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= 0.264 X(o=0.26,f=0) USER MOD Single : A 5 THR OG1 : rot 57:sc= 0.309 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 74:sc= 0.792 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.108 USER MOD Single : A 18 SER OG : rot 75:sc= 1.26 USER MOD Single : B 11 TYR OH : rot 30:sc= -0.129 USER MOD Single : B 14 THR OG1 : rot 72:sc= 1.24 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 21 SER OG : rot 74:sc= 1.2 USER MOD Single : B 22 SER OG : rot 80:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL B 4 -6.309 0.878 5.371 1.00 0.00 N ATOM 50 CA VAL B 4 -7.074 1.035 4.143 1.00 0.00 C ATOM 51 C VAL B 4 -7.068 -0.275 3.369 1.00 0.00 C ATOM 52 O VAL B 4 -6.070 -0.992 3.363 1.00 0.00 O ATOM 53 CB VAL B 4 -6.523 2.159 3.242 1.00 0.00 C ATOM 54 CG1 VAL B 4 -7.660 2.880 2.533 1.00 0.00 C ATOM 55 CG2 VAL B 4 -5.674 3.142 4.038 1.00 0.00 C ATOM 0 HA VAL B 4 -8.089 1.310 4.428 1.00 0.00 H new ATOM 0 HB VAL B 4 -5.881 1.701 2.490 1.00 0.00 H new ATOM 0 HG11 VAL B 4 -7.253 3.670 1.902 1.00 0.00 H new ATOM 0 HG12 VAL B 4 -8.212 2.171 1.916 1.00 0.00 H new ATOM 0 HG13 VAL B 4 -8.331 3.317 3.273 1.00 0.00 H new ATOM 0 HG21 VAL B 4 -5.301 3.922 3.374 1.00 0.00 H new ATOM 0 HG22 VAL B 4 -6.280 3.594 4.823 1.00 0.00 H new ATOM 0 HG23 VAL B 4 -4.832 2.615 4.487 1.00 0.00 H new ATOM 65 N ARG B 5 -8.171 -0.581 2.712 1.00 0.00 N ATOM 66 CA ARG B 5 -8.283 -1.825 1.963 1.00 0.00 C ATOM 67 C ARG B 5 -8.072 -1.594 0.472 1.00 0.00 C ATOM 68 O ARG B 5 -8.972 -1.137 -0.231 1.00 0.00 O ATOM 69 CB ARG B 5 -9.642 -2.491 2.210 1.00 0.00 C ATOM 70 CG ARG B 5 -9.748 -3.186 3.561 1.00 0.00 C ATOM 71 CD ARG B 5 -10.221 -2.233 4.648 1.00 0.00 C ATOM 72 NE ARG B 5 -9.809 -2.668 5.981 1.00 0.00 N ATOM 73 CZ ARG B 5 -10.104 -2.016 7.106 1.00 0.00 C ATOM 74 NH1 ARG B 5 -10.858 -0.924 7.069 1.00 0.00 N ATOM 75 NH2 ARG B 5 -9.645 -2.459 8.269 1.00 0.00 N ATOM 0 H ARG B 5 -9.001 0.011 2.680 1.00 0.00 H new ATOM 0 HA ARG B 5 -7.498 -2.493 2.318 1.00 0.00 H new ATOM 0 HB2 ARG B 5 -10.425 -1.736 2.138 1.00 0.00 H new ATOM 0 HB3 ARG B 5 -9.828 -3.220 1.421 1.00 0.00 H new ATOM 0 HG2 ARG B 5 -10.440 -4.025 3.486 1.00 0.00 H new ATOM 0 HG3 ARG B 5 -8.777 -3.598 3.836 1.00 0.00 H new ATOM 0 HD2 ARG B 5 -9.823 -1.237 4.454 1.00 0.00 H new ATOM 0 HD3 ARG B 5 -11.308 -2.155 4.613 1.00 0.00 H new ATOM 0 HE ARG B 5 -9.261 -3.525 6.055 1.00 0.00 H new ATOM 0 HH11 ARG B 5 -11.214 -0.580 6.177 1.00 0.00 H new ATOM 0 HH12 ARG B 5 -11.081 -0.429 7.932 1.00 0.00 H new ATOM 0 HH21 ARG B 5 -9.066 -3.298 8.303 1.00 0.00 H new ATOM 0 HH22 ARG B 5 -9.871 -1.960 9.130 1.00 0.00 H new ATOM 89 N LEU B 6 -6.870 -1.898 0.007 1.00 0.00 N ATOM 90 CA LEU B 6 -6.521 -1.747 -1.398 1.00 0.00 C ATOM 91 C LEU B 6 -6.210 -3.118 -1.988 1.00 0.00 C ATOM 92 O LEU B 6 -5.261 -3.779 -1.574 1.00 0.00 O ATOM 93 CB LEU B 6 -5.310 -0.821 -1.566 1.00 0.00 C ATOM 94 CG LEU B 6 -5.536 0.670 -1.276 1.00 0.00 C ATOM 95 CD1 LEU B 6 -6.922 1.118 -1.716 1.00 0.00 C ATOM 96 CD2 LEU B 6 -5.313 0.968 0.197 1.00 0.00 C ATOM 0 H LEU B 6 -6.112 -2.255 0.589 1.00 0.00 H new ATOM 0 HA LEU B 6 -7.365 -1.300 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -4.515 -1.178 -0.911 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -4.947 -0.917 -2.589 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.808 1.237 -1.856 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -7.049 2.178 -1.496 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -7.034 0.954 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.677 0.544 -1.180 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -5.478 2.029 0.383 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.010 0.382 0.796 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.291 0.706 0.470 1.00 0.00 H new ATOM 108 N CYS B 7 -7.002 -3.545 -2.955 1.00 0.00 N ATOM 109 CA CYS B 7 -6.815 -4.857 -3.559 1.00 0.00 C ATOM 110 C CYS B 7 -5.828 -4.836 -4.725 1.00 0.00 C ATOM 111 O CYS B 7 -6.101 -4.248 -5.771 1.00 0.00 O ATOM 112 CB CYS B 7 -8.160 -5.411 -4.023 1.00 0.00 C ATOM 113 SG CYS B 7 -9.450 -5.373 -2.737 1.00 0.00 S ATOM 0 H CYS B 7 -7.779 -3.007 -3.339 1.00 0.00 H new ATOM 0 HA CYS B 7 -6.389 -5.505 -2.793 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.501 -4.838 -4.885 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -8.023 -6.439 -4.358 1.00 0.00 H new ATOM 118 N GLY B 8 -4.679 -5.481 -4.515 1.00 