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 102:sc= 3.78 USER MOD Set 1.2: A 46 CYS SG : rot 16:sc= 1.65 USER MOD Set 1.3: A 51 HIS : no HE2:sc= 2.03 K(o=11,f=-0.32!) USER MOD Set 1.4: A 55 GLN : amide:sc= 1.33 K(o=11,f=7.7) USER MOD Set 1.5: A 56 CYS SG : rot 134:sc= 1.79 USER MOD Set 2.1: A 24 CYS SG : rot 30:sc= 1.81 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.667 K(o=3.3,f=2) USER MOD Set 2.3: A 27 CYS SG : rot 90:sc= 1.09 USER MOD Set 2.4: A 32 HIS : no HE2:sc= -0.84 K(o=3.3,f=1.6) USER MOD Set 2.5: A 37 CYS SG : rot 104:sc= 0.576 USER MOD Single : A 22 GLN :FLIP amide:sc= 0.583 F(o=-0.094,f=0.58) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 25 TYR OH : rot 180:sc= 0.457 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc=-0.00428 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0.693 K(o=0.69,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 170:sc= 1.81 (180deg=1.66) USER MOD Single : A 48 GLN : amide:sc= 0.885 K(o=0.88,f=-0.09) 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= 0.00511 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 22 -7.357 -0.077 -6.390 1.00 0.00 N ATOM 2 CA GLN A 22 -6.279 -1.032 -6.030 1.00 0.00 C ATOM 3 C GLN A 22 -6.401 -1.435 -4.562 1.00 0.00 C ATOM 4 O GLN A 22 -6.516 -0.570 -3.699 1.00 0.00 O ATOM 5 CB GLN A 22 -4.856 -0.522 -6.371 1.00 0.00 C ATOM 6 CG GLN A 22 -4.444 0.878 -5.866 1.00 0.00 C ATOM 7 CD GLN A 22 -4.828 2.026 -6.800 1.00 0.00 C ATOM 8 OE1 GLN A 22 -4.148 3.149 -6.732 1.00 0.00 O flip ATOM 9 NE2 GLN A 22 -5.738 1.938 -7.610 1.00 0.00 N flip ATOM 0 HA GLN A 22 -6.419 -1.916 -6.652 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -4.140 -1.243 -5.976 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.750 -0.529 -7.456 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.903 1.049 -4.892 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.364 0.893 -5.716 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.278 1.075 -7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.958 2.727 -8.218 1.00 0.00 H new ATOM 20 N THR A 23 -6.424 -2.739 -4.269 1.00 0.00 N ATOM 21 CA THR A 23 -6.738 -3.313 -2.941 1.00 0.00 C ATOM 22 C THR A 23 -5.917 -2.720 -1.789 1.00 0.00 C ATOM 23 O THR A 23 -4.705 -2.548 -1.908 1.00 0.00 O ATOM 24 CB THR A 23 -6.561 -4.842 -2.977 1.00 0.00 C ATOM 25 OG1 THR A 23 -7.209 -5.356 -4.124 1.00 0.00 O ATOM 26 CG2 THR A 23 -7.183 -5.553 -1.774 1.00 0.00 C ATOM 0 H THR A 23 -6.219 -3.454 -4.967 1.00 0.00 H new ATOM 0 HA THR A 23 -7.776 -3.050 -2.737 1.00 0.00 H new ATOM 0 HB THR A 23 -5.486 -5.023 -2.976 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.098 -6.329 -4.154 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.022 -6.627 -1.863 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.718 -5.191 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.253 -5.348 -1.743 1.00 0.00 H new ATOM 34 N CYS A 24 -6.583 -2.438 -0.663 1.00 0.00 N ATOM 35 CA CYS A 24 -5.998 -1.902 0.569 1.00 0.00 C ATOM 36 C CYS A 24 -4.867 -2.771 1.162 1.00 0.00 C ATOM 37 O CYS A 24 -4.896 -4.000 1.069 1.00 0.00 O ATOM 38 CB CYS A 24 -7.140 -1.784 1.583 1.00 0.00 C ATOM 39 SG CYS A 24 -6.635 -0.730 2.965 1.00 0.00 S ATOM 0 H CYS A 24 -7.589 -2.584 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.533 -0.943 0.338 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.024 -1.366 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.415 -2.773 1.950 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.776 0.151 2.547 1.00 0.00 H new ATOM 44 N TYR A 25 -3.930 -2.135 1.873 1.00 0.00 N ATOM 45 CA TYR A 25 -2.971 -2.814 2.757 1.00 0.00 C ATOM 46 C TYR A 25 -3.606 -3.476 4.001 1.00 0.00 C ATOM 47 O TYR A 25 -2.960 -4.301 4.653 1.00 0.00 O ATOM 48 CB TYR A 25 -1.863 -1.836 3.189 1.00 0.00 C ATOM 49 CG TYR A 25 -2.163 -0.973 4.409 1.00 0.00 C ATOM 50 CD1 TYR A 25 -3.249 -0.076 4.411 1.00 0.00 C ATOM 51 CD2 TYR A 25 -1.361 -1.091 5.564 1.00 0.00 C ATOM 52 CE1 TYR A 25 -3.535 0.691 5.554 1.00 0.00 C ATOM 53 CE2 TYR A 25 -1.636 -0.312 6.707 1.00 0.00 C ATOM 54 CZ TYR A 25 -2.727 0.581 6.703 1.00 0.00 C ATOM 55 OH TYR A 25 -3.022 1.329 7.804 1.00 0.00 O ATOM 0 H TYR A 25 -3.813 -1.122 1.852 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.552 -3.629 2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -0.959 -2.410 3.390 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -1.642 -1.177 2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.865 0.023 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.531 -1.782 5.573 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -4.377 1.367 5.551 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.012 -0.399 7.584 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.372 1.139 8.513 1.00 0.00 H new ATOM 65 N ASN A 26 -4.856 -3.126 4.333 1.00 0.00 N ATOM 66 CA ASN A 26 -5.516 -3.475 5.596 1.00 0.00 C ATOM 67 C ASN A 26 -6.956 -3.989 5.403 1.00 0.00 C ATOM 68 O ASN A 26 -7.328 -5.018 5.971 1.00 0.00 O ATOM 69 CB ASN A 26 -5.492 -2.211 6.479 1.00 0.00 C ATOM 70 CG ASN A 26 -6.286 -2.374 7.766 1.00 0.00 C ATOM 71 OD1 ASN A 26 -5.799 -2.894 8.761 1.00 0.00 O ATOM 72 ND2 ASN A 26 -7.529 -1.944 7.792 1.00 0.00 N ATOM 0 H ASN A 26 -5.451 -2.577 3.713 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.982 -4.300 6.067 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.459 -1.964 6.724 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.895 -1.371 5.913 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.086 -2.044 8.641 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.936 -1.510 6.963 1.00 0.00 H new ATOM 79 N CYS A 27 -7.763 -3.279 4.609 1.00 0.00 N ATOM 80 CA CYS A 27 -9.213 -3.462 4.527 1.00 0.00 C ATOM 81 C CYS A 27 -9.661 -4.625 3.609 1.00 0.00 C ATOM 82 O CYS A 27 -10.844 -4.972 3.592 1.00 0.00 O ATOM 83 CB CYS A 27 -9.829 -2.125 4.077 1.00 0.00 C ATOM 84 SG CYS A 27 -9.309 -0.768 5.173 1.00 0.00 S ATOM 0 H CYS A 27 -7.417 -2.544 3.992 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.572 -3.751 5.515 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.526 -1.907 3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -10.916 -2.202 4.078 1.00 0.00 H new ATOM 0 HG CYS A 27 -8.217 -0.233 4.714 1.00 0.00 H new ATOM 89 N GLY A 28 -8.741 -5.219 2.833 1.00 0.00 N ATOM 90 CA GLY A 28 -9.026 -6.311 1.886 1.00 0.00 C ATOM 91 C GLY A 28 -10.073 -5.960 0.813 1.00 0.00 C ATOM 92 O GLY A 28 -10.870 -6.814 0.422 1.00 0.00 O ATOM 0 H GLY A 28 -7.758 -4.949 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.098 -6.599 1.392 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -9.373 -7.180 2.445 1.00 0.00 H new ATOM 96 N LYS A 29 -10.096 -4.694 0.373 1.00 0.00 N ATOM 97 CA LYS A 29 -11.177 -4.075 -0.415 1.00 0.00 C ATOM 98 C LYS A 29 -10.613 -3.424 -1.696 1.00 0.00 C ATOM 99 O LYS A 29 -9.882 -2.438 -1.570 1.00 0.00 O ATOM 100 CB LYS A 29 -11.888 -3.067 0.511 1.00 0.00 C ATOM 101 CG LYS A 29 -13.111 -2.356 -0.098 1.00 0.00 C ATOM 102 CD LYS A 29 -14.294 -3.281 -0.439 1.00 0.00 C ATOM 103 CE LYS A 29 -14.815 -4.126 0.738 1.00 0.00 C ATOM 104 NZ LYS A 29 -15.402 -3.295 1.825 1.00 0.00 N ATOM 0 H LYS A 29 -9.332 -4.045 0.563 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.898 -4.816 -0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.206 -3.590 1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.166 -2.311 0.819 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.455 -1.593 0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.799 -1.840 -1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -15.114 -2.673 -0.822 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.992 -3.952 -1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -15.568 -4.825 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.997 -4.722 1.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.737 -3.913 2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.679 -2.646 2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.201 -2.746 1.449 1.00 0.00 H new ATOM 118 N PRO A 30 -10.904 -3.950 -2.908 1.00 0.00 N ATOM 119 CA PRO A 30 -10.364 -3.465 -4.192 1.00 0.00 C ATOM 120 C PRO A 30 -10.500 -1.962 -4.479 1.00 0.00 C ATOM 121 O PRO A 30 -9.616 -1.379 -5.113 1.00 0.00 O ATOM 122 CB PRO A 30 -11.084 -4.282 -5.271 1.00 0.00 C ATOM 123 CG PRO A 30 -11.364 -5.606 -4.571 1.00 0.00 C ATOM 124 CD PRO A 30 -11.664 -5.176 -3.138 1.00 0.00 C ATOM 0 HA PRO A 30 -9.283 -3.601 -4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -12.003 -3.796 -5.598 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -10.463 -4.417 -6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.207 -6.130 -5.021 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.507 -6.278 -4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -12.731 -5.003 -3.000 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.373 -5.952 -2.430 1.00 0.00 H new ATOM 132 N GLY A 31 -11.568 -1.318 -3.997 1.00 0.00 N ATOM 133 CA GLY A 31 -11.897 0.100 -4.230 1.00 0.00 C ATOM 134 C GLY A 31 -11.060 1.109 -3.430 1.00 0.00 C ATOM 135 O GLY A 31 -11.580 2.146 -3.005 1.00 0.00 O ATOM 0 H GLY A 31 -12.258 -1.786 -3.409 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.776 0.314 -5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.949 0.256 -3.991 1.00 0.00 H new ATOM 139 N HIS A 32 -9.785 0.806 -3.186 1.00 0.00 N ATOM 140 CA HIS A 32 -8.854 1.646 -2.430 1.00 0.00 C ATOM 141 C HIS A 32 -7.876 2.430 -3.318 1.00 0.00 C ATOM 142 O HIS A 32 -7.632 2.107 -4.484 1.00 0.00 O ATOM 143 CB HIS A 32 -8.137 0.797 -1.369 1.00 0.00 C ATOM 144 CG HIS A 32 -8.883 0.764 -0.065 1.00 0.00 C ATOM 145 ND1 HIS A 32 -10.062 0.105 0.183 1.00 0.00 N ATOM 146 CD2 HIS A 32 -8.508 1.376 1.096 1.00 0.00 C ATOM 147 CE1 HIS A 32 -10.395 0.317 1.469 1.00 0.00 C ATOM 148 NE2 HIS A 32 -9.461 1.070 2.078 1.00 0.00 N ATOM 0 H HIS A 32 -9.357 -0.058 -3.519 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.438 2.416 -1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.016 -0.220 -1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -7.137 1.196 -1.203 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.592 -0.448 -0.490 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.630 1.989 1.234 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -11.286 -0.064 1.945 1.00 0.00 H new ATOM 156 N LEU A 33 -7.349 3.500 -2.723 1.00 0.00 N ATOM 157 CA LEU A 33 -6.501 4.548 -3.295 1.00 0.00 C ATOM 158 C LEU A 33 -5.633 5.140 -2.169 1.00 0.00 C ATOM 159 O LEU A 33 -5.934 4.948 -0.987 1.00 0.00 O ATOM 160 CB LEU A 33 -7.401 5.675 -3.863 1.00 0.00 C ATOM 161 CG LEU A 33 -8.285 5.327 -5.076 1.00 0.00 C ATOM 162 CD1 LEU A 33 -9.184 6.517 -5.412 1.00 0.00 C ATOM 163 CD2 LEU A 33 -7.453 4.999 -6.316 1.00 0.00 C ATOM 0 H LEU A 33 -7.521 3.672 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.877 4.133 -4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -8.051 6.025 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.760 6.511 -4.141 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.873 4.450 -4.806 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.809 6.270 -6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.818 6.747 -4.556 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -8.567 7.383 -5.650 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.117 4.760 -7.147 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.838 5.859 -6.579 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.810 4.144 -6.107 1.00 0.00 H new ATOM 175 N SER A 34 -4.639 5.957 -2.525 1.00 0.00 N ATOM 176 CA SER A 34 -3.841 6.785 -1.597 1.00 0.00 C ATOM 177 C SER A 34 -4.661 7.755 -0.721 1.00 0.00 C ATOM 178 O SER A 34 -4.144 8.292 0.261 1.00 0.00 O ATOM 179 CB SER A 34 -2.822 7.599 -2.401 1.00 0.00 C ATOM 180 OG SER A 34 -1.979 6.730 -3.142 1.00 0.00 O ATOM 0 H SER A 34 -4.352 6.069 -3.497 1.00 0.00 H new ATOM 0 HA SER A 34 -3.365 6.083 -0.912 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.340 8.279 -3.077 1.00 0.00 H new ATOM 0 HB3 SER A 34 -2.223 8.213 -1.728 1.00 0.00 H new ATOM 0 HG SER A 34 -1.332 7.259 -3.654 1.00 0.00 H new ATOM 186 N SER A 35 -5.933 7.985 -1.066 1.00 0.00 N ATOM 187 CA SER A 35 -6.907 8.807 -0.332 1.00 0.00 C ATOM 188 C SER A 35 -7.948 7.987 0.451 1.00 0.00 C ATOM 189 O SER A 35 -8.704 8.557 1.243 1.00 0.00 O ATOM 190 CB SER A 35 -7.624 9.725 -1.330 1.00 0.00 C ATOM 191 OG SER A 35 -8.218 8.953 -2.367 1.00 0.00 O ATOM 0 H SER A 35 -6.335 7.581 -1.912 1.00 0.00 H new ATOM 0 HA SER A 35 -6.349 9.378 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.389 10.307 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.916 10.436 -1.756 1.00 0.00 H new ATOM 0 HG SER A 35 -8.674 9.548 -2.998 1.00 0.00 H new ATOM 197 N GLN A 36 -7.992 6.660 0.266 1.00 0.00 N ATOM 198 CA GLN A 36 -8.929 5.753 0.947 1.00 0.00 C ATOM 199 C GLN A 36 -8.308 5.169 2.236 1.00 0.00 C ATOM 200 O GLN A 36 -8.970 5.150 3.276 1.00 0.00 O ATOM 201 CB