USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 456 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 Single : A 1 GLY N :NH3+ -110:sc= 0.0753 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.71! C(o=-3.7!,f=-7.1!) USER MOD Single : A 18 THR OG1 : rot 145:sc= -2.08! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.442 K(o=-0.44,f=-2.7!) USER MOD Single : A 35 GLN : amide:sc= -0.325 X(o=-0.33,f=-0.22) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -60:sc= -2.66! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.3) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0511 USER MOD Single : A 60 GLN :FLIP amide:sc= -2.81 F(o=-4.3!,f=-2.8) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -1.03 F(o=-3.3!,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.387 -9.036 -2.887 1.00 0.00 N ATOM 2 CA GLY A 1 15.088 -8.140 -1.734 1.00 0.00 C ATOM 3 C GLY A 1 14.347 -6.898 -2.230 1.00 0.00 C ATOM 4 O GLY A 1 14.461 -6.509 -3.374 1.00 0.00 O ATOM 0 H1 GLY A 1 14.800 -9.892 -2.823 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.178 -8.539 -3.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.392 -9.303 -2.868 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.482 -8.668 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.013 -7.850 -1.236 1.00 0.00 H new ATOM 10 N LYS A 2 13.584 -6.272 -1.375 1.00 0.00 N ATOM 11 CA LYS A 2 12.834 -5.054 -1.795 1.00 0.00 C ATOM 12 C LYS A 2 11.881 -4.636 -0.673 1.00 0.00 C ATOM 13 O LYS A 2 11.470 -5.443 0.136 1.00 0.00 O ATOM 14 CB LYS A 2 12.029 -5.361 -3.059 1.00 0.00 C ATOM 15 CG LYS A 2 11.297 -6.695 -2.888 1.00 0.00 C ATOM 16 CD LYS A 2 9.934 -6.622 -3.577 1.00 0.00 C ATOM 17 CE LYS A 2 9.786 -7.796 -4.545 1.00 0.00 C ATOM 18 NZ LYS A 2 10.328 -7.414 -5.880 1.00 0.00 N ATOM 0 H LYS A 2 13.448 -6.552 -0.404 1.00 0.00 H new ATOM 0 HA LYS A 2 13.536 -4.245 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 2 11.312 -4.562 -3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 2 12.692 -5.406 -3.923 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.889 -7.504 -3.315 1.00 0.00 H new ATOM 0 HG3 LYS A 2 11.169 -6.919 -1.829 1.00 0.00 H new ATOM 0 HD2 LYS A 2 9.137 -6.648 -2.833 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.837 -5.679 -4.115 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.318 -8.667 -4.161 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.737 -8.077 -4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.227 -8.213 -6.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 9.802 -6.595 -6.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.334 -7.166 -5.788 1.00 0.00 H new ATOM 32 N GLU A 3 11.527 -3.381 -0.613 1.00 0.00 N ATOM 33 CA GLU A 3 10.601 -2.923 0.461 1.00 0.00 C ATOM 34 C GLU A 3 10.206 -1.465 0.224 1.00 0.00 C ATOM 35 O GLU A 3 10.109 -0.682 1.147 1.00 0.00 O ATOM 36 CB GLU A 3 11.292 -3.050 1.821 1.00 0.00 C ATOM 37 CG GLU A 3 12.748 -2.596 1.699 1.00 0.00 C ATOM 38 CD GLU A 3 12.790 -1.123 1.289 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.309 -0.303 2.051 1.00 0.00 O ATOM 40 OE2 GLU A 3 13.303 -0.842 0.218 1.00 0.00 O ATOM 0 H GLU A 3 11.838 -2.655 -1.259 1.00 0.00 H new ATOM 0 HA GLU A 3 9.705 -3.543 0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.772 -2.444 2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.250 -4.083 2.167 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.264 -2.735 2.649 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.269 -3.205 0.961 1.00 0.00 H new ATOM 47 N CYS A 4 9.961 -1.097 -1.003 1.00 0.00 N ATOM 48 CA CYS A 4 9.554 0.308 -1.285 1.00 0.00 C ATOM 49 C CYS A 4 8.330 0.305 -2.204 1.00 0.00 C ATOM 50 O CYS A 4 8.440 0.394 -3.411 1.00 0.00 O ATOM 51 CB CYS A 4 10.701 1.073 -1.960 1.00 0.00 C ATOM 52 SG CYS A 4 11.973 1.524 -0.742 1.00 0.00 S ATOM 0 H CYS A 4 10.025 -1.705 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 4 9.310 0.802 -0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.143 0.459 -2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.313 1.972 -2.439 1.00 0.00 H new ATOM 57 N ASP A 5 7.165 0.197 -1.630 1.00 0.00 N ATOM 58 CA ASP A 5 5.913 0.178 -2.441 1.00 0.00 C ATOM 59 C ASP A 5 5.812 1.453 -3.282 1.00 0.00 C ATOM 60 O ASP A 5 5.243 1.455 -4.355 1.00 0.00 O ATOM 61 CB ASP A 5 4.707 0.093 -1.502 1.00 0.00 C ATOM 62 CG ASP A 5 3.523 -0.524 -2.248 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.873 0.196 -2.988 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.286 -1.707 -2.068 1.00 0.00 O ATOM 0 H ASP A 5 7.024 0.120 -0.623 1.00 0.00 H new ATOM 0 HA ASP A 5 5.929 -0.686 -3.105 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.954 -0.510 -0.628 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.444 1.087 -1.139 1.00 0.00 H new ATOM 69 N CYS A 6 6.352 2.540 -2.805 1.00 0.00 N ATOM 70 CA CYS A 6 6.271 3.808 -3.584 1.00 0.00 C ATOM 71 C CYS A 6 7.677 4.276 -3.962 1.00 0.00 C ATOM 72 O CYS A 6 8.665 3.808 -3.431 1.00 0.00 O ATOM 73 CB CYS A 6 5.593 4.884 -2.733 1.00 0.00 C ATOM 74 SG CYS A 6 6.705 5.389 -1.396 1.00 0.00 S ATOM 0 H CYS A 6 6.844 2.606 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 6 5.692 3.635 -4.491 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.337 5.744 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.660 4.501 -2.319 1.00 0.00 H new ATOM 79 N SER A 7 7.770 5.207 -4.869 1.00 0.00 N ATOM 80 CA SER A 7 9.106 5.722 -5.277 1.00 0.00 C ATOM 81 C SER A 7 9.297 7.132 -4.712 1.00 0.00 C ATOM 82 O SER A 7 10.343 7.731 -4.854 1.00 0.00 O ATOM 83 CB SER A 7 9.193 5.767 -6.803 1.00 0.00 C ATOM 84 OG SER A 7 8.247 6.706 -7.300 1.00 0.00 O ATOM 0 H SER A 7 6.977 5.635 -5.347 1.00 0.00 H new ATOM 0 HA SER A 7 9.885 5.064 -4.891 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.199 6.048 -7.113 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.995 4.779 -7.219 1.00 0.00 H new ATOM 0 HG SER A 7 8.301 6.739 -8.278 1.00 0.00 H new ATOM 90 N SER A 8 8.290 7.667 -4.070 1.00 0.00 N ATOM 91 CA SER A 8 8.412 9.037 -3.497 1.00 0.00 C ATOM 92 C SER A 8 8.112 8.991 -1.994 1.00 0.00 C ATOM 93 O SER A 8 7.149 8.374 -1.580 1.00 0.00 O ATOM 94 CB SER A 8 7.412 9.962 -4.184 1.00 0.00 C ATOM 95 OG SER A 8 8.109 10.857 -5.041 1.00 0.00 O ATOM 0 H SER A 8 7.389 7.213 -3.919 1.00 0.00 H new ATOM 0 HA SER A 8 9.424 9.409 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.693 9.377 -4.758 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.846 10.521 -3.439 1.00 0.00 H new ATOM 0 HG SER A 8 7.468 11.451 -5.485 1.00 0.00 H new ATOM 101 N PRO A 9 8.942 9.647 -1.219 1.00 0.00 N ATOM 102 CA PRO A 9 8.784 9.699 0.245 1.00 0.00 C ATOM 103 C PRO A 9 7.713 10.726 0.633 1.00 0.00 C ATOM 104 O PRO A 9 7.533 11.037 1.793 1.00 0.00 O ATOM 105 CB PRO A 9 10.162 10.144 0.739 1.00 0.00 C ATOM 106 CG PRO A 9 10.839 10.865 -0.452 1.00 0.00 C ATOM 107 CD PRO A 9 10.113 10.392 -1.725 1.00 0.00 C ATOM 0 HA PRO A 9 8.466 8.749 0.674 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.071 10.811 1.596 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.754 9.288 1.063 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.764 11.947 -0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 9 11.901 10.622 -0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.811 11.234 -2.347 1.00 0.00 H new ATOM 0 HD3 PRO A 9 10.754 9.758 -2.337 1.00 0.00 H new ATOM 115 N GLU A 10 7.007 11.257 -0.328 1.00 0.00 N