USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 338 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 CYS SG : rot 3:sc= 0.102 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0.0304 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.576 X(o=-0.58,f=-0.93) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 16:sc= 0.0826 USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.06) USER MOD Single : A 16 ASN : amide:sc= -0.0202 K(o=-0.02,f=-0.83) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.0334 (180deg=-0.288) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 97:sc= 1.13 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 36 THR OG1 : rot -63:sc= 0.896 USER MOD Single : A 40 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0162) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -56:sc= 0.186 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.101 -19.488 -25.140 1.00 0.00 N ATOM 2 CA GLY A 1 -6.240 -19.397 -24.245 1.00 0.00 C ATOM 3 C GLY A 1 -6.100 -20.300 -23.035 1.00 0.00 C ATOM 4 O GLY A 1 -5.988 -21.518 -23.171 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.245 -18.853 -25.951 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.237 -19.211 -24.632 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.004 -20.466 -25.480 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.356 -18.365 -23.913 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.147 -19.661 -24.788 1.00 0.00 H new ATOM 8 N SER A 2 -6.104 -19.701 -21.848 1.00 0.00 N ATOM 9 CA SER A 2 -5.971 -20.459 -20.609 1.00 0.00 C ATOM 10 C SER A 2 -6.815 -19.839 -19.500 1.00 0.00 C ATOM 11 O SER A 2 -6.799 -18.624 -19.298 1.00 0.00 O ATOM 12 CB SER A 2 -4.505 -20.518 -20.178 1.00 0.00 C ATOM 13 OG SER A 2 -4.355 -21.260 -18.980 1.00 0.00 O ATOM 0 H SER A 2 -6.198 -18.694 -21.718 1.00 0.00 H new ATOM 0 HA SER A 2 -6.330 -21.472 -20.791 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.908 -20.973 -20.968 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.124 -19.507 -20.033 1.00 0.00 H new ATOM 0 HG SER A 2 -3.409 -21.284 -18.727 1.00 0.00 H new ATOM 19 N SER A 3 -7.551 -20.682 -18.783 1.00 0.00 N ATOM 20 CA SER A 3 -8.405 -20.218 -17.696 1.00 0.00 C ATOM 21 C SER A 3 -8.678 -21.342 -16.701 1.00 0.00 C ATOM 22 O SER A 3 -8.655 -22.519 -17.057 1.00 0.00 O ATOM 23 CB SER A 3 -9.725 -19.680 -18.250 1.00 0.00 C ATOM 24 OG SER A 3 -10.558 -20.736 -18.697 1.00 0.00 O ATOM 0 H SER A 3 -7.573 -21.690 -18.935 1.00 0.00 H new ATOM 0 HA SER A 3 -7.884 -19.415 -17.175 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.240 -19.107 -17.479 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.525 -18.996 -19.075 1.00 0.00 H new ATOM 0 HG SER A 3 -11.396 -20.366 -19.045 1.00 0.00 H new ATOM 30 N GLY A 4 -8.935 -20.968 -15.451 1.00 0.00 N ATOM 31 CA GLY A 4 -9.209 -21.956 -14.424 1.00 0.00 C ATOM 32 C GLY A 4 -10.095 -21.413 -13.320 1.00 0.00 C ATOM 33 O GLY A 4 -11.129 -20.802 -13.589 1.00 0.00 O ATOM 0 H GLY A 4 -8.958 -20.000 -15.132 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.689 -22.824 -14.877 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.268 -22.300 -13.995 1.00 0.00 H new ATOM 37 N SER A 5 -9.691 -21.639 -12.074 1.00 0.00 N ATOM 38 CA SER A 5 -10.459 -21.173 -10.925 1.00 0.00 C ATOM 39 C SER A 5 -9.548 -20.517 -9.892 1.00 0.00 C ATOM 40 O SER A 5 -9.002 -21.187 -9.015 1.00 0.00 O ATOM 41 CB SER A 5 -11.218 -22.338 -10.286 1.00 0.00 C ATOM 42 OG SER A 5 -12.123 -22.922 -11.207 1.00 0.00 O ATOM 0 H SER A 5 -8.837 -22.142 -11.834 1.00 0.00 H new ATOM 0 HA SER A 5 -11.176 -20.430 -11.275 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.510 -23.091 -9.939 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.762 -21.985 -9.410 1.00 0.00 H new ATOM 0 HG SER A 5 -12.595 -23.665 -10.776 1.00 0.00 H new ATOM 48 N SER A 6 -9.388 -19.202 -10.003 1.00 0.00 N ATOM 49 CA SER A 6 -8.540 -18.455 -9.082 1.00 0.00 C ATOM 50 C SER A 6 -9.350 -17.407 -8.326 1.00 0.00 C ATOM 51 O SER A 6 -9.351 -16.230 -8.683 1.00 0.00 O ATOM 52 CB SER A 6 -7.395 -17.781 -9.841 1.00 0.00 C ATOM 53 OG SER A 6 -6.465 -17.195 -8.947 1.00 0.00 O ATOM 0 H SER A 6 -9.835 -18.632 -10.722 1.00 0.00 H new ATOM 0 HA SER A 6 -8.124 -19.158 -8.360 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.889 -18.515 -10.468 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.796 -17.016 -10.506 1.00 0.00 H new ATOM 0 HG SER A 6 -5.743 -16.772 -9.457 1.00 0.00 H new ATOM 59 N GLY A 7 -10.041 -17.845 -7.277 1.00 0.00 N ATOM 60 CA GLY A 7 -10.846 -16.933 -6.486 1.00 0.00 C ATOM 61 C GLY A 7 -11.910 -16.235 -7.311 1.00 0.00 C ATOM 62 O GLY A 7 -11.851 -16.238 -8.540 1.00 0.00 O ATOM 0 H GLY A 7 -10.057 -18.815 -6.962 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.322 -17.484 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.198 -16.186 -6.027 1.00 0.00 H new ATOM 66 N GLN A 8 -12.885 -15.637 -6.633 1.00 0.00 N ATOM 67 CA GLN A 8 -13.967 -14.935 -7.312 1.00 0.00 C ATOM 68 C GLN A 8 -13.844 -13.427 -7.116 1.00 0.00 C ATOM 69 O GLN A 8 -13.892 -12.660 -8.078 1.00 0.00 O ATOM 70 CB GLN A 8 -15.322 -15.420 -6.794 1.00 0.00 C ATOM 71 CG GLN A 8 -15.706 -16.802 -7.296 1.00 0.00 C ATOM 72 CD GLN A 8 -14.842 -17.899 -6.706 1.00 0.00 C ATOM 73 OE1 GLN A 8 -14.006 -18.484 -7.394 1.00 0.00 O ATOM 74 NE2 GLN A 8 -15.040 -18.183 -5.424 1.00 0.00 N ATOM 0 H GLN A 8 -12.947 -15.625 -5.615 1.00 0.00 H new ATOM 0 HA GLN A 8 -13.895 -15.152 -8.378 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -15.302 -15.431 -5.704 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -16.091 -14.708 -7.092 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -16.750 -16.996 -7.051 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -15.624 -16.825 -8.383 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -15.744 -17.672 -4.891 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -14.488 -18.912 -4.972 1.00 0.00 H new ATOM 83 N LYS A 9 -13.687 -13.009 -5.865 1.00 0.00 N ATOM 84 CA LYS A 9 -13.556 -11.593 -5.542 1.00 0.00 C ATOM 85 C LYS A 9 -12.382 -10.970 -6.291 1.00 0.00 C ATOM 86 O LYS A 9 -11.263 -11.479 -6.241 1.00 0.00 O ATOM 87 CB LYS A 9 -13.369 -11.408 -4.035 1.00 0.00 C ATOM 88 CG LYS A 9 -13.557 -9.974 -3.570 1.00 0.00 C ATOM 89 CD LYS A 9 -15.010 -9.681 -3.236 1.00 0.00 C ATOM 90 CE LYS A 9 -15.211 -8.224 -2.849 1.00 0.00 C ATOM 91 NZ LYS A 9 -14.783 -7.959 -1.447 1.00 0.00 N ATOM 0 H LYS A 9 -13.647 -13.631 -5.057 1.00 0.00 H new ATOM 0 HA LYS A 9 -14.471 -11.089 -5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -14.077 -12.048 -3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.370 -11.743 -3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.937 -9.791 -2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.217 -9.291 -4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.637 -9.920 -4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.333 -10.324 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.645 -7.586 -3.528 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.262 -7.959 -2.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.936 -6.955 -1.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.340 -8.549 -0.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.774 -8.188 -1.343 1.00 0.00 H new ATOM 105 N GLU A 10 -12.646 -9.866 -6.982 1.00 0.00 N ATOM 106 CA GLU A 10 -11.610 -9.174 -7.740 1.00 0.00 C ATOM 107 C GLU A 10 -11.190 -7.886 -7.038 1.00 0.00 C ATOM 108 O GLU A 10 -11.957 -6.926 -6.966 1.00 0.00 O ATOM 109 CB GLU A 10 -12.105 -8.859 -9.153 1.00 0.00 C ATOM 110 CG GLU A 10 -12.509 -10.091 -9.946 1.00 0.00 C ATOM 111 CD GLU A 10 -11.317 -10.920 -10.383 1.00 0.00 C ATOM 112 OE1 GLU A 10 -10.490 -11.272 -9.516 1.00 0.00 O ATOM 113 OE2 GLU A 10 -11.211 -11.216 -11.591 1.00 0.00 O ATOM 0 H GLU A 10 -13.568 -9.432 -7.033 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.743 -9.832 -7.804 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.958 -8.184 -9.088 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.320 -8.330 -9.694 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.173 -10.707 -9.340 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.075 -9.783 -10.825 1.00 0.00 H new ATOM 120 N LYS A 11 -9.967 -7.874 -6.519 1.00 0.00 N ATOM 121 CA LYS A 11 -9.442 -6.706 -5.823 1.00 0.00 C ATOM 122 C LYS A 11 -7.925 -6.789 -5.687 1.00 0.00 C ATOM 123 O LYS A 11 -7.389 -7.787 -5.204 1.00 0.00 O ATOM 124 CB LYS A 11 -10.082 -6.582 -4.438 1.00 0.00 C ATOM 125 CG LYS A 11 -9.493 -5.466 -3.593 1.00 0.00 C ATOM 126 CD LYS A 11 -9.579 -5.784 -2.110 1.00 0.00 C ATOM 127 CE LYS A 11 -10.974 -5.521 -1.563 1.00 0.00 C ATOM 128 NZ LYS A 11 -11.144 -4.105 -1.136 1.00 0.00 N ATOM 0 H LYS A 11 -9.320 -8.661 -6.568 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.689 -5.823 -6.412 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.152 -6.411 -4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.967 -7.527 -3.908 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.451 -5.308 -3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.022 -4.535 -3.798 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.313 -6.828 -1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.854 -5.180 -1.565 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.715 -5.762 -2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.162 -6.181 -0.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.107 -3.966 -0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.454 -3.882 -0.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.989 -3.476 -1.950 1.00 0.00 H new ATOM 142 N CYS A 12 -7.239 -5.735 -6.115 1.00 0.00 N ATOM 143 CA CYS A 12 -5.783 -5.689 -6.040 1.00 0.00 C ATOM 144 C CYS A 12 -5.302 -4.292 -5.660 1.00 0.00 C ATOM 145 O CYS A 12 -5.424 -3.348 -6.440 1.00 0.00 O ATOM 146 CB CYS A 12 -5.170 -6.106 -7.378 1.00 0.00 C ATOM 147 SG CYS A 12 -5.187 -7.890 -7.673 1.00 0.00 S ATOM 0 H CYS A 12 -7.667 -4.901 -6.517 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.461 -6.387 -5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.711 -5.610 -8.184 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.140 -5.751 -7.420 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.015 -8.458 -6.848 1.00 0.00 H new ATOM 153 N PHE A 13 -4.755 -4.168 -4.455 1.00 0.00 N ATOM 154 CA PHE A 13 -4.258 -2.886 -3.969 1.00 0.00 C ATOM 155 C PHE A 13 -3.021 -2.451 -4.750 1.00 0.00 C ATOM 156 O PHE A 13 -1.907 -2.891 -4.467 1.00 0.00 O ATOM 157 CB PHE A 13 -3.928 -2.975 -2.478 1.00 0.00 C ATOM 158 CG PHE A 13 -5.042 -3.549 -1.651 