USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 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+ -166:sc= -0.0638 (180deg=-0.446) USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0253) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -44:sc= 0.716 USER MOD Single : A 27 GLN : amide:sc= -1.53 K(o=-1.5,f=-3.6!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -5.23! C(o=-5.2!,f=-16!) 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+ -159:sc= -0.0457 (180deg=-0.303) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ALA A 2 3.345 -2.079 -3.029 1.00 52.03 N ATOM 13 CA ALA A 2 3.812 -3.449 -3.196 1.00 24.55 C ATOM 14 C ALA A 2 5.331 -3.500 -3.323 1.00 41.32 C ATOM 15 O ALA A 2 5.971 -2.499 -3.649 1.00 32.42 O ATOM 16 CB ALA A 2 3.157 -4.087 -4.412 1.00 2.21 C ATOM 0 HA ALA A 2 3.529 -4.013 -2.307 1.00 24.55 H new ATOM 0 HB1 ALA A 2 3.516 -5.110 -4.524 1.00 2.21 H new ATOM 0 HB2 ALA A 2 2.075 -4.094 -4.281 1.00 2.21 H new ATOM 0 HB3 ALA A 2 3.410 -3.514 -5.304 1.00 2.21 H new ATOM 22 N LYS A 3 5.904 -4.670 -3.064 1.00 75.41 N ATOM 23 CA LYS A 3 7.348 -4.852 -3.150 1.00 73.34 C ATOM 24 C LYS A 3 7.727 -5.599 -4.425 1.00 52.03 C ATOM 25 O LYS A 3 6.874 -6.196 -5.083 1.00 43.22 O ATOM 26 CB LYS A 3 7.860 -5.617 -1.928 1.00 1.44 C ATOM 27 CG LYS A 3 9.352 -5.458 -1.693 1.00 23.14 C ATOM 28 CD LYS A 3 9.728 -5.779 -0.255 1.00 54.45 C ATOM 29 CE LYS A 3 9.533 -4.575 0.653 1.00 10.52 C ATOM 30 NZ LYS A 3 10.750 -3.718 0.707 1.00 30.04 N ATOM 0 H LYS A 3 5.390 -5.508 -2.792 1.00 75.41 H new ATOM 0 HA LYS A 3 7.812 -3.866 -3.175 1.00 73.34 H new ATOM 0 HB2 LYS A 3 7.323 -5.274 -1.044 1.00 1.44 H new ATOM 0 HB3 LYS A 3 7.631 -6.676 -2.050 1.00 1.44 H new ATOM 0 HG2 LYS A 3 9.900 -6.115 -2.369 1.00 23.14 H new ATOM 0 HG3 LYS A 3 9.652 -4.437 -1.929 1.00 23.14 H new ATOM 0 HD2 LYS A 3 9.120 -6.610 0.104 1.00 54.45 H new ATOM 0 HD3 LYS A 3 10.768 -6.103 -0.213 1.00 54.45 H new ATOM 0 HE2 LYS A 3 8.689 -3.985 0.297 1.00 10.52 H new ATOM 0 HE3 LYS A 3 9.283 -4.915 1.658 1.00 10.52 H new ATOM 0 HZ1 LYS A 3 10.577 -2.908 1.336 1.00 30.04 H new ATOM 0 HZ2 LYS A 3 11.550 -4.274 1.071 1.00 30.04 H new ATOM 0 HZ3 LYS A 3 10.974 -3.373 -0.248 1.00 30.04 H new ATOM 44 N ASP A 4 9.010 -5.562 -4.767 1.00 71.54 N ATOM 45 CA ASP A 4 9.502 -6.238 -5.962 1.00 61.03 C ATOM 46 C ASP A 4 9.333 -7.749 -5.841 1.00 21.33 C ATOM 47 O ASP A 4 9.906 -8.379 -4.952 1.00 53.32 O ATOM 48 CB ASP A 4 10.974 -5.894 -6.199 1.00 34.31 C ATOM 49 CG ASP A 4 11.397 -6.120 -7.637 1.00 51.31 C ATOM 50 OD1 ASP A 4 10.851 -7.041 -8.278 1.00 74.33 O ATOM 51 OD2 ASP A 4 12.275 -5.375 -8.121 1.00 61.01 O ATOM 0 H ASP A 4 9.728 -5.071 -4.234 1.00 71.54 H new ATOM 0 HA ASP A 4 8.914 -5.892 -6.812 1.00 61.03 H new ATOM 0 HB2 ASP A 4 11.148 -4.852 -5.932 1.00 34.31 H new ATOM 0 HB3 ASP A 4 11.596 -6.500 -5.541 1.00 34.31 H new ATOM 56 N GLY A 5 8.541 -8.326 -6.740 1.00 44.43 N ATOM 57 CA GLY A 5 8.310 -9.758 -6.715 1.00 60.03 C ATOM 58 C GLY A 5 6.944 -10.115 -6.164 1.00 30.11 C ATOM 59 O GLY A 5 6.709 -11.254 -5.759 1.00 53.23 O ATOM 0 H GLY A 5 8.055 -7.827 -7.485 1.00 44.43 H new ATOM 0 HA2 GLY A 5 8.406 -10.156 -7.725 1.00 60.03 H new ATOM 0 HA3 GLY A 5 9.079 -10.237 -6.109 1.00 60.03 H new ATOM 63 N ASP A 6 6.042 -9.140 -6.146 1.00 32.22 N ATOM 64 CA ASP A 6 4.692 -9.357 -5.639 1.00 32.02 C ATOM 65 C ASP A 6 3.772 -9.867 -6.744 1.00 31.13 C ATOM 66 O ASP A 6 3.844 -9.413 -7.886 1.00 4.45 O ATOM 67 CB ASP A 6 4.131 -8.062 -5.049 1.00 4.11 C ATOM 68 CG ASP A 6 3.196 -8.314 -3.883 1.00 75.22 C ATOM 69 OD1 ASP A 6 2.558 -9.387 -3.856 1.00 72.34 O ATOM 70 OD2 ASP A 6 3.100 -7.438 -2.998 1.00 40.02 O ATOM 0 H ASP A 6 6.221 -8.192 -6.477 1.00 32.22 H new ATOM 0 HA ASP A 6 4.742 -10.112 -4.855 1.00 32.02 H new ATOM 0 HB2 ASP A 6 4.955 -7.429 -4.720 1.00 4.11 H new ATOM 0 HB3 ASP A 6 3.599 -7.513 -5.826 1.00 4.11 H new ATOM 75 N VAL A 7 2.907 -10.815 -6.396 1.00 63.24 N ATOM 76 CA VAL A 7 1.973 -11.387 -7.358 1.00 71.43 C ATOM 77 C VAL A 7 0.574 -11.503 -6.764 1.00 11.04 C ATOM 78 O VAL A 7 0.386 -11.341 -5.558 1.00 44.13 O ATOM 79 CB VAL A 7 2.435 -12.779 -7.830 1.00 31.01 C ATOM 80 CG1 VAL A 7 3.710 -12.668 -8.652 1.00 21.44 C ATOM 81 CG2 VAL A 7 2.636 -13.705 -6.640 1.00 4.33 C ATOM 0 H VAL A 7 2.834 -11.203 -5.455 1.00 63.24 H new ATOM 0 HA VAL A 7 1.947 -10.712 -8.213 1.00 71.43 H new ATOM 0 HB VAL A 7 1.658 -13.205 -8.465 1.00 31.01 H new ATOM 0 HG11 VAL A 7 4.021 -13.661 -8.977 1.00 21.44 H new ATOM 0 HG12 VAL A 7 3.527 -12.042 -9.525 1.00 21.44 H new ATOM 0 HG13 VAL A 7 4.497 -12.222 -8.044 1.00 21.44 H new ATOM 0 HG21 VAL A 7 2.962 -14.684 -6.992 1.00 4.33 H new ATOM 0 HG22 VAL A 7 3.393 -13.287 -5.977 1.00 4.33 H new ATOM 0 HG23 VAL A 7 1.697 -13.809 -6.097 1.00 4.33 H new ATOM 91 N GLU A 8 -0.405 -11.785 -7.618 1.00 0.32 N ATOM 92 CA GLU A 8 -1.788 -11.922 -7.176 1.00 3.22 C ATOM 93 C GLU A 8 -2.302 -13.336 -7.429 1.00 12.01 C ATOM 94 O GLU A 8 -1.949 -13.968 -8.424 1.00 15.22 O ATOM 95 CB GLU A 8 -2.679 -10.907 -7.894 1.00 52.23 C ATOM 96 CG GLU A 8 -4.033 -10.711 -7.233 1.00 52.44 C ATOM 97 CD GLU A 8 -3.950 -9.879 -5.968 1.00 61.21 C ATOM 98 OE1 GLU A 8 -3.614 -8.680 -6.068 1.00 22.42 O ATOM 99 OE2 GLU A 8 -4.220 -10.427 -4.879 1.00 11.41 O ATOM 0 H GLU A 8 -0.266 -11.923 -8.619 1.00 0.32 H new ATOM 0 HA GLU A 8 -1.821 -11.729 -6.104 1.00 3.22 H new ATOM 0 HB2 GLU A 8 -2.162 -9.948 -7.936 1.00 52.23 H new ATOM 0 HB3 GLU A 8 -2.830 -11.233 -8.923 1.00 52.23 H new ATOM 0 HG2 GLU A 8 -4.710 -10.228 -7.937 1.00 52.44 H new ATOM 0 HG3 GLU A 8 -4.461 -11.685 -6.995 1.00 52.44 H new ATOM 106 N GLY A 9 -3.139 -13.827 -6.519 1.00 40.25 N ATOM 107 CA GLY A 9 -3.688 -15.163 -6.661 1.00 52.42 C ATOM 108 C GLY A 9 -3.472 -16.013 -5.425 1.00 4.40 C ATOM 109 O GLY A 9 -3.137 -15.511 -4.352 1.00 25.34 O ATOM 0 H GLY A 9 -3.446 -13.324 -5.687 1.00 40.25 H new ATOM 0 HA2 GLY A 9 -4.756 -15.093 -6.868 1.00 52.42 H new ATOM 0 HA3 GLY A 9 -3.228 -15.652 -7.520 1.00 52.42 H new ATOM 113 N PRO A 10 -3.667 -17.332 -5.568 1.00 4.03 N ATOM 114 CA PRO A 10 -3.497 -18.281 -4.464 1.00 32.34 C ATOM 115 C PRO A 10 -2.037 -18.442 -4.056 1.00 44.12 C ATOM 116 O PRO A 10 -1.145 -18.466 -4.904 1.00 71.30 O ATOM 117 CB PRO A 10 -4.040 -19.593 -5.037 1.00 2.31 C ATOM 118 CG PRO A 10 -3.875 -19.458 -6.511 1.00 72.35 C ATOM 119 CD PRO A 10 -4.067 -17.999 -6.818 1.00 42.22 C ATOM 0 HA PRO A 10 -4.009 -17.950 -3.560 1.00 32.34 H new ATOM 0 HB2 PRO A 10 -3.488 -20.451 -4.654 1.00 2.31 H new ATOM 0 HB3 PRO A 10 -5.086 -19.740 -4.767 1.00 2.31 H new ATOM 0 HG2 PRO A 10 -2.888 -19.796 -6.826 1.00 72.35 H new ATOM 0 HG3 PRO A 10 -4.605 -20.068 -7.043 1.00 72.35 H new ATOM 0 HD2 PRO A 10 -3.450 -17.681 -7.658 1.00 42.22 H new ATOM 0 HD3 PRO A 10 -5.101 -17.776 -7.079 1.00 42.22 H new ATOM 127 N ALA A 11 -1.799 -18.552 -2.753 1.00 52.42 N ATOM 128 CA ALA A 11 -0.447 -18.713 -2.234 1.00 43.50 C ATOM 129 C ALA A 11 0.191 -19.996 -2.753 1.00 65.52 C ATOM 130 O ALA A 11 -0.344 -21.088 -2.565 1.00 12.24 O ATOM 131 CB ALA A 11 -0.461 -18.706 -0.713 1.00 11.24 C ATOM 0 H ALA A 11 -2.526 -18.532 -2.038 1.00 52.42 H new ATOM 0 HA ALA A 11 0.152 -17.873 -2.585 1.00 43.50 H new ATOM 0 HB1 ALA A 11 0.556 -18.827 -0.339 1.00 11.24 H new ATOM 0 HB2 ALA A 11 -0.868 -17.760 -0.357 1.00 11.24 H new ATOM 0 HB3 ALA A 11 -1.081 -19.526 -0.351 1.00 11.24 H new ATOM 137 N GLY A 12 1.340 -19.858 -3.409 1.00 72.12 N ATOM 138 CA GLY A 12 2.031 -21.015 -3.946 1.00 64.43 C ATOM 139 C GLY A 12 2.022 -21.044 -5.462 1.00 21.52 C ATOM 140 O GLY A 12 2.609 -21.936 -6.077 1.00 13.42 O ATOM 0 H GLY A 12 1.804 -18.965 -3.578 1.00 72.12 H new ATOM 0 HA2 GLY A 12 3.062 -21.015 -3.592 1.00 64.43 H new ATOM 0 HA3 GLY A 12 1.563 -21.923 -3.566 1.00 64.43 H new ATOM 144 N CYS A 13 1.353 -20.069 -6.067 1.00 3.53 N ATOM 145 CA CYS A 13 1.267 -19.986 -7.520 1.00 5.03 C ATOM 146 C CYS A 13 2.646 -19.758 -8.134 1.00 33.40 C ATOM 147 O CYS A 13 3.666 -19.855 -7.451 1.00 51.14 O ATOM 148 CB CYS A 13 0.320 -18.857 -7.932 1.00 65.43 C ATOM 149 SG CYS A 13 0.996 -17.186 -7.669 1.00 63.34 S ATOM 0 H CYS A 13 0.862 -19.324 -5.573 1.00 3.53 H new ATOM 0 HA CYS A 13 0.875 -20.933 -7.891 1.00 5.03 H new ATOM 0 HB2 CYS A 13 0.069 -18.974 -8.986 1.00 65.43 H new ATOM 0 HB3 CYS A 13 -0.609 -18.954 -7.371 1.00 65.43 H new ATOM 154 N LYS A 14 2.668 -19.455 -9.427 1.00 61.55 N ATOM 155 CA LYS A 14 3.919 -19.212 -10.135 1.00 64.33 C ATOM 156 C LYS A 14 4.254 -17.724 -10.153 1.00 23.23 C ATOM 157 O LYS A 14 3.394 -16.880 -9.900 1.00 20.52 O ATOM 158 CB LYS A 14 3.830 -19.743 -11.568 1.00 41.41 C ATOM 159 CG LYS A 14 3.356 -21.183 -11.655 1.00 65.11 C ATOM 160 CD LYS A 14 4.223 -22.107 -10.816 1.00 3.32 C ATOM 161 CE LYS A 14 3.773 -23.555 -10.935 1.00 42.33 C ATOM 162 NZ LYS A 14 2.314 -23.705 -10.677 1.00 63.11 N ATOM 0 H LYS A 14 1.833 -19.372 -10.007 1.00 61.55 H new ATOM 0 HA LYS A 14 4.714 -19.739 -9.607 1.00 64.33 H new ATOM 0 HB2 LYS A 14 3.150 -19.111 -12.139 1.00 41.41 H new ATOM 0 HB3 LYS A 14 4.810 -19.663 -12.038 1.00 41.41 H new ATOM 0 HG2 LYS A 14 2.322 -21.248 -11.318 1.00 65.11 H new ATOM 0 HG3 LYS A 14 3.373 -21.511 -12.694 1.00 65.11 H new ATOM 0 HD2 LYS A 14 5.262 -22.021 -11.134 1.00 3.32 H new ATOM 0 HD3 LYS A 14 4.182 -21.797 -9.772 1.00 3.32 H new ATOM 0 HE2 LYS A 14 4.006 -23.927 -11.933 1.00 42.33 H new ATOM 0 HE3 LYS A 14 4.332 -24.168 -10.228 1.00 42.33 H new ATOM 0 HZ1 LYS A 14 2.089 -24.710 -10.532 1.00 63.11 H new ATOM 0 HZ2 LYS A 14 2.055 -23.166 -9.826 1.00 63.11 H new ATOM 0 HZ3 LYS A 14 1.778 -23.344 -11.492 1.00 63.11 H new ATOM 176 N LYS A 15 5.509 -17.408 -10.454 1.00 62.41 N ATOM 177 CA LYS A 15 5.958 -16.022 -10.508 1.00 21.24 C ATOM 178 C LYS A 15 6.802 -15.771 -11.753 1.00 63.30 C ATOM 179 O LYS A 15 7.083 -16.692 -12.520 1.00 71.44 O ATOM 180 CB LYS A 15 6.765 -15.677 -9.254 1.00 32.13 C ATOM 181 CG LYS A 15 5.907 -15.456 -8.020 1.00 54.42 C ATOM 182 CD LYS A 15 5.774 -16.726 -7.197 1.00 63.15 C ATOM 183 CE LYS A 15 5.407 -16.420 -5.754 1.00 12.53 C ATOM 184 NZ LYS A 15 6.576 -15.922 -4.977 1.00 41.14 N ATOM 0 H LYS A 15 6.234 -18.094 -10.664 1.00 62.41 H new ATOM 0 HA LYS A 15 5.077 -15.382 -10.553 1.00 21.24 H new ATOM 0 HB2 LYS A 15 7.473 -16.482 -9.055 1.00 32.13 H new ATOM 0 HB3 LYS A 15 7.350 -14.778 -9.445 1.00 32.13 H new ATOM 0 HG2 LYS A 15 6.346 -14.669 -7.407 1.00 54.42 H new ATOM 0 HG3 LYS A 15 4.918 -15.111 -8.321 1.00 54.42 H new ATOM 0 HD2 LYS A 15 5.012 -17.369 -7.639 1.00 63.15 H new ATOM 0 HD3 LYS A 15 6.713 -17.279 -7.225 1.00 63.15 H new ATOM 0 HE2 LYS A 