USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 0 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 -43:sc= 0.126 USER MOD Single : A 6 SER OG : rot 180:sc= 0.827 USER MOD Single : A 11 SER OG : rot -27:sc= 0.907 USER MOD Single : A 12 ASN : amide:sc= -0.364 X(o=-0.36,f=-0.73) USER MOD Single : A 14 ASN : amide:sc= -0.383 K(o=-0.38,f=-1.3) USER MOD Single : A 28 THR OG1 : rot -16:sc= 0.416 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 88:sc= 0.547 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= -5.38! C(o=-5.4!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 -2.179 -4.328 2.444 1.00 0.00 N ATOM 9 CA THR A 2 -1.849 -3.202 1.509 1.00 0.00 C ATOM 10 C THR A 2 -0.750 -3.504 0.506 1.00 0.00 C ATOM 11 O THR A 2 0.117 -2.677 0.236 1.00 0.00 O ATOM 12 CB THR A 2 -1.460 -2.044 2.424 1.00 0.00 C ATOM 13 OG1 THR A 2 -0.296 -2.381 3.185 1.00 0.00 O ATOM 14 CG2 THR A 2 -2.572 -1.638 3.397 1.00 0.00 C ATOM 0 HA THR A 2 -2.708 -2.986 0.873 1.00 0.00 H new ATOM 0 HB THR A 2 -1.266 -1.197 1.765 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.373 -3.302 3.511 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.228 -0.810 4.017 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.453 -1.329 2.834 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.827 -2.486 4.033 1.00 0.00 H new ATOM 15 N CYS A 3 -0.944 -4.617 -0.173 1.00 0.00 N ATOM 16 CA CYS A 3 0.028 -5.215 -1.089 1.00 0.00 C ATOM 17 C CYS A 3 0.372 -4.286 -2.266 1.00 0.00 C ATOM 18 O CYS A 3 -0.510 -3.837 -3.009 1.00 0.00 O ATOM 19 CB CYS A 3 -0.316 -6.622 -1.553 1.00 0.00 C ATOM 20 SG CYS A 3 -0.467 -7.700 -0.088 1.00 0.00 S ATOM 0 H CYS A 3 -1.809 -5.154 -0.105 1.00 0.00 H new ATOM 0 HA CYS A 3 0.930 -5.333 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.249 -6.617 -2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.458 -6.999 -2.222 1.00 0.00 H new ATOM 21 N CYS A 4 1.635 -3.889 -2.310 1.00 0.00 N ATOM 22 CA CYS A 4 2.109 -2.847 -3.258 1.00 0.00 C ATOM 23 C CYS A 4 3.124 -3.523 -4.197 1.00 0.00 C ATOM 24 O CYS A 4 4.006 -4.232 -3.724 1.00 0.00 O ATOM 25 CB CYS A 4 2.791 -1.749 -2.444 1.00 0.00 C ATOM 26 SG CYS A 4 1.638 -0.554 -1.674 1.00 0.00 S ATOM 0 H CYS A 4 2.365 -4.264 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 4 1.295 -2.411 -3.838 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.391 -2.213 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.478 -1.206 -3.093 1.00 0.00 H new ATOM 27 N PRO A 5 3.058 -3.207 -5.489 1.00 0.00 N ATOM 28 CA PRO A 5 3.872 -3.919 -6.495 1.00 0.00 C ATOM 29 C PRO A 5 5.377 -3.603 -6.505 1.00 0.00 C ATOM 30 O PRO A 5 6.113 -4.259 -7.248 1.00 0.00 O ATOM 31 CB PRO A 5 3.123 -3.696 -7.799 1.00 0.00 C ATOM 32 CG PRO A 5 2.518 -2.311 -7.613 1.00 0.00 C ATOM 33 CD PRO A 5 2.089 -2.292 -6.140 1.00 0.00 C ATOM 0 HA PRO A 5 3.955 -4.981 -6.262 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.791 -3.733 -8.660 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.356 -4.454 -7.959 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.243 -1.526 -7.828 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.669 -2.153 -8.279 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.140 -1.288 -5.720 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.063 -2.638 -6.016 1.00 0.00 H new ATOM 34 N SER A 6 5.857 -2.692 -5.646 1.00 0.00 N ATOM 35 CA SER A 6 7.309 -2.554 -5.414 1.00 0.00 C ATOM 36 C SER A 6 7.536 -1.905 -4.039 1.00 0.00 C ATOM 37 O SER A 6 6.626 -1.296 -3.460 1.00 0.00 O ATOM 38 CB SER A 6 8.001 -1.718 -6.497 1.00 0.00 C ATOM 39 OG SER A 6 7.724 -0.318 -6.356 1.00 0.00 O ATOM 0 H SER A 6 5.277 -2.049 -5.108 1.00 0.00 H new ATOM 0 HA SER A 6 7.747 -3.551 -5.449 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.078 -1.881 -6.448 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.672 -2.055 -7.480 1.00 0.00 H new ATOM 0 HG SER A 6 8.184 0.179 -7.064 1.00 0.00 H new ATOM 40 N ILE A 7 8.777 -1.948 -3.584 1.00 0.00 N ATOM 41 CA ILE A 7 9.264 -1.298 -2.365 1.00 0.00 C ATOM 42 C ILE A 7 9.276 0.231 -2.489 1.00 0.00 C ATOM 43 O ILE A 7 9.039 0.921 -1.494 1.00 0.00 O ATOM 44 CB ILE A 7 10.609 -1.861 -1.899 1.00 0.00 C ATOM 45 CG1 ILE A 7 11.798 -2.362 -2.744 1.00 0.00 C ATOM 46 CG2 ILE A 7 10.416 -2.810 -0.706 1.00 0.00 C