USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 390 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 NoAdj-H: A 35 HIS HD1 : A 35 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ -171:sc= -0.0124 (180deg=-0.212) USER MOD Set 1.2: A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -169:sc= -0.0265 (180deg=-0.158) 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.0942 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -2.75! C(o=-3.9!,f=-2.8!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 56:sc= 0.185 USER MOD Single : A 29 LYS NZ :NH3+ -169:sc=0.000172 (180deg=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -1.33 F(o=-3.2!,f=-1.3) USER MOD Single : A 31 THR OG1 : rot 163:sc= -0.266 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 179:sc= -4.86! (180deg=-4.99!) USER MOD Single : A 47 SER OG : rot -43:sc= 0.704 USER MOD Single : A 48 SER OG : rot -39:sc= 0.976 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -34.314 -3.952 -13.553 1.00 0.00 N ATOM 2 CA GLY A 1 -33.150 -3.231 -13.071 1.00 0.00 C ATOM 3 C GLY A 1 -33.343 -2.691 -11.668 1.00 0.00 C ATOM 4 O GLY A 1 -32.382 -2.565 -10.908 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.071 -4.457 -14.429 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.621 -4.637 -12.833 1.00 0.00 H new ATOM 0 H3 GLY A 1 -35.085 -3.280 -13.743 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.284 -3.893 -13.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.932 -2.405 -13.748 1.00 0.00 H new ATOM 8 N SER A 2 -34.586 -2.372 -11.324 1.00 0.00 N ATOM 9 CA SER A 2 -34.900 -1.837 -10.005 1.00 0.00 C ATOM 10 C SER A 2 -34.067 -2.525 -8.927 1.00 0.00 C ATOM 11 O SER A 2 -33.985 -3.752 -8.879 1.00 0.00 O ATOM 12 CB SER A 2 -36.389 -2.012 -9.702 1.00 0.00 C ATOM 13 OG SER A 2 -37.155 -0.973 -10.288 1.00 0.00 O ATOM 0 H SER A 2 -35.392 -2.475 -11.940 1.00 0.00 H new ATOM 0 HA SER A 2 -34.658 -0.774 -10.004 1.00 0.00 H new ATOM 0 HB2 SER A 2 -36.729 -2.976 -10.080 1.00 0.00 H new ATOM 0 HB3 SER A 2 -36.545 -2.019 -8.623 1.00 0.00 H new ATOM 0 HG SER A 2 -38.103 -1.109 -10.081 1.00 0.00 H new ATOM 18 N SER A 3 -33.450 -1.724 -8.064 1.00 0.00 N ATOM 19 CA SER A 3 -32.619 -2.254 -6.989 1.00 0.00 C ATOM 20 C SER A 3 -33.223 -1.931 -5.626 1.00 0.00 C ATOM 21 O SER A 3 -32.744 -2.401 -4.595 1.00 0.00 O ATOM 22 CB SER A 3 -31.203 -1.681 -7.080 1.00 0.00 C ATOM 23 OG SER A 3 -31.233 -0.289 -7.345 1.00 0.00 O ATOM 0 H SER A 3 -33.510 -0.706 -8.088 1.00 0.00 H new ATOM 0 HA SER A 3 -32.573 -3.337 -7.100 1.00 0.00 H new ATOM 0 HB2 SER A 3 -30.672 -1.865 -6.146 1.00 0.00 H new ATOM 0 HB3 SER A 3 -30.650 -2.193 -7.868 1.00 0.00 H new ATOM 0 HG SER A 3 -30.316 0.054 -7.397 1.00 0.00 H new ATOM 28 N GLY A 4 -34.281 -1.126 -5.631 1.00 0.00 N ATOM 29 CA GLY A 4 -34.935 -0.753 -4.390 1.00 0.00 C ATOM 30 C GLY A 4 -36.251 -0.039 -4.620 1.00 0.00 C ATOM 31 O GLY A 4 -37.294 -0.470 -4.125 1.00 0.00 O ATOM 0 H GLY A 4 -34.697 -0.726 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -35.110 -1.647 -3.792 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -34.272 -0.109 -3.813 1.00 0.00 H new ATOM 35 N SER A 5 -36.206 1.056 -5.371 1.00 0.00 N ATOM 36 CA SER A 5 -37.405 1.835 -5.661 1.00 0.00 C ATOM 37 C SER A 5 -37.069 3.046 -6.526 1.00 0.00 C ATOM 38 O SER A 5 -37.789 3.364 -7.474 1.00 0.00 O ATOM 39 CB SER A 5 -38.069 2.292 -4.361 1.00 0.00 C ATOM 40 OG SER A 5 -39.106 3.223 -4.617 1.00 0.00 O ATOM 0 H SER A 5 -35.352 1.425 -5.790 1.00 0.00 H new ATOM 0 HA SER A 5 -38.098 1.198 -6.210 1.00 0.00 H new ATOM 0 HB2 SER A 5 -38.474 1.429 -3.833 1.00 0.00 H new ATOM 0 HB3 SER A 5 -37.323 2.745 -3.708 1.00 0.00 H new ATOM 0 HG SER A 5 -39.515 3.498 -3.770 1.00 0.00 H new ATOM 45 N SER A 6 -35.972 3.718 -6.193 1.00 0.00 N ATOM 46 CA SER A 6 -35.542 4.896 -6.936 1.00 0.00 C ATOM 47 C SER A 6 -34.023 4.935 -7.063 1.00 0.00 C ATOM 48 O SER A 6 -33.432 5.995 -7.264 1.00 0.00 O ATOM 49 CB SER A 6 -36.041 6.169 -6.248 1.00 0.00 C ATOM 50 OG SER A 6 -36.287 5.942 -4.872 1.00 0.00 O ATOM 0 H SER A 6 -35.365 3.467 -5.413 1.00 0.00 H new ATOM 0 HA SER A 6 -35.971 4.840 -7.937 1.00 0.00 H new ATOM 0 HB2 SER A 6 -35.302 6.962 -6.362 1.00 0.00 H new ATOM 0 HB3 SER A 6 -36.955 6.513 -6.732 1.00 0.00 H new ATOM 0 HG SER A 6 -36.603 6.771 -4.455 1.00 0.00 H new ATOM 55 N GLY A 7 -33.395 3.768 -6.943 1.00 0.00 N ATOM 56 CA GLY A 7 -31.950 3.689 -7.046 1.00 0.00 C ATOM 57 C GLY A 7 -31.469 3.715 -8.484 1.00 0.00 C ATOM 58 O GLY A 7 -31.356 2.672 -9.127 1.00 0.00 O ATOM 0 H GLY A 7 -33.862 2.877 -6.776 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -31.504 4.521 -6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -31.604 2.773 -6.567 1.00 0.00 H new ATOM 62 N PHE A 8 -31.186 4.911 -8.989 1.00 0.00 N ATOM 63 CA PHE A 8 -30.718 5.070 -10.361 1.00 0.00 C ATOM 64 C PHE A 8 -29.997 6.403 -10.539 1.00 0.00 C ATOM 65 O PHE A 8 -30.608 7.408 -10.904 1.00 0.00 O ATOM 66 CB PHE A 8 -31.892 4.979 -11.337 1.00 0.00 C ATOM 67 CG PHE A 8 -31.474 4.697 -12.753 1.00 0.00 C ATOM 68 CD1 PHE A 8 -31.196 3.403 -13.162 1.00 0.00 C ATOM 69 CD2 PHE A 8 -31.361 5.726 -13.673 1.00 0.00 C ATOM 70 CE1 PHE A 8 -30.810 3.141 -14.463 1.00 0.00 C ATOM 71 CE2 PHE A 8 -30.976 5.470 -14.976 1.00 0.00 C ATOM 72 CZ PHE A 8 -30.701 4.176 -15.372 1.00 0.00 C ATOM 0 H PHE A 8 -31.273 5.784 -8.469 1.00 0.00 H new ATOM 0 HA PHE A 8 -30.015 4.265 -10.573 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -32.571 4.194 -11.004 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -32.449 5.915 -11.311 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -31.282 2.590 -12.456 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -31.576 6.740 -13.369 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -30.594 2.128 -14.769 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -30.890 6.281 -15.684 1.00 0.00 H new ATOM 0 HZ PHE A 8 -30.401 3.973 -16.390 1.00 0.00 H new ATOM 81 N VAL A 9 -28.693 6.404 -10.278 1.00 0.00 N ATOM 82 CA VAL A 9 -27.888 7.612 -10.409 1.00 0.00 C ATOM 83 C VAL A 9 -26.404 7.275 -10.506 1.00 0.00 C ATOM 84 O VAL A 9 -25.954 6.250 -9.996 1.00 0.00 O ATOM 85 CB VAL A 9 -28.111 8.566 -9.220 1.00 0.00 C ATOM 86 CG1 VAL A 9 -27.270 8.138 -8.027 1.00 0.00 C ATOM 87 CG2 VAL A 9 -27.791 9.999 -9.621 1.00 0.00 C ATOM 0 H VAL A 9 -28.172 5.581 -9.975 1.00 0.00 H new ATOM 0 HA VAL A 9 -28.206 8.107 -11.327 1.00 0.00 H new ATOM 0 HB VAL A 9 -29.161 8.519 -8.930 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -27.441 8.824 -7.197 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -27.551 7.128 -7.727 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -26.215 8.155 -8.301 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -27.954 10.660 -8.770 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -26.750 10.064 -9.937 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -28.440 10.300 -10.443 1.00 0.00 H new ATOM 97 N LYS A 10 -25.648 8.148 -11.164 1.00 0.00 N ATOM 98 CA LYS A 10 -24.213 7.946 -11.328 1.00 0.00 C ATOM 99 C LYS A 10 -23.430 8.731 -10.280 1.00 0.00 C ATOM 100 O LYS A 10 -22.429 8.250 -9.748 1.00 0.00 O ATOM 101 CB LYS A 10 -23.774 8.370 -12.731 1.00 0.00 C ATOM 102 CG LYS A 10 -22.332 8.019 -13.049 1.00 0.00 C ATOM 103 CD LYS A 10 -22.237 6.768 -13.907 1.00 0.00 C ATOM 104 CE LYS A 10 -21.006 6.794 -14.799 1.00 0.00 C ATOM 105 NZ LYS A 10 -21.354 6.585 -16.232 1.00 0.00 N ATOM 0 H LYS A 10 -26.005 9.002 -11.592 1.00 0.00 H new ATOM 0 HA LYS A 10 -24.003 6.885 -11.194 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -24.425 7.895 -13.465 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -23.908 9.447 -12.835 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -21.860 8.853 -13.568 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -21.781 7.867 -12.121 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -22.204 5.888 -13.265 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -23.132 6.680 -14.523 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -20.495 7.750 -14.685 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -20.309 6.020 -14.