USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 307 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 4 GLN : amide:sc= 0.0483 X(o=0.048,f=0) USER MOD Single : A 5 THR OG1 : rot 65:sc= 0.503 USER MOD Single : A 9 THR OG1 : rot -150:sc= -2.47! USER MOD Single : A 13 SER OG : rot 66:sc= 0.797 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 75:sc= 0.272 USER MOD Single : A 18 SER OG : rot 72:sc= 1.23 USER MOD Single : B 11 TYR OH : rot 0:sc= -0.595 USER MOD Single : B 14 THR OG1 : rot 73:sc= 0.995 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 80:sc= 0.251 USER MOD Single : B 22 SER OG : rot 89:sc= 0.0907 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.344 1.607 4.786 1.00 0.00 N ATOM 50 CA VAL B 4 -6.905 1.635 3.443 1.00 0.00 C ATOM 51 C VAL B 4 -6.873 0.239 2.833 1.00 0.00 C ATOM 52 O VAL B 4 -5.913 -0.507 3.020 1.00 0.00 O ATOM 53 CB VAL B 4 -6.183 2.639 2.514 1.00 0.00 C ATOM 54 CG1 VAL B 4 -6.658 4.056 2.796 1.00 0.00 C ATOM 55 CG2 VAL B 4 -4.672 2.548 2.665 1.00 0.00 C ATOM 0 HA VAL B 4 -7.937 1.973 3.536 1.00 0.00 H new ATOM 0 HB VAL B 4 -6.432 2.380 1.485 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -6.141 4.751 2.135 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -7.732 4.121 2.623 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -6.442 4.313 3.833 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -4.196 3.267 1.998 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -4.395 2.770 3.696 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.341 1.541 2.410 1.00 0.00 H new ATOM 65 N ARG B 5 -7.935 -0.120 2.126 1.00 0.00 N ATOM 66 CA ARG B 5 -8.030 -1.438 1.512 1.00 0.00 C ATOM 67 C ARG B 5 -7.819 -1.353 0.005 1.00 0.00 C ATOM 68 O ARG B 5 -8.670 -0.842 -0.722 1.00 0.00 O ATOM 69 CB ARG B 5 -9.390 -2.081 1.821 1.00 0.00 C ATOM 70 CG ARG B 5 -9.511 -2.624 3.241 1.00 0.00 C ATOM 71 CD ARG B 5 -9.926 -1.542 4.227 1.00 0.00 C ATOM 72 NE ARG B 5 -9.842 -1.994 5.617 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.329 -1.312 6.654 1.00 0.00 C ATOM 74 NH1 ARG B 5 -10.942 -0.151 6.461 1.00 0.00 N ATOM 75 NH2 ARG B 5 -10.193 -1.785 7.886 1.00 0.00 N ATOM 0 H ARG B 5 -8.742 0.482 1.963 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.243 -2.063 1.935 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.175 -1.343 1.657 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.565 -2.894 1.116 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.242 -3.432 3.260 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.556 -3.050 3.550 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.289 -0.668 4.093 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -10.947 -1.229 4.010 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.383 -2.885 5.804 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.042 0.222 5.517 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.313 0.368 7.257 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -9.715 -2.672 8.042 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -10.567 -1.261 8.678 1.00 0.00 H new ATOM 89 N LEU B 6 -6.676 -1.847 -0.454 1.00 0.00 N ATOM 90 CA LEU B 6 -6.341 -1.835 -1.873 1.00 0.00 C ATOM 91 C LEU B 6 -6.141 -3.265 -2.364 1.00 0.00 C ATOM 92 O LEU B 6 -5.655 -4.113 -1.623 1.00 0.00 O ATOM 93 CB LEU B 6 -5.065 -1.022 -2.132 1.00 0.00 C ATOM 94 CG LEU B 6 -5.158 0.497 -1.917 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.506 1.042 -2.365 1.00 0.00 C ATOM 96 CD2 LEU B 6 -4.890 0.849 -0.463 1.00 0.00 C ATOM 0 H LEU B 6 -5.960 -2.264 0.141 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.163 -1.368 -2.415 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.278 -1.409 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.750 -1.201 -3.160 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.392 0.967 -2.533 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -6.537 2.119 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -6.648 0.835 -3.426 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.300 0.564 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.960 1.929 -0.331 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -5.627 0.357 0.172 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.890 0.514 -0.186 1.00 0.00 H new ATOM 108 N CYS B 7 -6.496 -3.532 -3.612 1.00 0.00 N ATOM 109 CA CYS B 7 -6.357 -4.876 -4.158 1.00 0.00 C ATOM 110 C CYS B 7 -5.295 -4.947 -5.251 1.00 0.00 C ATOM 111 O CYS B 7 -5.450 -4.341 -6.309 1.00 0.00 O ATOM 112 CB CYS B 7 -7.698 -5.368 -4.701 1.00 0.00 C ATOM 113 SG CYS B 7 -8.813 -6.003 -3.412 1.00 0.00 S ATOM 0 H CYS B 7 -6.879 -2.844 -4.261 1.00 0.00 H new ATOM 0 HA CYS B 7 -6.033 -5.523 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.191 -4.550 -5.226 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.518 -6.154 -5.434 1.00 0.00 H new ATOM 118 N GLY B 8 -4.219 -5.687 -4.963 1.00 0.00 N ATOM 119 CA GLY B 8 -3.120 -5.887 -5.908 1.00 0.00 C ATOM 120 C GLY B 8 -2.661 -4.630 -6.611 1.00 0.00 C ATOM 121 O GLY B 8 -1.885 -3.856 -6.057 1.00 0.00 O ATOM 0 H GLY B 8 -4.087 -6.162 -4.070 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.273 -6.320 -5.375 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.430 -6.615 -6.658 1.00 0.00 H new ATOM 125 N LEU B 9 -3.151 -4.436 -7.832 1.00 0.00 N ATOM 126 CA LEU B 9 -2.793 -3.282 -8.650 1.00 0.00 C ATOM 127 C LEU B 9 -2.974 -1.975 -7.890 1.00 0.00 C ATOM 128 O LEU B 9 -2.133 -1.087 -7.974 1.00 0.00 O ATOM 129 CB LEU B 9 -3.633 -3.259 -9.928 1.00 0.00 C ATOM 130 CG LEU B 9 -3.411 -4.437 -10.879 1.00 0.00 C ATOM 131 CD1 LEU B 9 -4.401 -4.384 -12.032 1.00 0.00 C ATOM 132 CD2 LEU B 9 -1.982 -4.440 -11.404 1.00 0.00 C ATOM 0 H LEU B 9 -3.807 -5.074 -8.282 1.00 0.00 H new ATOM 0 HA LEU B 9 -1.738 -3.377 -8.909 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -4.687 -3.232 -9.650 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -3.421 -2.335 -10.466 1.00 0.00 H new ATOM 0 HG LEU B 9 -3.575 -5.361 -10.325 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.229 -5.229 -12.699 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -5.417 -4.431 -11.641 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -4.267 -3.454 -12.584 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -1.844 -5.285 -12.078 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -1.790 -3.511 -11.942 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.288 -4.526 -10.568 1.00 0.00 H new ATOM 144 N GLU B 10 -4.061 -1.870 -7.137 1.00 0.00 N ATOM 145 CA GLU B 10 -4.338 -0.663 -6.367 1.00 0.00 C ATOM 146 C GLU B 10 -3.361 -0.521 -5.208 1.00 0.00 C ATOM 147 O GLU B 10 -2.956 0.589 -4.855 1.00 0.00 O ATOM 148 CB GLU B 10 -5.783 -0.666 -5.868 1.00 0.00 C ATOM 149 CG GLU B 10 -6.753 -0.010 -6.841 1.00 0.00 C ATOM 150 CD GLU B 10 -6.199 0.063 -8.253 1.00 0.00 C ATOM 151 OE1 GLU B 10 -5.483 1.036 -8.568 1.00 0.00 O ATOM 152 OE2 GLU B 10 -6.453 -0.865 -9.045 1.00 0.00 O ATOM 0 H GLU B 10 -4.764 -2.603 -7.043 1.00 0.00 H new ATOM 0 HA GLU B 10 -4.205 0.198 -7.022 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -6.097 -1.694 -5.689 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -5.831 -0.147 -4.911 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.688 -0.570 -6.850 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -6.987 0.996 -6.493 1.00 0.00 H new ATOM 159 N TYR B 11 -2.972 -1.646 -4.623 1.00 0.00 N ATOM 160 CA TYR B 11 -2.013 -1.630 -3.529 1.00 0.00 C ATOM 161 C TYR B 11 -0.675 -1.168 -4.078 1.00 0.00 C ATOM 162 O TYR B 11 -0.038 -0.266 -3.535 1.00 0.00 O ATOM 163 CB TYR B 11 -1.883 -3.020 -2.893 1.00 0.00 C ATOM 164 CG TYR B 11 -0.704 -3.150 -1.952 1.00 0.00 C ATOM 165 CD1 TYR B 11 -0.755 -2.627 -0.667 1.00 0.00 C ATOM 166 CD2 TYR B 11 0.462 -3.790 -2.354 1.00 0.00 C ATOM 167 CE1 TYR B 11 0.323 -2.739 0.191 1.00 0.00 C ATOM 168 CE2 TYR B 11 1.543 -3.905 -1.503 1.00 0.00 C ATOM 169 CZ TYR B 11 1.468 -3.378 -0.232 1.00 0.00 C ATOM 170 OH TYR B 11 2.544 -3.485 0.617 1.00 0.00 O ATOM 0 H TYR B 11 -3.303 -2.574 -4.886 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.355 -0.948 -2.751 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -2.799 -3.248 -2.348 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -1.790 -3.764 -3.684 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -1.651 -2.125 -0.333 1.00 0.00 H new ATOM 0 HD2 TYR B 11 0.524 -4.205 -3.349 1.00 0.00 H new ATOM 0 HE1 TYR B 11 0.268 -2.328 1.188 1.00 0.00 H new ATOM 0 HE2 TYR B 11 2.442 -4.405 -1.832 1.00 0.00 H new ATOM 0 HH TYR B 11 2.330 -3.057 1.472 1.00 0.00 H new ATOM 180 N ILE B 12 -0.285 -1.782 -5.186 1.00 0.00 N ATOM 181 CA ILE B 12 0.956 -1.457 -5.864 1.00 0.00 C ATOM 182 C ILE B 12 0.934 0.003 -6.310 1.00 0.00 C ATOM 183 O ILE B 12 1.929 0.715 -6.185 1.00 0.00 O ATOM 184 CB ILE B 12 1.161 -2.382 -7.086 1.00 0.00 C ATOM 185 CG1 ILE B 12 1.259 -3.841 -6.635 1.00 0.00 C ATOM 186 CG2 ILE B 12 2.403 -1.986 -7.869 1.00 0.00 C ATOM 187 CD1 ILE B 12 1.085 -4.835 -7.764 1.00 0.00 C ATOM 0 H ILE B 12 -0.823 -2.521 -5.639 1.00 0.00 H new ATOM 0 HA ILE B 12 1.785 -1.608 -5.172 1.00 0.00 H new ATOM 0 HB ILE B 12 0.298 -2.273 -7.743 1.00 0.00 H new ATOM 0 HG12 ILE B 12 2.229 -4.003 -6.165 1.00 0.00 H new ATOM 0 HG13 ILE B 12 0.501 -4.030 -5.875 1.00 0.00 H new ATOM 0 HG21 ILE B 12 2.523 -2.653 -8.723 1.00 0.00 H new ATOM 0 HG22 ILE B 12 2.299 -0.960 -8.222 1.00 0.00 H new ATOM 0 HG23 ILE B 12 3.279 -2.061 -7.224 1.00 0.00 H new ATOM 0 HD11 ILE B 12 1.166 -5.849 -7.372 1.00 0.00 H new ATOM 0 HD12 ILE B 12 0.104 -4.700 -8.220 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.859 -4.673 -8.514 1.00 0.00 H new ATOM 199 N ARG B 13 -0.224 0.438 -6.803 1.00 0.00 N ATOM 200 CA ARG B 13 -0.424 1.809 -7.262 1.00 0.00 C ATOM 201 C ARG B 13 -0.110 2.801 -6.148 1.00 0.00 C ATOM 202 O ARG B 13 0.618 3.772 -6.350 1.00 0.00 O ATOM 203 CB ARG B 13 -1.874 2.004 -7.716 1.00 0.00 C ATOM 204 CG ARG B 13 -2.018 2.765 -9.023 1.00 0.00 C ATOM 205 CD ARG B 13 -2.106 1.820 -10.211 1.00 0.00 C ATOM 206 NE ARG B 13 -3.360 1.063 -10.227 1.00 0.00 N ATOM 207 CZ ARG B 13 -3.774 0.321 -11.251 1.00 0.00 C ATOM 208 NH1 ARG B 13 -3.038 0.235 -12.356 1.00 0.00 N ATOM 209 NH2 ARG B 13 -4.923 -0.337 -11.169 1.00 0.00 N ATOM 0 H ARG B 13 -1.051 -0.152 -6.895 1.00 0.00 H new ATOM 0 HA ARG B 13 0.251 1.989 -8.099 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.344 1.027 -7.823 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -2.419 2.536 -6.936 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -2.911 3.389 -8.986 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.167 3.434 -9.151 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -2.018 2.392 -11.135 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -1.266 1.126 -10.184 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.954 1.108 -9.399 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -2.153 0.739 -12.420 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -3.358 -0.335 -13.139 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.488 -0.274 -10.322 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -5.242 -0.906 -11.953 1.00 0.00 H new ATOM 223 N THR B 14 -0.659 2.542 -4.972 1.00 0.00 N ATOM 224 CA THR B 14 -0.443 3.409 -3.826 1.00 0.00 C ATOM 225 C THR B 14 1.006 3.324 -3.338 1.00 0.00 C ATOM 226 O THR B 14 1.598 4.332 -2.951 1.00 0.00 O ATOM 227 CB THR B 14 -1.408 3.056 -2.676 1.00 0.00 C ATOM 228 OG1 THR B 14 -2.716 2.786 -3.202 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.496 4.196 -1.672 1.00 0.00 C ATOM 0 H THR B 14 -1.258 1.737 -4.786 1.00 0.00 H new ATOM 0 HA THR B 14 -0.642 4.432 -4.146 1.00 0.00 H new ATOM 0 HB THR B 14 -1.023 2.171 -2.169 1.00 0.00 H new ATOM 0 HG1 THR B 14 -2.714 1.916 -3.652 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.183 3.923 -0.871 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.508 4.389 -1.253 1.00 0.00 H new ATOM 0 HG23 THR B 14 -1.860 5.094 -2.172 1.00 0.00 H new ATOM 237 N VAL B 15 1.577 2.122 -3.381 1.00 0.00 N ATOM 238 CA VAL B 15 2.956 1.912 -2.947 1.00 0.00 C ATOM 239 C VAL B 15 3.931 2.700 -3.817 1.00 0.00 C ATOM 240 O VAL B 15 4.716 3.498 -3.307 1.00 0.00 O ATOM 241 CB VAL B 15 3.342 0.413 -2.969 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.846 0.230 -2.804 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.602 -0.342 -1.880 1.00 0.00 C ATOM 0 H VAL B 15 1.106 1.280 -3.712 1.00 0.00 H new ATOM 0 HA VAL B 15 3.021 2.271 -1.920 1.00 0.00 H new ATOM 0 HB VAL B 15 3.053 0.008 -3.939 1.00 0.00 H new ATOM 0 HG11 VAL B 15 5.087 -0.833 -2.823 1.00 0.00 H new ATOM 0 HG12 VAL B 15 5.365 0.735 -3.618 1.00 0.00 H new ATOM 0 HG13 VAL B 15 5.162 0.657 -1.852 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.885 -1.394 -1.910 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.861 0.076 -0.907 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.528 -0.251 -2.040 1.00 0.00 H new ATOM 253 N ILE B 16 3.859 2.498 -5.131 1.00 0.00 N ATOM 254 CA ILE B 16 4.753 3.191 -6.054 1.00 0.00 C ATOM 255 C ILE B 16 4.556 4.701 -5.974 1.00 0.00 C ATOM 256 O ILE B 16 5.490 5.467 -6.209 1.00 0.00 O ATOM 257 CB ILE B 16 4.577 2.715 -7.516 1.00 0.00 C ATOM 258 CG1 ILE B 16 3.144 2.953 -8.004 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.951 1.243 -7.636 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.899 2.507 -9.431 1.00 0.00 C ATOM 0 H ILE B 16 3.196 1.865 -5.577 1.00 0.00 H new ATOM 0 HA ILE B 16 5.769 2.944 -5.745 1.00 0.00 H new ATOM 0 HB ILE B 16 5.244 3.298 -8.150 1.00 0.00 H new ATOM 0 HG12 ILE B 16 2.454 2.425 -7.345 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.914 4.015 -7.921 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.824 0.918 -8.669 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.991 1.106 -7.338 1.00 0.00 H new ATOM 0 HG23 ILE B 16 4.307 0.650 -6.987 