ATOM 47 CD1 ILE A 7 12.324 -1.242 -3.680 1.00 0.00 C ATOM 0 H ILE A 7 9.512 -2.459 -4.073 1.00 0.00 H new ATOM 0 HA ILE A 7 8.548 -1.537 -1.579 1.00 0.00 H new ATOM 0 HB ILE A 7 11.016 -0.859 -1.767 1.00 0.00 H new ATOM 0 HG12 ILE A 7 12.600 -2.698 -2.087 1.00 0.00 H new ATOM 0 HG13 ILE A 7 11.490 -3.223 -3.338 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.384 -3.199 -0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.956 -2.267 0.120 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.771 -3.638 -1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 7 13.162 -1.621 -4.265 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.526 -0.925 -4.352 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.653 -0.393 -3.082 1.00 0.00 H new ATOM 48 N VAL A 8 9.333 0.747 -3.727 1.00 0.00 N ATOM 49 CA VAL A 8 9.259 2.183 -4.048 1.00 0.00 C ATOM 50 C VAL A 8 7.752 2.520 -3.983 1.00 0.00 C ATOM 51 O VAL A 8 7.360 3.538 -3.419 1.00 0.00 O ATOM 52 CB VAL A 8 9.733 2.432 -5.477 1.00 0.00 C ATOM 53 CG1 VAL A 8 9.998 3.883 -5.743 1.00 0.00 C ATOM 54 CG2 VAL A 8 11.092 1.666 -5.764 1.00 0.00 C ATOM 0 H VAL A 8 9.435 0.161 -4.556 1.00 0.00 H new ATOM 0 HA VAL A 8 9.873 2.777 -3.371 1.00 0.00 H new ATOM 0 HB VAL A 8 8.929 2.074 -6.120 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.333 4.009 -6.773 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.083 4.455 -5.586 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.771 4.242 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.409 1.859 -6.789 1.00 0.00 H new ATOM 0 HG22 VAL A 8 11.860 2.016 -5.074 1.00 0.00 H new ATOM 0 HG23 VAL A 8 10.942 0.595 -5.626 1.00 0.00 H new ATOM 55 N ALA A 9 6.883 1.626 -4.495 1.00 0.00 N ATOM 56 CA ALA A 9 5.440 1.868 -4.433 1.00 0.00 C ATOM 57 C ALA A 9 4.863 1.805 -3.021 1.00 0.00 C ATOM 58 O ALA A 9 4.032 2.635 -2.684 1.00 0.00 O ATOM 59 CB ALA A 9 4.660 0.908 -5.341 1.00 0.00 C ATOM 0 H ALA A 9 7.153 0.751 -4.945 1.00 0.00 H new ATOM 0 HA ALA A 9 5.318 2.891 -4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.594 1.121 -5.265 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.984 1.040 -6.373 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.847 -0.120 -5.030 1.00 0.00 H new ATOM 60 N ARG A 10 5.424 0.918 -2.193 1.00 0.00 N ATOM 61 CA ARG A 10 5.116 0.912 -0.751 1.00 0.00 C ATOM 62 C ARG A 10 5.702 2.124 -0.026 1.00 0.00 C ATOM 63 O ARG A 10 4.982 2.760 0.750 1.00 0.00 O ATOM 64 CB ARG A 10 5.462 -0.389 -0.017 1.00 0.00 C ATOM 65 CG ARG A 10 4.869 -0.380 1.403 1.00 0.00 C ATOM 66 CD ARG A 10 3.344 -0.277 1.445 1.00 0.00 C ATOM 67 NE ARG A 10 2.665 -1.237 2.320 1.00 0.00 N ATOM 68 CZ ARG A 10 2.669 -2.569 2.249 1.00 0.00 C ATOM 69 NH1 ARG A 10 2.800 -3.133 1.068 1.00 0.00 N ATOM 70 NH2 ARG A 10 2.635 -3.318 3.331 1.00 0.00 N ATOM 0 H ARG A 10 6.087 0.201 -2.488 1.00 0.00 H new ATOM 0 HA ARG A 10 4.029 0.981 -0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.074 -1.242 -0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.544 -0.507 0.035 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.175 -1.291 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.294 0.457 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.075 0.730 1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.962 -0.403 0.432 1.00 0.00 H new ATOM 0 HE ARG A 10 2.119 -0.835 3.082 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.895 -2.554 0.234 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.806 -4.150 0.986 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.605 -2.882 4.253 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.639 -4.335 3.248 1.00 0.00 H new ATOM 71 N SER A 11 6.934 2.506 -0.348 1.00 0.00 N ATOM 72 CA SER A 11 7.533 3.718 0.279 1.00 0.00 C ATOM 73 C SER A 11 6.698 4.971 -0.025 1.00 0.00 C ATOM 74 O SER A 11 6.217 5.642 0.881 1.00 0.00 O ATOM 75 CB SER A 11 9.002 3.958 -0.084 1.00 0.00 C ATOM 76 OG SER A 11 9.194 4.245 -1.473 1.00 0.00 O ATOM 0 H SER A 11 7.535 2.023 -1.016 1.00 0.00 H new ATOM 0 HA SER A 11 7.516 3.519 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.387 4.787 0.509 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.586 3.077 0.184 1.00 0.00 H new ATOM 0 HG SER A 11 8.479 3.826 -1.996 1.00 0.00 H new ATOM 77 N ASN A 12 6.314 5.079 -1.295 1.00 0.00 N ATOM 78 CA ASN A 12 5.348 6.110 -1.783 1.00 0.00 C ATOM 79 C ASN A 12 3.948 5.934 -1.166 1.00 0.00 C ATOM 80 O ASN A 12 3.387 6.914 -0.696 1.00 0.00 O ATOM 81 CB ASN A 12 5.424 6.078 -3.315 1.00 0.00 C ATOM 82 CG ASN A 12 6.811 6.374 -3.910 1.00 0.00 C ATOM 83 OD1 ASN A 12 7.784 6.702 -3.243 1.00 0.00 O ATOM 84 ND2 ASN A 12 6.957 6.102 -5.185 1.00 0.00 N ATOM 0 H ASN A 12 6.654 4.461 -2.031 1.00 0.00 H new ATOM 0 HA ASN A 12 5.608 7.116 -1.452 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.102 5.095 -3.658 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.714 6.803 -3.713 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.879 6.164 -5.617 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.149 5.828 -5.744 1.00 0.00 H new ATOM 85 N PHE A 13 3.497 4.691 -0.974 1.00 0.00 N ATOM 86 CA PHE A 13 2.227 4.346 -0.299 1.00 0.00 C ATOM 87 C PHE A 13 2.258 4.892 1.156 1.00 0.00 C ATOM 88 O PHE A 13 1.305 5.536 1.593 1.00 0.00 O ATOM 89 CB PHE A 13 1.843 2.837 -0.272 1.00 0.00 C ATOM 90 CG PHE A 13 0.485 2.511 0.253 1.00 0.00 C ATOM 91 CD1 PHE A 13 0.252 2.430 1.625 1.00 0.00 C ATOM 92 CD2 PHE A 13 -0.450 2.114 -0.696 1.00 0.00 C ATOM 93 CE1 PHE A 13 -1.023 1.966 2.078 1.00 0.00 C ATOM 94 CE2 PHE A 13 -1.687 1.613 -0.262 1.00 0.00 C ATOM 95 CZ PHE A 13 -1.979 1.576 1.106 1.00 0.00 C ATOM 0 H PHE A 13 4.013 3.870 -1.289 1.00 0.00 H new ATOM 0 HA PHE A 13 1.454 4.816 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.921 2.446 -1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.580 2.307 0.332 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.019 2.712 2.332 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.228 2.190 -1.750 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.251 1.914 3.132 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.410 1.258 -0.981 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.954 1.243 1.429 1.00 0.00 H new ATOM 96 N ASN A 14 3.366 4.686 1.872 1.00 0.00 N ATOM 97 CA ASN A 14 3.516 5.188 3.258 1.00 0.00 C ATOM 98 C ASN A 14 3.732 6.711 3.302 1.00 0.00 C ATOM 99 O ASN A 14 3.272 7.329 4.272 1.00 0.00 O ATOM 100 CB ASN A 14 4.563 4.432 4.029 1.00 0.00 C ATOM 101 CG ASN A 14 4.399 2.905 4.029 1.00 0.00 C ATOM 102 OD1 ASN A 14 5.256 2.133 3.639 1.00 0.00 O ATOM 103 ND2 ASN A 14 3.251 2.490 4.484 1.00 0.00 N ATOM 0 H ASN A 14 4.178 4.176 1.523 1.00 0.00 H new ATOM 0 HA ASN A 14 2.570 4.997 3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.542 4.676 3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.555 4.782 5.061 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.048 1.491 4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.555 3.164 4.803 1.00 0.00 H new ATOM 104 N VAL A 15 4.339 7.332 2.278 1.00 0.00 N ATOM 105 CA VAL A 15 4.366 8.832 2.207 1.00 0.00 C ATOM 106 C VAL A 15 2.892 9.246 1.961 1.00 0.00 C ATOM 107 O VAL A 15 2.474 10.165 2.642 1.00 0.00 O ATOM 108 CB VAL A 15 5.309 9.389 1.157 1.00 0.00 C ATOM 109 CG1 VAL A 15 5.350 10.936 1.106 1.00 0.00 C ATOM 110 CG2 VAL A 15 6.824 8.987 1.297 1.00 0.00 C ATOM 0 H VAL A 15 4.806 6.855 1.507 1.00 0.00 H new ATOM 0 HA VAL A 15 4.765 9.251 3.131 1.00 0.00 H new ATOM 0 HB VAL A 15 4.871 8.940 0.266 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.046 11.256 0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.355 11.319 0.880 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.678 11.323 2.071 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.398 9.444 0.491 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.206 9.335 2.257 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.919 7.903 1.240 1.00 0.00 H new ATOM 111 N CYS A 16 2.104 8.520 1.144 1.00 0.00 N ATOM 112 CA CYS A 16 0.632 8.716 1.054 1.00 0.00 C ATOM 113 C CYS A 16 -0.078 8.768 2.415 1.00 0.00 C ATOM 114 O CYS A 16 -0.884 9.664 2.672 1.00 0.00 O ATOM 115 CB CYS A 16 -0.078 7.866 -0.045 1.00 0.00 C ATOM 116 SG CYS A 16 -1.884 7.923 0.171 1.00 0.00 S ATOM 0 H CYS A 16 2.459 7.786 0.531 1.00 0.00 H new ATOM 0 HA CYS A 16 0.518 9.730 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.188 8.243 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.268 6.834 0.006 1.00 0.00 H new ATOM 117 N ARG A 17 0.361 7.893 3.316 1.00 0.00 N ATOM 118 CA ARG A 17 -0.019 