USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=7 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 NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A1060 ZNZN :(H bumps) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00816 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.573 USER MOD Single : A 26 ASN : amide:sc= 0.674 K(o=0.67,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -1.27 K(o=-1.3,f=-2.1) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.00333 USER MOD Single : A 36 GLN : amide:sc= 0.669 K(o=0.67,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+ 174:sc= 1.95 (180deg=1.92) USER MOD Single : A 48 GLN : amide:sc= 0.907 K(o=0.91,f=-0.063) USER MOD Single : A 53 SER OG : rot 61:sc= 0.0364 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= 1.13 K(o=1.1,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00661 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.204 -0.125 -6.325 1.00 0.00 N ATOM 2 CA GLN A 22 -6.123 -1.059 -5.918 1.00 0.00 C ATOM 3 C GLN A 22 -6.361 -1.513 -4.480 1.00 0.00 C ATOM 4 O GLN A 22 -6.531 -0.670 -3.605 1.00 0.00 O ATOM 5 CB GLN A 22 -4.718 -0.431 -6.032 1.00 0.00 C ATOM 6 CG GLN A 22 -4.272 -0.173 -7.483 1.00 0.00 C ATOM 7 CD GLN A 22 -2.841 0.364 -7.585 1.00 0.00 C ATOM 8 OE1 GLN A 22 -2.069 0.398 -6.636 1.00 0.00 O ATOM 9 NE2 GLN A 22 -2.424 0.812 -8.749 1.00 0.00 N ATOM 0 HA GLN A 22 -6.154 -1.908 -6.601 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.705 0.511 -5.484 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.995 -1.089 -5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.347 -1.101 -8.050 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.955 0.540 -7.946 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.048 0.795 -9.556 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.476 1.177 -8.845 1.00 0.00 H new ATOM 20 N THR A 23 -6.400 -2.823 -4.222 1.00 0.00 N ATOM 21 CA THR A 23 -6.732 -3.416 -2.907 1.00 0.00 C ATOM 22 C THR A 23 -5.928 -2.819 -1.747 1.00 0.00 C ATOM 23 O THR A 23 -4.716 -2.632 -1.862 1.00 0.00 O ATOM 24 CB THR A 23 -6.541 -4.943 -2.951 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.181 -5.455 -4.102 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.160 -5.662 -1.752 1.00 0.00 C ATOM 0 H THR A 23 -6.198 -3.525 -4.934 1.00 0.00 H new ATOM 0 HA THR A 23 -7.777 -3.174 -2.715 1.00 0.00 H new ATOM 0 HB THR A 23 -5.465 -5.118 -2.949 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.062 -6.427 -4.137 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.990 -6.735 -1.844 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.700 -5.299 -0.833 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.232 -5.465 -1.723 1.00 0.00 H new ATOM 34 N CYS A 24 -6.602 -2.533 -0.631 1.00 0.00 N ATOM 35 CA CYS A 24 -6.025 -1.965 0.590 1.00 0.00 C ATOM 36 C CYS A 24 -4.870 -2.795 1.190 1.00 0.00 C ATOM 37 O CYS A 24 -4.864 -4.027 1.109 1.00 0.00 O ATOM 38 CB CYS A 24 -7.164 -1.853 1.606 1.00 0.00 C ATOM 39 SG CYS A 24 -6.654 -0.788 2.978 1.00 0.00 S ATOM 0 H CYS A 24 -7.605 -2.697 -0.550 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.583 -1.000 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.053 -1.444 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.430 -2.842 1.980 1.00 0.00 H new ATOM 44 N TYR A 25 -3.947 -2.125 1.888 1.00 0.00 N ATOM 45 CA TYR A 25 -2.962 -2.770 2.768 1.00 0.00 C ATOM 46 C TYR A 25 -3.569 -3.450 4.015 1.00 0.00 C ATOM 47 O TYR A 25 -2.894 -4.251 4.666 1.00 0.00 O ATOM 48 CB TYR A 25 -1.881 -1.755 3.183 1.00 0.00 C ATOM 49 CG TYR A 25 -2.175 -0.927 4.428 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.249 -0.013 4.462 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.373 -1.097 5.576 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.526 0.715 5.636 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.638 -0.364 6.747 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.719 0.543 6.780 1.00 0.00 C ATOM 55 OH TYR A 25 -2.997 1.241 7.915 1.00 0.00 O ATOM 0 H TYR A 25 -3.860 -1.109 1.859 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.520 -3.576 2.182 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.948 -2.295 3.344 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.714 -1.072 2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.862 0.129 3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.549 -1.795 5.556 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.357 1.405 5.660 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.015 -0.495 7.620 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.347 1.007 8.610 1.00 0.00 H new ATOM 65 N ASN A 26 -4.829 -3.140 4.350 1.00 0.00 N ATOM 66 CA ASN A 26 -5.479 -3.515 5.612 1.00 0.00 C ATOM 67 C ASN A 26 -6.917 -4.038 5.423 1.00 0.00 C ATOM 68 O ASN A 26 -7.278 -5.073 5.989 1.00 0.00 O ATOM 69 CB ASN A 26 -5.459 -2.264 6.512 1.00 0.00 C ATOM 70 CG ASN A 26 -6.240 -2.452 7.803 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.743 -2.989 8.783 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.484 -2.028 7.849 1.00 0.00 N ATOM 0 H ASN A 26 -5.441 -2.606 3.733 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.936 -4.344 6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.426 -2.011 6.752 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.874 -1.420 5.962 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.032 -2.147 8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.901 -1.580 7.033 1.00 0.00 H new ATOM 79 N CYS A 27 -7.732 -3.332 4.635 1.00 0.00 N ATOM 80 CA CYS A 27 -9.185 -3.515 4.569 1.00 0.00 C ATOM 81 C CYS A 27 -9.648 -4.666 3.642 1.00 0.00 C ATOM 82 O CYS A 27 -10.835 -4.997 3.626 1.00 0.00 O ATOM 83 CB CYS A 27 -9.805 -2.172 4.147 1.00 0.00 C ATOM 84 SG CYS A 27 -9.270 -0.825 5.248 1.00 0.00 S ATOM 0 H CYS A 27 -7.393 -2.600 4.011 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.530 -3.819 5.557 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.518 -1.942 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.892 -2.249 4.164 1.00 0.00 H new ATOM 89 N GLY A 28 -8.738 -5.266 2.860 1.00 0.00 N ATOM 90 CA GLY A 28 -9.038 -6.364 1.924 1.00 0.00 C ATOM 91 C GLY A 28 -10.081 -6.016 0.847 1.00 0.00 C ATOM 92 O GLY A 28 -10.885 -6.870 0.464 1.00 0.00 O ATOM 0 H GLY A 28 -7.754 -4.998 2.859 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.114 -6.668 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.394 -7.223 2.493 1.00 0.00 H new ATOM 96 N LYS A 29 -10.095 -4.756 0.389 1.00 0.00 N ATOM 97 CA LYS A 29 -11.162 -4.144 -0.423 1.00 0.00 C ATOM 98 C LYS A 29 -10.575 -3.489 -1.691 1.00 0.00 C ATOM 99 O LYS A 29 -9.853 -2.498 -1.550 1.00 0.00 O ATOM 100 CB LYS A 29 -11.899 -3.140 0.489 1.00 0.00 C ATOM 101 CG LYS A 29 -13.074 -2.386 -0.160 1.00 0.00 C ATOM 102 CD LYS A 29 -14.257 -3.272 -0.592 1.00 0.00 C ATOM 103 CE LYS A 29 -14.870 -4.121 0.536 1.00 0.00 C ATOM 104 NZ LYS A 29 -15.510 -3.291 1.594 1.00 0.00 N ATOM 0 H LYS A 29 -9.332 -4.107 0.581 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.870 -4.889 -0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.273 -3.676 1.361 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.177 -2.408 0.850 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.438 -1.637 0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.704 -1.849 -1.033 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.035 -2.636 -1.013 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.923 -3.937 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.611 -4.799 0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.092 -4.739 0.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.907 -3.911 2.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.799 -2.661 2.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.271 -2.720 1.174 1.00 0.00 H new ATOM 118 N PRO A 30 -10.839 -4.014 -2.910 1.00 0.00 N ATOM 119 CA PRO A 30 -10.291 -3.519 -4.187 1.00 0.00 C ATOM 120 C PRO A 30 -10.434 -2.014 -4.468 1.00 0.00 C ATOM 121 O PRO A 30 -9.549 -1.421 -5.088 1.00 0.00 O ATOM 122 CB PRO A 30 -10.990 -4.337 -5.277 1.00 0.00 C ATOM 123 CG PRO A 30 -11.254 -5.668 -4.587 1.00 0.00 C ATOM 124 CD PRO A 30 -11.577 -5.251 -3.154 1.00 0.00 C ATOM 0 HA PRO A 30 -9.209 -3.647 -4.153 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.914 -3.863 -5.608 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.360 -4.457 -6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.083 -6.205 -5.048 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.385 -6.325 -4.631 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.648 -5.096 -3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.281 -6.026 -2.447 1.00 0.00 H new ATOM 132 N GLY A 31 -11.515 -1.384 -3.994 1.00 0.00 N ATOM 