USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 353 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -2.42 K(o=-2.4,f=-6.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -6.16! C(o=-6.2!,f=-18!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 153:sc= -0.13 (180deg=-0.732) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 2.955 -2.235 -3.164 1.00 72.52 N ATOM 13 CA ALA A 2 3.566 -3.545 -3.357 1.00 14.13 C ATOM 14 C ALA A 2 5.074 -3.424 -3.548 1.00 74.44 C ATOM 15 O ALA A 2 5.588 -2.347 -3.850 1.00 33.11 O ATOM 16 CB ALA A 2 2.935 -4.251 -4.548 1.00 30.44 C ATOM 0 HA ALA A 2 3.387 -4.139 -2.461 1.00 14.13 H new ATOM 0 HB1 ALA A 2 3.401 -5.228 -4.681 1.00 30.44 H new ATOM 0 HB2 ALA A 2 1.867 -4.379 -4.371 1.00 30.44 H new ATOM 0 HB3 ALA A 2 3.085 -3.653 -5.447 1.00 30.44 H new ATOM 22 N LYS A 3 5.779 -4.537 -3.371 1.00 15.31 N ATOM 23 CA LYS A 3 7.228 -4.557 -3.525 1.00 3.13 C ATOM 24 C LYS A 3 7.640 -5.464 -4.679 1.00 63.35 C ATOM 25 O LYS A 3 6.807 -6.155 -5.267 1.00 0.25 O ATOM 26 CB LYS A 3 7.893 -5.029 -2.229 1.00 53.33 C ATOM 27 CG LYS A 3 7.770 -4.036 -1.086 1.00 44.14 C ATOM 28 CD LYS A 3 8.441 -2.714 -1.422 1.00 23.45 C ATOM 29 CE LYS A 3 8.825 -1.950 -0.164 1.00 45.31 C ATOM 30 NZ LYS A 3 9.110 -0.516 -0.452 1.00 33.44 N ATOM 0 H LYS A 3 5.369 -5.437 -3.121 1.00 15.31 H new ATOM 0 HA LYS A 3 7.559 -3.542 -3.748 1.00 3.13 H new ATOM 0 HB2 LYS A 3 7.447 -5.976 -1.926 1.00 53.33 H new ATOM 0 HB3 LYS A 3 8.949 -5.220 -2.421 1.00 53.33 H new ATOM 0 HG2 LYS A 3 6.717 -3.864 -0.863 1.00 44.14 H new ATOM 0 HG3 LYS A 3 8.221 -4.456 -0.187 1.00 44.14 H new ATOM 0 HD2 LYS A 3 9.331 -2.899 -2.023 1.00 23.45 H new ATOM 0 HD3 LYS A 3 7.768 -2.106 -2.027 1.00 23.45 H new ATOM 0 HE2 LYS A 3 8.018 -2.021 0.565 1.00 45.31 H new ATOM 0 HE3 LYS A 3 9.703 -2.411 0.288 1.00 45.31 H new ATOM 0 HZ1 LYS A 3 9.368 -0.029 0.430 1.00 33.44 H new ATOM 0 HZ2 LYS A 3 9.897 -0.448 -1.128 1.00 33.44 H new ATOM 0 HZ3 LYS A 3 8.264 -0.069 -0.859 1.00 33.44 H new ATOM 44 N ASP A 4 8.930 -5.459 -4.999 1.00 13.00 N ATOM 45 CA ASP A 4 9.452 -6.284 -6.082 1.00 5.10 C ATOM 46 C ASP A 4 9.309 -7.767 -5.753 1.00 43.34 C ATOM 47 O ASP A 4 9.907 -8.262 -4.799 1.00 10.11 O ATOM 48 CB ASP A 4 10.921 -5.947 -6.345 1.00 51.44 C ATOM 49 CG ASP A 4 11.119 -4.498 -6.745 1.00 4.31 C ATOM 50 OD1 ASP A 4 10.183 -3.909 -7.324 1.00 42.23 O ATOM 51 OD2 ASP A 4 12.211 -3.953 -6.479 1.00 45.21 O ATOM 0 H ASP A 4 9.633 -4.893 -4.524 1.00 13.00 H new ATOM 0 HA ASP A 4 8.872 -6.072 -6.980 1.00 5.10 H new ATOM 0 HB2 ASP A 4 11.505 -6.157 -5.449 1.00 51.44 H new ATOM 0 HB3 ASP A 4 11.304 -6.594 -7.134 1.00 51.44 H new ATOM 56 N GLY A 5 8.511 -8.470 -6.551 1.00 64.30 N ATOM 57 CA GLY A 5 8.303 -9.889 -6.328 1.00 10.03 C ATOM 58 C GLY A 5 6.912 -10.196 -5.808 1.00 65.01 C ATOM 59 O GLY A 5 6.675 -11.264 -5.244 1.00 22.13 O ATOM 0 H GLY A 5 8.005 -8.082 -7.347 1.00 64.30 H new ATOM 0 HA2 GLY A 5 8.466 -10.428 -7.261 1.00 10.03 H new ATOM 0 HA3 GLY A 5 9.043 -10.254 -5.616 1.00 10.03 H new ATOM 63 N ASP A 6 5.992 -9.257 -5.997 1.00 34.41 N ATOM 64 CA ASP A 6 4.617 -9.432 -5.542 1.00 60.55 C ATOM 65 C ASP A 6 3.722 -9.898 -6.687 1.00 15.55 C ATOM 66 O ASP A 6 3.849 -9.430 -7.818 1.00 41.12 O ATOM 67 CB ASP A 6 4.080 -8.125 -4.957 1.00 64.32 C ATOM 68 CG ASP A 6 3.172 -8.354 -3.766 1.00 33.45 C ATOM 69 OD1 ASP A 6 2.730 -9.506 -3.570 1.00 13.42 O ATOM 70 OD2 ASP A 6 2.902 -7.382 -3.029 1.00 71.31 O ATOM 0 H ASP A 6 6.173 -8.367 -6.462 1.00 34.41 H new ATOM 0 HA ASP A 6 4.611 -10.197 -4.765 1.00 60.55 H new ATOM 0 HB2 ASP A 6 4.917 -7.494 -4.656 1.00 64.32 H new ATOM 0 HB3 ASP A 6 3.533 -7.583 -5.728 1.00 64.32 H new ATOM 75 N VAL A 7 2.816 -10.822 -6.384 1.00 75.10 N ATOM 76 CA VAL A 7 1.899 -11.351 -7.387 1.00 15.33 C ATOM 77 C VAL A 7 0.488 -11.486 -6.824 1.00 51.14 C ATOM 78 O VAL A 7 0.270 -11.323 -5.625 1.00 13.25 O ATOM 79 CB VAL A 7 2.366 -12.723 -7.907 1.00 32.25 C ATOM 80 CG1 VAL A 7 3.729 -12.607 -8.570 1.00 45.03 C ATOM 81 CG2 VAL A 7 2.400 -13.738 -6.774 1.00 32.12 C ATOM 0 H VAL A 7 2.697 -11.220 -5.452 1.00 75.10 H new ATOM 0 HA VAL A 7 1.891 -10.641 -8.214 1.00 15.33 H new ATOM 0 HB VAL A 7 1.653 -13.071 -8.655 1.00 32.25 H new ATOM 0 HG11 VAL A 7 4.042 -13.586 -8.931 1.00 45.03 H new ATOM 0 HG12 VAL A 7 3.668 -11.914 -9.409 1.00 45.03 H new ATOM 0 HG13 VAL A 7 4.455 -12.238 -7.846 1.00 45.03 H new ATOM 0 HG21 VAL A 7 2.732 -14.702 -7.159 1.00 32.12 H new ATOM 0 HG22 VAL A 7 3.090 -13.398 -6.002 1.00 32.12 H new ATOM 0 HG23 VAL A 7 1.402 -13.842 -6.348 1.00 32.12 H new ATOM 91 N GLU A 8 -0.466 -11.785 -7.700 1.00 73.53 N ATOM 92 CA GLU A 8 -1.857 -11.942 -7.290 1.00 62.32 C ATOM 93 C GLU A 8 -2.360 -13.349 -7.600 1.00 71.13 C ATOM 94 O GLU A 8 -2.013 -13.932 -8.627 1.00 34.03 O ATOM 95 CB GLU A 8 -2.738 -10.907 -7.992 1.00 35.12 C ATOM 96 CG GLU A 8 -4.104 -10.734 -7.348 1.00 21.10 C ATOM 97 CD GLU A 8 -5.159 -10.272 -8.334 1.00 13.02 C ATOM 98 OE1 GLU A 8 -5.058 -10.636 -9.524 1.00 51.13 O ATOM 99 OE2 GLU A 8 -6.086 -9.547 -7.916 1.00 3.25 O ATOM 0 H GLU A 8 -0.302 -11.923 -8.697 1.00 73.53 H new ATOM 0 HA GLU A 8 -1.912 -11.785 -6.213 1.00 62.32 H new ATOM 0 HB2 GLU A 8 -2.223 -9.946 -7.996 1.00 35.12 H new ATOM 0 HB3 GLU A 8 -2.871 -11.201 -9.033 1.00 35.12 H new ATOM 0 HG2 GLU A 8 -4.415 -11.680 -6.905 1.00 21.10 H new ATOM 0 HG3 GLU A 8 -4.030 -10.011 -6.536 1.00 21.10 H new ATOM 106 N GLY A 9 -3.180 -13.889 -6.704 1.00 34.12 N ATOM 107 CA GLY A 9 -3.718 -15.223 -6.899 1.00 3.04 C ATOM 108 C GLY A 9 -3.534 -16.106 -5.680 1.00 12.40 C ATOM 109 O GLY A 9 -3.238 -15.632 -4.583 1.00 14.13 O ATOM 0 H GLY A 9 -3.482 -13.427 -5.846 1.00 34.12 H new ATOM 0 HA2 GLY A 9 -4.780 -15.152 -7.136 1.00 3.04 H new ATOM 0 HA3 GLY A 9 -3.230 -15.686 -7.757 1.00 3.04 H new ATOM 113 N PRO A 10 -3.713 -17.422 -5.865 1.00 52.15 N ATOM 114 CA PRO A 10 -3.572 -18.400 -4.783 1.00 64.31 C ATOM 115 C PRO A 10 -2.124 -18.561 -4.333 1.00 23.22 C ATOM 116 O PRO A 10 -1.202 -18.519 -5.147 1.00 72.24 O ATOM 117 CB PRO A 10 -4.084 -19.699 -5.410 1.00 32.31 C ATOM 118 CG PRO A 10 -3.873 -19.523 -6.874 1.00 51.50 C ATOM 119 CD PRO A 10 -4.067 -18.056 -7.146 1.00 70.53 C ATOM 0 HA PRO A 10 -4.116 -18.099 -3.888 1.00 64.31 H new ATOM 0 HB2 PRO A 10 -3.537 -20.563 -5.032 1.00 32.31 H new ATOM 0 HB3 PRO A 10 -5.137 -19.862 -5.179 1.00 32.31 H new ATOM 0 HG2 PRO A 10 -2.874 -19.845 -7.166 1.00 51.50 H new ATOM 0 HG3 PRO A 10 -4.581 -20.123 -7.445 1.00 51.50 H new ATOM 0 HD2 PRO A 10 -3.426 -17.709 -7.957 1.00 70.53 H new ATOM 0 HD3 PRO A 10 -5.094 -17.833 -7.434 1.00 70.53 H new ATOM 127 N ALA A 11 -1.931 -18.746 -3.031 1.00 23.00 N ATOM 128 CA ALA A 11 -0.595 -18.916 -2.473 1.00 42.13 C ATOM 129 C ALA A 11 0.078 -20.166 -3.031 1.00 1.40 C ATOM 130 O ALA A 11 -0.450 -21.271 -2.915 1.00 5.13 O ATOM 131 CB ALA A 11 -0.661 -18.983 -0.955 1.00 34.13 C ATOM 0 H ALA A 11 -2.683 -18.782 -2.343 1.00 23.00 H new ATOM 0 HA ALA A 11 0.005 -18.053 -2.761 1.00 42.13 H new ATOM 0 HB1 ALA A 11 0.344 -19.110 -0.552 1.00 34.13 H new ATOM 0 HB2 ALA A 11 -1.093 -18.060 -0.568 1.00 34.13 H new ATOM 0 HB3 ALA A 11 -1.282 -19.827 -0.655 1.00 34.13 H new ATOM 137 N GLY A 12 1.247 -19.982 -3.638 1.00 72.20 N ATOM 138 CA GLY A 12 1.972 -21.104 -4.205 1.00 50.15 C ATOM 139 C GLY A 12 1.874 -21.153 -5.717 1.00 53.33 C ATOM 140 O GLY A 12 2.176 -22.175 -6.334 1.00 45.40 O ATOM 0 H GLY A 12 1.704 -19.077 -3.747 1.00 72.20 H new ATOM 0 HA2 GLY A 12 3.020 -21.040 -3.914 1.00 50.15 H new ATOM 0 HA3 GLY A 12 1.582 -22.033 -3.788 1.00 50.15 H new ATOM 144 N CYS A 13 1.448 -20.046 -6.317 1.00 34.10 N ATOM 145 CA CYS A 13 1.308 -19.966 -7.766 1.00 34.31 C ATOM 146 C CYS A 13 2.672 -19.847 -8.439 1.00 1.35 C ATOM 147 O CYS A 13 3.710 -20.015 -7.798 1.00 12.44 O ATOM 148 CB CYS A 13 0.431 -18.772 -8.150 1.00 22.44 C ATOM 149 SG CYS A 13 1.240 -17.155 -7.929 1.00 32.04 S ATOM 0 H CYS A 13 1.194 -19.192 -5.821 1.00 34.10 H new ATOM 0 HA CYS A 13 0.832 -20.884 -8.111 1.00 34.31 H new ATOM 0 HB2 CYS A 13 0.130 -18.876 -9.192 1.00 22.44 H new ATOM 0 HB3 CYS A 13 -0.479 -18.796 -7.551 1.00 22.44 H new ATOM 154 N LYS A 14 2.663 -19.555 -9.735 1.00 31.12 N ATOM 155 CA LYS A 14 3.898 -19.411 -10.496 1.00 2.21 C ATOM 156 C LYS A 14 4.258 -17.939 -10.676 1.00 32.43 C ATOM 157 O LYS A 14 3.582 -17.208 -11.400 1.00 62.43 O ATOM 158 CB LYS A 14 3.760 -20.084 -11.863 1.00 45.03 C ATOM 159 CG LYS A 14 3.110 -21.455 -11.804 1.00 35.04 C ATOM 160 CD LYS A 14 3.842 -22.379 -10.845 1.00 43.13 C ATOM 161 CE LYS A 14 3.364 -23.816 -10.982 1.00 64.40 C ATOM 162 NZ LYS A 14 1.988 -23.997 -10.442 1.00 63.11 N ATOM 0 H LYS A 14 1.813 -19.413 -10.281 1.00 31.12 H new ATOM 0 HA LYS A 14 4.698 -19.897 -9.938 1.00 2.21 H new ATOM 0 HB2 LYS A 14 3.172 -19.441 -12.518 1.00 45.03 H new ATOM 0 HB3 LYS A 14 4.748 -20.179 -12.313 1.00 45.03 H new ATOM 0 HG2 LYS A 14 2.071 -21.353 -11.490 1.00 35.04 H new ATOM 0 HG3 LYS A 14 3.100 -21.897 -12.800 1.00 35.04 H new ATOM 0 HD2 LYS A 14 4.914 -22.331 -11.038 1.00 43.13 H new ATOM 0 HD3 LYS A 14 3.687 -22.039 -9.821 1.00 43.13 H new ATOM 0 HE2 LYS A 14 3.383 -24.106 -12.032 1.00 64.40 H new ATOM 0 HE3 LYS A 14 4.051 -24.479 -10.456 1.00 64.40 H new ATOM 0 HZ1 LYS A 14 1.699 -24.990 -10.554 1.00 63.11 H new ATOM 0 HZ2 LYS A 14 1.975 -23.744 -9.433 1.00 63.11 H new ATOM 0 HZ3 LYS A 14 1.328 -23.384 -10.961 1.00 63.11 H new ATOM 176 N LYS A 15 5.327 -17.511 -10.013 1.00 33.11 N ATOM 177 CA LYS A 15 5.779 -16.128 -10.101 1.00 53.42 C ATOM 178 C LYS A 15 6.646 -15.916 -11.338 1.00 74.44 C ATOM 179 O LYS A 15 6.940 -16.861 -12.071 1.00 21.54 O ATOM 180 CB LYS A 15 6.563 -15.745 -8.844 1.00 41.53 C ATOM 181 CG LYS A 15 5.694 -15.589 -7.609 1.00 32.35 C ATOM 182 CD LYS A 15 6.468 -15.904 -6.339 1.00 53.32 C ATOM 183 CE LYS A 15 5.755 -15.372 -5.105 1.00 75.15 C ATOM 184 NZ LYS A 15 4.726 -16.326 -4.605 1.00 52.34 N ATOM 0 H LYS A 15 5.897 -18.103 -9.408 1.00 33.11 H new ATOM 0 HA LYS A 15 4.899 -15.489 -10.182 1.00 53.42 H new ATOM 0 HB2 LYS A 15 7.319 -16.506 -8.652 1.00 41.53 H new ATOM 0 HB3 LYS A 15 7.091 -14.809 -9.027 1.00 41.53 H new ATOM 0 HG2 LYS A 15 5.311 -14.570 -7.559 1.00 32.35 H new ATOM 0 HG3 LYS A 15 4.831 -16.251 -7.684 1.00 32.35 H new ATOM 0 HD2 LYS A 15 6.598 -16.982 -6.249 1.00 53.32 H new ATOM 0 HD3 LYS A 15 7.465 -15.467 -6.401 1.00 53.32 H new ATOM 0 HE2 LYS A 15 6.485 -15.180 -4.318 1.00 75.15 H new ATOM 0 HE3 LYS A 15 5.282 -14.419 -5.341 1.00 75.15 H new ATOM 0 HZ1 LYS A 15 4.263 -15.927 -3.764 1.00 