ATOM 116 CA GLU A 10 5.956 12.263 -0.009 1.00 0.00 C ATOM 117 C GLU A 10 4.577 11.698 -0.356 1.00 0.00 C ATOM 118 O GLU A 10 3.560 12.284 -0.044 1.00 0.00 O ATOM 119 CB GLU A 10 6.203 13.535 -0.824 1.00 0.00 C ATOM 120 CG GLU A 10 7.189 14.436 -0.080 1.00 0.00 C ATOM 121 CD GLU A 10 8.558 13.756 -0.019 1.00 0.00 C ATOM 122 OE1 GLU A 10 8.845 12.968 -0.907 1.00 0.00 O ATOM 123 OE2 GLU A 10 9.294 14.031 0.913 1.00 0.00 O ATOM 0 H GLU A 10 7.113 11.038 -1.319 1.00 0.00 H new ATOM 0 HA GLU A 10 5.993 12.497 1.055 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.599 13.279 -1.807 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.263 14.063 -0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.271 15.398 -0.586 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.826 14.636 0.928 1.00 0.00 H new ATOM 130 N ASN A 11 4.534 10.565 -1.003 1.00 0.00 N ATOM 131 CA ASN A 11 3.220 9.971 -1.369 1.00 0.00 C ATOM 132 C ASN A 11 2.406 9.707 -0.097 1.00 0.00 C ATOM 133 O ASN A 11 2.962 9.396 0.938 1.00 0.00 O ATOM 134 CB ASN A 11 3.450 8.656 -2.118 1.00 0.00 C ATOM 135 CG ASN A 11 2.464 8.557 -3.283 1.00 0.00 C ATOM 136 OD1 ASN A 11 2.015 9.561 -3.801 1.00 0.00 O ATOM 137 ND2 ASN A 11 2.105 7.382 -3.722 1.00 0.00 N ATOM 0 H ASN A 11 5.351 10.027 -1.293 1.00 0.00 H new ATOM 0 HA ASN A 11 2.671 10.661 -2.010 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.474 8.610 -2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.317 7.811 -1.442 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.448 7.307 -4.499 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.481 6.539 -3.288 1.00 0.00 H new ATOM 144 N PRO A 12 1.110 9.846 -0.213 1.00 0.00 N ATOM 145 CA PRO A 12 0.182 9.638 0.915 1.00 0.00 C ATOM 146 C PRO A 12 -0.026 8.142 1.179 1.00 0.00 C ATOM 147 O PRO A 12 -0.090 7.706 2.311 1.00 0.00 O ATOM 148 CB PRO A 12 -1.116 10.296 0.437 1.00 0.00 C ATOM 149 CG PRO A 12 -1.043 10.333 -1.108 1.00 0.00 C ATOM 150 CD PRO A 12 0.447 10.223 -1.479 1.00 0.00 C ATOM 0 HA PRO A 12 0.549 10.058 1.852 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.985 9.729 0.771 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.215 11.302 0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.613 9.512 -1.543 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.472 11.258 -1.494 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.610 9.473 -2.253 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.832 11.167 -1.864 1.00 0.00 H new ATOM 158 N CYS A 13 -0.130 7.356 0.145 1.00 0.00 N ATOM 159 CA CYS A 13 -0.333 5.891 0.335 1.00 0.00 C ATOM 160 C CYS A 13 1.024 5.197 0.434 1.00 0.00 C ATOM 161 O CYS A 13 1.255 4.179 -0.184 1.00 0.00 O ATOM 162 CB CYS A 13 -1.113 5.329 -0.854 1.00 0.00 C ATOM 163 SG CYS A 13 -2.650 4.587 -0.258 1.00 0.00 S ATOM 0 H CYS A 13 -0.083 7.664 -0.826 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.895 5.716 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.331 6.122 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.514 4.584 -1.378 1.00 0.00 H new ATOM 168 N CYS A 14 1.928 5.732 1.209 1.00 0.00 N ATOM 169 CA CYS A 14 3.259 5.079 1.325 1.00 0.00 C ATOM 170 C CYS A 14 4.019 5.608 2.542 1.00 0.00 C ATOM 171 O CYS A 14 4.642 6.650 2.494 1.00 0.00 O ATOM 172 CB CYS A 14 4.067 5.361 0.061 1.00 0.00 C ATOM 173 SG CYS A 14 5.764 4.773 0.280 1.00 0.00 S ATOM 0 H CYS A 14 1.804 6.582 1.759 1.00 0.00 H new ATOM 0 HA CYS A 14 3.114 4.006 1.447 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.608 4.866 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.067 6.430 -0.152 1.00 0.00 H new ATOM 178 N ASP A 15 3.989 4.886 3.628 1.00 0.00 N ATOM 179 CA ASP A 15 4.726 5.331 4.839 1.00 0.00 C ATOM 180 C ASP A 15 6.126 5.797 4.433 1.00 0.00 C ATOM 181 O ASP A 15 6.930 5.027 3.943 1.00 0.00 O ATOM 182 CB ASP A 15 4.845 4.163 5.808 1.00 0.00 C ATOM 183 CG ASP A 15 4.926 4.690 7.241 1.00 0.00 C ATOM 184 OD1 ASP A 15 4.494 5.808 7.465 1.00 0.00 O ATOM 185 OD2 ASP A 15 5.417 3.966 8.091 1.00 0.00 O ATOM 0 H ASP A 15 3.484 4.005 3.727 1.00 0.00 H new ATOM 0 HA ASP A 15 4.191 6.152 5.317 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.986 3.501 5.702 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.732 3.574 5.576 1.00 0.00 H new ATOM 190 N ALA A 16 6.421 7.053 4.625 1.00 0.00 N ATOM 191 CA ALA A 16 7.763 7.571 4.245 1.00 0.00 C ATOM 192 C ALA A 16 8.826 6.999 5.186 1.00 0.00 C ATOM 193 O ALA A 16 10.009 7.081 4.921 1.00 0.00 O ATOM 194 CB ALA A 16 7.762 9.097 4.348 1.00 0.00 C ATOM 0 H ALA A 16 5.789 7.743 5.030 1.00 0.00 H new ATOM 0 HA ALA A 16 7.990 7.270 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.744 9.481 4.070 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.009 9.507 3.675 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.533 9.392 5.372 1.00 0.00 H new ATOM 200 N ALA A 17 8.416 6.425 6.282 1.00 0.00 N ATOM 201 CA ALA A 17 9.408 5.854 7.238 1.00 0.00 C ATOM 202 C ALA A 17 9.976 4.550 6.675 1.00 0.00 C ATOM 203 O ALA A 17 11.014 4.084 7.096 1.00 0.00 O ATOM 204 CB ALA A 17 8.721 5.575 8.576 1.00 0.00 C ATOM 0 H ALA A 17 7.439 6.326 6.558 1.00 0.00 H new ATOM 0 HA ALA A 17 10.220 6.566 7.385 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.444 5.157 9.276 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.320 6.505 8.980 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.909 4.864 8.427 1.00 0.00 H new ATOM 210 N THR A 18 9.302 3.955 5.729 1.00 0.00 N ATOM 211 CA THR A 18 9.811 2.679 5.147 1.00 0.00 C ATOM 212 C THR A 18 9.490 2.633 3.652 1.00 0.00 C ATOM 213 O THR A 18 9.339 1.575 3.077 1.00 0.00 O ATOM 214 CB THR A 18 9.149 1.485 5.849 1.00 0.00 C ATOM 215 OG1 THR A 18 8.024 1.060 5.098 1.00 0.00 O ATOM 216 CG2 THR A 18 8.701 1.888 7.256 1.00 0.00 C ATOM 0 H THR A 18 8.425 4.295 5.335 1.00 0.00 H new ATOM 0 HA THR A 18 10.890 2.627 5.290 1.00 0.00 H new ATOM 0 HB THR A 18 9.869 0.670 5.923 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.940 0.085 5.158 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.232 1.035 7.747 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.567 2.210 7.835 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.985 2.707 7.189 1.00 0.00 H new ATOM 224 N CYS A 19 9.378 3.780 3.026 1.00 0.00 N ATOM 225 CA CYS A 19 9.064 3.833 1.563 1.00 0.00 C ATOM 226 C CYS A 19 8.055 2.745 1.194 1.00 0.00 C ATOM 227 O CYS A 19 8.004 2.297 0.067 1.00 0.00 O ATOM 228 CB CYS A 19 10.348 3.636 0.744 1.00 0.00 C ATOM 229 SG CYS A 19 10.976 1.949 0.967 1.00 0.00 S ATOM 0 H CYS A 19 9.492 4.691 3.471 1.00 0.00 H new ATOM 0 HA CYS A 19 8.634 4.809 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.148 3.821 -0.311 1.00 0.00 H new ATOM 0 HB3 CYS A 19 11.103 4.358 1.057 1.00 0.00 H new ATOM 234 N LYS A 20 7.244 2.319 2.122 1.00 0.00 N ATOM 235 CA LYS A 20 6.251 1.262 1.792 1.00 0.00 C ATOM 236 C LYS A 20 4.849 1.854 1.826 1.00 0.00 C ATOM 237 O LYS A 20 4.635 2.927 2.345 1.00 0.00 O ATOM 238 CB LYS A 20 6.351 0.121 2.805 1.00 0.00 C ATOM 239 CG LYS A 20 7.551 -0.763 2.458 1.00 0.00 C ATOM 240 CD LYS A 20 7.231 -2.220 2.800 1.00 0.00 C ATOM 241 CE LYS A 20 6.932 -2.341 4.295 1.00 0.00 C ATOM 242 NZ LYS A 20 6.171 -3.597 4.548 1.00 0.00 N ATOM 0 H LYS A 20 7.226 2.654 3.085 1.00 0.00 H new ATOM 0 HA LYS A 20 6.458 0.873 0.795 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.461 0.523 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.435 -0.470 2.795 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.789 -0.671 1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.430 -0.434 3.011 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.374 -2.561 2.219 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.072 -2.860 2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.862 -2.345 4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.356 -1.480 4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.967 -3.681 5.