USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 278 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 CYS SG : rot 104:sc= 3.44 USER MOD Set 1.2: A 46 CYS SG : rot 27:sc= 1.57 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.02 K(o=10,f=-1.1!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.22 K(o=10,f=7.4) USER MOD Set 1.5: A 56 CYS SG : rot 137:sc= 1.72 USER MOD Set 2.1: A 24 CYS SG : rot 176:sc= 3.24 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.00158 X(o=5,f=5) USER MOD Set 2.3: A 27 CYS SG : rot 180:sc= 1.04 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.0808 K(o=5,f=2.4!) USER MOD Set 2.5: A 37 CYS SG : rot 168:sc= 0.826 USER MOD Single : A 22 GLN : amide:sc= -0.272 K(o=-0.27,f=0.45) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.624 USER MOD Single : A 29 LYS NZ :NH3+ 175:sc= 1.01 (180deg=0.993) USER MOD Single : A 34 SER OG : rot 180:sc= -0.206 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00869 USER MOD Single : A 36 GLN : amide:sc= 0.739 K(o=0.74,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 171:sc= 1.94 (180deg=1.8) USER MOD Single : A 48 GLN : amide:sc= 0.898 K(o=0.9,f=-0.071) USER MOD Single : A 53 SER OG : rot 59:sc= 0.0748 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00689 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.157 0.216 -6.845 1.00 0.00 N ATOM 2 CA GLN A 22 -6.274 -0.843 -6.289 1.00 0.00 C ATOM 3 C GLN A 22 -6.973 -1.518 -5.091 1.00 0.00 C ATOM 4 O GLN A 22 -8.166 -1.293 -4.867 1.00 0.00 O ATOM 5 CB GLN A 22 -4.858 -0.298 -5.942 1.00 0.00 C ATOM 6 CG GLN A 22 -3.940 0.020 -7.141 1.00 0.00 C ATOM 7 CD GLN A 22 -4.201 1.374 -7.798 1.00 0.00 C ATOM 8 OE1 GLN A 22 -5.270 1.632 -8.335 1.00 0.00 O ATOM 9 NE2 GLN A 22 -3.262 2.291 -7.786 1.00 0.00 N ATOM 0 HA GLN A 22 -6.107 -1.604 -7.051 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.975 0.609 -5.350 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.355 -1.029 -5.309 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.903 -0.014 -6.807 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.059 -0.762 -7.891 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.364 2.096 -7.343 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.430 3.199 -8.219 1.00 0.00 H new ATOM 20 N THR A 23 -6.257 -2.338 -4.315 1.00 0.00 N ATOM 21 CA THR A 23 -6.766 -3.114 -3.162 1.00 0.00 C ATOM 22 C THR A 23 -6.010 -2.703 -1.895 1.00 0.00 C ATOM 23 O THR A 23 -4.821 -2.386 -1.969 1.00 0.00 O ATOM 24 CB THR A 23 -6.593 -4.621 -3.433 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.290 -4.961 -4.614 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.126 -5.537 -2.330 1.00 0.00 C ATOM 0 H THR A 23 -5.261 -2.491 -4.474 1.00 0.00 H new ATOM 0 HA THR A 23 -7.827 -2.907 -3.019 1.00 0.00 H new ATOM 0 HB THR A 23 -5.516 -4.777 -3.502 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.183 -5.918 -4.793 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.960 -6.577 -2.609 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.605 -5.324 -1.397 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.194 -5.363 -2.197 1.00 0.00 H new ATOM 34 N CYS A 24 -6.685 -2.669 -0.745 1.00 0.00 N ATOM 35 CA CYS A 24 -6.140 -2.157 0.515 1.00 0.00 C ATOM 36 C CYS A 24 -4.947 -2.962 1.075 1.00 0.00 C ATOM 37 O CYS A 24 -4.887 -4.188 0.950 1.00 0.00 O ATOM 38 CB CYS A 24 -7.278 -2.140 1.537 1.00 0.00 C ATOM 39 SG CYS A 24 -6.789 -1.068 2.912 1.00 0.00 S ATOM 0 H CYS A 24 -7.645 -3.003 -0.661 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.742 -1.162 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.196 -1.774 1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.482 -3.149 1.896 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.771 -0.973 3.759 1.00 0.00 H new ATOM 44 N TYR A 25 -4.053 -2.272 1.788 1.00 0.00 N ATOM 45 CA TYR A 25 -3.024 -2.879 2.644 1.00 0.00 C ATOM 46 C TYR A 25 -3.568 -3.550 3.924 1.00 0.00 C ATOM 47 O TYR A 25 -2.857 -4.343 4.546 1.00 0.00 O ATOM 48 CB TYR A 25 -1.970 -1.824 3.020 1.00 0.00 C ATOM 49 CG TYR A 25 -2.286 -0.955 4.233 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.380 -0.066 4.224 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.491 -1.063 5.393 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.678 0.703 5.364 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.780 -0.287 6.532 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.878 0.597 6.519 1.00 0.00 C ATOM 55 OH TYR A 