USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 TYR OH : rot 180:sc= 0.0079 USER MOD Set 1.2: A 19 SER OG : rot 121:sc= 1.72 USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 22 LYS NZ :NH3+ -148:sc= 0.303 (180deg=-0.131) USER MOD Set 3.1: A 6 SER OG : rot -54:sc= 0.424 USER MOD Set 3.2: A 8 HIS : no HD1:sc= 0 X(o=0.42,f=0.33) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.00568 (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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 16 HIS : no HD1:sc= -1.67 K(o=-1.7,f=-2.4) USER MOD Single : A 18 SER OG : rot 58:sc= -0.755 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -3.36 X(o=-3.4,f=-3.7!) USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot -56:sc= 0.0448 USER MOD Single : A 35 ASN : amide:sc= -3.44! C(o=-3.4!,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.008 -23.033 -3.526 1.00 0.00 N ATOM 2 CA GLY A 1 -20.748 -22.393 -3.197 1.00 0.00 C ATOM 3 C GLY A 1 -20.929 -20.965 -2.723 1.00 0.00 C ATOM 4 O GLY A 1 -21.856 -20.667 -1.970 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.020 -23.997 -3.135 1.00 0.00 H new ATOM 0 H2 GLY A 1 -22.793 -22.484 -3.120 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.115 -23.077 -4.559 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.243 -22.969 -2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.100 -22.402 -4.073 1.00 0.00 H new ATOM 8 N SER A 2 -20.041 -20.080 -3.163 1.00 0.00 N ATOM 9 CA SER A 2 -20.104 -18.676 -2.774 1.00 0.00 C ATOM 10 C SER A 2 -21.068 -17.906 -3.671 1.00 0.00 C ATOM 11 O SER A 2 -21.304 -18.287 -4.818 1.00 0.00 O ATOM 12 CB SER A 2 -18.712 -18.043 -2.840 1.00 0.00 C ATOM 13 OG SER A 2 -17.835 -18.642 -1.901 1.00 0.00 O ATOM 0 H SER A 2 -19.269 -20.310 -3.789 1.00 0.00 H new ATOM 0 HA SER A 2 -20.470 -18.625 -1.749 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.305 -18.155 -3.845 1.00 0.00 H new ATOM 0 HB3 SER A 2 -18.786 -16.973 -2.643 1.00 0.00 H new ATOM 0 HG SER A 2 -16.952 -18.222 -1.964 1.00 0.00 H new ATOM 19 N SER A 3 -21.622 -16.821 -3.141 1.00 0.00 N ATOM 20 CA SER A 3 -22.564 -15.999 -3.891 1.00 0.00 C ATOM 21 C SER A 3 -22.084 -14.552 -3.964 1.00 0.00 C ATOM 22 O SER A 3 -22.301 -13.767 -3.042 1.00 0.00 O ATOM 23 CB SER A 3 -23.950 -16.056 -3.247 1.00 0.00 C ATOM 24 OG SER A 3 -24.921 -15.431 -4.069 1.00 0.00 O ATOM 0 H SER A 3 -21.435 -16.490 -2.194 1.00 0.00 H new ATOM 0 HA SER A 3 -22.626 -16.395 -4.905 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.231 -17.095 -3.073 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.923 -15.566 -2.274 1.00 0.00 H new ATOM 0 HG SER A 3 -25.798 -15.482 -3.636 1.00 0.00 H new ATOM 30 N GLY A 4 -21.429 -14.207 -5.069 1.00 0.00 N ATOM 31 CA GLY A 4 -20.928 -12.857 -5.243 1.00 0.00 C ATOM 32 C GLY A 4 -20.326 -12.293 -3.971 1.00 0.00 C ATOM 33 O GLY A 4 -20.976 -11.535 -3.252 1.00 0.00 O ATOM 0 H GLY A 4 -21.237 -14.839 -5.846 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.175 -12.851 -6.031 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.741 -12.211 -5.574 1.00 0.00 H new ATOM 37 N SER A 5 -19.081 -12.666 -3.692 1.00 0.00 N ATOM 38 CA SER A 5 -18.393 -12.197 -2.495 1.00 0.00 C ATOM 39 C SER A 5 -17.148 -11.396 -2.862 1.00 0.00 C ATOM 40 O SER A 5 -16.677 -11.446 -3.999 1.00 0.00 O ATOM 41 CB SER A 5 -18.007 -13.381 -1.606 1.00 0.00 C ATOM 42 OG SER A 5 -17.301 -14.363 -2.343 1.00 0.00 O ATOM 0 H SER A 5 -18.528 -13.291 -4.278 1.00 0.00 H new ATOM 0 HA SER A 5 -19.074 -11.546 -1.947 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.392 -13.032 -0.777 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.905 -13.822 -1.173 1.00 0.00 H new ATOM 0 HG SER A 5 -17.064 -15.108 -1.752 1.00 0.00 H new ATOM 48 N SER A 6 -16.619 -10.657 -1.892 1.00 0.00 N ATOM 49 CA SER A 6 -15.431 -9.841 -2.113 1.00 0.00 C ATOM 50 C SER A 6 -14.172 -10.703 -2.111 1.00 0.00 C ATOM 51 O SER A 6 -13.217 -10.425 -1.386 1.00 0.00 O ATOM 52 CB SER A 6 -15.323 -8.758 -1.039 1.00 0.00 C ATOM 53 OG SER A 6 -14.222 -7.900 -1.288 1.00 0.00 O ATOM 0 H SER A 6 -16.995 -10.607 -0.945 1.00 0.00 H new ATOM 0 HA SER A 6 -15.523 -9.366 -3.090 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.244 -8.175 -1.012 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.212 -9.223 -0.059 1.00 0.00 H new ATOM 0 HG SER A 6 -13.405 -8.434 -1.376 1.00 0.00 H new ATOM 59 N GLY A 7 -14.179 -11.752 -2.928 1.00 0.00 N ATOM 60 CA GLY A 7 -13.033 -12.640 -3.005 1.00 0.00 C ATOM 61 C GLY A 7 -11.883 -12.035 -3.785 1.00 0.00 C ATOM 62 O GLY A 7 -11.444 -12.593 -4.792 1.00 0.00 O ATOM 0 H GLY A 7 -14.957 -12.003 -3.