USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= -0.0689 X(o=-0.069,f=-0.069) USER MOD Single : A 1 ASN N :NH3+ -131:sc= 0.0574 (180deg=-0.103) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -168:sc= 1.42 USER MOD Single : A 13 TYR OH : rot -65:sc= 1 USER MOD Single : A 16 ASN : amide:sc= -2.82! C(o=-2.8!,f=-7.9!) USER MOD Single : A 21 MET CE :methyl 135:sc= -0.563 (180deg=-3.16!) USER MOD Single : A 22 HIS : no HD1:sc= -8.91! K(o=-8.9!,f=-2.8) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 THR OG1 : rot 66:sc= 0.311 USER MOD Single : A 32 ASN : amide:sc= -0.75 K(o=-0.75,f=-11!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -0.368 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.036 13.695 0.225 1.00 0.00 N ATOM 2 CA ASN A 1 -7.073 12.688 0.071 1.00 0.00 C ATOM 3 C ASN A 1 -6.476 11.446 -0.593 1.00 0.00 C ATOM 4 O ASN A 1 -5.380 11.500 -1.149 1.00 0.00 O ATOM 5 CB ASN A 1 -8.210 13.199 -0.817 1.00 0.00 C ATOM 6 CG ASN A 1 -8.832 14.468 -0.234 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.517 15.581 -0.624 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.732 14.241 0.719 1.00 0.00 N ATOM 0 H1 ASN A 1 -6.046 14.058 1.200 1.00 0.00 H new ATOM 0 H2 ASN A 1 -5.108 13.271 0.023 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.211 14.477 -0.437 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.466 12.454 1.060 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.831 13.403 -1.818 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.974 12.428 -0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -10.205 15.024 1.171 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.949 13.284 0.998 1.00 0.00 H new ATOM 16 N SER A 2 -7.222 10.354 -0.512 1.00 0.00 N ATOM 17 CA SER A 2 -6.801 9.111 -1.135 1.00 0.00 C ATOM 18 C SER A 2 -7.926 8.557 -2.011 1.00 0.00 C ATOM 19 O SER A 2 -9.102 8.684 -1.672 1.00 0.00 O ATOM 20 CB SER A 2 -6.392 8.079 -0.082 1.00 0.00 C ATOM 21 OG SER A 2 -5.614 8.660 0.961 1.00 0.00 O ATOM 0 H SER A 2 -8.116 10.304 -0.024 1.00 0.00 H new ATOM 0 HA SER A 2 -5.932 9.319 -1.759 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.285 7.622 0.344 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.822 7.281 -0.558 1.00 0.00 H new ATOM 0 HG SER A 2 -5.374 7.969 1.614 1.00 0.00 H new ATOM 27 N TYR A 3 -7.526 7.955 -3.122 1.00 0.00 N ATOM 28 CA TYR A 3 -8.485 7.485 -4.105 1.00 0.00 C ATOM 29 C TYR A 3 -8.031 6.162 -4.726 1.00 0.00 C ATOM 30 O TYR A 3 -6.848 5.976 -5.003 1.00 0.00 O ATOM 31 CB TYR A 3 -8.530 8.557 -5.197 1.00 0.00 C ATOM 32 CG TYR A 3 -9.422 8.196 -6.387 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.794 8.298 -6.277 1.00 0.00 C ATOM 34 CD2 TYR A 3 -8.854 7.770 -7.570 1.00 0.00 C ATOM 35 CE1 TYR A 3 -11.633 7.959 -7.397 1.00 0.00 C ATOM 36 CE2 TYR A 3 -9.694 7.430 -8.690 1.00 0.00 C ATOM 37 CZ TYR A 3 -11.041 7.542 -8.548 1.00 0.00 C ATOM 38 OH TYR A 3 -11.833 7.221 -9.606 1.00 0.00 O ATOM 0 H TYR A 3 -6.550 7.782 -3.362 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.457 7.318 -3.642 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.884 9.491 -4.761 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.517 8.737 -5.557 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -11.238 8.632 -5.351 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.780 7.691 -7.656 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -12.708 8.034 -7.325 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.263 7.094 -9.621 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.274 6.941 -10.360 1.00 0.00 H new ATOM 48 N PRO A 4 -8.960 5.223 -4.953 1.00 0.00 N ATOM 49 CA PRO A 4 -8.620 3.978 -5.648 1.00 0.00 C ATOM 50 C PRO A 4 -8.292 4.208 -7.115 1.00 0.00 C ATOM 51 O PRO A 4 -9.095 4.779 -7.852 1.00 0.00 O ATOM 52 CB PRO A 4 -9.870 3.114 -5.476 1.00 0.00 C ATOM 53 CG PRO A 4 -10.980 4.116 -5.336 1.00 0.00 C ATOM 54 CD PRO A 4 -10.385 5.264 -4.575 1.00 0.00 C ATOM 0 HA PRO A 4 -7.724 3.510 -5.241 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.026 2.461 -6.335 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.796 2.473 -4.597 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.344 4.438 -6.312 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.830 3.689 -4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.847 6.212 -4.852 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.519 5.146 -3.500 1.00 0.00 H new ATOM 62 N GLY A 5 -7.110 3.755 -7.502 1.00 0.00 N ATOM 63 CA GLY A 5 -6.652 3.929 -8.871 1.00 0.00 C ATOM 64 C GLY A 5 -5.311 3.229 -9.093 1.00 0.00 C ATOM 65 O GLY A 5 -4.507 3.110 -8.170 1.00 0.00 O ATOM 0 H GLY A 5 -6.454 3.267 -6.892 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.395 3.527 -9.561 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.553 