USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 295 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= -0.987 K(o=-0.99,f=-0.41!) USER MOD Single : A 1 ASN N :NH3+ -179:sc= -0.1 (180deg=-0.104) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0227 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 154:sc= -0.089 (180deg=-0.892) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 53.788 2.617 10.319 1.00 0.00 N ATOM 2 CA ASN A 1 52.681 1.621 10.236 1.00 0.00 C ATOM 3 C ASN A 1 51.935 1.547 11.572 1.00 0.00 C ATOM 4 O ASN A 1 50.922 0.889 11.692 1.00 0.00 O ATOM 5 CB ASN A 1 53.365 0.288 9.929 1.00 0.00 C ATOM 6 CG ASN A 1 52.311 -0.746 9.527 1.00 0.00 C ATOM 7 OD1 ASN A 1 51.471 -1.114 10.322 1.00 0.00 O ATOM 8 ND2 ASN A 1 52.320 -1.232 8.316 1.00 0.00 N ATOM 0 H1 ASN A 1 54.276 2.671 9.402 1.00 0.00 H new ATOM 0 H2 ASN A 1 53.398 3.551 10.559 1.00 0.00 H new ATOM 0 H3 ASN A 1 54.463 2.325 11.054 1.00 0.00 H new ATOM 0 HA ASN A 1 51.946 1.885 9.475 1.00 0.00 H new ATOM 0 HB2 ASN A 1 54.090 0.416 9.125 1.00 0.00 H new ATOM 0 HB3 ASN A 1 53.916 -0.060 10.803 1.00 0.00 H new ATOM 0 HD21 ASN A 1 51.621 -1.921 8.038 1.00 0.00 H new ATOM 0 HD22 ASN A 1 53.026 -0.923 7.648 1.00 0.00 H new ATOM 17 N SER A 2 52.427 2.222 12.576 1.00 0.00 N ATOM 18 CA SER A 2 51.741 2.190 13.900 1.00 0.00 C ATOM 19 C SER A 2 50.319 2.736 13.763 1.00 0.00 C ATOM 20 O SER A 2 49.399 2.273 14.408 1.00 0.00 O ATOM 21 CB SER A 2 52.580 3.092 14.805 1.00 0.00 C ATOM 22 OG SER A 2 52.559 4.420 14.302 1.00 0.00 O ATOM 0 H SER A 2 53.272 2.793 12.537 1.00 0.00 H new ATOM 0 HA SER A 2 51.659 1.180 14.302 1.00 0.00 H new ATOM 0 HB2 SER A 2 52.188 3.071 15.822 1.00 0.00 H new ATOM 0 HB3 SER A 2 53.606 2.726 14.851 1.00 0.00 H new ATOM 0 HG SER A 2 53.096 4.998 14.883 1.00 0.00 H new ATOM 28 N LYS A 3 50.132 3.719 12.925 1.00 0.00 N ATOM 29 CA LYS A 3 48.771 4.296 12.743 1.00 0.00 C ATOM 30 C LYS A 3 48.385 4.268 11.263 1.00 0.00 C ATOM 31 O LYS A 3 49.227 4.346 10.391 1.00 0.00 O ATOM 32 CB LYS A 3 48.883 5.738 13.238 1.00 0.00 C ATOM 33 CG LYS A 3 49.129 5.742 14.747 1.00 0.00 C ATOM 34 CD LYS A 3 49.067 7.179 15.269 1.00 0.00 C ATOM 35 CE LYS A 3 47.618 7.670 15.237 1.00 0.00 C ATOM 36 NZ LYS A 3 47.693 9.106 15.626 1.00 0.00 N ATOM 0 H LYS A 3 50.864 4.147 12.358 1.00 0.00 H new ATOM 0 HA LYS A 3 48.008 3.737 13.285 1.00 0.00 H new ATOM 0 HB2 LYS A 3 49.698 6.248 12.725 1.00 0.00 H new ATOM 0 HB3 LYS A 3 47.969 6.285 13.006 1.00 0.00 H new ATOM 0 HG2 LYS A 3 48.382 5.128 15.250 1.00 0.00 H new ATOM 0 HG3 LYS A 3 50.102 5.305 14.969 1.00 0.00 H new ATOM 0 HD2 LYS A 3 49.456 7.225 16.286 1.00 0.00 H new ATOM 0 HD3 LYS A 3 49.696 7.827 14.658 1.00 0.00 H new ATOM 0 HE2 LYS A 3 47.182 7.551 14.245 1.00 0.00 H new ATOM 0 HE3 LYS A 3 46.994 7.105 15.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 46.737 9.516 15.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 48.106 9.187 16.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 48.288 9.619 14.945 1.00 0.00 H new ATOM 50 N ARG A 4 47.118 4.161 10.971 1.00 0.00 N ATOM 51 CA ARG A 4 46.687 4.130 9.546 1.00 0.00 C ATOM 52 C ARG A 4 46.178 5.509 9.122 1.00 0.00 C ATOM 53 O ARG A 4 45.911 6.362 9.944 1.00 0.00 O ATOM 54 CB ARG A 4 45.568 3.091 9.489 1.00 0.00 C ATOM 55 CG ARG A 4 46.184 1.689 9.492 1.00 0.00 C ATOM 56 CD ARG A 4 45.089 0.641 9.275 1.00 0.00 C ATOM 57 NE ARG A 4 45.654 -0.618 9.835 1.00 0.00 N ATOM 58 CZ ARG A 4 45.060 -1.760 9.614 1.00 0.00 C ATOM 59 NH1 ARG A 4 43.772 -1.796 9.407 1.00 0.00 N ATOM 60 NH2 ARG A 4 45.755 -2.865 9.598 1.00 0.00 N ATOM 0 H ARG A 4 46.365 4.094 11.656 1.00 0.00 H new ATOM 0 HA ARG A 4 47.503 3.875 8.870 1.00 0.00 H new ATOM 0 HB2 ARG A 4 44.901 3.210 10.343 1.00 0.00 H new ATOM 0 HB3 ARG A 4 44.966 3.235 8.592 1.00 0.00 H new ATOM 0 HG2 ARG A 4 46.936 1.611 8.707 1.00 0.00 H new ATOM 0 HG3 ARG A 4 46.692 1.507 10.439 1.00 0.00 H new ATOM 0 HD2 ARG A 4 44.166 0.921 9.783 1.00 0.00 H new ATOM 0 HD3 ARG A 4 44.850 0.532 8.217 1.00 0.00 H new ATOM 0 HE ARG A 4 46.507 -0.588 10.393 1.00 0.00 H new ATOM 0 HH11 ARG A 4 43.229 -0.932 9.418 1.00 0.00 H new ATOM 0 HH12 ARG A 4 43.308 -2.688 9.234 1.00 0.00 H new