USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 445 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 26 HIS : no HE2:sc= -3.29! C(o=-3.4!,f=-7.2!) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.0628 K(o=-3.4,f=-7.1!) USER MOD Set 2.1: A 6 HIS :FLIP no HD1:sc= -9.88! C(o=-15!,f=-12!) USER MOD Set 2.2: A 10 GLN :FLIP amide:sc= -2.45 F(o=-14!,f=-12) USER MOD Set 2.3: A 13 THR OG1 : rot 63:sc= 0.0888 USER MOD Single : A 1 ARG N :NH3+ -156:sc= -0.276 (180deg=-0.928) USER MOD Single : A 5 ASN : amide:sc= -1.23 K(o=-1.2,f=-5.8!) USER MOD Single : A 7 GLN : amide:sc= -2.12 X(o=-2.1,f=-1.7!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc=-0.00325 X(o=-0.0032,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 26:sc= 0.616 USER MOD Single : A 18 SER OG : rot 180:sc= -0.502 USER MOD Single : A 22 SER OG : rot -91:sc= 0.12 USER MOD Single : A 23 SER OG : rot -161:sc= -0.249 USER MOD Single : A 25 TYR OH : rot 75:sc= 0.0978 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 62:sc= 0.517 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0166 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 47 LYS NZ :NH3+ -99:sc= -0.182 (180deg=-0.931) USER MOD Single : A 51 LYS NZ :NH3+ 159:sc= 0.187 (180deg=0.0661) USER MOD Single : A 53 SER OG : rot 180:sc= 0.0264 USER MOD Single : A 57 SER OG : rot 180:sc= -0.576 USER MOD Single : A 61 ASN : amide:sc= -11.7! C(o=-12!,f=-15!) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.796 F(o=-1.4!,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.154 0.114 1.068 1.00 1.58 N ATOM 2 CA ARG A 1 1.302 1.253 2.014 1.00 1.49 C ATOM 3 C ARG A 1 1.856 2.465 1.282 1.00 1.53 C ATOM 4 O ARG A 1 2.932 2.413 0.720 1.00 2.51 O ATOM 5 CB ARG A 1 2.293 0.899 3.131 1.00 1.52 C ATOM 6 CG ARG A 1 1.893 -0.422 3.800 1.00 1.67 C ATOM 7 CD ARG A 1 0.645 -0.213 4.662 1.00 1.29 C ATOM 8 NE ARG A 1 0.973 -0.574 6.068 1.00 0.86 N ATOM 9 CZ ARG A 1 0.382 -1.597 6.615 1.00 0.87 C ATOM 10 NH1 ARG A 1 0.888 -2.785 6.434 1.00 2.06 N ATOM 11 NH2 ARG A 1 -0.687 -1.394 7.334 1.00 2.57 N ATOM 0 H1 ARG A 1 0.433 -0.544 1.427 1.00 1.58 H new ATOM 0 H2 ARG A 1 0.862 0.472 0.136 1.00 1.58 H new ATOM 0 H3 ARG A 1 2.063 -0.383 0.978 1.00 1.58 H new ATOM 0 HA ARG A 1 0.319 1.468 2.434 1.00 1.49 H new ATOM 0 HB2 ARG A 1 3.299 0.816 2.721 1.00 1.52 H new ATOM 0 HB3 ARG A 1 2.316 1.698 3.873 1.00 1.52 H new ATOM 0 HG2 ARG A 1 1.699 -1.180 3.041 1.00 1.67 H new ATOM 0 HG3 ARG A 1 2.713 -0.791 4.416 1.00 1.67 H new ATOM 0 HD2 ARG A 1 0.315 0.824 4.605 1.00 1.29 H new ATOM 0 HD3 ARG A 1 -0.176 -0.829 4.295 1.00 1.29 H new ATOM 0 HE ARG A 1 1.652 -0.027 6.597 1.00 0.86 H new ATOM 0 HH11 ARG A 1 1.732 -2.900 5.872 1.00 2.06 H new ATOM 0 HH12 ARG A 1 0.440 -3.599 6.854 1.00 2.06 H new ATOM 0 HH21 ARG A 1 -1.045 -0.447 7.459 1.00 2.57 H new ATOM 0 HH22 ARG A 1 -1.165 -2.182 7.771 1.00 2.57 H new ATOM 27 N ILE A 2 1.114 3.537 1.302 1.00 0.49 N ATOM 28 CA ILE A 2 1.595 4.757 0.609 1.00 0.46 C ATOM 29 C ILE A 2 2.319 5.669 1.565 1.00 0.43 C ATOM 30 O ILE A 2 2.107 5.631 2.760 1.00 0.46 O ATOM 31 CB ILE A 2 0.399 5.524 0.030 1.00 0.36 C ATOM 32 CG1 ILE A 2 0.044 4.924 -1.325 1.00 0.52 C ATOM 33 CG2 ILE A 2 0.782 7.017 -0.189 1.00 0.46 C ATOM 34 CD1 ILE A 2 -1.205 5.620 -1.868 1.00 0.48 C ATOM 0 H ILE A 2 0.208 3.618 1.763 1.00 0.49 H new ATOM 0 HA ILE A 2 2.277 4.448 -0.183 1.00 0.46 H new ATOM 0 HB ILE A 2 -0.441 5.455 0.721 1.00 0.36 H new ATOM 0 HG12 ILE A 2 0.875 5.046 -2.020 1.00 0.52 H new ATOM 0 HG13 ILE A 2 -0.135 3.853 -1.227 1.00 0.52 H new ATOM 0 HG21 ILE A 2 -0.072 7.555 -0.600 1.00 0.46 H new ATOM 0 HG22 ILE A 2 1.067 7.463 0.764 1.00 0.46 H new ATOM 0 HG23 ILE A 2 1.619 7.080 -0.884 1.00 0.46 H new ATOM 0 HD11 ILE A 2 -1.465 5.196 -2.838 1.00 0.48 H new ATOM 0 HD12 ILE A 2 -2.033 5.475 -1.174 1.00 0.48 H new ATOM 0 HD13 ILE A 2 -1.008 6.686 -1.979 1.00 0.48 H new ATOM 46 N CYS A 3 3.139 6.493 1.002 1.00 0.44 N ATOM 47 CA CYS A 3 3.906 7.441 1.832 1.00 0.43 C ATOM 48 C CYS A 3 4.191 8.703 1.027 1.00 0.42 C ATOM 49 O CYS A 3 4.621 8.639 -0.112 1.00 0.42 O ATOM 50 CB CYS A 3 5.240 6.799 2.255 1.00 0.51 C ATOM 51 SG CYS A 3 5.276 5.014 2.570 1.00 0.50 S ATOM 0 H CYS A 3 3.312 6.552 -0.001 1.00 0.44 H new ATOM 0 HA CYS A 3 3.326 7.693 2.720 1.00 0.43 H new ATOM 0 HB2 CYS A 3 5.973 7.014 1.477 1.00 0.51 H new ATOM 0 HB3 CYS A 3 5.579 7.303 3.160 1.00 0.51 H new ATOM 56 N PHE A 4 3.914 9.823 1.625 1.00 0.42 N ATOM 57 CA PHE A 4 4.157 11.113 0.930 1.00 0.44 C ATOM 58 C PHE A 4 5.632 11.272 0.593 1.00 0.43 C ATOM 59 O PHE A 4 6.481 10.906 1.380 1.00 0.47 O ATOM 60 CB PHE A 4 3.717 12.226 1.878 1.00 0.47 C ATOM 61 CG PHE A 4 2.203 12.187 1.977 1.00 0.57 C ATOM 62 CD1 PHE A 4 1.431 12.525 0.889 1.00 1.81 C ATOM 63 CD2 PHE A 4 1.591 11.758 3.132 1.00 2.96 C ATOM 64 CE1 PHE A 4 0.064 12.435 0.948 1.00 1.67 C ATOM 65 CE2 PHE A 4 0.217 11.661 3.195 1.00 3.10 C ATOM 66 CZ PHE A 4 -0.545 11.997 2.097 1.00 0.82 C ATOM 0 H PHE A 4 3.529 9.902 2.566 1.00 0.42 H new ATOM 0 HA PHE A 4 3.599 11.151 -0.005 1.00 0.44 H new ATOM 0 HB2 PHE A 4 4.167 12.089 2.861 1.00 0.47 H new ATOM 0 HB3 PHE A 4 4.050 13.196 1.508 1.00 0.47 H new ATOM 0 HD1 PHE A 4 1.906 12.864 -0.020 1.00 1.81 H new ATOM 0 HD2 PHE A 4 2.189 11.496 3.992 1.00 2.96 H new ATOM 0 HE1 PHE A 4 -0.533 12.709 0.091 1.00 1.67 H new ATOM 0 HE2 PHE A 4 -0.261 11.323 4.103 1.00 3.10 H new ATOM 0 HZ PHE A 4 -1.621 11.916 2.141 1.00 0.82 H new ATOM 76 N ASN A 5 5.914 11.829 -0.566 1.00 0.41 N ATOM 77 CA ASN A 5 7.348 12.005 -0.951 1.00 0.42 C ATOM 78 C ASN A 5 7.687 13.391 -1.509 1.00 0.46 C ATOM 79 O ASN A 5 8.391 13.495 -2.496 1.00 0.47 O ATOM 80 CB ASN A 5 7.683 10.954 -2.014 1.00 0.42 C ATOM 81 CG ASN A 5 6.615 10.987 -3.104 1.00 0.79 C ATOM 82 OD1 ASN A 5 5.446 10.772 -2.850 1.00 2.70 O ATOM 83 ND2 ASN A 5 6.971 11.248 -4.328 1.00 0.93 N ATOM 0 H ASN A 5 5.229 12.161 -1.245 1.00 0.41 H new ATOM 0 HA ASN A 5 7.938 11.890 -0.042 1.00 0.42 H new ATOM 0 HB2 ASN A 5 8.665 11.153 -2.444 1.00 0.42 H new ATOM 0 HB3 ASN A 5 7.728 9.963 -1.562 1.00 0.42 H new ATOM 0 HD21 ASN A 5 6.270 11.271 -5.069 1.00 0.93 H new ATOM 0 HD22 ASN A 5 7.951 11.429 -4.547 1.00 0.93 H new ATOM 90 N HIS A 6 7.197 14.422 -0.871 1.00 0.56 N ATOM 91 CA HIS A 6 7.499 15.801 -1.361 1.00 0.73 C ATOM 92 C HIS A 6 8.453 16.491 -0.368 1.00 0.70 C ATOM 93 O HIS A 6 9.295 15.836 0.214 1.00 1.00 O ATOM 94 CB HIS A 6 6.169 16.570 -1.529 1.00 0.72 C ATOM 95 CG HIS A 6 5.085 15.891 -0.745 1.00 0.59 C ATOM 96 ND1 HIS A 6 4.483 14.720 -1.017 1.00 0.54 N flip ATOM 97 CD2 HIS A 6 4.495 16.351 0.276 1.00 0.59 C flip ATOM 98 CE1 HIS A 6 3.507 14.493 -0.145 1.00 0.52 C flip ATOM 99 NE2 HIS A 6 3.573 15.549 0.642 1.00 0.56 N flip ATOM 0 H HIS A 6 6.607 14.371 -0.041 1.00 0.56 H new ATOM 0 HA HIS A 6 7.996 15.775 -2.331 1.00 0.73 H new ATOM 0 HB2 HIS A 6 6.288 17.598 -1.187 1.00 0.72 H new ATOM 0 HB3 HIS A 6 5.895 16.614 -2.583 1.00 0.72 H new ATOM 0 HD2 HIS A 6 4.736 17.284 0.764 1.00 0.59 H new ATOM 0 HE1 HIS A 6 2.829 13.654 -0.093 1.00 0.52 H new ATOM 0 HE2 HIS A 6 2.962 15.705 1.444 1.00 0.56 H new ATOM 107 N GLN A 7 8.325 17.774 -0.182 1.00 0.62 N ATOM 108 CA GLN A 7 9.235 18.467 0.767 1.00 0.64 C ATOM 109 C GLN A 7 8.640 19.800 1.218 1.00 0.44 C ATOM 110 O GLN A 7 7.888 20.423 0.496 1.00 0.35 O ATOM 111 CB GLN A 7 10.556 18.744 0.031 1.00 1.04 C ATOM 112 CG GLN A 7 11.683 17.889 0.620 1.00 0.99 C ATOM 113 CD GLN A 7 12.201 18.548 1.899 1.00 1.17 C ATOM 114 OE1 GLN A 7 12.262 19.757 2.006 1.00 2.63 O ATOM 115 NE2 GLN A 7 12.588 17.793 2.890 1.00 1.56 N ATOM 0 H GLN A 7 7.635 18.368 -0.642 1.00 0.62 H new ATOM 0 HA GLN A 7 9.387 17.840 1.646 1.00 0.64 H new ATOM 0 HB2 GLN A 7 10.441 18.525 -1.031 1.00 1.04 H new ATOM 0 HB3 GLN A 7 10.811 19.801 0.113 1.00 1.04 H new ATOM 0 HG2 GLN A 7 11.318 16.885 0.837 1.00 0.99 H new ATOM 0 HG3 GLN A 7 12.492 17.785 -0.103 1.00 0.99 H new ATOM 0 HE21 GLN A 7 12.539 16.778 2.807 1.00 1.56 H new ATOM 0 HE22 GLN A 7 12.939 18.218 3.748 1.00 1.56 H new ATOM 124 N SER A 8 8.988 20.205 2.408 1.00 0.56 N ATOM 125 CA SER A 8 8.461 21.494 2.932 1.00 0.59 C ATOM 126 C SER A 8 6.940 21.584 2.775 1.00 0.50 C ATOM 127 O SER A 8 6.202 20.966 3.517 1.00 1.29 O ATOM 128 CB SER A 8 9.120 22.635 2.147 1.00 0.60 C ATOM 129 OG SER A 8 10.364 22.830 2.804 1.00 2.30 O ATOM 0 H SER A 8 9.612 19.701 3.038 1.00 0.56 H new ATOM 0 HA SER A 8 8.691 21.564 3.995 1.00 0.59 H new ATOM 0 HB2 SER A 8 9.259 22.370 1.099 1.00 0.60 H new ATOM 0 HB3 SER A 8 8.511 23.539 2.169 1.00 0.60 H new ATOM 0 HG SER A 8 10.859 23.550 2.361 1.00 2.30 H new ATOM 135 N SER A 9 6.496 22.349 1.810 1.00 0.47 N ATOM 136 CA SER A 9 5.028 22.482 1.604 1.00 0.41 C ATOM 137 C SER A 9 4.683 22.653 0.123 1.00 0.42 C ATOM 138 O SER A 9 4.871 23.711 -0.445 1.00 0.79 O ATOM 139 CB SER A 9 4.555 23.725 2.371 1.00 0.75 C ATOM 140 OG SER A 9 3.247 23.964 1.877 1.00 0.75 O ATOM 0 H SER A 9 7.081 22.880 1.165 1.00 0.47 H new ATOM 0 HA SER A 9 4.536 21.578 1.962 1.00 0.41 H new ATOM 0 HB2 SER A 9 4.548 23.550 3.447 1.00 0.75 H new ATOM 0 HB3 SER A 9 5.210 24.577 2.191 1.00 0.75 H new ATOM 0 HG SER A 9 2.868 24.750 2.322 1.00 0.75 H new ATOM 146 N GLN A 10 4.183 21.601 -0.470 1.00 0.37 N ATOM 147 CA GLN A 10 3.815 21.656 -1.905 1.00 0.70 C ATOM 148 C GLN A 10 2.790 20.551 -2.211 1.00 0.79 C ATOM 149 O GLN A 10 2.747 19.563 -1.505 1.00 0.57 O ATOM 150 CB GLN A 10 5.116 21.401 -2.684 1.00 0.81 C ATOM 151 CG GLN A 10 5.753 20.088 -2.217 1.00 0.54 C ATOM 152 CD GLN A 10 5.789 19.105 -3.385 1.00 0.48 C ATOM 153 OE1 GLN A 10 4.721 18.404 -3.646 1.00 0.49 O flip ATOM 154 NE2 GLN A 10 6.784 18.966 -4.067 1.00 0.45 N flip ATOM 0 H GLN A 10 4.015 20.704 -0.015 1.00 0.37 H new ATOM 0 HA GLN A 10 3.371 22.613 -2.178 1.00 0.70 H new ATOM 0 HB2 GLN A 10 4.907 21.354 -3.753 1.00 0.81 H new ATOM 0 HB3 GLN A 10 5.810 22.227 -2.531 1.00 0.81 H new ATOM 0 HG2 GLN A 10 6.762 20.270 -1.848 1.00 0.54 H new ATOM 0 HG3 GLN A 10 5.182 19.667 -1.389 1.00 0.54 H new ATOM 0 HE21 GLN A 10 7.621 19.513 -3.865 1.00 0.45 H new ATOM 0 HE22 GLN A 10 6.783 18.302 -4.842 1.00 0.45 H new ATOM 163 N PRO A 11 1.969 20.730 -3.239 1.00 1.14 N ATOM 164 CA PRO A 11 0.959 19.719 -3.600 1.00 1.25 C ATOM 165 C PRO A 11 1.488 18.309 -3.351 1.00 1.10 C ATOM 166 O PRO A 11 2.348 17.817 -4.054 1.00 1.01 O ATOM 167 CB PRO A 11 0.695 19.984 -5.087 1.00 1.49 C ATOM 168 CG PRO A 11 1.173 21.436 -5.370 1.00 1.71 C ATOM 169 CD PRO A 11 1.992 21.896 -4.149 1.00 1.47 C ATOM 0 HA PRO A 11 0.048 19.788 -3.005 1.00 1.25 H new ATOM 0 HB2 PRO A 11 1.234 19.270 -5.710 1.00 1.49 H new ATOM 0 HB3 PRO A 11 -0.364 19.873 -5.319 1.00 1.49 H new ATOM 0 HG2 PRO A 11 1.780 21.471 -6.275 1.00 1.71 H new ATOM 0 HG3 PRO A 11 0.321 22.096 -5.532 1.00 1.71 H new ATOM 0 HD2 PRO A 11 3.011 22.162 -4.430 1.00 1.47 H new ATOM 0 HD3 PRO A 11 1.550 22.776 -3.681 1.00 1.47 H new ATOM 177 N GLN A 12 0.942 17.697 -2.335 1.00 1.12 N ATOM 178 CA GLN A 12 1.360 16.319 -1.959 1.00 0.99 C ATOM 179 C GLN A 12 1.466 15.325 -3.097 1.00 0.77 C ATOM 180 O GLN A 12 0.550 15.129 -3.872 1.00 0.65 O ATOM 181 CB GLN A 12 0.330 15.701 -1.006 1.00 1.09 C ATOM 182 CG GLN A 12 0.441 16.288 0.398 1.00 2.19 C ATOM 183 CD GLN A 12 -0.857 17.024 0.736 1.00 1.56 C ATOM 184 OE1 GLN A 12 -1.807 16.436 1.213 1.00 2.06 O ATOM 185 NE2 GLN A 12 -0.943 18.304 0.504 1.00 2.96 N ATOM 0 H GLN A 12 0.215 18.100 -1.743 1.00 1.12 H new ATOM 0 HA GLN A 12 2.351 16.469 -1.530 1.00 0.99 H new ATOM 0 HB2 GLN A 12 -0.674 15.872 -1.394 1.00 1.09 H new ATOM 0 HB3 GLN A 12 0.475 14.622 -0.962 1.00 1.09 H new ATOM 0 HG2 GLN A 12 0.624 15.496 1.124 1.00 2.19 H new ATOM 0 HG3 GLN A 12 1.287 16.973 0.454 1.00 2.19 H new ATOM 0 HE21 GLN A 12 -0.149 18.804 0.104 1.00 2.96 H new ATOM 0 HE22 GLN A 12 -1.804 18.805 0.723 1.00 2.96 H new ATOM 194 N THR A 13 2.611 14.720 -3.150 1.00 0.75 N ATOM 195 CA THR A 13 2.884 13.707 -4.183 1.00 0.57 C ATOM 196 C THR A 13 2.901 12.388 -3.418 1.00 0.59 C ATOM 197 O THR A 13 3.422 12.344 -2.325 1.00 0.83 O ATOM 198 CB THR A 13 4.260 13.958 -4.803 1.00 0.66 C ATOM 199 OG1 THR A 13 4.871 14.938 -3.983 1.00 1.00 O ATOM 200 CG2 THR A 13 4.122 14.629 -6.174 1.00 0.42 C ATOM 0 H THR A 13 3.383 14.892 -2.505 1.00 0.75 H new ATOM 0 HA THR A 13 2.151 13.720 -4.990 1.00 0.57 H new ATOM 0 HB THR A 13 4.804 13.017 -4.890 1.00 0.66 H new ATOM 0 HG1 THR A 13 4.989 14.580 -3.078 1.00 1.00 H new ATOM 0 HG21 THR A 13 5.112 14.799 -6.597 1.00 0.42 H new ATOM 0 HG22 THR A 13 3.549 13.983 -6.839 1.00 0.42 H new ATOM 0 HG23 THR A 13 3.607 15.583 -6.062 1.00 0.42 H new ATOM 208 N THR A 14 2.333 11.352 -3.957 1.00 0.35 N ATOM 209 CA THR A 14 2.346 10.068 -3.197 1.00 0.36 C ATOM 210 C THR A 14 2.948 8.918 -3.984 1.00 0.46 C ATOM 211 O THR A 14 2.752 8.794 -5.178 1.00 0.59 O ATOM 212 CB THR A 14 0.904 9.739 -2.824 1.00 0.46 C