USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 297 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 TYR N :NH3+ -140:sc= -3.29! (180deg=-6.59!) USER MOD Set 1.2: A 27 TYR OH : rot 178:sc= 1.22 USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 1.12 (180deg=0.956) USER MOD Single : A 13 SER OG : rot 139:sc= 0.592 USER MOD Single : A 18 ASN : amide:sc= 1.25 K(o=1.2,f=-0.05) USER MOD Single : A 20 TYR OH : rot -87:sc= 1.03 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 77:sc= 1.25 USER MOD Single : A 26 HIS : no HD1:sc=-0.00888 X(o=-0.0089,f=0) USER MOD Single : A 29 ASN : amide:sc= -1.6! K(o=-1.6!,f=-3.8) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0.584 K(o=0.58,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 35.103 5.720 -6.488 1.00 0.00 N ATOM 2 CA TYR A 1 35.577 5.096 -7.748 1.00 0.00 C ATOM 3 C TYR A 1 35.466 3.569 -7.716 1.00 0.00 C ATOM 4 O TYR A 1 35.109 2.969 -8.733 1.00 0.00 O ATOM 5 CB TYR A 1 37.015 5.511 -8.059 1.00 0.00 C ATOM 6 CG TYR A 1 37.144 6.276 -9.353 1.00 0.00 C ATOM 7 CD1 TYR A 1 36.418 7.439 -9.566 1.00 0.00 C ATOM 8 CD2 TYR A 1 37.989 5.837 -10.364 1.00 0.00 C ATOM 9 CE1 TYR A 1 36.528 8.145 -10.746 1.00 0.00 C ATOM 10 CE2 TYR A 1 38.107 6.539 -11.549 1.00 0.00 C ATOM 11 CZ TYR A 1 37.375 7.692 -11.734 1.00 0.00 C ATOM 12 OH TYR A 1 37.492 8.399 -12.907 1.00 0.00 O ATOM 0 H1 TYR A 1 34.566 6.583 -6.709 1.00 0.00 H new ATOM 0 H2 TYR A 1 34.490 5.052 -5.979 1.00 0.00 H new ATOM 0 H3 TYR A 1 35.920 5.963 -5.892 1.00 0.00 H new ATOM 0 HA TYR A 1 34.924 5.459 -8.541 1.00 0.00 H new ATOM 0 HB2 TYR A 1 37.394 6.125 -7.242 1.00 0.00 H new ATOM 0 HB3 TYR A 1 37.642 4.620 -8.106 1.00 0.00 H new ATOM 0 HD1 TYR A 1 35.754 7.798 -8.793 1.00 0.00 H new ATOM 0 HD2 TYR A 1 38.563 4.933 -10.222 1.00 0.00 H new ATOM 0 HE1 TYR A 1 35.954 9.047 -10.895 1.00 0.00 H new ATOM 0 HE2 TYR A 1 38.769 6.186 -12.326 1.00 0.00 H new ATOM 0 HH TYR A 1 38.129 7.948 -13.499 1.00 0.00 H new ATOM 24 N PRO A 2 35.803 2.897 -6.582 1.00 0.00 N ATOM 25 CA PRO A 2 35.562 1.459 -6.423 1.00 0.00 C ATOM 26 C PRO A 2 34.139 1.069 -6.820 1.00 0.00 C ATOM 27 O PRO A 2 33.237 1.911 -6.812 1.00 0.00 O ATOM 28 CB PRO A 2 35.804 1.191 -4.926 1.00 0.00 C ATOM 29 CG PRO A 2 36.074 2.520 -4.300 1.00 0.00 C ATOM 30 CD PRO A 2 36.498 3.439 -5.405 1.00 0.00 C ATOM 0 HA PRO A 2 36.214 0.870 -7.068 1.00 0.00 H new ATOM 0 HB2 PRO A 2 34.935 0.716 -4.471 1.00 0.00 H new ATOM 0 HB3 PRO A 2 36.648 0.516 -4.783 1.00 0.00 H new ATOM 0 HG2 PRO A 2 35.183 2.901 -3.801 1.00 0.00 H new ATOM 0 HG3 PRO A 2 36.854 2.440 -3.543 1.00 0.00 H new ATOM 0 HD2 PRO A 2 36.206 4.470 -5.205 1.00 0.00 H new ATOM 0 HD3 PRO A 2 37.580 3.434 -5.539 1.00 0.00 H new ATOM 38 N ILE A 3 33.962 -0.213 -7.150 1.00 0.00 N ATOM 39 CA ILE A 3 32.720 -0.747 -7.719 1.00 0.00 C ATOM 40 C ILE A 3 31.453 -0.109 -7.125 1.00 0.00 C ATOM 41 O ILE A 3 30.853 0.757 -7.766 1.00 0.00 O ATOM 42 CB ILE A 3 32.681 -2.298 -7.600 1.00 0.00 C ATOM 43 CG1 ILE A 3 31.311 -2.849 -7.998 1.00 0.00 C ATOM 44 CG2 ILE A 3 33.069 -2.763 -6.198 1.00 0.00 C ATOM 45 CD1 ILE A 3 31.295 -3.478 -9.371 1.00 0.00 C ATOM 0 H ILE A 3 34.687 -0.920 -7.028 1.00 0.00 H new ATOM 0 HA ILE A 3 32.723 -0.477 -8.775 1.00 0.00 H new ATOM 0 HB ILE A 3 33.420 -2.696 -8.296 1.00 0.00 H new ATOM 0 HG12 ILE A 3 30.998 -3.590 -7.263 1.00 0.00 H new ATOM 0 HG13 ILE A 3 30.580 -2.041 -7.968 1.00 0.00 H new ATOM 0 HG21 ILE A 3 33.031 -3.851 -6.152 1.00 0.00 H new ATOM 0 HG22 ILE A 3 34.080 -2.426 -5.970 1.00 0.00 H new ATOM 0 HG23 ILE A 3 32.374 -2.344 -5.470 1.00 0.00 H new ATOM 0 HD11 ILE A 3 30.293 -3.848 -9.590 1.00 0.00 H new ATOM 0 HD12 ILE A 3 31.578 -2.734 -10.115 1.00 0.00 H new ATOM 0 HD13 ILE A 3 32.002 -4.307 -9.400 1.00 0.00 H new ATOM 57 N LYS A 4 31.071 -0.523 -5.912 1.00 0.00 N ATOM 58 CA LYS A 4 29.886 -0.002 -5.220 1.00 0.00 C ATOM 59 C LYS A 4 29.503 -0.928 -4.073 1.00 0.00 C ATOM 60 O LYS A 4 29.769 -2.129 -4.129 1.00 0.00 O ATOM 61 CB LYS A 4 28.682 0.105 -6.165 1.00 0.00 C ATOM 62 CG LYS A 4 28.168 1.523 -6.350 1.00 0.00 C ATOM 63 CD LYS A 4 27.029 1.579 -7.360 1.00 0.00 C ATOM 64 CE LYS A 4 27.408 0.920 -8.681 1.00 0.00 C ATOM 65 NZ LYS A 4 28.598 1.558 -9.310 1.00 0.00 N ATOM 0 H LYS A 4 31.577 -1.231 -5.380 1.00 0.00 H new ATOM 0 HA LYS A 4 30.140 0.991 -4.848 1.00 0.00 H new ATOM 0 HB2 LYS A 4 28.959 -0.300 -7.138 1.00 0.00 H new ATOM 0 HB3 LYS A 4 27.874 -0.516 -5.780 1.00 0.00 H new ATOM 0 HG2 LYS A 4 27.825 1.914 -5.392 1.00 0.00 H new ATOM 0 HG3 LYS A 4 28.983 2.165 -6.684 1.00 0.00 H new ATOM 0 HD2 LYS A 4 26.151 1.083 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 4 26.753 2.618 -7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 4 27.612 -0.137 -8.512 1.00 0.00 H new ATOM 0 HE3 LYS A 4 26.563 0.975 -9.