52.34 H new ATOM 0 HZ2 LYS A 15 4.015 -16.490 -5.346 1.00 52.34 H new ATOM 0 HZ3 LYS A 15 5.181 -17.227 -4.355 1.00 52.34 H new ATOM 198 N TYR A 16 7.052 -14.672 -11.565 1.00 22.33 N ATOM 199 CA TYR A 16 7.885 -14.337 -12.714 1.00 30.42 C ATOM 200 C TYR A 16 9.108 -15.246 -12.784 1.00 22.55 C ATOM 201 O TYR A 16 9.726 -15.554 -11.764 1.00 31.10 O ATOM 202 CB TYR A 16 8.326 -12.875 -12.641 1.00 42.44 C ATOM 203 CG TYR A 16 9.290 -12.478 -13.737 1.00 21.03 C ATOM 204 CD1 TYR A 16 8.850 -12.288 -15.041 1.00 70.40 C ATOM 205 CD2 TYR A 16 10.641 -12.294 -13.468 1.00 13.11 C ATOM 206 CE1 TYR A 16 9.727 -11.927 -16.045 1.00 50.34 C ATOM 207 CE2 TYR A 16 11.524 -11.931 -14.466 1.00 5.34 C ATOM 208 CZ TYR A 16 11.063 -11.749 -15.753 1.00 10.45 C ATOM 209 OH TYR A 16 11.940 -11.388 -16.749 1.00 65.24 O ATOM 0 H TYR A 16 6.818 -13.879 -10.968 1.00 22.33 H new ATOM 0 HA TYR A 16 7.292 -14.486 -13.616 1.00 30.42 H new ATOM 0 HB2 TYR A 16 7.445 -12.235 -12.694 1.00 42.44 H new ATOM 0 HB3 TYR A 16 8.794 -12.693 -11.674 1.00 42.44 H new ATOM 0 HD1 TYR A 16 7.804 -12.425 -15.274 1.00 70.40 H new ATOM 0 HD2 TYR A 16 11.006 -12.437 -12.462 1.00 13.11 H new ATOM 0 HE1 TYR A 16 9.368 -11.785 -17.054 1.00 50.34 H new ATOM 0 HE2 TYR A 16 12.571 -11.790 -14.240 1.00 5.34 H new ATOM 0 HH TYR A 16 12.842 -11.303 -16.376 1.00 65.24 H new ATOM 219 N ASP A 17 9.452 -15.672 -13.994 1.00 22.31 N ATOM 220 CA ASP A 17 10.603 -16.545 -14.199 1.00 55.22 C ATOM 221 C ASP A 17 10.441 -17.848 -13.423 1.00 63.20 C ATOM 222 O ASP A 17 11.305 -18.221 -12.629 1.00 0.01 O ATOM 223 CB ASP A 17 11.889 -15.837 -13.771 1.00 21.43 C ATOM 224 CG ASP A 17 12.444 -14.938 -14.857 1.00 44.51 C ATOM 225 OD1 ASP A 17 11.813 -14.845 -15.930 1.00 62.15 O ATOM 226 OD2 ASP A 17 13.511 -14.326 -14.634 1.00 73.44 O ATOM 0 H ASP A 17 8.951 -15.427 -14.848 1.00 22.31 H new ATOM 0 HA ASP A 17 10.665 -16.782 -15.261 1.00 55.22 H new ATOM 0 HB2 ASP A 17 11.694 -15.244 -12.877 1.00 21.43 H new ATOM 0 HB3 ASP A 17 12.638 -16.582 -13.502 1.00 21.43 H new ATOM 231 N VAL A 18 9.329 -18.537 -13.657 1.00 52.04 N ATOM 232 CA VAL A 18 9.054 -19.799 -12.981 1.00 10.24 C ATOM 233 C VAL A 18 8.225 -20.726 -13.862 1.00 63.23 C ATOM 234 O VAL A 18 7.375 -20.274 -14.629 1.00 4.15 O ATOM 235 CB VAL A 18 8.310 -19.572 -11.651 1.00 61.11 C ATOM 236 CG1 VAL A 18 8.041 -20.898 -10.957 1.00 24.45 C ATOM 237 CG2 VAL A 18 9.104 -18.640 -10.749 1.00 4.21 C ATOM 0 H VAL A 18 8.603 -18.242 -14.310 1.00 52.04 H new ATOM 0 HA VAL A 18 10.018 -20.264 -12.776 1.00 10.24 H new ATOM 0 HB VAL A 18 7.351 -19.101 -11.867 1.00 61.11 H new ATOM 0 HG11 VAL A 18 7.515 -20.718 -10.020 1.00 24.45 H new ATOM 0 HG12 VAL A 18 7.428 -21.528 -11.602 1.00 24.45 H new ATOM 0 HG13 VAL A 18 8.987 -21.400 -10.752 1.00 24.45 H new ATOM 0 HG21 VAL A 18 8.564 -18.491 -9.814 1.00 4.21 H new ATOM 0 HG22 VAL A 18 10.079 -19.080 -10.539 1.00 4.21 H new ATOM 0 HG23 VAL A 18 9.240 -17.680 -11.247 1.00 4.21 H new ATOM 247 N GLU A 19 8.479 -22.026 -13.747 1.00 60.14 N ATOM 248 CA GLU A 19 7.756 -23.017 -14.535 1.00 73.40 C ATOM 249 C GLU A 19 6.264 -22.985 -14.213 1.00 63.23 C ATOM 250 O GLU A 19 5.859 -22.540 -13.139 1.00 53.12 O ATOM 251 CB GLU A 19 8.315 -24.417 -14.272 1.00 61.13 C ATOM 252 CG GLU A 19 8.252 -25.335 -15.482 1.00 11.23 C ATOM 253 CD GLU A 19 7.942 -26.771 -15.108 1.00 74.34 C ATOM 254 OE1 GLU A 19 6.761 -27.073 -14.837 1.00 55.44 O ATOM 255 OE2 GLU A 19 8.881 -27.594 -15.088 1.00 33.43 O ATOM 0 H GLU A 19 9.179 -22.417 -13.117 1.00 60.14 H new ATOM 0 HA GLU A 19 7.889 -22.772 -15.589 1.00 73.40 H new ATOM 0 HB2 GLU A 19 9.352 -24.330 -13.946 1.00 61.13 H new ATOM 0 HB3 GLU A 19 7.760 -24.872 -13.452 1.00 61.13 H new ATOM 0 HG2 GLU A 19 7.490 -24.970 -16.171 1.00 11.23 H new ATOM 0 HG3 GLU A 19 9.204 -25.299 -16.011 1.00 11.23 H new ATOM 262 N CYS A 20 5.452 -23.460 -15.152 1.00 2.31 N ATOM 263 CA CYS A 20 4.006 -23.485 -14.971 1.00 31.32 C ATOM 264 C CYS A 20 3.381 -24.644 -15.743 1.00 44.11 C ATOM 265 O CYS A 20 3.985 -25.182 -16.672 1.00 2.44 O ATOM 266 CB CYS A 20 3.390 -22.162 -15.429 1.00 41.20 C ATOM 267 SG CYS A 20 3.979 -21.592 -17.056 1.00 12.41 S ATOM 0 H CYS A 20 5.771 -23.833 -16.046 1.00 2.31 H new ATOM 0 HA CYS A 20 3.801 -23.625 -13.910 1.00 31.32 H new ATOM 0 HB2 CYS A 20 2.306 -22.271 -15.465 1.00 41.20 H new ATOM 0 HB3 CYS A 20 3.609 -21.395 -14.686 1.00 41.20 H new ATOM 272 N ASP A 21 2.169 -25.022 -15.353 1.00 24.41 N ATOM 273 CA ASP A 21 1.462 -26.116 -16.009 1.00 12.03 C ATOM 274 C ASP A 21 0.325 -25.585 -16.877 1.00 5.31 C ATOM 275 O ASP A 21 -0.311 -24.586 -16.541 1.00 31.12 O ATOM 276 CB ASP A 21 0.911 -27.092 -14.968 1.00 64.40 C ATOM 277 CG ASP A 21 0.329 -26.384 -13.760 1.00 65.25 C ATOM 278 OD1 ASP A 21 -0.819 -25.903 -13.852 1.00 32.43 O ATOM 279 OD2 ASP A 21 1.023 -26.310 -12.724 1.00 61.13 O ATOM 0 H ASP A 21 1.656 -24.587 -14.586 1.00 24.41 H new ATOM 0 HA ASP A 21 2.170 -26.641 -16.650 1.00 12.03 H new ATOM 0 HB2 ASP A 21 0.141 -27.712 -15.427 1.00 64.40 H new ATOM 0 HB3 ASP A 21 1.708 -27.761 -14.644 1.00 64.40 H new ATOM 284 N SER A 22 0.077 -26.259 -17.995 1.00 43.54 N ATOM 285 CA SER A 22 -0.979 -25.851 -18.915 1.00 21.43 C ATOM 286 C SER A 22 -0.722 -24.446 -19.450 1.00 3.15 C ATOM 