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 105:sc= 3.75 USER MOD Set 1.2: A 46 CYS SG : rot 15:sc= 1.46 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.15 K(o=10,f=-0.79!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.03 K(o=10,f=7.9) USER MOD Set 1.5: A 56 CYS SG : rot 132:sc= 1.58 USER MOD Set 2.1: A 24 CYS SG : rot 175:sc= 3.09 USER MOD Set 2.2: A 26 ASN : amide:sc= 0 X(o=4.6,f=4.5) USER MOD Set 2.3: A 27 CYS SG : rot 180:sc= 1.2 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.321 K(o=4.6,f=2.4!) USER MOD Set 2.5: A 37 CYS SG : rot 166:sc= 0.663 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.325 USER MOD Single : A 29 LYS NZ :NH3+ 176:sc= 1.01 (180deg=0.995) USER MOD Single : A 34 SER OG : rot 180:sc= 0.00504 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.813 K(o=0.81,f=-0.02) 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+ 175:sc= 1.95 (180deg=1.84) USER MOD Single : A 48 GLN : amide:sc= 0.881 K(o=0.88,f=-0.076) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0.0211 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -6.987 -0.202 -7.002 1.00 0.00 N ATOM 2 CA GLN A 22 -6.151 -1.248 -6.355 1.00 0.00 C ATOM 3 C GLN A 22 -6.890 -1.829 -5.134 1.00 0.00 C ATOM 4 O GLN A 22 -8.098 -1.620 -4.989 1.00 0.00 O ATOM 5 CB GLN A 22 -4.736 -0.718 -5.997 1.00 0.00 C ATOM 6 CG GLN A 22 -3.943 -0.157 -7.193 1.00 0.00 C ATOM 7 CD GLN A 22 -2.525 0.269 -6.810 1.00 0.00 C ATOM 8 OE1 GLN A 22 -1.860 -0.321 -5.971 1.00 0.00 O ATOM 9 NE2 GLN A 22 -1.997 1.317 -7.403 1.00 0.00 N ATOM 0 HA GLN A 22 -5.993 -2.057 -7.068 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.834 0.064 -5.244 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.163 -1.527 -5.544 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.892 -0.912 -7.977 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.476 0.698 -7.608 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.530 1.827 -8.107 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.054 1.620 -7.159 1.00 0.00 H new ATOM 20 N THR A 23 -6.188 -2.542 -4.248 1.00 0.00 N ATOM 21 CA THR A 23 -6.730 -3.240 -3.062 1.00 0.00 C ATOM 22 C THR A 23 -6.028 -2.732 -1.801 1.00 0.00 C ATOM 23 O THR A 23 -4.853 -2.367 -1.859 1.00 0.00 O ATOM 24 CB THR A 23 -6.529 -4.762 -3.221 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.172 -5.194 -4.404 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.099 -5.609 -2.081 1.00 0.00 C ATOM 0 H THR A 23 -5.178 -2.658 -4.336 1.00 0.00 H new ATOM 0 HA THR A 23 -7.797 -3.037 -2.972 1.00 0.00 H new ATOM 0 HB THR A 23 -5.449 -4.905 -3.234 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.046 -6.160 -4.511 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.910 -6.664 -2.281 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.621 -5.326 -1.143 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.173 -5.441 -2.005 1.00 0.00 H new ATOM 34 N CYS A 24 -6.735 -2.668 -0.671 1.00 0.00 N ATOM 35 CA CYS A 24 -6.224 -2.107 0.581 1.00 0.00 C ATOM 36 C CYS A 24 -5.069 -2.913 1.214 1.00 0.00 C ATOM 37 O CYS A 24 -5.040 -4.146 1.154 1.00 0.00 O ATOM 38 CB CYS A 24 -7.392 -2.021 1.564 1.00 0.00 C ATOM 39 SG CYS A 24 -6.932 -0.887 2.901 1.00 0.00 S ATOM 0 H CYS A 24 -7.693 -3.010 -0.599 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.803 -1.128 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.289 -1.666 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.623 -3.008 1.966 1.00 0.00 H new ATOM 0 HG CYS A 24 -7.951 -0.709 3.689 1.00 0.00 H new ATOM 44 N TYR A 25 -4.175 -2.211 1.914 1.00 0.00 N ATOM 45 CA TYR A 25 -3.187 -2.797 2.832 1.00 0.00 C ATOM 46 C TYR A 25 -3.788 -3.408 4.116 1.00 0.00 C ATOM 47 O TYR A 25 -3.116 -4.200 4.782 1.00 0.00 O ATOM 48 CB TYR A 25 -2.130 -1.740 3.201 1.00 0.00 C ATOM 49 CG TYR A 25 -2.492 -0.804 4.349 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.619 0.037 4.265 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.715 -0.802 5.525 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.977 0.854 5.350 1.00 0.00 C ATOM 53 CE2 TYR A 25 -2.055 0.039 6.606 1.00 0.00 C ATOM 54 CZ TYR A 25 -3.194 0.868 6.520 1.00 0.00 C ATOM 55 OH TYR A 25 -3.560 1.669 7.556 1.00 0.00 O ATOM 0 H TYR A 25 -4.114 -1.194 1.859 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.735 -3.629 2.292 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -1.204 -2.255 3.457 