ATOM 213 OG1 THR A 14 0.137 10.023 -3.981 1.00 0.66 O ATOM 214 CG2 THR A 14 0.406 10.733 -1.773 1.00 0.50 C ATOM 0 H THR A 14 1.871 11.331 -4.866 1.00 0.35 H new ATOM 0 HA THR A 14 2.974 10.195 -2.315 1.00 0.36 H new ATOM 0 HB THR A 14 0.828 8.713 -2.464 1.00 0.46 H new ATOM 0 HG1 THR A 14 -0.807 9.828 -3.804 1.00 0.66 H new ATOM 0 HG21 THR A 14 -0.624 10.496 -1.508 1.00 0.50 H new ATOM 0 HG22 THR A 14 1.034 10.668 -0.884 1.00 0.50 H new ATOM 0 HG23 THR A 14 0.454 11.744 -2.177 1.00 0.50 H new ATOM 222 N LYS A 15 3.680 8.103 -3.271 1.00 0.41 N ATOM 223 CA LYS A 15 4.333 6.933 -3.907 1.00 0.54 C ATOM 224 C LYS A 15 3.981 5.651 -3.153 1.00 0.46 C ATOM 225 O LYS A 15 4.175 5.563 -1.953 1.00 0.23 O ATOM 226 CB LYS A 15 5.854 7.146 -3.838 1.00 0.59 C ATOM 227 CG LYS A 15 6.383 7.501 -5.232 1.00 0.90 C ATOM 228 CD LYS A 15 7.861 7.899 -5.130 1.00 1.08 C ATOM 229 CE LYS A 15 8.684 6.703 -4.639 1.00 1.11 C ATOM 230 NZ LYS A 15 10.081 6.787 -5.153 1.00 1.40 N ATOM 0 H LYS A 15 3.851 8.202 -2.270 1.00 0.41 H new ATOM 0 HA LYS A 15 3.993 6.839 -4.938 1.00 0.54 H new ATOM 0 HB2 LYS A 15 6.089 7.944 -3.134 1.00 0.59 H new ATOM 0 HB3 LYS A 15 6.342 6.243 -3.471 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.270 6.650 -5.904 1.00 0.90 H new ATOM 0 HG3 LYS A 15 5.803 8.321 -5.655 1.00 0.90 H new ATOM 0 HD2 LYS A 15 8.227 8.230 -6.102 1.00 1.08 H new ATOM 0 HD3 LYS A 15 7.975 8.738 -4.444 1.00 1.08 H new ATOM 0 HE2 LYS A 15 8.691 6.681 -3.549 1.00 1.11 H new ATOM 0 HE3 LYS A 15 8.222 5.774 -4.973 1.00 1.11 H new ATOM 0 HZ1 LYS A 15 10.626 5.970 -4.812 1.00 1.40 H new ATOM 0 HZ2 LYS A 15 10.069 6.785 -6.193 1.00 1.40 H new ATOM 0 HZ3 LYS A 15 10.524 7.665 -4.813 1.00 1.40 H new ATOM 244 N THR A 16 3.460 4.684 -3.863 1.00 0.65 N ATOM 245 CA THR A 16 3.096 3.405 -3.197 1.00 0.62 C ATOM 246 C THR A 16 4.345 2.546 -3.048 1.00 0.63 C ATOM 247 O THR A 16 4.299 1.348 -2.847 1.00 2.06 O ATOM 248 CB THR A 16 2.060 2.702 -4.068 1.00 1.11 C ATOM 249 OG1 THR A 16 2.274 1.310 -3.915 1.00 1.44 O ATOM 250 CG2 THR A 16 2.341 2.986 -5.537 1.00 2.49 C ATOM 0 H THR A 16 3.273 4.726 -4.865 1.00 0.65 H new ATOM 0 HA THR A 16 2.681 3.583 -2.205 1.00 0.62 H new ATOM 0 HB THR A 16 1.060 3.032 -3.786 1.00 1.11 H new ATOM 0 HG1 THR A 16 2.693 1.137 -3.046 1.00 1.44 H new ATOM 0 HG21 THR A 16 1.598 2.481 -6.154 1.00 2.49 H new ATOM 0 HG22 THR A 16 2.292 4.060 -5.716 1.00 2.49 H new ATOM 0 HG23 THR A 16 3.335 2.620 -5.795 1.00 2.49 H new ATOM 258 N CYS A 17 5.439 3.232 -3.121 1.00 1.82 N ATOM 259 CA CYS A 17 6.780 2.584 -3.002 1.00 2.34 C ATOM 260 C CYS A 17 6.786 1.167 -3.544 1.00 1.84 C ATOM 261 O CYS A 17 6.324 0.906 -4.637 1.00 2.61 O ATOM 262 CB CYS A 17 7.197 2.534 -1.532 1.00 2.85 C ATOM 263 SG CYS A 17 8.939 2.127 -1.199 1.00 4.53 S ATOM 0 H CYS A 17 5.470 4.242 -3.262 1.00 1.82 H new ATOM 0 HA CYS A 17 7.476 3.182 -3.590 1.00 2.34 H new ATOM 0 HB2 CYS A 17 6.980 3.503 -1.082 1.00 2.85 H new ATOM 0 HB3 CYS A 17 6.571 1.800 -1.024 1.00 2.85 H new ATOM 268 N SER A 18 7.314 0.278 -2.756 1.00 1.05 N ATOM 269 CA SER A 18 7.369 -1.141 -3.199 1.00 1.38 C ATOM 270 C SER A 18 6.050 -1.868 -2.888 1.00 2.66 C ATOM 271 O SER A 18 5.308 -1.450 -2.020 1.00 3.31 O ATOM 272 CB SER A 18 8.509 -1.833 -2.443 1.00 2.38 C ATOM 273 OG SER A 18 9.115 -0.790 -1.693 1.00 2.33 O ATOM 0 H SER A 18 7.706 0.468 -1.834 1.00 1.05 H new ATOM 0 HA SER A 18 7.533 -1.173 -4.276 1.00 1.38 H new ATOM 0 HB2 SER A 18 8.134 -2.624 -1.794 1.00 2.38 H new ATOM 0 HB3 SER A 18 9.219 -2.294 -3.129 1.00 2.38 H new ATOM 0 HG SER A 18 9.862 -1.153 -1.173 1.00 2.33 H new ATOM 279 N PRO A 19 5.774 -2.950 -3.602 1.00 3.17 N ATOM 280 CA PRO A 19 4.538 -3.721 -3.383 1.00 4.59 C ATOM 281 C PRO A 19 4.546 -4.412 -2.023 1.00 5.41 C ATOM 282 O PRO A 19 5.298 -5.339 -1.801 1.00 5.89 O ATOM 283 CB PRO A 19 4.549 -4.799 -4.478 1.00 5.14 C ATOM 284 CG PRO A 19 5.950 -4.774 -5.133 1.00 3.65 C ATOM 285 CD PRO A 19 6.647 -3.488 -4.670 1.00 2.54 C ATOM 0 HA PRO A 19 3.663 -3.072 -3.414 1.00 4.59 H new ATOM 0 HB2 PRO A 19 4.341 -5.781 -4.053 1.00 5.14 H new ATOM 0 HB3 PRO A 19 3.775 -4.602 -5.219 1.00 5.14 H new ATOM 0 HG2 PRO A 19 6.527 -5.651 -4.840 1.00 3.65 H new ATOM 0 HG3 PRO A 19 5.867 -4.796 -6.220 1.00 3.65 H new ATOM 0 HD2 PRO A 19 7.650 -3.694 -4.295 1.00 2.54 H new ATOM 0 HD3 PRO A 19 6.753 -2.778 -5.490 1.00 2.54 H new ATOM 293 N GLY A 20 3.707 -3.953 -1.140 1.00 6.05 N ATOM 294 CA GLY A 20 3.661 -4.579 0.209 1.00 6.83 C ATOM 295 C GLY A 20 4.674 -3.925 1.147 1.00 5.37 C ATOM 296 O GLY A 20 5.106 -4.531 2.106 1.00 4.88 O ATOM 0 H GLY A 20 3.058 -3.181 -1.290 1.00 6.05 H new ATOM 0 HA2 GLY A 20 2.658 -4.482 0.625 1.00 6.83 H new ATOM 0 HA3 GLY A 20 3.871 -5.645 0.127 1.00 6.83 H new ATOM 300 N GLU A 21 5.044 -2.708 0.844 1.00 4.77 N ATOM 301 CA GLU A 21 6.021 -2.005 1.707 1.00 3.42 C ATOM 302 C GLU A 21 5.665 -2.254 3.176 1.00 2.28 C ATOM 303 O GLU A 21 4.505 -2.384 3.513 1.00 3.04 O ATOM 304 CB GLU A 21 5.929 -0.514 1.364 1.00 3.57 C ATOM 305 CG GLU A 21 6.747 0.308 2.349 1.00 3.48 C ATOM 306 CD GLU A 21 5.792 1.061 3.273 1.00 5.91 C ATOM 307 OE1 GLU A 21 5.149 0.383 4.055 1.00 6.82 O ATOM 308 OE2 GLU A 21 5.751 2.273 3.135 1.00 6.88 O ATOM 0 H GLU A 21 4.710 -2.178 0.039 1.00 4.77 H new ATOM 0 HA GLU A 21 7.037 -2.363 1.544 1.00 3.42 H new ATOM 0 HB2 GLU A 21 6.291 -0.345 0.350 1.00 3.57 H new ATOM 0 HB3 GLU A 21 4.888 -0.192 1.388 1.00 3.57 H new ATOM 0 HG2 GLU A 21 7.401 -0.341 2.931 1.00 3.48 H new ATOM 0 HG3 GLU A 21 7.387 1.010 1.815 1.00 3.48 H new ATOM 315 N SER A 22 6.659 -2.306 4.025 1.00 1.02 N ATOM 316 CA SER A 22 6.368 -2.554 5.461 1.00 1.15 C ATOM 317 C SER A 22 6.255 -1.274 6.279 1.00 1.00 C ATOM 318 O SER A 22 5.746 -1.305 7.381 1.00 1.47 O ATOM 319 CB SER A 22 7.518 -3.391 6.035 1.00 1.79 C ATOM 320 OG SER A 22 8.664 -2.936 5.330 1.00 1.71 O ATOM 0 H SER A 22 7.644 -2.189 3.788 1.00 1.02 H new ATOM 0 HA SER A 22 5.406 -3.063 5.522 1.00 1.15 H new ATOM 0 HB2 SER A 22 7.624 -3.239 7.109 1.00 1.79 H new ATOM 0 HB3 SER A 22 7.351 -4.457 5.879 1.00 1.79 H new ATOM 0 HG SER A 22 8.794 -3.485 4.529 1.00 1.71 H new ATOM 326 N SER A 23 6.721 -0.171 5.764 1.00 0.56 N ATOM 327 CA SER A 23 6.598 1.057 6.588 1.00 0.57 C ATOM 328 C SER A 23 6.845 2.356 5.833 1.00 0.56 C ATOM 329 O SER A 23 7.453 2.385 4.779 1.00 0.61 O ATOM 330 CB SER A 23 7.658 0.961 7.678 1.00 0.75 C ATOM 331 OG SER A 23 7.990 2.311 7.963 1.00 0.73 