ATOM 0 HH21 ARG A 4 46.762 -2.837 9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 4 45.291 -3.757 9.425 1.00 0.00 H new ATOM 74 N ALA A 5 46.049 5.737 7.845 1.00 0.00 N ATOM 75 CA ALA A 5 45.567 7.066 7.372 1.00 0.00 C ATOM 76 C ALA A 5 44.263 6.916 6.586 1.00 0.00 C ATOM 77 O ALA A 5 44.238 6.356 5.507 1.00 0.00 O ATOM 78 CB ALA A 5 46.684 7.588 6.468 1.00 0.00 C ATOM 0 H ALA A 5 46.256 5.062 7.109 1.00 0.00 H new ATOM 0 HA ALA A 5 45.356 7.745 8.198 1.00 0.00 H new ATOM 0 HB1 ALA A 5 46.408 8.567 6.076 1.00 0.00 H new ATOM 0 HB2 ALA A 5 47.606 7.674 7.042 1.00 0.00 H new ATOM 0 HB3 ALA A 5 46.835 6.896 5.640 1.00 0.00 H new ATOM 84 N CYS A 6 43.182 7.419 7.116 1.00 0.00 N ATOM 85 CA CYS A 6 41.882 7.313 6.397 1.00 0.00 C ATOM 86 C CYS A 6 41.998 7.968 5.019 1.00 0.00 C ATOM 87 O CYS A 6 41.268 7.645 4.102 1.00 0.00 O ATOM 88 CB CYS A 6 40.886 8.070 7.275 1.00 0.00 C ATOM 89 SG CYS A 6 40.735 7.235 8.873 1.00 0.00 S ATOM 0 H CYS A 6 43.143 7.898 8.015 1.00 0.00 H new ATOM 0 HA CYS A 6 41.574 6.280 6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 6 41.220 9.097 7.420 1.00 0.00 H new ATOM 0 HB3 CYS A 6 39.914 8.117 6.784 1.00 0.00 H new ATOM 94 N TYR A 7 42.916 8.884 4.865 1.00 0.00 N ATOM 95 CA TYR A 7 43.086 9.556 3.546 1.00 0.00 C ATOM 96 C TYR A 7 43.449 8.521 2.481 1.00 0.00 C ATOM 97 O TYR A 7 43.025 8.606 1.345 1.00 0.00 O ATOM 98 CB TYR A 7 44.234 10.545 3.747 1.00 0.00 C ATOM 99 CG TYR A 7 44.561 11.208 2.429 1.00 0.00 C ATOM 100 CD1 TYR A 7 43.669 12.131 1.873 1.00 0.00 C ATOM 101 CD2 TYR A 7 45.754 10.898 1.764 1.00 0.00 C ATOM 102 CE1 TYR A 7 43.968 12.745 0.651 1.00 0.00 C ATOM 103 CE2 TYR A 7 46.053 11.512 0.541 1.00 0.00 C ATOM 104 CZ TYR A 7 45.159 12.436 -0.015 1.00 0.00 C ATOM 105 OH TYR A 7 45.455 13.043 -1.220 1.00 0.00 O ATOM 0 H TYR A 7 43.555 9.196 5.596 1.00 0.00 H new ATOM 0 HA TYR A 7 42.177 10.056 3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 7 43.956 11.297 4.486 1.00 0.00 H new ATOM 0 HB3 TYR A 7 45.112 10.027 4.134 1.00 0.00 H new ATOM 0 HD1 TYR A 7 42.749 12.370 2.387 1.00 0.00 H new ATOM 0 HD2 TYR A 7 46.443 10.186 2.194 1.00 0.00 H new ATOM 0 HE1 TYR A 7 43.279 13.458 0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 7 46.972 11.273 0.027 1.00 0.00 H new ATOM 0 HH TYR A 7 46.320 12.717 -1.547 1.00 0.00 H new ATOM 115 N ARG A 8 44.231 7.542 2.842 1.00 0.00 N ATOM 116 CA ARG A 8 44.620 6.497 1.856 1.00 0.00 C ATOM 117 C ARG A 8 43.396 5.662 1.472 1.00 0.00 C ATOM 118 O ARG A 8 43.206 5.310 0.324 1.00 0.00 O ATOM 119 CB ARG A 8 45.654 5.639 2.585 1.00 0.00 C ATOM 120 CG ARG A 8 46.152 4.533 1.654 1.00 0.00 C ATOM 121 CD ARG A 8 46.956 3.516 2.465 1.00 0.00 C ATOM 122 NE ARG A 8 47.258 2.416 1.508 1.00 0.00 N ATOM 123 CZ ARG A 8 46.390 1.462 1.317 1.00 0.00 C ATOM 124 NH1 ARG A 8 45.760 0.940 2.333 1.00 0.00 N ATOM 125 NH2 ARG A 8 46.149 1.030 0.108 1.00 0.00 N ATOM 0 H ARG A 8 44.618 7.421 3.778 1.00 0.00 H new ATOM 0 HA ARG A 8 45.020 6.917 0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 8 46.490 6.258 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 8 45.212 5.203 3.481 1.00 0.00 H new ATOM 0 HG2 ARG A 8 45.308 4.043 1.168 1.00 0.00 H new ATOM 0 HG3 ARG A 8 46.772 4.958 0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 8 47.871 3.959 2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 8 46.385 3.151 3.319 1.00 0.00 H new ATOM 0 HE ARG A 8 48.144 2.409 1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 8 45.946 1.278 3.277 1.00 0.00 H new ATOM 0 HH12 ARG A 8 45.081 0.194 2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 8 46.640 1.439 -0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 8 45.470 0.284 -0.041 1.00 0.00 H new ATOM 139 N GLU A 9 42.562 5.347 2.424 1.00 0.00 N ATOM 140 CA GLU A 9 41.347 4.541 2.117 1.00 0.00 C ATOM 141 C GLU A 9 40.402 5.339 1.213 1.00 0.00 C ATOM 142 O GLU A 9 39.619 4.783 0.470 1.00 0.00 O ATOM 143 CB GLU A 9 40.698 4.270 3.474 1.00 0.00 C ATOM 144 CG GLU A 9 41.608 3.359 4.300 1.00 0.00 C ATOM 145 CD GLU A 9 41.651 1.970 3.663 1.00 0.00 C ATOM 146 OE1 GLU A 9 40.750 1.660 2.901 1.00 0.00 O ATOM 147 OE2 GLU A 9 42.585 1.237 3.947 1.00 0.00 O ATOM 0 H GLU A 9 