287 O SER A 22 -1.641 -23.761 -19.895 1.00 74.24 O ATOM 288 CB SER A 22 -2.339 -25.903 -18.217 1.00 14.22 C ATOM 289 OG SER A 22 -2.473 -27.084 -17.445 1.00 45.03 O ATOM 0 H SER A 22 0.592 -27.090 -18.286 1.00 43.54 H new ATOM 0 HA SER A 22 -0.983 -26.545 -19.756 1.00 21.43 H new ATOM 0 HB2 SER A 22 -2.455 -25.030 -17.575 1.00 14.22 H new ATOM 0 HB3 SER A 22 -3.135 -25.859 -18.961 1.00 14.22 H new ATOM 0 HG SER A 22 -3.350 -27.091 -17.008 1.00 45.03 H new ATOM 295 N GLY A 23 0.538 -24.022 -19.401 1.00 72.21 N ATOM 296 CA GLY A 23 0.895 -22.701 -19.883 1.00 50.12 C ATOM 297 C GLY A 23 0.119 -21.600 -19.187 1.00 71.43 C ATOM 298 O GLY A 23 -0.038 -20.506 -19.728 1.00 74.41 O ATOM 0 H GLY A 23 1.317 -24.570 -19.036 1.00 72.21 H new ATOM 0 HA2 GLY A 23 1.962 -22.539 -19.733 1.00 50.12 H new ATOM 0 HA3 GLY A 23 0.712 -22.648 -20.956 1.00 50.12 H new ATOM 302 N GLU A 24 -0.369 -21.891 -17.985 1.00 63.22 N ATOM 303 CA GLU A 24 -1.135 -20.918 -17.216 1.00 41.54 C ATOM 304 C GLU A 24 -0.246 -20.204 -16.202 1.00 22.10 C ATOM 305 O GLU A 24 0.454 -20.842 -15.415 1.00 61.53 O ATOM 306 CB GLU A 24 -2.298 -21.604 -16.498 1.00 14.24 C ATOM 307 CG GLU A 24 -3.174 -20.647 -15.706 1.00 22.24 C ATOM 308 CD GLU A 24 -4.551 -21.215 -15.423 1.00 53.23 C ATOM 309 OE1 GLU A 24 -4.631 -22.293 -14.798 1.00 72.22 O ATOM 310 OE2 GLU A 24 -5.549 -20.582 -15.827 1.00 43.42 O ATOM 0 H GLU A 24 -0.247 -22.792 -17.523 1.00 63.22 H new ATOM 0 HA GLU A 24 -1.532 -20.177 -17.909 1.00 41.54 H new ATOM 0 HB2 GLU A 24 -2.913 -22.122 -17.234 1.00 14.24 H new ATOM 0 HB3 GLU A 24 -1.901 -22.363 -15.823 1.00 14.24 H new ATOM 0 HG2 GLU A 24 -2.683 -20.407 -14.763 1.00 22.24 H new ATOM 0 HG3 GLU A 24 -3.277 -19.713 -16.258 1.00 22.24 H new ATOM 317 N CYS A 25 -0.278 -18.876 -16.227 1.00 14.15 N ATOM 318 CA CYS A 25 0.524 -18.074 -15.311 1.00 42.32 C ATOM 319 C CYS A 25 -0.349 -17.449 -14.227 1.00 51.41 C ATOM 320 O CYS A 25 -1.575 -17.421 -14.341 1.00 21.33 O ATOM 321 CB CYS A 25 1.267 -16.978 -16.078 1.00 5.13 C ATOM 322 SG CYS A 25 2.991 -17.398 -16.491 1.00 3.03 S ATOM 0 H CYS A 25 -0.851 -18.332 -16.872 1.00 14.15 H new ATOM 0 HA CYS A 25 1.251 -18.731 -14.833 1.00 42.32 H new ATOM 0 HB2 CYS A 25 0.726 -16.764 -16.999 1.00 5.13 H new ATOM 0 HB3 CYS A 25 1.259 -16.064 -15.484 1.00 5.13 H new ATOM 327 N CYS A 26 0.291 -16.947 -13.176 1.00 52.11 N ATOM 328 CA CYS A 26 -0.426 -16.322 -12.071 1.00 4.12 C ATOM 329 C CYS A 26 -1.354 -15.222 -12.577 1.00 41.32 C ATOM 330 O CYS A 26 -1.295 -14.835 -13.744 1.00 4.00 O ATOM 331 CB CYS A 26 0.563 -15.743 -11.057 1.00 22.42 C ATOM 332 SG CYS A 26 0.122 -16.068 -9.319 1.00 63.54 S ATOM 0 H CYS A 26 1.305 -16.961 -13.066 1.00 52.11 H new ATOM 0 HA CYS A 26 -1.030 -17.087 -11.584 1.00 4.12 H new ATOM 0 HB2 CYS A 26 1.552 -16.157 -11.253 1.00 22.42 H new ATOM 0 HB3 CYS A 26 0.633 -14.666 -11.208 1.00 22.42 H new ATOM 337 N GLN A 27 -2.210 -14.723 -11.691 1.00 4.20 N ATOM 338 CA GLN A 27 -3.150 -13.668 -12.048 1.00 54.34 C ATOM 339 C GLN A 27 -2.415 -12.433 -12.560 1.00 73.33 C ATOM 340 O GLN A 27 -2.564 -12.045 -13.719 1.00 62.03 O ATOM 341 CB GLN A 27 -4.016 -13.297 -10.843 1.00 21.02 C ATOM 342 CG GLN A 27 -4.712 -14.488 -10.204 1.00 61.24 C ATOM 343 CD GLN A 27 -5.735 -14.077 -9.164 1.00 30.41 C ATOM 344 OE1 GLN A 27 -5.514 -13.141 -8.395 1.00 72.21 O ATOM 345 NE2 GLN A 27 -6.863 -14.777 -9.134 1.00 72.20 N ATOM 0 H GLN A 27 -2.272 -15.033 -10.721 1.00 4.20 H new ATOM 0 HA GLN A 27 -3.791 -14.043 -12.845 1.00 54.34 H new ATOM 0 HB2 GLN A 27 -3.393 -12.807 -10.095 1.00 21.02 H new ATOM 0 HB3 GLN A 27 -4.768 -12.572 -11.156 1.00 21.02 H new ATOM 0 HG2 GLN A 27 -5.204 -15.076 -10.979 1.00 61.24 H new ATOM 0 HG3 GLN A 27 -3.966 -15.133 -9.740 1.00 61.24 H new ATOM 0 HE21 GLN A 27 -7.004 -15.545 -9.790 1.00 72.20 H new ATOM 0 HE22 GLN A 27 -7.588 -14.547 -8.455 1.00 72.20 H new ATOM 354 N LYS A 28 -1.622 -11.820 -11.689 1.00 0.40 N ATOM 355 CA LYS A 28 -0.862 -10.629 -12.052 1.00 32.22 C ATOM 356 C LYS A 28 0.417 -10.528 -11.227 1.00 62.04 C ATOM 357 O LYS A 28 0.584 -11.236 -10.235 1.00 34.50 O ATOM 358 CB LYS A 28 -1.713 -9.374 -11.848 1.00 15.10 C ATOM 359 CG LYS A 28 -3.009 -9.382 -12.642 1.00 4.25 C ATOM 360 CD LYS A 28 -3.818 -8.119 -12.400 1.00 40.35 C ATOM 361 CE LYS A 28 -5.311 -8.383 -12.516 1.00 34.12 C ATOM 362 NZ LYS A 28 -6.051 -7.186 -13.003 1.00 43.21 N ATOM 0 H LYS A 28 -1.488 -12.128 -10.726 1.00 0.40 H new ATOM 0 HA LYS A 28 -0.590 -10.709 -13.104 1.00 32.22 H new ATOM 0 HB2 LYS A 28 -1.947 -9.272 -10.788 1.00 15.10 H new ATOM 0 HB3 LYS A 28 -1.128 -8.499 -12.131 1.00 15.10 H new ATOM 0 HG2 LYS A 28 -2.785 -9.474 -13.705 1.00 4.25 H new ATOM 0 HG3 LYS A 28 -3.602 -10.254 -12.364 1.00 4.25 H new ATOM 0 HD2 LYS A 28 -3.593 -7.726 -11.409 1.00 40.35 H new ATOM 0 HD3 LYS A 28 -3.526 -7.355 -13.120 1.00 40.35 H new ATOM 0 HE2 LYS A 28 -5.480 -9.216 -13.198 1.00 34.12 H new ATOM 0 HE3 LYS A 28 -5.703 -8.682 -11.544 1.00 34.12 H new ATOM 0 HZ1 LYS A 28 -7.065 -7.408 -13.068 1.00 43.21 H new ATOM 0 HZ2 LYS A 28 -5.911 -6.397 -12.340 1.00 43.21 H new ATOM 0 HZ3 LYS A 28 -5.695 -6.916 -13.942 1.00 43.21 H new ATOM 376 N GLN A 29 1.316 -9.642 -11.645 1.00 22.54 N ATOM 377 CA GLN A 29 2.580 -9.449 -10.943 1.00 71.22 C