USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 Set 1.1: A 11 SER OG : rot -67:sc= 0.373 USER MOD Set 1.2: A 12 ASN : amide:sc= -7.23! K(o=-8.4!,f=-5.7) USER MOD Set 1.3: A 30 THR OG1 : rot -20:sc= -1.52! USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.433 USER MOD Single : A 14 ASN : amide:sc= 0.462 X(o=0.46,f=0) USER MOD Single : A 21 THR OG1 : rot 115:sc= 1.1 USER MOD Single : A 28 THR OG1 : rot 97:sc= 0.0983 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.87! C(o=-1.9!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.641 -3.457 3.752 1.00 0.00 N ATOM 2 C THR A 1 -6.247 -3.605 3.125 1.00 0.00 C ATOM 3 O THR A 1 -6.498 -3.280 1.980 1.00 0.00 O ATOM 4 CB THR A 1 -7.588 -5.609 3.833 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.446 -6.108 4.850 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.255 -6.357 3.874 1.00 0.00 C ATOM 16 N THR A 2 -5.034 -3.532 3.599 1.00 0.00 N ATOM 17 CA THR A 2 -3.923 -3.040 2.735 1.00 0.00 C ATOM 18 C THR A 2 -2.957 -4.185 2.415 1.00 0.00 C ATOM 19 O THR A 2 -2.786 -5.102 3.195 1.00 0.00 O ATOM 20 CB THR A 2 -3.225 -1.962 3.565 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.146 -0.919 3.854 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.041 -1.396 2.781 1.00 0.00 C ATOM 0 H THR A 2 -4.763 -3.792 4.548 1.00 0.00 H new ATOM 0 HA THR A 2 -4.280 -2.651 1.781 1.00 0.00 H new ATOM 0 HB THR A 2 -2.864 -2.398 4.496 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.701 -0.228 4.387 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.545 -0.628 3.375 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.335 -2.196 2.560 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.398 -0.960 1.848 1.00 0.00 H new ATOM 30 N CYS A 3 -2.326 -4.142 1.272 1.00 0.00 N ATOM 31 CA CYS A 3 -1.374 -5.231 0.904 1.00 0.00 C ATOM 32 C CYS A 3 -0.335 -4.715 -0.100 1.00 0.00 C ATOM 33 O CYS A 3 -0.628 -4.522 -1.263 1.00 0.00 O ATOM 34 CB CYS A 3 -2.244 -6.313 0.259 1.00 0.00 C ATOM 35 SG CYS A 3 -2.581 -7.623 1.462 1.00 0.00 S ATOM 0 H CYS A 3 -2.428 -3.401 0.578 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.823 -5.605 1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.180 -5.879 -0.092 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.738 -6.728 -0.613 1.00 0.00 H new ATOM 40 N CYS A 4 0.880 -4.497 0.335 1.00 0.00 N ATOM 41 CA CYS A 4 1.927 -4.000 -0.605 1.00 0.00 C ATOM 42 C CYS A 4 2.802 -5.165 -1.084 1.00 0.00 C ATOM 43 O CYS A 4 2.975 -6.141 -0.381 1.00 0.00 O ATOM 44 CB CYS A 4 2.755 -3.004 0.206 1.00 0.00 C ATOM 45 SG CYS A 4 1.654 -1.803 0.997 1.00 0.00 S ATOM 0 H CYS A 4 1.190 -4.641 1.296 1.00 0.00 H new ATOM 0 HA CYS A 4 1.497 -3.538 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.339 -3.530 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.464 -2.490 -0.444 1.00 0.00 H new ATOM 50 N PRO A 5 3.317 -5.024 -2.276 1.00 0.00 N ATOM 51 CA PRO A 5 4.178 -6.079 -2.871 1.00 0.00 C ATOM 52 C PRO A 5 5.528 -6.184 -2.152 1.00 0.00 C ATOM 53 O PRO A 5 6.337 -7.033 -2.470 1.00 0.00 O ATOM 54 CB PRO A 5 4.374 -5.610 -4.311 1.00 0.00 C ATOM 55 CG PRO A 5 4.168 -4.131 -4.258 1.00 0.00 C ATOM 56 CD PRO A 5 3.149 -3.882 -3.180 1.00 0.00 C ATOM 0 HA PRO A 5 3.730 -7.069 -2.794 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.370 -5.858 -4.677 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.660 -6.086 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.103 -3.617 -4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.817 -3.753 -5.218 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.329 -2.936 -2.669 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.138 -3.837 -3.586 1.00 0.00 H new ATOM 64 N SER A 6 5.789 -5.341 -1.191 1.00 0.00 N ATOM 65 CA SER A 6 7.099 -5.430 -0.486 1.00 0.00 C ATOM 66 C SER A 6 7.157 -4.452 0.688 1.00 0.00 C ATOM 67 O SER A 6 6.254 -3.671 0.911 1.00 0.00 O ATOM 68 CB SER A 6 8.140 -5.055 -1.539 1.00 0.00 C ATOM 69 OG SER A 6 7.502 -4.366 -2.608 1.00 0.00 O ATOM 0 H SER A 6 5.162 -4.604 -0.867 1.00 0.00 H new ATOM 0 HA SER A 6 7.267 -6.424 -0.071 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.912 -4.426 -1.096 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.635 -5.951 -1.913 1.00 0.00 H new ATOM 0 HG SER A 6 8.168 -4.123 -3.284 1.00 0.00 H new ATOM 75 N ILE A 7 8.225 -4.493 1.436 1.00 0.00 N ATOM 76 CA ILE A 7 8.368 -3.570 2.597 1.00 0.00 C ATOM 77 C ILE A 7 8.501 -2.131 2.102 1.00 0.00 C ATOM 78 O ILE A 7 8.021 -1.202 2.721 1.00 0.00 O ATOM 79 CB ILE A 7 9.653 -4.017 3.291 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.634 -5.537 3.465 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.755 -3.350 4.664 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.749 -6.165 2.625 1.00 0.00 C ATOM 0 H ILE A 7 9.009 -5.130 1.292 1.00 0.00 H new ATOM 0 HA ILE A 7 7.509 -3.601 3.267 1.00 0.00 H new ATOM 0 HB ILE A 7 10.511 -3.728 2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.768 -5.794 4.516 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.667 -5.936 3.160 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.673 -3.671 5.157 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.768 -2.267 4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.897 -3.637 5.272 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.733 -7.248 2.751 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.595 -5.919 1.574 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.713 -5.776 2.951 1.00 0.00 H new ATOM 94 N VAL A 8 9.150 -1.944 0.988 1.00 0.00 N ATOM 95 CA VAL A 8 9.314 -0.565 0.445 1.00 0.00 C ATOM 96 C VAL A 8 7.959 -0.024 -0.018 1.00 0.00 C ATOM 97 O VAL A 8 7.579 1.083 0.308 1.00 0.00 O ATOM 98 CB VAL A 8 10.275 -0.707 -0.737 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.850 0.665 -1.091 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.420 -1.651 -0.360 1.00 0.00 C ATOM 0 H VAL A 8 9.574 -2.685 0.429 1.00 0.00 H new ATOM 0 HA VAL A 8 9.699 0.131 1.190 1.00 0.00 H new ATOM 0 HB VAL A 8 9.736 -1.113 -1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.535 0.566 -1.933 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.039 1.341 -1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.387 1.067 -0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.103 -1.750 -1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.958 -1.246 0.497 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.015 -2.630 -0.104 1.00 0.00 H new ATOM 110 N ALA A 9 7.223 -0.800 -0.769 1.00 0.00 N ATOM 111 CA ALA A 9 5.888 -0.330 -1.242 1.00 0.00 C ATOM 112 C ALA A 9 5.015 0.025 -0.039 1.00 0.00 C ATOM 113 O ALA A 9 4.210 0.935 -0.084 1.00 0.00 O ATOM 114 CB ALA A 9 5.290 -1.517 -1.999 1.00 0.00 C ATOM 0 H ALA A 9 7.488 -1.736 -1.075 1.00 0.00 H new ATOM 0 HA ALA A 9 5.958 0.557 -1.871 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.304 -1.247 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.940 -1.781 -2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.199 -2.369 -1.326 1.00 0.00 H new ATOM 120 N ARG A 10 5.175 -0.690 1.040 1.00 0.00 N ATOM 121 CA ARG A 10 4.368 -0.404 2.253 1.00 0.00 C ATOM 122 C ARG A 10 4.945 0.826 2.964 1.00 0.00 C ATOM 123 O ARG A 10 4.224 1.699 3.403 1.00 0.00 O ATOM 124 CB ARG A 10 4.489 -1.697 3.085 1.00 0.00 C ATOM 125 CG ARG A 10 4.971 -1.415 4.513 1.00 0.00 C ATOM 126 CD ARG A 10 5.475 -2.717 5.137 1.00 0.00 C ATOM 127 NE ARG A 10 4.244 -3.439 5.562 1.00 0.00 N ATOM 128 CZ ARG A 10 4.153 -3.915 6.774 1.00 0.00 C ATOM 129 NH1 ARG A 10 5.012 -4.804 7.192 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.203 -3.503 7.565 1.00 0.00 N ATOM 0 H ARG A 10 5.834 -1.463 1.131 1.00 0.00 H new ATOM 0 HA ARG A 10 3.323 -0.164 2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.521 -2.198 3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.183 -2.380 2.596 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.767 -0.671 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.158 -1.002 5.110 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.049 -3.303 4.419 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.131 -2.521 5.985 1.00 0.00 H new ATOM 0 HE ARG A 10 3.472 -3.562 4.906 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.755 -5.127 6.572 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.941 -5.176 8.139 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.531 -2.809 7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.131 -3.874 8.512 1.00 0.00 H new ATOM 144 N SER A 11 6.242 0.899 3.067 1.00 0.00 N ATOM 145 CA SER A 11 6.871 2.074 3.736 1.00 0.00 C ATOM 146 C SER A 11 6.451 3.364 3.027 1.00 0.00 C ATOM 147 O SER A 11 6.009 4.310 3.648 1.00 0.00 O ATOM 148 CB SER A 11 8.376 1.851 3.596 1.00 0.00 C ATOM 149 OG SER A 11 8.791 2.243 2.294 1.00 0.00 O ATOM 0 H SER A 11 6.894 0.197 2.718 1.00 0.00 H new ATOM 0 HA SER A 11 6.571 2.169 4.779 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.912 2.428 4.350 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.617 0.802 3.766 1.00 0.00 H new ATOM 0 HG SER A 11 8.408 1.631 1.631 1.00 0.00 H new ATOM 155 N ASN A 12 6.577 3.406 1.727 1.00 0.00 N ATOM 156 CA ASN A 12 6.173 4.633 0.980 1.00 0.00 C ATOM 157 C ASN A 12 4.659 4.815 1.082 1.00 0.00 C ATOM 158 O ASN A 12 4.172 5.854 1.481 1.00 0.00 O ATOM 159 CB ASN A 12 6.578 4.386 -0.477 1.00 0.00 C ATOM 160 CG ASN A 12 7.946 3.704 -0.534 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.846 4.053 0.202 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.138 2.736 -1.389 1.00 0.00 N ATOM 0 H ASN A 12 6.941 2.646 1.152 1.00 0.00 H new ATOM 0 HA ASN A 12 6.646 5.531 1.378 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.832 