O ATOM 0 H SER A 23 7.162 -0.068 4.850 1.00 0.56 H new ATOM 0 HA SER A 23 5.572 1.098 6.954 1.00 0.57 H new ATOM 0 HB2 SER A 23 7.275 0.450 8.562 1.00 0.75 H new ATOM 0 HB3 SER A 23 8.529 0.400 7.338 1.00 0.75 H new ATOM 0 HG SER A 23 8.854 2.345 8.425 1.00 0.73 H new ATOM 337 N CYS A 24 6.362 3.409 6.433 1.00 0.65 N ATOM 338 CA CYS A 24 6.514 4.763 5.846 1.00 0.63 C ATOM 339 C CYS A 24 7.262 5.609 6.861 1.00 0.51 C ATOM 340 O CYS A 24 7.366 5.215 8.009 1.00 0.55 O ATOM 341 CB CYS A 24 5.133 5.388 5.598 1.00 0.74 C ATOM 342 SG CYS A 24 4.145 4.740 4.226 1.00 1.13 S ATOM 0 H CYS A 24 5.860 3.384 7.321 1.00 0.65 H new ATOM 0 HA CYS A 24 7.049 4.709 4.898 1.00 0.63 H new ATOM 0 HB2 CYS A 24 4.548 5.280 6.512 1.00 0.74 H new ATOM 0 HB3 CYS A 24 5.274 6.456 5.434 1.00 0.74 H new ATOM 347 N TYR A 25 7.764 6.745 6.460 1.00 0.39 N ATOM 348 CA TYR A 25 8.498 7.565 7.461 1.00 0.32 C ATOM 349 C TYR A 25 8.404 9.059 7.229 1.00 0.36 C ATOM 350 O TYR A 25 8.245 9.532 6.114 1.00 0.36 O ATOM 351 CB TYR A 25 9.970 7.178 7.408 1.00 0.27 C ATOM 352 CG TYR A 25 10.642 7.866 6.218 1.00 0.30 C ATOM 353 CD1 TYR A 25 10.584 7.311 4.956 1.00 2.58 C ATOM 354 CD2 TYR A 25 11.331 9.047 6.397 1.00 2.18 C ATOM 355 CE1 TYR A 25 11.207 7.928 3.890 1.00 2.67 C ATOM 356 CE2 TYR A 25 11.954 9.664 5.331 1.00 2.09 C ATOM 357 CZ TYR A 25 11.895 9.110 4.069 1.00 0.42 C ATOM 358 OH TYR A 25 12.511 9.732 3.003 1.00 0.49 O ATOM 0 H TYR A 25 7.702 7.130 5.517 1.00 0.39 H new ATOM 0 HA TYR A 25 8.036 7.362 8.427 1.00 0.32 H new ATOM 0 HB2 TYR A 25 10.465 7.467 8.335 1.00 0.27 H new ATOM 0 HB3 TYR A 25 10.068 6.096 7.318 1.00 0.27 H new ATOM 0 HD1 TYR A 25 10.047 6.387 4.801 1.00 2.58 H new ATOM 0 HD2 TYR A 25 11.384 9.493 7.379 1.00 2.18 H new ATOM 0 HE1 TYR A 25 11.155 7.482 2.908 1.00 2.67 H new ATOM 0 HE2 TYR A 25 12.492 10.588 5.486 1.00 2.09 H new ATOM 0 HH TYR A 25 11.834 10.161 2.439 1.00 0.49 H new ATOM 368 N HIS A 26 8.513 9.758 8.324 1.00 0.45 N ATOM 369 CA HIS A 26 8.450 11.231 8.291 1.00 0.46 C ATOM 370 C HIS A 26 9.651 11.783 9.038 1.00 0.48 C ATOM 371 O HIS A 26 9.782 11.552 10.224 1.00 0.54 O ATOM 372 CB HIS A 26 7.209 11.695 9.059 1.00 0.44 C ATOM 373 CG HIS A 26 7.083 13.222 8.955 1.00 0.50 C ATOM 374 ND1 HIS A 26 6.407 13.961 9.738 1.00 0.54 N ATOM 375 CD2 HIS A 26 7.684 14.100 8.076 1.00 0.53 C ATOM 376 CE1 HIS A 26 6.545 15.197 9.422 1.00 0.60 C ATOM 377 NE2 HIS A 26 7.337 15.359 8.379 1.00 0.58 N ATOM 0 H HIS A 26 8.645 9.356 9.252 1.00 0.45 H new ATOM 0 HA HIS A 26 8.426 11.570 7.255 1.00 0.46 H new ATOM 0 HB2 HIS A 26 6.317 11.217 8.653 1.00 0.44 H new ATOM 0 HB3 HIS A 26 7.283 11.396 10.105 1.00 0.44 H new ATOM 0 HD1 HIS A 26 5.835 13.619 10.510 1.00 0.54 H new ATOM 0 HD2 HIS A 26 8.337 13.815 7.264 1.00 0.53 H new ATOM 0 HE1 HIS A 26 6.068 16.010 9.949 1.00 0.60 H new ATOM 385 N LYS A 27 10.497 12.490 8.353 1.00 0.45 N ATOM 386 CA LYS A 27 11.687 13.050 9.036 1.00 0.45 C ATOM 387 C LYS A 27 11.570 14.572 9.104 1.00 0.49 C ATOM 388 O LYS A 27 11.845 15.261 8.143 1.00 0.56 O ATOM 389 CB LYS A 27 12.929 12.644 8.233 1.00 0.43 C ATOM 390 CG LYS A 27 14.162 12.692 9.142 1.00 0.37 C ATOM 391 CD LYS A 27 15.405 12.312 8.329 1.00 0.36 C ATOM 392 CE LYS A 27 16.661 12.772 9.077 1.00 0.31 C ATOM 393 NZ LYS A 27 17.887 12.471 8.281 1.00 0.43 N ATOM 0 H LYS A 27 10.418 12.703 7.359 1.00 0.45 H new ATOM 0 HA LYS A 27 11.763 12.667 10.054 1.00 0.45 H new ATOM 0 HB2 LYS A 27 12.801 11.640 7.828 1.00 0.43 H new ATOM 0 HB3 LYS A 27 13.063 13.315 7.385 1.00 0.43 H new ATOM 0 HG2 LYS A 27 14.280 13.691 9.562 1.00 0.37 H new ATOM 0 HG3 LYS A 27 14.037 12.006 9.980 1.00 0.37 H new ATOM 0 HD2 LYS A 27 15.436 11.234 8.173 1.00 0.36 H new ATOM 0 HD3 LYS A 27 15.365 12.776 7.343 1.00 0.36 H new ATOM 0 HE2 LYS A 27 16.602 13.843 9.273 1.00 0.31 H new ATOM 0 HE3 LYS A 27 16.718 12.273 10.045 1.00 0.31 H new ATOM 0 HZ1 LYS A 27 18.727 12.790 8.804 1.00 0.43 H new ATOM 0 HZ2 LYS A 27 17.950 11.446 8.115 1.00 0.43 H new ATOM 0 HZ3 LYS A 27 17.839 12.967 7.368 1.00 0.43 H new ATOM 407 N GLN A 28 11.158 15.059 10.251 1.00 0.47 N ATOM 408 CA GLN A 28 11.005 16.531 10.424 1.00 0.48 C ATOM 409 C GLN A 28 12.043 17.102 11.377 1.00 0.49 C ATOM 410 O GLN A 28 12.302 16.542 12.424 1.00 0.46 O ATOM 411 CB GLN A 28 9.611 16.790 11.005 1.00 0.48 C ATOM 412 CG GLN A 28 9.486 18.261 11.409 1.00 0.45 C ATOM 413 CD GLN A 28 8.006 18.595 11.611 1.00 0.27 C ATOM 414 OE1 GLN A 28 7.136 17.801 11.311 1.00 0.34 O ATOM 415 NE2 GLN A 28 7.677 19.751 12.118 1.00 0.32 N ATOM 0 H GLN A 28 10.923 14.499 11.070 1.00 0.47 H new ATOM 0 HA GLN A 28 11.140 17.013 9.456 1.00 0.48 H new ATOM 0 HB2 GLN A 28 8.847 16.539 10.269 1.00 0.48 H new ATOM 0 HB3 GLN A 28 9.442 16.149 11.871 1.00 0.48 H new ATOM 0 HG2 GLN A 28 10.044 18.449 12.327 1.00 0.45 H new ATOM 0 HG3 GLN A 28 9.915 18.901 10.639 1.00 0.45 H new ATOM 0 HE21 GLN A 28 8.402 20.422 12.372 1.00 0.32 H new ATOM 0 HE22 GLN A 28 6.694 19.984 12.261 1.00 0.32 H new ATOM 424 N TRP A 29 12.613 18.217 10.997 1.00 0.52 N ATOM 425 CA TRP A 29 13.640 18.849 11.864 1.00 0.51 C ATOM 426 C TRP A 29 14.041 20.223 11.331 1.00 0.53 C ATOM 427 O TRP A 29 14.153 20.414 10.143 1.00 0.47 O ATOM 428 CB TRP A 29 14.866 17.928 11.920 1.00 0.49 C ATOM 429 CG TRP A 29 15.784 18.140 10.709 1.00 0.50 C ATOM 430 CD1 TRP A 29 16.764 19.036 10.672 1.00 0.52 C ATOM 431 CD2 TRP A 29 15.793 17.422 9.586 1.00 0.50 C ATOM 432 NE1 TRP A 29 17.357 18.832 9.504 1.00 0.53 N ATOM 433 CE2 TRP A 29 16.821 17.848 8.763 1.00 0.51 C ATOM 434 CE3 TRP A 29 14.984 16.392 9.175 1.00 0.49 C ATOM 435 CZ2 TRP A 29 17.037 17.255 7.546 1.00 0.51 C ATOM 436 CZ3 TRP A 29 15.201 15.794 7.950 1.00 0.49 C ATOM 437 CH2 TRP A 29 16.227 16.227 7.135 1.00 0.50 C ATOM 0 H TRP A 29 12.410 18.711 10.128 1.00 0.52 H new ATOM 0 HA TRP A 29 13.227 18.990 12.863 1.00 0.51 H new ATOM 0 HB2 TRP A 29 15.423 18.117 12.838 1.00 0.49 H new ATOM 0 HB3 TRP A 29 14.540 16.888 11.953 1.00 0.49 H new ATOM 0 HD1 TRP A 29 17.020 19.767 11.425 1.00 0.52 H new ATOM 0 HE1 TRP A 29 18.159 19.380 9.192 1.00 0.53 H new ATOM 0 HE3 TRP A 29 14.179 16.050 9.809 1.00 0.49 H new ATOM 0 HZ2 TRP A 29 17.843 17.596 6.913 1.00 0.51 H new ATOM 0 HZ3 TRP A 29 14.565 14.983 7.628 1.00 0.49 H new ATOM 0 HH2 TRP A 29 16.392 15.758 6.176 1.00 0.50 H new ATOM 448 N SER A 30 14.237 21.157 12.224 1.00 0.63 N ATOM 449 CA SER A 30 14.629 22.526 11.781 1.00 0.67 C ATOM 