USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 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 Single : A 1 TYR N :NH3+ -146:sc= 0.271 (180deg=-0.551) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.0156 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -0.154 K(o=-0.15,f=-0.88) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0504 K(o=-0.05,f=-0.57) USER MOD Single : A 32 THR OG1 : rot 13:sc= -0.538 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 1.970 -10.158 -7.656 1.00 0.00 N ATOM 2 CA TYR A 1 2.501 -10.005 -6.283 1.00 0.00 C ATOM 3 C TYR A 1 2.494 -8.514 -5.904 1.00 0.00 C ATOM 4 O TYR A 1 3.524 -7.850 -6.011 1.00 0.00 O ATOM 5 CB TYR A 1 3.886 -10.682 -6.169 1.00 0.00 C ATOM 6 CG TYR A 1 4.238 -11.200 -4.783 1.00 0.00 C ATOM 7 CD1 TYR A 1 4.725 -10.323 -3.794 1.00 0.00 C ATOM 8 CD2 TYR A 1 4.118 -12.575 -4.494 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.071 -10.819 -2.522 1.00 0.00 C ATOM 10 CE2 TYR A 1 4.447 -13.074 -3.219 1.00 0.00 C ATOM 11 CZ TYR A 1 4.933 -12.193 -2.230 1.00 0.00 C ATOM 12 OH TYR A 1 5.325 -12.657 -1.014 1.00 0.00 O ATOM 0 H1 TYR A 1 1.443 -11.052 -7.727 1.00 0.00 H new ATOM 0 H2 TYR A 1 1.335 -9.364 -7.873 1.00 0.00 H new ATOM 0 H3 TYR A 1 2.758 -10.166 -8.334 1.00 0.00 H new ATOM 0 HA TYR A 1 1.866 -10.515 -5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 1 3.926 -11.514 -6.872 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.649 -9.967 -6.478 1.00 0.00 H new ATOM 0 HD1 TYR A 1 4.833 -9.271 -4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 1 3.770 -13.253 -5.259 1.00 0.00 H new ATOM 0 HE1 TYR A 1 5.444 -10.144 -1.766 1.00 0.00 H new ATOM 0 HE2 TYR A 1 4.328 -14.125 -3.000 1.00 0.00 H new ATOM 0 HH TYR A 1 5.165 -13.623 -0.965 1.00 0.00 H new ATOM 24 N PRO A 2 1.321 -7.937 -5.571 1.00 0.00 N ATOM 25 CA PRO A 2 1.201 -6.518 -5.242 1.00 0.00 C ATOM 26 C PRO A 2 1.698 -6.235 -3.818 1.00 0.00 C ATOM 27 O PRO A 2 1.043 -6.600 -2.844 1.00 0.00 O ATOM 28 CB PRO A 2 -0.275 -6.163 -5.424 1.00 0.00 C ATOM 29 CG PRO A 2 -1.024 -7.488 -5.272 1.00 0.00 C ATOM 30 CD PRO A 2 0.015 -8.586 -5.516 1.00 0.00 C ATOM 0 HA PRO A 2 1.823 -5.902 -5.891 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.601 -5.438 -4.678 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -0.456 -5.718 -6.402 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.461 -7.578 -4.278 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.843 -7.559 -5.988 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.013 -9.327 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.193 -9.113 -6.447 1.00 0.00 H new ATOM 38 N ALA A 3 2.873 -5.605 -3.713 1.00 0.00 N ATOM 39 CA ALA A 3 3.529 -5.262 -2.448 1.00 0.00 C ATOM 40 C ALA A 3 4.627 -4.197 -2.663 1.00 0.00 C ATOM 41 O ALA A 3 5.758 -4.321 -2.191 1.00 0.00 O ATOM 42 CB ALA A 3 4.021 -6.556 -1.764 1.00 0.00 C ATOM 0 H ALA A 3 3.409 -5.311 -4.530 1.00 0.00 H new ATOM 0 HA ALA A 3 2.819 -4.795 -1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.510 -6.307 -0.822 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.171 -7.210 -1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.730 -7.066 -2.417 1.00 0.00 H new ATOM 48 N LYS A 4 4.286 -3.124 -3.391 1.00 0.00 N ATOM 49 CA LYS A 4 5.197 -2.006 -3.653 1.00 0.00 C ATOM 50 C LYS A 4 4.467 -0.661 -3.519 1.00 0.00 C ATOM 51 O LYS A 4 4.170 -0.019 -4.525 1.00 0.00 O ATOM 52 CB LYS A 4 5.882 -2.216 -5.014 1.00 0.00 C ATOM 53 CG LYS A 4 7.149 -1.361 -5.172 1.00 0.00 C ATOM 54 CD LYS A 4 8.309 -1.811 -4.265 1.00 0.00 C ATOM 55 CE LYS A 4 8.551 -0.821 -3.117 1.00 0.00 C ATOM 56 NZ LYS A 4 9.974 -0.819 -2.709 1.00 0.00 N ATOM 0 H LYS A 4 3.366 -3.009 -3.816 1.00 0.00 H new ATOM 0 HA LYS A 4 5.987 -1.977 -2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.141 -3.269 -5.128 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.181 -1.972 -5.812 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.475 -1.397 -6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.907 -0.322 -4.950 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.089 -2.797 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.218 -1.909 -4.859 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.257 0.181 -3.428 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.925 -1.087 -2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.111 -0.142 -1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.245 -1.771 -2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.567 -0.543 -3.518 1.00 0.00 H new ATOM 70 N PRO A 5 4.126 -0.254 -2.283 1.00 0.00 N ATOM 71 CA PRO A 5 3.500 1.035 -2.042 1.00 