USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot 25:sc= 0.455 USER MOD Single : A 6 SER OG : rot 180:sc= 0.196 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0217 X(o=-0.022,f=-0.031) USER MOD Single : A 14 ASN : amide:sc= 1.14 K(o=1.1,f=-0.00023) USER MOD Single : A 21 THR OG1 : rot -170:sc= -0.212 USER MOD Single : A 28 THR OG1 : rot 57:sc= 1.03 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -84:sc= -2.03! USER MOD Single : A 44 TYR OH : rot -165:sc= -0.752 USER MOD Single : A 46 ASN : amide:sc= -0.459 K(o=-0.46,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.402 -3.394 2.337 1.00 0.00 N ATOM 17 CA THR A 2 -3.431 -2.805 1.370 1.00 0.00 C ATOM 18 C THR A 2 -2.280 -3.782 1.114 1.00 0.00 C ATOM 19 O THR A 2 -1.803 -4.445 2.013 1.00 0.00 O ATOM 20 CB THR A 2 -2.915 -1.535 2.050 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.016 -0.777 2.534 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.122 -0.700 1.044 1.00 0.00 C ATOM 0 HA THR A 2 -3.888 -2.593 0.404 1.00 0.00 H new ATOM 0 HB THR A 2 -2.267 -1.808 2.883 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.779 -1.372 2.691 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.755 0.204 1.530 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.277 -1.281 0.674 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.767 -0.427 0.209 1.00 0.00 H new ATOM 30 N CYS A 3 -1.831 -3.874 -0.108 1.00 0.00 N ATOM 31 CA CYS A 3 -0.710 -4.808 -0.421 1.00 0.00 C ATOM 32 C CYS A 3 0.164 -4.231 -1.539 1.00 0.00 C ATOM 33 O CYS A 3 -0.264 -3.390 -2.303 1.00 0.00 O ATOM 34 CB CYS A 3 -1.387 -6.100 -0.880 1.00 0.00 C ATOM 35 SG CYS A 3 -1.711 -7.153 0.556 1.00 0.00 S ATOM 0 H CYS A 3 -2.190 -3.344 -0.902 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.058 -4.973 0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.320 -5.871 -1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.750 -6.624 -1.593 1.00 0.00 H new ATOM 40 N CYS A 4 1.386 -4.679 -1.639 1.00 0.00 N ATOM 41 CA CYS A 4 2.287 -4.158 -2.705 1.00 0.00 C ATOM 42 C CYS A 4 3.301 -5.235 -3.108 1.00 0.00 C ATOM 43 O CYS A 4 3.503 -6.195 -2.389 1.00 0.00 O ATOM 44 CB CYS A 4 2.995 -2.958 -2.073 1.00 0.00 C ATOM 45 SG CYS A 4 2.841 -1.521 -3.166 1.00 0.00 S ATOM 0 H CYS A 4 1.799 -5.384 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 4 1.745 -3.879 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.558 -2.736 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.047 -3.190 -1.905 1.00 0.00 H new ATOM 50 N PRO A 5 3.901 -5.043 -4.253 1.00 0.00 N ATOM 51 CA PRO A 5 4.896 -6.011 -4.762 1.00 0.00 C ATOM 52 C PRO A 5 6.258 -5.774 -4.114 1.00 0.00 C ATOM 53 O PRO A 5 6.560 -6.293 -3.058 1.00 0.00 O ATOM 54 CB PRO A 5 4.962 -5.702 -6.253 1.00 0.00 C ATOM 55 CG PRO A 5 4.533 -4.272 -6.387 1.00 0.00 C ATOM 56 CD PRO A 5 3.708 -3.917 -5.172 1.00 0.00 C ATOM 0 HA PRO A 5 4.628 -7.046 -4.548 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.971 -5.846 -6.639 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.306 -6.363 -6.820 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.402 -3.619 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.950 -4.133 -7.298 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.041 -2.980 -4.726 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.656 -3.791 -5.430 1.00 0.00 H new ATOM 64 N SER A 6 7.083 -4.992 -4.750 1.00 0.00 N ATOM 65 CA SER A 6 8.428 -4.706 -4.203 1.00 0.00 C ATOM 66 C SER A 6 8.336 -4.249 -2.743 1.00 0.00 C ATOM 67 O SER A 6 7.536 -3.402 -2.394 1.00 0.00 O ATOM 68 CB SER A 6 8.953 -3.581 -5.090 1.00 0.00 C ATOM 69 OG SER A 6 8.025 -3.316 -6.136 1.00 0.00 O ATOM 0 H SER A 6 6.875 -4.535 -5.638 1.00 0.00 H new ATOM 0 HA SER A 6 9.077 -5.581 -4.205 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.111 -2.681 -4.496 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.919 -3.859 -5.511 1.00 0.00 H new ATOM 0 HG SER A 6 8.367 -2.592 -6.701 1.00 0.00 H new ATOM 75 N ILE A 7 9.156 -4.802 -1.891 1.00 0.00 N ATOM 76 CA ILE A 7 9.125 -4.401 -0.456 1.00 0.00 C ATOM 77 C ILE A 7 9.236 -2.880 -0.334 1.00 0.00 C ATOM 78 O ILE A 7 8.599 -2.266 0.498 1.00 0.00 O ATOM 79 CB ILE A 7 10.345 -5.077 0.170 1.00 0.00 C ATOM 80 CG1 ILE A 7 10.074 -6.574 0.332 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.625 -4.458 1.542 1.00 0.00 C ATOM 82 CD1 ILE A 7 9.074 -6.795 1.469 1.00 0.00 C ATOM 0 H ILE A 7 9.846 -5.515 -2.127 1.00 0.00 H new ATOM 0 HA ILE A 7 8.198 -4.695 0.037 1.00 0.00 H new ATOM 0 HB ILE A 7 11.210 -4.933 -0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.680 -6.985 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.004 -7.101 0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.495 -4.940 1.988 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.820 -3.392 1.427 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.759 -4.601 2.189 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.882 -7.862 1.583 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.486 -6.399 2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.141 -6.281 1.238 1.00 0.00 H new ATOM 94 N VAL A 8 10.041 -2.267 -1.158 1.00 0.00 N ATOM 95 CA VAL A 8 10.191 -0.786 -1.091 1.00 0.00 C ATOM 96 C VAL A 8 8.833 -0.110 -1.294 1.00 0.00 C ATOM 97 O VAL A 8 8.407 0.702 -0.497 1.00 0.00 O ATOM 98 CB VAL A 8 11.141 -0.431 -2.234 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.175 1.088 -2.415 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.549 -0.936 -1.903 1.00 0.00 C ATOM 0 H VAL A 8 10.601 -2.728 -1.875 1.00 0.00 H new ATOM 0 HA VAL A 8 10.573 -0.453 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 8 10.793 -0.900 -3.154 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.852 1.342 -3.230 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.174 1.449 -2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.523 1.556 -1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.227 -0.683 -2.718 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.897 -0.467 -0.983 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.526 -2.018 -1.773 1.00 0.00 H new ATOM 110 N ALA A 9 8.147 -0.440 -2.354 1.00 0.00 N ATOM 111 CA ALA A 9 6.816 0.184 -2.601 1.00 0.00 C ATOM 112 C ALA A 9 5.980 0.160 -1.319 1.00 0.00 C ATOM 113 O ALA A 9 5.245 1.081 -1.027 1.00 0.00 O ATOM 114 CB ALA A 9 6.164 -0.683 -3.679 1.00 0.00 C ATOM 0 H ALA A 9 8.450 -1.113 -3.058 1.00 0.00 H new ATOM 0 HA ALA A 9 6.899 1.226 -2.911 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.177 -0.287 -3.917 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.783 -0.676 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.066 -1.705 -3.314 1.00 0.00 H new ATOM 120 N ARG A 10 6.089 -0.891 -0.553 1.00 0.00 N ATOM 121 CA ARG A 10 5.300 -0.978 0.711 1.00 0.00 C ATOM 122 C ARG A 10 5.749 0.107 1.694 1.00 0.00 C ATOM 123 O ARG A 10 4.942 0.814 2.264 1.00 0.00 O ATOM 124 CB ARG A 10 5.606 -2.368 1.269 1.00 0.00 C ATOM 125 CG ARG A 10 5.027 -2.492 2.679 1.00 0.00 C ATOM 126 CD ARG A 10 3.528 -2.776 2.592 1.00 0.00 C ATOM 127 NE ARG A 10 3.403 -4.236 2.847 1.00 0.00 N ATOM 128 CZ ARG A 10 2.300 -4.720 3.346 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.170 -4.544 2.718 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.325 -5.378 4.472 1.00 0.00 N ATOM 0 H ARG A 10 6.689 -1.693 -0.746 1.00 0.00 H new ATOM 0 HA ARG A 10 4.233 -0.829 0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.179 -3.133 0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.683 -2.533 1.291 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.529 -3.294 3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.202 -1.572 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.972 -2.197 3.329 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.131 -2.510 1.612 1.00 0.00 H new ATOM 0 HE ARG A 10 4.181 -4.859 2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.150 -4.028 1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.306 -4.922 3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.208 -5.514 4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.461 -5.756 4.861 1.00 0.00 H new ATOM 144 N SER A 11 7.032 0.243 1.901 1.00 0.00 N ATOM 145 CA SER A 11 7.529 1.280 2.851 1.00 0.00 C ATOM 146 C SER A 11 6.944 2.649 2.492 1.00 0.00 C ATOM 147 O SER A 11 6.192 3.232 3.248 1.00 0.00 O ATOM 148 CB SER A 11 9.047 1.282 2.677 1.00 0.00 C ATOM 149 OG SER A 11 9.646 0.593 3.766 1.00 0.00 O ATOM 0 H SER A 11 7.756 -0.319 1.454 1.00 0.00 H new ATOM 0 HA SER A 11 7.238 1.071 3.880 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.317 0.803 1.736 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.418 2.306 2.631 1.00 0.00 H new ATOM 0 HG SER A 11 10.620 0.591 3.656 1.00 0.00 H new ATOM 155 N ASN A 12 7.284 3.166 1.344 1.00 0.00 N ATOM 156 CA ASN A 12 6.746 4.496 0.940 1.00 0.00 C ATOM 157 C ASN A 12 5.254 4.586 1.271 1.00 0.00 C ATOM 158 O ASN A 12 4.774 5.595 1.748 1.00 0.00 O ATOM 159 CB ASN A 12 6.967 4.568 -0.571 1.00 0.00 C ATOM 160 CG ASN A 12 8.462 4.714 -0.861 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.087 5.660 -0.425 