USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 5 THR OG1 : rot -170:sc= 1.21 USER MOD Single : A 6 ASN : amide:sc= 1.54 K(o=1.5,f=-6.5!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -144:sc= 1.95 (180deg=-2.19!) USER MOD Single : A 15 LYS NZ :NH3+ -131:sc= -0.302 (180deg=-4.68!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0.736 USER MOD Single : A 18 SER OG : rot 73:sc= 1.29 USER MOD Single : A 22 THR OG1 : rot 127:sc= 1.21 USER MOD Single : A 29 SER OG : rot 88:sc= 1.25 USER MOD Single : A 33 ASN : amide:sc= -2.05! C(o=-2!,f=-4.3!) USER MOD Single : A 35 LYS NZ :NH3+ 138:sc= 0.193 (180deg=-2.74!) USER MOD Single : A 40 ASN : amide:sc= -0.0722 K(o=-0.072,f=-3!) USER MOD Single : A 47 TYR OH : rot -101:sc= 0.158 USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 2 0.861 10.209 6.704 1.00 0.00 N ATOM 15 CA ARG A 2 1.881 9.468 5.981 1.00 0.00 C ATOM 16 C ARG A 2 2.130 8.118 6.645 1.00 0.00 C ATOM 17 O ARG A 2 2.079 8.000 7.869 1.00 0.00 O ATOM 18 CB ARG A 2 3.188 10.267 5.888 1.00 0.00 C ATOM 19 CG ARG A 2 3.925 10.425 7.208 1.00 0.00 C ATOM 20 CD ARG A 2 5.284 11.072 7.000 1.00 0.00 C ATOM 21 NE ARG A 2 6.080 10.358 5.995 1.00 0.00 N ATOM 22 CZ ARG A 2 7.320 10.697 5.639 1.00 0.00 C ATOM 23 NH1 ARG A 2 7.927 11.726 6.226 1.00 0.00 N ATOM 24 NH2 ARG A 2 7.954 10.003 4.697 1.00 0.00 N ATOM 0 HA ARG A 2 1.517 9.299 4.967 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.849 9.776 5.174 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.966 11.257 5.489 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.330 11.032 7.890 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.051 9.449 7.677 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.149 12.108 6.688 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.826 11.092 7.946 1.00 0.00 H new ATOM 0 HE ARG A 2 5.657 9.550 5.539 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.444 12.258 6.950 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.875 11.983 5.952 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.492 9.213 4.248 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.902 10.262 4.424 1.00 0.00 H new ATOM 37 N ILE A 3 2.408 7.108 5.836 1.00 0.00 N ATOM 38 CA ILE A 3 2.669 5.771 6.346 1.00 0.00 C ATOM 39 C ILE A 3 3.648 5.032 5.444 1.00 0.00 C ATOM 40 O ILE A 3 3.512 5.037 4.221 1.00 0.00 O ATOM 41 CB ILE A 3 1.366 4.951 6.497 1.00 0.00 C ATOM 42 CG1 ILE A 3 1.678 3.492 6.859 1.00 0.00 C ATOM 43 CG2 ILE A 3 0.524 5.029 5.229 1.00 0.00 C ATOM 44 CD1 ILE A 3 0.446 2.639 7.078 1.00 0.00 C ATOM 0 H ILE A 3 2.459 7.189 4.820 1.00 0.00 H new ATOM 0 HA ILE A 3 3.112 5.884 7.335 1.00 0.00 H new ATOM 0 HB ILE A 3 0.787 5.385 7.312 1.00 0.00 H new ATOM 0 HG12 ILE A 3 2.277 3.050 6.063 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.286 3.474 7.763 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.387 4.444 5.360 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.262 6.068 5.029 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.093 4.630 4.389 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.747 1.622 7.330 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.144 3.055 7.894 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.153 2.625 6.168 1.00 0.00 H new ATOM 56 N ALA A 4 4.635 4.408 6.063 1.00 0.00 N ATOM 57 CA ALA A 4 5.650 3.663 5.336 1.00 0.00 C ATOM 58 C ALA A 4 5.298 2.182 5.277 1.00 0.00 C ATOM 59 O ALA A 4 4.996 1.566 6.299 1.00 0.00 O ATOM 60 CB ALA A 4 7.013 3.862 5.980 1.00 0.00 C ATOM 0 H ALA A 4 4.756 4.403 7.076 1.00 0.00 H new ATOM 0 HA ALA A 4 5.688 4.043 4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 4 7.763 3.298 5.425 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.271 4.921 5.966 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.983 3.509 7.011 1.00 0.00 H new ATOM 66 N THR A 5 5.343 1.625 4.075 1.00 0.00 N ATOM 67 CA THR A 5 5.036 0.220 3.846 1.00 0.00 C ATOM 68 C THR A 5 5.234 -0.091 2.367 1.00 0.00 C ATOM 69 O THR A 5 5.996 0.591 1.691 1.00 0.00 O ATOM 70 CB THR A 5 3.588 -0.127 4.301 1.00 0.00 C ATOM 71 OG1 THR A 5 3.346 -1.536 4.180 1.00 0.00 O ATOM 72 CG2 THR A 5 2.547 0.643 3.496 1.00 0.00 C ATOM 0 H THR A 5 5.594 2.136 3.229 1.00 0.00 H new ATOM 0 HA THR A 5 5.710 -0.395 4.442 1.00 0.00 H new ATOM 0 HB THR A 5 3.497 0.167 5.347 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.394 -1.718 4.322 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.549 0.375 3.842 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.702 1.714 3.630 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.645 0.392 2.440 1.00 0.00 H new ATOM 80 N ASN A 6 4.545 -1.097 1.876 1.00 0.00 N ATOM 81 CA ASN A 6 4.625 -1.487 0.474 1.00 0.00 C ATOM 82 C ASN A 6 3.283 -2.054 0.031 1.00 0.00 C ATOM 83 O ASN A 6 2.383 -2.218 0.853 1.00 0.00 O ATOM 84 CB ASN A 6 5.767 -2.490 0.231 1.00 0.00 C ATOM 85 CG ASN A 6 5.646 -3.765 1.050 1.00 0.00 C ATOM 86 OD1 ASN A 6 4.717 -4.553 0.871 1.00 0.00 O ATOM 87 ND2 ASN A 6 6.597 -3.985 1.948 1.00 0.00 N ATOM 0 H ASN A 6 3.912 -1.672 2.432 1.00 0.00 H new ATOM 0 HA ASN A 6 4.852 -0.605 -0.125 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.791 -2.750 -0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.717 -2.009 0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.574 -4.830 2.518 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.351 -3.309 2.068 1.00 0.00 H new ATOM 94 N CYS A 7 3.142 -2.308 -1.263 1.00 0.00 N ATOM 95 CA CYS A 7 1.891 -2.814 -1.830 1.00 0.00 C ATOM 96 C CYS A 7 1.389 -4.069 -1.112 1.00 0.00 C ATOM 97 O CYS A 7 0.227 -4.141 -0.710 1.00 