USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 ASN : amide:sc= -0.893 K(o=-23,f=-26!) USER MOD Set 1.2: A 6 HIS : no HE2:sc= -15.3! C(o=-23!,f=-24!) USER MOD Set 1.3: A 10 GLN :FLIP amide:sc= -7.02! C(o=-27!,f=-23!) USER MOD Set 1.4: A 13 THR OG1 : rot 180:sc= -0.229 USER MOD Single : A 1 ARG N :NH3+ -104:sc= 0.0528 (180deg=0) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.306 F(o=-1.4,f=-0.31) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0158 USER MOD Single : A 9 SER OG : rot 48:sc= 0.997 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot -26:sc= 0.096 USER MOD Single : A 18 SER OG : rot 180:sc= -0.658 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -162:sc= -0.0304 USER MOD Single : A 25 TYR OH : rot -85:sc= 0.18 USER MOD Single : A 26 HIS : no HE2:sc= -2.58! C(o=-2.6!,f=-6.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.117 F(o=-3.9!,f=-0.12) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0035 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0845 USER MOD Single : A 47 LYS NZ :NH3+ 156:sc= -0.171 (180deg=-1.05) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0.0752 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -8.29! C(o=-8.3!,f=-12!) USER MOD Single : A 62 ASN : amide:sc= -0.183 K(o=-0.18,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.148 -0.290 -0.058 1.00 0.33 N ATOM 2 CA ARG A 1 0.435 0.783 0.932 1.00 0.37 C ATOM 3 C ARG A 1 0.912 2.044 0.211 1.00 0.31 C ATOM 4 O ARG A 1 1.311 1.989 -0.935 1.00 0.34 O ATOM 5 CB ARG A 1 1.534 0.321 1.897 1.00 0.42 C ATOM 6 CG ARG A 1 1.345 1.023 3.244 1.00 0.75 C ATOM 7 CD ARG A 1 2.466 0.595 4.192 1.00 0.76 C ATOM 8 NE ARG A 1 1.870 0.126 5.475 1.00 0.77 N ATOM 9 CZ ARG A 1 1.564 -1.134 5.614 1.00 0.96 C ATOM 10 NH1 ARG A 1 2.471 -2.033 5.348 1.00 3.17 N ATOM 11 NH2 ARG A 1 0.361 -1.455 6.008 1.00 1.49 N ATOM 0 H1 ARG A 1 -0.881 -0.384 -0.179 1.00 0.33 H new ATOM 0 H2 ARG A 1 0.583 -0.046 -0.970 1.00 0.33 H new ATOM 0 H3 ARG A 1 0.540 -1.191 0.283 1.00 0.33 H new ATOM 0 HA ARG A 1 -0.478 0.999 1.487 1.00 0.37 H new ATOM 0 HB2 ARG A 1 1.490 -0.760 2.027 1.00 0.42 H new ATOM 0 HB3 ARG A 1 2.517 0.553 1.487 1.00 0.42 H new ATOM 0 HG2 ARG A 1 1.358 2.105 3.110 1.00 0.75 H new ATOM 0 HG3 ARG A 1 0.375 0.767 3.669 1.00 0.75 H new ATOM 0 HD2 ARG A 1 3.057 -0.201 3.739 1.00 0.76 H new ATOM 0 HD3 ARG A 1 3.142 1.430 4.375 1.00 0.76 H new ATOM 0 HE ARG A 1 1.703 0.784 6.236 1.00 0.77 H new ATOM 0 HH11 ARG A 1 3.399 -1.745 5.038 1.00 3.17 H new ATOM 0 HH12 ARG A 1 2.252 -3.024 5.450 1.00 3.17 H new ATOM 0 HH21 ARG A 1 -0.324 -0.725 6.202 1.00 1.49 H new ATOM 0 HH22 ARG A 1 0.106 -2.436 6.121 1.00 1.49 H new ATOM 27 N ILE A 2 0.865 3.160 0.898 1.00 0.28 N ATOM 28 CA ILE A 2 1.311 4.434 0.262 1.00 