15 4.612 -15.674 -5.732 1.00 12.53 H new ATOM 0 HE3 LYS A 15 5.013 -17.320 -5.281 1.00 12.53 H new ATOM 0 HZ1 LYS A 15 6.321 -15.854 -3.971 1.00 41.14 H new ATOM 0 HZ2 LYS A 15 7.373 -16.581 -5.088 1.00 41.14 H new ATOM 0 HZ3 LYS A 15 6.852 -14.983 -5.328 1.00 41.14 H new ATOM 198 N TYR A 16 7.205 -14.521 -11.947 1.00 2.52 N ATOM 199 CA TYR A 16 8.017 -14.149 -13.100 1.00 13.13 C ATOM 200 C TYR A 16 9.265 -15.021 -13.191 1.00 72.54 C ATOM 201 O TYR A 16 9.920 -15.295 -12.186 1.00 33.54 O ATOM 202 CB TYR A 16 8.417 -12.675 -13.015 1.00 14.15 C ATOM 203 CG TYR A 16 9.276 -12.213 -14.169 1.00 42.04 C ATOM 204 CD1 TYR A 16 8.705 -11.838 -15.379 1.00 41.33 C ATOM 205 CD2 TYR A 16 10.659 -12.153 -14.051 1.00 42.34 C ATOM 206 CE1 TYR A 16 9.486 -11.416 -16.438 1.00 5.34 C ATOM 207 CE2 TYR A 16 11.448 -11.730 -15.104 1.00 22.53 C ATOM 208 CZ TYR A 16 10.857 -11.363 -16.295 1.00 23.33 C ATOM 209 OH TYR A 16 11.640 -10.944 -17.346 1.00 11.41 O ATOM 0 H TYR A 16 6.983 -13.747 -11.321 1.00 2.52 H new ATOM 0 HA TYR A 16 7.420 -14.305 -13.998 1.00 13.13 H new ATOM 0 HB2 TYR A 16 7.515 -12.064 -12.977 1.00 14.15 H new ATOM 0 HB3 TYR A 16 8.955 -12.507 -12.082 1.00 14.15 H new ATOM 0 HD1 TYR A 16 7.632 -11.877 -15.494 1.00 41.33 H new ATOM 0 HD2 TYR A 16 11.125 -12.442 -13.121 1.00 42.34 H new ATOM 0 HE1 TYR A 16 9.026 -11.129 -17.372 1.00 5.34 H new ATOM 0 HE2 TYR A 16 12.522 -11.687 -14.995 1.00 22.53 H new ATOM 0 HH TYR A 16 12.583 -10.964 -17.080 1.00 11.41 H new ATOM 219 N ASP A 17 9.588 -15.454 -14.405 1.00 60.21 N ATOM 220 CA ASP A 17 10.758 -16.295 -14.631 1.00 2.33 C ATOM 221 C ASP A 17 10.657 -17.592 -13.835 1.00 21.14 C ATOM 222 O ASP A 17 11.566 -17.943 -13.082 1.00 34.23 O ATOM 223 CB ASP A 17 12.034 -15.544 -14.246 1.00 12.22 C ATOM 224 CG ASP A 17 12.527 -14.634 -15.354 1.00 31.21 C ATOM 225 OD1 ASP A 17 11.785 -14.446 -16.341 1.00 24.42 O ATOM 226 OD2 ASP A 17 13.655 -14.111 -15.235 1.00 13.23 O ATOM 0 H ASP A 17 9.056 -15.236 -15.248 1.00 60.21 H new ATOM 0 HA ASP A 17 10.797 -16.543 -15.692 1.00 2.33 H new ATOM 0 HB2 ASP A 17 11.847 -14.952 -13.350 1.00 12.22 H new ATOM 0 HB3 ASP A 17 12.814 -16.263 -13.996 1.00 12.22 H new ATOM 231 N VAL A 18 9.545 -18.300 -14.005 1.00 61.25 N ATOM 232 CA VAL A 18 9.325 -19.559 -13.303 1.00 53.31 C ATOM 233 C VAL A 18 8.450 -20.500 -14.123 1.00 54.23 C ATOM 234 O VAL A 18 7.540 -20.062 -14.827 1.00 0.43 O ATOM 235 CB VAL A 18 8.665 -19.327 -11.931 1.00 20.54 C ATOM 236 CG1 VAL A 18 8.421 -20.653 -11.225 1.00 50.22 C ATOM 237 CG2 VAL A 18 9.524 -18.409 -11.075 1.00 3.00 C ATOM 0 H VAL A 18 8.782 -18.023 -14.623 1.00 61.25 H new ATOM 0 HA VAL A 18 10.304 -20.015 -13.155 1.00 53.31 H new ATOM 0 HB VAL A 18 7.701 -18.843 -12.088 1.00 20.54 H new ATOM 0 HG11 VAL A 18 7.954 -20.469 -10.257 1.00 50.22 H new ATOM 0 HG12 VAL A 18 7.763 -21.273 -11.833 1.00 50.22 H new ATOM 0 HG13 VAL A 18 9.371 -21.167 -11.078 1.00 50.22 H new ATOM 0 HG21 VAL A 18 9.042 -18.256 -10.109 1.00 3.00 H new ATOM 0 HG22 VAL A 18 10.503 -18.863 -10.924 1.00 3.00 H new ATOM 0 HG23 VAL A 18 9.643 -17.449 -11.577 1.00 3.00 H new ATOM 247 N GLU A 19 8.731 -21.795 -14.027 1.00 21.50 N ATOM 248 CA GLU A 19 7.969 -22.799 -14.761 1.00 12.31 C ATOM 249 C GLU A 19 6.504 -22.788 -14.334 1.00 74.34 C ATOM 250 O GLU A 19 6.169 -22.348 -13.234 1.00 74.51 O ATOM 251 CB GLU A 19 8.566 -24.190 -14.538 1.00 4.52 C ATOM 252 CG GLU A 19 8.432 -25.110 -15.740 1.00 3.45 C ATOM 253 CD GLU A 19 8.079 -26.532 -15.349 1.00 41.40 C ATOM 254 OE1 GLU A 19 7.005 -26.732 -14.745 1.00 31.21 O ATOM 255 OE2 GLU A 19 8.878 -27.444 -15.648 1.00 73.03 O ATOM 0 H GLU A 19 9.481 -22.174 -13.448 1.00 21.50 H new ATOM 0 HA GLU A 19 8.023 -22.555 -15.822 1.00 12.31 H new ATOM 0 HB2 GLU A 19 9.621 -24.087 -14.286 1.00 4.52 H new ATOM 0 HB3 GLU A 19 8.077 -24.653 -13.681 1.00 4.52 H new ATOM 0 HG2 GLU A 19 7.664 -24.720 -16.408 1.00 3.45 H new ATOM 0 HG3 GLU A 19 9.369 -25.112 -16.298 1.00 3.45 H new ATOM 262 N CYS A 20 5.634 -23.275 -15.213 1.00 62.53 N ATOM 263 CA CYS A 20 4.205 -23.322 -14.930 1.00 72.15 C ATOM 264 C CYS A 20 3.564 -24.553 -15.566 1.00 44.31 C ATOM 265 O CYS A 20 4.091 -25.113 -16.528 1.00 3.24 O ATOM 266 CB CYS A 20 3.520 -22.054 -15.445 1.00 23.22 C ATOM 267 SG CYS A 20 3.974 -21.604 -17.151 1.00 31.12 S ATOM 0 H CYS A 20 5.895 -23.643 -16.128 1.00 62.53 H new ATOM 0 HA CYS A 20 4.076 -23.384 -13.849 1.00 72.15 H new ATOM 0 HB2 CYS A 20 2.440 -22.190 -15.392 1.00 23.22 H new ATOM 0 HB3 CYS A 20 3.770 -21.225 -14.783 1.00 23.22 H new ATOM 272 N ASP A 21 2.425 -24.967 -15.022 1.00 65.35 N ATOM 273 CA ASP A 21 1.712 -26.130 -15.537 1.00 33.55 C ATOM 274 C ASP A 21 0.521 -25.704 -16.390 1.00 20.15 C ATOM 275 O ASP A 21 -0.136 -24.704 -16.100 1.00 72.42 O ATOM 276 CB ASP A 21 1.238 -27.015 -14.383 1.00 35.53 C ATOM 277 CG ASP A 21 1.354 -28.493 -14.701 1.00 22.22 C ATOM 278 OD1 ASP A 21 2.473 -29.036 -14.593 1.00 23.32 O ATOM 279 OD2 ASP A 21 0.327 -29.106 -15.059 1.00 34.44 O ATOM 0 H ASP A 21 1.976 -24.515 -14.225 1.00 65.35 H new ATOM 0 HA ASP A 21 2.399 -26.699 -16.163 1.00 33.55 H new ATOM 0 HB2 ASP A 21 1.825 -26.791 -13.492 1.00 35.53 H new ATOM 0 HB3 ASP A 21 0.200 -26.777 -14.149 1.00 35.53 H new ATOM 284 N SER A 22 0.250 -26.469 -17.443 1.00 11.44 N ATOM 285 