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.697 -12.882 -1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.334 -13.577 -3.475 1.00 0.00 H new ATOM 66 N HIS A 8 -11.392 -10.890 -3.321 1.00 0.00 N ATOM 67 CA HIS A 8 -10.286 -10.208 -3.983 1.00 0.00 C ATOM 68 C HIS A 8 -9.619 -9.211 -3.039 1.00 0.00 C ATOM 69 O HIS A 8 -10.237 -8.734 -2.086 1.00 0.00 O ATOM 70 CB HIS A 8 -10.781 -9.488 -5.237 1.00 0.00 C ATOM 71 CG HIS A 8 -11.851 -8.476 -4.965 1.00 0.00 C ATOM 72 ND1 HIS A 8 -11.595 -7.129 -4.822 1.00 0.00 N ATOM 73 CD2 HIS A 8 -13.188 -8.622 -4.810 1.00 0.00 C ATOM 74 CE1 HIS A 8 -12.728 -6.490 -4.590 1.00 0.00 C ATOM 75 NE2 HIS A 8 -13.710 -7.373 -4.578 1.00 0.00 N ATOM 0 H HIS A 8 -11.743 -10.415 -2.489 1.00 0.00 H new ATOM 0 HA HIS A 8 -9.549 -10.958 -4.271 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -9.938 -8.992 -5.718 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -11.162 -10.226 -5.943 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.741 -9.548 -4.860 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -12.833 -5.426 -4.436 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -14.696 -7.162 -4.422 1.00 0.00 H new ATOM 83 N LEU A 9 -8.356 -8.902 -3.310 1.00 0.00 N ATOM 84 CA LEU A 9 -7.605 -7.962 -2.484 1.00 0.00 C ATOM 85 C LEU A 9 -6.501 -7.289 -3.293 1.00 0.00 C ATOM 86 O LEU A 9 -6.288 -7.612 -4.462 1.00 0.00 O ATOM 87 CB LEU A 9 -7.003 -8.682 -1.277 1.00 0.00 C ATOM 88 CG LEU A 9 -7.979 -9.051 -0.159 1.00 0.00 C ATOM 89 CD1 LEU A 9 -7.328 -10.012 0.823 1.00 0.00 C ATOM 90 CD2 LEU A 9 -8.465 -7.800 0.558 1.00 0.00 C ATOM 0 H LEU A 9 -7.830 -9.288 -4.094 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.293 -7.193 -2.134 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -6.521 -9.595 -1.627 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.221 -8.050 -0.855 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.841 -9.549 -0.604 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.038 -10.263 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.030 -10.921 0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.448 -9.542 1.263 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.159 -8.081 1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.614 -7.275 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.971 -7.147 -0.153 1.00 0.00 H new ATOM 102 N TYR A 10 -5.799 -6.355 -2.662 1.00 0.00 N ATOM 103 CA TYR A 10 -4.715 -5.636 -3.323 1.00 0.00 C ATOM 104 C TYR A 10 -3.435 -5.700 -2.496 1.00 0.00 C ATOM 105 O TYR A 10 -3.438 -5.396 -1.303 1.00 0.00 O ATOM 106 CB TYR A 10 -5.112 -4.178 -3.559 1.00 0.00 C ATOM 107 CG TYR A 10 -6.153 -4.000 -4.640 1.00 0.00 C ATOM 108 CD1 TYR A 10 -7.400 -4.606 -4.538 1.00 0.00 C ATOM 109 CD2 TYR A 10 -5.891 -3.228 -5.765 1.00 0.00 C ATOM 110 CE1 TYR A 10 -8.354 -4.447 -5.523 1.00 0.00 C ATOM 111 CE2 TYR A 10 -6.840 -3.063 -6.755 1.00 0.00 C ATOM 112 CZ TYR A 10 -8.070 -3.675 -6.630 1.00 0.00 C ATOM 113 OH TYR A 10 -9.018 -3.514 -7.615 1.00 0.00 O ATOM 0 H TYR A 10 -5.960 -6.077 -1.694 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.528 -6.115 -4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.493 -3.759 -2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.223 -3.607 -3.826 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.626 -5.212 -3.673 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.929 -2.749 -5.867 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.318 -4.925 -5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.620 -2.458 -7.622 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.659 -2.941 -8.324 1.00 0.00 H new ATOM 123 N TYR A 11 -2.343 -6.096 -3.139 1.00 0.00 N ATOM 124 CA TYR A 11 -1.055 -6.202 -2.464 1.00 0.00 C ATOM 125 C TYR A 11 -0.221 -4.943 -2.680 1.00 0.00 C ATOM 126 O TYR A 11 -0.072 -4.468 -3.807 1.00 0.00 O ATOM 127 CB TYR A 11 -0.290 -7.427 -2.968 1.00 0.00 C ATOM 128 CG TYR A 11 -0.885 -8.741 -2.515 1.00 0.00 C ATOM 129 CD1 TYR A 11 -1.989 -9.284 -3.160 1.00 0.00 C