0.25 C ATOM 29 C ILE A 2 2.074 5.314 1.239 1.00 0.25 C ATOM 30 O ILE A 2 1.964 5.161 2.436 1.00 0.27 O ATOM 31 CB ILE A 2 0.068 5.202 -0.197 1.00 0.32 C ATOM 32 CG1 ILE A 2 -0.465 4.545 -1.466 1.00 0.31 C ATOM 33 CG2 ILE A 2 0.464 6.664 -0.519 1.00 0.34 C ATOM 34 CD1 ILE A 2 -1.759 5.231 -1.895 1.00 0.42 C ATOM 0 H ILE A 2 0.540 3.242 1.861 1.00 0.28 H new ATOM 0 HA ILE A 2 1.970 4.189 -0.571 1.00 0.25 H new ATOM 0 HB ILE A 2 -0.691 5.189 0.585 1.00 0.32 H new ATOM 0 HG12 ILE A 2 0.276 4.615 -2.262 1.00 0.31 H new ATOM 0 HG13 ILE A 2 -0.645 3.484 -1.290 1.00 0.31 H new ATOM 0 HG21 ILE A 2 -0.417 7.216 -0.846 1.00 0.34 H new ATOM 0 HG22 ILE A 2 0.876 7.134 0.374 1.00 0.34 H new ATOM 0 HG23 ILE A 2 1.212 6.672 -1.311 1.00 0.34 H new ATOM 0 HD11 ILE A 2 -2.137 4.759 -2.802 1.00 0.42 H new ATOM 0 HD12 ILE A 2 -2.500 5.138 -1.101 1.00 0.42 H new ATOM 0 HD13 ILE A 2 -1.565 6.286 -2.089 1.00 0.42 H new ATOM 46 N CYS A 3 2.820 6.234 0.691 1.00 0.24 N ATOM 47 CA CYS A 3 3.609 7.159 1.552 1.00 0.28 C ATOM 48 C CYS A 3 3.966 8.434 0.786 1.00 0.30 C ATOM 49 O CYS A 3 4.392 8.383 -0.351 1.00 0.29 O ATOM 50 CB CYS A 3 4.914 6.474 1.975 1.00 0.28 C ATOM 51 SG CYS A 3 4.801 4.915 2.889 1.00 0.37 S ATOM 0 H CYS A 3 2.917 6.385 -0.313 1.00 0.24 H new ATOM 0 HA CYS A 3 3.006 7.413 2.424 1.00 0.28 H new ATOM 0 HB2 CYS A 3 5.502 6.291 1.075 1.00 0.28 H new ATOM 0 HB3 CYS A 3 5.478 7.179 2.586 1.00 0.28 H new ATOM 56 N PHE A 4 3.779 9.552 1.429 1.00 0.32 N ATOM 57 CA PHE A 4 4.097 10.852 0.771 1.00 0.34 C ATOM 58 C PHE A 4 5.582 10.974 0.459 1.00 0.32 C ATOM 59 O PHE A 4 6.413 10.468 1.188 1.00 0.27 O ATOM 60 CB PHE A 4 3.666 11.966 1.723 1.00 0.37 C ATOM 61 CG PHE A 4 2.146 11.953 1.780 1.00 0.48 C ATOM 62 CD1 PHE A 4 1.395 12.390 0.707 1.00 1.95 C ATOM 63 CD2 PHE A 4 1.509 11.417 2.868 1.00 2.82 C ATOM 64 CE1 PHE A 4 0.026 12.281 0.722 1.00 1.85 C ATOM 65 CE2 PHE A 4 0.139 11.309 2.891 1.00 2.94 C ATOM 66 CZ PHE A 4 -0.606 11.738 1.813 1.00 0.69 C ATOM 0 H PHE A 4 3.420 9.623 2.381 1.00 0.32 H new ATOM 0 HA PHE A 4 3.567 10.921 -0.179 1.00 0.34 H new ATOM 0 HB2 PHE A 4 4.089 11.808 2.715 1.00 0.37 H new ATOM 0 HB3 PHE A 4 4.029 12.932 1.372 1.00 0.37 H new ATOM 0 HD1 PHE A 4 1.888 12.821 -0.152 1.00 1.95 H new ATOM 0 HD2 PHE A 4 2.088 11.077 3.714 1.00 2.82 H new ATOM 0 HE1 PHE A 4 -0.553 12.622 -0.124 1.00 1.85 H new ATOM 0 HE2 PHE A 4 -0.354 10.888 3.754 1.00 2.94 H new ATOM 0 HZ PHE A 4 -1.682 11.647 1.827 1.00 0.69 H new ATOM 76 N ASN A 5 5.886 11.641 -0.630 1.00 0.36 N ATOM 77 CA ASN A 5 7.328 11.799 -1.001 1.00 0.35 C ATOM 78 C ASN A 5 7.678 13.203 -1.507 1.00 0.43 C ATOM 79 O ASN A 5 8.317 13.347 -2.532 1.00 0.54 O ATOM 80 CB ASN A 5 7.652 10.789 -2.108 1.00 0.39 C ATOM 81 CG ASN A 5 6.945 11.206 -3.397 1.00 