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.863 2.709 -9.702 1.00 0.00 H new ATOM 0 HD12 ILE B 16 3.563 3.053 -10.102 1.00 0.00 H new ATOM 0 HD13 ILE B 16 3.095 1.438 -9.517 1.00 0.00 H new ATOM 272 N TYR B 17 3.344 5.123 -5.628 1.00 0.00 N ATOM 273 CA TYR B 17 3.041 6.538 -5.496 1.00 0.00 C ATOM 274 C TYR B 17 3.772 7.118 -4.289 1.00 0.00 C ATOM 275 O TYR B 17 4.489 8.110 -4.406 1.00 0.00 O ATOM 276 CB TYR B 17 1.531 6.757 -5.357 1.00 0.00 C ATOM 277 CG TYR B 17 1.137 8.215 -5.277 1.00 0.00 C ATOM 278 CD1 TYR B 17 1.150 9.018 -6.410 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.759 8.788 -4.070 1.00 0.00 C ATOM 280 CE1 TYR B 17 0.799 10.352 -6.343 1.00 0.00 C ATOM 281 CE2 TYR B 17 0.404 10.121 -3.995 1.00 0.00 C ATOM 282 CZ TYR B 17 0.426 10.898 -5.133 1.00 0.00 C ATOM 283 OH TYR B 17 0.080 12.227 -5.061 1.00 0.00 O ATOM 0 H TYR B 17 2.558 4.503 -5.435 1.00 0.00 H new ATOM 0 HA TYR B 17 3.380 7.051 -6.396 1.00 0.00 H new ATOM 0 HB2 TYR B 17 1.026 6.299 -6.207 1.00 0.00 H new ATOM 0 HB3 TYR B 17 1.178 6.244 -4.462 1.00 0.00 H new ATOM 0 HD1 TYR B 17 1.439 8.592 -7.359 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.742 8.182 -3.176 1.00 0.00 H new ATOM 0 HE1 TYR B 17 0.817 10.964 -7.233 1.00 0.00 H new ATOM 0 HE2 TYR B 17 0.111 10.552 -3.049 1.00 0.00 H new ATOM 0 HH TYR B 17 -0.158 12.453 -4.138 1.00 0.00 H new ATOM 293 N ILE B 18 3.602 6.477 -3.136 1.00 0.00 N ATOM 294 CA ILE B 18 4.249 6.924 -1.906 1.00 0.00 C ATOM 295 C ILE B 18 5.766 6.887 -2.061 1.00 0.00 C ATOM 296 O ILE B 18 6.463 7.843 -1.717 1.00 0.00 O ATOM 297 CB ILE B 18 3.835 6.053 -0.696 1.00 0.00 C ATOM 298 CG1 ILE B 18 2.343 6.227 -0.399 1.00 0.00 C ATOM 299 CG2 ILE B 18 4.668 6.402 0.532 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.842 5.358 0.737 1.00 0.00 C ATOM 0 H ILE B 18 3.021 5.646 -3.028 1.00 0.00 H new ATOM 0 HA ILE B 18 3.924 7.948 -1.720 1.00 0.00 H new ATOM 0 HB ILE B 18 4.020 5.009 -0.947 1.00 0.00 H new ATOM 0 HG12 ILE B 18 2.149 7.272 -0.158 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.773 5.997 -1.299 1.00 0.00 H new ATOM 0 HG21 ILE B 18 4.360 5.777 1.370 1.00 0.00 H new ATOM 0 HG22 ILE B 18 5.722 6.227 0.318 1.00 0.00 H new ATOM 0 HG23 ILE B 18 4.518 7.451 0.787 1.00 0.00 H new ATOM 0 HD11 ILE B 18 0.777 5.536 0.889 1.00 0.00 H new ATOM 0 HD12 ILE B 18 2.003 4.309 0.491 1.00 0.00 H new ATOM 0 HD13 ILE B 18 2.385 5.604 1.650 1.00 0.00 H new ATOM 312 N CYS B 19 6.263 5.795 -2.631 1.00 0.00 N ATOM 313 CA CYS B 19 7.696 5.614 -2.839 1.00 0.00 C ATOM 314 C CYS B 19 8.257 6.632 -3.838 1.00 0.00 C ATOM 315 O CYS B 19 9.471 6.698 -4.052 1.00 0.00 O ATOM 316 CB CYS B 19 7.985 4.192 -3.330 1.00 0.00 C ATOM 317 SG CYS B 19 7.515 2.867 -2.164 1.00 0.00 S ATOM 0 H CYS B 19 5.691 5.017 -2.959 1.00 0.00 H new ATOM 0 HA CYS B 19 8.189 5.776 -1.881 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.457 4.033 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.050 4.107 -3.545 1.00 0.00 H new ATOM 322 N ALA B 20 7.380 7.413 -4.456 1.00 0.00 N ATOM 323 CA ALA B 20 7.802 8.422 -5.413 1.00 0.00 C ATOM 324 C ALA B 20 7.604 9.824 -4.849 1.00 0.00 C ATOM 325 O ALA B 20 8.546 10.608 -4.784 1.00 0.00 O ATOM 326 CB ALA B 20 7.051 8.269 -6.726 1.00 0.00 C ATOM 0 H ALA B 20 6.372 7.365 -4.310 1.00 0.00 H new ATOM 0 HA ALA B 20 8.865 8.277 -5.605 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.383 9.035 -7.427 1.00 0.00 H new ATOM 0 HB2 ALA B 20 7.249 7.283 -7.146 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.981 8.380 -6.548 1.00 0.00 H new ATOM 332 N SER B 21 6.384 10.127 -4.419 1.00 0.00 N ATOM 333 CA SER B 21 6.060 11.443 -3.874 1.00 0.00 C ATOM 334 C SER B 21 6.962 11.813 -2.696 1.00 0.00 C ATOM 335 O SER B 21 7.349 12.970 -2.546 1.00 0.00 O ATOM 336 CB SER B 21 4.595 11.482 -3.445 1.00 0.00 C ATOM 337 OG SER B 21 3.747 11.072 -4.505 1.00 0.00 O ATOM 0 H SER B 21 5.599 9.476 -4.437 1.00 0.00 H new ATOM 0 HA SER B 21 6.231 12.178 -4.661 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.447 10.832 -2.583 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.330 12.492 -3.132 1.00 0.00 H new ATOM 0 HG SER B 21 3.742 10.094 -4.560 1.00 0.00 H new ATOM 343 N SER B 22 7.314 10.830 -1.876 1.00 0.00 N ATOM 344 CA SER B 22 8.170 11.077 -0.722 1.00 0.00 C ATOM 345 C SER B 22 9.640 11.213 -1.129 1.00 0.00 C ATOM 346 O SER B 22 10.507 11.421 -0.284 1.00 0.00 O ATOM 347 CB SER B 22 8.000 9.954 0.300 1.00 0.00 C ATOM 348 OG SER B 22 6.637 9.808 0.664 1.00 0.00 O ATOM 0 H SER B 22 7.022 9.859 -1.988 1.00 0.00 H new ATOM 0 HA SER B 22 7.867 12.022 -0.272 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.373 