USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=19 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 5 ASN : amide:sc= -4.51! C(o=-3.8!,f=-9!) USER MOD Set 1.2: A 13 THR OG1 : rot 116:sc= 0.708 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -15.6! C(o=-16!,f=-33!) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.369 F(o=-1.6,f=-0.37) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -1:sc= 0.966 USER MOD Single : A 10 GLN :FLIP amide:sc= -1.51 F(o=-2.5,f=-1.5) USER MOD Single : A 12 GLN : amide:sc= -3.64! C(o=-3.6!,f=-11!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -150:sc= -0.14 (180deg=-0.825) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.688 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 160:sc= -0.92! USER MOD Single : A 25 TYR OH : rot -100:sc= 1.1 USER MOD Single : A 26 HIS : no HE2:sc= -3.79! C(o=-3.8!,f=-8!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.0681 K(o=-0.068,f=-1.7!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0157 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 47 LYS NZ :NH3+ 161:sc=-0.00868 (180deg=-0.321) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -4.34! C(o=-4.3!,f=-9.6!) USER MOD Single : A 62 ASN : amide:sc= -0.575 K(o=-0.57,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.083 -0.139 -0.030 1.00 0.16 N ATOM 2 CA ARG A 1 0.617 0.805 0.986 1.00 0.46 C ATOM 3 C ARG A 1 1.201 2.037 0.301 1.00 0.52 C ATOM 4 O ARG A 1 2.089 1.923 -0.521 1.00 1.14 O ATOM 5 CB ARG A 1 1.734 0.130 1.791 1.00 0.71 C ATOM 6 CG ARG A 1 1.734 0.675 3.226 1.00 1.04 C ATOM 7 CD ARG A 1 0.727 -0.110 4.076 1.00 1.19 C ATOM 8 NE ARG A 1 0.853 0.315 5.502 1.00 0.40 N ATOM 9 CZ ARG A 1 0.641 -0.556 6.454 1.00 0.54 C ATOM 10 NH1 ARG A 1 -0.576 -0.735 6.889 1.00 2.57 N ATOM 11 NH2 ARG A 1 1.654 -1.222 6.937 1.00 2.26 N ATOM 0 H1 ARG A 1 -0.312 -0.975 0.446 1.00 0.16 H new ATOM 0 H2 ARG A 1 -0.663 0.330 -0.582 1.00 0.16 H new ATOM 0 H3 ARG A 1 0.850 -0.434 -0.667 1.00 0.16 H new ATOM 0 HA ARG A 1 -0.200 1.096 1.646 1.00 0.46 H new ATOM 0 HB2 ARG A 1 1.587 -0.950 1.801 1.00 0.71 H new ATOM 0 HB3 ARG A 1 2.699 0.316 1.320 1.00 0.71 H new ATOM 0 HG2 ARG A 1 2.732 0.592 3.657 1.00 1.04 H new ATOM 0 HG3 ARG A 1 1.475 1.734 3.223 1.00 1.04 H new ATOM 0 HD2 ARG A 1 -0.287 0.070 3.719 1.00 1.19 H new ATOM 0 HD3 ARG A 1 0.912 -1.180 3.985 1.00 1.19 H new ATOM 0 HE ARG A 1 1.102 1.277 5.732 1.00 0.40 H new ATOM 0 HH11 ARG A 1 -1.345 -0.199 6.487 1.00 2.57 H new ATOM 0 HH12 ARG A 1 -0.758 -1.411 7.631 1.00 2.57 H new ATOM 0 HH21 ARG A 1 2.592 -1.059 6.572 1.00 2.26 H new ATOM 0 HH22 ARG A 1 1.507 -1.905 7.680 1.00 2.26 H new ATOM 27 N ILE A 2 0.693 3.190 0.658 1.00 0.38 N ATOM 28 CA ILE A 2 1.209 4.446 0.037 1.00 0.33 C ATOM 29 C ILE A 2 2.023 5.255 1.028 1.00 0.35 C ATOM 30 O ILE A 2 1.934 5.076 2.226 1.00 0.38 O ATOM 31 CB ILE A 2 0.026 5.314 -0.403 1.00 0.29 C ATOM 32 CG1 ILE A 2 -0.661 4.663 -1.595 1.00 0.31 C ATOM 33 CG2 ILE A 2 0.547 6.707 -0.849 1.00 0.34 C ATOM 34 CD1 ILE A 2 -2.053 5.266 -1.760 1.00 0.56 C ATOM 0 H ILE A 2 -0.050 3.315 1.346 1.00 0.38 H new ATOM 0 HA ILE A 2 1.837 4.166 -0.809 1.00 0.33 H new ATOM 0 HB ILE A 2 -0.671 5.417 0.429 1.00 0.29 H new ATOM 0 HG12 ILE A 2 -0.074 4.820 -2.500 1.00 0.31 H new ATOM 0 HG13 ILE A 2 -0.733 3.586 -1.445 1.00 0.31 H new ATOM 0 HG21 ILE A 2 -0.293 7.326 -1.163 1.00 0.34 H new ATOM 0 HG22 ILE A 2 1.061 7.187 -0.016 1.00 0.34 H new ATOM 0 HG23 ILE A 2 1.240 6.587 -1.682 1.00 0.34 H new ATOM 0 HD11 ILE A 2 -2.551 4.804 -2.612 1.00 0.56 H new ATOM 0 HD12 ILE A 2 -2.637 5.086 -0.857 1.00 0.56 H new ATOM 0 HD13 ILE A 2 -1.967 6.339 -1.928 1.00 0.56 H new ATOM 46 N CYS A 3 2.794 6.138 0.487 1.00 0.34 N ATOM 47 CA CYS A 3 3.646 7.008 1.334 1.00 0.35 C ATOM 48 C CYS A 3 3.919 8.301 0.590 1.00 0.37 C ATOM 49 O CYS A 3 4.217 8.298 -0.589 1.00 0.46 O ATOM 50 CB CYS A 3 4.980 6.315 1.631 1.00 0.34 C ATOM 51 SG CYS A 3 5.043 5.101 2.986 1.00 0.07 S ATOM 0 H CYS A 3 2.875 6.300 -0.517 1.00 0.34 H new ATOM 0 HA CYS A 3 3.131 7.209 2.273 1.00 0.35 H new ATOM 0 HB2 CYS A 3 5.303 5.812 0.719 1.00 0.34 H new ATOM 0 HB3 CYS A 3 5.716 7.090 1.845 1.00 0.34 H new ATOM 56 N PHE A 4 3.814 9.378 1.295 1.00 0.36 N ATOM 57 CA PHE A 4 4.057 10.693 0.657 1.00 0.40 C ATOM 58 C PHE A 4 5.533 10.933 0.420 1.00 0.35 C ATOM 59 O PHE A 4 6.361 10.422 1.141 1.00 0.32 O ATOM 60 CB PHE A 4 3.555 11.786 1.594 1.00 0.49 C ATOM 61 CG PHE A 4 2.043 11.978 1.412 1.00 0.42 C ATOM 62 CD1 PHE A 4 1.487 12.194 0.156 1.00 2.44 C ATOM 63 CD2 PHE A 4 1.205 11.777 2.487 1.00 2.39 C ATOM 64 CE1 PHE A 4 0.118 12.174 -0.011 1.00 2.54 C ATOM 65 CE2 PHE A 4 -0.163 11.757 2.315 1.00 2.29 C ATOM 66 CZ PHE A 4 -0.703 11.950 1.064 1.00 0.47 C ATOM 0 H PHE A 4 3.571 9.409 2.285 1.00 0.36 H new ATOM 0 HA PHE A 4 3.538 10.706 -0.301 1.00 0.40 H new ATOM 0 HB2 PHE A 4 3.774 11.520 2.628 1.00 0.49 H new ATOM 0 HB3 PHE A 4 4.076 12.721 1.388 1.00 0.49 H new ATOM 0 HD1 PHE A 4 2.130 12.378 -0.692 1.00 2.44 H new ATOM 0 HD2 PHE A 4 1.623 11.634 3.472 1.00 2.39 H new ATOM 0 HE1 PHE A 4 -0.308 12.335 -0.990 1.00 2.54 H new ATOM 0 HE2 PHE A 4 -0.811 11.590 3.163 1.00 2.29 H new ATOM 0 HZ PHE A 4 -1.774 11.925 0.929 1.00 0.47 H new ATOM 76 N ASN A 5 5.831 11.721 -0.587 1.00 0.43 N ATOM 77 CA ASN A 5 7.263 12.003 -0.882 1.00 0.51 C ATOM 78 C ASN A 5 7.540 13.486 -1.125 1.00 0.72 C ATOM 79 O ASN A 5 8.414 13.826 -1.897 1.00 0.80 O ATOM 80 CB ASN A 5 7.673 11.215 -2.131 1.00 0.48 C ATOM 81 CG ASN A 5 6.953 11.791 -3.347 1.00 0.50 C ATOM 82 OD1 ASN A 5 7.110 12.946 -3.683 1.00 0.47 O ATOM 83 ND2 ASN A 5 6.157 11.020 -4.034 1.00 0.58 N ATOM 0 H ASN A 5 5.155 12.171 -1.204 1.00 0.43 H new ATOM 0 HA ASN A 5 7.841 11.702 -0.008 1.00 0.51 H new ATOM 0 HB2 ASN A 5 8.752 11.271 -2.273 1.00 0.48 H new ATOM 0 HB3 ASN A 5 7.421 10.161 -2.010 1.00 0.48 H new ATOM 0 HD21 ASN A 5 5.669 11.389 -4.850 1.00 0.58 H new ATOM 0 HD22 ASN A 5 6.022 10.048 -3.755 1.00 0.58 H new ATOM 90 N HIS A 6 6.807 14.342 -0.463 1.00 0.92 N ATOM 91 CA HIS A 6 7.040 15.798 -0.662 1.00 1.13 C ATOM 92 C HIS A 6 7.914 16.345 0.467 1.00 0.82 C ATOM 93 O HIS A 6 8.573 15.595 1.157 1.00 0.54 O ATOM 94 CB HIS A 6 5.687 16.531 -0.686 1.00 1.42 C ATOM 95 CG HIS A 6 4.632 15.728 0.023 1.00 1.34 C ATOM 96 ND1 HIS A 6 4.012 16.066 1.080 1.00 1.36 N ATOM 97 CD2 HIS A 6 4.054 14.584 -0.388 1.00 1.29 C ATOM 98 CE1 HIS