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -20.488 6.610 -16.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -21.819 5.661 -16.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -21.999 7.338 -16.546 1.00 0.00 H new ATOM 115 N THR A 11 -23.893 9.943 -9.986 1.00 0.00 N ATOM 116 CA THR A 11 -23.236 10.793 -9.003 1.00 0.00 C ATOM 117 C THR A 11 -22.822 9.993 -7.773 1.00 0.00 C ATOM 118 O THR A 11 -23.413 8.958 -7.465 1.00 0.00 O ATOM 119 CB THR A 11 -24.151 11.953 -8.563 1.00 0.00 C ATOM 120 OG1 THR A 11 -25.154 12.188 -9.557 1.00 0.00 O ATOM 121 CG2 THR A 11 -23.344 13.223 -8.337 1.00 0.00 C ATOM 0 H THR A 11 -24.721 10.357 -10.415 1.00 0.00 H new ATOM 0 HA THR A 11 -22.347 11.202 -9.483 1.00 0.00 H new ATOM 0 HB THR A 11 -24.629 11.675 -7.624 1.00 0.00 H new ATOM 0 HG1 THR A 11 -25.733 12.925 -9.270 1.00 0.00 H new ATOM 0 HG21 THR A 11 -24.011 14.028 -8.027 1.00 0.00 H new ATOM 0 HG22 THR A 11 -22.601 13.048 -7.559 1.00 0.00 H new ATOM 0 HG23 THR A 11 -22.841 13.504 -9.262 1.00 0.00 H new ATOM 129 N VAL A 12 -21.803 10.480 -7.072 1.00 0.00 N ATOM 130 CA VAL A 12 -21.311 9.812 -5.873 1.00 0.00 C ATOM 131 C VAL A 12 -21.389 10.730 -4.659 1.00 0.00 C ATOM 132 O VAL A 12 -20.849 11.836 -4.671 1.00 0.00 O ATOM 133 CB VAL A 12 -19.856 9.339 -6.052 1.00 0.00 C ATOM 134 CG1 VAL A 12 -18.967 10.495 -6.483 1.00 0.00 C ATOM 135 CG2 VAL A 12 -19.339 8.708 -4.768 1.00 0.00 C ATOM 0 H VAL A 12 -21.302 11.335 -7.314 1.00 0.00 H new ATOM 0 HA VAL A 12 -21.951 8.945 -5.710 1.00 0.00 H new ATOM 0 HB VAL A 12 -19.833 8.583 -6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -17.943 10.141 -6.604 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.327 10.897 -7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.993 11.277 -5.724 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -18.310 8.380 -4.913 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -19.376 9.441 -3.962 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -19.960 7.851 -4.508 1.00 0.00 H new ATOM 145 N GLU A 13 -22.064 10.265 -3.614 1.00 0.00 N ATOM 146 CA GLU A 13 -22.213 11.046 -2.391 1.00 0.00 C ATOM 147 C GLU A 13 -21.661 10.285 -1.189 1.00 0.00 C ATOM 148 O GLU A 13 -22.412 9.672 -0.431 1.00 0.00 O ATOM 149 CB GLU A 13 -23.684 11.393 -2.158 1.00 0.00 C ATOM 150 CG GLU A 13 -24.237 12.399 -3.153 1.00 0.00 C ATOM 151 CD GLU A 13 -24.528 13.746 -2.521 1.00 0.00 C ATOM 152 OE1 GLU A 13 -25.565 13.871 -1.835 1.00 0.00 O ATOM 153 OE2 GLU A 13 -23.717 14.678 -2.712 1.00 0.00 O ATOM 0 H GLU A 13 -22.517 9.351 -3.589 1.00 0.00 H new ATOM 0 HA GLU A 13 -21.644 11.968 -2.507 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -24.277 10.480 -2.210 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -23.799 11.791 -1.150 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -23.523 12.530 -3.966 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -25.152 12.003 -3.593 1.00 0.00 H new ATOM 158 N ASP A 14 -20.344 10.330 -1.021 1.00 0.00 N ATOM 159 CA ASP A 14 -19.690 9.646 0.089 1.00 0.00 C ATOM 160 C ASP A 14 -18.187 9.543 -0.146 1.00 0.00 C ATOM 161 O ASP A 14 -17.706 9.753 -1.260 1.00 0.00 O ATOM 162 CB ASP A 14 -20.286 8.251 0.278 1.00 0.00 C ATOM 163 CG ASP A 14 -21.267 8.192 1.433 1.00 0.00 C ATOM 164 OD1 ASP A 14 -20.964 8.767 2.498 1.00 0.00 O ATOM 165 OD2 ASP A 14 -22.338 7.570 1.270 1.00 0.00 O ATOM 0 H ASP A 14 -19.708 10.833 -1.640 1.00 0.00 H new ATOM 0 HA ASP A 14 -19.859 10.230 0.994 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -20.791 7.947 -0.639 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -19.482 7.536 0.451 1.00 0.00 H new ATOM 169 N LYS A 15 -17.449 9.219 0.910 1.00 0.00 N ATOM 170 CA LYS A 15 -16.000 9.087 0.820 1.00 0.00 C ATOM 171 C LYS A 15 -15.463 8.206 1.944 1.00 0.00 C ATOM 172 O LYS A 15 -16.218 7.750 2.802 1.00 0.00 O ATOM 173 CB LYS A 15 -15.337 10.466 0.879 1.00 0.00 C ATOM 174 CG LYS A 15 -15.667 11.246 2.139 1.00 0.00 C ATOM 175 CD LYS A 15 -15.626 12.745 1.894 1.00 0.00 C ATOM 176 CE LYS A 15 -15.496 13.520 3.197 1.00 0.00 C ATOM 177 NZ LYS A 15 -16.801 13.644 3.901 1.00 0.00 N ATOM 0 H LYS A 15 -17.831 9.043 1.839 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.762 8.616 -0.134 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.256 10.343 0.810 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.648 11.047 0.010 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.657 10.962 2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.958 10.985 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.787 12.985 1.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.533 13.055 1.374 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.779 13.019 3.847 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.099 14.514 2.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.670 14.178 4.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.478 14.144 3.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.168 12.696 4.121 1.00 0.00 H new ATOM 187 N TYR A 16 -14.155 7.971 1.931 1.00 0.00 N ATOM 188 CA TYR A 16 -13.518 7.142 2.948 1.00 0.00 C ATOM 189 C TYR A 16 -12.488 7.944 3.737 1.00 0.00 C ATOM 190 O TYR A 16 -12.148 9.071 3.372 1.00 0.00 O ATOM 191 CB TYR A 16 -12.849 5.928 2.302 1.00 0.00 C ATOM 192 CG TYR A 16 -13.762 5.155 1.377 1.00 0.00 C ATOM 193 CD1 TYR A 16 -13.890 5.509 0.039 1.00 0.00 C ATOM 194 CD2 TYR A 16 -14.497 4.071 1.840 1.00 0.00 C ATOM 195 CE1 TYR A 16 -14.723 4.806 -0.810 1.00 0.00 C ATOM 196 CE2 TYR A 16 -15.332 3.362 0.999 1.00 0.00 C ATOM 197 CZ TYR A 16 -15.442 3.733 -0.325 1.00 0.00 C ATOM 198 OH TYR A 16 -16.272 3.029 -1.166 1.00 0.00 O ATOM 0 H TYR A 16 -13.516 8.342 1.228 1.00 0.00 H new ATOM 0 HA TYR A 16 -14.290 6.799 3.636 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.975 6.260 1.742 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -12.491 5.261 3.086 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.328 6.348 -0.344 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.414 3.777 2.876 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.811 5.095 -1.847 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.896 2.522 1.376 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.704 2.304 -0.668 1.00 0.00 H new ATOM 207 N LYS A 17 -11.994 7.357 4.821 1.00 0.00 N ATOM 208 CA LYS A 17 -11.000 8.013 5.663 1.00 0.00 C ATOM 209 C LYS A 17 -10.085 6.988 6.324 1.00 0.00 C ATOM 210 O LYS A 17 -10.533 5.922 6.745 1.00 0.00 O ATOM 211 CB LYS A 17 -11.689 8.863 6.733 1.00 0.00 C ATOM 212 CG LYS A 17 -10.827 9.119 7.955 1.00 0.00 C ATOM 213 CD LYS A 17 -11.305 8.317 9.154 1.00 0.00 C ATOM 214 CE LYS A 17 -12.242 9.132 10.032 1.00 0.00 C ATOM 215 NZ LYS A 17 -13.451 8.356 10.423 1.00 0.00 N ATOM 0 H LYS A 17 -12.266 6.426 5.138 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.393 8.660 5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.977 9.819 6.296 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.607 8.365 7.045 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.792 8.859 7.732 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.844 10.182 8.197 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.816 7.418 8.811 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.446 7.991 9.741 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.712 9.454 10.928 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.546 10.034 9.