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.065 3.810 -1.583 1.00 0.00 N ATOM 0 H ASN A 12 7.910 2.726 0.669 1.00 0.00 H new ATOM 0 HA ASN A 12 7.236 5.317 1.463 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.579 3.669 -1.049 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.420 5.413 -0.990 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.062 3.897 -1.782 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.540 3.016 -1.949 1.00 0.00 H new ATOM 169 N PHE A 13 4.516 3.538 1.024 1.00 0.00 N ATOM 170 CA PHE A 13 3.056 3.567 1.327 1.00 0.00 C ATOM 171 C PHE A 13 2.835 3.770 2.829 1.00 0.00 C ATOM 172 O PHE A 13 1.932 4.468 3.245 1.00 0.00 O ATOM 173 CB PHE A 13 2.532 2.201 0.883 1.00 0.00 C ATOM 174 CG PHE A 13 1.178 1.953 1.504 1.00 0.00 C ATOM 175 CD1 PHE A 13 1.050 1.044 2.559 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.053 2.637 1.027 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.204 0.816 3.139 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.201 2.409 1.607 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.329 1.498 2.663 1.00 0.00 C ATOM 0 H PHE A 13 4.860 2.664 0.626 1.00 0.00 H new ATOM 0 HA PHE A 13 2.542 4.382 0.818 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.457 2.164 -0.204 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.229 1.418 1.181 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.919 0.518 2.927 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.152 3.340 0.213 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.303 0.114 3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.069 2.936 1.240 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.296 1.322 3.110 1.00 0.00 H new ATOM 189 N ASN A 14 3.655 3.167 3.646 1.00 0.00 N ATOM 190 CA ASN A 14 3.493 3.326 5.119 1.00 0.00 C ATOM 191 C ASN A 14 3.800 4.770 5.519 1.00 0.00 C ATOM 192 O ASN A 14 3.224 5.307 6.445 1.00 0.00 O ATOM 193 CB ASN A 14 4.515 2.370 5.737 1.00 0.00 C ATOM 194 CG ASN A 14 3.914 0.966 5.825 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.560 0.510 6.893 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.783 0.257 4.737 1.00 0.00 N ATOM 0 H ASN A 14 4.430 2.571 3.357 1.00 0.00 H new ATOM 0 HA ASN A 14 2.479 3.106 5.454 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.422 2.351 5.133 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.800 2.718 6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.383 -0.680 4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.080 0.640 3.840 1.00 0.00 H new ATOM 203 N VAL A 15 4.703 5.399 4.822 1.00 0.00 N ATOM 204 CA VAL A 15 5.055 6.808 5.148 1.00 0.00 C ATOM 205 C VAL A 15 3.904 7.737 4.737 1.00 0.00 C ATOM 206 O VAL A 15 3.424 8.533 5.518 1.00 0.00 O ATOM 207 CB VAL A 15 6.342 7.072 4.341 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.123 8.151 3.273 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.450 7.524 5.295 1.00 0.00 C ATOM 0 H VAL A 15 5.215 4.996 4.037 1.00 0.00 H new ATOM 0 HA VAL A 15 5.215 6.987 6.211 1.00 0.00 H new ATOM 0 HB VAL A 15 6.625 6.148 3.838 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.050 8.312 2.723 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.343 7.827 2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.820 9.082 3.753 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.363 7.712 4.730 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.143 8.438 5.803 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.635 6.744 6.033 1.00 0.00 H new ATOM 219 N CYS A 16 3.466 7.637 3.515 1.00 0.00 N ATOM 220 CA CYS A 16 2.352 8.510 3.048 1.00 0.00 C ATOM 221 C CYS A 16 1.141 8.374 3.976 1.00 0.00 C ATOM 222 O CYS A 16 0.356 9.289 4.123 1.00 0.00 O ATOM 223 CB CYS A 16 2.009 8.005 1.648 1.00 0.00 C ATOM 224 SG CYS A 16 0.612 8.953 0.998 1.00 0.00 S ATOM 0 H CYS A 16 3.831 6.988 2.817 1.00 0.00 H new ATOM 0 HA CYS A 16 2.633 9.563 3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.872 8.109 0.990 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.760 6.944 1.682 1.00 0.00 H new ATOM 229 N ARG A 17 0.980 7.238 4.599 1.00 0.00 N ATOM 230 CA ARG A 17 -0.184 7.050 5.515 1.00 0.00 C ATOM 231 C ARG A 17 0.140 7.613 6.901 1.00 0.00 C ATOM 232 O ARG A 17 -0.728 7.770 7.737 1.00 0.00 O ATOM 233 CB ARG A 17 -0.396 5.537 5.587 1.00 0.00 C ATOM 234 CG ARG A 17 -1.666 5.238 6.388 1.00 0.00 C ATOM 235 CD ARG A 17 -2.172 3.836 6.042 1.00 0.00 C ATOM 236 NE ARG A 17 -2.009 3.049 7.296 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.034 2.838 8.074 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.937 