25 -3.192 1.335 7.620 1.00 0.00 O ATOM 0 H TYR A 25 -4.022 -1.252 1.788 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.581 -3.680 2.052 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.025 -2.335 3.202 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.819 -1.170 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.992 0.025 3.339 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.654 -1.746 5.408 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.522 1.376 5.354 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.162 -0.369 7.414 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.546 1.150 8.333 1.00 0.00 H new ATOM 65 N ASN A 26 -4.806 -3.238 4.328 1.00 0.00 N ATOM 66 CA ASN A 26 -5.354 -3.556 5.653 1.00 0.00 C ATOM 67 C ASN A 26 -6.803 -4.075 5.604 1.00 0.00 C ATOM 68 O ASN A 26 -7.106 -5.112 6.200 1.00 0.00 O ATOM 69 CB ASN A 26 -5.255 -2.275 6.504 1.00 0.00 C ATOM 70 CG ASN A 26 -5.929 -2.412 7.859 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.370 -2.945 8.807 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.153 -1.948 7.996 1.00 0.00 N ATOM 0 H ASN A 26 -5.470 -2.746 3.729 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.777 -4.371 6.091 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.205 -2.022 6.650 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.710 -1.447 5.960 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.633 -2.033 8.892 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.621 -1.503 7.206 1.00 0.00 H new ATOM 79 N CYS A 27 -7.690 -3.373 4.895 1.00 0.00 N ATOM 80 CA CYS A 27 -9.125 -3.656 4.843 1.00 0.00 C ATOM 81 C CYS A 27 -9.463 -4.925 4.027 1.00 0.00 C ATOM 82 O CYS A 27 -10.544 -5.495 4.179 1.00 0.00 O ATOM 83 CB CYS A 27 -9.835 -2.422 4.253 1.00 0.00 C ATOM 84 SG CYS A 27 -9.399 -0.901 5.154 1.00 0.00 S ATOM 0 H CYS A 27 -7.422 -2.570 4.326 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.474 -3.857 5.856 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.564 -2.313 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.914 -2.570 4.290 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.018 0.111 4.622 1.00 0.00 H new ATOM 89 N GLY A 28 -8.566 -5.344 3.125 1.00 0.00 N ATOM 90 CA GLY A 28 -8.784 -6.426 2.153 1.00 0.00 C ATOM 91 C GLY A 28 -9.809 -6.110 1.049 1.00 0.00 C ATOM 92 O GLY A 28 -10.156 -6.995 0.265 1.00 0.00 O ATOM 0 H GLY A 28 -7.638 -4.927 3.048 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.831 -6.671 1.684 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.113 -7.316 2.690 1.00 0.00 H new ATOM 96 N LYS A 29 -10.322 -4.871 0.989 1.00 0.00 N ATOM 97 CA LYS A 29 -11.310 -4.404 -0.001 1.00 0.00 C ATOM 98 C LYS A 29 -10.636 -3.895 -1.291 1.00 0.00 C ATOM 99 O LYS A 29 -9.543 -3.322 -1.210 1.00 0.00 O ATOM 100 CB LYS A 29 -12.154 -3.260 0.606 1.00 0.00 C ATOM 101 CG LYS A 29 -13.495 -3.664 1.243 1.00 0.00 C ATOM 102 CD LYS A 29 -13.394 -4.468 2.546 1.00 0.00 C ATOM 103 CE LYS A 29 -13.250 -5.975 2.301 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.040 -6.705 3.576 1.00 0.00 N ATOM 0 H LYS A 29 -10.053 -4.142 1.649 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.943 -5.254 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.553 -2.757 1.364 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.354 -2.530 -0.178 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.071 -2.760 1.439 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.059 -4.250 0.518 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.538 -4.114 3.121 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.282 -4.285 3.151 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.144 -6.353 1.805 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.411 -6.159 1.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.030 -7.729 3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.131 -6.420 3.