0.00 N ATOM 119 CA GLY B 8 -3.642 -5.594 -5.537 1.00 0.00 C ATOM 120 C GLY B 8 -3.282 -4.291 -6.221 1.00 0.00 C ATOM 121 O GLY B 8 -2.558 -3.473 -5.659 1.00 0.00 O ATOM 0 H GLY B 8 -4.444 -5.938 -3.634 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.744 -6.009 -5.079 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.972 -6.306 -6.293 1.00 0.00 H new ATOM 125 N LEU B 9 -3.800 -4.111 -7.435 1.00 0.00 N ATOM 126 CA LEU B 9 -3.531 -2.922 -8.242 1.00 0.00 C ATOM 127 C LEU B 9 -3.796 -1.639 -7.466 1.00 0.00 C ATOM 128 O LEU B 9 -3.034 -0.678 -7.572 1.00 0.00 O ATOM 129 CB LEU B 9 -4.384 -2.943 -9.513 1.00 0.00 C ATOM 130 CG LEU B 9 -4.118 -4.117 -10.458 1.00 0.00 C ATOM 131 CD1 LEU B 9 -5.125 -4.121 -11.597 1.00 0.00 C ATOM 132 CD2 LEU B 9 -2.698 -4.055 -11.003 1.00 0.00 C ATOM 0 H LEU B 9 -4.418 -4.785 -7.887 1.00 0.00 H new ATOM 0 HA LEU B 9 -2.474 -2.940 -8.509 1.00 0.00 H new ATOM 0 HB2 LEU B 9 -5.435 -2.960 -9.225 1.00 0.00 H new ATOM 0 HB3 LEU B 9 -4.218 -2.014 -10.058 1.00 0.00 H new ATOM 0 HG LEU B 9 -4.229 -5.043 -9.895 1.00 0.00 H new ATOM 0 HD11 LEU B 9 -4.921 -4.962 -12.260 1.00 0.00 H new ATOM 0 HD12 LEU B 9 -6.133 -4.214 -11.192 1.00 0.00 H new ATOM 0 HD13 LEU B 9 -5.044 -3.190 -12.158 1.00 0.00 H new ATOM 0 HD21 LEU B 9 -2.528 -4.898 -11.673 1.00 0.00 H new ATOM 0 HD22 LEU B 9 -2.559 -3.123 -11.550 1.00 0.00 H new ATOM 0 HD23 LEU B 9 -1.989 -4.100 -10.176 1.00 0.00 H new ATOM 144 N GLU B 10 -4.868 -1.632 -6.685 1.00 0.00 N ATOM 145 CA GLU B 10 -5.225 -0.464 -5.891 1.00 0.00 C ATOM 146 C GLU B 10 -4.126 -0.158 -4.878 1.00 0.00 C ATOM 147 O GLU B 10 -3.765 1.000 -4.661 1.00 0.00 O ATOM 148 CB GLU B 10 -6.559 -0.691 -5.173 1.00 0.00 C ATOM 149 CG GLU B 10 -7.676 -1.171 -6.090 1.00 0.00 C ATOM 150 CD GLU B 10 -7.702 -0.428 -7.410 1.00 0.00 C ATOM 151 OE1 GLU B 10 -8.022 0.777 -7.414 1.00 0.00 O ATOM 152 OE2 GLU B 10 -7.368 -1.041 -8.445 1.00 0.00 O ATOM 0 H GLU B 10 -5.505 -2.422 -6.584 1.00 0.00 H new ATOM 0 HA GLU B 10 -5.333 0.390 -6.560 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -6.414 -1.423 -4.379 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -6.867 0.239 -4.696 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -7.553 -2.237 -6.279 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -8.635 -1.045 -5.587 1.00 0.00 H new ATOM 159 N TYR B 11 -3.578 -1.209 -4.282 1.00 0.00 N ATOM 160 CA TYR B 11 -2.517 -1.058 -3.299 1.00 0.00 C ATOM 161 C TYR B 11 -1.231 -0.636 -3.987 1.00 0.00 C ATOM 162 O TYR B 11 -0.587 0.327 -3.576 1.00 0.00 O ATOM 163 CB TYR B 11 -2.300 -2.363 -2.530 1.00 0.00 C ATOM 164 CG TYR B 11 -1.241 -2.259 -1.456 1.00 0.00 C ATOM 165 CD1 TYR B 11 -1.294 -1.255 -0.498 1.00 0.00 C ATOM 166 CD2 TYR B 11 -0.185 -3.159 -1.407 1.00 0.00 C ATOM 167 CE1 TYR B 11 -0.325 -1.152 0.480 1.00 0.00 C ATOM 168 CE2 TYR B 11 0.788 -3.062 -0.433 1.00 0.00 C ATOM 169 CZ TYR B 11 0.713 -2.057 0.508 1.00 0.00 C ATOM 170 OH TYR B 11 1.682 -1.955 1.478 1.00 0.00 O ATOM 0 H TYR B 11 -3.852 -2.175 -4.463 1.00 0.00 H new ATOM 0 HA TYR B 11 -2.812 -0.287 -2.587 1.00 0.00 H new ATOM 0 HB2 TYR B 11 -3.242 -2.667 -2.073 1.00 0.00 H new ATOM 0 HB3 TYR B 11 -2.018 -3.147 -3.233 1.00 0.00 H new ATOM 0 HD1 TYR B 11 -2.106 -0.543 -0.518 1.00 0.00 H new ATOM 0 HD2 TYR B 11 -0.124 -3.947 -2.143 1.00 0.00 H new ATOM 0 HE1 TYR B 11 -0.381 -0.366 1.219 1.00 0.00 H new ATOM 0 HE2 TYR B 11 1.604 -3.769 -0.408 1.00 0.00 H new ATOM 0 HH TYR B 11 1.293 -1.566 2.289 1.00 0.00 H new ATOM 180 N ILE B 12 -0.882 -1.354 -5.048 1.00 0.00 N ATOM 181 CA ILE B 12 0.321 -1.071 -5.820 1.00 0.00 C ATOM 182 C ILE B 12 0.332 0.386 -6.278 1.00 0.00 C ATOM 183 O ILE B 12 1.348 1.074 -6.171 1.00 0.00 O ATOM 184 CB ILE B 12 0.418 -2.003 -7.048 1.00 0.00 C ATOM 185 CG1 ILE B 12 0.515 -3.464 -6.602 1.00 0.00 C ATOM 186 CG2 ILE B 12 1.613 -1.634 -7.917 1.00 0.00 C ATOM 187 CD1 ILE B 12 0.299 -4.453 -7.726 1.00 0.00 C ATOM 0 H ILE B 12 -1.423 -2.146 -5.396 1.00 0.00 H new ATOM 0 HA ILE B 12 1.182 -1.249 -5.176 1.00 0.00 H new ATOM 0 HB ILE B 12 -0.487 -1.878 -7.642 1.00 0.00 H new ATOM 0 HG12 ILE B 12 1.496 -3.636 -6.160 1.00 0.00 H new ATOM 0 HG13 ILE B 12 -0.223 -3.647 -5.821 1.00 0.00 H new ATOM 0 HG21 ILE B 12 1.660 -2.305 -8.775 1.00 0.00 H new ATOM 0 HG22 ILE B 12 1.507 -0.606 -8.265 1.00 0.00 H new ATOM 0 HG23 ILE B 12 2.529 -1.727 -7.334 1.00 0.00 H new ATOM 0 HD11 ILE B 12 0.382 -5.468 -7.338 1.00 0.00 H new ATOM 0 