 -3.503 -5.916 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 107 -6.551 -4.087 0.087 1.00 0.00 H new ATOM 0 HD2 PHE A 107 -2.708 -3.832 -1.733 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -6.887 -1.682 -0.282 1.00 0.00 H new ATOM 0 HE2 PHE A 107 -3.039 -1.429 -2.104 1.00 0.00 H new ATOM 0 HZ PHE A 107 -5.130 -0.345 -1.378 1.00 0.00 H new ATOM 931 N ASP A 108 -6.224 -7.516 1.057 1.00 0.00 N ATOM 932 CA ASP A 108 -7.092 -7.782 2.200 1.00 0.00 C ATOM 933 C ASP A 108 -6.335 -8.507 3.309 1.00 0.00 C ATOM 934 O ASP A 108 -6.536 -8.234 4.492 1.00 0.00 O ATOM 935 CB ASP A 108 -8.302 -8.612 1.766 1.00 0.00 C ATOM 936 CG ASP A 108 -9.579 -8.167 2.448 1.00 0.00 C ATOM 937 OD1 ASP A 108 -10.250 -7.257 1.918 1.00 0.00 O ATOM 938 OD2 ASP A 108 -9.912 -8.729 3.514 1.00 0.00 O ATOM 0 H ASP A 108 -5.350 -8.041 1.058 1.00 0.00 H new ATOM 0 HA ASP A 108 -7.436 -6.824 2.590 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -8.424 -8.535 0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -8.119 -9.663 1.992 1.00 0.00 H new ATOM 943 N GLU A 109 -5.465 -9.433 2.920 1.00 0.00 N ATOM 944 CA GLU A 109 -4.676 -10.202 3.880 1.00 0.00 C ATOM 945 C GLU A 109 -3.944 -9.282 4.854 1.00 0.00 C ATOM 946 O GLU A 109 -4.084 -8.061 4.797 1.00 0.00 O ATOM 947 CB GLU A 109 -3.670 -11.091 3.147 1.00 0.00 C ATOM 948 CG GLU A 109 -4.303 -11.992 2.101 1.00 0.00 C ATOM 949 CD GLU A 109 -3.483 -13.240 1.835 1.00 0.00 C ATOM 950 OE1 GLU A 109 -3.159 -13.956 2.806 1.00 0.00 O ATOM 951 OE2 GLU A 109 -3.166 -13.503 0.656 1.00 0.00 O ATOM 0 H GLU A 109 -5.287 -9.671 1.944 1.00 0.00 H new ATOM 0 HA GLU A 109 -5.360 -10.830 4.451 1.00 0.00 H new ATOM 0 HB2 GLU A 109 -2.923 -10.460 2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 109 -3.145 -11.708 3.876 1.00 0.00 H new ATOM 0 HG2 GLU A 109 -5.301 -12.281 2.431 1.00 0.00 H new ATOM 0 HG3 GLU A 109 -4.423 -11.435 1.172 1.00 0.00 H new ATOM 958 N ALA A 110 -3.164 -9.880 5.750 1.00 0.00 N ATOM 959 CA ALA A 110 -2.409 -9.121 6.740 1.00 0.00 C ATOM 960 C ALA A 110 -1.566 -8.032 6.082 1.00 0.00 C ATOM 961 O ALA A 110 -1.305 -6.989 6.680 1.00 0.00 O ATOM 962 CB ALA A 110 -1.525 -10.051 7.557 1.00 0.00 C ATOM 0 H ALA A 110 -3.039 -10.890 5.810 1.00 0.00 H new ATOM 0 HA ALA A 110 -3.123 -8.635 7.405 1.00 0.00 H new ATOM 0 HB1 ALA A 110 -0.967 -9.470 8.292 1.00 0.00 H new ATOM 0 HB2 ALA A 110 -2.146 -10.785 8.070 1.00 0.00 H new ATOM 0 HB3 ALA A 110 -0.827 -10.564 6.895 1.00 0.00 H new