9.018 -0.116 1.00 0.00 H new ATOM 0 HB3 SER B 22 8.597 10.169 1.186 1.00 0.00 H new ATOM 0 HG SER B 22 6.200 9.179 0.052 1.00 0.00 H new ATOM 354 N ARG B 23 9.915 11.097 -2.423 1.00 0.00 N ATOM 355 CA ARG B 23 11.278 11.221 -2.921 1.00 0.00 C ATOM 356 C ARG B 23 11.422 12.481 -3.771 1.00 0.00 C ATOM 357 O ARG B 23 12.532 12.955 -4.013 1.00 0.00 O ATOM 358 CB ARG B 23 11.682 9.975 -3.726 1.00 0.00 C ATOM 359 CG ARG B 23 11.526 10.122 -5.233 1.00 0.00 C ATOM 360 CD ARG B 23 12.180 8.971 -5.978 1.00 0.00 C ATOM 361 NE ARG B 23 11.634 7.674 -5.579 1.00 0.00 N ATOM 362 CZ ARG B 23 12.154 6.501 -5.938 1.00 0.00 C ATOM 363 NH1 ARG B 23 13.236 6.455 -6.710 1.00 0.00 N ATOM 364 NH2 ARG B 23 11.587 5.375 -5.520 1.00 0.00 N ATOM 0 H ARG B 23 9.215 10.918 -3.143 1.00 0.00 H new ATOM 0 HA ARG B 23 11.949 11.302 -2.066 1.00 0.00 H new ATOM 0 HB2 ARG B 23 12.721 9.734 -3.502 1.00 0.00 H new ATOM 0 HB3 ARG B 23 11.080 9.130 -3.391 1.00 0.00 H new ATOM 0 HG2 ARG B 23 10.467 10.166 -5.487 1.00 0.00 H new ATOM 0 HG3 ARG B 23 11.970 11.064 -5.555 1.00 0.00 H new ATOM 0 HD2 ARG B 23 12.040 9.108 -7.050 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.254 8.984 -5.793 1.00 0.00 H new ATOM 0 HE ARG B 23 10.802 7.667 -4.988 1.00 0.00 H new ATOM 0 HH11 ARG B 23 13.671 7.320 -7.030 1.00 0.00 H new ATOM 0 HH12 ARG B 23 13.630 5.555 -6.982 1.00 0.00 H new ATOM 0 HH21 ARG B 23 10.758 5.411 -4.927 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.981 4.474 -5.792 1.00 0.00 H new ATOM 378 N TRP B 24 10.295 13.023 -4.221 1.00 0.00 N ATOM 379 CA TRP B 24 10.309 14.227 -5.041 1.00 0.00 C ATOM 380 C TRP B 24 10.263 15.471 -4.160 1.00 0.00 C ATOM 381 O TRP B 24 9.245 16.156 -4.084 1.00 0.00 O ATOM 382 CB TRP B 24 9.132 14.235 -6.024 1.00 0.00 C ATOM 383 CG TRP B 24 9.121 13.078 -6.983 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.062 12.263 -7.261 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.209 12.608 -7.793 1.00 0.00 C ATOM 386 NE1 TRP B 24 8.423 11.315 -8.187 1.00 0.00 N ATOM 387 CE2 TRP B 24 9.734 11.506 -8.531 1.00 0.00 C ATOM 388 CE3 TRP B 24 11.538 13.008 -7.968 1.00 0.00 C ATOM 389 CZ2 TRP B 24 10.538 10.804 -9.425 1.00 0.00 C ATOM 390 CZ3 TRP B 24 12.334 12.310 -8.856 1.00 0.00 C ATOM 391 CH2 TRP B 24 11.832 11.219 -9.575 1.00 0.00 C ATOM 0 H TRP B 24 9.365 12.649 -4.032 1.00 0.00 H new ATOM 0 HA TRP B 24 11.236 14.233 -5.615 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.201 14.232 -5.458 1.00 0.00 H new ATOM 0 HB3 TRP B 24 9.155 15.164 -6.594 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.081 12.351 -6.817 1.00 0.00 H new ATOM 0 HE1 TRP B 24 7.813 10.587 -8.558 1.00 0.00 H new ATOM 0 HE3 TRP B 24 11.935 13.848 -7.418 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 10.153 9.961 -9.980 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 13.361 12.611 -8.998 1.00 0.00 H new ATOM 0 HH2 TRP B 24 12.480 10.695 -10.262 1.00 0.00 H new ATOM 420 N ASP A 2 -0.575 -12.334 2.826 1.00 0.00 N ATOM 421 CA ASP A 2 0.266 -11.442 2.037 1.00 0.00 C ATOM 422 C ASP A 2 -0.228 -10.003 2.168 1.00 0.00 C ATOM 423 O ASP A 2 -1.409 -9.776 2.424 1.00 0.00 O ATOM 424 CB ASP A 2 0.298 -11.900 0.571 1.00 0.00 C ATOM 425 CG ASP A 2 0.467 -10.760 -0.416 1.00 0.00 C ATOM 426 OD1 ASP A 2 1.562 -10.168 -0.480 1.00 0.00 O ATOM 427 OD2 ASP A 2 -0.506 -10.447 -1.124 1.00 0.00 O ATOM 0 HA ASP A 2 1.287 -11.480 2.417 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.115 -12.609 0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.626 -12.432 0.345 1.00 0.00 H new ATOM 432 N LEU A 3 0.679 -9.043 2.003 1.00 0.00 N ATOM 433 CA LEU A 3 0.347 -7.625 2.123 1.00 0.00 C ATOM 434 C LEU A 3 -0.799 -7.233 1.196 1.00 0.00 C ATOM 435 O LEU A 3 -1.754 -6.591 1.622 1.00 0.00 O ATOM 436 CB LEU A 3 1.577 -6.764 1.826 1.00 0.00 C ATOM 437 CG LEU A 3 2.372 -6.321 3.057 1.00 0.00 C ATOM 438 CD1 LEU A 3 3.755 -5.837 2.652 1.00 0.00 C ATOM 439 CD2 LEU A 3 1.628 -5.226 3.807 1.00 0.00 C ATOM 0 H LEU A 3 1.659 -9.224 1.784 1.00 0.00 H new ATOM 0 HA LEU A 3 0.023 -7.450 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.241 -7.322 1.165 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.257 -5.876 1.281 1.00 0.00 H new ATOM 0 HG LEU A 3 2.485 -7.179 3.719 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.306 -5.526 3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.292 -6.645 2.156 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.660 -4.992 1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.208 -4.924 4.679 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.485 -4.368 3.150 1.00 0.00 H