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.925 -1.136 2.317 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.211 0.054 3.362 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.853 -1.449 5.599 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.858 1.475 5.286 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.445 0.048 7.497 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.920 1.566 8.291 1.00 0.00 H new ATOM 65 N ASN A 26 -5.029 -3.051 4.476 1.00 0.00 N ATOM 66 CA ASN A 26 -5.620 -3.336 5.792 1.00 0.00 C ATOM 67 C ASN A 26 -7.090 -3.792 5.724 1.00 0.00 C ATOM 68 O ASN A 26 -7.449 -4.790 6.352 1.00 0.00 O ATOM 69 CB ASN A 26 -5.475 -2.062 6.644 1.00 0.00 C ATOM 70 CG ASN A 26 -6.104 -2.208 8.021 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.550 -2.823 8.921 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.284 -1.663 8.227 1.00 0.00 N ATOM 0 H ASN A 26 -5.660 -2.549 3.852 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.089 -4.177 6.239 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.418 -1.821 6.755 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.940 -1.225 6.123 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.736 -1.754 9.137 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.747 -1.150 7.477 1.00 0.00 H new ATOM 79 N CYS A 27 -7.934 -3.091 4.960 1.00 0.00 N ATOM 80 CA CYS A 27 -9.367 -3.373 4.836 1.00 0.00 C ATOM 81 C CYS A 27 -9.658 -4.683 4.068 1.00 0.00 C ATOM 82 O CYS A 27 -10.736 -5.263 4.208 1.00 0.00 O ATOM 83 CB CYS A 27 -10.043 -2.178 4.135 1.00 0.00 C ATOM 84 SG CYS A 27 -9.686 -0.603 4.975 1.00 0.00 S ATOM 0 H CYS A 27 -7.633 -2.294 4.399 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.773 -3.512 5.838 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.701 -2.123 3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -11.121 -2.337 4.106 1.00 0.00 H new ATOM 0 HG CYS A 27 -10.276 0.369 4.344 1.00 0.00 H new ATOM 89 N GLY A 28 -8.727 -5.121 3.211 1.00 0.00 N ATOM 90 CA GLY A 28 -8.896 -6.233 2.263 1.00 0.00 C ATOM 91 C GLY A 28 -9.867 -5.955 1.101 1.00 0.00 C ATOM 92 O GLY A 28 -10.097 -6.838 0.272 1.00 0.00 O ATOM 0 H GLY A 28 -7.801 -4.696 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.921 -6.489 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.249 -7.107 2.810 1.00 0.00 H new ATOM 96 N LYS A 29 -10.459 -4.753 1.033 1.00 0.00 N ATOM 97 CA LYS A 29 -11.405 -4.330 -0.015 1.00 0.00 C ATOM 98 C LYS A 29 -10.682 -3.900 -1.307 1.00 0.00 C ATOM 99 O LYS A 29 -9.582 -3.342 -1.223 1.00 0.00 O ATOM 100 CB LYS A 29 -12.259 -3.148 0.499 1.00 0.00 C ATOM 101 CG LYS A 29 -13.611 -3.516 1.135 1.00 0.00 C ATOM 102 CD LYS A 29 -13.537 -4.272 2.468 1.00 0.00 C ATOM 103 CE LYS A 29 -13.403 -5.788 2.286 1.00 0.00 C ATOM 104 NZ LYS A 29 -13.229 -6.472 3.591 1.00 0.00 N ATOM 0 H LYS A 29 -10.288 -4.025 1.727 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.038 -5.187 -0.248 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.673 -2.596 1.234 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.445 -2.471 -0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -14.180 -2.599 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -14.172 -4.123 0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.687 -3.903 3.042 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.433 -4.059 3.051 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.289 -6.176 1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.551 -6.006 1.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.209 -7.501 3.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.335 -6.167 4.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.021 -6.228 4.219 1.00 0.00 H new ATOM 118 N PRO A 30 -11.317 -4.069 -2.485 1.00 0.00 N ATOM 119 CA PRO A 30 -10.943 -3.386 -3.727 1.00 0.00 C ATOM 120 C PRO A 30 -11.325 -1.890 -3.667 1.00 0.00 C ATOM 121 O PRO A 30 -11.663 -1.362 -2.600 1.00 0.00 O ATOM 122 CB PRO A 30 -11.696 -4.157 -4.820 1.00 0.00 C ATOM 123 CG PRO A 30 -13.000 -4.542 -4.128 1.00 0.00 C ATOM 124 CD PRO A 30 -12.554 -4.819 -2.693 1.00 0.00 C ATOM 0 HA PRO A 30 -9.869 -3.386 -3.915 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.873 -3.540 -5.701 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.140 -5.034 -5.152 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -13.735 -3.739 -4.175 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.457 -5.419 -4.586 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -13.320 -4.507 -1.983 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -12.391 -5.885 -2.538 1.00 0.00 H new ATOM 132 N GLY A 31 -11.270 -1.180 -4.799 1.00 0.00 N ATOM 133 CA GLY A 31 -11.626 0.247 -4.881 1.00 0.00 C ATOM 134 C GLY A 31 -10.738 1.148 -4.012 1.00 0.00 C ATOM 135 O GLY A 31 -11.185 2.188 -3.522 1.00 0.00 O ATOM 0 H GLY A 31 -10.976 -1.578 -5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.555 0.572 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.665 0.373 -4.578 1.00 0.00 H new ATOM 139 N HIS A 32 -9.491 0.726 -3.791 1.00 0.00 N ATOM 140 CA HIS A 32 -8.543 1.341 -2.863 1.00 0.00 C ATOM 141 C HIS A 32 -7.334 1.937 -3.590 1.00 0.00 C ATOM 142 O HIS A 32 -6.910 1.460 -4.645 1.00 0.00 O ATOM 143 CB HIS A 32 -8.123 0.309 -1.806 1.00 0.00 C ATOM 144 CG HIS A 32 -8.951 0.394 -0.550 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.227 -0.084 -0.364 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.556 0.961 0.630 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.586 0.180 0.906 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.589 0.804 1.565 1.00 0.00 N ATOM 0 H HIS A 32 -9.100 -0.084 -4.272 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.035 2.176 -2.363 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.211 -0.693 -2.227 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.073 0.459 -1.555 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.800 -0.555 -1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.609 1.447 0.811 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.543 -0.074 1.338 1.00 0.00 H new ATOM 156 N LEU A 33 -6.803 3.007 -3.000 1.00 0.00 N ATOM 157 CA LEU A 33 -5.754 3.887 -3.518 1.00 0.00 C ATOM 158 C LEU A 33 -5.025 4.556 -2.340 1.00 0.00 C ATOM 159 O LEU A 33 -5.492 4.507 -1.198 1.00 0.00 O ATOM 160 CB LEU A 33 -6.405 4.989 -4.394 1.00 0.00 C ATOM 161 CG LEU A 33 -7.005 4.544 -5.741 1.00 0.00 C ATOM 162 CD1 LEU A 33 -7.671 5.741 -6.419 1.00 0.00 C ATOM 163 CD2 LEU A 33 -5.939 3.993 -6.693 1.00 0.00 C ATOM 0 H LEU A 33 -7.119 3.305 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.047 3.306 -4.110 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.194 5.464 -3.811 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.653 5.752 -4.593 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.726 3.754 -5.530 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.096 5.429 -7.373 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -8.463 6.128 -5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.929 6.521 -6.591 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -6.408 3.692 -7.630 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -5.195 4.764 -6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.454 3.130 -6.236 1.00 0.00 H new ATOM 175 N SER A 34 -3.947 5.279 -2.647 1.00 0.00 N ATOM 176 CA SER A 34 -3.166 6.157 -1.754 1.00 0.00 C ATOM 177 C SER A 34 -3.964 7.259 -1.023 1.00 0.00 C ATOM 178 O SER A 34 -3.406 7.960 -0.175 1.00 0.00 O ATOM 179 CB SER A 34 -2.067 6.826 -2.591 1.00 0.00 C ATOM 180 OG SER A 34 -1.348 5.850 -3.332 1.00 0.00 O ATOM 0 H SER A 34 -3.564 5.270 -3.592 1.00 0.00 H new ATOM 0 HA SER A 34 -2.782 5.511 -0.965 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.510 7.554 -3.270 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.385 7.372 -1.939 1.00 0.00 H new ATOM 0 HG SER A 34 -0.651 6.290 -3.863 1.00 0.00 H new ATOM 186 N SER A 35 -5.249 7.426 -1.351 1.00 0.00 N ATOM 187 CA SER A 35 -6.195 8.389 -0.763 1.00 0.00 C ATOM 188 C SER A 35 -7.433 7.732 -0.125 1.00 0.00 C ATOM 189 O SER A 35 -8.136 8.385 0.650 1.00 0.00 O ATOM 190 CB SER A 35 -6.638 9.374 -1.850 1.00 0.00 C ATOM 191 OG SER A 35 -7.212 8.669 -2.945 1.00 0.00 O ATOM 0 H SER A 35 -5.686 6.860 -2.078 1.00 0.00 H new ATOM 0 HA SER A 35 -5.671 8.899 0.045 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.363 10.078 -1.440 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.784 9.959 -2.192 1.00 0.00 H new ATOM 0 HG SER A 35 -7.493 9.307 -3.633 1.00 0.00 H new ATOM 197 N GLN A 36 -7.695 6.446 -0.399 1.00 0.00 N ATOM 198 CA GLN A 36 -8.741 5.657 0.272 1.00 0.00 C ATOM 199 C GLN A 36 -8.263 5.166 1.655 1.00 0.00 C ATOM 200 O GLN A 36 -9.033 5.173 2.619 1.00 0.00 O ATOM 201 CB GLN A 36 -9.123 4.467 -0.629 1.00 0.00 C ATOM 202 CG GLN A 36 -10.450 3.791 -0.243 1.00 0.00 C