USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=17 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 105:sc= 3.98 USER MOD Set 1.2: A 46 CYS SG : rot 53:sc= 1.38 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.25 K(o=10,f=-0.17!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.03 K(o=10,f=8) USER MOD Set 1.5: A 56 CYS SG : rot 132:sc= 1.66 USER MOD Set 2.1: A 24 CYS SG : rot 40:sc= 1.83 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.564 K(o=2.7,f=1.5) USER MOD Set 2.3: A 27 CYS SG : rot 88:sc= 0.933 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.925 K(o=2.7,f=2.1) USER MOD Set 2.5: A 37 CYS SG : rot 117:sc= 0.275 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0123 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -0.129 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0123 USER MOD Single : A 36 GLN : amide:sc= 0.732 K(o=0.73,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 136:sc= 0.215 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 172:sc= 1.82 (180deg=1.69) USER MOD Single : A 48 GLN : amide:sc= 0.866 K(o=0.87,f=-0.07) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -167:sc= 0.573 (180deg=0.512) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.046 -0.105 -6.258 1.00 0.00 N ATOM 2 CA GLN A 22 -6.108 -1.202 -5.909 1.00 0.00 C ATOM 3 C GLN A 22 -6.312 -1.605 -4.446 1.00 0.00 C ATOM 4 O GLN A 22 -6.426 -0.736 -3.588 1.00 0.00 O ATOM 5 CB GLN A 22 -4.644 -0.800 -6.184 1.00 0.00 C ATOM 6 CG GLN A 22 -3.668 -1.981 -6.036 1.00 0.00 C ATOM 7 CD GLN A 22 -2.233 -1.614 -6.412 1.00 0.00 C ATOM 8 OE1 GLN A 22 -1.744 -0.523 -6.159 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.495 -2.507 -7.032 1.00 0.00 N ATOM 0 HA GLN A 22 -6.323 -2.062 -6.543 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.566 -0.393 -7.192 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.354 -0.005 -5.496 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.689 -2.337 -5.006 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.004 -2.805 -6.665 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.883 -3.424 -7.253 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.534 -2.283 -7.292 1.00 0.00 H new ATOM 20 N THR A 23 -6.384 -2.909 -4.157 1.00 0.00 N ATOM 21 CA THR A 23 -6.719 -3.471 -2.832 1.00 0.00 C ATOM 22 C THR A 23 -5.926 -2.858 -1.672 1.00 0.00 C ATOM 23 O THR A 23 -4.704 -2.727 -1.750 1.00 0.00 O ATOM 24 CB THR A 23 -6.538 -5.000 -2.849 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.180 -5.525 -3.993 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.165 -5.692 -1.638 1.00 0.00 C ATOM 0 H THR A 23 -6.206 -3.630 -4.857 1.00 0.00 H new ATOM 0 HA THR A 23 -7.762 -3.213 -2.649 1.00 0.00 H new ATOM 0 HB THR A 23 -5.464 -5.185 -2.842 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.068 -6.498 -4.013 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.003 -6.768 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.704 -5.315 -0.725 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.235 -5.487 -1.615 1.00 0.00 H new ATOM 34 N CYS A 24 -6.630 -2.501 -0.593 1.00 0.00 N ATOM 35 CA CYS A 24 -6.090 -1.899 0.630 1.00 0.00 C ATOM 36 C CYS A 24 -4.949 -2.704 1.285 1.00 0.00 C ATOM 37 O CYS A 24 -4.959 -3.937 1.266 1.00 0.00 O ATOM 38 CB CYS A 24 -7.256 -1.785 1.615 1.00 0.00 C ATOM 39 SG CYS A 24 -6.792 -0.711 2.994 1.00 0.00 S ATOM 0 H CYS A 24 -7.641 -2.630 -0.547 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.652 -0.936 0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.134 -1.383 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.527 -2.773 1.987 1.00 0.00 H new ATOM 0 HG CYS A 24 -6.104 0.297 2.546 1.00 0.00 H new ATOM 44 N TYR A 25 -4.032 -2.009 1.968 1.00 0.00 N ATOM 45 CA TYR A 25 -3.066 -2.632 2.882 1.00 0.00 C ATOM 46 C TYR A 25 -3.703 -3.368 4.080 1.00 0.00 C ATOM 47 O TYR A 25 -3.073 -4.260 4.655 1.00 0.00 O ATOM 48 CB TYR A 25 -2.025 -1.603 3.355 1.00 0.00 C ATOM 49 CG TYR A 25 -2.394 -0.787 4.586 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.504 0.084 4.577 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.633 -0.930 5.765 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.870 0.780 5.747 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.978 -0.217 6.928 1.00 0.00 C ATOM 54 CZ TYR A 25 -3.105 0.631 6.926 1.00 0.00 C ATOM 55 OH TYR A 25 -3.464 1.281 8.067 1.00 0.00 O ATOM 0 H TYR A 25 -3.938 -0.995 1.903 