new ATOM 0 HD23 LEU A 3 0.657 -5.601 4.130 1.00 0.00 H new ATOM 451 N GLN A 4 -0.712 -7.639 -0.062 1.00 0.00 N ATOM 452 CA GLN A 4 -1.748 -7.319 -1.038 1.00 0.00 C ATOM 453 C GLN A 4 -3.007 -8.121 -0.734 1.00 0.00 C ATOM 454 O GLN A 4 -4.125 -7.610 -0.809 1.00 0.00 O ATOM 455 CB GLN A 4 -1.263 -7.634 -2.454 1.00 0.00 C ATOM 456 CG GLN A 4 0.196 -7.286 -2.689 1.00 0.00 C ATOM 457 CD GLN A 4 0.821 -8.123 -3.784 1.00 0.00 C ATOM 458 OE1 GLN A 4 0.834 -7.732 -4.950 1.00 0.00 O ATOM 459 NE2 GLN A 4 1.332 -9.288 -3.415 1.00 0.00 N ATOM 0 H GLN A 4 0.063 -8.190 -0.432 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.973 -6.254 -0.974 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -1.411 -8.696 -2.652 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.878 -7.088 -3.169 1.00 0.00 H new ATOM 0 HG2 GLN A 4 0.277 -6.231 -2.951 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.754 -7.428 -1.764 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.299 -9.572 -2.436 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.758 -9.901 -4.110 1.00 0.00 H new ATOM 468 N THR A 5 -2.796 -9.379 -0.386 1.00 0.00 N ATOM 469 CA THR A 5 -3.869 -10.299 -0.053 1.00 0.00 C ATOM 470 C THR A 5 -4.703 -9.791 1.128 1.00 0.00 C ATOM 471 O THR A 5 -5.927 -9.682 1.033 1.00 0.00 O ATOM 472 CB THR A 5 -3.287 -11.692 0.272 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.569 -12.187 -0.867 1.00 0.00 O ATOM 474 CG2 THR A 5 -4.384 -12.676 0.650 1.00 0.00 C ATOM 0 H THR A 5 -1.866 -9.794 -0.326 1.00 0.00 H new ATOM 0 HA THR A 5 -4.527 -10.372 -0.919 1.00 0.00 H new ATOM 0 HB THR A 5 -2.614 -11.591 1.124 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.795 -11.612 -1.041 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.941 -13.647 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.915 -12.309 1.528 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.083 -12.778 -0.180 1.00 0.00 H new ATOM 482 N LEU A 6 -4.037 -9.450 2.226 1.00 0.00 N ATOM 483 CA LEU A 6 -4.729 -8.963 3.412 1.00 0.00 C ATOM 484 C LEU A 6 -5.133 -7.504 3.256 1.00 0.00 C ATOM 485 O LEU A 6 -5.857 -6.968 4.087 1.00 0.00 O ATOM 486 CB LEU A 6 -3.865 -9.122 4.665 1.00 0.00 C ATOM 487 CG LEU A 6 -4.145 -10.368 5.510 1.00 0.00 C ATOM 488 CD1 LEU A 6 -3.266 -10.370 6.750 1.00 0.00 C ATOM 489 CD2 LEU A 6 -5.613 -10.436 5.908 1.00 0.00 C ATOM 0 H LEU A 6 -3.023 -9.502 2.319 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.629 -9.568 3.526 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.818 -9.138 4.362 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.002 -8.241 5.293 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.913 -11.247 4.909 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.475 -11.261 7.342 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.217 -10.369 6.453 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.475 -9.481 7.345 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.786 -11.330 6.507 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.873 -9.552 6.490 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.232 -10.475 5.011 1.00 0.00 H new ATOM 501 N CYS A 7 -4.669 -6.861 2.196 1.00 0.00 N ATOM 502 CA CYS A 7 -5.011 -5.466 1.956 1.00 0.00 C ATOM 503 C CYS A 7 -6.480 -5.348 1.577 1.00 0.00 C ATOM 504 O CYS A 7 -7.116 -4.328 1.825 1.00 0.00 O ATOM 505 CB CYS A 7 -4.131 -4.865 0.862 1.00 0.00 C ATOM 506 SG CYS A 7 -3.600 -3.156 1.200 1.00 0.00 S ATOM 0 H CYS A 7 -4.059 -7.278 1.493 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.834 -4.907 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.248 -5.491 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.676 -4.886 -0.082 1.00 0.00 H new ATOM 511 N CYS A 8 -7.019 -6.408 0.988 1.00 0.00 N ATOM 512 CA CYS A 8 -8.421 -6.431 0.591 1.00 0.00 C ATOM 513 C CYS A 8 -9.280 -6.984 1.725 1.00 0.00 C ATOM 514 O CYS A 8 -10.501 -7.063 1.617 1.00 0.00 O ATOM 515 CB CYS A 8 -8.607 -7.283 -0.667 1.00 0.00 C ATOM 516 SG CYS A 8 -7.534 -6.809 -2.058 1.00 0.00 S ATOM 0 H CYS A 8 -6.506 -7.263 0.775 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.735 -5.410 0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.417 -8.327 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -9.647 -7.216 -0.986 1.00 0.00 H new ATOM 521 N THR A 9 -8.625 -7.368 2.812 1.00 0.00 N ATOM 522 CA THR A 9 -9.311 -7.918 3.969 1.00 0.00 C ATOM 523 C THR A 9 -9.179 -6.983 5.167 1.00 0.00 C ATOM 524 O THR A 9 -10.133 -6.310 5.553 1.00 0.00 O ATOM 525 CB THR A 9 -8.731 -9.295 4.335 1.00 0.00 C ATOM 526 OG1 THR A 9 -7.706 -9.651 3.398 1.00 0.00 O ATOM 527 CG2 THR A 9 -9.807 -10.366 