3.763 -0.969 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.611 5.331 -1.019 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.045 2.272 -1.439 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.381 2.444 -2.007 1.00 0.00 H new ATOM 169 N PHE A 13 3.916 3.801 0.727 1.00 0.00 N ATOM 170 CA PHE A 13 2.431 3.894 0.803 1.00 0.00 C ATOM 171 C PHE A 13 2.020 4.605 2.097 1.00 0.00 C ATOM 172 O PHE A 13 1.185 5.489 2.099 1.00 0.00 O ATOM 173 CB PHE A 13 1.953 2.440 0.807 1.00 0.00 C ATOM 174 CG PHE A 13 0.538 2.367 1.328 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.274 1.733 2.547 1.00 0.00 C ATOM 176 CD2 PHE A 13 -0.508 2.933 0.593 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.038 1.666 3.032 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.820 2.865 1.076 1.00 0.00 C ATOM 179 CZ PHE A 13 -2.085 2.232 2.296 1.00 0.00 C ATOM 0 H PHE A 13 4.276 2.909 0.387 1.00 0.00 H new ATOM 0 HA PHE A 13 2.000 4.462 -0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.000 2.030 -0.202 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.611 1.833 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.082 1.295 3.114 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.304 3.423 -0.348 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.242 1.178 3.974 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.628 3.301 0.507 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.097 2.180 2.669 1.00 0.00 H new ATOM 189 N ASN A 14 2.613 4.228 3.195 1.00 0.00 N ATOM 190 CA ASN A 14 2.272 4.882 4.490 1.00 0.00 C ATOM 191 C ASN A 14 2.944 6.249 4.554 1.00 0.00 C ATOM 192 O ASN A 14 2.465 7.167 5.189 1.00 0.00 O ATOM 193 CB ASN A 14 2.835 3.949 5.564 1.00 0.00 C ATOM 194 CG ASN A 14 1.817 2.851 5.876 1.00 0.00 C ATOM 195 OD1 ASN A 14 0.843 3.086 6.561 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.004 1.649 5.399 1.00 0.00 N ATOM 0 H ASN A 14 3.320 3.495 3.252 1.00 0.00 H new ATOM 0 HA ASN A 14 1.201 5.039 4.619 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.770 3.505 5.221 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.063 4.514 6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.332 0.909 5.602 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.822 1.450 4.823 1.00 0.00 H new ATOM 203 N VAL A 15 4.054 6.387 3.886 1.00 0.00 N ATOM 204 CA VAL A 15 4.775 7.688 3.882 1.00 0.00 C ATOM 205 C VAL A 15 4.022 8.689 2.995 1.00 0.00 C ATOM 206 O VAL A 15 4.110 9.886 3.178 1.00 0.00 O ATOM 207 CB VAL A 15 6.165 7.341 3.319 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.511 8.213 2.104 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.212 7.558 4.409 1.00 0.00 C ATOM 0 H VAL A 15 4.496 5.648 3.339 1.00 0.00 H new ATOM 0 HA VAL A 15 4.850 8.155 4.864 1.00 0.00 H new ATOM 0 HB VAL A 15 6.156 6.299 2.998 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.499 7.942 1.731 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.771 8.054 1.320 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.509 9.263 2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.200 7.314 4.018 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.195 8.600 4.728 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.990 6.915 5.260 1.00 0.00 H new ATOM 219 N CYS A 16 3.290 8.199 2.036 1.00 0.00 N ATOM 220 CA CYS A 16 2.534 9.107 1.130 1.00 0.00 C ATOM 221 C CYS A 16 1.211 9.522 1.791 1.00 0.00 C ATOM 222 O CYS A 16 0.662 10.566 1.499 1.00 0.00 O ATOM 223 CB CYS A 16 2.308 8.269 -0.136 1.00 0.00 C ATOM 224 SG CYS A 16 0.793 8.784 -0.981 1.00 0.00 S ATOM 0 H CYS A 16 3.182 7.204 1.839 1.00 0.00 H new ATOM 0 HA CYS A 16 3.059 10.035 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.160 8.378 -0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.243 7.213 0.127 1.00 0.00 H new ATOM 229 N ARG A 17 0.707 8.719 2.686 1.00 0.00 N ATOM 230 CA ARG A 17 -0.564 9.070 3.376 1.00 0.00 C ATOM 231 C ARG A 17 -0.257 9.972 4.573 1.00 0.00 C ATOM 232 O ARG A 17 -1.143 10.425 5.272 1.00 0.00 O ATOM 233 CB ARG A 17 -1.139 7.732 3.843 1.00 0.00 C ATOM 234 CG ARG A 17 -2.314 7.981 4.790 1.00 0.00 C ATOM 235 CD ARG A 17 -3.374 8.821 4.076 1.00 0.00 C ATOM 236 NE ARG A 17 -4.393 9.120 5.120 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.659 8.932 4.870 1.00 0.00 C ATOM 238 NH1 ARG A 17 -6.223 9.537 3.861 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.362 8.137 5.631 1.00 0.00 N ATOM 0 H ARG A 17 1.123 7.832 2.970 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.263 9.606 2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.468 7.147 2.984 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.368 7.150 4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.743 7.032 5.112 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.970 8.496 5.687 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.945 