ATOM 968 N LYS A 111 -1.145 -8.283 4.847 1.00 0.00 N ATOM 969 CA LYS A 111 -0.332 -7.324 4.109 1.00 0.00 C ATOM 970 C LYS A 111 -1.113 -6.041 3.843 1.00 0.00 C ATOM 971 O LYS A 111 -2.031 -6.020 3.022 1.00 0.00 O ATOM 972 CB LYS A 111 0.138 -7.931 2.786 1.00 0.00 C ATOM 973 CG LYS A 111 1.139 -9.061 2.959 1.00 0.00 C ATOM 974 CD LYS A 111 1.122 -10.008 1.769 1.00 0.00 C ATOM 975 CE LYS A 111 2.524 -10.462 1.396 1.00 0.00 C ATOM 976 NZ LYS A 111 2.506 -11.711 0.585 1.00 0.00 N ATOM 0 H LYS A 111 -1.353 -9.141 4.337 1.00 0.00 H new ATOM 0 HA LYS A 111 0.539 -7.080 4.718 1.00 0.00 H new ATOM 0 HB2 LYS A 111 -0.728 -8.304 2.239 1.00 0.00 H new ATOM 0 HB3 LYS A 111 0.588 -7.148 2.176 1.00 0.00 H new ATOM 0 HG2 LYS A 111 2.140 -8.646 3.081 1.00 0.00 H new ATOM 0 HG3 LYS A 111 0.910 -9.615 3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 111 0.508 -10.877 2.004 1.00 0.00 H new ATOM 0 HD3 LYS A 111 0.660 -9.512 0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 111 3.024 -9.672 0.835 1.00 0.00 H new ATOM 0 HE3 LYS A 111 3.106 -10.626 2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 3.141 -12.414 1.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 1.538 -12.091 0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 2.826 -11.502 -0.382 1.00 0.00 H new ATOM 990 N ARG A 112 -0.741 -4.974 4.541 1.00 0.00 N ATOM 991 CA ARG A 112 -1.406 -3.685 4.381 1.00 0.00 C ATOM 992 C ARG A 112 -0.683 -2.825 3.348 1.00 0.00 C ATOM 993 O ARG A 112 -0.398 -1.653 3.588 1.00 0.00 O ATOM 994 CB ARG A 112 -1.469 -2.951 5.722 1.00 0.00 C ATOM 995 CG ARG A 112 -2.023 -3.801 6.855 1.00 0.00 C ATOM 996 CD ARG A 112 -1.101 -3.792 8.065 1.00 0.00 C ATOM 997 NE ARG A 112 -0.648 -2.443 8.399 1.00 0.00 N ATOM 998 CZ ARG A 112 0.414 -2.185 9.158 1.00 0.00 C ATOM 999 NH1 ARG A 112 1.135 -3.178 9.665 1.00 0.00 N ATOM 1000 NH2 ARG A 112 0.757 -0.930 9.411 1.00 0.00 N ATOM 0 H ARG A 112 0.017 -4.975 5.223 1.00 0.00 H new ATOM 0 HA ARG A 112 -2.421 -3.868 4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 112 -0.468 -2.612 5.989 1.00 0.00 H new ATOM 0 HB3 ARG A 112 -2.088 -2.061 5.611 1.00 0.00 H new ATOM 0 HG2 ARG A 112 -3.006 -3.428 7.143 1.00 0.00 H new ATOM 0 HG3 ARG A 112 -2.160 -4.825 6.509 1.00 0.00 H new ATOM 0 HD2 ARG A 112 -1.622 -4.222 8.921 1.00 0.00 H new ATOM 0 HD3 ARG A 112 -0.237 -4.426 7.867 1.00 0.00 H new ATOM 0 HE ARG A 112 -1.177 -1.653 8.029 1.00 0.00 H new ATOM 0 HH11 ARG A 112 0.876 -4.146 9.473 1.00 