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -14.064 8.946 11.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.971 8.070 9.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.163 7.509 10.953 1.00 0.00 H new ATOM 225 N CYS A 18 -8.801 7.319 6.414 1.00 0.00 N ATOM 226 CA CYS A 18 -7.823 6.428 7.026 1.00 0.00 C ATOM 227 C CYS A 18 -8.131 6.215 8.505 1.00 0.00 C ATOM 228 O CYS A 18 -8.497 7.152 9.213 1.00 0.00 O ATOM 229 CB CYS A 18 -6.412 6.999 6.864 1.00 0.00 C ATOM 230 SG CYS A 18 -5.132 6.091 7.790 1.00 0.00 S ATOM 0 H CYS A 18 -8.414 8.198 6.071 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.879 5.464 6.520 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.150 6.997 5.806 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.413 8.039 7.190 1.00 0.00 H new ATOM 234 N GLU A 19 -7.978 4.977 8.963 1.00 0.00 N ATOM 235 CA GLU A 19 -8.241 4.641 10.358 1.00 0.00 C ATOM 236 C GLU A 19 -7.020 4.931 11.227 1.00 0.00 C ATOM 237 O GLU A 19 -6.832 4.320 12.278 1.00 0.00 O ATOM 238 CB GLU A 19 -8.633 3.167 10.485 1.00 0.00 C ATOM 239 CG GLU A 19 -10.131 2.928 10.409 1.00 0.00 C ATOM 240 CD GLU A 19 -10.922 3.901 11.261 1.00 0.00 C ATOM 241 OE1 GLU A 19 -10.555 4.092 12.439 1.00 0.00 O ATOM 242 OE2 GLU A 19 -11.908 4.473 10.750 1.00 0.00 O ATOM 0 H GLU A 19 -7.674 4.190 8.389 1.00 0.00 H new ATOM 0 HA GLU A 19 -9.068 5.261 10.705 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.142 2.600 9.694 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.259 2.781 11.433 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -10.456 3.012 9.372 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.349 1.909 10.730 1.00 0.00 H new ATOM 247 N LYS A 20 -6.192 5.869 10.778 1.00 0.00 N ATOM 248 CA LYS A 20 -4.990 6.243 11.513 1.00 0.00 C ATOM 249 C LYS A 20 -4.875 7.759 11.632 1.00 0.00 C ATOM 250 O LYS A 20 -4.894 8.308 12.735 1.00 0.00 O ATOM 251 CB LYS A 20 -3.748 5.679 10.819 1.00 0.00 C ATOM 252 CG LYS A 20 -2.855 4.864 11.738 1.00 0.00 C ATOM 253 CD LYS A 20 -1.920 3.962 10.951 1.00 0.00 C ATOM 254 CE LYS A 20 -1.172 3.002 11.863 1.00 0.00 C ATOM 255 NZ LYS A 20 -0.484 3.715 12.975 1.00 0.00 N ATOM 0 H LYS A 20 -6.332 6.384 9.909 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.061 5.822 12.516 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.062 5.054 9.983 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.170 6.503 10.401 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.270 5.535 12.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.471 4.259 12.403 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.492 3.396 10.216 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.205 4.571 10.398 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.871 2.274 12.276 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.439 2.445 11.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.135 3.051 13.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.086 4.494 12.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.193 4.099 13.632 1.00 0.00 H new ATOM 265 N CYS A 21 -4.755 8.431 10.492 1.00 0.00 N ATOM 266 CA CYS A 21 -4.638 9.884 10.468 1.00 0.00 C ATOM 267 C CYS A 21 -5.970 10.531 10.099 1.00 0.00 C ATOM 268 O CYS A 21 -6.066 11.752 9.975 1.00 0.00 O ATOM 269 CB CYS A 21 -3.557 10.312 9.474 1.00 0.00 C ATOM 270 SG CYS A 21 -3.706 9.536 7.832 1.00 0.00 S ATOM 0 H CYS A 21 -4.736 7.992 9.572 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.357 10.218 11.467 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.595 11.395 9.357 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.579 10.070 9.891 1.00 0.00 H new ATOM 274 N HIS A 22 -6.996 9.704 9.926 1.00 0.00 N ATOM 275 CA HIS A 22 -8.322 10.195 9.573 1.00 0.00 C ATOM 276 C HIS A 22 -8.288 10.950 8.247 1.00 0.00 C ATOM 277 O HIS A 22 -9.117 11.826 7.997 1.00 0.00 O ATOM 278 CB HIS A 22 -8.864 11.104 10.676 1.00 0.00 C ATOM 279 CG HIS A 22 -8.003 11.137 11.902 1.00 0.00 C ATOM 280 ND1 HIS A 22 -7.508 10.133 12.662 1.00 0.00 N flip ATOM 281 CD2 HIS A 22 -7.558 12.308 12.477 1.00 0.00 C flip ATOM 282 CE1 HIS A 22 -6.778 10.709 13.672 1.00 0.00 C flip ATOM 283 NE2 HIS A 22 -6.823 12.022 13.538 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.934 8.691 10.025 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.982 9.335 9.464 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.964 12.116 10.285 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.864 10.769 10.953 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.776 13.303 12.117 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.252 10.175 14.450 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.368 12.700 14.149 1.00 0.00 H new ATOM 290 N LEU A 23 -7.323 10.605 7.402 1.00 0.00 N ATOM 291 CA LEU A 23 -7.178 11.251 6.101 1.00 0.00 C ATOM 292 C LEU A 23 -8.312 10.846 5.164 1.00 0.00 C ATOM 293 O LEU A 23 -8.465 9.671 4.830 1.00 0.00 O ATOM 294 CB LEU A 23 -5.830 10.887 5.476 1.00 0.00 C ATOM 295 CG LEU A 23 -4.743 11.959 5.556 1.00 0.00 C ATOM 296 CD1 LEU A 23 -3.363 11.329 5.454 1.00 0.00 C ATOM 297 CD2 LEU A 23 -4.938 13.000 4.463 1.00 0.00 C ATOM 0 H LEU A 23 -6.629 9.882 7.594 1.00 0.00 H new ATOM 0 HA LEU A 23 -7.222 12.330 6.251 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.459 9.984 5.961 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -5.993 10.641 4.427 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.822 12.457 6.522 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.602 12.108 5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.224 10.623 6.273 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.272 10.804 4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.155 13.755 4.536 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.887 12.517 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.912 13.475 4.582 1.00 0.00 H new ATOM 308 N VAL A 24 -9.102 11.827 4.740 1.00 0.00 N ATOM 309 CA VAL A 24 -10.219 11.574 3.838 1.00 0.00 C ATOM 310 C VAL A 24 -9.727 11.198 2.447 1.00 0.00 C ATOM 311 O VAL A 24 -9.122 12.013 1.748 1.00 0.00 O ATOM 312 CB VAL A 24 -11.143 12.803 3.731 1.00 0.00 C ATOM 313 CG1 VAL A 24 -12.047 12.686 2.513 1.00 0.00 C ATOM 314 CG2 VAL A 24 -11.963 12.966 5.001 1.00 0.00 C ATOM 0 H VAL A 24 -8.989 12.805 5.007 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.783 10.741 4.257 1.00 0.00 H new ATOM 0 HB VAL A 24 -10.524 13.692 3.610 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.692 13.562 2.453 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.437 12.623 1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -12.660 11.789 2.600 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.609 13.839 4.907 