HD12 ILE B 12 -0.693 -4.307 -8.153 1.00 0.00 H new ATOM 0 HD13 ILE B 12 1.053 -4.297 -8.498 1.00 0.00 H new ATOM 199 N ARG B 13 -0.817 0.850 -6.760 1.00 0.00 N ATOM 200 CA ARG B 13 -0.966 2.221 -7.233 1.00 0.00 C ATOM 201 C ARG B 13 -0.711 3.213 -6.102 1.00 0.00 C ATOM 202 O ARG B 13 -0.068 4.243 -6.300 1.00 0.00 O ATOM 203 CB ARG B 13 -2.370 2.428 -7.798 1.00 0.00 C ATOM 204 CG ARG B 13 -2.445 3.476 -8.896 1.00 0.00 C ATOM 205 CD ARG B 13 -3.839 3.537 -9.504 1.00 0.00 C ATOM 206 NE ARG B 13 -4.303 2.217 -9.941 1.00 0.00 N ATOM 207 CZ ARG B 13 -5.378 1.598 -9.444 1.00 0.00 C ATOM 208 NH1 ARG B 13 -6.120 2.182 -8.511 1.00 0.00 N ATOM 209 NH2 ARG B 13 -5.715 0.393 -9.886 1.00 0.00 N ATOM 0 H ARG B 13 -1.666 0.290 -6.833 1.00 0.00 H new ATOM 0 HA ARG B 13 -0.232 2.396 -8.019 1.00 0.00 H new ATOM 0 HB2 ARG B 13 -2.737 1.479 -8.190 1.00 0.00 H new ATOM 0 HB3 ARG B 13 -3.038 2.718 -6.987 1.00 0.00 H new ATOM 0 HG2 ARG B 13 -2.180 4.452 -8.490 1.00 0.00 H new ATOM 0 HG3 ARG B 13 -1.716 3.245 -9.673 1.00 0.00 H new ATOM 0 HD2 ARG B 13 -4.537 3.943 -8.772 1.00 0.00 H new ATOM 0 HD3 ARG B 13 -3.835 4.220 -10.353 1.00 0.00 H new ATOM 0 HE ARG B 13 -3.772 1.741 -10.670 1.00 0.00 H new ATOM 0 HH11 ARG B 13 -5.871 3.110 -8.168 1.00 0.00 H new ATOM 0 HH12 ARG B 13 -6.939 1.703 -8.137 1.00 0.00 H new ATOM 0 HH21 ARG B 13 -5.153 -0.062 -10.606 1.00 0.00 H new ATOM 0 HH22 ARG B 13 -6.536 -0.079 -9.506 1.00 0.00 H new ATOM 223 N THR B 14 -1.216 2.893 -4.920 1.00 0.00 N ATOM 224 CA THR B 14 -1.038 3.747 -3.756 1.00 0.00 C ATOM 225 C THR B 14 0.427 3.756 -3.315 1.00 0.00 C ATOM 226 O THR B 14 0.980 4.806 -2.975 1.00 0.00 O ATOM 227 CB THR B 14 -1.933 3.281 -2.590 1.00 0.00 C ATOM 228 OG1 THR B 14 -3.289 3.145 -3.042 1.00 0.00 O ATOM 229 CG2 THR B 14 -1.883 4.266 -1.430 1.00 0.00 C ATOM 0 H THR B 14 -1.754 2.045 -4.742 1.00 0.00 H new ATOM 0 HA THR B 14 -1.330 4.759 -4.036 1.00 0.00 H new ATOM 0 HB THR B 14 -1.560 2.318 -2.242 1.00 0.00 H new ATOM 0 HG1 THR B 14 -3.362 2.363 -3.628 1.00 0.00 H new ATOM 0 HG21 THR B 14 -2.524 3.911 -0.623 1.00 0.00 H new ATOM 0 HG22 THR B 14 -0.858 4.351 -1.069 1.00 0.00 H new ATOM 0 HG23 THR B 14 -2.231 5.242 -1.767 1.00 0.00 H new ATOM 237 N VAL B 15 1.052 2.582 -3.350 1.00 0.00 N ATOM 238 CA VAL B 15 2.448 2.440 -2.957 1.00 0.00 C ATOM 239 C VAL B 15 3.360 3.259 -3.863 1.00 0.00 C ATOM 240 O VAL B 15 4.090 4.127 -3.390 1.00 0.00 O ATOM 241 CB VAL B 15 2.902 0.962 -2.987 1.00 0.00 C ATOM 242 CG1 VAL B 15 4.381 0.837 -2.646 1.00 0.00 C ATOM 243 CG2 VAL B 15 2.070 0.127 -2.030 1.00 0.00 C ATOM 0 H VAL B 15 0.610 1.713 -3.648 1.00 0.00 H new ATOM 0 HA VAL B 15 2.524 2.811 -1.935 1.00 0.00 H new ATOM 0 HB VAL B 15 2.752 0.587 -3.999 1.00 0.00 H new ATOM 0 HG11 VAL B 15 4.673 -0.213 -2.674 1.00 0.00 H new ATOM 0 HG12 VAL B 15 4.970 1.398 -3.372 1.00 0.00 H new ATOM 0 HG13 VAL B 15 4.559 1.236 -1.648 1.00 0.00 H new ATOM 0 HG21 VAL B 15 2.405 -0.910 -2.066 1.00 0.00 H new ATOM 0 HG22 VAL B 15 2.186 0.511 -1.017 1.00 0.00 H new ATOM 0 HG23 VAL B 15 1.020 0.179 -2.320 1.00 0.00 H new ATOM 253 N ILE B 16 3.290 3.005 -5.167 1.00 0.00 N ATOM 254 CA ILE B 16 4.134 3.712 -6.127 1.00 0.00 C ATOM 255 C ILE B 16 3.894 5.220 -6.086 1.00 0.00 C ATOM 256 O ILE B 16 4.822 6.002 -6.285 1.00 0.00 O ATOM 257 CB ILE B 16 3.938 3.191 -7.570 1.00 0.00 C ATOM 258 CG1 ILE B 16 2.479 3.341 -8.016 1.00 0.00 C ATOM 259 CG2 ILE B 16 4.384 1.738 -7.668 1.00 0.00 C ATOM 260 CD1 ILE B 16 2.209 2.836 -9.418 1.00 0.00 C ATOM 0 H ILE B 16 2.661 2.318 -5.582 1.00 0.00 H new ATOM 0 HA ILE B 16 5.164 3.513 -5.830 1.00 0.00 H new ATOM 0 HB ILE B 16 4.554 3.792 -8.239 1.00 0.00 H new ATOM 0 HG12 ILE B 16 1.839 2.802 -7.317 1.00 0.00 H new ATOM 0 HG13 ILE B 16 2.199 4.393 -7.959 1.00 0.00 H new ATOM 0 HG21 ILE B 16 4.241 1.382 -8.688 1.00 0.00 H new ATOM 0 HG22 ILE B 16 5.438 1.662 -7.401 1.00 0.00 H new ATOM 0 HG23 ILE B 16 3.792 1.129 -6.985 1.00 0.00 H new ATOM 0 HD11 ILE B 16 1.155 2.977 -9.659 1.00 0.00 H new ATOM 0 HD12 ILE B 16 2.821 3.391 -10.129 1.00 0.00 H new ATOM 0 HD13 ILE B 16 2.456 1.776 -9.477 1.00 0.00 H new ATOM 272 N TYR B 17 2.660 5.623 -5.804 1.00 0.00 N ATOM 273 CA TYR B 17 2.316 7.037 -5.733 1.00 0.00 C ATOM 274 C TYR B 17 3.068 7.717 -4.591 1.00 0.00 C ATOM 275 O TYR B 17 3.749 8.725 -4.792 1.00 0.00 O ATOM 276 CB TYR B 17 0.806 7.211 -5.545 1.00 0.00 C ATOM 277 CG TYR B 17 0.347 8.652 -5.572 1.00 0.00 C ATOM 278 CD1 TYR