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.208 -2.831 -1.439 1.00 0.00 C ATOM 160 CD2 PHE A 13 -4.924 -4.808 -1.084 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.235 -3.357 -0.679 1.00 0.00 C ATOM 162 CE2 PHE A 13 -5.948 -5.339 -0.323 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.105 -4.612 -0.119 1.00 0.00 C ATOM 0 H PHE A 13 -4.645 -4.940 -3.797 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.040 -2.142 -4.117 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.036 -3.588 -2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.687 -1.979 -2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.315 -1.848 -1.873 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.021 -5.381 -1.239 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.139 -2.787 -0.523 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.844 -6.322 0.112 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.906 -5.024 0.477 1.00 0.00 H new ATOM 173 N LYS A 14 -3.226 -1.584 -5.736 1.00 0.00 N ATOM 174 CA LYS A 14 -2.130 -1.088 -6.560 1.00 0.00 C ATOM 175 C LYS A 14 -1.843 0.379 -6.256 1.00 0.00 C ATOM 176 O LYS A 14 -2.744 1.136 -5.892 1.00 0.00 O ATOM 177 CB LYS A 14 -2.462 -1.258 -8.044 1.00 0.00 C ATOM 178 CG LYS A 14 -1.295 -0.953 -8.967 1.00 0.00 C ATOM 179 CD LYS A 14 -1.759 -0.722 -10.395 1.00 0.00 C ATOM 180 CE LYS A 14 -0.680 -1.094 -11.399 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.614 -2.565 -11.623 1.00 0.00 N ATOM 0 H LYS A 14 -4.142 -1.210 -5.984 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.239 -1.671 -6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.795 -2.281 -8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.296 -0.604 -8.298 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.767 -0.070 -8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.585 -1.780 -8.943 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.655 -1.312 -10.587 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.033 0.325 -10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.876 -0.591 -12.346 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.286 -0.737 -11.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.381 -2.866 -11.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.094 -3.057 -10.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.082 -2.801 -12.521 1.00 0.00 H new ATOM 195 N CYS A 15 -0.584 0.775 -6.410 1.00 0.00 N ATOM 196 CA CYS A 15 -0.178 2.152 -6.154 1.00 0.00 C ATOM 197 C CYS A 15 -0.473 3.039 -7.360 1.00 0.00 C ATOM 198 O CYS A 15 -0.981 2.571 -8.378 1.00 0.00 O ATOM 199 CB CYS A 15 1.313 2.211 -5.815 1.00 0.00 C ATOM 200 SG CYS A 15 1.768 3.579 -4.702 1.00 0.00 S ATOM 0 H CYS A 15 0.173 0.161 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.752 2.522 -5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.608 1.268 -5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.882 2.305 -6.740 1.00 0.00 H new ATOM 205 N ASN A 16 -0.150 4.322 -7.236 1.00 0.00 N ATOM 206 CA ASN A 16 -0.380 5.276 -8.316 1.00 0.00 C ATOM 207 C ASN A 16 0.941 5.746 -8.917 1.00 0.00 C ATOM 208 O ASN A 16 1.171 5.614 -10.119 1.00 0.00 O ATOM 209 CB ASN A 16 -1.176 6.477 -7.802 1.00 0.00 C ATOM 210 CG ASN A 16 -1.762 7.307 -8.928 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.207 6.771 -9.943 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.765 8.623 -8.753 1.00 0.00 N ATOM 0 H ASN A 16 0.272 4.725 -6.399 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.954 4.774 -9.095 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.981 6.126 -7.156 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.527 7.105 -7.191 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.147 9.233 -9.476 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.386 9.024 -7.895 1.00 0.00 H new ATOM 219 N LYS A 17 1.807 6.296 -8.072 1.00 0.00 N ATOM 220 CA LYS A 17 3.106 6.785 -8.517 1.00 0.00 C ATOM 221 C LYS A 17 3.918 5.665 -9.159 1.00 0.00 C ATOM 222 O LYS A 17 4.166 5.677 -10.365 1.00 0.00 O ATOM 223 CB LYS A 17 3.881 7.380 -7.340 1.00 0.00 C ATOM 224 CG LYS A 17 3.557 8.840 -7.074 1.00 0.00 C ATOM 225 CD LYS A 17 2.230 8.995 -6.351 1.00 0.00 C ATOM 226 CE LYS A 17 1.703 10.418 -6.450 1.00 0.00 C ATOM 227 NZ LYS A 17 2.414 11.339 -5.521 1.00 0.00 N ATOM 0 H LYS A 17 1.632 6.414 -7.074 1.00 0.00 H new ATOM 0 HA LYS A 17 2.937 7.562 -9.263 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.665 6.799 -6.443 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.949 7.283 -7.533 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.352 9.287 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.523 9.384 -8.018 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.500 8.306 -6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.352 8.723 -5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.815 10.776 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.637 10.427 -6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.026 12.299 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.286 11.012 -4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.428 11.351 -5.752 1.00 0.00 H new ATOM 241 N CYS A 18 4.328 4.697 -8.347 1.00 0.00 N ATOM 242 CA CYS A 18 5.111 3.568 -8.835 1.00 0.00 C ATOM 243 C CYS A 18 4.225 2.572 -9.577 1.00 