0.00 O ATOM 98 CB CYS A 7 2.085 -3.127 -3.316 1.00 0.00 C ATOM 99 SG CYS A 7 3.108 -1.909 -4.209 1.00 0.00 S ATOM 0 H CYS A 7 3.884 -2.171 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 7 1.141 -2.034 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.545 -4.111 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.107 -3.184 -3.794 1.00 0.00 H new ATOM 104 N CYS A 8 2.261 -5.061 -0.975 1.00 0.00 N ATOM 105 CA CYS A 8 1.900 -6.326 -0.338 1.00 0.00 C ATOM 106 C CYS A 8 1.475 -6.120 1.116 1.00 0.00 C ATOM 107 O CYS A 8 0.448 -6.643 1.552 1.00 0.00 O ATOM 108 CB CYS A 8 3.076 -7.300 -0.419 1.00 0.00 C ATOM 109 SG CYS A 8 2.621 -9.063 -0.297 1.00 0.00 S ATOM 0 H CYS A 8 3.228 -5.015 -1.297 1.00 0.00 H new ATOM 0 HA CYS A 8 1.047 -6.746 -0.872 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.599 -7.139 -1.362 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.780 -7.065 0.380 1.00 0.00 H new ATOM 114 N ALA A 9 2.257 -5.346 1.860 1.00 0.00 N ATOM 115 CA ALA A 9 1.953 -5.068 3.259 1.00 0.00 C ATOM 116 C ALA A 9 1.025 -3.863 3.389 1.00 0.00 C ATOM 117 O ALA A 9 1.054 -3.136 4.384 1.00 0.00 O ATOM 118 CB ALA A 9 3.239 -4.844 4.041 1.00 0.00 C ATOM 0 H ALA A 9 3.107 -4.899 1.517 1.00 0.00 H new ATOM 0 HA ALA A 9 1.437 -5.932 3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.999 -4.637 5.084 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.861 -5.737 3.982 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.779 -3.997 3.618 1.00 0.00 H new ATOM 124 N GLY A 10 0.199 -3.662 2.375 1.00 0.00 N ATOM 125 CA GLY A 10 -0.735 -2.563 2.379 1.00 0.00 C ATOM 126 C GLY A 10 -2.148 -3.034 2.629 1.00 0.00 C ATOM 127 O GLY A 10 -2.539 -4.105 2.165 1.00 0.00 O ATOM 0 H GLY A 10 0.161 -4.249 1.542 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.449 -1.845 3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.689 -2.042 1.423 1.00 0.00 H new ATOM 131 N THR A 11 -2.918 -2.239 3.352 1.00 0.00 N ATOM 132 CA THR A 11 -4.296 -2.586 3.656 1.00 0.00 C ATOM 133 C THR A 11 -5.119 -2.729 2.373 1.00 0.00 C ATOM 134 O THR A 11 -5.101 -1.845 1.518 1.00 0.00 O ATOM 135 CB THR A 11 -4.934 -1.518 4.562 1.00 0.00 C ATOM 136 OG1 THR A 11 -4.068 -1.256 5.674 1.00 0.00 O ATOM 137 CG2 THR A 11 -6.296 -1.970 5.071 1.00 0.00 C ATOM 0 H THR A 11 -2.612 -1.347 3.740 1.00 0.00 H new ATOM 0 HA THR A 11 -4.292 -3.543 4.179 1.00 0.00 H new ATOM 0 HB THR A 11 -5.074 -0.610 3.976 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.473 -0.575 6.250 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.722 -1.195 5.708 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.959 -2.149 4.225 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.183 -2.890 5.645 1.00 0.00 H new ATOM 145 N LYS A 12 -5.823 -3.855 2.250 1.00 0.00 N ATOM 146 CA LYS A 12 -6.654 -4.140 1.079 1.00 0.00 C ATOM 147 C LYS A 12 -7.575 -2.964 0.763 1.00 0.00 C ATOM 148 O LYS A 12 -8.283 -2.471 1.640 1.00 0.00 O ATOM 149 CB LYS A 12 -7.507 -5.389 1.330 1.00 0.00 C ATOM 150 CG LYS A 12 -6.715 -6.601 1.799 1.00 0.00 C ATOM 151 CD LYS A 12 -7.631 -7.725 2.270 1.00 0.00 C ATOM 152 CE LYS A 12 -8.368 -8.392 1.114 1.00 0.00 C ATOM 153 NZ LYS A 12 -7.490 -9.313 0.341 1.00 0.00 N ATOM 0 H LYS A 12 -5.834 -4.592 2.955 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.990 -4.308 0.231 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.265 -5.153 2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.034 -5.646 0.411 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.085 -6.961 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.050 -6.309 2.612 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.042 -8.472 2.802 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.357 -7.327 2.979 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.221 -8.948 1.502 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.763 -7.626 0.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.741 -9.267 -0.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.497 -9.031 0.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.619 -10.286 0.685 1.00 0.00 H new ATOM 166 N GLY A 13 -7.558 -2.518 -0.486 1.00 0.00 N ATOM 167 CA GLY A 13 -8.398 -1.403 -0.888 1.00 0.00 C ATOM 168 C GLY A 13 -7.728 -0.058 -0.684 1.00 0.00 C ATOM 169 O GLY A 13 -7.946 0.874 -1.459 1.00 0.00 O ATOM 0 H GLY A 13 -6.978 -2.907 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.664 -1.515 -1.939 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.327 -1.431 -0.319 1.00 0.00 H new ATOM 173 N CYS A 14 -6.914 0.049 0.357 1.00 0.00 N ATOM 174 CA CYS A 14 -6.212 1.289 0.650 1.00 0.00 C ATOM 175 C CYS A 14 -5.156 1.539 -0.414 1.00 0.00 C ATOM 176 O CYS A 14 -4.239 0.743 -0.588 1.00 0.00 O ATOM 177 CB CYS A 14 -5.564 1.220 2.031 1.00 0.00 C ATOM 178 SG CYS A 14 -4.874 2.799 2.616 1.00 0.00 S ATOM 0 H CYS A 14 -6.724 -0.709 1.013 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.927 2.112 0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.306 0.873 2.750 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.768 0.475 2.009 1.00 0.00 H new ATOM 183 N LYS A 15 -5.300 2.636 -1.133 1.00 0.00 N ATOM 184 CA LYS A 15 -4.367 2.975 -2.195 1.00 0.00 C ATOM 185 C LYS A 15 -3.269 3.905 -1.693 1.00 0.00 C ATOM 186 O LYS A 15 -3.541 5.007 -1.221 1.00 0.00 O ATOM 187 CB LYS A 15 -5.122 3.589 -3.382 1.00 0.00 C ATOM 188 CG LYS A 15 -6.197 4.590 -2.984 1.00 0.00 C ATOM 189 CD LYS A 15 -7.027 5.056 -4.179 1.00 0.00 C ATOM 190 CE LYS A 15 -7.934 3.955 -4.728 1.00 0.00 C ATOM 191 NZ LYS A 15 -7.207 2.993 -5.603 1.00 0.00 N ATOM 0 H LYS A 15 -6.055 3.310 -1.002 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.880 2.060 -2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.405 4.083 -4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.583 2.788 -3.959 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.855 4.137 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.729 5.453 -2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.636 5.910 -3.883 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.359 5.399 -4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -8.385 3.414 -3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -8.749 4.409 -5.