USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 471 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.057 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.58 K(o=-2.6,f=-5.5!) USER MOD Single : A 12 MET CE :methyl -126:sc= -0.108 (180deg=-0.192) USER MOD Single : A 17 HIS : no HE2:sc= -10.6! C(o=-11!,f=-12!) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 20 MET CE :methyl 162:sc= -3.69 (180deg=-6.12!) USER MOD Single : A 22 ASN : amide:sc= -0.0108 K(o=-0.011,f=-1.4!) USER MOD Single : A 23 GLN : amide:sc=-0.00851 X(o=-0.0085,f=-0.076) USER MOD Single : A 30 CYS SG : rot 143:sc= 1.29 USER MOD Single : A 34 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.54) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.287 K(o=-0.29,f=-3.1!) USER MOD Single : A 40 GLN : amide:sc= -0.0569 K(o=-0.057,f=-1.4) USER MOD Single : A 43 HIS : no HE2:sc= -1.7! C(o=-1.7!,f=-4!) USER MOD Single : A 45 GLN : amide:sc= -2.62 K(o=-2.6,f=-0.85) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 72:sc= 0.485 USER MOD Single : A 52 THR OG1 : rot 78:sc= 0.00632 USER MOD Single : A 55 GLN : amide:sc= -0.0967 X(o=-0.097,f=-0.11) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= -0.0557 X(o=-0.056,f=-0.47) USER MOD Single : A 61 ASN : amide:sc= -0.343 X(o=-0.34,f=-0.3) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 63 HIS : no HE2:sc=0.000422 X(o=0.00042,f=-0.28) USER MOD Single : A 64 HIS : no HD1:sc= -0.0909 X(o=-0.091,f=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 66 HIS : no HD1:sc= -0.569 X(o=-0.57,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.220 -28.398 -19.706 1.00 0.00 N ATOM 2 CA GLY A 1 9.509 -27.879 -19.280 1.00 0.00 C ATOM 3 C GLY A 1 9.551 -26.354 -19.393 1.00 0.00 C ATOM 4 O GLY A 1 8.516 -25.694 -19.318 1.00 0.00 O ATOM 0 H1 GLY A 1 7.860 -29.062 -18.991 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.549 -27.612 -19.817 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.328 -28.892 -20.615 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.702 -28.176 -18.249 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.300 -28.314 -19.891 1.00 0.00 H new ATOM 8 N SER A 2 10.759 -25.839 -19.571 1.00 0.00 N ATOM 9 CA SER A 2 10.949 -24.404 -19.694 1.00 0.00 C ATOM 10 C SER A 2 11.529 -24.069 -21.070 1.00 0.00 C ATOM 11 O SER A 2 11.988 -24.957 -21.787 1.00 0.00 O ATOM 12 CB SER A 2 11.864 -23.872 -18.589 1.00 0.00 C ATOM 13 OG SER A 2 11.151 -23.616 -17.383 1.00 0.00 O ATOM 0 H SER A 2 11.615 -26.390 -19.633 1.00 0.00 H new ATOM 0 HA SER A 2 9.978 -23.921 -19.588 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.656 -24.595 -18.395 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.345 -22.954 -18.927 1.00 0.00 H new ATOM 0 HG SER A 2 11.770 -23.280 -16.702 1.00 0.00 H new ATOM 19 N SER A 3 11.489 -22.786 -21.398 1.00 0.00 N ATOM 20 CA SER A 3 12.005 -22.324 -22.675 1.00 0.00 C ATOM 21 C SER A 3 12.641 -20.941 -22.513 1.00 0.00 C ATOM 22 O SER A 3 12.335 -20.221 -21.564 1.00 0.00 O ATOM 23 CB SER A 3 10.900 -22.278 -23.732 1.00 0.00 C ATOM 24 OG SER A 3 11.386 -22.619 -25.027 1.00 0.00 O ATOM 0 H SER A 3 11.107 -22.052 -20.801 1.00 0.00 H new ATOM 0 HA SER A 3 12.764 -23.030 -23.012 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.102 -22.965 -23.452 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.466 -21.279 -23.759 1.00 0.00 H new ATOM 0 HG SER A 3 10.650 -22.580 -25.673 1.00 0.00 H new ATOM 30 N GLY A 4 13.515 -20.613 -23.453 1.00 0.00 N ATOM 31 CA GLY A 4 14.196 -19.330 -23.427 1.00 0.00 C ATOM 32 C GLY A 4 14.852 -19.030 -24.776 1.00 0.00 C ATOM 33 O GLY A 4 15.324 -19.939 -25.457 1.00 0.00 O ATOM 0 H GLY A 4 13.767 -21.214 -24.238 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.485 -18.542 -23.181 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.953 -19.332 -22.643 1.00 0.00 H new ATOM 37 N SER A 5 14.860 -17.751 -25.122 1.00 0.00 N ATOM 38 CA SER A 5 15.450 -17.319 -26.378 1.00 0.00 C ATOM 39 C SER A 5 16.737 -16.536 -26.109 1.00 0.00 C ATOM 40 O SER A 5 17.574 -16.388 -26.998 1.00 0.00 O ATOM 41 CB SER A 5 14.468 -16.466 -27.183 1.00 0.00 C ATOM 42 OG SER A 5 13.913 -15.410 -26.403 1.00 0.00 O ATOM 0 H SER A 5 14.467 -17.000 -24.555 1.00 0.00 H new ATOM 0 HA SER A 5 15.687 -18.205 -26.967 1.00 0.00 H new ATOM 0 HB2 SER A 5 14.979 -16.046 -28.050 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.665 -17.098 -27.561 1.00 0.00 H new ATOM 0 HG SER A 5 13.293 -14.888 -26.953 1.00 0.00 H new ATOM 48 N SER A 6 16.854 -16.055 -24.880 1.00 0.00 N ATOM 49 CA SER A 6 18.024 -15.291 -24.484 1.00 0.00 C ATOM 50 C SER A 6 17.992 -15.028 -22.977 1.00 0.00 C ATOM 51 O SER A 6 18.824 -15.547 -22.235 1.00 0.00 O ATOM 52 CB SER A 6 18.105 -13.969 -25.251 1.00 0.00 C ATOM 53 OG SER A 6 19.448 -13.511 -25.385 1.00 0.00 O ATOM 0 H SER A 6 16.157 -16.180 -24.145 1.00 0.00 H new ATOM 0 HA SER A 6 18.911 -15.876 -24.726 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.665 -14.096 -26.240 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.514 -13.213 -24.734 1.00 0.00 H new ATOM 0 HG SER A 6 19.457 -12.666 -25.881 1.00 0.00 H new ATOM 59 N GLY A 7 17.022 -14.222 -22.570 1.00 0.00 N ATOM 60 CA GLY A 7 16.871 -13.884 -21.165 1.00 0.00 C ATOM 61 C GLY A 7 15.405 -13.610 -20.821 1.00 0.00 C ATOM 62 O GLY A 7 14.762 -12.773 -21.453 1.00 0.00 O ATOM 0 H GLY A 7 16.333 -13.793 -23.188 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.246 -14.701 -20.548 1.00 0.00 H new ATOM 0 HA3 GLY A 7 17.473 -13.006 -20.932 1.00 0.00 H new ATOM 66 N MET A 8 14.920 -14.332 -19.822 1.00 0.00 N ATOM 67 CA MET A 8 13.542 -14.177 -19.387 1.00 0.00 C ATOM 68 C MET A 8 13.158 -12.699 -19.298 1.00 0.00 C ATOM 69 O MET A 8 14.026 -11.832 -19.212 1.00 0.00 O ATOM 70 CB MET A 8 13.362 -14.835 -18.018 1.00 0.00 C ATOM 71 CG MET A 8 12.441 -16.054 -18.112 1.00 0.00 C ATOM 72 SD MET A 8 11.295 -16.060 -16.744 1.00 0.00 S ATOM 73 CE MET A 8 11.135 -17.818 -16.482 1.00 0.00 C ATOM 0 H MET A 8 15.456 -15.026 -19.301 1.00 0.00 H new ATOM 0 HA MET A 8 12.893 -14.658 -20.119 1.00 0.00 H new ATOM 0 HB2 MET A 8 14.333 -15.138 -17.626 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.945 -14.113 -17.316 1.00 0.00 H new ATOM 0 HG2 MET A 8 11.894 -16.035 -19.055 1.00 0.00 H new ATOM 0 HG3 MET A 8 13.033 -16.969 -18.105 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.449 -18.002 -15.655 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.747 -18.287 -17.386 1.00 0.00 H new ATOM 0 HE3 MET A 8 12.111 -18.241 -16.244 1.00 0.00 H new ATOM 83 N SER A 9 11.856 -12.457 -19.322 1.00 0.00 N ATOM 84 CA SER A 9 11.346 -11.098 -19.245 1.00 0.00 C ATOM 85 C SER A 9 11.748 -10.463 -17.913 1.00 0.00 C ATOM 86 O SER A 9 11.932 -11.163 -16.918 1.00 0.00 O ATOM 87 CB SER A 9 9.825 -11.071 -19.409 1.00 0.00 C ATOM 88 OG SER A 9 9.387 -9.927 -20.138 1.00 0.00 O ATOM 0 H SER A 9 11.139 -13.179 -19.394 1.00 0.00 H new ATOM 0 HA SER A 9 11.783 -10.522 -20.061 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.500 -11.975 -19.923 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.354 -11.077 -18.426 1.00 0.00 H new ATOM 0 HG SER A 9 8.411 -9.947 -20.223 1.00 0.00 H new ATOM 94 N VAL A 10 11.872 -9.144 -17.936 1.00 0.00 N ATOM 95 CA VAL A 10 12.249 -8.407 -16.742 1.00 0.00 C ATOM 96 C VAL A 10 11.185 -7.348 -16.445 1.00 0.00 C ATOM 97 O VAL A 10 10.432 -6.953 -17.333 1.00 0.00 O ATOM 98 CB VAL A 10 13.650 -7.816 -16.912 1.00 0.00 C ATOM 99 CG1 VAL A 10 14.692 -8.920 -17.101 1.00 0.00 C ATOM 100 CG2 VAL A 10 13.687 -6.821 -18.075 1.00 0.00 C ATOM 0 H VAL A 10 11.718 -8.567 -18.763 1.00 0.00 H new ATOM 0 HA VAL A 10 12.295 -9.073 -15.880 1.00 0.00 H new ATOM 0 HB VAL A 10 13.899 -7.275 -15.999 1.00 0.00 H new ATOM 0 HG11 VAL A 10 15.679 -8.472 -17.220 1.00 0.00 H new ATOM 0 HG12 VAL A 10 14.692 -9.573 -16.228 1.00 0.00 H new ATOM 0 HG13 VAL A 10 14.448 -9.502 -17.990 1.00 0.00 H new ATOM 0 HG21 VAL A 10 14.694 -6.415 -18.175 1.00 0.00 H new ATOM 0 HG22 VAL A 10 13.408 -7.329 -18.998 1.00 0.00 H new ATOM 0 HG23 VAL A 10 12.986 -6.009 -17.882 1.00 0.00 H new ATOM 110 N ASN A 11 11.157 -6.919 -15.191 1.00 0.00 N ATOM 111 CA ASN A 11 10.198 -5.913 -14.766 1.00 0.00 C ATOM 112 C ASN A 11 10.590 -5.395 -13.381 1.00 0.00 C ATOM 113 O ASN A 11 10.904 -6.179 -12.487 1.00 0.00 O ATOM 114 CB ASN A 11 8.789 -6.502 -14.669 1.00 0.00 C ATOM 115 CG ASN A 11 8.058 -6.397 -16.008 1.00 0.00 C ATOM 116 OD1 ASN A 11 8.446 -5.661 -16.901 1.00 0.00 O ATOM 117 ND2 ASN A 11 6.980 -7.171 -16.098 1.00 0.00 N ATOM 0 H ASN A 11 11.783 -7.250 -14.456 1.00 0.00 H new ATOM 0 HA ASN A 11 10.203 -5.109 -15.502 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.848 -7.547 -14.364 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.223 -5.976 -13.900 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.423 -7.172 -16.952 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.711 -7.764 -15.313 1.00 0.00 H new ATOM 124 N MET A 12 10.559 -4.077 -13.247 1.00 0.00 N ATOM 125 CA MET A 12 10.908 -3.445 -11.986 1.00 0.00 C ATOM 126 C MET A 12 9.660 -3.184 -11.141 1.00 0.00 C ATOM 127 O MET A 12 9.587 -3.606 -9.988 1.00 0.00 O ATOM 128 CB MET A 12 11.625 -2.121 -12.260 1.00 0.00 C ATOM 129 CG MET A 12 12.713 -1.861 -11.215 1.00 0.00 C ATOM 130 SD MET A 12 12.445 -0.277 -10.437 1.00 0.00 S ATOM 131 CE MET A 12 11.443 -0.779 -9.048 1.00 0.00 C ATOM 0 H MET A 12 10.298 -3.430 -13.991 1.00 0.00 H new ATOM 0 HA MET A 12 11.565 -4.117 -11.433 1.00 0.00 H new ATOM 0 HB2 MET A 12 12.069 -2.143 -13.255 1.00 0.00 H new ATOM 0 HB3 MET A 12 10.904 -1.304 -12.251 1.00 0.00 H new ATOM 0 HG2 MET A 12 12.704 -2.651 -10.464 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.695 -1.882 -11.687 1.00 0.00 H new ATOM 0 HE1 MET A 12 10.520 -0.199 -9.037 1.00 0.00 H new ATOM 0 HE2 MET A 12 11.205 -1.839 -9.136 1.00 0.00 H new ATOM 0 HE3 MET A 12 11.992 -0.606 -8.122 1.00 0.00 H new ATOM 141 N ASP A 13 8.708 -2.489 -11.747 1.00 0.00 N ATOM 142 CA ASP A 13 7.467 -2.166 -11.064 1.00 0.00 C ATOM 143 C ASP A 13 6.864 -3.446 -10.480 1.00 0.00 C ATOM 144 O ASP A 13 6.573 -3.511 -9.286 1.00 0.00 O ATOM 145 CB ASP A 13 6.447 -1.562 -12.031 1.00 0.00 C ATOM 146 CG ASP A 13 6.765 -0.141 -12.501 1.00 0.00 C ATOM 147 OD1 ASP A 13 7.920 0.070 -12.929 1.00 0.00 O ATOM 148 OD2 ASP A 13 5.845 0.702 -12.422 1.00 0.00 O ATOM 0 H ASP A 13 8.771 -2.141 -12.704 1.00 0.00 H new ATOM 0 HA ASP A 13 7.692 -1.443 -10.279 1.00 0.00 H new ATOM 0 HB2 ASP A 13 6.370 -2.209 -12.905 1.00 0.00 H new ATOM 0 HB3 ASP A 13 5.469 -1.559 -11.549 1.00 0.00 H new ATOM 153 N GLU A 14 6.693 -4.431 -11.349 1.00 0.00 N ATOM 154 CA GLU A 14 6.130 -5.705 -10.934 1.00 0.00 C ATOM 155 C GLU A 14 6.884 -6.248 -9.718 1.00 0.00 C ATOM 156 O GLU A 14 6.286 -6.495 -8.672 1.00 0.00 O ATOM 157 CB GLU A 14 6.148 -6.713 -12.085 1.00 0.00 C ATOM 158 CG GLU A 14 4.771 -7.353 -12.274 1.00 0.00 C ATOM 159 CD GLU A 14 4.119 -6.877 -13.574 1.00 0.00 C ATOM 160 OE1 GLU A 14 4.648 -7.249 -14.644 1.00 0.00 O ATOM 161 OE2 GLU A 14 3.106 -6.153 -13.468 1.00 0.00 O ATOM 0 H GLU A 14 6.934 -4.373 -12.338 1.00 0.00 H new ATOM 0 HA GLU A 14 5.090 -5.545 -10.650 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.451 -6.214 -13.006 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.888 -7.487 -11.884 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.869 -8.438 -12.289 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.130 -7.102 -11.429 1.00 0.00 H new ATOM 168 N LEU A 15 8.186 -6.418 -9.896 1.00 0.00 N ATOM 169 CA LEU A 15 9.027 -6.927 -8.827 1.00 0.00 C ATOM 170 C LEU A 15 8.713 -6.173 -7.533 1.00 0.00 C ATOM 171 O LEU A 15 8.183 -6.751 -6.586 1.00 0.00 O ATOM 172 CB LEU A 15 10.502 -6.867 -9.231 1.00 0.00 C ATOM 173 CG LEU A 15 11.339 -8.104 -8.897 1.00 0.00 C ATOM 174 CD1 LEU A 15 11.134 -9.203 -9.941 1.00 0.00 C ATOM 175 CD2 LEU A 15 12.816 -7.738 -8.733 1.00 0.00 C ATOM 0 H LEU A 15 8.679 -6.212 -10.765 1.00 0.00 H new ATOM 0 HA LEU A 15 8.813 -7.980 -8.643 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.557 -6.695 -10.306 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.956 -6.003 -8.746 1.00 0.00 H new ATOM 0 HG LEU A 15 10.997 -8.500 -7.941 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.740 -10.071 -9.680 1.00 0.00 H new ATOM 0 HD12 LEU A 15 10.083 -9.489 -9.966 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.433 -8.833 -10.922 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.389 -8.635 -8.496 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.189 -7.304 -9.661 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.924 -7.014 -7.925 1.00 0.00 H new ATOM 187 N ARG A 16 9.053 -4.892 -7.535 1.00 0.00 N ATOM 188 CA ARG A 16 8.814 -4.053 -6.374 1.00 0.00 C ATOM 189 C ARG A 16 7.467 -4.400 -5.736 1.00 0.00 C ATOM 190 O ARG A 16 7.408 -4.772 -4.565 1.00 0.00 O ATOM 191 CB ARG A 16 8.824 -2.571 -6.754 1.00 0.00 C ATOM 192 CG ARG A 16 9.034 -1.690 -5.521 1.00 0.00 C ATOM 193 CD ARG A 16 7.706 -1.406 -4.816 1.00 0.00 C ATOM 194 NE ARG A 16 7.557 0.047 -4.581 1.00 0.00 N ATOM 195 CZ ARG A 16 7.379 0.951 -5.554 1.00 0.00 C ATOM 196 NH1 ARG A 16 7.327 0.557 -6.834 1.00 0.00 N ATOM 197 NH2 ARG A 16 7.254 2.250 -5.248 1.00 0.00 N ATOM 0 H ARG A 16 9.492 -4.415 -8.323 1.00 0.00 H new ATOM 0 HA ARG A 16 9.616 -4.239 -5.660 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.616 -2.383 -7.479 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.882 -2.309 -7.236 1.00 0.00 H new ATOM 0 HG2 ARG A 16 9.718 -2.183 -4.830 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.501 -0.750 -5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.878 -1.771 -5.423 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.667 -1.942 -3.868 1.00 0.00 H new ATOM 0 HE ARG A 16 7.592 0.382 -3.618 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.423 -0.431 -7.068 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.191 1.245 -7.574 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.294 2.551 -4.274 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.119 2.938 -5.989 1.00 0.00 H new ATOM 211 N HIS A 17 6.419 -4.266 -6.535 1.00 0.00 N ATOM 212 CA HIS A 17 5.076 -4.560 -6.063 1.00 0.00 C ATOM 213 C HIS A 17 5.089 -5.861 -5.258 1.00 0.00 C ATOM 214 O HIS A 17 4.841 -5.853 -4.054 1.00 0.00 O ATOM 215 CB HIS A 17 4.086 -4.594 -7.229 1.00 0.00 C ATOM 216 CG HIS A 17 2.994 -5.626 -7.078 1.00 0.00 C ATOM 217 ND1 HIS A 17 2.383 -6.236 -8.159 1.00 0.00 N ATOM 218 CD2 HIS A 17 2.411 -6.149 -5.961 1.00 0.00 C ATOM 219 CE1 HIS A 17 1.475 -7.085 -7.703 1.00 0.00 C ATOM 220 NE2 HIS A 17 1.493 -7.030 -6.340 1.00 0.00 N ATOM 0 H HIS A 17 6.472 -3.958 -7.506 1.00 0.00 H new ATOM 0 HA HIS A 17 4.738 -3.765 -5.398 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.630 -3.610 -7.333 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.633 -4.791 -8.151 1.00 0.00 H new ATOM 0 HD1 HIS A 17 2.596 -6.061 -9.141 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.655 -5.890 -4.941 