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 48:sc= 2.94 USER MOD Set 1.2: A 46 CYS SG : rot 49:sc= 1.34 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 1.43 K(o=8.9,f=0.56!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.26 K(o=8.9,f=6.7) USER MOD Set 1.5: A 56 CYS SG : rot 134:sc= 1.96 USER MOD Set 2.1: A 34 SER OG : rot -84:sc= 0.734 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 177:sc= 1.94 (180deg=1.08) USER MOD Set 3.1: A 24 CYS SG : rot 40:sc= 1.67 USER MOD Set 3.2: A 26 ASN : amide:sc= 0.685 K(o=3.4,f=2) USER MOD Set 3.3: A 27 CYS SG : rot 89:sc= 1.09 USER MOD Set 3.4: A 32 HIS : no HE2:sc= -0.719 K(o=3.4,f=1.6) USER MOD Set 3.5: A 37 CYS SG : rot 103:sc= 0.64 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.459 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.654 K(o=0.65,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 48 GLN : amide:sc= 0.93 K(o=0.93,f=-0.031) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -171:sc= 0.606 (180deg=0.549) USER MOD Single : A 58 SER OG : rot 180:sc= 0.00836 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.457 -0.258 -6.360 1.00 0.00 N ATOM 2 CA GLN A 22 -6.414 -1.251 -5.998 1.00 0.00 C ATOM 3 C GLN A 22 -6.557 -1.630 -4.524 1.00 0.00 C ATOM 4 O GLN A 22 -6.642 -0.744 -3.679 1.00 0.00 O ATOM 5 CB GLN A 22 -4.997 -0.720 -6.302 1.00 0.00 C ATOM 6 CG GLN A 22 -3.913 -1.799 -6.126 1.00 0.00 C ATOM 7 CD GLN A 22 -2.518 -1.301 -6.504 1.00 0.00 C ATOM 8 OE1 GLN A 22 -2.139 -0.163 -6.271 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.690 -2.133 -7.096 1.00 0.00 N ATOM 0 HA GLN A 22 -6.556 -2.143 -6.608 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.966 -0.341 -7.324 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.779 0.121 -5.644 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.906 -2.135 -5.089 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.164 -2.664 -6.740 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.985 -3.088 -7.300 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.752 -1.824 -7.351 1.00 0.00 H new ATOM 20 N THR A 23 -6.608 -2.927 -4.208 1.00 0.00 N ATOM 21 CA THR A 23 -6.881 -3.471 -2.862 1.00 0.00 C ATOM 22 C THR A 23 -6.031 -2.843 -1.749 1.00 0.00 C ATOM 23 O THR A 23 -4.832 -2.622 -1.923 1.00 0.00 O ATOM 24 CB THR A 23 -6.700 -5.000 -2.867 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.365 -5.538 -3.992 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.300 -5.686 -1.639 1.00 0.00 C ATOM 0 H THR A 23 -6.456 -3.658 -4.903 1.00 0.00 H new ATOM 0 HA THR A 23 -7.915 -3.211 -2.634 1.00 0.00 H new ATOM 0 HB THR A 23 -5.625 -5.180 -2.878 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.253 -6.512 -4.004 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.137 -6.762 -1.707 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.821 -5.303 -0.738 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.370 -5.483 -1.596 1.00 0.00 H new ATOM 34 N CYS A 24 -6.658 -2.572 -0.600 1.00 0.00 N ATOM 35 CA CYS A 24 -6.041 -1.999 0.599 1.00 0.00 C ATOM 36 C CYS A 24 -4.872 -2.835 1.163 1.00 0.00 C ATOM 37 O CYS A 24 -4.865 -4.064 1.067 1.00 0.00 O ATOM 38 CB CYS A 24 -7.149 -1.884 1.652 1.00 0.00 C ATOM 39 SG CYS A 24 -6.618 -0.795 2.997 1.00 0.00 S ATOM 0 H CYS A 24 -7.654 -2.754 -0.475 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.606 -1.035 0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.057 -1.493 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.390 -2.871 2.047 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.966 0.216 2.505 1.00 0.00 H new ATOM 44 N TYR A 25 -3.940 -2.171 1.854 1.00 0.00 N ATOM 45 CA TYR A 25 -2.948 -2.824 2.722 1.00 0.00 C ATOM 46 C TYR A 25 -3.546 -3.500 3.975 1.00 0.00 C ATOM 47 O TYR A 25 -2.873 -4.314 4.612 1.00 0.00 O ATOM 48 CB TYR A 25 -1.857 -1.818 3.129 1.00 0.00 C ATOM 49 CG TYR A 25 -2.151 -0.959 4.353 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.250 -0.080 4.372 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.328 -1.063 5.494 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.532 0.680 5.521 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.594 -0.286 6.641 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.701 0.588 6.657 1.00 0.00 C ATOM 55 OH TYR A 25 -2.987 1.336 7.758 1.00 0.00 O ATOM 0 H TYR A 25 -3.850 -1.155 1.828 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.517 -3.630 2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.935 -2.369 3.312 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.670 -1.156 2.284 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.880 0.011 3.500 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.488 -1.742 5.489 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.389 1.337 5.534 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.951 -0.360 7.506 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.322 1.159 8.456 1.00 0.00 H new ATOM 65 N ASN A 26 -4.796 -3.175 4.331 1.00 0.00 N ATOM 66 CA ASN A 26 -5.427 -3.536 5.606 1.00 0.00 C ATOM 67 C ASN A 26 -6.872 -4.046 5.448 1.00 0.00 C ATOM 68 O ASN A 26 -7.230 -5.079 6.016 1.00 0.00 O ATOM 69 CB ASN A 26 -5.379 -2.279 6.498 1.00 0.00 C ATOM 70 CG ASN A 26 -6.135 -2.452 7.805 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.624 -2.986 8.779 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.376 -2.017 7.871 1.00 0.00 N ATOM 0 H ASN A 26 -5.413 -2.638 3.722 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.883 -4.368 6.054 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.340 -2.033 6.715 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.798 -1.435 5.951 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.909 -2.126 8.734 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.804 -1.571 7.060 1.00 0.00 H new ATOM 79 N CYS A 27 -7.700 -3.326 4.686 1.00 0.00 N ATOM 80 CA CYS A 27 -9.154 -3.499 4.647 1.00 0.00 C ATOM 81 C CYS A 27 -9.642 -4.650 3.733 1.00 0.00 C ATOM 82 O CYS A 27 -10.828 -4.986 3.752 1.00 0.00 O ATOM 83 CB CYS A 27 -9.773 -2.155 4.225 1.00 0.00 C ATOM 84 SG CYS A 27 -9.204 -0.806 5.308 1.00 0.00 S ATOM 0 H CYS A 27 -7.369 -2.588 4.064 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.481 -3.794 5.644 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.504 -1.935 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.860 -2.223 4.264 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.113 -0.292 4.824 1.00 0.00 H new ATOM 89 N GLY A 28 -8.752 -5.246 2.926 1.00 0.00 N ATOM 90 CA GLY A 28 -9.070 -6.348 2.001 1.00 0.00 C ATOM 91 C GLY A 28 -10.141 -6.011 0.949 1.00 0.00 C ATOM 92 O GLY A 28 -10.929 -6.880 0.568 1.00 0.00 O ATOM 0 H GLY A 28 -7.770 -4.971 2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.157 -6.649 1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.407 -7.207 2.582 1.00 0.00 H new ATOM 96 N LYS A 29 -10.196 -4.745 0.505 1.00 0.00 N ATOM 97 CA LYS A 29 -11.286 -4.164 -0.302 1.00 0.00 C ATOM 98 C LYS A 29 -10.732 -3.525 -1.594 1.00 0.00 C ATOM 99 O LYS A 29 -9.999 -2.538 -1.484 1.00 0.00 O ATOM 100 CB LYS A 29 -12.027 -3.152 0.596 1.00 0.00 C ATOM 101 CG LYS A 29 -13.281 -2.515 -0.031 1.00 0.00 C ATOM 102 CD LYS A 29 -14.445 -3.488 -0.289 1.00 0.00 C ATOM 103 CE LYS A 29 -14.944 -4.149 1.006 1.00 0.00 C ATOM 104 NZ LYS A 29 -16.124 -5.018 0.762 1.00 0.00 N ATOM 0 H LYS A 29 -9.456 -4.072 0.704 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.986 -4.931 -0.634 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.317 -3.654 1.519 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.333 -2.357 0.870 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.632 -1.718 0.625 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.000 -2.050 -0.976 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.268 -2.951 -0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.124 -4.259 -0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.141 -4.741 1.445 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.204 -3.378 1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -16.431 -5.446 1.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.899 -4.448 0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.869 -5.769 0.090 1.00 0.00 H new ATOM 118 N PRO A 30 -11.038 -4.058 -2.800 1.00 0.00 N ATOM 119 CA PRO A 30 -10.505 -3.590 -4.093 1.00 0.00 C ATOM 120 C PRO A 30 -10.624 -2.088 -4.394 1.00 0.00 C ATOM 121 O PRO A 30 -9.742 -1.527 -5.049 1.00 0.00 O ATOM 122 CB PRO A 30 -11.243 -4.406 -5.159 1.00 0.00 C ATOM 123 CG PRO A 30 -11.531 -5.722 -4.448 1.00 0.00 C ATOM 124 CD PRO A 30 -11.812 -5.279 -3.015 1.00 0.00 C ATOM 0 HA PRO A 30 -9.425 -3.740 -4.075 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.160 -3.913 -5.481 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.631 -4.554 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.384 -6.240 -4.886 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.683 -6.404 -4.501 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.876 -5.095 -2.867 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.521 -6.053 -2.305 1.00 0.00 H new ATOM 132 N GLY A 31 -11.673 -1.421 -3.902 1.00 0.00 N ATOM 133 CA GLY A 31 -11.977 0.001 -4.145 1.00 0.00 C ATOM 134 C GLY A 31 -11.102 1.008 -3.381 1.00 0.00 C ATOM 135 O GLY A 31 -11.554 2.118 -3.085 1.00 0.00 O ATOM 0 H GLY A 31 -12.363 -1.870 -3.300 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.878 0.198 -5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.020 0.181 -3.883 1.00 0.00 H new ATOM 139 N HIS A 32 -9.874 0.628 -3.025 1.00 0.00 N ATOM 140 CA HIS A 32 -8.908 1.485 -2.338 1.00 0.00 C ATOM 141 C HIS A 32 -7.962 2.228 -3.294 1.00 0.00 C ATOM 142 O HIS A 32 -7.828 1.908 -4.478 1.00 0.00 O ATOM 143 CB HIS A 32 -8.161 0.671 -1.272 1.00 0.00 C ATOM 144 CG HIS A 32 -8.900 0.653 0.038 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.079 0.000 0.298 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.522 1.280 1.190 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.408 0.228 1.581 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.471 0.989 2.179 1.00 0.00 N ATOM 0 H HIS A 32 -9.515 -0.308 -3.211 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.463 2.279 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.023 -0.351 -1.626 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.167 1.093 -1.123 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.612 -0.561 -0.367 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.643 1.894 1.317 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.298 -0.146 2.065 1.00 0.00 H new ATOM 156 N LEU A 33 -7.335 3.268 -2.743 1.00 0.00 N ATOM 157 CA LEU A 33 -6.497 4.272 -3.401 1.00 0.00 C ATOM 158 C LEU A 33 -5.468 4.810 -2.390 1.00 0.00 C ATOM 159 O LEU A 33 -5.600 4.586 -1.184 1.00 0.00 O ATOM 160 CB LEU A 33 -7.391 5.444 -3.883 1.00 0.00 C ATOM 161 CG LEU A 33 -8.374 5.139 -5.031 1.00 0.00 C ATOM 162 CD1 LEU A 33 -9.248 6.366 -5.291 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.645 4.791 -6.332 1.00 0.00 C ATOM 0 H LEU A 33 -7.406 3.445 -1.741 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.983 3.824 -4.251 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.965 5.806 -3.031 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.741 6.260 -4.199 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.975 4.282 -4.726 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.944 6.152 -6.102 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.808 6.612 -4.389 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.617 7.210 -5.568 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.375 4.583 -7.114 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.019 5.631 -6.634 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.021 3.911 -6.175 1.00 0.00 H new ATOM 175 N SER A 34 -4.516 5.615 -2.873 1.00 0.00 N ATOM 176 CA SER A 34 -3.548 6.392 -2.071 1.00 0.00 C ATOM 177 C SER A 34 -4.180 7.330 -1.015 1.00 0.00 C ATOM 178 O SER A 34 -3.484 7.808 -0.115 1.00 0.00 O ATOM 179 CB SER A 34 -2.678 7.195 -3.046 1.00 0.00 C ATOM 180 OG SER A 34 -1.558 7.773 -2.400 1.00 0.00 O ATOM 0 H SER A 34 -4.388 5.753 -3.876 1.00 0.00 H new ATOM 0 HA SER A 34 -2.964 5.681 -1.487 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.337 6.543 -3.850 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.278 7.981 -3.505 1.00 0.00 H new ATOM 0 HG SER A 34 -1.821 8.622 -1.988 1.00 0.00 H new ATOM 186 N SER A 35 -5.492 7.578 -1.103 1.00 0.00 N ATOM 187 CA SER A 35 -6.283 8.442 -0.209 1.00 0.00 C ATOM 188 C SER A 35 -7.440 7.727 0.515 1.00 0.00 C ATOM 189 O SER A 35 -8.011 8.294 1.450 1.00 0.00 O ATOM 190 CB SER A 35 -6.838 9.615 -1.025 1.00 0.00 C ATOM 191 OG SER A 35 -7.617 9.128 -2.112 1.00 0.00 O ATOM 0 H SER A 35 -6.064 7.161 -1.837 1.00 0.00 H new ATOM 0 HA SER A 35 -5.606 8.777 0.577 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.448 10.255 -0.388 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.018 10.227 -1.400 1.00 0.00 H new ATOM 0 HG SER A 35 -7.969 9.884 -2.627 1.00 0.00 H new ATOM 197 N GLN A 36 -7.787 6.488 0.133 1.00 0.00 N ATOM 198 CA GLN A 36 -8.809 5.680 0.825 1.00 0.00 C ATOM 199 C GLN A 36 -8.269 5.124 2.162 1.00 0.00 C ATOM 200 O GLN A 36 -8.973 5.139 3.174 1.00 0.00 O ATOM 201 CB GLN A 36 -9.265 4.541 -0.104 1.00 0.00 C ATOM 202 CG GLN A 36 -10.609 3.908 0.303 