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.570 -3.409 2.301 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.093 -2.129 3.560 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.828 -0.914 2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.075 0.218 3.670 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.779 -1.592 5.775 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.735 1.427 5.742 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.380 -0.319 7.822 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.828 1.065 8.781 1.00 0.00 H new ATOM 65 N ASN A 26 -4.950 -3.030 4.432 1.00 0.00 N ATOM 66 CA ASN A 26 -5.622 -3.451 5.668 1.00 0.00 C ATOM 67 C ASN A 26 -7.053 -3.977 5.435 1.00 0.00 C ATOM 68 O ASN A 26 -7.418 -5.030 5.961 1.00 0.00 O ATOM 69 CB ASN A 26 -5.630 -2.228 6.608 1.00 0.00 C ATOM 70 CG ASN A 26 -6.450 -2.453 7.868 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.986 -3.023 8.845 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.694 -2.023 7.888 1.00 0.00 N ATOM 0 H ASN A 26 -5.538 -2.437 3.846 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.081 -4.291 6.104 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.605 -1.984 6.887 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.028 -1.367 6.071 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.270 -2.165 8.718 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.082 -1.547 7.074 1.00 0.00 H new ATOM 79 N CYS A 27 -7.861 -3.247 4.661 1.00 0.00 N ATOM 80 CA CYS A 27 -9.311 -3.439 4.560 1.00 0.00 C ATOM 81 C CYS A 27 -9.739 -4.589 3.614 1.00 0.00 C ATOM 82 O CYS A 27 -10.917 -4.951 3.582 1.00 0.00 O ATOM 83 CB CYS A 27 -9.934 -2.102 4.129 1.00 0.00 C ATOM 84 SG CYS A 27 -9.432 -0.753 5.244 1.00 0.00 S ATOM 0 H CYS A 27 -7.517 -2.488 4.073 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.677 -3.747 5.539 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.629 -1.867 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.021 -2.189 4.125 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.313 -0.239 4.827 1.00 0.00 H new ATOM 89 N GLY A 28 -8.806 -5.155 2.835 1.00 0.00 N ATOM 90 CA GLY A 28 -9.061 -6.262 1.900 1.00 0.00 C ATOM 91 C GLY A 28 -10.096 -5.956 0.805 1.00 0.00 C ATOM 92 O GLY A 28 -10.843 -6.849 0.397 1.00 0.00 O ATOM 0 H GLY A 28 -7.833 -4.850 2.837 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.121 -6.541 1.424 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.400 -7.128 2.468 1.00 0.00 H new ATOM 96 N LYS A 29 -10.166 -4.696 0.347 1.00 0.00 N ATOM 97 CA LYS A 29 -11.209 -4.172 -0.555 1.00 0.00 C ATOM 98 C LYS A 29 -10.578 -3.482 -1.784 1.00 0.00 C ATOM 99 O LYS A 29 -9.849 -2.505 -1.585 1.00 0.00 O ATOM 100 CB LYS A 29 -12.100 -3.217 0.265 1.00 0.00 C ATOM 101 CG LYS A 29 -13.384 -2.761 -0.456 1.00 0.00 C ATOM 102 CD LYS A 29 -14.634 -3.566 -0.064 1.00 0.00 C ATOM 103 CE LYS A 29 -14.526 -5.062 -0.387 1.00 0.00 C ATOM 104 NZ LYS A 29 -15.763 -5.791 -0.003 1.00 0.00 N ATOM 0 H LYS A 29 -9.476 -3.989 0.602 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.822 -4.982 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.378 -3.710 1.197 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.516 -2.336 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.558 -1.708 -0.237 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.234 -2.842 -1.533 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.814 -3.445 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -15.500 -3.152 -0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.341 -5.193 -1.453 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.672 -5.489 0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.658 -6.799 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -15.925 -5.685 1.