1.00 0.00 H new ATOM 0 HE1 HIS A 17 0.833 -7.711 -8.305 1.00 0.00 H new ATOM 228 N GLN A 18 5.381 -6.949 -5.957 1.00 0.00 N ATOM 229 CA GLN A 18 5.430 -8.255 -5.322 1.00 0.00 C ATOM 230 C GLN A 18 6.189 -8.173 -3.996 1.00 0.00 C ATOM 231 O GLN A 18 5.658 -8.541 -2.949 1.00 0.00 O ATOM 232 CB GLN A 18 6.061 -9.293 -6.252 1.00 0.00 C ATOM 233 CG GLN A 18 5.298 -10.618 -6.193 1.00 0.00 C ATOM 234 CD GLN A 18 5.920 -11.651 -7.135 1.00 0.00 C ATOM 235 OE1 GLN A 18 6.570 -11.324 -8.114 1.00 0.00 O ATOM 236 NE2 GLN A 18 5.685 -12.913 -6.785 1.00 0.00 N ATOM 0 H GLN A 18 5.586 -6.952 -6.956 1.00 0.00 H new ATOM 0 HA GLN A 18 4.409 -8.575 -5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.064 -8.916 -7.275 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.101 -9.455 -5.969 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.305 -11.001 -5.172 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.255 -10.454 -6.465 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.132 -13.117 -5.952 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.058 -13.677 -7.349 1.00 0.00 H new ATOM 245 N VAL A 19 7.419 -7.688 -4.084 1.00 0.00 N ATOM 246 CA VAL A 19 8.256 -7.553 -2.904 1.00 0.00 C ATOM 247 C VAL A 19 7.464 -6.849 -1.800 1.00 0.00 C ATOM 248 O VAL A 19 7.374 -7.350 -0.680 1.00 0.00 O ATOM 249 CB VAL A 19 9.554 -6.829 -3.264 1.00 0.00 C ATOM 250 CG1 VAL A 19 10.363 -6.496 -2.008 1.00 0.00 C ATOM 251 CG2 VAL A 19 10.387 -7.652 -4.249 1.00 0.00 C ATOM 0 H VAL A 19 7.856 -7.384 -4.954 1.00 0.00 H new ATOM 0 HA VAL A 19 8.542 -8.534 -2.524 1.00 0.00 H new ATOM 0 HB VAL A 19 9.289 -5.891 -3.751 1.00 0.00 H new ATOM 0 HG11 VAL A 19 11.281 -5.982 -2.292 1.00 0.00 H new ATOM 0 HG12 VAL A 19 9.773 -5.852 -1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 19 10.612 -7.417 -1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 19 11.304 -7.114 -4.488 1.00 0.00 H new ATOM 0 HG22 VAL A 19 10.637 -8.613 -3.800 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.814 -7.816 -5.162 1.00 0.00 H new ATOM 261 N MET A 20 6.911 -5.698 -2.155 1.00 0.00 N ATOM 262 CA MET A 20 6.130 -4.920 -1.208 1.00 0.00 C ATOM 263 C MET A 20 5.085 -5.793 -0.511 1.00 0.00 C ATOM 264 O MET A 20 5.177 -6.039 0.690 1.00 0.00 O ATOM 265 CB MET A 20 5.432 -3.774 -1.943 1.00 0.00 C ATOM 266 CG MET A 20 6.171 -2.452 -1.725 1.00 0.00 C ATOM 267 SD MET A 20 5.399 -1.157 -2.681 1.00 0.00 S ATOM 268 CE MET A 20 3.680 -1.539 -2.388 1.00 0.00 C ATOM 0 H MET A 20 6.988 -5.286 -3.085 1.00 0.00 H new ATOM 0 HA MET A 20 6.804 -4.520 -0.451 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.384 -3.997 -3.009 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.405 -3.683 -1.590 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.160 -2.190 -0.667 1.00 0.00 H new ATOM 0 HG3 MET A 20 7.216 -2.557 -2.017 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.068 -0.671 -2.633 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.383 -2.381 -3.013 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.539 -1.798 -1.339 1.00 0.00 H new ATOM 278 N ILE A 21 4.114 -6.238 -1.296 1.00 0.00 N ATOM 279 CA ILE A 21 3.052 -7.078 -0.769 1.00 0.00 C ATOM 280 C ILE A 21 3.645 -8.081 0.223 1.00 0.00 C ATOM 281 O ILE A 21 3.216 -8.148 1.374 1.00 0.00 O ATOM 282 CB ILE A 21 2.270 -7.732 -1.911 1.00 0.00 C ATOM 283 CG1 ILE A 21 1.385 -6.709 -2.625 1.00 0.00 C ATOM 284 CG2 ILE A 21 1.468 -8.933 -1.408 1.00 0.00 C ATOM 285 CD1 ILE A 21 0.604 -7.363 -3.767 1.00 0.00 C ATOM 0 H ILE A 21 4.041 -6.033 -2.292 1.00 0.00 H new ATOM 0 HA ILE A 21 2.328 -6.476 -0.220 1.00 0.00 H new ATOM 0 HB ILE A 21 2.984 -8.107 -2.644 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.690 -6.264 -1.913 1.00 0.00 H new ATOM 0 HG13 ILE A 21 2.001 -5.900 -3.017 1.00 0.00 H new ATOM 0 HG21 ILE A 21 0.922 -9.379 -2.239 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.147 -9.671 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.763 -8.605 -0.644 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.017 -6.614 -4.258 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.302 -7.786 -4.489 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.030 -8.155 -3.368 1.00 0.00 H new ATOM 297 N ASN A 22 4.623 -8.834 -0.259 1.00 0.00 N ATOM 298 CA ASN A 22 5.279 -9.830 0.571 1.00 0.00 C ATOM 299 C ASN A 22 5.678 -9.193 1.904 1.00 0.00 C ATOM 300 O ASN A 22 5.353 -9.718 2.968 1.00 0.00 O ATOM 301 CB ASN A 22 6.549 -10.356 -0.100 1.00 0.00 C ATOM 302 CG ASN A 22 7.004 -11.669 0.540 1.00 0.00 C ATOM 303 OD1 ASN A 22 6.327 -12.252 1.371 1.00 0.00 O ATOM 304 ND2 ASN A 22 8.186 -12.100 0.109 1.00 0.00 N ATOM 0 H ASN A 22 4.977 -8.774 -1.214 1.00 0.00 H new ATOM 0 HA ASN A 22 4.583 -10.655 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.366 -10.510 -1.163 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.342 -9.613 -0.018 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.577 -12.967 0.476 1.00 0.00 H new ATOM 0 HD22 ASN A 22 8.701 -11.563 -0.589 1.00 0.00 H new ATOM 311 N GLN A 23 6.375 -8.072 1.802 1.00 0.00 N ATOM 312 CA GLN A 23 6.822 -7.358 2.987 1.00 0.00 C ATOM 313 C GLN A 23 5.628 -7.011 3.878 1.00 0.00 C ATOM 314 O GLN A 23 5.565 -7.435 5.031 1.00 0.00 O ATOM 315 CB GLN A 23 7.606 -6.101 2.607 1.00 0.00 C ATOM 316 CG GLN A 23 9.103 -6.291 2.861 1.00 0.00 C ATOM 317 CD GLN A 23 9.888 -5.034 2.480 1.00 0.00 C ATOM 318 OE1 GLN A 23 9.540 -3.921 2.837 1.00 0.00 O ATOM 319 NE2 GLN A 23 10.964 -5.273 1.735 1.00 0.00 N ATOM 0 H GLN A 23 6.642 -7.640 0.917 1.00 0.00 H new ATOM 0 HA GLN A 23 7.493 -8.008 3.548 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.439 -5.868 1.556 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.240 -5.252 3.184 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.270 -6.524 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.468 -7.141 2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 23 11.199 -6.230 1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 23 11.554 -4.500 1.428 1.00 0.00 H new ATOM 328 N PHE A 24 4.710 -6.242 3.311 1.00 0.00 N ATOM 329 CA PHE A 24 3.522 -5.833 4.040 1.00 0.00 C ATOM 330 C PHE A 24 2.880 -7.023 4.755 1.00 0.00 C ATOM 331 O PHE A 24 2.556 -6.940 5.939 1.00 0.00 O ATOM 332 CB PHE A 24 2.534 -5.278 3.011 1.00 0.00 C ATOM 333 CG PHE A 24 1.554 -4.251 3.580 1.00 0.00 C ATOM 334 CD1 PHE A 24 1.920 -2.946 3.686 1.00 0.00 C ATOM 335 CD2 PHE A 24 0.314 -4.644 3.980 1.00 0.00 C ATOM 336 CE1 PHE A 24 1.010 -1.993 4.214 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.596 -3.691 4.509 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.229 -2.386 4.614 1.00 0.00 C ATOM 0 H PHE A 24 4.765 -5.891 2.355 1.00 0.00 H new ATOM 0 HA PHE A 24 3.786 -5.090 4.793 1.00 0.00 H new ATOM 0 HB2 PHE A 24 3.094 -4.818 2.196 1.00 0.00 H new ATOM 0 HB3 PHE A 24 1.969 -6.106 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.904 -2.634 3.368 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.022 -5.680 3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.301 -0.956 4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.580 -4.003 4.828 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.922 -1.661 5.015 1.00 0.00 H new ATOM 348 N VAL A 25 2.715 -8.104 4.006 1.00 0.00 N ATOM 349 CA VAL A 25 2.117 -9.310 4.553 1.00 0.00 C ATOM 350 C VAL A 25 2.995 -9.838 5.690 1.00 0.00 C ATOM 351 O VAL A 25 2.496 -10.458 6.627 1.00 0.00 O ATOM 352 CB VAL A 25 1.898 -10.337 3.440 1.00 0.00 C ATOM 353 CG1 VAL A 25 1.304 -11.631 3.999 1.00 