42.670 5.613 3.403 1.00 0.00 H new ATOM 0 HA GLU A 9 41.583 3.616 1.590 1.00 0.00 H new ATOM 0 HB2 GLU A 9 40.528 5.208 4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 9 39.724 3.801 3.336 1.00 0.00 H new ATOM 0 HG2 GLU A 9 42.613 3.779 4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 9 41.240 3.290 5.324 1.00 0.00 H new ATOM 154 N GLY A 10 40.475 6.642 1.269 1.00 0.00 N ATOM 155 CA GLY A 10 39.587 7.477 0.409 1.00 0.00 C ATOM 156 C GLY A 10 38.384 7.963 1.223 1.00 0.00 C ATOM 157 O GLY A 10 37.514 8.639 0.715 1.00 0.00 O ATOM 0 H GLY A 10 41.111 7.164 1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 10 40.142 8.330 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 10 39.247 6.897 -0.449 1.00 0.00 H new ATOM 161 N GLY A 11 38.329 7.626 2.482 1.00 0.00 N ATOM 162 CA GLY A 11 37.180 8.074 3.318 1.00 0.00 C ATOM 163 C GLY A 11 37.258 9.588 3.524 1.00 0.00 C ATOM 164 O GLY A 11 38.071 10.265 2.925 1.00 0.00 O ATOM 0 H GLY A 11 39.027 7.062 2.967 1.00 0.00 H new ATOM 0 HA2 GLY A 11 36.240 7.810 2.834 1.00 0.00 H new ATOM 0 HA3 GLY A 11 37.197 7.564 4.281 1.00 0.00 H new ATOM 168 N GLU A 12 36.418 10.127 4.366 1.00 0.00 N ATOM 169 CA GLU A 12 36.446 11.599 4.610 1.00 0.00 C ATOM 170 C GLU A 12 36.469 11.887 6.115 1.00 0.00 C ATOM 171 O GLU A 12 35.856 11.190 6.899 1.00 0.00 O ATOM 172 CB GLU A 12 35.157 12.128 3.980 1.00 0.00 C ATOM 173 CG GLU A 12 35.193 11.886 2.470 1.00 0.00 C ATOM 174 CD GLU A 12 33.839 12.258 1.862 1.00 0.00 C ATOM 175 OE1 GLU A 12 32.931 12.549 2.622 1.00 0.00 O ATOM 176 OE2 GLU A 12 33.734 12.244 0.646 1.00 0.00 O ATOM 0 H GLU A 12 35.714 9.613 4.895 1.00 0.00 H new ATOM 0 HA GLU A 12 37.331 12.072 4.185 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.293 11.629 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.049 13.193 4.186 1.00 0.00 H new ATOM 0 HG2 GLU A 12 35.984 12.481 2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 12 35.422 10.840 2.264 1.00 0.00 H new ATOM 183 N CYS A 13 37.173 12.907 6.524 1.00 0.00 N ATOM 184 CA CYS A 13 37.236 13.232 7.978 1.00 0.00 C ATOM 185 C CYS A 13 36.375 14.460 8.288 1.00 0.00 C ATOM 186 O CYS A 13 36.567 15.521 7.728 1.00 0.00 O ATOM 187 CB CYS A 13 38.710 13.528 8.254 1.00 0.00 C ATOM 188 SG CYS A 13 39.621 11.971 8.394 1.00 0.00 S ATOM 0 H CYS A 13 37.706 13.528 5.916 1.00 0.00 H new ATOM 0 HA CYS A 13 36.859 12.418 8.598 1.00 0.00 H new ATOM 0 HB2 CYS A 13 39.127 14.135 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 13 38.810 14.105 9.174 1.00 0.00 H new ATOM 193 N LEU A 14 35.431 14.323 9.179 1.00 0.00 N ATOM 194 CA LEU A 14 34.558 15.479 9.527 1.00 0.00 C ATOM 195 C LEU A 14 34.634 15.762 11.029 1.00 0.00 C ATOM 196 O LEU A 14 34.750 14.860 11.835 1.00 0.00 O ATOM 197 CB LEU A 14 33.142 15.043 9.140 1.00 0.00 C ATOM 198 CG LEU A 14 33.057 14.856 7.622 1.00 0.00 C ATOM 199 CD1 LEU A 14 33.697 16.057 6.923 1.00 0.00 C ATOM 200 CD2 LEU A 14 33.793 13.575 7.221 1.00 0.00 C ATOM 0 H LEU A 14 35.227 13.459 9.681 1.00 0.00 H new ATOM 0 HA LEU A 14 34.859 16.391 9.011 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.887 14.112 9.646 1.00 0.00 H new ATOM 0 HB3 LEU A 14 32.419 15.791 9.465 1.00 0.00 H new ATOM 0 HG LEU A 14 32.011 14.779 7.324 1.00 0.00 H new ATOM 0 HD11 LEU A 14 33.637 15.924 5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 14 33.169 16.967 7.207 1.00 0.00 H new ATOM 0 HD13 LEU A 14 34.742 16.137 7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.732 13.443 6.141 1.00 0.00 H new ATOM 0 HD22 LEU A 14 34.839 13.648 7.519 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.333 12.721 7.717 1.00 0.00 H new ATOM 212 N GLN A 15 34.567 17.008 11.414 1.00 0.00 N ATOM 213 CA GLN A 15 34.632 17.343 12.866 1.00 0.00 C ATOM 214 C GLN A 15 33.511 16.622 13.621 1.00 0.00 C ATOM 215 O GLN A 15 33.563 16.458 14.824 1.00 0.00 O ATOM 216 CB GLN A 15 34.439 18.857 12.931 1.00 0.00 C ATOM 217 CG GLN A 15 34.579 19.329 14.380 1.00 0.00 C ATOM 218 CD GLN A 15 34.209 20.810 14.469 1.00 0.00 C ATOM 219 OE1 GLN A 15 34.400 21.554 13.527 1.00 0.00 O ATOM 220 NE2 GLN A 15 33.682 21.273 15.569 1.00 0.00 N ATOM 0 H GLN A 15 34.470 17.807 10.787 1.00 0.00 H new ATOM 0 HA GLN A 15 