USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 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 43 CYS SG : rot 80:sc= 0.279 USER MOD Set 1.2: A 45 CYS SG : rot -74:sc= 0.0329 USER MOD Set 1.3: A 47 ASN : amide:sc= 0.205 K(o=-10,f=-9.4) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -12.4! C(o=-10!,f=-9.1!) USER MOD Set 1.5: A 61 CYS SG : rot 113:sc= 1.41 USER MOD Set 2.1: A 28 CYS SG : rot 156:sc= -0.881 USER MOD Set 2.2: A 31 CYS SG : rot -44:sc= 0.445 USER MOD Set 2.3: A 50 CYS SG : rot -129:sc= -0.568 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -6! C(o=-7!,f=-8.3!) USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0497 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.059 USER MOD Single : A 5 SER OG : rot 36:sc= 1.14 USER MOD Single : A 6 SER OG : rot 9:sc= 1.21 USER MOD Single : A 9 HIS : no HD1:sc= -0.0374 X(o=-0.037,f=-0.36) USER MOD Single : A 10 HIS : no HD1:sc= -0.0203 X(o=-0.02,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0652 X(o=-0.065,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.0238 (180deg=-0.21) USER MOD Single : A 34 LYS NZ :NH3+ -162:sc= -0.0331 (180deg=-0.473) USER MOD Single : A 48 ASN : amide:sc= -2.06! K(o=-2.1!,f=-1.3) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -76.805 46.724 20.501 1.00 0.00 N ATOM 2 CA GLY A 1 -76.063 46.725 19.254 1.00 0.00 C ATOM 3 C GLY A 1 -74.563 46.697 19.471 1.00 0.00 C ATOM 4 O GLY A 1 -74.074 47.098 20.527 1.00 0.00 O ATOM 0 H1 GLY A 1 -77.231 45.787 20.651 1.00 0.00 H new ATOM 0 H2 GLY A 1 -76.161 46.942 21.288 1.00 0.00 H new ATOM 0 H3 GLY A 1 -77.556 47.443 20.459 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -76.357 45.860 18.659 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -76.327 47.612 18.679 1.00 0.00 H new ATOM 8 N SER A 2 -73.830 46.219 18.470 1.00 0.00 N ATOM 9 CA SER A 2 -72.377 46.135 18.559 1.00 0.00 C ATOM 10 C SER A 2 -71.778 45.677 17.233 1.00 0.00 C ATOM 11 O SER A 2 -72.501 45.360 16.288 1.00 0.00 O ATOM 12 CB SER A 2 -71.969 45.172 19.676 1.00 0.00 C ATOM 13 OG SER A 2 -72.070 43.825 19.250 1.00 0.00 O ATOM 0 H SER A 2 -74.219 45.884 17.588 1.00 0.00 H new ATOM 0 HA SER A 2 -71.993 47.129 18.787 1.00 0.00 H new ATOM 0 HB2 SER A 2 -70.946 45.383 19.986 1.00 0.00 H new ATOM 0 HB3 SER A 2 -72.605 45.330 20.547 1.00 0.00 H new ATOM 0 HG SER A 2 -71.802 43.230 19.981 1.00 0.00 H new ATOM 19 N SER A 3 -70.451 45.645 17.170 1.00 0.00 N ATOM 20 CA SER A 3 -69.752 45.230 15.959 1.00 0.00 C ATOM 21 C SER A 3 -68.253 45.103 16.214 1.00 0.00 C ATOM 22 O SER A 3 -67.747 45.543 17.245 1.00 0.00 O ATOM 23 CB SER A 3 -70.006 46.231 14.830 1.00 0.00 C ATOM 24 OG SER A 3 -69.523 45.737 13.593 1.00 0.00 O ATOM 0 H SER A 3 -69.838 45.902 17.944 1.00 0.00 H new ATOM 0 HA SER A 3 -70.137 44.254 15.663 1.00 0.00 H new ATOM 0 HB2 SER A 3 -71.074 46.433 14.752 1.00 0.00 H new ATOM 0 HB3 SER A 3 -69.518 47.178 15.063 1.00 0.00 H new ATOM 0 HG SER A 3 -69.699 46.394 12.887 1.00 0.00 H new ATOM 30 N GLY A 4 -67.548 44.496 15.264 1.00 0.00 N ATOM 31 CA GLY A 4 -66.114 44.320 15.403 1.00 0.00 C ATOM 32 C GLY A 4 -65.545 43.362 14.375 1.00 0.00 C ATOM 33 O GLY A 4 -66.285 42.609 13.742 1.00 0.00 O ATOM 0 H GLY A 4 -67.944 44.123 14.401 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -65.621 45.287 15.306 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -65.892 43.949 16.403 1.00 0.00 H new ATOM 37 N SER A 5 -64.226 43.390 14.208 1.00 0.00 N ATOM 38 CA SER A 5 -63.559 42.521 13.246 1.00 0.00 C ATOM 39 C SER A 5 -62.058 42.466 13.514 1.00 0.00 C ATOM 40 O SER A 5 -61.543 43.182 14.372 1.00 0.00 O ATOM 41 CB SER A 5 -63.817 43.010 11.820 1.00 0.00 C ATOM 42 OG SER A 5 -65.043 42.504 11.321 1.00 0.00 O ATOM 0 H SER A 5 -63.599 44.005 14.726 1.00 0.00 H new ATOM 0 HA SER A 5 -63.967 41.516 13.357 1.00 0.00 H new ATOM 0 HB2 SER A 5 -63.836 44.100 11.804 1.00 0.00 H new ATOM 0 HB3 SER A 5 -62.999 42.696 11.171 1.00 0.00 H new ATOM 0 HG SER A 5 -65.698 42.459 12.048 1.00 0.00 H new ATOM 48 N SER A 6 -61.362 41.609 12.772 1.00 0.00 N ATOM 49 CA SER A 6 -59.921 41.457 12.931 1.00 0.00 C ATOM 50 C SER A 6 -59.326 40.670 11.767 1.00 0.00 C ATOM 51 O SER A 6 -60.050 40.174 10.904 1.00 0.00 O ATOM 52 CB SER A 6 -59.603 40.753 14.252 1.00 0.00 C ATOM 53 OG SER A 6 -59.656 41.661 15.339 1.00 0.00 O ATOM 0 H SER A 6 -61.773 41.010 12.056 1.00 0.00 H new ATOM 0 HA SER A 6 -59.475 42.452 12.941 1.00 0.00 H new ATOM 0 HB2 SER A 6 -60.313 39.943 14.416 1.00 0.00 H new ATOM 0 HB3 SER A 6 -58.612 40.302 14.198 1.00 0.00 H new ATOM 0 HG SER A 6 -60.018 42.518 15.032 1.00 0.00 H new ATOM 59 N GLY A 7 -58.001 40.559 11.751 1.00 0.00 N ATOM 60 CA GLY A 7 -57.331 39.832 10.689 1.00 0.00 C ATOM 61 C GLY A 7 -56.239 38.919 11.211 1.00 0.00 C ATOM 62 O GLY A 7 -55.785 39.069 12.346 1.00 0.00 O ATOM 0 H GLY A 7 -57.380 40.959 12.454 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -58.063 39.240 10.140 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -56.900 40.542 9.983 1.00 0.00 H new ATOM 66 N ILE A 8 -55.818 37.969 10.383 1.00 0.00 N ATOM 67 CA ILE A 8 -54.774 37.028 10.769 1.00 0.00 C ATOM 68 C ILE A 8 -53.767 36.831 9.640 1.00 0.00 C ATOM 69 O ILE A 8 -53.973 37.303 8.522 1.00 0.00 