ATOM 130 CD2 TYR A 11 -0.343 -9.438 -1.443 1.00 0.00 C ATOM 131 CE1 TYR A 11 -2.537 -10.484 -2.749 1.00 0.00 C ATOM 132 CE2 TYR A 11 -0.883 -10.640 -1.026 1.00 0.00 C ATOM 133 CZ TYR A 11 -1.980 -11.159 -1.682 1.00 0.00 C ATOM 134 OH TYR A 11 -2.521 -12.354 -1.270 1.00 0.00 O ATOM 0 H TYR A 11 -2.324 -6.349 -4.127 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.242 -6.313 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.264 -7.406 -4.057 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.742 -7.367 -2.623 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.426 -8.759 -3.997 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.515 -9.034 -0.926 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.397 -10.892 -3.260 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.449 -11.170 -0.191 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.010 -12.699 -0.508 1.00 0.00 H new ATOM 144 N CYS A 12 0.322 -4.406 -1.593 1.00 0.00 N ATOM 145 CA CYS A 12 1.142 -3.202 -1.661 1.00 0.00 C ATOM 146 C CYS A 12 2.219 -3.338 -2.733 1.00 0.00 C ATOM 147 O CYS A 12 2.783 -4.415 -2.929 1.00 0.00 O ATOM 148 CB CYS A 12 1.791 -2.924 -0.304 1.00 0.00 C ATOM 149 SG CYS A 12 3.037 -1.596 -0.333 1.00 0.00 S ATOM 0 H CYS A 12 0.209 -4.786 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 12 0.494 -2.366 -1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.012 -2.661 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.260 -3.840 0.057 1.00 0.00 H new ATOM 154 N SER A 13 2.500 -2.238 -3.425 1.00 0.00 N ATOM 155 CA SER A 13 3.507 -2.234 -4.480 1.00 0.00 C ATOM 156 C SER A 13 4.895 -2.500 -3.906 1.00 0.00 C ATOM 157 O SER A 13 5.624 -3.364 -4.393 1.00 0.00 O ATOM 158 CB SER A 13 3.496 -0.895 -5.219 1.00 0.00 C ATOM 159 OG SER A 13 2.345 -0.773 -6.038 1.00 0.00 O ATOM 0 H SER A 13 2.044 -1.338 -3.274 1.00 0.00 H new ATOM 0 HA SER A 13 3.265 -3.031 -5.183 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.521 -0.078 -4.498 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.393 -0.807 -5.832 1.00 0.00 H new ATOM 0 HG SER A 13 2.361 0.092 -6.498 1.00 0.00 H new ATOM 165 N GLN A 14 5.254 -1.751 -2.868 1.00 0.00 N ATOM 166 CA GLN A 14 6.555 -1.904 -2.229 1.00 0.00 C ATOM 167 C GLN A 14 6.689 -3.285 -1.594 1.00 0.00 C ATOM 168 O GLN A 14 7.514 -4.096 -2.016 1.00 0.00 O ATOM 169 CB GLN A 14 6.757 -0.820 -1.169 1.00 0.00 C ATOM 170 CG GLN A 14 6.683 0.593 -1.723 1.00 0.00 C ATOM 171 CD GLN A 14 7.901 0.961 -2.549 1.00 0.00 C ATOM 172 OE1 GLN A 14 8.898 0.238 -2.561 1.00 0.00 O ATOM 173 NE2 GLN A 14 7.825 2.089 -3.245 1.00 0.00 N ATOM 0 H GLN A 14 4.662 -1.032 -2.452 1.00 0.00 H new ATOM 0 HA GLN A 14 7.323 -1.800 -2.995 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.001 -0.937 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.727 -0.965 -0.693 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.788 0.692 -2.338 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.582 1.298 -0.898 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.979 2.657 -3.205 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.613 2.388 -3.820 1.00 0.00 H new ATOM 182 N CYS A 15 5.875 -3.544 -0.577 1.00 0.00 N ATOM 183 CA CYS A 15 5.903 -4.826 0.118 1.00 0.00 C ATOM 184 C CYS A 15 4.709 -5.687 -0.282 1.00 0.00 C ATOM 185 O CYS A 15 3.740 -5.195 -0.862 1.00 0.00 O ATOM 186 CB CYS A 15 5.904 -4.609 1.633 1.00 0.00 C ATOM 187 SG CYS A 15 4.421 -3.760 2.263 1.00 0.00 S ATOM 0 H CYS A 15 5.187 -2.883 -0.215 1.00 0.00 H new ATOM 0 HA CYS A 15 6.817 -5.346 -0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.994 -5.576 2.128 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.785 -4.028 1.906 1.00 0.00 H new ATOM 192 N HIS A 16 4.785 -6.977 0.032 1.00 0.00 N ATOM 193 CA HIS A 16 3.711 -7.908 -0.294 1.00 0.00 C ATOM 194 C HIS A 16 2.658 -7.931 0.810 1.00 0.00 C ATOM 195 O HIS A 16 2.276 -8.996 1.295 1.00 0.00 O ATOM 196 CB HIS A 16 4.273 -9.314 -0.508 1.00 0.00 C ATOM 197 CG HIS A 16 3.325 -10.237 -1.209 1.00 0.00 C ATOM 198 ND1 HIS A 16 3.021 -11.499 -0.743 1.00 0.00 N ATOM 199 CD2 HIS A 16 2.610 -10.076 -2.347 1.00 0.00 C ATOM 200 CE1 HIS A 16 2.162 -12.075 -1.565 1.00 0.00 C ATOM 201 NE2 HIS A 16 1.895 -11.232 -2.547 1.00 0.00 N ATOM 0 H HIS A 16 5.579 -7.401 0.512 1.00 0.00 H new ATOM 0 HA HIS A 16 3.238 -7.570 -1.216 