ATOM 203 CD GLN A 36 -11.672 4.601 -0.673 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.138 5.499 0.018 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.238 4.323 -1.829 1.00 0.00 N ATOM 0 H GLN A 36 -7.180 5.916 -1.102 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.616 6.285 0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.190 4.812 -1.661 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.325 3.725 -0.592 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.496 2.802 -0.700 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.478 3.645 0.837 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.861 3.578 -2.415 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.053 4.853 -2.138 1.00 0.00 H new ATOM 214 N CYS A 37 -6.974 4.811 1.743 1.00 0.00 N ATOM 215 CA CYS A 37 -6.234 4.437 2.951 1.00 0.00 C ATOM 216 C CYS A 37 -4.792 4.992 2.902 1.00 0.00 C ATOM 217 O CYS A 37 -4.373 5.572 1.896 1.00 0.00 O ATOM 218 CB CYS A 37 -6.248 2.903 3.091 1.00 0.00 C ATOM 219 SG CYS A 37 -7.634 2.369 4.138 1.00 0.00 S ATOM 0 H CYS A 37 -6.382 4.776 0.913 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.713 4.874 3.827 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.331 2.443 2.106 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.307 2.563 3.523 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.814 1.089 4.000 1.00 0.00 H new ATOM 224 N ARG A 38 -4.021 4.788 3.985 1.00 0.00 N ATOM 225 CA ARG A 38 -2.607 5.203 4.093 1.00 0.00 C ATOM 226 C ARG A 38 -1.731 4.673 2.947 1.00 0.00 C ATOM 227 O ARG A 38 -0.814 5.375 2.520 1.00 0.00 O ATOM 228 CB ARG A 38 -2.010 4.790 5.454 1.00 0.00 C ATOM 229 CG ARG A 38 -2.357 5.711 6.642 1.00 0.00 C ATOM 230 CD ARG A 38 -3.516 5.251 7.541 1.00 0.00 C ATOM 231 NE ARG A 38 -4.847 5.643 7.031 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.846 4.855 6.677 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.745 3.558 6.643 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.981 5.364 6.300 1.00 0.00 N ATOM 0 H ARG A 38 -4.367 4.323 4.824 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.607 6.290 4.016 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.350 3.781 5.688 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.925 4.746 5.356 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.467 5.822 7.261 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.598 6.699 6.250 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.479 4.166 7.642 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.380 5.669 8.539 1.00 0.00 H new ATOM 0 HE ARG A 38 -5.014 6.645 6.942 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.865 3.108 6.897 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.545 2.991 6.363 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.103 6.376 6.277 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.749 4.751 6.028 1.00 0.00 H new ATOM 248 N ALA A 39 -2.038 3.485 2.423 1.00 0.00 N ATOM 249 CA ALA A 39 -1.495 2.935 1.179 1.00 0.00 C ATOM 250 C ALA A 39 -2.408 1.822 0.611 1.00 0.00 C ATOM 251 O ALA A 39 -3.167 1.207 1.367 1.00 0.00 O ATOM 252 CB ALA A 39 -0.099 2.362 1.471 1.00 0.00 C ATOM 0 H ALA A 39 -2.700 2.853 2.873 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.437 3.729 0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.323 1.947 0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.550 3.155 1.842 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.178 1.577 2.223 1.00 0.00 H new ATOM 258 N PRO A 40 -2.308 1.491 -0.691 1.00 0.00 N ATOM 259 CA PRO A 40 -2.749 0.194 -1.205 1.00 0.00 C ATOM 260 C PRO A 40 -1.790 -0.930 -0.759 1.00 0.00 C ATOM 261 O PRO A 40 -0.693 -0.668 -0.262 1.00 0.00 O ATOM 262 CB PRO A 40 -2.768 0.373 -2.727 1.00 0.00 C ATOM 263 CG PRO A 40 -1.623 1.354 -2.975 1.00 0.00 C ATOM 264 CD PRO A 40 -1.647 2.258 -1.741 1.00 0.00 C ATOM 0 HA PRO A 40 -3.727 -0.101 -0.826 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.609 -0.572 -3.246 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.722 0.770 -3.074 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.668 0.838 -3.075 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.775 1.924 -3.892 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.636 2.537 -1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.186 3.183 -1.946 1.00 0.00 H new ATOM 272 N LYS A 41 -2.179 -2.192 -0.986 1.00 0.00 N ATOM 273 CA LYS