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.811 -6.479 4.236 1.00 0.00 H new ATOM 118 N PRO A 30 -11.304 -4.011 -2.456 1.00 0.00 N ATOM 119 CA PRO A 30 -10.978 -3.253 -3.670 1.00 0.00 C ATOM 120 C PRO A 30 -11.380 -1.770 -3.513 1.00 0.00 C ATOM 121 O PRO A 30 -11.708 -1.312 -2.414 1.00 0.00 O ATOM 122 CB PRO A 30 -11.754 -3.973 -4.781 1.00 0.00 C ATOM 123 CG PRO A 30 -13.029 -4.420 -4.070 1.00 0.00 C ATOM 124 CD PRO A 30 -12.534 -4.769 -2.668 1.00 0.00 C ATOM 0 HA PRO A 30 -9.911 -3.226 -3.891 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.970 -3.310 -5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.196 -4.820 -5.180 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.778 -3.629 -4.048 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.486 -5.278 -4.562 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.282 -4.511 -1.918 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.349 -5.839 -2.578 1.00 0.00 H new ATOM 132 N GLY A 31 -11.354 -0.991 -4.602 1.00 0.00 N ATOM 133 CA GLY A 31 -11.746 0.429 -4.589 1.00 0.00 C ATOM 134 C GLY A 31 -10.867 1.301 -3.682 1.00 0.00 C ATOM 135 O GLY A 31 -11.337 2.289 -3.112 1.00 0.00 O ATOM 0 H GLY A 31 -11.060 -1.326 -5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.703 0.819 -5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.783 0.508 -4.261 1.00 0.00 H new ATOM 139 N HIS A 32 -9.601 0.908 -3.518 1.00 0.00 N ATOM 140 CA HIS A 32 -8.642 1.514 -2.597 1.00 0.00 C ATOM 141 C HIS A 32 -7.498 2.213 -3.337 1.00 0.00 C ATOM 142 O HIS A 32 -7.057 1.782 -4.403 1.00 0.00 O ATOM 143 CB HIS A 32 -8.129 0.447 -1.621 1.00 0.00 C ATOM 144 CG HIS A 32 -8.941 0.387 -0.354 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.197 -0.154 -0.198 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.561 0.881 0.861 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.559 0.003 1.089 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.581 0.613 1.787 1.00 0.00 N ATOM 0 H HIS A 32 -9.203 0.130 -4.044 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.149 2.293 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.150 -0.527 -2.109 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.089 0.657 -1.373 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.755 -0.596 -0.929 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.633 1.391 1.073 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.503 -0.316 1.505 1.00 0.00 H new ATOM 156 N LEU A 33 -7.050 3.318 -2.742 1.00 0.00 N ATOM 157 CA LEU A 33 -6.100 4.307 -3.254 1.00 0.00 C ATOM 158 C LEU A 33 -5.444 5.028 -2.062 1.00 0.00 C ATOM 159 O LEU A 33 -5.910 4.906 -0.925 1.00 0.00 O ATOM 160 CB LEU A 33 -6.873 5.352 -4.098 1.00 0.00 C ATOM 161 CG LEU A 33 -7.475 4.874 -5.433 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.284 6.007 -6.063 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.393 4.450 -6.429 1.00 0.00 C ATOM 0 H LEU A 33 -7.371 3.566 -1.806 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.341 3.816 -3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.683 5.749 -3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.198 6.181 -4.310 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.107 4.013 -5.215 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.710 5.668 -7.008 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.087 6.300 -5.387 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -7.633 6.862 -6.244 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.861 4.120 -7.356 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.736 5.295 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.810 3.632 -6.006 1.00 0.00 H new ATOM 175 N SER A 34 -4.449 5.875 -2.333 1.00 0.00 N ATOM 176 CA SER A 34 -3.862 6.841 -1.383 1.00 0.00 C ATOM 177 C SER A 34 -4.881 7.792 -0.722 1.00 0.00 C ATOM 178 O SER A 34 -4.603 8.376 0.326 1.00 0.00 O ATOM 179 CB SER A 34 -2.820 7.693 -2.117 1.00 0.00 C ATOM 180 OG SER A 34 -1.890 6.865 -2.798 1.00 0.00 O ATOM 0 H SER A 34 -4.009 5.914 -3.252 1.00 0.00 H new ATOM 0 HA SER A 34 -3.425 6.243 -0.583 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.317 8.353 -2.828 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.295 8.330 -1.405 1.00 0.00 H new ATOM 0 HG SER A 34 -1.233 7.424 -3.263 1.00 0.00 H new ATOM 186 N SER A 35 -6.062 7.958 -1.331 1.00 0.00 N ATOM 187 CA SER A 35 -7.201 8.748 -0.833 1.00 0.00 C ATOM 188 C SER A 35 -8.231 7.933 -0.027 1.00 0.00 C ATOM 189 O SER A 35 -9.172 8.509 0.524 1.00 0.00 O ATOM 190 CB SER A 35 -7.893 9.416 -2.027 1.00 0.00 C ATOM 191 OG SER A 35 -8.274 8.439 -2.988 1.00 0.00 O ATOM 0 H SER A 35 -6.262 7.523 -2.232 1.00 0.00 H new ATOM 0 HA SER A 35 -6.796 9.484 -0.139 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.772 9.963 -1.687 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.222 10.143 -2.484 1.00 0.00 H new ATOM 0 HG SER A 35 -8.716 8.879 -3.744 1.00 0.00 H new ATOM 197 N GLN A 36 -8.054 6.608 0.075 1.00 0.00 N ATOM 198 CA GLN A 36 -8.944 5.683 0.796 1.00 0.00 C ATOM 199 C GLN A 36 -8.276 5.144 2.078 