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.194 -9.244 -1.087 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.536 -9.742 0.459 1.00 0.00 H new ATOM 0 HD2 HIS A 16 2.603 -9.201 -2.980 1.00 0.00 H new ATOM 0 HE1 HIS A 16 1.748 -13.066 -1.453 1.00 0.00 H new ATOM 0 HE2 HIS A 16 1.261 -11.410 -3.326 1.00 0.00 H new ATOM 209 N TYR A 17 2.194 -6.750 1.203 1.00 0.00 N ATOM 210 CA TYR A 17 1.189 -6.634 2.252 1.00 0.00 C ATOM 211 C TYR A 17 -0.186 -6.340 1.659 1.00 0.00 C ATOM 212 O TYR A 17 -0.396 -5.299 1.036 1.00 0.00 O ATOM 213 CB TYR A 17 1.576 -5.533 3.241 1.00 0.00 C ATOM 214 CG TYR A 17 0.407 -4.986 4.028 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.165 -5.721 5.059 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.127 -3.736 3.740 1.00 0.00 C ATOM 217 CE1 TYR A 17 -1.234 -5.226 5.781 1.00 0.00 C ATOM 218 CE2 TYR A 17 -1.195 -3.233 4.457 1.00 0.00 C ATOM 219 CZ TYR A 17 -1.745 -3.982 5.477 1.00 0.00 C ATOM 220 OH TYR A 17 -2.810 -3.485 6.192 1.00 0.00 O ATOM 0 H TYR A 17 2.498 -5.859 0.810 1.00 0.00 H new ATOM 0 HA TYR A 17 1.141 -7.586 2.780 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.319 -5.925 3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.049 -4.717 2.696 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.233 -6.696 5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.300 -3.148 2.942 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.667 -5.810 6.579 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.597 -2.259 4.221 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.047 -2.597 5.852 1.00 0.00 H new ATOM 230 N SER A 18 -1.119 -7.265 1.859 1.00 0.00 N ATOM 231 CA SER A 18 -2.474 -7.108 1.342 1.00 0.00 C ATOM 232 C SER A 18 -3.502 -7.246 2.461 1.00 0.00 C ATOM 233 O SER A 18 -3.467 -8.201 3.237 1.00 0.00 O ATOM 234 CB SER A 18 -2.749 -8.145 0.251 1.00 0.00 C ATOM 235 OG SER A 18 -4.090 -8.064 -0.202 1.00 0.00 O ATOM 0 H SER A 18 -0.962 -8.131 2.375 1.00 0.00 H new ATOM 0 HA SER A 18 -2.560 -6.109 0.914 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.069 -7.987 -0.586 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.552 -9.145 0.637 1.00 0.00 H new ATOM 0 HG SER A 18 -4.270 -7.158 -0.531 1.00 0.00 H new ATOM 241 N SER A 19 -4.416 -6.284 2.538 1.00 0.00 N ATOM 242 CA SER A 19 -5.452 -6.295 3.564 1.00 0.00 C ATOM 243 C SER A 19 -6.773 -5.772 3.007 1.00 0.00 C ATOM 244 O SER A 19 -6.848 -5.343 1.855 1.00 0.00 O ATOM 245 CB SER A 19 -5.021 -5.448 4.763 1.00 0.00 C ATOM 246 OG SER A 19 -4.139 -6.168 5.605 1.00 0.00 O ATOM 0 H SER A 19 -4.460 -5.487 1.902 1.00 0.00 H new ATOM 0 HA SER A 19 -5.596 -7.325 3.889 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.533 -4.538 4.413 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.900 -5.141 5.330 1.00 0.00 H new ATOM 0 HG SER A 19 -3.286 -5.689 5.671 1.00 0.00 H new ATOM 252 N ILE A 20 -7.814 -5.813 3.833 1.00 0.00 N ATOM 253 CA ILE A 20 -9.132 -5.343 3.424 1.00 0.00 C ATOM 254 C ILE A 20 -9.147 -3.828 3.254 1.00 0.00 C ATOM 255 O ILE A 20 -8.319 -3.119 3.827 1.00 0.00 O ATOM 256 CB ILE A 20 -10.213 -5.745 4.444 1.00 0.00 C ATOM 257 CG1 ILE A 20 -9.910 -5.130 5.811 1.00 0.00 C ATOM 258 CG2 ILE A 20 -10.307 -7.260 4.548 1.00 0.00 C ATOM 259 CD1 ILE A 20 -11.063 -5.222 6.785 1.00 0.00 C ATOM 0 H ILE A 20 -7.770 -6.167 4.789 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.353 -5.815 2.467 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.175 -5.364 4.100 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.042 -5.630 6.241 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.641 -4.082 5.677 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.076 -7.528 5.273 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.566 -7.676 3.574 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.347 -7.663 4.871 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.776 -4.766 7.733 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.927 -4.698 6.377 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.318 -6.269 6.949 1.00 0.00 H new ATOM 271 N THR A 21 -10.096 -3.337 2.463 1.00 0.00 N ATOM 272 CA THR A 21 -10.220 -1.905 2.217 1.00 0.00 C ATOM 273 C THR A 21 -9.041 -1.383 1.404 1.00 0.00 C ATOM 274 O THR A 21 -8.386 -0.415 1.792 1.00 0.00 O ATOM 275 CB THR A 21 -10.311 -1.115 3.536 1.00 0.00 