0.00 C ATOM 244 O CYS A 18 4.650 1.956 -10.554 1.00 0.00 O ATOM 245 CB CYS A 18 5.819 2.870 -7.672 1.00 0.00 C ATOM 246 SG CYS A 18 4.688 2.178 -6.422 1.00 0.00 S ATOM 0 H CYS A 18 4.131 4.672 -7.347 1.00 0.00 H new ATOM 0 HA CYS A 18 5.859 3.950 -9.530 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.441 2.067 -8.068 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.488 3.582 -7.188 1.00 0.00 H new ATOM 251 N GLU A 19 2.991 2.420 -9.106 1.00 0.00 N ATOM 252 CA GLU A 19 2.046 1.498 -9.725 1.00 0.00 C ATOM 253 C GLU A 19 2.427 0.050 -9.433 1.00 0.00 C ATOM 254 O GLU A 19 2.412 -0.800 -10.323 1.00 0.00 O ATOM 255 CB GLU A 19 1.991 1.728 -11.237 1.00 0.00 C ATOM 256 CG GLU A 19 1.929 3.195 -11.628 1.00 0.00 C ATOM 257 CD GLU A 19 0.508 3.717 -11.709 1.00 0.00 C ATOM 258 OE1 GLU A 19 -0.396 3.069 -11.142 1.00 0.00 O ATOM 259 OE2 GLU A 19 0.300 4.775 -12.339 1.00 0.00 O ATOM 0 H GLU A 19 2.623 2.923 -8.299 1.00 0.00 H new ATOM 0 HA GLU A 19 1.061 1.688 -9.300 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.869 1.275 -11.697 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.119 1.216 -11.642 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.488 3.785 -10.901 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.418 3.331 -12.593 1.00 0.00 H new ATOM 266 N LYS A 20 2.770 -0.224 -8.179 1.00 0.00 N ATOM 267 CA LYS A 20 3.155 -1.568 -7.766 1.00 0.00 C ATOM 268 C LYS A 20 2.011 -2.261 -7.033 1.00 0.00 C ATOM 269 O LYS A 20 1.408 -1.692 -6.123 1.00 0.00 O ATOM 270 CB LYS A 20 4.393 -1.513 -6.867 1.00 0.00 C ATOM 271 CG LYS A 20 5.702 -1.489 -7.636 1.00 0.00 C ATOM 272 CD LYS A 20 6.840 -2.078 -6.818 1.00 0.00 C ATOM 273 CE LYS A 20 8.034 -2.426 -7.694 1.00 0.00 C ATOM 274 NZ LYS A 20 8.932 -1.255 -7.897 1.00 0.00 N ATOM 0 H LYS A 20 2.789 0.468 -7.430 1.00 0.00 H new ATOM 0 HA LYS A 20 3.390 -2.143 -8.662 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.335 -0.625 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.388 -2.377 -6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.591 -2.051 -8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.944 -0.463 -7.912 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.145 -1.366 -6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.493 -2.973 -6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.596 -3.240 -7.236 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.683 -2.786 -8.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.733 -1.532 -8.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.403 -0.487 -8.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.288 -0.927 -6.977 1.00 0.00 H new ATOM 288 N THR A 21 1.718 -3.494 -7.434 1.00 0.00 N ATOM 289 CA THR A 21 0.647 -4.265 -6.814 1.00 0.00 C ATOM 290 C THR A 21 1.085 -4.831 -5.468 1.00 0.00 C ATOM 291 O THR A 21 2.226 -5.263 -5.307 1.00 0.00 O ATOM 292 CB THR A 21 0.191 -5.423 -7.722 1.00 0.00 C ATOM 293 OG1 THR A 21 1.320 -6.211 -8.115 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.520 -4.893 -8.958 1.00 0.00 C ATOM 0 H THR A 21 2.207 -3.980 -8.185 1.00 0.00 H new ATOM 0 HA THR A 21 -0.188 -3.581 -6.662 1.00 0.00 H new ATOM 0 HB THR A 21 -0.506 -6.044 -7.160 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.022 -6.946 -8.691 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.833 -5.729 -9.584 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.396 -4.318 -8.656 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.158 -4.252 -9.521 1.00 0.00 H new ATOM 302 N PHE A 22 0.170 -4.828 -4.505 1.00 0.00 N ATOM 303 CA PHE A 22 0.462 -5.341 -3.171 1.00 0.00 C ATOM 304 C PHE A 22 -0.516 -6.449 -2.789 1.00 0.00 C ATOM 305 O PHE A 22 -1.351 -6.859 -3.594 1.00 0.00 O ATOM 306 CB PHE A 22 0.399 -4.212 -2.141 1.00 0.00 C ATOM 307 CG PHE A 22 1.480 -3.183 -2.313 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.375 -2.205 -3.289 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.600 -3.193 -1.498 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.369 -1.258 -3.450 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.597 -2.249 -1.654 1.00 0.00 C ATOM 312 CZ PHE A 22 3.480 -1.279 -2.630 1.00 0.00 C ATOM 0 H PHE A 22 -0.780 -4.476 -4.623 1.00 0.00 H new ATOM 0 HA PHE A 22 1.470 -5.757 -3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.572 -3.722 -2.210 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.471 -4.639 -1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.507 -2.182 -3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.695 -3.948 -0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.277 -0.502 -4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.466 -2.270 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.256 -0.538 -2.752 1.00 0.00 H new ATOM 322 N SER A 23 -0.405 -6.928 -1.554 1.00 0.00 N ATOM 323 CA SER A 23 -1.275 -7.990 -1.065 1.00 0.00 C ATOM 324 C SER A 23 -2.418 -7.417 -0.233 1.00 0.00 C ATOM 325 O SER A 23 -3.592 -7.651 -0.525 1.00 0.00 O ATOM 326 CB SER A 23 -0.474 -8.991 -0.230 1.00 0.00 C ATOM 327 OG SER A 23 -1.260 -10.123 0.101 1.00 0.00 O ATOM 0 H SER A 23 0.279 -6.597 -0.874 1.00 0.00 H new ATOM 0 HA SER A 23 -1.699 -8.504 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.409 -9.307 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.122 -8.509 0.682 