USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=22 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 28 GLN : amide:sc= -1.97! C(o=-3.5!,f=-13!) USER MOD Set 1.2: A 51 LYS NZ :NH3+ 169:sc= -1.54! (180deg=-2.2!) USER MOD Set 2.1: A 6 HIS : no HD1:sc= -15! C(o=-18!,f=-20!) USER MOD Set 2.2: A 10 GLN :FLIP amide:sc= -3 F(o=-21!,f=-18) USER MOD Set 2.3: A 13 THR OG1 : rot 180:sc= 0.0214 USER MOD Set 3.1: A 7 GLN :FLIP amide:sc= -1.19 F(o=-8.3!,f=-1.2) USER MOD Set 3.2: A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -178:sc= -4.65! (180deg=-4.78!) USER MOD Single : A 5 ASN :FLIP amide:sc= -2.1! C(o=-3.2!,f=-2.1!) USER MOD Single : A 9 SER OG : rot 66:sc= 1.26 USER MOD Single : A 12 GLN : amide:sc= -4.75! C(o=-4.8!,f=-7.8!) 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 180:sc= 0.191 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 11:sc= 0.874 USER MOD Single : A 25 TYR OH : rot -79:sc= 0.436 USER MOD Single : A 26 HIS : no HE2:sc= -3.75! C(o=-3.7!,f=-7.7!) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -2.76! (180deg=-3.39!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0566 USER MOD Single : A 45 THR OG1 : rot 97:sc= 0.0783 USER MOD Single : A 47 LYS NZ :NH3+ 133:sc= -0.185 (180deg=-1.19) USER MOD Single : A 53 SER OG : rot 64:sc= -0.39! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -4.42! C(o=-4.4!,f=-16!) USER MOD Single : A 62 ASN : amide:sc= -0.0112 K(o=-0.011,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.149 0.289 2.120 1.00 3.81 N ATOM 2 CA ARG A 1 1.907 0.909 1.589 1.00 1.77 C ATOM 3 C ARG A 1 2.245 2.235 0.918 1.00 1.63 C ATOM 4 O ARG A 1 3.261 2.353 0.266 1.00 2.50 O ATOM 5 CB ARG A 1 0.901 1.166 2.725 1.00 0.99 C ATOM 6 CG ARG A 1 1.013 0.052 3.776 1.00 0.80 C ATOM 7 CD ARG A 1 2.278 0.246 4.622 1.00 0.55 C ATOM 8 NE ARG A 1 1.908 0.158 6.059 1.00 0.83 N ATOM 9 CZ ARG A 1 1.421 -0.958 6.527 1.00 0.73 C ATOM 10 NH1 ARG A 1 2.244 -1.909 6.877 1.00 0.65 N ATOM 11 NH2 ARG A 1 0.127 -1.089 6.624 1.00 0.76 N ATOM 0 H1 ARG A 1 2.922 -0.632 2.548 1.00 3.81 H new ATOM 0 H2 ARG A 1 3.828 0.152 1.344 1.00 3.81 H new ATOM 0 H3 ARG A 1 3.567 0.912 2.840 1.00 3.81 H new ATOM 0 HA ARG A 1 1.462 0.225 0.866 1.00 1.77 H new ATOM 0 HB2 ARG A 1 1.097 2.135 3.185 1.00 0.99 H new ATOM 0 HB3 ARG A 1 -0.112 1.202 2.325 1.00 0.99 H new ATOM 0 HG2 ARG A 1 0.133 0.059 4.419 1.00 0.80 H new ATOM 0 HG3 ARG A 1 1.041 -0.920 3.284 1.00 0.80 H new ATOM 0 HD2 ARG A 1 3.018 -0.515 4.375 1.00 0.55 H new ATOM 0 HD3 ARG A 1 2.732 1.214 4.407 1.00 0.55 H new ATOM 0 HE ARG A 1 2.034 0.963 6.673 1.00 0.83 H new ATOM 0 HH11 ARG A 1 3.250 -1.773 6.783 1.00 0.65 H new ATOM 0 HH12 ARG A 1 1.881 -2.788 7.245 1.00 0.65 H new ATOM 0 HH21 ARG A 1 -0.486 -0.326 6.336 1.00 0.76 H new ATOM 0 HH22 ARG A 1 -0.272 -1.954 6.988 1.00 0.76 H new ATOM 27 N ILE A 2 1.394 3.211 1.091 1.00 0.60 N ATOM 28 CA ILE A 2 1.672 4.528 0.459 1.00 0.41 C ATOM 29 C ILE A 2 2.321 5.473 1.434 1.00 0.29 C ATOM 30 O ILE A 2 2.113 5.396 2.624 1.00 0.25 O ATOM 31 CB ILE A 2 0.367 5.166 -0.003 1.00 0.46 C ATOM 32 CG1 ILE A 2 -0.174 4.346 -1.168 1.00 0.65 C ATOM 33 CG2 ILE A 2 0.677 6.616 -0.474 1.00 0.35 C ATOM 34 CD1 ILE A 2 -1.471 4.966 -1.667 1.00 0.75 C ATOM 0 H ILE A 2 0.532 3.154 1.634 1.00 0.60 H new ATOM 0 HA ILE A 2 2.341 4.352 -0.383 1.00 0.41 H new ATOM 0 HB ILE A 2 -0.369 5.192 0.800 1.00 0.46 H new ATOM 0 HG12 ILE A 2 0.559 4.312 -1.974 1.00 0.65 H new ATOM 0 HG13 ILE A 2 -0.348 3.317 -0.852 1.00 0.65 H new ATOM 0 HG21 ILE A 2 -0.243 7.094 -0.810 1.00 0.35 H new ATOM 0 HG22 ILE A 2 1.100 7.185 0.354 1.00 0.35 H new ATOM 0 HG23 ILE A 2 1.392 6.586 -1.296 1.00 0.35 H new ATOM 0 HD11 ILE A 2 -1.858 4.379 -2.500 1.00 0.75 H new ATOM 0 HD12 ILE A 2 -2.203 4.977 -0.860 1.00 0.75 H new ATOM 0 HD13 ILE A 2 -1.282 5.987 -1.999 1.00 0.75 H new ATOM 46 N CYS A 3 3.060 6.381 0.889 1.00 0.29 N ATOM 47 CA CYS A 3 3.747 7.366 1.752 1.00 0.34 C ATOM 48 C CYS A 3 4.140 8.595 0.944 1.00 0.31 C ATOM 49 O CYS A 3 4.704 8.489 -0.128 1.00 0.37 O ATOM 50 CB CYS A 3 5.002 6.711 2.339 1.00 0.56 C ATOM 51 SG CYS A 3 4.900 4.955 2.788 1.00 0.33 S ATOM 0 H CYS A 3 3.220 6.486 -0.113 1.00 0.29 H new ATOM 0 HA CYS A 3 3.077 7.679 2.552 1.00 0.34 H new ATOM 0 HB2 CYS A 3 5.811 6.827 1.617 1.00 0.56 H new ATOM 0 HB3 CYS A 3 5.287 7.270 3.230 1.00 0.56 H new ATOM 56 N PHE A 4 3.828 9.739 1.477 1.00 0.31 N ATOM 57 CA PHE A 4 4.163 10.998 0.770 1.00 0.28 C ATOM 58 C PHE A 4 5.663 11.156 0.580 1.00 0.35 C ATOM 59 O PHE A 4 6.437 10.761 1.430 1.00 0.44 O ATOM 60 CB PHE A 4 3.649 12.148 1.627 1.00 0.32 C ATOM 61 CG PHE A 4 2.119 12.145 1.601 1.00 0.33 C ATOM 62 CD1 PHE A 4 1.428 12.242 0.402 1.00 0.43 C ATOM 63 CD2 PHE A 4 1.410 11.921 2.765 1.00 0.32 C ATOM 64 CE1 PHE A 4 0.059 12.093 0.373 1.00 0.52 C ATOM 65 CE2 PHE A 4 0.042 11.777 2.733 1.00 0.35 C ATOM 66 CZ PHE A 4 -0.633 11.855 1.535 1.00 0.46 C ATOM 0 H PHE A 4 3.355 9.855 2.373 1.00 0.31 H new ATOM 0 HA PHE A 4 3.705 10.988 -0.219 1.00 0.28 H new ATOM 0 HB2 PHE A 4 4.008 12.044 2.651 1.00 0.32 H new ATOM 0 HB3 PHE A 4 4.030 13.097 1.250 1.00 0.32 H new ATOM 0 HD1 PHE A 4 1.967 12.435 -0.514 1.00 0.43 H new ATOM 0 HD2 PHE A 4 1.933 11.858 3.708 1.00 0.32 H new ATOM 0 HE1 PHE A 4 -0.471 12.163 -0.565 1.00 0.52 H new ATOM 0 HE2 PHE A 4 -0.503 11.603 3.649 1.00 0.35 H new ATOM 0 HZ PHE A 4 -1.705 11.729 1.509 1.00 0.46 H new ATOM 76 N ASN A 5 6.043 11.744 -0.531 1.00 0.32 N ATOM 77 CA ASN A 5 7.502 11.935 -0.791 1.00 0.39 C ATOM 78 C ASN A 5 7.855 13.357 -1.241 1.00 0.37 C ATOM 79 O ASN A 5 8.677 13.531 -2.117 1.00 0.37 O ATOM 80 CB ASN A 5 7.937 10.937 -1.878 1.00 0.45 C ATOM 81 CG ASN A 5 7.476 11.423 -3.249 1.00 0.42 C ATOM 82 OD1 ASN A 5 6.317 11.037 -3.687 1.00 1.05 O flip ATOM 83 ND2 ASN A 5 8.171 12.144 -3.937 1.00 0.71 N flip ATOM 0 H ASN A 5 5.416 12.094 -1.256 1.00 0.32 H new ATOM 0 HA ASN A 5 8.029 11.763 0.148 1.00 0.39 H new ATOM 0 HB2 ASN A 5 9.021 10.826 -1.868 1.00 0.45 H new ATOM 0 HB3 ASN A 5 7.514 9.954 -1.671 1.00 0.45 H new ATOM 0 HD21 ASN A 5 9.083 12.450 -3.596 1.00 0.71 H new ATOM 0 HD22 ASN A 5 7.843 12.444 -4.855 1.00 0.71 H new ATOM 90 N HIS A 6 7.246 14.344 -0.622 1.00 0.47 N ATOM 91 CA HIS A 6 7.545 15.762 -1.009 1.00 0.58 C ATOM 92 C HIS A 6 8.201 16.512 0.165 1.00 0.57 C ATOM 93 O HIS A 6 8.860 15.910 0.985 1.00 0.45 O ATOM 94 CB HIS A 6 6.227 16.438 -1.439 1.00 0.63 C ATOM 95 CG HIS