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.278 -3.575 4.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.737 -4.414 4.240 1.00 0.00 H new ATOM 256 N LEU A 21 3.896 1.162 1.271 1.00 0.00 N ATOM 257 CA LEU A 21 2.504 1.686 1.265 1.00 0.00 C ATOM 258 C LEU A 21 2.075 2.047 2.671 1.00 0.00 C ATOM 259 O LEU A 21 2.664 1.625 3.647 1.00 0.00 O ATOM 260 CB LEU A 21 1.541 0.607 0.795 1.00 0.00 C ATOM 261 CG LEU A 21 1.176 0.826 -0.672 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.565 -0.451 -1.240 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.155 1.956 -0.776 1.00 0.00 C ATOM 0 H LEU A 21 4.021 0.255 0.821 1.00 0.00 H new ATOM 0 HA LEU A 21 2.484 2.555 0.607 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.995 -0.376 0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.640 0.622 1.408 1.00 0.00 H new ATOM 0 HG LEU A 21 2.073 1.086 -1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.304 -0.295 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.286 -1.265 -1.163 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.333 -0.707 -0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.107 2.114 -1.822 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.740 1.690 -0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.582 2.871 -0.367 1.00 0.00 H new ATOM 275 N ARG A 22 1.006 2.769 2.779 1.00 0.00 N ATOM 276 CA ARG A 22 0.488 3.094 4.118 1.00 0.00 C ATOM 277 C ARG A 22 -0.422 1.930 4.526 1.00 0.00 C ATOM 278 O ARG A 22 -1.239 1.493 3.742 1.00 0.00 O ATOM 279 CB ARG A 22 -0.312 4.403 4.071 1.00 0.00 C ATOM 280 CG ARG A 22 -1.667 4.164 3.396 1.00 0.00 C ATOM 281 CD ARG A 22 -2.511 5.439 3.472 1.00 0.00 C ATOM 282 NE ARG A 22 -2.172 6.191 4.712 1.00 0.00 N ATOM 283 CZ ARG A 22 -3.065 6.339 5.650 1.00 0.00 C ATOM 284 NH1 ARG A 22 -4.198 6.930 5.386 1.00 0.00 N ATOM 285 NH2 ARG A 22 -2.825 5.895 6.854 1.00 0.00 N ATOM 0 H ARG A 22 0.471 3.147 1.997 1.00 0.00 H new ATOM 0 HA ARG A 22 1.299 3.229 4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.462 4.784 5.081 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.248 5.162 3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.520 3.875 2.355 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.188 3.341 3.885 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.327 6.061 2.596 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.571 5.186 3.467 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.241 6.590 4.827 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.385 7.277 4.445 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.896 7.045 6.120 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.939 5.433 7.060 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.523 6.010 7.589 1.00 0.00 H new ATOM 299 N PRO A 23 -0.253 1.459 5.728 1.00 0.00 N ATOM 300 CA PRO A 23 -1.049 0.337 6.258 1.00 0.00 C ATOM 301 C PRO A 23 -2.527 0.712 6.336 1.00 0.00 C ATOM 302 O PRO A 23 -3.037 1.107 7.366 1.00 0.00 O ATOM 303 CB PRO A 23 -0.433 0.078 7.639 1.00 0.00 C ATOM 304 CG PRO A 23 0.310 1.378 8.019 1.00 0.00 C ATOM 305 CD PRO A 23 0.717 2.014 6.678 1.00 0.00 C ATOM 0 HA PRO A 23 -1.021 -0.553 5.629 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.203 -0.161 8.372 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.252 -0.769 7.609 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.332 2.046 8.593 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.183 1.167 8.636 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.663 3.102 6.717 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.740 1.755 6.405 1.00 0.00 H new ATOM 313 N GLY A 24 -3.209 0.586 5.232 1.00 0.00 N ATOM 314 CA GLY A 24 -4.658 0.920 5.178 1.00 0.00 C ATOM 315 C GLY A 24 -5.143 0.687 3.745 1.00 0.00 C ATOM 316 O GLY A 24 -6.147 0.046 3.510 1.00 0.00 O ATOM 0 H GLY A 24 -2.815 0.260 4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.219 0.298 5.876 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.822 1.957 5.472 1.00 0.00 H new ATOM 320 N ALA A 25 -4.421 1.207 2.789 1.00 0.00 N ATOM 321 CA ALA A 25 -4.804 1.034 1.366 1.00 0.00 C ATOM 322 C ALA A 25 -4.250 -0.289 0.837 1.00 0.00 C ATOM 323 O ALA A 25 -3.950 -1.197 1.586 1.00 0.00 O ATOM 324 CB ALA A 25 -4.214 2.182 0.552 1.00 0.00 C ATOM 0 H ALA A 25 -3.571 1.751 2.940 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.891 1.030 1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.490 2.064 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.602 3.130 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.128 2.173 0.645 1.00 0.00 H new ATOM 330 N GLN A 26 -4.111 -0.398 -0.456 1.00 0.00 N ATOM 331 CA GLN A 26 -3.573 -1.657 -1.046 1.00 0.00 C ATOM 332 C GLN A 26 -2.746 -1.328 -2.291 1.00 0.00 C ATOM 333 O GLN A 26 -2.430 -2.192 -3.085 1.00 0.00 O ATOM 334 CB GLN A 26 -4.733 -2.572 -1.430 1.00 0.00 C ATOM 335 CG GLN A 26 -4.745 -3.798 -0.515 1.00 0.00 C ATOM 336 CD GLN A 26 -6.173 -4.061 -0.033 1.00 0.00 C ATOM 337 OE1 GLN A 26 -7.118 -3.518 -0.570 1.00 0.00 O ATOM 338 NE2 GLN A 26 -6.373 -4.879 0.964 1.00 0.00 N ATOM 0 H GLN A 26 -4.347 0.331 -1.130 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.939 -2.159 -0.315 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.677 -2.034 -1.346 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.635 -2.883 -2.470 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.364 -4.668 -1.050 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.086 -3.635 0.338 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.581 -5.336 1.416 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.322 -5.062 1.291 1.00 0.00 H new ATOM 347 N CYS A 27 -2.389 -0.084 -2.467 1.00 0.00 N ATOM 348 CA CYS A 27 -1.579 0.303 -3.656 1.00 0.00 C ATOM 349 C CYS A 27 -1.279 1.801 -3.599 1.00 0.00 C ATOM 350 O CYS A 27 -2.161 2.612 -3.395 1.00 0.00 O ATOM 351 CB CYS A 27 -2.352 -0.020 -4.938 1.00 0.00 C ATOM 352 SG CYS A 27 -3.753 1.114 -5.112 1.00 0.00 S ATOM 0 H CYS A 27 -2.625 0.682 -1.836 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.643 -0.256 -3.654 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.693 0.066 -5.802 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.707 -1.050 -4.909 1.00 0.00 H new ATOM 357 N GLY A 28 -0.042 2.175 -3.774 1.00 0.00 N ATOM 358 CA GLY A 28 0.310 3.621 -3.724 1.00 0.00 C ATOM 359 C GLY A 28 0.744 4.095 -5.112 1.00 0.00 C ATOM 360 O GLY A 28 0.864 5.277 -5.363 1.00 0.00 O ATOM 0 H GLY A 28 0.739 1.543 -3.949 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.547 4.202 -3.382 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.113 3.785 -3.006 1.00 0.00 H new ATOM 364 N GLU A 29 0.981 3.185 -6.018 1.00 0.00 N ATOM 365 CA GLU A 29 1.407 3.599 -7.383 1.00 0.00 C ATOM 366 C GLU A 29 1.615 2.362 -8.261 1.00 0.00 C ATOM 367 O GLU A 29 2.378 1.474 -7.932 1.00 0.00 O ATOM 368 CB GLU A 29 2.715 4.390 -7.282 1.00 0.00 C ATOM 369 CG GLU A 29 3.877 