1.00 0.00 H new ATOM 0 HG SER A 23 -0.725 -10.748 0.633 1.00 0.00 H new ATOM 333 N CYS A 24 -2.067 -6.665 0.804 1.00 0.00 N ATOM 334 CA CYS A 24 -3.062 -6.057 1.680 1.00 0.00 C ATOM 335 C CYS A 24 -3.142 -4.551 1.451 1.00 0.00 C ATOM 336 O CYS A 24 -2.340 -3.983 0.710 1.00 0.00 O ATOM 337 CB CYS A 24 -2.727 -6.345 3.144 1.00 0.00 C ATOM 338 SG CYS A 24 -4.157 -6.306 4.250 1.00 0.00 S ATOM 0 H CYS A 24 -1.101 -6.462 1.059 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.032 -6.494 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.256 -7.325 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.995 -5.615 3.488 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.236 -6.093 3.557 1.00 0.00 H new ATOM 344 N SER A 25 -4.116 -3.911 2.090 1.00 0.00 N ATOM 345 CA SER A 25 -4.304 -2.472 1.952 1.00 0.00 C ATOM 346 C SER A 25 -3.444 -1.712 2.957 1.00 0.00 C ATOM 347 O SER A 25 -3.193 -0.517 2.801 1.00 0.00 O ATOM 348 CB SER A 25 -5.777 -2.108 2.145 1.00 0.00 C ATOM 349 OG SER A 25 -6.327 -2.783 3.264 1.00 0.00 O ATOM 0 H SER A 25 -4.787 -4.367 2.708 1.00 0.00 H new ATOM 0 HA SER A 25 -3.995 -2.185 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.874 -1.031 2.282 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.339 -2.367 1.248 1.00 0.00 H new ATOM 0 HG SER A 25 -7.269 -2.532 3.367 1.00 0.00 H new ATOM 355 N LYS A 26 -2.995 -2.415 3.992 1.00 0.00 N ATOM 356 CA LYS A 26 -2.163 -1.810 5.025 1.00 0.00 C ATOM 357 C LYS A 26 -0.720 -1.670 4.548 1.00 0.00 C ATOM 358 O LYS A 26 -0.055 -0.675 4.837 1.00 0.00 O ATOM 359 CB LYS A 26 -2.209 -2.650 6.303 1.00 0.00 C ATOM 360 CG LYS A 26 -1.568 -4.019 6.155 1.00 0.00 C ATOM 361 CD LYS A 26 -0.089 -3.983 6.501 1.00 0.00 C ATOM 362 CE LYS A 26 0.133 -4.013 8.005 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.237 -5.330 8.594 1.00 0.00 N ATOM 0 H LYS A 26 -3.194 -3.405 4.137 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.556 -0.816 5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.706 -2.107 7.103 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.248 -2.776 6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.077 -4.732 6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.695 -4.372 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.414 -4.834 6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.361 -3.082 6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.180 -3.799 8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.457 -3.226 8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.227 -5.439 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.269 -5.378 8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.072 -6.093 7.959 1.00 0.00 H new ATOM 377 N TYR A 27 -0.245 -2.671 3.816 1.00 0.00 N ATOM 378 CA TYR A 27 1.119 -2.659 3.299 1.00 0.00 C ATOM 379 C TYR A 27 1.297 -1.561 2.255 1.00 0.00 C ATOM 380 O TYR A 27 2.364 -0.955 2.150 1.00 0.00 O ATOM 381 CB TYR A 27 1.468 -4.018 2.691 1.00 0.00 C ATOM 382 CG TYR A 27 1.795 -5.077 3.720 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.842 -4.902 4.616 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.057 -6.251 3.796 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.144 -5.867 5.558 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.351 -7.221 4.735 1.00 0.00 C ATOM 387 CZ TYR A 27 2.396 -7.024 5.614 1.00 0.00 C ATOM 388 OH TYR A 27 2.693 -7.987 6.550 1.00 0.00 O ATOM 0 H TYR A 27 -0.783 -3.501 3.567 1.00 0.00 H new ATOM 0 HA TYR A 27 1.794 -2.456 4.131 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.630 -4.360 2.083 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.320 -3.899 2.021 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.430 -3.997 4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.239 -6.409 3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.962 -5.716 6.247 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.766 -8.128 4.781 1.00 0.00 H new ATOM 0 HH TYR A 27 2.071 -8.738 6.456 1.00 0.00 H new ATOM 398 N LEU A 28 0.244 -1.310 1.485 1.00 0.00 N ATOM 399 CA LEU A 28 0.281 -0.284 0.449 1.00 0.00 C ATOM 400 C LEU A 28 0.160 1.109 1.057 1.00 0.00 C ATOM 401 O LEU A 28 0.934 2.010 0.733 1.00 0.00 O ATOM 402 CB LEU A 28 -0.844 -0.512 -0.562 1.00 0.00 C ATOM 403 CG LEU A 28 -1.010 0.565 -1.635 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.227 0.635 -2.517 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.250 0.294 -2.475 1.00 0.00 C ATOM 0 H LEU A 28 -0.646 -1.803 1.559 1.00 0.00 H new ATOM 0 HA LEU A 28 1.241 -0.354 -0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.672 -1.467 -1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.783 -0.601 -0.016 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.133 1.528 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.091 1.407 -3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.097 0.876 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.382 -0.328 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.352 1.070 -3.233 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.156 -0.677 -2.960 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.131 0.295 -1.834 1.00 0.00 H new ATOM 417 N THR A 29 -0.817 1.280 1.942 1.00 0.00 N ATOM 418 CA THR A 29 -1.040 2.563 2.597 1.00 0.00 C ATOM 419 C THR A 29 0.274 