USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 38 HIS HE2 : A 38 HIS NE2 : A1050 ZNZN :(H bumps) USER MOD Single : A 28 GLN : amide:sc= 0.514 K(o=0.51,f=-0.0084) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= 1.05 (180deg=0.81) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc= 1.66 (180deg=1.63) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -179:sc= 1.18 (180deg=1.12) USER MOD Single : A 47 GLN : amide:sc= 1.04 K(o=1,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -9.448 -1.787 2.407 1.00 0.00 N ATOM 2 CA ARG A 23 -8.746 -0.826 1.519 1.00 0.00 C ATOM 3 C ARG A 23 -9.103 0.611 1.912 1.00 0.00 C ATOM 4 O ARG A 23 -10.099 1.173 1.456 1.00 0.00 O ATOM 5 CB ARG A 23 -8.996 -1.127 0.026 1.00 0.00 C ATOM 6 CG ARG A 23 -8.114 -0.311 -0.943 1.00 0.00 C ATOM 7 CD ARG A 23 -6.758 -0.951 -1.280 1.00 0.00 C ATOM 8 NE ARG A 23 -5.765 -0.896 -0.189 1.00 0.00 N ATOM 9 CZ ARG A 23 -4.535 -1.369 -0.236 1.00 0.00 C ATOM 10 NH1 ARG A 23 -4.083 -2.029 -1.258 1.00 0.00 N ATOM 11 NH2 ARG A 23 -3.751 -1.173 0.772 1.00 0.00 N ATOM 0 HA ARG A 23 -7.672 -0.945 1.659 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.825 -2.189 -0.152 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.044 -0.930 -0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.666 -0.155 -1.870 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.937 0.673 -0.509 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.921 -1.994 -1.553 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.344 -0.453 -2.156 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.057 -0.451 0.681 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.686 -2.198 -2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.125 -2.379 -1.256 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.087 -0.660 1.587 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.796 -1.532 0.753 1.00 0.00 H new ATOM 27 N ALA A 24 -8.288 1.190 2.789 1.00 0.00 N ATOM 28 CA ALA A 24 -8.398 2.531 3.363 1.00 0.00 C ATOM 29 C ALA A 24 -7.000 2.994 3.834 1.00 0.00 C ATOM 30 O ALA A 24 -6.746 3.079 5.042 1.00 0.00 O ATOM 31 CB ALA A 24 -9.435 2.506 4.499 1.00 0.00 C ATOM 0 H ALA A 24 -7.469 0.697 3.146 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.745 3.252 2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.523 3.502 4.933 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.402 2.196 4.102 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.116 1.802 5.268 1.00 0.00 H new ATOM 37 N PRO A 25 -6.043 3.235 2.914 1.00 0.00 N ATOM 38 CA PRO A 25 -4.645 3.487 3.273 1.00 0.00 C ATOM 39 C PRO A 25 -4.451 4.747 4.134 1.00 0.00 C ATOM 40 O PRO A 25 -3.490 4.811 4.899 1.00 0.00 O ATOM 41 CB PRO A 25 -3.876 3.541 1.948 1.00 0.00 C ATOM 42 CG PRO A 25 -4.943 3.911 0.918 1.00 0.00 C ATOM 43 CD PRO A 25 -6.202 3.240 1.465 1.00 0.00 C ATOM 0 HA PRO A 25 -4.265 2.692 3.914 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.077 4.282 1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.412 2.582 1.716 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.066 4.991 0.835 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.689 3.542 -0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -7.098 3.787 1.170 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -6.306 2.226 1.078 1.00 0.00 H new ATOM 51 N ARG A 26 -5.392 5.703 4.106 1.00 0.00 N ATOM 52 CA ARG A 26 -5.416 6.902 4.969 1.00 0.00 C ATOM 53 C ARG A 26 -5.276 6.596 6.470 1.00 0.00 C ATOM 54 O ARG A 26 -4.574 7.333 7.164 1.00 0.00 O ATOM 55 CB ARG A 26 -6.695 7.707 4.665 1.00 0.00 C ATOM 56 CG ARG A 26 -6.785 9.015 5.470 1.00 0.00 C ATOM 57 CD ARG A 26 -8.005 9.846 5.056 1.00 0.00 C ATOM 58 NE ARG A 26 -8.182 11.019 5.936 1.00 0.00 N ATOM 59 CZ ARG A 26 -7.559 12.185 5.866 1.00 0.00 C ATOM 60 NH1 ARG A 26 -6.679 12.453 4.942 1.00 0.00 N ATOM 61 NH2 ARG A 26 -7.811 13.116 6.741 1.00 0.00 N ATOM 0 H ARG A 26 -6.183 5.665 3.464 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.535 7.498 4.732 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.728 7.939 3.600 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.567 7.091 4.884 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.844 8.785 6.534 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.877 9.599 5.320 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.888 10.178 4.024 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.900 9.224 5.092 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.865 10.919 6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.449 11.751 4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.221 13.364 4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.490 12.948 7.483 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.329 14.013 6.684 1.00 0.00 H new ATOM 75 N ARG A 27 -5.883 5.507 6.972 1.00 0.00 N ATOM 76 CA ARG A 27 -5.793 5.104 8.399 1.00 0.00 C ATOM 77 C ARG A 27 -4.568 4.238 8.741 1.00 0.00 C ATOM 78 O ARG A 27 -4.386 3.877 9.902 1.00 0.00 O ATOM 79 CB ARG A 27 -7.141 4.535 8.910 1.00 0.00 C ATOM 80 CG ARG A 27 -7.631 3.161 8.407 1.00 0.00 C ATOM 81 CD ARG A 27 -6.771 1.981 8.886 1.00 0.00 C ATOM 82 NE ARG A 27 -7.354 0.660 8.576 1.00 0.00 N ATOM 83 CZ ARG A 27 -7.220 -0.016 7.447 1.00 0.00 C ATOM 84 NH1 ARG A 27 -6.764 0.524 6.360 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.541 -1.274 7.371 1.00 0.00 N ATOM 0 H ARG A 27 -6.451 4.877 6.406 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.607 6.017 8.965 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.081 4.481 9.997 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.914 5.264 8.670 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.658 3.008 8.739 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.646 3.168 7.317 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.785 2.051 8.426 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.627 2.061 9.963 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.917 0.225 9.307 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.492 1.507 6.354 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.677 -0.034 5.511 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.904 -1.758 8.192 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.430 -1.776 6.490 1.00 0.00 H new ATOM 99 N GLN A 28 -3.746 3.892 7.745 1.00 0.00 N ATOM 100 CA GLN A 28 -2.635 2.930 7.856 1.00 0.00 C ATOM 101 C GLN A 28 -1.280 3.497 7.390 1.00 0.00 C ATOM 102 O GLN A 28 -0.235 2.944 7.743 1.00 0.00 O ATOM 103 CB GLN A 28 -3.032 1.669 7.053 1.00 0.00 C ATOM 104 CG GLN A 28 -2.050 0.488 7.112 1.00 0.00 C ATOM 105 CD GLN A 28 -1.787 -0.004 8.535 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.480 -0.861 9.065 1.00 0.00 O ATOM 107 NE2 GLN A 28 -0.772 0.507 9.199 1.00 0.00 N ATOM 0 H GLN A 28 -3.835 4.284 6.808 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.481 2.689 8.908 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.002 1.326 7.412 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.162 1.955 6.009 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.445 -0.335 6.517 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.105 0.786 6.657 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -0.188 1.222 8.766 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.570 0.188 