A 6 3.090 15.216 1.334 1.00 1.34 C ATOM 99 NE2 HIS A 6 3.057 14.259 0.438 1.00 1.29 N ATOM 0 H HIS A 6 6.068 14.099 0.197 1.00 0.92 H new ATOM 0 HA HIS A 6 7.554 15.958 -1.610 1.00 1.13 H new ATOM 0 HB2 HIS A 6 5.788 17.507 -0.211 1.00 1.42 H new ATOM 0 HB3 HIS A 6 5.383 16.709 -1.717 1.00 1.42 H new ATOM 0 HD2 HIS A 6 4.352 14.014 -1.256 1.00 1.29 H new ATOM 0 HE1 HIS A 6 2.422 15.279 2.181 1.00 1.34 H new ATOM 0 HE2 HIS A 6 2.424 13.461 0.385 1.00 1.29 H new ATOM 107 N GLN A 7 7.909 17.634 0.633 1.00 0.93 N ATOM 108 CA GLN A 7 8.733 18.236 1.706 1.00 0.67 C ATOM 109 C GLN A 7 8.366 19.702 1.923 1.00 0.39 C ATOM 110 O GLN A 7 8.046 20.416 0.994 1.00 0.40 O ATOM 111 CB GLN A 7 10.204 18.150 1.282 1.00 0.79 C ATOM 112 CG GLN A 7 11.034 19.118 2.129 1.00 1.83 C ATOM 113 CD GLN A 7 12.468 18.601 2.232 1.00 0.95 C ATOM 114 OE1 GLN A 7 12.807 17.896 3.275 1.00 2.12 O flip ATOM 115 NE2 GLN A 7 13.290 18.831 1.367 1.00 1.51 N flip ATOM 0 H GLN A 7 7.370 18.294 0.072 1.00 0.93 H new ATOM 0 HA GLN A 7 8.557 17.697 2.637 1.00 0.67 H new ATOM 0 HB2 GLN A 7 10.572 17.132 1.408 1.00 0.79 H new ATOM 0 HB3 GLN A 7 10.304 18.396 0.225 1.00 0.79 H new ATOM 0 HG2 GLN A 7 11.025 20.111 1.680 1.00 1.83 H new ATOM 0 HG3 GLN A 7 10.598 19.214 3.123 1.00 1.83 H new ATOM 0 HE21 GLN A 7 13.029 19.382 0.549 1.00 1.51 H new ATOM 0 HE22 GLN A 7 14.241 18.473 1.459 1.00 1.51 H new ATOM 124 N SER A 8 8.416 20.111 3.158 1.00 0.40 N ATOM 125 CA SER A 8 8.083 21.516 3.499 1.00 0.41 C ATOM 126 C SER A 8 6.705 21.926 2.973 1.00 0.70 C ATOM 127 O SER A 8 5.740 21.924 3.712 1.00 1.98 O ATOM 128 CB SER A 8 9.145 22.434 2.879 1.00 0.44 C ATOM 129 OG SER A 8 8.713 23.743 3.218 1.00 0.45 O ATOM 0 H SER A 8 8.676 19.525 3.952 1.00 0.40 H new ATOM 0 HA SER A 8 8.065 21.606 4.585 1.00 0.41 H new ATOM 0 HB2 SER A 8 10.136 22.225 3.281 1.00 0.44 H new ATOM 0 HB3 SER A 8 9.205 22.301 1.799 1.00 0.44 H new ATOM 0 HG SER A 8 9.345 24.400 2.857 1.00 0.45 H new ATOM 135 N SER A 9 6.627 22.272 1.711 1.00 0.65 N ATOM 136 CA SER A 9 5.300 22.678 1.167 1.00 0.50 C ATOM 137 C SER A 9 5.188 22.483 -0.349 1.00 0.41 C ATOM 138 O SER A 9 4.402 23.149 -0.994 1.00 1.32 O ATOM 139 CB SER A 9 5.102 24.168 1.474 1.00 0.86 C ATOM 140 OG SER A 9 4.741 24.196 2.846 1.00 2.37 O ATOM 0 H SER A 9 7.404 22.290 1.051 1.00 0.65 H new ATOM 0 HA SER A 9 4.542 22.049 1.634 1.00 0.50 H new ATOM 0 HB2 SER A 9 6.013 24.737 1.290 1.00 0.86 H new ATOM 0 HB3 SER A 9 4.323 24.603 0.848 1.00 0.86 H new ATOM 0 HG SER A 9 4.706 23.280 3.194 1.00 2.37 H new ATOM 146 N GLN A 10 5.959 21.587 -0.901 1.00 1.58 N ATOM 147 CA GLN A 10 5.868 21.376 -2.367 1.00 1.45 C ATOM 148 C GLN A 10 4.653 20.481 -2.663 1.00 1.20 C ATOM 149 O GLN A 10 4.269 19.682 -1.831 1.00 1.10 O ATOM 150 CB GLN A 10 7.167 20.692 -2.856 1.00 1.42 C ATOM 151 CG GLN A 10 7.655 19.650 -1.844 1.00 1.50 C ATOM 152 CD GLN A 10 7.856 18.338 -2.585 1.00 1.90 C ATOM 153 OE1 GLN A 10 6.835 17.833 -3.206 1.00 2.40 O flip ATOM 154 NE2 GLN A 10 8.929 17.766 -2.606 1.00 1.87 N flip ATOM 0 H GLN A 10 6.635 21.003 -0.409 1.00 1.58 H new ATOM 0 HA GLN A 10 5.748 22.328 -2.884 1.00 1.45 H new ATOM 0 HB2 GLN A 10 6.990 20.213 -3.819 1.00 1.42 H new ATOM 0 HB3 GLN A 10 7.941 21.443 -3.011 1.00 1.42 H new ATOM 0 HG2 GLN A 10 8.588 19.974 -1.382 1.00 1.50 H new ATOM 0 HG3 GLN A 10 6.928 19.527 -1.042 1.00 1.50 H new ATOM 0 HE21 GLN A 10 9.730 18.166 -2.117 1.00 1.87 H new ATOM 0 HE22 GLN A 10 9.028 16.886 -3.113 1.00 1.87 H new ATOM 163 N PRO A 11 4.063 20.619 -3.837 1.00 1.13 N ATOM 164 CA PRO A 11 2.892 19.807 -4.206 1.00 0.95 C ATOM 165 C PRO A 11 3.015 18.366 -3.713 1.00 0.67 C ATOM 166 O PRO A 11 3.953 17.666 -4.045 1.00 1.07 O ATOM 167 CB PRO A 11 2.859 19.872 -5.740 1.00 0.91 C ATOM 168 CG PRO A 11 3.799 21.031 -6.168 1.00 1.14 C ATOM 169 CD PRO A 11 4.527 21.525 -4.907 1.00 1.27 C ATOM 0 HA PRO A 11 1.976 20.181 -3.750 1.00 0.95 H new ATOM 0 HB2 PRO A 11 3.190 18.928 -6.173 1.00 0.91 H new ATOM 0 HB3 PRO A 11 1.844 20.048 -6.096 1.00 0.91 H new ATOM 0 HG2 PRO A 11 4.515 20.688 -6.915 1.00 1.14 H new ATOM 0 HG3 PRO A 11 3.228 21.840 -6.623 1.00 1.14 H new ATOM 0 HD2 PRO A 11 5.609 21.476 -5.028 1.00 1.27 H new ATOM 0 HD3 PRO A 11 4.278 22.563 -4.685 1.00 1.27 H new ATOM 177 N GLN A 12 2.050 17.957 -2.927 1.00 0.22 N ATOM 178 CA GLN A 12 2.068 16.572 -2.383 1.00 0.27 C ATOM 179 C GLN A 12 2.120 15.515 -3.483 1.00 0.23 C ATOM 180 O GLN A 12 1.258 15.434 -4.335 1.00 0.45 O ATOM 181 CB GLN A 12 0.828 16.388 -1.465 1.00 0.65 C ATOM 182 CG GLN A 12 -0.361 15.740 -2.194 1.00 0.60 C ATOM 183 CD GLN A 12 -0.814 16.633 -3.350 1.00 2.67 C ATOM 184 OE1 GLN A 12 -0.379 17.758 -3.489 1.00 3.26 O ATOM 185 NE2 GLN A 12 -1.689 16.168 -4.199 1.00 3.97 N ATOM 0 H GLN A 12 1.253 18.525 -2.641 1.00 0.22 H new ATOM 0 HA GLN A 12 2.979 16.431 -1.801 1.00 0.27 H new ATOM 0 HB2 GLN A 12 1.103 15.772 -0.609 1.00 0.65 H new ATOM 0 HB3 GLN A 12 0.524 17.359 -1.074 1.00 0.65 H new ATOM 0 HG2 GLN A 12 -0.075 14.758 -2.572 1.00 0.60 H new ATOM 0 HG3 GLN A 12 -1.185 15.586 -1.498 1.00 0.60 H new ATOM 0 HE21 GLN A 12 -2.057 15.223 -4.086 1.00 3.97 H new ATOM 0 HE22 GLN A 12 -2.005 16.749 -4.976 1.00 3.97 H new ATOM 194 N THR A 13 3.173 14.744 -3.437 1.00 0.14 N ATOM 195 CA THR A 13 3.366 13.662 -4.440 1.00 0.10 C ATOM 196 C THR A 13 3.469 12.341 -3.697 1.00 0.10 C ATOM 197 O THR A 13 4.188 12.242 -2.724 1.00 0.11 O ATOM 198 CB THR A 13 4.666 13.911 -5.208 1.00 0.21 C ATOM 199 OG1 THR A 13 5.525 14.554 -4.289 1.00 0.23 O ATOM 200 CG2 THR A 13 4.452 14.942 -6.322 1.00 0.30 C ATOM 0 H THR A 13 3.914 14.820 -2.740 1.00 0.14 H new ATOM 0 HA THR A 13 2.531 13.640 -5.141 1.00 0.10 H new ATOM 0 HB THR A 13 5.036 12.973 -5.622 1.00 0.21 H new ATOM 0 HG1 THR A 13 6.304 13.985 -4.116 1.00 0.23 H new ATOM 0 HG21 THR A 13 5.390 15.103 -6.854 1.00 0.30 H new ATOM 0 HG22 THR A 13 3.698 14.574 -7.018 1.00 0.30 H new ATOM 0 HG23 THR A 13 4.116 15.883 -5.887 1.00 0.30 H new ATOM 208 N THR A 14 2.767 11.351 -4.168 1.00 0.15 N ATOM 209 CA THR A 14 2.823 10.036 -3.475 1.00 0.20 C ATOM 210 C THR A 14 3.660 9.006 -4.197 1.00 0.31 C ATOM 211 O THR A 14 3.924 9.101 -5.378 1.00 0.69 O ATOM 212 CB THR A 14 1.399 9.504 -3.340 1.00 0.30 C ATOM 213 OG1 THR A 14 0.949 9.257 -4.661 1.00 0.67 O ATOM 214 CG2 THR A 14 0.503 10.616 -2.816 1.00 0.58 C ATOM 0 H THR A 14 2.165 11.393 -4.990 1.00 0.15 H new ATOM 