1.00 0.00 C ATOM 200 O GLN A 36 -8.912 5.120 3.134 1.00 0.00 O ATOM 201 CB GLN A 36 -9.323 4.532 -0.157 1.00 0.00 C ATOM 202 CG GLN A 36 -10.557 3.730 0.282 1.00 0.00 C ATOM 203 CD GLN A 36 -11.866 4.451 -0.032 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.374 5.253 0.742 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.463 4.198 -1.179 1.00 0.00 N ATOM 0 H GLN A 36 -7.261 6.133 -0.356 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.843 6.214 1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.505 4.943 -1.150 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.475 3.853 -0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.552 2.760 -0.216 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.499 3.539 1.354 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.051 3.532 -1.833 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.337 4.668 -1.413 1.00 0.00 H new ATOM 214 N CYS A 37 -6.982 4.804 1.987 1.00 0.00 N ATOM 215 CA CYS A 37 -6.097 4.369 3.072 1.00 0.00 C ATOM 216 C CYS A 37 -4.670 4.924 2.864 1.00 0.00 C ATOM 217 O CYS A 37 -4.340 5.463 1.805 1.00 0.00 O ATOM 218 CB CYS A 37 -6.077 2.828 3.123 1.00 0.00 C ATOM 219 SG CYS A 37 -7.511 2.186 4.034 1.00 0.00 S ATOM 0 H CYS A 37 -6.495 4.828 1.091 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.472 4.756 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.077 2.427 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.157 2.489 3.600 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.611 0.905 3.839 1.00 0.00 H new ATOM 224 N ARG A 38 -3.804 4.763 3.876 1.00 0.00 N ATOM 225 CA ARG A 38 -2.393 5.208 3.859 1.00 0.00 C ATOM 226 C ARG A 38 -1.578 4.641 2.690 1.00 0.00 C ATOM 227 O ARG A 38 -0.705 5.340 2.174 1.00 0.00 O ATOM 228 CB ARG A 38 -1.735 4.881 5.212 1.00 0.00 C ATOM 229 CG ARG A 38 -2.255 5.790 6.346 1.00 0.00 C ATOM 230 CD ARG A 38 -2.694 5.017 7.599 1.00 0.00 C ATOM 231 NE ARG A 38 -3.885 4.173 7.364 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.146 4.555 7.264 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.510 5.803 7.346 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.077 3.671 7.055 1.00 0.00 N ATOM 0 H ARG A 38 -4.067 4.310 4.751 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.399 6.287 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.928 3.839 5.466 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.654 4.993 5.125 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.473 6.498 6.621 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.097 6.374 5.975 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.871 4.389 7.940 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.908 5.724 8.400 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.712 3.172 7.267 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.810 6.530 7.493 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.495 6.053 7.263 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.833 2.684 6.969 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.051 3.964 6.978 1.00 0.00 H new ATOM 248 N ALA A 39 -1.893 3.429 2.228 1.00 0.00 N ATOM 249 CA ALA A 39 -1.412 2.856 0.969 1.00 0.00 C ATOM 250 C ALA A 39 -2.328 1.713 0.470 1.00 0.00 C ATOM 251 O ALA A 39 -3.051 1.111 1.271 1.00 0.00 O ATOM 252 CB ALA A 39 0.010 2.315 1.189 1.00 0.00 C ATOM 0 H ALA A 39 -2.511 2.798 2.738 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.417 3.637 0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.383 1.884 0.260 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.665 3.129 1.500 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.008 1.548 1.963 1.00 0.00 H new ATOM 258 N PRO A 40 -2.268 1.348 -0.824 1.00 0.00 N ATOM 259 CA PRO A 40 -2.724 0.043 -1.300 1.00 0.00 C ATOM 260 C PRO A 40 -1.754 -1.084 -0.874 1.00 0.00 C ATOM 261 O PRO A 40 -0.667 -0.827 -0.352 1.00 0.00 O ATOM 262 CB PRO A 40 -2.802 0.198 -2.822 1.00 0.00 C ATOM 263 CG PRO A 40 -1.677 1.184 -3.133 1.00 0.00 C ATOM 264 CD PRO A 40 -1.676 2.111 -1.918 1.00 0.00 C ATOM 0 HA PRO A 40 -3.686 -0.244 -0.875 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.655 -0.754 -3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.772 0.582 -3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.720 0.677 -3.253 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.866 1.731 -4.056 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.663 2.426 -1.669 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.251 