133 CA GLY A 31 -11.852 0.034 -4.215 1.00 0.00 C ATOM 134 C GLY A 31 -11.039 1.039 -3.387 1.00 0.00 C ATOM 135 O GLY A 31 -11.577 2.063 -2.954 1.00 0.00 O ATOM 0 H GLY A 31 -12.210 -1.865 -3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.713 0.263 -5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.910 0.178 -3.994 1.00 0.00 H new ATOM 139 N HIS A 32 -9.763 0.747 -3.132 1.00 0.00 N ATOM 140 CA HIS A 32 -8.848 1.595 -2.367 1.00 0.00 C ATOM 141 C HIS A 32 -7.852 2.364 -3.249 1.00 0.00 C ATOM 142 O HIS A 32 -7.583 2.022 -4.404 1.00 0.00 O ATOM 143 CB HIS A 32 -8.146 0.758 -1.285 1.00 0.00 C ATOM 144 CG HIS A 32 -8.923 0.711 0.000 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.089 0.024 0.222 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.583 1.320 1.173 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.449 0.217 1.504 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.541 0.983 2.138 1.00 0.00 N ATOM 0 H HIS A 32 -9.324 -0.113 -3.462 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.442 2.368 -1.880 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.999 -0.257 -1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.157 1.174 -1.093 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.723 1.953 1.330 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.341 -0.186 1.960 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -9.549 1.261 3.119 1.00 0.00 H new ATOM 156 N LEU A 33 -7.333 3.443 -2.660 1.00 0.00 N ATOM 157 CA LEU A 33 -6.432 4.454 -3.211 1.00 0.00 C ATOM 158 C LEU A 33 -5.626 5.064 -2.049 1.00 0.00 C ATOM 159 O LEU A 33 -5.982 4.878 -0.881 1.00 0.00 O ATOM 160 CB LEU A 33 -7.268 5.571 -3.883 1.00 0.00 C ATOM 161 CG LEU A 33 -8.033 5.196 -5.166 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.874 6.387 -5.626 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.089 4.814 -6.310 1.00 0.00 C ATOM 0 H LEU A 33 -7.557 3.650 -1.687 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.765 4.005 -3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.990 5.939 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.600 6.400 -4.117 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.659 4.336 -4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.415 6.121 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.585 6.654 -4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.222 7.237 -5.828 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.673 4.557 -7.194 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.436 5.656 -6.539 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.485 3.957 -6.013 1.00 0.00 H new ATOM 175 N SER A 34 -4.619 5.882 -2.360 1.00 0.00 N ATOM 176 CA SER A 34 -3.906 6.742 -1.396 1.00 0.00 C ATOM 177 C SER A 34 -4.802 7.745 -0.638 1.00 0.00 C ATOM 178 O SER A 34 -4.402 8.272 0.402 1.00 0.00 O ATOM 179 CB SER A 34 -2.797 7.506 -2.130 1.00 0.00 C ATOM 180 OG SER A 34 -3.336 8.223 -3.232 1.00 0.00 O ATOM 0 H SER A 34 -4.263 5.972 -3.312 1.00 0.00 H new ATOM 0 HA SER A 34 -3.502 6.072 -0.636 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.306 8.196 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.036 6.808 -2.479 1.00 0.00 H new ATOM 0 HG SER A 34 -2.618 8.707 -3.690 1.00 0.00 H new ATOM 186 N SER A 35 -6.018 7.996 -1.136 1.00 0.00 N ATOM 187 CA SER A 35 -7.067 8.805 -0.495 1.00 0.00 C ATOM 188 C SER A 35 -8.078 7.982 0.326 1.00 0.00 C ATOM 189 O SER A 35 -8.886 8.561 1.058 1.00 0.00 O ATOM 190 CB SER A 35 -7.814 9.592 -1.578 1.00 0.00 C ATOM 191 OG SER A 35 -8.343 8.708 -2.558 1.00 0.00 O ATOM 0 H SER A 35 -6.314 7.624 -2.039 1.00 0.00 H new ATOM 0 HA SER A 35 -6.567 9.467 0.212 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.621 10.169 -1.126 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.138 10.305 -2.050 1.00 0.00 H new ATOM 0 HG SER A 35 -8.819 9.224 -3.242 1.00 0.00 H new ATOM 197 N GLN A 36 -8.038 6.645 0.239 1.00 0.00 N ATOM 198 CA GLN A 36 -8.946 5.730 0.947 1.00 0.00 C ATOM 199 C GLN A 36 -8.287 5.159 2.222 1.00 0.00 C ATOM 200 O GLN A 36 -8.917 5.155 3.281 1.00 0.00 O ATOM 201 CB GLN A 36 -9.364 4.605 -0.022 1.00 0.00 C ATOM 202 CG GLN A 36 -10.675 3.902 0.372 1.00 0.00 C ATOM 203 CD GLN A 36 -11.909 4.664 -0.106 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.391 5.589 0.534 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.464 4.316 -1.250 1.00 0.00 N