A 41 -1.486 -3.434 -0.575 1.00 0.00 C ATOM 274 C LYS A 41 0.000 -3.529 -0.958 1.00 0.00 C ATOM 275 O LYS A 41 0.748 -4.282 -0.334 1.00 0.00 O ATOM 276 CB LYS A 41 -2.300 -4.628 -1.113 1.00 0.00 C ATOM 277 CG LYS A 41 -1.890 -5.985 -0.517 1.00 0.00 C ATOM 278 CD LYS A 41 -2.863 -7.090 -0.958 1.00 0.00 C ATOM 279 CE LYS A 41 -2.408 -8.490 -0.519 1.00 0.00 C ATOM 280 NZ LYS A 41 -2.459 -8.676 0.958 1.00 0.00 N ATOM 0 H LYS A 41 -3.041 -2.392 -1.494 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.449 -3.437 0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.356 -4.457 -0.907 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.190 -4.671 -2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.878 -6.237 -0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.875 -5.920 0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.850 -6.886 -0.543 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.963 -7.069 -2.043 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.039 -9.239 -0.997 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.390 -8.662 -0.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.142 -9.637 1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.836 -7.981 1.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.435 -8.540 1.292 1.00 0.00 H new ATOM 294 N VAL A 42 0.448 -2.748 -1.941 1.00 0.00 N ATOM 295 CA VAL A 42 1.862 -2.552 -2.322 1.00 0.00 C ATOM 296 C VAL A 42 2.756 -2.159 -1.129 1.00 0.00 C ATOM 297 O VAL A 42 3.921 -2.554 -1.079 1.00 0.00 O ATOM 298 CB VAL A 42 1.952 -1.476 -3.431 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.381 -1.252 -3.930 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.102 -1.854 -4.654 1.00 0.00 C ATOM 0 H VAL A 42 -0.188 -2.206 -2.526 1.00 0.00 H new ATOM 0 HA VAL A 42 2.235 -3.508 -2.690 1.00 0.00 H new ATOM 0 HB VAL A 42 1.581 -0.563 -2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.380 -0.487 -4.706 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.009 -0.927 -3.101 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.774 -2.183 -4.339 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.189 -1.076 -5.412 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.454 -2.801 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.059 -1.954 -4.355 1.00 0.00 H new ATOM 310 N CYS A 43 2.208 -1.417 -0.161 1.00 0.00 N ATOM 311 CA CYS A 43 2.911 -0.849 0.992 1.00 0.00 C ATOM 312 C CYS A 43 1.969 -0.754 2.219 1.00 0.00 C ATOM 313 O CYS A 43 0.969 -1.464 2.317 1.00 0.00 O ATOM 314 CB CYS A 43 3.468 0.514 0.532 1.00 0.00 C ATOM 315 SG CYS A 43 4.704 1.158 1.690 1.00 0.00 S ATOM 0 H CYS A 43 1.215 -1.186 -0.161 1.00 0.00 H new ATOM 0 HA CYS A 43 3.735 -1.481 1.325 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.915 0.410 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.650 1.228 0.438 1.00 0.00 H new ATOM 0 HG CYS A 43 5.892 1.011 1.183 1.00 0.00 H new ATOM 320 N PHE A 44 2.308 0.130 3.158 1.00 0.00 N ATOM 321 CA PHE A 44 1.518 0.534 4.324 1.00 0.00 C ATOM 322 C PHE A 44 1.620 2.045 4.638 1.00 0.00 C ATOM 323 O PHE A 44 0.765 2.568 5.356 1.00 0.00 O ATOM 324 CB PHE A 44 1.954 -0.297 5.543 1.00 0.00 C ATOM 325 CG PHE A 44 3.317 0.068 6.107 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.495 -0.405 5.495 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.409 0.907 7.235 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.753 -0.033 6.003 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.668 1.278 7.742 1.00 0.00 C ATOM 330 CZ PHE A 44 5.840 0.810 7.125 1.00 0.00 C ATOM 0 H PHE A 44 3.204 0.617 3.122 1.00 0.00 H new ATOM 0 HA PHE A 44 0.471 0.344 4.089 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.208 -0.182 6.329 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.962 -1.350 5.263 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.432 -1.054 4.634 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.510 1.267 7.712 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.654 -0.396 5.530 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.733 1.923 8.606 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.807 1.097 7.512 1.00 0.00 H new ATOM 340 N LYS A 45 2.640 2.754 4.113 1.00 0.00 N ATOM 341 CA LYS A 45 2.915 4.171 4.439 1.00 0.00 C ATOM 342 C LYS A 45 3.671 4.930 3.339 1.00 0.00 C ATOM 343 O LYS A 45 3.159 5.937 2.848 1.00 0.00 O ATOM 344 CB LYS A 45 3.697 4.207 5.770 1.00 0.00 C ATOM 