9.737 3.669 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.813 8.276 3.240 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.100 9.472 6.031 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.674 10.158 3.267 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.213 9.389 3.666 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.921 7.664 6.420 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.352 7.989 5.437 1.00 0.00 H new ATOM 253 N LEU A 18 0.999 10.239 4.806 1.00 0.00 N ATOM 254 CA LEU A 18 1.390 11.108 5.938 1.00 0.00 C ATOM 255 C LEU A 18 0.993 12.561 5.660 1.00 0.00 C ATOM 256 O LEU A 18 0.391 13.205 6.496 1.00 0.00 O ATOM 257 CB LEU A 18 2.906 10.963 6.005 1.00 0.00 C ATOM 258 CG LEU A 18 3.302 10.371 7.356 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.822 10.422 7.514 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.648 11.179 8.478 1.00 0.00 C ATOM 0 H LEU A 18 1.777 9.884 4.249 1.00 0.00 H new ATOM 0 HA LEU A 18 0.902 10.832 6.873 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.256 10.320 5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.381 11.934 5.868 1.00 0.00 H new ATOM 0 HG LEU A 18 2.967 9.335 7.408 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.102 9.999 8.479 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.290 9.846 6.716 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.159 11.457 7.460 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.930 10.757 9.442 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.983 12.215 8.423 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.564 11.142 8.369 1.00 0.00 H new ATOM 272 N PRO A 19 1.344 13.037 4.490 1.00 0.00 N ATOM 273 CA PRO A 19 1.011 14.432 4.118 1.00 0.00 C ATOM 274 C PRO A 19 -0.494 14.597 3.917 1.00 0.00 C ATOM 275 O PRO A 19 -1.199 15.049 4.798 1.00 0.00 O ATOM 276 CB PRO A 19 1.781 14.657 2.818 1.00 0.00 C ATOM 277 CG PRO A 19 1.989 13.291 2.250 1.00 0.00 C ATOM 278 CD PRO A 19 2.068 12.341 3.416 1.00 0.00 C ATOM 0 HA PRO A 19 1.281 15.154 4.888 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.219 15.289 2.131 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.732 15.156 3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.169 13.020 1.586 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.904 13.254 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.608 11.381 3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.102 12.139 3.697 1.00 0.00 H new ATOM 286 N GLY A 20 -0.998 14.240 2.773 1.00 0.00 N ATOM 287 CA GLY A 20 -2.456 14.388 2.535 1.00 0.00 C ATOM 288 C GLY A 20 -2.876 13.496 1.372 1.00 0.00 C ATOM 289 O GLY A 20 -3.782 13.817 0.631 1.00 0.00 O ATOM 0 H GLY A 20 -0.465 13.853 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.011 14.117 3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.695 15.428 2.314 1.00 0.00 H new ATOM 293 N THR A 21 -2.231 12.374 1.203 1.00 0.00 N ATOM 294 CA THR A 21 -2.607 11.479 0.095 1.00 0.00 C ATOM 295 C THR A 21 -3.459 10.330 0.606 1.00 0.00 C ATOM 296 O THR A 21 -3.155 9.720 1.611 1.00 0.00 O ATOM 297 CB THR A 21 -1.313 10.900 -0.451 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.316 11.910 -0.507 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.574 10.336 -1.852 1.00 0.00 C ATOM 0 H THR A 21 -1.462 12.047 1.788 1.00 0.00 H new ATOM 0 HA THR A 21 -3.172 12.027 -0.659 1.00 0.00 H new ATOM 0 HB THR A 21 -0.961 10.103 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.407 11.691 0.118 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.651 9.918 -2.254 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.332 9.555 -1.794 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.925 11.134 -2.506 1.00 0.00 H new ATOM 307 N PRO A 22 -4.466 10.047 -0.140 1.00 0.00 N ATOM 308 CA PRO A 22 -5.352 8.925 0.182 1.00 0.00 C ATOM 309 C PRO A 22 -4.613 7.629 -0.126 1.00 0.00 C ATOM 310 O PRO A 22 -4.127 7.433 -1.221 1.00 0.00 O ATOM 311 CB PRO A 22 -6.539 9.120 -0.750 1.00 0.00 C ATOM 312 CG PRO A 22 -5.998 9.918 -1.895 1.00 0.00 C ATOM 313 CD PRO A 22 -4.868 10.752 -1.345 1.00 0.00 C ATOM 0 HA PRO A 22 -5.664 8.882 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.938 8.164 -1.088 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.352 9.646 -0.250 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.644 9.263 -2.691 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.773 10.552 -2.326 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.045 10.828 -2.056 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.193 11.768 -1.123 1.00 0.00 H new ATOM 321 N GLU A 23 -4.510 6.768 0.842 1.00 0.00 N ATOM 322 CA GLU A 23 -3.794 5.465 0.658 1.00 0.00 C ATOM 323 C GLU A 23 -3.932 4.957 -0.781 1.00 0.00 C ATOM 324 O GLU A 23 -3.054 4.300 -1.305 1.00 0.00 O ATOM 325 CB GLU A 23 -4.485 