10.146 1.00 0.00 H new ATOM 116 N GLY A 29 -1.271 4.572 6.594 1.00 0.00 N ATOM 117 CA GLY A 29 -0.075 5.128 5.946 1.00 0.00 C ATOM 118 C GLY A 29 0.733 4.091 5.155 1.00 0.00 C ATOM 119 O GLY A 29 1.961 4.172 5.145 1.00 0.00 O ATOM 0 H GLY A 29 -2.119 5.095 6.376 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.376 5.931 5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.567 5.573 6.707 1.00 0.00 H new ATOM 123 N CYS A 30 0.057 3.081 4.588 1.00 0.00 N ATOM 124 CA CYS A 30 0.594 1.829 4.035 1.00 0.00 C ATOM 125 C CYS A 30 1.656 1.084 4.889 1.00 0.00 C ATOM 126 O CYS A 30 2.316 0.175 4.380 1.00 0.00 O ATOM 127 CB CYS A 30 1.038 2.068 2.577 1.00 0.00 C ATOM 128 SG CYS A 30 -0.364 1.908 1.436 1.00 0.00 S ATOM 0 H CYS A 30 -0.958 3.122 4.497 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.229 1.114 4.061 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.475 3.062 2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.814 1.352 2.307 1.00 0.00 H new ATOM 133 N TRP A 31 1.832 1.398 6.177 1.00 0.00 N ATOM 134 CA TRP A 31 2.923 0.839 6.998 1.00 0.00 C ATOM 135 C TRP A 31 2.851 -0.686 7.216 1.00 0.00 C ATOM 136 O TRP A 31 3.888 -1.328 7.400 1.00 0.00 O ATOM 137 CB TRP A 31 3.031 1.597 8.332 1.00 0.00 C ATOM 138 CG TRP A 31 4.380 2.198 8.584 1.00 0.00 C ATOM 139 CD1 TRP A 31 5.547 1.514 8.631 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.732 3.601 8.795 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.593 2.392 8.838 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.149 3.693 8.937 1.00 0.00 C ATOM 143 CE3 TRP A 31 3.998 4.808 8.879 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.808 4.917 9.135 1.00 0.00 C ATOM 145 CZ3 TRP A 31 4.650 6.041 9.087 1.00 0.00 C ATOM 146 CH2 TRP A 31 6.050 6.098 9.210 1.00 0.00 C ATOM 0 H TRP A 31 1.227 2.044 6.683 1.00 0.00 H new ATOM 0 HA TRP A 31 3.836 0.988 6.421 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.283 2.389 8.349 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.791 0.914 9.147 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.645 0.444 8.523 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.571 2.113 8.909 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.923 4.785 8.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.883 4.950 9.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 4.069 6.949 9.152 1.00 0.00 H new ATOM 0 HH2 TRP A 31 6.542 7.048 9.362 1.00 0.00 H new ATOM 157 N LYS A 32 1.647 -1.276 7.132 1.00 0.00 N ATOM 158 CA LYS A 32 1.405 -2.736 7.158 1.00 0.00 C ATOM 159 C LYS A 32 1.049 -3.311 5.778 1.00 0.00 C ATOM 160 O LYS A 32 1.290 -4.495 5.539 1.00 0.00 O ATOM 161 CB LYS A 32 0.317 -3.028 8.211 1.00 0.00 C ATOM 162 CG LYS A 32 -0.011 -4.506 8.502 1.00 0.00 C ATOM 163 CD LYS A 32 1.032 -5.298 9.317 1.00 0.00 C ATOM 164 CE LYS A 32 2.340 -5.690 8.611 1.00 0.00 C ATOM 165 NZ LYS A 32 2.115 -6.505 7.387 1.00 0.00 N ATOM 0 H LYS A 32 0.786 -0.737 7.041 1.00 0.00 H new ATOM 0 HA LYS A 32 2.330 -3.241 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.620 -2.560 9.147 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.602 -2.536 7.891 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.961 -4.545 9.035 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.158 -5.016 7.550 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.289 -4.708 10.197 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.556 -6.211 9.674 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.888 -4.786 8.344 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.967 -6.250 9.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.001 -6.977 7.