4.992 -9.093 1.00 0.00 H new ATOM 69 N CYS A 6 -5.110 2.782 -10.325 1.00 0.00 N ATOM 70 CA CYS A 6 -3.875 2.105 -10.683 1.00 0.00 C ATOM 71 C CYS A 6 -3.882 1.859 -12.193 1.00 0.00 C ATOM 72 O CYS A 6 -4.340 0.816 -12.654 1.00 0.00 O ATOM 73 CB CYS A 6 -3.693 0.806 -9.895 1.00 0.00 C ATOM 74 SG CYS A 6 -1.954 0.368 -9.530 1.00 0.00 S ATOM 0 H CYS A 6 -5.782 2.876 -11.087 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.024 2.734 -10.422 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.237 0.889 -8.954 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.148 -0.010 -10.456 1.00 0.00 H new ATOM 79 N PRO A 7 -3.377 2.814 -12.987 1.00 0.00 N ATOM 80 CA PRO A 7 -3.368 2.656 -14.444 1.00 0.00 C ATOM 81 C PRO A 7 -2.407 1.572 -14.901 1.00 0.00 C ATOM 82 O PRO A 7 -1.800 0.888 -14.078 1.00 0.00 O ATOM 83 CB PRO A 7 -2.950 4.036 -14.955 1.00 0.00 C ATOM 84 CG PRO A 7 -2.130 4.600 -13.830 1.00 0.00 C ATOM 85 CD PRO A 7 -2.784 4.099 -12.574 1.00 0.00 C ATOM 0 HA PRO A 7 -4.336 2.337 -14.831 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.371 3.963 -15.875 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.816 4.662 -15.172 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.094 4.268 -13.893 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.118 5.690 -13.860 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.061 3.968 -11.769 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.542 4.793 -12.211 1.00 0.00 H new ATOM 93 N SER A 8 -2.293 1.441 -16.214 1.00 0.00 N ATOM 94 CA SER A 8 -1.419 0.435 -16.793 1.00 0.00 C ATOM 95 C SER A 8 -0.009 1.002 -16.964 1.00 0.00 C ATOM 96 O SER A 8 0.864 0.344 -17.527 1.00 0.00 O ATOM 97 CB SER A 8 -1.960 -0.056 -18.138 1.00 0.00 C ATOM 98 OG SER A 8 -3.305 -0.515 -18.037 1.00 0.00 O ATOM 0 H SER A 8 -2.792 2.015 -16.894 1.00 0.00 H new ATOM 0 HA SER A 8 -1.381 -0.417 -16.114 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.907 0.752 -18.867 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.329 -0.863 -18.510 1.00 0.00 H new ATOM 0 HG SER A 8 -3.614 -0.818 -18.916 1.00 0.00 H new ATOM 104 N SER A 9 0.170 2.216 -16.466 1.00 0.00 N ATOM 105 CA SER A 9 1.465 2.871 -16.537 1.00 0.00 C ATOM 106 C SER A 9 2.537 1.982 -15.904 1.00 0.00 C ATOM 107 O SER A 9 3.654 1.893 -16.412 1.00 0.00 O ATOM 108 CB SER A 9 1.432 4.236 -15.846 1.00 0.00 C ATOM 109 OG SER A 9 0.367 5.052 -16.328 1.00 0.00 O ATOM 0 H SER A 9 -0.560 2.764 -16.011 1.00 0.00 H new ATOM 0 HA SER A 9 1.709 3.032 -17.587 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.323 4.096 -14.771 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.381 4.747 -16.006 1.00 0.00 H new ATOM 0 HG SER A 9 0.378 5.914 -15.862 1.00 0.00 H new ATOM 115 N TYR A 10 2.159 1.346 -14.805 1.00 0.00 N ATOM 116 CA TYR A 10 3.067 0.451 -14.109 1.00 0.00 C ATOM 117 C TYR A 10 2.714 -1.012 -14.383 1.00 0.00 C ATOM 118 O TYR A 10 2.260 -1.351 -15.476 1.00 0.00 O ATOM 119 CB TYR A 10 2.881 0.736 -12.617 1.00 0.00 C ATOM 120 CG TYR A 10 2.706 2.220 -12.285 1.00 0.00 C ATOM 121 CD1 TYR A 10 3.805 3.053 -12.244 1.00 0.00 C ATOM 122 CD2 TYR A 10 1.448 2.725 -12.028 1.00 0.00 C ATOM 123 CE1 TYR A 10 3.641 4.449 -11.932 1.00 0.00 C ATOM 124 CE2 TYR A 10 1.282 4.121 -11.715 1.00 0.00 C ATOM 125 CZ TYR A 10 2.388 4.914 -11.683 1.00 0.00 C ATOM 126 OH TYR A 10 2.231 6.232 -11.388 1.00 0.00 O ATOM 0 H TYR A 10 1.236 1.433 -14.379 1.00 0.00 H new ATOM 0 HA TYR A 10 4.092 0.613 -14.441 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.009 0.189 -12.259 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.744 0.352 -12.074 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.789 2.658 -12.446 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.587 2.073 -12.062 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.493 5.111 -11.897 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.303 4.529 -11.511 1.00 0.00 H new ATOM 0 HH TYR A 10 1.324 6.386 -11.049 1.00 0.00 H new ATOM 136 N ASP A 11 2.934 -1.841 -13.373 1.00 0.00 N ATOM 137 CA ASP A 11 2.660 -3.262 -13.498 1.00 0.00 C ATOM 138 C ASP A 11 3.236 -3.997 -12.285 1.00 0.00 C ATOM 139 O ASP A 11 4.413 -4.350 -12.271 1.00 0.00 O ATOM 140 CB ASP A 11 3.313 -3.841 -14.755 1.00 0.00 C ATOM 141 CG ASP A 11 2.364 -4.053 -15.936 1.00 0.00 C ATOM 142 OD1 ASP A 11 1.236 -4.539 -15.771 1.00 0.00 O ATOM 143 OD2 ASP A 11 2.833 -3.691 -17.083 1.00 0.00 O ATOM 0 H ASP A 11 3.299 -1.555 -12.464 1.00 0.00 H new ATOM 0 HA ASP A 11 1.580 -3.392 -13.560 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.117 -3.175 -15.069 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.772 -4.796 -14.501 1.00 0.00 H new ATOM 149 N GLY A 12 2.377 -4.204 -11.297 1.00 0.00 N ATOM 150 CA GLY A 12 2.771 -4.938 -10.107 1.00 