A 6 5.064 15.716 -0.829 1.00 0.58 C ATOM 96 ND1 HIS A 6 4.290 16.163 0.068 1.00 0.70 N ATOM 97 CD2 HIS A 6 4.577 14.508 -1.166 1.00 0.45 C ATOM 98 CE1 HIS A 6 3.363 15.320 0.303 1.00 0.64 C ATOM 99 NE2 HIS A 6 3.480 14.243 -0.456 1.00 0.49 N ATOM 0 H HIS A 6 6.562 14.231 0.126 1.00 0.47 H new ATOM 0 HA HIS A 6 8.249 15.784 -1.841 1.00 0.58 H new ATOM 0 HB2 HIS A 6 6.224 17.482 -1.125 1.00 0.63 H new ATOM 0 HB3 HIS A 6 6.142 16.431 -2.526 1.00 0.63 H new ATOM 0 HD2 HIS A 6 5.011 13.849 -1.904 1.00 0.45 H new ATOM 0 HE1 HIS A 6 2.579 15.467 1.031 1.00 0.64 H new ATOM 0 HE2 HIS A 6 2.882 13.418 -0.490 1.00 0.49 H new ATOM 107 N GLN A 7 8.028 17.804 0.226 1.00 0.76 N ATOM 108 CA GLN A 7 8.644 18.580 1.338 1.00 0.73 C ATOM 109 C GLN A 7 7.767 19.772 1.728 1.00 0.83 C ATOM 110 O GLN A 7 7.013 20.281 0.922 1.00 0.99 O ATOM 111 CB GLN A 7 9.995 19.116 0.829 1.00 0.95 C ATOM 112 CG GLN A 7 11.162 18.377 1.496 1.00 1.02 C ATOM 113 CD GLN A 7 11.535 19.084 2.801 1.00 1.38 C ATOM 114 OE1 GLN A 7 10.685 19.918 3.340 1.00 1.45 O flip ATOM 115 NE2 GLN A 7 12.605 18.886 3.342 1.00 1.67 N flip ATOM 0 H GLN A 7 7.489 18.353 -0.443 1.00 0.76 H new ATOM 0 HA GLN A 7 8.760 17.937 2.211 1.00 0.73 H new ATOM 0 HB2 GLN A 7 10.054 18.997 -0.253 1.00 0.95 H new ATOM 0 HB3 GLN A 7 10.069 20.184 1.036 1.00 0.95 H new ATOM 0 HG2 GLN A 7 10.884 17.342 1.697 1.00 1.02 H new ATOM 0 HG3 GLN A 7 12.021 18.351 0.825 1.00 1.02 H new ATOM 0 HE21 GLN A 7 13.274 18.237 2.928 1.00 1.67 H new ATOM 0 HE22 GLN A 7 12.834 19.369 4.211 1.00 1.67 H new ATOM 124 N SER A 8 7.894 20.195 2.959 1.00 0.75 N ATOM 125 CA SER A 8 7.085 21.352 3.436 1.00 0.90 C ATOM 126 C SER A 8 5.654 21.294 2.898 1.00 1.00 C ATOM 127 O SER A 8 5.015 20.264 2.952 1.00 1.03 O ATOM 128 CB SER A 8 7.754 22.641 2.942 1.00 1.09 C ATOM 129 OG SER A 8 9.110 22.503 3.343 1.00 1.42 O ATOM 0 H SER A 8 8.522 19.789 3.652 1.00 0.75 H new ATOM 0 HA SER A 8 7.037 21.324 4.525 1.00 0.90 H new ATOM 0 HB2 SER A 8 7.667 22.746 1.861 1.00 1.09 H new ATOM 0 HB3 SER A 8 7.295 23.524 3.386 1.00 1.09 H new ATOM 0 HG SER A 8 9.616 23.293 3.062 1.00 1.42 H new ATOM 135 N SER A 9 5.184 22.408 2.390 1.00 1.09 N ATOM 136 CA SER A 9 3.796 22.450 1.840 1.00 1.22 C ATOM 137 C SER A 9 3.809 22.631 0.322 1.00 1.28 C ATOM 138 O SER A 9 3.933 23.734 -0.175 1.00 1.77 O ATOM 139 CB SER A 9 3.068 23.642 2.468 1.00 1.50 C ATOM 140 OG SER A 9 3.855 24.760 2.090 1.00 1.33 O ATOM 0 H SER A 9 5.701 23.286 2.333 1.00 1.09 H new ATOM 0 HA SER A 9 3.296 21.510 2.072 1.00 1.22 H new ATOM 0 HB2 SER A 9 2.047 23.728 2.096 1.00 1.50 H new ATOM 0 HB3 SER A 9 3.005 23.546 3.552 1.00 1.50 H new ATOM 0 HG SER A 9 3.809 24.879 1.118 1.00 1.33 H new ATOM 146 N GLN A 10 3.678 21.540 -0.381 1.00 0.83 N ATOM 147 CA GLN A 10 3.677 21.600 -1.866 1.00 0.84 C ATOM 148 C GLN A 10 2.797 20.468 -2.418 1.00 0.70 C ATOM 149 O GLN A 10 2.636 19.458 -1.761 1.00 0.58 O ATOM 150 CB GLN A 10 5.135 21.393 -2.315 1.00 0.81 C ATOM 151 CG GLN A 10 5.613 20.012 -1.868 1.00 0.61 C ATOM 152 CD GLN A 10 5.718 19.098 -3.092 1.00 0.49 C ATOM 153 OE1 GLN A 10 4.764 18.237 -3.328 1.00 0.67 O flip ATOM 154 NE2 GLN A 10 6.669 19.158 -3.845 1.00 0.26 N flip ATOM 0 H GLN A 10 3.571 20.605 0.013 1.00 0.83 H new ATOM 0 HA GLN A 10 3.286 22.550 -2.229 1.00 0.84 H new ATOM 0 HB2 GLN A 10 5.209 21.482 -3.399 1.00 0.81 H new ATOM 0 HB3 GLN A 10 5.772 22.167 -1.887 1.00 0.81 H new ATOM 0 HG2 GLN A 10 6.581 20.091 -1.374 1.00 0.61 H new ATOM 0 HG3 GLN A 10 4.918 19.590 -1.142 1.00 0.61 H new ATOM 0 HE21 GLN A 10 7.418 19.827 -3.668 1.00 0.26 H new ATOM 0 HE22 GLN A 10 6.719 18.539 -4.654 1.00 0.26 H new ATOM 163 N PRO A 11 2.227 20.647 -3.604 1.00 0.75 N ATOM 164 CA PRO A 11 1.369 19.616 -4.211 1.00 0.61 C ATOM 165 C PRO A 11 1.858 18.211 -3.869 1.00 0.55 C ATOM 166 O PRO A 11 2.722 17.660 -4.521 1.00 0.42 O ATOM 167 CB PRO A 11 1.460 19.910 -5.715 1.00 0.52 C ATOM 168 CG PRO A 11 1.916 21.390 -5.845 1.00 0.84 C ATOM 169 CD PRO A 11 2.409 21.840 -4.456 1.00 0.95 C ATOM 0 HA PRO A 11 0.343 19.647 -3.845 1.00 0.61 H new ATOM 0 HB2 PRO A 11 2.171 19.240 -6.199 1.00 0.52 H new ATOM 0 HB3 PRO A 11 0.496 19.756 -6.200 1.00 0.52 H new ATOM 0 HG2 PRO A 11 2.711 21.484 -6.584 1.00 0.84 H new ATOM 0 HG3 PRO A 11 1.092 22.018 -6.182 1.00 0.84 H new ATOM 0 HD2 PRO A 11 3.453 22.153 -4.486 1.00 0.95 H new ATOM 0 HD3 PRO A 11 1.833 22.687 -4.084 1.00 0.95 H new ATOM 177 N GLN A 12 1.269 17.675 -2.835 1.00 0.70 N ATOM 178 CA GLN A 12 1.636 16.315 -2.369 1.00 0.68 C ATOM 179 C GLN A 12 1.746 15.274 -3.471 1.00 0.49 C ATOM 180 O GLN A 12 0.905 15.145 -4.338 1.00 0.47 O ATOM 181 CB GLN A 12 0.602 15.850 -1.323 1.00 0.80 C ATOM 182 CG GLN A 12 -0.704 15.384 -1.986 1.00 0.88 C ATOM 183 CD GLN A 12 -1.299 16.513 -2.831 1.00 2.14 C ATOM 184 OE1 GLN A 12 -0.759 16.898 -3.849 1.00 3.63 O ATOM 185 NE2 GLN A 12 -2.418 17.065 -2.445 1.00 2.60 N ATOM 0 H GLN A 12 0.539 18.132 -2.288 1.00 0.70 H new ATOM 0 HA GLN A 12 2.636 16.397 -1.942 1.00 0.68 H new ATOM 0 HB2 GLN A 12 1.022 15.035 -0.733 1.00 0.80 H new ATOM 0 HB3 GLN A 12 0.389 16.667 -0.633 1.00 0.80 H new ATOM 0 HG2 GLN A 12 -0.512 14.513 -2.613 1.00 0.88 H new ATOM 0 HG3 GLN A 12 -1.418 15.076 -1.223 1.00 0.88 H new ATOM 0 HE21 GLN A 12 -2.876 16.746 -1.591 1.00 2.60 H new ATOM 0 HE22 GLN A 12 -2.834 17.815 -2.997 1.00 2.60 H new ATOM 194 N THR A 13 2.832 14.576 -3.393 1.00 0.48 N ATOM 195 CA THR A 13 3.136 13.503 -4.360 1.00 0.26 C ATOM 196 C THR A 13 3.155 12.206 -3.565 1.00 0.28 C ATOM 197 O THR A 13 3.542 12.217 -2.415 1.00 0.67 O ATOM 198 CB THR A 13 4.528 13.757 -4.947 1.00 0.36 C ATOM 199 OG1 THR A 13 5.067 14.820 -4.181 1.00 0.71 O ATOM 200 CG2 THR A 13 4.430 14.317 -6.370 1.00 0.37 C ATOM 0 H THR A 13 3.544 14.710 -2.675 1.00 0.48 H new ATOM 0 HA THR A 13 2.407 13.462 -5.170 1.00 0.26 H new ATOM 0 HB THR A 13 5.105 12.832 -4.942 1.00 0.36 H new ATOM 0 HG1 THR A 13 5.966 15.034 -4.506 1.00 0.71 H new ATOM 0 HG21 THR A 13 5.432 14.488 -6.763 1.00 0.37 H new ATOM 0 HG22 THR A 13 3.907 13.603 -7.007 1.00 0.37 H new ATOM 0 HG23 THR A 13 3.881 15.258 -6.354 1.00 0.37 H new ATOM 208 N THR A 14 2.731 11.122 -4.150 1.00 0.19 N ATOM 209 CA THR A 14 2.741 9.850 -3.375 1.00 0.16 C ATOM 210 C THR A 14 3.463 8.736 -4.101 1.00 0.16 C ATOM 211 O THR A 14 3.366 8.586 -5.303 1.00 0.17 O ATOM 212 CB THR A 14 1.297 9.439 -3.107 1.00 0.18 C ATOM 213 OG1 THR A 14 0.606 9.644 -4.328 1.00 0.11 O ATOM 214 CG2 THR A 14 0.662 10.420 -2.121 1.00 0.27 C ATOM 0 H THR A 14 2.386 11.059 -5.108 1.00 0.19 H new ATOM 0 HA THR A 14 3.280 10.022 -2.443 1.00 0.16 H new ATOM 0 HB THR A 14 1.254 8.418 -2.728 1.00 0.18 H new ATOM 0 HG1 THR A 14 -0.335 9.393 -4.217 1.00 0.11 H new ATOM 0 HG21 THR A 14 -0.370 10.126 -1.929 1.00 0.27 H new ATOM 0 HG22 THR A 14 1.222 10.410 -1.186 1.00 0.27 H new ATOM 0 HG23 THR A 14 0.681 11.424 -2.544 1.00 0.27 H new ATOM 222 N LYS A 15 4.185 7.983 -3.326 1.00 0.16 N ATOM 223 CA LYS A 15 4.952 6.853 -3.880 1.00 0.15 C ATOM 224 C LYS A 15 4.672 5.592 -3.081 1.00 0.28 C ATOM 225 O LYS A 15 4.624 5.627 -1.862 1.00 0.27 O ATOM 226 CB LYS A 15 6.445 7.173 -3.727 1.00 0.24 C ATOM 227 CG LYS A 15 7.027 7.553 -5.088 1.00 0.38 C ATOM 228 CD LYS A 15 8.419 8.168 -4.888 1.00 0.78 C ATOM 229 CE LYS A 15 9.372 7.110 -4.322 1.00 1.01 C ATOM 230 NZ LYS A 15 10.787 7.544 -4.493 1.00 1.52 N ATOM 0 H LYS A 15 4.274 8.109 -2.318 1.00 0.16 H new ATOM 0 HA LYS A 15 4.673 6.702 -4.923 1.00 0.15 H new ATOM 0 HB2 LYS A 15 6.582 7.991 -3.020 1.00 0.24 H new ATOM 0 HB3 LYS A 15 6.973 6.310 -3.322 1.00 0.24 H new ATOM 0 HG2 LYS A 15 7.094 6.672 -5.727 1.00 0.38 H new ATOM 0 HG3 LYS A 15 6.371 8.263 -5.592 1.00 0.38 H new ATOM 0 HD2 LYS A 15 8.801 8.545 -5.837 1.00 0.78 H new ATOM 0 HD3 LYS A 15 8.358 9.018 -4.208 1.00 0.78 H new ATOM 0 HE2 LYS A 15 9.160 6.947 -3.265 1.00 1.01 H new ATOM 0 HE3 LYS A 15 9.213 6.158 -4.829 1.00 1.01 H new ATOM 0 HZ1 LYS A 15 11.422 6.818 -4.105 1.00 1.52 H new ATOM 0 HZ2 LYS A 15 10.990 7.677 -5.504 1.00 1.52 H new ATOM 0 HZ3 LYS A 15 10.938 8.441 -3.989 1.00 1.52 H new ATOM 244 N THR A 16 4.454 4.507 -3.765 1.00 0.47 N ATOM 245 CA THR A 16 4.187 3.266 -3.029 1.00 0.66 C ATOM 246 C THR A 16 5.500 2.880 -2.360 1.00 0.78 C ATOM 247 O THR A 16 6.553 3.205 -2.869 1.00 1.19 O ATOM 248 CB THR A 16 3.786 2.192 -4.040 1.00 0.94 C ATOM 249 OG1 THR A 16 3.762 2.850 -5.294 1.00 2.34 O ATOM 250 CG2 THR A 16 2.338 1.734 -3.818 1.00 1.42 C ATOM 0 H THR A 16 4.451 4.434 -4.782 1.00 0.47 H new ATOM 0 HA THR A 16 3.392 3.378 -2.292 1.00 0.66 H new ATOM 0 HB THR A 16 4.467 1.344 -3.963 1.00 0.94 H new ATOM 0 HG1 THR A 16 3.511 2.211 -5.994 1.00 2.34 H new ATOM 0 HG21 THR A 16 2.081 0.970 -4.552 1.00 1.42 H new ATOM 0 HG22 THR A 16 2.237 1.321 -2.814 1.00 1.42 H new ATOM 0 HG23 THR A 16 1.666 2.585 -3.930 1.00 1.42 H new ATOM 258 N CYS A 17 5.456 2.212 -1.249 1.00 0.73 N ATOM 259 CA CYS A 17 6.757 1.861 -0.625 1.00 0.80 C ATOM 260 C CYS A 17 7.651 1.117 -1.608 1.00 1.20 C ATOM 261 O CYS A 17 7.186 0.568 -2.588 1.00 1.58 O ATOM 262 CB CYS A 17 6.538 0.978 0.611 1.00 1.02 C ATOM 263 SG CYS A 17 7.485 1.365 2.113 1.00 2.19 S ATOM 0 H CYS A 17 4.615 1.903 -0.761 1.00 0.73 H new ATOM 0 HA CYS A 17 7.243 2.792 -0.332 1.00 0.80 H new ATOM 0 HB2 CYS A 17 5.479 1.016 0.865 1.00 1.02 H new ATOM 0 HB3 CYS A 17 6.762 -0.051 0.330 1.00 1.02 H new ATOM 268 N SER A 18 8.922 1.112 -1.320 1.00 1.33 N ATOM 269 CA SER A 18 9.872 0.413 -2.220 1.00 1.72 C ATOM 270 C SER A 18 10.001 -1.063 -1.822 1.00 1.63 C ATOM 271 O SER A 18 9.661 -1.435 -0.716 1.00 1.36 O ATOM 272 CB SER A 18 11.240 1.094 -2.074 1.00 2.00 C ATOM 273 OG SER A 18 11.366 1.872 -3.254 1.00 1.71 O ATOM 0 H SER A 18 9.340 1.560 -0.504 1.00 1.33 H new ATOM 0 HA SER A 18 9.514 0.464 -3.248 1.00 1.72 H new ATOM 0 HB2 SER A 18 11.282 1.716 -1.180 1.00 2.00 H new ATOM 0 HB3 SER A 18 12.043 0.362 -1.991 1.00 2.00 H new ATOM 0 HG SER A 18 12.222 2.348 -3.242 1.00 1.71 H new ATOM 279 N PRO A 19 10.485 -1.883 -2.733 1.00 1.96 N ATOM 280 CA PRO A 19 10.653 -3.319 -2.458 1.00 2.04 C ATOM 281 C PRO A 19 11.522 -3.550 -1.221 1.00 1.89 C ATOM 282 O PRO A 19 12.712 -3.304 -1.247 1.00 2.09 O ATOM 283 CB PRO A 19 11.369 -3.876 -3.703 1.00 2.37 C ATOM 284 CG PRO A 19 11.558 -2.706 -4.702 1.00 2.66 C ATOM 285 CD PRO A 19 10.906 -1.461 -4.089 1.00 2.35 C ATOM 0 HA PRO A 19 9.695 -3.802 -2.264 1.00 2.04 H new ATOM 0 HB2 PRO A 19 12.333 -4.305 -3.430 1.00 2.37 H new ATOM 0 HB3 PRO A 19 10.782 -4.675 -4.156 1.00 2.37 H new ATOM 0 HG2 PRO A 19 12.617 -2.530 -4.889 1.00 2.66 H new ATOM 0 HG3 PRO A 19 11.100 -2.945 -5.662 1.00 2.66 H new ATOM 0 HD2 PRO A 19 11.608 -0.628 -4.044 1.00 2.35 H new ATOM 0 HD3 PRO A 19 10.054 -1.128 -4.682 1.00 2.35 H new ATOM 293 N GLY A 20 10.905 -4.020 -0.167 1.00 1.69 N ATOM 294 CA GLY A 20 11.668 -4.278 1.091 1.00 1.48 C ATOM 295 C GLY A 20 11.013 -3.557 2.273 1.00 1.12 C ATOM 296 O GLY A 20 10.531 -4.181 3.197 1.00 0.95 O ATOM 0 H GLY A 20 9.909 -4.236 -0.123 1.00 1.69 H new ATOM 0 HA2 GLY A 20 11.706 -5.350 1.287 1.00 1.48 H new ATOM 0 HA3 GLY A 20 12.697 -3.938 0.975 1.00 1.48 H new ATOM 300 N GLU A 21 11.011 -2.254 2.214 1.00 1.40 N ATOM 301 CA GLU A 21 10.403 -1.465 3.310 1.00 1.38 C ATOM 302 C GLU A 21 8.923 -1.814 3.476 1.00 1.32 C ATOM 303 O GLU A 21 8.265 -2.205 2.531 1.00 1.65 O ATOM 304 CB GLU A 21 10.537 0.011 2.922 1.00 1.68 C ATOM 305 CG GLU A 21 10.106 0.894 4.092 1.00 1.65 C ATOM 306 CD GLU A 21 11.070 0.715 5.265 1.00 2.73 C ATOM 307 OE1 GLU A 21 12.207 0.370 4.989 1.00 3.27 O ATOM 308 OE2 GLU A 21 10.613 0.937 6.375 1.00 3.36 O ATOM 0 H GLU A 21 11.406 -1.705 1.451 1.00 1.40 H new ATOM 0 HA GLU A 21 10.904 -1.681 4.254 1.00 1.38 H new ATOM 0 HB2 GLU A 21 11.568 0.232 2.648 1.00 1.68 H new ATOM 0 HB3 GLU A 21 9.922 0.224 2.048 1.00 1.68 H new ATOM 0 HG2 GLU A 21 10.087 1.939 3.782 1.00 1.65 H new ATOM 0 HG3 GLU A 21 9.093 0.635 4.400 1.00 1.65 H new ATOM 315 N SER A 22 8.432 -1.670 4.681 1.00 1.08 N ATOM 316 CA SER A 22 7.000 -1.985 4.946 1.00 1.00 C ATOM 317 C SER A 22 6.366 -0.895 5.814 1.00 0.71 C ATOM 318 O SER A 22 5.479 -1.153 6.604 1.00 0.77 O ATOM 319 CB SER A 22 6.948 -3.330 5.693 1.00 1.13 C ATOM 320 OG SER A 22 6.189 -4.173 4.840 1.00 1.14 O ATOM 0 H SER A 22 8.962 -1.348 5.491 1.00 1.08 H new ATOM 0 HA SER A 22 6.449 -2.038 4.007 1.00 1.00 H new ATOM 0 HB2 SER A 22 7.948 -3.731 5.862 1.00 1.13 H new ATOM 0 HB3 SER A 22 6.477 -3.225 6.670 1.00 1.13 H new ATOM 0 HG SER A 22 6.108 -5.062 5.246 1.00 1.14 H new ATOM 326 N SER A 23 6.822 0.316 5.635 1.00 0.41 N ATOM 327 CA SER A 23 6.259 1.426 6.441 1.00 0.20 C ATOM 328 C SER A 23 6.344 2.759 5.712 1.00 0.29 C ATOM 329 O SER A 23 6.474 2.825 4.505 1.00 0.99 O ATOM 330 CB SER A 23 7.097 1.560 7.718 1.00 0.48 C ATOM 331 OG SER A 23 6.253 2.261 8.618 1.00 1.15 O ATOM 0 H SER A 23 