0 HA THR A 14 3.295 10.202 -2.507 1.00 0.20 H new ATOM 0 HB THR A 14 1.373 8.631 -2.688 1.00 0.30 H new ATOM 0 HG1 THR A 14 0.033 8.909 -4.635 1.00 0.67 H new ATOM 0 HG21 THR A 14 -0.517 10.245 -2.716 1.00 0.58 H new ATOM 0 HG22 THR A 14 0.865 10.947 -1.843 1.00 0.58 H new ATOM 0 HG23 THR A 14 0.518 11.454 -3.513 1.00 0.58 H new ATOM 222 N LYS A 15 4.056 8.036 -3.435 1.00 0.15 N ATOM 223 CA LYS A 15 4.884 6.945 -3.984 1.00 0.13 C ATOM 224 C LYS A 15 4.458 5.625 -3.371 1.00 0.17 C ATOM 225 O LYS A 15 4.309 5.518 -2.168 1.00 0.20 O ATOM 226 CB LYS A 15 6.354 7.190 -3.614 1.00 0.10 C ATOM 227 CG LYS A 15 7.234 6.513 -4.673 1.00 0.83 C ATOM 228 CD LYS A 15 8.696 6.461 -4.207 1.00 1.12 C ATOM 229 CE LYS A 15 9.372 7.805 -4.491 1.00 1.68 C ATOM 230 NZ LYS A 15 9.450 8.053 -5.959 1.00 2.97 N ATOM 0 H LYS A 15 3.837 7.953 -2.442 1.00 0.15 H new ATOM 0 HA LYS A 15 4.761 6.915 -5.067 1.00 0.13 H new ATOM 0 HB2 LYS A 15 6.563 8.259 -3.573 1.00 0.10 H new ATOM 0 HB3 LYS A 15 6.570 6.785 -2.625 1.00 0.10 H new ATOM 0 HG2 LYS A 15 6.871 5.503 -4.864 1.00 0.83 H new ATOM 0 HG3 LYS A 15 7.166 7.059 -5.614 1.00 0.83 H new ATOM 0 HD2 LYS A 15 8.741 6.238 -3.141 1.00 1.12 H new ATOM 0 HD3 LYS A 15 9.225 5.660 -4.723 1.00 1.12 H new ATOM 0 HE2 LYS A 15 8.813 8.608 -4.010 1.00 1.68 H new ATOM 0 HE3 LYS A 15 10.374 7.812 -4.062 1.00 1.68 H new ATOM 0 HZ1 LYS A 15 10.288 8.631 -6.169 1.00 2.97 H new ATOM 0 HZ2 LYS A 15 9.521 7.145 -6.461 1.00 2.97 H new ATOM 0 HZ3 LYS A 15 8.595 8.556 -6.272 1.00 2.97 H new ATOM 244 N THR A 16 4.249 4.648 -4.201 1.00 0.25 N ATOM 245 CA THR A 16 3.836 3.344 -3.662 1.00 0.30 C ATOM 246 C THR A 16 5.050 2.681 -3.029 1.00 0.25 C ATOM 247 O THR A 16 6.039 2.427 -3.688 1.00 0.24 O ATOM 248 CB THR A 16 3.318 2.497 -4.822 1.00 0.40 C ATOM 249 OG1 THR A 16 1.910 2.493 -4.680 1.00 0.47 O ATOM 250 CG2 THR A 16 3.721 1.027 -4.679 1.00 0.39 C ATOM 0 H THR A 16 4.346 4.700 -5.215 1.00 0.25 H new ATOM 0 HA THR A 16 3.054 3.454 -2.911 1.00 0.30 H new ATOM 0 HB THR A 16 3.704 2.898 -5.759 1.00 0.40 H new ATOM 0 HG1 THR A 16 1.510 1.963 -5.401 1.00 0.47 H new ATOM 0 HG21 THR A 16 3.333 0.459 -5.525 1.00 0.39 H new ATOM 0 HG22 THR A 16 4.808 0.948 -4.658 1.00 0.39 H new ATOM 0 HG23 THR A 16 3.310 0.625 -3.753 1.00 0.39 H new ATOM 258 N CYS A 17 4.955 2.429 -1.762 1.00 0.22 N ATOM 259 CA CYS A 17 6.093 1.785 -1.055 1.00 0.15 C ATOM 260 C CYS A 17 6.711 0.668 -1.893 1.00 0.20 C ATOM 261 O CYS A 17 6.019 -0.151 -2.463 1.00 0.28 O ATOM 262 CB CYS A 17 5.579 1.221 0.268 1.00 0.17 C ATOM 263 SG CYS A 17 5.332 2.405 1.617 1.00 0.33 S ATOM 0 H CYS A 17 4.142 2.639 -1.183 1.00 0.22 H new ATOM 0 HA CYS A 17 6.870 2.529 -0.879 1.00 0.15 H new ATOM 0 HB2 CYS A 17 4.630 0.719 0.078 1.00 0.17 H new ATOM 0 HB3 CYS A 17 6.280 0.459 0.608 1.00 0.17 H new ATOM 268 N SER A 18 8.015 0.662 -1.940 1.00 0.18 N ATOM 269 CA SER A 18 8.733 -0.380 -2.730 1.00 0.27 C ATOM 270 C SER A 18 8.737 -1.737 -2.019 1.00 0.22 C ATOM 271 O SER A 18 8.464 -1.820 -0.838 1.00 0.17 O ATOM 272 CB SER A 18 10.187 0.082 -2.872 1.00 0.36 C ATOM 273 OG SER A 18 10.951 -1.022 -2.411 1.00 2.44 O ATOM 0 H SER A 18 8.616 1.335 -1.465 1.00 0.18 H new ATOM 0 HA SER A 18 8.232 -0.502 -3.690 1.00 0.27 H new ATOM 0 HB2 SER A 18 10.427 0.328 -3.906 1.00 0.36 H new ATOM 0 HB3 SER A 18 10.381 0.976 -2.279 1.00 0.36 H new ATOM 0 HG SER A 18 11.905 -0.807 -2.471 1.00 2.44 H new ATOM 279 N PRO A 19 9.048 -2.791 -2.757 1.00 0.30 N ATOM 280 CA PRO A 19 9.088 -4.140 -2.179 1.00 0.32 C ATOM 281 C PRO A 19 10.058 -4.175 -1.003 1.00 0.41 C ATOM 282 O PRO A 19 11.169 -3.694 -1.104 1.00 0.76 O ATOM 283 CB PRO A 19 9.611 -5.042 -3.312 1.00 0.35 C ATOM 284 CG PRO A 19 9.829 -4.151 -4.560 1.00 0.44 C ATOM 285 CD PRO A 19 9.377 -2.728 -4.199 1.00 0.39 C ATOM 0 HA PRO A 19 8.113 -4.459 -1.811 1.00 0.32 H new ATOM 0 HB2 PRO A 19 10.544 -5.523 -3.018 1.00 0.35 H new ATOM 0 HB3 PRO A 19 8.897 -5.836 -3.529 1.00 0.35 H new ATOM 0 HG2 PRO A 19 10.878 -4.156 -4.856 1.00 0.44 H new ATOM 0 HG3 PRO A 19 9.257 -4.531 -5.407 1.00 0.44 H new ATOM 0 HD2 PRO A 19 10.166 -2.001 -4.394 1.00 0.39 H new ATOM 0 HD3 PRO A 19 8.512 -2.426 -4.789 1.00 0.39 H new ATOM 293 N GLY A 20 9.619 -4.738 0.088 1.00 0.25 N ATOM 294 CA GLY A 20 10.504 -4.809 1.285 1.00 0.24 C ATOM 295 C GLY A 20 10.022 -3.802 2.327 1.00 0.17 C ATOM 296 O GLY A 20 9.929 -4.113 3.498 1.00 0.34 O ATOM 0 H GLY A 20 8.693 -5.149 0.203 1.00 0.25 H new ATOM 0 HA2 GLY A 20 10.491 -5.816 1.702 1.00 0.24 H new ATOM 0 HA3 GLY A 20 11.535 -4.594 1.003 1.00 0.24 H new ATOM 300 N GLU A 21 9.727 -2.609 1.880 1.00 0.13 N ATOM 301 CA GLU A 21 9.248 -1.579 2.835 1.00 0.38 C ATOM 302 C GLU A 21 7.938 -2.031 3.479 1.00 0.82 C ATOM 303 O GLU A 21 7.065 -2.538 2.803 1.00 1.42 O ATOM 304 CB GLU A 21 8.988 -0.285 2.059 1.00 0.66 C ATOM 305 CG GLU A 21 9.865 0.833 2.629 1.00 0.38 C ATOM 306 CD GLU A 21 11.336 0.481 2.402 1.00 0.39 C ATOM 307 OE1 GLU A 21 11.744 0.574 1.256 1.00 2.36 O ATOM 308 OE2 GLU A 21 11.968 0.137 3.386 1.00 1.92 O ATOM 0 H GLU A 21 9.797 -2.310 0.907 1.00 0.13 H new ATOM 0 HA GLU A 21 9.998 -1.425 3.611 1.00 0.38 H new ATOM 0 HB2 GLU A 21 9.208 -0.431 1.001 1.00 0.66 H new ATOM 0 HB3 GLU A 21 7.936 -0.010 2.131 1.00 0.66 H new ATOM 0 HG2 GLU A 21 9.627 1.781 2.146 1.00 0.38 H new ATOM 0 HG3 GLU A 21 9.669 0.959 3.694 1.00 0.38 H new ATOM 315 N SER A 22 7.829 -1.838 4.767 1.00 0.73 N ATOM 316 CA SER A 22 6.583 -2.252 5.470 1.00 1.10 C ATOM 317 C SER A 22 6.026 -1.113 6.318 1.00 0.86 C ATOM 318 O SER A 22 5.207 -1.332 7.189 1.00 1.02 O ATOM 319 CB SER A 22 6.929 -3.425 6.394 1.00 1.56 C ATOM 320 OG SER A 22 7.896 -4.165 5.665 1.00 0.90 O ATOM 0 H SER A 22 8.544 -1.414 5.358 1.00 0.73 H new ATOM 0 HA SER A 22 5.832 -2.531 4.731 1.00 1.10 H new ATOM 0 HB2 SER A 22 7.328 -3.078 7.347 1.00 1.56 H new ATOM 0 HB3 SER A 22 6.050 -4.029 6.618 1.00 1.56 H new ATOM 0 HG SER A 22 8.177 -4.943 6.191 1.00 0.90 H new ATOM 326 N SER A 23 6.478 0.082 6.056 1.00 0.53 N ATOM 327 CA SER A 23 5.973 1.232 6.849 1.00 0.36 C ATOM 328 C SER A 23 6.290 2.560 6.183 1.00 0.29 C ATOM 329 O SER A 23 7.066 2.634 5.253 1.00 0.33 O ATOM 330 CB SER A 23 6.669 1.219 8.210 1.00 0.50 C ATOM 331 OG SER A 23 6.525 2.547 8.690 1.00 0.94 O ATOM 0 H SER A 23 7.165 0.308 5.337 1.00 0.53 H new ATOM 0 HA SER A 23 4.891 1.133 6.937 1.00 0.36 H new ATOM 0 HB2 SER A 23 6.207 0.499 8.886 