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.573 -5.399 -0.524 1.00 0.00 H new ATOM 118 N PRO A 30 -10.827 -3.951 -3.029 1.00 0.00 N ATOM 119 CA PRO A 30 -10.235 -3.416 -4.269 1.00 0.00 C ATOM 120 C PRO A 30 -10.347 -1.901 -4.500 1.00 0.00 C ATOM 121 O PRO A 30 -9.445 -1.305 -5.093 1.00 0.00 O ATOM 122 CB PRO A 30 -10.923 -4.173 -5.412 1.00 0.00 C ATOM 123 CG PRO A 30 -11.251 -5.522 -4.784 1.00 0.00 C ATOM 124 CD PRO A 30 -11.596 -5.152 -3.344 1.00 0.00 C ATOM 0 HA PRO A 30 -9.157 -3.567 -4.205 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.821 -3.658 -5.754 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.268 -4.279 -6.277 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.086 -6.010 -5.287 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.405 -6.207 -4.834 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.665 -4.968 -3.236 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.343 -5.965 -2.663 1.00 0.00 H new ATOM 132 N GLY A 31 -11.424 -1.265 -4.021 1.00 0.00 N ATOM 133 CA GLY A 31 -11.750 0.156 -4.231 1.00 0.00 C ATOM 134 C GLY A 31 -10.938 1.148 -3.388 1.00 0.00 C ATOM 135 O GLY A 31 -11.482 2.151 -2.919 1.00 0.00 O ATOM 0 H GLY A 31 -12.122 -1.744 -3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.602 0.394 -5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.808 0.304 -4.017 1.00 0.00 H new ATOM 139 N HIS A 32 -9.652 0.868 -3.163 1.00 0.00 N ATOM 140 CA HIS A 32 -8.741 1.693 -2.366 1.00 0.00 C ATOM 141 C HIS A 32 -7.692 2.429 -3.210 1.00 0.00 C ATOM 142 O HIS A 32 -7.351 2.043 -4.332 1.00 0.00 O ATOM 143 CB HIS A 32 -8.102 0.838 -1.261 1.00 0.00 C ATOM 144 CG HIS A 32 -8.957 0.756 -0.028 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.098 0.008 0.128 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.719 1.383 1.162 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.540 0.181 1.387 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.711 0.994 2.070 1.00 0.00 N ATOM 0 H HIS A 32 -9.202 0.035 -3.542 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.331 2.484 -1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -7.923 -0.167 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.131 1.257 -0.998 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.534 -0.576 -0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.905 2.062 1.367 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.434 -0.269 1.793 1.00 0.00 H new ATOM 156 N LEU A 33 -7.214 3.532 -2.631 1.00 0.00 N ATOM 157 CA LEU A 33 -6.305 4.541 -3.176 1.00 0.00 C ATOM 158 C LEU A 33 -5.577 5.224 -2.001 1.00 0.00 C ATOM 159 O LEU A 33 -5.985 5.072 -0.844 1.00 0.00 O ATOM 160 CB LEU A 33 -7.130 5.610 -3.936 1.00 0.00 C ATOM 161 CG LEU A 33 -7.823 5.168 -5.238 1.00 0.00 C ATOM 162 CD1 LEU A 33 -8.665 6.320 -5.785 1.00 0.00 C ATOM 163 CD2 LEU A 33 -6.816 4.764 -6.318 1.00 0.00 C ATOM 0 H LEU A 33 -7.481 3.763 -1.674 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.589 4.075 -3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.894 5.991 -3.259 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.468 6.443 -4.171 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.442 4.304 -4.996 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.155 6.007 -6.707 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.419 6.600 -5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.022 7.176 -5.989 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.350 4.460 -7.218 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.170 5.611 -6.548 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.210 3.933 -5.958 1.00 0.00 H new ATOM 175 N SER A 34 -4.585 6.066 -2.297 1.00 0.00 N ATOM 176 CA SER A 34 -3.928 6.979 -1.339 1.00 0.00 C ATOM 177 C SER A 34 -4.891 7.928 -0.597 1.00 0.00 C ATOM 178 O SER A 34 -4.547 8.469 0.456 1.00 0.00 O ATOM 179 CB SER A 34 -2.894 7.831 -2.084 1.00 0.00 C ATOM 180 OG SER A 34 -2.001 7.005 -2.814 1.00 0.00 O ATOM 0 H SER A 34 -4.199 6.139 -3.238 1.00 0.00 H new ATOM 0 HA SER A 34 -3.472 6.339 -0.584 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.401 8.517 -2.763 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.336 8.440 -1.373 1.00 0.00 H new ATOM 0 HG SER A 34 -1.349 7.565 -3.285 1.00 0.00 H new ATOM 186 N SER A 35 -6.096 8.139 -1.140 1.00 0.00 N ATOM 187 CA SER A 35 -7.191 8.934 -0.559 1.00 0.00 C ATOM 188 C SER A 35 -8.207 8.106 0.251 1.00 0.00 C ATOM 189 O SER A 35 -9.101 8.680 0.878 1.00 0.00 O ATOM 190 CB SER A 35 -7.918 9.667 -1.693 1.00 0.00 C ATOM 191 OG SER A 35 -8.362 8.741 -2.676 1.00 0.00 O ATOM 0 H SER A 35 -6.349 7.740 -2.044 1.00 0.00 H new ATOM 0 HA SER A 35 -6.738 9.630 0.147 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.769 10.218 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.251 10.399 -2.148 1.00 0.00 H new ATOM 0 HG SER A 35 -8.826 9.222 -3.393 1.00 0.00 H new ATOM 197 N GLN A 36 -8.075 6.773 0.271 1.00 0.00 N ATOM 198 CA GLN A 36 -8.986 5.841 0.956 1.00 0.00 C ATOM 199 C GLN A 36 -8.343 5.269 2.238 1.00 0.00 C ATOM 200 O GLN A 36 -8.986 5.271 3.290 1.00 0.00 O ATOM 201 CB GLN A 36 -9.376 