C ATOM 276 OG1 THR A 21 -11.278 -1.717 4.403 1.00 0.00 O ATOM 277 CG2 THR A 21 -10.691 0.335 3.273 1.00 0.00 C ATOM 0 H THR A 21 -10.790 -3.909 1.982 1.00 0.00 H new ATOM 0 HA THR A 21 -11.140 -1.759 1.651 1.00 0.00 H new ATOM 0 HB THR A 21 -9.332 -1.137 4.015 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.328 -1.209 5.240 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.749 0.873 4.219 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.937 0.799 2.637 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.659 0.373 2.774 1.00 0.00 H new ATOM 285 N LYS A 22 -8.776 -2.028 0.273 1.00 0.00 N ATOM 286 CA LYS A 22 -7.676 -1.627 -0.597 1.00 0.00 C ATOM 287 C LYS A 22 -7.677 -0.117 -0.814 1.00 0.00 C ATOM 288 O LYS A 22 -6.624 0.495 -0.984 1.00 0.00 O ATOM 289 CB LYS A 22 -7.777 -2.347 -1.944 1.00 0.00 C ATOM 290 CG LYS A 22 -9.004 -1.960 -2.750 1.00 0.00 C ATOM 291 CD LYS A 22 -8.725 -0.771 -3.655 1.00 0.00 C ATOM 292 CE LYS A 22 -9.961 -0.368 -4.443 1.00 0.00 C ATOM 293 NZ LYS A 22 -10.421 -1.457 -5.349 1.00 0.00 N ATOM 0 H LYS A 22 -9.308 -2.831 -0.063 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.741 -1.906 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.884 -2.130 -2.530 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.791 -3.423 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.327 -2.809 -3.352 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.824 -1.719 -2.073 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.384 0.072 -3.055 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.918 -1.019 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.763 -0.107 -3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.743 0.524 -5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.851 -1.042 -6.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.609 -2.046 -5.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.124 -2.044 -4.857 1.00 0.00 H new ATOM 307 N ASN A 23 -8.866 0.477 -0.805 1.00 0.00 N ATOM 308 CA ASN A 23 -9.003 1.916 -1.000 1.00 0.00 C ATOM 309 C ASN A 23 -8.174 2.685 0.024 1.00 0.00 C ATOM 310 O ASN A 23 -7.481 3.644 -0.317 1.00 0.00 O ATOM 311 CB ASN A 23 -10.473 2.328 -0.898 1.00 0.00 C ATOM 312 CG ASN A 23 -11.136 1.796 0.358 1.00 0.00 C ATOM 313 OD1 ASN A 23 -11.179 2.473 1.385 1.00 0.00 O ATOM 314 ND2 ASN A 23 -11.656 0.577 0.281 1.00 0.00 N ATOM 0 H ASN A 23 -9.748 -0.016 -0.665 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.633 2.160 -1.996 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.545 3.416 -0.911 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.012 1.963 -1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.114 0.166 1.094 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.597 0.052 -0.591 1.00 0.00 H new ATOM 321 N CYS A 24 -8.251 2.257 1.280 1.00 0.00 N ATOM 322 CA CYS A 24 -7.509 2.906 2.355 1.00 0.00 C ATOM 323 C CYS A 24 -6.050 2.460 2.354 1.00 0.00 C ATOM 324 O CYS A 24 -5.152 3.239 2.676 1.00 0.00 O ATOM 325 CB CYS A 24 -8.150 2.591 3.707 1.00 0.00 C ATOM 326 SG CYS A 24 -7.442 3.513 5.092 1.00 0.00 S ATOM 0 H CYS A 24 -8.819 1.464 1.578 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.541 3.983 2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.217 2.805 3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.049 1.524 3.905 1.00 0.00 H new ATOM 0 HG CYS A 24 -8.051 3.180 6.191 1.00 0.00 H new ATOM 332 N LEU A 25 -5.822 1.202 1.993 1.00 0.00 N ATOM 333 CA LEU A 25 -4.472 0.651 1.951 1.00 0.00 C ATOM 334 C LEU A 25 -3.488 1.663 1.371 1.00 0.00 C ATOM 335 O LEU A 25 -2.399 1.866 1.910 1.00 0.00 O ATOM 336 CB LEU A 25 -4.449 -0.633 1.121 1.00 0.00 C ATOM 337 CG LEU A 25 -3.074 -1.093 0.633 1.00 0.00 C ATOM 338 CD1 LEU A 25 -2.350 -1.864 1.726 1.00 0.00 C ATOM 339 CD2 LEU A 25 -3.211 -1.944 -0.621 1.00 0.00 C ATOM 0 H LEU A 25 -6.554 0.544 1.725 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.169 0.421 2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.888 -1.434 1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.092 -0.492 0.252 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.483 -0.211 0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.374 -2.183 1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.219 -1.223 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.937 -2.739 