1.00 0.50 H new ATOM 0 HB3 SER A 23 7.719 0.941 8.117 1.00 0.50 H new ATOM 0 HG SER A 23 6.648 2.559 9.662 1.00 0.94 H new ATOM 337 N CYS A 24 5.675 3.583 6.696 1.00 0.23 N ATOM 338 CA CYS A 24 5.897 4.945 6.144 1.00 0.21 C ATOM 339 C CYS A 24 6.765 5.711 7.140 1.00 0.15 C ATOM 340 O CYS A 24 6.777 5.375 8.308 1.00 0.15 O ATOM 341 CB CYS A 24 4.535 5.646 6.008 1.00 0.25 C ATOM 342 SG CYS A 24 3.735 5.785 4.373 1.00 0.06 S ATOM 0 H CYS A 24 5.023 3.535 7.479 1.00 0.23 H new ATOM 0 HA CYS A 24 6.383 4.902 5.169 1.00 0.21 H new ATOM 0 HB2 CYS A 24 3.838 5.128 6.666 1.00 0.25 H new ATOM 0 HB3 CYS A 24 4.651 6.657 6.398 1.00 0.25 H new ATOM 347 N TYR A 25 7.474 6.714 6.683 1.00 0.18 N ATOM 348 CA TYR A 25 8.332 7.475 7.638 1.00 0.17 C ATOM 349 C TYR A 25 8.239 8.979 7.469 1.00 0.17 C ATOM 350 O TYR A 25 8.216 9.499 6.368 1.00 0.17 O ATOM 351 CB TYR A 25 9.794 7.057 7.442 1.00 0.20 C ATOM 352 CG TYR A 25 10.430 7.831 6.281 1.00 0.25 C ATOM 353 CD1 TYR A 25 10.927 9.108 6.472 1.00 0.28 C ATOM 354 CD2 TYR A 25 10.547 7.250 5.037 1.00 0.28 C ATOM 355 CE1 TYR A 25 11.532 9.787 5.432 1.00 0.33 C ATOM 356 CE2 TYR A 25 11.149 7.929 3.998 1.00 0.33 C ATOM 357 CZ TYR A 25 11.647 9.203 4.187 1.00 0.35 C ATOM 358 OH TYR A 25 12.249 9.882 3.145 1.00 0.41 O ATOM 0 H TYR A 25 7.496 7.032 5.714 1.00 0.18 H new ATOM 0 HA TYR A 25 7.971 7.237 8.638 1.00 0.17 H new ATOM 0 HB2 TYR A 25 10.355 7.240 8.358 1.00 0.20 H new ATOM 0 HB3 TYR A 25 9.848 5.986 7.244 1.00 0.20 H new ATOM 0 HD1 TYR A 25 10.841 9.577 7.441 1.00 0.28 H new ATOM 0 HD2 TYR A 25 10.164 6.254 4.874 1.00 0.28 H new ATOM 0 HE1 TYR A 25 11.918 10.783 5.595 1.00 0.33 H new ATOM 0 HE2 TYR A 25 11.232 7.460 3.029 1.00 0.33 H new ATOM 0 HH TYR A 25 11.560 10.272 2.567 1.00 0.41 H new ATOM 368 N HIS A 26 8.187 9.635 8.597 1.00 0.17 N ATOM 369 CA HIS A 26 8.099 11.112 8.610 1.00 0.16 C ATOM 370 C HIS A 26 9.300 11.663 9.368 1.00 0.18 C ATOM 371 O HIS A 26 9.476 11.386 10.538 1.00 0.30 O ATOM 372 CB HIS A 26 6.823 11.533 9.358 1.00 0.18 C ATOM 373 CG HIS A 26 6.712 13.063 9.351 1.00 0.21 C ATOM 374 ND1 HIS A 26 6.030 13.756 10.168 1.00 0.28 N ATOM 375 CD2 HIS A 26 7.312 13.987 8.521 1.00 0.19 C ATOM 376 CE1 HIS A 26 6.162 15.007 9.918 1.00 0.29 C ATOM 377 NE2 HIS A 26 6.959 15.228 8.888 1.00 0.24 N ATOM 0 H HIS A 26 8.202 9.199 9.519 1.00 0.17 H new ATOM 0 HA HIS A 26 8.080 11.492 7.589 1.00 0.16 H new ATOM 0 HB2 HIS A 26 5.947 11.091 8.883 1.00 0.18 H new ATOM 0 HB3 HIS A 26 6.850 11.164 10.383 1.00 0.18 H new ATOM 0 HD1 HIS A 26 5.457 13.371 10.919 1.00 0.28 H new ATOM 0 HD2 HIS A 26 7.969 13.747 7.698 1.00 0.19 H new ATOM 0 HE1 HIS A 26 5.678 15.789 10.484 1.00 0.29 H new ATOM 385 N LYS A 27 10.101 12.424 8.684 1.00 0.15 N ATOM 386 CA LYS A 27 11.303 13.010 9.328 1.00 0.14 C ATOM 387 C LYS A 27 11.138 14.527 9.468 1.00 0.14 C ATOM 388 O LYS A 27 11.184 15.236 8.487 1.00 0.24 O ATOM 389 CB LYS A 27 12.479 12.704 8.396 1.00 0.20 C ATOM 390 CG LYS A 27 13.805 12.859 9.142 1.00 0.30 C ATOM 391 CD LYS A 27 14.952 12.675 8.138 1.00 0.48 C ATOM 392 CE LYS A 27 16.262 13.171 8.746 1.00 0.51 C ATOM 393 NZ LYS A 27 17.334 13.185 7.713 1.00 0.72 N ATOM 0 H LYS A 27 9.974 12.667 7.701 1.00 0.15 H new ATOM 0 HA LYS A 27 11.460 12.596 10.324 1.00 0.14 H new ATOM 0 HB2 LYS A 27 12.389 11.689 8.008 1.00 0.20 H new ATOM 0 HB3 LYS A 27 12.456 13.376 7.538 1.00 0.20 H new ATOM 0 HG2 LYS A 27 13.864 13.842 9.609 1.00 0.30 H new ATOM 0 HG3 LYS A 27 13.879 12.121 9.941 1.00 0.30 H new ATOM 0 HD2 LYS A 27 15.043 11.623 7.866 1.00 0.48 H new ATOM 0 HD3 LYS A 27 14.736 13.224 7.222 1.00 0.48 H new ATOM 0 HE2 LYS A 27 16.126 14.173 9.154 1.00 0.51 H new ATOM 0 HE3 LYS A 27 16.554 12.526 9.575 1.00 0.51 H new ATOM 0 HZ1 LYS A 27 18.221 13.524 8.138 1.00 0.72 H new ATOM 0 HZ2 LYS A 27 17.473 12.223 7.344 1.00 0.72 H new ATOM 0 HZ3 LYS A 27 17.058 13.818 6.935 1.00 0.72 H new ATOM 407 N GLN A 28 10.956 14.994 10.684 1.00 0.08 N ATOM 408 CA GLN A 28 10.784 16.459 10.897 1.00 0.09 C ATOM 409 C GLN A 28 11.880 17.035 11.792 1.00 0.11 C ATOM 410 O GLN A 28 12.242 16.443 12.790 1.00 0.18 O ATOM 411 CB GLN A 28 9.427 16.660 11.576 1.00 0.20 C ATOM 412 CG GLN A 28 9.181 18.151 11.765 1.00 0.17 C ATOM 413 CD GLN A 28 9.190 18.480 13.259 1.00 2.05 C ATOM 414 OE1 GLN A 28 10.057 18.053 13.994 1.00 3.99 O ATOM 415 NE2 GLN A 28 8.242 19.232 13.748 1.00 2.07 N ATOM 0 H GLN A 28 10.920 14.424 11.529 1.00 0.08 H new ATOM 0 HA GLN A 28 10.842 16.973 9.937 1.00 0.09 H new ATOM 0 HB2 GLN A 28 8.634 16.222 10.969 1.00 0.20 H new ATOM 0 HB3 GLN A 28 9.409 16.151 12.540 1.00 0.20 H new ATOM 0 HG2 GLN A 28 9.950 18.726 11.250 1.00 0.17 H new ATOM 0 HG3 GLN A 28 8.224 18.432 11.325 1.00 0.17 H new ATOM 0 HE21 GLN A 28 7.511 19.594 13.136 1.00 2.07 H new ATOM 0 HE22 GLN A 28 8.232 19.458 14.743 1.00 2.07 H new ATOM 424 N TRP A 29 12.384 18.190 11.415 1.00 0.08 N ATOM 425 CA TRP A 29 13.460 18.826 12.229 1.00 0.15 C ATOM 426 C TRP A 29 13.775 20.238 11.738 1.00 0.08 C ATOM 427 O TRP A 29 13.577 20.554 10.586 1.00 0.37 O ATOM 428 CB TRP A 29 14.714 17.964 12.112 1.00 0.25 C ATOM 429 CG TRP A 29 15.438 18.238 10.791 1.00 0.30 C ATOM 430 CD1 TRP A 29 16.411 19.134 10.646 1.00 0.38 C ATOM 431 CD2 TRP A 29 15.272 17.569 9.655 1.00 0.39 C ATOM 432 NE1 TRP A 29 16.826 18.967 9.398 1.00 0.48 N ATOM 433 CE2 TRP A 29 16.173 18.015 8.707 1.00 0.52 C ATOM 434 CE3 TRP A 29 14.370 16.590 9.324 1.00 0.44 C ATOM 435 CZ2 TRP A 29 16.174 17.481 7.444 1.00 0.71 C ATOM 436 CZ3 TRP A 29 14.368 16.060 8.064 1.00 0.66 C ATOM 437 CH2 TRP A 29 15.270 16.504 7.116 1.00 0.79 C ATOM 0 H TRP A 29 12.097 18.711 10.587 1.00 0.08 H new ATOM 0 HA TRP A 29 13.124 18.899 13.263 1.00 0.15 H new ATOM 0 HB2 TRP A 29 15.382 18.170 12.948 1.00 0.25 H new ATOM 0 HB3 TRP A 29 14.444 16.910 12.172 1.00 0.25 H new ATOM 0 HD1 TRP A 29 16.779 19.837 11.378 1.00 0.38 H new ATOM 0 HE1 TRP A 29 17.583 19.518 8.993 1.00 0.48 H new ATOM 0 HE3 TRP A 29 13.661 16.238 10.059 1.00 0.44 H new ATOM 0 HZ2 TRP A 29 16.885 17.829 6.710 1.00 0.71 H new ATOM 0 HZ3 TRP A 29 13.657 15.289 7.808 1.00 0.66 H new ATOM 0 HH2 TRP A 29 15.263 16.083 6.121 1.00 0.79 H new ATOM 448 N SER A 30 14.275 21.059 12.628 1.00 0.55 N ATOM 449 CA SER A 30 14.608 22.458 12.233 1.00 0.54 C ATOM 450 C SER A 30 16.077 22.609 11.844 1.00 0.52 C ATOM 451 O SER A 30 16.940 21.951 12.391 1.00 0.64 O ATOM 452 