4.506 1.629 1.00 0.00 C ATOM 326 CG GLU A 23 -3.938 4.727 3.040 1.00 0.00 C ATOM 327 CD GLU A 23 -4.463 3.631 3.971 1.00 0.00 C ATOM 328 OE1 GLU A 23 -5.405 2.957 3.590 1.00 0.00 O ATOM 329 OE2 GLU A 23 -3.912 3.484 5.051 1.00 0.00 O ATOM 0 H GLU A 23 -4.898 6.909 1.775 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.725 5.558 0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.562 4.671 1.615 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.317 3.474 1.320 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.848 4.714 3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.240 5.707 3.409 1.00 0.00 H new ATOM 336 N ALA A 24 -5.023 5.264 -1.427 1.00 0.00 N ATOM 337 CA ALA A 24 -5.215 4.811 -2.832 1.00 0.00 C ATOM 338 C ALA A 24 -4.047 5.287 -3.702 1.00 0.00 C ATOM 339 O ALA A 24 -3.428 4.510 -4.402 1.00 0.00 O ATOM 340 CB ALA A 24 -6.521 5.467 -3.284 1.00 0.00 C ATOM 0 H ALA A 24 -5.792 5.811 -1.040 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.254 3.725 -2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.734 5.181 -4.314 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.336 5.137 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.425 6.551 -3.220 1.00 0.00 H new ATOM 346 N LEU A 25 -3.742 6.558 -3.666 1.00 0.00 N ATOM 347 CA LEU A 25 -2.616 7.075 -4.496 1.00 0.00 C ATOM 348 C LEU A 25 -1.271 6.605 -3.933 1.00 0.00 C ATOM 349 O LEU A 25 -0.297 6.488 -4.650 1.00 0.00 O ATOM 350 CB LEU A 25 -2.726 8.597 -4.405 1.00 0.00 C ATOM 351 CG LEU A 25 -2.461 9.206 -5.781 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.449 10.345 -6.033 1.00 0.00 C ATOM 353 CD2 LEU A 25 -1.033 9.753 -5.832 1.00 0.00 C ATOM 0 H LEU A 25 -4.222 7.257 -3.100 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.669 6.717 -5.524 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.718 8.881 -4.054 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.009 8.982 -3.680 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.585 8.439 -6.546 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.260 10.780 -7.015 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.467 9.958 -5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.325 11.111 -5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.845 10.187 -6.814 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.909 10.519 -5.067 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.326 8.943 -5.652 1.00 0.00 H new ATOM 365 N CYS A 26 -1.207 6.343 -2.657 1.00 0.00 N ATOM 366 CA CYS A 26 0.082 5.890 -2.054 1.00 0.00 C ATOM 367 C CYS A 26 0.407 4.461 -2.492 1.00 0.00 C ATOM 368 O CYS A 26 1.555 4.061 -2.533 1.00 0.00 O ATOM 369 CB CYS A 26 -0.139 5.965 -0.545 1.00 0.00 C ATOM 370 SG CYS A 26 -0.634 7.648 -0.118 1.00 0.00 S ATOM 0 H CYS A 26 -1.988 6.422 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 26 0.924 6.506 -2.370 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.908 5.256 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.774 5.693 -0.015 1.00 0.00 H new ATOM 375 N ALA A 27 -0.587 3.691 -2.838 1.00 0.00 N ATOM 376 CA ALA A 27 -0.315 2.298 -3.289 1.00 0.00 C ATOM 377 C ALA A 27 -0.351 2.244 -4.808 1.00 0.00 C ATOM 378 O ALA A 27 0.154 1.335 -5.435 1.00 0.00 O ATOM 379 CB ALA A 27 -1.429 1.447 -2.680 1.00 0.00 C ATOM 0 H ALA A 27 -1.570 3.964 -2.828 1.00 0.00 H new ATOM 0 HA ALA A 27 0.665 1.938 -2.977 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.292 0.406 -2.971 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.396 1.527 -1.593 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.395 1.800 -3.040 1.00 0.00 H new ATOM 385 N THR A 28 -0.926 3.236 -5.390 1.00 0.00 N ATOM 386 CA THR A 28 -1.002 3.303 -6.871 1.00 0.00 C ATOM 387 C THR A 28 0.327 3.837 -7.411 1.00 0.00 C ATOM 388 O THR A 28 0.740 3.518 -8.507 1.00 0.00 O ATOM 389 CB THR A 28 -2.159 4.271 -7.152 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.373 3.538 -7.241 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.917 5.021 -8.462 1.00 0.00 C ATOM 0 H THR A 28 -1.357 4.021 -4.902 1.00 0.00 H new ATOM 0 HA THR A 28 -1.173 2.338 -7.348 1.00 0.00 H new ATOM 0 HB THR A 28 -2.223 4.995 -6.340 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.839 3.571 -6.380 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.746 5.704 -8.649 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.989 5.588 -8.391 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.844 4.307 -9.282 1.00 0.00 H new ATOM 399 N TYR A 29 1.003 4.643 -6.638 1.00 0.00 N ATOM 400 CA TYR A 29 2.308 5.192 -7.094 1.00 0.00 C ATOM 401 C TYR A 29 3.449 4.301 -6.600 1.00 0.00 C ATOM 402 O TYR A 29 4.428 4.090 -7.288 1.00 0.00 O ATOM 403 CB TYR A 29 2.406 6.580 -6.465 1.00 0.00 C ATOM 404 CG TYR A 29 3.756 7.173 -6.787 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.221 7.168 -8.107 