1.956 7.740 1.00 0.00 N ATOM 239 NH2 ARG A 17 -3.157 3.507 9.189 1.00 0.00 N ATOM 0 H ARG A 17 1.601 6.434 4.514 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.075 7.568 5.161 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.481 5.123 4.582 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.464 5.060 6.057 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.460 5.308 7.456 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.433 5.979 6.162 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.214 3.860 5.723 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.598 3.400 5.224 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.094 2.674 7.547 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.841 1.432 6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.739 1.791 8.349 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.451 4.195 9.452 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.959 3.342 9.797 1.00 0.00 H new ATOM 253 N LEU A 18 1.385 7.916 7.149 1.00 0.00 N ATOM 254 CA LEU A 18 1.768 8.470 8.479 1.00 0.00 C ATOM 255 C LEU A 18 1.013 9.775 8.754 1.00 0.00 C ATOM 256 O LEU A 18 0.441 9.944 9.813 1.00 0.00 O ATOM 257 CB LEU A 18 3.272 8.729 8.382 1.00 0.00 C ATOM 258 CG LEU A 18 3.949 8.291 9.680 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.675 6.965 9.453 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.960 9.356 10.111 1.00 0.00 C ATOM 0 H LEU A 18 2.154 7.804 6.488 1.00 0.00 H new ATOM 0 HA LEU A 18 1.522 7.789 9.294 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.692 8.182 7.538 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.459 9.788 8.201 1.00 0.00 H new ATOM 0 HG LEU A 18 3.196 8.166 10.458 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.158 6.652 10.378 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.957 6.205 9.143 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.428 7.091 8.675 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.444 9.045 11.037 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.713 9.480 9.332 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.445 10.303 10.271 1.00 0.00 H new ATOM 272 N PRO A 19 1.035 10.660 7.791 1.00 0.00 N ATOM 273 CA PRO A 19 0.343 11.959 7.945 1.00 0.00 C ATOM 274 C PRO A 19 -1.171 11.769 7.808 1.00 0.00 C ATOM 275 O PRO A 19 -1.693 10.696 8.039 1.00 0.00 O ATOM 276 CB PRO A 19 0.903 12.801 6.800 1.00 0.00 C ATOM 277 CG PRO A 19 1.347 11.815 5.769 1.00 0.00 C ATOM 278 CD PRO A 19 1.697 10.537 6.487 1.00 0.00 C ATOM 0 HA PRO A 19 0.502 12.424 8.918 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.145 13.475 6.400 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.735 13.420 7.137 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.556 11.641 5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.209 12.195 5.221 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.341 9.664 5.941 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.776 10.426 6.598 1.00 0.00 H new ATOM 286 N GLY A 20 -1.878 12.799 7.442 1.00 0.00 N ATOM 287 CA GLY A 20 -3.357 12.676 7.299 1.00 0.00 C ATOM 288 C GLY A 20 -3.719 12.449 5.830 1.00 0.00 C ATOM 289 O GLY A 20 -4.298 13.301 5.185 1.00 0.00 O ATOM 0 H GLY A 20 -1.497 13.722 7.235 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.722 11.847 7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.843 13.579 7.667 1.00 0.00 H new ATOM 293 N THR A 21 -3.388 11.305 5.296 1.00 0.00 N ATOM 294 CA THR A 21 -3.721 11.024 3.870 1.00 0.00 C ATOM 295 C THR A 21 -4.408 9.662 3.748 1.00 0.00 C ATOM 296 O THR A 21 -4.096 8.741 4.478 1.00 0.00 O ATOM 297 CB THR A 21 -2.377 11.015 3.140 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.486 11.917 3.779 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.583 11.443 1.686 1.00 0.00 C ATOM 0 H THR A 21 -2.902 10.553 5.785 1.00 0.00 H new ATOM 0 HA THR A 21 -4.404 11.764 3.452 1.00 0.00 H new ATOM 0 HB THR A 21 -1.956 10.010 3.165 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.685 12.032 3.226 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.625 11.437 1.166 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.267 10.750 1.196 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.004 12.448 1.659 1.00 0.00 H new ATOM 307 N PRO A 22 -5.327 9.581 2.827 1.00 0.00 N ATOM 308 CA PRO A 22 -6.073 8.319 2.603 1.00 0.00 C ATOM 309 C PRO A 22 -5.182 7.283 1.911 1.00 0.00 C ATOM 310 O PRO A 22 -4.483 7.584 0.964 1.00 0.00 O ATOM 311 CB PRO A 22 -7.223 8.740 1.693 1.00 0.00 C ATOM 312 CG PRO A 22 -6.736 9.969 0.992 1.00 0.00 C ATOM 313 CD PRO A 22 -5.754 10.648 1.913 1.00 0.00 C ATOM 0 HA PRO A 22 -6.414 7.854 3.528 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.471 7.953 0.981 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.126 8.946 2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.260 9.709 0.046 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.568 10.634 0.759 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.910 11.062 1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.218 11.474 2.453 1.00 0.00 H new ATOM 321 N GLU A 23 -5.207 6.064 2.376 1.00 0.00 N ATOM 322 CA GLU A 23 -4.364 5.008 1.744 1.00 0.00 C ATOM 323 C GLU A 23 -4.438 5.120 0.220 1.00 0.00 C ATOM 324 O GLU A 23 -3.436 5.078 -0.467 1.00 0.00 O ATOM 325 CB GLU A 23 -4.971 3.686 2.215 1.00 0.00 C ATOM 326 CG GLU A 23 -4.396 3.321 3.584 1.00 0.00 C ATOM 327 CD GLU A 23 -5.349 2.364 4.301 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.444 2.164 3.801 1.00 0.00 O ATOM 329 OE2 GLU A 23 -4.968 1.847 5.339 1.00 0.00 O ATOM 0 H GLU A 23 -5.774 5.753 3.165 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.313 5.095 2.019 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.056 3.773 2.276 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.754 2.897 1.495 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.417 2.856 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.251 4.221 4.181 1.00 0.00 H new ATOM 336 N ALA A 24 -5.620 5.263 -0.315 1.00 0.00 N ATOM 337 CA ALA A 24 -5.763 5.379 -1.795 1.00 0.00 C ATOM 338 C ALA A 24 -4.683 6.304 -2.365 1.00 0.00 C ATOM 339 O ALA A 24 -3.830 5.885 -3.121 1.00 0.00 O ATOM 340 CB ALA A 24 -7.152 5.983 -2.008 1.00 0.00 C ATOM 0 H ALA A 24 -6.494 5.305 0.209 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.651 4.418 -2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.337 6.102 -3.076 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.906 5.322 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.204 6.956 -1.520 1.00 0.00 H new ATOM 346 N LEU A 25 -4.717 7.560 -2.010 1.00 0.00 N ATOM 347 CA LEU A 25 -3.697 8.513 -2.532 1.00 0.00 C ATOM 348 C LEU A 25 -2.286 7.950 -2.332 1.00 0.00 C ATOM 349 O LEU A 25 -1.396 8.183 -3.126 1.00 0.00 O ATOM 350 CB LEU A 25 -3.887 9.788 -1.708 1.00 0.00 C ATOM 351 CG LEU A 25 -3.683 11.014 -2.600 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.562 12.267 -1.729 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.403 10.839 -3.422 1.00 0.00 C ATOM 0 H LEU A 25 -5.408 7.967 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.815 8.695 -3.600 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.886 9.805 -1.272 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.178 9.807 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.535 11.120 -3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.417 13.140 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.473 12.392 -1.143 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.710 12.162 -1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.257 11.712 -4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.551 10.732 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.489 9.948 -4.044 1.00 0.00 H new ATOM 365 N CYS A 26 -2.074 7.212 -1.277 1.00 0.00 N ATOM 366 CA CYS A 26 -0.719 6.639 -1.030 1.00 0.00 C ATOM 367 C CYS A 26 -0.514 5.382 -1.879 1.00 0.00 C ATOM 368 O CYS A 26 0.444 5.271 -2.617 1.00 0.00 O ATOM 369 CB CYS A 26 -0.702 6.296 0.459 1.00 0.00 C ATOM 370 SG CYS A 26 -0.991 7.801 1.419 1.00 0.00 S ATOM 0 H CYS A 26 -2.778 6.981 -0.576 1.00 0.00 H new ATOM 0 HA CYS A 26 0.080 7.331 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.469 5.555 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.257 5.855 0.732 1.00 0.00 H new ATOM 375 N ALA A 27 -1.409 4.437 -1.785 1.00 0.00 N ATOM 376 CA ALA A 27 -1.261 3.194 -2.596 1.00 0.00 C ATOM 377 C ALA A 27 -1.198 3.552 -4.084 1.00 0.00 C ATOM 378 O ALA A 27 -0.792 2.758 -4.908 1.00 0.00 O ATOM 379 CB ALA A 27 -2.512 2.369 -2.295 1.00 0.00 C ATOM 0 H ALA A 27 -2.233 4.471 -1.185 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.350 2.646 -2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.476 1.436 -2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.555 2.149 -1.228 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.398 2.933 -2.585 1.00 0.00 H new ATOM 385 N THR A 28 -1.597 4.745 -4.429 1.00 0.00 N ATOM 386 CA THR A 28 -1.562 5.163 -5.859 1.00 0.00 C ATOM 387 C THR A 28 -0.137 5.560 -6.260 1.00 0.00 C ATOM 388 O THR