3.015 -2.118 1.00 0.00 H new ATOM 272 N LYS A 41 -2.124 -2.341 -1.157 1.00 0.00 N ATOM 273 CA LYS A 41 -1.402 -3.593 -0.830 1.00 0.00 C ATOM 274 C LYS A 41 0.064 -3.667 -1.296 1.00 0.00 C ATOM 275 O LYS A 41 0.819 -4.515 -0.824 1.00 0.00 O ATOM 276 CB LYS A 41 -2.244 -4.772 -1.361 1.00 0.00 C ATOM 277 CG LYS A 41 -1.887 -6.122 -0.721 1.00 0.00 C ATOM 278 CD LYS A 41 -2.882 -7.213 -1.141 1.00 0.00 C ATOM 279 CE LYS A 41 -2.486 -8.553 -0.508 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.426 -9.639 -0.889 1.00 0.00 N ATOM 0 H LYS A 41 -2.994 -2.530 -1.654 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.301 -3.634 0.255 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.299 -4.563 -1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.111 -4.845 -2.440 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.879 -6.412 -1.016 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.886 -6.024 0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.890 -6.938 -0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.898 -7.304 -2.227 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.476 -8.819 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.467 -8.452 0.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.127 -10.530 -0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.385 -9.396 -0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.425 -9.752 -1.923 1.00 0.00 H new ATOM 294 N VAL A 42 0.492 -2.753 -2.168 1.00 0.00 N ATOM 295 CA VAL A 42 1.896 -2.498 -2.537 1.00 0.00 C ATOM 296 C VAL A 42 2.786 -2.183 -1.316 1.00 0.00 C ATOM 297 O VAL A 42 3.942 -2.604 -1.280 1.00 0.00 O ATOM 298 CB VAL A 42 1.952 -1.328 -3.546 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.374 -1.013 -4.014 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.116 -1.622 -4.803 1.00 0.00 C ATOM 0 H VAL A 42 -0.156 -2.139 -2.662 1.00 0.00 H new ATOM 0 HA VAL A 42 2.289 -3.410 -2.987 1.00 0.00 H new ATOM 0 HB VAL A 42 1.549 -0.473 -3.004 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.349 -0.183 -4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.988 -0.740 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.800 -1.891 -4.500 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.180 -0.777 -5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.499 -2.517 -5.294 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.076 -1.781 -4.519 1.00 0.00 H new ATOM 310 N CYS A 43 2.254 -1.469 -0.317 1.00 0.00 N ATOM 311 CA CYS A 43 2.997 -0.895 0.810 1.00 0.00 C ATOM 312 C CYS A 43 2.109 -0.821 2.078 1.00 0.00 C ATOM 313 O CYS A 43 1.198 -1.627 2.268 1.00 0.00 O ATOM 314 CB CYS A 43 3.523 0.474 0.329 1.00 0.00 C ATOM 315 SG CYS A 43 4.769 1.164 1.455 1.00 0.00 S ATOM 0 H CYS A 43 1.255 -1.268 -0.270 1.00 0.00 H new ATOM 0 HA CYS A 43 3.841 -1.516 1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.955 0.366 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.690 1.171 0.241 1.00 0.00 H new ATOM 0 HG CYS A 43 5.951 1.021 0.934 1.00 0.00 H new ATOM 320 N PHE A 44 2.396 0.136 2.960 1.00 0.00 N ATOM 321 CA PHE A 44 1.587 0.536 4.113 1.00 0.00 C ATOM 322 C PHE A 44 1.546 2.066 4.320 1.00 0.00 C ATOM 323 O PHE A 44 0.608 2.562 4.947 1.00 0.00 O ATOM 324 CB PHE A 44 2.107 -0.167 5.379 1.00 0.00 C ATOM 325 CG PHE A 44 3.381 0.429 5.956 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.636 0.111 5.401 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.305 1.332 7.035 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.805 0.698 5.919 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.474 1.920 7.551 1.00 0.00 C ATOM 330 CZ PHE A 44 5.724 1.604 6.993 1.00 0.00 C ATOM 0 H PHE A 44 3.251 0.687 2.885 1.00 0.00 H new ATOM 0 HA PHE A 44 0.561 0.227 3.912 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.329 -0.135 6.142 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.285 -1.217 5.148 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.701 -0.584 4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.345 1.574 7.468 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.766 0.453 5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.411 2.614 8.376 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.622 2.056 7.388 1.00 0.00 H new ATOM 340 N LYS A 45 2.527 2.819 3.786 1.00 0.00 N ATOM 341 CA LYS A 45 2.627 4.286 3.939 1.00 0.00 C ATOM 342 C LYS A 45 3.430 4.977 2.826 1.00 0.00 C ATOM 343 O LYS A 45 2.904 5.888 2.184 1.00 0.00 O