CB SER A 30 14.324 23.371 13.432 1.00 0.73 C ATOM 453 OG SER A 30 14.514 24.682 12.922 1.00 0.47 O ATOM 0 H SER A 30 14.465 20.822 13.602 1.00 0.55 H new ATOM 0 HA SER A 30 14.003 22.725 11.367 1.00 0.54 H new ATOM 0 HB2 SER A 30 13.310 23.232 13.807 1.00 0.73 H new ATOM 0 HB3 SER A 30 15.001 23.163 14.260 1.00 0.73 H new ATOM 0 HG SER A 30 14.349 25.337 13.632 1.00 0.47 H new ATOM 459 N ASP A 31 16.329 23.495 10.912 1.00 0.40 N ATOM 460 CA ASP A 31 17.732 23.717 10.462 1.00 0.45 C ATOM 461 C ASP A 31 18.024 25.204 10.252 1.00 0.40 C ATOM 462 O ASP A 31 17.444 26.054 10.899 1.00 0.38 O ATOM 463 CB ASP A 31 17.927 22.988 9.129 1.00 0.41 C ATOM 464 CG ASP A 31 19.380 22.525 9.011 1.00 0.56 C ATOM 465 OD1 ASP A 31 19.699 21.564 9.692 1.00 0.95 O ATOM 466 OD2 ASP A 31 20.090 23.159 8.247 1.00 1.88 O ATOM 0 H ASP A 31 15.626 24.070 10.447 1.00 0.40 H new ATOM 0 HA ASP A 31 18.409 23.340 11.228 1.00 0.45 H new ATOM 0 HB2 ASP A 31 17.255 22.132 9.068 1.00 0.41 H new ATOM 0 HB3 ASP A 31 17.676 23.650 8.300 1.00 0.41 H new ATOM 471 N PHE A 32 18.918 25.487 9.341 1.00 0.45 N ATOM 472 CA PHE A 32 19.270 26.907 9.067 1.00 0.45 C ATOM 473 C PHE A 32 18.132 27.642 8.363 1.00 0.37 C ATOM 474 O PHE A 32 18.057 28.854 8.408 1.00 0.59 O ATOM 475 CB PHE A 32 20.507 26.930 8.158 1.00 0.49 C ATOM 476 CG PHE A 32 20.067 27.095 6.699 1.00 0.35 C ATOM 477 CD1 PHE A 32 19.264 26.144 6.095 1.00 0.81 C ATOM 478 CD2 PHE A 32 20.476 28.194 5.962 1.00 0.49 C ATOM 479 CE1 PHE A 32 18.876 26.289 4.778 1.00 1.14 C ATOM 480 CE2 PHE A 32 20.087 28.338 4.645 1.00 0.38 C ATOM 481 CZ PHE A 32 19.287 27.385 4.054 1.00 0.82 C ATOM 0 H PHE A 32 19.417 24.798 8.778 1.00 0.45 H new ATOM 0 HA PHE A 32 19.462 27.407 10.016 1.00 0.45 H new ATOM 0 HB2 PHE A 32 21.167 27.749 8.445 1.00 0.49 H new ATOM 0 HB3 PHE A 32 21.075 26.007 8.275 1.00 0.49 H new ATOM 0 HD1 PHE A 32 18.938 25.282 6.658 1.00 0.81 H new ATOM 0 HD2 PHE A 32 21.104 28.944 6.421 1.00 0.49 H new ATOM 0 HE1 PHE A 32 18.249 25.541 4.315 1.00 1.14 H new ATOM 0 HE2 PHE A 32 20.410 29.198 4.078 1.00 0.38 H new ATOM 0 HZ PHE A 32 18.983 27.498 3.024 1.00 0.82 H new ATOM 491 N ARG A 33 17.270 26.900 7.723 1.00 0.35 N ATOM 492 CA ARG A 33 16.137 27.546 7.015 1.00 0.55 C ATOM 493 C ARG A 33 14.903 27.569 7.914 1.00 0.67 C ATOM 494 O ARG A 33 14.043 28.415 7.768 1.00 0.98 O ATOM 495 CB ARG A 33 15.853 26.729 5.737 1.00 0.66 C ATOM 496 CG ARG A 33 14.342 26.528 5.541 1.00 2.47 C ATOM 497 CD ARG A 33 14.090 25.933 4.156 1.00 2.44 C ATOM 498 NE ARG A 33 15.368 25.402 3.609 1.00 1.08 N ATOM 499 CZ ARG A 33 15.381 24.221 3.055 1.00 1.81 C ATOM 500 NH1 ARG A 33 14.779 23.234 3.658 1.00 2.53 N ATOM 501 NH2 ARG A 33 15.990 24.070 1.911 1.00 1.85 N ATOM 0 H ARG A 33 17.303 25.882 7.662 1.00 0.35 H new ATOM 0 HA ARG A 33 16.385 28.576 6.757 1.00 0.55 H new ATOM 0 HB2 ARG A 33 16.271 27.243 4.871 1.00 0.66 H new ATOM 0 HB3 ARG A 33 16.348 25.760 5.802 1.00 0.66 H new ATOM 0 HG2 ARG A 33 13.948 25.866 6.312 1.00 2.47 H new ATOM 0 HG3 ARG A 33 13.820 27.480 5.642 1.00 2.47 H new ATOM 0 HD2 ARG A 33 13.349 25.136 4.219 1.00 2.44 H new ATOM 0 HD3 ARG A 33 13.684 26.694 3.489 1.00 2.44 H new ATOM 0 HE ARG A 33 16.223 25.955 3.667 1.00 1.08 H new ATOM 0 HH11 ARG A 33 14.308 23.392 4.549 1.00 2.53 H new ATOM 0 HH12 ARG A 33 14.779 22.304 3.239 1.00 2.53 H new ATOM 0 HH21 ARG A 33 16.445 24.867 1.466 1.00 1.85 H new ATOM 0 HH22 ARG A 33 16.011 23.155 1.462 1.00 1.85 H new ATOM 515 N GLY A 34 14.846 26.632 8.823 1.00 0.59 N ATOM 516 CA GLY A 34 13.680 26.567 9.750 1.00 0.88 C ATOM 517 C GLY A 34 13.126 25.142 9.801 1.00 0.69 C ATOM 518 O GLY A 34 13.841 24.188 9.573 1.00 1.56 O ATOM 0 H GLY A 34 15.554 25.911 8.963 1.00 0.59 H new ATOM 0 HA2 GLY A 34 13.981 26.884 10.748 1.00 0.88 H new ATOM 0 HA3 GLY A 34 12.903 27.256 9.418 1.00 0.88 H new ATOM 522 N THR A 35 11.856 25.030 10.086 1.00 1.21 N ATOM 523 CA THR A 35 11.236 23.680 10.158 1.00 0.92 C ATOM 524 C THR A 35 11.324 22.940 8.819 1.00 0.73 C ATOM 525 O THR A 35 10.805 23.393 7.818 1.00 0.95 O ATOM 526 CB THR A 35 9.765 23.850 10.549 1.00 1.10 C ATOM 527 OG1 THR A 35 9.769 24.779 11.618 1.00 1.30 O ATOM 528 CG2 THR A 35 9.209 22.561 11.168 1.00 0.99 C ATOM 0 H THR A 35 11.226 25.811 10.271 1.00 1.21 H new ATOM 0 HA THR A 35 11.775 23.086 10.897 1.00 0.92 H new ATOM 0 HB THR A 35 9.182 24.136 9.673 1.00 1.10 H new ATOM 0 HG1 THR A 35 8.849 24.936 11.918 1.00 1.30 H new ATOM 0 HG21 THR A 35 8.163 22.708 11.437 1.00 0.99 H new ATOM 0 HG22 THR A 35 9.287 21.748 10.446 1.00 0.99 H new ATOM 0 HG23 THR A 35 9.781 22.310 12.061 1.00 0.99 H new ATOM 536 N ILE A 36 11.986 21.810 8.846 1.00 0.59 N ATOM 537 CA ILE A 36 12.143 20.990 7.607 1.00 0.55 C ATOM 538 C ILE A 36 11.421 19.654 7.780 1.00 0.42 C ATOM 539 O ILE A 36 11.396 19.111 8.867 1.00 0.52 O ATOM 540 CB ILE A 36 13.640 20.746 7.394 1.00 0.47 C ATOM 541 CG1 ILE A 36 14.174 21.785 6.411 1.00 0.67 C ATOM 542 CG2 ILE A 36 13.866 19.337 6.807 1.00 0.56 C ATOM 543 CD1 ILE A 36 15.692 21.645 6.286 1.00 0.67 C ATOM 0 H ILE A 36 12.427 21.419 9.679 1.00 0.59 H new ATOM 0 HA ILE A 36 11.716 21.508 6.748 1.00 0.55 H new ATOM 0 HB ILE A 36 14.159 20.825 8.349 1.00 0.47 H new ATOM 0 HG12 ILE A 36 13.705 21.652 5.436 1.00 0.67 H new ATOM 0 HG13 ILE A 36 13.919 22.788 6.753 1.00 0.67 H new ATOM 0 HG21 ILE A 36 14.933 19.172 6.659 1.00 0.56 H new ATOM 0 HG22 ILE A 36 13.475 18.589 7.496 1.00 0.56 H new ATOM 0 HG23 ILE A 36 13.350 19.254 5.851 1.00 0.56 H new ATOM 0 HD11 ILE A 36 16.069 22.388 5.584 1.00 0.67 H new ATOM 0 HD12 ILE A 36 16.153 21.800 7.261 1.00 0.67 H new ATOM 0 HD13 ILE A 36 15.937 20.646 5.924 1.00 0.67 H new ATOM 555 N ILE A 37 10.857 19.140 6.709 1.00 0.20 N ATOM 556 CA ILE A 37 10.141 17.838 6.829 1.00 0.08 C ATOM 557 C ILE A 37 10.379 16.897 5.653 1.00 0.09 C ATOM 558 O ILE A 37 9.911 17.138 4.559 1.00 0.19 O ATOM 559 CB ILE A 37 8.631 18.104 6.889 1.00 0.17 C ATOM 560 CG1 ILE A 37 8.229 18.573 8.284 1.00 0.26 C ATOM 561 CG2 ILE A 37 7.889 16.784 6.595 1.00 0.16 C ATOM 562 CD1 ILE A 37 7.016 19.499 8.163 1.00 0.36 C ATOM 0 H ILE A 37 10.863 19.559 5.779 1.00 0.20 H new ATOM 0 HA ILE A 37 10.527 17.361 7.730 1.00 0.08 H new ATOM 0 HB ILE A 37 8.376 18.873 6.160 1.00 0.17 H new ATOM 0 HG12 ILE A 37 7.989 17.717 8.915 1.00 0.26 H new ATOM 0 HG13 ILE A 37 9.058 19.097 8.759 1.00 0.26 H new ATOM 0 HG21 ILE A 37 