ATOM 378 C GLN A 29 2.959 -7.972 -10.901 1.00 72.52 C ATOM 379 O GLN A 29 2.570 -7.197 -11.775 1.00 4.42 O ATOM 380 CB GLN A 29 3.691 -10.254 -11.620 1.00 20.04 C ATOM 381 CG GLN A 29 5.033 -10.151 -10.913 1.00 61.11 C ATOM 382 CD GLN A 29 5.822 -11.444 -10.968 1.00 22.31 C ATOM 383 OE1 GLN A 29 5.426 -12.399 -11.637 1.00 51.01 O ATOM 384 NE2 GLN A 29 6.947 -11.482 -10.262 1.00 74.55 N ATOM 0 H GLN A 29 1.193 -9.048 -12.465 1.00 22.54 H new ATOM 0 HA GLN A 29 2.457 -9.803 -9.919 1.00 71.22 H new ATOM 0 HB2 GLN A 29 3.393 -11.302 -11.666 1.00 20.04 H new ATOM 0 HB3 GLN A 29 3.804 -9.909 -12.648 1.00 20.04 H new ATOM 0 HG2 GLN A 29 5.619 -9.353 -11.368 1.00 61.11 H new ATOM 0 HG3 GLN A 29 4.870 -9.873 -9.872 1.00 61.11 H new ATOM 0 HE21 GLN A 29 7.238 -10.667 -9.722 1.00 74.55 H new ATOM 0 HE22 GLN A 29 7.520 -12.326 -10.261 1.00 74.55 H new ATOM 393 N TYR A 30 3.719 -7.591 -9.881 1.00 13.22 N ATOM 394 CA TYR A 30 4.148 -6.206 -9.723 1.00 72.24 C ATOM 395 C TYR A 30 5.493 -5.972 -10.404 1.00 71.01 C ATOM 396 O TYR A 30 6.549 -6.201 -9.814 1.00 24.04 O ATOM 397 CB TYR A 30 4.245 -5.846 -8.240 1.00 13.20 C ATOM 398 CG TYR A 30 4.232 -4.357 -7.976 1.00 62.05 C ATOM 399 CD1 TYR A 30 3.209 -3.554 -8.465 1.00 41.13 C ATOM 400 CD2 TYR A 30 5.244 -3.753 -7.240 1.00 34.33 C ATOM 401 CE1 TYR A 30 3.194 -2.193 -8.228 1.00 33.02 C ATOM 402 CE2 TYR A 30 5.236 -2.394 -6.996 1.00 54.40 C ATOM 403 CZ TYR A 30 4.209 -1.618 -7.492 1.00 52.32 C ATOM 404 OH TYR A 30 4.198 -0.263 -7.253 1.00 0.32 O ATOM 0 H TYR A 30 4.051 -8.221 -9.151 1.00 13.22 H new ATOM 0 HA TYR A 30 3.404 -5.565 -10.197 1.00 72.24 H new ATOM 0 HB2 TYR A 30 3.414 -6.308 -7.707 1.00 13.20 H new ATOM 0 HB3 TYR A 30 5.161 -6.271 -7.831 1.00 13.20 H new ATOM 0 HD1 TYR A 30 2.412 -4.001 -9.040 1.00 41.13 H new ATOM 0 HD2 TYR A 30 6.051 -4.357 -6.852 1.00 34.33 H new ATOM 0 HE1 TYR A 30 2.392 -1.583 -8.617 1.00 33.02 H new ATOM 0 HE2 TYR A 30 6.029 -1.941 -6.420 1.00 54.40 H new ATOM 0 HH TYR A 30 4.983 -0.019 -6.719 1.00 0.32 H new ATOM 414 N LEU A 31 5.446 -5.514 -11.650 1.00 11.51 N ATOM 415 CA LEU A 31 6.660 -5.246 -12.413 1.00 61.52 C ATOM 416 C LEU A 31 6.711 -3.790 -12.863 1.00 42.11 C ATOM 417 O LEU A 31 5.714 -3.239 -13.329 1.00 50.21 O ATOM 418 CB LEU A 31 6.735 -6.171 -13.630 1.00 10.22 C ATOM 419 CG LEU A 31 6.946 -7.656 -13.332 1.00 51.24 C ATOM 420 CD1 LEU A 31 6.232 -8.514 -14.366 1.00 2.33 C ATOM 421 CD2 LEU A 31 8.431 -7.987 -13.296 1.00 13.34 C ATOM 0 H LEU A 31 4.580 -5.320 -12.153 1.00 11.51 H new ATOM 0 HA LEU A 31 7.516 -5.436 -11.765 1.00 61.52 H new ATOM 0 HB2 LEU A 31 5.813 -6.063 -14.201 1.00 10.22 H new ATOM 0 HB3 LEU A 31 7.548 -5.830 -14.271 1.00 10.22 H new ATOM 0 HG LEU A 31 6.522 -7.874 -12.352 1.00 51.24 H new ATOM 0 HD11 LEU A 31 6.393 -9.568 -14.138 1.00 2.33 H new ATOM 0 HD12 LEU A 31 5.164 -8.297 -14.344 1.00 2.33 H new ATOM 0 HD13 LEU A 31 6.627 -8.293 -15.358 1.00 2.33 H new ATOM 0 HD21 LEU A 31 8.562 -9.048 -13.083 1.00 13.34 H new ATOM 0 HD22 LEU A 31 8.879 -7.753 -14.261 1.00 13.34 H new ATOM 0 HD23 LEU A 31 8.916 -7.398 -12.518 1.00 13.34 H new ATOM 433 N TRP A 32 7.879 -3.174 -12.722 1.00 41.43 N ATOM 434 CA TRP A 32 8.061 -1.781 -13.116 1.00 74.15 C ATOM 435 C TRP A 32 7.133 -0.866 -12.324 1.00 45.24 C ATOM 436 O TRP A 32 6.626 0.125 -12.851 1.00 33.25 O ATOM 437 CB TRP A 32 7.802 -1.616 -14.615 1.00 43.00 C ATOM 438 CG TRP A 32 8.675 -0.581 -15.258 1.00 25.12 C ATOM 439 CD1 TRP A 32 10.039 -0.596 -15.341 1.00 14.34 C ATOM 440 CD2 TRP A 32 8.245 0.621 -15.906 1.00 30.15 C ATOM 441 NE1 TRP A 32 10.481 0.525 -16.001 1.00 24.01 N ATOM 442 CE2 TRP A 32 9.401 1.287 -16.359 1.00 33.25 C ATOM 443 CE3 TRP A 32 6.996 1.198 -16.149 1.00 0.52 C ATOM 444 CZ2 TRP A 32 9.342 2.500 -17.039 1.00 12.33 C ATOM 445 CZ3 TRP A 32 6.939 2.403 -16.824 1.00 22.03 C ATOM 446 CH2 TRP A 32 8.106 3.043 -17.263 1.00 52.10 C ATOM 0 H TRP A 32 8.714 -3.616 -12.338 1.00 41.43 H new ATOM 0 HA TRP A 32 9.091 -1.499 -12.899 1.00 74.15 H new ATOM 0 HB2 TRP A 32 7.960 -2.574 -15.111 1.00 43.00 H new ATOM 0 HB3 TRP A 32 6.757 -1.346 -14.768 1.00 43.00 H new ATOM 0 HD1 TRP A 32 10.675 -1.374 -14.946 1.00 14.34 H new ATOM 0 HE1 TRP A 32 11.456 0.753 -16.193 1.00 24.01 H new ATOM 0 HE3 TRP A 32 6.091 0.711 -15.815 1.00 0.52 H new ATOM 0 HZ2 TRP A 32 10.240 2.995 -17.378 1.00 12.33 H new ATOM 0 HZ3 TRP A 32 5.979 2.859 -17.016 1.00 22.03 H new ATOM 0 HH2 TRP A 32 8.028 3.983 -17.788 1.00 52.10 H new ATOM 457 N TYR A 33 6.917 -1.203 -11.058 1.00 71.00 N ATOM 458 CA TYR A 33 6.048 -0.412 -10.194 1.00 64.03 C ATOM 459 C TYR A 33 4.622 -0.383 -10.735 1.00 42.03 C ATOM 460 O TYR A 33 3.918 0.619 -10.610 1.00 52.12 O ATOM 461 CB TYR A 33 6.586 1.014 -10.064 1.00 55.21 C ATOM 462 CG TYR A 33 8.070 1.079 -9.782 1.00 35.03 C ATOM 463 CD1 TYR A 33 8.610 0.470 -8.656 1.00 71.31 C ATOM 464 CD2 TYR A 33 8.931 1.749 -10.641 1.00 65.14 C ATOM 465 CE1 TYR A 33 9.965 0.527 -8.394 1.00 11.12 C ATOM 466 CE2 TYR A 33 10.288 1.810 -10.388 1.00 2.21 C ATOM 467 CZ TYR A 33 10.800 1.198 -9.263 1.00 11.23 C ATOM 468 OH TYR A 33 12.151 1.256 -9.006 1.00 15.53 O ATOM 0 H TYR A 33 7.331 -2.018 -10.607 1.00 71.00 H new ATOM 0 HA TYR A 33 6.033 -0.879 -9.209 1.00 64.03 H new ATOM 0 HB2 TYR A 33 6.376 