ATOM 344 CB LYS A 45 3.245 4.582 5.322 1.00 0.00 C ATOM 345 CG LYS A 45 3.277 6.081 5.664 1.00 0.00 C ATOM 346 CD LYS A 45 3.867 6.299 7.064 1.00 0.00 C ATOM 347 CE LYS A 45 3.888 7.794 7.404 1.00 0.00 C ATOM 348 NZ LYS A 45 4.468 8.042 8.750 1.00 0.00 N ATOM 0 H LYS A 45 3.283 2.421 3.229 1.00 0.00 H new ATOM 0 HA LYS A 45 1.621 4.699 3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.676 4.054 6.087 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.261 4.188 5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.872 6.616 4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.268 6.492 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.276 5.759 7.804 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.878 5.895 7.107 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.468 8.330 6.653 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.873 8.190 7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.466 9.063 8.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.900 7.550 9.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.445 7.686 8.778 1.00 0.00 H new ATOM 362 N CYS A 46 4.681 4.572 2.599 1.00 0.00 N ATOM 363 CA CYS A 46 5.636 5.264 1.724 1.00 0.00 C ATOM 364 C CYS A 46 5.399 5.062 0.210 1.00 0.00 C ATOM 365 O CYS A 46 5.630 5.999 -0.557 1.00 0.00 O ATOM 366 CB CYS A 46 7.070 4.909 2.166 1.00 0.00 C ATOM 367 SG CYS A 46 7.244 3.197 2.746 1.00 0.00 S ATOM 0 H CYS A 46 5.070 3.733 3.028 1.00 0.00 H new ATOM 0 HA CYS A 46 5.473 6.335 1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.751 5.072 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.375 5.587 2.963 1.00 0.00 H new ATOM 0 HG CYS A 46 6.346 2.452 2.174 1.00 0.00 H new ATOM 372 N LYS A 47 4.867 3.902 -0.210 1.00 0.00 N ATOM 373 CA LYS A 47 4.284 3.584 -1.541 1.00 0.00 C ATOM 374 C LYS A 47 5.020 4.086 -2.808 1.00 0.00 C ATOM 375 O LYS A 47 4.396 4.281 -3.851 1.00 0.00 O ATOM 376 CB LYS A 47 2.772 3.909 -1.516 1.00 0.00 C ATOM 377 CG LYS A 47 2.445 5.397 -1.317 1.00 0.00 C ATOM 378 CD LYS A 47 0.933 5.631 -1.205 1.00 0.00 C ATOM 379 CE LYS A 47 0.631 7.054 -0.716 1.00 0.00 C ATOM 380 NZ LYS A 47 0.863 7.200 0.746 1.00 0.00 N ATOM 0 H LYS A 47 4.826 3.096 0.413 1.00 0.00 H new ATOM 0 HA LYS A 47 4.442 2.514 -1.674 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.325 3.574 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.303 3.336 -0.716 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.938 5.761 -0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.842 5.973 -2.153 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.464 5.469 -2.175 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.499 4.906 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.258 7.764 -1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.405 7.305 -0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.796 8.204 1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.145 6.657 1.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.810 6.841 0.985 1.00 0.00 H new ATOM 394 N GLN A 48 6.344 4.276 -2.748 1.00 0.00 N ATOM 395 CA GLN A 48 7.171 4.700 -3.894 1.00 0.00 C ATOM 396 C GLN A 48 7.267 3.609 -4.995 1.00 0.00 C ATOM 397 O GLN A 48 7.180 2.423 -4.657 1.00 0.00 O ATOM 398 CB GLN A 48 8.578 5.104 -3.405 1.00 0.00 C ATOM 399 CG GLN A 48 8.589 6.260 -2.390 1.00 0.00 C ATOM 400 CD GLN A 48 7.910 7.521 -2.919 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.415 8.214 -3.794 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.735 7.861 -2.432 1.00 0.00 N ATOM 0 H GLN A 48 6.882 4.139 -1.892 1.00 0.00 H new ATOM 0 HA GLN A 48 6.682 5.562 -4.349 1.00 0.00 H new ATOM 0 HB2 GLN A 48 9.056 4.235 -2.953 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.182 5.387 -4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.088 5.940 -1.476 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.620 6.493 -2.123 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.302 7.294 -1.703 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.258 8.691 -2.784 1.00 0.00 H new ATOM 411 N PRO A 49 7.489 3.965 -6.283 1.00 0.00 N ATOM 412 CA PRO A 49 7.345 3.079 -7.456 1.00 0.00 C ATOM 413 C PRO A 49 8.062 1.712 -7.483 1.00 0.00 C ATOM 414 O PRO A 49 7.664 0.853 -8.274 1.00 0.00 O ATOM 415 CB PRO A 49 7.800 3.914 -8.658 1.00 0.00 C ATOM 416 CG PRO A 49 7.440 5.335 -8.251 1.00 0.00 C ATOM 417 CD PRO A 49 7.711 5.335 -6.748 1.00 0.00 C ATOM 0 HA PRO A 49 6.302 2.764 -7.447 