6.813 16.955 6.634 1.00 0.16 H new ATOM 0 HG22 ILE A 37 8.164 16.425 5.603 1.00 0.16 H new ATOM 0 HG23 ILE A 37 8.165 16.038 7.340 1.00 0.16 H new ATOM 0 HD11 ILE A 37 6.719 19.841 9.154 1.00 0.36 H new ATOM 0 HD12 ILE A 37 7.275 20.359 7.545 1.00 0.36 H new ATOM 0 HD13 ILE A 37 6.189 18.957 7.703 1.00 0.36 H new ATOM 574 N GLU A 38 11.105 15.842 5.907 1.00 0.19 N ATOM 575 CA GLU A 38 11.377 14.863 4.825 1.00 0.22 C ATOM 576 C GLU A 38 10.373 13.735 5.017 1.00 0.15 C ATOM 577 O GLU A 38 9.921 13.512 6.125 1.00 0.18 O ATOM 578 CB GLU A 38 12.799 14.298 4.965 1.00 0.28 C ATOM 579 CG GLU A 38 13.633 14.654 3.732 1.00 0.35 C ATOM 580 CD GLU A 38 12.986 14.066 2.476 1.00 0.56 C ATOM 581 OE1 GLU A 38 12.231 13.123 2.646 1.00 1.15 O ATOM 582 OE2 GLU A 38 13.287 14.591 1.416 1.00 0.67 O ATOM 0 H GLU A 38 11.518 15.619 6.813 1.00 0.19 H new ATOM 0 HA GLU A 38 11.291 15.329 3.843 1.00 0.22 H new ATOM 0 HB2 GLU A 38 13.271 14.700 5.861 1.00 0.28 H new ATOM 0 HB3 GLU A 38 12.758 13.215 5.085 1.00 0.28 H new ATOM 0 HG2 GLU A 38 13.713 15.737 3.637 1.00 0.35 H new ATOM 0 HG3 GLU A 38 14.646 14.268 3.844 1.00 0.35 H new ATOM 589 N ARG A 39 10.033 13.041 3.979 1.00 0.27 N ATOM 590 CA ARG A 39 9.050 11.944 4.163 1.00 0.20 C ATOM 591 C ARG A 39 9.225 10.848 3.103 1.00 0.21 C ATOM 592 O ARG A 39 9.980 11.011 2.164 1.00 0.24 O ATOM 593 CB ARG A 39 7.653 12.578 4.039 1.00 0.30 C ATOM 594 CG ARG A 39 7.728 13.787 3.088 1.00 0.43 C ATOM 595 CD ARG A 39 6.316 14.302 2.790 1.00 0.55 C ATOM 596 NE ARG A 39 5.885 15.223 3.891 1.00 0.51 N ATOM 597 CZ ARG A 39 5.833 16.528 3.711 1.00 0.49 C ATOM 598 NH1 ARG A 39 5.898 17.037 2.508 1.00 1.63 N ATOM 599 NH2 ARG A 39 5.696 17.288 4.761 1.00 2.06 N ATOM 0 H ARG A 39 10.381 13.177 3.030 1.00 0.27 H new ATOM 0 HA ARG A 39 9.193 11.470 5.134 1.00 0.20 H new ATOM 0 HB2 ARG A 39 6.940 11.845 3.660 1.00 0.30 H new ATOM 0 HB3 ARG A 39 7.295 12.893 5.019 1.00 0.30 H new ATOM 0 HG2 ARG A 39 8.326 14.579 3.539 1.00 0.43 H new ATOM 0 HG3 ARG A 39 8.224 13.501 2.160 1.00 0.43 H new ATOM 0 HD2 ARG A 39 6.301 14.826 1.834 1.00 0.55 H new ATOM 0 HD3 ARG A 39 5.621 13.466 2.706 1.00 0.55 H new ATOM 0 HE ARG A 39 5.627 14.833 4.797 1.00 0.51 H new ATOM 0 HH11 ARG A 39 5.990 16.423 1.699 1.00 1.63 H new ATOM 0 HH12 ARG A 39 5.857 18.048 2.379 1.00 1.63 H new ATOM 0 HH21 ARG A 39 5.632 16.869 5.689 1.00 2.06 H new ATOM 0 HH22 ARG A 39 5.653 18.302 4.655 1.00 2.06 H new ATOM 613 N GLY A 40 8.525 9.751 3.274 1.00 0.18 N ATOM 614 CA GLY A 40 8.645 8.634 2.279 1.00 0.19 C ATOM 615 C GLY A 40 8.517 7.270 2.970 1.00 0.21 C ATOM 616 O GLY A 40 8.132 7.196 4.118 1.00 0.24 O ATOM 0 H GLY A 40 7.883 9.580 4.048 1.00 0.18 H new ATOM 0 HA2 GLY A 40 7.871 8.735 1.518 1.00 0.19 H new ATOM 0 HA3 GLY A 40 9.605 8.699 1.768 1.00 0.19 H new ATOM 620 N CYS A 41 8.816 6.216 2.240 1.00 0.19 N ATOM 621 CA CYS A 41 8.723 4.844 2.837 1.00 0.20 C ATOM 622 C CYS A 41 10.115 4.253 3.073 1.00 0.20 C ATOM 623 O CYS A 41 10.974 4.344 2.218 1.00 0.34 O ATOM 624 CB CYS A 41 7.967 3.922 1.860 1.00 0.25 C ATOM 625 SG CYS A 41 7.118 2.482 2.565 1.00 0.41 S ATOM 0 H CYS A 41 9.117 6.248 1.266 1.00 0.19 H new ATOM 0 HA CYS A 41 8.200 4.919 3.791 1.00 0.20 H new ATOM 0 HB2 CYS A 41 7.228 4.524 1.331 1.00 0.25 H new ATOM 0 HB3 CYS A 41 8.678 3.564 1.116 1.00 0.25 H new ATOM 630 N GLY A 42 10.312 3.659 4.231 1.00 0.15 N ATOM 631 CA GLY A 42 11.648 3.055 4.537 1.00 0.12 C ATOM 632 C GLY A 42 12.383 3.846 5.628 1.00 0.11 C ATOM 633 O GLY A 42 13.445 4.383 5.386 1.00 0.11 O ATOM 0 H GLY A 42 9.613 3.568 4.968 1.00 0.15 H new ATOM 0 HA2 GLY A 42 11.517 2.022 4.860 1.00 0.12 H new ATOM 0 HA3 GLY A 42 12.254 3.031 3.632 1.00 0.12 H new ATOM 637 N CYS A 43 11.796 3.875 6.803 1.00 0.11 N ATOM 638 CA CYS A 43 12.400 4.610 7.961 1.00 0.11 C ATOM 639 C CYS A 43 13.941 4.716 7.859 1.00 0.17 C ATOM 640 O CYS A 43 14.652 3.819 8.264 1.00 0.22 O ATOM 641 CB CYS A 43 12.028 3.818 9.231 1.00 0.09 C ATOM 642 SG CYS A 43 11.109 4.698 10.519 1.00 1.71 S ATOM 0 H CYS A 43 10.911 3.413 7.011 1.00 0.11 H new ATOM 0 HA CYS A 43 12.017 5.630 7.977 1.00 0.11 H new ATOM 0 HB2 CYS A 43 11.439 2.952 8.928 1.00 0.09 H new ATOM 0 HB3 CYS A 43 12.949 3.438 9.673 1.00 0.09 H new ATOM 647 N PRO A 44 14.440 5.805 7.291 1.00 0.21 N ATOM 648 CA PRO A 44 15.895 5.991 7.154 1.00 0.28 C ATOM 649 C PRO A 44 16.521 6.400 8.489 1.00 0.36 C ATOM 650 O PRO A 44 15.822 6.761 9.416 1.00 0.62 O ATOM 651 CB PRO A 44 16.043 7.148 6.150 1.00 0.32 C ATOM 652 CG PRO A 44 14.634 7.750 5.916 1.00 0.28 C ATOM 653 CD PRO A 44 13.631 6.903 6.710 1.00 0.21 C ATOM 0 HA PRO A 44 16.390 5.075 6.833 1.00 0.28 H new ATOM 0 HB2 PRO A 44 16.724 7.906 6.537 1.00 0.32 H new ATOM 0 HB3 PRO A 44 16.466 6.789 5.212 1.00 0.32 H new ATOM 0 HG2 PRO A 44 14.602 8.789 6.244 1.00 0.28 H new ATOM 0 HG3 PRO A 44 14.386 7.743 4.855 1.00 0.28 H new ATOM 0 HD2 PRO A 44 13.145 7.491 7.489 1.00 0.21 H new ATOM 0 HD3 PRO A 44 12.843 6.515 6.065 1.00 0.21 H new ATOM 661 N THR A 45 17.823 6.337 8.564 1.00 0.16 N ATOM 662 CA THR A 45 18.496 6.722 9.834 1.00 0.21 C ATOM 663 C THR A 45 18.503 8.239 9.986 1.00 0.26 C ATOM 664 O THR A 45 18.423 8.959 9.010 1.00 0.27 O ATOM 665 CB THR A 45 19.939 6.215 9.789 1.00 0.27 C ATOM 666 OG1 THR A 45 20.020 5.426 8.616 1.00 0.23 O ATOM 667 CG2 THR A 45 20.208 5.232 10.935 1.00 0.31 C ATOM 0 H THR A 45 18.442 6.039 7.810 1.00 0.16 H new ATOM 0 HA THR A 45 17.962 6.286 10.678 1.00 0.21 H new ATOM 0 HB THR A 45 20.629 7.057 9.839 1.00 0.27 H new ATOM 0 HG1 THR A 45 20.928 5.068 8.524 1.00 0.23 H new ATOM 0 HG21 THR A 45 21.240 4.885 10.882 1.00 0.31 H new ATOM 0 HG22 THR A 45 20.041 5.731 11.889 1.00 0.31 H new ATOM 0 HG23 THR A 45 19.534 4.380 10.849 1.00 0.31 H new ATOM 675 N VAL A 46 18.603 8.699 11.206 1.00 0.29 N ATOM 676 CA VAL A 46 18.613 10.167 11.432 1.00 0.36 C ATOM 677 C VAL A 46 19.554 10.565 12.563 1.00 0.45 C ATOM 678 O VAL A 46 20.429 9.816 12.948 1.00 0.57 O ATOM 679 CB VAL A 46 17.194 10.586 11.817 1.00 0.44 C ATOM 680 CG1 VAL A 46 16.214 10.033 10.783 1.00 0.42 C ATOM 681 CG2 VAL A 46 16.858 10.005 13.193 1.00 0.48 C ATOM 0 H VAL A 46 18.677 8.125 12.046 1.00 0.29 H new ATOM 0 HA VAL A 46 18.957 10.657 10.521 1.00 0.36 H new ATOM 0 HB VAL A 46 17.122 11.673 11.849 1.00 0.44 H new ATOM 0 HG11 VAL A 46 15.199 10.327 11.050 1.00 0.42 H new ATOM 0 HG12 VAL A 46 16.460 10.431 9.799 1.00 