450 C SER A 30 16.144 22.676 11.652 1.00 0.63 C ATOM 451 O SER A 30 16.902 21.897 12.198 1.00 0.72 O ATOM 452 CB SER A 30 14.129 23.532 12.826 1.00 0.65 C ATOM 453 OG SER A 30 14.705 24.763 12.419 1.00 0.72 O ATOM 0 H SER A 30 14.144 21.033 13.232 1.00 0.63 H new ATOM 0 HA SER A 30 14.187 22.706 10.801 1.00 0.67 H new ATOM 0 HB2 SER A 30 13.040 23.586 12.840 1.00 0.65 H new ATOM 0 HB3 SER A 30 14.447 23.255 13.831 1.00 0.65 H new ATOM 0 HG SER A 30 14.375 25.000 11.527 1.00 0.72 H new ATOM 459 N ASP A 31 16.551 23.685 10.926 1.00 0.59 N ATOM 460 CA ASP A 31 18.007 23.928 10.733 1.00 0.59 C ATOM 461 C ASP A 31 18.266 25.407 10.446 1.00 0.56 C ATOM 462 O ASP A 31 17.812 26.266 11.175 1.00 0.58 O ATOM 463 CB ASP A 31 18.482 23.095 9.536 1.00 0.69 C ATOM 464 CG ASP A 31 20.007 22.983 9.575 1.00 0.71 C ATOM 465 OD1 ASP A 31 20.585 23.751 10.327 1.00 2.53 O ATOM 466 OD2 ASP A 31 20.507 22.137 8.854 1.00 2.04 O ATOM 0 H ASP A 31 15.935 24.351 10.459 1.00 0.59 H new ATOM 0 HA ASP A 31 18.545 23.646 11.638 1.00 0.59 H new ATOM 0 HB2 ASP A 31 18.032 22.103 9.566 1.00 0.69 H new ATOM 0 HB3 ASP A 31 18.163 23.561 8.604 1.00 0.69 H new ATOM 471 N PHE A 32 18.995 25.678 9.394 1.00 0.52 N ATOM 472 CA PHE A 32 19.288 27.096 9.049 1.00 0.49 C ATOM 473 C PHE A 32 18.321 27.590 7.975 1.00 0.51 C ATOM 474 O PHE A 32 18.417 28.712 7.518 1.00 0.66 O ATOM 475 CB PHE A 32 20.729 27.184 8.521 1.00 0.52 C ATOM 476 CG PHE A 32 20.743 27.026 6.998 1.00 0.59 C ATOM 477 CD1 PHE A 32 20.483 25.799 6.416 1.00 0.50 C ATOM 478 CD2 PHE A 32 21.037 28.107 6.186 1.00 0.84 C ATOM 479 CE1 PHE A 32 20.519 25.655 5.043 1.00 0.66 C ATOM 480 CE2 PHE A 32 21.072 27.963 4.814 1.00 0.98 C ATOM 481 CZ PHE A 32 20.812 26.737 4.243 1.00 0.89 C ATOM 0 H PHE A 32 19.396 24.983 8.765 1.00 0.52 H new ATOM 0 HA PHE A 32 19.171 27.719 9.936 1.00 0.49 H new ATOM 0 HB2 PHE A 32 21.168 28.142 8.799 1.00 0.52 H new ATOM 0 HB3 PHE A 32 21.341 26.408 8.980 1.00 0.52 H new ATOM 0 HD1 PHE A 32 20.250 24.948 7.039 1.00 0.50 H new ATOM 0 HD2 PHE A 32 21.241 29.071 6.629 1.00 0.84 H new ATOM 0 HE1 PHE A 32 20.317 24.693 4.596 1.00 0.66 H new ATOM 0 HE2 PHE A 32 21.303 28.812 4.188 1.00 0.98 H new ATOM 0 HZ PHE A 32 20.838 26.624 3.169 1.00 0.89 H new ATOM 491 N ARG A 33 17.403 26.736 7.601 1.00 0.41 N ATOM 492 CA ARG A 33 16.407 27.118 6.558 1.00 0.43 C ATOM 493 C ARG A 33 15.036 27.352 7.185 1.00 0.42 C ATOM 494 O ARG A 33 14.163 27.934 6.569 1.00 0.50 O ATOM 495 CB ARG A 33 16.293 25.962 5.554 1.00 0.50 C ATOM 496 CG ARG A 33 17.346 26.128 4.454 1.00 1.00 C ATOM 497 CD ARG A 33 16.704 26.808 3.245 1.00 1.42 C ATOM 498 NE ARG A 33 16.079 28.089 3.681 1.00 2.98 N ATOM 499 CZ ARG A 33 16.257 29.165 2.965 1.00 4.79 C ATOM 500 NH1 ARG A 33 15.938 29.139 1.699 1.00 5.58 N ATOM 501 NH2 ARG A 33 16.747 30.230 3.537 1.00 6.14 N ATOM 0 H ARG A 33 17.301 25.792 7.973 1.00 0.41 H new ATOM 0 HA ARG A 33 16.734 28.035 6.069 1.00 0.43 H new ATOM 0 HB2 ARG A 33 16.433 25.009 6.064 1.00 0.50 H new ATOM 0 HB3 ARG A 33 15.295 25.945 5.116 1.00 0.50 H new ATOM 0 HG2 ARG A 33 18.182 26.724 4.821 1.00 1.00 H new ATOM 0 HG3 ARG A 33 17.748 25.156 4.169 1.00 1.00 H new ATOM 0 HD2 ARG A 33 17.455 26.998 2.478 1.00 1.42 H new ATOM 0 HD3 ARG A 33 15.953 26.155 2.801 1.00 1.42 H new ATOM 0 HE ARG A 33 15.517 28.124 4.532 1.00 2.98 H new ATOM 0 HH11 ARG A 33 15.557 28.288 1.286 1.00 5.58 H new ATOM 0 HH12 ARG A 33 16.070 29.970 1.123 1.00 5.58 H new ATOM 0 HH21 ARG A 33 16.984 30.213 4.529 1.00 6.14 H new ATOM 0 HH22 ARG A 33 16.893 31.080 2.992 1.00 6.14 H new ATOM 515 N GLY A 34 14.878 26.890 8.396 1.00 0.46 N ATOM 516 CA GLY A 34 13.574 27.065 9.100 1.00 0.44 C ATOM 517 C GLY A 34 13.015 25.704 9.519 1.00 0.41 C ATOM 518 O GLY A 34 13.248 25.250 10.622 1.00 0.25 O ATOM 0 H GLY A 34 15.596 26.399 8.929 1.00 0.46 H new ATOM 0 HA2 GLY A 34 13.708 27.697 9.978 1.00 0.44 H new ATOM 0 HA3 GLY A 34 12.864 27.573 8.447 1.00 0.44 H new ATOM 522 N THR A 35 12.281 25.088 8.630 1.00 0.65 N ATOM 523 CA THR A 35 11.694 23.760 8.943 1.00 0.66 C ATOM 524 C THR A 35 11.900 22.791 7.781 1.00 0.66 C ATOM 525 O THR A 35 11.321 22.948 6.723 1.00 0.77 O ATOM 526 CB THR A 35 10.197 23.944 9.178 1.00 0.65 C ATOM 527 OG1 THR A 35 10.063 25.224 9.774 1.00 0.87 O ATOM 528 CG2 THR A 35 9.706 22.968 10.246 1.00 0.73 C ATOM 0 H THR A 35 12.065 25.450 7.701 1.00 0.65 H new ATOM 0 HA THR A 35 12.181 23.349 9.827 1.00 0.66 H new ATOM 0 HB THR A 35 9.651 23.806 8.245 1.00 0.65 H new ATOM 0 HG1 THR A 35 9.116 25.405 9.950 1.00 0.87 H new ATOM 0 HG21 THR A 35 8.637 23.109 10.404 1.00 0.73 H new ATOM 0 HG22 THR A 35 9.892 21.945 9.918 1.00 0.73 H new ATOM 0 HG23 THR A 35 10.238 23.152 11.179 1.00 0.73 H new ATOM 536 N ILE A 36 12.729 21.808 8.003 1.00 0.57 N ATOM 537 CA ILE A 36 12.998 20.811 6.935 1.00 0.57 C ATOM 538 C ILE A 36 12.156 19.559 7.177 1.00 0.56 C ATOM 539 O ILE A 36 12.138 19.035 8.275 1.00 0.47 O ATOM 540 CB ILE A 36 14.493 20.477 6.992 1.00 0.55 C ATOM 541 CG1 ILE A 36 15.244 21.387 6.024 1.00 0.58 C ATOM 542 CG2 ILE A 36 14.736 19.014 6.581 1.00 0.52 C ATOM 543 CD1 ILE A 36 16.752 21.232 6.234 1.00 0.57 C ATOM 0 H ILE A 36 13.230 21.654 8.878 1.00 0.57 H new ATOM 0 HA ILE A 36 12.737 21.204 5.953 1.00 0.57 H new ATOM 0 HB ILE A 36 14.847 20.625 8.012 1.00 0.55 H new ATOM 0 HG12 ILE A 36 14.983 21.135 4.996 1.00 0.58 H new ATOM 0 HG13 ILE A 36 14.950 22.424 6.183 1.00 0.58 H new ATOM 0 HG21 ILE A 36 15.803 18.795 6.628 1.00 0.52 H new ATOM 0 HG22 ILE A 36 14.200 18.351 7.260 1.00 0.52 H new ATOM 0 HG23 ILE A 36 14.378 18.858 5.564 1.00 0.52 H new ATOM 0 HD11 ILE A 36 17.285 21.883 5.541 1.00 0.57 H new ATOM 0 HD12 ILE A 36 17.007 21.506 7.258 1.00 0.57 H new ATOM 0 HD13 ILE A 36 17.040 20.196 6.053 1.00 0.57 H new ATOM 555 N ILE A 37 11.467 19.106 6.153 1.00 0.63 N ATOM 556 CA ILE A 37 10.626 17.887 6.325 1.00 0.62 C ATOM 557 C ILE A 37 10.822 16.884 5.200 1.00 0.60 C ATOM 558 O ILE A 37 10.358 17.076 4.093 1.00 0.68 O ATOM 559 CB ILE A 37 9.141 18.276 6.364 1.00 0.61 C ATOM 560 CG1 ILE A 37 8.767 18.761 7.761 1.00 0.59 C ATOM 561 CG2 ILE A 37 8.287 17.027 6.059 1.00 0.63 C ATOM 562 CD1 ILE A 37 7.659 19.809 7.641 1.00 0.59 C ATOM 0 H ILE A 37 11.453 19.523 5.222 1.00 0.63 H new ATOM 0 HA ILE A 37 10.935 17.423 7.262 1.00 0.62 H new ATOM 0 HB ILE A 37 8.963 19.063 5.631 1.00 0.61 H new ATOM 0 HG12 ILE A 37 8.430 17.924 8.373 1.00 0.59 H new