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.869 3.806 -8.841 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.288 3.615 -9.573 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.051 6.072 -8.772 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.399 5.568 -8.474 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.732 5.655 -6.538 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.047 6.031 -6.235 1.00 0.00 H new ATOM 425 N GLY A 50 9.096 1.483 -6.663 1.00 0.00 N ATOM 426 CA GLY A 50 9.829 0.203 -6.616 1.00 0.00 C ATOM 427 C GLY A 50 10.500 -0.149 -5.280 1.00 0.00 C ATOM 428 O GLY A 50 11.136 -1.200 -5.171 1.00 0.00 O ATOM 0 H GLY A 50 9.452 2.181 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.135 -0.598 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.596 0.220 -7.390 1.00 0.00 H new ATOM 432 N HIS A 51 10.365 0.696 -4.252 1.00 0.00 N ATOM 433 CA HIS A 51 10.990 0.507 -2.932 1.00 0.00 C ATOM 434 C HIS A 51 10.497 -0.750 -2.178 1.00 0.00 C ATOM 435 O HIS A 51 11.210 -1.310 -1.346 1.00 0.00 O ATOM 436 CB HIS A 51 10.730 1.764 -2.081 1.00 0.00 C ATOM 437 CG HIS A 51 9.370 1.761 -1.421 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.139 1.723 -2.046 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.146 1.523 -0.091 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.210 1.443 -1.121 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.775 1.321 0.088 1.00 0.00 N ATOM 0 H HIS A 51 9.808 1.548 -4.312 1.00 0.00 H new ATOM 0 HA HIS A 51 12.056 0.353 -3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.500 1.842 -1.313 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.819 2.648 -2.712 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.967 1.881 -3.039 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.898 1.496 0.684 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.155 1.331 -1.322 1.00 0.00 H new ATOM 449 N PHE A 52 9.259 -1.182 -2.443 1.00 0.00 N ATOM 450 CA PHE A 52 8.562 -2.220 -1.681 1.00 0.00 C ATOM 451 C PHE A 52 9.280 -3.573 -1.753 1.00 0.00 C ATOM 452 O PHE A 52 9.476 -4.213 -0.719 1.00 0.00 O ATOM 453 CB PHE A 52 7.098 -2.299 -2.142 1.00 0.00 C ATOM 454 CG PHE A 52 6.876 -2.258 -3.645 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.910 -3.441 -4.407 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.633 -1.026 -4.285 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.716 -3.388 -5.801 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.429 -0.976 -5.673 1.00 0.00 C ATOM 459 CZ PHE A 52 6.478 -2.157 -6.434 1.00 0.00 C ATOM 0 H PHE A 52 8.702 -0.810 -3.212 1.00 0.00 H new ATOM 0 HA PHE A 52 8.572 -1.946 -0.626 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.664 -3.221 -1.754 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.549 -1.473 -1.690 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.085 -4.390 -3.922 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.604 -0.116 -3.705 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.750 -4.296 -6.385 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.234 -0.030 -6.156 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.333 -2.118 -7.503 1.00 0.00 H new ATOM 469 N SER A 53 9.783 -3.953 -2.930 1.00 0.00 N ATOM 470 CA SER A 53 10.557 -5.184 -3.173 1.00 0.00 C ATOM 471 C SER A 53 11.906 -5.260 -2.435 1.00 0.00 C ATOM 472 O SER A 53 12.585 -6.287 -2.512 1.00 0.00 O ATOM 473 CB SER A 53 10.799 -5.354 -4.679 1.00 0.00 C ATOM 474 OG SER A 53 9.566 -5.374 -5.383 1.00 0.00 O ATOM 0 H SER A 53 9.661 -3.395 -3.775 1.00 0.00 H new ATOM 0 HA SER A 53 9.947 -5.992 -2.769 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.421 -4.538 -5.047 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.344 -6.280 -4.863 1.00 0.00 H new ATOM 0 HG SER A 53 9.081 -4.538 -5.218 1.00 0.00 H new ATOM 480 N LYS A 54 12.302 -4.200 -1.710 1.00 0.00 N ATOM 481 CA LYS A 54 13.539 -4.112 -0.910 1.00 0.00 C ATOM 482 C LYS A 54 13.346 -3.506 0.494 1.00 0.00 C ATOM 483 O LYS A 54 14.339 -3.230 1.171 1.00 0.00 O ATOM 484 CB LYS A 54 14.624 -3.386 -1.734 1.00 0.00 C ATOM 485 CG LYS A 54 14.274 -1.923 -2.077 1.00 0.00 C ATOM 486 CD LYS A 54 15.427 -1.172 -2.760 1.00 0.00 C ATOM 487 CE LYS A 54 15.748 -1.741 -4.148 1.00 0.00 C ATOM 488 NZ LYS A 54 16.851 -0.990 -4.802 1.00 0.00 N ATOM 0 H LYS A 54 11.747 -3.345 -1.662 1.00 0.00 H new ATOM 0 HA LYS A 54 13.869 -5.130 -0.701 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.561 -3.404 -1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.792 -3.936 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.401 -1.908 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.997 -1.398 -1.163 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.167 -0.118 -2.853 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.316 -1.227 -2.132 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.025 -2.791 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.857 -1.700 -4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 17.043 -1.400 -5.