0.30 C ATOM 82 OD1 ASN A 5 5.745 11.397 -3.426 1.00 1.90 O ATOM 83 ND2 ASN A 5 7.649 11.359 -4.486 1.00 1.52 N ATOM 0 H ASN A 5 5.215 12.074 -1.265 1.00 0.36 H new ATOM 0 HA ASN A 5 7.915 11.629 -0.099 1.00 0.35 H new ATOM 0 HB2 ASN A 5 8.729 10.742 -2.269 1.00 0.39 H new ATOM 0 HB3 ASN A 5 7.331 9.791 -1.810 1.00 0.39 H new ATOM 0 HD21 ASN A 5 7.192 11.637 -5.354 1.00 1.52 H new ATOM 0 HD22 ASN A 5 8.656 11.200 -4.469 1.00 1.52 H new ATOM 90 N HIS A 6 7.244 14.205 -0.789 1.00 0.44 N ATOM 91 CA HIS A 6 7.552 15.608 -1.216 1.00 0.58 C ATOM 92 C HIS A 6 7.965 16.508 -0.057 1.00 0.83 C ATOM 93 O HIS A 6 7.148 16.966 0.716 1.00 2.44 O ATOM 94 CB HIS A 6 6.302 16.200 -1.785 1.00 0.65 C ATOM 95 CG HIS A 6 5.154 15.604 -1.031 1.00 0.53 C ATOM 96 ND1 HIS A 6 4.571 16.102 -0.022 1.00 0.44 N ATOM 97 CD2 HIS A 6 4.573 14.409 -1.233 1.00 0.48 C ATOM 98 CE1 HIS A 6 3.681 15.298 0.408 1.00 0.33 C ATOM 99 NE2 HIS A 6 3.626 14.204 -0.326 1.00 0.40 N ATOM 0 H HIS A 6 6.695 14.118 0.066 1.00 0.44 H new ATOM 0 HA HIS A 6 8.376 15.555 -1.927 1.00 0.58 H new ATOM 0 HB2 HIS A 6 6.308 17.285 -1.684 1.00 0.65 H new ATOM 0 HB3 HIS A 6 6.221 15.980 -2.849 1.00 0.65 H new ATOM 0 HD1 HIS A 6 4.783 17.013 0.386 1.00 0.44 H new ATOM 0 HD2 HIS A 6 4.838 13.717 -2.019 1.00 0.48 H new ATOM 0 HE1 HIS A 6 3.052 15.488 1.265 1.00 0.33 H new ATOM 107 N GLN A 7 9.216 16.774 -0.004 1.00 0.94 N ATOM 108 CA GLN A 7 9.760 17.642 1.078 1.00 0.84 C ATOM 109 C GLN A 7 9.056 19.003 1.119 1.00 0.92 C ATOM 110 O GLN A 7 8.702 19.555 0.096 1.00 1.12 O ATOM 111 CB GLN A 7 11.249 17.874 0.787 1.00 0.92 C ATOM 112 CG GLN A 7 11.847 18.772 1.873 1.00 1.30 C ATOM 113 CD GLN A 7 13.154 18.158 2.379 1.00 1.02 C ATOM 114 OE1 GLN A 7 13.396 18.155 3.661 1.00 1.64 O flip ATOM 115 NE2 GLN A 7 13.965 17.675 1.613 1.00 1.91 N flip ATOM 0 H GLN A 7 9.909 16.429 -0.668 1.00 0.94 H new ATOM 0 HA GLN A 7 9.603 17.149 2.037 1.00 0.84 H new ATOM 0 HB2 GLN A 7 11.777 16.921 0.756 1.00 0.92 H new ATOM 0 HB3 GLN A 7 11.371 18.338 -0.192 1.00 0.92 H new ATOM 0 HG2 GLN A 7 12.032 19.770 1.474 1.00 1.30 H new ATOM 0 HG3 GLN A 7 11.142 18.883 2.697 1.00 1.30 H new ATOM 0 HE21 GLN A 7 13.781 17.674 0.610 1.00 1.91 H new ATOM 0 HE22 GLN A 7 14.829 17.270 1.974 1.00 1.91 H new ATOM 124 N SER A 8 8.872 19.509 2.311 1.00 0.81 N ATOM 125 CA SER A 8 8.198 20.830 2.468 1.00 0.90 C ATOM 126 C SER A 8 6.688 20.733 2.244 1.00 0.76 C ATOM 127 O SER A 8 6.157 19.666 2.016 1.00 0.92 O ATOM 128 CB SER A 8 8.790 21.804 1.438 1.00 1.39 C ATOM 129 OG SER A 8 8.731 23.067 2.083 1.00 1.44 O ATOM 0 H SER A 8 9.160 19.063 3.182 1.00 0.81 H new ATOM 0 HA SER A 8 8.364 21.178 3.487 1.00 0.90 H new ATOM 0 HB2 SER A 8 9.814 21.536 1.179 1.00 1.39 H new ATOM 0 HB3 SER A 8 8.216 21.802 0.512 