7.552 0.578 4.972 1.00 0.41 H new ATOM 0 HA SER A 23 5.213 1.197 6.643 1.00 0.20 H new ATOM 0 HB2 SER A 23 7.378 0.584 8.114 1.00 0.48 H new ATOM 0 HB3 SER A 23 8.022 2.106 7.532 1.00 0.48 H new ATOM 0 HG SER A 23 5.347 2.309 8.247 1.00 1.15 H new ATOM 337 N CYS A 24 6.264 3.792 6.494 1.00 0.48 N ATOM 338 CA CYS A 24 6.333 5.171 5.955 1.00 0.33 C ATOM 339 C CYS A 24 7.027 6.034 6.989 1.00 0.32 C ATOM 340 O CYS A 24 6.713 5.945 8.155 1.00 0.62 O ATOM 341 CB CYS A 24 4.913 5.707 5.746 1.00 0.35 C ATOM 342 SG CYS A 24 3.864 4.886 4.525 1.00 0.91 S ATOM 0 H CYS A 24 6.151 3.737 7.506 1.00 0.48 H new ATOM 0 HA CYS A 24 6.870 5.182 5.007 1.00 0.33 H new ATOM 0 HB2 CYS A 24 4.398 5.670 6.706 1.00 0.35 H new ATOM 0 HB3 CYS A 24 4.991 6.758 5.466 1.00 0.35 H new ATOM 347 N TYR A 25 7.945 6.850 6.552 1.00 0.45 N ATOM 348 CA TYR A 25 8.662 7.715 7.524 1.00 0.39 C ATOM 349 C TYR A 25 8.454 9.197 7.281 1.00 0.34 C ATOM 350 O TYR A 25 8.481 9.667 6.158 1.00 0.35 O ATOM 351 CB TYR A 25 10.153 7.394 7.402 1.00 0.48 C ATOM 352 CG TYR A 25 10.752 8.091 6.178 1.00 0.44 C ATOM 353 CD1 TYR A 25 11.094 9.427 6.215 1.00 2.37 C ATOM 354 CD2 TYR A 25 10.954 7.385 5.013 1.00 2.45 C ATOM 355 CE1 TYR A 25 11.631 10.044 5.103 1.00 2.26 C ATOM 356 CE2 TYR A 25 11.490 7.998 3.901 1.00 2.57 C ATOM 357 CZ TYR A 25 11.832 9.333 3.937 1.00 0.54 C ATOM 358 OH TYR A 25 12.368 9.948 2.825 1.00 0.65 O ATOM 0 H TYR A 25 8.226 6.954 5.577 1.00 0.45 H new ATOM 0 HA TYR A 25 8.267 7.509 8.519 1.00 0.39 H new ATOM 0 HB2 TYR A 25 10.675 7.716 8.303 1.00 0.48 H new ATOM 0 HB3 TYR A 25 10.294 6.316 7.319 1.00 0.48 H new ATOM 0 HD1 TYR A 25 10.940 9.995 7.121 1.00 2.37 H new ATOM 0 HD2 TYR A 25 10.689 6.339 4.970 1.00 2.45 H new ATOM 0 HE1 TYR A 25 11.896 11.090 5.146 1.00 2.26 H new ATOM 0 HE2 TYR A 25 11.643 7.429 2.996 1.00 2.57 H new ATOM 0 HH TYR A 25 11.671 10.466 2.370 1.00 0.65 H new ATOM 368 N HIS A 26 8.228 9.893 8.364 1.00 0.35 N ATOM 369 CA HIS A 26 8.014 11.353 8.283 1.00 0.42 C ATOM 370 C HIS A 26 9.157 12.043 8.993 1.00 0.52 C ATOM 371 O HIS A 26 9.209 12.085 10.205 1.00 0.63 O ATOM 372 CB HIS A 26 6.728 11.739 9.013 1.00 0.41 C ATOM 373 CG HIS A 26 6.671 13.267 9.082 1.00 0.36 C ATOM 374 ND1 HIS A 26 6.133 13.953 10.004 1.00 0.26 N ATOM 375 CD2 HIS A 26 7.206 14.196 8.214 1.00 0.40 C ATOM 376 CE1 HIS A 26 6.294 15.208 9.780 1.00 0.24 C ATOM 377 NE2 HIS A 26 6.962 15.434 8.664 1.00 0.32 N ATOM 0 H HIS A 26 8.184 9.502 9.305 1.00 0.35 H new ATOM 0 HA HIS A 26 7.952 11.645 7.235 1.00 0.42 H new ATOM 0 HB2 HIS A 26 5.858 11.347 8.487 1.00 0.41 H new ATOM 0 HB3 HIS A 26 6.714 11.310 10.015 1.00 0.41 H new ATOM 0 HD1 HIS A 26 5.642 13.563 10.809 1.00 0.26 H new ATOM 0 HD2 HIS A 26 7.742 13.960 7.306 1.00 0.40 H new ATOM 0 HE1 HIS A 26 5.925 15.988 10.430 1.00 0.24 H new ATOM 385 N LYS A 27 10.050 12.567 8.233 1.00 0.53 N ATOM 386 CA LYS A 27 11.195 13.255 8.845 1.00 0.61 C ATOM 387 C LYS A 27 10.854 14.713 9.111 1.00 0.56 C ATOM 388 O LYS A 27 10.255 15.365 8.284 1.00 1.19 O ATOM 389 CB LYS A 27 12.345 13.163 7.845 1.00 0.85 C ATOM 390 CG LYS A 27 13.642 12.785 8.565 1.00 0.86 C ATOM 391 CD LYS A 27 14.709 12.476 7.505 1.00 1.06 C ATOM 392 CE LYS A 27 16.116 12.738 8.057 1.00 1.14 C ATOM 393 NZ LYS A 27 17.010 11.594 7.727 1.00 1.34 N ATOM 0 H LYS A 27 10.039 12.550 7.213 1.00 0.53 H new ATOM 0 HA LYS A 27 11.461 12.798 9.798 1.00 0.61 H new ATOM 0 HB2 LYS A 27 12.114 12.420 7.082 1.00 0.85 H new ATOM 0 HB3 LYS A 27 12.469 14.117 7.334 1.00 0.85 H new ATOM 0 HG2 LYS A 27 13.971 13.601 9.208 1.00 0.86 H new ATOM 0 HG3 LYS A 27 13.482 11.918 9.206 1.00 0.86 H new ATOM 0 HD2 LYS A 27 14.625 11.436 7.190 1.00 1.06 H new ATOM 0 HD3 LYS A 27 14.539 13.091 6.621 1.00 1.06 H new ATOM 0 HE2 LYS A 27 16.517 13.659 7.633 1.00 1.14 H new ATOM 0 HE3 LYS A 27 16.072 12.877 9.137 1.00 1.14 H new ATOM 0 HZ1 LYS A 27 17.887 11.667 8.281 1.00 1.34 H new ATOM 0 HZ2 LYS A 27 16.529 10.701 7.956 1.00 1.34 H new ATOM 0 HZ3 LYS A 27 17.239 11.614 6.713 1.00 1.34 H new ATOM 407 N GLN A 28 11.215 15.190 10.272 1.00 0.49 N ATOM 408 CA GLN A 28 10.915 16.599 10.598 1.00 0.29 C ATOM 409 C GLN A 28 11.941 17.152 11.569 1.00 0.27 C ATOM 410 O GLN A 28 12.148 16.606 12.636 1.00 0.22 O ATOM 411 CB GLN A 28 9.528 16.665 11.241 1.00 0.27 C ATOM 412 CG GLN A 28 9.269 18.101 11.687 1.00 0.21 C ATOM 413 CD GLN A 28 7.760 18.355 11.741 1.00 0.37 C ATOM 414 OE1 GLN A 28 7.012 17.600 12.329 1.00 0.86 O ATOM 415 NE2 GLN A 28 7.271 19.407 11.141 1.00 1.02 N ATOM 0 H GLN A 28 11.700 14.664 10.999 1.00 0.49 H new ATOM 0 HA GLN A 28 10.944 17.193 9.685 1.00 0.29 H new ATOM 0 HB2 GLN A 28 8.766 16.346 10.531 1.00 0.27 H new ATOM 0 HB3 GLN A 28 9.473 15.988 12.093 1.00 0.27 H new ATOM 0 HG2 GLN A 28 9.713 18.274 12.667 1.00 0.21 H new ATOM 0 HG3 GLN A 28 9.741 18.799 10.995 1.00 0.21 H new ATOM 0 HE21 GLN A 28 7.892 20.046 10.645 1.00 1.02 H new ATOM 0 HE22 GLN A 28 6.268 19.590 11.168 1.00 1.02 H new ATOM 424 N TRP A 29 12.570 18.230 11.189 1.00 0.34 N ATOM 425 CA TRP A 29 13.584 18.815 12.096 1.00 0.32 C ATOM 426 C TRP A 29 14.003 20.213 11.656 1.00 0.31 C ATOM 427 O TRP A 29 14.017 20.525 10.486 1.00 0.12 O ATOM 428 CB TRP A 29 14.799 17.884 12.097 1.00 0.33 C ATOM 429 CG TRP A 29 15.700 18.154 10.882 1.00 0.33 C ATOM 430 CD1 TRP A 29 16.666 19.069 10.864 1.00 0.33 C ATOM 431 CD2 TRP A 29 15.695 17.490 9.725 1.00 0.32 C ATOM 432 NE1 TRP A 29 17.237 18.930 9.678 1.00 0.31 N ATOM 433 CE2 TRP A 29 16.700 17.974 8.904 1.00 0.30 C ATOM 434 CE3 TRP A 29 14.878 16.486 9.266 1.00 0.35 C ATOM 435 CZ2 TRP A 29 16.887 17.466 7.647 1.00 0.31 C ATOM 436 CZ3 TRP A 29 15.066 15.977 7.996 1.00 0.39 C ATOM 437 CH2 TRP A 29 16.070 16.468 7.188 1.00 0.37 C ATOM 0 H TRP A 29 12.427 18.720 10.306 1.00 0.34 H new ATOM 0 HA TRP A 29 13.158 18.911 13.095 1.00 0.32 H new ATOM 0 HB2 TRP A 29 15.369 18.025 13.015 1.00 0.33 H new ATOM 0 HB3 TRP A 29 14.466 16.846 12.084 1.00 0.33 H new ATOM 0 HD1 TRP A 29 16.926 19.769 11.644 1.00 0.33 H new ATOM 0 HE1 TRP A 29 18.024 19.505 9.376 1.00 0.31 H new ATOM 0 HE3 TRP A 29 14.092 16.096 9.896 1.00 0.35 H new ATOM 0 HZ2 TRP A 29 17.677 17.851 7.019 1.00 0.31 H new ATOM 0 HZ3 TRP A 29 14.422 15.189 7.633 1.00 0.39 H new ATOM 0 HH2 TRP A 29 16.211 16.066 6.196 1.00 0.37 H new ATOM 448 N SER A 30 14.338 21.032 12.616 1.00 0.62 N ATOM 449 CA SER A 30 14.759 22.419 12.285 1.00 0.70 C ATOM 450 C SER A 30 