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.576 0.007 -4.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.708 -1.050 -4.215 1.00 0.00 H new ATOM 502 N GLN A 55 12.101 -3.300 0.946 1.00 0.00 N ATOM 503 CA GLN A 55 11.803 -2.737 2.274 1.00 0.00 C ATOM 504 C GLN A 55 10.465 -3.225 2.867 1.00 0.00 C ATOM 505 O GLN A 55 10.458 -3.813 3.951 1.00 0.00 O ATOM 506 CB GLN A 55 11.825 -1.197 2.177 1.00 0.00 C ATOM 507 CG GLN A 55 11.740 -0.525 3.556 1.00 0.00 C ATOM 508 CD GLN A 55 11.665 0.996 3.440 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.664 1.697 3.353 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.476 1.561 3.436 1.00 0.00 N ATOM 0 H GLN A 55 11.268 -3.519 0.400 1.00 0.00 H new ATOM 0 HA GLN A 55 12.573 -3.091 2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.740 -0.880 1.676 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.991 -0.862 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.862 -0.893 4.087 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.611 -0.802 4.150 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.637 0.985 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.393 2.575 3.361 1.00 0.00 H new ATOM 519 N CYS A 56 9.344 -2.981 2.176 1.00 0.00 N ATOM 520 CA CYS A 56 7.992 -3.105 2.743 1.00 0.00 C ATOM 521 C CYS A 56 7.270 -4.415 2.370 1.00 0.00 C ATOM 522 O CYS A 56 6.293 -4.791 3.024 1.00 0.00 O ATOM 523 CB CYS A 56 7.173 -1.877 2.312 1.00 0.00 C ATOM 524 SG CYS A 56 7.957 -0.367 2.940 1.00 0.00 S ATOM 0 H CYS A 56 9.349 -2.689 1.199 1.00 0.00 H new ATOM 0 HA CYS A 56 8.090 -3.145 3.828 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.104 -1.837 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.155 -1.955 2.693 1.00 0.00 H new ATOM 0 HG CYS A 56 7.948 0.544 2.013 1.00 0.00 H new ATOM 529 N ARG A 57 7.736 -5.115 1.329 1.00 0.00 N ATOM 530 CA ARG A 57 7.145 -6.349 0.774 1.00 0.00 C ATOM 531 C ARG A 57 8.198 -7.398 0.353 1.00 0.00 C ATOM 532 O ARG A 57 7.837 -8.442 -0.196 1.00 0.00 O ATOM 533 CB ARG A 57 6.222 -5.970 -0.410 1.00 0.00 C ATOM 534 CG ARG A 57 4.903 -6.766 -0.434 1.00 0.00 C ATOM 535 CD ARG A 57 3.704 -5.969 0.107 1.00 0.00 C ATOM 536 NE ARG A 57 3.950 -5.388 1.440 1.00 0.00 N ATOM 537 CZ ARG A 57 3.158 -4.572 2.107 1.00 0.00 C ATOM 538 NH1 ARG A 57 1.968 -4.260 1.691 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.567 -4.035 3.215 1.00 0.00 N ATOM 0 H ARG A 57 8.574 -4.827 0.824 1.00 0.00 H new ATOM 0 HA ARG A 57 6.565 -6.828 1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 57 5.995 -4.905 -0.358 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.756 -6.137 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.692 -7.077 -1.457 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.024 -7.674 0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.462 -5.169 -0.592 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.833 -6.623 0.157 1.00 0.00 H new ATOM 0 HE ARG A 57 4.826 -5.645 1.894 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.614 -4.651 0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.387 -3.624 2.238 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.500 -4.244 3.569 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.955 -3.403 3.732 1.00 0.00 H new ATOM 553 N SER A 58 9.482 -7.118 0.602 1.00 0.00 N ATOM 554 CA SER A 58 10.644 -8.005 0.398 1.00 0.00 C ATOM 555 C SER A 58 10.533 -9.358 1.120 1.00 0.00 C ATOM 556 O SER A 58 10.865 -10.388 0.491 1.00 0.00 O ATOM 557 CB SER A 58 11.933 -7.277 0.795 1.00 0.00 C ATOM 558 OG SER A 58 11.784 -6.606 2.037 1.00 0.00 O ATOM 559 OXT SER A 58 10.138 -9.388 2.308 1.00 0.00 O ATOM 0 H SER A 58 9.760 -6.210 0.975 1.00 0.00 H new ATOM 0 HA SER A 58 10.667 -8.245 -0.665 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.752 -7.993 0.862 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.201 -6.558 0.021 1.00 0.00 H new ATOM 0 HG SER A 58 12.622 -6.152 2.266 1.00 0.00 H new