0.00 H new ATOM 0 HH12 ARG A 112 1.948 -2.973 10.246 1.00 0.00 H new ATOM 0 HH21 ARG A 112 0.207 -0.163 9.024 1.00 0.00 H new ATOM 0 HH22 ARG A 112 1.571 -0.731 9.993 1.00 0.00 H new ATOM 1014 N SER A 113 -0.389 -3.419 2.197 1.00 0.00 N ATOM 1015 CA SER A 113 0.302 -2.712 1.124 1.00 0.00 C ATOM 1016 C SER A 113 -0.047 -3.308 -0.236 1.00 0.00 C ATOM 1017 O SER A 113 -0.967 -4.118 -0.353 1.00 0.00 O ATOM 1018 CB SER A 113 1.816 -2.764 1.345 1.00 0.00 C ATOM 1019 OG SER A 113 2.127 -2.888 2.721 1.00 0.00 O ATOM 0 H SER A 113 -0.618 -4.389 1.982 1.00 0.00 H new ATOM 0 HA SER A 113 -0.026 -1.672 1.138 1.00 0.00 H new ATOM 0 HB2 SER A 113 2.238 -3.606 0.796 1.00 0.00 H new ATOM 0 HB3 SER A 113 2.276 -1.860 0.945 1.00 0.00 H new ATOM 0 HG SER A 113 3.100 -2.921 2.835 1.00 0.00 H new ATOM 1025 N CYS A 114 0.696 -2.901 -1.260 1.00 0.00 N ATOM 1026 CA CYS A 114 0.469 -3.392 -2.615 1.00 0.00 C ATOM 1027 C CYS A 114 1.092 -4.772 -2.804 1.00 0.00 C ATOM 1028 O CYS A 114 2.194 -5.037 -2.322 1.00 0.00 O ATOM 1029 CB CYS A 114 1.056 -2.411 -3.630 1.00 0.00 C ATOM 1030 SG CYS A 114 0.099 -2.250 -5.153 1.00 0.00 S ATOM 0 H CYS A 114 1.461 -2.232 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 114 -0.606 -3.476 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS A 114 1.139 -1.430 -3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 114 2.067 -2.730 -3.883 1.00 0.00 H new ATOM 0 HG CYS A 114 0.680 -1.396 -5.942 1.00 0.00 H new ATOM 1035 N ARG A 115 0.381 -5.645 -3.509 1.00 0.00 N ATOM 1036 CA ARG A 115 0.868 -6.997 -3.762 1.00 0.00 C ATOM 1037 C ARG A 115 1.537 -7.093 -5.131 1.00 0.00 C ATOM 1038 O ARG A 115 1.650 -8.177 -5.702 1.00 0.00 O ATOM 1039 CB ARG A 115 -0.285 -8.001 -3.674 1.00 0.00 C ATOM 1040 CG ARG A 115 0.169 -9.423 -3.384 1.00 0.00 C ATOM 1041 CD ARG A 115 -0.792 -10.133 -2.444 1.00 0.00 C ATOM 1042 NE ARG A 115 -0.984 -11.534 -2.812 1.00 0.00 N ATOM 1043 CZ ARG A 115 -0.054 -12.475 -2.663 1.00 0.00 C ATOM 1044 NH1 ARG A 115 1.133 -12.170 -2.155 1.00 0.00 N ATOM 1045 NH2 ARG A 115 -0.313 -13.724 -3.022 1.00 0.00 N ATOM 0 H ARG A 115 -0.532 -5.442 -3.915 1.00 0.00 H new ATOM 0 HA ARG A 115 1.610 -7.235 -3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 115 -0.975 -7.682 -2.893 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.839 -7.989 -4.613 1.00 0.00 H new ATOM 0 HG2 ARG A 115 0.244 -9.980 -4.318 1.00 0.00 H new ATOM 0 HG3 ARG A 115 1.165 -9.405 -2.942 1.00 0.00 H new ATOM 0 HD2 