0.00 C ATOM 354 CG2 VAL A 25 1.015 -9.762 2.330 1.00 0.00 C ATOM 0 H VAL A 25 2.985 -8.169 3.025 1.00 0.00 H new ATOM 0 HA VAL A 25 1.135 -9.093 4.974 1.00 0.00 H new ATOM 0 HB VAL A 25 2.869 -10.574 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.158 -12.344 3.188 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.985 -12.055 4.737 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.345 -11.417 4.471 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.875 -10.512 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.046 -9.483 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.494 -8.881 1.903 1.00 0.00 H new ATOM 364 N LEU A 26 4.287 -9.573 5.568 1.00 0.00 N ATOM 365 CA LEU A 26 5.239 -10.014 6.574 1.00 0.00 C ATOM 366 C LEU A 26 5.180 -9.069 7.775 1.00 0.00 C ATOM 367 O LEU A 26 4.891 -9.496 8.892 1.00 0.00 O ATOM 368 CB LEU A 26 6.637 -10.149 5.966 1.00 0.00 C ATOM 369 CG LEU A 26 6.982 -11.517 5.375 1.00 0.00 C ATOM 370 CD1 LEU A 26 8.337 -11.482 4.666 1.00 0.00 C ATOM 371 CD2 LEU A 26 6.923 -12.608 6.446 1.00 0.00 C ATOM 0 H LEU A 26 4.697 -9.059 4.788 1.00 0.00 H new ATOM 0 HA LEU A 26 4.977 -11.008 6.937 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.745 -9.399 5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.371 -9.913 6.736 1.00 0.00 H new ATOM 0 HG LEU A 26 6.232 -11.763 4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.558 -12.467 4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.306 -10.750 3.859 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.113 -11.204 5.379 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.172 -13.570 5.999 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.637 -12.380 7.238 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.918 -12.652 6.865 1.00 0.00 H new ATOM 383 N ALA A 27 5.458 -7.802 7.505 1.00 0.00 N ATOM 384 CA ALA A 27 5.440 -6.792 8.550 1.00 0.00 C ATOM 385 C ALA A 27 4.150 -6.928 9.362 1.00 0.00 C ATOM 386 O ALA A 27 4.188 -6.971 10.591 1.00 0.00 O ATOM 387 CB ALA A 27 5.591 -5.405 7.923 1.00 0.00 C ATOM 0 H ALA A 27 5.697 -7.452 6.577 1.00 0.00 H new ATOM 0 HA ALA A 27 6.277 -6.933 9.234 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.577 -4.648 8.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.536 -5.351 7.383 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.767 -5.226 7.232 1.00 0.00 H new ATOM 393 N ALA A 28 3.040 -6.991 8.643 1.00 0.00 N ATOM 394 CA ALA A 28 1.741 -7.121 9.281 1.00 0.00 C ATOM 395 C ALA A 28 1.562 -8.558 9.777 1.00 0.00 C ATOM 396 O ALA A 28 1.478 -8.797 10.980 1.00 0.00 O ATOM 397 CB ALA A 28 0.645 -6.703 8.299 1.00 0.00 C ATOM 0 H ALA A 28 3.013 -6.954 7.624 1.00 0.00 H new ATOM 0 HA ALA A 28 1.672 -6.462 10.147 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -0.329 -6.801 8.778 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.800 -5.666 8.000 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.682 -7.344 7.418 1.00 0.00 H new ATOM 403 N GLY A 29 1.511 -9.477 8.823 1.00 0.00 N ATOM 404 CA GLY A 29 1.344 -10.883 9.148 1.00 0.00 C ATOM 405 C GLY A 29 -0.074 -11.357 8.821 1.00 0.00 C ATOM 406 O GLY A 29 -0.605 -12.244 9.488 1.00 0.00 O ATOM 0 H GLY A 29 1.582 -9.275 7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.068 -11.477 8.590 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.549 -11.042 10.207 1.00 0.00 H new ATOM 410 N CYS A 30 -0.646 -10.744 7.795 1.00 0.00 N ATOM 411 CA CYS A 30 -1.992 -11.092 7.372 1.00 0.00 C ATOM 412 C CYS A 30 -1.901 -11.803 6.020 1.00 0.00 C ATOM 413 O CYS A 30 -0.807 -12.055 5.519 1.00 0.00 O ATOM 414 CB CYS A 30 -2.901 -9.863 7.310 1.00 0.00 C ATOM 415 SG CYS A 30 -3.545 -9.477 8.979 1.00 0.00 S ATOM 0 H CYS A 30 -0.202 -10.009 7.244 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.445 -11.761 8.104 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.347 -9.010 6.919 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.729 -10.047 6.625 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.604 -8.188 9.134 1.00 0.00 H new ATOM 421 N ALA A 31 -3.067 -12.107 5.468 1.00 0.00 N ATOM 422 CA ALA A 31 -3.133 -12.784 4.184 1.00 0.00 C ATOM 423 C ALA A 31 -2.277 -12.026 3.168 1.00 0.00 C ATOM 424 O ALA A 31 -1.901 -10.878 3.401 1.00 0.00 O ATOM 425 CB ALA A 31 -4.594 -12.902 3.743 1.00 0.00 C ATOM 0 H ALA A 31 -3.973 -11.897 5.887 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.734 -13.795 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.643 -13.410 2.780 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.153 -13.474 4.484 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.028 -11.906 3.651 1.00 0.00 H new ATOM 431 N ALA A 32 -1.994 -12.698 2.062 1.00 0.00 N ATOM 432 CA ALA A 32 -1.189 -12.102 1.009 1.00 0.00 C ATOM 433 C ALA A 32 -2.078 -11.216 0.133 1.00 0.00 C ATOM 434 O ALA A 32 -1.826 -10.020 -0.004 1.00 0.00 O ATOM 435 CB ALA A 32 -0.496 -13.206 0.208 1.00 0.00 C ATOM 0 H ALA A 32 -2.308 -13.650 1.872 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.409 -11.470 1.434 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.108 -12.758 -0.582 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.146 -13.788 0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.247 -13.860 -0.236 1.00 0.00 H new ATOM 441 N ASP A 33 -3.099 -11.839 -0.438 1.00 0.00 N ATOM 442 CA ASP A 33 -4.026 -11.122 -1.297 1.00 0.00 C ATOM 443 C ASP A 33 -4.396 -9.790 -0.642 1.00 0.00 C ATOM 444 O ASP A 33 -4.436 -8.756 -1.308 1.00 0.00 O ATOM 445 CB ASP A 33 -5.314 -11.921 -1.504 1.00 0.00 C ATOM 446 CG ASP A 33 -6.070 -11.605 -2.797 1.00 0.00 C ATOM 447 OD1 ASP A 33 -5.445 -10.983 -3.682 1.00 0.00 O ATOM 448 OD2 ASP A 33 -7.256 -11.993 -2.870 1.00 0.00 O ATOM 0 H ASP A 33 -3.304 -12.831 -0.323 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.540 -10.964 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.070 -12.983 -1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.977 -11.738 -0.659 1.00 0.00 H new ATOM 453 N GLN A 34 -4.658 -9.857 0.655 1.00 0.00 N ATOM 454 CA GLN A 34 -5.023 -8.669 1.407 1.00 0.00 C ATOM 455 C GLN A 34 -4.077 -7.515 1.070 1.00 0.00 C ATOM 456 O GLN A 34 -4.521 -6.440 0.670 1.00 0.00 O ATOM 457 CB GLN A 34 -5.028 -8.952 2.911 1.00 0.00 C ATOM 458 CG GLN A 34 -6.303 -9.690 3.326 1.00 0.00 C ATOM 459 CD GLN A 34 -7.549 -8.886 2.946 1.00 0.00 C ATOM 460 OE1 GLN A 34 -7.714 -7.736 3.317 1.00 0.00 O ATOM 461 NE2 GLN A 34 -8.414 -9.555 2.189 1.00 0.00 N ATOM 0 H GLN A 34 -4.625 -10.716 1.204 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.034 -8.379 1.121 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.155 -9.549 3.175 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.951 -8.014 3.461 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.335 -10.667 2.844 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.293 -9.865 4.402 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -8.214 -10.517 1.914 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -9.278 -9.107 1.884 1.00 0.00 H new ATOM 470 N ALA A 35 -2.790 -7.777 1.244 1.00 0.00 N ATOM 471 CA ALA A 35 -1.777 -6.774 0.963 1.00 0.00 C ATOM 472 C ALA A 35 -2.153 -6.020 -0.314 1.00 0.00 C ATOM 473 O ALA A 35 -2.359 -4.808 -0.285 1.00 0.00 O ATOM 474 CB ALA A 35 -0.406 -7.447 0.862 1.00 0.00 C ATOM 0 H ALA A 35 -2.425 -8.670 1.576 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.723 -6.045 1.772 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.354 -6.695 0.651 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.174 -7.943 1.804 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.420 -8.183 0.058 1.00 0.00 H new ATOM 480 N LYS A 36 -2.230 -6.769 -1.404 1.00 0.00 N ATOM 481 CA LYS A 36 -2.577 -6.187 -2.689 1.00 0.00 C ATOM 482 C LYS A 36 -3.684 -5.149 -2.491 1.00 0.00 C ATOM 483 O LYS A 36 -3.487 -3.966 -2.765 1.00 0.00 O ATOM 484 CB LYS A 36 -2.934 -7.283 -3.695 1.00 0.00 C ATOM 485 CG LYS A 36 -2.926 -6.738 -5.125 1.00 0.00 C ATOM 486 CD LYS A 36 -3.114 -7.865 -6.142 1.00 0.00 C ATOM 487 CE LYS A 36 -1.943 -7.918 -7.125 1.00 0.00 C ATOM 488 NZ LYS A 36 -2.186 -8.940 -8.167 1.00 0.00 N ATOM 0 H LYS A 36 -2.058 -7.774 -1.424 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.721 -5.664 -3.114 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -2.223 -8.105 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.918 -7.689 -3.462 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.721 -6.002 -5.242 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.984 -6.224 -5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.200 -8.819 -5.621 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.045 -7.715 -6.688 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.807 -6.942 -7.590 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.022 -8.148 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.381 -8.962 -8.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.294 -9.873 -7.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.054 -8.704 -8.689 1.00 0.00 H new ATOM 502 N GLN A 37 -4.825 -5.630 -2.018 1.00 0.00 N ATOM 503 CA GLN A 37 -5.963 -4.759 -1.781 1.00 0.00 C ATOM 504 C GLN A 37 -5.551 -3.573 -0.907 1.00 0.00 C ATOM 505 O GLN A 37 -5.514 -2.436 -1.374 1.00 0.00 O ATOM 506 CB GLN A 37 -7.121 -5.532 -1.146 1.00 0.00 C ATOM 507 CG GLN A 37 -7.305 -6.895 -1.817 1.00 0.00 C ATOM 508 CD GLN A 37 -8.763 -7.113 -2.225 1.00 0.00 C ATOM 509 OE1 GLN A 37 -9.613 -6.251 -2.072 1.00 0.00 O ATOM 510 NE2 GLN A 37 -9.004 -8.310 -2.751 1.00 0.00 N ATOM 0 H GLN A 37 -4.985 -6.612 -1.793 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.308 -4.375 -2.741 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.931 -5.670 -0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -8.040 -4.953 -1.233 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.664 -6.961 -2.696 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -6.993 -7.685 -1.135 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.246 -8.985 -2.851 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.947 -8.553 -3.055 1.00 0.00 H new ATOM 519 N LEU A 38 -5.252 -3.879 0.347 1.00 0.00 N ATOM 520 CA LEU A 38 -4.844 -2.852 1.291 1.00 0.00 C ATOM 521 C LEU A 38 -3.912 -1.862 0.589 1.00 0.00 C ATOM 522 O LEU A 38 -4.222 -0.676 0.490 1.00 0.00 O ATOM 523 CB LEU A 38 -4.236 -3.487 2.544 1.00 0.00 C ATOM 524 CG LEU A 38 -5.163 -3.598 3.756 1.00 0.00 C ATOM 525 CD1 LEU A 38 -6.409 -4.418 3.420 1.00 0.00 C ATOM 526 CD2 LEU A 38 -4.416 -4.160 4.967 1.00 0.00 C ATOM 0 H LEU A 38 -5.284 -4.823 0.731 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.709 -2.286 1.636 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.885 -4.486 2.287 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -3.360 -2.906 2.833 1.00 0.00 H new ATOM 0 HG LEU A 38 -5.500 -2.596 4.022 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.051 -4.481 4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.953 -3.937 2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.113 -5.421 3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.097 -4.229 5.815 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.031 -5.152 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.586 -3.500 5.221 1.00 0.00 H new ATOM 538 N LEU A 39 -2.789 -2.386 0.121 1.00 0.00 N ATOM 539 CA LEU A 39 -1.810 -1.563 -0.569 1.00 0.00 C ATOM 540 C LEU A 39 -2.523 -0.685 -1.599 1.00 0.00 C ATOM 541 O LEU A 39 -2.559 0.537 -1.461 1.00 0.00 O ATOM 542 CB LEU A 39 -0.702 -2.434 -1.164 1.00 0.00 C ATOM 543 CG LEU A 39 0.509 -2.687 -0.264 1.00 0.00 C ATOM 544 CD1 LEU A 39 1.406 -3.781 -0.847 1.00 0.00 C ATOM 545 CD2 LEU A 39 1.280 -1.390 -0.006 1.00 0.00 C ATOM 0 H LEU A 39 -2.535 -3.370 0.206 1.00 0.00 H new ATOM 0 HA LEU A 39 -1.314 -0.892 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -1.132 -3.397 -1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.354 -1.966 -2.085 1.00 0.00 H new ATOM 0 HG LEU A 39 0.150 -3.046 0.701 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.259 -3.941 -0.188 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.838 -4.707 -0.937 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.760 -3.475 -1.831 1.00 0.00 H new ATOM 0 HD21 LEU A 39 2.136 -1.597 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.628 -0.979 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.625 -0.669 0.483 1.00 0.00 H new ATOM 557 N GLN A 40 -3.072 -1.342 -2.610 1.00 0.00 N ATOM 558 CA GLN A 40 -3.782 -0.637 -3.664 1.00 0.00 C ATOM 559 C GLN A 40 -4.735 0.397 -3.061 1.00 0.00 C ATOM 560 O GLN A 40 -4.641 1.585 -3.367 1.00 0.00 O ATOM 561 CB GLN A 40 -4.536 -1.615 -4.567 1.00 0.00 C ATOM 562 CG GLN A 40 -4.284 -1.303 -6.044 1.00 0.00 C ATOM 563 CD GLN A 40 -5.436 -1.808 -6.915 1.00 0.00 C ATOM 564 OE1 GLN A 40 -6.359 -2.458 -6.453 1.00 0.00 O ATOM 565 NE2 GLN A 40 -5.331 -1.473 -8.198 1.00 0.00 N ATOM 0 H GLN A 40 -3.040 -2.355 -2.722 1.00 0.00 H new ATOM 0 HA GLN A 40 -3.051 -0.114 -4.281 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.220 -2.635 -4.348 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.604 -1.560 -4.357 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.167 -0.228 -6.177 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.351 -1.767 -6.364 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.531 -0.927 -8.519 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.050 -1.762 -8.861 1.00 0.00 H new ATOM 574 N ALA A 41 -5.630 -0.091 -2.216 1.00 0.00 N ATOM 575 CA ALA A 41 -6.599 0.776 -1.568 1.00 0.00 C ATOM 576 C ALA A 41 -5.865 1.922 -0.870 1.00 0.00 C ATOM 577 O ALA A 41 -6.454 2.966 -0.595 1.00 0.00 O ATOM 578 CB ALA A 41 -7.452 -0.045 -0.599 1.00 0.00 C ATOM 0 H ALA A 41 -5.705 -1.077 -1.965 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.273 1.215 -2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.179 0.606 -0.113 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.976 -0.827 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.810 -0.499 0.156 1.00 0.00 H new ATOM 584 N ALA A 42 -4.588 1.689 -0.602 1.00 0.00 N ATOM 585 CA ALA A 42 -3.767 2.689 0.059 1.00 0.00 C ATOM 586 C ALA A 42 -2.793 3.293 -0.955 1.00 0.00 C ATOM 587 O ALA A 42 -1.713 3.753 -0.586 1.00 0.00 O ATOM 588 CB ALA A 42 -3.048 2.053 1.250 1.00 0.00 C ATOM 0 H ALA A 42 -4.102 0.822 -0.831 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.385 3.499 0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.432 2.803 1.746 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.784 1.664 1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.415 1.238 0.900 1.00 0.00 H new ATOM 594 N HIS A 43 -3.209 3.273 -2.212 1.00 0.00 N ATOM 595 CA HIS A 43 -2.387 3.814 -3.282 1.00 0.00 C ATOM 596 C HIS A 43 -1.000 3.171 -3.237 1.00 0.00 C ATOM 597 O HIS A 43 -0.027 3.751 -3.717 1.00 0.00 O ATOM 598 CB HIS A 43 -2.336 5.341 -3.208 1.00 0.00 C ATOM 599 CG HIS A 43 -3.399 5.950 -2.325 1.00 0.00 C ATOM 600 ND1 HIS A 43 -3.247 6.091 -0.957 1.00 0.00 N ATOM 601 CD2 HIS A 43 -4.630 6.453 -2.630 1.00 