CA SER A 22 -0.859 -26.167 -18.341 1.00 25.32 C ATOM 286 C SER A 22 -0.702 -24.777 -18.950 1.00 20.23 C ATOM 287 O SER A 22 -1.676 -24.164 -19.385 1.00 20.35 O ATOM 288 CB SER A 22 -2.189 -26.262 -17.592 1.00 54.42 C ATOM 289 OG SER A 22 -3.285 -26.144 -18.483 1.00 51.31 O ATOM 0 H SER A 22 0.783 -27.302 -17.695 1.00 11.44 H new ATOM 0 HA SER A 22 -0.852 -26.900 -19.148 1.00 25.32 H new ATOM 0 HB2 SER A 22 -2.246 -27.214 -17.065 1.00 54.42 H new ATOM 0 HB3 SER A 22 -2.243 -25.476 -16.838 1.00 54.42 H new ATOM 0 HG SER A 22 -3.117 -25.413 -19.113 1.00 51.31 H new ATOM 295 N GLY A 23 0.533 -24.285 -18.977 1.00 22.43 N ATOM 296 CA GLY A 23 0.796 -22.971 -19.534 1.00 23.34 C ATOM 297 C GLY A 23 0.002 -21.880 -18.844 1.00 2.30 C ATOM 298 O GLY A 23 -0.224 -20.814 -19.415 1.00 41.50 O ATOM 0 H GLY A 23 1.356 -24.773 -18.623 1.00 22.43 H new ATOM 0 HA2 GLY A 23 1.860 -22.750 -19.450 1.00 23.34 H new ATOM 0 HA3 GLY A 23 0.554 -22.975 -20.597 1.00 23.34 H new ATOM 302 N GLU A 24 -0.423 -22.147 -17.613 1.00 73.12 N ATOM 303 CA GLU A 24 -1.199 -21.179 -16.847 1.00 30.02 C ATOM 304 C GLU A 24 -0.301 -20.393 -15.896 1.00 51.51 C ATOM 305 O GLU A 24 0.458 -20.972 -15.118 1.00 74.14 O ATOM 306 CB GLU A 24 -2.301 -21.887 -16.056 1.00 54.21 C ATOM 307 CG GLU A 24 -3.430 -20.965 -15.626 1.00 4.44 C ATOM 308 CD GLU A 24 -4.550 -21.704 -14.920 1.00 51.40 C ATOM 309 OE1 GLU A 24 -5.324 -22.404 -15.606 1.00 3.04 O ATOM 310 OE2 GLU A 24 -4.653 -21.581 -13.681 1.00 63.23 O ATOM 0 H GLU A 24 -0.243 -23.025 -17.125 1.00 73.12 H new ATOM 0 HA GLU A 24 -1.656 -20.481 -17.549 1.00 30.02 H new ATOM 0 HB2 GLU A 24 -2.713 -22.693 -16.664 1.00 54.21 H new ATOM 0 HB3 GLU A 24 -1.862 -22.348 -15.171 1.00 54.21 H new ATOM 0 HG2 GLU A 24 -3.033 -20.196 -14.964 1.00 4.44 H new ATOM 0 HG3 GLU A 24 -3.832 -20.455 -16.502 1.00 4.44 H new ATOM 317 N CYS A 25 -0.392 -19.069 -15.965 1.00 14.31 N ATOM 318 CA CYS A 25 0.411 -18.201 -15.112 1.00 41.14 C ATOM 319 C CYS A 25 -0.444 -17.574 -14.014 1.00 65.53 C ATOM 320 O CYS A 25 -1.671 -17.546 -14.108 1.00 31.14 O ATOM 321 CB CYS A 25 1.074 -17.103 -15.947 1.00 32.02 C ATOM 322 SG CYS A 25 2.760 -17.508 -16.504 1.00 22.40 S ATOM 0 H CYS A 25 -1.014 -18.574 -16.603 1.00 14.31 H new ATOM 0 HA CYS A 25 1.184 -18.809 -14.643 1.00 41.14 H new ATOM 0 HB2 CYS A 25 0.453 -16.901 -16.820 1.00 32.02 H new ATOM 0 HB3 CYS A 25 1.107 -16.185 -15.360 1.00 32.02 H new ATOM 327 N CYS A 26 0.214 -17.073 -12.974 1.00 41.02 N ATOM 328 CA CYS A 26 -0.483 -16.447 -11.858 1.00 14.24 C ATOM 329 C CYS A 26 -1.436 -15.361 -12.351 1.00 21.40 C ATOM 330 O CYS A 26 -1.394 -14.969 -13.516 1.00 42.35 O ATOM 331 CB CYS A 26 0.522 -15.849 -10.872 1.00 2.41 C ATOM 332 SG CYS A 26 0.123 -16.159 -9.122 1.00 30.42 S ATOM 0 H CYS A 26 1.230 -17.089 -12.881 1.00 41.02 H new ATOM 0 HA CYS A 26 -1.067 -17.215 -11.351 1.00 14.24 H new ATOM 0 HB2 CYS A 26 1.510 -16.256 -11.086 1.00 2.41 H new ATOM 0 HB3 CYS A 26 0.578 -14.773 -11.035 1.00 2.41 H new ATOM 337 N GLN A 27 -2.293 -14.882 -11.455 1.00 43.11 N ATOM 338 CA GLN A 27 -3.255 -13.843 -11.800 1.00 15.53 C ATOM 339 C GLN A 27 -2.552 -12.616 -12.371 1.00 5.04 C ATOM 340 O GLN A 27 -2.768 -12.243 -13.524 1.00 65.40 O ATOM 341 CB GLN A 27 -4.075 -13.449 -10.569 1.00 43.45 C ATOM 342 CG GLN A 27 -4.725 -14.630 -9.868 1.00 13.10 C ATOM 343 CD GLN A 27 -5.854 -14.212 -8.946 1.00 41.11 C ATOM 344 OE1 GLN A 27 -5.803 -13.150 -8.325 1.00 42.34 O ATOM 345 NE2 GLN A 27 -6.882 -15.047 -8.852 1.00 22.32 N ATOM 0 H GLN A 27 -2.340 -15.197 -10.486 1.00 43.11 H new ATOM 0 HA GLN A 27 -3.924 -14.242 -12.562 1.00 15.53 H new ATOM 0 HB2 GLN A 27 -3.428 -12.929 -9.863 1.00 43.45 H new ATOM 0 HB3 GLN A 27 -4.850 -12.744 -10.869 1.00 43.45 H new ATOM 0 HG2 GLN A 27 -5.109 -15.325 -10.615 1.00 13.10 H new ATOM 0 HG3 GLN A 27 -3.971 -15.166 -9.292 1.00 13.10 H new ATOM 0 HE21 GLN A 27 -6.883 -15.917 -9.385 1.00 22.32 H new ATOM 0 HE22 GLN A 27 -7.671 -14.819 -8.247 1.00 22.32 H new ATOM 354 N LYS A 28 -1.708 -11.991 -11.556 1.00 34.13 N ATOM 355 CA LYS A 28 -0.971 -10.806 -11.979 1.00 30.54 C ATOM 356 C LYS A 28 0.324 -10.660 -11.186 1.00 61.01 C ATOM 357 O LYS A 28 0.525 -11.337 -10.178 1.00 15.30 O ATOM 358 CB LYS A 28 -1.833 -9.554 -11.803 1.00 71.32 C ATOM 359 CG LYS A 28 -2.715 -9.250 -13.002 1.00 33.44 C ATOM 360 CD LYS A 28 -3.428 -7.918 -12.846 1.00 11.53 C ATOM 361 CE LYS A 28 -4.344 -7.914 -11.631 1.00 41.13 C ATOM 362 NZ LYS A 28 -5.079 -6.626 -11.494 1.00 45.24 N ATOM 0 H LYS A 28 -1.518 -12.286 -10.598 1.00 34.13 H new ATOM 0 HA LYS A 28 -0.720 -10.921 -13.033 1.00 30.54 H new ATOM 0 HB2 LYS A 28 -2.462 -9.677 -10.921 1.00 71.32 H new ATOM 0 HB3 LYS A 28 -1.183 -8.699 -11.614 1.00 71.32 H new ATOM 0 HG2 LYS A 28 -2.108 -9.235 -13.907 1.00 33.44 H new ATOM 0 HG3 LYS A 28 -3.450 -10.045 -13.125 1.00 33.44 H new ATOM 0 HD2 LYS A 28 -2.692 -7.119 -12.751 1.00 11.53 H new ATOM 0 HD3 LYS A 28 -4.011 -7.709 -13.743 1.00 11.53 H new ATOM 0 HE2 LYS A 28 -5.059 -8.733 -11.712 1.00 41.13 H new ATOM 0 HE3 LYS A 28 -3.755 -8.093 -10.732 1.00 41.13 H new ATOM 0 HZ1 LYS A 28 -5.692 -6.664 -10.655 1.00 45.24 H new ATOM 0 HZ2 LYS A 28 -4.398 -5.847 -11.391 1.00 45.24 H new ATOM 0 HZ3 LYS A 28 -5.661 -6.467 -12.341 1.00 45.24 H new ATOM 376 N GLN A 29 