35.572 17.035 13.323 1.00 0.00 H new ATOM 0 HB2 GLN A 15 35.177 19.355 12.302 1.00 0.00 H new ATOM 0 HB3 GLN A 15 33.456 19.126 12.543 1.00 0.00 H new ATOM 0 HG2 GLN A 15 33.931 18.741 15.030 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.601 19.177 14.727 1.00 0.00 H new ATOM 0 HE21 GLN A 15 33.522 20.649 16.360 1.00 0.00 H new ATOM 0 HE22 GLN A 15 33.430 22.259 15.638 1.00 0.00 H new ATOM 229 N ARG A 16 32.499 16.190 12.920 1.00 0.00 N ATOM 230 CA ARG A 16 31.372 15.477 13.587 1.00 0.00 C ATOM 231 C ARG A 16 30.468 14.834 12.534 1.00 0.00 C ATOM 232 O ARG A 16 29.371 15.290 12.280 1.00 0.00 O ATOM 233 CB ARG A 16 30.616 16.557 14.360 1.00 0.00 C ATOM 234 CG ARG A 16 29.592 15.896 15.285 1.00 0.00 C ATOM 235 CD ARG A 16 28.742 16.975 15.959 1.00 0.00 C ATOM 236 NE ARG A 16 29.670 17.664 16.899 1.00 0.00 N ATOM 237 CZ ARG A 16 29.210 18.558 17.731 1.00 0.00 C ATOM 238 NH1 ARG A 16 29.415 19.827 17.505 1.00 0.00 N ATOM 239 NH2 ARG A 16 28.545 18.182 18.789 1.00 0.00 N ATOM 0 H ARG A 16 32.403 16.300 11.910 1.00 0.00 H new ATOM 0 HA ARG A 16 31.716 14.679 14.245 1.00 0.00 H new ATOM 0 HB2 ARG A 16 31.314 17.159 14.942 1.00 0.00 H new ATOM 0 HB3 ARG A 16 30.114 17.232 13.667 1.00 0.00 H new ATOM 0 HG2 ARG A 16 28.955 15.219 14.715 1.00 0.00 H new ATOM 0 HG3 ARG A 16 30.101 15.296 16.039 1.00 0.00 H new ATOM 0 HD2 ARG A 16 28.334 17.671 15.226 1.00 0.00 H new ATOM 0 HD3 ARG A 16 27.896 16.537 16.489 1.00 0.00 H new ATOM 0 HE ARG A 16 30.664 17.437 16.892 1.00 0.00 H new ATOM 0 HH11 ARG A 16 29.935 20.120 16.678 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.055 20.525 18.155 1.00 0.00 H new ATOM 0 HH21 ARG A 16 28.385 17.190 18.965 1.00 0.00 H new ATOM 0 HH22 ARG A 16 28.185 18.880 19.440 1.00 0.00 H new ATOM 253 N CYS A 17 30.927 13.779 11.919 1.00 0.00 N ATOM 254 CA CYS A 17 30.107 13.096 10.874 1.00 0.00 C ATOM 255 C CYS A 17 28.636 13.045 11.294 1.00 0.00 C ATOM 256 O CYS A 17 28.316 12.950 12.462 1.00 0.00 O ATOM 257 CB CYS A 17 30.679 11.680 10.779 1.00 0.00 C ATOM 258 SG CYS A 17 32.450 11.757 10.418 1.00 0.00 S ATOM 0 H CYS A 17 31.839 13.357 12.095 1.00 0.00 H new ATOM 0 HA CYS A 17 30.147 13.621 9.920 1.00 0.00 H new ATOM 0 HB2 CYS A 17 30.512 11.147 11.715 1.00 0.00 H new ATOM 0 HB3 CYS A 17 30.163 11.121 9.998 1.00 0.00 H new ATOM 263 N ILE A 18 27.740 13.099 10.347 1.00 0.00 N ATOM 264 CA ILE A 18 26.291 13.045 10.689 1.00 0.00 C ATOM 265 C ILE A 18 25.842 11.589 10.836 1.00 0.00 C ATOM 266 O ILE A 18 26.593 10.671 10.572 1.00 0.00 O ATOM 267 CB ILE A 18 25.581 13.712 9.511 1.00 0.00 C ATOM 268 CG1 ILE A 18 26.169 15.106 9.279 1.00 0.00 C ATOM 269 CG2 ILE A 18 24.087 13.832 9.814 1.00 0.00 C ATOM 270 CD1 ILE A 18 25.598 15.691 7.987 1.00 0.00 C ATOM 0 H ILE A 18 27.949 13.178 9.352 1.00 0.00 H new ATOM 0 HA ILE A 18 26.067 13.544 11.632 1.00 0.00 H new ATOM 0 HB ILE A 18 25.722 13.106 8.616 1.00 0.00 H new ATOM 0 HG12 ILE A 18 25.933 15.757 10.121 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.256 15.048 9.216 1.00 0.00 H new ATOM 0 HG21 ILE A 18 23.582 14.308 8.973 1.00 0.00 H new ATOM 0 HG22 ILE A 18 23.667 12.839 9.974 1.00 0.00 H new ATOM 0 HG23 ILE A 18 23.945 14.435 10.711 1.00 0.00 H new ATOM 0 HD11 ILE A 18 26.016 16.684 7.821 1.00 0.00 H new ATOM 0 HD12 ILE A 18 25.857 15.044 7.149 1.00 0.00 H new ATOM 0 HD13 ILE A 18 24.513 15.763 8.068 1.00 0.00 H new ATOM 282 N GLY A 19 24.627 11.368 11.255 1.00 0.00 N ATOM 283 CA GLY A 19 24.138 9.970 11.418 1.00 0.00 C ATOM 284 C GLY A 19 24.345 9.198 10.115 1.00 0.00 C ATOM 285 O GLY A 19 24.822 8.082 10.108 1.00 0.00 O ATOM 0 H GLY A 19 23.952 12.095 11.492 1.00 0.00 H new ATOM 0 HA2 GLY A 19 24.673 9.480 12.232 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.082 9.973 11.687 1.00 0.00 H new ATOM 289 N LEU A 20 23.981 9.788 9.014 1.00 0.00 N ATOM 290 CA LEU A 20 24.143 9.101 7.699 1.00 0.00 C ATOM 291 C LEU A 20 25.571 8.574 7.537 1.00 0.00 C ATOM 292 O LEU A 20 25.787 7.461 7.101 1.00 0.00 O ATOM 293 CB LEU A 20 23.847 10.181 6.655 1.00 0.00 C ATOM 294 CG LEU A 20 23.914 9.580 5.245 1.00 0.00 C ATOM 295 CD1 LEU A 20 25.377 9.350 4.856 1.00 0.00 C ATOM 296 CD2 LEU A 20 23.159 8.249 5.215 1.00 0.00 