B 17 0.237 9.344 -6.772 1.00 0.00 C ATOM 279 CD2 TYR B 17 0.025 9.322 -4.397 1.00 0.00 C ATOM 280 CE1 TYR B 17 -0.181 10.660 -6.801 1.00 0.00 C ATOM 281 CE2 TYR B 17 -0.394 10.638 -4.418 1.00 0.00 C ATOM 282 CZ TYR B 17 -0.495 11.303 -5.622 1.00 0.00 C ATOM 283 OH TYR B 17 -0.912 12.614 -5.647 1.00 0.00 O ATOM 0 H TYR B 17 1.882 4.990 -5.621 1.00 0.00 H new ATOM 0 HA TYR B 17 2.610 7.507 -6.671 1.00 0.00 H new ATOM 0 HB2 TYR B 17 0.286 6.660 -6.329 1.00 0.00 H new ATOM 0 HB3 TYR B 17 0.514 6.765 -4.594 1.00 0.00 H new ATOM 0 HD1 TYR B 17 0.482 8.844 -7.697 1.00 0.00 H new ATOM 0 HD2 TYR B 17 0.104 8.805 -3.452 1.00 0.00 H new ATOM 0 HE1 TYR B 17 -0.262 11.183 -7.742 1.00 0.00 H new ATOM 0 HE2 TYR B 17 -0.641 11.144 -3.496 1.00 0.00 H new ATOM 0 HH TYR B 17 -1.094 12.917 -4.733 1.00 0.00 H new ATOM 293 N ILE B 18 2.954 7.151 -3.397 1.00 0.00 N ATOM 294 CA ILE B 18 3.618 7.706 -2.226 1.00 0.00 C ATOM 295 C ILE B 18 5.130 7.522 -2.318 1.00 0.00 C ATOM 296 O ILE B 18 5.892 8.452 -2.046 1.00 0.00 O ATOM 297 CB ILE B 18 3.091 7.066 -0.919 1.00 0.00 C ATOM 298 CG1 ILE B 18 1.634 7.476 -0.682 1.00 0.00 C ATOM 299 CG2 ILE B 18 3.957 7.468 0.271 1.00 0.00 C ATOM 300 CD1 ILE B 18 1.028 6.874 0.568 1.00 0.00 C ATOM 0 H ILE B 18 2.408 6.309 -3.214 1.00 0.00 H new ATOM 0 HA ILE B 18 3.392 8.772 -2.203 1.00 0.00 H new ATOM 0 HB ILE B 18 3.140 5.982 -1.023 1.00 0.00 H new ATOM 0 HG12 ILE B 18 1.578 8.563 -0.615 1.00 0.00 H new ATOM 0 HG13 ILE B 18 1.037 7.178 -1.544 1.00 0.00 H new ATOM 0 HG21 ILE B 18 3.567 7.006 1.178 1.00 0.00 H new ATOM 0 HG22 ILE B 18 4.981 7.133 0.105 1.00 0.00 H new ATOM 0 HG23 ILE B 18 3.943 8.552 0.381 1.00 0.00 H new ATOM 0 HD11 ILE B 18 -0.004 7.209 0.670 1.00 0.00 H new ATOM 0 HD12 ILE B 18 1.051 5.787 0.496 1.00 0.00 H new ATOM 0 HD13 ILE B 18 1.600 7.192 1.439 1.00 0.00 H new ATOM 312 N CYS B 19 5.557 6.335 -2.729 1.00 0.00 N ATOM 313 CA CYS B 19 6.977 6.025 -2.847 1.00 0.00 C ATOM 314 C CYS B 19 7.682 6.974 -3.810 1.00 0.00 C ATOM 315 O CYS B 19 8.816 7.382 -3.562 1.00 0.00 O ATOM 316 CB CYS B 19 7.179 4.575 -3.292 1.00 0.00 C ATOM 317 SG CYS B 19 6.841 3.334 -1.995 1.00 0.00 S ATOM 0 H CYS B 19 4.937 5.567 -2.988 1.00 0.00 H new ATOM 0 HA CYS B 19 7.422 6.157 -1.861 1.00 0.00 H new ATOM 0 HB2 CYS B 19 6.531 4.376 -4.146 1.00 0.00 H new ATOM 0 HB3 CYS B 19 8.206 4.453 -3.636 1.00 0.00 H new ATOM 322 N ALA B 20 7.014 7.330 -4.903 1.00 0.00 N ATOM 323 CA ALA B 20 7.599 8.242 -5.874 1.00 0.00 C ATOM 324 C ALA B 20 7.629 9.659 -5.326 1.00 0.00 C ATOM 325 O ALA B 20 8.652 10.327 -5.380 1.00 0.00 O ATOM 326 CB ALA B 20 6.843 8.202 -7.193 1.00 0.00 C ATOM 0 H ALA B 20 6.076 7.003 -5.135 1.00 0.00 H new ATOM 0 HA ALA B 20 8.622 7.917 -6.061 1.00 0.00 H new ATOM 0 HB1 ALA B 20 7.304 8.894 -7.898 1.00 0.00 H new ATOM 0 HB2 ALA B 20 6.877 7.192 -7.601 1.00 0.00 H new ATOM 0 HB3 ALA B 20 5.805 8.491 -7.027 1.00 0.00 H new ATOM 332 N SER B 21 6.513 10.109 -4.778 1.00 0.00 N ATOM 333 CA SER B 21 6.431 11.453 -4.222 1.00 0.00 C ATOM 334 C SER B 21 7.467 11.648 -3.112 1.00 0.00 C ATOM 335 O SER B 21 8.046 12.722 -2.973 1.00 0.00 O ATOM 336 CB SER B 21 5.032 11.706 -3.689 1.00 0.00 C ATOM 337 OG SER B 21 4.051 11.441 -4.681 1.00 0.00 O ATOM 0 H SER B 21 5.652 9.567 -4.705 1.00 0.00 H new ATOM 0 HA SER B 21 6.646 12.170 -5.014 1.00 0.00 H new ATOM 0 HB2 SER B 21 4.852 11.076 -2.818 1.00 0.00 H new ATOM 0 HB3 SER B 21 4.948 12.741 -3.357 1.00 0.00 H new ATOM 0 HG SER B 21 3.959 10.473 -4.800 1.00 0.00 H new ATOM 343 N SER B 22 7.713 10.591 -2.342 1.00 0.00 N ATOM 344 CA SER B 22 8.696 10.638 -1.265 1.00 0.00 C ATOM 345 C SER B 22 10.093 10.365 -1.827 1.00 0.00 C ATOM 346 O SER B 22 11.026 10.021 -1.100 1.00 0.00 O ATOM 347 CB SER B 22 8.345 9.613 -0.186 1.00 0.00 C ATOM 348 OG SER B 22 6.964 9.663 0.132 1.00 0.00 O ATOM 0 H SER B 22 7.244 9.691 -2.445 1.00 0.00 H new ATOM 0 HA SER B 22 8.685 11.631 -0.815 1.00 0.00 H new ATOM 0 HB2 SER B 22 8.606 8.613 -0.531 1.00 0.00 H new ATOM 0 HB3 SER B 22 8.935 9.806 0.710 1.00 0.00 H new ATOM 0 HG SER B 22 6.453 9.180 -0.551 1.00 0.00 H new ATOM 354 N ARG B 23 10.209 10.506 -3.136 1.00 0.00 N ATOM 355 CA ARG B 23 11.457 10.294 -3.839 1.00 0.00 C ATOM 356 C ARG B 23 11.792 11.516 -4.683 1.00 0.00 C ATOM 357 O ARG B 23 12.951 11.918 -4.782 1.00 0.00 O ATOM 358 CB ARG B 23 11.347 9.060 -4.737 1.00 0.00 C ATOM 359 CG ARG B 23 12.629 8.723 -5.474 1.00 0.00 C ATOM 360 CD ARG B 