4.724 -0.031 1.00 0.00 C ATOM 202 CG GLN A 36 -10.685 4.001 0.331 1.00 0.00 C ATOM 203 CD GLN A 36 -11.919 4.758 -0.156 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.417 5.676 0.484 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.460 4.410 -1.305 1.00 0.00 N ATOM 0 H GLN A 36 -7.308 6.297 -0.203 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.884 6.372 1.272 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.473 5.152 -1.029 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.569 3.993 -0.075 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.678 3.002 -0.105 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.741 3.876 1.412 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.056 3.647 -1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.283 4.903 -1.651 1.00 0.00 H new ATOM 214 N CYS A 37 -7.062 4.877 2.155 1.00 0.00 N ATOM 215 CA CYS A 37 -6.178 4.478 3.259 1.00 0.00 C ATOM 216 C CYS A 37 -4.734 4.967 3.006 1.00 0.00 C ATOM 217 O CYS A 37 -4.424 5.522 1.947 1.00 0.00 O ATOM 218 CB CYS A 37 -6.206 2.946 3.438 1.00 0.00 C ATOM 219 SG CYS A 37 -7.664 2.425 4.384 1.00 0.00 S ATOM 0 H CYS A 37 -6.586 4.827 1.254 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.539 4.943 4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.211 2.463 2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.301 2.620 3.950 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.422 1.679 3.637 1.00 0.00 H new ATOM 224 N ARG A 38 -3.838 4.737 3.979 1.00 0.00 N ATOM 225 CA ARG A 38 -2.415 5.122 3.923 1.00 0.00 C ATOM 226 C ARG A 38 -1.695 4.581 2.680 1.00 0.00 C ATOM 227 O ARG A 38 -0.864 5.290 2.111 1.00 0.00 O ATOM 228 CB ARG A 38 -1.670 4.660 5.193 1.00 0.00 C ATOM 229 CG ARG A 38 -1.963 5.431 6.495 1.00 0.00 C ATOM 230 CD ARG A 38 -3.289 5.090 7.195 1.00 0.00 C ATOM 231 NE ARG A 38 -4.426 5.891 6.693 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.702 5.731 7.001 1.00 0.00 C ATOM 233 NH1 ARG A 38 -6.106 4.799 7.815 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.606 6.513 6.488 1.00 0.00 N ATOM 0 H ARG A 38 -4.087 4.267 4.849 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.400 6.210 3.862 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.906 3.609 5.361 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.599 4.719 4.998 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.148 5.247 7.195 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.957 6.498 6.272 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.507 4.031 7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.181 5.254 8.267 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.203 6.644 6.042 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -5.430 4.163 8.238 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.099 4.705 8.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.332 7.255 5.844 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.589 6.384 6.730 1.00 0.00 H new ATOM 248 N ALA A 39 -2.020 3.361 2.245 1.00 0.00 N ATOM 249 CA ALA A 39 -1.516 2.745 1.014 1.00 0.00 C ATOM 250 C ALA A 39 -2.401 1.568 0.536 1.00 0.00 C ATOM 251 O ALA A 39 -3.130 0.977 1.341 1.00 0.00 O ATOM 252 CB ALA A 39 -0.089 2.237 1.285 1.00 0.00 C ATOM 0 H ALA A 39 -2.662 2.755 2.756 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.529 3.495 0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.310 1.773 0.383 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.547 3.074 1.574 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.111 1.503 2.091 1.00 0.00 H new ATOM 258 N PRO A 40 -2.299 1.161 -0.746 1.00 0.00 N ATOM 259 CA PRO A 40 -2.689 -0.178 -1.190 1.00 0.00 C ATOM 260 C PRO A 40 -1.687 -1.242 -0.699 1.00 0.00 C ATOM 261 O PRO A 40 -0.589 -0.916 -0.243 1.00 0.00 O ATOM 262 CB PRO A 40 -2.713 -0.083 -2.719 1.00 0.00 C ATOM 263 CG PRO A 40 -1.610 0.929 -3.023 1.00 0.00 C ATOM 264 CD PRO A 40 -1.689 1.902 -1.847 1.00 0.00 C ATOM 0 HA PRO A 40 -3.654 -0.485 -0.787 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.514 -1.048 -3.186 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.682 0.255 -3.086 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.632 0.451 -3.084 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.779 1.434 -3.974 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.698 2.262 -1.572 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.285 2.777 -2.105 1.00 0.00 H new ATOM 272 N LYS A 41 -2.037 -2.530 -0.835 1.00 0.00 N ATOM 273 CA LYS A 41 -1.290 -3.700 -0.317 1.00 0.00 C ATOM 274 C LYS A 41 0.167 -3.828 -0.783 1.00 0.00 C ATOM 275 O LYS A 41 0.945 -4.543 -0.153 1.00 0.00 O ATOM 276 CB LYS A 41 -2.106 -4.977 -0.618 1.00 0.00 C ATOM 277 CG LYS A 41 -1.740 -6.229 0.205 1.00 0.00 C ATOM 278 CD LYS A 41 -1.886 -6.021 1.721 1.00 0.00 C ATOM 279 CE LYS A 41 -1.711 -7.331 2.495 1.00 0.00 C ATOM 280 NZ LYS A 41 -1.811 -7.102 3.961 1.00 0.00 N ATOM 0 H LYS A 41 -2.886 -2.803 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.185 -3.548 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.161 -4.756 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.990 -5.216 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.376 -7.058 -0.104 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.712 -6.515 -0.019 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.146 -5.296 2.061 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.868 -5.600 1.937 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.472 -8.046 2.182 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.743 -7.771 2.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.402 -7.843 4.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.861 -7.130 4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.241 -6.172 4.139 1.00 0.00 H new ATOM 294 N VAL A 42 0.563 -3.104 -1.830 1.00 0.00 N ATOM 295 CA VAL A 42 1.962 -2.907 -2.265 1.00 0.00 C ATOM 296 C VAL A 42 2.872 -2.426 -1.118 1.00 0.00 C ATOM 297 O VAL A 42 4.047 -2.793 -1.068 1.00 0.00 O ATOM 298 CB VAL A 42 2.002 -1.897 -3.434 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.415 -1.668 -3.977 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.133 -2.362 -4.613 1.00 0.00 C ATOM 0 H VAL A 42 -0.103 -2.615 -2.428 1.00 0.00 H new ATOM 0 HA VAL A 42 2.345 -3.873 -2.593 1.00 0.00 H new ATOM 0 HB VAL A 42 1.620 -0.967 -3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.378 -0.949 -4.796 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.052 -1.280 -3.182 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.822 -2.611 -4.340 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.186 -1.627 -5.416 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.497 -3.323 -4.976 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.099 -2.466 -4.284 1.00 0.00 H new ATOM 310 N CYS A 43 2.321 -1.647 -0.181 1.00 0.00 N ATOM 311 CA CYS A 43 3.011 -1.021 0.945 1.00 0.00 C ATOM 312 C CYS A 43 2.073 -0.939 2.176 1.00 0.00 C ATOM 313 O CYS A 43 1.087 -1.670 2.284 1.00 0.00 O ATOM 314 CB CYS A 43 3.495 0.355 0.439 1.00 0.00 C ATOM 315 SG CYS A 43 4.703 1.102 1.565 1.00 0.00 S ATOM 0 H CYS A 43 1.325 -1.426 -0.191 1.00 0.00 H new ATOM 0 HA CYS A 43 3.869 -1.600 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.941 0.242 -0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.640 1.022 0.329 1.00 0.00 H new ATOM 0 HG CYS A 43 5.892 1.011 1.048 1.00 0.00 H new ATOM 320 N PHE A 44 2.392 -0.033 3.098 1.00 0.00 N ATOM 321 CA PHE A 44 1.573 0.414 4.228 1.00 0.00 C ATOM 322 C PHE A 44 1.612 1.946 4.426 1.00 0.00 C ATOM 323 O PHE A 44 0.816 2.479 5.201 1.00 0.00 O ATOM 324 CB PHE A 44 2.039 -0.306 5.505 1.00 0.00 C ATOM 325 CG PHE A 44 3.383 0.165 6.040 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.584 -0.322 5.488 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.433 1.113 7.082 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.822 0.139 5.969 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.671 1.573 7.565 1.00 0.00 C ATOM 330 CZ PHE A 44 5.866 1.088 7.007 1.00 0.00 C ATOM 0 H PHE A 44 3.294 0.443 3.075 1.00 0.00 H new ATOM 0 HA PHE A 44 0.536 0.159 4.009 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.285 -0.168 6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.097 -1.376 5.303 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.554 -1.052 4.693 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.516 1.488 7.512 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.740 -0.236 5.541 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.703 2.299 8.364 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.817 1.443 7.375 1.00 0.00 H new ATOM 340 N LYS A 45 2.530 2.660 3.745 1.00 0.00 N ATOM 341 CA LYS A 45 2.801 4.099 3.941 1.00 0.00 C ATOM 342 C LYS A 45 3.492 4.745 2.730 1.00 0.00 C ATOM 343 O LYS A 45 2.926 5.650 2.110 1.00 0.00 O ATOM 344 CB LYS A 45 3.675 4.230 5.209 1.00 0.00 C ATOM 