GLN A 36 -9.340 4.642 -0.037 1.00 0.00 C ATOM 202 CG GLN A 36 -10.660 3.942 0.333 1.00 0.00 C ATOM 203 CD GLN A 36 -11.884 4.725 -0.144 1.00 0.00 C ATOM 204 OE1 GLN A 36 -12.357 5.649 0.502 1.00 0.00 O ATOM 205 NE2 GLN A 36 -12.440 4.393 -1.292 1.00 0.00 N ATOM 0 H GLN A 36 -7.364 6.176 -0.375 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.816 6.308 1.255 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -9.434 5.070 -1.035 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -8.545 3.898 -0.083 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.675 2.944 -0.106 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.711 3.815 1.414 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.056 3.624 -1.841 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.254 4.905 -1.631 1.00 0.00 H new ATOM 214 N CYS A 37 -7.021 4.791 2.173 1.00 0.00 N ATOM 215 CA CYS A 37 -6.142 4.441 3.298 1.00 0.00 C ATOM 216 C CYS A 37 -4.703 4.944 3.044 1.00 0.00 C ATOM 217 O CYS A 37 -4.389 5.452 1.964 1.00 0.00 O ATOM 218 CB CYS A 37 -6.146 2.916 3.539 1.00 0.00 C ATOM 219 SG CYS A 37 -7.553 2.403 4.562 1.00 0.00 S ATOM 0 H CYS A 37 -6.537 4.717 1.278 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.524 4.932 4.193 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.183 2.396 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.216 2.622 4.025 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.455 1.845 3.811 1.00 0.00 H new ATOM 224 N ARG A 38 -3.815 4.773 4.038 1.00 0.00 N ATOM 225 CA ARG A 38 -2.393 5.164 3.980 1.00 0.00 C ATOM 226 C ARG A 38 -1.651 4.598 2.760 1.00 0.00 C ATOM 227 O ARG A 38 -0.810 5.301 2.196 1.00 0.00 O ATOM 228 CB ARG A 38 -1.658 4.761 5.273 1.00 0.00 C ATOM 229 CG ARG A 38 -2.010 5.575 6.536 1.00 0.00 C ATOM 230 CD ARG A 38 -3.044 4.926 7.471 1.00 0.00 C ATOM 231 NE ARG A 38 -4.441 5.228 7.094 1.00 0.00 N ATOM 232 CZ ARG A 38 -5.467 4.395 7.067 1.00 0.00 C ATOM 233 NH1 ARG A 38 -5.352 3.120 7.298 1.00 0.00 N ATOM 234 NH2 ARG A 38 -6.654 4.830 6.766 1.00 0.00 N ATOM 0 H ARG A 38 -4.072 4.348 4.929 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.389 6.249 3.878 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -1.867 3.710 5.473 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.585 4.845 5.098 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.095 5.752 7.101 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.386 6.550 6.226 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.899 3.846 7.468 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.868 5.268 8.491 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.636 6.192 6.823 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.438 2.721 7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.176 2.519 7.265 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.796 5.817 6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.444 4.185 6.746 1.00 0.00 H new ATOM 248 N ALA A 39 -1.966 3.372 2.332 1.00 0.00 N ATOM 249 CA ALA A 39 -1.444 2.759 1.106 1.00 0.00 C ATOM 250 C ALA A 39 -2.318 1.586 0.599 1.00 0.00 C ATOM 251 O ALA A 39 -3.053 0.978 1.383 1.00 0.00 O ATOM 252 CB ALA A 39 -0.025 2.245 1.393 1.00 0.00 C ATOM 0 H ALA A 39 -2.607 2.763 2.841 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.448 3.518 0.324 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.384 1.784 0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.610 3.078 1.695 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.060 1.507 2.195 1.00 0.00 H new ATOM 258 N PRO A 40 -2.201 1.207 -0.690 1.00 0.00 N ATOM 259 CA PRO A 40 -2.629 -0.106 -1.173 1.00 0.00 C ATOM 260 C PRO A 40 -1.666 -1.220 -0.715 1.00 0.00 C ATOM 261 O PRO A 40 -0.586 -0.954 -0.184 1.00 0.00 O ATOM 262 CB PRO A 40 -2.656 0.042 -2.698 1.00 0.00 C ATOM 263 CG PRO A 40 -1.521 1.028 -2.972 1.00 0.00 C ATOM 264 CD PRO A 40 -1.571 1.965 -1.766 1.00 0.00 C ATOM 0 HA PRO A 40 -3.601 -0.399 -0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.490 -0.912 -3.198 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.615 0.424 -3.049 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.559 0.522 -3.049 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.673 1.567 -3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.569 2.287 -1.481 