16.249 22.484 11.975 1.00 0.71 C ATOM 451 O SER A 30 17.062 21.919 12.679 1.00 0.71 O ATOM 452 CB SER A 30 14.471 23.311 13.499 1.00 0.90 C ATOM 453 OG SER A 30 14.178 24.580 12.936 1.00 0.34 O ATOM 0 H SER A 30 14.338 20.800 13.609 1.00 0.62 H new ATOM 0 HA SER A 30 14.209 22.754 11.406 1.00 0.70 H new ATOM 0 HB2 SER A 30 13.633 22.931 14.083 1.00 0.90 H new ATOM 0 HB3 SER A 30 15.329 23.361 14.169 1.00 0.90 H new ATOM 0 HG SER A 30 13.978 25.218 13.653 1.00 0.34 H new ATOM 459 N ASP A 31 16.574 23.173 10.916 1.00 0.76 N ATOM 460 CA ASP A 31 18.002 23.295 10.536 1.00 0.82 C ATOM 461 C ASP A 31 18.286 24.676 9.942 1.00 1.01 C ATOM 462 O ASP A 31 17.510 25.597 10.110 1.00 1.26 O ATOM 463 CB ASP A 31 18.321 22.213 9.498 1.00 0.97 C ATOM 464 CG ASP A 31 19.538 21.415 9.972 1.00 1.56 C ATOM 465 OD1 ASP A 31 20.620 21.968 9.870 1.00 1.38 O ATOM 466 OD2 ASP A 31 19.317 20.297 10.411 1.00 3.49 O ATOM 0 H ASP A 31 15.915 23.653 10.303 1.00 0.76 H new ATOM 0 HA ASP A 31 18.625 23.170 11.421 1.00 0.82 H new ATOM 0 HB2 ASP A 31 17.464 21.552 9.367 1.00 0.97 H new ATOM 0 HB3 ASP A 31 18.523 22.668 8.529 1.00 0.97 H new ATOM 471 N PHE A 32 19.390 24.792 9.258 1.00 1.20 N ATOM 472 CA PHE A 32 19.742 26.100 8.650 1.00 1.36 C ATOM 473 C PHE A 32 18.581 26.696 7.852 1.00 1.17 C ATOM 474 O PHE A 32 18.317 27.879 7.937 1.00 0.97 O ATOM 475 CB PHE A 32 20.932 25.876 7.712 1.00 1.57 C ATOM 476 CG PHE A 32 20.963 24.411 7.272 1.00 2.80 C ATOM 477 CD1 PHE A 32 20.183 23.981 6.218 1.00 4.32 C ATOM 478 CD2 PHE A 32 21.776 23.500 7.923 1.00 3.42 C ATOM 479 CE1 PHE A 32 20.214 22.662 5.815 1.00 5.76 C ATOM 480 CE2 PHE A 32 21.806 22.180 7.521 1.00 4.98 C ATOM 481 CZ PHE A 32 21.026 21.761 6.467 1.00 5.96 C ATOM 0 H PHE A 32 20.060 24.040 9.096 1.00 1.20 H new ATOM 0 HA PHE A 32 19.983 26.802 9.448 1.00 1.36 H new ATOM 0 HB2 PHE A 32 20.851 26.527 6.842 1.00 1.57 H new ATOM 0 HB3 PHE A 32 21.862 26.135 8.218 1.00 1.57 H new ATOM 0 HD1 PHE A 32 19.543 24.683 5.704 1.00 4.32 H new ATOM 0 HD2 PHE A 32 22.390 23.824 8.750 1.00 3.42 H new ATOM 0 HE1 PHE A 32 19.601 22.336 4.988 1.00 5.76 H new ATOM 0 HE2 PHE A 32 22.443 21.475 8.034 1.00 4.98 H new ATOM 0 HZ PHE A 32 21.051 20.728 6.152 1.00 5.96 H new ATOM 491 N ARG A 33 17.906 25.875 7.095 1.00 1.34 N ATOM 492 CA ARG A 33 16.764 26.398 6.291 1.00 1.15 C ATOM 493 C ARG A 33 15.501 26.538 7.141 1.00 1.25 C ATOM 494 O ARG A 33 14.504 27.064 6.684 1.00 1.33 O ATOM 495 CB ARG A 33 16.491 25.416 5.145 1.00 1.05 C ATOM 496 CG ARG A 33 17.425 25.751 3.970 1.00 1.29 C ATOM 497 CD ARG A 33 17.702 24.495 3.127 1.00 1.71 C ATOM 498 NE ARG A 33 16.532 24.238 2.239 1.00 2.11 N ATOM 499 CZ ARG A 33 16.007 23.042 2.194 1.00 2.39 C ATOM 500 NH1 ARG A 33 16.800 22.003 2.158 1.00 3.82 N ATOM 501 NH2 ARG A 33 14.706 22.925 2.190 1.00 2.83 N ATOM 0 H ARG A 33 18.092 24.877 6.998 1.00 1.34 H new ATOM 0 HA ARG A 33 17.026 27.385 5.909 1.00 1.15 H new ATOM 0 HB2 ARG A 33 16.657 24.392 5.479 1.00 1.05 H new ATOM 0 HB3 ARG A 33 15.450 25.484 4.830 1.00 1.05 H new ATOM 0 HG2 ARG A 33 16.972 26.522 3.347 1.00 1.29 H new ATOM 0 HG3 ARG A 33 18.363 26.157 4.348 1.00 1.29 H new ATOM 0 HD2 ARG A 33 18.604 24.633 2.531 1.00 1.71 H new ATOM 0 HD3 ARG A 33 17.877 23.637 3.776 1.00 1.71 H new ATOM 0 HE ARG A 33 16.144 24.991 1.670 1.00 2.11 H new ATOM 0 HH11 ARG A 33 17.812 22.133 2.165 1.00 3.82 H new ATOM 0 HH12 ARG A 33 16.407 21.062 2.123 1.00 3.82 H new ATOM 0 HH21 ARG A 33 14.119 23.758 2.222 1.00 2.83 H new ATOM 0 HH22 ARG A 33 14.277 22.000 2.155 1.00 2.83 H new ATOM 515 N GLY A 34 15.558 26.058 8.357 1.00 1.33 N ATOM 516 CA GLY A 34 14.361 26.159 9.245 1.00 1.45 C ATOM 517 C GLY A 34 13.635 24.815 9.315 1.00 1.31 C ATOM 518 O GLY A 34 14.220 23.779 9.063 1.00 2.31 O ATOM 0 H GLY A 34 16.373 25.605 8.770 1.00 1.33 H new ATOM 0 HA2 GLY A 34 14.667 26.467 10.245 1.00 1.45 H new ATOM 0 HA3 GLY A 34 13.684 26.926 8.868 1.00 1.45 H new ATOM 522 N THR A 35 12.372 24.855 9.655 1.00 1.05 N ATOM 523 CA THR A 35 11.607 23.583 9.743 1.00 0.71 C ATOM 524 C THR A 35 11.740 22.783 8.451 1.00 0.52 C ATOM 525 O THR A 35 11.168 23.128 7.436 1.00 0.69 O ATOM 526 CB THR A 35 10.131 23.911 9.980 1.00 0.73 C ATOM 527 OG1 THR A 35 10.130 24.976 10.913 1.00 0.84 O ATOM 528 CG2 THR A 35 9.431 22.757 10.714 1.00 0.65 C ATOM 0 H THR A 35 11.847 25.702 9.872 1.00 1.05 H new ATOM 0 HA THR A 35 12.004 22.987 10.565 1.00 0.71 H new ATOM 0 HB THR A 35 9.639 24.117 9.029 1.00 0.73 H new ATOM 0 HG1 THR A 35 9.206 25.238 11.109 1.00 0.84 H new ATOM 0 HG21 THR A 35 8.383 23.010 10.873 1.00 0.65 H new ATOM 0 HG22 THR A 35 9.499 21.850 10.114 1.00 0.65 H new ATOM 0 HG23 THR A 35 9.914 22.592 11.677 1.00 0.65 H new ATOM 536 N ILE A 36 12.493 21.724 8.528 1.00 0.32 N ATOM 537 CA ILE A 36 12.703 20.859 7.339 1.00 0.17 C ATOM 538 C ILE A 36 11.915 19.555 7.488 1.00 0.17 C ATOM 539 O ILE A 36 12.119 18.828 8.440 1.00 0.38 O ATOM 540 CB ILE A 36 14.211 20.575 7.276 1.00 0.16 C ATOM 541 CG1 ILE A 36 14.867 21.535 6.296 1.00 0.14 C ATOM 542 CG2 ILE A 36 14.492 19.145 6.792 1.00 0.21 C ATOM 543 CD1 ILE A 36 16.379 21.548 6.532 1.00 0.21 C ATOM 0 H ILE A 36 12.976 21.419 9.373 1.00 0.32 H new ATOM 0 HA ILE A 36 12.356 21.343 6.426 1.00 0.17 H new ATOM 0 HB ILE A 36 14.613 20.701 8.281 1.00 0.16 H new ATOM 0 HG12 ILE A 36 14.650 21.231 5.272 1.00 0.14 H new ATOM 0 HG13 ILE A 36 14.459 22.538 6.424 1.00 0.14 H new ATOM 0 HG21 ILE A 36 15.568 18.977 6.759 1.00 0.21 H new ATOM 0 HG22 ILE A 36 14.034 18.432 7.478 1.00 0.21 H new ATOM 0 HG23 ILE A 36 14.073 19.009 5.795 1.00 0.21 H new ATOM 0 HD11 ILE A 36 16.851 22.236 5.830 1.00 0.21 H new ATOM 0 HD12 ILE A 36 16.585 21.872 7.552 1.00 0.21 H new ATOM 0 HD13 ILE A 36 16.779 20.545 6.382 1.00 0.21 H new ATOM 555 N ILE A 37 11.031 19.283 6.547 1.00 0.19 N ATOM 556 CA ILE A 37 10.231 18.025 6.635 1.00 0.22 C ATOM 557 C ILE A 37 10.477 17.104 5.455 1.00 0.34 C ATOM 558 O ILE A 37 10.007 17.346 4.361 1.00 0.46 O ATOM 559 CB ILE A 37 8.732 18.339 6.667 1.00 0.17 C ATOM 560 CG1 ILE A 37 8.338 18.818 8.070 1.00 0.10 C ATOM 561 CG2 ILE A 37 7.956 17.034 6.371 1.00 0.21 C ATOM 562 CD1 ILE A 37 7.087 19.709 8.011 1.00 0.11 C ATOM 0 H ILE A 37 10.836 19.872 5.737 1.00 0.19 H new ATOM 0 HA ILE A 37 10.547 17.530 7.553 1.00 0.22 H new ATOM 0 HB ILE A 37 8.502 19.110 5.932 1.00 0.17 H new ATOM 0 HG12 ILE A 37 8.148 17.958 8.713 1.00 0.10 H new ATOM 0 