345 CG LYS A 45 4.110 5.670 5.538 1.00 0.00 C ATOM 346 CD LYS A 45 5.020 5.738 6.774 1.00 0.00 C ATOM 347 CE LYS A 45 6.369 5.039 6.537 1.00 0.00 C ATOM 348 NZ LYS A 45 7.282 5.197 7.700 1.00 0.00 N ATOM 0 H LYS A 45 3.119 2.242 3.025 1.00 0.00 H new ATOM 0 HA LYS A 45 1.857 4.631 4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.123 3.827 6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.566 3.614 5.086 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.633 6.093 4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.226 6.284 5.707 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.194 6.781 7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.515 5.274 7.621 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.201 3.979 6.347 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.841 5.451 5.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.181 4.713 7.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.462 6.208 7.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.842 4.781 8.546 1.00 0.00 H new ATOM 362 N CYS A 46 4.705 4.293 2.411 1.00 0.00 N ATOM 363 CA CYS A 46 5.644 4.924 1.480 1.00 0.00 C ATOM 364 C CYS A 46 5.228 4.813 -0.001 1.00 0.00 C ATOM 365 O CYS A 46 5.383 5.780 -0.748 1.00 0.00 O ATOM 366 CB CYS A 46 7.070 4.369 1.718 1.00 0.00 C ATOM 367 SG CYS A 46 7.190 3.059 2.984 1.00 0.00 S ATOM 0 H CYS A 46 5.079 3.434 2.814 1.00 0.00 H new ATOM 0 HA CYS A 46 5.631 5.993 1.692 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.453 3.978 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.720 5.194 2.008 1.00 0.00 H new ATOM 0 HG CYS A 46 6.345 2.111 2.709 1.00 0.00 H new ATOM 372 N LYS A 47 4.659 3.663 -0.406 1.00 0.00 N ATOM 373 CA LYS A 47 4.011 3.359 -1.709 1.00 0.00 C ATOM 374 C LYS A 47 4.712 3.844 -3.002 1.00 0.00 C ATOM 375 O LYS A 47 4.062 3.986 -4.039 1.00 0.00 O ATOM 376 CB LYS A 47 2.510 3.726 -1.625 1.00 0.00 C ATOM 377 CG LYS A 47 2.239 5.223 -1.402 1.00 0.00 C ATOM 378 CD LYS A 47 0.743 5.516 -1.239 1.00 0.00 C ATOM 379 CE LYS A 47 0.527 6.942 -0.714 1.00 0.00 C ATOM 380 NZ LYS A 47 0.840 7.056 0.736 1.00 0.00 N ATOM 0 H LYS A 47 4.635 2.853 0.214 1.00 0.00 H new ATOM 0 HA LYS A 47 4.127 2.284 -1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.019 3.413 -2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.054 3.161 -0.812 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.774 5.560 -0.514 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.630 5.792 -2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.236 5.394 -2.196 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.299 4.798 -0.550 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.155 7.634 -1.276 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.508 7.239 -0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.812 8.056 1.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.138 6.521 1.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.789 6.671 0.918 1.00 0.00 H new ATOM 394 N GLN A 48 6.030 4.070 -2.975 1.00 0.00 N ATOM 395 CA GLN A 48 6.824 4.466 -4.152 1.00 0.00 C ATOM 396 C GLN A 48 6.962 3.314 -5.182 1.00 0.00 C ATOM 397 O GLN A 48 6.980 2.150 -4.764 1.00 0.00 O ATOM 398 CB GLN A 48 8.216 4.960 -3.712 1.00 0.00 C ATOM 399 CG GLN A 48 8.201 6.152 -2.741 1.00 0.00 C ATOM 400 CD GLN A 48 7.422 7.351 -3.282 1.00 0.00 C ATOM 401 OE1 GLN A 48 7.837 8.030 -4.212 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.262 7.649 -2.739 1.00 0.00 N ATOM 0 H GLN A 48 6.587 3.983 -2.125 1.00 0.00 H new ATOM 0 HA GLN A 48 6.291 5.278 -4.646 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.747 4.133 -3.241 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.784 5.240 -4.599 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.762 5.837 -1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.226 6.456 -2.531 1.00 0.00 H new ATOM 0 HE21 GLN A 48 5.904 7.092 -1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.720 8.437 -3.093 1.00 0.00 H new ATOM 411 N PRO A 49 7.114 3.599 -6.498 1.00 0.00 N ATOM 412 CA PRO A 49 7.017 2.625 -7.603 1.00 0.00 C ATOM 413 C PRO A 49 7.857 1.332 -7.554 1.00 0.00 C ATOM 414 O PRO A 49 7.510 0.372 -8.245 1.00 0.00 O ATOM 415 CB PRO A 49 7.366 3.409 -8.872 1.00 0.00 C ATOM 416 CG PRO A 49 6.902 4.822 -8.550 1.00 0.00 C ATOM 417 CD PRO A 49 7.207 4.947 -7.060 1.00 0.00 C ATOM 0 HA PRO A 49 6.006 2.223 -7.545 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.435 