4.338 1.00 0.00 C ATOM 0 H THR A 9 -7.612 -7.307 2.915 1.00 0.00 H new ATOM 0 HA THR A 9 -10.365 -8.026 3.713 1.00 0.00 H new ATOM 0 HB THR A 9 -8.312 -9.229 5.339 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.671 -10.626 3.306 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.364 -11.327 4.600 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.574 -10.109 5.068 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.257 -10.433 3.347 1.00 0.00 H new ATOM 535 N ASP A 10 -7.979 -6.936 5.728 1.00 0.00 N ATOM 536 CA ASP A 10 -7.692 -6.090 6.879 1.00 0.00 C ATOM 537 C ASP A 10 -7.401 -4.668 6.417 1.00 0.00 C ATOM 538 O ASP A 10 -8.057 -3.714 6.837 1.00 0.00 O ATOM 539 CB ASP A 10 -6.494 -6.645 7.655 1.00 0.00 C ATOM 540 CG ASP A 10 -6.128 -5.794 8.859 1.00 0.00 C ATOM 541 OD1 ASP A 10 -7.032 -5.438 9.641 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.930 -5.478 9.018 1.00 0.00 O ATOM 0 H ASP A 10 -7.181 -7.480 5.401 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.562 -6.079 7.536 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.720 -7.658 7.987 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.634 -6.712 6.988 1.00 0.00 H new ATOM 547 N GLY A 11 -6.434 -4.541 5.520 1.00 0.00 N ATOM 548 CA GLY A 11 -6.060 -3.243 5.002 1.00 0.00 C ATOM 549 C GLY A 11 -4.582 -2.972 5.176 1.00 0.00 C ATOM 550 O GLY A 11 -3.880 -3.745 5.828 1.00 0.00 O ATOM 0 H GLY A 11 -5.898 -5.321 5.140 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.318 -3.186 3.944 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.634 -2.469 5.512 1.00 0.00 H new ATOM 554 N CYS A 12 -4.108 -1.881 4.602 1.00 0.00 N ATOM 555 CA CYS A 12 -2.703 -1.515 4.702 1.00 0.00 C ATOM 556 C CYS A 12 -2.563 -0.066 5.159 1.00 0.00 C ATOM 557 O CYS A 12 -3.315 0.808 4.723 1.00 0.00 O ATOM 558 CB CYS A 12 -2.014 -1.713 3.354 1.00 0.00 C ATOM 559 SG CYS A 12 -2.203 -3.384 2.656 1.00 0.00 S ATOM 0 H CYS A 12 -4.676 -1.230 4.060 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.225 -2.159 5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.413 -0.988 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.952 -1.497 3.467 1.00 0.00 H new ATOM 564 N SER A 13 -1.621 0.184 6.053 1.00 0.00 N ATOM 565 CA SER A 13 -1.391 1.524 6.573 1.00 0.00 C ATOM 566 C SER A 13 -0.208 2.189 5.872 1.00 0.00 C ATOM 567 O SER A 13 0.537 1.537 5.141 1.00 0.00 O ATOM 568 CB SER A 13 -1.137 1.459 8.080 1.00 0.00 C ATOM 569 OG SER A 13 -1.569 0.220 8.612 1.00 0.00 O ATOM 0 H SER A 13 -0.999 -0.528 6.437 1.00 0.00 H new ATOM 0 HA SER A 13 -2.281 2.124 6.381 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.074 1.594 8.280 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.661 2.275 8.577 1.00 0.00 H new ATOM 0 HG SER A 13 -1.014 -0.503 8.250 1.00 0.00 H new ATOM 575 N MET A 14 -0.044 3.489 6.107 1.00 0.00 N ATOM 576 CA MET A 14 1.044 4.264 5.511 1.00 0.00 C ATOM 577 C MET A 14 2.390 3.620 5.793 1.00 0.00 C ATOM 578 O MET A 14 3.194 3.402 4.889 1.00 0.00 O ATOM 579 CB MET A 14 1.034 5.686 6.073 1.00 0.00 C ATOM 580 CG MET A 14 2.133 6.580 5.520 1.00 0.00 C ATOM 581 SD MET A 14 1.819 7.099 3.824 1.00 0.00 S ATOM 582 CE MET A 14 3.262 8.112 3.511 1.00 0.00 C ATOM 0 H MET A 14 -0.658 4.034 6.713 1.00 0.00 H new ATOM 0 HA MET A 14 0.891 4.291 4.432 1.00 0.00 H new ATOM 0 HB2 MET A 14 0.067 6.143 5.860 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.131 5.637 7.158 1.00 0.00 H new ATOM 0 HG2 MET A 14 2.231 7.462 6.153 1.00 0.00 H new ATOM 0 HG3 MET A 14 3.084 6.049 5.563 1.00 0.00 H new ATOM 0 HE1 MET A 14 3.215 8.508 2.497 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.288 8.937 4.222 1.00 0.00 H new ATOM 0 HE3 MET A 14 4.162 7.508 3.623 1.00 0.00 H new ATOM 592 N THR A 15 2.600 3.313 7.056 1.00 0.00 N ATOM 593 CA THR A 15 3.831 2.693 7.528 1.00 0.00 C ATOM 594 C THR A 15 4.140 1.404 6.772 1.00 0.00 C ATOM 595 O THR A 15 5.258 1.201 6.295 1.00 0.00 O ATOM 596 CB THR A 15 3.715 2.375 9.026 1.00 0.00 C ATOM 597 OG1 THR A 15 2.338 2.121 9.351 1.00 0.00 O ATOM 598 CG2 THR A 15 4.238 3.528 9.870 1.00 0.00 C ATOM 0 H THR A 15 1.918 3.486 7.794 1.00 0.00 H new ATOM 0 HA THR A 15 4.642 3.400 7.352 1.00 0.00 H new ATOM 0 HB THR A 15 4.318 1.493 9.244 1.00 0.00 H new ATOM 0 HG1 THR A 15 2.082 1.235 9.019 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.144 3.277 10.927 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.286 3.708 9.631 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.658 4.426 9.658 1.00 0.00 H new ATOM 606 N ASP A 16 3.130 0.554 6.663 1.00 0.00 N ATOM 607 CA ASP A 16 3.249 -0.732 5.986 1.00 0.00 C ATOM 608 