1.198 -9.772 -11.648 1.00 41.23 N ATOM 377 CA GLN A 29 2.473 -9.537 -10.981 1.00 42.01 C ATOM 378 C GLN A 29 2.858 -8.063 -11.046 1.00 0.42 C ATOM 379 O GLN A 29 2.706 -7.416 -12.082 1.00 52.14 O ATOM 380 CB GLN A 29 3.571 -10.391 -11.618 1.00 32.24 C ATOM 381 CG GLN A 29 4.939 -10.193 -10.986 1.00 3.10 C ATOM 382 CD GLN A 29 5.795 -11.443 -11.044 1.00 4.31 C ATOM 383 OE1 GLN A 29 5.334 -12.507 -11.457 1.00 14.13 O ATOM 384 NE2 GLN A 29 7.051 -11.320 -10.630 1.00 21.13 N ATOM 0 H GLN A 29 1.047 -9.204 -12.481 1.00 41.23 H new ATOM 0 HA GLN A 29 2.364 -9.820 -9.934 1.00 42.01 H new ATOM 0 HB2 GLN A 29 3.293 -11.442 -11.541 1.00 32.24 H new ATOM 0 HB3 GLN A 29 3.633 -10.155 -12.680 1.00 32.24 H new ATOM 0 HG2 GLN A 29 5.456 -9.379 -11.495 1.00 3.10 H new ATOM 0 HG3 GLN A 29 4.814 -9.890 -9.946 1.00 3.10 H new ATOM 0 HE21 GLN A 29 7.392 -10.419 -10.295 1.00 21.13 H new ATOM 0 HE22 GLN A 29 7.675 -12.127 -10.647 1.00 21.13 H new ATOM 393 N TYR A 30 3.357 -7.537 -9.932 1.00 75.23 N ATOM 394 CA TYR A 30 3.761 -6.138 -9.862 1.00 33.03 C ATOM 395 C TYR A 30 5.085 -5.916 -10.586 1.00 71.32 C ATOM 396 O TYR A 30 6.153 -6.244 -10.067 1.00 51.40 O ATOM 397 CB TYR A 30 3.884 -5.694 -8.403 1.00 51.02 C ATOM 398 CG TYR A 30 3.830 -4.194 -8.220 1.00 73.12 C ATOM 399 CD1 TYR A 30 2.764 -3.452 -8.716 1.00 64.31 C ATOM 400 CD2 TYR A 30 4.844 -3.519 -7.553 1.00 13.54 C ATOM 401 CE1 TYR A 30 2.711 -2.082 -8.552 1.00 52.40 C ATOM 402 CE2 TYR A 30 4.798 -2.148 -7.383 1.00 34.44 C ATOM 403 CZ TYR A 30 3.729 -1.434 -7.884 1.00 64.42 C ATOM 404 OH TYR A 30 3.681 -0.069 -7.718 1.00 74.32 O ATOM 0 H TYR A 30 3.491 -8.059 -9.066 1.00 75.23 H new ATOM 0 HA TYR A 30 2.994 -5.540 -10.354 1.00 33.03 H new ATOM 0 HB2 TYR A 30 3.082 -6.151 -7.824 1.00 51.02 H new ATOM 0 HB3 TYR A 30 4.824 -6.068 -7.996 1.00 51.02 H new ATOM 0 HD1 TYR A 30 1.964 -3.956 -9.238 1.00 64.31 H new ATOM 0 HD2 TYR A 30 5.683 -4.075 -7.160 1.00 13.54 H new ATOM 0 HE1 TYR A 30 1.876 -1.520 -8.945 1.00 52.40 H new ATOM 0 HE2 TYR A 30 5.594 -1.639 -6.861 1.00 34.44 H new ATOM 0 HH TYR A 30 4.474 0.229 -7.226 1.00 74.32 H new ATOM 414 N LEU A 31 5.007 -5.357 -11.789 1.00 21.42 N ATOM 415 CA LEU A 31 6.199 -5.090 -12.587 1.00 12.14 C ATOM 416 C LEU A 31 6.203 -3.651 -13.093 1.00 63.22 C ATOM 417 O LEU A 31 5.186 -3.147 -13.569 1.00 31.14 O ATOM 418 CB LEU A 31 6.274 -6.059 -13.768 1.00 53.20 C ATOM 419 CG LEU A 31 6.511 -7.528 -13.417 1.00 74.11 C ATOM 420 CD1 LEU A 31 5.884 -8.435 -14.465 1.00 45.12 C ATOM 421 CD2 LEU A 31 8.000 -7.811 -13.285 1.00 71.51 C ATOM 0 H LEU A 31 4.131 -5.080 -12.233 1.00 21.42 H new ATOM 0 HA LEU A 31 7.073 -5.235 -11.951 1.00 12.14 H new ATOM 0 HB2 LEU A 31 5.344 -5.986 -14.331 1.00 53.20 H new ATOM 0 HB3 LEU A 31 7.075 -5.731 -14.431 1.00 53.20 H new ATOM 0 HG LEU A 31 6.036 -7.734 -12.458 1.00 74.11 H new ATOM 0 HD11 LEU A 31 6.063 -9.477 -14.199 1.00 45.12 H new ATOM 0 HD12 LEU A 31 4.811 -8.251 -14.510 1.00 45.12 H new ATOM 0 HD13 LEU A 31 6.329 -8.228 -15.438 1.00 45.12 H new ATOM 0 HD21 LEU A 31 8.150 -8.861 -13.035 1.00 71.51 H new ATOM 0 HD22 LEU A 31 8.498 -7.588 -14.229 1.00 71.51 H new ATOM 0 HD23 LEU A 31 8.421 -7.187 -12.497 1.00 71.51 H new ATOM 433 N TRP A 32 7.354 -2.997 -12.990 1.00 4.02 N ATOM 434 CA TRP A 32 7.492 -1.616 -13.440 1.00 33.34 C ATOM 435 C TRP A 32 6.507 -0.707 -12.713 1.00 2.30 C ATOM 436 O TRP A 32 5.896 0.173 -13.320 1.00 43.21 O ATOM 437 CB TRP A 32 7.269 -1.526 -14.950 1.00 42.12 C ATOM 438 CG TRP A 32 8.347 -2.192 -15.750 1.00 63.22 C ATOM 439 CD1 TRP A 32 8.750 -3.494 -15.659 1.00 31.00 C ATOM 440 CD2 TRP A 32 9.161 -1.588 -16.761 1.00 64.34 C ATOM 441 NE1 TRP A 32 9.765 -3.736 -16.553 1.00 3.24 N ATOM 442 CE2 TRP A 32 10.036 -2.583 -17.242 1.00 34.15 C ATOM 443 CE3 TRP A 32 9.236 -0.305 -17.310 1.00 34.14 C ATOM 444 CZ2 TRP A 32 10.971 -2.332 -18.242 1.00 3.15 C ATOM 445 CZ3 TRP A 32 10.165 -0.057 -18.302 1.00 30.33 C ATOM 446 CH2 TRP A 32 11.022 -1.067 -18.760 1.00 41.41 C ATOM 0 H TRP A 32 8.205 -3.400 -12.599 1.00 4.02 H new ATOM 0 HA TRP A 32 8.504 -1.283 -13.209 1.00 33.34 H new ATOM 0 HB2 TRP A 32 6.310 -1.981 -15.196 1.00 42.12 H new ATOM 0 HB3 TRP A 32 7.207 -0.477 -15.239 1.00 42.12 H new ATOM 0 HD1 TRP A 32 8.332 -4.226 -14.984 1.00 31.00 H new ATOM 0 HE1 TRP A 32 10.240 -4.629 -16.683 1.00 3.24 H new ATOM 0 HE3 TRP A 32 8.579 0.479 -16.965 1.00 34.14 H new ATOM 0 HZ2 TRP A 32 11.633 -3.108 -18.596 1.00 3.15 H new ATOM 0 HZ3 TRP A 32 10.232 0.932 -18.732 1.00 30.33 H new ATOM 0 HH2 TRP A 32 11.737 -0.842 -19.538 1.00 41.41 H new ATOM 457 N TYR A 33 6.358 -0.924 -11.411 1.00 41.20 N ATOM 458 CA TYR A 33 5.446 -0.124 -10.602 1.00 75.24 C ATOM 459 C TYR A 33 4.021 -0.212 -11.141 1.00 72.01 C ATOM 460 O TYR A 33 3.259 0.753 -11.076 1.00 71.15 O ATOM 461 CB TYR A 33 5.902 1.335 -10.573 1.00 4.32 C ATOM 462 CG TYR A 33 7.094 1.579 -9.675 1.00 22.43 C ATOM 463 CD1 TYR A 33 8.383 1.290 -10.105 1.00 64.13 C ATOM 464 CD2 TYR A 33 6.931 2.096 -8.396 1.00 3.13 C ATOM 465 CE1 TYR A 33 9.475 1.510 -9.288 1.00 65.22 C ATOM 466 CE2 TYR A 33 8.018 2.321 -7.572 1.00 75.44 C ATOM 467 CZ TYR A 33 9.287 2.026 -8.023 1.00 24.31 C ATOM 468 OH TYR A 33 10.372 2.247 -7.205 1.00 71.42 O ATOM 0 H TYR A 33 6.857 -1.647 -10.893 1.00 41.20 H new ATOM 0 HA TYR