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.544 7.720 -5.769 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.475 7.710 -8.409 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.798 8.265 -6.070 1.00 0.00 C ATOM 409 CZ TYR A 29 6.264 8.259 -7.391 1.00 0.00 C ATOM 410 OH TYR A 29 7.501 8.793 -7.688 1.00 0.00 O ATOM 0 H TYR A 29 0.706 4.944 -5.710 1.00 0.00 H new ATOM 0 HA TYR A 29 2.378 5.236 -8.181 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.612 7.223 -6.846 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.272 6.514 -5.385 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.612 6.746 -8.893 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.185 7.722 -4.750 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.834 7.705 -9.427 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.405 8.690 -5.284 1.00 0.00 H new ATOM 0 HH TYR A 29 7.916 9.132 -6.868 1.00 0.00 H new ATOM 420 N THR A 30 3.331 3.774 -5.411 1.00 0.00 N ATOM 421 CA THR A 30 4.411 2.896 -4.880 1.00 0.00 C ATOM 422 C THR A 30 4.167 1.442 -5.302 1.00 0.00 C ATOM 423 O THR A 30 5.013 0.588 -5.137 1.00 0.00 O ATOM 424 CB THR A 30 4.354 3.066 -3.357 1.00 0.00 C ATOM 425 OG1 THR A 30 5.640 2.814 -2.808 1.00 0.00 O ATOM 426 CG2 THR A 30 3.346 2.093 -2.754 1.00 0.00 C ATOM 0 H THR A 30 2.536 3.913 -4.787 1.00 0.00 H new ATOM 0 HA THR A 30 5.395 3.161 -5.266 1.00 0.00 H new ATOM 0 HB THR A 30 4.044 4.085 -3.124 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.172 2.293 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.316 2.224 -1.672 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.358 2.288 -3.171 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.643 1.070 -2.987 1.00 0.00 H new ATOM 434 N GLY A 31 3.019 1.160 -5.859 1.00 0.00 N ATOM 435 CA GLY A 31 2.730 -0.233 -6.304 1.00 0.00 C ATOM 436 C GLY A 31 1.777 -0.915 -5.319 1.00 0.00 C ATOM 437 O GLY A 31 0.881 -1.636 -5.711 1.00 0.00 O ATOM 0 H GLY A 31 2.271 1.833 -6.024 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.287 -0.220 -7.300 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.658 -0.800 -6.375 1.00 0.00 H new ATOM 441 N CYS A 32 1.965 -0.703 -4.044 1.00 0.00 N ATOM 442 CA CYS A 32 1.068 -1.354 -3.042 1.00 0.00 C ATOM 443 C CYS A 32 -0.386 -1.282 -3.509 1.00 0.00 C ATOM 444 O CYS A 32 -0.745 -0.468 -4.334 1.00 0.00 O ATOM 445 CB CYS A 32 1.262 -0.565 -1.746 1.00 0.00 C ATOM 446 SG CYS A 32 0.294 -1.339 -0.425 1.00 0.00 S ATOM 0 H CYS A 32 2.697 -0.110 -3.653 1.00 0.00 H new ATOM 0 HA CYS A 32 1.305 -2.409 -2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.317 -0.543 -1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.947 0.469 -1.885 1.00 0.00 H new ATOM 451 N ILE A 33 -1.230 -2.131 -2.995 1.00 0.00 N ATOM 452 CA ILE A 33 -2.656 -2.101 -3.426 1.00 0.00 C ATOM 453 C ILE A 33 -3.588 -2.406 -2.253 1.00 0.00 C ATOM 454 O ILE A 33 -3.286 -3.209 -1.392 1.00 0.00 O ATOM 455 CB ILE A 33 -2.779 -3.188 -4.493 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.277 -4.519 -3.931 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.943 -2.805 -5.716 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.460 -5.330 -3.397 1.00 0.00 C ATOM 0 H ILE A 33 -0.997 -2.840 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.938 -1.118 -3.804 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.824 -3.288 -4.785 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.759 -5.081 -4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -1.556 -4.340 -3.133 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.032 -3.582 -6.476 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.302 -1.859 -6.121 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.898 -2.701 -5.424 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.100 -6.278 -2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.959 -4.769 -2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.165 -5.522 -4.206 1.00 0.00 H new ATOM 470 N ILE A 34 -4.726 -1.772 -2.225 1.00 0.00 N ATOM 471 CA ILE A 34 -5.699 -2.016 -1.128 1.00 0.00 C ATOM 472 C ILE A 34 -6.829 -2.913 -1.635 1.00 0.00 C ATOM 473 O ILE A 34 -7.263 -2.796 -2.763 1.00 0.00 O ATOM 474 CB ILE A 34 -6.228 -0.630 -0.768 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.076 0.223 -0.233 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.314 -0.755 0.302 1.00 0.00 C ATOM 477 CD1 ILE A 34 -4.915 1.473 -1.100 1.00 0.00 C ATOM 0 H ILE A 34 -5.025 -1.090 -2.922 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.254 -2.517 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.653 -0.159 -1.655 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.271 0.508 0.801 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.152 -0.354 -0.235 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.690 0.236 0.557 