A 28 0.452 4.978 -7.149 1.00 0.00 O ATOM 389 CB THR A 28 -2.498 6.368 -5.941 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.825 5.958 -5.641 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.451 6.959 -7.352 1.00 0.00 C ATOM 0 H THR A 28 -1.947 5.450 -3.780 1.00 0.00 H new ATOM 0 HA THR A 28 -1.869 4.362 -6.532 1.00 0.00 H new ATOM 0 HB THR A 28 -2.180 7.124 -5.222 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.844 5.533 -4.758 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.119 7.818 -7.409 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.433 7.275 -7.580 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.767 6.205 -8.073 1.00 0.00 H new ATOM 399 N TYR A 29 0.418 6.550 -5.613 1.00 0.00 N ATOM 400 CA TYR A 29 1.803 6.984 -5.963 1.00 0.00 C ATOM 401 C TYR A 29 2.814 5.891 -5.606 1.00 0.00 C ATOM 402 O TYR A 29 3.939 5.903 -6.063 1.00 0.00 O ATOM 403 CB TYR A 29 2.050 8.239 -5.123 1.00 0.00 C ATOM 404 CG TYR A 29 3.027 9.139 -5.842 1.00 0.00 C ATOM 405 CD1 TYR A 29 2.669 9.730 -7.059 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.293 9.382 -5.292 1.00 0.00 C ATOM 407 CE1 TYR A 29 3.574 10.562 -7.728 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.198 10.216 -5.960 1.00 0.00 C ATOM 409 CZ TYR A 29 4.838 10.805 -7.178 1.00 0.00 C ATOM 410 OH TYR A 29 5.731 11.625 -7.838 1.00 0.00 O ATOM 0 H TYR A 29 -0.025 7.076 -4.860 1.00 0.00 H new ATOM 0 HA TYR A 29 1.914 7.178 -7.030 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.111 8.766 -4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.444 7.964 -4.145 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.693 9.544 -7.482 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.571 8.926 -4.353 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.297 11.016 -8.668 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.173 10.405 -5.536 1.00 0.00 H new ATOM 0 HH TYR A 29 6.561 11.689 -7.320 1.00 0.00 H new ATOM 420 N THR A 30 2.422 4.946 -4.795 1.00 0.00 N ATOM 421 CA THR A 30 3.363 3.855 -4.412 1.00 0.00 C ATOM 422 C THR A 30 3.202 2.664 -5.361 1.00 0.00 C ATOM 423 O THR A 30 4.163 2.028 -5.745 1.00 0.00 O ATOM 424 CB THR A 30 2.960 3.464 -2.991 1.00 0.00 C ATOM 425 OG1 THR A 30 1.558 3.243 -2.944 1.00 0.00 O ATOM 426 CG2 THR A 30 3.335 4.590 -2.026 1.00 0.00 C ATOM 0 H THR A 30 1.492 4.882 -4.382 1.00 0.00 H new ATOM 0 HA THR A 30 4.405 4.170 -4.468 1.00 0.00 H new ATOM 0 HB THR A 30 3.482 2.552 -2.701 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.096 4.099 -2.822 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.048 4.311 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.411 4.759 -2.065 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.814 5.503 -2.313 1.00 0.00 H new ATOM 434 N GLY A 31 1.992 2.360 -5.743 1.00 0.00 N ATOM 435 CA GLY A 31 1.768 1.214 -6.667 1.00 0.00 C ATOM 436 C GLY A 31 1.162 0.039 -5.897 1.00 0.00 C ATOM 437 O GLY A 31 1.197 -1.091 -6.342 1.00 0.00 O ATOM 0 H GLY A 31 1.149 2.856 -5.455 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.102 1.512 -7.477 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.711 0.914 -7.124 1.00 0.00 H new ATOM 441 N CYS A 32 0.603 0.294 -4.744 1.00 0.00 N ATOM 442 CA CYS A 32 -0.007 -0.815 -3.954 1.00 0.00 C ATOM 443 C CYS A 32 -1.478 -0.988 -4.339 1.00 0.00 C ATOM 444 O CYS A 32 -2.058 -0.152 -5.002 1.00 0.00 O ATOM 445 CB CYS A 32 0.114 -0.385 -2.491 1.00 0.00 C ATOM 446 SG CYS A 32 1.857 -0.148 -2.060 1.00 0.00 S ATOM 0 H CYS A 32 0.542 1.218 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 32 0.488 -1.769 -4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.439 0.540 -2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.330 -1.140 -1.843 1.00 0.00 H new ATOM 451 N ILE A 33 -2.086 -2.067 -3.926 1.00 0.00 N ATOM 452 CA ILE A 33 -3.519 -2.292 -4.269 1.00 0.00 C ATOM 453 C ILE A 33 -4.373 -2.289 -2.998 1.00 0.00 C ATOM 454 O ILE A 33 -3.908 -2.618 -1.926 1.00 0.00 O ATOM 455 CB ILE A 33 -3.555 -3.665 -4.938 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.808 -4.677 -4.067 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.886 -3.582 -6.310 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.643 -5.951 -3.934 1.00 0.00 C ATOM 0 H ILE A 33 -1.653 -2.802 -3.366 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.916 -1.513 -4.919 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.591 -3.983 -5.058 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.840 -4.909 -4.510 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.614 -4.252 -3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.912 -4.562 -6.787 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.418 -2.862 -6.931 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.850 -3.263 -6.191 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.111 -6.672 -3.313 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.601 -5.712 -3.472 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.814 -6.379 -4.922 1.00 0.00 H new ATOM 470 N ILE A 34 -5.619 -1.918 -3.111 1.00 0.00 N ATOM 471 CA ILE A 34 -6.504 -1.889 -1.910 1.00 0.00 C ATOM 472 C ILE A 34 -7.679 -2.853 -2.093 1.00 0.00 C ATOM 473 O ILE A 34 -8.445 -2.742 -3.031 1.00 0.00 O ATOM 474 CB ILE A 34 -6.999 -0.446 -1.827 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.802 0.491 -1.657 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.939 -0.294 -0.631 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.248 1.938 -1.880 1.00 0.00 C ATOM 0 H ILE A 34 -6.064 -1.633 -3.984 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.984 -2.197 -1.003 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.535 -0.193 -2.742 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.379 0.380 -0.659 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.018 0.228 -2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.291 0.736 -0.573 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.791 -0.963 -0.751 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.406 -0.547 0.285 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.394 2.605 -1.759 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.650 2.044 -2.887 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.017 2.198 -1.153 1.00 0.00 H new ATOM 489 N ILE A 35 -7.829 -3.799 -1.206 1.00 0.00 N ATOM 490 CA ILE A 35 -8.957 -4.768 -1.333 1.00 0.00 C ATOM 491 C ILE A 35 -9.894 -4.658 -0.127 1.00 0.00 C ATOM 492 O ILE A 35 -9.500 -4.202 0.929 1.00 0.00 O ATOM 493 CB ILE A 35 -8.294 -6.144 -1.373 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.234 -6.230 -0.272 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.629 -6.349 -2.736 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.045 -7.690 0.142 1.00 0.00 C ATOM 0 H ILE A 35 -7.221 -3.943 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.562 -4.580 -2.220 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.047 -6.916 -1.215 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.290 -5.817 -0.628 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.539 -5.634 0.588 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.156 -7.330 -2.766 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.382 -6.285 -3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.875 -5.578 -2.893 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.290 -7.751 0.926 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.989 -8.087 0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.721 -8.274 -0.720 1.00 0.00 H new ATOM 508 N PRO A 36 -11.112 -5.083 -0.332 1.00 0.00 N ATOM 509 CA PRO A 36 -12.131 -5.035 0.743 1.00 0.00 C ATOM 510 C PRO A 36 -11.909 -6.173 1.746 1.00 0.00 C ATOM 511 O PRO A 36 -12.471 -6.181 2.823 1.00 0.00 O ATOM 512 CB PRO A 36 -13.447 -5.219 -0.005 1.00 0.00 C ATOM 513 CG PRO A 36 -13.091 -5.948 -1.263 1.00 0.00 C ATOM 514 CD PRO A 36 -11.648 -5.641 -1.578 1.00 0.00 C ATOM 0 HA PRO A 36 -12.099 -4.112 1.322 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.161 -5.788 0.590 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.911 -4.258 -0.226 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.235 -7.021 -1.137 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.737 -5.634 -2.083 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.107 -6.539 -1.876 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.563 -4.930 -2.400 1.00 0.00 H new ATOM 553 N CYS A 40 -4.416 -11.280 1.580 1.00 0.00 N ATOM 554 CA CYS A 40 -3.623 -10.754 0.432 1.00 0.00 C ATOM 555 C CYS A 40 -3.150 -11.905 -0.460 1.00 0.00 C ATOM 556 O CYS A 40 -2.697 -12.922 0.026 1.00 0.00 O ATOM 557 CB CYS A 40 -2.428 -10.045 1.072 1.00 0.00 C ATOM 558 SG CYS A 40 -1.589 -9.033 -0.172 1.00 0.00 S ATOM 0 HA CYS A 40 -4.206 -10.085 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.763 -9.419 1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.736 -10.778 1.487 1.00 0.00 H new ATOM 563 N PRO A 41 -3.271 -11.701 -1.744 1.00 0.00 N ATOM 564 CA PRO A 41 -2.851 -12.733 -2.724 1.00 0.00 C ATOM 565 C PRO A 41 -1.323 -12.812 -2.795 1.00 0.00 C ATOM 566 O PRO A 41 -0.643 -11.808 -2.880 1.00 0.00 O ATOM 