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.142 2.865 -1.995 1.00 0.00 H new ATOM 272 N LYS A 41 -2.033 -2.482 -0.980 1.00 0.00 N ATOM 273 CA LYS A 41 -1.312 -3.725 -0.612 1.00 0.00 C ATOM 274 C LYS A 41 0.151 -3.817 -1.083 1.00 0.00 C ATOM 275 O LYS A 41 0.909 -4.651 -0.590 1.00 0.00 O ATOM 276 CB LYS A 41 -2.164 -4.917 -1.093 1.00 0.00 C ATOM 277 CG LYS A 41 -1.836 -6.235 -0.373 1.00 0.00 C ATOM 278 CD LYS A 41 -2.835 -7.333 -0.761 1.00 0.00 C ATOM 279 CE LYS A 41 -2.490 -8.637 -0.033 1.00 0.00 C ATOM 280 NZ LYS A 41 -3.435 -9.730 -0.385 1.00 0.00 N ATOM 0 H LYS A 41 -2.894 -2.683 -1.489 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.201 -3.732 0.472 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -3.218 -4.683 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -2.015 -5.051 -2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.824 -6.551 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.860 -6.081 0.706 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.848 -7.021 -0.506 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.813 -7.492 -1.839 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.474 -8.938 -0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.512 -8.469 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.170 -10.596 0.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.401 -9.453 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.395 -9.907 -1.409 1.00 0.00 H new ATOM 294 N VAL A 42 0.574 -2.928 -1.980 1.00 0.00 N ATOM 295 CA VAL A 42 1.978 -2.681 -2.363 1.00 0.00 C ATOM 296 C VAL A 42 2.870 -2.319 -1.157 1.00 0.00 C ATOM 297 O VAL A 42 4.037 -2.707 -1.124 1.00 0.00 O ATOM 298 CB VAL A 42 2.027 -1.548 -3.415 1.00 0.00 C ATOM 299 CG1 VAL A 42 3.444 -1.258 -3.911 1.00 0.00 C ATOM 300 CG2 VAL A 42 1.177 -1.883 -4.650 1.00 0.00 C ATOM 0 H VAL A 42 -0.077 -2.329 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 42 2.373 -3.607 -2.781 1.00 0.00 H new ATOM 0 HB VAL A 42 1.634 -0.672 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.415 -0.454 -4.647 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.069 -0.958 -3.070 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.860 -2.155 -4.370 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.237 -1.063 -5.366 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.551 -2.797 -5.112 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.139 -2.027 -4.349 1.00 0.00 H new ATOM 310 N CYS A 43 2.328 -1.598 -0.168 1.00 0.00 N ATOM 311 CA CYS A 43 3.068 -0.977 0.935 1.00 0.00 C ATOM 312 C CYS A 43 2.198 -0.900 2.216 1.00 0.00 C ATOM 313 O CYS A 43 1.296 -1.712 2.428 1.00 0.00 O ATOM 314 CB CYS A 43 3.539 0.399 0.415 1.00 0.00 C ATOM 315 SG CYS A 43 4.781 1.158 1.497 1.00 0.00 S ATOM 0 H CYS A 43 1.324 -1.425 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 43 3.935 -1.566 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.955 0.283 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.681 1.065 0.328 1.00 0.00 H new ATOM 0 HG CYS A 43 5.961 1.013 0.971 1.00 0.00 H new ATOM 320 N PHE A 44 2.492 0.066 3.082 1.00 0.00 N ATOM 321 CA PHE A 44 1.699 0.481 4.243 1.00 0.00 C ATOM 322 C PHE A 44 1.660 2.014 4.431 1.00 0.00 C ATOM 323 O PHE A 44 0.772 2.512 5.125 1.00 0.00 O ATOM 324 CB PHE A 44 2.238 -0.206 5.508 1.00 0.00 C ATOM 325 CG PHE A 44 3.520 0.399 6.057 1.00 0.00 C ATOM 326 CD1 PHE A 44 4.768 0.073 5.488 1.00 0.00 C ATOM 327 CD2 PHE A 44 3.461 1.319 7.123 1.00 0.00 C ATOM 328 CE1 PHE A 44 5.944 0.667 5.982 1.00 0.00 C ATOM 329 CE2 PHE A 44 4.637 1.912 7.614 1.00 0.00 C ATOM 330 CZ PHE A 44 5.880 1.588 7.042 1.00 0.00 C ATOM 0 H PHE A 44 3.345 0.617 2.988 1.00 0.00 H new ATOM 0 HA PHE A 44 0.670 0.170 4.062 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.472 -0.166 6.282 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.414 -1.259 5.287 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.821 -0.633 4.672 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.508 1.570 7.565 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.899 0.414 5.545 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.586 2.617 8.431 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.784 2.046 7.416 1.00 0.00 H new ATOM 340 N LYS A 45 2.590 2.770 3.811 1.00 0.00 N ATOM 341 CA LYS A 45 2.694 4.238 3.944 1.00 0.00 C