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.385 -7.221 7.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.802 -5.887 6.611 1.00 0.00 H new ATOM 179 N CYS A 33 0.540 -2.478 4.865 1.00 0.00 N ATOM 180 CA CYS A 33 0.349 -2.788 3.445 1.00 0.00 C ATOM 181 C CYS A 33 1.693 -3.127 2.761 1.00 0.00 C ATOM 182 O CYS A 33 1.813 -4.130 2.053 1.00 0.00 O ATOM 183 CB CYS A 33 -0.333 -1.557 2.832 1.00 0.00 C ATOM 184 SG CYS A 33 -0.673 -1.800 1.077 1.00 0.00 S ATOM 0 H CYS A 33 0.238 -1.533 5.104 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.271 -3.674 3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.265 -1.354 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.304 -0.683 2.963 1.00 0.00 H new ATOM 189 N GLY A 34 2.732 -2.332 3.037 1.00 0.00 N ATOM 190 CA GLY A 34 4.115 -2.637 2.660 1.00 0.00 C ATOM 191 C GLY A 34 5.031 -1.442 2.385 1.00 0.00 C ATOM 192 O GLY A 34 6.041 -1.640 1.718 1.00 0.00 O ATOM 0 H GLY A 34 2.634 -1.447 3.535 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.562 -3.232 3.457 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.095 -3.263 1.768 1.00 0.00 H new ATOM 196 N LYS A 35 4.726 -0.215 2.839 1.00 0.00 N ATOM 197 CA LYS A 35 5.502 1.018 2.544 1.00 0.00 C ATOM 198 C LYS A 35 7.017 0.912 2.799 1.00 0.00 C ATOM 199 O LYS A 35 7.803 1.606 2.155 1.00 0.00 O ATOM 200 CB LYS A 35 4.889 2.201 3.315 1.00 0.00 C ATOM 201 CG LYS A 35 5.480 3.558 2.887 1.00 0.00 C ATOM 202 CD LYS A 35 4.804 4.748 3.573 1.00 0.00 C ATOM 203 CE LYS A 35 5.093 4.764 5.082 1.00 0.00 C ATOM 204 NZ LYS A 35 4.273 5.786 5.771 1.00 0.00 N ATOM 0 H LYS A 35 3.917 -0.041 3.435 1.00 0.00 H new ATOM 0 HA LYS A 35 5.423 1.179 1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.811 2.213 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.053 2.058 4.383 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.546 3.572 3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.383 3.666 1.807 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.156 5.677 3.124 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.728 4.702 3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.886 3.781 5.505 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.150 4.967 5.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.412 5.707 6.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.561 6.734 5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.269 5.636 5.545 1.00 0.00 H new ATOM 218 N THR A 36 7.433 0.002 3.679 1.00 0.00 N ATOM 219 CA THR A 36 8.833 -0.401 3.909 1.00 0.00 C ATOM 220 C THR A 36 9.587 -0.871 2.648 1.00 0.00 C ATOM 221 O THR A 36 10.822 -0.872 2.650 1.00 0.00 O ATOM 222 CB THR A 36 8.899 -1.498 4.985 1.00 0.00 C ATOM 223 OG1 THR A 36 8.064 -2.580 4.621 1.00 0.00 O ATOM 224 CG2 THR A 36 8.417 -0.990 6.348 1.00 0.00 C ATOM 0 H THR A 36 6.780 -0.500 4.281 1.00 0.00 H new ATOM 0 HA THR A 36 9.341 0.504 4.242 1.00 0.00 H new ATOM 0 HB THR A 36 9.942 -1.806 5.059 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.112 -3.276 5.309 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.480 -1.796 7.079 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.045 -0.159 6.669 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.383 -0.654 6.266 1.00 0.00 H new ATOM 232 N GLY A 37 8.888 -1.216 1.555 1.00 0.00 N ATOM 233 CA GLY A 37 9.495 -1.498 0.243 1.00 0.00 C ATOM 234 C GLY A 37 8.557 -1.569 -0.980 1.00 0.00 C ATOM 235 O GLY A 37 9.057 -1.627 -2.106 1.00 0.00 O ATOM 0 H GLY A 37 7.872 -1.308 1.557 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.244 -0.730 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.024 -2.448 0.315 1.00 0.00 H new