C ATOM 0 H LEU A 20 23.575 10.723 8.965 1.00 0.00 H new ATOM 0 HA LEU A 20 23.482 8.240 7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 20 22.859 10.608 6.831 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.567 10.994 6.747 1.00 0.00 H new ATOM 0 HG LEU A 20 23.455 10.269 4.537 1.00 0.00 H new ATOM 0 HD11 LEU A 20 25.424 8.923 3.854 1.00 0.00 H new ATOM 0 HD12 LEU A 20 25.911 10.300 4.871 1.00 0.00 H new ATOM 0 HD13 LEU A 20 25.838 8.663 5.565 1.00 0.00 H new ATOM 0 HD21 LEU A 20 23.209 7.825 4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 20 23.613 7.557 5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.117 8.416 5.487 1.00 0.00 H new ATOM 308 N PHE A 21 26.546 9.370 7.872 1.00 0.00 N ATOM 309 CA PHE A 21 27.962 8.924 7.726 1.00 0.00 C ATOM 310 C PHE A 21 28.346 7.953 8.848 1.00 0.00 C ATOM 311 O PHE A 21 27.845 8.034 9.953 1.00 0.00 O ATOM 312 CB PHE A 21 28.791 10.206 7.823 1.00 0.00 C ATOM 313 CG PHE A 21 28.499 11.092 6.635 1.00 0.00 C ATOM 314 CD1 PHE A 21 27.426 11.989 6.680 1.00 0.00 C ATOM 315 CD2 PHE A 21 29.304 11.021 5.492 1.00 0.00 C ATOM 316 CE1 PHE A 21 27.156 12.814 5.581 1.00 0.00 C ATOM 317 CE2 PHE A 21 29.034 11.845 4.393 1.00 0.00 C ATOM 318 CZ PHE A 21 27.960 12.742 4.438 1.00 0.00 C ATOM 0 H PHE A 21 26.425 10.313 8.242 1.00 0.00 H new ATOM 0 HA PHE A 21 28.127 8.395 6.787 1.00 0.00 H new ATOM 0 HB2 PHE A 21 28.557 10.733 8.748 1.00 0.00 H new ATOM 0 HB3 PHE A 21 29.853 9.962 7.855 1.00 0.00 H new ATOM 0 HD1 PHE A 21 26.806 12.045 7.562 1.00 0.00 H new ATOM 0 HD2 PHE A 21 30.134 10.330 5.458 1.00 0.00 H new ATOM 0 HE1 PHE A 21 26.327 13.506 5.616 1.00 0.00 H new ATOM 0 HE2 PHE A 21 29.654 11.789 3.511 1.00 0.00 H new ATOM 0 HZ PHE A 21 27.752 13.378 3.591 1.00 0.00 H new ATOM 328 N HIS A 22 29.240 7.041 8.572 1.00 0.00 N ATOM 329 CA HIS A 22 29.669 6.069 9.619 1.00 0.00 C ATOM 330 C HIS A 22 31.143 6.303 9.967 1.00 0.00 C ATOM 331 O HIS A 22 31.944 6.631 9.114 1.00 0.00 O ATOM 332 CB HIS A 22 29.479 4.690 8.987 1.00 0.00 C ATOM 333 CG HIS A 22 28.012 4.423 8.790 1.00 0.00 C ATOM 334 ND1 HIS A 22 27.195 3.987 9.822 1.00 0.00 N ATOM 335 CD2 HIS A 22 27.201 4.524 7.688 1.00 0.00 C ATOM 336 CE1 HIS A 22 25.954 3.841 9.323 1.00 0.00 C ATOM 337 NE2 HIS A 22 25.902 4.155 8.025 1.00 0.00 N ATOM 0 H HIS A 22 29.692 6.927 7.665 1.00 0.00 H new ATOM 0 HA HIS A 22 29.098 6.171 10.542 1.00 0.00 H new ATOM 0 HB2 HIS A 22 29.999 4.642 8.030 1.00 0.00 H new ATOM 0 HB3 HIS A 22 29.916 3.923 9.626 1.00 0.00 H new ATOM 0 HD2 HIS A 22 27.522 4.842 6.707 1.00 0.00 H new ATOM 0 HE1 HIS A 22 25.104 3.510 9.901 1.00 0.00 H new ATOM 0 HE2 HIS A 22 25.086 4.130 7.413 1.00 0.00 H new ATOM 345 N LYS A 23 31.507 6.147 11.209 1.00 0.00 N ATOM 346 CA LYS A 23 32.931 6.373 11.595 1.00 0.00 C ATOM 347 C LYS A 23 33.681 5.044 11.702 1.00 0.00 C ATOM 348 O LYS A 23 33.324 4.176 12.475 1.00 0.00 O ATOM 349 CB LYS A 23 32.871 7.065 12.958 1.00 0.00 C ATOM 350 CG LYS A 23 34.288 7.451 13.394 1.00 0.00 C ATOM 351 CD LYS A 23 34.227 8.195 14.730 1.00 0.00 C ATOM 352 CE LYS A 23 33.754 7.238 15.824 1.00 0.00 C ATOM 353 NZ LYS A 23 33.677 8.074 17.055 1.00 0.00 N ATOM 0 H LYS A 23 30.886 5.874 11.971 1.00 0.00 H new ATOM 0 HA LYS A 23 33.461 6.972 10.854 1.00 0.00 H new ATOM 0 HB2 LYS A 23 32.242 7.953 12.900 1.00 0.00 H new ATOM 0 HB3 LYS A 23 32.419 6.402 13.696 1.00 0.00 H new ATOM 0 HG2 LYS A 23 34.906 6.558 13.491 1.00 0.00 H new ATOM 0 HG3 LYS A 23 34.754 8.081 12.636 1.00 0.00 H new ATOM 0 HD2 LYS A 23 35.209 8.595 14.981 1.00 0.00 H new ATOM 0 HD3 LYS A 23 33.547 9.044 14.655 1.00 0.00 H new ATOM 0 HE2 LYS A 23 32.784 6.805 15.579 1.00 0.00 H new ATOM 0 HE3 LYS A 23 34.450 6.409 15.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 33.359 7.488 17.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 34.616 8.467 17.