3.435 -6.995 1.00 0.00 C ATOM 370 CD GLU A 29 4.546 3.030 -8.311 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.013 3.371 -9.354 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.582 2.387 -8.251 1.00 0.00 O ATOM 0 H GLU A 29 0.898 2.179 -5.872 1.00 0.00 H new ATOM 0 HA GLU A 29 0.635 4.224 -7.832 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.897 4.930 -8.211 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.640 5.135 -6.490 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.603 3.916 -6.339 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.513 2.550 -6.473 1.00 0.00 H new ATOM 379 N GLY A 30 0.947 2.301 -9.381 1.00 0.00 N ATOM 380 CA GLY A 30 1.102 1.129 -10.286 1.00 0.00 C ATOM 381 C GLY A 30 0.208 1.316 -11.515 1.00 0.00 C ATOM 382 O GLY A 30 -0.489 2.303 -11.642 1.00 0.00 O ATOM 0 H GLY A 30 0.298 3.016 -9.708 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.143 1.027 -10.592 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.832 0.212 -9.762 1.00 0.00 H new ATOM 386 N LEU A 31 0.221 0.376 -12.419 1.00 0.00 N ATOM 387 CA LEU A 31 -0.630 0.503 -13.636 1.00 0.00 C ATOM 388 C LEU A 31 -2.100 0.344 -13.253 1.00 0.00 C ATOM 389 O LEU A 31 -2.986 0.784 -13.959 1.00 0.00 O ATOM 390 CB LEU A 31 -0.261 -0.584 -14.637 1.00 0.00 C ATOM 391 CG LEU A 31 0.258 0.052 -15.923 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.859 0.871 -16.574 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.441 0.969 -15.604 1.00 0.00 C ATOM 0 H LEU A 31 0.783 -0.474 -12.368 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.468 1.484 -14.082 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.499 -1.239 -14.212 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.132 -1.203 -14.852 1.00 0.00 H new ATOM 0 HG LEU A 31 0.583 -0.732 -16.607 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.489 1.326 -17.493 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.701 0.219 -16.806 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.184 1.653 -15.888 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.809 1.422 -16.525 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.119 1.753 -14.918 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.238 0.387 -15.142 1.00 0.00 H new ATOM 405 N CYS A 32 -2.369 -0.300 -12.151 1.00 0.00 N ATOM 406 CA CYS A 32 -3.788 -0.502 -11.743 1.00 0.00 C ATOM 407 C CYS A 32 -3.938 -0.237 -10.241 1.00 0.00 C ATOM 408 O CYS A 32 -4.089 -1.149 -9.452 1.00 0.00 O ATOM 409 CB CYS A 32 -4.215 -1.943 -12.056 1.00 0.00 C ATOM 410 SG CYS A 32 -3.274 -2.575 -13.473 1.00 0.00 S ATOM 0 H CYS A 32 -1.672 -0.693 -11.518 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.422 0.191 -12.296 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.048 -2.578 -11.186 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.282 -1.976 -12.274 1.00 0.00 H new ATOM 415 N CYS A 33 -3.908 1.006 -9.845 1.00 0.00 N ATOM 416 CA CYS A 33 -4.061 1.336 -8.398 1.00 0.00 C ATOM 417 C CYS A 33 -5.192 2.355 -8.240 1.00 0.00 C ATOM 418 O CYS A 33 -5.010 3.537 -8.452 1.00 0.00 O ATOM 419 CB CYS A 33 -2.753 1.928 -7.862 1.00 0.00 C ATOM 420 SG CYS A 33 -3.029 2.643 -6.219 1.00 0.00 S ATOM 0 H CYS A 33 -3.784 1.809 -10.461 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.297 0.432 -7.836 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.988 1.153 -7.808 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.383 2.694 -8.544 1.00 0.00 H new ATOM 425 N GLU A 34 -6.358 1.905 -7.868 1.00 0.00 N ATOM 426 CA GLU A 34 -7.502 2.851 -7.695 1.00 0.00 C ATOM 427 C GLU A 34 -7.199 3.787 -6.522 1.00 0.00 C ATOM 428 O GLU A 34 -6.073 3.878 -6.072 1.00 0.00 O ATOM 429 CB GLU A 34 -8.799 2.079 -7.424 1.00 0.00 C ATOM 430 CG GLU A 34 -8.699 0.652 -7.974 1.00 0.00 C ATOM 431 CD GLU A 34 -10.095 0.143 -8.335 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.949 0.141 -7.462 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.289 -0.235 -9.478 1.00 0.00 O ATOM 0 H GLU A 34 -6.571 0.926 -7.676 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.632 3.431 -8.609 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.994 2.049 -6.352 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.640 2.595 -7.887 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.056 0.635 -8.854 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.242 -0.003 -7.232 1.00 0.00 H new ATOM 440 N GLN A 35 -8.182 4.484 -6.021 1.00 0.00 N ATOM 441 CA GLN A 35 -7.924 5.408 -4.882 1.00 0.00 C ATOM 442 C GLN A 35 -7.342 4.609 -3.718 1.00 0.00 C ATOM 443 O GLN A 35 -8.056 4.086 -2.887 1.00 0.00 O ATOM 444 CB GLN A 35 -9.237 6.063 -4.448 1.00 0.00 C ATOM 445 CG GLN A 35 -9.862 6.796 -5.637 1.00 0.00 C ATOM 446 CD GLN A 35 -8.869 7.821 -6.188 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.633 7.879 -7.379 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.271 8.640 -5.365 1.00 0.00 N ATOM 0 H GLN A 35 -9.147 4.454 -6.349 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.220 6.183 -5.186 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.925 5.307 -4.071 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.054 6.762 -3.632 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -10.133 6.083 -6.415 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -10.781 7.295 -5.328 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.468 8.593 -4.365 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.607 9.327 -5.722 1.00 0.00 H new ATOM 457 N CYS A 36 -6.041 4.504 -3.661 1.00 0.00 N ATOM 458 CA CYS A 36 -5.400 3.730 -2.564 1.00 0.00 C ATOM 459 C CYS A 36 -6.109 2.384 -2.410 1.00 0.00 C ATOM 460 O CYS A 36 -6.486 1.988 -1.325 1.00 0.00 O ATOM 461 CB CYS A 36 -5.492 4.515 -1.254 1.00 0.00 C ATOM 462 SG CYS A 36 -4.105 5.669 -1.146 1.00 0.00 S ATOM 0 H CYS A 36 -5.395 4.923 -4.330 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.350 3.562 -2.805 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.436 5.058 -1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.477 3.831 -0.406 1.00 0.00 H new ATOM 467 N LYS A 37 -6.294 1.677 -3.491 1.00 0.00 N ATOM 468 CA LYS A 37 -6.977 0.354 -3.410 1.00 0.00 C ATOM 469 C LYS A 37 -6.553 -0.509 -4.600 1.00 0.00 C ATOM 470 O LYS A 37 -6.380 -0.023 -5.700 1.00 0.00 O ATOM 471 CB LYS A 37 -8.494 0.558 -3.444 1.00 0.00 C ATOM 472 CG LYS A 37 -9.126 -0.122 -2.228 1.00 0.00 C ATOM 473 CD LYS A 37 -9.797 0.930 -1.344 1.00 0.00 C ATOM 474 CE LYS A 37 -10.543 0.237 -0.203 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.940 0.752 -0.134 1.00 0.00 N ATOM 0 H LYS A 37 -6.002 1.958 -4.427 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.699 -0.143 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.729 1.622 -3.442 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.907 0.142 -4.363 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.859 -0.861 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.364 -0.656 -1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.049 1.613 -0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.490 1.529 -1.935 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.550 -0.841 -0.361 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.031 0.417 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.446 0.280 0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.924 1.778 0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.426 0.558 -1.033 1.00 