1.00 0.00 C ATOM 203 CD GLN A 36 -11.806 4.714 -0.198 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.259 5.663 0.429 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.360 4.381 -1.347 1.00 0.00 N ATOM 0 H GLN A 36 -7.367 6.015 -0.667 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.664 6.313 1.063 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.348 4.925 -1.121 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.498 3.766 -0.117 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.665 2.894 -0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.656 3.829 1.389 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.993 3.593 -1.880 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.155 4.912 -1.703 1.00 0.00 H new ATOM 214 N CYS A 37 -6.990 4.725 2.156 1.00 0.00 N ATOM 215 CA CYS A 37 -6.129 4.428 3.305 1.00 0.00 C ATOM 216 C CYS A 37 -4.713 4.992 3.044 1.00 0.00 C ATOM 217 O CYS A 37 -4.449 5.557 1.979 1.00 0.00 O ATOM 218 CB CYS A 37 -6.085 2.908 3.556 1.00 0.00 C ATOM 219 SG CYS A 37 -7.490 2.369 4.569 1.00 0.00 S ATOM 0 H CYS A 37 -6.492 4.591 1.276 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.533 4.902 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.096 2.379 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.152 2.646 4.055 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.377 1.796 3.811 1.00 0.00 H new ATOM 224 N ARG A 38 -3.792 4.823 4.005 1.00 0.00 N ATOM 225 CA ARG A 38 -2.388 5.266 3.899 1.00 0.00 C ATOM 226 C ARG A 38 -1.692 4.747 2.633 1.00 0.00 C ATOM 227 O ARG A 38 -0.950 5.503 2.006 1.00 0.00 O ATOM 228 CB ARG A 38 -1.581 4.858 5.146 1.00 0.00 C ATOM 229 CG ARG A 38 -1.905 5.616 6.449 1.00 0.00 C ATOM 230 CD ARG A 38 -2.926 4.929 7.370 1.00 0.00 C ATOM 231 NE ARG A 38 -4.326 5.270 7.044 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.373 4.464 7.053 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.280 3.187 7.281 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.558 4.933 6.796 1.00 0.00 N ATOM 0 H ARG A 38 -4.002 4.368 4.893 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.419 6.353 3.831 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.738 3.794 5.322 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.522 4.992 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.979 5.762 7.005 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.281 6.606 6.191 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.797 3.849 7.303 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.721 5.211 8.403 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.505 6.239 6.782 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.369 2.767 7.464 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.118 2.606 7.277 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.680 5.924 6.587 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.366 4.310 6.803 1.00 0.00 H new ATOM 248 N ALA A 39 -1.958 3.500 2.233 1.00 0.00 N ATOM 249 CA ALA A 39 -1.475 2.892 0.988 1.00 0.00 C ATOM 250 C ALA A 39 -2.357 1.700 0.534 1.00 0.00 C ATOM 251 O ALA A 39 -3.031 1.083 1.365 1.00 0.00 O ATOM 252 CB ALA A 39 -0.035 2.406 1.222 1.00 0.00 C ATOM 0 H ALA A 39 -2.534 2.864 2.785 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.518 3.641 0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.348 1.949 0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.595 3.253 1.496 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.025 1.671 2.027 1.00 0.00 H new ATOM 258 N PRO A 40 -2.318 1.314 -0.758 1.00 0.00 N ATOM 259 CA PRO A 40 -2.774 0.000 -1.215 1.00 0.00 C ATOM 260 C PRO A 40 -1.790 -1.116 -0.801 1.00 0.00 C ATOM 261 O PRO A 40 -0.703 -0.848 -0.284 1.00 0.00 O ATOM 262 CB PRO A 40 -2.880 0.139 -2.739 1.00 0.00 C ATOM 263 CG PRO A 40 -1.767 1.131 -3.076 1.00 0.00 C ATOM 264 CD PRO A 40 -1.756 2.072 -1.871 1.00 0.00 C ATOM 0 HA PRO A 40 -3.726 -0.287 -0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.734 -0.817 -3.242 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.858 0.512 -3.042 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.807 0.630 -3.204 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.973 1.667 -4.003 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.742 2.403 -1.644 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.346 2.967 -2.070 1.00 0.00 H new ATOM 272 N LYS A 41 -2.143 -2.378 -1.085 1.00 0.00 N ATOM 273 CA LYS A 41 -1.399 -3.621 -0.763 1.00 0.00 C ATOM 274 C LYS A 41 0.066 -3.665 -1.233 1.00 0.00 C ATOM 275 O LYS A 41 0.840 -4.492 -0.751 1.00 0.00 O ATOM 276 CB LYS A 41 -2.222 -4.810 -1.308 1.00 0.00 C ATOM 277 CG LYS A 41 -1.814 -6.213 -0.824 1.00 0.00 C ATOM 278 CD LYS A 41 -1.868 -6.372 0.706 1.00 0.00 C ATOM 279 CE LYS A 41 -1.784 -7.840 1.150 1.00 0.00 C ATOM 280 NZ LYS A 41 -0.462 -8.457 0.851 1.00 0.00 N ATOM 0 H LYS A 41 -3.013 -2.579 -1.579 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.297 -3.670 0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.267 -4.650 -1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.162 -4.795 -2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.471 -6.952 -1.282 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.803 -6.428 -1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.047 -5.813 1.155 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.794 -5.935 1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.975 -7.903 2.221 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.568 -8.411 0.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.460 -9.447 1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.287 -8.424 -0.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.286 -7.932 1.347 1.00 0.00 H new ATOM 294 N VAL A 42 0.471 -2.752 -2.113 1.00 0.00 N ATOM 295 CA VAL A 42 1.866 -2.477 -2.505 1.00 0.00 C ATOM 296 C VAL A 42 2.768 -2.125 -1.304 1.00 0.00 C ATOM 297 O VAL A 42 3.929 -2.529 -1.277 1.00 0.00 O ATOM 298 CB VAL A 42 1.887 -1.325 -3.535 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.297 -0.996 -4.031 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.038 -1.655 -4.773 1.00 0.00 C ATOM 0 H VAL A 42 -0.192 -2.150 -2.601 1.00 0.00 H new ATOM 0 HA VAL A 42 2.269 -3.390 -2.943 1.00 0.00 H new ATOM 0 HB VAL A 42 1.478 -0.467 -3.002 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.248 -0.180 -4.752 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.919 -0.698 -3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.729 -1.876 -4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.078 -0.821 -5.474 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.429 -2.552 -5.253 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.005 -1.826 -4.471 1.00 0.00 H new ATOM 310 N CYS A 43 2.241 -1.397 -0.310 1.00 0.00 N ATOM 311 CA CYS A 43 2.999 -0.794 0.792 1.00 0.00 C ATOM 312 C CYS A 43 2.146 -0.724 2.085 1.00 0.00 C ATOM 313 O CYS A 43 1.243 -1.534 2.299 1.00 0.00 O ATOM 314 CB CYS A 43 3.488 0.583 0.287 1.00 0.00 C ATOM 315 SG CYS A 43 4.759 1.294 1.372 1.00 0.00 S ATOM 0 H CYS A 43 1.241 -1.206 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 43 3.862 -1.398 1.073 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.889 0.478 -0.721 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.642 1.267 0.223 1.00 0.00 H new ATOM 0 HG CYS A 43 5.661 0.394 1.631 1.00 0.00 H new ATOM 320 N PHE A 44 2.458 0.229 2.959 1.00 0.00 N ATOM 321 CA PHE A 44 1.685 0.629 4.138 1.00 0.00 C ATOM 322 C PHE A 44 1.687 2.157 4.369 1.00 0.00 C ATOM 323 O PHE A 44 0.794 2.661 5.051 1.00 0.00 O ATOM 324 CB PHE A 44 2.220 -0.104 5.381 1.00 0.00 C ATOM 325 CG PHE A 44 3.499 0.479 5.960 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.746 0.199 5.369 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.434 1.338 7.075 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.918 0.781 5.888 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.606 1.917 7.593 1.00 0.00 C ATOM 330 CZ PHE A 44 5.848 1.641 6.998 1.00 0.00 C ATOM 0 H PHE A 44 3.311 0.779 2.859 1.00 0.00 H new ATOM 0 HA PHE A 44 0.648 0.346 3.957 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.450 -0.093 6.152 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.397 -1.148 5.122 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.803 -0.463 4.517 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.480 1.553 7.534 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.873 0.566 5.432 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.551 2.574 8.448 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.748 2.089 7.393 1.00 0.00 H new ATOM 340 N LYS A 45 2.661 2.897 3.805 1.00 0.00 N ATOM 341 CA LYS A 45 2.821 4.354 3.987 1.00 0.00 C ATOM 342 C LYS A 45 3.638 5.027 2.873 1.00 0.00 C ATOM 343 O LYS A 45 3.157 5.986 2.269 1.00 0.00 O ATOM 344 CB LYS A 45 3.486 4.594 5.363 1.00 0.00 C ATOM 345 CG LYS A 45 3.754 6.063 5.731 1.00 0.00 