ATOM 342 C LYS A 45 3.396 4.920 2.760 1.00 0.00 C ATOM 343 O LYS A 45 2.794 5.781 2.116 1.00 0.00 O ATOM 344 CB LYS A 45 3.427 4.543 5.270 1.00 0.00 C ATOM 345 CG LYS A 45 3.627 6.034 5.594 1.00 0.00 C ATOM 346 CD LYS A 45 2.309 6.801 5.784 1.00 0.00 C ATOM 347 CE LYS A 45 2.619 8.237 6.232 1.00 0.00 C ATOM 348 NZ LYS A 45 1.381 9.019 6.479 1.00 0.00 N ATOM 0 H LYS A 45 3.299 2.372 3.196 1.00 0.00 H new ATOM 0 HA LYS A 45 1.685 4.651 3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.869 4.084 6.086 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.405 4.062 5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.225 6.124 6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.197 6.499 4.790 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.744 6.812 4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.688 6.302 6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.220 8.212 7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.217 8.735 5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.633 9.982 6.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.819 9.065 5.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.823 8.558 7.226 1.00 0.00 H new ATOM 362 N CYS A 46 4.651 4.559 2.478 1.00 0.00 N ATOM 363 CA CYS A 46 5.533 5.268 1.544 1.00 0.00 C ATOM 364 C CYS A 46 5.257 4.994 0.048 1.00 0.00 C ATOM 365 O CYS A 46 5.430 5.906 -0.763 1.00 0.00 O ATOM 366 CB CYS A 46 6.997 5.003 1.946 1.00 0.00 C ATOM 367 SG CYS A 46 7.290 3.302 2.510 1.00 0.00 S ATOM 0 H CYS A 46 5.094 3.745 2.903 1.00 0.00 H new ATOM 0 HA CYS A 46 5.315 6.332 1.634 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.644 5.213 1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 46 7.280 5.695 2.739 1.00 0.00 H new ATOM 0 HG CYS A 46 6.288 2.550 2.161 1.00 0.00 H new ATOM 372 N LYS A 47 4.751 3.801 -0.307 1.00 0.00 N ATOM 373 CA LYS A 47 4.134 3.411 -1.603 1.00 0.00 C ATOM 374 C LYS A 47 4.817 3.878 -2.913 1.00 0.00 C ATOM 375 O LYS A 47 4.156 4.005 -3.945 1.00 0.00 O ATOM 376 CB LYS A 47 2.616 3.700 -1.544 1.00 0.00 C ATOM 377 CG LYS A 47 2.262 5.189 -1.396 1.00 0.00 C ATOM 378 CD LYS A 47 0.750 5.397 -1.251 1.00 0.00 C ATOM 379 CE LYS A 47 0.437 6.835 -0.815 1.00 0.00 C ATOM 380 NZ LYS A 47 0.729 7.056 0.627 1.00 0.00 N ATOM 0 H LYS A 47 4.759 3.019 0.348 1.00 0.00 H new ATOM 0 HA LYS A 47 4.314 2.340 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.149 3.316 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.185 3.151 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.772 5.600 -0.525 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.624 5.738 -2.265 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.256 5.184 -2.199 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.350 4.695 -0.519 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.023 7.531 -1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.613 7.053 -1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 0.667 8.072 0.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.037 6.537 1.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.687 6.714 0.844 1.00 0.00 H new ATOM 394 N GLN A 48 6.134 4.115 -2.901 1.00 0.00 N ATOM 395 CA GLN A 48 6.909 4.529 -4.086 1.00 0.00 C ATOM 396 C GLN A 48 7.010 3.406 -5.153 1.00 0.00 C ATOM 397 O GLN A 48 6.989 2.230 -4.774 1.00 0.00 O ATOM 398 CB GLN A 48 8.314 5.000 -3.657 1.00 0.00 C ATOM 399 CG GLN A 48 8.313 6.198 -2.692 1.00 0.00 C ATOM 400 CD GLN A 48 7.572 7.411 -3.252 1.00 0.00 C ATOM 401 OE1 GLN A 48 8.024 8.085 -4.169 1.00 0.00 O ATOM 402 NE2 GLN A 48 6.401 7.729 -2.743 1.00 0.00 N ATOM 0 H GLN A 48 6.703 4.025 -2.059 1.00 0.00 H new ATOM 0 HA GLN A 48 6.375 5.357 -4.553 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.835 4.168 -3.184 1.00 0.00 H new ATOM 0 HB3 GLN A 48 8.883 5.266 -4.548 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.852 5.900 -1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.342 6.479 -2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 48 6.010 7.178 -1.979 1.00 0.00 H new ATOM 0 HE22 GLN A 48 5.884 8.527 -3.113 1.00 0.00 H new ATOM 411 N PRO A 49 7.168 3.728 -6.460 1.00 0.00 N ATOM 412 CA PRO A 49 7.027 2.796 -7.597 1.00 0.00 C ATOM 413 C PRO A 49 7.812 1.468 -7.606 1.00 0.00 C ATOM 414 O PRO A 49 7.441 0.567 -8.364 1.00 0.00 O