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.132 -1.366 -0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.895 -1.224 1.192 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.094 2.079 -0.716 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.700 1.178 -2.127 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.837 2.054 -1.075 1.00 0.00 H new ATOM 489 N ILE A 35 -7.307 -3.811 -0.820 1.00 0.00 N ATOM 490 CA ILE A 35 -8.404 -4.709 -1.277 1.00 0.00 C ATOM 491 C ILE A 35 -9.349 -5.040 -0.118 1.00 0.00 C ATOM 492 O ILE A 35 -8.916 -5.323 0.980 1.00 0.00 O ATOM 493 CB ILE A 35 -7.706 -5.975 -1.790 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.572 -6.381 -0.841 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.123 -5.704 -3.179 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.153 -7.065 0.397 1.00 0.00 C ATOM 0 H ILE A 35 -6.988 -3.962 0.137 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.014 -4.243 -2.051 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.435 -6.783 -1.840 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.883 -7.055 -1.350 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.999 -5.502 -0.547 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.626 -6.602 -3.547 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.926 -5.428 -3.863 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.402 -4.889 -3.118 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.343 -7.352 1.068 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.824 -6.377 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.706 -7.954 0.095 1.00 0.00 H new ATOM 508 N PRO A 36 -10.620 -4.994 -0.411 1.00 0.00 N ATOM 509 CA PRO A 36 -11.647 -5.299 0.612 1.00 0.00 C ATOM 510 C PRO A 36 -11.755 -6.813 0.812 1.00 0.00 C ATOM 511 O PRO A 36 -12.784 -7.410 0.563 1.00 0.00 O ATOM 512 CB PRO A 36 -12.931 -4.744 0.005 1.00 0.00 C ATOM 513 CG PRO A 36 -12.701 -4.747 -1.476 1.00 0.00 C ATOM 514 CD PRO A 36 -11.213 -4.650 -1.707 1.00 0.00 C ATOM 0 HA PRO A 36 -11.423 -4.871 1.589 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.790 -5.360 0.271 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.135 -3.737 0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.099 -5.658 -1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.217 -3.909 -1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.887 -5.336 -2.488 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.924 -3.647 -2.023 1.00 0.00 H new ATOM 522 N GLY A 37 -10.699 -7.440 1.256 1.00 0.00 N ATOM 523 CA GLY A 37 -10.742 -8.909 1.466 1.00 0.00 C ATOM 524 C GLY A 37 -9.417 -9.373 2.064 1.00 0.00 C ATOM 525 O GLY A 37 -8.352 -8.947 1.663 1.00 0.00 O ATOM 0 H GLY A 37 -9.809 -6.995 1.481 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.565 -9.169 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.925 -9.418 0.520 1.00 0.00 H new ATOM 529 N ALA A 38 -9.483 -10.242 3.024 1.00 0.00 N ATOM 530 CA ALA A 38 -8.239 -10.750 3.671 1.00 0.00 C ATOM 531 C ALA A 38 -7.655 -11.916 2.869 1.00 0.00 C ATOM 532 O ALA A 38 -6.814 -12.652 3.346 1.00 0.00 O ATOM 533 CB ALA A 38 -8.688 -11.227 5.049 1.00 0.00 C ATOM 0 H ALA A 38 -10.351 -10.629 3.395 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.462 -9.987 3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.830 -11.619 5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.119 -10.392 5.600 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.436 -12.012 4.936 1.00 0.00 H new ATOM 539 N THR A 39 -8.100 -12.092 1.655 1.00 0.00 N ATOM 540 CA THR A 39 -7.576 -13.214 0.819 1.00 0.00 C ATOM 541 C THR A 39 -6.283 -12.802 0.114 1.00 0.00 C ATOM 542 O THR A 39 -5.809 -13.472 -0.782 1.00 0.00 O ATOM 543 CB THR A 39 -8.700 -13.507 -0.179 1.00 0.00 C ATOM 544 OG1 THR A 39 -8.756 -14.904 -0.430 1.00 0.00 O ATOM 545 CG2 THR A 39 -8.461 -12.761 -1.492 1.00 0.00 C ATOM 0 H THR A 39 -8.804 -11.508 1.204 1.00 0.00 H new ATOM 0 HA THR A 39 -7.322 -14.096 1.407 1.00 0.00 H new ATOM 0 HB THR A 39 -9.645 -13.169 0.247 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.476 -15.093 -1.067 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.270 -12.982 -2.188 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.430 -11.688 -1.301 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.513 -13.080 -1.924 1.00 0.00 H new ATOM 553 N CYS A 40 -5.727 -11.703 0.521 1.00 0.00 N ATOM 554 CA CYS A 40 -4.461 -11.205 -0.100 1.00 0.00 C ATOM 555 C CYS A 40 -3.551 -12.376 -0.485 1.00 0.00 C ATOM 556 O CYS A 40 -3.455 -13.350 0.235 1.00 0.00 O ATOM 557 CB CYS A 40 -3.803 -10.354 0.986 1.00 0.00 C ATOM 558 SG CYS A 40 -4.168 -8.606 0.688 1.00 0.00 S ATOM 0 H CYS A 40 -6.096 -11.115 1.268 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.647 -10.640 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.171 -10.651 