0.00 C ATOM 151 C GLY A 12 3.418 -4.007 -9.077 1.00 0.00 C ATOM 152 O GLY A 12 4.474 -4.321 -8.530 1.00 0.00 O ATOM 0 H GLY A 12 1.411 -3.876 -11.297 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.898 -5.421 -9.668 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.471 -5.729 -10.378 1.00 0.00 H new ATOM 156 N TYR A 13 2.756 -2.883 -8.846 1.00 0.00 N ATOM 157 CA TYR A 13 3.210 -1.943 -7.835 1.00 0.00 C ATOM 158 C TYR A 13 3.141 -2.562 -6.439 1.00 0.00 C ATOM 159 O TYR A 13 3.854 -2.138 -5.530 1.00 0.00 O ATOM 160 CB TYR A 13 2.248 -0.756 -7.902 1.00 0.00 C ATOM 161 CG TYR A 13 2.878 0.580 -7.501 1.00 0.00 C ATOM 162 CD1 TYR A 13 3.062 0.882 -6.167 1.00 0.00 C ATOM 163 CD2 TYR A 13 3.262 1.480 -8.473 1.00 0.00 C ATOM 164 CE1 TYR A 13 3.655 2.139 -5.789 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.856 2.737 -8.096 1.00 0.00 C ATOM 166 CZ TYR A 13 4.023 3.005 -6.772 1.00 0.00 C ATOM 167 OH TYR A 13 4.583 4.192 -6.416 1.00 0.00 O ATOM 0 H TYR A 13 1.910 -2.602 -9.341 1.00 0.00 H new ATOM 0 HA TYR A 13 4.245 -1.654 -8.017 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.860 -0.673 -8.917 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.397 -0.954 -7.251 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.761 0.176 -5.407 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.117 1.242 -9.517 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.804 2.389 -4.749 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.162 3.451 -8.847 1.00 0.00 H new ATOM 0 HH TYR A 13 3.923 4.734 -5.936 1.00 0.00 H new ATOM 177 N CYS A 14 2.277 -3.559 -6.310 1.00 0.00 N ATOM 178 CA CYS A 14 2.152 -4.286 -5.058 1.00 0.00 C ATOM 179 C CYS A 14 2.816 -5.654 -5.229 1.00 0.00 C ATOM 180 O CYS A 14 2.600 -6.331 -6.233 1.00 0.00 O ATOM 181 CB CYS A 14 0.693 -4.411 -4.618 1.00 0.00 C ATOM 182 SG CYS A 14 -0.385 -3.022 -5.129 1.00 0.00 S ATOM 0 H CYS A 14 1.656 -3.880 -7.053 1.00 0.00 H new ATOM 0 HA CYS A 14 2.655 -3.735 -4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.284 -5.337 -5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.662 -4.496 -3.532 1.00 0.00 H new ATOM 187 N LEU A 15 3.612 -6.019 -4.234 1.00 0.00 N ATOM 188 CA LEU A 15 4.311 -7.292 -4.264 1.00 0.00 C ATOM 189 C LEU A 15 3.929 -8.107 -3.027 1.00 0.00 C ATOM 190 O LEU A 15 3.363 -7.570 -2.076 1.00 0.00 O ATOM 191 CB LEU A 15 5.817 -7.073 -4.415 1.00 0.00 C ATOM 192 CG LEU A 15 6.270 -5.622 -4.588 1.00 0.00 C ATOM 193 CD1 LEU A 15 7.728 -5.448 -4.161 1.00 0.00 C ATOM 194 CD2 LEU A 15 6.030 -5.138 -6.020 1.00 0.00 C ATOM 0 H LEU A 15 3.788 -5.455 -3.402 1.00 0.00 H new ATOM 0 HA LEU A 15 4.008 -7.873 -5.135 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.314 -7.486 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.163 -7.646 -5.275 1.00 0.00 H new ATOM 0 HG LEU A 15 5.665 -4.996 -3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.024 -4.408 -4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.835 -5.725 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.365 -6.088 -4.772 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.361 -4.104 -6.115 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.591 -5.764 -6.714 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.967 -5.201 -6.252 1.00 0.00 H new ATOM 206 N ASN A 16 4.255 -9.390 -3.078 1.00 0.00 N ATOM 207 CA ASN A 16 4.016 -10.270 -1.948 1.00 0.00 C ATOM 208 C ASN A 16 2.534 -10.647 -1.905 1.00 0.00 C ATOM 209 O ASN A 16 2.189 -11.827 -1.939 1.00 0.00 O ATOM 210 CB ASN A 16 4.366 -9.578 -0.628 1.00 0.00 C ATOM 211 CG ASN A 16 5.754 -8.936 -0.697 1.00 0.00 C ATOM 212 OD1 ASN A 16 5.950 -7.881 -1.276 1.00 0.00 O ATOM 213 ND2 ASN A 16 6.701 -9.631 -0.075 1.00 0.00 N ATOM 0 H ASN A 16 4.683 -9.841 -3.886 1.00 0.00 H new ATOM 0 HA ASN A 16 4.643 -11.154 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.620 -8.816 -0.404 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.336 -10.303 0.186 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.661 -9.287 -0.063 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.467 -10.508 0.391 1.00 0.00 H new ATOM 220 N GLY A 17 1.697 -9.623 -1.830 1.00 0.00 N ATOM 221 CA GLY A 17 0.262 -9.834 -1.759 1.00 0.00 C ATOM 222 C GLY A 17 -0.444 -8.607 -1.180 1.00 0.00 C ATOM 223 O GLY A 17 -0.812 -8.594 -0.006 1.00 0.00 O ATOM 0 H GLY A 17 1.986 -8.645 -1.817 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.128 -10.046 -2.755 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.049 -10.706 -1.141 1.00 0.00 H new ATOM 227 N GLY A 18 -0.615 -7.605 -2.031 1.00 0.00 N ATOM 228 CA GLY A 18 -1.269 -6.375 -1.617 1.00 0.00 C ATOM 229 C GLY A 18 -2.207 -5.859 -2.709 1.00 0.00 C ATOM 230 O GLY A 18 -2.382 -6.507 -3.740 1.00 0.00 O ATOM 0 H GLY A 18 -0.312 -7.620 -3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.833 -6.549 -0.701 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.518 -5.618 -1.390 1.00 0.00 H new ATOM 234 N VAL A 19 -2.787 -4.697 -2.447 1.00 0.00 N ATOM 235 CA VAL A 19 -3.708 -4.089 -3.394 1.00 0.00 C ATOM 236 C VAL A 19 -3.240 -2.668 -3.713 1.00 0.00 C ATOM 237 O VAL A 19 -2.624 -2.011 -2.874 1.00 0.00 O ATOM 238 CB VAL A 19 -5.134 -4.139 -2.842 1.00 0.00 C ATOM 239 CG1 VAL A 19 -6.106 -3.411 -3.771 1.00 0.00 C ATOM 240 CG2 VAL A 19 -5.580 -5.583 -2.605 1.00 0.00 C ATOM 0 H VAL A 19 -2.637 -4.160 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.716 -4.646 -4.331 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.140 -3.625 -1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.113 -3.461 -3.356 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.805 -2.368 -3.868 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.094 -3.884 -4.753 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -6.597 -5.590 -2.213 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -5.550 -6.132 -3.546 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.911 -6.057 -1.887 1.00 0.00 H new ATOM 250 N CYS A 20 -3.549 -2.235 -4.926 1.00 0.00 N ATOM 251 CA CYS A 20 -3.083 -0.944 -5.401 1.00 0.00 C ATOM 252 C CYS A 20 -4.175 0.093 -5.124 1.00 0.00 C ATOM 253 O CYS A 20 -5.359 -0.182 -5.313 1.00 0.00 O ATOM 254 CB CYS A 20 -2.703 -0.990 -6.882 1.00 0.00 C ATOM 255 SG CYS A 20 -1.835 0.498 -7.499 1.00 0.00 S ATOM 0 H CYS A 20 -4.117 -2.756 -5.594 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.174 -0.664 -4.868 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.069 -1.860 -7.053 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.609 -1.135 -7.471 1.00 0.00 H new ATOM 260 N MET A 21 -3.737 1.261 -4.680 1.00 0.00 N ATOM 261 CA MET A 21 -4.644 2.385 -4.510 1.00 0.00 C ATOM 262 C MET A 21 -3.907 3.714 -4.679 1.00 0.00 C ATOM 263 O MET A 21 -2.748 3.840 -4.285 1.00 0.00 O ATOM 264 CB MET A 21 -5.276 2.323 -3.118 1.00 0.00 C ATOM 265 CG MET A 21 -4.269 2.730 -2.041 1.00 0.00 C ATOM 266 SD MET A 21 -4.480 4.453 -1.627 1.00 0.00 S ATOM 267 CE MET A 21 -6.169 4.429 -1.049 1.00 0.00 C ATOM 0 H MET A 21 -2.767 1.455 -4.433 1.00 0.00 H new ATOM 0 HA MET A 21 -5.419 2.323 -5.274 1.00 0.00 H new ATOM 0 HB2 MET A 21 -6.143 2.983 -3.078 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.635 1.313 -2.922 1.00 0.00 H new ATOM 0 HG2 MET A 21 -4.406 2.115 -1.152 1.00 0.00 H new ATOM 0 HG3 MET A 21 -3.254 2.555 -2.396 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.246 5.005 -0.127 1.00 0.00 H new ATOM 0 HE2 MET A 21 -6.819 4.868 -1.806 1.00 0.00 H new ATOM 0 HE3 MET A 21 -6.475 3.400 -0.861 1.00 0.00 H new ATOM 277 N HIS A 22 -4.609 4.673 -5.264 1.00 0.00 N ATOM 278 CA HIS A 22 -3.982 5.921 -5.667 1.00 0.00 C ATOM 279 C HIS A 22 -4.036 6.919 -4.509 1.00 0.00 C ATOM 280 O HIS A 22 -4.851 6.777 -3.600 1.00 0.00 O ATOM 281 CB HIS A 22 -4.622 6.462 -6.947 1.00 0.00 C ATOM 282 CG HIS A 22 -3.918 7.668 -7.522 1.00 0.00 C ATOM 283 ND1 HIS A 22 -4.591 8.814 -7.910 1.00 0.00 N ATOM 284 CD2 HIS A 22 -2.597 7.895 -7.771 1.00 0.00 C ATOM 285 CE1 HIS A 22 -3.704 9.684 -8.370 1.00 0.00 C ATOM 286 NE2 HIS A 22 -2.469 9.112 -8.283 1.00 0.00 N ATOM 0 H HIS A 22 -5.606 4.611 -5.469 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.932 5.746 -5.901 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -4.637 5.671 -7.696 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.660 6.724 -6.740 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -1.791 7.201 -7.583 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.921 10.672 -8.747 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -1.591 9.548 -8.565 1.00 0.00 H new ATOM 294 N ILE A 23 -3.155 7.907 -4.580 1.00 0.00 N ATOM 295 CA ILE A 23 -3.180 9.001 -3.625 1.00 0.00 C ATOM 296 C ILE A 23 -3.330 10.326 -4.378 1.00 0.00 C ATOM 297 O ILE A 23 -2.952 10.428 -5.543 1.00 0.00 O ATOM 298 CB ILE A 23 -1.951 8.947 -2.716 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.157 7.659 -2.943 1.00 0.00 C ATOM 300 CG2 ILE A 23 -2.347 9.126 -1.249 1.00 0.00 C ATOM 301 CD1 ILE A 23 0.187 7.708 -2.216 1.00 0.00 C ATOM 0 H ILE A 23 -2.420 7.972 -5.284 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.041 8.910 -2.964 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.296 9.778 -2.977 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.734 6.805 -2.590 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.992 7.513 -4.010 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.455 9.084 -0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.836 10.092 -1.119 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.033 8.330 -0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.731 