0.00 H new ATOM 489 N PHE A 38 -6.386 -1.786 -4.390 1.00 0.00 N ATOM 490 CA PHE A 38 -5.974 -2.674 -5.514 1.00 0.00 C ATOM 491 C PHE A 38 -7.031 -2.628 -6.616 1.00 0.00 C ATOM 492 O PHE A 38 -8.199 -2.870 -6.380 1.00 0.00 O ATOM 493 CB PHE A 38 -5.835 -4.112 -5.009 1.00 0.00 C ATOM 494 CG PHE A 38 -4.414 -4.356 -4.562 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.346 -3.913 -5.351 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.165 -5.025 -3.358 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.027 -4.141 -4.938 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.846 -5.253 -2.945 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.778 -4.810 -3.734 1.00 0.00 C ATOM 0 H PHE A 38 -6.516 -2.252 -3.492 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.018 -2.332 -5.909 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.522 -4.285 -4.181 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.104 -4.813 -5.799 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.539 -3.395 -6.279 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.989 -5.365 -2.748 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.203 -3.801 -5.548 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.653 -5.771 -2.017 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.761 -4.984 -3.414 1.00 0.00 H new ATOM 509 N SER A 39 -6.634 -2.331 -7.822 1.00 0.00 N ATOM 510 CA SER A 39 -7.620 -2.283 -8.935 1.00 0.00 C ATOM 511 C SER A 39 -8.260 -3.664 -9.088 1.00 0.00 C ATOM 512 O SER A 39 -7.697 -4.663 -8.688 1.00 0.00 O ATOM 513 CB SER A 39 -6.909 -1.899 -10.233 1.00 0.00 C ATOM 514 OG SER A 39 -6.362 -3.067 -10.832 1.00 0.00 O ATOM 0 H SER A 39 -5.671 -2.120 -8.084 1.00 0.00 H new ATOM 0 HA SER A 39 -8.389 -1.542 -8.717 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.609 -1.420 -10.917 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.119 -1.177 -10.028 1.00 0.00 H new ATOM 0 HG SER A 39 -5.720 -3.480 -10.217 1.00 0.00 H new ATOM 520 N ARG A 40 -9.431 -3.733 -9.655 1.00 0.00 N ATOM 521 CA ARG A 40 -10.096 -5.051 -9.821 1.00 0.00 C ATOM 522 C ARG A 40 -9.475 -5.795 -11.005 1.00 0.00 C ATOM 523 O ARG A 40 -9.100 -5.200 -11.995 1.00 0.00 O ATOM 524 CB ARG A 40 -11.588 -4.845 -10.071 1.00 0.00 C ATOM 525 CG ARG A 40 -12.392 -5.576 -8.993 1.00 0.00 C ATOM 526 CD ARG A 40 -13.820 -5.030 -8.963 1.00 0.00 C ATOM 527 NE ARG A 40 -14.615 -5.776 -7.947 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.906 -5.608 -7.877 1.00 0.00 C ATOM 529 NH1 ARG A 40 -16.664 -5.929 -8.890 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.441 -5.121 -6.790 1.00 0.00 N ATOM 0 H ARG A 40 -9.955 -2.933 -10.010 1.00 0.00 H new ATOM 0 HA ARG A 40 -9.960 -5.640 -8.914 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.826 -3.781 -10.059 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -11.857 -5.221 -11.058 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.405 -6.647 -9.197 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.920 -5.443 -8.020 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.809 -3.967 -8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -14.280 -5.130 -9.946 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.149 -6.418 -7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -16.247 -6.312 -9.738 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -17.674 -5.797 -8.833 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -15.849 -4.873 -5.997 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.451 -4.989 -6.734 1.00 0.00 H new ATOM 544 N ALA A 41 -9.365 -7.093 -10.910 1.00 0.00 N ATOM 545 CA ALA A 41 -8.771 -7.875 -12.031 1.00 0.00 C ATOM 546 C ALA A 41 -9.494 -7.525 -13.327 1.00 0.00 C ATOM 547 O ALA A 41 -10.321 -6.637 -13.367 1.00 0.00 O ATOM 548 CB ALA A 41 -8.921 -9.370 -11.748 1.00 0.00 C ATOM 0 H ALA A 41 -9.661 -7.645 -10.105 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.713 -7.631 -12.126 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.486 -9.941 -12.568 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.406 -9.618 -10.820 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.978 -9.618 -11.653 1.00 0.00 H new ATOM 554 N GLY A 42 -9.179 -8.204 -14.392 1.00 0.00 N ATOM 555 CA GLY A 42 -9.841 -7.888 -15.682 1.00 0.00 C ATOM 556 C GLY A 42 -9.693 -6.391 -15.947 1.00 0.00 C ATOM 557 O GLY A 42 -10.427 -5.811 -16.721 1.00 0.00 O ATOM 0 H GLY A 42 -8.495 -8.960 -14.424 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.389 -8.463 -16.491 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.895 -8.164 -15.645 1.00 0.00 H new ATOM 561 N LYS A 43 -8.737 -5.762 -15.316 1.00 0.00 N ATOM 562 CA LYS A 43 -8.534 -4.308 -15.539 1.00 0.00 C ATOM 563 C LYS A 43 -7.688 -4.149 -16.797 1.00 0.00 C ATOM 564 O LYS A 43 -7.012 -5.062 -17.192 1.00 0.00 O ATOM 565 CB LYS A 43 -7.806 -3.706 -14.330 1.00 0.00 C ATOM 566 CG LYS A 43 -7.200 -2.347 -14.694 1.00 0.00 C ATOM 567 CD LYS A 43 -8.314 -1.305 -14.816 1.00 0.00 C ATOM 568 CE LYS A 43 -8.199 -0.299 -13.669 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.530 0.323 -13.419 1.00 0.00 N ATOM 0 H LYS A 43 -8.090 -6.195 -14.657 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.487 -3.793 -15.659 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.502 -3.590 -13.499 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.021 -4.384 -13.996 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.484 -2.041 -13.932 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.653 -2.421 -15.634 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.242 -0.790 -15.774 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.288 -1.793 -14.789 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.844 -0.798 -12.767 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.467 0.470 -13.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.453 1.007 -12.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.851 0.813 -14.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -10.216 -0.416 -13.164 1.00 0.00 H new ATOM 583 N ILE A 44 -7.711 -3.019 -17.440 1.00 0.00 N ATOM 584 CA ILE A 44 -6.880 -2.879 -18.668 1.00 0.00 C ATOM 585 C ILE A 44 -5.623 -2.065 -18.342 1.00 0.00 C ATOM 586 O ILE A 44 -5.665 -0.857 -18.217 1.00 0.00 O ATOM 587 CB ILE A 44 -7.707 -2.221 -19.784 1.00 0.00 C ATOM 588 CG1 ILE A 44 -8.148 -3.299 -20.773 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.883 -1.171 -20.537 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.911 -3.926 -21.419 1.00 0.00 C ATOM 0 H ILE A 44 -8.257 -2.199 -17.177 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.567 -3.861 -19.021 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.569 -1.730 -19.332 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.732 -4.063 -20.260 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.792 -2.866 -21.538 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.494 -0.722 -21.320 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.558 -0.397 -19.842 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.010 -1.646 -20.985 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.220 -4.696 -22.126 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.346 -3.157 -21.945 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.284 -4.373 -20.647 1.00 0.00 H new ATOM 602 N CYS A 45 -4.507 -2.726 -18.209 1.00 0.00 N ATOM 603 CA CYS A 45 -3.241 -2.009 -17.896 1.00 