HG13 ILE A 37 9.164 19.372 8.515 1.00 0.10 H new ATOM 0 HG21 ILE A 37 6.885 17.236 6.389 1.00 0.21 H new ATOM 0 HG22 ILE A 37 8.238 16.658 5.388 1.00 0.21 H new ATOM 0 HG23 ILE A 37 8.197 16.287 7.128 1.00 0.21 H new ATOM 0 HD11 ILE A 37 6.826 20.037 9.017 1.00 0.11 H new ATOM 0 HD12 ILE A 37 7.289 20.579 7.387 1.00 0.11 H new ATOM 0 HD13 ILE A 37 6.257 19.143 7.587 1.00 0.11 H new ATOM 574 N GLU A 38 11.219 16.065 5.706 1.00 0.31 N ATOM 575 CA GLU A 38 11.511 15.102 4.629 1.00 0.39 C ATOM 576 C GLU A 38 10.542 13.954 4.825 1.00 0.29 C ATOM 577 O GLU A 38 10.239 13.608 5.946 1.00 0.40 O ATOM 578 CB GLU A 38 12.954 14.607 4.770 1.00 0.54 C ATOM 579 CG GLU A 38 13.688 14.837 3.452 1.00 0.65 C ATOM 580 CD GLU A 38 13.005 14.030 2.343 1.00 0.61 C ATOM 581 OE1 GLU A 38 13.364 12.870 2.217 1.00 1.58 O ATOM 582 OE2 GLU A 38 12.162 14.619 1.685 1.00 2.68 O ATOM 0 H GLU A 38 11.633 15.847 6.612 1.00 0.31 H new ATOM 0 HA GLU A 38 11.403 15.546 3.640 1.00 0.39 H new ATOM 0 HB2 GLU A 38 13.457 15.137 5.579 1.00 0.54 H new ATOM 0 HB3 GLU A 38 12.965 13.548 5.028 1.00 0.54 H new ATOM 0 HG2 GLU A 38 13.684 15.898 3.201 1.00 0.65 H new ATOM 0 HG3 GLU A 38 14.731 14.536 3.546 1.00 0.65 H new ATOM 589 N ARG A 39 10.054 13.394 3.764 1.00 0.53 N ATOM 590 CA ARG A 39 9.097 12.274 3.935 1.00 0.41 C ATOM 591 C ARG A 39 9.293 11.207 2.861 1.00 0.45 C ATOM 592 O ARG A 39 9.990 11.419 1.888 1.00 0.57 O ATOM 593 CB ARG A 39 7.686 12.874 3.839 1.00 0.30 C ATOM 594 CG ARG A 39 7.744 14.161 3.002 1.00 0.51 C ATOM 595 CD ARG A 39 6.324 14.635 2.658 1.00 0.53 C ATOM 596 NE ARG A 39 5.853 15.603 3.690 1.00 0.52 N ATOM 597 CZ ARG A 39 5.434 16.782 3.316 1.00 0.47 C ATOM 598 NH1 ARG A 39 4.241 16.889 2.796 1.00 0.54 N ATOM 599 NH2 ARG A 39 6.216 17.814 3.476 1.00 0.77 N ATOM 0 H ARG A 39 10.269 13.655 2.802 1.00 0.53 H new ATOM 0 HA ARG A 39 9.255 11.786 4.897 1.00 0.41 H new ATOM 0 HB2 ARG A 39 7.003 12.158 3.381 1.00 0.30 H new ATOM 0 HB3 ARG A 39 7.301 13.090 4.835 1.00 0.30 H new ATOM 0 HG2 ARG A 39 8.271 14.939 3.554 1.00 0.51 H new ATOM 0 HG3 ARG A 39 8.308 13.983 2.086 1.00 0.51 H new ATOM 0 HD2 ARG A 39 6.315 15.105 1.674 1.00 0.53 H new ATOM 0 HD3 ARG A 39 5.647 13.782 2.610 1.00 0.53 H new ATOM 0 HE ARG A 39 5.858 15.347 4.677 1.00 0.52 H new ATOM 0 HH11 ARG A 39 3.655 16.061 2.688 1.00 0.54 H new ATOM 0 HH12 ARG A 39 3.895 17.801 2.497 1.00 0.54 H new ATOM 0 HH21 ARG A 39 7.141 17.694 3.888 1.00 0.77 H new ATOM 0 HH22 ARG A 39 5.902 18.741 3.189 1.00 0.77 H new ATOM 613 N GLY A 40 8.670 10.080 3.061 1.00 0.36 N ATOM 614 CA GLY A 40 8.801 8.970 2.067 1.00 0.37 C ATOM 615 C GLY A 40 8.837 7.624 2.794 1.00 0.38 C ATOM 616 O GLY A 40 8.604 7.569 3.983 1.00 0.45 O ATOM 0 H GLY A 40 8.077 9.876 3.865 1.00 0.36 H new ATOM 0 HA2 GLY A 40 7.964 8.994 1.369 1.00 0.37 H new ATOM 0 HA3 GLY A 40 9.710 9.101 1.480 1.00 0.37 H new ATOM 620 N CYS A 41 9.112 6.567 2.066 1.00 0.36 N ATOM 621 CA CYS A 41 9.165 5.218 2.711 1.00 0.43 C ATOM 622 C CYS A 41 10.583 4.661 2.767 1.00 0.55 C ATOM 623 O CYS A 41 11.285 4.628 1.774 1.00 0.56 O ATOM 624 CB CYS A 41 8.296 4.258 1.897 1.00 0.33 C ATOM 625 SG CYS A 41 8.963 2.621 1.527 1.00 1.74 S ATOM 0 H CYS A 41 9.300 6.580 1.064 1.00 0.36 H new ATOM 0 HA CYS A 41 8.804 5.319 3.735 1.00 0.43 H new ATOM 0 HB2 CYS A 41 7.356 4.123 2.432 1.00 0.33 H new ATOM 0 HB3 CYS A 41 8.058 4.744 0.951 1.00 0.33 H new ATOM 630 N GLY A 42 10.974 4.221 3.938 1.00 0.88 N ATOM 631 CA GLY A 42 12.349 3.655 4.087 1.00 1.01 C ATOM 632 C GLY A 42 12.914 3.886 5.497 1.00 0.51 C ATOM 633 O GLY A 42 14.046 3.524 5.751 1.00 1.00 O ATOM 0 H GLY A 42 10.408 4.229 4.787 1.00 0.88 H new ATOM 0 HA2 GLY A 42 12.326 2.586 3.876 1.00 1.01 H new ATOM 0 HA3 GLY A 42 13.011 4.111 3.351 1.00 1.01 H new ATOM 637 N CYS A 43 12.110 4.460 6.380 1.00 0.85 N ATOM 638 CA CYS A 43 12.573 4.733 7.790 1.00 0.34 C ATOM 639 C CYS A 43 14.108 4.689 7.919 1.00 0.21 C ATOM 640 O CYS A 43 14.674 3.784 8.498 1.00 0.21 O ATOM 641 CB CYS A 43 11.917 3.680 8.708 1.00 0.53 C ATOM 642 SG CYS A 43 11.205 4.266 10.275 1.00 1.38 S ATOM 0 H CYS A 43 11.153 4.750 6.182 1.00 0.85 H new ATOM 0 HA CYS A 43 12.274 5.741 8.079 1.00 0.34 H new ATOM 0 HB2 CYS A 43 11.127 3.185 8.143 1.00 0.53 H new ATOM 0 HB3 CYS A 43 12.665 2.922 8.940 1.00 0.53 H new ATOM 647 N PRO A 44 14.755 5.692 7.356 1.00 0.26 N ATOM 648 CA PRO A 44 16.229 5.793 7.389 1.00 0.28 C ATOM 649 C PRO A 44 16.766 6.046 8.798 1.00 0.25 C ATOM 650 O PRO A 44 16.011 6.216 9.735 1.00 0.18 O ATOM 651 CB PRO A 44 16.553 7.008 6.500 1.00 0.39 C ATOM 652 CG PRO A 44 15.214 7.605 6.001 1.00 0.40 C ATOM 653 CD PRO A 44 14.081 6.792 6.633 1.00 0.36 C ATOM 0 HA PRO A 44 16.686 4.863 7.051 1.00 0.28 H new ATOM 0 HB2 PRO A 44 17.116 7.753 7.062 1.00 0.39 H new ATOM 0 HB3 PRO A 44 17.175 6.708 5.656 1.00 0.39 H new ATOM 0 HG2 PRO A 44 15.135 8.655 6.282 1.00 0.40 H new ATOM 0 HG3 PRO A 44 15.157 7.561 4.913 1.00 0.40 H new ATOM 0 HD2 PRO A 44 13.487 7.404 7.311 1.00 0.36 H new ATOM 0 HD3 PRO A 44 13.401 6.406 5.873 1.00 0.36 H new ATOM 661 N THR A 45 18.072 6.065 8.913 1.00 0.36 N ATOM 662 CA THR A 45 18.698 6.305 10.241 1.00 0.41 C ATOM 663 C THR A 45 18.911 7.796 10.470 1.00 0.52 C ATOM 664 O THR A 45 19.358 8.502 9.587 1.00 0.95 O ATOM 665 CB THR A 45 20.061 5.615 10.266 1.00 0.51 C ATOM 666 OG1 THR A 45 20.088 4.791 9.112 1.00 0.58 O ATOM 667 CG2 THR A 45 20.152 4.642 11.445 1.00 0.49 C ATOM 0 H THR A 45 18.726 5.924 8.143 1.00 0.36 H new ATOM 0 HA THR A 45 18.043 5.913 11.019 1.00 0.41 H new ATOM 0 HB THR A 45 20.854 6.360 10.325 1.00 0.51 H new ATOM 0 HG1 THR A 45 20.555 5.258 8.388 1.00 0.58 H new ATOM 0 HG21 THR A 45 21.130 4.161 11.445 1.00 0.49 H new ATOM 0 HG22 THR A 45 20.016 5.188 12.379 1.00 0.49 H new ATOM 0 HG23 THR A 45 19.375 3.884 11.352 1.00 0.49 H new ATOM 675 N VAL A 46 18.596 8.246 11.651 1.00 0.37 N ATOM 676 CA VAL A 46 18.771 9.689 11.957 1.00 0.39 C ATOM 677 C VAL A 46 19.159 9.898 13.415 1.00 0.98 C ATOM 678 O VAL A 46 19.001 9.020 14.238 1.00 1.77 O ATOM 679 CB VAL A 46 17.433 10.379 11.706 1.00 0.47 C ATOM 680 CG1 VAL A 46 16.992 10.086 10.273 1.00 1.13 C ATOM 681 CG2 VAL A 46 16.391 9.829 12.677 1.00 1.13 C ATOM 0 H VAL A 46 18.227 7.679 12.414 1.00 0.37 H new ATOM 0 HA VAL A 46 19.563 10.098 11.329 1.00 0.39 H new ATOM 0 HB VAL A 46 17.534 11.454 11.853 1.00 0.47 H new ATOM 0 HG11 VAL A 46 16.036 10.573 10.080 1.00 1.13 H