ATOM 415 CB PRO A 49 7.395 3.610 -8.841 1.00 0.00 C ATOM 416 CG PRO A 49 6.979 5.026 -8.468 1.00 0.00 C ATOM 417 CD PRO A 49 7.304 5.091 -6.979 1.00 0.00 C ATOM 0 HA PRO A 49 6.002 2.430 -7.538 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.461 3.549 -9.061 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.866 3.255 -9.725 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.533 5.773 -9.036 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.920 5.200 -8.659 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.314 5.467 -6.819 1.00 0.00 H new ATOM 0 HD3 PRO A 49 6.626 5.771 -6.464 1.00 0.00 H new ATOM 425 N GLY A 50 8.880 1.316 -6.813 1.00 0.00 N ATOM 426 CA GLY A 50 9.687 0.080 -6.761 1.00 0.00 C ATOM 427 C GLY A 50 10.416 -0.203 -5.439 1.00 0.00 C ATOM 428 O GLY A 50 11.125 -1.205 -5.333 1.00 0.00 O ATOM 0 H GLY A 50 9.214 2.047 -6.185 1.00 0.00 H new ATOM 0 HA2 GLY A 50 9.033 -0.765 -6.978 1.00 0.00 H new ATOM 0 HA3 GLY A 50 10.429 0.122 -7.558 1.00 0.00 H new ATOM 432 N HIS A 51 10.254 0.652 -4.422 1.00 0.00 N ATOM 433 CA HIS A 51 10.928 0.525 -3.119 1.00 0.00 C ATOM 434 C HIS A 51 10.527 -0.740 -2.326 1.00 0.00 C ATOM 435 O HIS A 51 11.302 -1.250 -1.514 1.00 0.00 O ATOM 436 CB HIS A 51 10.623 1.783 -2.284 1.00 0.00 C ATOM 437 CG HIS A 51 9.283 1.727 -1.583 1.00 0.00 C ATOM 438 ND1 HIS A 51 8.037 1.636 -2.173 1.00 0.00 N ATOM 439 CD2 HIS A 51 9.104 1.498 -0.246 1.00 0.00 C ATOM 440 CE1 HIS A 51 7.142 1.341 -1.219 1.00 0.00 C ATOM 441 NE2 HIS A 51 7.745 1.252 -0.025 1.00 0.00 N ATOM 0 H HIS A 51 9.641 1.466 -4.480 1.00 0.00 H new ATOM 0 HA HIS A 51 11.995 0.426 -3.317 1.00 0.00 H new ATOM 0 HB2 HIS A 51 11.409 1.916 -1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 51 10.648 2.657 -2.935 1.00 0.00 H new ATOM 0 HD1 HIS A 51 7.833 1.770 -3.163 1.00 0.00 H new ATOM 0 HD2 HIS A 51 9.878 1.506 0.508 1.00 0.00 H new ATOM 0 HE1 HIS A 51 6.085 1.196 -1.389 1.00 0.00 H new ATOM 449 N PHE A 52 9.299 -1.226 -2.528 1.00 0.00 N ATOM 450 CA PHE A 52 8.641 -2.219 -1.674 1.00 0.00 C ATOM 451 C PHE A 52 9.373 -3.566 -1.662 1.00 0.00 C ATOM 452 O PHE A 52 9.594 -4.124 -0.589 1.00 0.00 O ATOM 453 CB PHE A 52 7.169 -2.356 -2.095 1.00 0.00 C ATOM 454 CG PHE A 52 6.916 -2.499 -3.586 1.00 0.00 C ATOM 455 CD1 PHE A 52 6.923 -3.769 -4.192 1.00 0.00 C ATOM 456 CD2 PHE A 52 6.671 -1.355 -4.371 1.00 0.00 C ATOM 457 CE1 PHE A 52 6.698 -3.894 -5.575 1.00 0.00 C ATOM 458 CE2 PHE A 52 6.432 -1.481 -5.749 1.00 0.00 C ATOM 459 CZ PHE A 52 6.454 -2.749 -6.355 1.00 0.00 C ATOM 0 H PHE A 52 8.718 -0.931 -3.313 1.00 0.00 H new ATOM 0 HA PHE A 52 8.679 -1.866 -0.643 1.00 0.00 H new ATOM 0 HB2 PHE A 52 6.746 -3.224 -1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.626 -1.482 -1.736 1.00 0.00 H new ATOM 0 HD1 PHE A 52 7.102 -4.650 -3.594 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.667 -0.378 -3.911 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.713 -4.870 -6.038 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.231 -0.602 -6.344 1.00 0.00 H new ATOM 0 HZ PHE A 52 6.284 -2.844 -7.417 1.00 0.00 H new ATOM 469 N SER A 53 9.863 -4.030 -2.815 1.00 0.00 N ATOM 470 CA SER A 53 10.679 -5.248 -2.964 1.00 0.00 C ATOM 471 C SER A 53 12.033 -5.209 -2.229 1.00 0.00 C ATOM 472 O SER A 53 12.764 -6.204 -2.235 1.00 0.00 O ATOM 473 CB SER A 53 10.934 -5.518 -4.454 1.00 0.00 C ATOM 474 OG SER A 53 9.710 -5.601 -5.166 1.00 0.00 O ATOM 0 H SER A 53 9.700 -3.555 -3.703 1.00 0.00 H new ATOM 0 HA SER A 53 10.099 -6.046 -2.501 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.550 -4.722 -4.872 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.491 -6.447 -4.570 1.00 0.00 H new ATOM 0 HG SER A 53 9.894 -5.772 -6.113 1.00 0.00 H new ATOM 480 N LYS A 54 12.386 -4.066 -1.619 1.00 0.00 N ATOM 481 CA LYS A 54 13.666 -3.788 -0.948 1.00 0.00 C ATOM 482 C LYS A 54 13.490 -3.208 0.469 1.00 0.00 C ATOM 483 O LYS A 54 14.489 -2.872 1.110 1.00 0.00 O ATOM 484 CB LYS A 54 14.509 -2.846 -1.835 1.00 0.00 C ATOM 485 CG LYS A 54 14.718 -3.370 -3.268 1.00 0.00 C ATOM 486 CD LYS A 54 15.616 -2.430 -4.083 1.00 0.00 C ATOM 487 CE LYS A 54 15.727 -2.944 -5.523 1.00 0.00 C ATOM 488 NZ LYS A 54 16.592 -2.068 -6.354 1.00 0.00 N ATOM 0 H LYS A 54 11.752 -3.268 -1.579 1.00 0.00 H new ATOM 0 HA LYS A 54 14.187 -4.736 -0.816 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.022 -1.872 -1.881 1.00 0.00 H new ATOM 0 HB3 LYS A 54 15.482 -2.694 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 54 15.166 -4.363 -3.232 1.00 0.00 H new ATOM 0 HG3 LYS A 54 13.753 -3.474 -3.763 1.00 0.00 H new ATOM 0 HD2 LYS A 54 15.203 -1.421 -4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 54 16.606 -2.372 -3.630 1.00 0.00 H new ATOM 0 HE2 LYS A 54 16.132 -3.956 -5.518 1.00 0.00 H new ATOM 0 HE3 LYS A 54 14.733 -3.001 -5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 16.643 -2.447 -7.