ATOM 0 H GLN A 36 -7.356 6.157 -0.341 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.831 6.276 1.272 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.473 5.022 -1.023 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.566 3.864 -0.070 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.686 2.897 -0.049 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.715 3.794 1.456 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.073 3.547 -1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.285 4.816 -1.592 1.00 0.00 H new ATOM 214 N CYS A 37 -7.003 4.778 2.125 1.00 0.00 N ATOM 215 CA CYS A 37 -6.091 4.426 3.223 1.00 0.00 C ATOM 216 C CYS A 37 -4.663 4.932 2.922 1.00 0.00 C ATOM 217 O CYS A 37 -4.367 5.399 1.819 1.00 0.00 O ATOM 218 CB CYS A 37 -6.075 2.898 3.447 1.00 0.00 C ATOM 219 SG CYS A 37 -7.493 2.362 4.439 1.00 0.00 S ATOM 0 H CYS A 37 -6.545 4.703 1.217 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.450 4.908 4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.088 2.387 2.484 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.150 2.611 3.947 1.00 0.00 H new ATOM 224 N ARG A 38 -3.764 4.805 3.908 1.00 0.00 N ATOM 225 CA ARG A 38 -2.356 5.248 3.839 1.00 0.00 C ATOM 226 C ARG A 38 -1.585 4.676 2.640 1.00 0.00 C ATOM 227 O ARG A 38 -0.749 5.382 2.073 1.00 0.00 O ATOM 228 CB ARG A 38 -1.620 4.932 5.157 1.00 0.00 C ATOM 229 CG ARG A 38 -2.298 5.523 6.409 1.00 0.00 C ATOM 230 CD ARG A 38 -3.119 4.469 7.165 1.00 0.00 C ATOM 231 NE ARG A 38 -4.056 5.085 8.123 1.00 0.00 N ATOM 232 CZ ARG A 38 -4.920 4.446 8.895 1.00 0.00 C ATOM 233 NH1 ARG A 38 -4.982 3.145 8.945 1.00 0.00 N ATOM 234 NH2 ARG A 38 -5.752 5.115 9.642 1.00 0.00 N ATOM 0 H ARG A 38 -3.999 4.379 4.804 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.388 6.327 3.691 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.548 3.850 5.271 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.601 5.314 5.093 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.538 5.936 7.073 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.948 6.348 6.115 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.676 3.862 6.451 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.445 3.797 7.697 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.036 6.102 8.198 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.350 2.582 8.376 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.663 2.690 9.553 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.739 6.135 9.633 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.417 4.619 10.236 1.00 0.00 H new ATOM 248 N ALA A 39 -1.887 3.443 2.228 1.00 0.00 N ATOM 249 CA ALA A 39 -1.395 2.820 0.997 1.00 0.00 C ATOM 250 C ALA A 39 -2.292 1.643 0.540 1.00 0.00 C ATOM 251 O ALA A 39 -3.002 1.053 1.361 1.00 0.00 O ATOM 252 CB ALA A 39 0.033 2.308 1.252 1.00 0.00 C ATOM 0 H ALA A 39 -2.503 2.829 2.761 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.410 3.566 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.419 1.840 0.346 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.675 3.144 1.530 1.00 0.00 H new ATOM 0 HB3 ALA A 39 0.019 1.577 2.061 1.00 0.00 H new ATOM 258 N PRO A 40 -2.228 1.239 -0.745 1.00 0.00 N ATOM 259 CA PRO A 40 -2.676 -0.083 -1.191 1.00 0.00 C ATOM 260 C PRO A 40 -1.698 -1.189 -0.735 1.00 0.00 C ATOM 261 O PRO A 40 -0.613 -0.909 -0.219 1.00 0.00 O ATOM 262 CB PRO A 40 -2.751 0.033 -2.718 1.00 0.00 C ATOM 263 CG PRO A 40 -1.627 1.015 -3.048 1.00 0.00 C ATOM 264 CD PRO A 40 -1.632 1.973 -1.858 1.00 0.00 C ATOM 0 HA PRO A 40 -3.637 -0.366 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.599 -0.931 -3.203 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.721 0.406 -3.047 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.668 0.508 -3.151 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.813 1.538 -3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.620 2.295 -1.614 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.207 2.871 -2.084 1.00 0.00 H new ATOM 272 N LYS A 41 -2.054 -2.456 -0.986 1.00 0.00 N ATOM 273 CA LYS A 41 -1.314 -3.690 -0.629 1.00 0.00 C ATOM 274 C LYS A 41 0.142 -3.762 -1.122 1.00 0.00 C ATOM 275 O LYS A 41 0.916 -4.589 -0.641 1.00 0.00 O ATOM 276 CB LYS A 41 -2.152 -4.896 -1.103 1.00 0.00 C ATOM 277 CG LYS A 41 -1.779 -6.217 -0.411 1.00 0.00 C ATOM 278 CD LYS A 41 -2.746 -7.340 -0.812 