ATOM 0 HG13 ILE A 37 9.638 19.188 8.258 1.00 0.59 H new ATOM 0 HG21 ILE A 37 7.230 17.294 6.085 1.00 0.63 H new ATOM 0 HG22 ILE A 37 8.541 16.645 5.070 1.00 0.63 H new ATOM 0 HG23 ILE A 37 8.486 16.259 6.807 1.00 0.63 H new ATOM 0 HD11 ILE A 37 7.384 20.163 8.635 1.00 0.59 H new ATOM 0 HD12 ILE A 37 8.015 20.648 7.043 1.00 0.59 H new ATOM 0 HD13 ILE A 37 6.788 19.364 7.160 1.00 0.59 H new ATOM 574 N GLU A 38 11.528 15.837 5.511 1.00 0.51 N ATOM 575 CA GLU A 38 11.774 14.793 4.496 1.00 0.49 C ATOM 576 C GLU A 38 10.711 13.723 4.695 1.00 0.43 C ATOM 577 O GLU A 38 10.273 13.498 5.805 1.00 0.53 O ATOM 578 CB GLU A 38 13.162 14.192 4.726 1.00 0.52 C ATOM 579 CG GLU A 38 14.033 14.452 3.494 1.00 0.50 C ATOM 580 CD GLU A 38 13.436 13.727 2.286 1.00 0.56 C ATOM 581 OE1 GLU A 38 12.472 13.012 2.504 1.00 1.50 O ATOM 582 OE2 GLU A 38 13.980 13.927 1.212 1.00 2.44 O ATOM 0 H GLU A 38 11.944 15.663 6.426 1.00 0.51 H new ATOM 0 HA GLU A 38 11.730 15.199 3.485 1.00 0.49 H new ATOM 0 HB2 GLU A 38 13.621 14.634 5.610 1.00 0.52 H new ATOM 0 HB3 GLU A 38 13.082 13.121 4.910 1.00 0.52 H new ATOM 0 HG2 GLU A 38 14.092 15.522 3.297 1.00 0.50 H new ATOM 0 HG3 GLU A 38 15.050 14.104 3.674 1.00 0.50 H new ATOM 589 N ARG A 39 10.302 13.085 3.647 1.00 0.41 N ATOM 590 CA ARG A 39 9.263 12.044 3.828 1.00 0.35 C ATOM 591 C ARG A 39 9.328 11.004 2.710 1.00 0.45 C ATOM 592 O ARG A 39 10.002 11.201 1.719 1.00 0.57 O ATOM 593 CB ARG A 39 7.909 12.760 3.772 1.00 0.16 C ATOM 594 CG ARG A 39 8.036 13.984 2.851 1.00 0.19 C ATOM 595 CD ARG A 39 6.644 14.532 2.516 1.00 0.18 C ATOM 596 NE ARG A 39 6.156 15.365 3.652 1.00 0.15 N ATOM 597 CZ ARG A 39 6.034 16.654 3.495 1.00 0.41 C ATOM 598 NH1 ARG A 39 7.012 17.317 2.942 1.00 2.63 N ATOM 599 NH2 ARG A 39 4.936 17.237 3.888 1.00 1.94 N ATOM 0 H ARG A 39 10.631 13.231 2.693 1.00 0.41 H new ATOM 0 HA ARG A 39 9.412 11.524 4.774 1.00 0.35 H new ATOM 0 HB2 ARG A 39 7.140 12.084 3.398 1.00 0.16 H new ATOM 0 HB3 ARG A 39 7.604 13.069 4.772 1.00 0.16 H new ATOM 0 HG2 ARG A 39 8.633 14.756 3.337 1.00 0.19 H new ATOM 0 HG3 ARG A 39 8.558 13.708 1.935 1.00 0.19 H new ATOM 0 HD2 ARG A 39 6.685 15.128 1.604 1.00 0.18 H new ATOM 0 HD3 ARG A 39 5.952 13.710 2.329 1.00 0.18 H new ATOM 0 HE ARG A 39 5.920 14.931 4.544 1.00 0.15 H new ATOM 0 HH11 ARG A 39 7.854 16.827 2.641 1.00 2.63 H new ATOM 0 HH12 ARG A 39 6.934 18.326 2.811 1.00 2.63 H new ATOM 0 HH21 ARG A 39 4.189 16.686 4.311 1.00 1.94 H new ATOM 0 HH22 ARG A 39 4.824 18.244 3.773 1.00 1.94 H new ATOM 613 N GLY A 40 8.625 9.914 2.891 1.00 0.41 N ATOM 614 CA GLY A 40 8.643 8.852 1.833 1.00 0.53 C ATOM 615 C GLY A 40 8.594 7.448 2.448 1.00 0.56 C ATOM 616 O GLY A 40 8.286 7.288 3.611 1.00 0.54 O ATOM 0 H GLY A 40 8.049 9.713 3.708 1.00 0.41 H new ATOM 0 HA2 GLY A 40 7.793 8.988 1.165 1.00 0.53 H new ATOM 0 HA3 GLY A 40 9.544 8.954 1.228 1.00 0.53 H new ATOM 620 N CYS A 41 8.890 6.460 1.638 1.00 0.63 N ATOM 621 CA CYS A 41 8.872 5.052 2.139 1.00 0.69 C ATOM 622 C CYS A 41 10.262 4.621 2.633 1.00 0.55 C ATOM 623 O CYS A 41 11.266 5.012 2.071 1.00 0.54 O ATOM 624 CB CYS A 41 8.430 4.156 0.973 1.00 0.89 C ATOM 625 SG CYS A 41 9.259 2.571 0.748 1.00 2.45 S ATOM 0 H CYS A 41 9.142 6.568 0.656 1.00 0.63 H new ATOM 0 HA CYS A 41 8.186 4.967 2.982 1.00 0.69 H new ATOM 0 HB2 CYS A 41 7.364 3.960 1.091 1.00 0.89 H new ATOM 0 HB3 CYS A 41 8.549 4.727 0.052 1.00 0.89 H new ATOM 630 N GLY A 42 10.295 3.816 3.675 1.00 0.56 N ATOM 631 CA GLY A 42 11.619 3.359 4.210 1.00 0.51 C ATOM 632 C GLY A 42 12.058 4.291 5.346 1.00 0.72 C ATOM 633 O GLY A 42 12.326 5.440 5.108 1.00 1.67 O ATOM 0 H GLY A 42 9.476 3.462 4.169 1.00 0.56 H new ATOM 0 HA2 GLY A 42 11.543 2.335 4.574 1.00 0.51 H new ATOM 0 HA3 GLY A 42 12.365 3.360 3.415 1.00 0.51 H new ATOM 637 N CYS A 43 12.134 3.767 6.549 1.00 0.40 N ATOM 638 CA CYS A 43 12.552 4.610 7.721 1.00 0.31 C ATOM 639 C CYS A 43 14.078 4.621 7.961 1.00 0.15 C ATOM 640 O CYS A 43 14.628 3.618 8.373 1.00 0.03 O ATOM 641 CB CYS A 43 11.909 3.989 8.972 1.00 0.38 C ATOM 642 SG CYS A 43 10.154 4.316 9.271 1.00 0.82 S ATOM 0 H CYS A 43 11.925 2.794 6.771 1.00 0.40 H new ATOM 0 HA CYS A 43 12.240 5.635 7.519 1.00 0.31 H new ATOM 0 HB2 CYS A 43 12.043 2.909 8.916 1.00 0.38 H new ATOM 0 HB3 CYS A 43 12.467 4.335 9.842 1.00 0.38 H new ATOM 647 N PRO A 44 14.755 5.742 7.712 1.00 0.43 N ATOM 648 CA PRO A 44 16.208 5.805 7.928 1.00 0.68 C ATOM 649 C PRO A 44 16.508 6.074 9.403 1.00 0.75 C ATOM 650 O PRO A 44 15.670 6.587 10.120 1.00 0.65 O ATOM 651 CB PRO A 44 16.666 7.023 7.113 1.00 0.90 C ATOM 652 CG PRO A 44 15.402 7.858 6.798 1.00 0.99 C ATOM 653 CD PRO A 44 14.184 6.994 7.153 1.00 0.60 C ATOM 0 HA PRO A 44 16.703 4.877 7.641 1.00 0.68 H new ATOM 0 HB2 PRO A 44 17.388 7.614 7.676 1.00 0.90 H new ATOM 0 HB3 PRO A 44 17.159 6.708 6.193 1.00 0.90 H new ATOM 0 HG2 PRO A 44 15.399 8.783 7.375 1.00 0.99 H new ATOM 0 HG3 PRO A 44 15.380 8.139 5.745 1.00 0.99 H new ATOM 0 HD2 PRO A 44 13.542 7.494 7.878 1.00 0.60 H new ATOM 0 HD3 PRO A 44 13.573 6.792 6.273 1.00 0.60 H new ATOM 661 N THR A 45 17.688 5.731 9.834 1.00 1.26 N ATOM 662 CA THR A 45 18.034 5.970 11.254 1.00 1.48 C ATOM 663 C THR A 45 18.450 7.427 11.450 1.00 1.44 C ATOM 664 O THR A 45 19.173 7.977 10.643 1.00 1.78 O ATOM 665 CB THR A 45 19.204 5.057 11.611 1.00 2.04 C ATOM 666 OG1 THR A 45 19.600 4.468 10.386 1.00 1.85 O ATOM 667 CG2 THR A 45 18.733 3.877 12.470 1.00 2.25 C ATOM 0 H THR A 45 18.419 5.300 9.268 1.00 1.26 H new ATOM 0 HA THR A 45 17.174 5.763 11.891 1.00 1.48 H new ATOM 0 HB THR A 45 19.973 5.626 12.133 1.00 2.04 H new ATOM 0 HG1 THR A 45 20.356 3.865 10.542 1.00 1.85 H new ATOM 0 HG21 THR A 45 19.584 3.240 12.712 1.00 2.25 H new ATOM 0 HG22 THR A 45 18.287 4.253 13.391 1.00 2.25 H new ATOM 0 HG23 THR A 45 17.992 3.298 11.918 1.00 2.25 H new ATOM 675 N VAL A 46 17.985 8.018 12.520 1.00 1.41 N ATOM 676 CA VAL A 46 18.332 9.441 12.798 1.00 1.31 C ATOM 677 C VAL A 46 19.087 9.598 14.115 1.00 1.66 C ATOM 678 O VAL A 46 19.294 8.643 14.837 1.00 2.06 O ATOM 679 CB VAL A 46 17.021 10.219 12.910 1.00 0.85 C ATOM 680 CG1 VAL A 46 16.179 9.980 11.658 1.00 0.50 C ATOM 681 CG2 VAL A 46 16.249 9.731 14.140 1.00 1.06 C ATOM 0 H VAL A 46 17.380 7.576 13.212 1.00 1.41 H new ATOM 0 HA VAL A 46 18.970 9.808 11.994 1.00 1.31 H new ATOM 0 HB VAL A 46 17.235 11.283 13.007 1.00 0.85 H new ATOM 0 HG11 VAL A 46 15.244 10.534 11.737 1.00 0.50 H