0.00 C ATOM 72 C PRO A 5 4.507 2.178 -2.191 1.00 0.00 C ATOM 73 O PRO A 5 5.715 1.979 -2.039 1.00 0.00 O ATOM 74 CB PRO A 5 2.961 0.947 -0.620 1.00 0.00 C ATOM 75 CG PRO A 5 3.814 -0.100 0.090 1.00 0.00 C ATOM 76 CD PRO A 5 4.416 -0.943 -1.030 1.00 0.00 C ATOM 0 HA PRO A 5 2.710 1.248 -2.762 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.029 1.912 -0.117 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.910 0.660 -0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.592 0.368 0.694 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.211 -0.710 0.763 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.491 -1.057 -0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.987 -1.945 -1.032 1.00 0.00 H new ATOM 84 N GLU A 6 3.994 3.388 -2.424 1.00 0.00 N ATOM 85 CA GLU A 6 4.800 4.599 -2.548 1.00 0.00 C ATOM 86 C GLU A 6 4.122 5.772 -1.834 1.00 0.00 C ATOM 87 O GLU A 6 2.906 5.785 -1.650 1.00 0.00 O ATOM 88 CB GLU A 6 5.042 4.915 -4.038 1.00 0.00 C ATOM 89 CG GLU A 6 6.420 5.543 -4.305 1.00 0.00 C ATOM 90 CD GLU A 6 7.176 4.804 -5.417 1.00 0.00 C ATOM 91 OE1 GLU A 6 7.632 3.670 -5.144 1.00 0.00 O ATOM 92 OE2 GLU A 6 7.313 5.403 -6.512 1.00 0.00 O ATOM 0 H GLU A 6 2.993 3.554 -2.533 1.00 0.00 H new ATOM 0 HA GLU A 6 5.766 4.436 -2.070 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.949 3.997 -4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.265 5.594 -4.390 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.295 6.589 -4.584 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.011 5.525 -3.389 1.00 0.00 H new ATOM 99 N TYR A 7 4.919 6.763 -1.437 1.00 0.00 N ATOM 100 CA TYR A 7 4.474 7.939 -0.702 1.00 0.00 C ATOM 101 C TYR A 7 5.251 9.157 -1.227 1.00 0.00 C ATOM 102 O TYR A 7 6.417 9.331 -0.861 1.00 0.00 O ATOM 103 CB TYR A 7 4.677 7.693 0.802 1.00 0.00 C ATOM 104 CG TYR A 7 4.116 8.787 1.694 1.00 0.00 C ATOM 105 CD1 TYR A 7 4.866 9.955 1.938 1.00 0.00 C ATOM 106 CD2 TYR A 7 2.833 8.649 2.262 1.00 0.00 C ATOM 107 CE1 TYR A 7 4.325 11.001 2.708 1.00 0.00 C ATOM 108 CE2 TYR A 7 2.292 9.686 3.047 1.00 0.00 C ATOM 109 CZ TYR A 7 3.027 10.875 3.251 1.00 0.00 C ATOM 110 OH TYR A 7 2.467 11.907 3.939 1.00 0.00 O ATOM 0 H TYR A 7 5.921 6.767 -1.625 1.00 0.00 H new ATOM 0 HA TYR A 7 3.412 8.136 -0.851 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.209 6.746 1.070 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.744 7.589 1.001 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.862 10.048 1.531 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.264 7.746 2.095 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.901 11.898 2.883 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.315 9.572 3.493 1.00 0.00 H new ATOM 0 HH TYR A 7 1.571 11.650 4.242 1.00 0.00 H new ATOM 120 N PRO A 8 4.671 9.961 -2.138 1.00 0.00 N ATOM 121 CA PRO A 8 5.311 11.191 -2.580 1.00 0.00 C ATOM 122 C PRO A 8 5.332 12.226 -1.445 1.00 0.00 C ATOM 123 O PRO A 8 4.509 12.181 -0.530 1.00 0.00 O ATOM 124 CB PRO A 8 4.520 11.659 -3.806 1.00 0.00 C ATOM 125 CG PRO A 8 3.169 10.943 -3.726 1.00 0.00 C ATOM 126 CD PRO A 8 3.336 9.823 -2.701 1.00 0.00 C ATOM 0 HA PRO A 8 6.357 11.042 -2.849 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.390 12.741 -3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.043 11.407 -4.729 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.381 11.633 -3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.884 10.541 -4.698 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.578 9.897 -1.921 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.214 8.847 -3.172 1.00 0.00 H new ATOM 134 N GLY A 9 6.278 13.170 -1.514 1.00 0.00 N ATOM 135 CA GLY A 9 6.372 14.270 -0.555 1.00 0.00 C ATOM 136 C GLY A 9 5.152 15.199 -0.585 1.00 0.00 C ATOM 137 O GLY A 9 4.276 15.091 -1.449 1.00 0.00 O ATOM 0 H GLY A 9 6.998 13.190 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.485 13.861 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.270 14.852 -0.765 1.00 0.00 H new ATOM 141 N GLU A 10 5.110 16.140 0.363 1.00 0.00 N ATOM 142 CA GLU A 10 4.007 17.095 0.515 1.00 0.00 C ATOM 143 C GLU A 10 3.998 18.132 -0.628 1.00 0.00 C ATOM 144 O GLU A 10 4.500 19.246 -0.498 1.00 0.00 O ATOM 145 CB GLU A 10 4.040 17.716 1.929 1.00 0.00 C ATOM 146 CG GLU A 10 2.626 17.809 2.516 1.00 0.00 C ATOM 147 CD GLU A 10 2.647 18.290 3.973 1.00 0.00 C ATOM 148 OE1 GLU A 10 2.978 19.478 4.186 1.00 0.00 O ATOM 149 OE2 GLU A 10 2.307 17.469 4.855 1.00 0.00 O ATOM 0 H GLU A 10 5.850 16.262 1.055 1.00 0.00 H new ATOM 0 HA GLU A 10 3.055 16.571 0.427 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.671 