2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.223 -2.263 -0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.820 -2.821 -0.401 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.688 -1.359 -1.407 1.00 0.00 H new ATOM 351 N LYS A 26 -3.880 2.297 0.271 1.00 0.00 N ATOM 352 CA LYS A 26 -3.035 3.291 -0.381 1.00 0.00 C ATOM 353 C LYS A 26 -2.254 4.101 0.649 1.00 0.00 C ATOM 354 O LYS A 26 -1.076 4.400 0.453 1.00 0.00 O ATOM 355 CB LYS A 26 -3.886 4.226 -1.243 1.00 0.00 C ATOM 356 CG LYS A 26 -3.107 5.392 -1.827 1.00 0.00 C ATOM 357 CD LYS A 26 -2.371 4.992 -3.095 1.00 0.00 C ATOM 358 CE LYS A 26 -0.973 4.475 -2.788 1.00 0.00 C ATOM 359 NZ LYS A 26 -0.511 3.488 -3.803 1.00 0.00 N ATOM 0 H LYS A 26 -4.777 2.140 -0.188 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.324 2.766 -1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.330 3.653 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.708 4.614 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.789 6.214 -2.045 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.392 5.758 -1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.938 4.222 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.304 5.850 -3.764 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.276 5.312 -2.752 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.966 4.012 -1.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.445 3.160 -3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.162 2.677 -3.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.493 3.937 -4.741 1.00 0.00 H new ATOM 373 N ARG A 27 -2.918 4.453 1.745 1.00 0.00 N ATOM 374 CA ARG A 27 -2.285 5.229 2.805 1.00 0.00 C ATOM 375 C ARG A 27 -1.027 4.530 3.313 1.00 0.00 C ATOM 376 O ARG A 27 0.029 5.150 3.444 1.00 0.00 O ATOM 377 CB ARG A 27 -3.263 5.444 3.961 1.00 0.00 C ATOM 378 CG ARG A 27 -4.378 6.427 3.641 1.00 0.00 C ATOM 379 CD ARG A 27 -3.951 7.861 3.914 1.00 0.00 C ATOM 380 NE ARG A 27 -5.075 8.791 3.835 1.00 0.00 N ATOM 381 CZ ARG A 27 -5.046 10.022 4.332 1.00 0.00 C ATOM 382 NH1 ARG A 27 -3.956 10.470 4.939 1.00 0.00 N ATOM 383 NH2 ARG A 27 -6.109 10.809 4.220 1.00 0.00 N ATOM 0 H ARG A 27 -3.893 4.213 1.922 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.001 6.197 2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -3.703 4.486 4.236 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.712 5.803 4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.666 6.325 2.595 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.258 6.188 4.238 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.499 7.922 4.904 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.186 8.155 3.195 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.929 8.478 3.373 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.137 9.869 5.025 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.937 11.416 5.320 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.949 10.468 3.752 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.086 11.754 4.602 1.00 0.00 H new ATOM 397 N HIS A 28 -1.147 3.238 3.597 1.00 0.00 N ATOM 398 CA HIS A 28 -0.020 2.455 4.090 1.00 0.00 C ATOM 399 C HIS A 28 1.235 2.733 3.269 1.00 0.00 C ATOM 400 O HIS A 28 2.316 2.943 3.820 1.00 0.00 O ATOM 401 CB HIS A 28 -0.350 0.963 4.048 1.00 0.00 C ATOM 402 CG HIS A 28 0.856 0.086 3.908 1.00 0.00 C ATOM 403 ND1 HIS A 28 1.215 -0.856 4.850 1.00 0.00 N ATOM 404 CD2 HIS A 28 1.786 0.010 2.928 1.00 0.00 C ATOM 405 CE1 HIS A 28 2.316 -1.471 4.455 1.00 0.00 C ATOM 406 NE2 HIS A 28 2.682 -0.965 3.292 1.00 0.00 N ATOM 0 H HIS A 28 -2.014 2.710 3.494 1.00 0.00 H new ATOM 0 HA HIS A 28 0.170 2.748 5.123 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.883 0.691 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.026 0.772 3.215 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.710 -1.048 5.715 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.818 0.605 2.027 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.829 -2.255 4.992 1.00 0.00 H new ATOM 414 N VAL A 29 1.085 2.733 1.948 1.00 0.00 N ATOM 415 CA VAL A 29 2.206 2.986 1.051 1.00 0.00 C ATOM 416 C VAL A 29 2.817 4.359 1.309 1.00 0.00 C ATOM 417 O VAL A 29 4.005 4.575 1.067 1.00 0.00 O ATOM 418 CB VAL A 29 1.774 2.897 -0.425 1.00 0.00 C ATOM 419 CG1 VAL A 29 2.958 3.159 -1.344 