0.00 C ATOM 604 C CYS A 45 -2.501 -1.693 -19.199 1.00 0.00 C ATOM 605 O CYS A 45 -1.596 -0.884 -19.226 1.00 0.00 O ATOM 606 CB CYS A 45 -2.367 -2.899 -17.013 1.00 0.00 C ATOM 607 SG CYS A 45 -2.171 -4.514 -17.800 1.00 0.00 S ATOM 0 H CYS A 45 -4.418 -3.738 -18.304 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.463 -1.079 -17.372 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.392 -2.435 -16.861 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.822 -3.014 -16.029 1.00 0.00 H new ATOM 612 N ARG A 46 -2.877 -2.326 -20.279 1.00 0.00 N ATOM 613 CA ARG A 46 -2.189 -2.057 -21.574 1.00 0.00 C ATOM 614 C ARG A 46 -3.039 -2.579 -22.735 1.00 0.00 C ATOM 615 O ARG A 46 -3.934 -3.379 -22.553 1.00 0.00 O ATOM 616 CB ARG A 46 -0.833 -2.765 -21.585 1.00 0.00 C ATOM 617 CG ARG A 46 0.287 -1.731 -21.705 1.00 0.00 C ATOM 618 CD ARG A 46 1.503 -2.207 -20.909 1.00 0.00 C ATOM 619 NE ARG A 46 2.496 -1.102 -20.802 1.00 0.00 N ATOM 620 CZ ARG A 46 3.335 -1.075 -19.802 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.006 -0.478 -18.691 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.502 -1.649 -19.913 1.00 0.00 N ATOM 0 H ARG A 46 -3.628 -3.015 -20.320 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.047 -0.982 -21.686 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.708 -3.346 -20.672 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.785 -3.466 -22.418 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.556 -1.589 -22.752 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.052 -0.766 -21.330 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.195 -2.530 -19.915 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.955 -3.069 -21.398 1.00 0.00 H new ATOM 0 HE ARG A 46 2.521 -0.367 -21.509 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.093 -0.032 -18.603 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.662 -0.457 -17.910 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.759 -2.119 -20.781 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.157 -1.628 -19.132 1.00 0.00 H new ATOM 636 N ILE A 47 -2.758 -2.133 -23.931 1.00 0.00 N ATOM 637 CA ILE A 47 -3.538 -2.602 -25.110 1.00 0.00 C ATOM 638 C ILE A 47 -2.624 -3.424 -26.022 1.00 0.00 C ATOM 639 O ILE A 47 -1.470 -3.096 -26.216 1.00 0.00 O ATOM 640 CB ILE A 47 -4.079 -1.393 -25.880 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.629 -1.850 -27.236 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.953 -0.383 -26.102 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.918 -2.643 -27.022 1.00 0.00 C ATOM 0 H ILE A 47 -2.019 -1.462 -24.141 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.373 -3.218 -24.776 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.878 -0.927 -25.304 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.822 -0.986 -27.872 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.892 -2.466 -27.751 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.338 0.477 -26.650 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.564 -0.055 -25.138 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.153 -0.850 -26.676 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.309 -2.968 -27.986 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.710 -3.515 -26.402 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.655 -2.012 -26.525 1.00 0.00 H new ATOM 655 N ALA A 48 -3.125 -4.493 -26.580 1.00 0.00 N ATOM 656 CA ALA A 48 -2.274 -5.331 -27.474 1.00 0.00 C ATOM 657 C ALA A 48 -1.528 -4.430 -28.460 1.00 0.00 C ATOM 658 O ALA A 48 -1.968 -3.343 -28.777 1.00 0.00 O ATOM 659 CB ALA A 48 -3.154 -6.319 -28.246 1.00 0.00 C ATOM 0 H ALA A 48 -4.083 -4.822 -26.456 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.554 -5.885 -26.872 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.530 -6.930 -28.898 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.682 -6.963 -27.542 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.877 -5.769 -28.848 1.00 0.00 H new ATOM 665 N LYS A 49 -0.405 -4.876 -28.951 1.00 0.00 N ATOM 666 CA LYS A 49 0.367 -4.053 -29.918 1.00 0.00 C ATOM 667 C LYS A 49 -0.121 -4.357 -31.324 1.00 0.00 C ATOM 668 O LYS A 49 -0.514 -3.483 -32.071 1.00 0.00 O ATOM 669 CB LYS A 49 1.847 -4.393 -29.807 1.00 0.00 C ATOM 670 CG LYS A 49 2.408 -3.827 -28.503 1.00 0.00 C ATOM 671 CD LYS A 49 3.268 -2.598 -28.810 1.00 0.00 C ATOM 672 CE LYS A 49 4.575 -2.675 -28.021 1.00 0.00 C ATOM 673 NZ LYS A 49 5.722 -2.746 -28.970 1.00 0.00 N ATOM 0 H LYS A 49 0.011 -5.779 -28.722 1.00 0.00 H new ATOM 0 HA LYS A 49 0.225 -2.995 -29.699 1.00 0.00 H new ATOM 0 HB2 LYS A 49 1.985 -5.474 -29.835 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.390 -3.980 -30.657 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.594 -3.556 -27.831 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.004 -4.583 -27.992 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.479 -2.547 -29.878 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.727 -1.689 -28.548 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.676 -1.802 -27.376 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.570 -3.551 -27.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.612 -2.798 -28.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.627 -3.592 -29.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.729 -1.897 -29.571 1.00 0.00 H new ATOM 687 N GLY A 50 -0.099 -5.599 -31.681 1.00 0.00 N ATOM 688 CA GLY A 50 -0.558 -6.000 -33.029 1.00 0.00 C ATOM 689 C GLY A 50 -2.040 -6.371 -32.970 1.00 0.00 C ATOM 690 O GLY A 50 -2.862 -5.789 -33.649 1.00 0.00 O ATOM 0 H GLY A 50 0.222 -6.366 -31.089 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.404 -5.185 -33.736 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.027 -6.847 -33.387 1.00 0.00 H new ATOM 694 N ASP A 51 -2.388 -7.336 -32.160 1.00 0.00 N ATOM 695 CA ASP A 51 -3.817 -7.742 -32.059 1.00 0.00 C ATOM 696 C ASP A 51 -3.926 -9.087 -31.342 1.00 0.00 C ATOM 697 O ASP A 51 -3.570 -10.116 -31.882 1.00 0.00 O ATOM 698 CB ASP A 51 -4.403 -7.888 -33.457 1.00 0.00 C ATOM 699 CG ASP A 51 -5.596 -6.943 -33.623 1.00 0.00 C ATOM 700 OD1 ASP A 51 -6.035 -6.391 -32.628 1.00 0.00 O ATOM 701 OD2 ASP A 51 -6.049 -6.789 -34.745 1.00 0.00 O ATOM 0 H ASP A 51 -1.744 -7.859 -31.566 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.362 -6.981 -31.500 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.643 -7.663 -34.205 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.718 -8.918 -33.623 1.00 0.00 H new ATOM 706 N TRP A 52 -4.421 -9.095 -30.136 1.00 0.00 N ATOM 707 CA TRP A 52 -4.558 -10.384 -29.399 1.00 0.00 C ATOM 708 C TRP A 52 -5.013 -10.107 -27.965 1.00 0.00 C ATOM 709 O TRP A 52 -5.337 -8.991 -27.609 1.00 0.00 O ATOM 710 CB TRP A 52 -3.218 -11.134 -29.379 1.00 0.00 C ATOM 711 CG TRP A 52 -2.084 -10.172 -29.553 1.00 0.00 C ATOM 712 CD1 TRP A 52 -1.961 -8.997 -28.907 1.00 0.00 C ATOM 713 CD2 TRP A 52 -0.923 -10.283 -30.422 1.00 0.00 C ATOM 714 NE1 TRP A 52 -0.795 -8.379 -29.317 1.00 0.00 N ATOM 715 CE2 TRP A 52 -0.120 -9.134 -30.252 1.00 0.00 C ATOM 716 CE3 TRP A 52 -0.496 -11.261 -31.329 1.00 0.00 C ATOM 717 CZ2 TRP A 52 1.071 -8.961 -30.958 1.00 0.00 C ATOM 718 CZ3 TRP A 52 0.702 -11.095 -32.045 1.00 0.00 C ATOM 719 CH2 TRP A 52 1.485 -9.946 -31.859 1.00 0.00 C ATOM 0 H TRP A 52 -4.736 -8.268 -29.629 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.299 -11.003 -29.906 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.108 -11.671 -28.437 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.198 -11.879 -30.175 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.660 -8.602 -28.185 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.473 -7.475 -28.970 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.092 -12.149 -31.