17.112 2.582 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.486 18.709 1.885 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.027 18.493 1.915 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.145 16.833 2.462 1.00 0.00 H new ATOM 156 N ASP A 11 3.453 17.721 -1.776 1.00 0.00 N ATOM 157 CA ASP A 11 3.438 18.487 -3.029 1.00 0.00 C ATOM 158 C ASP A 11 2.147 18.246 -3.819 1.00 0.00 C ATOM 159 O ASP A 11 1.472 19.190 -4.220 1.00 0.00 O ATOM 160 CB ASP A 11 4.659 18.092 -3.876 1.00 0.00 C ATOM 161 CG ASP A 11 5.067 19.222 -4.817 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.501 19.270 -5.931 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.952 20.003 -4.399 1.00 0.00 O ATOM 0 H ASP A 11 2.994 16.815 -1.864 1.00 0.00 H new ATOM 0 HA ASP A 11 3.481 19.549 -2.787 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.494 17.842 -3.221 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.429 17.198 -4.455 1.00 0.00 H new ATOM 168 N ALA A 12 1.780 16.970 -3.998 1.00 0.00 N ATOM 169 CA ALA A 12 0.539 16.555 -4.638 1.00 0.00 C ATOM 170 C ALA A 12 -0.708 17.151 -3.957 1.00 0.00 C ATOM 171 O ALA A 12 -0.677 17.597 -2.807 1.00 0.00 O ATOM 172 CB ALA A 12 0.491 15.027 -4.613 1.00 0.00 C ATOM 0 H ALA A 12 2.355 16.185 -3.693 1.00 0.00 H new ATOM 0 HA ALA A 12 0.526 16.929 -5.662 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.429 14.684 -5.086 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.348 14.627 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.519 14.679 -3.580 1.00 0.00 H new ATOM 178 N SER A 13 -1.831 17.113 -4.681 1.00 0.00 N ATOM 179 CA SER A 13 -3.094 17.673 -4.205 1.00 0.00 C ATOM 180 C SER A 13 -3.637 16.925 -2.975 1.00 0.00 C ATOM 181 O SER A 13 -3.355 15.734 -2.804 1.00 0.00 O ATOM 182 CB SER A 13 -4.134 17.664 -5.335 1.00 0.00 C ATOM 183 OG SER A 13 -4.344 18.988 -5.776 1.00 0.00 O ATOM 0 H SER A 13 -1.887 16.694 -5.609 1.00 0.00 H new ATOM 0 HA SER A 13 -2.899 18.700 -3.897 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.788 17.043 -6.161 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.070 17.232 -4.982 1.00 0.00 H new ATOM 0 HG SER A 13 -5.006 18.991 -6.499 1.00 0.00 H new ATOM 189 N PRO A 14 -4.524 17.563 -2.182 1.00 0.00 N ATOM 190 CA PRO A 14 -5.160 16.937 -1.021 1.00 0.00 C ATOM 191 C PRO A 14 -6.143 15.813 -1.402 1.00 0.00 C ATOM 192 O PRO A 14 -6.633 15.102 -0.523 1.00 0.00 O ATOM 193 CB PRO A 14 -5.844 18.080 -0.262 1.00 0.00 C ATOM 194 CG PRO A 14 -6.056 19.191 -1.292 1.00 0.00 C ATOM 195 CD PRO A 14 -5.076 18.891 -2.424 1.00 0.00 C ATOM 0 HA PRO A 14 -4.420 16.432 -0.400 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.793 17.755 0.164 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.225 18.426 0.566 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.084 19.199 -1.655 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.864 20.172 -0.856 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.582 18.927 -3.389 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.282 19.637 -2.452 1.00 0.00 H new ATOM 203 N GLU A 15 -6.401 15.635 -2.705 1.00 0.00 N ATOM 204 CA GLU A 15 -7.251 14.592 -3.273 1.00 0.00 C ATOM 205 C GLU A 15 -6.444 13.393 -3.777 1.00 0.00 C ATOM 206 O GLU A 15 -6.790 12.266 -3.433 1.00 0.00 O ATOM 207 CB GLU A 15 -8.083 15.153 -4.435 1.00 0.00 C ATOM 208 CG GLU A 15 -9.464 14.483 -4.485 1.00 0.00 C ATOM 209 CD GLU A 15 -10.519 15.339 -3.782 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.837 16.415 -4.335 1.00 0.00 O ATOM 211 OE2 GLU A 15 -10.994 14.902 -2.710 1.00 0.00 O ATOM 0 H GLU A 15 -6.003 16.244 -3.420 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.904 14.251 -2.470 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.200 16.230 -4.319 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.559 14.989 -5.377 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.755 14.321 -5.523 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.413 13.502 -4.012 1.00 0.00 H new ATOM 218 N GLU A 16 -5.387 13.625 -4.579 1.00 0.00 N ATOM 219 CA GLU A 16 -4.537 12.568 -5.141 1.00 0.00 C ATOM 220 C GLU A 16 -4.087 11.638 -4.019 1.00 0.00 C ATOM 221 O GLU A 16 -4.372 10.452 -4.073 1.00 0.00 O ATOM 222 CB GLU A 16 -3.332 13.155 -5.909 1.00 0.00 C ATOM 223 CG GLU A 16 -2.880 12.300 -7.108 1.00 0.00 C ATOM 224 CD GLU A 16 -2.465 10.868 -6.744 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.352 10.717 -6.191 1.00 0.00 O ATOM 226 OE2 GLU A 16 -3.249 9.944 -7.057 1.00 0.00 O ATOM 0 H GLU A 16 -5.100 14.564 -4.855 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.116 11.996 -5.866 