23 13.647 8.075 -4.543 1.00 0.00 C ATOM 361 NE ARG B 23 13.212 6.750 -4.082 1.00 0.00 N ATOM 362 CZ ARG B 23 12.711 6.497 -2.866 1.00 0.00 C ATOM 363 NH1 ARG B 23 12.558 7.477 -1.980 1.00 0.00 N ATOM 364 NH2 ARG B 23 12.357 5.258 -2.538 1.00 0.00 N ATOM 0 H ARG B 23 9.433 10.773 -3.743 1.00 0.00 H new ATOM 0 HA ARG B 23 12.251 10.135 -3.109 1.00 0.00 H new ATOM 0 HB2 ARG B 23 11.053 8.205 -4.129 1.00 0.00 H new ATOM 0 HB3 ARG B 23 10.552 9.222 -5.465 1.00 0.00 H new ATOM 0 HG2 ARG B 23 12.409 8.049 -6.302 1.00 0.00 H new ATOM 0 HG3 ARG B 23 13.053 9.630 -5.905 1.00 0.00 H new ATOM 0 HD2 ARG B 23 14.602 7.983 -5.060 1.00 0.00 H new ATOM 0 HD3 ARG B 23 13.812 8.722 -3.681 1.00 0.00 H new ATOM 0 HE ARG B 23 13.297 5.969 -4.733 1.00 0.00 H new ATOM 0 HH11 ARG B 23 12.823 8.431 -2.224 1.00 0.00 H new ATOM 0 HH12 ARG B 23 12.176 7.274 -1.056 1.00 0.00 H new ATOM 0 HH21 ARG B 23 12.467 4.501 -3.212 1.00 0.00 H new ATOM 0 HH22 ARG B 23 11.975 5.065 -1.612 1.00 0.00 H new ATOM 378 N TRP B 24 10.765 12.107 -5.280 1.00 0.00 N ATOM 379 CA TRP B 24 10.944 13.277 -6.123 1.00 0.00 C ATOM 380 C TRP B 24 10.780 14.553 -5.305 1.00 0.00 C ATOM 381 O TRP B 24 9.766 15.242 -5.402 1.00 0.00 O ATOM 382 CB TRP B 24 9.942 13.259 -7.282 1.00 0.00 C ATOM 383 CG TRP B 24 9.926 11.967 -8.048 1.00 0.00 C ATOM 384 CD1 TRP B 24 8.911 11.059 -8.097 1.00 0.00 C ATOM 385 CD2 TRP B 24 10.973 11.438 -8.870 1.00 0.00 C ATOM 386 NE1 TRP B 24 9.259 10.001 -8.902 1.00 0.00 N ATOM 387 CE2 TRP B 24 10.520 10.212 -9.390 1.00 0.00 C ATOM 388 CE3 TRP B 24 12.247 11.884 -9.218 1.00 0.00 C ATOM 389 CZ2 TRP B 24 11.297 9.428 -10.238 1.00 0.00 C ATOM 390 CZ3 TRP B 24 13.020 11.107 -10.060 1.00 0.00 C ATOM 391 CH2 TRP B 24 12.542 9.891 -10.562 1.00 0.00 C ATOM 0 H TRP B 24 9.798 11.793 -5.194 1.00 0.00 H new ATOM 0 HA TRP B 24 11.953 13.254 -6.534 1.00 0.00 H new ATOM 0 HB2 TRP B 24 8.943 13.451 -6.890 1.00 0.00 H new ATOM 0 HB3 TRP B 24 10.177 14.074 -7.967 1.00 0.00 H new ATOM 0 HD1 TRP B 24 7.969 11.157 -7.578 1.00 0.00 H new ATOM 0 HE1 TRP B 24 8.673 9.191 -9.103 1.00 0.00 H new ATOM 0 HE3 TRP B 24 12.624 12.821 -8.836 1.00 0.00 H new ATOM 0 HZ2 TRP B 24 10.930 8.489 -10.626 1.00 0.00 H new ATOM 0 HZ3 TRP B 24 14.009 11.443 -10.335 1.00 0.00 H new ATOM 0 HH2 TRP B 24 13.169 9.307 -11.219 1.00 0.00 H new ATOM 420 N ASP A 2 -0.093 -12.510 1.637 1.00 0.00 N ATOM 421 CA ASP A 2 0.737 -11.491 1.010 1.00 0.00 C ATOM 422 C ASP A 2 0.249 -10.098 1.403 1.00 0.00 C ATOM 423 O ASP A 2 -0.929 -9.912 1.701 1.00 0.00 O ATOM 424 CB ASP A 2 0.751 -11.676 -0.514 1.00 0.00 C ATOM 425 CG ASP A 2 1.011 -10.388 -1.271 1.00 0.00 C ATOM 426 OD1 ASP A 2 2.126 -9.839 -1.174 1.00 0.00 O ATOM 427 OD2 ASP A 2 0.086 -9.912 -1.951 1.00 0.00 O ATOM 0 HA ASP A 2 1.762 -11.598 1.365 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.517 -12.405 -0.778 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.206 -12.090 -0.832 1.00 0.00 H new ATOM 432 N LEU A 3 1.161 -9.132 1.407 1.00 0.00 N ATOM 433 CA LEU A 3 0.847 -7.757 1.784 1.00 0.00 C ATOM 434 C LEU A 3 -0.246 -7.165 0.891 1.00 0.00 C ATOM 435 O LEU A 3 -1.206 -6.576 1.383 1.00 0.00 O ATOM 436 CB LEU A 3 2.116 -6.900 1.714 1.00 0.00 C ATOM 437 CG LEU A 3 1.969 -5.447 2.179 1.00 0.00 C ATOM 438 CD1 LEU A 3 1.482 -5.380 3.619 1.00 0.00 C ATOM 439 CD2 LEU A 3 3.293 -4.713 2.036 1.00 0.00 C ATOM 0 H LEU A 3 2.137 -9.279 1.150 1.00 0.00 H new ATOM 0 HA LEU A 3 0.468 -7.762 2.806 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.888 -7.378 2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.473 -6.897 0.684 1.00 0.00 H new ATOM 0 HG LEU A 3 1.225 -4.962 1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.387 -4.338 3.923 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.512 -5.871 3.698 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.198 -5.883 4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.175 -3.682 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.050 -5.207 2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.604 -4.723 0.991 1.00 0.00 H new ATOM 451 N GLN A 4 -0.108 -7.348 -0.414 1.00 0.00 N ATOM 452 CA GLN A 4 -1.084 -6.825 -1.367 1.00 0.00 C ATOM 453 C GLN A 4 -2.372 -7.638 -1.288 1.00 0.00 C ATOM 454 O GLN A 4 -3.477 -7.105 -1.416 1.00 0.00 O ATOM 455 CB GLN A 4 -0.519 -6.880 -2.788 1.00 0.00 C ATOM 456 CG GLN A 4 0.956 -6.520 -2.872 1.00 0.00 C ATOM 457 CD GLN A 4 1.660 -7.219 -4.017 1.00 0.00 C