1.558 -10.985 1.00 55.21 H new ATOM 0 HB3 TYR A 33 6.050 1.524 -9.263 1.00 55.21 H new ATOM 0 HD1 TYR A 33 7.959 -0.057 -7.974 1.00 71.31 H new ATOM 0 HD2 TYR A 33 8.533 2.231 -11.522 1.00 65.14 H new ATOM 0 HE1 TYR A 33 10.368 0.049 -7.514 1.00 11.12 H new ATOM 0 HE2 TYR A 33 10.944 2.334 -11.067 1.00 2.21 H new ATOM 0 HH TYR A 33 12.597 1.764 -9.715 1.00 15.53 H new ATOM 478 N LYS A 34 4.202 -1.491 -11.337 1.00 41.42 N ATOM 479 CA LYS A 34 2.860 -1.596 -11.897 1.00 12.14 C ATOM 480 C LYS A 34 2.411 -3.052 -11.963 1.00 32.21 C ATOM 481 O LYS A 34 3.229 -3.957 -12.127 1.00 4.22 O ATOM 482 CB LYS A 34 2.817 -0.974 -13.294 1.00 41.21 C ATOM 483 CG LYS A 34 1.498 -0.294 -13.617 1.00 40.50 C ATOM 484 CD LYS A 34 1.438 1.110 -13.038 1.00 31.13 C ATOM 485 CE LYS A 34 2.070 2.127 -13.975 1.00 2.30 C ATOM 486 NZ LYS A 34 1.351 2.205 -15.276 1.00 75.04 N ATOM 0 H LYS A 34 4.772 -2.329 -11.449 1.00 41.42 H new ATOM 0 HA LYS A 34 2.177 -1.053 -11.244 1.00 12.14 H new ATOM 0 HB2 LYS A 34 3.623 -0.246 -13.383 1.00 41.21 H new ATOM 0 HB3 LYS A 34 3.006 -1.751 -14.034 1.00 41.21 H new ATOM 0 HG2 LYS A 34 1.366 -0.249 -14.698 1.00 40.50 H new ATOM 0 HG3 LYS A 34 0.675 -0.888 -13.220 1.00 40.50 H new ATOM 0 HD2 LYS A 34 0.400 1.383 -12.850 1.00 31.13 H new ATOM 0 HD3 LYS A 34 1.952 1.131 -12.077 1.00 31.13 H new ATOM 0 HE2 LYS A 34 2.069 3.108 -13.500 1.00 2.30 H new ATOM 0 HE3 LYS A 34 3.112 1.860 -14.151 1.00 2.30 H new ATOM 0 HZ1 LYS A 34 1.479 3.152 -15.687 1.00 75.04 H new ATOM 0 HZ2 LYS A 34 1.733 1.490 -15.927 1.00 75.04 H new ATOM 0 HZ3 LYS A 34 0.338 2.028 -15.124 1.00 75.04 H new ATOM 500 N TRP A 35 1.107 -3.271 -11.836 1.00 40.41 N ATOM 501 CA TRP A 35 0.550 -4.618 -11.883 1.00 52.34 C ATOM 502 C TRP A 35 0.323 -5.063 -13.324 1.00 2.21 C ATOM 503 O TRP A 35 -0.597 -4.590 -13.992 1.00 23.12 O ATOM 504 CB TRP A 35 -0.766 -4.675 -11.106 1.00 12.01 C ATOM 505 CG TRP A 35 -0.583 -4.593 -9.621 1.00 4.44 C ATOM 506 CD1 TRP A 35 -0.952 -3.561 -8.805 1.00 61.31 C ATOM 507 CD2 TRP A 35 0.017 -5.580 -8.775 1.00 63.12 C ATOM 508 NE1 TRP A 35 -0.618 -3.848 -7.504 1.00 23.24 N ATOM 509 CE2 TRP A 35 -0.023 -5.081 -7.458 1.00 63.25 C ATOM 510 CE3 TRP A 35 0.582 -6.838 -9.002 1.00 4.11 C ATOM 511 CZ2 TRP A 35 0.482 -5.797 -6.376 1.00 40.30 C ATOM 512 CZ3 TRP A 35 1.083 -7.547 -7.926 1.00 42.35 C ATOM 513 CH2 TRP A 35 1.030 -7.025 -6.627 1.00 33.41 C ATOM 0 H TRP A 35 0.416 -2.533 -11.700 1.00 40.41 H new ATOM 0 HA TRP A 35 1.267 -5.297 -11.421 1.00 52.34 H new ATOM 0 HB2 TRP A 35 -1.408 -3.856 -11.432 1.00 12.01 H new ATOM 0 HB3 TRP A 35 -1.284 -5.602 -11.350 1.00 12.01 H new ATOM 0 HD1 TRP A 35 -1.435 -2.653 -9.135 1.00 61.31 H new ATOM 0 HE1 TRP A 35 -0.786 -3.241 -6.702 1.00 23.24 H new ATOM 0 HE3 TRP A 35 0.626 -7.249 -10.000 1.00 4.11 H new ATOM 0 HZ2 TRP A 35 0.442 -5.397 -5.374 1.00 40.30 H new ATOM 0 HZ3 TRP A 35 1.523 -8.520 -8.090 1.00 42.35 H new ATOM 0 HH2 TRP A 35 1.430 -7.604 -5.807 1.00 33.41 H new ATOM 524 N ARG A 36 1.167 -5.974 -13.797 1.00 32.32 N ATOM 525 CA ARG A 36 1.058 -6.482 -15.159 1.00 62.01 C ATOM 526 C ARG A 36 0.800 -7.986 -15.160 1.00 0.11 C ATOM 527 O ARG A 36 1.158 -8.702 -14.225 1.00 34.52 O ATOM 528 CB ARG A 36 2.334 -6.172 -15.945 1.00 32.42 C ATOM 529 CG ARG A 36 2.882 -4.778 -15.691 1.00 2.25 C ATOM 530 CD ARG A 36 4.167 -4.535 -16.466 1.00 44.43 C ATOM 531 NE ARG A 36 4.516 -3.117 -16.518 1.00 34.21 N ATOM 532 CZ ARG A 36 3.972 -2.258 -17.373 1.00 3.34 C ATOM 533 NH1 ARG A 36 3.060 -2.669 -18.242 1.00 70.42 N ATOM 534 NH2 ARG A 36 4.341 -0.983 -17.358 1.00 61.13 N ATOM 0 H ARG A 36 1.934 -6.375 -13.257 1.00 32.32 H new ATOM 0 HA ARG A 36 0.214 -5.986 -15.638 1.00 62.01 H new ATOM 0 HB2 ARG A 36 3.097 -6.906 -15.686 1.00 32.42 H new ATOM 0 HB3 ARG A 36 2.131 -6.285 -17.010 1.00 32.42 H new ATOM 0 HG2 ARG A 36 2.137 -4.035 -15.977 1.00 2.25 H new ATOM 0 HG3 ARG A 36 3.069 -4.648 -14.625 1.00 2.25 H new ATOM 0 HD2 ARG A 36 4.981 -5.092 -16.002 1.00 44.43 H new ATOM 0 HD3 ARG A 36 4.056 -4.918 -17.480 1.00 44.43 H new ATOM 0 HE ARG A 36 5.215 -2.768 -15.862 1.00 34.21 H new ATOM 0 HH11 ARG A 36 2.773 -3.648 -18.256 1.00 70.42 H new ATOM 0 HH12 ARG A 36 2.645 -2.007 -18.897 1.00 70.42 H new ATOM 0 HH21 ARG A 36 5.042 -0.663 -16.690 1.00 61.13 H new ATOM 0 HH22 ARG A 36 3.923 -0.323 -18.014 1.00 61.13 H new ATOM 548 N PRO A 37 0.164 -8.477 -16.234 1.00 14.23 N ATOM 549 CA PRO A 37 -0.157 -9.900 -16.382 1.00 42.52 C ATOM 550 C PRO A 37 1.086 -10.753 -16.607 1.00 24.30 C ATOM 551 O PRO A 37 2.195 -10.232 -16.738 1.00 32.02 O ATOM 552 CB PRO A 37 -1.059 -9.933 -17.618 1.00 40.24 C ATOM 553 CG PRO A 37 -0.676 -8.723 -18.399 1.00 55.01 C ATOM 554 CD PRO A 37 -0.292 -7.681 -17.386 1.00 2.32 C ATOM 0 HA PRO A 37 -0.624 -10.308 -15.486 1.00 42.52 H new ATOM 0 HB2 PRO A 37 -0.904 -10.843 -18.197 1.00 40.24 H new ATOM 0 HB3 PRO A 37 -2.113 -9.908 -17.340 1.00 40.24 H new ATOM 0 HG2 PRO A 37 0.155 -8.939 -19.071 1.00 55.01 H new ATOM 0 HG3 PRO A 37 -1.505 -8.379 -19.018 1.00 55.01 H new ATOM 0 HD2 PRO A 37 0.496 -7.028 -17.760 1.00 2.32 H new ATOM 0 HD3 PRO A 37 -1.137 -7.044 -17.125 1.00 2.32 H new ATOM 562 N LEU A 38 0.896 -12.067 -16.651 1.00 71.22 N ATOM 563 CA LEU A 38 2.003 -12.994 -16.861 1.00 33.21 C ATOM 564 