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 1.668 -8.073 -30.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.021 -11.856 -32.742 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.405 -9.823 -32.411 1.00 0.00 H new ATOM 730 N ASN A 53 -5.050 -11.118 -27.141 1.00 0.00 N ATOM 731 CA ASN A 53 -5.492 -10.923 -25.731 1.00 0.00 C ATOM 732 C ASN A 53 -4.865 -9.649 -25.159 1.00 0.00 C ATOM 733 O ASN A 53 -3.724 -9.332 -25.426 1.00 0.00 O ATOM 734 CB ASN A 53 -5.048 -12.123 -24.893 1.00 0.00 C ATOM 735 CG ASN A 53 -6.210 -13.106 -24.743 1.00 0.00 C ATOM 736 OD1 ASN A 53 -7.134 -13.098 -25.532 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.203 -13.960 -23.756 1.00 0.00 N ATOM 0 H ASN A 53 -4.792 -12.074 -27.385 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.578 -10.832 -25.704 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.200 -12.617 -25.368 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.713 -11.789 -23.911 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -6.973 -14.620 -23.647 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.428 -13.967 -23.093 1.00 0.00 H new ATOM 744 N ASP A 54 -5.604 -8.922 -24.364 1.00 0.00 N ATOM 745 CA ASP A 54 -5.054 -7.672 -23.764 1.00 0.00 C ATOM 746 C ASP A 54 -4.505 -7.984 -22.372 1.00 0.00 C ATOM 747 O ASP A 54 -4.941 -8.909 -21.715 1.00 0.00 O ATOM 748 CB ASP A 54 -6.161 -6.625 -23.653 1.00 0.00 C ATOM 749 CG ASP A 54 -5.960 -5.554 -24.727 1.00 0.00 C ATOM 750 OD1 ASP A 54 -5.703 -5.923 -25.860 1.00 0.00 O ATOM 751 OD2 ASP A 54 -6.068 -4.385 -24.397 1.00 0.00 O ATOM 0 H ASP A 54 -6.566 -9.140 -24.104 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.255 -7.284 -24.396 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.136 -7.097 -23.773 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.147 -6.169 -22.663 1.00 0.00 H new ATOM 756 N ASP A 55 -3.557 -7.218 -21.911 1.00 0.00 N ATOM 757 CA ASP A 55 -2.991 -7.473 -20.558 1.00 0.00 C ATOM 758 C ASP A 55 -3.938 -6.893 -19.506 1.00 0.00 C ATOM 759 O ASP A 55 -4.189 -5.704 -19.472 1.00 0.00 O ATOM 760 CB ASP A 55 -1.625 -6.803 -20.444 1.00 0.00 C ATOM 761 CG ASP A 55 -0.604 -7.811 -19.913 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.006 -8.696 -19.176 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.560 -7.680 -20.251 1.00 0.00 O ATOM 0 H ASP A 55 -3.150 -6.428 -22.411 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.878 -8.545 -20.399 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.309 -6.429 -21.418 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.684 -5.944 -19.776 1.00 0.00 H new ATOM 768 N ARG A 56 -4.479 -7.723 -18.654 1.00 0.00 N ATOM 769 CA ARG A 56 -5.417 -7.214 -17.621 1.00 0.00 C ATOM 770 C ARG A 56 -4.820 -7.382 -16.230 1.00 0.00 C ATOM 771 O ARG A 56 -4.133 -8.343 -15.943 1.00 0.00 O ATOM 772 CB ARG A 56 -6.733 -7.980 -17.703 1.00 0.00 C ATOM 773 CG ARG A 56 -7.131 -8.165 -19.168 1.00 0.00 C ATOM 774 CD ARG A 56 -8.446 -7.428 -19.432 1.00 0.00 C ATOM 775 NE ARG A 56 -8.829 -7.592 -20.863 1.00 0.00 N ATOM 776 CZ ARG A 56 -9.842 -8.348 -21.185 1.00 0.00 C ATOM 777 NH1 ARG A 56 -11.041 -8.045 -20.768 1.00 0.00 N ATOM 778 NH2 ARG A 56 -9.655 -9.406 -21.925 1.00 0.00 N ATOM 0 H ARG A 56 -4.310 -8.729 -18.632 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.595 -6.154 -17.803 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.631 -8.951 -17.219 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.514 -7.438 -17.169 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.348 -7.780 -19.821 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.243 -9.225 -19.395 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.232 -7.821 -18.787 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.337 -6.370 -19.193 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.299 -7.113 -21.591 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -11.186 -7.217 -20.190 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.833 -8.636 -21.020 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.718 -9.641 -22.251 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.446 -9.998 -22.178 1.00 0.00 H new ATOM 792 N CYS A 57 -5.093 -6.454 -15.357 1.00 0.00 N ATOM 793 CA CYS A 57 -4.558 -6.558 -13.973 1.00 0.00 C ATOM 794 C CYS A 57 -5.352 -7.632 -13.238 1.00 0.00 C ATOM 795 O CYS A 57 -6.437 -7.995 -13.654 1.00 0.00 O ATOM 796 CB CYS A 57 -4.722 -5.222 -13.238 1.00 0.00 C ATOM 797 SG CYS A 57 -4.539 -3.845 -14.400 1.00 0.00 S ATOM 0 H CYS A 57 -5.663 -5.629 -15.542 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.498 -6.812 -14.006 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.701 -5.178 -12.762 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.978 -5.140 -12.446 1.00 0.00 H new ATOM 802 N THR A 58 -4.824 -8.137 -12.156 1.00 0.00 N ATOM 803 CA THR A 58 -5.550 -9.186 -11.389 1.00 0.00 C ATOM 804 C THR A 58 -6.358 -8.526 -10.271 1.00 0.00 C ATOM 805 O THR A 58 -6.526 -7.323 -10.242 1.00 0.00 O ATOM 806 CB THR A 58 -4.544 -10.166 -10.781 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.738 -9.487 -9.829 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.659 -10.743 -11.886 1.00 0.00 C ATOM 0 H THR A 58 -3.919 -7.867 -11.770 1.00 0.00 H new ATOM 0 HA THR A 58 -6.221 -9.726 -12.057 1.00 0.00 H new ATOM 0 HB THR A 58 -5.080 -10.978 -10.288 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.095 -10.115 -9.438 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.943 -11.441 -11.452 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.280 -11.266 -12.613 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.122 -9.934 -12.382 1.00 0.00 H new ATOM 816 N GLY A 59 -6.858 -9.301 -9.350 1.00 0.00 N ATOM 817 CA GLY A 59 -7.652 -8.713 -8.236 1.00 0.00 C ATOM 818 C GLY A 59 -6.760 -8.551 -7.005 1.00 0.00 C ATOM 819 O GLY A 59 -7.234 -8.365 -5.903 1.00 0.00 O ATOM 0 H GLY A 59 -6.751 -10.315 -9.320 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.057 -7.746 -8.535 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.501 -9.355 -8.001 1.00 0.00 H new ATOM 823 N GLN A 60 -5.468 -8.625 -7.182 1.00 0.00 N ATOM 824 CA GLN A 60 -4.551 -8.478 -6.016 1.00 0.00 C ATOM 825 C GLN A 60 -3.219 -7.875 -6.472 1.00 0.00 C ATOM 826 O GLN A 60 -2.241 -7.901 -5.752 1.00 0.00 O ATOM 827 CB GLN A 60 -4.303 -9.852 -5.392 1.00 0.00 C ATOM 828 CG GLN A 60 -5.575 -10.335 -4.696 1.00 0.00 C ATOM 829 CD GLN A 60 -6.023 -9.293 -3.669 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.144 -8.466 -3.169 1.00 0.00 O flip ATOM 831 NE2 GLN A 60 -7.183 -9.230 -3.316 1.00 0.00 N flip ATOM 0 H GLN A 60 -5.010 -8.780 -8.080 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.008 -7.817 -5.280 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.005 -10.564 -6.162 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.483 -9.795 -4.676 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.364 -10.500 -5.430 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -5.393 -11.291 -4.204 