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 28.687 1.233 -10.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 28.486 2.592 -9.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 29.453 1.296 -8.780 1.00 0.00 H new ATOM 79 N PRO A 5 28.890 -0.385 -3.009 1.00 0.00 N ATOM 80 CA PRO A 5 28.259 -1.201 -1.974 1.00 0.00 C ATOM 81 C PRO A 5 26.908 -1.725 -2.465 1.00 0.00 C ATOM 82 O PRO A 5 25.856 -1.165 -2.151 1.00 0.00 O ATOM 83 CB PRO A 5 28.089 -0.222 -0.810 1.00 0.00 C ATOM 84 CG PRO A 5 27.952 1.112 -1.458 1.00 0.00 C ATOM 85 CD PRO A 5 28.779 1.059 -2.718 1.00 0.00 C ATOM 0 HA PRO A 5 28.838 -2.082 -1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.210 -0.465 -0.213 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.948 -0.251 -0.139 1.00 0.00 H new ATOM 0 HG2 PRO A 5 26.908 1.327 -1.687 1.00 0.00 H new ATOM 0 HG3 PRO A 5 28.303 1.904 -0.796 1.00 0.00 H new ATOM 0 HD2 PRO A 5 28.297 1.595 -3.535 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.759 1.514 -2.572 1.00 0.00 H new ATOM 93 N GLU A 6 26.963 -2.795 -3.256 1.00 0.00 N ATOM 94 CA GLU A 6 25.790 -3.325 -3.954 1.00 0.00 C ATOM 95 C GLU A 6 24.638 -3.655 -3.004 1.00 0.00 C ATOM 96 O GLU A 6 23.472 -3.498 -3.373 1.00 0.00 O ATOM 97 CB GLU A 6 26.173 -4.571 -4.761 1.00 0.00 C ATOM 98 CG GLU A 6 27.116 -5.514 -4.026 1.00 0.00 C ATOM 99 CD GLU A 6 26.501 -6.875 -3.785 1.00 0.00 C ATOM 100 OE1 GLU A 6 26.354 -7.650 -4.758 1.00 0.00 O ATOM 101 OE2 GLU A 6 26.159 -7.179 -2.628 1.00 0.00 O ATOM 0 H GLU A 6 27.820 -3.319 -3.432 1.00 0.00 H new ATOM 0 HA GLU A 6 25.440 -2.541 -4.626 1.00 0.00 H new ATOM 0 HB2 GLU A 6 25.266 -5.114 -5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 6 26.642 -4.258 -5.694 1.00 0.00 H new ATOM 0 HG2 GLU A 6 28.033 -5.630 -4.604 1.00 0.00 H new ATOM 0 HG3 GLU A 6 27.396 -5.071 -3.070 1.00 0.00 H new ATOM 108 N ALA A 7 24.978 -4.114 -1.797 1.00 0.00 N ATOM 109 CA ALA A 7 23.988 -4.508 -0.789 1.00 0.00 C ATOM 110 C ALA A 7 23.225 -5.751 -1.243 1.00 0.00 C ATOM 111 O ALA A 7 22.421 -5.703 -2.176 1.00 0.00 O ATOM 112 CB ALA A 7 23.030 -3.362 -0.472 1.00 0.00 C ATOM 0 H ALA A 7 25.945 -4.223 -1.490 1.00 0.00 H new ATOM 0 HA ALA A 7 24.522 -4.751 0.129 1.00 0.00 H new ATOM 0 HB1 ALA A 7 22.309 -3.687 0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 7 23.594 -2.512 -0.089 1.00 0.00 H new ATOM 0 HB3 ALA A 7 22.502 -3.068 -1.379 1.00 0.00 H new ATOM 118 N PRO A 8 23.461 -6.887 -0.578 1.00 0.00 N ATOM 119 CA PRO A 8 22.872 -8.173 -0.967 1.00 0.00 C ATOM 120 C PRO A 8 21.404 -8.317 -0.543 1.00 0.00 C ATOM 121 O PRO A 8 20.969 -9.391 -0.127 1.00 0.00 O ATOM 122 CB PRO A 8 23.758 -9.179 -0.233 1.00 0.00 C ATOM 123 CG PRO A 8 24.199 -8.460 0.993 1.00 0.00 C ATOM 124 CD PRO A 8 24.332 -7.011 0.604 1.00 0.00 C ATOM 0 HA PRO A 8 22.846 -8.305 -2.049 1.00 0.00 H new ATOM 0 HB2 PRO A 8 23.207 -10.086 0.015 1.00 0.00 H new ATOM 0 HB3 PRO A 8 24.609 -9.480 -0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 8 23.474 -8.582 1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 8 25.148 -8.855 1.356 1.00 0.00 H new ATOM 0 HD2 PRO A 8 24.012 -6.349 1.409 1.00 0.00 H new ATOM 0 HD3 PRO A 8 25.365 -6.752 0.370 1.00 0.00 H new ATOM 132 N GLY A 9 20.651 -7.225 -0.642 1.00 0.00 N ATOM 133 CA GLY A 9 19.228 -7.265 -0.359 1.00 0.00 C ATOM 134 C GLY A 9 18.926 -7.020 1.101 1.00 0.00 C ATOM 135 O GLY A 9 17.769 -7.056 1.518 1.00 0.00 O ATOM 0 H GLY A 9 21.004 -6.308 -0.915 1.00 0.00 H new ATOM 0 HA2 GLY A 9 18.718 -6.515 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.829 -8.236 -0.652 1.00 0.00 H new ATOM 139 N GLU A 10 19.984 -6.767 1.875 1.00 0.00 N ATOM 140 CA GLU A 10 19.891 -6.540 3.318 1.00 0.00 C ATOM 141 C GLU A 10 19.370 -7.782 4.041 1.00 0.00 C ATOM 142 O GLU A 10 18.984 -7.727 5.212 1.00 0.00 O ATOM 143 CB GLU A 10 19.006 -5.331 3.624 1.00 0.00 C ATOM 144 CG GLU A 10 19.382 -4.087 2.832 1.00 0.00 C ATOM 145 CD GLU A 10 20.771 -3.575 3.157 1.00 0.00 C ATOM 146 OE1 GLU A 10 21.756 -4.222 2.755 1.00 0.00 O ATOM 147 OE2 GLU A 10 20.877 -2.517 3.818 1.00 0.00 O ATOM 