new ATOM 0 HG12 VAL A 46 16.729 10.319 10.780 1.00 0.50 H new ATOM 0 HG13 VAL A 46 15.963 8.916 11.563 1.00 0.50 H new ATOM 0 HG21 VAL A 46 15.313 10.283 14.225 1.00 1.06 H new ATOM 0 HG22 VAL A 46 16.035 8.667 14.037 1.00 1.06 H new ATOM 0 HG23 VAL A 46 16.849 9.895 15.035 1.00 1.06 H new ATOM 691 N LYS A 47 19.480 10.814 14.397 1.00 1.54 N ATOM 692 CA LYS A 47 20.226 11.086 15.659 1.00 1.85 C ATOM 693 C LYS A 47 19.296 11.760 16.676 1.00 1.64 C ATOM 694 O LYS A 47 18.298 12.345 16.299 1.00 1.31 O ATOM 695 CB LYS A 47 21.361 12.071 15.338 1.00 2.05 C ATOM 696 CG LYS A 47 22.687 11.315 15.193 1.00 2.91 C ATOM 697 CD LYS A 47 23.834 12.322 15.019 1.00 3.41 C ATOM 698 CE LYS A 47 24.009 13.146 16.302 1.00 4.75 C ATOM 699 NZ LYS A 47 23.385 14.491 16.145 1.00 5.78 N ATOM 0 H LYS A 47 19.316 11.629 13.807 1.00 1.54 H new ATOM 0 HA LYS A 47 20.609 10.151 16.068 1.00 1.85 H new ATOM 0 HB2 LYS A 47 21.137 12.609 14.417 1.00 2.05 H new ATOM 0 HB3 LYS A 47 21.442 12.815 16.130 1.00 2.05 H new ATOM 0 HG2 LYS A 47 22.863 10.696 16.072 1.00 2.91 H new ATOM 0 HG3 LYS A 47 22.644 10.645 14.335 1.00 2.91 H new ATOM 0 HD2 LYS A 47 24.759 11.795 14.787 1.00 3.41 H new ATOM 0 HD3 LYS A 47 23.624 12.983 14.178 1.00 3.41 H new ATOM 0 HE2 LYS A 47 23.554 12.623 17.143 1.00 4.75 H new ATOM 0 HE3 LYS A 47 25.069 13.254 16.530 1.00 4.75 H new ATOM 0 HZ1 LYS A 47 24.120 15.190 15.913 1.00 5.78 H new ATOM 0 HZ2 LYS A 47 22.682 14.460 15.379 1.00 5.78 H new ATOM 0 HZ3 LYS A 47 22.917 14.763 17.033 1.00 5.78 H new ATOM 713 N PRO A 48 19.629 11.682 17.950 1.00 1.88 N ATOM 714 CA PRO A 48 18.791 12.304 18.978 1.00 1.80 C ATOM 715 C PRO A 48 18.597 13.783 18.671 1.00 1.40 C ATOM 716 O PRO A 48 19.520 14.569 18.763 1.00 1.52 O ATOM 717 CB PRO A 48 19.576 12.141 20.287 1.00 2.22 C ATOM 718 CG PRO A 48 20.858 11.328 19.967 1.00 2.49 C ATOM 719 CD PRO A 48 20.838 11.004 18.464 1.00 2.28 C ATOM 0 HA PRO A 48 17.802 11.849 19.030 1.00 1.80 H new ATOM 0 HB2 PRO A 48 19.834 13.115 20.703 1.00 2.22 H new ATOM 0 HB3 PRO A 48 18.972 11.626 21.034 1.00 2.22 H new ATOM 0 HG2 PRO A 48 21.749 11.901 20.224 1.00 2.49 H new ATOM 0 HG3 PRO A 48 20.888 10.411 20.556 1.00 2.49 H new ATOM 0 HD2 PRO A 48 21.738 11.369 17.968 1.00 2.28 H new ATOM 0 HD3 PRO A 48 20.793 9.929 18.291 1.00 2.28 H new ATOM 727 N GLY A 49 17.399 14.131 18.307 1.00 1.03 N ATOM 728 CA GLY A 49 17.112 15.558 17.983 1.00 0.64 C ATOM 729 C GLY A 49 16.133 15.637 16.811 1.00 0.50 C ATOM 730 O GLY A 49 15.136 16.329 16.876 1.00 0.52 O ATOM 0 H GLY A 49 16.607 13.495 18.219 1.00 1.03 H new ATOM 0 HA2 GLY A 49 16.692 16.061 18.854 1.00 0.64 H new ATOM 0 HA3 GLY A 49 18.037 16.076 17.731 1.00 0.64 H new ATOM 734 N ILE A 50 16.442 14.927 15.757 1.00 0.39 N ATOM 735 CA ILE A 50 15.541 14.947 14.574 1.00 0.30 C ATOM 736 C ILE A 50 14.288 14.123 14.879 1.00 0.51 C ATOM 737 O ILE A 50 14.367 13.098 15.527 1.00 0.65 O ATOM 738 CB ILE A 50 16.303 14.326 13.396 1.00 0.21 C ATOM 739 CG1 ILE A 50 17.608 15.084 13.174 1.00 0.26 C ATOM 740 CG2 ILE A 50 15.462 14.434 12.114 1.00 0.21 C ATOM 741 CD1 ILE A 50 18.310 14.540 11.925 1.00 0.46 C ATOM 0 H ILE A 50 17.272 14.341 15.667 1.00 0.39 H new ATOM 0 HA ILE A 50 15.239 15.966 14.332 1.00 0.30 H new ATOM 0 HB ILE A 50 16.506 13.280 13.624 1.00 0.21 H new ATOM 0 HG12 ILE A 50 17.407 16.149 13.056 1.00 0.26 H new ATOM 0 HG13 ILE A 50 18.256 14.976 14.044 1.00 0.26 H new ATOM 0 HG21 ILE A 50 16.009 13.991 11.282 1.00 0.21 H new ATOM 0 HG22 ILE A 50 14.519 13.904 12.252 1.00 0.21 H new ATOM 0 HG23 ILE A 50 15.260 15.483 11.898 1.00 0.21 H new ATOM 0 HD11 ILE A 50 19.242 15.082 11.767 1.00 0.46 H new ATOM 0 HD12 ILE A 50 18.525 13.480 12.061 1.00 0.46 H new ATOM 0 HD13 ILE A 50 17.663 14.671 11.058 1.00 0.46 H new ATOM 753 N LYS A 51 13.156 14.581 14.413 1.00 0.58 N ATOM 754 CA LYS A 51 11.904 13.821 14.683 1.00 0.79 C ATOM 755 C LYS A 51 11.588 12.821 13.574 1.00 0.62 C ATOM 756 O LYS A 51 11.306 13.200 12.455 1.00 0.77 O ATOM 757 CB LYS A 51 10.737 14.814 14.770 1.00 1.01 C ATOM 758 CG LYS A 51 10.592 15.326 16.208 1.00 1.15 C ATOM 759 CD LYS A 51 11.802 16.195 16.557 1.00 1.74 C ATOM 760 CE LYS A 51 11.603 16.799 17.948 1.00 1.87 C ATOM 761 NZ LYS A 51 12.672 16.328 18.877 1.00 1.32 N ATOM 0 H LYS A 51 13.046 15.435 13.866 1.00 0.58 H new ATOM 0 HA LYS A 51 12.043 13.272 15.614 1.00 0.79 H new ATOM 0 HB2 LYS A 51 10.909 15.651 14.093 1.00 1.01 H new ATOM 0 HB3 LYS A 51 9.813 14.331 14.452 1.00 1.01 H new ATOM 0 HG2 LYS A 51 9.673 15.903 16.310 1.00 1.15 H new ATOM 0 HG3 LYS A 51 10.520 14.487 16.900 1.00 1.15 H new ATOM 0 HD2 LYS A 51 12.713 15.597 16.534 1.00 1.74 H new ATOM 0 HD3 LYS A 51 11.922 16.987 15.817 1.00 1.74 H new ATOM 0 HE2 LYS A 51 11.620 17.887 17.885 1.00 1.87 H new ATOM 0 HE3 LYS A 51 10.624 16.518 18.337 1.00 1.87 H new ATOM 0 HZ1 LYS A 51 12.750 16.986 19.679 1.00 1.32 H new ATOM 0 HZ2 LYS A 51 12.432 15.379 19.229 1.00 1.32 H new ATOM 0 HZ3 LYS A 51 13.580 16.290 18.371 1.00 1.32 H new ATOM 775 N LEU A 52 11.638 11.561 13.920 1.00 0.45 N ATOM 776 CA LEU A 52 11.343 10.500 12.918 1.00 0.30 C ATOM 777 C LEU A 52 10.018 9.834 13.270 1.00 0.46 C ATOM 778 O LEU A 52 9.960 8.997 14.149 1.00 0.59 O ATOM 779 CB LEU A 52 12.461 9.439 12.968 1.00 0.35 C ATOM 780 CG LEU A 52 12.070 8.208 12.122 1.00 0.59 C ATOM 781 CD1 LEU A 52 11.900 8.620 10.656 1.00 0.61 C ATOM 782 CD2 LEU A 52 13.176 7.157 12.222 1.00 0.95 C ATOM 0 H LEU A 52 11.871 11.223 14.854 1.00 0.45 H new ATOM 0 HA LEU A 52 11.286 10.939 11.922 1.00 0.30 H new ATOM 0 HB2 LEU A 52 13.392 9.864 12.594 1.00 0.35 H new ATOM 0 HB3 LEU A 52 12.640 9.138 14.000 1.00 0.35 H new ATOM 0 HG LEU A 52 11.131 7.797 12.494 1.00 0.59 H new ATOM 0 HD11 LEU A 52 11.624 7.748 10.063 1.00 0.61 H new ATOM 0 HD12 LEU A 52 11.117 9.374 10.578 1.00 0.61 H new ATOM 0 HD13 LEU A 52 12.838 9.031 10.282 1.00 0.61 H new ATOM 0 HD21 LEU A 52 12.905 6.285 11.626 1.00 0.95 H new ATOM 0 HD22 LEU A 52 14.110 7.575 11.848 1.00 0.95 H new ATOM 0 HD23 LEU A 52 13.302 6.860 13.263 1.00 0.95 H new ATOM 794 N SER A 53 8.985 10.207 12.573 1.00 0.55 N ATOM 795 CA SER A 53 7.659 9.601 12.857 1.00 0.70 C ATOM 796 C SER A 53 7.394 8.470 11.870 1.00 0.57 C ATOM 797 O SER A 53 7.014 8.704 10.738 1.00 0.51 O ATOM 798 CB SER A 53 6.578 10.681 12.699 1.00 0.95 C ATOM 799 OG SER A 53 7.307 11.897 12.610 1.00 1.74 O ATOM 0 H SER A 53 9.000 10.900 11.825 1.00 0.55 H new