567 CB PRO A 41 -3.433 -12.231 -4.042 1.00 0.00 C ATOM 568 CG PRO A 41 -3.577 -10.752 -3.865 1.00 0.00 C ATOM 569 CD PRO A 41 -3.807 -10.502 -2.398 1.00 0.00 C ATOM 0 HA PRO A 41 -3.194 -13.735 -2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.775 -12.466 -4.879 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.395 -12.699 -4.252 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.681 -10.234 -4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.411 -10.373 -4.456 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.294 -9.601 -2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.866 -10.367 -2.178 1.00 0.00 H new ATOM 577 N GLY A 42 -0.778 -13.997 -2.759 1.00 0.00 N ATOM 578 CA GLY A 42 0.705 -14.142 -2.821 1.00 0.00 C ATOM 579 C GLY A 42 1.251 -13.356 -4.015 1.00 0.00 C ATOM 580 O GLY A 42 2.255 -12.678 -3.915 1.00 0.00 O ATOM 0 H GLY A 42 -1.296 -14.873 -2.689 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.155 -13.778 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.974 -15.194 -2.913 1.00 0.00 H new ATOM 584 N ASP A 43 0.601 -13.440 -5.142 1.00 0.00 N ATOM 585 CA ASP A 43 1.087 -12.694 -6.338 1.00 0.00 C ATOM 586 C ASP A 43 1.352 -11.230 -5.975 1.00 0.00 C ATOM 587 O ASP A 43 2.117 -10.546 -6.626 1.00 0.00 O ATOM 588 CB ASP A 43 -0.046 -12.799 -7.360 1.00 0.00 C ATOM 589 CG ASP A 43 0.259 -11.896 -8.556 1.00 0.00 C ATOM 590 OD1 ASP A 43 0.302 -10.692 -8.368 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.444 -12.424 -9.641 1.00 0.00 O ATOM 0 H ASP A 43 -0.244 -13.992 -5.287 1.00 0.00 H new ATOM 0 HA ASP A 43 2.022 -13.099 -6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.158 -13.832 -7.690 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.991 -12.507 -6.902 1.00 0.00 H new ATOM 596 N TYR A 44 0.728 -10.747 -4.936 1.00 0.00 N ATOM 597 CA TYR A 44 0.944 -9.331 -4.524 1.00 0.00 C ATOM 598 C TYR A 44 0.876 -9.215 -2.999 1.00 0.00 C ATOM 599 O TYR A 44 0.058 -8.500 -2.456 1.00 0.00 O ATOM 600 CB TYR A 44 -0.198 -8.550 -5.174 1.00 0.00 C ATOM 601 CG TYR A 44 0.369 -7.436 -6.021 1.00 0.00 C ATOM 602 CD1 TYR A 44 1.019 -7.733 -7.225 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.247 -6.106 -5.601 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.548 -6.700 -8.008 1.00 0.00 C ATOM 605 CE2 TYR A 44 0.774 -5.073 -6.385 1.00 0.00 C ATOM 606 CZ TYR A 44 1.425 -5.371 -7.588 1.00 0.00 C ATOM 607 OH TYR A 44 1.947 -4.353 -8.361 1.00 0.00 O ATOM 0 H TYR A 44 0.077 -11.273 -4.353 1.00 0.00 H new ATOM 0 HA TYR A 44 1.919 -8.953 -4.831 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.804 -9.216 -5.789 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.854 -8.139 -4.407 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.112 -8.759 -7.550 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.254 -5.877 -4.672 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.051 -6.929 -8.936 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.678 -4.047 -6.062 1.00 0.00 H new ATOM 0 HH TYR A 44 1.993 -3.530 -7.831 1.00 0.00 H new ATOM 617 N ALA A 45 1.729 -9.917 -2.304 1.00 0.00 N ATOM 618 CA ALA A 45 1.710 -9.850 -0.815 1.00 0.00 C ATOM 619 C ALA A 45 3.073 -9.394 -0.288 1.00 0.00 C ATOM 620 O ALA A 45 3.931 -10.197 0.020 1.00 0.00 O ATOM 621 CB ALA A 45 1.413 -11.280 -0.361 1.00 0.00 C ATOM 0 H ALA A 45 2.437 -10.533 -2.702 1.00 0.00 H new ATOM 0 HA ALA A 45 0.972 -9.140 -0.442 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.382 -11.317 0.728 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.450 -11.597 -0.763 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.195 -11.947 -0.724 1.00 0.00 H new ATOM 627 N ASN A 46 3.278 -8.110 -0.179 1.00 0.00 N ATOM 628 CA ASN A 46 4.584 -7.606 0.330 1.00 0.00 C ATOM 629 C ASN A 46 4.470 -6.130 0.717 1.00 0.00 C ATOM 630 O ASN A 46 5.352 -5.648 1.407 1.00 0.00 O ATOM 631 CB ASN A 46 5.556 -7.782 -0.836 1.00 0.00 C ATOM 632 CG ASN A 46 6.700 -8.707 -0.416 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.655 -9.306 0.641 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.730 -8.851 -1.204 1.00 0.00 N ATOM 635 OXT ASN A 46 3.501 -5.507 0.315 1.00 0.00 O ATOM 0 H ASN A 46 2.598 -7.389 -0.420 1.00 0.00 H new ATOM 0 HA ASN A 46 4.914 -8.141 1.221 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.035 -8.200 -1.697 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.952 -6.814 -1.142 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.497 -9.466 -0.933 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.768 -8.349 -2.091 1.00 0.00 H new