345 CG LYS A 45 4.023 5.607 6.320 1.00 0.00 C ATOM 346 CD LYS A 45 2.766 6.432 6.649 1.00 0.00 C ATOM 347 CE LYS A 45 3.090 7.679 7.486 1.00 0.00 C ATOM 348 NZ LYS A 45 3.893 8.683 6.738 1.00 0.00 N ATOM 0 H LYS A 45 3.302 2.358 3.446 1.00 0.00 H new ATOM 0 HA LYS A 45 1.959 4.688 4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.121 3.667 6.522 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.632 3.664 5.634 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.630 5.506 7.220 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.624 6.147 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.280 6.736 5.722 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.056 5.808 7.191 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.160 8.139 7.819 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.635 7.379 8.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.082 9.502 7.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.794 8.256 6.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 3.365 8.994 5.898 1.00 0.00 H new ATOM 362 N CYS A 46 4.868 4.473 2.963 1.00 0.00 N ATOM 363 CA CYS A 46 5.799 5.181 2.077 1.00 0.00 C ATOM 364 C CYS A 46 5.474 5.060 0.570 1.00 0.00 C ATOM 365 O CYS A 46 5.693 6.022 -0.168 1.00 0.00 O ATOM 366 CB CYS A 46 7.234 4.741 2.420 1.00 0.00 C ATOM 367 SG CYS A 46 7.371 2.961 2.750 1.00 0.00 S ATOM 0 H CYS A 46 5.229 3.572 3.276 1.00 0.00 H new ATOM 0 HA CYS A 46 5.689 6.249 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.896 5.004 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.579 5.294 3.294 1.00 0.00 H new ATOM 0 HG CYS A 46 6.298 2.358 2.332 1.00 0.00 H new ATOM 372 N LYS A 47 4.873 3.940 0.137 1.00 0.00 N ATOM 373 CA LYS A 47 4.168 3.711 -1.151 1.00 0.00 C ATOM 374 C LYS A 47 4.820 4.241 -2.452 1.00 0.00 C ATOM 375 O LYS A 47 4.119 4.511 -3.429 1.00 0.00 O ATOM 376 CB LYS A 47 2.684 4.109 -0.986 1.00 0.00 C ATOM 377 CG LYS A 47 2.463 5.596 -0.662 1.00 0.00 C ATOM 378 CD LYS A 47 0.973 5.922 -0.518 1.00 0.00 C ATOM 379 CE LYS A 47 0.762 7.313 0.099 1.00 0.00 C ATOM 380 NZ LYS A 47 1.003 7.309 1.565 1.00 0.00 N ATOM 0 H LYS A 47 4.862 3.101 0.718 1.00 0.00 H new ATOM 0 HA LYS A 47 4.260 2.642 -1.340 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.150 3.865 -1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.244 3.506 -0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.983 5.850 0.262 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.897 6.210 -1.451 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.493 5.879 -1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.493 5.169 0.106 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.433 8.028 -0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.255 7.649 -0.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.934 8.280 1.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.291 6.711 2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.953 6.933 1.760 1.00 0.00 H new ATOM 394 N GLN A 48 6.148 4.376 -2.495 1.00 0.00 N ATOM 395 CA GLN A 48 6.890 4.813 -3.693 1.00 0.00 C ATOM 396 C GLN A 48 6.856 3.753 -4.827 1.00 0.00 C ATOM 397 O GLN A 48 6.755 2.560 -4.518 1.00 0.00 O ATOM 398 CB GLN A 48 8.341 5.162 -3.310 1.00 0.00 C ATOM 399 CG GLN A 48 8.472 6.281 -2.264 1.00 0.00 C ATOM 400 CD GLN A 48 7.777 7.575 -2.689 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.213 8.284 -3.586 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.663 7.924 -2.081 1.00 0.00 N ATOM 0 H GLN A 48 6.750 4.184 -1.694 1.00 0.00 H new ATOM 0 HA GLN A 48 6.397 5.703 -4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.828 4.265 -2.927 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.880 5.458 -4.210 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.049 5.940 -1.319 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.528 6.483 -2.085 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.287 7.343 -1.332 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.175 8.775 -2.359 1.00 0.00 H new ATOM 411 N PRO A 49 6.982 4.139 -6.118 1.00 0.00 N ATOM 412 CA PRO A 49 6.726 3.278 -7.289 1.00 0.00 C ATOM 413 C PRO A 49 7.416 1.900 -7.375 1.00 0.00 C ATOM 414 O PRO A 49 6.897 1.021 -8.066 1.00 0.00 O ATOM 415 CB PRO A 49 7.108 4.123 -8.508 1.00 0.00 C ATOM 416 CG PRO A 49 6.817 5.545 -8.050 1.00 0.00 C ATOM 417 CD PRO A 49 7.198 5.513 -6.572 1.00 0.00 C ATOM 0 HA PRO A 49 5.678 