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -12.574 12.077 5.156 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -11.294 13.100 5.851 1.00 0.00 H new ATOM 324 N LEU A 25 -9.989 9.958 2.047 1.00 0.00 N ATOM 325 CA LEU A 25 -9.574 9.473 0.736 1.00 0.00 C ATOM 326 C LEU A 25 -10.771 8.969 -0.064 1.00 0.00 C ATOM 327 O LEU A 25 -11.873 8.829 0.469 1.00 0.00 O ATOM 328 CB LEU A 25 -8.542 8.354 0.888 1.00 0.00 C ATOM 329 CG LEU A 25 -8.193 7.953 2.322 1.00 0.00 C ATOM 330 CD1 LEU A 25 -7.857 6.471 2.395 1.00 0.00 C ATOM 331 CD2 LEU A 25 -7.037 8.791 2.845 1.00 0.00 C ATOM 0 H LEU A 25 -10.487 9.270 2.612 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.124 10.305 0.195 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.912 7.472 0.365 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.625 8.662 0.385 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.063 8.139 2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.611 6.204 3.423 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.715 5.887 2.063 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.003 6.259 1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.803 8.491 3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.162 8.639 2.213 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.316 9.845 2.831 1.00 0.00 H new ATOM 342 N CYS A 26 -10.549 8.697 -1.345 1.00 0.00 N ATOM 343 CA CYS A 26 -11.609 8.208 -2.218 1.00 0.00 C ATOM 344 C CYS A 26 -11.470 6.706 -2.452 1.00 0.00 C ATOM 345 O CYS A 26 -12.459 5.973 -2.443 1.00 0.00 O ATOM 346 CB CYS A 26 -11.577 8.947 -3.557 1.00 0.00 C ATOM 347 SG CYS A 26 -13.202 9.565 -4.104 1.00 0.00 S ATOM 0 H CYS A 26 -9.644 8.807 -1.802 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.565 8.396 -1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.888 9.788 -3.479 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.179 8.278 -4.320 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.072 10.177 -5.244 1.00 0.00 H new ATOM 351 N SER A 27 -10.238 6.256 -2.660 1.00 0.00 N ATOM 352 CA SER A 27 -9.969 4.842 -2.898 1.00 0.00 C ATOM 353 C SER A 27 -8.948 4.307 -1.900 1.00 0.00 C ATOM 354 O SER A 27 -7.768 4.142 -2.208 1.00 0.00 O ATOM 355 CB SER A 27 -9.462 4.632 -4.327 1.00 0.00 C ATOM 356 OG SER A 27 -8.397 5.518 -4.625 1.00 0.00 O ATOM 0 H SER A 27 -9.409 6.850 -2.669 1.00 0.00 H new ATOM 0 HA SER A 27 -10.901 4.293 -2.766 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.128 3.602 -4.450 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.278 4.789 -5.033 1.00 0.00 H new ATOM 0 HG SER A 27 -7.686 5.411 -3.959 1.00 0.00 H new ATOM 361 N PRO A 28 -9.413 4.027 -0.673 1.00 0.00 N ATOM 362 CA PRO A 28 -8.557 3.505 0.398 1.00 0.00 C ATOM 363 C PRO A 28 -8.109 2.071 0.133 1.00 0.00 C ATOM 364 O PRO A 28 -8.203 1.577 -0.990 1.00 0.00 O ATOM 365 CB PRO A 28 -9.458 3.564 1.633 1.00 0.00 C ATOM 366 CG PRO A 28 -10.846 3.496 1.094 1.00 0.00 C ATOM 367 CD PRO A 28 -10.808 4.198 -0.236 1.00 0.00 C ATOM 0 HA PRO A 28 -7.635 4.077 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.256 2.735 2.311 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.297 4.483 2.197 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -11.170 2.462 0.980 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -11.551 3.979 1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -11.508 3.755 -0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -11.073 5.251 -0.142 1.00 0.00 H new ATOM 372 N LYS A 29 -7.621 1.408 1.176 1.00 0.00 N ATOM 373 CA LYS A 29 -7.159 0.030 1.059 1.00 0.00 C ATOM 374 C LYS A 29 -7.911 -0.881 2.023 1.00 0.00 C ATOM 375 O LYS A 29 -7.303 -1.574 2.838 1.00 0.00 O ATOM 376 CB LYS A 29 -5.654 -0.051 1.332 1.00 0.00 C ATOM 377 CG LYS A 29 -4.849 1.026 0.625 1.00 0.00 C ATOM 378 CD LYS A 29 -4.972 0.911 -0.885 1.00 0.00 C ATOM 379 CE LYS A 29 -4.200 2.015 -1.592 1.00 0.00 C ATOM 380 NZ LYS A 29 -4.865 2.437 -2.856 1.00 0.00 N ATOM 0 H LYS A 29 -7.535 1.803 2.112 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.356 -0.307 0.041 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.483 0.026 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.289 -1.030 1.020 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.194 2.009 0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.801 0.946 0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -4.599 -0.061 -1.209 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.023 0.960 -1.170 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.105 2.874 -0.928 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.190 1.668 -1.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.223 3.050 -3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.101 1.597 -3.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -5.736 2.960 -2.632 1.00 0.00 H new ATOM 390 N GLN A 30 -9.237 -0.873 1.925 1.00 0.00 N ATOM 391 CA GLN A 30 -10.071 -1.700 2.789 1.00 0.00 C ATOM 392 C GLN A 30 -9.383 -3.024 3.105 1.00 0.00 C ATOM 393 O GLN A 30 -9.261 -3.895 2.243 1.00 0.00 O ATOM 394 CB GLN A 30 -11.426 -1.960 2.129 1.00 0.00 C ATOM 395 CG GLN A 30 -12.592 -1.937 3.103 1.00 0.00 C ATOM 396 CD GLN A 30 -13.931 -2.123 2.415 1.00 0.00 C ATOM 397 OE1 GLN A 30 -14.994 -2.214 3.205 1.00 0.00 O flip ATOM 398 NE2 GLN A 30 -14.008 -2.185 1.188 1.00 0.00 N flip ATOM 0 H GLN A 30 -9.756 -0.304 1.257 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.228 -1.161 3.724 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -11.594 -1.210 1.356 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.398 -2.929 1.631 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -12.456 -2.724 3.845 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.593 -0.989 3.641 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -13.164 -2.110 0.620 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.915 -2.311 0.740 1.00 0.00 H new ATOM 405 N THR A 31 -8.935 -3.171 4.348 1.00 0.00 N ATOM 406 CA THR A 31 -8.259 -4.388 4.778 1.00 0.00 C ATOM 407 C THR A 31 -9.200 -5.585 4.735 1.00 0.00 C ATOM 408 O THR A 31 -10.269 -5.523 4.129 1.00 0.00 O ATOM 409 CB THR A 31 -7.695 -4.243 6.204 1.00 0.00 C ATOM 410 OG1 THR A 31 -8.765 -4.248 7.156 1.00 0.00 O ATOM 411 CG2 THR A 31 -6.893 -2.958 6.342 1.00 0.00 C ATOM 0 H THR A 31 -9.028 -2.461 5.075 1.00 0.00 H new ATOM 0 HA THR A 31 -7.435 -4.553 4.084 1.00 0.00 H new ATOM 0 HB THR A 31 -7.033 -5.087 6.396 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.407 -4.433 8.049 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.505 -2.878 7.358 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.062 -2.970 5.636 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.536 -2.103 6.131 1.00 0.00 H new ATOM 419 N GLU A 32 -8.797 -6.674 5.382 1.00 0.00 N ATOM 420 CA GLU A 32 -9.606 -7.886 5.415 1.00 0.00 C ATOM 421 C GLU A 32 -10.519 -7.897 6.638 1.00 0.00 C ATOM 422 O GLU A 32 -11.096 -8.926 6.988 1.00 0.00 O ATOM 423 CB GLU A 32 -8.709 -9.125 5.424 1.00 0.00 C ATOM 424 CG GLU A 32 -9.320 -10.325 4.719 1.00 0.00 C ATOM 425 CD GLU A 32 -9.981 -9.954 3.406 1.00 0.00 C ATOM 426 OE1 GLU A 32 -9.446 -9.077 2.698 1.00 0.00 O ATOM 427 OE2 GLU A 32 -11.035 -10.545 3.086 1.00 0.00 O ATOM 0 H GLU A 32 -7.915 -6.741 5.890 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.226 -7.902 4.519 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -7.760 -8.879 4.948 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -8.487 -9.395 6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -8.544 -11.067 4.534 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -10.057 -10.791 5.374 1.00 0.00 H new ATOM 432 N CYS A 33 -10.644 -6.742 7.285 1.00 0.00 N ATOM 433 CA CYS A 33 -11.485 -6.617 8.470 1.00 0.00 C ATOM 434 C CYS A 33 -12.638 -5.650 8.217 1.00 0.00 C ATOM 435 O CYS A 33 -13.706 -5.771 8.817 1.00 0.00 O ATOM 436 CB CYS A 33 -10.655 -6.138 9.662 1.00 0.00 C ATOM 437 SG CYS A 33 -10.221 -4.369 9.603 1.00 0.00 S ATOM 0 H CYS A 33 -10.174 -5.880 7.009 1.00 0.00 H new ATOM 0 HA CYS A 33 -11.900 -7.599 8.697 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -11.209 -6.335 10.580 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.738 -6.725 9.712 1.00 0.00 H new ATOM 441 N GLY A 34 -12.415 -4.690 7.325 1.00 0.00 N ATOM 442 CA GLY A 34 -13.444 -3.716 7.010 1.00 0.00 C ATOM 443 C GLY A 34 -12.922 -2.294 7.031 1.00 0.00 C ATOM 444 O GLY A 34 -13.199 -1.509 6.124 1.00 0.00 O ATOM 0 H GLY A 34 -11.540 -4.569 6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -13.857 -3.934 6.025 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -14.261 -3.811 7.726 1.00 0.00 H new ATOM 448 N HIS A 35 -12.166 -1.958 8.072 1.00 0.00 N ATOM 449 CA HIS A 35 -11.604 -0.619 8.209 1.00 0.00 C ATOM 450 C HIS A 35 -10.839 -0.219 6.952 1.00 0.00 C ATOM 451 O HIS A 35 -10.730 -0.999 6.006 1.00 0.00 O ATOM 452 CB HIS A 35 -10.682 -0.552 9.426 1.00 0.00 C ATOM 453 CG HIS A 35 -11.400 -0.700 10.732 1.00 0.00 C ATOM 454 ND1 HIS A 35 -11.456 -1.888 11.430 1.00 0.00 N ATOM 455 CD2 HIS A 35 -12.093 0.201 11.468 1.00 0.00 C ATOM 456 CE1 HIS A 35 -12.154 -1.712 12.537 1.00 0.00 C ATOM 457 NE2 HIS A 35 -12.551 -0.453 12.585 1.00 0.00 N ATOM 0 H HIS A 35 -11.929 -2.595 8.833 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.428 0.081 8.349 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -9.929 -1.336 9.344 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.153 0.401 9.418 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -12.255 1.240 11.222 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.365 -2.469 13.278 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -13.107 -0.035 13.331 1.00 0.00 H new ATOM 464 N ARG A 36 -10.311 1.000 6.949 1.00 0.00 N ATOM 465 CA ARG A 36 -9.557 1.504 5.807 1.00 0.00 C ATOM 466 C ARG A 36 -8.404 2.393 6.266 1.00 0.00 C ATOM 467 O ARG A 36 -8.456 2.988 7.342 1.00 0.00 O ATOM 468 CB ARG A 36 -10.476 2.287 4.868 1.00 0.00 C ATOM 469 CG ARG A 36 -11.421 1.407 4.067 1.00 0.00 C ATOM 470 CD ARG A 36 -12.731 2.120 3.773 1.00 0.00 C ATOM 471 NE ARG A 36 -13.864 1.198 3.755 1.00 0.00 N ATOM 472 CZ ARG A 36 -14.449 0.733 4.853 1.00 0.00 C ATOM 473 NH1 ARG A 36 -14.010 1.101 6.049 1.00 0.00 N ATOM 474 NH2 ARG A 36 -15.476 -0.103 4.757 1.00 0.00 N ATOM 0 H ARG A 36 -10.391 1.658 7.725 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.143 0.650 5.271 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.062 2.995 5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.865 2.871 4.179 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.945 1.118 3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.621 0.489 4.619 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.902 2.890 4.526 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.660 2.626 2.810 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.225 0.895 2.851 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.221 1.743 6.127 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -14.461 0.742 6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.817 -0.389 3.839 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.924 -0.459 5.601 1.00 0.00 H new ATOM 485 N PHE A 37 -7.364 2.476 5.443 1.00 0.00 N ATOM 486 CA PHE A 37 -6.198 3.291 5.764 1.00 0.00 C ATOM 487 C PHE A 37 -5.676 4.007 4.522 1.00 0.00 C ATOM 488 O PHE A 37 -6.133 3.755 3.408 1.00 0.00 O ATOM 489 CB PHE A 37 -5.093 2.421 6.367 1.00 0.00 C ATOM 490 CG PHE A 37 -5.342 2.042 7.799 1.00 0.00 C ATOM 491 CD1 PHE A 37 -6.207 1.007 8.116 1.00 0.00 C ATOM 492 CD2 PHE A 37 -4.712 2.722 8.828 1.00 0.00 C ATOM 493 CE1 PHE A 37 -6.438 0.657 9.432 1.00 0.00 C ATOM 494 CE2 PHE A 37 -4.938 2.375 10.147 1.00 0.00 C ATOM 495 CZ PHE A 37 -5.803 1.342 10.450 1.00 0.00 C ATOM 0 H PHE A 37 -7.305 1.989 4.549 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.500 4.042 6.494 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.991 1.513 5.772 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.145 2.954 6.300 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -6.706 0.468 7.325 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.037 3.533 8.597 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -7.115 -0.152 9.665 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.438 2.911 10.940 1.00 0.00 H new ATOM 0 HZ PHE A 37 -5.983 1.070 11.480 1.00 0.00 H new ATOM 504 N CYS A 38 -4.717 4.904 4.724 1.00 0.00 N ATOM 505 CA CYS A 38 -4.132 5.659 3.622 1.00 0.00 C ATOM 506 C CYS A 38 -2.847 4.998 3.131 1.00 0.00 C ATOM 507 O CYS A 38 -2.294 4.124 3.796 1.00 0.00 O ATOM 508 CB CYS A 38 -3.844 7.097 4.059 1.00 0.00 C ATOM 509 SG CYS A 38 -2.492 7.250 5.271 1.00 0.00 S ATOM 0 H CYS A 38 -4.328 5.126 5.641 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.849 5.672 2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.597 7.690 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.751 7.524 4.487 1.00 0.00 H new ATOM 513 N GLU A 39 -2.379 5.425 1.962 1.00 0.00 N ATOM 514 CA GLU A 39 -1.160 4.873 1.382 1.00 0.00 C ATOM 515 C GLU A 39 -0.064 4.747 2.436 1.00 0.00 C ATOM 516 O GLU A 39 0.398 3.647 2.739 1.00 0.00 O ATOM 517 CB GLU A 39 -0.674 5.755 0.229 1.00 0.00 C ATOM 518 CG GLU A 39 -1.222 5.341 -1.126 1.00 0.00 C ATOM 519 CD GLU A 39 -0.279 5.676 -2.264 1.00 0.00 C ATOM 520 OE1 GLU A 39 0.207 6.826 -2.314 1.00 0.00 O ATOM 521 OE2 GLU A 39 -0.027 4.789 -3.106 1.00 0.00 O ATOM 0 H GLU A 39 -2.824 6.150 1.399 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.388 3.878 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.960 6.788 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.415 5.727 0.195 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.415 4.268 -1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.178 5.837 -1.294 1.00 0.00 H new ATOM 526 N SER A 40 0.348 5.882 2.993 1.00 0.00 N ATOM 527 CA SER A 40 1.392 5.899 4.010 1.00 0.00 C ATOM 528 C SER A 40 1.113 4.862 5.093 1.00 0.00 C ATOM 529 O SER A 40 1.630 3.745 5.047 1.00 0.00 O ATOM 530 CB SER A 40 1.500 7.291 4.637 1.00 0.00 C ATOM 531 OG SER A 40 2.192 8.184 3.782 1.00 0.00 O ATOM 0 H SER A 40 -0.026 6.801 2.757 1.00 0.00 H new ATOM 0 HA SER A 40 2.338 5.650 3.528 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.502 7.679 4.842 1.00 0.00 H new ATOM 0 HB3 SER A 40 2.019 7.223 5.593 1.00 0.00 H new ATOM 0 HG SER A 40 2.246 9.066 4.205 1.00 0.00 H new ATOM 536 N CYS A 41 0.292 5.239 6.068 1.00 0.00 N ATOM 537 CA CYS A 41 -0.057 4.343 7.164 1.00 0.00 C ATOM 538 C CYS A 41 -0.133 2.897 6.681 1.00 0.00 C ATOM 539 O CYS A 41 0.409 1.993 7.313 1.00 0.00 O ATOM 540 CB CYS A 41 -1.393 4.758 7.783 1.00 0.00 C ATOM 541 SG CYS A 41 -1.377 6.413 8.545 1.00 0.00 S ATOM 0 H CYS A 41 -0.144 6.160 6.121 1.00 0.00 H new ATOM 0 HA CYS A 41 0.724 4.413 7.922 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.162 4.732 7.011 