6.780 -2.394 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.772 8.549 -2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.018 7.830 -1.146 1.00 0.00 H new ATOM 313 N GLU A 24 -3.883 11.306 -3.679 1.00 0.00 N ATOM 314 CA GLU A 24 -4.136 12.604 -4.283 1.00 0.00 C ATOM 315 C GLU A 24 -3.357 13.693 -3.544 1.00 0.00 C ATOM 316 O GLU A 24 -3.564 14.882 -3.784 1.00 0.00 O ATOM 317 CB GLU A 24 -5.633 12.917 -4.300 1.00 0.00 C ATOM 318 CG GLU A 24 -6.417 11.811 -5.010 1.00 0.00 C ATOM 319 CD GLU A 24 -7.905 12.160 -5.093 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.614 12.097 -4.078 1.00 0.00 O ATOM 321 OE2 GLU A 24 -8.318 12.509 -6.265 1.00 0.00 O ATOM 0 H GLU A 24 -4.163 11.228 -2.701 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.792 12.576 -5.317 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.997 13.027 -3.278 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.803 13.869 -4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.018 11.664 -6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.290 10.870 -4.475 1.00 0.00 H new ATOM 329 N SER A 25 -2.474 13.249 -2.661 1.00 0.00 N ATOM 330 CA SER A 25 -1.648 14.172 -1.900 1.00 0.00 C ATOM 331 C SER A 25 -0.479 14.659 -2.759 1.00 0.00 C ATOM 332 O SER A 25 -0.095 15.825 -2.687 1.00 0.00 O ATOM 333 CB SER A 25 -1.129 13.517 -0.618 1.00 0.00 C ATOM 334 OG SER A 25 -0.397 14.434 0.191 1.00 0.00 O ATOM 0 H SER A 25 -2.313 12.263 -2.456 1.00 0.00 H new ATOM 0 HA SER A 25 -2.262 15.027 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.969 13.121 -0.048 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.491 12.671 -0.875 1.00 0.00 H new ATOM 0 HG SER A 25 -0.084 13.979 1.000 1.00 0.00 H new ATOM 340 N LEU A 26 0.053 13.740 -3.552 1.00 0.00 N ATOM 341 CA LEU A 26 1.166 14.063 -4.429 1.00 0.00 C ATOM 342 C LEU A 26 0.886 13.507 -5.827 1.00 0.00 C ATOM 343 O LEU A 26 1.790 13.413 -6.654 1.00 0.00 O ATOM 344 CB LEU A 26 2.483 13.572 -3.825 1.00 0.00 C ATOM 345 CG LEU A 26 3.471 14.659 -3.396 1.00 0.00 C ATOM 346 CD1 LEU A 26 4.548 14.088 -2.473 1.00 0.00 C ATOM 347 CD2 LEU A 26 4.072 15.364 -4.614 1.00 0.00 C ATOM 0 H LEU A 26 -0.266 12.773 -3.605 1.00 0.00 H new ATOM 0 HA LEU A 26 1.271 15.143 -4.530 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.254 12.954 -2.957 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.976 12.928 -4.553 1.00 0.00 H new ATOM 0 HG LEU A 26 2.926 15.411 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.237 14.881 -2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.079 13.671 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.097 13.304 -2.995 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.771 16.132 -4.282 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.599 14.637 -5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.275 15.826 -5.197 1.00 0.00 H new ATOM 359 N ASP A 27 -0.373 13.157 -6.048 1.00 0.00 N ATOM 360 CA ASP A 27 -0.761 12.506 -7.287 1.00 0.00 C ATOM 361 C ASP A 27 0.045 11.216 -7.457 1.00 0.00 C ATOM 362 O ASP A 27 0.265 10.761 -8.577 1.00 0.00 O ATOM 363 CB ASP A 27 -0.476 13.403 -8.493 1.00 0.00 C ATOM 364 CG ASP A 27 -1.398 13.185 -9.694 1.00 0.00 C ATOM 365 OD1 ASP A 27 -0.944 12.833 -10.792 1.00 0.00 O ATOM 366 OD2 ASP A 27 -2.650 13.394 -9.465 1.00 0.00 O ATOM 0 H ASP A 27 -1.137 13.312 -5.390 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.830 12.297 -7.236 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.554 14.444 -8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.554 13.242 -8.811 1.00 0.00 H new ATOM 372 N SER A 28 0.463 10.666 -6.326 1.00 0.00 N ATOM 373 CA SER A 28 1.276 9.462 -6.336 1.00 0.00 C ATOM 374 C SER A 28 0.379 8.224 -6.266 1.00 0.00 C ATOM 375 O SER A 28 -0.806 8.330 -5.956 1.00 0.00 O ATOM 376 CB SER A 28 2.275 9.461 -5.178 1.00 0.00 C ATOM 377 OG SER A 28 3.445 8.706 -5.482 1.00 0.00 O ATOM 0 H SER A 28 0.254 11.032 -5.397 1.00 0.00 H new ATOM 0 HA SER A 28 1.842 9.440 -7.267 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.557 10.487 -4.942 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.798 9.049 -4.289 1.00 0.00 H new ATOM 0 HG SER A 28 4.058 8.731 -4.718 1.00 0.00 H new ATOM 383 N TYR A 29 0.980 7.079 -6.557 1.00 0.00 N ATOM 384 CA TYR A 29 0.295 5.810 -6.387 1.00 0.00 C ATOM 385 C TYR A 29 0.990 4.948 -5.332 1.00 0.00 C ATOM 386 O TYR A 29 2.218 4.925 -5.254 1.00 0.00 O ATOM 387 CB TYR A 29 0.374 5.102 -7.741 1.00 0.00 C ATOM 388 CG TYR A 29 -0.559 5.684 -8.804 1.00 0.00 C ATOM 389 CD1 TYR A 29 -0.135 6.732 -9.595 1.00 0.00 C ATOM 390 CD2 TYR A 29 -1.824 5.160 -8.972 1.00 0.00 C ATOM 391 CE1 TYR A 29 -1.013 7.279 -10.597 1.00 0.00 C ATOM 392 CE2 TYR A 29 -2.703 5.708 -9.972 1.00 0.00 C ATOM 393 CZ TYR A 29 -2.255 6.740 -10.735 1.00 0.00 C ATOM 394 OH TYR A 29 -3.084 7.257 -11.680 1.00 0.00 O ATOM 0 H TYR A 29 1.934 7.005 -6.910 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.732 5.970 -6.059 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.400 5.152 -8.106 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.136 4.047 -7.602 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.855 7.142 -9.463 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.155 4.339 -8.354 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.693 8.098 -11.224 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.696 5.308 -10.113 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.553 7.607 -12.425 1.00 0.00 H new ATOM 404 N THR A 30 0.175 4.261 -4.544 1.00 0.00 N ATOM 405 CA THR A 30 0.692 3.476 -3.436 1.00 0.00 C ATOM 406 C THR A 30 0.030 2.097 -3.405 1.00 0.00 C ATOM 407 O THR A 30 -0.743 1.756 -4.298 1.00 0.00 O ATOM 408 CB THR A 30 0.484 4.279 -2.151 1.00 0.00 C ATOM 409 OG1 THR A 30 1.215 3.553 -1.166 1.00 0.00 O ATOM 410 CG2 THR A 30 -0.963 4.224 -1.654 1.00 0.00 C ATOM 0 H THR A 30 -0.839 4.232 -4.651 1.00 0.00 H new ATOM 0 HA THR A 30 1.759 3.287 -3.549 1.00 0.00 H new ATOM 0 HB THR A 30 0.771 5.317 -2.321 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.171 3.587 -1.377 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.056 4.810 -0.740 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.625 4.634 -2.417 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.239 3.189 -1.451 1.00 0.00 H new ATOM 418 N CYS A 31 0.359 1.341 -2.368 1.00 0.00 N ATOM 419 CA CYS A 31 -0.089 -0.038 -2.274 1.00 0.00 C ATOM 420 C CYS A 31 -0.163 -0.420 -0.795 1.00 0.00 C ATOM 421 O CYS A 31 0.754 -0.128 -0.028 1.00 0.00 O ATOM 422 CB CYS A 31 0.819 -0.982 -3.064 1.00 0.00 C ATOM 423 SG CYS A 31 0.291 -1.293 -4.788 1.00 0.00 S ATOM 0 H CYS A 31 0.931 1.658 -1.585 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.078 -0.133 -2.721 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.827 -0.567 -3.077 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.873 -1.935 -2.538 1.00 0.00 H new ATOM 428 N ASN A 32 -1.262 -1.068 -0.438 1.00 0.00 N ATOM 429 CA ASN A 32 -1.437 -1.554 0.920 1.00 0.00 C ATOM 430 C ASN A 32 -1.173 -3.061 0.956 1.00 0.00 C ATOM 431 O ASN A 32 -1.183 -3.721 -0.082 1.00 0.00 O ATOM 432 CB ASN A 32 -2.864 -1.312 1.412 1.00 0.00 C ATOM 433 CG ASN A 32 -3.871 -2.123 0.594 1.00 0.00 C ATOM 434 OD1 ASN A 32 -3.581 -2.615 -0.484 1.00 0.00 O ATOM 435 ND2 ASN A 32 -5.067 -2.235 1.165 1.00 0.00 N ATOM 0 H ASN A 32 -2.041 -1.268 -1.066 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.739 -1.018 1.562 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.941 -1.585 2.464 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.102 -0.251 1.340 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.808 -2.758 0.698 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -5.243 -1.798 2.070 1.00 0.00 H new ATOM 442 N CYS A 33 -0.944 -3.561 2.161 1.00 0.00 N ATOM 443 CA CYS A 33 -0.569 -4.955 2.334 1.00 0.00 C ATOM 444 C CYS A 33 -1.203 -5.465 3.630 1.00 0.00 C ATOM 445 O CYS A 33 -2.244 -4.966 4.054 1.00 0.00 O ATOM 446 CB CYS A 33 0.950 -5.137 2.333 1.00 0.00 C ATOM 447 SG CYS A 33 1.544 -6.628 1.454 1.00 0.00 S ATOM 0 H CYS A 33 -1.011 -3.026 3.027 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.940 -5.541 1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.407 -4.258 1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.297 -5.178 3.365 1.00 0.00 H new ATOM 452 N VAL A 34 -0.550 -6.454 4.221 1.00 0.00 N ATOM 453 CA VAL A 34 -1.127 -7.162 5.351 1.00 0.00 C ATOM 454 C VAL A 34 -0.070 -7.312 6.447 1.00 0.00 C ATOM 455 O VAL A 34 1.100 -7.002 6.232 1.00 0.00 O ATOM 456 CB VAL A 34 -1.704 -8.501 4.890 1.00 0.00 C ATOM 457 CG1 VAL A 34 -2.643 -8.312 3.697 1.00 0.00 C ATOM 458 CG2 VAL A 34 -0.588 -9.494 4.557 1.00 0.00 C ATOM 0 H VAL A 34 0.374 -6.782 3.939 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.956 -6.595 5.774 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.287 -8.915 5.713 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.039 -9.280 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.466 -7.657 3.982 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.093 -7.865 2.869 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.026 -10.438 4.232 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.034 -9.088 3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.024 -9.664 5.443 1.00 0.00 H new ATOM 468 N ILE A 35 -0.522 -7.788 7.599 1.00 0.00 N ATOM 469 CA ILE A 35 0.375 -8.005 8.721 1.00 0.00 C ATOM 470 C ILE A 35 1.576 -8.830 8.256 1.00 0.00 C ATOM 471 O ILE A 35 1.411 -9.908 7.686 1.00 0.00 O ATOM 472 CB ILE A 35 -0.380 -8.628 9.897 