C LEU A 38 1.653 -14.028 -17.926 1.00 74.22 C ATOM 565 O LEU A 38 0.494 -14.421 -18.067 1.00 64.21 O ATOM 566 CB LEU A 38 2.361 -13.697 -15.550 1.00 52.31 C ATOM 567 CG LEU A 38 3.010 -12.823 -14.476 1.00 35.11 C ATOM 568 CD1 LEU A 38 3.348 -13.652 -13.246 1.00 54.24 C ATOM 569 CD2 LEU A 38 4.256 -12.143 -15.023 1.00 24.35 C ATOM 0 H LEU A 38 -0.014 -12.515 -16.544 1.00 71.22 H new ATOM 0 HA LEU A 38 2.864 -12.421 -17.206 1.00 33.21 H new ATOM 0 HB2 LEU A 38 1.452 -14.133 -15.135 1.00 52.31 H new ATOM 0 HB3 LEU A 38 3.037 -14.522 -15.776 1.00 52.31 H new ATOM 0 HG LEU A 38 2.298 -12.051 -14.184 1.00 35.11 H new ATOM 0 HD11 LEU A 38 3.809 -13.014 -12.492 1.00 54.24 H new ATOM 0 HD12 LEU A 38 2.436 -14.091 -12.841 1.00 54.24 H new ATOM 0 HD13 LEU A 38 4.041 -14.446 -13.522 1.00 54.24 H new ATOM 0 HD21 LEU A 38 4.705 -11.525 -14.245 1.00 24.35 H new ATOM 0 HD22 LEU A 38 4.972 -12.899 -15.344 1.00 24.35 H new ATOM 0 HD23 LEU A 38 3.985 -11.516 -15.873 1.00 24.35 H new ATOM 581 N ASP A 39 2.661 -14.466 -18.672 1.00 31.20 N ATOM 582 CA ASP A 39 2.461 -15.458 -19.723 1.00 15.45 C ATOM 583 C ASP A 39 3.659 -16.397 -19.819 1.00 52.32 C ATOM 584 O ASP A 39 4.798 -15.994 -19.581 1.00 13.14 O ATOM 585 CB ASP A 39 2.228 -14.767 -21.067 1.00 62.13 C ATOM 586 CG ASP A 39 1.974 -15.755 -22.189 1.00 14.30 C ATOM 587 OD1 ASP A 39 0.819 -16.212 -22.327 1.00 43.30 O ATOM 588 OD2 ASP A 39 2.928 -16.070 -22.929 1.00 62.13 O ATOM 0 H ASP A 39 3.625 -14.150 -18.569 1.00 31.20 H new ATOM 0 HA ASP A 39 1.580 -16.048 -19.470 1.00 15.45 H new ATOM 0 HB2 ASP A 39 1.377 -14.091 -20.982 1.00 62.13 H new ATOM 0 HB3 ASP A 39 3.097 -14.156 -21.314 1.00 62.13 H new ATOM 593 N CYS A 40 3.394 -17.651 -20.170 1.00 3.15 N ATOM 594 CA CYS A 40 4.450 -18.649 -20.296 1.00 54.22 C ATOM 595 C CYS A 40 5.149 -18.532 -21.647 1.00 61.14 C ATOM 596 O CYS A 40 4.564 -18.832 -22.689 1.00 4.44 O ATOM 597 CB CYS A 40 3.873 -20.056 -20.128 1.00 52.21 C ATOM 598 SG CYS A 40 3.238 -20.404 -18.457 1.00 31.25 S ATOM 0 H CYS A 40 2.457 -18.000 -20.372 1.00 3.15 H new ATOM 0 HA CYS A 40 5.183 -18.468 -19.510 1.00 54.22 H new ATOM 0 HB2 CYS A 40 3.066 -20.195 -20.848 1.00 52.21 H new ATOM 0 HB3 CYS A 40 4.646 -20.785 -20.371 1.00 52.21 H new ATOM 603 N ARG A 41 6.404 -18.095 -21.622 1.00 70.00 N ATOM 604 CA ARG A 41 7.183 -17.938 -22.844 1.00 41.32 C ATOM 605 C ARG A 41 8.348 -18.923 -22.877 1.00 73.11 C ATOM 606 O ARG A 41 8.914 -19.266 -21.839 1.00 64.11 O ATOM 607 CB ARG A 41 7.709 -16.506 -22.958 1.00 43.22 C ATOM 608 CG ARG A 41 6.635 -15.488 -23.306 1.00 63.25 C ATOM 609 CD ARG A 41 6.172 -15.638 -24.747 1.00 32.40 C ATOM 610 NE ARG A 41 5.044 -16.558 -24.866 1.00 32.51 N ATOM 611 CZ ARG A 41 4.483 -16.888 -26.024 1.00 63.12 C ATOM 612 NH1 ARG A 41 4.944 -16.376 -27.157 1.00 10.20 N ATOM 613 NH2 ARG A 41 3.460 -17.732 -26.051 1.00 30.41 N ATOM 0 H ARG A 41 6.903 -17.843 -20.769 1.00 70.00 H new ATOM 0 HA ARG A 41 6.529 -18.147 -23.691 1.00 41.32 H new ATOM 0 HB2 ARG A 41 8.174 -16.223 -22.014 1.00 43.22 H new ATOM 0 HB3 ARG A 41 8.488 -16.474 -23.719 1.00 43.22 H new ATOM 0 HG2 ARG A 41 5.785 -15.610 -22.635 1.00 63.25 H new ATOM 0 HG3 ARG A 41 7.022 -14.481 -23.150 1.00 63.25 H new ATOM 0 HD2 ARG A 41 5.887 -14.662 -25.140 1.00 32.40 H new ATOM 0 HD3 ARG A 41 7.000 -15.998 -25.358 1.00 32.40 H new ATOM 0 HE ARG A 41 4.666 -16.970 -24.013 1.00 32.51 H new ATOM 0 HH11 ARG A 41 5.731 -15.727 -27.141 1.00 10.20 H new ATOM 0 HH12 ARG A 41 4.512 -16.631 -28.045 1.00 10.20 H new ATOM 0 HH21 ARG A 41 3.103 -18.129 -25.182 1.00 30.41 H new ATOM 0 HH22 ARG A 41 3.030 -17.984 -26.941 1.00 30.41 H new ATOM 627 N CYS A 42 8.699 -19.375 -24.076 1.00 65.50 N ATOM 628 CA CYS A 42 9.795 -20.322 -24.245 1.00 43.15 C ATOM 629 C CYS A 42 10.902 -19.724 -25.109 1.00 51.24 C ATOM 630 O CYS A 42 10.747 -19.578 -26.323 1.00 24.23 O ATOM 631 CB CYS A 42 9.284 -21.618 -24.877 1.00 63.23 C ATOM 632 SG CYS A 42 7.822 -22.323 -24.050 1.00 3.22 S ATOM 0 H CYS A 42 8.241 -19.101 -24.945 1.00 65.50 H new ATOM 0 HA CYS A 42 10.206 -20.543 -23.260 1.00 43.15 H new ATOM 0 HB2 CYS A 42 9.041 -21.428 -25.922 1.00 63.23 H new ATOM 0 HB3 CYS A 42 10.086 -22.356 -24.865 1.00 63.23 H new ATOM 758 N LYS A 51 13.978 -23.264 -21.940 1.00 73.13 N ATOM 759 CA LYS A 51 13.053 -23.495 -20.837 1.00 2.43 C ATOM 760 C LYS A 51 11.875 -22.528 -20.903 1.00 20.10 C ATOM 761 O LYS A 51 12.035 -21.361 -21.263 1.00 24.50 O ATOM 762 CB LYS A 51 13.777 -23.342 -19.497 1.00 43.42 C ATOM 763 CG LYS A 51 12.909 -23.670 -18.295 1.00 72.32 C ATOM 764 CD LYS A 51 13.508 -23.126 -17.009 1.00 74.01 C ATOM 765 CE LYS A 51 14.447 -24.132 -16.362 1.00 62.13 C ATOM 766 NZ LYS A 51 15.067 -23.593 -15.120 1.00 45.15 N ATOM 0 HA LYS A 51 12.671 -24.512 -20.923 1.00 2.43 H new ATOM 0 HB2 LYS A 51 14.652 -23.992 -19.490 1.00 43.42 H new ATOM 0 HB3 LYS A 51 14.139 -22.318 -19.404 1.00 43.42 H new ATOM 0 HG2 LYS A 51 11.913 -23.251 -18.439 1.00 72.32 H new ATOM 0 HG3 LYS A 51 12.792 -24.751 -18.214 1.00 72.32 H new ATOM 0 HD2 LYS A 51 14.050 -22.204 -17.220 1.00 74.01 H new ATOM 0 HD3 LYS A 51 12.709 -22.873 -16.313 1.00 74.01 H new ATOM 0 HE2 LYS A 51 13.897 -25.043 -16.127 1.00 62.13 H new ATOM 0 HE3 LYS A 51 15.230 -24.405 -17.070 1.00 62.13 