2.986 -7.219 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.157 3.993 -8.776 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.519 3.854 -9.385 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.407 6.276 -8.603 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.769 5.808 -8.191 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.238 5.809 -6.433 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.588 6.212 -5.999 1.00 0.00 H new ATOM 425 N GLY A 50 8.559 1.690 -6.710 1.00 0.00 N ATOM 426 CA GLY A 50 9.321 0.426 -6.767 1.00 0.00 C ATOM 427 C GLY A 50 10.107 0.052 -5.503 1.00 0.00 C ATOM 428 O GLY A 50 10.818 -0.954 -5.498 1.00 0.00 O ATOM 0 H GLY A 50 8.988 2.395 -6.111 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.626 -0.383 -6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.021 0.485 -7.601 1.00 0.00 H new ATOM 432 N HIS A 51 9.992 0.834 -4.424 1.00 0.00 N ATOM 433 CA HIS A 51 10.725 0.626 -3.163 1.00 0.00 C ATOM 434 C HIS A 51 10.377 -0.692 -2.437 1.00 0.00 C ATOM 435 O HIS A 51 11.180 -1.216 -1.666 1.00 0.00 O ATOM 436 CB HIS A 51 10.448 1.813 -2.225 1.00 0.00 C ATOM 437 CG HIS A 51 9.123 1.702 -1.501 1.00 0.00 C ATOM 438 ND1 HIS A 51 7.863 1.661 -2.064 1.00 0.00 N ATOM 439 CD2 HIS A 51 8.976 1.370 -0.182 1.00 0.00 C ATOM 440 CE1 HIS A 51 6.989 1.299 -1.115 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.620 1.116 0.055 1.00 0.00 N ATOM 0 H HIS A 51 9.375 1.646 -4.399 1.00 0.00 H new ATOM 0 HA HIS A 51 11.781 0.556 -3.425 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.251 1.884 -1.491 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.463 2.737 -2.804 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.636 1.870 -3.036 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.769 1.314 0.549 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.928 1.173 -1.270 1.00 0.00 H new ATOM 449 N PHE A 52 9.162 -1.210 -2.640 1.00 0.00 N ATOM 450 CA PHE A 52 8.600 -2.303 -1.845 1.00 0.00 C ATOM 451 C PHE A 52 9.437 -3.586 -1.943 1.00 0.00 C ATOM 452 O PHE A 52 9.751 -4.181 -0.914 1.00 0.00 O ATOM 453 CB PHE A 52 7.124 -2.514 -2.220 1.00 0.00 C ATOM 454 CG PHE A 52 6.841 -2.729 -3.698 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.606 -1.625 -4.542 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.797 -4.032 -4.229 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.334 -1.825 -5.906 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.531 -4.230 -5.595 1.00 0.00 C ATOM 459 CZ PHE A 52 6.300 -3.127 -6.435 1.00 0.00 C ATOM 0 H PHE A 52 8.534 -0.877 -3.371 1.00 0.00 H new ATOM 0 HA PHE A 52 8.638 -2.023 -0.792 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.748 -3.376 -1.668 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.556 -1.647 -1.883 1.00 0.00 H new ATOM 0 HD1 PHE A 52 6.635 -0.623 -4.140 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.968 -4.882 -3.585 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.151 -0.977 -6.549 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.504 -5.231 -6.000 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.097 -3.279 -7.485 1.00 0.00 H new ATOM 469 N SER A 53 9.920 -3.938 -3.138 1.00 0.00 N ATOM 470 CA SER A 53 10.795 -5.097 -3.397 1.00 0.00 C ATOM 471 C SER A 53 12.136 -5.095 -2.636 1.00 0.00 C ATOM 472 O SER A 53 12.844 -6.106 -2.652 1.00 0.00 O ATOM 473 CB SER A 53 11.078 -5.204 -4.902 1.00 0.00 C ATOM 474 OG SER A 53 9.864 -5.278 -5.634 1.00 0.00 O ATOM 0 H SER A 53 9.708 -3.409 -3.984 1.00 0.00 H new ATOM 0 HA SER A 53 10.242 -5.958 -3.023 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.656 -4.340 -5.231 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.684 -6.088 -5.102 1.00 0.00 H new ATOM 0 HG SER A 53 10.063 -5.344 -6.591 1.00 0.00 H new ATOM 480 N LYS A 54 12.487 -3.992 -1.955 1.00 0.00 N ATOM 481 CA LYS A 54 13.706 -3.824 -1.143 1.00 0.00 C ATOM 482 C LYS A 54 13.447 -3.266 0.273 1.00 0.00 C ATOM 483 O LYS A 54 14.408 -2.911 0.961 1.00 0.00 O ATOM 484 CB LYS A 54 14.744 -2.995 -1.931 1.00 0.00 C ATOM 485 CG LYS A 54 14.263 -1.578 -2.295 1.00 0.00 C ATOM 486 CD LYS A 54 15.378 -0.692 -2.868 1.00 0.00 C ATOM 487 CE LYS A 54 16.359 -0.251 -1.773 1.00 0.00 C ATOM 488 NZ LYS A 54 17.419 0.641 -2.311 1.00 0.00 N ATOM 0 H LYS A 54 11.904 -3.155 -1.955 1.00 0.00 H new ATOM 0 HA LYS A 54 14.115 -4.818 -0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 54 15.657 -2.918 -1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.001 -3.528 -2.847 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.455 -1.651 -3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.849 -1.102 -1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.916 -1.237 -3.643 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.940 0.186 -3.342 1.00 0.00 H new ATOM 0 HE2 LYS A 54 15.814 0.266 -0.983 1.00 0.00 H new ATOM 0 HE3 LYS A 54 16.818 -1.130 -1.