7.895 4.773 1.00 0.00 C ATOM 119 C ARG A 17 0.257 9.145 5.573 1.00 0.00 C ATOM 120 O ARG A 17 -0.546 9.475 6.459 1.00 0.00 O ATOM 121 CB ARG A 17 -0.085 6.405 5.211 1.00 0.00 C ATOM 122 CG ARG A 17 -0.163 6.074 6.727 1.00 0.00 C ATOM 123 CD ARG A 17 0.723 6.895 7.667 1.00 0.00 C ATOM 124 NE ARG A 17 2.143 6.540 7.601 1.00 0.00 N ATOM 125 CZ ARG A 17 3.079 6.811 8.521 1.00 0.00 C ATOM 126 NH1 ARG A 17 2.800 7.446 9.655 1.00 0.00 N ATOM 127 NH2 ARG A 17 4.360 6.637 8.223 1.00 0.00 N ATOM 0 H ARG A 17 1.004 7.139 3.075 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.986 8.220 5.157 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.955 5.958 4.730 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.795 5.903 4.808 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.198 6.195 7.047 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.090 5.022 6.857 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.611 7.952 7.426 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.372 6.762 8.690 1.00 0.00 H new ATOM 0 HE ARG A 17 2.451 6.035 6.770 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.845 7.746 9.850 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.541 7.633 10.330 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.627 6.299 7.298 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.078 6.841 8.918 1.00 0.00 H new ATOM 154 N PRO A 22 -5.784 7.782 5.153 1.00 0.00 N ATOM 155 CA PRO A 22 -6.534 6.522 5.054 1.00 0.00 C ATOM 156 C PRO A 22 -5.955 5.580 4.001 1.00 0.00 C ATOM 157 O PRO A 22 -5.782 5.941 2.842 1.00 0.00 O ATOM 158 CB PRO A 22 -7.954 6.903 4.644 1.00 0.00 C ATOM 159 CG PRO A 22 -8.129 8.276 5.293 1.00 0.00 C ATOM 160 CD PRO A 22 -6.733 8.911 5.185 1.00 0.00 C ATOM 0 HA PRO A 22 -6.490 5.997 6.008 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.065 6.949 3.561 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.688 6.185 5.009 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.881 8.871 4.774 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.451 8.190 6.331 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -6.648 9.520 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.534 9.566 6.033 1.00 0.00 H new ATOM 161 N GLU A 23 -5.770 4.329 4.425 1.00 0.00 N ATOM 162 CA GLU A 23 -5.034 3.326 3.648 1.00 0.00 C ATOM 163 C GLU A 23 -5.577 3.114 2.207 1.00 0.00 C ATOM 164 O GLU A 23 -4.814 2.854 1.271 1.00 0.00 O ATOM 165 CB GLU A 23 -4.853 1.948 4.307 1.00 0.00 C ATOM 166 CG GLU A 23 -6.148 1.195 4.617 1.00 0.00 C ATOM 167 CD GLU A 23 -5.849 -0.171 5.224 1.00 0.00 C ATOM 168 OE1 GLU A 23 -5.663 -0.211 6.460 1.00 0.00 O ATOM 169 OE2 GLU A 23 -5.796 -1.143 4.442 1.00 0.00 O ATOM 0 H GLU A 23 -6.125 3.981 5.316 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.050 3.793 3.606 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.240 1.329 3.652 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.297 2.078 5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.757 1.779 5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.730 1.072 3.704 1.00 0.00 H new ATOM 170 N ALA A 24 -6.894 3.280 2.035 1.00 0.00 N ATOM 171 CA ALA A 24 -7.536 3.127 0.684 1.00 0.00 C ATOM 172 C ALA A 24 -7.191 4.245 -0.294 1.00 0.00 C ATOM 173 O ALA A 24 -6.994 3.974 -1.478 1.00 0.00 O ATOM 174 CB ALA A 24 -9.049 2.977 0.867 1.00 0.00 C ATOM 0 H ALA A 24 -7.542 3.516 2.786 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.127 2.227 0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.524 2.865 -0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.256 2.096 1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.445 3.862 1.364 1.00 0.00 H new ATOM 175 N LEU A 25 -7.001 5.461 0.224 1.00 0.00 N ATOM 176 CA LEU A 25 -6.522 6.575 -0.622 1.00 0.00 C ATOM 177 C LEU A 25 -5.133 6.289 -1.203 1.00 0.00 C ATOM 178 O LEU A 25 -4.965 6.259 -2.419 1.00 0.00 O ATOM 179 CB LEU A 25 -6.474 7.903 0.150 1.00 0.00 C ATOM 180 CG LEU A 25 -7.873 8.416 0.511 1.00 0.00 C ATOM 181 CD1 LEU A 25 -7.754 9.601 1.467 1.00 0.00 C ATOM 182 CD2 LEU A 25 -8.667 8.836 -0.743 1.00 0.00 C ATOM 0 H LEU A 25 -7.165 5.704 1.201 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.241 6.664 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.892 7.770 