ATOM 0 HA SER A 53 7.643 9.203 13.872 1.00 0.70 H new ATOM 0 HB2 SER A 53 5.975 10.513 11.807 1.00 0.95 H new ATOM 0 HB3 SER A 53 5.895 10.688 13.549 1.00 0.95 H new ATOM 0 HG SER A 53 6.683 12.645 12.504 1.00 1.74 H new ATOM 805 N CYS A 54 7.621 7.265 12.317 1.00 0.57 N ATOM 806 CA CYS A 54 7.393 6.099 11.428 1.00 0.50 C ATOM 807 C CYS A 54 6.048 5.447 11.708 1.00 0.48 C ATOM 808 O CYS A 54 5.498 5.582 12.783 1.00 0.83 O ATOM 809 CB CYS A 54 8.505 5.078 11.684 1.00 0.58 C ATOM 810 SG CYS A 54 10.130 5.419 10.963 1.00 0.51 S ATOM 0 H CYS A 54 7.953 7.042 13.255 1.00 0.57 H new ATOM 0 HA CYS A 54 7.398 6.437 10.392 1.00 0.50 H new ATOM 0 HB2 CYS A 54 8.629 4.978 12.762 1.00 0.58 H new ATOM 0 HB3 CYS A 54 8.167 4.111 11.311 1.00 0.58 H new ATOM 815 N CYS A 55 5.538 4.756 10.727 1.00 0.55 N ATOM 816 CA CYS A 55 4.226 4.088 10.920 1.00 0.60 C ATOM 817 C CYS A 55 4.017 2.982 9.894 1.00 0.73 C ATOM 818 O CYS A 55 4.412 3.106 8.752 1.00 1.01 O ATOM 819 CB CYS A 55 3.132 5.141 10.737 1.00 0.61 C ATOM 820 SG CYS A 55 3.669 6.823 10.341 1.00 0.58 S ATOM 0 H CYS A 55 5.968 4.627 9.811 1.00 0.55 H new ATOM 0 HA CYS A 55 4.193 3.644 11.915 1.00 0.60 H new ATOM 0 HB2 CYS A 55 2.465 4.803 9.944 1.00 0.61 H new ATOM 0 HB3 CYS A 55 2.543 5.180 11.653 1.00 0.61 H new ATOM 825 N GLU A 56 3.395 1.920 10.321 1.00 0.52 N ATOM 826 CA GLU A 56 3.150 0.797 9.385 1.00 0.63 C ATOM 827 C GLU A 56 1.783 0.932 8.733 1.00 0.69 C ATOM 828 O GLU A 56 1.075 -0.040 8.569 1.00 0.79 O ATOM 829 CB GLU A 56 3.192 -0.508 10.179 1.00 0.71 C ATOM 830 CG GLU A 56 4.405 -0.463 11.100 1.00 0.66 C ATOM 831 CD GLU A 56 4.974 -1.875 11.269 1.00 1.03 C ATOM 832 OE1 GLU A 56 4.175 -2.795 11.199 1.00 1.08 O ATOM 833 OE2 GLU A 56 6.176 -1.955 11.460 1.00 3.31 O ATOM 0 H GLU A 56 3.049 1.784 11.271 1.00 0.52 H new ATOM 0 HA GLU A 56 3.912 0.805 8.606 1.00 0.63 H new ATOM 0 HB2 GLU A 56 2.278 -0.630 10.760 1.00 0.71 H new ATOM 0 HB3 GLU A 56 3.258 -1.362 9.505 1.00 0.71 H new ATOM 0 HG2 GLU A 56 5.165 0.199 10.685 1.00 0.66 H new ATOM 0 HG3 GLU A 56 4.122 -0.055 12.071 1.00 0.66 H new ATOM 840 N SER A 57 1.438 2.141 8.386 1.00 0.67 N ATOM 841 CA SER A 57 0.117 2.379 7.738 1.00 0.78 C ATOM 842 C SER A 57 0.283 3.216 6.475 1.00 0.75 C ATOM 843 O SER A 57 1.322 3.805 6.250 1.00 1.21 O ATOM 844 CB SER A 57 -0.777 3.149 8.716 1.00 0.77 C ATOM 845 OG SER A 57 -1.951 3.422 7.966 1.00 0.87 O ATOM 0 H SER A 57 2.012 2.973 8.523 1.00 0.67 H new ATOM 0 HA SER A 57 -0.326 1.419 7.475 1.00 0.78 H new ATOM 0 HB2 SER A 57 -0.999 2.557 9.604 1.00 0.77 H new ATOM 0 HB3 SER A 57 -0.298 4.067 9.056 1.00 0.77 H new ATOM 0 HG SER A 57 -2.587 3.917 8.523 1.00 0.87 H new ATOM 851 N GLU A 58 -0.743 3.249 5.674 1.00 0.30 N ATOM 852 CA GLU A 58 -0.662 4.042 4.422 1.00 0.28 C ATOM 853 C GLU A 58 -0.645 5.539 4.732 1.00 0.29 C ATOM 854 O GLU A 58 -1.098 5.952 5.781 1.00 0.33 O ATOM 855 CB GLU A 58 -1.900 3.728 3.571 1.00 0.32 C ATOM 856 CG GLU A 58 -3.164 4.047 4.376 1.00 0.28 C ATOM 857 CD GLU A 58 -4.095 2.836 4.357 1.00 1.92 C ATOM 858 OE1 GLU A 58 -3.666 1.812 4.864 1.00 3.53 O ATOM 859 OE2 GLU A 58 -5.186 3.001 3.835 1.00 1.92 O ATOM 0 H GLU A 58 -1.627 2.765 5.831 1.00 0.30 H new ATOM 0 HA GLU A 58 0.254 3.783 3.892 1.00 0.28 H new ATOM 0 HB2 GLU A 58 -1.882 4.315 2.653 1.00 0.32 H new ATOM 0 HB3 GLU A 58 -1.897 2.678 3.278 1.00 0.32 H new ATOM 0 HG2 GLU A 58 -2.900 4.301 5.403 1.00 0.28 H new ATOM 0 HG3 GLU A 58 -3.669 4.915 3.952 1.00 0.28 H new ATOM 866 N VAL A 59 -0.114 6.308 3.807 1.00 0.28 N ATOM 867 CA VAL A 59 -0.038 7.791 3.988 1.00 0.29 C ATOM 868 C VAL A 59 0.111 8.177 5.456 1.00 0.36 C ATOM 869 O VAL A 59 -0.861 8.267 6.181 1.00 0.54 O ATOM 870 CB VAL A 59 -1.324 8.444 3.430 1.00 0.34 C ATOM 871 CG1 VAL A 59 -1.173 8.708 1.924 1.00 0.28 C ATOM 872 CG2 VAL A 59 -2.521 7.517 3.647 1.00 0.35 C ATOM 0 H VAL A 59 0.273 5.965 2.927 1.00 0.28 H new ATOM 0 HA VAL A 59 0.841 8.145 3.449 1.00 0.29 H new ATOM 0 HB VAL A 59 -1.486 9.385 3.955 1.00 0.34 H new ATOM 0 HG11 VAL A 59 -2.084 9.168 1.542 1.00 0.28 H new ATOM 0 HG12 VAL A 59 -0.330 9.378 1.755 1.00 0.28 H new ATOM 0 HG13 VAL A 59 -0.997 7.766 1.405 1.00 0.28 H new ATOM 0 HG21 VAL A 59 -3.421 7.986 3.251 1.00 0.35 H new ATOM 0 HG22 VAL A 59 -2.348 6.572 3.132 1.00 0.35 H new ATOM 0 HG23 VAL A 59 -2.648 7.331 4.713 1.00 0.35 H new ATOM 882 N CYS A 60 1.329 8.404 5.868 1.00 0.28 N ATOM 883 CA CYS A 60 1.552 8.785 7.287 1.00 0.40 C ATOM 884 C CYS A 60 2.770 9.707 7.450 1.00 0.43 C ATOM 885 O CYS A 60 3.493 9.608 8.422 1.00 0.83 O ATOM 886 CB CYS A 60 1.781 7.494 8.094 1.00 0.44 C ATOM 887 SG CYS A 60 3.485 6.940 8.335 1.00 0.50 S ATOM 0 H CYS A 60 2.167 8.343 5.290 1.00 0.28 H new ATOM 0 HA CYS A 60 0.679 9.331 7.645 1.00 0.40 H new ATOM 0 HB2 CYS A 60 1.331 7.630 9.077 1.00 0.44 H new ATOM 0 HB3 CYS A 60 1.234 6.690 7.601 1.00 0.44 H new ATOM 892 N ASN A 61 2.969 10.602 6.508 1.00 0.18 N ATOM 893 CA ASN A 61 4.142 11.525 6.620 1.00 0.20 C ATOM 894 C ASN A 61 3.823 12.925 6.132 1.00 0.50 C ATOM 895 O ASN A 61 4.665 13.802 6.142 1.00 1.99 O ATOM 896 CB ASN A 61 5.303 10.997 5.775 1.00 0.59 C ATOM 897 CG ASN A 61 4.860 9.838 4.878 1.00 0.20 C ATOM 898 OD1 ASN A 61 4.089 8.979 5.258 1.00 0.31 O ATOM 899 ND2 ASN A 61 5.356 9.768 3.675 1.00 0.54 N ATOM 0 H ASN A 61 2.382 10.731 5.684 1.00 0.18 H new ATOM 0 HA ASN A 61 4.404 11.568 7.677 1.00 0.20 H new ATOM 0 HB2 ASN A 61 5.703 11.803 5.160 1.00 0.59 H new ATOM 0 HB3 ASN A 61 6.109 10.665 6.429 1.00 0.59 H new ATOM 0 HD21 ASN A 61 5.096 8.996 3.060 1.00 0.54 H new ATOM 0 HD22 ASN A 61 6.004 10.485 3.348 1.00 0.54 H new ATOM 906 N ASN A 62 2.620 13.108 5.732 1.00 1.08 N ATOM 907 CA ASN A 62 2.211 14.444 5.236 1.00 1.08 C ATOM 908 C ASN A 62 2.621 15.534 6.227 1.00 1.80 C ATOM 909 O ASN A 62 1.931 15.644 7.227 1.00 3.68 O ATOM 910 CB ASN A 62 0.684 14.452 5.091 1.00 1.87 C ATOM 911 CG ASN A 62 0.156 15.870 5.319 1.00 1.43 C ATOM 912 OD1 ASN A 62 -0.430 16.153 6.450 1.00 2.04 O flip ATOM 913 ND2 ASN A 62 0.270 16.731 4.468 1.00 2.59 N flip ATOM 914 OXT ASN A 62 3.604 16.194 5.933 1.00 1.00 O ATOM 0 H ASN A 62 1.891 12.395 5.722 1.00 1.08 H new ATOM 0 HA ASN A 62 2.697 14.641 4.280 1.00 1.08 H new ATOM 0 HB2 ASN A 62 0.401 14.103 4.098 1.00 1.87 H new ATOM 0 HB3 ASN A 62 0.236 13.766 5.810 1.00 1.87 H new ATOM 0 HD21 ASN A 62 0.727 16.515 3.582 1.00 2.59 H new ATOM 0 HD22 ASN A 62 -0.092 17.669 4.640 1.00 2.59 H new