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 18.063 0.918 -1.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 17.955 0.139 -3.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 16.982 1.491 -2.720 1.00 0.00 H new ATOM 502 N GLN A 55 12.187 -3.188 0.722 1.00 0.00 N ATOM 503 CA GLN A 55 11.839 -2.675 2.062 1.00 0.00 C ATOM 504 C GLN A 55 10.536 -3.253 2.658 1.00 0.00 C ATOM 505 O GLN A 55 10.542 -3.704 3.805 1.00 0.00 O ATOM 506 CB GLN A 55 11.747 -1.138 1.992 1.00 0.00 C ATOM 507 CG GLN A 55 11.742 -0.499 3.389 1.00 0.00 C ATOM 508 CD GLN A 55 11.415 0.989 3.322 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.276 1.849 3.181 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.151 1.340 3.411 1.00 0.00 N ATOM 0 H GLN A 55 11.379 -3.477 0.171 1.00 0.00 H new ATOM 0 HA GLN A 55 12.631 -3.002 2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.589 -0.750 1.419 1.00 0.00 H new ATOM 0 HB3 GLN A 55 10.840 -0.853 1.459 1.00 0.00 H new ATOM 0 HG2 GLN A 55 11.011 -1.005 4.019 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.717 -0.638 3.857 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.431 0.627 3.528 1.00 0.00 H new ATOM 0 HE22 GLN A 55 9.891 2.325 3.363 1.00 0.00 H new ATOM 519 N CYS A 56 9.436 -3.253 1.892 1.00 0.00 N ATOM 520 CA CYS A 56 8.071 -3.527 2.380 1.00 0.00 C ATOM 521 C CYS A 56 7.482 -4.860 1.852 1.00 0.00 C ATOM 522 O CYS A 56 6.380 -5.263 2.245 1.00 0.00 O ATOM 523 CB CYS A 56 7.176 -2.321 2.031 1.00 0.00 C ATOM 524 SG CYS A 56 7.809 -0.792 2.786 1.00 0.00 S ATOM 0 H CYS A 56 9.468 -3.058 0.891 1.00 0.00 H new ATOM 0 HA CYS A 56 8.113 -3.657 3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.127 -2.202 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.159 -2.507 2.377 1.00 0.00 H new ATOM 0 HG CYS A 56 7.840 0.152 1.893 1.00 0.00 H new ATOM 529 N ARG A 57 8.212 -5.544 0.961 1.00 0.00 N ATOM 530 CA ARG A 57 7.863 -6.826 0.317 1.00 0.00 C ATOM 531 C ARG A 57 9.096 -7.673 -0.067 1.00 0.00 C ATOM 532 O ARG A 57 8.966 -8.657 -0.798 1.00 0.00 O ATOM 533 CB ARG A 57 6.981 -6.516 -0.914 1.00 0.00 C ATOM 534 CG ARG A 57 5.936 -7.595 -1.261 1.00 0.00 C ATOM 535 CD ARG A 57 5.014 -7.985 -0.092 1.00 0.00 C ATOM 536 NE ARG A 57 4.513 -6.806 0.645 1.00 0.00 N ATOM 537 CZ ARG A 57 3.418 -6.111 0.410 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.563 -6.429 -0.518 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.150 -5.053 1.110 1.00 0.00 N ATOM 0 H ARG A 57 9.119 -5.199 0.648 1.00 0.00 H new ATOM 0 HA ARG A 57 7.316 -7.439 1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.462 -5.573 -0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.629 -6.370 -1.778 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.323 -7.237 -2.088 1.00 0.00 H new ATOM 0 HG3 ARG A 57 6.455 -8.487 -1.612 1.00 0.00 H new ATOM 0 HD2 ARG A 57 4.169 -8.558 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 57 5.556 -8.636 0.594 1.00 0.00 H new ATOM 0 HE ARG A 57 5.083 -6.492 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 57 2.726 -7.249 -1.103 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.730 -5.858 -0.661 1.00 0.00 H new ATOM 0 HH21 ARG A 57 3.788 -4.754 1.847 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.301 -4.519 0.923 1.00 0.00 H new ATOM 553 N SER A 58 10.287 -7.279 0.401 1.00 0.00 N ATOM 554 CA SER A 58 11.568 -7.998 0.250 1.00 0.00 C ATOM 555 C SER A 58 11.574 -9.409 0.865 1.00 0.00 C ATOM 556 O SER A 58 10.845 -9.668 1.851 1.00 0.00 O ATOM 557 CB SER A 58 12.716 -7.151 0.813 1.00 0.00 C ATOM 558 OG SER A 58 12.359 -6.566 2.058 1.00 0.00 O ATOM 559 OXT SER A 58 12.320 -10.266 0.340 1.00 0.00 O ATOM 0 H SER A 58 10.394 -6.408 0.921 1.00 0.00 H new ATOM 0 HA SER A 58 11.710 -8.149 -0.820 1.00 0.00 H new ATOM 0 HB2 SER A 58 13.602 -7.773 0.941 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.977 -6.368 0.101 1.00 0.00 H new ATOM 0 HG SER A 58 13.109 -6.033 2.396 1.00 0.00 H new