1.00 0.00 C ATOM 279 CE LYS A 41 -2.346 -8.645 -0.112 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.242 -9.769 -0.494 1.00 0.00 N ATOM 0 H LYS A 41 -2.923 -2.668 -1.476 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.194 -3.695 0.454 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.207 -4.687 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.028 -5.012 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.760 -6.497 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.799 -6.084 0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.766 -7.068 -0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.730 -7.477 -1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.317 -8.896 -0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.379 -8.504 0.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.942 -10.635 -0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.220 -9.540 -0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.191 -9.920 -1.522 1.00 0.00 H new ATOM 294 N VAL A 42 0.543 -2.864 -2.021 1.00 0.00 N ATOM 295 CA VAL A 42 1.940 -2.597 -2.413 1.00 0.00 C ATOM 296 C VAL A 42 2.837 -2.239 -1.212 1.00 0.00 C ATOM 297 O VAL A 42 3.998 -2.642 -1.176 1.00 0.00 O ATOM 298 CB VAL A 42 1.963 -1.452 -3.452 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.374 -1.133 -3.951 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.112 -1.788 -4.688 1.00 0.00 C ATOM 0 H VAL A 42 -0.121 -2.273 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 42 2.345 -3.513 -2.844 1.00 0.00 H new ATOM 0 HB VAL A 42 1.556 -0.589 -2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.328 -0.322 -4.678 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.998 -0.832 -3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.802 -2.018 -4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.154 -0.959 -5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.500 -2.689 -5.163 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.079 -1.954 -4.384 1.00 0.00 H new ATOM 310 N CYS A 43 2.305 -1.504 -0.227 1.00 0.00 N ATOM 311 CA CYS A 43 3.052 -0.893 0.880 1.00 0.00 C ATOM 312 C CYS A 43 2.178 -0.802 2.157 1.00 0.00 C ATOM 313 O CYS A 43 1.266 -1.604 2.366 1.00 0.00 O ATOM 314 CB CYS A 43 3.550 0.474 0.362 1.00 0.00 C ATOM 315 SG CYS A 43 4.799 1.209 1.456 1.00 0.00 S ATOM 0 H CYS A 43 1.305 -1.311 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 43 3.908 -1.496 1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.971 0.351 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.704 1.155 0.270 1.00 0.00 H new ATOM 320 N PHE A 44 2.480 0.160 3.026 1.00 0.00 N ATOM 321 CA PHE A 44 1.688 0.572 4.188 1.00 0.00 C ATOM 322 C PHE A 44 1.657 2.104 4.385 1.00 0.00 C ATOM 323 O PHE A 44 0.756 2.601 5.061 1.00 0.00 O ATOM 324 CB PHE A 44 2.222 -0.124 5.451 1.00 0.00 C ATOM 325 CG PHE A 44 3.503 0.478 6.008 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.751 0.157 5.440 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.440 1.391 7.079 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.924 0.751 5.938 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.615 1.985 7.575 1.00 0.00 C ATOM 330 CZ PHE A 44 5.857 1.667 7.003 1.00 0.00 C ATOM 0 H PHE A 44 3.336 0.707 2.934 1.00 0.00 H new ATOM 0 HA PHE A 44 0.658 0.266 4.003 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.453 -0.089 6.223 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.398 -1.176 5.224 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.807 -0.546 4.622 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.486 1.636 7.521 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.880 0.503 5.501 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.562 2.685 8.395 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.759 2.125 7.380 1.00 0.00 H new ATOM 340 N LYS A 45 2.611 2.857 3.799 1.00 0.00 N ATOM 341 CA LYS A 45 2.714 4.325 3.946 1.00 0.00 C ATOM 342 C LYS A 45 3.472 5.016 2.803 1.00 0.00 C ATOM 343 O LYS A 45 2.914 5.913 2.170 1.00 0.00 O ATOM 344 CB LYS A 45 3.381 4.626 5.306 1.00 0.00 C ATOM 345 CG LYS A 45 3.412 6.124 5.647 1.00 0.00 C ATOM 346 CD LYS A 45 4.046 6.348 7.027 1.00 0.00 C ATOM 347 CE LYS A 45 4.055 7.842 7.372 1.00 0.00 C ATOM 348 NZ LYS A 45 4.677 8.091 8.699 1.00 0.00 N ATOM 0 H LYS A 45 3.339 2.460 3.205 1.00 0.00 H new ATOM 0 HA LYS A 45 1.705 4.735 3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.846 4.092 6.092 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.401 4.241 5.296 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.978 6.664 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.399 6.527 5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.489 5.796 7.784 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.065 5.960 7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.601 8.390 6.604 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.034 8.223 7.