0 H GLU A 10 20.937 -6.714 1.514 1.00 0.00 H new ATOM 0 HA GLU A 10 20.896 -6.332 3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.968 -5.587 3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 10 19.067 -5.106 4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 10 19.323 -4.310 1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 10 18.655 -3.301 3.034 1.00 0.00 H new ATOM 154 N ASP A 11 19.376 -8.896 3.326 1.00 0.00 N ATOM 155 CA ASP A 11 18.933 -10.179 3.852 1.00 0.00 C ATOM 156 C ASP A 11 19.596 -11.286 3.050 1.00 0.00 C ATOM 157 O ASP A 11 19.008 -11.828 2.114 1.00 0.00 O ATOM 158 CB ASP A 11 17.406 -10.300 3.760 1.00 0.00 C ATOM 159 CG ASP A 11 16.877 -11.543 4.448 1.00 0.00 C ATOM 160 OD1 ASP A 11 17.514 -12.016 5.411 1.00 0.00 O ATOM 161 OD2 ASP A 11 15.815 -12.053 4.033 1.00 0.00 O ATOM 0 H ASP A 11 19.691 -8.936 2.357 1.00 0.00 H new ATOM 0 HA ASP A 11 19.214 -10.261 4.902 1.00 0.00 H new ATOM 0 HB2 ASP A 11 16.948 -9.418 4.208 1.00 0.00 H new ATOM 0 HB3 ASP A 11 17.109 -10.315 2.711 1.00 0.00 H new ATOM 166 N ALA A 12 20.832 -11.597 3.400 1.00 0.00 N ATOM 167 CA ALA A 12 21.639 -12.503 2.597 1.00 0.00 C ATOM 168 C ALA A 12 22.615 -13.297 3.449 1.00 0.00 C ATOM 169 O ALA A 12 22.404 -13.487 4.649 1.00 0.00 O ATOM 170 CB ALA A 12 22.402 -11.707 1.557 1.00 0.00 C ATOM 0 H ALA A 12 21.299 -11.237 4.232 1.00 0.00 H new ATOM 0 HA ALA A 12 20.968 -13.213 2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 12 23.008 -12.383 0.954 1.00 0.00 H new ATOM 0 HB2 ALA A 12 21.698 -11.179 0.914 1.00 0.00 H new ATOM 0 HB3 ALA A 12 23.050 -10.985 2.054 1.00 0.00 H new ATOM 176 N SER A 13 23.683 -13.769 2.812 1.00 0.00 N ATOM 177 CA SER A 13 24.744 -14.469 3.506 1.00 0.00 C ATOM 178 C SER A 13 25.472 -13.516 4.448 1.00 0.00 C ATOM 179 O SER A 13 25.682 -12.347 4.118 1.00 0.00 O ATOM 180 CB SER A 13 25.718 -15.066 2.493 1.00 0.00 C ATOM 181 OG SER A 13 25.335 -14.736 1.166 1.00 0.00 O ATOM 0 H SER A 13 23.831 -13.675 1.807 1.00 0.00 H new ATOM 0 HA SER A 13 24.313 -15.277 4.097 1.00 0.00 H new ATOM 0 HB2 SER A 13 26.724 -14.695 2.688 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.750 -16.149 2.608 1.00 0.00 H new ATOM 0 HG SER A 13 26.132 -14.507 0.643 1.00 0.00 H new ATOM 187 N PRO A 14 25.858 -14.004 5.633 1.00 0.00 N ATOM 188 CA PRO A 14 26.526 -13.189 6.656 1.00 0.00 C ATOM 189 C PRO A 14 27.769 -12.480 6.123 1.00 0.00 C ATOM 190 O PRO A 14 27.978 -11.299 6.392 1.00 0.00 O ATOM 191 CB PRO A 14 26.904 -14.202 7.745 1.00 0.00 C ATOM 192 CG PRO A 14 26.750 -15.546 7.110 1.00 0.00 C ATOM 193 CD PRO A 14 25.678 -15.393 6.078 1.00 0.00 C ATOM 0 HA PRO A 14 25.880 -12.388 7.015 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.926 -14.045 8.089 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.256 -14.103 8.616 1.00 0.00 H new ATOM 0 HG2 PRO A 14 27.685 -15.873 6.656 1.00 0.00 H new ATOM 0 HG3 PRO A 14 26.475 -16.298 7.850 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.801 -16.101 5.258 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.685 -15.559 6.497 1.00 0.00 H new ATOM 201 N GLU A 15 28.575 -13.194 5.344 1.00 0.00 N ATOM 202 CA GLU A 15 29.797 -12.628 4.789 1.00 0.00 C ATOM 203 C GLU A 15 29.486 -11.647 3.663 1.00 0.00 C ATOM 204 O GLU A 15 30.261 -10.736 3.397 1.00 0.00 O ATOM 205 CB GLU A 15 30.725 -13.731 4.279 1.00 0.00 C ATOM 206 CG GLU A 15 31.691 -14.253 5.329 1.00 0.00 C ATOM 207 CD GLU A 15 32.585 -13.168 5.914 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.698 -12.081 5.309 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.185 -13.407 6.986 1.00 0.00 O ATOM 0 H GLU A 15 28.403 -14.165 5.083 1.00 0.00 H new ATOM 0 HA GLU A 15 30.302 -12.087 5.589 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.121 -14.560 3.910 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.295 -13.350 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.124 -14.721 6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.315 -15.029 4.886 1.00 0.00 H new ATOM 216 N GLU A 16 28.344 -11.829 3.008 1.00 0.00 N ATOM 217 CA GLU A 16 27.920 -10.923 1.950 1.00 0.00 C ATOM 218 C GLU A 16 27.482 -9.609 2.561 1.00 0.00 C ATOM 219 O GLU A 16 27.859 -8.528 2.100 1.00 0.00 O ATOM 220 CB GLU A 16 26.772 -11.524 1.142 1.00 0.00 C ATOM 221 CG GLU A 16 27.159 -11.873 -0.279 1.00 0.00 C ATOM 222 CD GLU A 16 28.278 -12.882 -0.325 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.015 -14.071 -0.050 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.422 -12.492 -0.624 1.00 0.00 O ATOM 0 H GLU A 16 27.697 -12.596 3.192 1.00 0.00 H new ATOM 0 HA GLU A 16 28.761 -10.757 1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.414 -12.422 1.645 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.942 -10.818 1.122 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.291 -12.270 -0.805 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.464 -10.968 -0.805 1.00 0.00 H new ATOM 231 N LEU A 17 26.683 -9.712 3.612 1.00 0.00 N ATOM 232 CA LEU A 17 26.248 -8.541 4.345 1.00 0.00 C ATOM 233 C LEU A 17 27.444 -7.870 5.019 1.00 0.00 C ATOM 234 O LEU A 17 27.542 -6.649 5.040 1.00 0.00 O ATOM 235 CB LEU A 17 25.185 -8.915 5.377 1.00 0.00 C ATOM 236 CG LEU A 17 24.432 -7.728 5.986 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.234 -7.358 5.123 1.00 0.00 C ATOM 238 CD2 LEU A 17 23.998 -8.043 7.411 1.00 0.00 C ATOM 0 H LEU A 17 26.325 -10.596 3.974 1.00 0.00 H new ATOM 0 HA LEU A 17 25.803 -7.835 3.644 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.463 -9.583 4.907 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.661 -9.476 6.181 1.00 0.00 H new ATOM 0 HG LEU A 17 25.105 -6.871 6.019 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.710 -6.513 5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.575 -7.086 4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.557 -8.210 5.056 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.465 -7.188 7.826 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.341 -8.913 7.407 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.877 -8.254 8.021 1.00 0.00 H new ATOM 250 N ASN A 18 28.352 -8.685 5.554 1.00 0.00 N ATOM 251 CA ASN A 18 29.585 -8.190 6.164 1.00 0.00 C ATOM 252 C ASN A 18 30.464 -7.505 5.116 1.00 0.00 C ATOM 253 O ASN A 18 31.083 -6.470 5.382 1.00 0.00 O ATOM 254 CB ASN A 18 30.346 -9.350 6.825 1.00 0.00 C ATOM 255 CG ASN A 18 31.764 -8.985 7.222 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.003 -7.958 7.859 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.716 -9.824 6.847 1.00 0.00 N ATOM 0 H ASN A 18 28.255 -9.700 5.577 1.00 0.00 H new ATOM 0 HA ASN A 18 29.328 -7.456 6.928 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.800 -9.676 7.710 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.374 -10.196 6.138 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.689 -9.631 7.085 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.477 -10.664 6.320 1.00 0.00 H new ATOM 264 N ARG A 19 30.497 -8.078 3.916 1.00 0.00 N ATOM 265 CA ARG A 19 31.270 -7.504 2.820 1.00 0.00 C ATOM 266 C ARG A 19 30.778 -6.105 2.485 1.00 0.00 C ATOM 267 O ARG A 19 31.541 -5.143 2.531 1.00 0.00 O ATOM 268 CB ARG A 19 31.194 -8.394 1.580 1.00 0.00 C ATOM 269 CG ARG A 19 32.435 -9.248 1.385 1.00 0.00 C ATOM 270 CD ARG A 19 32.393 -10.024 0.076 1.00 0.00 C ATOM 271 NE ARG A 19 31.724 -11.318 0.220 1.00 0.00 N ATOM 272 CZ ARG A 19 32.258 -12.388 0.810 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.489 -12.339 1.314 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.560 -13.513 0.884 1.00 0.00 N ATOM 0 H ARG A 19 29.999 -8.936 3.679 1.00 0.00 H new ATOM 0 HA ARG A 19 32.309 -7.440 3.143 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.322 -9.043 1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.048 -7.769 0.699 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.319 -8.611 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.530 -9.946 2.217 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.876 -9.432 -0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.410 -10.181 -0.284 1.00 0.00 H new ATOM 0 HE ARG A 19 30.781 -11.408 -0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.032 -11.478 1.251 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.889 -13.163 1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 19 30.620 -13.557 0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.963 -14.335 1.334 1.00 0.00 H new ATOM 288 N TYR A 20 29.489 -5.997 2.169 1.00 0.00 N ATOM 289 CA TYR A 20 28.885 -4.709 1.835 1.00 0.00 C ATOM 290 C TYR A 20 28.974 -3.760 3.030 1.00 0.00 C ATOM 291 O TYR A 20 29.153 -2.554 2.865 1.00 0.00 O ATOM 292 CB TYR A 20 27.423 -4.908 1.374 1.00 0.00 C ATOM 293 CG TYR A 20 26.390 -4.128 2.166 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.807 -4.667 3.307 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.993 -2.855 1.765 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.861 -3.965 4.029 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.049 -2.144 2.483 1.00 0.00 C ATOM 298 CZ TYR A 20 24.486 -2.704 3.613 1.00 0.00 C ATOM 299 OH TYR A 20 23.534 -2.008 4.325 1.00 0.00 O ATOM 0 H TYR A 20 28.843 -6.786 2.137 1.00 0.00 H new ATOM 0 HA TYR A 20 29.435 -4.258 1.009 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.346 -4.622 0.325 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.180 -5.969 1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.099 -5.653 3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.429 -2.416 0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.418 -4.400 4.913 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.754 -1.156 2.162 1.00 0.00 H new ATOM 0 HH TYR A 20 22.642 -2.244 3.996 1.00 0.00 H new ATOM 309 N TYR A 21 28.864 -4.332 4.225 1.00 0.00 N ATOM 310 CA TYR A 21 28.970 -3.596 5.481 1.00 0.00 C ATOM 311 C TYR A 21 30.213 -2.715 5.504 1.00 0.00 C ATOM 312 O TYR A 21 30.134 -1.482 5.435 1.00 0.00 O ATOM 313 CB TYR A 21 29.058 -4.602 6.624 1.00 0.00 C ATOM 314 CG TYR A 21 28.261 -4.252 7.848 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.892 -4.462 7.892 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.887 -3.740 8.974 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.163 -4.163 9.025 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.171 -3.446 10.112 1.00 0.00 C ATOM 319 CZ TYR A 21 26.809 -3.656 10.134 1.00 0.00 C ATOM 320 OH TYR A 21 26.090 -3.370 11.276 1.00 0.00 O ATOM 0 H TYR A 21 28.697 -5.330 4.350 1.00 0.00 H new ATOM 0 HA TYR A 21 28.094 -2.956 5.586 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.724 -5.573 6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.104 -4.712 6.910 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.388 -4.866 7.026 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.953 -3.569 8.958 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.095 -4.325 9.044 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.674 -3.053 10.983 1.00 0.00 H new ATOM 0 HH TYR A 21 26.694 -3.022 11.964 1.00 0.00 H new ATOM 330 N ALA A 22 31.365 -3.363 5.589 1.00 0.00 N ATOM 331 CA ALA A 22 32.625 -2.656 5.727 1.00 0.00 C ATOM 332 C ALA A 22 32.981 -1.904 4.451 1.00 0.00 C ATOM 333 O ALA A 22 33.632 -0.859 4.501 1.00 0.00 O ATOM 334 CB ALA A 22 33.724 -3.625 6.116 1.00 0.00 C ATOM 0 H ALA A 22 31.451 -4.379 5.565 1.00 0.00 H new ATOM 0 HA ALA A 22 32.519 -1.915 6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.666 -3.086 6.217 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.473 -4.098 7.065 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.825 -4.389 5.345 1.00 0.00 H new ATOM 340 N SER A 23 32.538 -2.422 3.309 1.00 0.00 N ATOM 341 CA SER A 23 32.785 -1.762 2.033 1.00 0.00 C ATOM 342 C SER A 23 32.083 -0.410 1.970 1.00 0.00 C ATOM 343 O SER A 23 32.656 0.564 1.503 1.00 0.00 O ATOM 344 CB SER A 23 32.325 -2.644 0.871 1.00 0.00 C ATOM 345 OG SER A 23 33.072 -3.843 0.819 1.00 0.00 O ATOM 0 H SER A 23 32.009 -3.292 3.242 1.00 0.00 H new ATOM 0 HA SER A 23 33.859 -1.597 1.947 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.266 -2.876 0.983 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.435 -2.102 -0.068 1.00 0.00 H new ATOM 0 HG SER A 23 32.755 -4.456 1.514 1.00 0.00 H new ATOM 351 N LEU A 24 30.852 -0.353 2.464 1.00 0.00 N ATOM 352 CA LEU A 24 30.078 0.874 2.473 1.00 0.00 C ATOM 353 C LEU A 24 30.684 1.846 3.469 1.00 0.00 C ATOM 354 O LEU A 24 30.720 3.046 3.226 1.00 0.00 O ATOM 355 CB LEU A 24 28.614 0.564 2.820 1.00 0.00 C ATOM 356 CG LEU A 24 27.888 1.605 3.672 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.666 2.132 2.938 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.485 1.005 5.009 1.00 0.00 C ATOM 0 H LEU A 24 30.367 -1.155 2.867 1.00 0.00 H new ATOM 0 HA LEU A 24 30.101 1.333 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.061 0.437 1.889 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.581 -0.391 3.344 1.00 0.00 H new ATOM 0 HG LEU A 24 28.567 2.438 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.160 2.872 3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 24 26.976 2.594 2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 24 25.984 1.308 2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.969 1.758 5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.821 