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -7.870 -9.875 -3.706 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -7.470 -8.532 -2.630 1.00 0.00 H new ATOM 840 N SER A 61 -3.168 -7.334 -7.659 1.00 0.00 N ATOM 841 CA SER A 61 -1.890 -6.734 -8.145 1.00 0.00 C ATOM 842 C SER A 61 -2.154 -5.324 -8.677 1.00 0.00 C ATOM 843 O SER A 61 -3.115 -5.084 -9.379 1.00 0.00 O ATOM 844 CB SER A 61 -1.310 -7.602 -9.262 1.00 0.00 C ATOM 845 OG SER A 61 0.045 -7.235 -9.486 1.00 0.00 O ATOM 0 H SER A 61 -3.951 -7.281 -8.311 1.00 0.00 H new ATOM 0 HA SER A 61 -1.179 -6.681 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.373 -8.656 -8.990 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.890 -7.474 -10.176 1.00 0.00 H new ATOM 0 HG SER A 61 0.421 -7.791 -10.201 1.00 0.00 H new ATOM 851 N ALA A 62 -1.303 -4.387 -8.349 1.00 0.00 N ATOM 852 CA ALA A 62 -1.504 -2.993 -8.838 1.00 0.00 C ATOM 853 C ALA A 62 -0.505 -2.698 -9.960 1.00 0.00 C ATOM 854 O ALA A 62 -0.244 -1.558 -10.289 1.00 0.00 O ATOM 855 CB ALA A 62 -1.281 -2.012 -7.684 1.00 0.00 C ATOM 0 H ALA A 62 -0.479 -4.528 -7.764 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.520 -2.882 -9.218 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.428 -0.992 -8.040 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.991 -2.223 -6.885 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.265 -2.121 -7.305 1.00 0.00 H new ATOM 861 N ASP A 63 0.052 -3.720 -10.552 1.00 0.00 N ATOM 862 CA ASP A 63 1.032 -3.509 -11.656 1.00 0.00 C ATOM 863 C ASP A 63 0.557 -4.258 -12.900 1.00 0.00 C ATOM 864 O ASP A 63 -0.525 -4.808 -12.929 1.00 0.00 O ATOM 865 CB ASP A 63 2.401 -4.040 -11.238 1.00 0.00 C ATOM 866 CG ASP A 63 2.570 -3.910 -9.722 1.00 0.00 C ATOM 867 OD1 ASP A 63 1.831 -4.565 -9.006 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.433 -3.157 -9.304 1.00 0.00 O ATOM 0 H ASP A 63 -0.130 -4.696 -10.317 1.00 0.00 H new ATOM 0 HA ASP A 63 1.110 -2.444 -11.873 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.502 -5.084 -11.536 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.188 -3.485 -11.749 1.00 0.00 H new ATOM 873 N CYS A 64 1.358 -4.284 -13.929 1.00 0.00 N ATOM 874 CA CYS A 64 0.947 -4.999 -15.168 1.00 0.00 C ATOM 875 C CYS A 64 2.169 -5.630 -15.829 1.00 0.00 C ATOM 876 O CYS A 64 3.114 -4.948 -16.172 1.00 0.00 O ATOM 877 CB CYS A 64 0.288 -4.014 -16.132 1.00 0.00 C ATOM 878 SG CYS A 64 -0.193 -4.885 -17.642 1.00 0.00 S ATOM 0 H CYS A 64 2.277 -3.842 -13.965 1.00 0.00 H new ATOM 0 HA CYS A 64 0.235 -5.784 -14.912 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.587 -3.561 -15.665 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.977 -3.204 -16.370 1.00 0.00 H new ATOM 883 N PRO A 65 2.108 -6.927 -15.982 1.00 0.00 N ATOM 884 CA PRO A 65 3.193 -7.701 -16.591 1.00 0.00 C ATOM 885 C PRO A 65 3.137 -7.594 -18.119 1.00 0.00 C ATOM 886 O PRO A 65 2.563 -6.672 -18.665 1.00 0.00 O ATOM 887 CB PRO A 65 2.903 -9.129 -16.132 1.00 0.00 C ATOM 888 CG PRO A 65 1.404 -9.191 -15.770 1.00 0.00 C ATOM 889 CD PRO A 65 0.950 -7.744 -15.558 1.00 0.00 C ATOM 0 HA PRO A 65 4.186 -7.355 -16.303 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.139 -9.843 -16.921 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.519 -9.390 -15.271 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.831 -9.665 -16.567 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.246 -9.783 -14.869 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.064 -7.515 -16.151 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.693 -7.557 -14.515 1.00 0.00 H new ATOM 897 N ARG A 66 3.725 -8.531 -18.811 1.00 0.00 N ATOM 898 CA ARG A 66 3.705 -8.488 -20.297 1.00 0.00 C ATOM 899 C ARG A 66 3.358 -9.874 -20.844 1.00 0.00 C ATOM 900 O ARG A 66 4.216 -10.611 -21.287 1.00 0.00 O ATOM 901 CB ARG A 66 5.075 -8.050 -20.842 1.00 0.00 C ATOM 902 CG ARG A 66 6.126 -8.059 -19.726 1.00 0.00 C ATOM 903 CD ARG A 66 6.533 -9.501 -19.416 1.00 0.00 C ATOM 904 NE ARG A 66 7.811 -9.815 -20.113 1.00 0.00 N ATOM 905 CZ ARG A 66 8.662 -10.643 -19.571 1.00 0.00 C ATOM 906 NH1 ARG A 66 9.208 -10.356 -18.420 1.00 0.00 N ATOM 907 NH2 ARG A 66 8.967 -11.757 -20.178 1.00 0.00 N ATOM 0 H ARG A 66 4.220 -9.327 -18.408 1.00 0.00 H new ATOM 0 HA ARG A 66 2.953 -7.766 -20.616 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.384 -8.719 -21.645 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.000 -7.051 -21.270 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.999 -7.481 -20.030 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.725 -7.583 -18.831 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.650 -9.634 -18.341 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.751 -10.189 -19.739 1.00 0.00 H new ATOM 0 HE ARG A 66 8.021 -9.383 -21.013 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.969 -9.485 -17.945 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.873 -11.003 -17.996 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.540 -11.981 -21.077 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.632 -12.403 -19.754 1.00 0.00 H new ATOM 921 N TYR A 67 2.104 -10.235 -20.813 1.00 0.00 N ATOM 922 CA TYR A 67 1.697 -11.569 -21.324 1.00 0.00 C ATOM 923 C TYR A 67 1.502 -11.506 -22.841 1.00 0.00 C ATOM 924 O TYR A 67 1.348 -12.516 -23.499 1.00 0.00 O ATOM 925 CB TYR A 67 0.388 -11.988 -20.662 1.00 0.00 C ATOM 926 CG TYR A 67 0.491 -13.420 -20.201 1.00 0.00 C ATOM 927 CD1 TYR A 67 1.638 -13.860 -19.528 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.561 -14.311 -20.444 1.00 0.00 C ATOM 929 CE1 TYR A 67 1.731 -15.189 -19.100 1.00 0.00 C ATOM 930 CE2 TYR A 67 -0.467 -15.640 -20.016 1.00 0.00 C ATOM 931 CZ TYR A 67 0.680 -16.080 -19.344 1.00 0.00 C ATOM 932 OH TYR A 67 0.771 -17.389 -18.920 1.00 0.00 O ATOM 0 H TYR A 67 1.343 -9.659 -20.454 1.00 0.00 H new ATOM 0 HA TYR A 67 2.475 -12.296 -21.091 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.172 -11.337 -19.815 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.438 -11.880 -21.365 1.00 0.00 H new ATOM 0 HD1 TYR A 67 2.450 -13.174 -19.340 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -1.446 -13.972 -20.962 1.00 0.00 H new ATOM 0 HE1 TYR A 67 2.615 -15.528 -18.581 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.279 -16.326 -20.204 1.00 0.00 H new ATOM 0 HH TYR A 67 -0.045 -17.871 -19.169 1.00 0.00 H new ATOM 942 N HIS A 68 1.504 -10.327 -23.401 1.00 0.00 N ATOM 943 CA HIS A 68 1.316 -10.200 -24.873 1.00 0.00 C ATOM 944 C HIS A 68 2.673 -10.286 -25.573 1.00 0.00 C ATOM 945 O HIS A 68 3.002 -9.363 -26.301 1.00 0.00 O ATOM 946 CB HIS A 68 0.666 -8.851 -25.186 1.00 0.00 C ATOM 947 CG HIS A 68 1.497 -7.750 -24.591 1.00 0.00 C ATOM 948 ND1 HIS A 68 2.740 -7.751 -24.008 1.00 0.00 N flip ATOM 949 CD2 HIS A 68 1.061 -6.434 -24.552 1.00 0.00 C flip ATOM 950 CE1 HIS A 68 3.074 -6.458 -23.613 1.00 0.00 C flip ATOM 951 NE2 HIS A 68 2.027 -5.704 -23.965 1.00 0.00 N flip ATOM 952 OXT HIS A 68 3.362 -11.272 -25.370 1.00 0.00 O ATOM 0 H HIS A 68 1.628 -9.446 -22.902 1.00 0.00 H new ATOM 0 HA HIS A 68 0.675 -11.007 -25.228 1.00 0.00 H new ATOM 0 HB2 HIS A 68 0.582 -8.716 -26.264 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -0.345 -8.819 -24.781 1.00 0.00 H new ATOM 0 HD2 HIS A 68 0.118 -6.063 -24.925 1.00 0.00 H new ATOM 0 HE1 HIS A 68 3.983 -6.134 -23.127 1.00 0.00 H new ATOM 0 HE2 HIS A 68 1.968 -4.698 -23.808 1.00 0.00 H new TER 960 HIS A 68