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.736 2.861 -6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.260 3.366 -5.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.116 2.079 -5.114 1.00 0.00 H new ATOM 204 N TYR A 16 -2.026 3.447 -1.785 1.00 0.00 N ATOM 205 CA TYR A 16 -0.884 4.226 -1.327 1.00 0.00 C ATOM 206 C TYR A 16 -0.273 5.039 -2.467 1.00 0.00 C ATOM 207 O TYR A 16 -0.167 4.567 -3.606 1.00 0.00 O ATOM 208 CB TYR A 16 0.168 3.314 -0.685 1.00 0.00 C ATOM 209 CG TYR A 16 -0.360 2.526 0.499 1.00 0.00 C ATOM 210 CD1 TYR A 16 -1.125 1.380 0.313 1.00 0.00 C ATOM 211 CD2 TYR A 16 -0.109 2.938 1.803 1.00 0.00 C ATOM 212 CE1 TYR A 16 -1.622 0.670 1.389 1.00 0.00 C ATOM 213 CE2 TYR A 16 -0.600 2.229 2.884 1.00 0.00 C ATOM 214 CZ TYR A 16 -1.357 1.097 2.672 1.00 0.00 C ATOM 215 OH TYR A 16 -1.852 0.389 3.745 1.00 0.00 O ATOM 0 H TYR A 16 -1.784 2.536 -2.175 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.239 4.928 -0.573 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.543 2.619 -1.436 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.014 3.920 -0.361 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.334 1.039 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.480 3.827 1.975 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.216 -0.217 1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.391 2.561 3.890 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.574 0.822 4.579 1.00 0.00 H new ATOM 225 N PHE A 17 0.112 6.267 -2.147 1.00 0.00 N ATOM 226 CA PHE A 17 0.702 7.180 -3.116 1.00 0.00 C ATOM 227 C PHE A 17 2.064 7.673 -2.634 1.00 0.00 C ATOM 228 O PHE A 17 2.378 7.626 -1.432 1.00 0.00 O ATOM 229 CB PHE A 17 -0.189 8.411 -3.342 1.00 0.00 C ATOM 230 CG PHE A 17 -1.584 8.144 -3.846 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.486 7.392 -3.110 1.00 0.00 C ATOM 232 CD2 PHE A 17 -2.000 8.672 -5.059 1.00 0.00 C ATOM 233 CE1 PHE A 17 -3.768 7.170 -3.573 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.280 8.450 -5.528 1.00 0.00 C ATOM 235 CZ PHE A 17 -4.165 7.698 -4.783 1.00 0.00 C ATOM 0 H PHE A 17 0.024 6.658 -1.209 1.00 0.00 H new ATOM 0 HA PHE A 17 0.806 6.624 -4.048 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.264 8.956 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.311 9.069 -4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.182 6.974 -2.162 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.314 9.265 -5.645 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.460 6.583 -2.987 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.588 8.864 -6.477 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.167 7.523 -5.147 1.00 0.00 H new ATOM 245 N SER A 18 2.854 8.174 -3.572 1.00 0.00 N ATOM 246 CA SER A 18 4.166 8.717 -3.263 1.00 0.00 C ATOM 247 C SER A 18 4.061 10.158 -2.788 1.00 0.00 C ATOM 248 O SER A 18 3.009 10.794 -2.906 1.00 0.00 O ATOM 249 CB SER A 18 5.092 8.623 -4.476 1.00 0.00 C ATOM 250 OG SER A 18 4.357 8.656 -5.683 1.00 0.00 O ATOM 0 H SER A 18 2.606 8.215 -4.560 1.00 0.00 H new ATOM 0 HA SER A 18 4.592 8.121 -2.456 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.804 9.448 -4.458 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.671 7.701 -4.425 1.00 0.00 H new ATOM 0 HG SER A 18 4.030 9.566 -5.842 1.00 0.00 H new ATOM 256 N ASP A 19 5.160 10.657 -2.247 1.00 0.00 N ATOM 257 CA ASP A 19 5.240 12.022 -1.736 1.00 0.00 C ATOM 258 C ASP A 19 4.987 13.040 -2.837 1.00 0.00 C ATOM 259 O ASP A 19 4.464 14.124 -2.579 1.00 0.00 O ATOM 260 CB ASP A 19 6.610 12.270 -1.101 1.00 0.00 C ATOM 261 CG ASP A 19 7.752 12.157 -2.094 1.00 0.00 C ATOM 262 OD1 ASP A 19 7.899 11.074 -2.703 1.00 0.00 O ATOM 263 OD2 ASP A 19 8.500 13.141 -2.255 1.00 0.00 O ATOM 0 H ASP A 19 6.026 10.128 -2.148 1.00 0.00 H new ATOM 0 HA ASP A 19 4.465 12.141 -0.979 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.622 13.264 -0.653 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.765 11.554 -0.294 1.00 0.00 H new ATOM 268 N ASP A 20 5.357 12.685 -4.061 1.00 0.00 N ATOM 269 CA ASP A 20 5.167 13.579 -5.205 1.00 0.00 C ATOM 270 C ASP A 20 3.679 13.787 -5.507 1.00 0.00 C ATOM 271 O ASP A 20 3.285 14.814 -6.061 1.00 0.00 O ATOM 272 CB ASP A 20 5.900 13.068 -6.458 1.00 0.00 C ATOM 273 CG ASP A 20 5.339 11.772 -7.019 1.00 0.00 C ATOM 274 OD1 ASP A 20 4.562 11.092 -6.320 1.00 0.00 O ATOM 275 OD2 ASP A 20 5.687 11.419 -8.163 1.00 0.00 O ATOM 0 H ASP A 20 5.789 11.790 -4.290 1.00 0.00 H new ATOM 0 HA ASP A 20 5.602 14.540 -4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.855 13.836 -7.231 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.953 12.921 -6.216 1.00 0.00 H new ATOM 280 N GLY A 21 2.863 12.805 -5.143 1.00 0.00 N ATOM 281 CA GLY A 21 1.436 12.891 -5.383 1.00 0.00 C ATOM 282 C GLY A 21 0.967 11.879 -6.408 1.00 0.00 C ATOM 283 O GLY A 21 -0.214 11.836 -6.758 1.00 0.00 O ATOM 0 H GLY A 21 3.167 11.947 -4.684 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.901 12.732 -4.447 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.187 13.895 -5.726 1.00 0.00 H new ATOM 287 N THR A 22 1.890 11.061 -6.887 1.00 0.00 N ATOM 288 CA THR A 22 1.574 10.045 -7.874 1.00 0.00 C ATOM 289 C THR A 22 1.131 8.753 -7.190 1.00 0.00 C ATOM 290 O THR A 22 1.615 8.406 -6.113 1.00 0.00 O ATOM 291 CB THR A 22 2.789 9.762 -8.782 1.00 0.00 C ATOM 292 OG1 THR A 22 3.308 10.993 -9.297 1.00 0.00 O ATOM 293 CG2 THR A 22 2.412 8.852 -9.943 1.00 0.00 C ATOM 0 H THR A 22 2.870 11.083 -6.605 1.00 0.00 H new ATOM 0 HA THR A 22 0.757 10.421 -8.490 1.00 0.00 H new ATOM 0 HB THR A 22 3.547 9.260 -8.181 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.267 11.050 -9.103 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.290 8.672 -10.564 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.040 7.903 -9.556 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.636 9.329 -10.542 1.00 0.00 H new ATOM 301 N PHE A 23 0.201 8.049 -7.814 1.00 0.00 N ATOM 302 CA PHE A 23 -0.302 6.801 -7.266 1.00 0.00 C ATOM 303 C PHE A 23 0.742 5.703 -7.412 1.00 0.00 C ATOM 304 O PHE A 23 1.214 5.429 -8.514 1.00 0.00 O ATOM 305 CB PHE A 23 -1.600 6.400 -7.976 1.00 0.00 C ATOM 306 CG PHE A 23 -2.151 5.070 -7.543 1.00 0.00 C ATOM 307 CD1 PHE A 23 -2.314 4.771 -6.201 1.00 0.00 C ATOM 308 CD2 PHE A 23 -2.509 4.119 -8.485 1.00 0.00 C ATOM 309 CE1 PHE A 23 -2.822 3.549 -5.807 1.00 0.00 C ATOM 310 CE2 PHE A 23 -3.018 2.896 -8.096 1.00 0.00 C ATOM 311 CZ PHE A 23 -3.174 2.610 -6.755 1.00 0.00 C ATOM 0 H PHE A 23 -0.221 8.321 -8.702 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.512 6.941 -6.206 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.352 7.168 -7.797 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.421 6.374 -9.051 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.041 5.502 -5.454 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.388 4.337 -9.536 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.944 3.328 -4.757 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.294 2.164 -8.840 1.00 0.00 H new ATOM 0 HZ PHE A 23 -3.571 1.653 -6.448 1.00 0.00 H new ATOM 321 N VAL A 24 1.098 5.080 -6.298 1.00 0.00 N ATOM 322 CA VAL A 24 2.085 4.016 -6.315 1.00 0.00 C ATOM 323 C VAL A 24 1.421 2.652 -6.452 1.00 0.00 C ATOM 324 O VAL A 24 1.628 1.950 -7.441 1.00 0.00 O ATOM 325 CB VAL A 24 2.955 4.033 -5.041 1.00 0.00 C ATOM 326 CG1 VAL A 24 3.882 2.827 -5.004 1.00 0.00 C ATOM 327 CG2 VAL A 24 3.763 5.315 -4.961 1.00 0.00 C ATOM 0 H VAL A 24 0.719 5.293 -5.376 1.00 0.00 H new ATOM 0 HA VAL A 24 2.724 4.191 -7.180 1.00 0.00 H new ATOM 0 HB VAL A 24 2.290 3.986 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.486 2.860 -4.097 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.289 1.912 -5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.536 2.844 -5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.370 5.307 -4.055 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.413 5.390 -5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.087 6.170 -4.938 1.00 0.00 H new ATOM 337 N CYS A 25 0.628 2.278 -5.453 1.00 0.00 N ATOM 338 CA CYS A 25 -0.051 0.989 -5.459 1.00 0.00 C ATOM 339 C CYS A 25 -0.943 0.848 -4.237 1.00 0.00 C ATOM 340 O CYS A 25 -0.640 1.384 -3.171 1.00 0.00 O ATOM 341 CB CYS A 25 0.969 -0.155 -5.472 1.00 0.00 C ATOM 342 SG CYS A 25 2.082 -0.168 -4.026 1.00 0.00 S ATOM 0 H CYS A 25 0.440 2.850 -4.629 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.664 0.938 -6.359 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.435 -1.104 -5.516 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.569 -0.084 -6.379 1.00 0.00 H new ATOM 347 N GLU A 26 -2.030 0.113 -4.385 1.00 0.00 N ATOM 348 CA GLU A 26 -2.939 -0.118 -3.281 1.00 0.00 C ATOM 349 C GLU A 26 -2.597 -1.426 -2.583 1.00 0.00 C ATOM 350 O GLU A 26 -1.930 -2.287 -3.160 1.00 0.00 O ATOM 351 CB GLU A 26 -4.396 -0.086 -3.745 1.00 0.00 C ATOM 352 CG GLU A 26 -4.611 -0.509 -5.186 1.00 0.00 C ATOM 353 CD GLU A 26 -5.892 0.068 -5.747 1.00 0.00 C ATOM 354 OE1 GLU A 26 -6.703 0.596 -4.955 1.00 0.00 O ATOM 355 OE2 GLU A 26 -6.085 0.025 -6.975 1.00 0.00 O ATOM 0 H GLU A 26 -2.304 -0.334 -5.260 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.820 0.690 -2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.984 -0.737 -3.098 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.782 0.925 -3.616 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.767 -0.181 -5.792 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -4.644 -1.597 -5.246 1.00 0.00 H new ATOM 362 N GLY A 27 -3.021 -1.543 -1.334 1.00 0.00 N ATOM 363 CA GLY A 27 -2.732 -2.720 -0.547 1.00 0.00 C ATOM 364 C GLY A 27 -3.267 -3.999 -1.153 1.00 0.00 C ATOM 365 O GLY A 27 -4.470 -4.133 -1.392 1.00 0.00 O ATOM 0 H GLY A 27 -3.567 -0.832 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.653 -2.809 -0.425 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.156 -2.594 0.449 1.00 0.00 H new ATOM 369 N GLU A 28 -2.364 -4.937 -1.393 1.00 0.00 N ATOM 370 CA GLU A 28 -2.722 -6.220 -1.972 1.00 0.00 C ATOM 371 C GLU A 28 -2.592 -7.344 -0.946 1.00 0.00 C ATOM 372 O GLU A 28 -2.324 -8.490 -1.307 1.00 0.00 O ATOM 373 CB GLU A 28 -1.835 -6.520 -3.184 1.00 0.00 C ATOM 374 CG GLU A 28 -0.350 -6.408 -2.882 1.00 0.00 C ATOM 375 CD GLU A 28 0.531 -6.951 -3.987 1.00 0.00 C ATOM 376 OE1 GLU A 28 0.003 -7.520 -4.963 1.00 0.00 O ATOM 377 OE2 GLU A 28 1.774 -6.838 -3.872 1.00 0.00 O ATOM 0 H GLU A 28 -1.369 -4.831 -1.193 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.763 -6.165 -2.291 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.051 -7.526 -3.544 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.088 -5.832 -3.990 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.100 -5.361 -2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.133 -6.944 -1.958 1.00 0.00 H new ATOM 384 N SER A 29 -2.799 -7.026 0.332 1.00 0.00 N ATOM 385 CA SER A 29 -2.718 -8.043 1.373 1.00 0.00 C ATOM 386 C SER A 29 -3.759 -9.119 1.106 1.00 0.00 C ATOM 387 O SER A 29 -4.891 -8.808 0.726 1.00 0.00 O ATOM 388 CB SER A 29 -2.926 -7.432 2.758 1.00 0.00 C ATOM 389 OG SER A 29 -1.845 -6.593 3.115 1.00 0.00 O ATOM 0 H SER A 29 -3.020 -6.088 0.665 1.00 0.00 H new ATOM 0 HA SER A 29 -1.722 -8.486 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.853 -6.859 2.770 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.032 -8.227 3.497 1.00 0.00 H new ATOM 0 HG SER A 29 -2.015 -5.684 2.791 1.00 0.00 H new ATOM 395 N ASP A 30 -3.365 -10.377 1.266 1.00 0.00 N ATOM 396 CA ASP A 30 -4.255 -11.505 1.005 1.00 0.00 C ATOM 397 C ASP A 30 -4.619 -11.557 -0.484 1.00 0.00 C ATOM 398 O ASP A 30 -5.747 -11.262 -0.888 1.00 0.00 O ATOM 399 CB ASP A 30 -5.511 -11.442 1.898 1.00 0.00 C ATOM 400 CG ASP A 30 -6.636 -12.359 1.436 1.00 0.00 C ATOM 401 OD1 ASP A 30 -6.407 -13.577 1.278 1.00 0.00 O ATOM 402 OD2 ASP A 30 -7.758 -11.846 1.213 1.00 0.00 O ATOM 0 H ASP A 30 -2.431 -10.644 1.577 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.732 -12.427 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.234 -11.707 2.919 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.877 -10.416 1.923 1.00 0.00 H new ATOM 407 N PRO A 31 -3.648 -11.928 -1.333 1.00 0.00 N ATOM 408 CA PRO A 31 -3.857 -12.035 -2.771 1.00 0.00 C ATOM 409 C PRO A 31 -4.510 -13.373 -3.096 1.00 0.00 C ATOM 410 O PRO A 31 -4.857 -13.661 -4.242 1.00 0.00 O ATOM 411 CB PRO A 31 -2.437 -11.960 -3.359 1.00 0.00 C ATOM 412 CG PRO A 31 -1.501 -11.850 -2.191 1.00 0.00 C ATOM 413 CD PRO A 31 -2.272 -12.282 -0.976 1.00 0.00 C ATOM 0 HA PRO A 31 -4.511 -11.260 -3.172 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -2.215 -12.847 -3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -2.335 -11.100 -4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.624 -12.481 -2.337 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -1.142 -10.827 -2.078 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.164 -13.350 -0.785 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.939 -11.762 -0.078 1.00 0.00 H new ATOM 421 N ARG A 32 -4.644 -14.182 -2.041 1.00 0.00 N ATOM 422 CA ARG A 32 -5.228 -15.520 -2.084 1.00 0.00 C ATOM 423 C ARG A 32 -4.240 -16.515 -2.686 1.00 0.00 C ATOM 424 O ARG A 32 -4.132 -17.650 -2.222 1.00 0.00 O ATOM 425 CB ARG A 32 -6.567 -15.529 -2.825 1.00 0.00 C ATOM 426 CG ARG A 32 -7.523 -16.592 -2.308 1.00 0.00 C ATOM 427 CD ARG A 32 -7.608 -16.566 -0.783 1.00 0.00 C ATOM 428 NE ARG A 32 -8.010 -15.256 -0.251 1.00 0.00 N ATOM 429 CZ ARG A 32 -9.229 -14.729 -0.373 1.00 0.00 C ATOM 430 NH1 ARG A 32 -10.197 -15.405 -0.988 1.00 0.00 N ATOM 431 NH2 ARG A 32 -9.481 -13.529 0.132 1.00 0.00 N ATOM 0 H ARG A 32 -4.339 -13.913 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.436 -15.831 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.035 -14.549 -2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.387 -15.695 -3.887 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -8.514 -16.431 -2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.190 -17.576 -2.639 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -8.321 -17.321 -0.452 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.639 -16.839 -0.366 1.00 0.00 H new ATOM 0 HE ARG A 32 -7.306 -14.711 0.247 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.009 -16.332 -1.369 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.127 -14.996 -1.078 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.744 -13.012 0.612 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.412 -13.123 0.041 1.00 0.00 H new ATOM 444 N ASN A 33 -3.495 -16.073 -3.684 1.00 0.00 N ATOM 445 CA ASN A 33 -2.481 -16.907 -4.308 1.00 0.00 C ATOM 446 C ASN A 33 -1.189 -16.781 -3.507 1.00 0.00 C ATOM 447 O ASN A 33 -0.940 -15.740 -2.895 1.00 0.00 O ATOM 448 CB ASN A 33 -2.244 -16.508 -5.772 1.00 0.00 C ATOM 449 CG ASN A 33 -1.494 -15.196 -5.919 1.00 0.00 C ATOM 450 OD1 ASN A 33 -1.996 -14.134 -5.562 1.00 0.00 O ATOM 451 ND2 ASN A 33 -0.280 -15.262 -6.445 1.00 0.00 N ATOM 0 H ASN A 33 -3.573 -15.137 -4.082 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.824 -17.942 -4.309 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.683 -17.298 -6.271 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -3.205 -16.429 -6.281 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.271 -14.412 -6.565 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.104 -16.163 -6.730 1.00 0.00 H new ATOM 458 N PRO A 34 -0.355 -17.833 -3.476 1.00 0.00 N ATOM 459 CA PRO A 34 0.903 -17.812 -2.726 1.00 0.00 C ATOM 460 C PRO A 34 1.810 -16.657 -3.152 1.00 0.00 C ATOM 461 O PRO A 34 2.214 -16.562 -4.312 1.00 0.00 O ATOM 462 CB PRO A 34 1.557 -19.162 -3.058 1.00 0.00 C ATOM 463 CG PRO A 34 0.816 -19.684 -4.243 1.00 0.00 C ATOM 464 CD PRO A 34 -0.571 -19.119 -4.149 1.00 0.00 C ATOM 0 HA PRO A 34 0.733 -17.666 -1.659 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.617 -19.040 -3.281 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.485 -19.850 -2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 34 1.299 -19.378 -5.171 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.794 -20.774 -4.240 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.022 -18.990 -5.133 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.234 -19.768 -3.577 1.00 0.00 H new ATOM 472 N LYS A 35 2.115 -15.781 -2.202 1.00 0.00 N ATOM 473 CA LYS A 35 2.960 -14.626 -2.456 1.00 0.00 C ATOM 474 C LYS A 35 3.524 -14.097 -1.143 1.00 0.00 C ATOM 475 O LYS A 35 2.792 -13.936 -0.168 1.00 0.00 O ATOM 476 CB LYS A 35 2.161 -13.528 -3.168 1.00 0.00 C ATOM 477 CG LYS A 35 2.985 -12.300 -3.522 1.00 0.00 C ATOM 478 CD LYS A 35 2.145 -11.251 -4.234 1.00 0.00 C ATOM 479 CE LYS A 35 2.972 -10.028 -4.593 1.00 0.00 C ATOM 480 NZ LYS A 35 2.172 -9.010 -5.322 1.00 0.00 N ATOM 0 H LYS A 35 1.784 -15.853 -1.240 1.00 0.00 H new ATOM 0 HA LYS A 35 3.785 -14.929 -3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.729 -13.940 -4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.330 -13.225 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.410 -11.872 -2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.820 -12.592 -4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.715 -11.680 -5.139 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.313 -10.955 -3.596 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.379 -9.586 -3.684 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.820 -10.331 -5.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.406 -8.062 -4.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.390 -9.059 -6.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.159 -9.195 -5.176 1.00 0.00 H new ATOM 493 N ALA A 36 4.823 -13.838 -1.120 1.00 0.00 N ATOM 494 CA ALA A 36 5.477 -13.332 0.076 1.00 0.00 C ATOM 495 C ALA A 36 5.610 -11.814 0.026 1.00 0.00 C ATOM 496 O ALA A 36 5.995 -11.249 -0.999 1.00 0.00 O ATOM 497 CB ALA A 36 6.845 -13.978 0.245 1.00 0.00 C ATOM 0 H ALA A 36 5.445 -13.970 -1.917 1.00 0.00 H new ATOM 0 HA ALA A 36 4.858 -13.590 0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.322 -13.589 1.145 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.729 -15.058 0.334 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.465 -13.750 -0.622 1.00 0.00 H new ATOM 503 N CYS A 37 5.296 -11.163 1.135 1.00 0.00 N ATOM 504 CA CYS A 37 5.382 -9.711 1.223 1.00 0.00 C ATOM 505 C CYS A 37 6.777 -9.283 1.670 1.00 0.00 C ATOM 506 O CYS A 37 7.384 -9.924 2.533 1.00 0.00 O ATOM 507 CB CYS A 37 4.339 -9.172 2.206 1.00 0.00 C ATOM 508 SG CYS A 37 2.611 -9.443 1.697 1.00 0.00 S ATOM 0 H CYS A 37 4.978 -11.618 1.991 1.00 0.00 H new ATOM 0 HA CYS A 37 5.185 -9.299 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.496 -9.642 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 37 4.502 -8.102 2.339 1.00 0.00 H new ATOM 513 N PRO A 38 7.310 -8.195 1.085 1.00 0.00 N ATOM 514 CA PRO A 38 8.639 -7.678 1.427 1.00 0.00 C ATOM 515 C PRO A 38 8.711 -7.227 2.882 1.00 0.00 C ATOM 516 O PRO A 38 7.814 -6.543 3.376 1.00 0.00 O ATOM 517 CB PRO A 38 8.825 -6.480 0.485 1.00 0.00 C ATOM 518 CG PRO A 38 7.817 -6.672 -0.595 1.00 0.00 C ATOM 519 CD PRO A 38 6.661 -7.384 0.044 1.00 0.00 C ATOM 0 HA PRO A 38 9.413 -8.437 1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.665 -5.538 1.010 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.836 -6.451 0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.504 -5.715 -1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.231 -7.257 -1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 38 5.940 -6.685 0.467 1.00 0.00 H new ATOM 0 HD3 PRO A 38 6.122 -8.003 -0.673 1.00 0.00 H new ATOM 527 N ARG A 39 9.781 -7.613 3.563 1.00 0.00 N ATOM 528 CA ARG A 39 9.977 -7.256 4.964 1.00 0.00 C ATOM 529 C ARG A 39 10.733 -5.939 5.082 1.00 0.00 C ATOM 530 O ARG A 39 11.676 -5.816 5.860 1.00 0.00 O ATOM 531 CB ARG A 39 10.721 -8.366 5.720 1.00 0.00 C ATOM 532 CG ARG A 39 9.856 -9.574 6.065 1.00 0.00 C ATOM 533 CD ARG A 39 9.477 -10.379 4.832 1.00 0.00 C ATOM 534 NE ARG A 39 10.636 -11.038 4.222 1.00 0.00 N ATOM 535 CZ ARG A 39 10.597 -11.690 3.058 1.00 0.00 C ATOM 536 NH1 ARG A 39 9.483 -11.693 2.330 1.00 0.00 N ATOM 537 NH2 ARG A 39 11.680 -12.319 2.610 1.00 0.00 N ATOM 0 H ARG A 39 10.532 -8.177 3.166 1.00 0.00 H new ATOM 0 HA ARG A 39 8.993 -7.136 5.418 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.566 -8.698 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.131 -7.951 6.641 1.00 0.00 H new ATOM 0 HG2 ARG A 39 10.392 -10.215 6.765 1.00 0.00 H new ATOM 0 HG3 ARG A 39 8.950 -9.238 6.570 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.736 -11.130 5.105 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.009 -9.721 4.100 1.00 0.00 H new ATOM 0 HE ARG A 39 11.527 -10.996 4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.656 -11.196 2.661 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.456 -12.192 1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.541 -12.303 3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.649 -12.817 1.720 1.00 0.00 H new ATOM 550 N ASN A 40 10.308 -4.964 4.298 1.00 0.00 N ATOM 551 CA ASN A 40 10.927 -3.648 4.300 1.00 0.00 C ATOM 552 C ASN A 40 9.941 -2.625 3.754 1.00 0.00 C ATOM 553 O ASN A 40 9.124 -2.947 2.888 1.00 0.00 O ATOM 554 CB ASN A 40 12.210 -3.647 3.459 1.00 0.00 C ATOM 555 CG ASN A 40 13.196 -2.578 3.898 1.00 0.00 C ATOM 556 OD1 ASN A 40 12.863 -1.400 3.985 1.00 0.00 O ATOM 557 ND2 ASN A 40 14.424 -2.987 4.181 1.00 0.00 N ATOM 0 H ASN A 40 9.530 -5.060 3.646 1.00 0.00 H new ATOM 0 HA ASN A 40 11.194 -3.386 5.324 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.686 -4.625 3.528 1.00 0.00 H new ATOM 0 HB3 ASN A 40 11.953 -3.491 2.411 1.00 0.00 H new ATOM 0 HD21 ASN A 40 15.129 -2.314 4.483 