0.42 H new ATOM 0 HG13 VAL A 46 16.283 8.945 10.762 1.00 0.42 H new ATOM 0 HG21 VAL A 46 15.847 10.299 13.475 1.00 0.48 H new ATOM 0 HG22 VAL A 46 16.922 8.918 13.154 1.00 0.48 H new ATOM 0 HG23 VAL A 46 17.565 10.384 13.931 1.00 0.48 H new ATOM 691 N LYS A 47 19.341 11.751 13.062 1.00 0.65 N ATOM 692 CA LYS A 47 20.183 12.270 14.172 1.00 0.82 C ATOM 693 C LYS A 47 19.287 12.694 15.345 1.00 0.96 C ATOM 694 O LYS A 47 18.120 12.967 15.151 1.00 0.97 O ATOM 695 CB LYS A 47 20.923 13.512 13.635 1.00 0.91 C ATOM 696 CG LYS A 47 22.243 13.102 12.967 1.00 0.82 C ATOM 697 CD LYS A 47 22.385 13.861 11.645 1.00 1.13 C ATOM 698 CE LYS A 47 23.815 13.707 11.123 1.00 1.28 C ATOM 699 NZ LYS A 47 24.182 12.265 11.023 1.00 0.23 N ATOM 0 H LYS A 47 18.611 12.388 12.743 1.00 0.65 H new ATOM 0 HA LYS A 47 20.881 11.507 14.517 1.00 0.82 H new ATOM 0 HB2 LYS A 47 20.292 14.037 12.917 1.00 0.91 H new ATOM 0 HB3 LYS A 47 21.122 14.206 14.452 1.00 0.91 H new ATOM 0 HG2 LYS A 47 23.084 13.327 13.623 1.00 0.82 H new ATOM 0 HG3 LYS A 47 22.257 12.027 12.788 1.00 0.82 H new ATOM 0 HD2 LYS A 47 21.675 13.475 10.913 1.00 1.13 H new ATOM 0 HD3 LYS A 47 22.151 14.915 11.791 1.00 1.13 H new ATOM 0 HE2 LYS A 47 23.904 14.180 10.145 1.00 1.28 H new ATOM 0 HE3 LYS A 47 24.509 14.220 11.789 1.00 1.28 H new ATOM 0 HZ1 LYS A 47 24.997 12.158 10.386 1.00 0.23 H new ATOM 0 HZ2 LYS A 47 24.430 11.904 11.966 1.00 0.23 H new ATOM 0 HZ3 LYS A 47 23.375 11.727 10.647 1.00 0.23 H new ATOM 713 N PRO A 48 19.835 12.739 16.546 1.00 1.11 N ATOM 714 CA PRO A 48 19.049 13.136 17.726 1.00 1.24 C ATOM 715 C PRO A 48 18.293 14.444 17.488 1.00 1.44 C ATOM 716 O PRO A 48 17.122 14.550 17.796 1.00 3.32 O ATOM 717 CB PRO A 48 20.094 13.329 18.839 1.00 1.45 C ATOM 718 CG PRO A 48 21.458 12.835 18.294 1.00 1.43 C ATOM 719 CD PRO A 48 21.249 12.407 16.834 1.00 1.20 C ATOM 0 HA PRO A 48 18.294 12.389 17.972 1.00 1.24 H new ATOM 0 HB2 PRO A 48 20.155 14.378 19.129 1.00 1.45 H new ATOM 0 HB3 PRO A 48 19.812 12.768 19.730 1.00 1.45 H new ATOM 0 HG2 PRO A 48 22.205 13.626 18.358 1.00 1.43 H new ATOM 0 HG3 PRO A 48 21.828 12.000 18.888 1.00 1.43 H new ATOM 0 HD2 PRO A 48 21.925 12.939 16.164 1.00 1.20 H new ATOM 0 HD3 PRO A 48 21.441 11.342 16.702 1.00 1.20 H new ATOM 727 N GLY A 49 18.975 15.412 16.942 1.00 1.69 N ATOM 728 CA GLY A 49 18.308 16.719 16.679 1.00 1.77 C ATOM 729 C GLY A 49 17.186 16.558 15.650 1.00 1.64 C ATOM 730 O GLY A 49 16.575 17.528 15.245 1.00 2.41 O ATOM 0 H GLY A 49 19.956 15.357 16.668 1.00 1.69 H new ATOM 0 HA2 GLY A 49 17.901 17.119 17.608 1.00 1.77 H new ATOM 0 HA3 GLY A 49 19.040 17.440 16.316 1.00 1.77 H new ATOM 734 N ILE A 50 16.942 15.334 15.250 1.00 0.69 N ATOM 735 CA ILE A 50 15.870 15.078 14.250 1.00 0.51 C ATOM 736 C ILE A 50 14.917 13.996 14.757 1.00 0.40 C ATOM 737 O ILE A 50 15.351 12.960 15.220 1.00 0.60 O ATOM 738 CB ILE A 50 16.539 14.603 12.958 1.00 0.48 C ATOM 739 CG1 ILE A 50 17.627 15.599 12.550 1.00 0.68 C ATOM 740 CG2 ILE A 50 15.486 14.552 11.846 1.00 0.39 C ATOM 741 CD1 ILE A 50 18.231 15.183 11.203 1.00 0.65 C ATOM 0 H ILE A 50 17.440 14.505 15.575 1.00 0.69 H new ATOM 0 HA ILE A 50 15.296 15.988 14.078 1.00 0.51 H new ATOM 0 HB ILE A 50 16.978 13.618 13.115 1.00 0.48 H new ATOM 0 HG12 ILE A 50 17.206 16.602 12.476 1.00 0.68 H new ATOM 0 HG13 ILE A 50 18.405 15.635 13.313 1.00 0.68 H new ATOM 0 HG21 ILE A 50 15.951 14.215 10.920 1.00 0.39 H new ATOM 0 HG22 ILE A 50 14.693 13.859 12.127 1.00 0.39 H new ATOM 0 HG23 ILE A 50 15.064 15.546 11.699 1.00 0.39 H new ATOM 0 HD11 ILE A 50 19.005 15.895 10.916 1.00 0.65 H new ATOM 0 HD12 ILE A 50 18.667 14.188 11.292 1.00 0.65 H new ATOM 0 HD13 ILE A 50 17.450 15.170 10.443 1.00 0.65 H new ATOM 753 N LYS A 51 13.635 14.254 14.657 1.00 0.18 N ATOM 754 CA LYS A 51 12.648 13.245 15.134 1.00 0.34 C ATOM 755 C LYS A 51 12.112 12.399 13.983 1.00 0.25 C ATOM 756 O LYS A 51 11.635 12.915 12.992 1.00 0.47 O ATOM 757 CB LYS A 51 11.473 13.978 15.794 1.00 0.57 C ATOM 758 CG LYS A 51 10.865 13.074 16.870 1.00 1.61 C ATOM 759 CD LYS A 51 9.640 13.766 17.476 1.00 2.04 C ATOM 760 CE LYS A 51 9.005 12.846 18.526 1.00 3.23 C ATOM 761 NZ LYS A 51 7.604 12.500 18.144 1.00 5.48 N ATOM 0 H LYS A 51 13.237 15.110 14.270 1.00 0.18 H new ATOM 0 HA LYS A 51 13.148 12.585 15.843 1.00 0.34 H new ATOM 0 HB2 LYS A 51 11.814 14.914 16.237 1.00 0.57 H new ATOM 0 HB3 LYS A 51 10.721 14.233 15.047 1.00 0.57 H new ATOM 0 HG2 LYS A 51 10.579 12.115 16.437 1.00 1.61 H new ATOM 0 HG3 LYS A 51 11.601 12.866 17.646 1.00 1.61 H new ATOM 0 HD2 LYS A 51 9.931 14.712 17.933 1.00 2.04 H new ATOM 0 HD3 LYS A 51 8.916 13.999 16.695 1.00 2.04 H new ATOM 0 HE2 LYS A 51 9.596 11.935 18.625 1.00 3.23 H new ATOM 0 HE3 LYS A 51 9.011 13.337 19.499 1.00 3.23 H new ATOM 0 HZ1 LYS A 51 7.191 11.877 18.867 1.00 5.48 H new ATOM 0 HZ2 LYS A 51 7.039 13.370 18.073 1.00 5.48 H new ATOM 0 HZ3 LYS A 51 7.605 12.012 17.226 1.00 5.48 H new ATOM 775 N LEU A 52 12.204 11.108 14.152 1.00 0.55 N ATOM 776 CA LEU A 52 11.719 10.171 13.104 1.00 0.47 C ATOM 777 C LEU A 52 10.488 9.423 13.617 1.00 0.50 C ATOM 778 O LEU A 52 10.575 8.687 14.580 1.00 0.64 O ATOM 779 CB LEU A 52 12.862 9.173 12.834 1.00 0.45 C ATOM 780 CG LEU A 52 12.360 7.906 12.126 1.00 0.76 C ATOM 781 CD1 LEU A 52 11.688 8.271 10.802 1.00 0.97 C ATOM 782 CD2 LEU A 52 13.564 7.010 11.834 1.00 0.71 C ATOM 0 H LEU A 52 12.598 10.660 14.979 1.00 0.55 H new ATOM 0 HA LEU A 52 11.443 10.704 12.194 1.00 0.47 H new ATOM 0 HB2 LEU A 52 13.626 9.653 12.222 1.00 0.45 H new ATOM 0 HB3 LEU A 52 13.335 8.899 13.777 1.00 0.45 H new ATOM 0 HG LEU A 52 11.638 7.395 12.763 1.00 0.76 H new ATOM 0 HD11 LEU A 52 11.337 7.364 10.310 1.00 0.97 H new ATOM 0 HD12 LEU A 52 10.842 8.931 10.993 1.00 0.97 H new ATOM 0 HD13 LEU A 52 12.406 8.779 10.157 1.00 0.97 H new ATOM 0 HD21 LEU A 52 13.229 6.103 11.331 1.00 0.71 H new ATOM 0 HD22 LEU A 52 14.267 7.542 11.193 1.00 0.71 H new ATOM 0 HD23 LEU A 52 14.056 6.745 12.770 1.00 0.71 H new ATOM 794 N SER A 53 9.376 9.626 12.964 1.00 0.50 N ATOM 795 CA SER A 53 8.125 8.938 13.394 1.00 0.48 C ATOM 796 C SER A 53 7.576 8.068 12.268 1.00 0.30 C ATOM 797 O SER A 53 7.121 8.573 11.261 1.00 0.36 O ATOM 798 CB SER A 53 7.084 10.009 13.743 1.00 0.67 C ATOM 799 OG SER A 53 7.856 11.094 14.236 1.00 0.79 O ATOM 0 H SER A 53 9.280 10.237 12.153 1.00 0.50 H new ATOM 0 HA SER A 53 8.340 