H new ATOM 0 HZ1 LYS A 51 15.700 -24.309 -14.709 1.00 45.15 H new ATOM 0 HZ2 LYS A 51 15.613 -22.738 -15.348 1.00 45.15 H new ATOM 0 HZ3 LYS A 51 14.322 -23.356 -14.435 1.00 45.15 H new ATOM 780 N CYS A 52 10.692 -23.020 -20.552 1.00 75.12 N ATOM 781 CA CYS A 52 9.486 -22.200 -20.571 1.00 21.34 C ATOM 782 C CYS A 52 9.126 -21.730 -19.164 1.00 63.40 C ATOM 783 O CYS A 52 8.986 -22.537 -18.245 1.00 75.41 O ATOM 784 CB CYS A 52 8.319 -22.986 -21.172 1.00 0.21 C ATOM 785 SG CYS A 52 8.663 -23.684 -22.819 1.00 53.31 S ATOM 0 H CYS A 52 10.542 -23.983 -20.251 1.00 75.12 H new ATOM 0 HA CYS A 52 9.682 -21.324 -21.189 1.00 21.34 H new ATOM 0 HB2 CYS A 52 8.053 -23.797 -20.494 1.00 0.21 H new ATOM 0 HB3 CYS A 52 7.451 -22.331 -21.241 1.00 0.21 H new ATOM 790 N VAL A 53 8.979 -20.419 -19.004 1.00 34.12 N ATOM 791 CA VAL A 53 8.634 -19.841 -17.710 1.00 51.05 C ATOM 792 C VAL A 53 7.725 -18.628 -17.875 1.00 43.14 C ATOM 793 O VAL A 53 7.405 -18.226 -18.994 1.00 75.13 O ATOM 794 CB VAL A 53 9.893 -19.423 -16.929 1.00 5.30 C ATOM 795 CG1 VAL A 53 10.616 -20.646 -16.385 1.00 74.14 C ATOM 796 CG2 VAL A 53 10.817 -18.596 -17.811 1.00 22.31 C ATOM 0 H VAL A 53 9.093 -19.737 -19.754 1.00 34.12 H new ATOM 0 HA VAL A 53 8.107 -20.613 -17.149 1.00 51.05 H new ATOM 0 HB VAL A 53 9.586 -18.807 -16.084 1.00 5.30 H new ATOM 0 HG11 VAL A 53 11.503 -20.330 -15.836 1.00 74.14 H new ATOM 0 HG12 VAL A 53 9.952 -21.194 -15.717 1.00 74.14 H new ATOM 0 HG13 VAL A 53 10.912 -21.292 -17.212 1.00 74.14 H new ATOM 0 HG21 VAL A 53 11.702 -18.309 -17.243 1.00 22.31 H new ATOM 0 HG22 VAL A 53 11.117 -19.186 -18.677 1.00 22.31 H new ATOM 0 HG23 VAL A 53 10.295 -17.700 -18.146 1.00 22.31 H new ATOM 806 N CYS A 54 7.313 -18.047 -16.753 1.00 63.34 N ATOM 807 CA CYS A 54 6.441 -16.879 -16.772 1.00 23.22 C ATOM 808 C CYS A 54 7.237 -15.611 -17.065 1.00 3.44 C ATOM 809 O CYS A 54 8.301 -15.386 -16.487 1.00 11.31 O ATOM 810 CB CYS A 54 5.712 -16.740 -15.434 1.00 5.31 C ATOM 811 SG CYS A 54 4.375 -17.952 -15.186 1.00 3.34 S ATOM 0 H CYS A 54 7.569 -18.366 -15.819 1.00 63.34 H new ATOM 0 HA CYS A 54 5.707 -17.017 -17.566 1.00 23.22 H new ATOM 0 HB2 CYS A 54 6.436 -16.843 -14.626 1.00 5.31 H new ATOM 0 HB3 CYS A 54 5.295 -15.735 -15.362 1.00 5.31 H new ATOM 816 N ARG A 55 6.714 -14.785 -17.965 1.00 62.24 N ATOM 817 CA ARG A 55 7.376 -13.540 -18.336 1.00 12.03 C ATOM 818 C ARG A 55 6.364 -12.405 -18.468 1.00 22.25 C ATOM 819 O ARG A 55 5.185 -12.639 -18.735 1.00 24.03 O ATOM 820 CB ARG A 55 8.137 -13.714 -19.651 1.00 45.10 C ATOM 821 CG ARG A 55 9.231 -14.767 -19.587 1.00 22.42 C ATOM 822 CD ARG A 55 10.388 -14.317 -18.709 1.00 1.52 C ATOM 823 NE ARG A 55 11.312 -13.443 -19.427 1.00 65.53 N ATOM 824 CZ ARG A 55 12.259 -13.890 -20.245 1.00 44.31 C ATOM 825 NH1 ARG A 55 12.406 -15.192 -20.447 1.00 53.23 N ATOM 826 NH2 ARG A 55 13.062 -13.033 -20.863 1.00 1.41 N ATOM 0 H ARG A 55 5.834 -14.955 -18.451 1.00 62.24 H new ATOM 0 HA ARG A 55 8.083 -13.284 -17.547 1.00 12.03 H new ATOM 0 HB2 ARG A 55 7.431 -13.983 -20.437 1.00 45.10 H new ATOM 0 HB3 ARG A 55 8.580 -12.759 -19.934 1.00 45.10 H new ATOM 0 HG2 ARG A 55 8.819 -15.698 -19.198 1.00 22.42 H new ATOM 0 HG3 ARG A 55 9.596 -14.975 -20.593 1.00 22.42 H new ATOM 0 HD2 ARG A 55 9.998 -13.794 -17.836 1.00 1.52 H new ATOM 0 HD3 ARG A 55 10.926 -15.191 -18.343 1.00 1.52 H new ATOM 0 HE ARG A 55 11.226 -12.435 -19.293 1.00 65.53 H new ATOM 0 HH11 ARG A 55 11.791 -15.854 -19.974 1.00 53.23 H new ATOM 0 HH12 ARG A 55 13.134 -15.532 -21.076 1.00 53.23 H new ATOM 0 HH21 ARG A 55 12.952 -12.030 -20.710 1.00 1.41 H new ATOM 0 HH22 ARG A 55 13.789 -13.377 -21.491 1.00 1.41 H new ATOM 840 N ASP A 56 6.833 -11.177 -18.278 1.00 1.13 N ATOM 841 CA ASP A 56 5.970 -10.005 -18.376 1.00 20.43 C ATOM 842 C ASP A 56 5.532 -9.773 -19.818 1.00 52.53 C ATOM 843 O ASP A 56 6.337 -9.864 -20.745 1.00 72.12 O ATOM 844 CB ASP A 56 6.693 -8.767 -17.843 1.00 35.21 C ATOM 845 CG ASP A 56 7.748 -8.255 -18.803 1.00 2.12 C ATOM 846 OD1 ASP A 56 8.740 -8.977 -19.034 1.00 72.42 O ATOM 847 OD2 ASP A 56 7.583 -7.131 -19.322 1.00 41.11 O ATOM 0 H ASP A 56 7.806 -10.967 -18.055 1.00 1.13 H new ATOM 0 HA ASP A 56 5.082 -10.186 -17.770 1.00 20.43 H new ATOM 0 HB2 ASP A 56 5.965 -7.978 -17.653 1.00 35.21 H new ATOM 0 HB3 ASP A 56 7.160 -9.006 -16.888 1.00 35.21 H new ATOM 852 N VAL A 57 4.250 -9.472 -20.001 1.00 11.11 N ATOM 853 CA VAL A 57 3.704 -9.226 -21.330 1.00 42.23 C ATOM 854 C VAL A 57 2.982 -7.885 -21.388 1.00 53.42 C ATOM 855 O VAL A 57 2.176 -7.564 -20.515 1.00 53.20 O ATOM 856 CB VAL A 57 2.729 -10.341 -21.752 1.00 14.33 C ATOM 857 CG1 VAL A 57 3.462 -11.665 -21.899 1.00 22.01 C ATOM 858 CG2 VAL A 57 1.591 -10.460 -20.748 1.00 65.33 C ATOM 0 H VAL A 57 3.570 -9.393 -19.245 1.00 11.11 H new ATOM 0 HA VAL A 57 4.547 -9.211 -22.021 1.00 42.23 H new ATOM 0 HB VAL A 57 2.303 -10.080 -22.721 1.00 14.33 H new ATOM 0 HG11 VAL A 57 2.756 -12.440 -22.198 1.00 22.01 H new ATOM 0 HG12 VAL A 57 4.238 -11.569 -22.658 1.00 22.01 H new ATOM 0 HG13 VAL A 57 3.918 -11.936 -20.947 1.00 22.01 H new ATOM 0 HG21 VAL A 57 0.911 -11.252 -21.061 1.00 65.33 H new ATOM 0 HG22 VAL A 57 1.997 -10.697 -19.765 1.00 65.33 H new ATOM 0 HG23 VAL A 57 1.049 -9.515 -20.699 1.00 65.33 H new