ATOM 239 N HIS A 38 7.228 -1.578 -0.810 1.00 0.00 N ATOM 240 CA HIS A 38 6.256 -1.688 -1.910 1.00 0.00 C ATOM 241 C HIS A 38 6.158 -0.421 -2.786 1.00 0.00 C ATOM 242 O HIS A 38 6.599 0.666 -2.404 1.00 0.00 O ATOM 243 CB HIS A 38 4.874 -2.139 -1.376 1.00 0.00 C ATOM 244 CG HIS A 38 3.934 -1.092 -0.804 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.116 0.273 -0.733 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.672 -1.341 -0.326 1.00 0.00 C ATOM 247 CE1 HIS A 38 2.997 0.828 -0.237 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.080 -0.121 0.032 1.00 0.00 N ATOM 0 H HIS A 38 6.790 -1.508 0.108 1.00 0.00 H new ATOM 0 HA HIS A 38 6.634 -2.460 -2.580 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.353 -2.641 -2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.047 -2.886 -0.601 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.958 0.777 -1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.211 -2.314 -0.240 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.853 1.886 -0.077 1.00 0.00 H new ATOM 256 N VAL A 39 5.479 -0.555 -3.928 1.00 0.00 N ATOM 257 CA VAL A 39 5.194 0.501 -4.920 1.00 0.00 C ATOM 258 C VAL A 39 3.708 0.408 -5.306 1.00 0.00 C ATOM 259 O VAL A 39 3.082 -0.630 -5.089 1.00 0.00 O ATOM 260 CB VAL A 39 6.130 0.329 -6.147 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.950 1.410 -7.223 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.611 0.366 -5.739 1.00 0.00 C ATOM 0 H VAL A 39 5.088 -1.454 -4.207 1.00 0.00 H new ATOM 0 HA VAL A 39 5.384 1.492 -4.507 1.00 0.00 H new ATOM 0 HB VAL A 39 5.848 -0.641 -6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.638 1.221 -8.047 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.925 1.387 -7.594 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.159 2.390 -6.793 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.235 0.243 -6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.835 1.323 -5.268 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.815 -0.441 -5.036 1.00 0.00 H new ATOM 272 N MET A 40 3.121 1.450 -5.905 1.00 0.00 N ATOM 273 CA MET A 40 1.719 1.459 -6.373 1.00 0.00 C ATOM 274 C MET A 40 1.333 0.304 -7.328 1.00 0.00 C ATOM 275 O MET A 40 0.157 -0.039 -7.435 1.00 0.00 O ATOM 276 CB MET A 40 1.384 2.826 -6.995 1.00 0.00 C ATOM 277 CG MET A 40 2.153 3.117 -8.292 1.00 0.00 C ATOM 278 SD MET A 40 1.781 4.734 -9.020 1.00 0.00 S ATOM 279 CE MET A 40 2.846 4.646 -10.487 1.00 0.00 C ATOM 0 H MET A 40 3.609 2.328 -6.084 1.00 0.00 H new ATOM 0 HA MET A 40 1.112 1.288 -5.484 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.314 2.870 -7.199 1.00 0.00 H new ATOM 0 HB3 MET A 40 1.603 3.609 -6.269 1.00 0.00 H new ATOM 0 HG2 MET A 40 3.222 3.058 -8.090 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.923 2.340 -9.021 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.747 5.566 -11.064 1.00 0.00 H new ATOM 0 HE2 MET A 40 3.883 4.522 -10.177 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.548 3.798 -11.103 1.00 0.00 H new ATOM 289 N ALA A 41 2.311 -0.329 -7.990 1.00 0.00 N ATOM 290 CA ALA A 41 2.137 -1.536 -8.809 1.00 0.00 C ATOM 291 C ALA A 41 2.001 -2.852 -7.997 1.00 0.00 C ATOM 292 O ALA A 41 1.719 -3.907 -8.574 1.00 0.00 O ATOM 293 CB ALA A 41 3.332 -1.609 -9.770 1.00 0.00 C ATOM 0 H ALA A 41 3.278 -0.004 -7.969 1.00 0.00 H new ATOM 0 HA ALA A 41 1.190 -1.450 -9.341 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.240 -2.495 -10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.348 -0.719 -10.399 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.257 -1.665 -9.196 1.00 0.00 H new ATOM 299 N LYS A 42 2.200 -2.801 -6.671 1.00 0.00 N ATOM 300 CA LYS A 42 2.266 -3.950 -5.742 1.00 0.00 C ATOM 301 C LYS A 42 1.365 -3.774 -4.512 1.00 0.00 C ATOM 302 O LYS A 42 0.783 -4.750 -4.047 1.00 0.00 O ATOM 303 CB LYS A 42 3.743 -4.142 -5.344 1.00 0.00 C ATOM 304 CG LYS A 42 4.064 -5.403 -4.524 1.00 0.00 C ATOM 305 CD LYS A 42 3.743 -6.707 -5.269 1.00 0.00 C ATOM 306 CE LYS A 42 4.480 -7.877 -4.607 1.00 0.00 C ATOM 307 NZ LYS A 42 4.137 -9.177 -5.238 1.00 0.00 N ATOM 0 H LYS A 42 2.326 -1.912 -6.188 1.00 0.00 H new ATOM 0 HA LYS A 42 1.887 -4.841 -6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.344 -4.162 -6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.060 -3.270 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.121 -5.396 -4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.499 -5.376 -3.592 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.668 -6.889 -5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.040 -6.622 -6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.556 -7.713 -4.675 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.229 -7.911 -3.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.643 -9.944 -4.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.112 -9.338 -5.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.416 -9.161 -6.240 1.00 0.00 H new ATOM 321 N CYS A 43 1.169 -2.537 -4.049 1.00 0.00 N ATOM 322 CA CYS A 43 0.201 -2.141 -3.021 1.00 0.00 C ATOM 323 C CYS A 43 -1.216 -2.770 -3.189 1.00 0.00 C ATOM 324 O CYS A 43 -1.749 -3.278 -2.194 1.00 0.00 O ATOM 325 CB CYS A 43 0.228 -0.601 -2.977 1.00 0.00 C ATOM 326 SG CYS A 43 -0.915 0.074 -1.745 1.00 0.00 S ATOM 0 H CYS A 43 1.708 -1.744 -4.398 1.00 0.00 H new ATOM 0 HA CYS A 43 0.488 -2.546 -2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.240 -0.264 -2.753 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.028 -0.207 -3.961 1.00 0.00 H new ATOM 331 N PRO A 44 -1.822 -2.848 -4.401 1.00 0.00 N ATOM 332 CA PRO A 44 -3.103 -3.533 -4.644 1.00 0.00 C ATOM 333 C PRO A 44 -3.204 -4.998 -4.183 1.00 0.00 C ATOM 334 O PRO A 44 -4.311 -5.486 -3.959 1.00 0.00 O ATOM 335 CB PRO A 44 -3.347 -3.438 -6.153 1.00 0.00 C ATOM 336 CG PRO A 44 -2.629 -2.151 -6.538 1.00 0.00 C ATOM 337 CD PRO A 44 -1.409 -2.170 -5.623 1.00 0.00 C ATOM 0 HA PRO A 44 -3.858 -3.036 -4.035 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.941 -4.300 -6.682 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.411 -3.392 -6.387 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.347 -2.143 -7.591 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.251 -1.272 -6.368 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.577 -2.693 -6.095 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.068 -1.157 -5.409 1.00 0.00 H new ATOM 345 N GLU A 45 -2.085 -5.706 -4.010 1.00 0.00 N ATOM 346 CA GLU A 45 -2.039 -7.084 -3.490 1.00 0.00 C ATOM 347 C GLU A 45 -2.487 -7.193 -2.013 1.00 0.00 C ATOM 348 O GLU A 45 -2.846 -8.279 -1.551 1.00 0.00 O ATOM 349 CB GLU A 45 -0.598 -7.587 -3.690 1.00 0.00 C ATOM 350 CG GLU A 45 -0.311 -9.048 -3.332 1.00 0.00 C ATOM 351 CD GLU A 45 1.181 -9.335 -3.562 1.00 0.00 C ATOM 352 OE1 GLU A 45 1.543 -9.967 -4.583 1.00 0.00 O ATOM 353 OE2 GLU A 45 2.016 -8.878 -2.744 1.00 0.00 O ATOM 0 H GLU A 45 -1.162 -5.333 -4.231 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.750 -7.705 -4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.330 -7.436 -4.736 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.065 -6.957 -3.097 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.575 -9.240 -2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.921 -9.713 -3.944 1.00 0.00 H