new ATOM 0 HG12 VAL A 46 17.740 10.466 9.577 1.00 1.13 H new ATOM 0 HG13 VAL A 46 16.884 9.010 10.138 1.00 1.13 H new ATOM 0 HG21 VAL A 46 15.434 10.320 12.500 1.00 1.13 H new ATOM 0 HG22 VAL A 46 16.282 8.755 12.524 1.00 1.13 H new ATOM 0 HG23 VAL A 46 16.712 10.018 13.701 1.00 1.13 H new ATOM 691 N LYS A 47 19.650 11.065 13.708 1.00 0.81 N ATOM 692 CA LYS A 47 20.054 11.348 15.108 1.00 1.41 C ATOM 693 C LYS A 47 18.813 11.707 15.946 1.00 1.60 C ATOM 694 O LYS A 47 17.858 12.241 15.421 1.00 1.33 O ATOM 695 CB LYS A 47 21.024 12.540 15.078 1.00 1.72 C ATOM 696 CG LYS A 47 22.236 12.158 14.221 1.00 1.77 C ATOM 697 CD LYS A 47 23.454 12.970 14.666 1.00 2.83 C ATOM 698 CE LYS A 47 23.169 14.463 14.486 1.00 3.49 C ATOM 699 NZ LYS A 47 22.705 15.062 15.768 1.00 5.85 N ATOM 0 H LYS A 47 19.788 11.829 13.046 1.00 0.81 H new ATOM 0 HA LYS A 47 20.531 10.475 15.554 1.00 1.41 H new ATOM 0 HB2 LYS A 47 20.530 13.420 14.665 1.00 1.72 H new ATOM 0 HB3 LYS A 47 21.340 12.797 16.089 1.00 1.72 H new ATOM 0 HG2 LYS A 47 22.442 11.092 14.318 1.00 1.77 H new ATOM 0 HG3 LYS A 47 22.024 12.347 13.169 1.00 1.77 H new ATOM 0 HD2 LYS A 47 23.684 12.757 15.710 1.00 2.83 H new ATOM 0 HD3 LYS A 47 24.328 12.683 14.082 1.00 2.83 H new ATOM 0 HE2 LYS A 47 24.070 14.973 14.144 1.00 3.49 H new ATOM 0 HE3 LYS A 47 22.411 14.605 13.716 1.00 3.49 H new ATOM 0 HZ1 LYS A 47 23.220 15.948 15.944 1.00 5.85 H new ATOM 0 HZ2 LYS A 47 21.686 15.260 15.710 1.00 5.85 H new ATOM 0 HZ3 LYS A 47 22.885 14.397 16.547 1.00 5.85 H new ATOM 713 N PRO A 48 18.831 11.403 17.234 1.00 2.22 N ATOM 714 CA PRO A 48 17.683 11.713 18.102 1.00 2.64 C ATOM 715 C PRO A 48 17.215 13.158 17.940 1.00 2.59 C ATOM 716 O PRO A 48 16.037 13.444 17.999 1.00 4.65 O ATOM 717 CB PRO A 48 18.211 11.492 19.529 1.00 3.28 C ATOM 718 CG PRO A 48 19.614 10.843 19.418 1.00 3.32 C ATOM 719 CD PRO A 48 19.968 10.759 17.929 1.00 2.65 C ATOM 0 HA PRO A 48 16.823 11.090 17.857 1.00 2.64 H new ATOM 0 HB2 PRO A 48 18.269 12.439 20.066 1.00 3.28 H new ATOM 0 HB3 PRO A 48 17.535 10.848 20.091 1.00 3.28 H new ATOM 0 HG2 PRO A 48 20.354 11.436 19.955 1.00 3.32 H new ATOM 0 HG3 PRO A 48 19.614 9.850 19.868 1.00 3.32 H new ATOM 0 HD2 PRO A 48 20.905 11.273 17.715 1.00 2.65 H new ATOM 0 HD3 PRO A 48 20.092 9.724 17.610 1.00 2.65 H new ATOM 727 N GLY A 49 18.149 14.039 17.744 1.00 0.31 N ATOM 728 CA GLY A 49 17.779 15.477 17.573 1.00 0.32 C ATOM 729 C GLY A 49 16.725 15.651 16.472 1.00 0.39 C ATOM 730 O GLY A 49 15.984 16.615 16.466 1.00 0.78 O ATOM 0 H GLY A 49 19.147 13.834 17.694 1.00 0.31 H new ATOM 0 HA2 GLY A 49 17.394 15.871 18.514 1.00 0.32 H new ATOM 0 HA3 GLY A 49 18.668 16.057 17.324 1.00 0.32 H new ATOM 734 N ILE A 50 16.678 14.715 15.567 1.00 0.30 N ATOM 735 CA ILE A 50 15.683 14.806 14.463 1.00 0.26 C ATOM 736 C ILE A 50 14.414 14.036 14.836 1.00 0.39 C ATOM 737 O ILE A 50 14.479 12.910 15.291 1.00 0.60 O ATOM 738 CB ILE A 50 16.339 14.206 13.212 1.00 0.33 C ATOM 739 CG1 ILE A 50 17.657 14.947 12.969 1.00 0.43 C ATOM 740 CG2 ILE A 50 15.425 14.412 11.988 1.00 0.32 C ATOM 741 CD1 ILE A 50 18.252 14.558 11.612 1.00 0.48 C ATOM 0 H ILE A 50 17.283 13.894 15.543 1.00 0.30 H new ATOM 0 HA ILE A 50 15.394 15.841 14.279 1.00 0.26 H new ATOM 0 HB ILE A 50 16.508 13.139 13.358 1.00 0.33 H new ATOM 0 HG12 ILE A 50 17.487 16.023 13.003 1.00 0.43 H new ATOM 0 HG13 ILE A 50 18.365 14.711 13.764 1.00 0.43 H new ATOM 0 HG21 ILE A 50 15.898 13.983 11.104 1.00 0.32 H new ATOM 0 HG22 ILE A 50 14.468 13.920 12.162 1.00 0.32 H new ATOM 0 HG23 ILE A 50 15.262 15.478 11.831 1.00 0.32 H new ATOM 0 HD11 ILE A 50 19.188 15.095 11.458 1.00 0.48 H new ATOM 0 HD12 ILE A 50 18.442 13.485 11.592 1.00 0.48 H new ATOM 0 HD13 ILE A 50 17.550 14.817 10.819 1.00 0.48 H new ATOM 753 N LYS A 51 13.281 14.664 14.638 1.00 0.53 N ATOM 754 CA LYS A 51 11.997 13.991 14.977 1.00 0.83 C ATOM 755 C LYS A 51 11.455 13.208 13.790 1.00 0.98 C ATOM 756 O LYS A 51 10.907 13.778 12.868 1.00 1.43 O ATOM 757 CB LYS A 51 10.977 15.073 15.365 1.00 1.00 C ATOM 758 CG LYS A 51 9.703 14.409 15.912 1.00 1.83 C ATOM 759 CD LYS A 51 8.469 15.059 15.275 1.00 2.56 C ATOM 760 CE LYS A 51 8.400 16.529 15.697 1.00 3.38 C ATOM 761 NZ LYS A 51 8.401 17.418 14.502 1.00 5.60 N ATOM 0 H LYS A 51 13.193 15.607 14.259 1.00 0.53 H new ATOM 0 HA LYS A 51 12.168 13.294 15.797 1.00 0.83 H new ATOM 0 HB2 LYS A 51 11.404 15.737 16.116 1.00 1.00 H new ATOM 0 HB3 LYS A 51 10.735 15.687 14.497 1.00 1.00 H new ATOM 0 HG2 LYS A 51 9.716 13.341 15.696 1.00 1.83 H new ATOM 0 HG3 LYS A 51 9.663 14.514 16.996 1.00 1.83 H new ATOM 0 HD2 LYS A 51 8.522 14.982 14.189 1.00 2.56 H new ATOM 0 HD3 LYS A 51 7.565 14.536 15.588 1.00 2.56 H new ATOM 0 HE2 LYS A 51 7.499 16.702 16.285 1.00 3.38 H new ATOM 0 HE3 LYS A 51 9.249 16.770 16.337 1.00 3.38 H new ATOM 0 HZ1 LYS A 51 8.168 18.389 14.792 1.00 5.60 H new ATOM 0 HZ2 LYS A 51 9.343 17.405 14.060 1.00 5.60 H new ATOM 0 HZ3 LYS A 51 7.693 17.081 13.818 1.00 5.60 H new ATOM 775 N LEU A 52 11.613 11.911 13.849 1.00 0.80 N ATOM 776 CA LEU A 52 11.120 11.049 12.744 1.00 0.88 C ATOM 777 C LEU A 52 10.005 10.130 13.238 1.00 0.76 C ATOM 778 O LEU A 52 10.236 9.265 14.061 1.00 0.82 O ATOM 779 CB LEU A 52 12.294 10.188 12.250 1.00 1.05 C ATOM 780 CG LEU A 52 11.887 9.463 10.955 1.00 1.33 C ATOM 781 CD1 LEU A 52 13.141 8.921 10.268 1.00 1.35 C ATOM 782 CD2 LEU A 52 10.938 8.292 11.263 1.00 2.49 C ATOM 0 H LEU A 52 12.063 11.415 14.618 1.00 0.80 H new ATOM 0 HA LEU A 52 10.727 11.674 11.942 1.00 0.88 H new ATOM 0 HB2 LEU A 52 13.168 10.814 12.070 1.00 1.05 H new ATOM 0 HB3 LEU A 52 12.574 9.462 13.014 1.00 1.05 H new ATOM 0 HG LEU A 52 11.373 10.171 10.304 1.00 1.33 H new ATOM 0 HD11 LEU A 52 12.859 8.406 9.350 1.00 1.35 H new ATOM 0 HD12 LEU A 52 13.811 9.747 10.030 1.00 1.35 H new ATOM 0 HD13 LEU A 52 13.648 8.223 10.934 1.00 1.35 H new ATOM 0 HD21 LEU A 52 10.662 7.793 10.334 1.00 2.49 H new ATOM 0 HD22 LEU A 52 11.438 7.582 11.922 1.00 2.49 H new ATOM 0 HD23 LEU A 52 10.040 8.670 11.752 1.00 2.49 H new ATOM 794 N SER A 53 8.820 10.343 12.729 1.00 0.61 N ATOM 795 CA SER A 53 7.668 9.496 13.151 1.00 0.49 C ATOM 796 C SER A 53 7.309 8.498 12.047 1.00 0.52 C ATOM 797 O SER A 53 6.799 8.875 11.009 1.00 0.53 O ATOM 798 CB SER A 53 6.468 10.417 13.424 1.00 0.40 C ATOM 799 OG SER A 53 5.973 10.752 12.139 1.00 2.30 O ATOM 0 H SER A 53 8.601 11.064 12.042 1.00 0.61 H new