1.00 0.00 C ATOM 473 CG1 ILE A 35 -1.488 -7.696 10.392 1.00 0.00 C ATOM 474 CG2 ILE A 35 0.581 -9.023 11.019 1.00 0.00 C ATOM 475 CD1 ILE A 35 -2.047 -8.174 11.735 1.00 0.00 C ATOM 0 H ILE A 35 -1.497 -8.029 7.779 1.00 0.00 H new ATOM 0 HA ILE A 35 0.763 -7.055 9.088 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.860 -9.543 9.549 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.097 -6.684 10.496 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.290 -7.654 9.654 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.018 -9.463 11.842 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.301 -9.750 10.642 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.110 -8.138 11.373 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.833 -7.494 12.065 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.459 -9.177 11.622 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.248 -8.191 12.476 1.00 0.00 H new ATOM 487 N GLY A 36 2.759 -8.291 8.515 1.00 0.00 N ATOM 488 CA GLY A 36 3.981 -8.886 8.001 1.00 0.00 C ATOM 489 C GLY A 36 4.433 -8.187 6.717 1.00 0.00 C ATOM 490 O GLY A 36 5.412 -8.594 6.096 1.00 0.00 O ATOM 0 H GLY A 36 2.897 -7.449 9.074 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.767 -8.817 8.753 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.819 -9.946 7.805 1.00 0.00 H new ATOM 494 N TYR A 37 3.697 -7.145 6.358 1.00 0.00 N ATOM 495 CA TYR A 37 3.998 -6.396 5.150 1.00 0.00 C ATOM 496 C TYR A 37 3.249 -5.062 5.131 1.00 0.00 C ATOM 497 O TYR A 37 2.058 -5.011 5.432 1.00 0.00 O ATOM 498 CB TYR A 37 3.509 -7.260 3.987 1.00 0.00 C ATOM 499 CG TYR A 37 4.237 -8.600 3.857 1.00 0.00 C ATOM 500 CD1 TYR A 37 5.508 -8.647 3.324 1.00 0.00 C ATOM 501 CD2 TYR A 37 3.620 -9.762 4.274 1.00 0.00 C ATOM 502 CE1 TYR A 37 6.192 -9.908 3.203 1.00 0.00 C ATOM 503 CE2 TYR A 37 4.304 -11.023 4.153 1.00 0.00 C ATOM 504 CZ TYR A 37 5.557 -11.034 3.623 1.00 0.00 C ATOM 505 OH TYR A 37 6.203 -12.225 3.508 1.00 0.00 O ATOM 0 H TYR A 37 2.893 -6.802 6.883 1.00 0.00 H new ATOM 0 HA TYR A 37 5.064 -6.177 5.089 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.443 -7.448 4.111 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.628 -6.702 3.058 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.990 -7.738 2.997 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.624 -9.725 4.691 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.188 -9.958 2.788 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.833 -11.940 4.476 1.00 0.00 H new ATOM 0 HH TYR A 37 5.629 -12.943 3.849 1.00 0.00 H new ATOM 515 N SER A 38 3.978 -4.016 4.771 1.00 0.00 N ATOM 516 CA SER A 38 3.357 -2.734 4.484 1.00 0.00 C ATOM 517 C SER A 38 4.381 -1.784 3.862 1.00 0.00 C ATOM 518 O SER A 38 5.411 -2.224 3.351 1.00 0.00 O ATOM 519 CB SER A 38 2.760 -2.115 5.749 1.00 0.00 C ATOM 520 OG SER A 38 3.679 -1.247 6.404 1.00 0.00 O ATOM 0 H SER A 38 4.993 -4.030 4.671 1.00 0.00 H new ATOM 0 HA SER A 38 2.546 -2.899 3.775 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.859 -1.560 5.490 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.460 -2.908 6.434 1.00 0.00 H new ATOM 0 HG SER A 38 3.259 -0.871 7.206 1.00 0.00 H new ATOM 526 N GLY A 39 4.064 -0.500 3.923 1.00 0.00 N ATOM 527 CA GLY A 39 4.918 0.512 3.325 1.00 0.00 C ATOM 528 C GLY A 39 4.253 1.138 2.098 1.00 0.00 C ATOM 529 O GLY A 39 3.039 1.332 2.078 1.00 0.00 O ATOM 0 H GLY A 39 3.227 -0.136 4.378 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.137 1.287 4.059 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.870 0.066 3.039 1.00 0.00 H new ATOM 533 N ASP A 40 5.078 1.435 1.105 1.00 0.00 N ATOM 534 CA ASP A 40 4.575 1.962 -0.153 1.00 0.00 C ATOM 535 C ASP A 40 3.910 0.836 -0.944 1.00 0.00 C ATOM 536 O ASP A 40 3.166 1.091 -1.890 1.00 0.00 O ATOM 537 CB ASP A 40 5.712 2.532 -1.004 1.00 0.00 C ATOM 538 CG ASP A 40 5.265 3.257 -2.275 1.00 0.00 C ATOM 539 OD1 ASP A 40 5.948 3.213 -3.310 1.00 0.00 O ATOM 540 OD2 ASP A 40 4.151 3.900 -2.174 1.00 0.00 O ATOM 0 H ASP A 40 6.091 1.321 1.146 1.00 0.00 H new ATOM 0 HA ASP A 40 3.862 2.755 0.074 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.291 3.224 -0.393 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.380 1.718 -1.284 1.00 0.00 H new ATOM 546 N ARG A 41 4.202 -0.389 -0.529 1.00 0.00 N ATOM 547 CA ARG A 41 3.565 -1.552 -1.123 1.00 0.00 C ATOM 548 C ARG A 41 3.537 -2.710 -0.123 1.00 0.00 C ATOM 549 O ARG A 41 2.540 -2.912 0.568 1.00 0.00 O ATOM 550 CB ARG A 41 4.302 -1.998 -2.388 1.00 0.00 C ATOM 551 CG ARG A 41 5.681 -1.342 -2.479 1.00 0.00 C ATOM 552 CD ARG A 41 6.403 -1.759 -3.762 1.00 0.00 C ATOM 553 NE ARG A 41 7.855 -1.506 -3.630 1.00 0.00 N ATOM 554 CZ ARG A 41 8.402 -0.278 -3.512 1.00 0.00 C ATOM 555 NH1 ARG A 41 7.630 0.783 -3.656 