0.157 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.376 0.669 5.540 1.00 0.00 H new ATOM 370 N ARG A 25 31.168 1.313 4.584 1.00 0.00 N ATOM 371 CA ARG A 25 31.865 2.124 5.569 1.00 0.00 C ATOM 372 C ARG A 25 33.093 2.770 4.942 1.00 0.00 C ATOM 373 O ARG A 25 33.212 3.997 4.899 1.00 0.00 O ATOM 374 CB ARG A 25 32.276 1.271 6.768 1.00 0.00 C ATOM 375 CG ARG A 25 31.293 1.331 7.922 1.00 0.00 C ATOM 376 CD ARG A 25 30.600 -0.003 8.123 1.00 0.00 C ATOM 377 NE ARG A 25 29.261 0.156 8.682 1.00 0.00 N ATOM 378 CZ ARG A 25 28.993 0.126 9.985 1.00 0.00 C ATOM 379 NH1 ARG A 25 29.966 -0.063 10.868 1.00 0.00 N ATOM 380 NH2 ARG A 25 27.746 0.278 10.406 1.00 0.00 N ATOM 0 H ARG A 25 31.090 0.325 4.827 1.00 0.00 H new ATOM 0 HA ARG A 25 31.190 2.907 5.914 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.383 0.235 6.447 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.255 1.599 7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.817 1.613 8.835 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.550 2.105 7.730 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.535 -0.525 7.169 1.00 0.00 H new ATOM 0 HD3 ARG A 25 31.199 -0.626 8.787 1.00 0.00 H new ATOM 0 HE ARG A 25 28.485 0.299 8.036 1.00 0.00 H new ATOM 0 HH11 ARG A 25 30.927 -0.186 10.549 1.00 0.00 H new ATOM 0 HH12 ARG A 25 29.753 -0.085 11.865 1.00 0.00 H new ATOM 0 HH21 ARG A 25 26.994 0.418 9.732 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.538 0.255 11.404 1.00 0.00 H new ATOM 394 N HIS A 26 33.986 1.935 4.419 1.00 0.00 N ATOM 395 CA HIS A 26 35.232 2.417 3.843 1.00 0.00 C ATOM 396 C HIS A 26 34.962 3.282 2.618 1.00 0.00 C ATOM 397 O HIS A 26 35.650 4.271 2.387 1.00 0.00 O ATOM 398 CB HIS A 26 36.155 1.256 3.469 1.00 0.00 C ATOM 399 CG HIS A 26 37.575 1.682 3.258 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.256 1.480 2.080 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.427 2.347 4.072 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.464 2.001 2.178 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.593 2.535 3.378 1.00 0.00 N ATOM 0 H HIS A 26 33.868 0.922 4.383 1.00 0.00 H new ATOM 0 HA HIS A 26 35.731 3.023 4.599 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.120 0.503 4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.784 0.783 2.560 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.225 2.670 5.083 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.220 1.992 1.407 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.424 3.010 3.731 1.00 0.00 H new ATOM 412 N TYR A 27 33.965 2.902 1.832 1.00 0.00 N ATOM 413 CA TYR A 27 33.573 3.695 0.680 1.00 0.00 C ATOM 414 C TYR A 27 33.090 5.061 1.125 1.00 0.00 C ATOM 415 O TYR A 27 33.612 6.089 0.690 1.00 0.00 O ATOM 416 CB TYR A 27 32.467 3.000 -0.122 1.00 0.00 C ATOM 417 CG TYR A 27 32.467 3.369 -1.588 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.194 4.670 -2.002 1.00 0.00 C ATOM 419 CD2 TYR A 27 32.750 2.421 -2.559 1.00 0.00 C ATOM 420 CE1 TYR A 27 32.211 5.011 -3.336 1.00 0.00 C ATOM 421 CE2 TYR A 27 32.766 2.755 -3.898 1.00 0.00 C ATOM 422 CZ TYR A 27 32.498 4.051 -4.284 1.00 0.00 C ATOM 423 OH TYR A 27 32.531 4.386 -5.623 1.00 0.00 O ATOM 0 H TYR A 27 33.416 2.054 1.971 1.00 0.00 H new ATOM 0 HA TYR A 27 34.448 3.806 0.040 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.583 1.920 -0.027 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.499 3.256 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 27 31.965 5.425 -1.264 1.00 0.00 H new ATOM 0 HD2 TYR A 27 32.961 1.404 -2.263 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.000 6.026 -3.639 1.00 0.00 H new ATOM 0 HE2 TYR A 27 32.988 2.003 -4.641 1.00 0.00 H new ATOM 0 HH TYR A 27 32.781 3.599 -6.151 1.00 0.00 H new ATOM 433 N LEU A 28 32.110 5.064 2.018 1.00 0.00 N ATOM 434 CA LEU A 28 31.476 6.311 2.438 1.00 0.00 C ATOM 435 C LEU A 28 32.398 7.171 3.311 1.00 0.00 C ATOM 436 O LEU A 28 32.066 8.314 3.621 1.00 0.00 O ATOM 437 CB LEU A 28 30.157 6.028 3.167 1.00 0.00 C ATOM 438 CG LEU A 28 29.031 5.456 2.290 1.00 0.00 C ATOM 439 CD1 LEU A 28 27.677 5.938 2.786 1.00 0.00 C ATOM 440 CD2 LEU A 28 29.227 5.839 0.824 1.00 0.00 C ATOM 0 H LEU A 28 31.737 4.226 2.464 1.00 0.00 H new ATOM 0 HA LEU A 28 31.267 6.882 1.533 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.353 5.329 3.980 1.00 0.00 H new ATOM 0 HB3 LEU A 28 29.806 6.955 3.621 1.00 0.00 H new