ATOM 458 OE1 GLN A 4 1.758 -6.684 -5.120 1.00 0.00 O ATOM 459 NE2 GLN A 4 2.146 -8.426 -3.765 1.00 0.00 N ATOM 0 H GLN A 4 0.669 -7.854 -0.840 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.300 -5.787 -1.116 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.663 -7.884 -3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.087 -6.199 -3.422 1.00 0.00 H new ATOM 0 HG2 GLN A 4 1.057 -5.441 -2.992 1.00 0.00 H new ATOM 0 HG3 GLN A 4 1.445 -6.784 -1.934 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.043 -8.833 -2.836 1.00 0.00 H new ATOM 0 HE22 GLN A 4 2.623 -8.948 -4.500 1.00 0.00 H new ATOM 468 N THR A 5 -2.201 -8.931 -1.075 1.00 0.00 N ATOM 469 CA THR A 5 -3.304 -9.868 -0.962 1.00 0.00 C ATOM 470 C THR A 5 -4.171 -9.576 0.266 1.00 0.00 C ATOM 471 O THR A 5 -5.377 -9.350 0.146 1.00 0.00 O ATOM 472 CB THR A 5 -2.763 -11.313 -0.898 1.00 0.00 C ATOM 473 OG1 THR A 5 -2.032 -11.602 -2.097 1.00 0.00 O ATOM 474 CG2 THR A 5 -3.891 -12.322 -0.732 1.00 0.00 C ATOM 0 H THR A 5 -1.283 -9.364 -0.975 1.00 0.00 H new ATOM 0 HA THR A 5 -3.932 -9.753 -1.846 1.00 0.00 H new ATOM 0 HB THR A 5 -2.107 -11.394 -0.031 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.309 -10.949 -2.205 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.475 -13.329 -0.691 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.432 -12.114 0.191 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.574 -12.246 -1.578 1.00 0.00 H new ATOM 482 N LEU A 6 -3.549 -9.538 1.442 1.00 0.00 N ATOM 483 CA LEU A 6 -4.272 -9.284 2.683 1.00 0.00 C ATOM 484 C LEU A 6 -4.778 -7.848 2.734 1.00 0.00 C ATOM 485 O LEU A 6 -5.622 -7.510 3.558 1.00 0.00 O ATOM 486 CB LEU A 6 -3.388 -9.572 3.900 1.00 0.00 C ATOM 487 CG LEU A 6 -4.118 -9.621 5.243 1.00 0.00 C ATOM 488 CD1 LEU A 6 -4.965 -10.880 5.348 1.00 0.00 C ATOM 489 CD2 LEU A 6 -3.122 -9.547 6.390 1.00 0.00 C ATOM 0 H LEU A 6 -2.546 -9.680 1.560 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.130 -9.956 2.709 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.884 -10.526 3.744 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.613 -8.807 3.954 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.782 -8.759 5.306 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.476 -10.896 6.311 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.703 -10.890 4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.324 -11.758 5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.657 -9.583 7.339 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.434 -10.390 6.329 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.561 -8.615 6.325 1.00 0.00 H new ATOM 501 N CYS A 7 -4.268 -7.006 1.846 1.00 0.00 N ATOM 502 CA CYS A 7 -4.698 -5.617 1.790 1.00 0.00 C ATOM 503 C CYS A 7 -6.148 -5.541 1.317 1.00 0.00 C ATOM 504 O CYS A 7 -6.832 -4.542 1.526 1.00 0.00 O ATOM 505 CB CYS A 7 -3.789 -4.808 0.864 1.00 0.00 C ATOM 506 SG CYS A 7 -3.374 -3.153 1.498 1.00 0.00 S ATOM 0 H CYS A 7 -3.559 -7.259 1.158 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.630 -5.189 2.790 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.867 -5.365 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.276 -4.703 -0.106 1.00 0.00 H new ATOM 511 N CYS A 8 -6.612 -6.622 0.694 1.00 0.00 N ATOM 512 CA CYS A 8 -7.981 -6.708 0.205 1.00 0.00 C ATOM 513 C CYS A 8 -8.864 -7.370 1.263 1.00 0.00 C ATOM 514 O CYS A 8 -10.027 -7.682 1.025 1.00 0.00 O ATOM 515 CB CYS A 8 -8.022 -7.510 -1.102 1.00 0.00 C ATOM 516 SG CYS A 8 -9.545 -7.293 -2.083 1.00 0.00 S ATOM 0 H CYS A 8 -6.052 -7.456 0.516 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.357 -5.704 0.008 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.167 -7.223 -1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.905 -8.568 -0.867 1.00 0.00 H new ATOM 521 N THR A 9 -8.288 -7.587 2.438 1.00 0.00 N ATOM 522 CA THR A 9 -8.997 -8.206 3.545 1.00 0.00 C ATOM 523 C THR A 9 -8.809 -7.381 4.815 1.00 0.00 C ATOM 524 O THR A 9 -9.732 -6.708 5.273 1.00 0.00 O ATOM 525 CB THR A 9 -8.495 -9.642 3.782 1.00 0.00 C ATOM 526 OG1 THR A 9 -8.374 -10.325 2.529 1.00 0.00 O ATOM 527 CG2 THR A 9 -9.438 -10.411 4.695 1.00 0.00 C ATOM 0 H THR A 9 -7.321 -7.340 2.648 1.00 0.00 H new ATOM 0 HA THR A 9 -10.056 -8.244 3.291 1.00 0.00 H new ATOM 0 HB THR A 9 -7.520 -9.586 4.267 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.053 -11.238 2.684 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.057 -11.421 4.844 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.507 -9.904 5.657 1.00 0.00 H new ATOM 0 HG23 THR A 9 -10.427 -10.460 4.239 1.00 0.00 H new ATOM 535 N ASP A 10 -7.600 -7.421 5.361 1.00 0.00 N ATOM 536 CA ASP A 10 -7.276 -6.670 6.566 1.00 0.00 C ATOM 537 C ASP A 10 -7.064 -5.209 6.209 1.00 0.00 C ATOM 538 O ASP A 10 -7.767 -4.323 6.696 1.00 0.00 O ATOM 539 CB ASP A 10 -6.012 -7.231 7.223 1.00 0.00 C ATOM 540 CG ASP A 10 -5.517 -6.369 8.372 1.00 0.00 C ATOM 541 OD1 ASP A 10 -6.340 -5.923 9.193 1.00 0.00 O ATOM 542 OD2 ASP A 10 -4.296 -6.128 8.449 1.00 0.00 O ATOM 0 H ASP A 10 -6.825 -7.968 4.986 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.103 -6.759 7.271 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.214 -8.237 7.590 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.225 -7.317 6.473 1.00 0.00 H new ATOM 547 N GLY A 11 -6.106 -4.971 5.328 1.00 0.00 N ATOM 548 CA GLY A 11 -5.810 -3.625 4.902 1.00 0.00 C ATOM 549 C GLY A 11 -4.421 -3.190 5.308 1.00 0.00 C ATOM 550 O GLY A 11 -3.856 -3.709 6.269 1.00 0.00 O ATOM 0 H GLY A 11 -5.526 -5.692 4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.907 -3.559 3.818 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.543 -2.941 5.330 1.00 0.00 H new ATOM 554 N CYS A 12 -3.874 -2.232 4.582 1.00 0.00 N ATOM 555 CA CYS A 12 -2.544 -1.722 4.867 1.00 0.00 C ATOM 556 C CYS A 12 -2.616 -0.246 5.226 1.00 0.00 C ATOM 557 O CYS A 12 -3.363 0.518 4.609 1.00 0.00 O ATOM 558 CB CYS A 12 -1.630 -1.917 3.657 1.00 0.00 C ATOM 559 SG CYS A 12 -1.857 -3.509 2.800 1.00 0.00 S ATOM 0 H CYS A 12 -4.333 -1.789 3.786 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.134 -2.275 5.712 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.806 -1.107 2.949 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.593 -1.837 3.982 1.00 0.00 H new ATOM 564 N SER A 13 -1.873 0.148 6.242 1.00 0.00 N ATOM 565 CA SER A 13 -1.851 1.532 6.673 1.00 0.00 C ATOM 566 C SER A 13 -0.812 2.307 5.871 1.00 0.00 C ATOM 567 O SER A 13 0.027 1.711 5.190 1.00 0.00 O ATOM 568 CB SER A 13 -1.546 1.604 8.171 1.00 0.00 C ATOM 569 OG SER A 13 -1.917 0.396 8.815 1.00 0.00 O ATOM 0 H SER A 13 -1.275 -0.474 6.786 1.00 0.00 H new ATOM 0 HA SER A 13 -2.828 1.982 6.498 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.483 1.791 8.322 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.084 2.440 8.617 1.00 0.00 H new ATOM 0 HG SER A 13 -1.274 -0.307 8.587 1.00 0.00 H new ATOM 575 N MET A 14 -0.871 3.631 5.946 1.00 0.00 N ATOM 576 CA MET A 14 0.066 4.480 5.219 1.00 0.00 C ATOM 577 C MET A 14 1.495 4.164 5.616 1.00 0.00 C ATOM 578 O MET A 14 2.362 3.985 4.767 1.00 0.00 O ATOM 579 CB MET A 14 -0.228 5.955 5.489 1.00 0.00 C ATOM 580 CG MET A 14 0.540 6.904 4.582 1.00 0.00 C ATOM 581 SD MET A 14 0.200 8.636 4.945 1.00 0.00 S ATOM 582 CE MET A 14 1.319 9.445 3.803 1.00 0.00 C ATOM 0 H MET A 14 -1.557 4.140 6.503 1.00 0.00 H new ATOM 0 HA MET A 14 -0.056 4.281 4.154 1.00 0.00 H new ATOM 0 HB2 MET A 14 -1.296 6.133 5.366 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.015 6.181 6.527 1.00 0.00 H new ATOM 0 HG2 MET A 14 1.609 6.717 4.688 1.00 0.00 H new ATOM 0 HG3 MET A 14 0.282 6.697 3.543 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.226 10.526 3.907 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.344 9.146 4.024 1.00 0.00 H new ATOM 0 HE3 MET A 14 1.069 9.156 2.782 1.00 0.00 H new ATOM 592 N THR A 15 1.711 4.075 6.911 1.00 0.00 N ATOM 593 CA THR A 15 3.024 3.784 7.471 1.00 0.00 C ATOM 594 C THR A 15 3.583 2.462 6.952 1.00 0.00 C ATOM 595 O THR A 15 4.759 2.371 6.596 1.00 0.00 O ATOM 596 CB THR A 15 2.937 3.723 9.004 1.00 0.00 C ATOM 597 OG1 THR A 15 1.609 3.335 9.388 1.00 0.00 O ATOM 598 CG2 THR A 15 3.280 5.070 9.623 1.00 0.00 C ATOM 0 H THR A 15 0.981 4.202 7.612 1.00 0.00 H new ATOM 0 HA THR A 15 3.695 4.585 7.161 1.00 0.00 H new ATOM 0 HB THR A 15 3.657 2.989 9.366 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.550 3.293 10.365 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.211 5.000 10.709 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.295 5.352 9.341 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.581 5.825 9.263 1.00 0.00 H new ATOM 606 N ASP A 16 2.719 1.456 6.898 1.00 0.00 N ATOM 607 CA ASP A 16 3.091 0.117 6.448 1.00 0.00 C ATOM 608 C ASP A 16 3.678 0.157 5.045 1.00 0.00 C ATOM 609 O ASP A 16 4.743 -0.403 4.789 1.00 0.00 O ATOM 610 