1.00 0.00 N ATOM 556 NH2 ARG A 41 9.719 -0.136 -3.250 1.00 0.00 N ATOM 0 H ARG A 41 4.871 -0.601 0.211 1.00 0.00 H new ATOM 0 HA ARG A 41 2.546 -1.272 -1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.411 -3.083 -2.387 1.00 0.00 H new ATOM 0 HB3 ARG A 41 3.713 -1.738 -3.267 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.574 -0.258 -2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.280 -1.624 -1.613 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.226 -2.816 -3.962 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.004 -1.203 -4.611 1.00 0.00 H new ATOM 0 HE ARG A 41 8.482 -2.311 -3.628 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.636 0.667 -3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.027 1.718 -3.570 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.309 -0.961 -3.140 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.124 0.796 -3.162 1.00 0.00 H new ATOM 569 N CYS A 42 4.643 -3.438 -0.078 1.00 0.00 N ATOM 570 CA CYS A 42 4.724 -4.625 0.756 1.00 0.00 C ATOM 571 C CYS A 42 6.196 -4.882 1.085 1.00 0.00 C ATOM 572 O CYS A 42 6.592 -6.020 1.328 1.00 0.00 O ATOM 573 CB CYS A 42 4.070 -5.834 0.085 1.00 0.00 C ATOM 574 SG CYS A 42 2.279 -5.654 -0.244 1.00 0.00 S ATOM 0 H CYS A 42 5.490 -3.229 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 42 4.169 -4.461 1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.581 -6.029 -0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.223 -6.709 0.717 1.00 0.00 H new ATOM 579 N GLN A 43 6.966 -3.804 1.081 1.00 0.00 N ATOM 580 CA GLN A 43 8.406 -3.912 1.246 1.00 0.00 C ATOM 581 C GLN A 43 8.756 -4.150 2.716 1.00 0.00 C ATOM 582 O GLN A 43 9.601 -4.987 3.030 1.00 0.00 O ATOM 583 CB GLN A 43 9.115 -2.668 0.709 1.00 0.00 C ATOM 584 CG GLN A 43 10.634 -2.854 0.717 1.00 0.00 C ATOM 585 CD GLN A 43 11.340 -1.636 0.119 1.00 0.00 C ATOM 586 OE1 GLN A 43 11.520 -1.520 -1.082 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.727 -0.738 1.020 1.00 0.00 N ATOM 0 H GLN A 43 6.620 -2.851 0.966 1.00 0.00 H new ATOM 0 HA GLN A 43 8.754 -4.767 0.667 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.776 -2.462 -0.306 1.00 0.00 H new ATOM 0 HB3 GLN A 43 8.848 -1.803 1.316 1.00 0.00 H new ATOM 0 HG2 GLN A 43 10.979 -3.013 1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 43 10.897 -3.746 0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.544 -0.898 2.011 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.206 0.111 0.721 1.00 0.00 H new ATOM 596 N THR A 44 8.086 -3.400 3.579 1.00 0.00 N ATOM 597 CA THR A 44 8.278 -3.554 5.012 1.00 0.00 C ATOM 598 C THR A 44 7.649 -4.862 5.495 1.00 0.00 C ATOM 599 O THR A 44 6.542 -4.862 6.030 1.00 0.00 O ATOM 600 CB THR A 44 7.707 -2.314 5.702 1.00 0.00 C ATOM 601 OG1 THR A 44 8.405 -1.227 5.097 1.00 0.00 O ATOM 602 CG2 THR A 44 8.099 -2.232 7.179 1.00 0.00 C ATOM 0 H THR A 44 7.410 -2.684 3.314 1.00 0.00 H new ATOM 0 HA THR A 44 9.336 -3.625 5.264 1.00 0.00 H new ATOM 0 HB THR A 44 6.621 -2.319 5.615 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.095 -0.382 5.485 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.668 -1.334 7.621 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.724 -3.110 7.704 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.185 -2.194 7.266 1.00 0.00 H new ATOM 610 N ARG A 45 8.384 -5.946 5.290 1.00 0.00 N ATOM 611 CA ARG A 45 7.919 -7.256 5.712 1.00 0.00 C ATOM 612 C ARG A 45 8.048 -7.401 7.230 1.00 0.00 C ATOM 613 O ARG A 45 8.858 -8.188 7.716 1.00 0.00 O ATOM 614 CB ARG A 45 8.717 -8.369 5.031 1.00 0.00 C ATOM 615 CG ARG A 45 10.222 -8.137 5.184 1.00 0.00 C ATOM 616 CD ARG A 45 10.995 -9.451 5.058 1.00 0.00 C ATOM 617 NE ARG A 45 10.743 -10.302 6.242 1.00 0.00 N ATOM 618 CZ ARG A 45 11.161 -11.581 6.358 1.00 0.00 C ATOM 619 NH1 ARG A 45 11.852 -12.120 5.372 1.00 0.00 N ATOM 620 NH2 ARG A 45 10.875 -12.297 7.466 1.00 0.00 N ATOM 0 H ARG A 45 9.298 -5.943 4.837 1.00 0.00 H new ATOM 0 HA ARG A 45 6.872 -7.346 5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.448 -9.332 5.465 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.458 -8.412 3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.564 -7.435 4.424 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.427 -7.682 6.153 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.692 -9.975 4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 45 12.062 -9.247 4.967 1.00 0.00 H new ATOM 0 HE ARG A 45 10.221 -9.897 7.019 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.063 -11.572 4.538 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.175 -13.085 5.444 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.340 -11.873 8.223 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.194 -13.262 7.546 1.00 0.00 H new