1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.959 8.652 -0.451 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.415 7.602 0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.750 9.964 1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.239 9.286 2.375 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.188 10.400 0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.653 9.194 -0.446 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.133 9.632 -1.262 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.777 7.979 -1.408 1.00 0.00 H new ATOM 183 N CYS A 26 -4.281 5.775 -0.319 1.00 0.00 N ATOM 184 CA CYS A 26 -2.923 5.232 -0.681 1.00 0.00 C ATOM 185 C CYS A 26 -3.068 4.117 -1.752 1.00 0.00 C ATOM 186 O CYS A 26 -2.415 4.268 -2.790 1.00 0.00 O ATOM 187 CB CYS A 26 -2.105 4.908 0.604 1.00 0.00 C ATOM 188 SG CYS A 26 -2.102 6.455 1.584 1.00 0.00 S ATOM 0 H CYS A 26 -4.490 5.712 0.677 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.303 5.979 -1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.560 4.090 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.090 4.599 0.356 1.00 0.00 H new ATOM 189 N ALA A 27 -4.035 3.184 -1.667 1.00 0.00 N ATOM 190 CA ALA A 27 -4.274 2.230 -2.814 1.00 0.00 C ATOM 191 C ALA A 27 -4.681 2.840 -4.139 1.00 0.00 C ATOM 192 O ALA A 27 -4.014 2.583 -5.144 1.00 0.00 O ATOM 193 CB ALA A 27 -5.223 1.073 -2.385 1.00 0.00 C ATOM 0 H ALA A 27 -4.649 3.056 -0.863 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.284 1.830 -3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.380 0.400 -3.228 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.774 0.522 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.180 1.486 -2.068 1.00 0.00 H new ATOM 194 N THR A 28 -5.622 3.765 -4.062 1.00 0.00 N ATOM 195 CA THR A 28 -6.108 4.511 -5.283 1.00 0.00 C ATOM 196 C THR A 28 -4.977 5.375 -5.894 1.00 0.00 C ATOM 197 O THR A 28 -4.925 5.547 -7.106 1.00 0.00 O ATOM 198 CB THR A 28 -7.317 5.321 -4.914 1.00 0.00 C ATOM 199 OG1 THR A 28 -7.146 6.393 -3.972 1.00 0.00 O ATOM 200 CG2 THR A 28 -8.529 4.516 -4.348 1.00 0.00 C ATOM 0 H THR A 28 -6.080 4.038 -3.193 1.00 0.00 H new ATOM 0 HA THR A 28 -6.398 3.801 -6.058 1.00 0.00 H new ATOM 0 HB THR A 28 -7.508 5.720 -5.910 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.293 6.282 -3.502 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.344 5.201 -4.116 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.864 3.792 -5.091 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.226 3.992 -3.441 1.00 0.00 H new ATOM 201 N TYR A 29 -4.078 5.890 -5.050 1.00 0.00 N ATOM 202 CA TYR A 29 -2.973 6.838 -5.425 1.00 0.00 C ATOM 203 C TYR A 29 -1.664 6.152 -5.859 1.00 0.00 C ATOM 204 O TYR A 29 -1.104 6.589 -6.863 1.00 0.00 O ATOM 205 CB TYR A 29 -2.882 8.004 -4.439 1.00 0.00 C ATOM 206 CG TYR A 29 -3.973 9.054 -4.678 1.00 0.00 C ATOM 207 CD1 TYR A 29 -5.362 8.761 -4.622 1.00 0.00 C ATOM 208 CD2 TYR A 29 -3.504 10.375 -4.784 1.00 0.00 C ATOM 209 CE1 TYR A 29 -6.288 9.820 -4.602 1.00 0.00 C ATOM 210 CE2 TYR A 29 -4.430 11.434 -4.764 1.00 0.00 C ATOM 211 CZ TYR A 29 -5.803 11.139 -4.670 1.00 0.00 C ATOM 212 OH TYR A 29 -6.703 12.156 -4.652 1.00 0.00 O ATOM 0 H TYR A 29 -4.081 5.666 -4.055 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.241 7.320 -6.365 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.964 7.623 -3.421 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.903 8.475 -4.526 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.703 7.737 -4.595 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -2.447 10.574 -4.880 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -7.348 9.625 -4.536 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -4.092 12.458 -4.820 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.230 13.013 -4.704 1.00 0.00 H new ATOM 213 N THR A 30 -1.180 5.081 -5.205 1.00 0.00 N ATOM 214 CA THR A 30 0.087 4.443 -5.626 1.00 0.00 C ATOM 215 C THR A 30 -0.059 3.094 -6.325 1.00 0.00 C ATOM 216 O THR A 30 0.939 2.408 -6.567 1.00 0.00 O ATOM 217 CB THR A 30 1.082 4.320 -4.461 1.00 0.00 C ATOM 218 OG1 THR A 30 0.478 3.606 -3.377 1.00 0.00 O ATOM 219 CG2 THR A 30 1.593 5.697 -4.050 1.00 0.00 C ATOM 0 H THR A 30 -1.632 4.645 -4.401 1.00 0.00 H new ATOM 0 HA THR A 30 0.479 5.128 -6.378 1.00 0.00 H new ATOM 0 HB THR A 30 1.952 3.746 -4.779 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.626 2.645 -3.496 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.296 5.592 -3.224 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.094 6.167 -4.896 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.754 6.318 -3.736 1.00 0.00 H new ATOM 220 N GLY A 31 -1.295 2.762 -6.687 1.00 0.00 N ATOM 221 CA GLY A 31 -1.626 1.528 -7.434 1.00 0.00 C ATOM 222 C GLY A 31 -1.271 0.274 -6.620 1.00 0.00 C ATOM 223 O GLY A 31 -0.568 -0.624 -7.093 1.00 0.00 O ATOM 0 H GLY A 31 -2.109 3.339 -6.474 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.689 1.520 -7.675 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.085 1.516 -8.380 1.00 0.00 H new ATOM 224 N CYS A 32 -1.778 0.256 -5.388 1.00 0.00 N ATOM 225 CA CYS A 32 -1.567 -0.887 -4.446 1.00 0.00 C ATOM 226 C CYS A 32 -2.959 -1.490 -4.272 1.00 0.00 C ATOM 227 O CYS A 32 -3.997 -0.863 -4.468 1.00 0.00 O ATOM 228 CB CYS A 32 -1.006 -0.437 -3.132 1.00 0.00 C ATOM 229 SG CYS A 32 0.677 0.281 -3.265 1.00 0.00 S ATOM 0 H CYS A 32 -2.342 1.013 -5.001 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.842 -1.603 -4.833 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.675 0.304 -2.694 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.978 -1.285 -2.448 1.00 0.00 H new ATOM 230 N ILE A 33 -2.927 -2.723 -3.795 1.00 0.00 N ATOM 231 CA ILE A 33 -4.151 -3.505 -3.631 1.00 0.00 C ATOM 232 C ILE A 33 -4.353 -3.975 -2.161 1.00 0.00 C ATOM 233 O ILE A 33 -3.571 -4.772 -1.636 1.00 0.00 O ATOM 234 CB ILE A 33 -4.290 -4.637 -4.619 1.00 0.00 C ATOM 235 CG1 ILE A 33 -3.131 -5.663 -4.496 1.00 0.00 C ATOM 236 CG2 ILE A 33 -4.367 -4.069 -6.077 1.00 0.00 C ATOM 237 CD1 ILE A 33 -3.255 -7.012 -5.297 1.00 0.00 C ATOM 0 H ILE A 33 -2.074 -3.206 -3.514 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.966 -2.820 -3.866 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.215 -5.166 -4.389 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.212 -5.169 -4.812 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.013 -5.910 -3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.467 -4.893 -6.784 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.230 -3.408 -6.165 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.458 -3.510 -6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.373 -7.626 -5.114 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.146 -7.549 -4.970 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.332 -6.797 -6.363 1.00 0.00 H new ATOM 238 N ILE A 34 -5.364 -3.438 -1.478 1.00 0.00 N ATOM 239 CA ILE A 34 -5.709 -3.876 -0.127 1.00 0.00 C ATOM 240 C ILE A 34 -6.508 -5.190 -0.279 1.00 0.00 C ATOM 241 O ILE A 34 -7.623 -5.188 -0.783 1.00 0.00 O ATOM 242 CB ILE A 34 -6.404 -2.800 0.714 1.00 0.00 C ATOM 243 CG1 ILE A 34 -5.372 -1.748 1.109 1.00 0.00 C ATOM 244 CG2 ILE A 34 -6.977 -3.398 2.027 1.00 0.00 C ATOM 245 CD1 ILE A 34 -5.961 -0.339 1.088 1.00 0.00 C ATOM 0 H ILE A 34 -5.961 -2.695 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.807 -4.062 0.455 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.215 -2.376 0.122 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.992 -1.968 2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.523 -1.797 0.427 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.464 -2.611 2.603 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.703 -4.174 1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.166 -3.829 2.615 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.194 0.380 1.375 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.317 -0.108 0.084 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.793 -0.282 1.790 1.00 0.00 H new ATOM 246 N ILE A 35 -5.872 -6.309 0.081 1.00 0.00 N ATOM 247 CA ILE A 35 -6.424 -7.672 -0.169 1.00 0.00 C ATOM 248 C ILE A 35 -6.601 -8.474 1.124 1.00 0.00 C ATOM 249 O ILE A 35 -5.660 -8.542 1.919 1.00 0.00 O ATOM 250 CB ILE A 35 -5.627 -8.379 -1.290 1.00 0.00 C ATOM 251 CG1 ILE A 35 -4.107 -8.246 -1.184 1.00 0.00 C ATOM 252 CG2 ILE A 35 -5.911 -7.946 -2.731 1.00 0.00 C ATOM 253 CD1 ILE A 35 -3.428 -9.408 -0.455 1.00 0.00 C ATOM 0 H ILE A 35 -4.967 -6.312 0.551 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.442 -7.583 -0.548 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.986 -9.392 -1.110 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.689 -8.167 -2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.869 -7.317 -0.665 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -5.285 -8.521 -3.414 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.961 -8.124 -2.964 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.690 -6.885 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.352 -9.238 -0.422 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.816 -9.476 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.632 -10.339 -0.984 1.00 0.00 H new ATOM 254 N PRO A 36 -7.801 -9.055 1.342 1.00 0.00 N ATOM 255 CA PRO A 36 -8.201 -9.758 2.576 1.00 0.00 C ATOM 256 C PRO A 36 -7.202 -10.643 3.326 1.00 0.00 C ATOM 257 O PRO A 36 -7.227 -10.723 4.544 1.00 0.00 O ATOM 258 CB PRO A 36 -9.440 -10.558 2.164 1.00 0.00 C ATOM 259 CG PRO A 36 -10.124 -9.604 1.197 1.00 0.00 C ATOM 260 CD PRO A 36 -8.952 -9.000 0.412 1.00 0.00 C ATOM 0 HA PRO A 36 -8.342 -8.988 3.335 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.176 -11.502 1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.074 -10.798 3.018 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.821 -10.126 0.542 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.694 -8.838 1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.752 -9.566 -0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.166 -7.975 0.109 1.00 0.00 H new ATOM 261 N GLY A 37 -6.400 -11.353 2.546 1.00 0.00 N ATOM 262 CA GLY A 37 -5.278 -12.191 3.037 1.00 0.00 C ATOM 263 C GLY A 37 -4.294 -11.346 3.858 1.00 0.00 C ATOM 264 O GLY A 37 -4.264 -10.124 3.775 1.00 0.00 O ATOM 0 H GLY A 37 -6.500 -11.374 1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.666 -13.005 3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.760 -12.646 2.193 1.00 0.00 H new ATOM 265 N ALA A 38 -3.463 -12.029 4.650 1.00 0.00 N ATOM 266 CA ALA A 38 -2.441 -11.358 5.489 1.00 0.00 C ATOM 267 C ALA A 38 -1.022 -11.348 4.900 1.00 0.00 C ATOM 268 O ALA A 38 -0.049 -10.973 5.549 1.00 0.00 O ATOM 269 CB ALA A 38 -2.480 -11.968 6.895 1.00 0.00 C ATOM 0 H ALA A 38 -3.470 -13.045 4.734 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.703 -10.301 5.529 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.733 -11.483 7.523 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.469 -11.820 7.328 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.266 -13.035 6.835 1.00 0.00 H new ATOM 270 N THR A 39 -0.965 -11.757 3.634 1.00 0.00 N ATOM 271 CA THR A 39 0.289 -11.705 2.824 1.00 0.00 C ATOM 272 C THR A 39 -0.074 -11.325 1.391 1.00 0.00 C ATOM 273 O THR A 39 -1.231 -11.296 0.972 1.00 0.00 O ATOM 274 CB THR A 39 1.052 -13.006 3.053 1.00 0.00 C ATOM 275 OG1 THR A 39 2.451 -12.715 2.968 1.00 0.00 O ATOM 276 CG2 THR A 39 0.822 -14.146 2.002 1.00 0.00 C ATOM 0 H THR A 39 -1.768 -12.133 3.129 1.00 0.00 H new ATOM 0 HA THR A 39 0.992 -10.928 3.124 1.00 0.00 H new ATOM 0 HB THR A 39 0.690 -13.366 4.016 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.965 -13.536 3.114 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.418 -15.017 2.274 1.00 0.00 H new ATOM 0 HG22 THR A 39 -0.233 -14.419 1.986 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.121 -13.796 1.014 1.00 0.00 H new ATOM 277 N CYS A 40 0.998 -11.065 0.667 1.00 0.00 N ATOM 278 CA CYS A 40 1.009 -10.429 -0.649 1.00 0.00 C ATOM 279 C CYS A 40 1.218 -11.405 -1.828 1.00 0.00 C ATOM 280 O CYS A 40 2.029 -12.330 -1.728 1.00 0.00 O ATOM 281 CB CYS A 40 1.984 -9.301 -0.618 1.00 0.00 C ATOM 282 SG CYS A 40 1.469 -7.936 0.487 1.00 0.00 S ATOM 0 H CYS A 40 1.935 -11.301 0.992 1.00 0.00 H new ATOM 0 HA CYS A 40 0.013 -10.033 -0.850 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.954 -9.676 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.114 -8.913 -1.628 1.00 0.00 H new ATOM 283 N PRO A 41 0.525 -11.148 -2.941 1.00 0.00 N ATOM 284 CA PRO A 41 0.677 -11.872 -4.218 1.00 0.00 C ATOM 285 C PRO A 41 2.149 -11.868 -4.661 1.00 0.00 C ATOM 286 O PRO A 41 2.837 -10.865 -4.512 1.00 0.00 O ATOM 287 CB PRO A 41 -0.140 -11.048 -5.222 1.00 0.00 C ATOM 288 CG PRO A 41 -1.228 -10.391 -4.384 1.00 0.00 C ATOM 289 CD