C ASP A 16 3.696 -0.536 4.543 1.00 0.00 C ATOM 609 O ASP A 16 4.555 -1.260 4.045 1.00 0.00 O ATOM 610 CB ASP A 16 1.913 -1.501 6.010 1.00 0.00 C ATOM 611 CG ASP A 16 1.076 -1.280 7.268 1.00 0.00 C ATOM 612 OD1 ASP A 16 1.589 -0.729 8.266 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.122 -1.636 7.250 1.00 0.00 O ATOM 0 H ASP A 16 2.201 0.736 7.042 1.00 0.00 H new ATOM 0 HA ASP A 16 3.997 -1.317 6.520 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.324 -1.207 5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.120 -2.566 5.909 1.00 0.00 H new ATOM 618 N LEU A 17 3.120 0.459 3.881 1.00 0.00 N ATOM 619 CA LEU A 17 3.463 0.754 2.494 1.00 0.00 C ATOM 620 C LEU A 17 4.859 1.366 2.401 1.00 0.00 C ATOM 621 O LEU A 17 5.619 1.063 1.483 1.00 0.00 O ATOM 622 CB LEU A 17 2.435 1.705 1.872 1.00 0.00 C ATOM 623 CG LEU A 17 1.214 1.032 1.236 1.00 0.00 C ATOM 624 CD1 LEU A 17 0.342 0.378 2.290 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.405 2.039 0.440 1.00 0.00 C ATOM 0 H LEU A 17 2.413 1.076 4.281 1.00 0.00 H new ATOM 0 HA LEU A 17 3.454 -0.184 1.940 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.088 2.392 2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.935 2.305 1.111 1.00 0.00 H new ATOM 0 HG LEU A 17 1.574 0.256 0.560 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.517 -0.092 1.811 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.919 -0.378 2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.004 1.133 2.996 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.458 1.543 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.065 2.836 1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.026 2.462 -0.349 1.00 0.00 H new ATOM 637 N SER A 18 5.196 2.212 3.371 1.00 0.00 N ATOM 638 CA SER A 18 6.501 2.867 3.405 1.00 0.00 C ATOM 639 C SER A 18 7.618 1.846 3.617 1.00 0.00 C ATOM 640 O SER A 18 8.779 2.117 3.318 1.00 0.00 O ATOM 641 CB SER A 18 6.537 3.923 4.511 1.00 0.00 C ATOM 642 OG SER A 18 5.478 4.855 4.361 1.00 0.00 O ATOM 0 H SER A 18 4.581 2.461 4.146 1.00 0.00 H new ATOM 0 HA SER A 18 6.660 3.356 2.444 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.463 3.438 5.484 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.493 4.447 4.487 1.00 0.00 H new ATOM 0 HG SER A 18 4.629 4.426 4.595 1.00 0.00 H new ATOM 648 N ALA A 19 7.259 0.670 4.127 1.00 0.00 N ATOM 649 CA ALA A 19 8.231 -0.392 4.356 1.00 0.00 C ATOM 650 C ALA A 19 8.772 -0.912 3.028 1.00 0.00 C ATOM 651 O ALA A 19 9.857 -1.487 2.966 1.00 0.00 O ATOM 652 CB ALA A 19 7.607 -1.522 5.161 1.00 0.00 C ATOM 0 H ALA A 19 6.303 0.430 4.389 1.00 0.00 H new ATOM 0 HA ALA A 19 9.063 0.017 4.930 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.347 -2.306 5.322 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.268 -1.139 6.124 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.758 -1.932 4.615 1.00 0.00 H new ATOM 658 N LEU A 20 8.002 -0.701 1.966 1.00 0.00 N ATOM 659 CA LEU A 20 8.398 -1.126 0.631 1.00 0.00 C ATOM 660 C LEU A 20 9.069 0.030 -0.098 1.00 0.00 C ATOM 661 O LEU A 20 9.566 -0.120 -1.214 1.00 0.00 O ATOM 662 CB LEU A 20 7.183 -1.611 -0.170 1.00 0.00 C ATOM 663 CG LEU A 20 6.641 -2.989 0.220 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.786 -2.902 1.473 1.00 0.00 C ATOM 665 CD2 LEU A 20 5.843 -3.588 -0.929 1.00 0.00 C ATOM 0 H LEU A 20 7.095 -0.235 2.006 1.00 0.00 H new ATOM 0 HA LEU A 20 9.100 -1.954 0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.382 -0.880 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.451 -1.631 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 20 7.488 -3.640 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.413 -3.894 1.729 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.386 -2.516 2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.944 -2.233 1.293 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.464 -4.567 -0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.006 -2.933 -1.171 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.486 -3.693 -1.803 1.00 0.00 H new ATOM 677 N CYS A 21 9.089 1.181 0.555 1.00 0.00 N ATOM 678 CA CYS A 21 9.684 2.381 -0.009 1.00 0.00 C ATOM 679 C CYS A 21 11.147 2.502 0.404 1.00 0.00 C ATOM 680 O CYS A 21 11.553 3.487 1.019 1.00 0.00 O ATOM 681 CB CYS A 21 8.895 3.613 0.442 1.00 0.00 C ATOM 682 SG CYS A 21 7.278 3.804 -0.376 1.00 0.00 S ATOM 0 H CYS A 21 8.695 1.309 1.487 1.00 0.00 H new ATOM 0 HA CYS A 21 9.645 2.314 -1.096 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.740 3.557 1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 21 9.494 4.504 0.252 1.00 0.00 H new