3.174 3.070 1.00 0.00 C ATOM 420 O THR A 29 0.652 4.263 2.639 1.00 0.00 O ATOM 421 CB THR A 29 -1.990 2.421 3.802 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.251 1.897 3.372 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.199 3.764 4.486 1.00 0.00 C ATOM 0 H THR A 29 -1.467 0.545 2.222 1.00 0.00 H new ATOM 0 HA THR A 29 -1.498 3.220 1.858 1.00 0.00 H new ATOM 0 HB THR A 29 -1.537 1.734 4.516 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.267 0.927 3.513 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.873 3.640 5.334 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.241 4.146 4.837 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.633 4.469 3.778 1.00 0.00 H new ATOM 431 N GLN A 30 0.966 2.466 3.956 1.00 0.00 N ATOM 432 CA GLN A 30 2.239 2.941 4.487 1.00 0.00 C ATOM 433 C GLN A 30 3.247 3.164 3.365 1.00 0.00 C ATOM 434 O GLN A 30 3.912 4.199 3.310 1.00 0.00 O ATOM 435 CB GLN A 30 2.798 1.941 5.500 1.00 0.00 C ATOM 436 CG GLN A 30 4.192 2.290 5.994 1.00 0.00 C ATOM 437 CD GLN A 30 4.816 1.180 6.816 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.908 0.036 6.368 1.00 0.00 O ATOM 439 NE2 GLN A 30 5.249 1.511 8.027 1.00 0.00 N ATOM 0 H GLN A 30 0.667 1.562 4.322 1.00 0.00 H new ATOM 0 HA GLN A 30 2.063 3.893 4.987 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.123 1.885 6.354 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.820 0.950 5.046 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.832 2.507 5.139 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.143 3.198 6.595 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.153 2.471 8.358 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.678 0.805 8.626 1.00 0.00 H new ATOM 448 N HIS A 31 3.356 2.185 2.471 1.00 0.00 N ATOM 449 CA HIS A 31 4.284 2.275 1.349 1.00 0.00 C ATOM 450 C HIS A 31 4.125 3.604 0.617 1.00 0.00 C ATOM 451 O HIS A 31 5.088 4.352 0.454 1.00 0.00 O ATOM 452 CB HIS A 31 4.058 1.114 0.380 1.00 0.00 C ATOM 453 CG HIS A 31 4.499 1.410 -1.021 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.642 0.878 -1.579 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.941 2.187 -1.979 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.769 1.316 -2.819 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.750 2.111 -3.086 1.00 0.00 N ATOM 0 H HIS A 31 2.814 1.322 2.502 1.00 0.00 H new ATOM 0 HA HIS A 31 5.299 2.218 1.743 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.595 0.238 0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.998 0.858 0.373 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.289 0.245 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.030 2.760 -1.889 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.570 1.066 -3.499 1.00 0.00 H new ATOM 465 N GLU A 32 2.903 3.889 0.177 1.00 0.00 N ATOM 466 CA GLU A 32 2.619 5.127 -0.539 1.00 0.00 C ATOM 467 C GLU A 32 3.424 6.287 0.040 1.00 0.00 C ATOM 468 O GLU A 32 3.868 7.173 -0.690 1.00 0.00 O ATOM 469 CB GLU A 32 1.124 5.447 -0.477 1.00 0.00 C ATOM 470 CG GLU A 32 0.262 4.486 -1.277 1.00 0.00 C ATOM 471 CD GLU A 32 -1.203 4.879 -1.278 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.534 5.936 -1.853 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.018 4.127 -0.702 1.00 0.00 O ATOM 0 H GLU A 32 2.095 3.280 0.304 1.00 0.00 H new ATOM 0 HA GLU A 32 2.910 4.990 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.801 5.431 0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.962 6.460 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.625 4.447 -2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.365 3.482 -0.865 1.00 0.00 H new ATOM 480 N ARG A 33 3.606 6.274 1.356 1.00 0.00 N ATOM 481 CA ARG A 33 4.355 7.325 2.034 1.00 0.00 C ATOM 482 C ARG A 33 5.687 7.581 1.335 1.00 0.00 C ATOM 483 O ARG A 33 6.049 8.728 1.068 1.00 0.00 O ATOM 484 CB ARG A 33 4.599 6.946 3.496 1.00 0.00 C ATOM 485 CG ARG A 33 3.322 6.773 4.302 1.00 0.00 C ATOM 486 CD ARG A 33 3.621 6.428 5.752 1.00 0.00 C ATOM 487 NE ARG A 33 4.425 7.458 6.405 1.00 0.00 N ATOM 488 CZ ARG A 33 4.459 7.639 7.721 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.740 6.862 8.519 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.215 8.597 8.240 1.00 0.00 N ATOM 0 H ARG A 33 3.245 5.547 1.974 1.00 0.00 H new ATOM 0 HA ARG A 33 3.763 8.239 1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.169 6.018 3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.213 7.715 3.964 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.736 7.691 4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.714 5.985 3.857 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.684 6.301 6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.147 5.475 5.797 1.00 0.00 H new ATOM 0 HE ARG A 33 4.991 8.072 5.819 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.159 6.123 8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.768 7.003 9.529 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.771 9.195 7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.241 8.735 9.250 1.00 0.00 H new ATOM 504 N ILE A 34 6.412 6.507 1.041 1.00 0.00 N ATOM 505 CA ILE A 34 7.702 6.616 0.373 1.00 0.00 C ATOM 506 C ILE A 34 7.697 7.745 -0.652 1.00 0.00 C ATOM 507 O ILE A 34 8.725 8.374 -0.903 1.00 0.00 O ATOM 508 