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.675 4.025 8.538 1.00 0.00 H new ATOM 545 N MET A 42 -0.812 2.690 5.557 1.00 0.00 N ATOM 546 CA MET A 42 -0.960 1.355 4.990 1.00 0.00 C ATOM 547 C MET A 42 0.401 0.694 4.796 1.00 0.00 C ATOM 548 O MET A 42 0.607 -0.452 5.194 1.00 0.00 O ATOM 549 CB MET A 42 -1.701 1.426 3.653 1.00 0.00 C ATOM 550 CG MET A 42 -1.719 0.106 2.899 1.00 0.00 C ATOM 551 SD MET A 42 -3.202 -0.864 3.232 1.00 0.00 S ATOM 552 CE MET A 42 -3.343 -0.668 5.007 1.00 0.00 C ATOM 0 H MET A 42 -1.268 3.429 5.022 1.00 0.00 H new ATOM 0 HA MET A 42 -1.541 0.752 5.688 1.00 0.00 H new ATOM 0 HB2 MET A 42 -2.727 1.747 3.832 1.00 0.00 H new ATOM 0 HB3 MET A 42 -1.233 2.186 3.027 1.00 0.00 H new ATOM 0 HG2 MET A 42 -1.651 0.302 1.829 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.839 -0.477 3.173 1.00 0.00 H new ATOM 0 HE1 MET A 42 -4.227 -1.198 5.363 1.00 0.00 H new ATOM 0 HE2 MET A 42 -2.456 -1.077 5.490 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.433 0.391 5.250 1.00 0.00 H new ATOM 560 N ALA A 43 1.327 1.424 4.182 1.00 0.00 N ATOM 561 CA ALA A 43 2.669 0.908 3.937 1.00 0.00 C ATOM 562 C ALA A 43 3.412 0.672 5.247 1.00 0.00 C ATOM 563 O ALA A 43 4.299 -0.178 5.324 1.00 0.00 O ATOM 564 CB ALA A 43 3.448 1.866 3.049 1.00 0.00 C ATOM 0 H ALA A 43 1.173 2.374 3.845 1.00 0.00 H new ATOM 0 HA ALA A 43 2.577 -0.050 3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 43 4.448 1.469 2.874 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.931 1.981 2.096 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.524 2.836 3.539 1.00 0.00 H new ATOM 570 N ALA A 44 3.048 1.432 6.274 1.00 0.00 N ATOM 571 CA ALA A 44 3.681 1.304 7.582 1.00 0.00 C ATOM 572 C ALA A 44 3.302 -0.013 8.250 1.00 0.00 C ATOM 573 O ALA A 44 4.162 -0.846 8.537 1.00 0.00 O ATOM 574 CB ALA A 44 3.298 2.479 8.470 1.00 0.00 C ATOM 0 H ALA A 44 2.318 2.143 6.226 1.00 0.00 H new ATOM 0 HA ALA A 44 4.761 1.309 7.437 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.777 2.371 9.443 1.00 0.00 H new ATOM 0 HB2 ALA A 44 3.626 3.409 8.005 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.216 2.500 8.599 1.00 0.00 H new ATOM 580 N LEU A 45 2.008 -0.196 8.494 1.00 0.00 N ATOM 581 CA LEU A 45 1.515 -1.412 9.129 1.00 0.00 C ATOM 582 C LEU A 45 2.034 -2.653 8.409 1.00 0.00 C ATOM 583 O LEU A 45 2.641 -3.531 9.022 1.00 0.00 O ATOM 584 CB LEU A 45 -0.015 -1.420 9.142 1.00 0.00 C ATOM 585 CG LEU A 45 -0.686 -0.176 9.726 1.00 0.00 C ATOM 586 CD1 LEU A 45 -2.187 -0.218 9.484 1.00 0.00 C ATOM 587 CD2 LEU A 45 -0.388 -0.056 11.214 1.00 0.00 C ATOM 0 H LEU A 45 1.283 0.482 8.261 1.00 0.00 H new ATOM 0 HA LEU A 45 1.882 -1.430 10.155 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.367 -1.552 8.119 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -0.349 -2.289 9.709 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.280 0.702 9.223 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.649 0.675 9.906 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.382 -0.255 8.412 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.608 -1.104 9.960 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.874 0.835 11.612 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.765 -0.937 11.733 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.689 0.020 11.364 1.00 0.00 H new ATOM 598 N LEU A 46 1.794 -2.716 7.104 1.00 0.00 N ATOM 599 CA LEU A 46 2.239 -3.847 6.297 1.00 0.00 C ATOM 600 C LEU A 46 3.728 -4.107 6.500 1.00 0.00 C ATOM 601 O LEU A 46 4.188 -5.246 6.408 1.00 0.00 O ATOM 602 CB LEU A 46 1.950 -3.590 4.818 1.00 0.00 C ATOM 603 CG LEU A 46 0.486 -3.350 4.451 1.00 0.00 C ATOM 604 CD1 LEU A 46 0.368 -2.860 3.017 1.00 0.00 C ATOM 605 CD2 LEU A 46 -0.329 -4.620 4.651 1.00 0.00 C ATOM 0 H LEU A 46 1.293 -1.997 6.582 1.00 0.00 H new ATOM 0 HA LEU A 46 1.688 -4.731 6.619 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.530 -2.723 4.501 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.312 -4.443 4.244 1.00 0.00 H new ATOM 0 HG LEU A 46 0.088 -2.579 5.110 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.682 -2.695 2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.918 -1.925 2.905 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.783 -3.608 2.342 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.369 -4.431 4.385 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.070 -5.412 4.017 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.272 -4.928 5.695 1.00 0.00 H new ATOM 616 N SER A 47 4.477 -3.044 6.776 1.00 0.00 N ATOM 617 CA SER A 47 5.915 -3.156 6.990 1.00 0.00 C ATOM 618 C SER A 47 6.228 -3.406 8.462 1.00 0.00 C ATOM 619 O SER A 47 7.346 -3.171 8.920 1.00 0.00 O ATOM 620 CB SER A 47 6.623 -1.887 6.515 1.00 0.00 C ATOM 621 OG SER A 47 8.031 -2.045 6.551 1.00 0.00 O ATOM 0 H SER A 47 4.112 -2.095 6.857 1.00 0.00 H new ATOM 0 HA SER A 47 6.278 -4.005 6.410 1.00 0.00 H new ATOM 0 HB2 SER A 47 6.306 -1.649 5.500 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.332 -1.047 7.145 1.00 0.00 H new ATOM 0 HG SER A 47 8.289 -2.490 7.385 1.00 0.00 H new ATOM 626 N SER A 48 5.230 -3.884 9.200 1.00 0.00 N ATOM 627 CA SER A 48 5.395 -4.162 10.622 1.00 0.00 C ATOM 628 C SER A 48 5.551 -5.660 10.868 1.00 0.00 C ATOM 629 O SER A 48 5.491 -6.122 12.007 1.00 0.00 O ATOM 630 CB SER A 48 4.199 -3.626 11.411 1.00 0.00 C ATOM 631 OG SER A 48 4.375 -3.829 12.803 1.00 0.00 O ATOM 0 H SER A 48 4.299 -4.087 8.836 1.00 0.00 H new ATOM 0 HA SER A 48 6.300 -3.659 10.962 1.00 0.00 H new ATOM 0 HB2 SER A 48 4.073 -2.562 11.208 1.00 0.00 H new ATOM 0 HB3 SER A 48 3.288 -4.124 11.080 1.00 0.00 H new ATOM 0 HG SER A 48 4.788 -4.705 12.956 1.00 0.00 H new ATOM 636 N SER A 49 5.753 -6.412 9.790 1.00 0.00 N ATOM 637 CA SER A 49 5.914 -7.858 9.887 1.00 0.00 C ATOM 638 C SER A 49 4.572 -8.538 10.141 1.00 0.00 C ATOM 639 O SER A 49 4.138 -9.389 9.365 1.00 0.00 O ATOM 640 CB SER A 49 6.896 -8.209 11.006 1.00 0.00 C ATOM 641 OG SER A 49 7.807 -9.213 10.589 1.00 0.00 O ATOM 0 H SER A 49 5.809 -6.044 8.840 1.00 0.00 H new ATOM 0 HA SER A 49 6.311 -8.219 8.938 1.00 0.00 H new ATOM 0 HB2 SER A 49 7.445 -7.316 11.305 1.00 0.00 H new ATOM 0 HB3 SER A 49 6.346 -8.553 11.882 1.00 0.00 H new ATOM 0 HG SER A 49 8.425 -9.418 11.321 1.00 0.00 H new ATOM 646 N SER A 50 3.920 -8.157 11.234 1.00 0.00 N ATOM 647 CA SER A 50 2.629 -8.732 11.595 1.00 0.00 C ATOM 648 C SER A 50 1.553 -7.653 11.658 1.00 0.00 C ATOM 649 O SER A 50 1.069 -7.285 12.729 1.00 0.00 O ATOM 650 CB SER A 50 2.726 -9.452 12.941 1.00 0.00 C ATOM 651 OG SER A 50 1.997 -10.667 12.922 1.00 0.00 O ATOM 0 H SER A 50 4.264 -7.452 11.886 1.00 0.00 H new ATOM 0 HA SER A 50 2.352 -9.452 10.826 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.771 -9.655 13.174 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.343 -8.806 13.731 1.00 0.00 H new ATOM 0 HG SER A 50 2.076 -11.109 13.793 1.00 0.00 H new ATOM 656 N PRO A 51 1.167 -7.133 10.484 1.00 0.00 N ATOM 657 CA PRO A 51 0.144 -6.088 10.378 1.00 0.00 C ATOM 658 C PRO A 51 -1.250 -6.606 10.717 1.00 0.00 C ATOM 659 O PRO A 51 -1.621 -7.716 10.333 1.00 0.00 O ATOM 660 CB PRO A 51 0.215 -5.670 8.907 1.00 0.00 C ATOM 661 CG PRO A 51 0.760 -6.861 8.199 1.00 0.00 C ATOM 662 CD PRO A 51 1.701 -7.524 9.168 1.00 0.00 C ATOM 0 HA PRO A 51 0.322 -5.271 11.077 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.769 -5.399 8.525 