O ATOM 70 CB ILE A 8 -55.364 35.660 11.160 1.00 0.00 C ATOM 71 CG1 ILE A 8 -56.093 35.036 9.968 1.00 0.00 C ATOM 72 CG2 ILE A 8 -56.306 35.809 12.345 1.00 0.00 C ATOM 73 CD1 ILE A 8 -55.173 34.320 9.004 1.00 0.00 C ATOM 0 H ILE A 8 -56.184 37.831 9.441 1.00 0.00 H new ATOM 0 HA ILE A 8 -54.268 37.456 11.634 1.00 0.00 H new ATOM 0 HB ILE A 8 -54.548 34.998 11.450 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -56.839 34.332 10.337 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -56.631 35.818 9.432 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -56.715 34.834 12.610 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -55.759 36.216 13.196 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -57.120 36.484 12.080 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -55.758 33.903 8.185 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -54.443 35.025 8.606 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -54.654 33.516 9.526 1.00 0.00 H new ATOM 85 N HIS A 9 -52.679 36.129 9.941 1.00 0.00 N ATOM 86 CA HIS A 9 -51.641 35.867 8.951 1.00 0.00 C ATOM 87 C HIS A 9 -51.060 34.468 9.130 1.00 0.00 C ATOM 88 O HIS A 9 -51.440 33.739 10.047 1.00 0.00 O ATOM 89 CB HIS A 9 -50.529 36.911 9.058 1.00 0.00 C ATOM 90 CG HIS A 9 -49.454 36.543 10.034 1.00 0.00 C ATOM 91 ND1 HIS A 9 -48.226 36.047 9.650 1.00 0.00 N ATOM 92 CD2 HIS A 9 -49.428 36.602 11.386 1.00 0.00 C ATOM 93 CE1 HIS A 9 -47.491 35.816 10.723 1.00 0.00 C ATOM 94 NE2 HIS A 9 -48.197 36.145 11.790 1.00 0.00 N ATOM 0 H HIS A 9 -52.494 35.732 10.862 1.00 0.00 H new ATOM 0 HA HIS A 9 -52.094 35.929 7.961 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -50.082 37.055 8.075 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -50.965 37.865 9.353 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -50.226 36.945 12.028 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -46.484 35.425 10.727 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -47.880 36.072 12.757 1.00 0.00 H new ATOM 102 N HIS A 10 -50.138 34.097 8.247 1.00 0.00 N ATOM 103 CA HIS A 10 -49.505 32.785 8.308 1.00 0.00 C ATOM 104 C HIS A 10 -48.124 32.817 7.660 1.00 0.00 C ATOM 105 O HIS A 10 -47.750 33.800 7.018 1.00 0.00 O ATOM 106 CB HIS A 10 -50.381 31.740 7.617 1.00 0.00 C ATOM 107 CG HIS A 10 -50.937 32.198 6.304 1.00 0.00 C ATOM 108 ND1 HIS A 10 -52.285 32.380 6.079 1.00 0.00 N ATOM 109 CD2 HIS A 10 -50.317 32.513 5.142 1.00 0.00 C ATOM 110 CE1 HIS A 10 -52.471 32.785 4.836 1.00 0.00 C ATOM 111 NE2 HIS A 10 -51.293 32.875 4.246 1.00 0.00 N ATOM 0 H HIS A 10 -49.813 34.687 7.481 1.00 0.00 H new ATOM 0 HA HIS A 10 -49.388 32.514 9.357 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -49.795 30.835 7.458 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -51.206 31.474 8.279 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -49.254 32.485 4.955 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -53.425 33.005 4.379 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -51.134 33.166 3.281 1.00 0.00 H new ATOM 119 N LEU A 11 -47.370 31.737 7.831 1.00 0.00 N ATOM 120 CA LEU A 11 -46.030 31.641 7.263 1.00 0.00 C ATOM 121 C LEU A 11 -45.604 30.184 7.115 1.00 0.00 C ATOM 122 O LEU A 11 -45.695 29.387 8.049 1.00 0.00 O ATOM 123 CB LEU A 11 -45.027 32.391 8.143 1.00 0.00 C ATOM 124 CG LEU A 11 -43.772 32.907 7.439 1.00 0.00 C ATOM 125 CD1 LEU A 11 -44.080 34.175 6.658 1.00 0.00 C ATOM 126 CD2 LEU A 11 -42.660 33.157 8.447 1.00 0.00 C ATOM 0 H LEU A 11 -47.664 30.915 8.359 1.00 0.00 H new ATOM 0 HA LEU A 11 -46.048 32.097 6.273 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -45.538 33.239 8.600 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -44.719 31.730 8.953 1.00 0.00 H new ATOM 0 HG LEU A 11 -43.435 32.145 6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -43.174 34.527 6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -44.844 33.965 5.909 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -44.443 34.943 7.340 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -41.774 33.524 7.928 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -42.988 33.900 9.174 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -42.420 32.227 8.962 1.00 0.00 H new ATOM 138 N PRO A 12 -45.124 29.826 5.915 1.00 0.00 N ATOM 139 CA PRO A 12 -44.671 28.464 5.617 1.00 0.00 C ATOM 140 C PRO A 12 -43.380 28.110 6.347 1.00 0.00 C ATOM 141 O PRO A 12 -42.537 28.965 6.618 1.00 0.00 O ATOM 142 CB PRO A 12 -44.440 28.490 4.104 1.00 0.00 C ATOM 143 CG PRO A 12 -44.164 29.920 3.788 1.00 0.00 C ATOM 144 CD PRO A 12 -44.986 30.724 4.756 1.00 0.00 C ATOM 0 HA PRO A 12 -45.394 27.714 5.939 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -43.602 27.853 3.