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.667 9.111 8.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.141 7.587 9.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.659 7.749 8.692 1.00 0.00 H new ATOM 362 N CYS A 46 4.720 4.622 2.540 1.00 0.00 N ATOM 363 CA CYS A 46 5.639 5.319 1.632 1.00 0.00 C ATOM 364 C CYS A 46 5.374 5.086 0.128 1.00 0.00 C ATOM 365 O CYS A 46 5.598 6.004 -0.664 1.00 0.00 O ATOM 366 CB CYS A 46 7.087 5.000 2.048 1.00 0.00 C ATOM 367 SG CYS A 46 7.317 3.280 2.582 1.00 0.00 S ATOM 0 H CYS A 46 5.131 3.789 2.962 1.00 0.00 H new ATOM 0 HA CYS A 46 5.456 6.388 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.752 5.205 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.381 5.667 2.858 1.00 0.00 H new ATOM 372 N LYS A 47 4.822 3.923 -0.258 1.00 0.00 N ATOM 373 CA LYS A 47 4.201 3.588 -1.569 1.00 0.00 C ATOM 374 C LYS A 47 4.923 4.049 -2.859 1.00 0.00 C ATOM 375 O LYS A 47 4.280 4.230 -3.896 1.00 0.00 O ATOM 376 CB LYS A 47 2.697 3.950 -1.520 1.00 0.00 C ATOM 377 CG LYS A 47 2.413 5.451 -1.338 1.00 0.00 C ATOM 378 CD LYS A 47 0.911 5.747 -1.243 1.00 0.00 C ATOM 379 CE LYS A 47 0.674 7.174 -0.721 1.00 0.00 C ATOM 380 NZ LYS A 47 0.879 7.269 0.748 1.00 0.00 N ATOM 0 H LYS A 47 4.792 3.127 0.379 1.00 0.00 H new ATOM 0 HA LYS A 47 4.327 2.511 -1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.224 3.612 -2.442 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.230 3.402 -0.702 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.910 5.807 -0.435 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.839 6.004 -2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.449 5.631 -2.223 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.434 5.027 -0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.351 7.863 -1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.341 7.486 -0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.810 8.263 1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.151 6.710 1.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.820 6.900 0.992 1.00 0.00 H new ATOM 394 N GLN A 48 6.249 4.224 -2.830 1.00 0.00 N ATOM 395 CA GLN A 48 7.056 4.624 -3.999 1.00 0.00 C ATOM 396 C GLN A 48 7.117 3.518 -5.087 1.00 0.00 C ATOM 397 O GLN A 48 7.032 2.337 -4.733 1.00 0.00 O ATOM 398 CB GLN A 48 8.475 5.023 -3.546 1.00 0.00 C ATOM 399 CG GLN A 48 8.521 6.196 -2.552 1.00 0.00 C ATOM 400 CD GLN A 48 7.846 7.458 -3.092 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.344 8.127 -3.988 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.686 7.821 -2.590 1.00 0.00 N ATOM 0 H GLN A 48 6.804 4.091 -1.984 1.00 0.00 H new ATOM 0 HA GLN A 48 6.566 5.484 -4.456 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.954 4.157 -3.089 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.063 5.285 -4.425 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.034 5.898 -1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.560 6.420 -2.310 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.260 7.273 -1.843 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.213 8.651 -2.948 1.00 0.00 H new ATOM 411 N PRO A 49 7.314 3.856 -6.384 1.00 0.00 N ATOM 412 CA PRO A 49 7.143 2.955 -7.541 1.00 0.00 C ATOM 413 C PRO A 49 7.859 1.587 -7.565 1.00 0.00 C ATOM 414 O PRO A 49 7.444 0.718 -8.334 1.00 0.00 O ATOM 415 CB PRO A 49 7.568 3.773 -8.764 1.00 0.00 C ATOM 416 CG PRO A 49 7.222 5.201 -8.369 1.00 0.00 C ATOM 417 CD PRO A 49 7.529 5.220 -6.874 1.00 0.00 C ATOM 0 HA PRO A 49 6.100 2.640 -7.504 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.632 3.660 -8.973 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.032 3.463 -9.661 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.822 5.929 -8.915 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.177 5.435 -8.571 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.556 