1.00 0.00 C ATOM 420 CG2 VAL A 29 1.152 1.540 -0.717 1.00 0.00 C ATOM 0 H VAL A 29 0.198 2.561 1.475 1.00 0.00 H new ATOM 0 HA VAL A 29 2.952 2.217 1.251 1.00 0.00 H new ATOM 0 HB VAL A 29 1.022 3.663 -0.613 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.634 3.092 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.355 4.156 -1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.734 2.417 -1.157 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.853 1.495 -1.764 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.880 0.755 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.277 1.397 -0.083 1.00 0.00 H new ATOM 430 N ILE A 30 1.998 5.282 1.800 1.00 0.00 N ATOM 431 CA ILE A 30 2.459 6.634 2.092 1.00 0.00 C ATOM 432 C ILE A 30 2.919 6.757 3.541 1.00 0.00 C ATOM 433 O ILE A 30 3.728 7.622 3.873 1.00 0.00 O ATOM 434 CB ILE A 30 1.356 7.675 1.826 1.00 0.00 C ATOM 435 CG1 ILE A 30 0.854 7.560 0.385 1.00 0.00 C ATOM 436 CG2 ILE A 30 1.874 9.078 2.102 1.00 0.00 C ATOM 437 CD1 ILE A 30 -0.511 8.176 0.170 1.00 0.00 C ATOM 0 H ILE A 30 1.012 5.119 2.004 1.00 0.00 H new ATOM 0 HA ILE A 30 3.301 6.830 1.428 1.00 0.00 H new ATOM 0 HB ILE A 30 0.521 7.479 2.499 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.570 8.042 -0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.817 6.507 0.105 1.00 0.00 H new ATOM 0 HG21 ILE A 30 1.083 9.802 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 30 2.188 9.152 3.143 1.00 0.00 H new ATOM 0 HG23 ILE A 30 2.723 9.287 1.451 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.803 8.058 -0.873 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.240 7.678 0.810 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -0.475 9.237 0.419 1.00 0.00 H new ATOM 449 N GLN A 31 2.399 5.883 4.397 1.00 0.00 N ATOM 450 CA GLN A 31 2.758 5.894 5.811 1.00 0.00 C ATOM 451 C GLN A 31 3.883 4.904 6.094 1.00 0.00 C ATOM 452 O GLN A 31 4.990 5.296 6.464 1.00 0.00 O ATOM 453 CB GLN A 31 1.539 5.558 6.670 1.00 0.00 C ATOM 454 CG GLN A 31 0.372 6.512 6.472 1.00 0.00 C ATOM 455 CD GLN A 31 0.475 7.749 7.342 1.00 0.00 C ATOM 456 OE1 GLN A 31 0.806 8.834 6.862 1.00 0.00 O ATOM 457 NE2 GLN A 31 0.191 7.592 8.630 1.00 0.00 N ATOM 0 H GLN A 31 1.729 5.159 4.137 1.00 0.00 H new ATOM 0 HA GLN A 31 3.107 6.895 6.064 1.00 0.00 H new ATOM 0 HB2 GLN A 31 1.211 4.544 6.440 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.831 5.568 7.720 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.326 6.812 5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.559 5.992 6.696 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.079 6.675 8.985 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.243 8.389 9.265 1.00 0.00 H new ATOM 466 N LYS A 32 3.593 3.620 5.917 1.00 0.00 N ATOM 467 CA LYS A 32 4.580 2.572 6.153 1.00 0.00 C ATOM 468 C LYS A 32 5.861 2.846 5.371 1.00 0.00 C ATOM 469 O LYS A 32 6.965 2.634 5.875 1.00 0.00 O ATOM 470 CB LYS A 32 4.011 1.208 5.758 1.00 0.00 C ATOM 471 CG LYS A 32 3.231 0.529 6.870 1.00 0.00 C ATOM 472 CD LYS A 32 4.133 0.155 8.035 1.00 0.00 C ATOM 473 CE LYS A 32 3.413 -0.738 9.034 1.00 0.00 C ATOM 474 NZ LYS A 32 2.427 0.025 9.848 1.00 0.00 N ATOM 0 H LYS A 32 2.682 3.279 5.611 1.00 0.00 H new ATOM 0 HA LYS A 32 4.818 2.565 7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.360 1.332 4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.830 0.557 5.450 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.440 1.193 7.219 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.746 -0.367 6.481 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.019 -0.357 7.660 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.476 1.060 8.536 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.902 -1.540 8.502 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.143 -1.208 9.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.957 -0.618 10.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.918 0.775 10.