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -45.314 28.127 3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -43.103 30.146 3.896 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -44.436 30.152 2.758 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -44.490 31.656 5.027 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -45.956 30.989 4.336 1.00 0.00 H new ATOM 152 N PRO A 13 -43.220 26.819 6.674 1.00 0.00 N ATOM 153 CA PRO A 13 -42.033 26.322 7.377 1.00 0.00 C ATOM 154 C PRO A 13 -40.785 26.357 6.502 1.00 0.00 C ATOM 155 O PRO A 13 -40.872 26.309 5.275 1.00 0.00 O ATOM 156 CB PRO A 13 -42.404 24.877 7.721 1.00 0.00 C ATOM 157 CG PRO A 13 -43.416 24.491 6.698 1.00 0.00 C ATOM 158 CD PRO A 13 -44.184 25.745 6.383 1.00 0.00 C ATOM 0 HA PRO A 13 -41.788 26.932 8.246 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -41.532 24.224 7.681 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -42.812 24.802 8.729 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -42.936 24.093 5.804 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -44.078 23.713 7.078 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -44.508 25.767 5.342 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -45.080 25.832 6.997 1.00 0.00 H new ATOM 166 N VAL A 14 -39.622 26.440 7.142 1.00 0.00 N ATOM 167 CA VAL A 14 -38.355 26.480 6.422 1.00 0.00 C ATOM 168 C VAL A 14 -37.468 25.301 6.804 1.00 0.00 C ATOM 169 O VAL A 14 -37.329 24.971 7.982 1.00 0.00 O ATOM 170 CB VAL A 14 -37.594 27.791 6.696 1.00 0.00 C ATOM 171 CG1 VAL A 14 -37.274 27.923 8.177 1.00 0.00 C ATOM 172 CG2 VAL A 14 -36.325 27.856 5.860 1.00 0.00 C ATOM 0 H VAL A 14 -39.532 26.481 8.157 1.00 0.00 H new ATOM 0 HA VAL A 14 -38.593 26.422 5.360 1.00 0.00 H new ATOM 0 HB VAL A 14 -38.232 28.627 6.411 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -36.736 28.855 8.351 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -38.201 27.926 8.751 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -36.655 27.083 8.492 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -35.801 28.789 6.067 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -35.680 27.014 6.111 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -36.584 27.812 4.802 1.00 0.00 H new ATOM 182 N LYS A 15 -36.868 24.669 5.801 1.00 0.00 N ATOM 183 CA LYS A 15 -35.992 23.526 6.031 1.00 0.00 C ATOM 184 C LYS A 15 -35.343 23.067 4.729 1.00 0.00 C ATOM 185 O LYS A 15 -35.960 23.119 3.666 1.00 0.00 O ATOM 186 CB LYS A 15 -36.778 22.372 6.656 1.00 0.00 C ATOM 187 CG LYS A 15 -35.905 21.210 7.099 1.00 0.00 C ATOM 188 CD LYS A 15 -36.739 19.991 7.457 1.00 0.00 C ATOM 189 CE LYS A 15 -37.328 20.109 8.854 1.00 0.00 C ATOM 190 NZ LYS A 15 -37.511 18.776 9.493 1.00 0.00 N ATOM 0 H LYS A 15 -36.972 24.929 4.820 1.00 0.00 H new ATOM 0 HA LYS A 15 -35.205 23.836 6.719 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -37.334 22.746 7.516 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -37.511 22.010 5.935 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -35.207 20.953 6.302 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -35.308 21.510 7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -37.543 19.873 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -36.121 19.095 7.396 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -36.673 20.722 9.474 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -38.289 20.621 8.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -37.914 18.899 10.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -38.156 18.200 8.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -36.591 18.297 9.567 1.00 0.00 H new ATOM 204 N ALA A 16 -34.096 22.617 4.821 1.00 0.00 N ATOM 205 CA ALA A 16 -33.366 22.146 3.651 1.00 0.00 C ATOM 206 C ALA A 16 -32.577 20.881 3.970 1.00 0.00 C ATOM 207 O ALA A 16 -31.908 20.780 4.998 1.00 0.00 O ATOM 208 CB ALA A 16 -32.436 23.235 3.135 1.00 0.00 C ATOM 0 H ALA A 16 -33.570 22.569 5.694 1.00 0.00 H new ATOM 0 HA ALA A 16 -34.091 21.905 2.874 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -31.897 22.869 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -33.021 24.113 2.860 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -31.723 23.504 3.914 1.00 0.00 H new ATOM 214 N PRO A 17 -32.655 19.891 3.068 1.00 0.00 N ATOM 215 CA PRO A 17 -31.954 18.614 3.231 1.00 0.00 C ATOM 216 C PRO A 17 -30.443 18.759 3.086 1.00 0.00 C ATOM 217 O PRO A 17 -29.897 18.602 1.993 1.00 0.00 O ATOM 218 CB PRO A 17 -32.520 17.751 2.101 1.00 0.00 C ATOM 219 CG PRO A 17 -32.967 18.727 1.067 1.00 0.00 C ATOM 220 CD PRO A 17 -33.434 19.942 1.819 1.00 0.00 C ATOM 0 HA PRO A 17 -32.104 18.191 4.224 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -31.765 17.072 1.705 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -33.350 17.136 2.450 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -32.152 18.978 0.388 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -33.771 18.311 0.459 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -33.240 20.859 1.262 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -34.506 19.907 2.012 1.00 0.00 H new ATOM 402 N HIS A 27 -5.072 5.826 -6.215 1.00 0.00 N ATOM 403 CA HIS A 27 -4.711 5.309 -7.531 1.00 0.00 C ATOM 404 C HIS A 27 -3.201 5.129 -7.649 1.00 0.00 C ATOM 405 O HIS A 27 -2.429 6.008 -7.265 1.00 0.00 O ATOM 406 CB HIS A 27 -5.212 6.250 -8.627 1.00 0.00 C ATOM 407 CG HIS A 27 -5.050 7.701 -8.290 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.115 8.535 -8.022 1.00 0.00 N ATOM 409 CD2 HIS A 27 -3.939 8.465 -8.177 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.666 9.749 -7.761 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.348 9.734 -7.848 1.00 0.00 N ATOM 0 HA HIS A 