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.591 14.153 -6.264 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.495 13.269 -5.220 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.691 12.257 -7.834 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.041 12.796 -7.596 1.00 0.00 H new ATOM 233 N LEU A 17 -3.496 12.185 -2.951 1.00 0.00 N ATOM 234 CA LEU A 17 -3.026 11.386 -1.819 1.00 0.00 C ATOM 235 C LEU A 17 -4.170 10.708 -1.062 1.00 0.00 C ATOM 236 O LEU A 17 -4.069 9.528 -0.739 1.00 0.00 O ATOM 237 CB LEU A 17 -2.178 12.240 -0.864 1.00 0.00 C ATOM 238 CG LEU A 17 -1.135 13.142 -1.553 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.226 13.773 -0.496 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.327 12.386 -2.615 1.00 0.00 C ATOM 0 H LEU A 17 -3.332 13.187 -2.849 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.403 10.592 -2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.844 12.867 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.662 11.578 -0.169 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.664 13.934 -2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.511 14.411 -0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.826 14.371 0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.285 12.987 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.395 13.062 -3.073 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.201 11.555 -2.147 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.001 12.003 -3.381 1.00 0.00 H new ATOM 252 N SER A 18 -5.268 11.434 -0.817 1.00 0.00 N ATOM 253 CA SER A 18 -6.499 10.900 -0.219 1.00 0.00 C ATOM 254 C SER A 18 -7.037 9.678 -0.977 1.00 0.00 C ATOM 255 O SER A 18 -7.493 8.721 -0.350 1.00 0.00 O ATOM 256 CB SER A 18 -7.564 12.004 -0.157 1.00 0.00 C ATOM 257 OG SER A 18 -7.638 12.541 1.148 1.00 0.00 O ATOM 0 H SER A 18 -5.327 12.429 -1.033 1.00 0.00 H new ATOM 0 HA SER A 18 -6.257 10.564 0.789 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.322 12.793 -0.869 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.534 11.600 -0.447 1.00 0.00 H new ATOM 0 HG SER A 18 -8.319 13.245 1.174 1.00 0.00 H new ATOM 263 N ARG A 19 -6.949 9.689 -2.314 1.00 0.00 N ATOM 264 CA ARG A 19 -7.278 8.571 -3.209 1.00 0.00 C ATOM 265 C ARG A 19 -6.187 7.496 -3.217 1.00 0.00 C ATOM 266 O ARG A 19 -6.486 6.323 -3.000 1.00 0.00 O ATOM 267 CB ARG A 19 -7.534 9.130 -4.621 1.00 0.00 C ATOM 268 CG ARG A 19 -8.989 9.600 -4.752 1.00 0.00 C ATOM 269 CD ARG A 19 -9.172 10.544 -5.946 1.00 0.00 C ATOM 270 NE ARG A 19 -10.536 11.103 -5.971 1.00 0.00 N ATOM 271 CZ ARG A 19 -11.173 11.639 -7.007 1.00 0.00 C ATOM 272 NH1 ARG A 19 -10.628 11.741 -8.196 1.00 0.00 N ATOM 273 NH2 ARG A 19 -12.396 12.089 -6.864 1.00 0.00 N ATOM 0 H ARG A 19 -6.633 10.514 -2.824 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.178 8.078 -2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.857 9.961 -4.819 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.324 8.363 -5.367 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.642 8.735 -4.868 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.292 10.108 -3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.444 11.353 -5.890 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.978 10.005 -6.874 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.051 11.075 -5.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.679 11.402 -8.353 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.153 12.160 -8.964 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.859 12.028 -5.957 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.884 12.500 -7.659 1.00 0.00 H new ATOM 287 N TYR A 20 -4.926 7.883 -3.419 1.00 0.00 N ATOM 288 CA TYR A 20 -3.740 7.024 -3.434 1.00 0.00 C ATOM 289 C TYR A 20 -3.677 6.147 -2.182 1.00 0.00 C ATOM 290 O TYR A 20 -3.439 4.942 -2.271 1.00 0.00 O ATOM 291 CB TYR A 20 -2.474 7.894 -3.544 1.00 0.00 C ATOM 292 CG TYR A 20 -1.223 7.139 -3.953 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.680 6.137 -3.124 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.610 7.429 -5.189 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.409 5.368 -3.565 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.502 6.682 -5.622 1.00 0.00 C ATOM 297 CZ TYR A 20 0.992 5.626 -4.822 1.00 0.00 C ATOM 298 OH TYR A 20 2.013 4.842 -5.258 1.00 0.00 O ATOM 0 H TYR A 20 -4.691 8.861 -3.586 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.801 6.363 -4.299 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.656 8.688 -4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.294 8.375 -2.582 