ATOM 0 HG LEU A 28 29.066 4.369 2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.890 5.525 2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 28 27.528 5.609 3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 28 27.641 7.027 2.745 1.00 0.00 H new ATOM 0 HD21 LEU A 28 28.416 5.421 0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 28 29.226 6.925 0.728 1.00 0.00 H new ATOM 0 HD23 LEU A 28 30.179 5.445 0.469 1.00 0.00 H new ATOM 452 N ASN A 29 33.542 6.628 3.720 1.00 0.00 N ATOM 453 CA ASN A 29 34.543 7.434 4.421 1.00 0.00 C ATOM 454 C ASN A 29 35.856 7.495 3.641 1.00 0.00 C ATOM 455 O ASN A 29 36.863 8.006 4.127 1.00 0.00 O ATOM 456 CB ASN A 29 34.744 6.942 5.872 1.00 0.00 C ATOM 457 CG ASN A 29 35.894 5.962 6.058 1.00 0.00 C ATOM 458 OD1 ASN A 29 37.044 6.353 6.248 1.00 0.00 O ATOM 459 ND2 ASN A 29 35.581 4.680 6.035 1.00 0.00 N ATOM 0 H ASN A 29 33.798 5.650 3.582 1.00 0.00 H new ATOM 0 HA ASN A 29 34.167 8.455 4.483 1.00 0.00 H new ATOM 0 HB2 ASN A 29 34.914 7.806 6.514 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.823 6.469 6.212 1.00 0.00 H new ATOM 0 HD21 ASN A 29 36.305 3.976 6.178 1.00 0.00 H new ATOM 0 HD22 ASN A 29 34.615 4.394 5.874 1.00 0.00 H new ATOM 466 N LEU A 30 35.849 7.009 2.414 1.00 0.00 N ATOM 467 CA LEU A 30 36.922 7.319 1.508 1.00 0.00 C ATOM 468 C LEU A 30 36.595 8.638 0.819 1.00 0.00 C ATOM 469 O LEU A 30 37.481 9.429 0.496 1.00 0.00 O ATOM 470 CB LEU A 30 37.118 6.201 0.487 1.00 0.00 C ATOM 471 CG LEU A 30 38.042 6.565 -0.658 1.00 0.00 C ATOM 472 CD1 LEU A 30 39.415 6.954 -0.123 1.00 0.00 C ATOM 473 CD2 LEU A 30 38.157 5.418 -1.642 1.00 0.00 C ATOM 0 H LEU A 30 35.120 6.407 2.032 1.00 0.00 H new ATOM 0 HA LEU A 30 37.857 7.411 2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.516 5.324 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.146 5.920 0.081 1.00 0.00 H new ATOM 0 HG LEU A 30 37.619 7.420 -1.185 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.070 7.213 -0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 30 39.317 7.812 0.542 1.00 0.00 H new ATOM 0 HD13 LEU A 30 39.842 6.115 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.825 5.702 -2.455 1.00 0.00 H new ATOM 0 HD22 LEU A 30 38.557 4.541 -1.133 1.00 0.00 H new ATOM 0 HD23 LEU A 30 37.172 5.185 -2.046 1.00 0.00 H new ATOM 485 N VAL A 31 35.302 8.884 0.635 1.00 0.00 N ATOM 486 CA VAL A 31 34.834 10.137 0.063 1.00 0.00 C ATOM 487 C VAL A 31 34.878 11.249 1.096 1.00 0.00 C ATOM 488 O VAL A 31 33.859 11.616 1.684 1.00 0.00 O ATOM 489 CB VAL A 31 33.407 10.019 -0.515 1.00 0.00 C ATOM 490 CG1 VAL A 31 33.442 9.374 -1.891 1.00 0.00 C ATOM 491 CG2 VAL A 31 32.497 9.235 0.416 1.00 0.00 C ATOM 0 H VAL A 31 34.559 8.228 0.875 1.00 0.00 H new ATOM 0 HA VAL A 31 35.508 10.378 -0.759 1.00 0.00 H new ATOM 0 HB VAL A 31 33.001 11.026 -0.610 1.00 0.00 H new ATOM 0 HG11 VAL A 31 32.428 9.299 -2.283 1.00 0.00 H new ATOM 0 HG12 VAL A 31 34.047 9.983 -2.563 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.876 8.377 -1.815 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.500 9.170 -0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 31 32.898 8.231 0.556 1.00 0.00 H new ATOM 0 HG23 VAL A 31 32.440 9.741 1.380 1.00 0.00 H new ATOM 501 N THR A 32 36.091 11.723 1.362 1.00 0.00 N ATOM 502 CA THR A 32 36.320 12.861 2.243 1.00 0.00 C ATOM 503 C THR A 32 36.306 12.379 3.694 1.00 0.00 C ATOM 504 O THR A 32 36.579 13.127 4.639 1.00 0.00 O ATOM 505 CB THR A 32 35.258 13.970 1.982 1.00 0.00 C ATOM 506 OG1 THR A 32 35.576 14.665 0.770 1.00 0.00 O ATOM 507 CG2 THR A 32 35.148 14.972 3.123 1.00 0.00 C ATOM 0 H THR A 32 36.945 11.327 0.971 1.00 0.00 H new ATOM 0 HA THR A 32 37.295 13.303 2.040 1.00 0.00 H new ATOM 0 HB THR A 32 34.293 13.470 1.899 1.00 0.00 H new ATOM 0 HG1 THR A 32 34.906 15.361 0.607 1.00 0.00 H new ATOM 0 HG21 THR A 32 34.392 15.718 2.880 1.00 0.00 H new ATOM 0 HG22 THR A 32 34.864 14.452 4.038 1.00 0.00 H new ATOM 0 HG23 THR A 32 36.110 15.464 3.269 1.00 0.00 H new ATOM 515 N ARG A 33 36.018 11.087 3.847 1.00 0.00 N ATOM 516 CA ARG A 33 35.841 10.477 5.152 1.00 0.00 C ATOM 517 C ARG A 33 34.642 11.110 5.844 1.00 0.00 C ATOM 518 O ARG A 33 34.466 10.990 7.058 1.00 0.00 O ATOM 519 CB ARG A 33 37.125 10.611 5.984 1.00 0.00 C ATOM 520 CG ARG A 33 37.304 9.527 7.034 1.00 0.00 C ATOM 521 CD ARG A 33 37.525 10.117 8.416 1.00 0.00 C ATOM 522 NE ARG A 33 36.282 10.614 8.996 1.00 0.00 N ATOM 523 