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.725 -10.516 0.987 1.00 0.00 H new ATOM 563 N PRO A 41 -2.917 -12.240 -1.619 1.00 0.00 N ATOM 564 CA PRO A 41 -2.008 -13.302 -2.122 1.00 0.00 C ATOM 565 C PRO A 41 -0.718 -13.346 -1.298 1.00 0.00 C ATOM 566 O PRO A 41 -0.591 -12.689 -0.286 1.00 0.00 O ATOM 567 CB PRO A 41 -1.713 -12.872 -3.555 1.00 0.00 C ATOM 568 CG PRO A 41 -1.926 -11.391 -3.563 1.00 0.00 C ATOM 569 CD PRO A 41 -2.987 -11.096 -2.535 1.00 0.00 C ATOM 0 HA PRO A 41 -2.445 -14.299 -2.057 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.693 -13.126 -3.842 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.376 -13.371 -4.262 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.001 -10.867 -3.324 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.240 -11.051 -4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.792 -10.157 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.973 -11.009 -2.992 1.00 0.00 H new ATOM 577 N GLY A 42 0.242 -14.116 -1.733 1.00 0.00 N ATOM 578 CA GLY A 42 1.525 -14.201 -0.983 1.00 0.00 C ATOM 579 C GLY A 42 2.514 -13.180 -1.546 1.00 0.00 C ATOM 580 O GLY A 42 3.629 -13.059 -1.078 1.00 0.00 O ATOM 0 H GLY A 42 0.192 -14.689 -2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.353 -14.010 0.076 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.939 -15.206 -1.063 1.00 0.00 H new ATOM 584 N ASP A 43 2.117 -12.439 -2.546 1.00 0.00 N ATOM 585 CA ASP A 43 3.037 -11.424 -3.131 1.00 0.00 C ATOM 586 C ASP A 43 2.572 -10.020 -2.750 1.00 0.00 C ATOM 587 O ASP A 43 3.259 -9.047 -2.977 1.00 0.00 O ATOM 588 CB ASP A 43 2.949 -11.628 -4.644 1.00 0.00 C ATOM 589 CG ASP A 43 4.301 -12.105 -5.176 1.00 0.00 C ATOM 590 OD1 ASP A 43 4.553 -13.298 -5.111 1.00 0.00 O ATOM 591 OD2 ASP A 43 5.062 -11.271 -5.638 1.00 0.00 O ATOM 0 H ASP A 43 1.196 -12.493 -2.982 1.00 0.00 H new ATOM 0 HA ASP A 43 4.059 -11.533 -2.769 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.176 -12.360 -4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.663 -10.696 -5.131 1.00 0.00 H new ATOM 596 N TYR A 44 1.411 -9.910 -2.167 1.00 0.00 N ATOM 597 CA TYR A 44 0.901 -8.568 -1.765 1.00 0.00 C ATOM 598 C TYR A 44 0.677 -8.521 -0.253 1.00 0.00 C ATOM 599 O TYR A 44 0.173 -7.553 0.280 1.00 0.00 O ATOM 600 CB TYR A 44 -0.427 -8.407 -2.507 1.00 0.00 C ATOM 601 CG TYR A 44 -0.188 -8.407 -4.000 1.00 0.00 C ATOM 602 CD1 TYR A 44 -1.204 -8.830 -4.865 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.040 -7.976 -4.523 1.00 0.00 C ATOM 604 CE1 TYR A 44 -0.994 -8.826 -6.249 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.250 -7.974 -5.907 1.00 0.00 C ATOM 606 CZ TYR A 44 0.232 -8.398 -6.770 1.00 0.00 C ATOM 607 OH TYR A 44 0.438 -8.395 -8.133 1.00 0.00 O ATOM 0 H TYR A 44 0.792 -10.692 -1.951 1.00 0.00 H new ATOM 0 HA TYR A 44 1.603 -7.771 -2.009 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.104 -9.218 -2.239 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.910 -7.477 -2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -2.151 -9.160 -4.464 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.824 -7.646 -3.858 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.779 -9.153 -6.915 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.197 -7.646 -6.309 1.00 0.00 H new ATOM 0 HH TYR A 44 1.341 -8.068 -8.327 1.00 0.00 H new ATOM 617 N ALA A 45 1.050 -9.560 0.444 1.00 0.00 N ATOM 618 CA ALA A 45 0.858 -9.574 1.924 1.00 0.00 C ATOM 619 C ALA A 45 2.053 -8.918 2.625 1.00 0.00 C ATOM 620 O ALA A 45 2.403 -9.269 3.734 1.00 0.00 O ATOM 621 CB ALA A 45 0.764 -11.053 2.297 1.00 0.00 C ATOM 0 H ALA A 45 1.479 -10.399 0.054 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.029 -9.018 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.622 -11.148 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.080 -11.506 1.778 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.684 -11.561 2.006 1.00 0.00 H new ATOM 627 N ASN A 46 2.681 -7.966 1.989 1.00 0.00 N ATOM 628 CA ASN A 46 3.851 -7.290 2.622 1.00 0.00 C ATOM 629 C ASN A 46 3.544 -5.808 2.855 1.00 0.00 C ATOM 630 O ASN A 46 4.151 -5.230 3.741 1.00 0.00 O ATOM 631 CB ASN A 46 4.993 -7.447 1.618 1.00 0.00 C ATOM 632 CG ASN A 46 6.279 -7.812 2.360 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.854 -6.988 3.044 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.757 -9.021 2.254 1.00 0.00 N ATOM 635 OXT ASN A 46 2.708 -5.277 2.142 1.00 0.00 O ATOM 0 H ASN A 46 2.435 -7.627 1.059 1.00 0.00 H new ATOM 0 HA ASN A 46 4.099 -7.720 3.592 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.748 -8.221 0.891 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.132 -6.520 1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.614 -9.276 2.745 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.274 -9.712 1.680 1.00 0.00 H new TER 642 ASN A 46