C ATOM 346 CD LYS A 45 2.479 6.913 5.834 1.00 0.00 C ATOM 347 CE LYS A 45 2.849 8.323 6.315 1.00 0.00 C ATOM 348 NZ LYS A 45 1.651 9.189 6.467 1.00 0.00 N ATOM 0 H LYS A 45 3.373 2.491 3.198 1.00 0.00 H new ATOM 0 HA LYS A 45 1.832 4.810 3.939 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.851 4.156 6.133 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.433 4.055 5.386 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.283 6.100 6.683 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.414 6.502 4.983 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.983 6.965 4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.776 6.452 6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.372 8.256 7.269 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.539 8.779 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.944 10.132 6.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.166 9.275 5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.004 8.767 7.163 1.00 0.00 H new ATOM 362 N CYS A 46 4.855 4.545 2.610 1.00 0.00 N ATOM 363 CA CYS A 46 5.842 5.169 1.722 1.00 0.00 C ATOM 364 C CYS A 46 5.470 5.131 0.224 1.00 0.00 C ATOM 365 O CYS A 46 5.721 6.109 -0.484 1.00 0.00 O ATOM 366 CB CYS A 46 7.246 4.566 1.976 1.00 0.00 C ATOM 367 SG CYS A 46 7.261 3.084 3.032 1.00 0.00 S ATOM 0 H CYS A 46 5.194 3.677 3.025 1.00 0.00 H new ATOM 0 HA CYS A 46 5.851 6.229 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.697 4.315 1.016 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.876 5.328 2.435 1.00 0.00 H new ATOM 0 HG CYS A 46 6.376 2.235 2.600 1.00 0.00 H new ATOM 372 N LYS A 47 4.840 4.039 -0.240 1.00 0.00 N ATOM 373 CA LYS A 47 4.203 3.828 -1.564 1.00 0.00 C ATOM 374 C LYS A 47 4.950 4.347 -2.818 1.00 0.00 C ATOM 375 O LYS A 47 4.323 4.638 -3.838 1.00 0.00 O ATOM 376 CB LYS A 47 2.716 4.241 -1.477 1.00 0.00 C ATOM 377 CG LYS A 47 2.472 5.737 -1.208 1.00 0.00 C ATOM 378 CD LYS A 47 1.012 6.010 -0.829 1.00 0.00 C ATOM 379 CE LYS A 47 0.897 7.416 -0.227 1.00 0.00 C ATOM 380 NZ LYS A 47 -0.480 7.688 0.250 1.00 0.00 N ATOM 0 H LYS A 47 4.752 3.208 0.345 1.00 0.00 H new ATOM 0 HA LYS A 47 4.276 2.759 -1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.224 3.970 -2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.239 3.662 -0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.127 6.075 -0.404 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.733 6.314 -2.095 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.374 5.926 -1.709 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.665 5.266 -0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.598 7.517 0.602 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.178 8.158 -0.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.513 8.626 0.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.137 7.665 -0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.757 6.964 0.943 1.00 0.00 H new ATOM 394 N GLN A 48 6.284 4.439 -2.769 1.00 0.00 N ATOM 395 CA GLN A 48 7.127 4.842 -3.909 1.00 0.00 C ATOM 396 C GLN A 48 7.156 3.766 -5.025 1.00 0.00 C ATOM 397 O GLN A 48 7.043 2.578 -4.700 1.00 0.00 O ATOM 398 CB GLN A 48 8.560 5.152 -3.424 1.00 0.00 C ATOM 399 CG GLN A 48 8.652 6.267 -2.369 1.00 0.00 C ATOM 400 CD GLN A 48 8.038 7.584 -2.841 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.565 8.275 -3.703 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.898 7.975 -2.314 1.00 0.00 N ATOM 0 H GLN A 48 6.819 4.233 -1.926 1.00 0.00 H new ATOM 0 HA GLN A 48 6.687 5.741 -4.340 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.994 4.242 -3.010 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.168 5.433 -4.284 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.147 5.942 -1.459 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.698 6.431 -2.112 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.448 7.409 -1.595 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.464 8.844 -2.625 1.00 0.00 H new ATOM 411 N PRO A 49 7.350 4.137 -6.313 1.00 0.00 N ATOM 412 CA PRO A 49 7.141 3.274 -7.492 1.00 0.00 C ATOM 413 C PRO A 49 7.808 1.885 -7.545 1.00 0.00 C ATOM 414 O PRO A 49 7.333 1.026 -8.292 1.00 0.00 O ATOM 415 CB PRO A 49 7.606 4.106 -8.693 1.00 0.00 C ATOM 416 CG PRO A 49 7.321 5.536 -8.262 1.00 0.00 C ATOM 417 CD PRO A 49 7.616 5.504 -6.764 1.00 0.00 C ATOM 0 HA PRO A 49 6.086 3.002 -7.469 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.665 