27 -5.185 4.335 -7.654 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.674 6.038 -9.551 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.265 6.045 -8.817 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.920 8.138 -8.319 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.273 10.608 -7.518 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.734 10.534 -7.696 1.00 0.00 H new ATOM 419 N CYS A 28 -2.786 3.985 -8.182 1.00 0.00 N ATOM 420 CA CYS A 28 -1.368 3.688 -8.349 1.00 0.00 C ATOM 421 C CYS A 28 -0.577 4.961 -8.635 1.00 0.00 C ATOM 422 O CYS A 28 -1.034 5.839 -9.368 1.00 0.00 O ATOM 423 CB CYS A 28 -1.167 2.684 -9.485 1.00 0.00 C ATOM 424 SG CYS A 28 0.556 2.127 -9.689 1.00 0.00 S ATOM 0 H CYS A 28 -3.412 3.248 -8.506 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.001 3.253 -7.419 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.799 1.815 -9.304 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.505 3.135 -10.418 1.00 0.00 H new ATOM 0 HG CYS A 28 0.570 0.963 -10.267 1.00 0.00 H new ATOM 429 N PHE A 29 0.614 5.055 -8.052 1.00 0.00 N ATOM 430 CA PHE A 29 1.470 6.220 -8.242 1.00 0.00 C ATOM 431 C PHE A 29 2.394 6.025 -9.441 1.00 0.00 C ATOM 432 O PHE A 29 2.950 6.987 -9.973 1.00 0.00 O ATOM 433 CB PHE A 29 2.298 6.483 -6.983 1.00 0.00 C ATOM 434 CG PHE A 29 3.166 7.704 -7.081 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.608 8.972 -7.047 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.541 7.584 -7.205 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.406 10.097 -7.138 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.344 8.706 -7.296 1.00 0.00 C ATOM 439 CZ PHE A 29 4.775 9.964 -7.261 1.00 0.00 C ATOM 0 H PHE A 29 1.008 4.337 -7.444 1.00 0.00 H new ATOM 0 HA PHE A 29 0.831 7.082 -8.434 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.626 6.592 -6.132 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.927 5.615 -6.783 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.538 9.082 -6.948 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.991 6.602 -7.231 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.959 11.080 -7.113 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.414 8.599 -7.394 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.400 10.842 -7.330 1.00 0.00 H new ATOM 449 N LEU A 30 2.554 4.775 -9.860 1.00 0.00 N ATOM 450 CA LEU A 30 3.411 4.453 -10.996 1.00 0.00 C ATOM 451 C LEU A 30 2.695 4.730 -12.314 1.00 0.00 C ATOM 452 O LEU A 30 3.045 5.662 -13.039 1.00 0.00 O ATOM 453 CB LEU A 30 3.841 2.986 -10.935 1.00 0.00 C ATOM 454 CG LEU A 30 4.734 2.500 -12.077 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.078 3.211 -12.044 1.00 0.00 C ATOM 456 CD2 LEU A 30 4.924 0.992 -12.001 1.00 0.00 C ATOM 0 H LEU A 30 2.102 3.968 -9.431 1.00 0.00 H new ATOM 0 HA LEU A 30 4.296 5.088 -10.944 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.366 2.821 -9.994 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.945 2.366 -10.912 1.00 0.00 H new ATOM 0 HG LEU A 30 4.244 2.737 -13.021 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.700 2.852 -12.864 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.924 4.285 -12.149 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.575 3.006 -11.096 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.562 0.664 -12.821 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.391 0.732 -11.051 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.955 0.499 -12.076 1.00 0.00 H new ATOM 468 N CYS A 31 1.690 3.916 -12.618 1.00 0.00 N ATOM 469 CA CYS A 31 0.923 4.074 -13.848 1.00 0.00 C ATOM 470 C CYS A 31 -0.228 5.055 -13.649 1.00 0.00 C ATOM 471 O CYS A 31 -0.422 5.971 -14.447 1.00 0.00 O ATOM 472 CB CYS A 31 0.380 2.721 -14.313 1.00 0.00 C ATOM 473 SG CYS A 31 -0.731 1.915 -13.115 1.00 0.00 S ATOM 0 H CYS A 31 1.387 3.140 -12.029 1.00 0.00 H new ATOM 0 HA CYS A 31 1.589 4.473 -14.613 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.155 2.860 -15.252 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.219 2.056 -14.519 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.229 2.017 -11.920 1.00 0.00 H new ATOM 478 N GLY A 32 -0.990 4.855 -12.578 1.00 0.00 N ATOM 479 CA GLY A 32 -2.113 5.730 -12.293 1.00 0.00 C ATOM 480 C GLY A 32 -3.444 5.011 -12.379 1.00 0.00 C ATOM 481 O GLY A 32 -4.476 5.628 -12.644 1.00 0.00 O ATOM 0 H GLY A 32 -0.850 4.103 -11.903 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.996 6.153 -11.295 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.108 6.563 -12.995 1.00 0.00 H new ATOM 485 N LYS A 33 -3.423 3.701 -12.158 1.00 0.00 N ATOM 486 CA LYS A 33 -4.637 2.895 -12.212 1.00 0.00 C ATOM 487 C LYS A 33 -5.374 2.930 -10.877 1.00 0.00 C ATOM 488 O LYS A 33 -4.759 2.834 -9.814 1.00 0.00 O ATOM 489 CB LYS A 33 -4.299 1.450 -12.583 1.00 0.00 C ATOM 490 CG LYS A 33 -5.503 0.523 -12.582 1.00 0.00 C ATOM 491 CD LYS A 33 -5.115 -0.895 -12.964 1.00 0.00 C ATOM 492 CE LYS A 33 -4.716 -0.988 -14.429 1.00 0.00 C ATOM 493 NZ LYS A 33 -5.869 -0.731 -15.335 1.00 0.00 N ATOM 0 H LYS A 33 -2.577 3.174 -11.939 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.289 3.317 -12.977 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.841 1.435 -13.572 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.557 1.068 -11.882 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.962 0.522 -11.593 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.252 0.897 -13.280 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.287 -1.228 -12.338 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.951 -1.567 -12.770 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.924 -0.268 -14.636 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.308 -1.978 -14.