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.859 -4.801 8.773 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.040 -7.540 7.905 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.281 -6.569 7.287 1.00 0.00 H new ATOM 0 HD2 PRO A 51 1.709 -8.607 9.043 1.00 0.00 H new ATOM 0 HD3 PRO A 51 2.726 -7.180 9.032 1.00 0.00 H new ATOM 667 N LYS A 52 -2.018 -5.797 11.437 1.00 0.00 N ATOM 668 CA LYS A 52 -3.372 -6.172 11.828 1.00 0.00 C ATOM 669 C LYS A 52 -4.379 -5.116 11.381 1.00 0.00 C ATOM 670 O LYS A 52 -5.142 -5.331 10.438 1.00 0.00 O ATOM 671 CB LYS A 52 -3.454 -6.362 13.343 1.00 0.00 C ATOM 672 CG LYS A 52 -2.345 -7.232 13.908 1.00 0.00 C ATOM 673 CD LYS A 52 -1.611 -6.535 15.041 1.00 0.00 C ATOM 674 CE LYS A 52 -0.129 -6.878 15.039 1.00 0.00 C ATOM 675 NZ LYS A 52 0.429 -6.931 16.418 1.00 0.00 N ATOM 0 H LYS A 52 -1.726 -4.876 11.763 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.617 -7.114 11.337 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.420 -5.385 13.826 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.417 -6.807 13.593 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.766 -8.170 14.269 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.639 -7.483 13.116 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.736 -5.456 14.948 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.052 -6.826 15.995 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.020 -7.840 14.549 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.415 -6.135 14.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.441 -7.168 16.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.309 -6.005 16.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.073 -7.657 16.968 1.00 0.00 H new ATOM 685 N CYS A 53 -4.375 -3.976 12.063 1.00 0.00 N ATOM 686 CA CYS A 53 -5.286 -2.886 11.736 1.00 0.00 C ATOM 687 C CYS A 53 -5.482 -1.963 12.936 1.00 0.00 C ATOM 688 O CYS A 53 -6.348 -2.197 13.780 1.00 0.00 O ATOM 689 CB CYS A 53 -6.637 -3.442 11.281 1.00 0.00 C ATOM 690 SG CYS A 53 -8.018 -2.267 11.446 1.00 0.00 S ATOM 0 H CYS A 53 -3.751 -3.783 12.846 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.846 -2.309 10.923 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.559 -3.750 10.238 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.864 -4.336 11.861 1.00 0.00 H new ATOM 694 N THR A 54 -4.672 -0.911 13.005 1.00 0.00 N ATOM 695 CA THR A 54 -4.754 0.046 14.100 1.00 0.00 C ATOM 696 C THR A 54 -6.191 0.207 14.584 1.00 0.00 C ATOM 697 O THR A 54 -6.437 0.408 15.773 1.00 0.00 O ATOM 698 CB THR A 54 -4.209 1.425 13.683 1.00 0.00 C ATOM 699 OG1 THR A 54 -3.092 1.780 14.506 1.00 0.00 O ATOM 700 CG2 THR A 54 -5.289 2.492 13.796 1.00 0.00 C ATOM 0 H THR A 54 -3.951 -0.701 12.314 1.00 0.00 H new ATOM 0 HA THR A 54 -4.142 -0.349 14.911 1.00 0.00 H new ATOM 0 HB THR A 54 -3.889 1.365 12.643 1.00 0.00 H new ATOM 0 HG1 THR A 54 -2.750 2.657 14.233 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.880 3.457 13.496 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.125 2.234 13.145 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.637 2.550 14.827 1.00 0.00 H new ATOM 708 N ALA A 55 -7.137 0.114 13.655 1.00 0.00 N ATOM 709 CA ALA A 55 -8.550 0.246 13.987 1.00 0.00 C ATOM 710 C ALA A 55 -8.953 -0.746 15.073 1.00 0.00 C ATOM 711 O ALA A 55 -9.151 -0.371 16.230 1.00 0.00 O ATOM 712 CB ALA A 55 -9.406 0.047 12.745 1.00 0.00 C ATOM 0 H ALA A 55 -6.950 -0.052 12.666 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.715 1.253 14.370 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -10.459 0.148 13.009 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -9.145 0.798 11.999 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -9.229 -0.948 12.336 1.00 0.00 H new ATOM 718 N CYS A 56 -9.074 -2.014 14.695 1.00 0.00 N ATOM 719 CA CYS A 56 -9.454 -3.061 15.635 1.00 0.00 C ATOM 720 C CYS A 56 -8.317 -4.061 15.826 1.00 0.00 C ATOM 721 O CYS A 56 -8.260 -4.766 16.833 1.00 0.00 O ATOM 722 CB CYS A 56 -10.708 -3.786 15.143 1.00 0.00 C ATOM 723 SG CYS A 56 -10.532 -4.542 13.496 1.00 0.00 S ATOM 0 H CYS A 56 -8.914 -2.341 13.742 1.00 0.00 H new ATOM 0 HA CYS A 56 -9.666 -2.592 16.596 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -10.971 -4.563 15.861 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -11.538 -3.079 15.120 1.00 0.00 H new ATOM 727 N GLN A 57 -7.415 -4.115 14.852 1.00 0.00 N ATOM 728 CA GLN A 57 -6.280 -5.028 14.912 1.00 0.00 C ATOM 729 C GLN A 57 -6.685 -6.430 14.471 1.00 0.00 C ATOM 730 O GLN A 57 -7.066 -7.264 15.293 1.00 0.00 O ATOM 731 CB GLN A 57 -5.709 -5.072 16.330 1.00 0.00 C ATOM 732 CG GLN A 57 -4.194 -4.950 16.381 1.00 0.00 C ATOM 733 CD GLN A 57 -3.709 -4.208 17.610 1.00 0.00 C ATOM 734 OE1 GLN A 57 -3.261 -4.819 18.582 1.00 0.00 O ATOM 735 NE2 GLN A 57 -3.794 -2.884 17.576 1.00 0.00 N ATOM 0 H GLN A 57 -7.448 -3.537 14.012 1.00 0.00 H new ATOM 0 HA GLN A 57 -5.513 -4.660 14.230 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -6.150 -4.265 16.915 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -6.006 -6.008 16.803 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -3.752 -5.946 16.365 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -3.845 -4.432 15.488 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -4.171 -2.418 16.751 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.482 -2.332 18.375 1.00 0.00 H new ATOM 742 N GLU A 58 -6.601 -6.684 13.169 1.00 0.00 N ATOM 743 CA GLU A 58 -6.961 -7.985 12.619 1.00 0.00 C ATOM 744 C GLU A 58 -5.848 -8.526 11.725 1.00 0.00 C ATOM 745 O GLU A 58 -4.980 -9.270 12.179 1.00 0.00 O ATOM 746 CB GLU A 58 -8.264 -7.886 11.825 1.00 0.00 C ATOM 747 CG GLU A 58 -9.478 -8.407 12.577 1.00 0.00 C ATOM 748 CD GLU A 58 -10.521 -9.008 11.657 1.00 0.00 C ATOM 749 OE1 GLU A 58 -10.210 -10.011 10.981 1.00 0.00 O ATOM 750 OE2 GLU A 58 -11.651 -8.476 11.614 1.00 0.00 O ATOM 0 H GLU A 58 -6.287 -6.005 12.475 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.103 -8.675 13.451 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -8.435 -6.844 11.553 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -8.156 -8.445 10.895 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -9.158 -9.159 13.298 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -9.926 -7.592 13.145 1.00 0.00 H new ATOM 755 N SER A 59 -5.882 -8.143 10.452 1.00 0.00 N ATOM 756 CA SER A 59 -4.880 -8.592 9.494 1.00 0.00 C ATOM 757 C SER A 59 -4.891 -7.715 8.245 1.00 0.00 C ATOM 758 O SER A 59 -5.929 -7.538 7.608 1.00 0.00 O ATOM 759 CB SER A 59 -5.130 -10.052 9.107 1.00 0.00 C ATOM 760 OG SER A 59 -3.924 -10.796 9.118 1.00 0.00 O ATOM 0 H SER A 59 -6.592 -7.524 10.061 1.00 0.00 H new ATOM 0 HA SER A 59 -3.901 -8.511 9.966 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.843 -10.498 9.800 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.580 -10.097 8.115 1.00 0.00 H new ATOM 0 HG SER A 59 -4.111 -11.725 8.869 1.00 0.00 H new ATOM 765 N ILE A 60 -3.729 -7.169 7.903 1.00 0.00 N ATOM 766 CA ILE A 60 -3.604 -6.310 6.731 1.00 0.00 C ATOM 767 C ILE A 60 -2.658 -6.920 5.703 1.00 0.00 C ATOM 768 O ILE A 60 -1.481 -7.145 5.982 1.00 0.00 O ATOM 769 CB ILE A 60 -3.096 -4.908 7.113 1.00 0.00 C ATOM 770 CG1 ILE A 60 -3.539 -4.549 8.533 1.00 0.00 C ATOM 771 CG2 ILE A 60 -3.601 -3.873 6.118 1.00 0.00 C ATOM 772 CD1 ILE A 60 -2.863 -3.314 9.083 1.00 0.00 C ATOM 0 H ILE A 60 -2.861 -7.306 8.420 