3.953 -8.902 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.061 3.843 -9.599 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.958 6.250 -8.784 1.00 0.00 H new ATOM 0 HG3 PRO A 49 6.289 5.821 -8.465 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.651 5.782 -6.567 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.988 6.217 -6.230 1.00 0.00 H new ATOM 425 N GLY A 50 8.890 1.643 -6.796 1.00 0.00 N ATOM 426 CA GLY A 50 9.622 0.362 -6.817 1.00 0.00 C ATOM 427 C GLY A 50 10.435 0.039 -5.558 1.00 0.00 C ATOM 428 O GLY A 50 11.328 -0.808 -5.607 1.00 0.00 O ATOM 0 H GLY A 50 9.287 2.329 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.905 -0.442 -6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.298 0.365 -7.672 1.00 0.00 H new ATOM 432 N HIS A 51 10.170 0.717 -4.435 1.00 0.00 N ATOM 433 CA HIS A 51 10.891 0.526 -3.165 1.00 0.00 C ATOM 434 C HIS A 51 10.488 -0.756 -2.404 1.00 0.00 C ATOM 435 O HIS A 51 11.284 -1.331 -1.658 1.00 0.00 O ATOM 436 CB HIS A 51 10.647 1.760 -2.275 1.00 0.00 C ATOM 437 CG HIS A 51 9.314 1.756 -1.556 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.054 1.765 -2.122 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.144 1.578 -0.209 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.156 1.573 -1.144 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.772 1.468 0.045 1.00 0.00 N ATOM 0 H HIS A 51 9.438 1.425 -4.379 1.00 0.00 H new ATOM 0 HA HIS A 51 11.947 0.409 -3.407 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.445 1.824 -1.536 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.711 2.657 -2.892 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.843 1.895 -3.111 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.931 1.531 0.529 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.088 1.512 -1.292 1.00 0.00 H new ATOM 449 N PHE A 52 9.236 -1.191 -2.570 1.00 0.00 N ATOM 450 CA PHE A 52 8.548 -2.150 -1.699 1.00 0.00 C ATOM 451 C PHE A 52 9.225 -3.525 -1.640 1.00 0.00 C ATOM 452 O PHE A 52 9.407 -4.064 -0.548 1.00 0.00 O ATOM 453 CB PHE A 52 7.071 -2.244 -2.119 1.00 0.00 C ATOM 454 CG PHE A 52 6.817 -2.252 -3.619 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.858 -3.458 -4.347 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.559 -1.042 -4.293 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.659 -3.447 -5.739 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.349 -1.035 -5.682 1.00 0.00 C ATOM 459 CZ PHE A 52 6.405 -2.237 -6.408 1.00 0.00 C ATOM 0 H PHE A 52 8.651 -0.874 -3.343 1.00 0.00 H new ATOM 0 HA PHE A 52 8.609 -1.775 -0.677 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.647 -3.152 -1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.532 -1.404 -1.681 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.042 -4.391 -3.836 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.523 -0.116 -3.739 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.701 -4.371 -6.296 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.144 -0.105 -6.192 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.253 -2.231 -7.477 1.00 0.00 H new ATOM 469 N SER A 53 9.696 -4.053 -2.773 1.00 0.00 N ATOM 470 CA SER A 53 10.403 -5.345 -2.874 1.00 0.00 C ATOM 471 C SER A 53 11.751 -5.407 -2.126 1.00 0.00 C ATOM 472 O SER A 53 12.387 -6.464 -2.095 1.00 0.00 O ATOM 473 CB SER A 53 10.638 -5.692 -4.350 1.00 0.00 C ATOM 474 OG SER A 53 9.417 -5.656 -5.074 1.00 0.00 O ATOM 0 H SER A 53 9.596 -3.585 -3.674 1.00 0.00 H new ATOM 0 HA SER A 53 9.751 -6.070 -2.387 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.346 -4.988 -4.786 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.085 -6.683 -4.429 1.00 0.00 H new ATOM 0 HG SER A 53 9.587 -5.878 -6.013 1.00 0.00 H new ATOM 480 N LYS A 54 12.198 -4.284 -1.542 1.00 0.00 N ATOM 481 CA LYS A 54 13.476 -4.108 -0.825 1.00 0.00 C ATOM 482 C LYS A 54 13.295 -3.505 0.582 1.00 0.00 C ATOM 483 O LYS A 54 14.293 -3.222 1.250 1.00 0.00 O ATOM 484 CB LYS A 54 14.406 -3.240 -1.697 1.00 0.00 C ATOM 485 CG LYS A 54 14.885 -3.955 -2.977 1.00 0.00 C ATOM 486 CD LYS A 54 15.195 -2.983 -4.125 1.00 0.00 C ATOM 487 CE LYS A 54 13.889 -2.404 -4.688 1.00 0.00 C ATOM 488 NZ LYS A 54 14.121 -1.502 -5.843 1.00 0.00 N ATOM 0 H LYS A 54 11.648 -3.425 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 54 13.923 -5.089 -0.662 1.00 0.00 H new ATOM 0 HB2 LYS A 54 13.883 -2.325 -1.974 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.274 -2.945 -1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 54 15.778 -4.537 -2.749 1.00 0.00 H new ATOM 0 HG3 LYS A 54 14.119 -4.660 -3.301 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.836 -2.177 -3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 54 15.743 -3.500 -4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 54 13.235 -3.221 -4.994 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.369 -1.857 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 13.234 -1.020 -6.