CB ASP A 16 1.875 -0.827 6.453 1.00 0.00 C ATOM 611 CG ASP A 16 0.982 -0.688 7.679 1.00 0.00 C ATOM 612 OD1 ASP A 16 1.349 0.036 8.627 1.00 0.00 O ATOM 613 OD2 ASP A 16 -0.118 -1.282 7.679 1.00 0.00 O ATOM 0 H ASP A 16 1.739 1.544 7.165 1.00 0.00 H new ATOM 0 HA ASP A 16 3.841 -0.259 7.144 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.279 -0.638 5.560 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.228 -1.856 6.389 1.00 0.00 H new ATOM 618 N LEU A 17 2.987 0.835 4.139 1.00 0.00 N ATOM 619 CA LEU A 17 3.445 0.931 2.759 1.00 0.00 C ATOM 620 C LEU A 17 4.590 1.936 2.626 1.00 0.00 C ATOM 621 O LEU A 17 5.474 1.769 1.788 1.00 0.00 O ATOM 622 CB LEU A 17 2.281 1.300 1.829 1.00 0.00 C ATOM 623 CG LEU A 17 1.746 2.725 1.960 1.00 0.00 C ATOM 624 CD1 LEU A 17 2.244 3.586 0.810 1.00 0.00 C ATOM 625 CD2 LEU A 17 0.226 2.718 2.003 1.00 0.00 C ATOM 0 H LEU A 17 2.113 1.324 4.332 1.00 0.00 H new ATOM 0 HA LEU A 17 3.825 -0.046 2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.602 1.147 0.799 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.461 0.606 2.013 1.00 0.00 H new ATOM 0 HG LEU A 17 2.115 3.151 2.893 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.854 4.598 0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.334 3.614 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.902 3.164 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.140 3.740 2.097 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.162 2.276 1.085 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.111 2.132 2.858 1.00 0.00 H new ATOM 637 N SER A 18 4.585 2.965 3.471 1.00 0.00 N ATOM 638 CA SER A 18 5.631 3.985 3.440 1.00 0.00 C ATOM 639 C SER A 18 6.977 3.384 3.834 1.00 0.00 C ATOM 640 O SER A 18 8.030 3.935 3.514 1.00 0.00 O ATOM 641 CB SER A 18 5.283 5.148 4.371 1.00 0.00 C ATOM 642 OG SER A 18 4.086 5.786 3.960 1.00 0.00 O ATOM 0 H SER A 18 3.871 3.114 4.184 1.00 0.00 H new ATOM 0 HA SER A 18 5.701 4.366 2.421 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.172 4.781 5.391 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.100 5.870 4.379 1.00 0.00 H new ATOM 0 HG SER A 18 3.318 5.224 4.194 1.00 0.00 H new ATOM 648 N ALA A 19 6.936 2.247 4.525 1.00 0.00 N ATOM 649 CA ALA A 19 8.150 1.559 4.940 1.00 0.00 C ATOM 650 C ALA A 19 8.906 1.048 3.719 1.00 0.00 C ATOM 651 O ALA A 19 10.127 0.904 3.743 1.00 0.00 O ATOM 652 CB ALA A 19 7.817 0.412 5.883 1.00 0.00 C ATOM 0 H ALA A 19 6.072 1.784 4.808 1.00 0.00 H new ATOM 0 HA ALA A 19 8.787 2.264 5.474 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.736 -0.091 6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.312 0.802 6.767 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.164 -0.298 5.376 1.00 0.00 H new ATOM 658 N LEU A 20 8.164 0.788 2.649 1.00 0.00 N ATOM 659 CA LEU A 20 8.749 0.310 1.403 1.00 0.00 C ATOM 660 C LEU A 20 9.192 1.499 0.559 1.00 0.00 C ATOM 661 O LEU A 20 9.990 1.368 -0.368 1.00 0.00 O ATOM 662 CB LEU A 20 7.730 -0.530 0.628 1.00 0.00 C ATOM 663 CG LEU A 20 7.029 -1.621 1.440 1.00 0.00 C ATOM 664 CD1 LEU A 20 5.885 -2.225 0.641 1.00 0.00 C ATOM 665 CD2 LEU A 20 8.017 -2.701 1.854 1.00 0.00 C ATOM 0 H LEU A 20 7.151 0.901 2.620 1.00 0.00 H new ATOM 0 HA LEU A 20 9.614 -0.313 1.631 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.972 0.137 0.216 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.236 -0.997 -0.217 1.00 0.00 H new ATOM 0 HG LEU A 20 6.620 -1.167 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.397 -2.999 1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.162 -1.447 0.395 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.274 -2.662 -0.278 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.498 -3.467 2.430 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.457 -3.152 0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.805 -2.259 2.464 1.00 0.00 H new ATOM 677 N CYS A 21 8.661 2.662 0.904 1.00 0.00 N ATOM 678 CA CYS A 21 8.970 3.898 0.205 1.00 0.00 C ATOM 679 C CYS A 21 10.293 4.482 0.689 1.00 0.00 C ATOM 680 O CYS A 21 11.077 5.018 -0.101 1.00 0.00 O ATOM 681 CB CYS A 21 7.836 4.903 0.414 1.00 0.00 C ATOM 682 SG CYS A 21 6.265 4.421 -0.376 1.00 0.00 S ATOM 0 H CYS A 21 8.004 2.775 1.676 1.00 0.00 H new ATOM 0 HA CYS A 21 9.068 3.682 -0.859 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.669 5.030 1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.146 5.872 0.022 1.00 0.00 H new