CB ILE A 34 8.084 5.300 -0.331 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.249 5.114 -1.600 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.896 4.121 0.611 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.651 3.905 -2.416 1.00 0.00 C ATOM 0 H ILE A 34 6.127 5.551 1.255 1.00 0.00 H new ATOM 0 HA ILE A 34 8.440 6.833 1.145 1.00 0.00 H new ATOM 0 HB ILE A 34 9.135 5.349 -0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.198 5.023 -1.324 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.340 6.007 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.170 3.199 0.099 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.530 4.251 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.853 4.067 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.017 3.836 -3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.692 4.003 -2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.533 3.004 -1.814 1.00 0.00 H new ATOM 523 N HIS A 35 6.532 7.998 -1.240 1.00 0.00 N ATOM 524 CA HIS A 35 6.392 9.053 -2.237 1.00 0.00 C ATOM 525 C HIS A 35 6.140 10.401 -1.568 1.00 0.00 C ATOM 526 O HIS A 35 6.993 11.289 -1.595 1.00 0.00 O ATOM 527 CB HIS A 35 5.250 8.727 -3.200 1.00 0.00 C ATOM 528 CG HIS A 35 5.343 7.356 -3.795 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.389 6.953 -4.598 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.512 6.291 -3.699 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.197 5.700 -4.972 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.066 5.275 -4.439 1.00 0.00 N ATOM 0 H HIS A 35 5.672 7.487 -1.043 1.00 0.00 H new ATOM 0 HA HIS A 35 7.324 9.114 -2.799 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.301 8.821 -2.671 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.242 9.463 -4.004 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.186 7.532 -4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.586 6.248 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.853 5.122 -5.606 1.00 0.00 H new ATOM 540 N THR A 36 4.962 10.548 -0.969 1.00 0.00 N ATOM 541 CA THR A 36 4.596 11.788 -0.296 1.00 0.00 C ATOM 542 C THR A 36 5.226 11.867 1.090 1.00 0.00 C ATOM 543 O THR A 36 4.572 12.255 2.058 1.00 0.00 O ATOM 544 CB THR A 36 3.068 11.925 -0.162 1.00 0.00 C ATOM 545 OG1 THR A 36 2.741 13.167 0.470 1.00 0.00 O ATOM 546 CG2 THR A 36 2.490 10.772 0.645 1.00 0.00 C ATOM 0 H THR A 36 4.245 9.823 -0.936 1.00 0.00 H new ATOM 0 HA THR A 36 4.973 12.605 -0.911 1.00 0.00 H new ATOM 0 HB THR A 36 2.634 11.901 -1.162 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.100 13.175 1.382 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.410 10.890 0.726 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.715 9.830 0.146 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.931 10.769 1.642 1.00 0.00 H new ATOM 554 N ARG A 37 6.499 11.498 1.179 1.00 0.00 N ATOM 555 CA ARG A 37 7.217 11.527 2.447 1.00 0.00 C ATOM 556 C ARG A 37 7.572 12.958 2.839 1.00 0.00 C ATOM 557 O ARG A 37 7.450 13.343 4.001 1.00 0.00 O ATOM 558 CB ARG A 37 8.489 10.681 2.358 1.00 0.00 C ATOM 559 CG ARG A 37 9.434 11.118 1.251 1.00 0.00 C ATOM 560 CD ARG A 37 10.552 10.109 1.042 1.00 0.00 C ATOM 561 NE ARG A 37 11.123 10.194 -0.299 1.00 0.00 N ATOM 562 CZ ARG A 37 12.018 11.108 -0.660 1.00 0.00 C ATOM 563 NH1 ARG A 37 12.441 12.008 0.216 1.00 0.00 N ATOM 564 NH2 ARG A 37 12.491 11.121 -1.900 1.00 0.00 N ATOM 0 H ARG A 37 7.055 11.175 0.387 1.00 0.00 H new ATOM 0 HA ARG A 37 6.564 11.110 3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.014 10.728 3.312 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.212 9.639 2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.876 11.242 0.323 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.861 12.090 1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.335 10.278 1.781 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.168 9.103 1.209 1.00 0.00 H new ATOM 0 HE ARG A 37 10.819 9.515 -0.997 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.080 12.000 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.128 12.708 -0.064 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.168 10.429 -2.576 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.178 11.823 -2.177 1.00 0.00 H new ATOM 578 N GLY A 38 8.013 13.742 1.859 1.00 0.00 N ATOM 579 CA GLY A 38 8.379 15.122 2.121 1.00 0.00 C ATOM 580 C GLY A 38 7.171 16.017 2.307 1.00 0.00 C ATOM 581 O GLY A 38 6.097 15.553 2.691 1.00 0.00 O ATOM 0 H GLY A 38 8.123 13.446 0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.001 15.166 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.982 15.498 1.294 1.00 0.00 H new ATOM 585 N VAL A 39 7.345 17.307 2.035 1.00 0.00 N ATOM 586 CA VAL A 39 6.259 18.271 2.174 1.00 0.00 C ATOM 587 C VAL A 39 5.656 18.619 0.818 1.00 0.00 C ATOM 588 O VAL A 39 6.201 18.263 -0.227 1.00 0.00 O ATOM 589 CB VAL A 39 6.742 19.564 2.857 1.00 0.00 C ATOM 590 CG1 VAL A 39 7.228 19.274 4.268 1.00 0.00 C ATOM 591 CG2 VAL A 39 7.836 20.225 2.032 1.00 0.00 C ATOM 0 H VAL A 39 8.227 17.708 1.717 1.00 0.00 H new ATOM 0 HA VAL A 39 5.497 17.803 2.797 1.00 0.00 H new ATOM 0 HB VAL A 39 5.901 20.255 2.924 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.565 20.200 4.734 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.413 