1.00 0.00 H new ATOM 0 HD22 ASN A 40 14.665 -3.975 4.097 1.00 0.00 H new ATOM 564 N ALA A 41 10.007 -1.407 4.269 1.00 0.00 N ATOM 565 CA ALA A 41 9.115 -0.346 3.835 1.00 0.00 C ATOM 566 C ALA A 41 9.637 0.325 2.572 1.00 0.00 C ATOM 567 O ALA A 41 10.818 0.661 2.478 1.00 0.00 O ATOM 568 CB ALA A 41 8.938 0.678 4.945 1.00 0.00 C ATOM 0 H ALA A 41 10.672 -1.129 4.991 1.00 0.00 H new ATOM 0 HA ALA A 41 8.146 -0.788 3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.267 1.468 4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.513 0.192 5.824 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.906 1.109 5.201 1.00 0.00 H new ATOM 574 N ASP A 42 8.749 0.529 1.611 1.00 0.00 N ATOM 575 CA ASP A 42 9.109 1.171 0.357 1.00 0.00 C ATOM 576 C ASP A 42 9.193 2.677 0.520 1.00 0.00 C ATOM 577 O ASP A 42 8.244 3.312 0.982 1.00 0.00 O ATOM 578 CB ASP A 42 8.080 0.865 -0.734 1.00 0.00 C ATOM 579 CG ASP A 42 8.414 -0.351 -1.568 1.00 0.00 C ATOM 580 OD1 ASP A 42 9.480 -0.955 -1.357 1.00 0.00 O ATOM 581 OD2 ASP A 42 7.623 -0.666 -2.484 1.00 0.00 O ATOM 0 H ASP A 42 7.768 0.257 1.677 1.00 0.00 H new ATOM 0 HA ASP A 42 10.083 0.775 0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.105 0.718 -0.269 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.993 1.731 -1.390 1.00 0.00 H new ATOM 586 N PRO A 43 10.319 3.277 0.109 1.00 0.00 N ATOM 587 CA PRO A 43 10.511 4.727 0.182 1.00 0.00 C ATOM 588 C PRO A 43 9.515 5.454 -0.717 1.00 0.00 C ATOM 589 O PRO A 43 9.195 6.621 -0.504 1.00 0.00 O ATOM 590 CB PRO A 43 11.946 4.932 -0.317 1.00 0.00 C ATOM 591 CG PRO A 43 12.257 3.711 -1.113 1.00 0.00 C ATOM 592 CD PRO A 43 11.482 2.591 -0.477 1.00 0.00 C ATOM 0 HA PRO A 43 10.353 5.122 1.185 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.027 5.832 -0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.640 5.048 0.515 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.968 3.842 -2.156 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.326 3.500 -1.102 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.181 1.843 -1.210 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.070 2.075 0.282 1.00 0.00 H new ATOM 600 N ARG A 44 9.029 4.731 -1.723 1.00 0.00 N ATOM 601 CA ARG A 44 8.060 5.261 -2.672 1.00 0.00 C ATOM 602 C ARG A 44 6.698 5.456 -2.006 1.00 0.00 C ATOM 603 O ARG A 44 5.907 6.297 -2.426 1.00 0.00 O ATOM 604 CB ARG A 44 7.931 4.328 -3.887 1.00 0.00 C ATOM 605 CG ARG A 44 7.562 2.890 -3.534 1.00 0.00 C ATOM 606 CD ARG A 44 7.331 2.042 -4.780 1.00 0.00 C ATOM 607 NE ARG A 44 8.545 1.883 -5.589 1.00 0.00 N ATOM 608 CZ ARG A 44 9.499 0.974 -5.347 1.00 0.00 C ATOM 609 NH1 ARG A 44 9.345 0.068 -4.388 1.00 0.00 N ATOM 610 NH2 ARG A 44 10.597 0.951 -6.097 1.00 0.00 N ATOM 0 H ARG A 44 9.297 3.763 -1.901 1.00 0.00 H new ATOM 0 HA ARG A 44 8.417 6.233 -3.014 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.175 4.730 -4.561 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.875 4.326 -4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.358 2.447 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 44 6.662 2.886 -2.920 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.966 1.059 -4.483 1.00 0.00 H new ATOM 0 HD3 ARG A 44 6.552 2.501 -5.388 1.00 0.00 H new ATOM 0 HE ARG A 44 8.671 2.505 -6.388 1.00 0.00 H new ATOM 0 HH11 ARG A 44 8.493 0.059 -3.827 1.00 0.00 H new ATOM 0 HH12 ARG A 44 10.078 -0.619 -4.213 1.00 0.00 H new ATOM 0 HH21 ARG A 44 10.711 1.624 -6.854 1.00 0.00 H new ATOM 0 HH22 ARG A 44 11.325 0.260 -5.915 1.00 0.00 H new ATOM 623 N ILE A 45 6.431 4.675 -0.970 1.00 0.00 N ATOM 624 CA ILE A 45 5.170 4.768 -0.251 1.00 0.00 C ATOM 625 C ILE A 45 5.234 5.876 0.793 1.00 0.00 C ATOM 626 O ILE A 45 5.764 5.678 1.887 1.00 0.00 O ATOM 627 CB ILE A 45 4.826 3.436 0.452 1.00 0.00 C ATOM 628 CG1 ILE A 45 4.840 2.275 -0.549 1.00 0.00 C ATOM 629 CG2 ILE A 45 3.472 3.529 1.146 1.00 0.00 C ATOM 630 CD1 ILE A 45 3.711 2.301 -1.553 1.00 0.00 C ATOM 0 H ILE A 45 7.072 3.969 -0.608 1.00 0.00 H new ATOM 0 HA ILE A 45 4.393 4.993 -0.982 1.00 0.00 H new ATOM 0 HB ILE A 45 5.587 3.244 1.208 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.788 2.287 -1.087 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.798 1.336 0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.248 2.581 1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 45 3.499 4.324 1.891 1.00 0.00 H new ATOM 0 HG23 ILE A 45 2.700 3.748 0.409 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.799 1.444 -2.221 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.757 2.256 -1.028 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.762 3.222 -2.134 1.00 0.00 H new ATOM 642 N ALA A 46 4.702 7.043 0.459 1.00 0.00 N ATOM 643 CA ALA A 46 4.715 8.157 1.390 1.00 0.00 C ATOM 644 C ALA A 46 3.476 8.136 2.270 1.00 0.00 C ATOM 645 O ALA A 46 3.557 8.378 3.474 1.00 0.00 O ATOM 646 CB ALA A 46 4.811 9.476 0.648 1.00 0.00 C ATOM 0 H ALA A 46 4.261 7.240 -0.439 1.00 0.00 H new ATOM 0 HA ALA A 46 5.594 8.055 2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 46 4.819 10.297 1.365 1.00 0.00 H new ATOM 0 HB2 ALA A 46 5.729 9.497 0.061 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.953 9.583 -0.016 1.00 0.00 H new ATOM 652 N TYR A 47 2.334 7.849 1.662 1.00 0.00 N ATOM 653 CA TYR A 47 1.068 7.798 2.385 1.00 0.00 C ATOM 654 C TYR A 47 0.069 6.939 1.628 1.00 0.00 C ATOM 655 O TYR A 47 0.351 6.496 0.519 1.00 0.00 O ATOM 656 CB TYR A 47 0.512 9.215 2.603 1.00 0.00 C ATOM 657 CG TYR A 47 0.583 10.108 1.379 1.00 0.00 C ATOM 658 CD1 TYR A 47 -0.212 9.868 0.264 1.00 0.00 C ATOM 659 CD2 TYR