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.632 -1.047 -16.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.701 -1.254 -14.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.081 0.287 -15.347 1.00 0.00 H new ATOM 507 N LYS A 34 -6.694 3.066 -10.938 1.00 0.00 N ATOM 508 CA LYS A 34 -7.515 3.110 -9.734 1.00 0.00 C ATOM 509 C LYS A 34 -7.195 1.937 -8.813 1.00 0.00 C ATOM 510 O LYS A 34 -7.117 0.790 -9.255 1.00 0.00 O ATOM 511 CB LYS A 34 -9.000 3.091 -10.104 1.00 0.00 C ATOM 512 CG LYS A 34 -9.357 2.034 -11.134 1.00 0.00 C ATOM 513 CD LYS A 34 -9.812 0.743 -10.475 1.00 0.00 C ATOM 514 CE LYS A 34 -11.321 0.717 -10.282 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.727 1.353 -8.999 1.00 0.00 N ATOM 0 H LYS A 34 -7.218 3.148 -11.809 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.290 4.036 -9.205 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.588 2.921 -9.202 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.282 4.071 -10.489 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -10.148 2.410 -11.783 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.492 1.835 -11.767 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -9.508 -0.106 -11.087 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -9.319 0.633 -9.509 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.802 1.234 -11.112 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -11.672 -0.315 -10.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.693 1.056 -8.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -11.074 1.060 -8.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.698 2.388 -9.100 1.00 0.00 H new ATOM 604 N PHE A 41 -2.548 -1.668 -2.551 1.00 0.00 N ATOM 605 CA PHE A 41 -1.481 -2.260 -1.752 1.00 0.00 C ATOM 606 C PHE A 41 -0.485 -1.196 -1.301 1.00 0.00 C ATOM 607 O PHE A 41 -0.438 -0.100 -1.858 1.00 0.00 O ATOM 608 CB PHE A 41 -0.758 -3.346 -2.552 1.00 0.00 C ATOM 609 CG PHE A 41 -1.675 -4.412 -3.080 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.512 -4.154 -4.153 1.00 0.00 C ATOM 611 CD2 PHE A 41 -1.699 -5.671 -2.503 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.357 -5.134 -4.641 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.542 -6.655 -2.986 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.371 -6.385 -4.057 1.00 0.00 C ATOM 0 HA PHE A 41 -1.931 -2.710 -0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.234 -2.882 -3.388 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.001 -3.810 -1.919 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.505 -3.177 -4.613 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.052 -5.887 -1.666 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.005 -4.921 -5.478 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -2.552 -7.632 -2.527 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.030 -7.152 -4.437 1.00 0.00 H new ATOM 624 N GLU A 42 0.309 -1.528 -0.288 1.00 0.00 N ATOM 625 CA GLU A 42 1.303 -0.601 0.239 1.00 0.00 C ATOM 626 C GLU A 42 2.714 -1.148 0.045 1.00 0.00 C ATOM 627 O GLU A 42 2.956 -2.345 0.207 1.00 0.00 O ATOM 628 CB GLU A 42 1.047 -0.333 1.724 1.00 0.00 C ATOM 629 CG GLU A 42 0.097 0.824 1.979 1.00 0.00 C ATOM 630 CD GLU A 42 0.039 1.220 3.442 1.00 0.00 C ATOM 631 OE1 GLU A 42 -0.307 0.359 4.277 1.00 0.00 O ATOM 632 OE2 GLU A 42 0.340 2.392 3.751 1.00 0.00 O ATOM 0 H GLU A 42 0.283 -2.432 0.184 1.00 0.00 H new ATOM 0 HA GLU A 42 1.216 0.336 -0.312 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.640 -1.234 2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.997 -0.127 2.216 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.410 1.683 1.386 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.902 0.550 1.641 1.00 0.00 H new ATOM 639 N CYS A 43 3.643 -0.264 -0.304 1.00 0.00 N ATOM 640 CA CYS A 43 5.030 -0.656 -0.521 1.00 0.00 C ATOM 641 C CYS A 43 5.916 -0.181 0.627 1.00 0.00 C ATOM 642 O CYS A 43 5.526 0.687 1.407 1.00 0.00 O ATOM 643 CB CYS A 43 5.542 -0.085 -1.845 1.00 0.00 C ATOM 644 SG CYS A 43 7.218 -0.638 -2.294 1.00 0.00 S ATOM 0 H CYS A 43 3.460 0.730 -0.443 1.00 0.00 H new ATOM 0 HA CYS A 43 5.071 -1.744 -0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.853 -0.367 -2.641 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.533 1.003 -1.787 1.00 0.00 H new ATOM 0 HG CYS A 43 7.158 -1.830 -2.809 1.00 0.00 H new ATOM 649 N ARG A 44 7.110 -0.757 0.722 1.00 0.00 N ATOM 650 CA ARG A 44 8.051 -0.393 1.775 1.00 0.00 C ATOM 651 C ARG A 44 8.238 1.120 1.838 1.00 0.00 C ATOM 652 O ARG A 44 8.447 1.686 2.912 1.00 0.00 O ATOM 653 CB ARG A 44 9.400 -1.075 1.539 1.00 0.00 C ATOM 654 CG ARG A 44 9.308 -2.588 1.434 1.00 0.00 C ATOM 655 CD ARG A 44 9.445 -3.251 2.795 1.00 0.00 C