8.304 14.254 1.00 0.48 H new ATOM 0 HB2 SER A 53 6.502 10.299 12.868 1.00 0.67 H new ATOM 0 HB3 SER A 53 6.378 9.650 14.491 1.00 0.67 H new ATOM 0 HG SER A 53 7.261 11.832 14.484 1.00 0.79 H new ATOM 805 N CYS A 54 7.630 6.775 12.466 1.00 0.16 N ATOM 806 CA CYS A 54 7.117 5.844 11.422 1.00 0.19 C ATOM 807 C CYS A 54 5.799 5.202 11.844 1.00 0.15 C ATOM 808 O CYS A 54 5.548 5.001 13.016 1.00 0.25 O ATOM 809 CB CYS A 54 8.156 4.737 11.212 1.00 0.41 C ATOM 810 SG CYS A 54 9.241 4.879 9.768 1.00 1.36 S ATOM 0 H CYS A 54 8.006 6.328 13.302 1.00 0.16 H new ATOM 0 HA CYS A 54 6.944 6.409 10.506 1.00 0.19 H new ATOM 0 HB2 CYS A 54 8.783 4.690 12.102 1.00 0.41 H new ATOM 0 HB3 CYS A 54 7.627 3.786 11.144 1.00 0.41 H new ATOM 815 N CYS A 55 4.983 4.895 10.871 1.00 0.09 N ATOM 816 CA CYS A 55 3.672 4.264 11.176 1.00 0.19 C ATOM 817 C CYS A 55 3.338 3.191 10.143 1.00 0.27 C ATOM 818 O CYS A 55 3.619 3.347 8.972 1.00 0.34 O ATOM 819 CB CYS A 55 2.577 5.345 11.125 1.00 0.20 C ATOM 820 SG CYS A 55 3.037 6.995 10.530 1.00 0.16 S ATOM 0 H CYS A 55 5.170 5.055 9.881 1.00 0.09 H new ATOM 0 HA CYS A 55 3.724 3.807 12.164 1.00 0.19 H new ATOM 0 HB2 CYS A 55 1.771 4.974 10.492 1.00 0.20 H new ATOM 0 HB3 CYS A 55 2.168 5.454 12.130 1.00 0.20 H new ATOM 825 N GLU A 56 2.751 2.115 10.594 1.00 0.35 N ATOM 826 CA GLU A 56 2.395 1.028 9.644 1.00 0.42 C ATOM 827 C GLU A 56 1.024 1.290 9.043 1.00 0.45 C ATOM 828 O GLU A 56 0.064 0.602 9.327 1.00 1.07 O ATOM 829 CB GLU A 56 2.366 -0.298 10.404 1.00 0.46 C ATOM 830 CG GLU A 56 3.805 -0.732 10.655 1.00 0.34 C ATOM 831 CD GLU A 56 3.837 -1.751 11.797 1.00 0.49 C ATOM 832 OE1 GLU A 56 3.008 -2.645 11.747 1.00 2.12 O ATOM 833 OE2 GLU A 56 4.687 -1.577 12.655 1.00 2.28 O ATOM 0 H GLU A 56 2.506 1.945 11.569 1.00 0.35 H new ATOM 0 HA GLU A 56 3.133 0.989 8.843 1.00 0.42 H new ATOM 0 HB2 GLU A 56 1.833 -0.184 11.348 1.00 0.46 H new ATOM 0 HB3 GLU A 56 1.835 -1.056 9.827 1.00 0.46 H new ATOM 0 HG2 GLU A 56 4.227 -1.170 9.751 1.00 0.34 H new ATOM 0 HG3 GLU A 56 4.419 0.133 10.907 1.00 0.34 H new ATOM 840 N SER A 57 0.970 2.295 8.225 1.00 0.37 N ATOM 841 CA SER A 57 -0.318 2.650 7.574 1.00 0.43 C ATOM 842 C SER A 57 -0.076 3.507 6.338 1.00 0.42 C ATOM 843 O SER A 57 0.811 4.338 6.320 1.00 0.53 O ATOM 844 CB SER A 57 -1.160 3.458 8.568 1.00 0.47 C ATOM 845 OG SER A 57 -1.287 4.735 7.957 1.00 1.86 O ATOM 0 H SER A 57 1.762 2.889 7.977 1.00 0.37 H new ATOM 0 HA SER A 57 -0.830 1.735 7.278 1.00 0.43 H new ATOM 0 HB2 SER A 57 -2.134 2.997 8.733 1.00 0.47 H new ATOM 0 HB3 SER A 57 -0.671 3.528 9.540 1.00 0.47 H new ATOM 0 HG SER A 57 -1.820 5.322 8.533 1.00 1.86 H new ATOM 851 N GLU A 58 -0.867 3.290 5.328 1.00 0.32 N ATOM 852 CA GLU A 58 -0.690 4.087 4.090 1.00 0.30 C ATOM 853 C GLU A 58 -0.718 5.581 4.404 1.00 0.29 C ATOM 854 O GLU A 58 -1.227 5.983 5.433 1.00 0.29 O ATOM 855 CB GLU A 58 -1.839 3.753 3.129 1.00 0.29 C ATOM 856 CG GLU A 58 -3.177 3.873 3.867 1.00 0.29 C ATOM 857 CD GLU A 58 -4.299 4.054 2.843 1.00 0.33 C ATOM 858 OE1 GLU A 58 -4.049 3.706 1.702 1.00 2.46 O ATOM 859 OE2 GLU A 58 -5.343 4.530 3.261 1.00 1.93 O ATOM 0 H GLU A 58 -1.620 2.603 5.307 1.00 0.32 H new ATOM 0 HA GLU A 58 0.273 3.844 3.640 1.00 0.30 H new ATOM 0 HB2 GLU A 58 -1.821 4.430 2.275 1.00 0.29 H new ATOM 0 HB3 GLU A 58 -1.717 2.743 2.737 1.00 0.29 H new ATOM 0 HG2 GLU A 58 -3.356 2.981 4.468 1.00 0.29 H new ATOM 0 HG3 GLU A 58 -3.154 4.720 4.553 1.00 0.29 H new ATOM 866 N VAL A 59 -0.166 6.361 3.504 1.00 0.28 N ATOM 867 CA VAL A 59 -0.125 7.846 3.690 1.00 0.28 C ATOM 868 C VAL A 59 -0.116 8.245 5.169 1.00 0.28 C ATOM 869 O VAL A 59 -1.149 8.550 5.733 1.00 0.24 O ATOM 870 CB VAL A 59 -1.370 8.463 3.020 1.00 0.27 C ATOM 871 CG1 VAL A 59 -1.160 8.563 1.502 1.00 0.27 C ATOM 872 CG2 VAL A 59 -2.595 7.586 3.294 1.00 0.26 C ATOM 0 H VAL A 59 0.262 6.028 2.640 1.00 0.28 H new ATOM 0 HA VAL A 59 0.796 8.214 3.238 1.00 0.28 H new ATOM 0 HB VAL A 59 -1.528 9.460 3.432 1.00 0.27 H new ATOM 0 HG11 VAL A 59 -2.045 9.000 1.040 1.00 0.27 H new ATOM 0 HG12 VAL A 59 -0.295 9.193 1.295 1.00 0.27 H new ATOM 0 HG13 VAL A 59 -0.991 7.567 1.092 1.00 0.27 H new ATOM 0 HG21 VAL A 59 -3.471 8.026 2.819 1.00 0.26 H new ATOM 0 HG22 VAL A 59 -2.426 6.588 2.890 1.00 0.26 H new ATOM 0 HG23 VAL A 59 -2.761 7.518 4.369 1.00 0.26 H new ATOM 882 N CYS A 60 1.052 8.237 5.765 1.00 0.35 N ATOM 883 CA CYS A 60 1.151 8.613 7.207 1.00 0.36 C ATOM 884 C CYS A 60 2.358 9.520 7.454 1.00 0.37 C ATOM 885 O CYS A 60 2.897 9.558 8.543 1.00 0.50 O ATOM 886 CB CYS A 60 1.313 7.331 8.041 1.00 0.38 C ATOM 887 SG CYS A 60 2.995 6.845 8.512 1.00 0.34 S ATOM 0 H CYS A 60 1.934 7.988 5.318 1.00 0.35 H new ATOM 0 HA CYS A 60 0.247 9.151 7.493 1.00 0.36 H new ATOM 0 HB2 CYS A 60 0.729 7.448 8.954 1.00 0.38 H new ATOM 0 HB3 CYS A 60 0.869 6.508 7.481 1.00 0.38 H new ATOM 892 N ASN A 61 2.757 10.231 6.432 1.00 0.26 N ATOM 893 CA ASN A 61 3.925 11.149 6.567 1.00 0.26 C ATOM 894 C ASN A 61 3.711 12.408 5.745 1.00 0.25 C ATOM 895 O ASN A 61 4.145 12.511 4.621 1.00 0.14 O ATOM 896 CB ASN A 61 5.177 10.453 6.049 1.00 0.27 C ATOM 897 CG ASN A 61 4.812 9.393 5.003 1.00 0.40 C ATOM 898 OD1 ASN A 61 3.949 8.564 5.210 1.00 0.54 O ATOM 899 ND2 ASN A 61 5.457 9.380 3.868 1.00 0.55 N ATOM 0 H ASN A 61 2.323 10.215 5.509 1.00 0.26 H new ATOM 0 HA ASN A 61 4.035 11.412 7.619 1.00 0.26 H new ATOM 0 HB2 ASN A 61 5.852 11.187 5.610 1.00 0.27 H new ATOM 0 HB3 ASN A 61 5.709 9.986 6.878 1.00 0.27 H new ATOM 0 HD21 ASN A 61 5.235 8.677 3.163 1.00 0.55 H new ATOM 0 HD22 ASN A 61 6.183 10.073 3.686 1.00 0.55 H new ATOM 906 N ASN A 62 3.063 13.345 6.343 1.00 0.39 N ATOM 907 CA ASN A 62 2.792 14.623 5.635 1.00 0.43 C ATOM 908 C ASN A 62 3.865 15.659 5.956 1.00 0.53 C ATOM 909 O ASN A 62 4.925 15.226 6.376 1.00 0.58 O ATOM 910 CB ASN A 62 1.432 15.159 6.096 1.00 0.57 C ATOM 911 CG ASN A 62 0.340 14.176 5.674 1.00 0.56 C ATOM 912 OD1 ASN A 62 0.473 12.978 5.835 1.00 2.11 O ATOM 913 ND2 ASN A 62 -0.752 14.634 5.128 1.00 2.10 N ATOM 914 OXT ASN A 62 3.561 16.825 5.769 1.00 0.60 O ATOM 0 H ASN A 62 2.704 13.290 7.296 1.00 0.39 H new ATOM 0 HA ASN A 62 2.794 14.440 4.561 1.00 0.43 H new ATOM 0 HB2 ASN A 62 1.425 15.287 7.178 1.00 0.57 H new ATOM 0 HB3 ASN A 62 1.246 16.139 5.658 1.00 0.57 H new ATOM 0 HD21 ASN A 62 -1.487 13.989 4.839 1.00 2.10 H new ATOM 0 HD22 ASN A 62 -0.871 15.638 4.990 1.00 2.10 H new