PRO A 41 -0.536 -10.131 -3.043 1.00 0.00 C ATOM 0 HA PRO A 41 0.353 -12.910 -4.140 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.480 -10.303 -5.721 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.567 -11.681 -6.000 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.582 -9.466 -4.839 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.095 -11.042 -4.269 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.119 -9.125 -3.006 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.240 -10.215 -2.216 1.00 0.00 H new ATOM 290 N GLY A 42 2.484 -12.909 -5.413 1.00 0.00 N ATOM 291 CA GLY A 42 3.824 -13.099 -6.031 1.00 0.00 C ATOM 292 C GLY A 42 4.298 -11.936 -6.928 1.00 0.00 C ATOM 293 O GLY A 42 5.482 -11.771 -7.161 1.00 0.00 O ATOM 0 H GLY A 42 1.834 -13.666 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.556 -13.248 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.808 -14.013 -6.625 1.00 0.00 H new ATOM 294 N ASP A 43 3.335 -11.155 -7.419 1.00 0.00 N ATOM 295 CA ASP A 43 3.587 -9.973 -8.264 1.00 0.00 C ATOM 296 C ASP A 43 3.357 -8.621 -7.573 1.00 0.00 C ATOM 297 O ASP A 43 3.462 -7.573 -8.209 1.00 0.00 O ATOM 298 CB ASP A 43 2.726 -10.085 -9.557 1.00 0.00 C ATOM 299 CG ASP A 43 1.208 -9.970 -9.319 1.00 0.00 C ATOM 300 OD1 ASP A 43 0.740 -10.557 -8.315 1.00 0.00 O ATOM 301 OD2 ASP A 43 0.556 -9.319 -10.159 1.00 0.00 O ATOM 0 H ASP A 43 2.344 -11.322 -7.243 1.00 0.00 H new ATOM 0 HA ASP A 43 4.651 -9.981 -8.499 1.00 0.00 H new ATOM 0 HB2 ASP A 43 3.033 -9.304 -10.253 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.935 -11.041 -10.037 1.00 0.00 H new ATOM 302 N TYR A 44 2.968 -8.657 -6.299 1.00 0.00 N ATOM 303 CA TYR A 44 2.676 -7.430 -5.505 1.00 0.00 C ATOM 304 C TYR A 44 3.352 -7.488 -4.124 1.00 0.00 C ATOM 305 O TYR A 44 2.866 -6.899 -3.151 1.00 0.00 O ATOM 306 CB TYR A 44 1.190 -7.167 -5.405 1.00 0.00 C ATOM 307 CG TYR A 44 0.557 -6.223 -6.411 1.00 0.00 C ATOM 308 CD1 TYR A 44 0.487 -6.692 -7.707 1.00 0.00 C ATOM 309 CD2 TYR A 44 -0.031 -5.004 -6.000 1.00 0.00 C ATOM 310 CE1 TYR A 44 -0.163 -5.931 -8.696 1.00 0.00 C ATOM 311 CE2 TYR A 44 -0.681 -4.232 -6.986 1.00 0.00 C ATOM 312 CZ TYR A 44 -0.736 -4.690 -8.320 1.00 0.00 C ATOM 313 OH TYR A 44 -1.292 -3.876 -9.255 1.00 0.00 O ATOM 0 H TYR A 44 2.842 -9.524 -5.777 1.00 0.00 H new ATOM 0 HA TYR A 44 3.105 -6.581 -6.037 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.677 -8.126 -5.480 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.988 -6.775 -4.408 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.931 -7.643 -7.962 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.016 -4.677 -4.972 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.224 -6.283 -9.715 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.137 -3.290 -6.720 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.638 -3.068 -8.821 1.00 0.00 H new ATOM 314 N ALA A 45 4.505 -8.161 -4.054 1.00 0.00 N ATOM 315 CA ALA A 45 5.227 -8.232 -2.802 1.00 0.00 C ATOM 316 C ALA A 45 6.511 -7.401 -2.689 1.00 0.00 C ATOM 317 O ALA A 45 7.596 -7.784 -3.136 1.00 0.00 O ATOM 318 CB ALA A 45 5.508 -9.724 -2.422 1.00 0.00 C ATOM 0 H ALA A 45 4.942 -8.650 -4.835 1.00 0.00 H new ATOM 0 HA ALA A 45 4.553 -7.760 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.052 -9.763 -1.478 1.00 0.00 H new ATOM 0 HB2 ALA A 45 4.563 -10.257 -2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.105 -10.192 -3.204 1.00 0.00 H new ATOM 319 N ASN A 46 6.254 -6.167 -2.289 1.00 0.00 N ATOM 320 CA ASN A 46 7.204 -5.075 -1.946 1.00 0.00 C ATOM 321 C ASN A 46 8.678 -5.381 -2.308 1.00 0.00 C ATOM 322 O ASN A 46 9.381 -5.963 -1.457 1.00 0.00 O ATOM 323 CB ASN A 46 6.898 -4.798 -0.504 1.00 0.00 C ATOM 324 CG ASN A 46 5.492 -4.301 -0.191 1.00 0.00 C ATOM 325 OD1 ASN A 46 4.474 -4.641 -0.784 1.00 0.00 O ATOM 326 ND2 ASN A 46 5.474 -3.545 0.872 1.00 0.00 N ATOM 327 OXT ASN A 46 9.095 -4.877 -3.373 1.00 0.00 O ATOM 0 H ASN A 46 5.289 -5.856 -2.180 1.00 0.00 H new ATOM 0 HA ASN A 46 7.072 -4.174 -2.545 1.00 0.00 H new ATOM 0 HB2 ASN A 46 7.071 -5.713 0.063 1.00 0.00 H new ATOM 0 HB3 ASN A 46 7.611 -4.058 -0.140 1.00 0.00 H new ATOM 0 HD21 ASN A 46 4.586 -3.210 1.245 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.348 -3.289 1.331 1.00 0.00 H new