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.716 0.452 9.221 1.00 0.00 H new ATOM 488 N HIS A 33 5.707 3.320 4.139 1.00 0.00 N ATOM 489 CA HIS A 33 6.852 3.625 3.289 1.00 0.00 C ATOM 490 C HIS A 33 7.023 5.133 3.127 1.00 0.00 C ATOM 491 O HIS A 33 8.057 5.693 3.491 1.00 0.00 O ATOM 492 CB HIS A 33 6.686 2.970 1.918 1.00 0.00 C ATOM 493 CG HIS A 33 6.446 1.493 1.985 1.00 0.00 C ATOM 494 ND1 HIS A 33 7.308 0.618 2.613 1.00 0.00 N ATOM 495 CD2 HIS A 33 5.433 0.737 1.501 1.00 0.00 C ATOM 496 CE1 HIS A 33 6.837 -0.611 2.510 1.00 0.00 C ATOM 497 NE2 HIS A 33 5.699 -0.567 1.840 1.00 0.00 N ATOM 0 H HIS A 33 4.801 3.501 3.707 1.00 0.00 H new ATOM 0 HA HIS A 33 7.745 3.225 3.769 1.00 0.00 H new ATOM 0 HB2 HIS A 33 5.853 3.442 1.397 1.00 0.00 H new ATOM 0 HB3 HIS A 33 7.580 3.158 1.324 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.174 0.880 3.084 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.575 1.093 0.950 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.303 -1.501 2.906 1.00 0.00 H new ATOM 505 N SER A 34 6.002 5.784 2.579 1.00 0.00 N ATOM 506 CA SER A 34 6.041 7.226 2.365 1.00 0.00 C ATOM 507 C SER A 34 6.988 7.580 1.223 1.00 0.00 C ATOM 508 O SER A 34 7.806 8.491 1.340 1.00 0.00 O ATOM 509 CB SER A 34 6.478 7.941 3.645 1.00 0.00 C ATOM 510 OG SER A 34 6.151 9.319 3.596 1.00 0.00 O ATOM 0 H SER A 34 5.138 5.336 2.275 1.00 0.00 H new ATOM 0 HA SER A 34 5.037 7.556 2.097 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.995 7.480 4.506 1.00 0.00 H new ATOM 0 HB3 SER A 34 7.553 7.824 3.782 1.00 0.00 H new ATOM 0 HG SER A 34 6.556 9.723 2.800 1.00 0.00 H new ATOM 516 N ASN A 35 6.870 6.852 0.117 1.00 0.00 N ATOM 517 CA ASN A 35 7.715 7.088 -1.047 1.00 0.00 C ATOM 518 C ASN A 35 9.159 7.348 -0.628 1.00 0.00 C ATOM 519 O ASN A 35 9.807 8.264 -1.135 1.00 0.00 O ATOM 520 CB ASN A 35 7.186 8.274 -1.856 1.00 0.00 C ATOM 521 CG ASN A 35 6.762 9.432 -0.974 1.00 0.00 C ATOM 522 OD1 ASN A 35 5.723 9.378 -0.315 1.00 0.00 O ATOM 523 ND2 ASN A 35 7.567 10.488 -0.958 1.00 0.00 N ATOM 0 H ASN A 35 6.197 6.094 0.003 1.00 0.00 H new ATOM 0 HA ASN A 35 7.691 6.193 -1.669 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.958 8.611 -2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.337 7.950 -2.458 1.00 0.00 H new ATOM 0 HD21 ASN A 35 7.334 11.298 -0.383 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.418 10.489 -1.520 1.00 0.00 H new ATOM 530 N ILE A 36 9.655 6.537 0.300 1.00 0.00 N ATOM 531 CA ILE A 36 11.022 6.679 0.786 1.00 0.00 C ATOM 532 C ILE A 36 12.027 6.181 -0.247 1.00 0.00 C ATOM 533 O ILE A 36 12.335 4.990 -0.306 1.00 0.00 O ATOM 534 CB ILE A 36 11.233 5.910 2.104 1.00 0.00 C ATOM 535 CG1 ILE A 36 12.689 6.028 2.561 1.00 0.00 C ATOM 536 CG2 ILE A 36 10.843 4.449 1.933 1.00 0.00 C ATOM 537 CD1 ILE A 36 12.942 7.209 3.471 1.00 0.00 C ATOM 0 H ILE A 36 9.131 5.775 0.730 1.00 0.00 H new ATOM 0 HA ILE A 36 11.185 7.742 0.965 1.00 0.00 H new ATOM 0 HB ILE A 36 10.594 6.349 2.870 1.00 0.00 H new ATOM 0 HG12 ILE A 36 12.974 5.112 3.079 1.00 0.00 H new ATOM 0 HG13 ILE A 36 13.331 6.111 1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 36 10.998 3.919 2.873 1.00 0.00 H new ATOM 0 HG22 ILE A 36 9.793 4.384 1.648 1.00 0.00 H new ATOM 0 HG23 ILE A 36 11.459 3.997 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 36 13.994 7.230 3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 36 12.689 8.132 2.949 1.00 0.00 H new ATOM 0 HD13 ILE A 36 12.326 7.118 4.366 1.00 0.00 H new ATOM 549 N LEU A 37 12.537 7.100 -1.059 1.00 0.00 N ATOM 550 CA LEU A 37 13.510 6.756 -2.090 1.00 0.00 C ATOM 551 C LEU A 37 14.813 6.266 -1.467 1.00 0.00 C ATOM 552 O LEU A 37 15.052 6.527 -0.288 1.00 0.00 O ATOM 553 CB LEU A 37 13.782 7.965 -2.986 1.00 0.00 C ATOM 554 CG LEU A 37 12.630 8.404 -3.890 1.00 0.00 C ATOM 555 CD1 LEU A 37 12.742 9.884 -4.217 1.00 0.00 C ATOM 556 CD2 LEU A 37 12.607 7.574 -5.166 1.00 0.00 C ATOM 0 H LEU A 37 12.293 8.090 -1.024 1.00 0.00 H new ATOM 0 HA LEU A 37 13.093 5.951 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 37 14.060 8.807 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 37 14.644 7.740 -3.614 1.00 0.00 H new ATOM 0 HG LEU A 37 11.693 8.241 -3.357 1.00 0.00 H new ATOM 0 HD11 LEU A 37 11.913 10.178 -4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 37 12.708 10.464 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 37 13.685 10.073 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 37 11.781 7.900 -5.797 1.00 0.00 H new ATOM 0 HD22 LEU A 37 13.547 7.705 -5.702 1.00 0.00 H new ATOM 0 HD23 LEU A 37 12.477 6.522 -4.913 1.00 0.00 H new TER 568 LEU A 37 HETATM 569 ZN ZN A 181 4.031 -1.646 1.839 1.00 0.00 ZN