CZ ARG A 33 36.150 11.019 10.257 1.00 0.00 C ATOM 524 NH1 ARG A 33 37.194 11.013 11.078 1.00 0.00 N ATOM 525 NH2 ARG A 33 34.970 11.439 10.688 1.00 0.00 N ATOM 0 H ARG A 33 35.902 10.440 3.067 1.00 0.00 H new ATOM 0 HA ARG A 33 35.644 9.411 5.040 1.00 0.00 H new ATOM 0 HB2 ARG A 33 37.983 10.595 5.312 1.00 0.00 H new ATOM 0 HB3 ARG A 33 37.125 11.583 6.478 1.00 0.00 H new ATOM 0 HG2 ARG A 33 36.423 8.885 7.049 1.00 0.00 H new ATOM 0 HG3 ARG A 33 38.153 8.898 6.767 1.00 0.00 H new ATOM 0 HD2 ARG A 33 37.954 9.359 9.071 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.248 10.930 8.353 1.00 0.00 H new ATOM 0 HE ARG A 33 35.459 10.654 8.395 1.00 0.00 H new ATOM 0 HH11 ARG A 33 38.104 10.697 10.743 1.00 0.00 H new ATOM 0 HH12 ARG A 33 37.086 11.325 12.043 1.00 0.00 H new ATOM 0 HH21 ARG A 33 34.170 11.450 10.055 1.00 0.00 H new ATOM 0 HH22 ARG A 33 34.861 11.751 11.653 1.00 0.00 H new ATOM 539 N GLN A 34 33.809 11.775 5.033 1.00 0.00 N ATOM 540 CA GLN A 34 32.638 12.504 5.517 1.00 0.00 C ATOM 541 C GLN A 34 33.011 13.491 6.630 1.00 0.00 C ATOM 542 O GLN A 34 32.190 13.812 7.489 1.00 0.00 O ATOM 543 CB GLN A 34 31.563 11.532 6.009 1.00 0.00 C ATOM 544 CG GLN A 34 30.449 11.299 5.001 1.00 0.00 C ATOM 545 CD GLN A 34 29.440 10.275 5.474 1.00 0.00 C ATOM 546 OE1 GLN A 34 28.459 10.606 6.144 1.00 0.00 O ATOM 547 NE2 GLN A 34 29.673 9.021 5.138 1.00 0.00 N ATOM 0 H GLN A 34 33.932 11.820 4.021 1.00 0.00 H new ATOM 0 HA GLN A 34 32.238 13.077 4.680 1.00 0.00 H new ATOM 0 HB2 GLN A 34 32.030 10.577 6.249 1.00 0.00 H new ATOM 0 HB3 GLN A 34 31.132 11.917 6.933 1.00 0.00 H new ATOM 0 HG2 GLN A 34 29.939 12.242 4.804 1.00 0.00 H new ATOM 0 HG3 GLN A 34 30.882 10.968 4.057 1.00 0.00 H new ATOM 0 HE21 GLN A 34 30.496 8.786 4.583 1.00 0.00 H new ATOM 0 HE22 GLN A 34 29.030 8.286 5.434 1.00 0.00 H new ATOM 556 N ARG A 35 34.244 13.981 6.605 1.00 0.00 N ATOM 557 CA ARG A 35 34.725 14.881 7.645 1.00 0.00 C ATOM 558 C ARG A 35 34.715 16.332 7.163 1.00 0.00 C ATOM 559 O ARG A 35 35.756 16.990 7.128 1.00 0.00 O ATOM 560 CB ARG A 35 36.134 14.478 8.091 1.00 0.00 C ATOM 561 CG ARG A 35 36.368 14.653 9.583 1.00 0.00 C ATOM 562 CD ARG A 35 37.833 14.909 9.890 1.00 0.00 C ATOM 563 NE ARG A 35 38.225 16.284 9.581 1.00 0.00 N ATOM 564 CZ ARG A 35 38.215 17.285 10.463 1.00 0.00 C ATOM 565 NH1 ARG A 35 37.845 17.069 11.720 1.00 0.00 N ATOM 566 NH2 ARG A 35 38.594 18.499 10.086 1.00 0.00 N ATOM 0 H ARG A 35 34.928 13.771 5.878 1.00 0.00 H new ATOM 0 HA ARG A 35 34.051 14.802 8.498 1.00 0.00 H new ATOM 0 HB2 ARG A 35 36.308 13.436 7.823 1.00 0.00 H new ATOM 0 HB3 ARG A 35 36.865 15.074 7.544 1.00 0.00 H new ATOM 0 HG2 ARG A 35 35.767 15.484 9.952 1.00 0.00 H new ATOM 0 HG3 ARG A 35 36.035 13.760 10.112 1.00 0.00 H new ATOM 0 HD2 ARG A 35 38.024 14.706 10.944 1.00 0.00 H new ATOM 0 HD3 ARG A 35 38.450 14.218 9.315 1.00 0.00 H new ATOM 0 HE ARG A 35 38.526 16.491 8.629 1.00 0.00 H new ATOM 0 HH11 ARG A 35 37.566 16.134 12.016 1.00 0.00 H new ATOM 0 HH12 ARG A 35 37.840 17.839 12.389 1.00 0.00 H new ATOM 0 HH21 ARG A 35 38.892 18.665 9.125 1.00 0.00 H new ATOM 0 HH22 ARG A 35 38.588 19.267 10.757 1.00 0.00 H new ATOM 580 N TYR A 36 33.525 16.806 6.794 1.00 0.00 N ATOM 581 CA TYR A 36 33.324 18.187 6.342 1.00 0.00 C ATOM 582 C TYR A 36 34.182 18.508 5.116 1.00 0.00 C ATOM 583 O TYR A 36 35.197 19.228 5.259 1.00 0.00 O ATOM 584 CB TYR A 36 33.623 19.172 7.478 1.00 0.00 C ATOM 585 CG TYR A 36 32.494 19.310 8.478 1.00 0.00 C ATOM 586 CD1 TYR A 36 32.398 18.458 9.572 1.00 0.00 C ATOM 587 CD2 TYR A 36 31.529 20.296 8.330 1.00 0.00 C ATOM 588 CE1 TYR A 36 31.370 18.587 10.486 1.00 0.00 C ATOM 589 CE2 TYR A 36 30.501 20.431 9.242 1.00 0.00 C ATOM 590 CZ TYR A 36 30.425 19.573 10.315 1.00 0.00 C ATOM 591 OH TYR A 36 29.405 19.707 11.227 1.00 0.00 O ATOM 0 H TYR A 36 32.673 16.246 6.799 1.00 0.00 H new ATOM 0 HA TYR A 36 32.279 18.291 6.051 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.522 18.847 8.001 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.839 20.151 7.050 1.00 0.00 H new ATOM 0 HD1 TYR A 36 33.138 17.684 9.710 1.00 0.00 H new ATOM 0 HD2 TYR A 36 31.583 20.969 7.487 1.00 0.00 H new ATOM 0 HE1 TYR A 36 31.308 17.917 11.331 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.760 21.206 9.114 1.00 0.00 H new ATOM 0 HH TYR A 36 28.824 20.451 10.962 1.00 0.00 H new HETATM 601 N NH2 A 37 33.810 18.008 3.947 1.00 0.00 N TER 604 NH2 A 37