new ATOM 360 N ARG A 46 -2.511 -6.074 -1.270 1.00 0.00 N ATOM 361 CA ARG A 46 -2.705 -6.013 0.193 1.00 0.00 C ATOM 362 C ARG A 46 -3.961 -5.224 0.574 1.00 0.00 C ATOM 363 O ARG A 46 -3.912 -4.260 1.336 1.00 0.00 O ATOM 364 CB ARG A 46 -1.430 -5.488 0.886 1.00 0.00 C ATOM 365 CG ARG A 46 -0.172 -6.320 0.590 1.00 0.00 C ATOM 366 CD ARG A 46 0.666 -5.727 -0.553 1.00 0.00 C ATOM 367 NE ARG A 46 1.745 -6.650 -0.944 1.00 0.00 N ATOM 368 CZ ARG A 46 2.916 -6.817 -0.369 1.00 0.00 C ATOM 369 NH1 ARG A 46 3.328 -6.100 0.637 1.00 0.00 N ATOM 370 NH2 ARG A 46 3.685 -7.758 -0.828 1.00 0.00 N ATOM 0 H ARG A 46 -2.391 -5.150 -1.686 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.876 -7.026 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.255 -4.459 0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.596 -5.469 1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.439 -6.383 1.490 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.465 -7.338 0.332 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.026 -5.524 -1.412 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.092 -4.774 -0.241 1.00 0.00 H new ATOM 0 HE ARG A 46 1.561 -7.232 -1.762 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.732 -5.365 1.018 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.247 -6.273 1.044 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.373 -8.336 -1.608 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.601 -7.918 -0.408 1.00 0.00 H new ATOM 384 N GLN A 47 -5.106 -5.645 0.031 1.00 0.00 N ATOM 385 CA GLN A 47 -6.435 -5.035 0.229 1.00 0.00 C ATOM 386 C GLN A 47 -6.851 -4.819 1.702 1.00 0.00 C ATOM 387 O GLN A 47 -7.702 -3.970 1.968 1.00 0.00 O ATOM 388 CB GLN A 47 -7.499 -5.889 -0.487 1.00 0.00 C ATOM 389 CG GLN A 47 -7.362 -5.921 -2.019 1.00 0.00 C ATOM 390 CD GLN A 47 -7.634 -4.572 -2.684 1.00 0.00 C ATOM 391 OE1 GLN A 47 -8.617 -3.893 -2.415 1.00 0.00 O ATOM 392 NE2 GLN A 47 -6.775 -4.119 -3.570 1.00 0.00 N ATOM 0 H GLN A 47 -5.140 -6.456 -0.587 1.00 0.00 H new ATOM 0 HA GLN A 47 -6.364 -4.035 -0.199 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.444 -6.909 -0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.487 -5.507 -0.231 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -6.356 -6.249 -2.279 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.053 -6.662 -2.422 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -5.950 -4.669 -3.808 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.934 -3.217 -4.019 1.00 0.00 H new ATOM 401 N ALA A 48 -6.251 -5.537 2.660 1.00 0.00 N ATOM 402 CA ALA A 48 -6.438 -5.330 4.102 1.00 0.00 C ATOM 403 C ALA A 48 -6.015 -3.927 4.607 1.00 0.00 C ATOM 404 O ALA A 48 -6.513 -3.475 5.645 1.00 0.00 O ATOM 405 CB ALA A 48 -5.668 -6.432 4.841 1.00 0.00 C ATOM 0 H ALA A 48 -5.605 -6.298 2.448 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.507 -5.384 4.308 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -5.790 -6.302 5.916 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.056 -7.407 4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.610 -6.371 4.586 1.00 0.00 H new ATOM 411 N GLY A 49 -5.132 -3.230 3.874 1.00 0.00 N ATOM 412 CA GLY A 49 -4.801 -1.812 4.087 1.00 0.00 C ATOM 413 C GLY A 49 -5.883 -0.908 3.525 1.00 0.00 C ATOM 414 O GLY A 49 -5.626 -0.187 2.542 1.00 0.00 O ATOM 415 OXT GLY A 49 -7.009 -0.925 4.058 1.00 0.00 O ATOM 0 H GLY A 49 -4.616 -3.647 3.099 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.680 -1.620 5.153 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.848 -1.582 3.611 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.039 0.096 0.228 1.00 0.00 ZN