18.849 4.853 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.055 18.565 4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.166 21.137 2.529 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.679 19.542 1.931 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.448 20.471 1.043 1.00 0.00 H new ATOM 601 N LYS A 40 4.526 19.318 0.841 1.00 0.00 N ATOM 602 CA LYS A 40 3.848 19.717 -0.386 1.00 0.00 C ATOM 603 C LYS A 40 4.855 20.022 -1.490 1.00 0.00 C ATOM 604 O LYS A 40 5.943 20.533 -1.227 1.00 0.00 O ATOM 605 CB LYS A 40 2.968 20.944 -0.131 1.00 0.00 C ATOM 606 CG LYS A 40 2.215 21.419 -1.361 1.00 0.00 C ATOM 607 CD LYS A 40 0.862 20.738 -1.485 1.00 0.00 C ATOM 608 CE LYS A 40 0.188 21.074 -2.806 1.00 0.00 C ATOM 609 NZ LYS A 40 -0.142 22.523 -2.908 1.00 0.00 N ATOM 0 H LYS A 40 4.060 19.620 1.697 1.00 0.00 H new ATOM 0 HA LYS A 40 3.220 18.887 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.251 20.709 0.655 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.592 21.757 0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.076 22.499 -1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.808 21.216 -2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.988 19.658 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.221 21.047 -0.659 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.843 20.792 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.724 20.486 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.675 22.697 -3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.718 22.806 -2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.737 23.079 -2.921 1.00 0.00 H new ATOM 623 N SER A 41 4.484 19.706 -2.727 1.00 0.00 N ATOM 624 CA SER A 41 5.356 19.944 -3.871 1.00 0.00 C ATOM 625 C SER A 41 5.442 21.434 -4.188 1.00 0.00 C ATOM 626 O SER A 41 4.708 21.943 -5.035 1.00 0.00 O ATOM 627 CB SER A 41 4.848 19.179 -5.094 1.00 0.00 C ATOM 628 OG SER A 41 5.172 17.802 -5.005 1.00 0.00 O ATOM 0 H SER A 41 3.585 19.285 -2.962 1.00 0.00 H new ATOM 0 HA SER A 41 6.354 19.586 -3.617 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.768 19.297 -5.178 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.286 19.601 -5.999 1.00 0.00 H new ATOM 0 HG SER A 41 4.835 17.335 -5.798 1.00 0.00 H new ATOM 634 N GLY A 42 6.344 22.128 -3.501 1.00 0.00 N ATOM 635 CA GLY A 42 6.510 23.553 -3.723 1.00 0.00 C ATOM 636 C GLY A 42 7.626 24.144 -2.885 1.00 0.00 C ATOM 637 O GLY A 42 7.397 24.973 -2.003 1.00 0.00 O ATOM 0 H GLY A 42 6.963 21.729 -2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.718 23.731 -4.778 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.576 24.065 -3.492 1.00 0.00 H new ATOM 641 N PRO A 43 8.867 23.714 -3.156 1.00 0.00 N ATOM 642 CA PRO A 43 10.047 24.193 -2.431 1.00 0.00 C ATOM 643 C PRO A 43 10.375 25.647 -2.752 1.00 0.00 C ATOM 644 O PRO A 43 10.854 25.959 -3.842 1.00 0.00 O ATOM 645 CB PRO A 43 11.165 23.270 -2.924 1.00 0.00 C ATOM 646 CG PRO A 43 10.713 22.813 -4.268 1.00 0.00 C ATOM 647 CD PRO A 43 9.213 22.728 -4.194 1.00 0.00 C ATOM 0 HA PRO A 43 9.900 24.168 -1.351 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.117 23.798 -2.985 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.310 22.428 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.026 23.512 -5.044 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.147 21.845 -4.517 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.749 22.971 -5.150 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.880 21.726 -3.924 1.00 0.00 H new ATOM 655 N SER A 44 10.115 26.532 -1.796 1.00 0.00 N ATOM 656 CA SER A 44 10.380 27.955 -1.979 1.00 0.00 C ATOM 657 C SER A 44 9.684 28.480 -3.231 1.00 0.00 C ATOM 658 O SER A 44 10.296 29.157 -4.057 1.00 0.00 O ATOM 659 CB SER A 44 11.886 28.206 -2.075 1.00 0.00 C ATOM 660 OG SER A 44 12.178 29.591 -1.992 1.00 0.00 O ATOM 0 H SER A 44 9.721 26.290 -0.887 1.00 0.00 H new ATOM 0 HA SER A 44 9.985 28.488 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.398 27.674 -1.273 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.265 27.807 -3.016 1.00 0.00 H new ATOM 0 HG SER A 44 11.686 30.071 -2.690 1.00 0.00 H new ATOM 666 N SER A 45 8.400 28.163 -3.363 1.00 0.00 N ATOM 667 CA SER A 45 7.620 28.600 -4.516 1.00 0.00 C ATOM 668 C SER A 45 8.483 28.635 -5.774 1.00 0.00 C ATOM 669 O SER A 45 8.428 29.586 -6.551 1.00 0.00 O ATOM 670 CB SER A 45 7.019 29.982 -4.257 1.00 0.00 C ATOM 671 OG SER A 45 8.030 30.972 -4.180 1.00 0.00 O ATOM 0 H SER A 45 7.878 27.606 -2.687 1.00 0.00 H new ATOM 0 HA SER A 45 6.813 27.884 -4.670 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.320 30.233 -5.055 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.450 29.966 -3.328 1.00 0.00 H new ATOM 0 HG SER A 45 7.620 31.847 -4.015 1.00 0.00 H new ATOM 677 N GLY A 46 9.280 27.588 -5.966 1.00 0.00 N ATOM 678 CA GLY A 46 10.144 27.518 -7.130 1.00 0.00 C ATOM 679 C GLY A 46 10.029 26.193 -7.858 1.00 0.00 C ATOM 680 O GLY A 46 10.404 25.166 -7.294 1.00 0.00 O ATOM 0 H GLY A 46 9.343 26.788 -5.337 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.893 28.328 -7.814 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.178 27.671 -6.821 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.150 3.402 -4.630 1.00 0.00 ZN