5.539 -6.694 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.880 5.925 -6.354 1.00 0.00 H new ATOM 425 N GLY A 50 8.913 1.373 -6.769 1.00 0.00 N ATOM 426 CA GLY A 50 9.657 0.097 -6.728 1.00 0.00 C ATOM 427 C GLY A 50 10.364 -0.242 -5.408 1.00 0.00 C ATOM 428 O GLY A 50 11.002 -1.290 -5.306 1.00 0.00 O ATOM 0 H GLY A 50 9.280 2.079 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.962 -0.710 -6.960 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.404 0.112 -7.521 1.00 0.00 H new ATOM 432 N HIS A 51 10.260 0.618 -4.387 1.00 0.00 N ATOM 433 CA HIS A 51 10.930 0.453 -3.086 1.00 0.00 C ATOM 434 C HIS A 51 10.484 -0.798 -2.297 1.00 0.00 C ATOM 435 O HIS A 51 11.230 -1.331 -1.473 1.00 0.00 O ATOM 436 CB HIS A 51 10.674 1.716 -2.244 1.00 0.00 C ATOM 437 CG HIS A 51 9.326 1.708 -1.557 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.082 1.664 -2.155 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.130 1.485 -0.222 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.171 1.403 -1.208 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.761 1.291 -0.009 1.00 0.00 N ATOM 0 H HIS A 51 9.696 1.466 -4.441 1.00 0.00 H new ATOM 0 HA HIS A 51 11.991 0.310 -3.289 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.458 1.809 -1.492 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.743 2.594 -2.886 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.890 1.806 -3.147 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.899 1.463 0.536 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.111 1.298 -1.385 1.00 0.00 H new ATOM 449 N PHE A 52 9.245 -1.252 -2.512 1.00 0.00 N ATOM 450 CA PHE A 52 8.572 -2.256 -1.686 1.00 0.00 C ATOM 451 C PHE A 52 9.295 -3.608 -1.697 1.00 0.00 C ATOM 452 O PHE A 52 9.507 -4.190 -0.633 1.00 0.00 O ATOM 453 CB PHE A 52 7.102 -2.367 -2.119 1.00 0.00 C ATOM 454 CG PHE A 52 6.856 -2.399 -3.619 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.878 -3.615 -4.324 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.604 -1.196 -4.313 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.663 -3.629 -5.715 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.377 -1.214 -5.699 1.00 0.00 C ATOM 459 CZ PHE A 52 6.412 -2.429 -6.402 1.00 0.00 C ATOM 0 H PHE A 52 8.669 -0.922 -3.286 1.00 0.00 H new ATOM 0 HA PHE A 52 8.603 -1.929 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.681 -3.272 -1.681 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.554 -1.524 -1.698 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.060 -4.540 -3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.586 -0.259 -3.777 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.691 -4.564 -6.255 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.175 -0.292 -6.225 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.246 -2.441 -7.469 1.00 0.00 H new ATOM 469 N SER A 53 9.779 -4.050 -2.860 1.00 0.00 N ATOM 470 CA SER A 53 10.544 -5.297 -3.050 1.00 0.00 C ATOM 471 C SER A 53 11.899 -5.349 -2.319 1.00 0.00 C ATOM 472 O SER A 53 12.565 -6.388 -2.344 1.00 0.00 O ATOM 473 CB SER A 53 10.776 -5.538 -4.549 1.00 0.00 C ATOM 474 OG SER A 53 9.539 -5.574 -5.245 1.00 0.00 O ATOM 0 H SER A 53 9.647 -3.535 -3.730 1.00 0.00 H new ATOM 0 HA SER A 53 9.931 -6.080 -2.604 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.406 -4.748 -4.957 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.309 -6.478 -4.694 1.00 0.00 H new ATOM 0 HG SER A 53 9.083 -4.712 -5.147 1.00 0.00 H new ATOM 480 N LYS A 54 12.312 -4.257 -1.656 1.00 0.00 N ATOM 481 CA LYS A 54 13.558 -4.135 -0.878 1.00 0.00 C ATOM 482 C LYS A 54 13.385 -3.446 0.491 1.00 0.00 C ATOM 483 O LYS A 54 14.388 -3.112 1.128 1.00 0.00 O ATOM 484 CB LYS A 54 14.640 -3.458 -1.747 1.00 0.00 C ATOM 485 CG LYS A 54 14.266 -2.035 -2.208 1.00 0.00 C ATOM 486 CD LYS A 54 15.433 -1.292 -2.871 1.00 0.00 C ATOM 487 CE LYS A 54 16.475 -0.853 -1.833 1.00 0.00 C ATOM 488 NZ LYS A 54 17.597 -0.109 -2.463 1.00 0.00 N ATOM 0 H LYS A 54 11.764 -3.397 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 54 13.881 -5.144 -0.623 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.571 -3.414 -1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 54 14.828 -4.077 -2.624 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.434 -2.094 -2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.918 -1.461 -1.349 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.904 -1.938 -3.612 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.056 -0.419 -3.403 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.998 -0.224 -1.081 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.865 -1.729 -1.