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 33.002 8.851 16.905 1.00 0.00 H new ATOM 367 N ILE A 24 34.730 4.886 10.942 1.00 0.00 N ATOM 368 CA ILE A 24 35.519 3.621 11.010 1.00 0.00 C ATOM 369 C ILE A 24 36.546 3.737 12.135 1.00 0.00 C ATOM 370 O ILE A 24 36.878 2.775 12.800 1.00 0.00 O ATOM 371 CB ILE A 24 36.230 3.506 9.658 1.00 0.00 C ATOM 372 CG1 ILE A 24 35.276 3.905 8.530 1.00 0.00 C ATOM 373 CG2 ILE A 24 36.695 2.061 9.452 1.00 0.00 C ATOM 374 CD1 ILE A 24 35.951 3.660 7.179 1.00 0.00 C ATOM 0 H ILE A 24 35.076 5.578 10.277 1.00 0.00 H new ATOM 0 HA ILE A 24 34.895 2.749 11.207 1.00 0.00 H new ATOM 0 HB ILE A 24 37.092 4.174 9.646 1.00 0.00 H new ATOM 0 HG12 ILE A 24 34.354 3.327 8.598 1.00 0.00 H new ATOM 0 HG13 ILE A 24 35.002 4.956 8.626 1.00 0.00 H new ATOM 0 HG21 ILE A 24 37.202 1.975 8.491 1.00 0.00 H new ATOM 0 HG22 ILE A 24 37.383 1.783 10.251 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.832 1.395 9.468 1.00 0.00 H new ATOM 0 HD11 ILE A 24 35.271 3.944 6.376 1.00 0.00 H new ATOM 0 HD12 ILE A 24 36.860 4.257 7.113 1.00 0.00 H new ATOM 0 HD13 ILE A 24 36.203 2.604 7.084 1.00 0.00 H new ATOM 386 N GLY A 25 37.044 4.921 12.346 1.00 0.00 N ATOM 387 CA GLY A 25 38.050 5.139 13.422 1.00 0.00 C ATOM 388 C GLY A 25 38.218 6.642 13.646 1.00 0.00 C ATOM 389 O GLY A 25 37.252 7.370 13.762 1.00 0.00 O ATOM 0 H GLY A 25 36.795 5.755 11.815 1.00 0.00 H new ATOM 0 HA2 GLY A 25 37.727 4.654 14.343 1.00 0.00 H new ATOM 0 HA3 GLY A 25 39.004 4.691 13.143 1.00 0.00 H new ATOM 393 N THR A 26 39.431 7.118 13.697 1.00 0.00 N ATOM 394 CA THR A 26 39.645 8.579 13.905 1.00 0.00 C ATOM 395 C THR A 26 40.622 9.124 12.861 1.00 0.00 C ATOM 396 O THR A 26 41.333 8.382 12.214 1.00 0.00 O ATOM 397 CB THR A 26 40.236 8.706 15.310 1.00 0.00 C ATOM 398 OG1 THR A 26 39.567 7.811 16.186 1.00 0.00 O ATOM 399 CG2 THR A 26 40.058 10.142 15.806 1.00 0.00 C ATOM 0 H THR A 26 40.281 6.562 13.604 1.00 0.00 H new ATOM 0 HA THR A 26 38.720 9.146 13.803 1.00 0.00 H new ATOM 0 HB THR A 26 41.298 8.460 15.285 1.00 0.00 H new ATOM 0 HG1 THR A 26 39.946 7.890 17.086 1.00 0.00 H new ATOM 0 HG21 THR A 26 40.478 10.236 16.807 1.00 0.00 H new ATOM 0 HG22 THR A 26 40.572 10.826 15.131 1.00 0.00 H new ATOM 0 HG23 THR A 26 38.997 10.389 15.833 1.00 0.00 H new ATOM 407 N CYS A 27 40.660 10.417 12.694 1.00 0.00 N ATOM 408 CA CYS A 27 41.589 11.014 11.694 1.00 0.00 C ATOM 409 C CYS A 27 42.893 11.438 12.363 1.00 0.00 C ATOM 410 O CYS A 27 43.274 10.928 13.399 1.00 0.00 O ATOM 411 CB CYS A 27 40.851 12.235 11.144 1.00 0.00 C ATOM 412 SG CYS A 27 41.293 12.472 9.405 1.00 0.00 S ATOM 0 H CYS A 27 40.087 11.087 13.208 1.00 0.00 H new ATOM 0 HA CYS A 27 41.853 10.306 10.908 1.00 0.00 H new ATOM 0 HB2 CYS A 27 39.774 12.097 11.241 1.00 0.00 H new ATOM 0 HB3 CYS A 27 41.112 13.122 11.721 1.00 0.00 H new ATOM 417 N ASN A 28 43.580 12.361 11.763 1.00 0.00 N ATOM 418 CA ASN A 28 44.873 12.839 12.328 1.00 0.00 C ATOM 419 C ASN A 28 44.659 13.540 13.676 1.00 0.00 C ATOM 420 O ASN A 28 45.040 14.679 13.858 1.00 0.00 O ATOM 421 CB ASN A 28 45.397 13.830 11.291 1.00 0.00 C ATOM 422 CG ASN A 28 45.893 13.067 10.060 1.00 0.00 C ATOM 423 OD1 ASN A 28 46.576 12.070 10.184 1.00 0.00 O ATOM 424 ND2 ASN A 28 45.573 13.495 8.870 1.00 0.00 N ATOM 0 H ASN A 28 43.300 12.813 10.893 1.00 0.00 H new ATOM 0 HA ASN A 28 45.567 12.019 12.516 1.00 0.00 H new ATOM 0 HB2 ASN A 28 44.608 14.526 11.007 1.00 0.00 H new ATOM 0 HB3 ASN A 28 46.207 14.422 11.716 1.00 0.00 H new ATOM 0 HD21 ASN A 28 45.896 12.993 8.043 1.00 0.00 H new ATOM 0 HD22 ASN A 28 45.000 14.332 8.766 1.00 0.00 H new ATOM 431 N PHE A 29 44.065 12.866 14.624 1.00 0.00 N ATOM 432 CA PHE A 29 43.841 13.492 15.961 1.00 0.00 C ATOM 433 C PHE A 29 43.124 14.839 15.821 1.00 0.00 C ATOM 434 O PHE A 29 43.119 15.643 16.732 1.00 0.00 O ATOM 435 CB PHE A 29 45.242 13.692 16.540 1.00 0.00 C ATOM 436 CG PHE A 29 45.135 14.344 17.898 1.00 0.00 C ATOM 437 CD1 PHE A 29 44.847 13.565 19.024 1.00 0.00 C ATOM 438 CD2 PHE A 29 45.319 15.727 18.031 1.00 0.00 C ATOM 439 CE1 PHE A 29 44.744 14.167 20.284 1.00 0.00 C ATOM 440 CE2 PHE A 29 45.215 16.328 19.290 1.00 0.00 C ATOM 441 CZ PHE A 29 44.928 15.548 20.417 1.00 0.00 C ATOM 0 H PHE A 29 43.725 11.909 14.531 1.00 0.00 H new ATOM 0 HA PHE A 29 43.212 12.872 16.600 1.00 0.00 H new ATOM 0 HB2 PHE A 29 45.753 12.733 16.624 1.00 0.00 H new ATOM 0 HB3 PHE A 29 45.838 14.313 15.872 1.00 0.00 H new ATOM 0 HD1 PHE A 29 44.704 12.499 18.921 1.00 0.00 H new ATOM 0 HD2 PHE A 29 45.541 16.329 17.162 1.00 