3.375 -9.084 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.854 3.007 -9.747 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.439 5.567 -9.137 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.841 4.956 -8.758 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.201 5.365 -6.902 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.499 5.618 -6.575 1.00 0.00 H new ATOM 425 N GLY A 50 8.948 1.279 -6.780 1.00 0.00 N ATOM 426 CA GLY A 50 9.828 0.096 -6.684 1.00 0.00 C ATOM 427 C GLY A 50 10.579 -0.070 -5.358 1.00 0.00 C ATOM 428 O GLY A 50 11.493 -0.895 -5.263 1.00 0.00 O ATOM 0 H GLY A 50 9.252 2.059 -6.197 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.225 -0.796 -6.853 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.559 0.144 -7.491 1.00 0.00 H new ATOM 432 N HIS A 51 10.228 0.705 -4.327 1.00 0.00 N ATOM 433 CA HIS A 51 10.866 0.633 -3.003 1.00 0.00 C ATOM 434 C HIS A 51 10.496 -0.643 -2.219 1.00 0.00 C ATOM 435 O HIS A 51 11.272 -1.114 -1.387 1.00 0.00 O ATOM 436 CB HIS A 51 10.487 1.883 -2.191 1.00 0.00 C ATOM 437 CG HIS A 51 9.146 1.778 -1.499 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.908 1.625 -2.090 1.00 0.00 N ATOM 439 CD2 HIS A 51 8.970 1.595 -0.153 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.021 1.334 -1.126 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.619 1.320 0.075 1.00 0.00 N ATOM 0 H HIS A 51 9.489 1.405 -4.385 1.00 0.00 H new ATOM 0 HA HIS A 51 11.943 0.593 -3.163 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.258 2.066 -1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.476 2.747 -2.856 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.703 1.717 -3.085 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.741 1.653 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.972 1.138 -1.294 1.00 0.00 H new ATOM 449 N PHE A 52 9.304 -1.199 -2.458 1.00 0.00 N ATOM 450 CA PHE A 52 8.720 -2.261 -1.636 1.00 0.00 C ATOM 451 C PHE A 52 9.550 -3.549 -1.683 1.00 0.00 C ATOM 452 O PHE A 52 9.886 -4.085 -0.629 1.00 0.00 O ATOM 453 CB PHE A 52 7.249 -2.482 -2.022 1.00 0.00 C ATOM 454 CG PHE A 52 6.976 -2.682 -3.503 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.714 -1.571 -4.329 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.971 -3.977 -4.057 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.460 -1.753 -5.699 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.721 -4.157 -5.429 1.00 0.00 C ATOM 459 CZ PHE A 52 6.468 -3.045 -6.252 1.00 0.00 C ATOM 0 H PHE A 52 8.710 -0.919 -3.239 1.00 0.00 H new ATOM 0 HA PHE A 52 8.741 -1.941 -0.594 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.879 -3.354 -1.483 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.670 -1.625 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.708 -0.576 -3.908 1.00 0.00 H new ATOM 0 HD2 PHE A 52 7.160 -4.833 -3.427 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.258 -0.899 -6.328 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.723 -5.151 -5.851 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.280 -3.184 -7.306 1.00 0.00 H new ATOM 469 N SER A 53 10.006 -3.973 -2.863 1.00 0.00 N ATOM 470 CA SER A 53 10.882 -5.146 -3.068 1.00 0.00 C ATOM 471 C SER A 53 12.243 -5.082 -2.343 1.00 0.00 C ATOM 472 O SER A 53 12.993 -6.061 -2.364 1.00 0.00 O ATOM 473 CB SER A 53 11.128 -5.352 -4.568 1.00 0.00 C ATOM 474 OG SER A 53 9.898 -5.454 -5.269 1.00 0.00 O ATOM 0 H SER A 53 9.773 -3.499 -3.736 1.00 0.00 H new ATOM 0 HA SER A 53 10.344 -5.985 -2.626 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.710 -4.520 -4.964 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.717 -6.256 -4.724 1.00 0.00 H new ATOM 0 HG SER A 53 10.076 -5.583 -6.224 1.00 0.00 H new ATOM 480 N LYS A 54 12.569 -3.944 -1.711 1.00 0.00 N ATOM 481 CA LYS A 54 13.806 -3.688 -0.957 1.00 0.00 C ATOM 482 C LYS A 54 13.577 -2.977 0.394 1.00 0.00 C ATOM 483 O LYS A 54 14.540 -2.495 0.996 1.00 0.00 O ATOM 484 CB LYS A 54 14.807 -2.958 -1.878 1.00 0.00 C ATOM 485 CG LYS A 54 14.333 -1.570 -2.354 1.00 0.00 C ATOM 486 CD LYS A 54 15.358 -0.879 -3.269 1.00 0.00 C ATOM 487 CE LYS A 54 15.461 -1.515 -4.665 1.00 0.00 C ATOM 488 NZ LYS A 54 14.354 -1.095 -5.568 1.00 0.00 N ATOM 0 H LYS A 54 11.946 -3.137 -1.712 1.00 0.00 H new ATOM 0 HA LYS A 54 14.236 -4.645 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.753 -2.845 -1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.002 -3.582 -2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.388 -1.676 -2.887 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.141 -0.938 -1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.087 0.171 -3.376 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.337 -0.909 -2.792 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.416 -1.242 -5.115 1.00 0.00 H new ATOM 0 HE3 LYS A 54 15.453 -2.601 -4.