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 18.281 0.172 -1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 18.068 -0.718 -3.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.228 0.740 -2.936 1.00 0.00 H new ATOM 502 N GLN A 55 12.147 -3.225 0.954 1.00 0.00 N ATOM 503 CA GLN A 55 11.873 -2.581 2.251 1.00 0.00 C ATOM 504 C GLN A 55 10.557 -3.040 2.911 1.00 0.00 C ATOM 505 O GLN A 55 10.580 -3.501 4.055 1.00 0.00 O ATOM 506 CB GLN A 55 11.874 -1.051 2.056 1.00 0.00 C ATOM 507 CG GLN A 55 11.839 -0.296 3.395 1.00 0.00 C ATOM 508 CD GLN A 55 11.725 1.212 3.191 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.704 1.924 2.998 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.528 1.755 3.226 1.00 0.00 N ATOM 0 H GLN A 55 11.305 -3.487 0.441 1.00 0.00 H new ATOM 0 HA GLN A 55 12.663 -2.886 2.937 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.764 -0.758 1.498 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.012 -0.762 1.455 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.995 -0.648 3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.743 -0.519 3.962 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.707 1.171 3.386 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.420 2.761 3.093 1.00 0.00 H new ATOM 519 N CYS A 56 9.424 -2.913 2.209 1.00 0.00 N ATOM 520 CA CYS A 56 8.080 -3.013 2.800 1.00 0.00 C ATOM 521 C CYS A 56 7.352 -4.336 2.480 1.00 0.00 C ATOM 522 O CYS A 56 6.387 -4.691 3.164 1.00 0.00 O ATOM 523 CB CYS A 56 7.255 -1.799 2.341 1.00 0.00 C ATOM 524 SG CYS A 56 8.040 -0.266 2.913 1.00 0.00 S ATOM 0 H CYS A 56 9.412 -2.736 1.205 1.00 0.00 H new ATOM 0 HA CYS A 56 8.193 -3.013 3.884 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.175 -1.793 1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.241 -1.867 2.735 1.00 0.00 H new ATOM 529 N ARG A 57 7.805 -5.068 1.457 1.00 0.00 N ATOM 530 CA ARG A 57 7.218 -6.328 0.958 1.00 0.00 C ATOM 531 C ARG A 57 8.276 -7.386 0.579 1.00 0.00 C ATOM 532 O ARG A 57 7.922 -8.456 0.076 1.00 0.00 O ATOM 533 CB ARG A 57 6.289 -6.004 -0.236 1.00 0.00 C ATOM 534 CG ARG A 57 4.970 -6.800 -0.214 1.00 0.00 C ATOM 535 CD ARG A 57 3.778 -5.982 0.311 1.00 0.00 C ATOM 536 NE ARG A 57 4.037 -5.359 1.625 1.00 0.00 N ATOM 537 CZ ARG A 57 3.242 -4.534 2.279 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.046 -4.247 1.871 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.660 -3.962 3.368 1.00 0.00 N ATOM 0 H ARG A 57 8.630 -4.790 0.925 1.00 0.00 H new ATOM 0 HA ARG A 57 6.643 -6.777 1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.062 -4.938 -0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.817 -6.214 -1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.747 -7.149 -1.222 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.098 -7.685 0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.533 -5.204 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.906 -6.631 0.389 1.00 0.00 H new ATOM 0 HE ARG A 57 4.923 -5.591 2.074 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.686 -4.665 1.013 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.465 -3.603 2.408 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.600 -4.151 3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.048 -3.324 3.876 1.00 0.00 H new ATOM 553 N SER A 58 9.559 -7.086 0.814 1.00 0.00 N ATOM 554 CA SER A 58 10.727 -7.975 0.657 1.00 0.00 C ATOM 555 C SER A 58 10.621 -9.289 1.447 1.00 0.00 C ATOM 556 O SER A 58 10.218 -9.261 2.634 1.00 0.00 O ATOM 557 CB SER A 58 12.010 -7.219 1.020 1.00 0.00 C ATOM 558 OG SER A 58 11.849 -6.479 2.222 1.00 0.00 O ATOM 559 OXT SER A 58 10.964 -10.348 0.874 1.00 0.00 O ATOM 0 H SER A 58 9.831 -6.159 1.140 1.00 0.00 H new ATOM 0 HA SER A 58 10.755 -8.269 -0.392 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.832 -7.926 1.133 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.279 -6.544 0.208 1.00 0.00 H new ATOM 0 HG SER A 58 12.683 -6.008 2.431 1.00 0.00 H new TER 565 SER A 58 HETATM 566 ZN ZN A1059 -8.283 0.462 3.781 1.00 0.00 ZN HETATM 567 ZN ZN A1060 6.932 1.266 1.875 1.00 0.00 ZN