0.00 C ATOM 602 CE1 HIS A 43 -4.343 6.654 -0.470 1.00 0.00 C ATOM 603 NE2 HIS A 43 -5.199 6.877 -1.508 1.00 0.00 N ATOM 0 H HIS A 43 -4.105 2.891 -2.514 1.00 0.00 H new ATOM 0 HA HIS A 43 -2.831 3.570 -4.247 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.356 5.644 -2.840 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -2.438 5.747 -4.214 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -2.430 5.809 -0.415 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -5.067 6.499 -3.616 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -4.526 6.894 0.567 1.00 0.00 H new ATOM 611 N TRP A 44 -0.952 1.981 -2.657 1.00 0.00 N ATOM 612 CA TRP A 44 0.300 1.252 -2.544 1.00 0.00 C ATOM 613 C TRP A 44 1.193 2.000 -1.552 1.00 0.00 C ATOM 614 O TRP A 44 2.418 1.916 -1.629 1.00 0.00 O ATOM 615 CB TRP A 44 0.953 1.068 -3.915 1.00 0.00 C ATOM 616 CG TRP A 44 0.101 0.274 -4.908 1.00 0.00 C ATOM 617 CD1 TRP A 44 -0.928 0.712 -5.646 1.00 0.00 C ATOM 618 CD2 TRP A 44 0.249 -1.121 -5.244 1.00 0.00 C ATOM 619 NE1 TRP A 44 -1.453 -0.295 -6.430 1.00 0.00 N ATOM 620 CE2 TRP A 44 -0.715 -1.446 -6.178 1.00 0.00 C ATOM 621 CE3 TRP A 44 1.166 -2.078 -4.775 1.00 0.00 C ATOM 622 CZ2 TRP A 44 -0.854 -2.728 -6.722 1.00 0.00 C ATOM 623 CZ3 TRP A 44 1.013 -3.355 -5.328 1.00 0.00 C ATOM 624 CH2 TRP A 44 0.049 -3.698 -6.269 1.00 0.00 C ATOM 0 H TRP A 44 -1.761 1.503 -2.260 1.00 0.00 H new ATOM 0 HA TRP A 44 0.127 0.244 -2.167 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.167 2.049 -4.339 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.909 0.561 -3.786 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.300 1.726 -5.629 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.238 -0.210 -7.076 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.928 -1.846 -4.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -1.616 -2.957 -7.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.692 -4.128 -5.000 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -0.003 -4.708 -6.649 1.00 0.00 H new ATOM 635 N GLN A 45 0.546 2.714 -0.643 1.00 0.00 N ATOM 636 CA GLN A 45 1.266 3.476 0.363 1.00 0.00 C ATOM 637 C GLN A 45 1.538 2.607 1.593 1.00 0.00 C ATOM 638 O GLN A 45 0.895 2.774 2.629 1.00 0.00 O ATOM 639 CB GLN A 45 0.499 4.743 0.745 1.00 0.00 C ATOM 640 CG GLN A 45 0.404 5.705 -0.441 1.00 0.00 C ATOM 641 CD GLN A 45 1.765 5.874 -1.120 1.00 0.00 C ATOM 642 OE1 GLN A 45 2.530 6.776 -0.820 1.00 0.00 O ATOM 643 NE2 GLN A 45 2.023 4.959 -2.051 1.00 0.00 N ATOM 0 H GLN A 45 -0.470 2.781 -0.582 1.00 0.00 H new ATOM 0 HA GLN A 45 2.223 3.784 -0.059 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.502 4.478 1.084 1.00 0.00 H new ATOM 0 HB3 GLN A 45 0.998 5.237 1.579 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.322 5.329 -1.162 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.041 6.674 -0.099 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.339 4.230 -2.253 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.905 4.986 -2.562 1.00 0.00 H new ATOM 652 N PHE A 46 2.490 1.699 1.438 1.00 0.00 N ATOM 653 CA PHE A 46 2.854 0.804 2.524 1.00 0.00 C ATOM 654 C PHE A 46 2.740 1.509 3.877 1.00 0.00 C ATOM 655 O PHE A 46 1.932 1.119 4.718 1.00 0.00 O ATOM 656 CB PHE A 46 4.310 0.394 2.296 1.00 0.00 C ATOM 657 CG PHE A 46 4.692 -0.934 2.952 1.00 0.00 C ATOM 658 CD1 PHE A 46 4.484 -1.121 4.283 1.00 0.00 C ATOM 659 CD2 PHE A 46 5.241 -1.929 2.203 1.00 0.00 C ATOM 660 CE1 PHE A 46 4.839 -2.354 4.891 1.00 0.00 C ATOM 661 CE2 PHE A 46 5.596 -3.162 2.812 1.00 0.00 C ATOM 662 CZ PHE A 46 5.387 -3.348 4.143 1.00 0.00 C ATOM 0 H PHE A 46 3.020 1.563 0.577 1.00 0.00 H new ATOM 0 HA PHE A 46 2.186 -0.057 2.537 1.00 0.00 H new ATOM 0 HB2 PHE A 46 4.493 0.324 1.224 1.00 0.00 H new ATOM 0 HB3 PHE A 46 4.962 1.178 2.680 1.00 0.00 H new ATOM 0 HD1 PHE A 46 4.049 -0.331 4.878 1.00 0.00 H new ATOM 0 HD2 PHE A 46 5.407 -1.781 1.146 1.00 0.00 H new ATOM 0 HE1 PHE A 46 4.674 -2.502 5.948 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.032 -3.952 2.218 1.00 0.00 H new ATOM 0 HZ PHE A 46 5.657 -4.286 4.606 1.00 0.00 H new ATOM 672 N GLU A 47 3.562 2.535 4.045 1.00 0.00 N ATOM 673 CA GLU A 47 3.563 3.298 5.281 1.00 0.00 C ATOM 674 C GLU A 47 2.129 3.552 5.750 1.00 0.00 C ATOM 675 O GLU A 47 1.716 3.052 6.795 1.00 0.00 O ATOM 676 CB GLU A 47 4.327 4.613 5.113 1.00 0.00 C ATOM 677 CG GLU A 47 5.815 4.425 5.417 1.00 0.00 C ATOM 678 CD GLU A 47 6.087 4.541 6.918 1.00 0.00 C ATOM 679 OE1 GLU A 47 5.898 5.658 7.445 1.00 0.00 O ATOM 680 OE2 GLU A 47 6.478 3.508 7.505 1.00 0.00 O ATOM 0 H GLU A 47 4.232 2.855 3.345 1.00 0.00 H new ATOM 0 HA GLU A 47 4.075 2.714 6.045 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.204 4.982 4.095 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.909 5.368 5.778 1.00 0.00 H new ATOM 0 HG2 GLU A 47 6.142 3.449 5.059 1.00 0.00 H new ATOM 0 HG3 GLU A 47 6.397 5.174 4.879 1.00 0.00 H new ATOM 687 N THR A 48 1.410 4.330 4.954 1.00 0.00 N ATOM 688 CA THR A 48 0.031 4.657 5.275 1.00 0.00 C ATOM 689 C THR A 48 -0.790 3.380 5.463 1.00 0.00 C ATOM 690 O THR A 48 -1.337 3.142 6.538 1.00 0.00 O ATOM 691 CB THR A 48 -0.507 5.569 4.170 1.00 0.00 C ATOM 692 OG1 THR A 48 0.130 6.820 4.412 1.00 0.00 O ATOM 693 CG2 THR A 48 -1.998 5.872 4.336 1.00 0.00 C ATOM 0 H THR A 48 1.756 4.743 4.088 1.00 0.00 H new ATOM 0 HA THR A 48 -0.039 5.193 6.222 1.00 0.00 H new ATOM 0 HB THR A 48 -0.337 5.103 3.199 1.00 0.00 H new ATOM 0 HG1 THR A 48 -0.161 7.471 3.739 1.00 0.00 H new ATOM 0 HG21 THR A 48 -2.329 6.523 3.527 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.564 4.941 4.308 1.00 0.00 H new ATOM 0 HG23 THR A 48 -2.164 6.369 5.292 1.00 0.00 H new ATOM 701 N ALA A 49 -0.851 2.592 4.399 1.00 0.00 N ATOM 702 CA ALA A 49 -1.596 1.345 4.433 1.00 0.00 C ATOM 703 C ALA A 49 -1.351 0.646 5.772 1.00 0.00 C ATOM 704 O ALA A 49 -2.294 0.352 6.505 1.00 0.00 O ATOM 705 CB ALA A 49 -1.194 0.477 3.240 1.00 0.00 C ATOM 0 H ALA A 49 -0.397 2.793 3.508 1.00 0.00 H new ATOM 0 HA ALA A 49 -2.666 1.535 4.351 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -1.753 -0.458 3.266 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.416 1.007 2.314 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -0.126 0.263 3.289 1.00 0.00 H new ATOM 711 N LEU A 50 -0.079 0.400 6.050 1.00 0.00 N ATOM 712 CA LEU A 50 0.302 -0.259 7.288 1.00 0.00 C ATOM 713 C LEU A 50 -0.341 0.471 8.469 1.00 0.00 C ATOM 714 O LEU A 50 -1.094 -0.125 9.237 1.00 0.00 O ATOM 715 CB LEU A 50 1.825 -0.370 7.389 1.00 0.00 C ATOM 716 CG LEU A 50 2.363 -1.658 8.016 1.00 0.00 C ATOM 717 CD1 LEU A 50 1.955 -2.881 7.193 1.00 0.00 C ATOM 718 CD2 LEU A 50 3.878 -1.580 8.213 1.00 0.00 C ATOM 0 H LEU A 50 0.701 0.645 5.440 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.071 -1.283 7.305 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.244 -0.274 6.387 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.193 0.475 7.970 1.00 0.00 H new ATOM 0 HG LEU A 50 1.915 -1.770 9.003 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.350 -3.783 7.661 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.868 -2.943 7.147 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.356 -2.790 6.183 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.235 -2.508 8.660 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.363 -1.432 7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 50 4.117 -0.745 8.871 1.00 0.00 H new ATOM 730 N SER A 51 -0.020 1.752 8.577 1.00 0.00 N ATOM 731 CA