0.00 H new ATOM 0 HE1 PHE A 29 44.523 13.566 21.153 1.00 0.00 H new ATOM 0 HE2 PHE A 29 45.356 17.394 19.393 1.00 0.00 H new ATOM 0 HZ PHE A 29 44.849 16.012 21.389 1.00 0.00 H new ATOM 451 N ARG A 30 42.518 15.098 14.697 1.00 0.00 N ATOM 452 CA ARG A 30 41.811 16.399 14.524 1.00 0.00 C ATOM 453 C ARG A 30 40.359 16.164 14.100 1.00 0.00 C ATOM 454 O ARG A 30 39.452 16.825 14.565 1.00 0.00 O ATOM 455 CB ARG A 30 42.590 17.127 13.428 1.00 0.00 C ATOM 456 CG ARG A 30 43.944 17.568 13.986 1.00 0.00 C ATOM 457 CD ARG A 30 44.687 18.402 12.940 1.00 0.00 C ATOM 458 NE ARG A 30 46.050 18.596 13.511 1.00 0.00 N ATOM 459 CZ ARG A 30 47.011 19.067 12.764 1.00 0.00 C ATOM 460 NH1 ARG A 30 46.730 19.684 11.650 1.00 0.00 N ATOM 461 NH2 ARG A 30 48.253 18.919 13.132 1.00 0.00 N ATOM 0 H ARG A 30 42.481 14.470 13.894 1.00 0.00 H new ATOM 0 HA ARG A 30 41.774 16.978 15.447 1.00 0.00 H new ATOM 0 HB2 ARG A 30 42.733 16.471 12.569 1.00 0.00 H new ATOM 0 HB3 ARG A 30 42.027 17.993 13.078 1.00 0.00 H new ATOM 0 HG2 ARG A 30 43.801 18.152 14.895 1.00 0.00 H new ATOM 0 HG3 ARG A 30 44.538 16.695 14.258 1.00 0.00 H new ATOM 0 HD2 ARG A 30 44.729 17.887 11.980 1.00 0.00 H new ATOM 0 HD3 ARG A 30 44.190 19.357 12.768 1.00 0.00 H new ATOM 0 HE ARG A 30 46.232 18.360 14.487 1.00 0.00 H new ATOM 0 HH11 ARG A 30 45.758 19.799 11.362 1.00 0.00 H new ATOM 0 HH12 ARG A 30 47.482 20.052 11.067 1.00 0.00 H new ATOM 0 HH21 ARG A 30 48.473 18.436 14.003 1.00 0.00 H new ATOM 0 HH22 ARG A 30 49.005 19.287 12.549 1.00 0.00 H new ATOM 475 N PHE A 31 40.131 15.224 13.226 1.00 0.00 N ATOM 476 CA PHE A 31 38.737 14.947 12.779 1.00 0.00 C ATOM 477 C PHE A 31 38.425 13.456 12.925 1.00 0.00 C ATOM 478 O PHE A 31 39.301 12.652 13.179 1.00 0.00 O ATOM 479 CB PHE A 31 38.704 15.360 11.309 1.00 0.00 C ATOM 480 CG PHE A 31 38.980 16.840 11.199 1.00 0.00 C ATOM 481 CD1 PHE A 31 37.932 17.759 11.328 1.00 0.00 C ATOM 482 CD2 PHE A 31 40.285 17.293 10.970 1.00 0.00 C ATOM 483 CE1 PHE A 31 38.188 19.132 11.226 1.00 0.00 C ATOM 484 CE2 PHE A 31 40.541 18.665 10.869 1.00 0.00 C ATOM 485 CZ PHE A 31 39.492 19.585 10.997 1.00 0.00 C ATOM 0 H PHE A 31 40.849 14.636 12.802 1.00 0.00 H new ATOM 0 HA PHE A 31 37.997 15.487 13.370 1.00 0.00 H new ATOM 0 HB2 PHE A 31 39.447 14.797 10.745 1.00 0.00 H new ATOM 0 HB3 PHE A 31 37.731 15.127 10.876 1.00 0.00 H new ATOM 0 HD1 PHE A 31 36.926 17.409 11.506 1.00 0.00 H new ATOM 0 HD2 PHE A 31 41.094 16.584 10.871 1.00 0.00 H new ATOM 0 HE1 PHE A 31 37.379 19.841 11.324 1.00 0.00 H new ATOM 0 HE2 PHE A 31 41.547 19.015 10.692 1.00 0.00 H new ATOM 0 HZ PHE A 31 39.690 20.644 10.919 1.00 0.00 H new ATOM 495 N LYS A 32 37.187 13.080 12.765 1.00 0.00 N ATOM 496 CA LYS A 32 36.829 11.640 12.892 1.00 0.00 C ATOM 497 C LYS A 32 36.998 10.940 11.543 1.00 0.00 C ATOM 498 O LYS A 32 36.967 11.563 10.501 1.00 0.00 O ATOM 499 CB LYS A 32 35.362 11.625 13.324 1.00 0.00 C ATOM 500 CG LYS A 32 35.211 12.395 14.638 1.00 0.00 C ATOM 501 CD LYS A 32 36.109 11.765 15.706 1.00 0.00 C ATOM 502 CE LYS A 32 35.968 12.545 17.015 1.00 0.00 C ATOM 503 NZ LYS A 32 36.845 11.827 17.984 1.00 0.00 N ATOM 0 H LYS A 32 36.410 13.705 12.552 1.00 0.00 H new ATOM 0 HA LYS A 32 37.465 11.118 13.608 1.00 0.00 H new ATOM 0 HB2 LYS A 32 34.739 12.076 12.552 1.00 0.00 H new ATOM 0 HB3 LYS A 32 35.019 10.598 13.450 1.00 0.00 H new ATOM 0 HG2 LYS A 32 35.481 13.441 14.492 1.00 0.00 H new ATOM 0 HG3 LYS A 32 34.171 12.377 14.965 1.00 0.00 H new ATOM 0 HD2 LYS A 32 35.832 10.722 15.860 1.00 0.00 H new ATOM 0 HD3 LYS A 32 37.147 11.774 15.375 1.00 0.00 H new ATOM 0 HE2 LYS A 32 36.280 13.582 16.893 1.00 0.00 H new ATOM 0 HE3 LYS A 32 34.933 12.562 17.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 36.803 12.302 18.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 36.520 10.844 18.