A 33 5.457 -0.521 -9.587 1.00 75.24 H new ATOM 0 HB2 TYR A 33 6.151 1.649 -11.587 1.00 4.32 H new ATOM 0 HB3 TYR A 33 5.073 1.960 -10.240 1.00 4.32 H new ATOM 0 HD1 TYR A 33 8.534 0.886 -11.095 1.00 64.13 H new ATOM 0 HD2 TYR A 33 5.938 2.326 -8.039 1.00 3.13 H new ATOM 0 HE1 TYR A 33 10.470 1.279 -9.638 1.00 65.22 H new ATOM 0 HE2 TYR A 33 7.874 2.725 -6.581 1.00 75.44 H new ATOM 0 HH TYR A 33 10.067 2.614 -6.349 1.00 71.42 H new ATOM 478 N LYS A 34 3.667 -1.377 -11.673 1.00 22.34 N ATOM 479 CA LYS A 34 2.334 -1.595 -12.222 1.00 21.34 C ATOM 480 C LYS A 34 2.009 -3.084 -12.286 1.00 30.20 C ATOM 481 O LYS A 34 2.847 -3.895 -12.680 1.00 72.34 O ATOM 482 CB LYS A 34 2.228 -0.978 -13.618 1.00 62.51 C ATOM 483 CG LYS A 34 1.841 0.490 -13.607 1.00 3.34 C ATOM 484 CD LYS A 34 1.368 0.953 -14.974 1.00 73.12 C ATOM 485 CE LYS A 34 2.533 1.389 -15.849 1.00 53.43 C ATOM 486 NZ LYS A 34 3.156 2.649 -15.356 1.00 32.43 N ATOM 0 H LYS A 34 4.286 -2.186 -11.736 1.00 22.34 H new ATOM 0 HA LYS A 34 1.613 -1.112 -11.563 1.00 21.34 H new ATOM 0 HB2 LYS A 34 3.185 -1.089 -14.128 1.00 62.51 H new ATOM 0 HB3 LYS A 34 1.491 -1.535 -14.197 1.00 62.51 H new ATOM 0 HG2 LYS A 34 1.051 0.653 -12.873 1.00 3.34 H new ATOM 0 HG3 LYS A 34 2.696 1.090 -13.294 1.00 3.34 H new ATOM 0 HD2 LYS A 34 0.825 0.145 -15.465 1.00 73.12 H new ATOM 0 HD3 LYS A 34 0.669 1.782 -14.857 1.00 73.12 H new ATOM 0 HE2 LYS A 34 3.283 0.599 -15.875 1.00 53.43 H new ATOM 0 HE3 LYS A 34 2.185 1.532 -16.872 1.00 53.43 H new ATOM 0 HZ1 LYS A 34 3.683 3.102 -16.130 1.00 32.43 H new ATOM 0 HZ2 LYS A 34 2.414 3.294 -15.018 1.00 32.43 H new ATOM 0 HZ3 LYS A 34 3.807 2.432 -14.575 1.00 32.43 H new ATOM 500 N TRP A 35 0.789 -3.436 -11.898 1.00 14.43 N ATOM 501 CA TRP A 35 0.353 -4.828 -11.913 1.00 50.52 C ATOM 502 C TRP A 35 0.080 -5.297 -13.338 1.00 45.20 C ATOM 503 O TRP A 35 -0.916 -4.910 -13.949 1.00 31.13 O ATOM 504 CB TRP A 35 -0.903 -5.000 -11.057 1.00 41.13 C ATOM 505 CG TRP A 35 -0.649 -4.832 -9.590 1.00 12.23 C ATOM 506 CD1 TRP A 35 -0.802 -3.689 -8.857 1.00 71.42 C ATOM 507 CD2 TRP A 35 -0.196 -5.838 -8.678 1.00 0.04 C ATOM 508 NE1 TRP A 35 -0.471 -3.925 -7.544 1.00 53.25 N ATOM 509 CE2 TRP A 35 -0.097 -5.235 -7.408 1.00 70.42 C ATOM 510 CE3 TRP A 35 0.134 -7.190 -8.809 1.00 52.40 C ATOM 511 CZ2 TRP A 35 0.319 -5.939 -6.281 1.00 71.00 C ATOM 512 CZ3 TRP A 35 0.547 -7.886 -7.689 1.00 73.35 C ATOM 513 CH2 TRP A 35 0.636 -7.261 -6.439 1.00 13.13 C ATOM 0 H TRP A 35 0.084 -2.777 -11.569 1.00 14.43 H new ATOM 0 HA TRP A 35 1.154 -5.438 -11.496 1.00 50.52 H new ATOM 0 HB2 TRP A 35 -1.652 -4.275 -11.374 1.00 41.13 H new ATOM 0 HB3 TRP A 35 -1.322 -5.990 -11.235 1.00 41.13 H new ATOM 0 HD1 TRP A 35 -1.134 -2.740 -9.251 1.00 71.42 H new ATOM 0 HE1 TRP A 35 -0.499 -3.236 -6.793 1.00 53.25 H new ATOM 0 HE3 TRP A 35 0.067 -7.682 -9.768 1.00 52.40 H new ATOM 0 HZ2 TRP A 35 0.389 -5.459 -5.316 1.00 71.00 H new ATOM 0 HZ3 TRP A 35 0.806 -8.931 -7.779 1.00 73.35 H new ATOM 0 HH2 TRP A 35 0.961 -7.833 -5.583 1.00 13.13 H new ATOM 524 N ARG A 36 0.972 -6.132 -13.862 1.00 75.01 N ATOM 525 CA ARG A 36 0.827 -6.653 -15.216 1.00 55.10 C ATOM 526 C ARG A 36 0.620 -8.165 -15.198 1.00 13.43 C ATOM 527 O ARG A 36 1.038 -8.862 -14.273 1.00 50.03 O ATOM 528 CB ARG A 36 2.059 -6.306 -16.053 1.00 71.14 C ATOM 529 CG ARG A 36 2.567 -4.891 -15.832 1.00 41.21 C ATOM 530 CD ARG A 36 3.729 -4.565 -16.757 1.00 62.22 C ATOM 531 NE ARG A 36 4.105 -3.156 -16.688 1.00 44.31 N ATOM 532 CZ ARG A 36 4.815 -2.538 -17.626 1.00 14.40 C ATOM 533 NH1 ARG A 36 5.222 -3.201 -18.699 1.00 72.21 N ATOM 534 NH2 ARG A 36 5.117 -1.253 -17.492 1.00 3.35 N ATOM 0 H ARG A 36 1.802 -6.462 -13.370 1.00 75.01 H new ATOM 0 HA ARG A 36 -0.051 -6.189 -15.665 1.00 55.10 H new ATOM 0 HB2 ARG A 36 2.857 -7.010 -15.818 1.00 71.14 H new ATOM 0 HB3 ARG A 36 1.819 -6.436 -17.108 1.00 71.14 H new ATOM 0 HG2 ARG A 36 1.757 -4.182 -16.001 1.00 41.21 H new ATOM 0 HG3 ARG A 36 2.882 -4.774 -14.795 1.00 41.21 H new ATOM 0 HD2 ARG A 36 4.587 -5.183 -16.492 1.00 62.22 H new ATOM 0 HD3 ARG A 36 3.458 -4.818 -17.782 1.00 62.22 H new ATOM 0 HE ARG A 36 3.806 -2.617 -15.875 1.00 44.31 H new ATOM 0 HH11 ARG A 36 4.990 -4.189 -18.807 1.00 72.21 H new ATOM 0 HH12 ARG A 36 5.767 -2.724 -19.417 1.00 72.21 H new ATOM 0 HH21 ARG A 36 4.804 -0.739 -16.669 1.00 3.35 H new ATOM 0 HH22 ARG A 36 5.662 -0.779 -18.212 1.00 3.35 H new ATOM 548 N PRO A 37 -0.041 -8.684 -16.243 1.00 35.44 N ATOM 549 CA PRO A 37 -0.319 -10.118 -16.370 1.00 61.10 C ATOM 550 C PRO A 37 0.943 -10.931 -16.639 1.00 32.12 C ATOM 551 O PRO A 37 2.027 -10.374 -16.816 1.00 51.31 O ATOM 552 CB PRO A 37 -1.267 -10.191 -17.569 1.00 54.33 C ATOM 553 CG PRO A 37 -0.957 -8.974 -18.372 1.00 33.34 C ATOM 554 CD PRO A 37 -0.569 -7.912 -17.380 1.00 63.44 C ATOM 0 HA PRO A 37 -0.736 -10.535 -15.453 1.00 61.10 H new ATOM 0 HB2 PRO A 37 -1.103 -11.100 -18.148 1.00 54.33 H new ATOM 0 HB3 PRO A 37 -2.309 -10.200 -17.250 1.00 54.33 H new ATOM 0 HG2 PRO A 37 -0.147 -9.166 -19.075 1.00 33.34 H new ATOM 0 HG3 PRO A 37 -1.821 -8.663 -18.959 1.00 33.34 H new ATOM 0 HD2 PRO A 37 0.181 -7.235 -17.789 1.00 63.44 H new ATOM 0 HD3 PRO A 37 -1.424 -7.302 -17.089 1.00 63.44 H new ATOM 562 N LEU A 38 0.795 -12.251 -16.668 1.00 44.02 N ATOM 563 CA LEU