A 47 1.447 11.195 1.345 1.00 0.00 C ATOM 660 CE1 TYR A 47 -0.144 10.684 -0.848 1.00 0.00 C ATOM 661 CE2 TYR A 47 1.519 12.014 0.235 1.00 0.00 C ATOM 662 CZ TYR A 47 0.723 11.754 -0.858 1.00 0.00 C ATOM 663 OH TYR A 47 0.798 12.562 -1.967 1.00 0.00 O ATOM 0 H TYR A 47 2.257 7.647 0.665 1.00 0.00 H new ATOM 0 HA TYR A 47 1.242 7.349 3.363 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.527 9.140 2.924 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.063 9.688 3.416 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -0.894 9.030 0.268 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.073 11.403 2.200 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.768 10.484 -1.706 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.197 12.855 0.224 1.00 0.00 H new ATOM 0 HH TYR A 47 1.592 12.326 -2.490 1.00 0.00 H new ATOM 673 N GLY A 48 -1.089 6.698 2.220 1.00 0.00 N ATOM 674 CA GLY A 48 -2.087 5.883 1.564 1.00 0.00 C ATOM 675 C GLY A 48 -3.495 6.264 1.950 1.00 0.00 C ATOM 676 O GLY A 48 -3.794 6.455 3.124 1.00 0.00 O ATOM 0 H GLY A 48 -1.355 7.051 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.973 5.975 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.917 4.836 1.814 1.00 0.00 H new ATOM 680 N ILE A 49 -4.361 6.366 0.955 1.00 0.00 N ATOM 681 CA ILE A 49 -5.750 6.714 1.187 1.00 0.00 C ATOM 682 C ILE A 49 -6.570 5.447 1.391 1.00 0.00 C ATOM 683 O ILE A 49 -6.865 4.720 0.434 1.00 0.00 O ATOM 684 CB ILE A 49 -6.337 7.525 0.009 1.00 0.00 C ATOM 685 CG1 ILE A 49 -5.484 8.772 -0.266 1.00 0.00 C ATOM 686 CG2 ILE A 49 -7.780 7.919 0.296 1.00 0.00 C ATOM 687 CD1 ILE A 49 -5.389 9.726 0.908 1.00 0.00 C ATOM 0 H ILE A 49 -4.123 6.212 -0.025 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.795 7.335 2.082 1.00 0.00 H new ATOM 0 HB ILE A 49 -6.323 6.895 -0.881 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.479 8.457 -0.547 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.902 9.304 -1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.176 8.489 -0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -8.381 7.021 0.440 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -7.818 8.529 1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.770 10.580 0.634 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.387 10.072 1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.942 9.212 1.759 1.00 0.00 H new ATOM 699 N CYS A 50 -6.923 5.177 2.636 1.00 0.00 N ATOM 700 CA CYS A 50 -7.700 3.995 2.966 1.00 0.00 C ATOM 701 C CYS A 50 -9.192 4.312 2.917 1.00 0.00 C ATOM 702 O CYS A 50 -9.664 5.215 3.607 1.00 0.00 O ATOM 703 CB CYS A 50 -7.314 3.470 4.352 1.00 0.00 C ATOM 704 SG CYS A 50 -5.566 2.956 4.521 1.00 0.00 S ATOM 0 H CYS A 50 -6.683 5.762 3.437 1.00 0.00 H new ATOM 0 HA CYS A 50 -7.483 3.221 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -7.523 4.245 5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -7.953 2.620 4.594 1.00 0.00 H new ATOM 709 N PRO A 51 -9.955 3.579 2.093 1.00 0.00 N ATOM 710 CA PRO A 51 -11.397 3.790 1.956 1.00 0.00 C ATOM 711 C PRO A 51 -12.172 3.297 3.175 1.00 0.00 C ATOM 712 O PRO A 51 -11.886 2.229 3.716 1.00 0.00 O ATOM 713 CB PRO A 51 -11.762 2.968 0.719 1.00 0.00 C ATOM 714 CG PRO A 51 -10.732 1.893 0.659 1.00 0.00 C ATOM 715 CD PRO A 51 -9.471 2.487 1.229 1.00 0.00 C ATOM 0 HA PRO A 51 -11.648 4.847 1.868 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.765 2.550 0.803 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -11.747 3.581 -0.182 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.046 1.021 1.233 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -10.576 1.560 -0.367 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -8.903 1.750 1.797 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -8.814 2.860 0.443 1.00 0.00 H new ATOM 723 N LEU A 52 -13.154 4.081 3.599 1.00 0.00 N ATOM 724 CA LEU A 52 -13.979 3.723 4.746 1.00 0.00 C ATOM 725 C LEU A 52 -15.075 2.748 4.325 1.00 0.00 C ATOM 726 O LEU A 52 -15.606 1.998 5.145 1.00 0.00 O ATOM 727 CB LEU A 52 -14.567 4.982 5.404 1.00 0.00 C ATOM 728 CG LEU A 52 -15.199 6.011 4.454 1.00 0.00 C ATOM 729 CD1 LEU A 52 -16.632 5.635 4.104 1.00 0.00 C ATOM 730 CD2 LEU A 52 -15.152 7.399 5.074 1.00 0.00 C ATOM 0 H LEU A 52 -13.399 4.971 3.165 1.00 0.00 H new ATOM 0 HA LEU A 52 -13.354 3.226 5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -15.323 4.671 6.124 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -13.775 5.476 5.967 1.00 0.00 H new ATOM 0 HG LEU A 52 -14.620 6.016 3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -17.050 6.383 3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -16.644 4.660 3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -17.230 5.592 5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -15.603 8.118 4.390 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -15.704 7.396 6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -14.115 7.678 5.263 1.00 0.00 H new ATOM 742 N ALA A 53 -15.392 2.773 3.036 1.00 0.00 N ATOM 743 CA ALA A 53 -16.403 1.914 2.449 1.00 0.00 C ATOM 744 C ALA A 53 -16.329 2.050 0.938 1.00 0.00 C ATOM 745 O ALA A 53 -17.045 1.314 0.232 1.00 0.00 O ATOM 746 CB ALA A 53 -17.795 2.279 2.950 1.00 0.00 C ATOM 747 OXT ALA A 53 -15.541 2.908 0.477 1.00 0.00 O ATOM 0 H ALA A 53 -14.947 3.399 2.365 1.00 0.00 H new ATOM 0 HA ALA A 53 -16.215 0.881 2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -18.531 1.618 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -17.832 2.169 4.034 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -18.019 3.312 2.683 1.00 0.00 H new