SER A 51 -0.556 2.570 9.651 1.00 0.00 C ATOM 732 C SER A 51 -2.073 2.392 9.737 1.00 0.00 C ATOM 733 O SER A 51 -2.620 2.211 10.824 1.00 0.00 O ATOM 734 CB SER A 51 -0.206 4.046 9.447 1.00 0.00 C ATOM 735 OG SER A 51 1.202 4.265 9.444 1.00 0.00 O ATOM 0 H SER A 51 0.605 2.243 7.938 1.00 0.00 H new ATOM 0 HA SER A 51 -0.104 2.243 10.588 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.629 4.392 8.504 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.664 4.640 10.238 1.00 0.00 H new ATOM 0 HG SER A 51 1.585 3.917 8.612 1.00 0.00 H new ATOM 741 N THR A 52 -2.711 2.448 8.576 1.00 0.00 N ATOM 742 CA THR A 52 -4.154 2.294 8.507 1.00 0.00 C ATOM 743 C THR A 52 -4.564 0.894 8.967 1.00 0.00 C ATOM 744 O THR A 52 -5.323 0.748 9.924 1.00 0.00 O ATOM 745 CB THR A 52 -4.595 2.618 7.078 1.00 0.00 C ATOM 746 OG1 THR A 52 -4.381 4.022 6.959 1.00 0.00 O ATOM 747 CG2 THR A 52 -6.104 2.454 6.880 1.00 0.00 C ATOM 0 H THR A 52 -2.255 2.598 7.676 1.00 0.00 H new ATOM 0 HA THR A 52 -4.659 2.984 9.183 1.00 0.00 H new ATOM 0 HB THR A 52 -4.064 1.972 6.379 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.427 4.197 6.818 1.00 0.00 H new ATOM 0 HG21 THR A 52 -6.364 2.696 5.850 1.00 0.00 H new ATOM 0 HG22 THR A 52 -6.389 1.424 7.094 1.00 0.00 H new ATOM 0 HG23 THR A 52 -6.635 3.125 7.555 1.00 0.00 H new ATOM 755 N PHE A 53 -4.044 -0.101 8.264 1.00 0.00 N ATOM 756 CA PHE A 53 -4.346 -1.485 8.588 1.00 0.00 C ATOM 757 C PHE A 53 -4.197 -1.742 10.088 1.00 0.00 C ATOM 758 O PHE A 53 -4.993 -2.470 10.679 1.00 0.00 O ATOM 759 CB PHE A 53 -3.338 -2.352 7.831 1.00 0.00 C ATOM 760 CG PHE A 53 -3.091 -3.720 8.470 1.00 0.00 C ATOM 761 CD1 PHE A 53 -4.022 -4.705 8.349 1.00 0.00 C ATOM 762 CD2 PHE A 53 -1.942 -3.952 9.158 1.00 0.00 C ATOM 763 CE1 PHE A 53 -3.793 -5.975 8.942 1.00 0.00 C ATOM 764 CE2 PHE A 53 -1.713 -5.222 9.751 1.00 0.00 C ATOM 765 CZ PHE A 53 -2.643 -6.206 9.630 1.00 0.00 C ATOM 0 H PHE A 53 -3.415 0.024 7.471 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.373 -1.717 8.308 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -3.693 -2.498 6.811 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.391 -1.817 7.765 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -4.935 -4.521 7.802 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.203 -3.170 9.254 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.532 -6.757 8.847 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -0.800 -5.406 10.298 1.00 0.00 H new ATOM 0 HZ PHE A 53 -2.468 -7.172 10.081 1.00 0.00 H new ATOM 775 N PHE A 54 -3.172 -1.129 10.662 1.00 0.00 N ATOM 776 CA PHE A 54 -2.908 -1.282 12.083 1.00 0.00 C ATOM 777 C PHE A 54 -4.018 -0.643 12.919 1.00 0.00 C ATOM 778 O PHE A 54 -4.755 -1.339 13.616 1.00 0.00 O ATOM 779 CB PHE A 54 -1.589 -0.564 12.373 1.00 0.00 C ATOM 780 CG PHE A 54 -0.350 -1.445 12.204 1.00 0.00 C ATOM 781 CD1 PHE A 54 -0.322 -2.691 12.748 1.00 0.00 C ATOM 782 CD2 PHE A 54 0.724 -0.982 11.509 1.00 0.00 C ATOM 783 CE1 PHE A 54 0.829 -3.508 12.591 1.00 0.00 C ATOM 784 CE2 PHE A 54 1.874 -1.800 11.352 1.00 0.00 C ATOM 785 CZ PHE A 54 1.902 -3.046 11.896 1.00 0.00 C ATOM 0 H PHE A 54 -2.514 -0.525 10.169 1.00 0.00 H new ATOM 0 HA PHE A 54 -2.860 -2.340 12.340 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.503 0.297 11.710 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.613 -0.180 13.393 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.175 -3.059 13.299 1.00 0.00 H new ATOM 0 HD2 PHE A 54 0.702 0.007 11.077 1.00 0.00 H new ATOM 0 HE1 PHE A 54 0.852 -4.497 13.024 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.727 -1.432 10.800 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.776 -3.668 11.776 1.00 0.00 H new ATOM 795 N GLN A 55 -4.103 0.676 12.822 1.00 0.00 N ATOM 796 CA GLN A 55 -5.112 1.417 13.560 1.00 0.00 C ATOM 797 C GLN A 55 -6.504 0.851 13.273 1.00 0.00 C ATOM 798 O GLN A 55 -7.439 1.075 14.039 1.00 0.00 O ATOM 799 CB GLN A 55 -5.048 2.909 13.228 1.00 0.00 C ATOM 800 CG GLN A 55 -5.383 3.158 11.756 1.00 0.00 C ATOM 801 CD GLN A 55 -5.133 4.619 11.377 1.00 0.00 C ATOM 802 OE1 GLN A 55 -4.055 5.160 11.563 1.00 0.00 O ATOM 803 NE2 GLN A 55 -6.185 5.226 10.835 1.00 0.00 N ATOM 0 H GLN A 55 -3.490 1.250 12.244 1.00 0.00 H new ATOM 0 HA GLN A 55 -4.909 1.306 14.625 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.746 3.456 13.861 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -4.051 3.292 13.448 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -4.777 2.506 11.126 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.426 2.903 11.568 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -7.059 4.715 10.707 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.118 6.202 10.547 1.00 0.00 H new ATOM 812 N GLU A 56 -6.596 0.127 12.167 1.00 0.00 N ATOM 813 CA GLU A 56 -7.858 -0.473 11.769 1.00 0.00 C ATOM 814 C GLU A 56 -7.910 -1.939 12.205 1.00 0.00 C ATOM 815 O GLU A 56 -7.799 -2.841 11.376 1.00 0.00 O ATOM 816 CB GLU A 56 -8.077 -0.341 10.261 1.00 0.00 C ATOM 817 CG GLU A 56 -8.651 1.032 9.907 1.00 0.00 C ATOM 818 CD GLU A 56 -9.891 0.896 9.021 1.00 0.00 C ATOM 819 OE1 GLU A 56 -10.889 0.334 9.523 1.00 0.00 O ATOM 820 OE2 GLU A 56 -9.814 1.358 7.862 1.00 0.00 O ATOM 0 H GLU A 56 -5.817 -0.058 11.534 1.00 0.00 H new ATOM 0 HA GLU A 56 -8.666 0.063 12.268 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -7.132 -0.489 9.739 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -8.756 -1.122 9.919 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -8.909 1.569 10.820 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.895 1.624 9.392 1.00 0.00 H new ATOM 827 N THR A 57 -8.078 -2.131 13.505 1.00 0.00 N ATOM 828 CA THR A 57 -8.145 -3.472 14.060 1.00 0.00 C ATOM 829 C THR A 57 -9.547 -3.755 14.603 1.00 0.00 C ATOM 830 O THR A 57 -9.911 -4.909 14.822 1.00 0.00 O ATOM 831 CB THR A 57 -7.047 -3.601 15.118 1.00 0.00 C ATOM 832 OG1 THR A 57 -6.952 -5.004 15.350 1.00 0.00 O ATOM 833 CG2 THR A 57 -7.468 -3.027 16.472 1.00 0.00 C ATOM 0 H THR A 57 -8.170 -1.381 14.190 1.00 0.00 H new ATOM 0 HA THR A 57 -7.969 -4.226 13.293 1.00 0.00 H new ATOM 0 HB THR A 57 -6.148 -3.091 14.772 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.261 -5.178 16.023 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.653 -3.144 17.186 1.00 0.00 H new ATOM 0 HG22 THR A 57 -7.704 -1.969 16.361 1.00 0.00 H new ATOM 0 HG23 THR A 57 -8.348 -3.559 16.835 1.00 0.00 H new ATOM 841 N ASN A 58 -10.297 -2.681 14.804 1.00 0.00 N ATOM 842 CA ASN A 58 -11.651 -2.799 15.317 1.00 0.00 C ATOM 843 C ASN A 58 -12.186 -1.407 15.658 1.00 0.00 C ATOM 844 O ASN A 58 -13.302 -1.056 15.278 1.00 0.00 O ATOM 845 CB ASN A 58 -11.686 -3.645 16.592 1.00 0.00 C ATOM 846 CG ASN A 58 -12.816 -4.675 16.536 1.00 0.00 C ATOM 847 OD1 ASN A 58 -13.855 -4.463 15.933 1.00 0.00 O ATOM 848 ND2 ASN A 58 -12.556 -5.799 17.197 1.00 0.00 N ATOM 0 H ASN A 58 -9.992 -1.725 14.621 1.00 0.00 H new ATOM 0 HA ASN A 58 -12.261 -3.277 14.551 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -10.731 -4.154 16.721 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.822 -2.998 17.458 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -13.247 -6.549 17.220 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -11.665 -5.912 17.681 1.00 0.00 H new ATOM 855 N ILE A 59 -11.365 -0.651 16.372 1.00 0.00 N ATOM 856 CA ILE A 59 -11.741 0.695 16.769 1.00 0.00 C ATOM 857 C ILE A 59 -11.776 1.595 15.533 1.00 0.00 C ATOM 858 O ILE A 59 -11.103 1.321 14.541 1.00 