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.103 5.960 -2.146 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.995 8.227 -5.806 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.800 4.578 -2.941 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.979 6.916 -6.563 1.00 0.00 H new ATOM 0 HH TYR A 20 2.305 5.147 -6.142 1.00 0.00 H new ATOM 308 N TYR A 21 -3.937 6.743 -1.012 1.00 0.00 N ATOM 309 CA TYR A 21 -4.031 6.070 0.282 1.00 0.00 C ATOM 310 C TYR A 21 -4.857 4.787 0.216 1.00 0.00 C ATOM 311 O TYR A 21 -4.469 3.784 0.812 1.00 0.00 O ATOM 312 CB TYR A 21 -4.666 7.012 1.323 1.00 0.00 C ATOM 313 CG TYR A 21 -3.709 7.564 2.356 1.00 0.00 C ATOM 314 CD1 TYR A 21 -2.941 6.682 3.142 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.626 8.954 2.567 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.068 7.189 4.123 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.765 9.464 3.556 1.00 0.00 C ATOM 318 CZ TYR A 21 -1.976 8.584 4.327 1.00 0.00 C ATOM 319 OH TYR A 21 -1.131 9.085 5.266 1.00 0.00 O ATOM 0 H TYR A 21 -4.093 7.748 -0.942 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.014 5.805 0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.132 7.847 0.799 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.462 6.475 1.838 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.022 5.616 2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.223 9.628 1.970 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.471 6.514 4.718 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.708 10.529 3.725 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.193 10.063 5.273 1.00 0.00 H new ATOM 329 N ALA A 22 -5.986 4.822 -0.503 1.00 0.00 N ATOM 330 CA ALA A 22 -6.850 3.673 -0.715 1.00 0.00 C ATOM 331 C ALA A 22 -6.113 2.552 -1.457 1.00 0.00 C ATOM 332 O ALA A 22 -6.128 1.423 -0.984 1.00 0.00 O ATOM 333 CB ALA A 22 -8.115 4.112 -1.463 1.00 0.00 C ATOM 0 H ALA A 22 -6.323 5.670 -0.959 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.144 3.268 0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.762 3.249 -1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.645 4.860 -0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.838 4.539 -2.427 1.00 0.00 H new ATOM 339 N SER A 23 -5.421 2.858 -2.566 1.00 0.00 N ATOM 340 CA SER A 23 -4.553 1.906 -3.281 1.00 0.00 C ATOM 341 C SER A 23 -3.473 1.313 -2.369 1.00 0.00 C ATOM 342 O SER A 23 -3.230 0.104 -2.401 1.00 0.00 O ATOM 343 CB SER A 23 -3.899 2.573 -4.502 1.00 0.00 C ATOM 344 OG SER A 23 -4.596 2.207 -5.677 1.00 0.00 O ATOM 0 H SER A 23 -5.448 3.782 -2.997 1.00 0.00 H new ATOM 0 HA SER A 23 -5.191 1.089 -3.618 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.909 3.657 -4.385 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.855 2.270 -4.578 1.00 0.00 H new ATOM 0 HG SER A 23 -4.177 2.635 -6.453 1.00 0.00 H new ATOM 350 N LEU A 24 -2.862 2.152 -1.525 1.00 0.00 N ATOM 351 CA LEU A 24 -1.894 1.732 -0.514 1.00 0.00 C ATOM 352 C LEU A 24 -2.531 0.741 0.471 1.00 0.00 C ATOM 353 O LEU A 24 -2.061 -0.385 0.596 1.00 0.00 O ATOM 354 CB LEU A 24 -1.300 2.983 0.172 1.00 0.00 C ATOM 355 CG LEU A 24 0.235 2.935 0.264 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.827 4.342 0.312 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.702 2.155 1.501 1.00 0.00 C ATOM 0 H LEU A 24 -3.031 3.158 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.069 1.195 -0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.599 3.873 -0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.718 3.076 1.175 1.00 0.00 H new ATOM 0 HG LEU A 24 0.587 2.423 -0.632 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.913 4.278 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.549 4.885 -0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.442 4.869 1.185 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.791 2.142 1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.318 2.636 2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.328 1.132 1.449 1.00 0.00 H new ATOM 369 N ARG A 25 -3.633 1.121 1.128 1.00 0.00 N ATOM 370 CA ARG A 25 -4.364 0.269 2.079 1.00 0.00 C ATOM 371 C ARG A 25 -4.903 -1.012 1.438 1.00 0.00 C ATOM 372 O ARG A 25 -4.863 -2.072 2.060 1.00 0.00 O ATOM 373 CB ARG A 25 -5.514 1.067 2.708 1.00 0.00 C ATOM 374 CG ARG A 25 -5.683 0.696 4.188 1.00 0.00 C ATOM 375 CD ARG A 25 -6.884 1.418 4.817 1.00 0.00 C ATOM 376 NE ARG A 25 -6.771 2.887 4.713 1.00 0.00 N ATOM 377 CZ ARG A 25 -5.924 3.673 5.366 1.00 0.00 C ATOM 378 NH1 ARG A 25 -5.110 3.205 6.283 1.00 0.00 N ATOM 379 NH2 ARG A 25 -5.877 4.957 5.104 1.00 0.00 N ATOM 0 H