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 16.192 -1.108 -6.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 17.547 -2.034 -5.944 1.00 0.00 H new ATOM 502 N GLN A 55 12.252 -3.084 0.967 1.00 0.00 N ATOM 503 CA GLN A 55 11.952 -2.576 2.314 1.00 0.00 C ATOM 504 C GLN A 55 10.636 -3.141 2.891 1.00 0.00 C ATOM 505 O GLN A 55 10.661 -3.853 3.897 1.00 0.00 O ATOM 506 CB GLN A 55 11.922 -1.034 2.266 1.00 0.00 C ATOM 507 CG GLN A 55 11.783 -0.401 3.660 1.00 0.00 C ATOM 508 CD GLN A 55 11.691 1.122 3.576 1.00 0.00 C ATOM 509 OE1 GLN A 55 12.684 1.839 3.589 1.00 0.00 O ATOM 510 NE2 GLN A 55 10.500 1.670 3.480 1.00 0.00 N ATOM 0 H GLN A 55 11.418 -3.338 0.438 1.00 0.00 H new ATOM 0 HA GLN A 55 12.738 -2.915 2.989 1.00 0.00 H new ATOM 0 HB2 GLN A 55 12.836 -0.671 1.796 1.00 0.00 H new ATOM 0 HB3 GLN A 55 11.091 -0.710 1.640 1.00 0.00 H new ATOM 0 HG2 GLN A 55 10.893 -0.794 4.152 1.00 0.00 H new ATOM 0 HG3 GLN A 55 12.638 -0.682 4.275 1.00 0.00 H new ATOM 0 HE21 GLN A 55 9.667 1.081 3.468 1.00 0.00 H new ATOM 0 HE22 GLN A 55 10.409 2.684 3.417 1.00 0.00 H new ATOM 519 N CYS A 56 9.495 -2.823 2.269 1.00 0.00 N ATOM 520 CA CYS A 56 8.160 -3.003 2.858 1.00 0.00 C ATOM 521 C CYS A 56 7.494 -4.358 2.533 1.00 0.00 C ATOM 522 O CYS A 56 6.517 -4.739 3.185 1.00 0.00 O ATOM 523 CB CYS A 56 7.278 -1.835 2.390 1.00 0.00 C ATOM 524 SG CYS A 56 8.008 -0.262 2.922 1.00 0.00 S ATOM 0 H CYS A 56 9.471 -2.428 1.329 1.00 0.00 H new ATOM 0 HA CYS A 56 8.275 -3.009 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 56 7.181 -1.853 1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.274 -1.938 2.801 1.00 0.00 H new ATOM 0 HG CYS A 56 7.997 0.579 1.931 1.00 0.00 H new ATOM 529 N ARG A 57 7.992 -5.077 1.520 1.00 0.00 N ATOM 530 CA ARG A 57 7.399 -6.304 0.951 1.00 0.00 C ATOM 531 C ARG A 57 8.452 -7.332 0.486 1.00 0.00 C ATOM 532 O ARG A 57 8.125 -8.246 -0.277 1.00 0.00 O ATOM 533 CB ARG A 57 6.448 -5.896 -0.204 1.00 0.00 C ATOM 534 CG ARG A 57 5.163 -6.745 -0.254 1.00 0.00 C ATOM 535 CD ARG A 57 3.927 -6.013 0.298 1.00 0.00 C ATOM 536 NE ARG A 57 4.161 -5.419 1.630 1.00 0.00 N ATOM 537 CZ ARG A 57 3.353 -4.613 2.290 1.00 0.00 C ATOM 538 NH1 ARG A 57 2.153 -4.334 1.883 1.00 0.00 N ATOM 539 NH2 ARG A 57 3.762 -4.050 3.387 1.00 0.00 N ATOM 0 H ARG A 57 8.858 -4.812 1.050 1.00 0.00 H new ATOM 0 HA ARG A 57 6.840 -6.812 1.736 1.00 0.00 H new ATOM 0 HB2 ARG A 57 6.179 -4.846 -0.092 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.976 -5.990 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 57 4.971 -7.040 -1.286 1.00 0.00 H new ATOM 0 HG3 ARG A 57 5.319 -7.661 0.316 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.634 -5.227 -0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.093 -6.712 0.358 1.00 0.00 H new ATOM 0 HE ARG A 57 5.041 -5.658 2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.799 -4.744 1.019 1.00 0.00 H new ATOM 0 HH12 ARG A 57 1.563 -3.704 2.427 1.00 0.00 H new ATOM 0 HH21 ARG A 57 4.704 -4.232 3.733 1.00 0.00 H new ATOM 0 HH22 ARG A 57 3.141 -3.425 3.902 1.00 0.00 H new ATOM 553 N SER A 58 9.708 -7.165 0.922 1.00 0.00 N ATOM 554 CA SER A 58 10.892 -7.993 0.606 1.00 0.00 C ATOM 555 C SER A 58 10.652 -9.508 0.709 1.00 0.00 C ATOM 556 O SER A 58 10.142 -9.973 1.754 1.00 0.00 O ATOM 557 CB SER A 58 12.057 -7.605 1.519 1.00 0.00 C ATOM 558 OG SER A 58 12.287 -6.205 1.445 1.00 0.00 O ATOM 559 OXT SER A 58 11.016 -10.231 -0.247 1.00 0.00 O ATOM 0 H SER A 58 9.946 -6.396 1.549 1.00 0.00 H new ATOM 0 HA SER A 58 11.125 -7.788 -0.439 1.00 0.00 H new ATOM 0 HB2 SER A 58 11.835 -7.892 2.547 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.956 -8.146 1.224 1.00 0.00 H new ATOM 0 HG SER A 58 13.033 -5.964 2.033 1.00 0.00 H new