ARG A 115 -0.411 -10.075 -1.424 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -1.754 -9.621 -2.454 1.00 0.00 H new ATOM 0 HE ARG A 115 -1.884 -11.807 -3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 115 1.337 -11.210 -1.876 1.00 0.00 H new ATOM 0 HH12 ARG A 115 1.842 -12.895 -2.043 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -1.224 -13.964 -3.412 1.00 0.00 H new ATOM 0 HH22 ARG A 115 0.399 -14.445 -2.908 1.00 0.00 H new ATOM 1059 N ARG A 116 1.981 -5.952 -5.653 1.00 0.00 N ATOM 1060 CA ARG A 116 2.639 -5.912 -6.953 1.00 0.00 C ATOM 1061 C ARG A 116 4.144 -6.094 -6.808 1.00 0.00 C ATOM 1062 O ARG A 116 4.706 -7.095 -7.252 1.00 0.00 O ATOM 1063 CB ARG A 116 2.339 -4.587 -7.659 1.00 0.00 C ATOM 1064 CG ARG A 116 2.769 -4.565 -9.117 1.00 0.00 C ATOM 1065 CD ARG A 116 1.771 -5.295 -10.002 1.00 0.00 C ATOM 1066 NE ARG A 116 2.208 -6.653 -10.316 1.00 0.00 N ATOM 1067 CZ ARG A 116 1.397 -7.609 -10.760 1.00 0.00 C ATOM 1068 NH1 ARG A 116 0.106 -7.361 -10.944 1.00 0.00 N ATOM 1069 NH2 ARG A 116 1.876 -8.818 -11.021 1.00 0.00 N ATOM 0 H ARG A 116 1.896 -5.045 -5.195 1.00 0.00 H new ATOM 0 HA ARG A 116 2.249 -6.733 -7.554 1.00 0.00 H new ATOM 0 HB2 ARG A 116 1.269 -4.388 -7.601 1.00 0.00 H new ATOM 0 HB3 ARG A 116 2.843 -3.779 -7.128 1.00 0.00 H new ATOM 0 HG2 ARG A 116 2.868 -3.533 -9.453 1.00 0.00 H new ATOM 0 HG3 ARG A 116 3.751 -5.028 -9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 116 0.803 -5.332 -9.502 1.00 0.00 H new ATOM 0 HD3 ARG A 116 1.631 -4.736 -10.927 1.00 0.00 H new ATOM 0 HE ARG A 116 3.194 -6.882 -10.187 1.00 0.00 H new ATOM 0 HH11 ARG A 116 -0.269 -6.433 -10.745 1.00 0.00 H new ATOM 0 HH12 ARG A 116 -0.511 -8.098 -11.285 1.00 0.00 H new ATOM 0 HH21 ARG A 116 2.867 -9.015 -10.881 1.00 0.00 H new ATOM 0 HH22 ARG A 116 1.253 -9.551 -11.361 1.00 0.00 H new ATOM 1083 N ARG A 117 4.788 -5.119 -6.184 1.00 0.00 N ATOM 1084 CA ARG A 117 6.230 -5.161 -5.975 1.00 0.00 C ATOM 1085 C ARG A 117 6.563 -5.600 -4.552 1.00 0.00 C ATOM 1086 O ARG A 117 7.586 -6.241 -4.313 1.00 0.00 O ATOM 1087 CB ARG A 117 6.848 -3.789 -6.256 1.00 0.00 C ATOM 1088 CG ARG A 117 8.202 -3.860 -6.938 1.00 0.00 C ATOM 1089 CD ARG A 117 8.797 -2.476 -7.139 1.00 0.00 C ATOM 1090 NE ARG A 117 8.548 -1.961 -8.483 1.00 0.00 N ATOM 1091 CZ ARG A 117 9.249 -2.320 -9.557 1.00 0.00 C ATOM 1092 NH1 ARG A 117 10.240 -3.195 -9.449 1.00 0.00 N ATOM 1093 NH2 ARG A 117 8.955 -1.805 -10.743 1.00 0.00 N ATOM 0 H ARG A 117 