ARG A 25 -4.051 2.045 1.013 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.655 -0.038 2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.316 2.135 2.616 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.440 0.867 2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.816 -0.382 4.281 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.776 0.953 4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.800 1.090 4.326 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.966 1.135 5.866 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.414 3.348 4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.117 2.211 6.512 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.471 3.835 6.767 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.493 5.356 4.396 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.224 5.557 5.609 1.00 0.00 H new ATOM 393 N HIS A 26 -5.391 -0.919 0.198 1.00 0.00 N ATOM 394 CA HIS A 26 -5.891 -2.038 -0.590 1.00 0.00 C ATOM 395 C HIS A 26 -4.835 -3.137 -0.713 1.00 0.00 C ATOM 396 O HIS A 26 -5.166 -4.298 -0.474 1.00 0.00 O ATOM 397 CB HIS A 26 -6.359 -1.569 -1.977 1.00 0.00 C ATOM 398 CG HIS A 26 -6.880 -2.694 -2.841 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.303 -3.926 -2.392 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.963 -2.706 -4.208 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.639 -4.660 -3.463 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.442 -3.964 -4.593 1.00 0.00 N ATOM 0 H HIS A 26 -5.449 -0.030 -0.298 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.752 -2.456 -0.068 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.142 -0.820 -1.855 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.529 -1.082 -2.488 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.352 -4.226 -1.418 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.705 -1.892 -4.870 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -8.016 -5.671 -3.422 1.00 0.00 H new ATOM 410 N TYR A 27 -3.581 -2.774 -1.024 1.00 0.00 N ATOM 411 CA TYR A 27 -2.440 -3.694 -0.992 1.00 0.00 C ATOM 412 C TYR A 27 -2.400 -4.479 0.328 1.00 0.00 C ATOM 413 O TYR A 27 -2.394 -5.711 0.299 1.00 0.00 O ATOM 414 CB TYR A 27 -1.114 -2.948 -1.276 1.00 0.00 C ATOM 415 CG TYR A 27 0.031 -3.266 -0.318 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.499 -4.590 -0.202 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.544 -2.272 0.539 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.446 -4.920 0.784 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.501 -2.600 1.519 1.00 0.00 C ATOM 420 CZ TYR A 27 1.953 -3.929 1.644 1.00 0.00 C ATOM 421 OH TYR A 27 2.887 -4.257 2.575 1.00 0.00 O ATOM 0 H TYR A 27 -3.331 -1.826 -1.306 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.568 -4.425 -1.790 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.793 -3.184 -2.291 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.306 -1.875 -1.244 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.130 -5.353 -0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.201 -1.252 0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.786 -5.940 0.881 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.888 -1.834 2.174 1.00 0.00 H new ATOM 0 HH TYR A 27 3.133 -3.458 3.087 1.00 0.00 H new ATOM 431 N LEU A 28 -2.393 -3.790 1.480 1.00 0.00 N ATOM 432 CA LEU A 28 -2.386 -4.461 2.781 1.00 0.00 C ATOM 433 C LEU A 28 -3.593 -5.393 2.907 1.00 0.00 C ATOM 434 O LEU A 28 -3.410 -6.558 3.250 1.00 0.00 O ATOM 435 CB LEU A 28 -2.319 -3.464 3.952 1.00 0.00 C ATOM 436 CG LEU A 28 -0.941 -2.779 4.080 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.994 -1.311 3.651 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.422 -2.845 5.517 1.00 0.00 C ATOM 0 H LEU A 28 -2.392 -2.771 1.533 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.479 -5.062 2.836 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.087 -2.702 3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.547 -3.987 4.881 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.266 -3.322 3.418 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.005 -0.865 3.756 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.312 -1.247 2.610 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.703 -0.773 4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.550 -2.355 5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.124 -2.340 6.181 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.321 -3.887 5.820 1.00 0.00 H new ATOM 450 N ASN A 29 -4.791 -4.926 2.530 1.00 0.00 N ATOM 451 CA ASN A 29 -6.023 -5.726 2.498 1.00 