0.00 O ATOM 859 CB ILE A 59 -10.816 1.206 17.876 1.00 0.00 C ATOM 860 CG1 ILE A 59 -9.359 1.223 17.408 1.00 0.00 C ATOM 861 CG2 ILE A 59 -10.996 0.393 19.160 1.00 0.00 C ATOM 862 CD1 ILE A 59 -8.748 2.616 17.569 1.00 0.00 C ATOM 0 H ILE A 59 -10.440 -0.945 16.686 1.00 0.00 H new ATOM 0 HA ILE A 59 -12.744 0.700 17.196 1.00 0.00 H new ATOM 0 HB ILE A 59 -11.093 2.235 18.105 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -8.780 0.500 17.982 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -9.305 0.917 16.363 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -10.327 0.777 19.930 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -12.028 0.476 19.501 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -10.761 -0.653 18.964 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -7.712 2.601 17.229 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -9.314 3.333 16.974 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.781 2.909 18.618 1.00 0.00 H new ATOM 874 N PRO A 60 -12.589 2.681 15.636 1.00 0.00 N ATOM 875 CA PRO A 60 -12.721 3.624 14.538 1.00 0.00 C ATOM 876 C PRO A 60 -11.484 4.517 14.431 1.00 0.00 C ATOM 877 O PRO A 60 -10.894 4.641 13.358 1.00 0.00 O ATOM 878 CB PRO A 60 -13.992 4.402 14.838 1.00 0.00 C ATOM 879 CG PRO A 60 -14.271 4.190 16.317 1.00 0.00 C ATOM 880 CD PRO A 60 -13.401 3.038 16.795 1.00 0.00 C ATOM 0 HA PRO A 60 -12.791 3.133 13.567 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -13.864 5.461 14.612 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -14.822 4.044 14.229 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -14.049 5.096 16.881 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -15.325 3.965 16.478 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -12.778 3.336 17.638 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -14.007 2.196 17.128 1.00 0.00 H new ATOM 888 N ASN A 61 -11.128 5.118 15.557 1.00 0.00 N ATOM 889 CA ASN A 61 -9.972 5.996 15.603 1.00 0.00 C ATOM 890 C ASN A 61 -10.217 7.203 14.694 1.00 0.00 C ATOM 891 O ASN A 61 -10.947 7.104 13.709 1.00 0.00 O ATOM 892 CB ASN A 61 -8.715 5.279 15.108 1.00 0.00 C ATOM 893 CG ASN A 61 -7.478 6.165 15.268 1.00 0.00 C ATOM 894 OD1 ASN A 61 -6.905 6.289 16.338 1.00 0.00 O ATOM 895 ND2 ASN A 61 -7.100 6.774 14.147 1.00 0.00 N ATOM 0 H ASN A 61 -11.620 5.014 16.444 1.00 0.00 H new ATOM 0 HA ASN A 61 -9.826 6.306 16.638 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -8.577 4.353 15.666 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -8.837 5.005 14.060 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -6.286 7.388 14.150 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.625 6.627 13.285 1.00 0.00 H new ATOM 902 N SER A 62 -9.592 8.313 15.057 1.00 0.00 N ATOM 903 CA SER A 62 -9.732 9.537 14.286 1.00 0.00 C ATOM 904 C SER A 62 -11.202 9.960 14.239 1.00 0.00 C ATOM 905 O SER A 62 -11.936 9.568 13.333 1.00 0.00 O ATOM 906 CB SER A 62 -9.185 9.361 12.868 1.00 0.00 C ATOM 907 OG SER A 62 -8.199 10.339 12.552 1.00 0.00 O ATOM 0 H SER A 62 -8.987 8.391 15.875 1.00 0.00 H new ATOM 0 HA SER A 62 -9.151 10.318 14.776 1.00 0.00 H new ATOM 0 HB2 SER A 62 -8.754 8.365 12.767 1.00 0.00 H new ATOM 0 HB3 SER A 62 -10.004 9.428 12.152 1.00 0.00 H new ATOM 0 HG SER A 62 -7.873 10.192 11.640 1.00 0.00 H new ATOM 913 N HIS A 63 -11.588 10.754 15.227 1.00 0.00 N ATOM 914 CA HIS A 63 -12.957 11.234 15.310 1.00 0.00 C ATOM 915 C HIS A 63 -13.230 12.207 14.161 1.00 0.00 C ATOM 916 O HIS A 63 -13.171 13.422 14.344 1.00 0.00 O ATOM 917 CB HIS A 63 -13.235 11.847 16.684 1.00 0.00 C ATOM 918 CG HIS A 63 -14.702 12.051 16.979 1.00 0.00 C ATOM 919 ND1 HIS A 63 -15.461 13.033 16.367 1.00 0.00 N ATOM 920 CD2 HIS A 63 -15.541 11.389 17.827 1.00 0.00 C ATOM 921 CE1 HIS A 63 -16.699 12.957 16.833 1.00 0.00 C ATOM 922 NE2 HIS A 63 -16.746 11.938 17.738 1.00 0.00 N ATOM 0 H HIS A 63 -10.977 11.077 15.977 1.00 0.00 H new ATOM 0 HA HIS A 63 -13.647 10.397 15.203 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -12.807 11.203 17.452 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -12.724 12.807 16.752 1.00 0.00 H new ATOM 0 HD1 HIS A 63 -15.124 13.702 15.674 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -15.270 10.559 18.463 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -17.525 13.591 16.547 1.00 0.00 H new ATOM 930 N HIS A 64 -13.523 11.636 13.002 1.00 0.00 N ATOM 931 CA HIS A 64 -13.806 12.437 11.823 1.00 0.00 C ATOM 932 C HIS A 64 -12.652 13.411 11.576 1.00 0.00 C ATOM 933 O HIS A 64 -12.820 14.623 11.701 1.00 0.00 O ATOM 934 CB HIS A 64 -15.157 13.141 11.956 1.00 0.00 C ATOM 935 CG HIS A 64 -15.953 13.189 10.674 1.00 0.00 C ATOM 936 ND1 HIS A 64 -16.435 14.369 10.134 1.00 0.00 N ATOM 937 CD2 HIS A 64 -16.346 12.192 9.830 1.00 0.00 C ATOM 938 CE1 HIS A 64 -17.087 14.083 9.017 1.00 0.00 C ATOM 939 NE2 HIS A 64 -17.031 12.732 8.831 1.00 0.00 N ATOM 0 H HIS A 64 -13.571 10.628 12.854 1.00 0.00 H new ATOM 0 HA HIS A 64 -13.884 11.790 10.949 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -15.747 12.633 12.719 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -14.991 14.159 12.307 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -16.135 11.140 9.954 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -17.577 14.794 8.368 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -17.447 12.222 8.052 1.00 0.00 H new ATOM 947 N HIS A 65 -11.505 12.844 11.230 1.00 0.00 N ATOM 948 CA HIS A 65 -10.324 13.646 10.964 1.00 0.00 C ATOM 949 C HIS A 65 -9.823 14.270 12.268 1.00 0.00 C ATOM 950 O HIS A 65 -8.744 13.928 12.750 1.00 0.00 O ATOM 951 CB HIS A 65 -10.607 14.688 9.879 1.00 0.00 C ATOM 952 CG HIS A 65 -11.113 14.102 8.583 1.00 0.00 C ATOM 953 ND1 HIS A 65 -10.436 13.110 7.894 1.00 0.00 N ATOM 954 CD2 HIS A 65 -12.234 14.378 7.857 1.00 0.00 C ATOM 955 CE1 HIS A 65 -11.128 12.810 6.805 1.00 0.00 C ATOM 956 NE2 HIS A 65 -12.242 13.598 6.783 1.00 0.00 N ATOM 0 H HIS A 65 -11.369 11.838 11.128 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.528 13.010 10.576 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -11.342 15.400 10.256 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.693 15.248 9.680 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -12.988 15.108 8.113 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -10.858 12.072 6.065 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.962 13.589 6.061 1.00 0.00 H new ATOM 964 N HIS A 66 -10.630 15.174 12.803 1.00 0.00 N ATOM 965 CA HIS A 66 -10.283 15.849 14.042 1.00 0.00 C ATOM 966 C HIS A 66 -10.799 15.036 15.231 1.00 0.00 C ATOM 967 O HIS A 66 -11.171 15.600 16.258 1.00 0.00 O ATOM 968 CB HIS A 66 -10.798 17.289 14.040 1.00 0.00 C ATOM 969 CG HIS A 66 -10.256 18.134 12.911 1.00 0.00 C ATOM 970 ND1 HIS A 66 -10.327 19.516 12.909 1.00 0.00 N ATOM 971 CD2 HIS A 66 -9.633 17.778 11.751 1.00 0.00 C ATOM 972 CE1 HIS A 66 -9.770 19.961 11.792 1.00 0.00 C ATOM 973 NE2 HIS A 66 -9.341 18.882 11.076 1.00 0.00 N ATOM 0 H HIS A 66 -11.524 15.455 12.401 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.199 15.914 14.133 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -11.886 17.275 13.979 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.538 17.758 14.989 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -9.414 16.768 11.436 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -9.673 20.996 11.500 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -8.873 18.918 10.171 1.00 0.00 H new TER 981 HIS A 66