4.334 -4.285 -5.812 1.00 0.00 H new ATOM 0 HA ARG A 117 6.650 -5.890 -6.668 1.00 0.00 H new ATOM 0 HB2 ARG A 117 6.165 -3.214 -6.881 1.00 0.00 H new ATOM 0 HB3 ARG A 117 6.952 -3.247 -5.316 1.00 0.00 H new ATOM 0 HG2 ARG A 117 8.881 -4.466 -6.338 1.00 0.00 H new ATOM 0 HG3 ARG A 117 8.099 -4.357 -7.903 1.00 0.00 H new ATOM 0 HD2 ARG A 117 8.375 -1.790 -6.404 1.00 0.00 H new ATOM 0 HD3 ARG A 117 9.871 -2.514 -6.959 1.00 0.00 H new ATOM 0 HE ARG A 117 7.793 -1.287 -8.606 1.00 0.00 H new ATOM 0 HH11 ARG A 117 10.469 -3.597 -8.540 1.00 0.00 H new ATOM 0 HH12 ARG A 117 10.773 -3.466 -10.275 1.00 0.00 H new ATOM 0 HH21 ARG A 117 8.192 -1.134 -10.833 1.00 0.00 H new ATOM 0 HH22 ARG A 117 9.492 -2.080 -11.566 1.00 0.00 H new ATOM 1107 N LEU A 118 5.691 -5.251 -3.612 1.00 0.00 N ATOM 1108 CA LEU A 118 5.894 -5.609 -2.211 1.00 0.00 C ATOM 1109 C LEU A 118 5.971 -7.122 -2.043 1.00 0.00 C ATOM 1110 O LEU A 118 6.810 -7.633 -1.301 1.00 0.00 O ATOM 1111 CB LEU A 118 4.763 -5.044 -1.350 1.00 0.00 C ATOM 1112 CG LEU A 118 5.188 -4.546 0.031 1.00 0.00 C ATOM 1113 CD1 LEU A 118 5.647 -5.707 0.899 1.00 0.00 C ATOM 1114 CD2 LEU A 118 6.288 -3.503 -0.094 1.00 0.00 C ATOM 0 H LEU A 118 4.838 -4.722 -3.793 1.00 0.00 H new ATOM 0 HA LEU A 118 6.840 -5.177 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 118 4.294 -4.220 -1.888 1.00 0.00 H new ATOM 0 HB3 LEU A 118 4.003 -5.815 -1.223 1.00 0.00 H new ATOM 0 HG LEU A 118 4.326 -4.080 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 118 5.946 -5.333 1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 118 4.830 -6.419 1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 118 6.495 -6.202 0.426 1.00 0.00 H new ATOM 0 HD21 LEU A 118 6.578 -3.160 0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 118 7.152 -3.943 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 118 5.923 -2.658 -0.678 1.00 0.00 H new ATOM 1126 N ALA A 119 5.089 -7.837 -2.737 1.00 0.00 N ATOM 1127 CA ALA A 119 5.059 -9.292 -2.664 1.00 0.00 C ATOM 1128 C ALA A 119 6.328 -9.897 -3.254 1.00 0.00 C ATOM 1129 O ALA A 119 7.188 -10.393 -2.525 1.00 0.00 O ATOM 1130 CB ALA A 119 3.831 -9.829 -3.385 1.00 0.00 C ATOM 0 H ALA A 119 4.387 -7.431 -3.355 1.00 0.00 H new ATOM 0 HA ALA A 119 5.006 -9.579 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 119 3.820 -10.917 -3.324 1.00 0.00 H new ATOM 0 HB2 ALA A 119 2.931 -9.430 -2.917 1.00 0.00 H new ATOM 0 HB3 ALA A 119 3.861 -9.525 -4.431 1.00 0.00 H new