0.00 C ATOM 452 C ASN A 29 -5.929 -6.986 1.601 1.00 0.00 C ATOM 453 O ASN A 29 -6.688 -7.942 1.774 1.00 0.00 O ATOM 454 CB ASN A 29 -7.207 -4.838 2.059 1.00 0.00 C ATOM 455 CG ASN A 29 -8.401 -4.889 3.009 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.620 -5.817 3.771 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.239 -3.873 2.975 1.00 0.00 N ATOM 0 H ASN A 29 -4.934 -3.961 2.232 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.182 -6.095 3.511 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.864 -3.807 1.976 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.532 -5.147 1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.059 -3.868 3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.067 -3.091 2.343 1.00 0.00 H new ATOM 464 N LEU A 30 -5.010 -6.987 0.626 1.00 0.00 N ATOM 465 CA LEU A 30 -4.681 -8.115 -0.246 1.00 0.00 C ATOM 466 C LEU A 30 -3.638 -9.049 0.391 1.00 0.00 C ATOM 467 O LEU A 30 -3.752 -10.271 0.274 1.00 0.00 O ATOM 468 CB LEU A 30 -4.195 -7.568 -1.608 1.00 0.00 C ATOM 469 CG LEU A 30 -5.164 -7.864 -2.766 1.00 0.00 C ATOM 470 CD1 LEU A 30 -4.735 -7.111 -4.037 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.241 -9.369 -3.058 1.00 0.00 C ATOM 0 H LEU A 30 -4.451 -6.160 0.417 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.576 -8.718 -0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.054 -6.490 -1.529 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.222 -8.001 -1.839 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.153 -7.520 -2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.433 -7.333 -4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.735 -6.039 -3.842 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.733 -7.427 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.934 -9.545 -3.881 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.252 -9.738 -3.331 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.592 -9.894 -2.170 1.00 0.00 H new ATOM 483 N VAL A 31 -2.650 -8.490 1.101 1.00 0.00 N ATOM 484 CA VAL A 31 -1.679 -9.245 1.906 1.00 0.00 C ATOM 485 C VAL A 31 -2.328 -9.894 3.135 1.00 0.00 C ATOM 486 O VAL A 31 -1.930 -10.993 3.522 1.00 0.00 O ATOM 487 CB VAL A 31 -0.465 -8.349 2.245 1.00 0.00 C ATOM 488 CG1 VAL A 31 0.346 -8.791 3.472 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.464 -8.325 1.019 1.00 0.00 C ATOM 0 H VAL A 31 -2.500 -7.482 1.133 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.306 -10.082 1.315 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.865 -7.367 2.496 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.175 -8.101 3.628 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.297 -8.791 4.352 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.736 -9.795 3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.330 -7.699 1.231 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.795 -9.339 0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.075 -7.921 0.162 1.00 0.00 H new ATOM 499 N THR A 32 -3.410 -9.321 3.673 1.00 0.00 N ATOM 500 CA THR A 32 -4.220 -9.901 4.759 1.00 0.00 C ATOM 501 C THR A 32 -5.110 -11.071 4.315 1.00 0.00 C ATOM 502 O THR A 32 -6.060 -11.427 5.011 1.00 0.00 O ATOM 503 CB THR A 32 -5.041 -8.818 5.480 1.00 0.00 C ATOM 504 OG1 THR A 32 -5.854 -8.103 4.584 1.00 0.00 O ATOM 505 CG2 THR A 32 -4.140 -7.809 6.204 1.00 0.00 C ATOM 0 H THR A 32 -3.759 -8.416 3.359 1.00 0.00 H new ATOM 0 HA THR A 32 -3.506 -10.326 5.465 1.00 0.00 H new ATOM 0 HB THR A 32 -5.661 -9.346 6.205 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.889 -8.575 3.726 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.758 -7.061 6.701 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.534 -8.329 6.945 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.488 -7.319 5.481 1.00 0.00 H new ATOM 513 N ARG A 33 -4.818 -11.685 3.160 1.00 0.00 N ATOM 514 CA ARG A 33 -5.500 -12.882 2.661 1.00 0.00 C ATOM 515 C ARG A 33 -4.570 -13.970 2.118 1.00 0.00 C ATOM 516 O ARG A 33 -5.058 -14.927 1.528 1.00 0.00 O ATOM 517 CB ARG A 33 -6.570 -12.472 1.629 1.00 0.00 C ATOM 518 CG ARG A 33 -7.948 -13.048 2.002 1.00 0.00 C ATOM 519 CD ARG A 33 -8.931 -11.952 2.439 1.00 0.00 C ATOM 520 NE ARG A 33 -9.873 -11.628 1.353 1.00 0.00 N ATOM 521 CZ ARG A 33 -10.973 -12.309 1.053 1.00 0.00 C ATOM 522 NH1 ARG A 33 -11.333 -13.364 1.752 1.00 0.00 N ATOM 523 NH2 ARG A 33 -11.723 -11.934 0.044 1.00 0.00 N ATOM 0 H ARG A 33 -4.084 -11.354 2.534 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.977 -13.351 3.522 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.629 -11.385 