A 38 1.924 -13.142 -16.916 1.00 51.53 C ATOM 564 C LEU A 38 1.560 -14.209 -17.943 1.00 51.24 C ATOM 565 O LEU A 38 0.408 -14.634 -18.030 1.00 13.02 O ATOM 566 CB LEU A 38 2.372 -13.804 -15.612 1.00 63.15 C ATOM 567 CG LEU A 38 3.050 -12.888 -14.592 1.00 73.15 C ATOM 568 CD1 LEU A 38 3.478 -13.679 -13.366 1.00 71.22 C ATOM 569 CD2 LEU A 38 4.244 -12.184 -15.219 1.00 3.31 C ATOM 0 H LEU A 38 -0.095 -12.728 -16.523 1.00 44.02 H new ATOM 0 HA LEU A 38 2.745 -12.546 -17.314 1.00 51.53 H new ATOM 0 HB2 LEU A 38 1.500 -14.257 -15.140 1.00 63.15 H new ATOM 0 HB3 LEU A 38 3.059 -14.614 -15.857 1.00 63.15 H new ATOM 0 HG LEU A 38 2.332 -12.131 -14.277 1.00 73.15 H new ATOM 0 HD11 LEU A 38 3.958 -13.011 -12.651 1.00 71.22 H new ATOM 0 HD12 LEU A 38 2.603 -14.136 -12.904 1.00 71.22 H new ATOM 0 HD13 LEU A 38 4.180 -14.458 -13.663 1.00 71.22 H new ATOM 0 HD21 LEU A 38 4.714 -11.536 -14.479 1.00 3.31 H new ATOM 0 HD22 LEU A 38 4.965 -12.926 -15.562 1.00 3.31 H new ATOM 0 HD23 LEU A 38 3.909 -11.584 -16.066 1.00 3.31 H new ATOM 581 N ASP A 39 2.550 -14.639 -18.718 1.00 54.21 N ATOM 582 CA ASP A 39 2.335 -15.659 -19.737 1.00 74.43 C ATOM 583 C ASP A 39 3.599 -16.485 -19.955 1.00 50.43 C ATOM 584 O ASP A 39 4.700 -15.941 -20.049 1.00 12.44 O ATOM 585 CB ASP A 39 1.900 -15.013 -21.053 1.00 55.33 C ATOM 586 CG ASP A 39 1.038 -15.934 -21.894 1.00 54.10 C ATOM 587 OD1 ASP A 39 0.738 -17.054 -21.430 1.00 65.41 O ATOM 588 OD2 ASP A 39 0.661 -15.534 -23.015 1.00 64.14 O ATOM 0 H ASP A 39 3.509 -14.297 -18.660 1.00 54.21 H new ATOM 0 HA ASP A 39 1.544 -16.323 -19.389 1.00 74.43 H new ATOM 0 HB2 ASP A 39 1.348 -14.098 -20.840 1.00 55.33 H new ATOM 0 HB3 ASP A 39 2.784 -14.727 -21.623 1.00 55.33 H new ATOM 593 N CYS A 40 3.434 -17.801 -20.035 1.00 1.34 N ATOM 594 CA CYS A 40 4.561 -18.702 -20.240 1.00 23.12 C ATOM 595 C CYS A 40 5.161 -18.515 -21.631 1.00 31.54 C ATOM 596 O CYS A 40 4.550 -18.881 -22.635 1.00 64.21 O ATOM 597 CB CYS A 40 4.120 -20.155 -20.054 1.00 32.14 C ATOM 598 SG CYS A 40 3.156 -20.451 -18.536 1.00 53.34 S ATOM 0 H CYS A 40 2.530 -18.267 -19.961 1.00 1.34 H new ATOM 0 HA CYS A 40 5.324 -18.463 -19.499 1.00 23.12 H new ATOM 0 HB2 CYS A 40 3.523 -20.455 -20.915 1.00 32.14 H new ATOM 0 HB3 CYS A 40 5.004 -20.793 -20.041 1.00 32.14 H new ATOM 603 N ARG A 41 6.360 -17.944 -21.680 1.00 71.31 N ATOM 604 CA ARG A 41 7.042 -17.708 -22.947 1.00 31.11 C ATOM 605 C ARG A 41 8.251 -18.628 -23.093 1.00 51.51 C ATOM 606 O ARG A 41 8.965 -18.890 -22.125 1.00 63.22 O ATOM 607 CB ARG A 41 7.484 -16.247 -23.048 1.00 13.01 C ATOM 608 CG ARG A 41 6.443 -15.338 -23.681 1.00 34.31 C ATOM 609 CD ARG A 41 6.500 -15.399 -25.199 1.00 54.13 C ATOM 610 NE ARG A 41 7.427 -14.415 -25.752 1.00 21.41 N ATOM 611 CZ ARG A 41 7.396 -14.004 -27.015 1.00 20.43 C ATOM 612 NH1 ARG A 41 6.488 -14.489 -27.851 1.00 25.10 N ATOM 613 NH2 ARG A 41 8.274 -13.106 -27.443 1.00 72.32 N ATOM 0 H ARG A 41 6.879 -17.636 -20.858 1.00 71.31 H new ATOM 0 HA ARG A 41 6.342 -17.925 -23.754 1.00 31.11 H new ATOM 0 HB2 ARG A 41 7.718 -15.877 -22.050 1.00 13.01 H new ATOM 0 HB3 ARG A 41 8.403 -16.194 -23.631 1.00 13.01 H new ATOM 0 HG2 ARG A 41 5.449 -15.629 -23.341 1.00 34.31 H new ATOM 0 HG3 ARG A 41 6.605 -14.312 -23.351 1.00 34.31 H new ATOM 0 HD2 ARG A 41 6.804 -16.398 -25.510 1.00 54.13 H new ATOM 0 HD3 ARG A 41 5.504 -15.227 -25.606 1.00 54.13 H new ATOM 0 HE ARG A 41 8.137 -14.022 -25.135 1.00 21.41 H new ATOM 0 HH11 ARG A 41 5.811 -15.179 -27.525 1.00 25.10 H new ATOM 0 HH12 ARG A 41 6.466 -14.172 -28.820 1.00 25.10 H new ATOM 0 HH21 ARG A 41 8.973 -12.731 -26.802 1.00 72.32 H new ATOM 0 HH22 ARG A 41 8.250 -12.791 -28.413 1.00 72.32 H new ATOM 627 N CYS A 42 8.474 -19.114 -24.309 1.00 72.23 N ATOM 628 CA CYS A 42 9.595 -20.005 -24.583 1.00 72.14 C ATOM 629 C CYS A 42 10.642 -19.311 -25.450 1.00 32.21 C ATOM 630 O CYS A 42 10.436 -19.105 -26.647 1.00 33.03 O ATOM 631 CB CYS A 42 9.104 -21.277 -25.277 1.00 64.43 C ATOM 632 SG CYS A 42 7.660 -22.049 -24.480 1.00 72.52 S ATOM 0 H CYS A 42 7.893 -18.906 -25.121 1.00 72.23 H new ATOM 0 HA CYS A 42 10.056 -20.272 -23.632 1.00 72.14 H new ATOM 0 HB2 CYS A 42 8.851 -21.040 -26.310 1.00 64.43 H new ATOM 0 HB3 CYS A 42 9.919 -22.000 -25.306 1.00 64.43 H new ATOM 758 N LYS A 51 13.693 -23.182 -22.291 1.00 74.11 N ATOM 759 CA LYS A 51 12.764 -23.435 -21.196 1.00 11.42 C ATOM 760 C LYS A 51 11.663 -22.379 -21.161 1.00 63.14 C ATOM 761 O LYS A 51 11.936 -21.181 -21.239 1.00 54.34 O ATOM 762 CB LYS A 51 13.511 -23.452 -19.860 1.00 52.32 C ATOM 763 CG LYS A 51 12.619 -23.753 -18.668 1.00 72.14 C ATOM 764 CD LYS A 51 12.619 -25.235 -18.332 1.00 43.11 C ATOM 765 CE LYS A 51 13.764 -25.594 -17.397 1.00 43.04 C ATOM 766 NZ LYS A 51 13.724 -27.028 -16.997 1.00 3.33 N ATOM 0 HA LYS A 51 12.304 -24.409 -21.361 1.00 11.42 H new ATOM 0 HB2 LYS A 51 14.305 -24.198 -19.907 1.00 52.32 H new ATOM 0 HB3 LYS A 51 13.991 -22.485 -19.709 1.00 52.32 H new ATOM 0 HG2 LYS A 51 12.960 -23.183 -17.804 1.00 72.14 H new ATOM 0 HG3 LYS A 51 11.601 -23.428 -18.883 1.00 72.14 H new ATOM 0 HD2 LYS A 51 11.670 -25.504 -17.867 1.00 43.11 H new ATOM 0 HD3 LYS A 51 12.701 -25.817 -19.250 1.00 43.11 H new ATOM 0 HE2 LYS A 51 14.714 -25.380 -17.887 1.00 43.04 H new ATOM 0 HE3 LYS A 51 13.716 -24.967 -16.507 1.00 43.04 H new ATOM 0 HZ1 LYS A 51 14.520 -27.233 -16.360 1.00 3.33 H new ATOM 0 HZ2 LYS A 51 12.829 -27.227 -16.507 1.00 3.33 H new ATOM 0 HZ3 LYS A 51 13.795 -27.627 -17.844 1.00 3.33 H new ATOM 780 N CYS A 52 10.419 -22.831 -21.043 1.00 25.42 N ATOM 781 CA CYS A 52 9.277 -21.927 -20.997 1.00 3.41 C ATOM 782 C CYS A 52 8.996 -21.478 -19.566 1.00 32.23 C ATOM 783 O CYS A 52 8.888 -22.300 -18.656 1.00 21.33 O ATOM 784 CB CYS A 52 8.038 -22.606 -21.583 1.00 41.22 C ATOM 785 SG CYS A 52 8.321 -23.406 -23.195 1.00 64.00 S ATOM 0 H CYS A 52 10.176 -23.820 -20.977 1.00 25.42 H new ATOM 0 HA CYS A 52 9.517 -21.048 -21.594 1.00 3.41 H new ATOM 0 HB2 CYS A 52 7.678 -23.354 -20.876 1.00 41.22 H new ATOM 0 HB3 CYS A 52 7.247 -21.864 -21.692 1.00 41.22 H new ATOM 790 N VAL A 53 8.877 -20.168 -19.374 1.00 64.03 N ATOM 791 CA VAL A 53 8.607 -19.609 -18.055 1.00 22.50 C ATOM 792 C VAL A 53 7.713 -18.378 -18.152 1.00 64.20 C ATOM 793 O VAL A 53 7.577 -17.779 -19.219 1.00 73.21 O ATOM 794 CB VAL A 53 9.911 -19.228 -17.329 1.00 40.12 C ATOM 795 CG1 VAL A 53 10.698 -20.474 -16.953 1.00 74.34 C ATOM 796 CG2 VAL A 53 10.749 -18.299 -18.194 1.00 44.12 C ATOM 0 H VAL A 53 8.963 -19.474 -20.116 1.00 64.03 H new ATOM 0 HA VAL A 53 8.094 -20.382 -17.483 1.00 22.50 H new ATOM 0 HB VAL A 53 9.654 -18.700 -16.411 1.00 40.12 H new ATOM 0 HG11 VAL A 53 11.616 -20.184 -16.441 1.00 74.34 H new ATOM 0 HG12 VAL A 53 10.096 -21.099 -16.293 1.00 74.34 H new ATOM 0 HG13 VAL A 53 10.947 -21.033 -17.855 1.00 74.34 H new ATOM 0 HG21 VAL A 53 11.667 -18.040 -17.666 1.00 44.12 H new ATOM 0 HG22 VAL A 53 10.998 -18.799 -19.130 1.00 44.12 H new ATOM 0 HG23 VAL A 53 10.184 -17.392 -18.407 1.00 44.12 H new ATOM 806 N CYS A 54 7.106 -18.005 -17.031 1.00 3.35 N ATOM 807 CA CYS A 54 6.225 -16.844 -16.987 1.00 72.45 C ATOM 808 C CYS A 54 6.992 -15.566 -17.313 1.00 21.04 C ATOM 809 O CYS A 54 8.076 -15.328 -16.779 1.00 53.51 O ATOM 810 CB CYS A 54 5.573 -16.724 -15.609 1.00 33.13 C ATOM 811 SG CYS A 54 4.263 -17.951 -15.296 1.00 55.43 S ATOM 0 H CYS A 54 7.208 -18.490 -16.140 1.00 3.35 H new ATOM 0 HA CYS A 54 5.447 -16.981 -17.738 1.00 72.45 H new ATOM 0 HB2 CYS A 54 6.343 -16.827 -14.844 1.00 33.13 H new ATOM 0 HB3 CYS A 54 5.152 -15.724 -15.504 1.00 33.13 H new ATOM 816 N ARG A 55 6.422 -14.748 -18.191 1.00 0.40 N ATOM 817 CA ARG A 55 7.052 -13.494 -18.588 1.00 62.32 C ATOM 818 C ARG A 55 6.015 -12.383 -18.723 1.00 61.34 C ATOM 819 O ARG A 55 4.821 -12.649 -18.866 1.00 44.34 O ATOM 820 CB ARG A 55 7.801 -13.672 -19.911 1.00 15.24 C ATOM 821 CG ARG A 55 9.049 -14.530 -19.793 1.00 63.33 C ATOM 822 CD ARG A 55 10.058 -13.919 -18.834 1.00 13.45 C ATOM 823 NE ARG A 55 11.417 -14.382 -19.099 1.00 40.23 N ATOM 824 CZ ARG A 55 12.178 -13.904 -20.077 1.00 43.24 C ATOM 825 NH1 ARG A 55 11.716 -12.953 -20.878 1.00 33.33 N ATOM 826 NH2 ARG A 55 13.405 -14.376 -20.256 1.00 63.30 N ATOM 0 H ARG A 55 5.525 -14.931 -18.641 1.00 0.40 H new ATOM 0 HA ARG A 55 7.762 -13.211 -17.811 1.00 62.32 H new ATOM 0 HB2 ARG A 55 7.129 -14.122 -20.642 1.00 15.24 H new ATOM 0 HB3 ARG A 55 8.080 -12.691 -20.296 1.00 15.24 H new ATOM 0 HG2 ARG A 55 8.775 -15.527 -19.448 1.00 63.33 H new ATOM 0 HG3 ARG A 55 9.505 -14.648 -20.776 1.00 63.33 H new ATOM 0 HD2 ARG A 55 10.023 -12.833 -18.915 1.00 13.45 H new ATOM 0 HD3 ARG A 55 9.783 -14.171 -17.810 1.00 13.45 H new ATOM 0 HE ARG A 55 11.803 -15.112 -18.501 1.00 40.23 H new ATOM 0 HH11 ARG A 55 10.774 -12.586 -20.744 1.00 33.33 H new ATOM 0 HH12 ARG A 55 12.303 -12.588 -21.628 1.00 33.33 H new ATOM 0 HH21 ARG A 55 13.765 -15.107 -19.642 1.00 63.30 H new ATOM 0 HH22 ARG A 55 13.988 -14.008 -21.007 1.00 63.30 H new ATOM 840 N ASP A 56 6.479 -11.139 -18.677 1.00 31.43 N ATOM 841 CA ASP A 56 5.592 -9.988 -18.794 1.00 41.34 C ATOM 842 C ASP A 56 5.057 -9.857 -20.217 1.00 43.11 C ATOM 843 O ASP A 56 5.816 -9.920 -21.185 1.00 14.52 O ATOM 844 CB ASP A 56 6.327 -8.708 -18.393 1.00 1.01 C ATOM 845 CG ASP A 56 7.286 -8.230 -19.466 1.00 14.12 C ATOM 846 OD1 ASP A 56 8.081 -9.055 -19.961 1.00 31.42 O ATOM 847 OD2 ASP A 56 7.241 -7.030 -19.810 1.00 30.00 O ATOM 0 H ASP A 56 7.464 -10.902 -18.560 1.00 31.43 H new ATOM 0 HA ASP A 56 4.749 -10.140 -18.120 1.00 41.34 H new ATOM 0 HB2 ASP A 56 5.599 -7.924 -18.186 1.00 1.01 H new ATOM 0 HB3 ASP A 56 6.878 -8.883 -17.469 1.00 1.01 H new ATOM 852 N VAL A 57 3.746 -9.676 -20.337 1.00 12.24 N ATOM 853 CA VAL A 57 3.109 -9.536 -21.641 1.00 21.22 C ATOM 854 C VAL A 57 2.314 -8.239 -21.728 1.00 14.52 C ATOM 855 O VAL A 57 1.994 -7.766 -22.819 1.00 21.24 O ATOM 856 CB VAL A 57 2.171 -10.721 -21.937 1.00 61.32 C ATOM 857 CG1 VAL A 57 2.975 -11.985 -22.202 1.00 73.33 C ATOM 858 CG2 VAL A 57 1.197 -10.930 -20.787 1.00 63.13 C ATOM 0 H VAL A 57 3.104 -9.623 -19.546 1.00 12.24 H new ATOM 0 HA VAL A 57 3.907 -9.520 -22.383 1.00 21.22 H new ATOM 0 HB VAL A 57 1.595 -10.491 -22.833 1.00 61.32 H new ATOM 0 HG11 VAL A 57 2.295 -12.812 -22.409 1.00 73.33 H new ATOM 0 HG12 VAL A 57 3.628 -11.828 -23.061 1.00 73.33 H new ATOM 0 HG13 VAL A 57 3.579 -12.222 -21.326 1.00 73.33 H new ATOM 0 HG21 VAL A 57 0.542 -11.771 -21.013 1.00 63.13 H new ATOM 0 HG22 VAL A 57 1.753 -11.139 -19.873 1.00 63.13 H new ATOM 0 HG23 VAL A 57 0.598 -10.030 -20.650 1.00 63.13 H new