ATOM 0 HA SER A 53 7.931 8.936 14.049 1.00 0.49 H new ATOM 0 HB2 SER A 53 5.709 9.912 14.022 1.00 0.40 H new ATOM 0 HB3 SER A 53 6.769 11.307 13.977 1.00 0.40 H new ATOM 0 HG SER A 53 5.654 9.941 11.690 1.00 2.30 H new ATOM 805 N CYS A 54 7.592 7.241 12.292 1.00 0.55 N ATOM 806 CA CYS A 54 7.276 6.199 11.272 1.00 0.59 C ATOM 807 C CYS A 54 6.014 5.419 11.642 1.00 0.46 C ATOM 808 O CYS A 54 5.791 5.098 12.792 1.00 0.48 O ATOM 809 CB CYS A 54 8.457 5.214 11.195 1.00 0.78 C ATOM 810 SG CYS A 54 9.549 5.307 9.744 1.00 1.31 S ATOM 0 H CYS A 54 8.025 6.896 13.149 1.00 0.55 H new ATOM 0 HA CYS A 54 7.108 6.693 10.315 1.00 0.59 H new ATOM 0 HB2 CYS A 54 9.070 5.357 12.085 1.00 0.78 H new ATOM 0 HB3 CYS A 54 8.053 4.203 11.245 1.00 0.78 H new ATOM 815 N CYS A 55 5.219 5.133 10.644 1.00 0.37 N ATOM 816 CA CYS A 55 3.957 4.374 10.885 1.00 0.34 C ATOM 817 C CYS A 55 3.752 3.310 9.806 1.00 0.42 C ATOM 818 O CYS A 55 4.221 3.457 8.696 1.00 0.72 O ATOM 819 CB CYS A 55 2.762 5.343 10.832 1.00 0.19 C ATOM 820 SG CYS A 55 3.078 7.068 10.373 1.00 0.21 S ATOM 0 H CYS A 55 5.390 5.392 9.672 1.00 0.37 H new ATOM 0 HA CYS A 55 4.027 3.895 11.862 1.00 0.34 H new ATOM 0 HB2 CYS A 55 2.036 4.938 10.127 1.00 0.19 H new ATOM 0 HB3 CYS A 55 2.288 5.341 11.813 1.00 0.19 H new ATOM 825 N GLU A 56 3.053 2.260 10.155 1.00 0.26 N ATOM 826 CA GLU A 56 2.803 1.175 9.163 1.00 0.28 C ATOM 827 C GLU A 56 1.403 1.286 8.581 1.00 0.20 C ATOM 828 O GLU A 56 0.625 0.355 8.629 1.00 0.32 O ATOM 829 CB GLU A 56 2.939 -0.166 9.877 1.00 0.43 C ATOM 830 CG GLU A 56 4.127 -0.073 10.822 1.00 0.48 C ATOM 831 CD GLU A 56 4.575 -1.480 11.219 1.00 0.75 C ATOM 832 OE1 GLU A 56 3.737 -2.183 11.760 1.00 1.38 O ATOM 833 OE2 GLU A 56 5.730 -1.774 10.958 1.00 2.97 O ATOM 0 H GLU A 56 2.647 2.109 11.079 1.00 0.26 H new ATOM 0 HA GLU A 56 3.523 1.260 8.349 1.00 0.28 H new ATOM 0 HB2 GLU A 56 2.029 -0.398 10.430 1.00 0.43 H new ATOM 0 HB3 GLU A 56 3.087 -0.969 9.155 1.00 0.43 H new ATOM 0 HG2 GLU A 56 4.947 0.459 10.340 1.00 0.48 H new ATOM 0 HG3 GLU A 56 3.855 0.498 11.710 1.00 0.48 H new ATOM 840 N SER A 57 1.115 2.438 8.055 1.00 0.46 N ATOM 841 CA SER A 57 -0.225 2.665 7.454 1.00 0.53 C ATOM 842 C SER A 57 -0.100 3.481 6.170 1.00 0.56 C ATOM 843 O SER A 57 0.953 4.010 5.873 1.00 1.09 O ATOM 844 CB SER A 57 -1.087 3.442 8.455 1.00 0.57 C ATOM 845 OG SER A 57 -2.232 2.621 8.635 1.00 0.91 O ATOM 0 H SER A 57 1.750 3.235 8.014 1.00 0.46 H new ATOM 0 HA SER A 57 -0.681 1.703 7.220 1.00 0.53 H new ATOM 0 HB2 SER A 57 -0.560 3.602 9.395 1.00 0.57 H new ATOM 0 HB3 SER A 57 -1.358 4.425 8.070 1.00 0.57 H new ATOM 0 HG SER A 57 -2.844 3.048 9.270 1.00 0.91 H new ATOM 851 N GLU A 58 -1.173 3.569 5.432 1.00 0.37 N ATOM 852 CA GLU A 58 -1.121 4.349 4.166 1.00 0.49 C ATOM 853 C GLU A 58 -1.041 5.849 4.442 1.00 0.39 C ATOM 854 O GLU A 58 -1.508 6.312 5.463 1.00 0.34 O ATOM 855 CB GLU A 58 -2.402 4.066 3.371 1.00 0.61 C ATOM 856 CG GLU A 58 -2.460 2.583 3.010 1.00 1.94 C ATOM 857 CD GLU A 58 -3.919 2.125 3.005 1.00 2.17 C ATOM 858 OE1 GLU A 58 -4.575 2.415 2.018 1.00 1.47 O ATOM 859 OE2 GLU A 58 -4.295 1.509 3.989 1.00 3.54 O ATOM 0 H GLU A 58 -2.073 3.140 5.648 1.00 0.37 H new ATOM 0 HA GLU A 58 -0.233 4.052 3.608 1.00 0.49 H new ATOM 0 HB2 GLU A 58 -3.277 4.342 3.960 1.00 0.61 H new ATOM 0 HB3 GLU A 58 -2.422 4.673 2.466 1.00 0.61 H new ATOM 0 HG2 GLU A 58 -2.010 2.417 2.031 1.00 1.94 H new ATOM 0 HG3 GLU A 58 -1.885 1.999 3.728 1.00 1.94 H new ATOM 866 N VAL A 59 -0.446 6.564 3.512 1.00 0.37 N ATOM 867 CA VAL A 59 -0.297 8.047 3.652 1.00 0.30 C ATOM 868 C VAL A 59 -0.279 8.496 5.119 1.00 0.30 C ATOM 869 O VAL A 59 -1.301 8.871 5.662 1.00 0.38 O ATOM 870 CB VAL A 59 -1.493 8.706 2.935 1.00 0.30 C ATOM 871 CG1 VAL A 59 -1.235 8.749 1.421 1.00 0.28 C ATOM 872 CG2 VAL A 59 -2.762 7.891 3.194 1.00 0.34 C ATOM 0 H VAL A 59 -0.054 6.176 2.654 1.00 0.37 H new ATOM 0 HA VAL A 59 0.655 8.346 3.213 1.00 0.30 H new ATOM 0 HB VAL A 59 -1.617 9.719 3.317 1.00 0.30 H new ATOM 0 HG11 VAL A 59 -2.083 9.216 0.920 1.00 0.28 H new ATOM 0 HG12 VAL A 59 -0.333 9.328 1.222 1.00 0.28 H new ATOM 0 HG13 VAL A 59 -1.105 7.734 1.045 1.00 0.28 H new ATOM 0 HG21 VAL A 59 -3.605 8.359 2.686 1.00 0.34 H new ATOM 0 HG22 VAL A 59 -2.627 6.878 2.815 1.00 0.34 H new ATOM 0 HG23 VAL A 59 -2.959 7.855 4.265 1.00 0.34 H new ATOM 882 N CYS A 60 0.886 8.451 5.729 1.00 0.30 N ATOM 883 CA CYS A 60 0.995 8.870 7.162 1.00 0.28 C ATOM 884 C CYS A 60 2.189 9.803 7.384 1.00 0.29 C ATOM 885 O CYS A 60 2.791 9.792 8.438 1.00 0.36 O ATOM 886 CB CYS A 60 1.200 7.617 8.031 1.00 0.25 C ATOM 887 SG CYS A 60 2.906 7.096 8.356 1.00 0.27 S ATOM 0 H CYS A 60 1.758 8.144 5.298 1.00 0.30 H new ATOM 0 HA CYS A 60 0.080 9.398 7.431 1.00 0.28 H new ATOM 0 HB2 CYS A 60 0.712 7.789 8.990 1.00 0.25 H new ATOM 0 HB3 CYS A 60 0.680 6.787 7.553 1.00 0.25 H new ATOM 892 N ASN A 61 2.511 10.596 6.395 1.00 0.43 N ATOM 893 CA ASN A 61 3.667 11.525 6.557 1.00 0.44 C ATOM 894 C ASN A 61 3.462 12.821 5.798 1.00 0.50 C ATOM 895 O ASN A 61 3.775 12.920 4.641 1.00 0.61 O ATOM 896 CB ASN A 61 4.916 10.859 6.004 1.00 0.51 C ATOM 897 CG ASN A 61 4.620 10.261 4.624 1.00 0.74 C ATOM 898 OD1 ASN A 61 3.482 10.035 4.262 1.00 1.34 O ATOM 899 ND2 ASN A 61 5.615 9.989 3.826 1.00 0.32 N ATOM 0 H ASN A 61 2.032 10.641 5.496 1.00 0.43 H new ATOM 0 HA ASN A 61 3.763 11.750 7.619 1.00 0.44 H new ATOM 0 HB2 ASN A 61 5.724 11.587 5.929 1.00 0.51 H new ATOM 0 HB3 ASN A 61 5.253 10.077 6.684 1.00 0.51 H new ATOM 0 HD21 ASN A 61 5.435 9.589 2.905 1.00 0.32 H new ATOM 0 HD22 ASN A 61 6.573 10.176 4.123 1.00 0.32 H new ATOM 906 N ASN A 62 2.989 13.803 6.482 1.00 0.44 N ATOM 907 CA ASN A 62 2.761 15.102 5.805 1.00 0.53 C ATOM 908 C ASN A 62 3.980 16.008 5.953 1.00 0.46 C ATOM 909 O ASN A 62 3.853 17.155 5.561 1.00 2.47 O ATOM 910 CB ASN A 62 1.548 15.789 6.449 1.00 0.57 C ATOM 911 CG ASN A 62 0.259 15.196 5.872 1.00 0.73 C ATOM 912 OD1 ASN A 62 0.285 14.276 5.078 1.00 0.61 O ATOM 913 ND2 ASN A 62 -0.889 15.696 6.243 1.00 2.39 N ATOM 914 OXT ASN A 62 4.971 15.504 6.456 1.00 1.93 O ATOM 0 H ASN A 62 2.749 13.772 7.473 1.00 0.44 H new ATOM 0 HA ASN A 62 2.584 14.922 4.745 1.00 0.53 H new ATOM 0 HB2 ASN A 62 1.571 15.653 7.530 1.00 0.57 H new ATOM 0 HB3 ASN A 62 1.583 16.862 6.262 1.00 0.57 H new ATOM 0 HD21 ASN A 62 -1.757 15.314 5.867 1.00 2.39 H new ATOM 0 HD22 ASN A 62 -0.918 16.468 6.909 1.00 2.39 H new