ATOM 656 NE ARG A 44 9.385 -4.708 2.704 1.00 0.00 N ATOM 657 CZ ARG A 44 9.107 -5.498 3.734 1.00 0.00 C ATOM 658 NH1 ARG A 44 8.863 -4.975 4.928 1.00 0.00 N ATOM 659 NH2 ARG A 44 9.071 -6.814 3.572 1.00 0.00 N ATOM 0 H ARG A 44 7.448 -1.477 0.083 1.00 0.00 H new ATOM 0 HA ARG A 44 7.642 -0.731 2.727 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.841 -0.682 0.623 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.076 -0.816 2.354 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.353 -2.865 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.089 -2.956 0.769 1.00 0.00 H new ATOM 0 HD2 ARG A 44 10.391 -2.955 3.249 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.651 -2.896 3.452 1.00 0.00 H new ATOM 0 HE ARG A 44 9.567 -5.142 1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.889 -3.963 5.057 1.00 0.00 H new ATOM 0 HH12 ARG A 44 8.650 -5.584 5.718 1.00 0.00 H new ATOM 0 HH21 ARG A 44 9.257 -7.220 2.655 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.857 -7.420 4.364 1.00 0.00 H new ATOM 673 N CYS A 45 8.161 1.769 0.682 1.00 0.00 N ATOM 674 CA CYS A 45 8.322 3.216 0.604 1.00 0.00 C ATOM 675 C CYS A 45 7.056 3.930 1.070 1.00 0.00 C ATOM 676 O CYS A 45 7.118 5.024 1.630 1.00 0.00 O ATOM 677 CB CYS A 45 8.661 3.637 -0.827 1.00 0.00 C ATOM 678 SG CYS A 45 7.367 3.238 -2.046 1.00 0.00 S ATOM 0 H CYS A 45 7.988 1.315 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 45 9.142 3.501 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.843 4.712 -0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.590 3.152 -1.127 1.00 0.00 H new ATOM 0 HG CYS A 45 7.373 1.960 -2.283 1.00 0.00 H new ATOM 683 N GLY A 46 5.908 3.302 0.832 1.00 0.00 N ATOM 684 CA GLY A 46 4.644 3.892 1.233 1.00 0.00 C ATOM 685 C GLY A 46 3.735 4.173 0.053 1.00 0.00 C ATOM 686 O GLY A 46 2.522 3.989 0.138 1.00 0.00 O ATOM 0 H GLY A 46 5.831 2.396 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.137 3.221 1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.834 4.821 1.770 1.00 0.00 H new ATOM 690 N ASN A 47 4.324 4.622 -1.051 1.00 0.00 N ATOM 691 CA ASN A 47 3.559 4.932 -2.253 1.00 0.00 C ATOM 692 C ASN A 47 2.576 3.811 -2.576 1.00 0.00 C ATOM 693 O ASN A 47 2.913 2.631 -2.486 1.00 0.00 O ATOM 694 CB ASN A 47 4.500 5.158 -3.438 1.00 0.00 C ATOM 695 CG ASN A 47 5.294 6.444 -3.309 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.724 7.531 -3.215 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.616 6.324 -3.304 1.00 0.00 N ATOM 0 H ASN A 47 5.328 4.779 -1.138 1.00 0.00 H new ATOM 0 HA ASN A 47 2.993 5.845 -2.068 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.188 4.316 -3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.919 5.184 -4.360 1.00 0.00 H new ATOM 0 HD21 ASN A 47 7.203 7.154 -3.220 1.00 0.00 H new ATOM 0 HD22 ASN A 47 7.045 5.402 -3.384 1.00 0.00 H new ATOM 704 N ASN A 48 1.359 4.188 -2.955 1.00 0.00 N ATOM 705 CA ASN A 48 0.327 3.215 -3.292 1.00 0.00 C ATOM 706 C ASN A 48 0.392 2.843 -4.770 1.00 0.00 C ATOM 707 O ASN A 48 0.352 3.711 -5.642 1.00 0.00 O ATOM 708 CB ASN A 48 -1.058 3.771 -2.954 1.00 0.00 C ATOM 709 CG ASN A 48 -1.558 4.750 -3.999 1.00 0.00 C ATOM 710 OD1 ASN A 48 -0.990 5.827 -4.179 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.627 4.378 -4.694 1.00 0.00 N ATOM 0 H ASN A 48 1.064 5.161 -3.036 1.00 0.00 H new ATOM 0 HA ASN A 48 0.504 2.316 -2.702 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.766 2.947 -2.864 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.021 4.267 -1.984 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.009 4.995 -5.411 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -3.066 3.476 -4.511 1.00 0.00 H new ATOM 718 N PHE A 49 0.491 1.547 -5.045 1.00 0.00 N ATOM 719 CA PHE A 49 0.562 1.059 -6.417 1.00 0.00 C ATOM 720 C PHE A 49 -0.554 0.057 -6.696 1.00 0.00 C ATOM 721 O PHE A 49 -1.310 -0.314 -5.798 1.00 0.00 O ATOM 722 CB PHE A 49 1.923 0.411 -6.681 1.00 0.00 C ATOM 723 CG PHE A 49 3.080 1.352 -6.501 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.376 2.301 -7.466 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.872 1.288 -5.366 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.439 3.168 -7.303 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.936 2.153 -5.197 1.00 0.00 C ATOM 728 CZ PHE A 49 5.221 3.093 -6.167 1.00 0.00 C ATOM 0 H PHE A 49 0.524 0.815 -4.335 1.00 0.00 H new ATOM 0 HA PHE A 49 0.437 1.911 -7.086 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.048 -0.439 -6.010 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.939 0.019 -7.698 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.768 2.364 -8.357 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.655 0.553 -4.605 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.658 3.904 -8.063 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.544 2.094 -4.307 1.00 0.00 H new ATOM 0 HZ PHE A 49 6.054 3.768 -6.038 1.00 0.00 H new ATOM 738 N CYS A 50 -0.651 -0.378 -7.948 1.00 0.00 N ATOM 739 CA CYS A 50 -1.674 -1.337 -8.349 1.00 0.00 C ATOM 740 C CYS A 50 -1.199 -2.768 -8.116 1.00 0.00 C ATOM 741 O CYS A 50 -0.006 -3.017 -7.946 1.00 0.00 O ATOM 742 CB CYS A 50 -2.037 -1.141 -9.822 1.00 0.00 C ATOM 743 SG CYS A 50 -0.652 -1.419 -10.972 1.00 0.00 S ATOM 0 H CYS A 50 -0.033 -0.081 -8.703 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.560 -1.163 -7.738 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.850 -1.820 -10.078 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.413 -0.127 -9.961 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.549 -0.406 -11.780 1.00 0.00 H new ATOM 748 N ALA A 51 -2.142 -3.705 -8.109 1.00 0.00 N ATOM 749 CA ALA A 51 -1.820 -5.111 -7.900 1.00 0.00 C ATOM 750 C ALA A 51 -0.715 -5.568 -8.846 1.00 0.00 C ATOM 751 O ALA A 51 -0.025 -6.553 -8.580 1.00 0.00 O ATOM 752 CB ALA A 51 -3.063 -5.969 -8.083 1.00 0.00 C ATOM 0 H ALA A 51 -3.135 -3.515 -8.246 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.458 -5.228 -6.878 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.808 -7.017 -7.924 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.823 -5.667 -7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.449 -5.839 -9.094 1.00 0.00 H new ATOM 758 N SER A 52 -0.553 -4.848 -9.951 1.00 0.00 N ATOM 759 CA SER A 52 0.466 -5.182 -10.939 1.00 0.00 C ATOM 760 C SER A 52 1.818 -4.594 -10.547 1.00 0.00 C ATOM 761 O SER A 52 2.865 -5.188 -10.804 1.00 0.00 O ATOM 762 CB SER A 52 0.055 -4.669 -12.320 1.00 0.00 C ATOM 763 OG SER A 52 0.900 -5.192 -13.331 1.00 0.00 O ATOM 0 H SER A 52 -1.115 -4.029 -10.185 1.00 0.00 H new ATOM 0 HA SER A 52 0.559 -6.267 -10.975 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.978 -4.951 -12.523 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.097 -3.580 -12.334 1.00 0.00 H new ATOM 0 HG SER A 52 0.615 -4.850 -14.204 1.00 0.00 H new ATOM 769 N HIS A 53 1.787 -3.421 -9.922 1.00 0.00 N ATOM 770 CA HIS A 53 3.009 -2.751 -9.493 1.00 0.00 C ATOM 771 C HIS A 53 3.052 -2.620 -7.973 1.00 0.00 C ATOM 772 O HIS A 53 3.742 -1.755 -7.434 1.00 0.00 O ATOM 773 CB HIS A 53 3.111 -1.368 -10.138 1.00 0.00 C ATOM 774 CG HIS A 53 2.910 -1.383 -11.622 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.284 -0.363 -12.307 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.257 -2.302 -12.553 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.254 -0.655 -13.595 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.838 -1.826 -13.771 1.00 0.00 N ATOM 0 H HIS A 53 0.929 -2.915 -9.702 1.00 0.00 H new ATOM 0 HA HIS A 53 3.857 -3.357 -9.813 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.369 -0.710 -9.686 1.00 0.00 H new ATOM 0 HB3 HIS A 53 4.091 -0.944 -9.917 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.768 -3.236 -12.372 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.825 -0.040 -14.372 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.958 -2.300 -14.666 1.00 0.00 H new ATOM 786 N ARG A 54 2.311 -3.485 -7.289 1.00 0.00 N ATOM 787 CA ARG A 54 2.263 -3.465 -5.832 1.00 0.00 C ATOM 788 C ARG A 54 3.625 -3.815 -5.238 1.00 0.00 C ATOM 789 O ARG A 54 3.962 -3.383 -4.136 1.00 0.00 O ATOM 790 CB ARG A 54 1.205 -4.445 -5.321 1.00 0.00 C ATOM 791 CG ARG A 54 1.655 -5.897 -5.350 1.00 0.00 C ATOM 792 CD ARG A 54 0.483 -6.848 -5.164 1.00 0.00 C ATOM 793 NE ARG A 54 0.909 -8.149 -4.656 1.00 0.00 N ATOM 794 CZ ARG A 54 0.074 -9.153 -4.414 1.00 0.00 C ATOM 795 NH1 ARG A 54 -1.226 -9.006 -4.634 1.00 0.00 N ATOM 796 NH2 ARG A 54 0.538 -10.307 -3.953 1.00 0.00 N ATOM 0 H ARG A 54 1.736 -4.208 -7.720 1.00 0.00 H new ATOM 0 HA ARG A 54 1.996 -2.456 -5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.937 -4.177 -4.299 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.304 -4.341 -5.925 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.148 -6.107 -6.299 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.391 -6.067 -4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.236 -6.407 -4.473 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.030 -6.981 -6.116 1.00 0.00 H new ATOM 0 HE ARG A 54 1.903 -8.295 -4.477 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -1.586 -8.120 -4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.865 -9.779 -4.447 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.537 -10.424 -3.784 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.104 -11.077 -3.767 1.00 0.00 H new ATOM 810 N TYR A 55 4.402 -4.600 -5.976 1.00 0.00 N ATOM 811 CA TYR A 55 5.725 -5.011 -5.522 1.00 0.00 C ATOM 812 C TYR A 55 6.738 -3.885 -5.708 1.00 0.00 C ATOM 813 O TYR A 55 6.659 -3.116 -6.665 1.00 0.00 O ATOM 814 CB TYR A 55 6.184 -6.256 -6.283 1.00 0.00 C ATOM 815 CG TYR A 55 5.081 -7.262 -6.519 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.261 -7.174 -7.637 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.860 -8.303 -5.625 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.251 -8.091 -7.856 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.854 -9.225 -5.837 1.00 0.00 C ATOM 820 CZ TYR A 55 3.052 -9.115 -6.954 1.00 0.00 C ATOM 821 OH TYR A 55 2.048 -10.031 -7.170 1.00 0.00 O ATOM 0 H TYR A 55 4.138 -4.964 -6.891 1.00 0.00 H new ATOM 0 HA TYR A 55 5.661 -5.246 -4.460 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.599 -5.952 -7.244 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.989 -6.736 -5.726 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.416 -6.375 -8.347 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.486 -8.392 -4.749 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.621 -8.006 -8.729 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.696 -10.028 -5.132 1.00 0.00 H new ATOM 0 HH TYR A 55 2.042 -10.688 -6.443 1.00 0.00 H new ATOM 831 N ALA A 56 7.690 -3.796 -4.784 1.00 0.00 N ATOM 832 CA ALA A 56 8.720 -2.768 -4.846 1.00 0.00 C ATOM 833 C ALA A 56 9.429 -2.781 -6.196 1.00 0.00 C ATOM 834 O ALA A 56 9.461 -1.771 -6.900 1.00 0.00 O ATOM 835 CB ALA A 56 9.725 -2.959 -3.719 1.00 0.00 C ATOM 0 H ALA A 56 7.768 -4.424 -3.984 1.00 0.00 H new ATOM 0 HA ALA A 56 8.237 -1.798 -4.728 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.489 -2.184 -3.778 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.213 -2.892 -2.759 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.194 -3.939 -3.812 1.00 0.00 H new ATOM 841 N GLU A 57 9.996 -3.929 -6.551 1.00 0.00 N ATOM 842 CA GLU A 57 10.705 -4.071 -7.818 1.00 0.00 C ATOM 843 C GLU A 57 9.836 -3.606 -8.983 1.00 0.00 C ATOM 844 O GLU A 57 10.313 -2.936 -9.898 1.00 0.00 O ATOM 845 CB GLU A 57 11.127 -5.526 -8.031 1.00 0.00 C ATOM 846 CG GLU A 57 9.962 -6.502 -8.049 1.00 0.00 C ATOM 847 CD GLU A 57 10.384 -7.907 -8.433 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.312 -8.043 -9.257 1.00 0.00 O ATOM 849 OE2 GLU A 57 9.785 -8.870 -7.910 1.00 0.00 O ATOM 0 H GLU A 57 9.979 -4.774 -5.980 1.00 0.00 H new ATOM 0 HA GLU A 57 11.596 -3.444 -7.779 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.670 -5.604 -8.973 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.819 -5.814 -7.240 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.495 -6.523 -7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.207 -6.148 -8.752 1.00 0.00 H new ATOM 856 N ALA A 58 8.558 -3.968 -8.941 1.00 0.00 N ATOM 857 CA ALA A 58 7.622 -3.588 -9.992 1.00 0.00 C ATOM 858 C ALA A 58 7.790 -2.121 -10.372 1.00 0.00 C ATOM 859 O ALA A 58 7.671 -1.754 -11.542 1.00 0.00 O ATOM 860 CB ALA A 58 6.192 -3.859 -9.548 1.00 0.00 C ATOM 0 H ALA A 58 8.147 -4.524 -8.191 1.00 0.00 H new ATOM 0 HA ALA A 58 7.838 -4.192 -10.873 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.504 -3.571 -10.342 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.073 -4.921 -9.332 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.974 -3.280 -8.651 1.00 0.00 H new ATOM 866 N HIS A 59 8.068 -1.284 -9.377 1.00 0.00 N ATOM 867 CA HIS A 59 8.253 0.144 -9.609 1.00 0.00 C ATOM 868 C HIS A 59 9.618 0.604 -9.105 1.00 0.00 C ATOM 869 O HIS A 59 9.745 1.679 -8.520 1.00 0.00 O ATOM 870 CB HIS A 59 7.146 0.942 -8.918 1.00 0.00 C ATOM 871 CG HIS A 59 7.126 0.773 -7.430 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.289 -0.113 -6.784 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.848 1.381 -6.460 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.495 -0.041 -5.482 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.437 0.858 -5.258 1.00 0.00 N ATOM 0 H HIS A 59 8.170 -1.570 -8.403 1.00 0.00 H new ATOM 0 HA HIS A 59 8.203 0.322 -10.683 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.270 1.999 -9.154 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.182 0.636 -9.323 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.616 -0.728 -7.241 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.606 2.137 -6.604 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.981 -0.619 -4.728 1.00 0.00 H new ATOM 883 N GLY A 60 10.637 -0.219 -9.336 1.00 0.00 N ATOM 884 CA GLY A 60 11.978 0.120 -8.898 1.00 0.00 C ATOM 885 C GLY A 60 11.985 0.892 -7.593 1.00 0.00 C ATOM 886 O GLY A 60 12.546 1.985 -7.512 1.00 0.00 O ATOM 0 H GLY A 60 10.557 -1.114 -9.819 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.560 -0.794 -8.779 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.470 0.712 -9.670 1.00 0.00 H new ATOM 890 N CYS A 61 11.358 0.323 -6.569 1.00 0.00 N ATOM 891 CA CYS A 61 11.291 0.965 -5.261 1.00 0.00 C ATOM 892 C CYS A 61 12.620 1.629 -4.913 1.00 0.00 C ATOM 893 O CYS A 61 13.679 1.196 -5.365 1.00 0.00 O ATOM 894 CB CYS A 61 10.923 -0.059 -4.186 1.00 0.00 C ATOM 895 SG CYS A 61 10.383 0.679 -2.610 1.00 0.00 S ATOM 0 H CYS A 61 10.889 -0.581 -6.619 1.00 0.00 H new ATOM 0 HA CYS A 61 10.520 1.734 -5.300 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.127 -0.699 -4.567 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.785 -0.699 -3.999 1.00 0.00 H new ATOM 0 HG CYS A 61 9.124 0.418 -2.417 1.00 0.00 H new ATOM 900 N ASN A 62 12.554 2.683 -4.106 1.00 0.00 N ATOM 901 CA ASN A 62 13.752 3.408 -3.697 1.00 0.00 C ATOM 902 C ASN A 62 14.104 3.101 -2.244 1.00 0.00 C ATOM 903 O ASN A 62 15.271 2.903 -1.906 1.00 0.00 O ATOM 904 CB ASN A 62 13.549 4.914 -3.877 1.00 0.00 C ATOM 905 CG ASN A 62 13.134 5.276 -5.290 1.00 0.00 C ATOM 906 OD1 ASN A 62 12.007 5.006 -5.706 1.00 0.00 O ATOM 907 ND2 ASN A 62 14.045 5.891 -6.034 1.00 0.00 N ATOM 0 H ASN A 62 11.685 3.054 -3.723 1.00 0.00 H new ATOM 0 HA ASN A 62 14.578 3.082 -4.329 1.00 0.00 H new ATOM 0 HB2 ASN A 62 12.789 5.262 -3.178 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.473 5.435 -3.628 1.00 0.00 H new ATOM 0 HD21 ASN A 62 13.824 6.160 -6.993 1.00 0.00 H new ATOM 0 HD22 ASN A 62 14.967 6.095 -5.647 1.00 0.00 H new