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 37.825 11.833 17.636 1.00 0.00 H new ATOM 517 N CYS A 33 37.175 9.649 11.555 1.00 0.00 N ATOM 518 CA CYS A 33 37.346 8.911 10.271 1.00 0.00 C ATOM 519 C CYS A 33 35.998 8.364 9.800 1.00 0.00 C ATOM 520 O CYS A 33 35.440 7.465 10.397 1.00 0.00 O ATOM 521 CB CYS A 33 38.308 7.768 10.597 1.00 0.00 C ATOM 522 SG CYS A 33 38.752 6.900 9.072 1.00 0.00 S ATOM 0 H CYS A 33 37.209 9.073 12.396 1.00 0.00 H new ATOM 0 HA CYS A 33 37.729 9.547 9.472 1.00 0.00 H new ATOM 0 HB2 CYS A 33 39.204 8.159 11.080 1.00 0.00 H new ATOM 0 HB3 CYS A 33 37.843 7.076 11.300 1.00 0.00 H new ATOM 527 N CYS A 34 35.469 8.900 8.735 1.00 0.00 N ATOM 528 CA CYS A 34 34.155 8.411 8.232 1.00 0.00 C ATOM 529 C CYS A 34 34.241 8.094 6.737 1.00 0.00 C ATOM 530 O CYS A 34 35.159 8.504 6.056 1.00 0.00 O ATOM 531 CB CYS A 34 33.184 9.563 8.481 1.00 0.00 C ATOM 532 SG CYS A 34 33.001 9.823 10.260 1.00 0.00 S ATOM 0 H CYS A 34 35.889 9.654 8.192 1.00 0.00 H new ATOM 0 HA CYS A 34 33.838 7.495 8.730 1.00 0.00 H new ATOM 0 HB2 CYS A 34 33.552 10.472 8.006 1.00 0.00 H new ATOM 0 HB3 CYS A 34 32.215 9.339 8.034 1.00 0.00 H new ATOM 537 N LYS A 35 33.288 7.364 6.224 1.00 0.00 N ATOM 538 CA LYS A 35 33.312 7.019 4.774 1.00 0.00 C ATOM 539 C LYS A 35 31.945 7.300 4.146 1.00 0.00 C ATOM 540 O LYS A 35 30.918 6.921 4.673 1.00 0.00 O ATOM 541 CB LYS A 35 33.625 5.522 4.735 1.00 0.00 C ATOM 542 CG LYS A 35 33.819 5.073 3.287 1.00 0.00 C ATOM 543 CD LYS A 35 34.264 3.608 3.268 1.00 0.00 C ATOM 544 CE LYS A 35 34.505 3.160 1.824 1.00 0.00 C ATOM 545 NZ LYS A 35 35.692 3.940 1.364 1.00 0.00 N ATOM 0 H LYS A 35 32.495 6.992 6.746 1.00 0.00 H new ATOM 0 HA LYS A 35 34.044 7.604 4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 35 34.525 5.314 5.314 1.00 0.00 H new ATOM 0 HB3 LYS A 35 32.813 4.959 5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 35 32.889 5.190 2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 35 34.565 5.698 2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 35 35.176 3.487 3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 35 33.502 2.981 3.731 1.00 0.00 H new ATOM 0 HE2 LYS A 35 34.694 2.088 1.771 1.00 0.00 H new ATOM 0 HE3 LYS A 35 33.635 3.362 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 36.181 3.416 0.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 35.381 4.863 0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 36.343 4.085 2.162 1.00 0.00 H new ATOM 559 N PHE A 36 31.922 7.964 3.023 1.00 0.00 N ATOM 560 CA PHE A 36 30.621 8.270 2.365 1.00 0.00 C ATOM 561 C PHE A 36 30.440 7.400 1.117 1.00 0.00 C ATOM 562 O PHE A 36 31.264 7.401 0.224 1.00 0.00 O ATOM 563 CB PHE A 36 30.710 9.747 1.979 1.00 0.00 C ATOM 564 CG PHE A 36 29.423 10.171 1.312 1.00 0.00 C ATOM 565 CD1 PHE A 36 28.222 10.159 2.034 1.00 0.00 C ATOM 566 CD2 PHE A 36 29.429 10.575 -0.029 1.00 0.00 C ATOM 567 CE1 PHE A 36 27.030 10.551 1.415 1.00 0.00 C ATOM 568 CE2 PHE A 36 28.236 10.967 -0.647 1.00 0.00 C ATOM 569 CZ PHE A 36 27.037 10.955 0.074 1.00 0.00 C ATOM 0 H PHE A 36 32.748 8.308 2.533 1.00 0.00 H new ATOM 0 HA PHE A 36 29.772 8.069 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 36 30.890 10.355 2.865 1.00 0.00 H new ATOM 0 HB3 PHE A 36 31.552 9.908 1.305 1.00 0.00 H new ATOM 0 HD1 PHE A 36 28.217 9.847 3.068 1.00 0.00 H new ATOM 0 HD2 PHE A 36 30.354 10.584 -0.586 1.00 0.00 H new ATOM 0 HE1 PHE A 36 26.104 10.542 1.971 1.00 0.00 H new ATOM 0 HE2 PHE A 36 28.241 11.279 -1.681 1.00 0.00 H new ATOM 0 HZ PHE A 36 26.117 11.257 -0.404 1.00 0.00 H new ATOM 579 N GLN A 37 29.371 6.655 1.050 1.00 0.00 N ATOM 580 CA GLN A 37 29.140 5.784 -0.138 1.00 0.00 C ATOM 581 C GLN A 37 27.805 6.135 -0.801 1.00 0.00 C ATOM 582 O GLN A 37 27.041 6.868 -0.195 1.00 0.00 O ATOM 583 CB GLN A 37 29.101 4.362 0.417 1.00 0.00 C ATOM 584 CG GLN A 37 27.847 4.190 1.278 1.00 0.00 C ATOM 585 CD GLN A 37 27.772 2.751 1.791 1.00 0.00 C ATOM 586 OE1 GLN A 37 28.769 2.060 1.845 1.00 0.00 O ATOM 587 NE2 GLN A 37 26.621 2.269 2.172 1.00 0.00 N ATOM 588 OXT GLN A 37 27.570 5.663 -1.900 1.00 0.00 O ATOM 0 H GLN A 37 28.647 6.611 1.767 1.00 0.00 H new ATOM 0 HA GLN A 37 29.914 5.907 -0.896 1.00 0.00 H new ATOM 0 HB2 GLN A 37 29.097 3.640 -0.400 1.00 0.00 H new ATOM 0 HB3 GLN A 37 29.994 4.166 1.011 1.00 0.00 H new ATOM 0 HG2 GLN A 37 27.871 4.885 2.117 1.00 0.00 H new ATOM 0 HG3 GLN A 37 26.957 4.426 0.694 1.00 0.00 H new ATOM 0 HE21 GLN A 37 25.784 2.850 2.126 1.00 0.00 H new ATOM 0 HE22 GLN A 37 26.558 1.311 2.516 1.00 0.00 H new TER 597 GLN A 37