1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.280 -12.826 0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.360 -13.585 1.147 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.832 -13.773 2.808 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.483 -12.283 3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.380 -11.057 2.727 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.662 -10.810 0.782 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.764 -13.672 2.540 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.181 -13.874 1.506 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.461 -11.119 -0.511 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.568 -12.458 -0.186 1.00 0.00 H new ATOM 537 N GLN A 34 -3.256 -13.840 2.339 1.00 0.00 N ATOM 538 CA GLN A 34 -2.207 -14.722 1.817 1.00 0.00 C ATOM 539 C GLN A 34 -2.317 -14.939 0.296 1.00 0.00 C ATOM 540 O GLN A 34 -2.736 -15.994 -0.181 1.00 0.00 O ATOM 541 CB GLN A 34 -2.182 -16.042 2.610 1.00 0.00 C ATOM 542 CG GLN A 34 -0.817 -16.749 2.500 1.00 0.00 C ATOM 543 CD GLN A 34 -0.084 -16.754 3.837 1.00 0.00 C ATOM 544 OE1 GLN A 34 0.858 -16.014 4.072 1.00 0.00 O ATOM 545 NE2 GLN A 34 -0.512 -17.580 4.775 1.00 0.00 N ATOM 0 H GLN A 34 -2.880 -13.084 2.911 1.00 0.00 H new ATOM 0 HA GLN A 34 -1.247 -14.228 1.962 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.404 -15.841 3.658 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.965 -16.704 2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.963 -17.774 2.159 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.205 -16.248 1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.299 -18.202 4.587 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.056 -17.596 5.687 1.00 0.00 H new ATOM 554 N ARG A 35 -1.916 -13.922 -0.474 1.00 0.00 N ATOM 555 CA ARG A 35 -2.001 -13.902 -1.938 1.00 0.00 C ATOM 556 C ARG A 35 -0.650 -13.610 -2.576 1.00 0.00 C ATOM 557 O ARG A 35 0.270 -13.129 -1.921 1.00 0.00 O ATOM 558 CB ARG A 35 -3.046 -12.859 -2.365 1.00 0.00 C ATOM 559 CG ARG A 35 -4.475 -13.398 -2.256 1.00 0.00 C ATOM 560 CD ARG A 35 -4.797 -14.349 -3.421 1.00 0.00 C ATOM 561 NE ARG A 35 -6.232 -14.672 -3.473 1.00 0.00 N ATOM 562 CZ ARG A 35 -7.212 -13.858 -3.849 1.00 0.00 C ATOM 563 NH1 ARG A 35 -6.986 -12.614 -4.210 1.00 0.00 N ATOM 564 NH2 ARG A 35 -8.455 -14.275 -3.858 1.00 0.00 N ATOM 0 H ARG A 35 -1.513 -13.069 -0.087 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.307 -14.889 -2.285 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.946 -11.970 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.852 -12.552 -3.393 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.598 -13.923 -1.309 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.181 -12.568 -2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.492 -13.890 -4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.220 -15.267 -3.312 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.501 -15.615 -3.192 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.034 -12.247 -4.207 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.762 -12.016 -4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.675 -15.230 -3.575 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.202 -13.644 -4.148 1.00 0.00 H new ATOM 578 N TYR A 36 -0.560 -13.897 -3.875 1.00 0.00 N ATOM 579 CA TYR A 36 0.661 -13.765 -4.654 1.00 0.00 C ATOM 580 C TYR A 36 0.353 -13.480 -6.139 1.00 0.00 C ATOM 581 O TYR A 36 -0.776 -13.527 -6.616 1.00 0.00 O ATOM 582 CB TYR A 36 1.497 -15.043 -4.439 1.00 0.00 C ATOM 583 CG TYR A 36 0.866 -16.325 -4.949 1.00 0.00 C ATOM 584 CD1 TYR A 36 0.999 -16.664 -6.309 1.00 0.00 C ATOM 585 CD2 TYR A 36 0.169 -17.184 -4.074 1.00 0.00 C ATOM 586 CE1 TYR A 36 0.422 -17.843 -6.807 1.00 0.00 C ATOM 587 CE2 TYR A 36 -0.410 -18.370 -4.567 1.00 0.00 C ATOM 588 CZ TYR A 36 -0.287 -18.700 -5.935 1.00 0.00 C ATOM 589 OH TYR A 36 -0.844 -19.840 -6.423 1.00 0.00 O ATOM 0 H TYR A 36 -1.353 -14.234 -4.422 1.00 0.00 H new ATOM 0 HA TYR A 36 1.242 -12.906 -4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.462 -14.913 -4.929 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.693 -15.154 -3.373 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.548 -16.013 -6.973 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.079 -16.933 -3.027 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.520 -18.094 -7.853 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.948 -19.027 -3.899 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.295 -20.320 -5.698 1.00 0.00 H new HETATM 599 N NH2 A 37 1.361 -13.161 -6.933 1.00 0.00 N TER 602 NH2 A 37