1.00 0.00 H new ATOM 0 HA ILE A 60 -4.600 -6.220 6.297 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.006 -4.912 7.083 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -4.618 -4.396 8.540 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -3.332 -5.391 9.193 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -3.234 -2.887 6.401 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -3.241 -4.122 5.120 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -4.691 -3.868 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.225 -3.120 10.093 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -1.785 -3.470 9.108 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -3.091 -2.460 8.445 1.00 0.00 H new ATOM 783 N VAL A 61 -3.180 -7.183 4.509 1.00 0.00 N ATOM 784 CA VAL A 61 -2.381 -7.764 3.436 1.00 0.00 C ATOM 785 C VAL A 61 -2.767 -7.175 2.083 1.00 0.00 C ATOM 786 O VAL A 61 -3.878 -7.385 1.596 1.00 0.00 O ATOM 787 CB VAL A 61 -2.542 -9.294 3.382 1.00 0.00 C ATOM 788 CG1 VAL A 61 -1.944 -9.848 2.097 1.00 0.00 C ATOM 789 CG2 VAL A 61 -1.901 -9.940 4.600 1.00 0.00 C ATOM 0 H VAL A 61 -4.153 -7.003 4.260 1.00 0.00 H new ATOM 0 HA VAL A 61 -1.340 -7.523 3.650 1.00 0.00 H new ATOM 0 HB VAL A 61 -3.606 -9.531 3.392 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.067 -10.931 2.076 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.453 -9.408 1.240 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.883 -9.602 2.054 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.024 -11.022 4.545 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -0.839 -9.697 4.624 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -2.380 -9.566 5.505 1.00 0.00 H new ATOM 799 N LYS A 62 -1.842 -6.435 1.481 1.00 0.00 N ATOM 800 CA LYS A 62 -2.083 -5.816 0.183 1.00 0.00 C ATOM 801 C LYS A 62 -2.963 -6.706 -0.690 1.00 0.00 C ATOM 802 O LYS A 62 -3.929 -6.240 -1.292 1.00 0.00 O ATOM 803 CB LYS A 62 -0.756 -5.537 -0.527 1.00 0.00 C ATOM 804 CG LYS A 62 0.229 -6.692 -0.448 1.00 0.00 C ATOM 805 CD LYS A 62 1.529 -6.363 -1.162 1.00 0.00 C ATOM 806 CE LYS A 62 1.320 -6.208 -2.660 1.00 0.00 C ATOM 807 NZ LYS A 62 2.332 -6.968 -3.444 1.00 0.00 N ATOM 0 H LYS A 62 -0.918 -6.249 1.872 1.00 0.00 H new ATOM 0 HA LYS A 62 -2.603 -4.873 0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -0.954 -5.310 -1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -0.299 -4.649 -0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 62 0.435 -6.925 0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -0.216 -7.583 -0.892 1.00 0.00 H new ATOM 0 HD2 LYS A 62 1.946 -5.442 -0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.257 -7.152 -0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 62 0.321 -6.554 -2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.372 -5.152 -2.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 2.155 -6.836 -4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.284 -6.621 -3.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.265 -7.979 -3.209 1.00 0.00 H new ATOM 817 N ASP A 63 -2.620 -7.988 -0.752 1.00 0.00 N ATOM 818 CA ASP A 63 -3.380 -8.944 -1.549 1.00 0.00 C ATOM 819 C ASP A 63 -4.853 -8.934 -1.153 1.00 0.00 C ATOM 820 O ASP A 63 -5.738 -8.926 -2.008 1.00 0.00 O ATOM 821 CB ASP A 63 -2.804 -10.351 -1.382 1.00 0.00 C ATOM 822 CG ASP A 63 -2.624 -11.064 -2.708 1.00 0.00 C ATOM 823 OD1 ASP A 63 -3.636 -11.272 -3.411 1.00 0.00 O ATOM 824 OD2 ASP A 63 -1.473 -11.415 -3.043 1.00 0.00 O ATOM 0 H ASP A 63 -1.821 -8.389 -0.260 1.00 0.00 H new ATOM 0 HA ASP A 63 -3.302 -8.649 -2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.842 -10.289 -0.873 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.465 -10.938 -0.744 1.00 0.00 H new ATOM 828 N LYS A 64 -5.109 -8.935 0.152 1.00 0.00 N ATOM 829 CA LYS A 64 -6.474 -8.925 0.663 1.00 0.00 C ATOM 830 C LYS A 64 -6.963 -7.497 0.881 1.00 0.00 C ATOM 831 O LYS A 64 -7.890 -7.259 1.657 1.00 0.00 O ATOM 832 CB LYS A 64 -6.554 -9.708 1.975 1.00 0.00 C ATOM 833 CG LYS A 64 -5.626 -10.910 2.024 1.00 0.00 C ATOM 834 CD LYS A 64 -5.957 -11.915 0.934 1.00 0.00 C ATOM 835 CE LYS A 64 -5.679 -13.340 1.387 1.00 0.00 C ATOM 836 NZ LYS A 64 -6.061 -14.337 0.349 1.00 0.00 N ATOM 0 H LYS A 64 -4.389 -8.943 0.874 1.00 0.00 H new ATOM 0 HA LYS A 64 -7.116 -9.401 -0.078 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -6.314 -9.040 2.802 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -7.580 -10.045 2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.594 -10.578 1.913 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -5.703 -11.391 2.999 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -7.006 -11.819 0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -5.369 -11.694 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.620 -13.447 1.620 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -6.230 -13.543 2.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -5.856 -15.296 0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -7.077 -14.253 0.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -5.517 -14.160 -0.519 1.00 0.00 H new ATOM 846 N VAL A 65 -6.336 -6.549 0.192 1.00 0.00 N ATOM 847 CA VAL A 65 -6.709 -5.145 0.309 1.00 0.00 C ATOM 848 C VAL A 65 -7.483 -4.678 -0.919 1.00 0.00 C ATOM 849 O VAL A 65 -7.126 -5.004 -2.052 1.00 0.00 O ATOM 850 CB VAL A 65 -5.471 -4.248 0.494 1.00 0.00 C ATOM 851 CG1 VAL A 65 -5.521 -3.065 -0.461 1.00 0.00 C ATOM 852 CG2 VAL A 65 -5.366 -3.776 1.935 1.00 0.00 C ATOM 0 H VAL A 65 -5.567 -6.728 -0.453 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.345 -5.059 1.190 1.00 0.00 H new ATOM 0 HB VAL A 65 -4.582 -4.834 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.638 -2.443 -0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.544 -3.428 -1.489 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.417 -2.476 -0.264 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.486 -3.143 2.047 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -6.258 -3.207 2.197 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.279 -4.639 2.595 1.00 0.00 H new ATOM 862 N PHE A 66 -8.544 -3.912 -0.688 1.00 0.00 N ATOM 863 CA PHE A 66 -9.369 -3.400 -1.776 1.00 0.00 C ATOM 864 C PHE A 66 -10.511 -2.545 -1.236 1.00 0.00 C ATOM 865 O PHE A 66 -11.310 -2.039 -2.023 1.00 0.00 O ATOM 866 CB PHE A 66 -9.931 -4.556 -2.607 1.00 0.00 C ATOM 867 CG PHE A 66 -10.275 -5.768 -1.790 1.00 0.00 C ATOM 868 CD1 PHE A 66 -10.793 -5.635 -0.510 1.00 0.00 C ATOM 869 CD2 PHE A 66 -10.083 -7.041 -2.300 1.00 0.00 C ATOM 870 CE1 PHE A 66 -11.109 -6.749 0.244 1.00 0.00 C ATOM 871 CE2 PHE A 66 -10.398 -8.160 -1.551 1.00 0.00 C ATOM 872 CZ PHE A 66 -10.913 -8.012 -0.278 1.00 0.00 C ATOM 0 H PHE A 66 -8.853 -3.632 0.243 1.00 0.00 H new ATOM 0 HA PHE A 66 -8.741 -2.777 -2.412 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -10.824 -4.216 -3.132 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -9.201 -4.835 -3.367 1.00 0.00 H new ATOM 0 HD1 PHE A 66 -10.951 -4.649 -0.098 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -9.682 -7.161 -3.296 1.00 0.00 H new ATOM 0 HE1 PHE A 66 -11.509 -6.632 1.240 1.00 0.00 H new ATOM 0 HE2 PHE A 66 -10.242 -9.147 -1.960 1.00 0.00 H new ATOM 0 HZ PHE A 66 -11.162 -8.884 0.309 1.00 0.00 H new TER 881 PHE A 66 HETATM 882 ZN ZN A 201 -3.221 7.427 7.499 1.00 0.00 ZN HETATM 883 ZN ZN A 401 -10.088 -3.349 11.716 1.00 0.00 ZN