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 14.841 -0.795 -5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 14.451 -2.058 -6.657 1.00 0.00 H new ATOM 502 N GLN A 55 12.053 -3.310 1.046 1.00 0.00 N ATOM 503 CA GLN A 55 11.752 -2.797 2.391 1.00 0.00 C ATOM 504 C GLN A 55 10.416 -3.331 2.946 1.00 0.00 C ATOM 505 O GLN A 55 10.405 -4.050 3.949 1.00 0.00 O ATOM 506 CB GLN A 55 11.762 -1.255 2.349 1.00 0.00 C ATOM 507 CG GLN A 55 11.610 -0.625 3.741 1.00 0.00 C ATOM 508 CD GLN A 55 11.535 0.898 3.665 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.532 1.607 3.706 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.350 1.456 3.547 1.00 0.00 N ATOM 0 H GLN A 55 11.219 -3.506 0.492 1.00 0.00 H new ATOM 0 HA GLN A 55 12.522 -3.155 3.075 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.695 -0.914 1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.953 -0.908 1.707 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.709 -1.011 4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.453 -0.917 4.367 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.513 0.874 3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.268 2.471 3.490 1.00 0.00 H new ATOM 519 N CYS A 56 9.294 -2.978 2.308 1.00 0.00 N ATOM 520 CA CYS A 56 7.944 -3.147 2.856 1.00 0.00 C ATOM 521 C CYS A 56 7.287 -4.501 2.514 1.00 0.00 C ATOM 522 O CYS A 56 6.318 -4.901 3.163 1.00 0.00 O ATOM 523 CB CYS A 56 7.082 -1.984 2.338 1.00 0.00 C ATOM 524 SG CYS A 56 7.839 -0.408 2.813 1.00 0.00 S ATOM 0 H CYS A 56 9.300 -2.559 1.378 1.00 0.00 H new ATOM 0 HA CYS A 56 8.021 -3.140 3.943 1.00 0.00 H new ATOM 0 HB2 CYS A 56 6.989 -2.042 1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.075 -2.054 2.749 1.00 0.00 H new ATOM 0 HG CYS A 56 7.857 0.391 1.788 1.00 0.00 H new ATOM 529 N ARG A 57 7.785 -5.190 1.481 1.00 0.00 N ATOM 530 CA ARG A 57 7.180 -6.386 0.864 1.00 0.00 C ATOM 531 C ARG A 57 8.221 -7.440 0.430 1.00 0.00 C ATOM 532 O ARG A 57 7.900 -8.334 -0.356 1.00 0.00 O ATOM 533 CB ARG A 57 6.295 -5.926 -0.322 1.00 0.00 C ATOM 534 CG ARG A 57 4.958 -6.690 -0.407 1.00 0.00 C ATOM 535 CD ARG A 57 3.764 -5.884 0.135 1.00 0.00 C ATOM 536 NE ARG A 57 3.993 -5.356 1.494 1.00 0.00 N ATOM 537 CZ ARG A 57 3.218 -4.523 2.160 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.051 -4.155 1.724 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.619 -4.029 3.294 1.00 0.00 N ATOM 0 H ARG A 57 8.659 -4.921 1.029 1.00 0.00 H new ATOM 0 HA ARG A 57 6.569 -6.891 1.612 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.092 -4.859 -0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.845 -6.062 -1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.766 -6.958 -1.446 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.043 -7.622 0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.556 -5.054 -0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.878 -6.519 0.142 1.00 0.00 H new ATOM 0 HE ARG A 57 4.840 -5.669 1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.703 -4.513 0.835 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.483 -3.508 2.271 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.533 -4.286 3.668 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.020 -3.384 3.810 1.00 0.00 H new ATOM 553 N SER A 58 9.460 -7.314 0.924 1.00 0.00 N ATOM 554 CA SER A 58 10.628 -8.184 0.664 1.00 0.00 C ATOM 555 C SER A 58 10.333 -9.687 0.767 1.00 0.00 C ATOM 556 O SER A 58 10.717 -10.432 -0.166 1.00 0.00 O ATOM 557 CB SER A 58 11.765 -7.827 1.624 1.00 0.00 C ATOM 558 OG SER A 58 12.040 -6.435 1.558 1.00 0.00 O ATOM 559 OXT SER A 58 9.755 -10.126 1.788 1.00 0.00 O ATOM 0 H SER A 58 9.695 -6.552 1.560 1.00 0.00 H new ATOM 0 HA SER A 58 10.912 -7.996 -0.371 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.492 -8.104 2.642 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.659 -8.395 1.368 1.00 0.00 H new ATOM 0 HG SER A 58 12.768 -6.216 2.177 1.00 0.00 H new