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.340 -1.708 -6.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 13.447 -1.175 -5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 14.501 -0.108 -5.862 1.00 0.00 H new ATOM 502 N GLN A 55 12.331 -2.915 0.886 1.00 0.00 N ATOM 503 CA GLN A 55 11.997 -2.358 2.208 1.00 0.00 C ATOM 504 C GLN A 55 10.734 -2.979 2.844 1.00 0.00 C ATOM 505 O GLN A 55 10.793 -3.455 3.980 1.00 0.00 O ATOM 506 CB GLN A 55 11.833 -0.831 2.082 1.00 0.00 C ATOM 507 CG GLN A 55 11.784 -0.147 3.458 1.00 0.00 C ATOM 508 CD GLN A 55 11.424 1.330 3.341 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.267 2.205 3.187 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.152 1.657 3.407 1.00 0.00 N ATOM 0 H GLN A 55 11.517 -3.253 0.373 1.00 0.00 H new ATOM 0 HA GLN A 55 12.820 -2.607 2.878 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.661 -0.423 1.502 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.919 -0.608 1.532 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.052 -0.651 4.089 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.752 -0.248 3.949 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.445 0.933 3.535 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.872 2.635 3.330 1.00 0.00 H new ATOM 519 N CYS A 56 9.605 -2.985 2.122 1.00 0.00 N ATOM 520 CA CYS A 56 8.265 -3.303 2.649 1.00 0.00 C ATOM 521 C CYS A 56 7.743 -4.698 2.218 1.00 0.00 C ATOM 522 O CYS A 56 6.654 -5.119 2.625 1.00 0.00 O ATOM 523 CB CYS A 56 7.302 -2.176 2.230 1.00 0.00 C ATOM 524 SG CYS A 56 7.888 -0.563 2.829 1.00 0.00 S ATOM 0 H CYS A 56 9.595 -2.763 1.127 1.00 0.00 H new ATOM 0 HA CYS A 56 8.329 -3.360 3.736 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.213 -2.154 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.307 -2.376 2.628 1.00 0.00 H new ATOM 0 HG CYS A 56 7.848 0.301 1.859 1.00 0.00 H new ATOM 529 N ARG A 57 8.509 -5.405 1.377 1.00 0.00 N ATOM 530 CA ARG A 57 8.198 -6.715 0.777 1.00 0.00 C ATOM 531 C ARG A 57 9.460 -7.538 0.438 1.00 0.00 C ATOM 532 O ARG A 57 9.403 -8.446 -0.394 1.00 0.00 O ATOM 533 CB ARG A 57 7.309 -6.470 -0.467 1.00 0.00 C ATOM 534 CG ARG A 57 6.303 -7.595 -0.778 1.00 0.00 C ATOM 535 CD ARG A 57 5.384 -7.969 0.399 1.00 0.00 C ATOM 536 NE ARG A 57 4.815 -6.776 1.062 1.00 0.00 N ATOM 537 CZ ARG A 57 3.689 -6.157 0.768 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.873 -6.576 -0.152 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.347 -5.074 1.400 1.00 0.00 N ATOM 0 H ARG A 57 9.420 -5.058 1.077 1.00 0.00 H new ATOM 0 HA ARG A 57 7.661 -7.323 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.759 -5.540 -0.325 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.954 -6.329 -1.334 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.685 -7.290 -1.623 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.854 -8.483 -1.089 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.574 -8.604 0.039 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.947 -8.553 1.127 1.00 0.00 H new ATOM 0 HE ARG A 57 5.355 -6.388 1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 57 3.092 -7.419 -0.683 1.00 0.00 H new ATOM 0 HH12 ARG A 57 2.013 -6.062 -0.343 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.952 -4.697 2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.474 -4.601 1.166 1.00 0.00 H new ATOM 553 N SER A 58 10.599 -7.197 1.056 1.00 0.00 N ATOM 554 CA SER A 58 11.926 -7.829 0.891 1.00 0.00 C ATOM 555 C SER A 58 11.910 -9.361 0.996 1.00 0.00 C ATOM 556 O SER A 58 12.523 -10.021 0.125 1.00 0.00 O ATOM 557 CB SER A 58 12.903 -7.266 1.926 1.00 0.00 C ATOM 558 OG SER A 58 12.942 -5.850 1.833 1.00 0.00 O ATOM 559 OXT SER A 58 11.320 -9.899 1.962 1.00 0.00 O ATOM 0 H SER A 58 10.626 -6.428 1.725 1.00 0.00 H new ATOM 0 HA SER A 58 12.245 -7.589 -0.123 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.597 -7.565 2.928 1.00 0.00 H new ATOM 0 HB3 SER A 58 13.899 -7.678 1.761 1.00 0.00 H new ATOM 0 HG SER A 58 13.568 -5.496 2.499 1.00 0.00 H new