1.00 1.39 H new ATOM 0 HG SER A 8 9.096 23.755 1.488 1.00 1.44 H new ATOM 135 N SER A 9 6.030 21.865 2.317 1.00 0.82 N ATOM 136 CA SER A 9 4.555 21.884 2.116 1.00 1.21 C ATOM 137 C SER A 9 4.196 22.360 0.708 1.00 1.23 C ATOM 138 O SER A 9 4.325 23.524 0.387 1.00 1.70 O ATOM 139 CB SER A 9 3.944 22.849 3.136 1.00 1.90 C ATOM 140 OG SER A 9 4.675 24.054 2.959 1.00 2.41 O ATOM 0 H SER A 9 6.454 22.773 2.507 1.00 0.82 H new ATOM 0 HA SER A 9 4.167 20.874 2.246 1.00 1.21 H new ATOM 0 HB2 SER A 9 2.880 22.999 2.954 1.00 1.90 H new ATOM 0 HB3 SER A 9 4.043 22.469 4.153 1.00 1.90 H new ATOM 0 HG SER A 9 4.723 24.270 2.004 1.00 2.41 H new ATOM 146 N GLN A 10 3.751 21.437 -0.097 1.00 0.96 N ATOM 147 CA GLN A 10 3.369 21.769 -1.489 1.00 1.30 C ATOM 148 C GLN A 10 2.303 20.745 -1.936 1.00 1.36 C ATOM 149 O GLN A 10 1.897 19.932 -1.130 1.00 1.50 O ATOM 150 CB GLN A 10 4.676 21.665 -2.297 1.00 1.32 C ATOM 151 CG GLN A 10 4.961 20.205 -2.649 1.00 1.42 C ATOM 152 CD GLN A 10 4.919 19.376 -1.366 1.00 2.23 C ATOM 153 OE1 GLN A 10 3.889 18.611 -1.141 1.00 3.64 O flip ATOM 154 NE2 GLN A 10 5.826 19.413 -0.558 1.00 2.55 N flip ATOM 0 H GLN A 10 3.636 20.456 0.157 1.00 0.96 H new ATOM 0 HA GLN A 10 2.937 22.761 -1.620 1.00 1.30 H new ATOM 0 HB2 GLN A 10 4.598 22.258 -3.208 1.00 1.32 H new ATOM 0 HB3 GLN A 10 5.504 22.076 -1.719 1.00 1.32 H new ATOM 0 HG2 GLN A 10 4.223 19.837 -3.361 1.00 1.42 H new ATOM 0 HG3 GLN A 10 5.937 20.115 -3.126 1.00 1.42 H new ATOM 0 HE21 GLN A 10 6.636 20.010 -0.727 1.00 2.55 H new ATOM 0 HE22 GLN A 10 5.777 18.847 0.289 1.00 2.55 H new ATOM 163 N PRO A 11 1.831 20.782 -3.173 1.00 1.30 N ATOM 164 CA PRO A 11 0.815 19.803 -3.595 1.00 1.38 C ATOM 165 C PRO A 11 1.341 18.391 -3.358 1.00 1.23 C ATOM 166 O PRO A 11 1.936 17.773 -4.219 1.00 1.27 O ATOM 167 CB PRO A 11 0.583 20.099 -5.086 1.00 1.60 C ATOM 168 CG PRO A 11 1.262 21.459 -5.383 1.00 1.63 C ATOM 169 CD PRO A 11 2.236 21.737 -4.228 1.00 1.20 C ATOM 0 HA PRO A 11 -0.119 19.875 -3.037 1.00 1.38 H new ATOM 0 HB2 PRO A 11 1.008 19.311 -5.707 1.00 1.60 H new ATOM 0 HB3 PRO A 11 -0.483 20.142 -5.310 1.00 1.60 H new ATOM 0 HG2 PRO A 11 1.792 21.426 -6.335 1.00 1.63 H new ATOM 0 HG3 PRO A 11 0.519 22.252 -5.460 1.00 1.63 H new ATOM 0 HD2 PRO A 11 3.270 21.579 -4.533 1.00 1.20 H new ATOM 0 HD3 PRO A 11 2.160 22.768 -3.882 1.00 1.20 H new ATOM 177 N GLN A 12 1.099 17.921 -2.169 1.00 1.06 N ATOM 178 CA GLN A 12 1.552 16.565 -1.783 1.00 0.89 C ATOM 179 C GLN A 12 1.352 15.522 -2.868 1.00 0.98 C ATOM 180 O GLN A 12 0.339 15.468 -3.536 1.00 1.00 O ATOM 181 CB GLN A 12 0.782 16.113 -0.536 1.00 0.80 C ATOM 182 CG GLN A 12 -0.699 15.958 -0.872 1.00 1.04 C ATOM 183 CD GLN A 12 -1.535 16.648 0.206 1.00 1.02 C ATOM 184 OE1 GLN A 12 -2.065 17.721 0.004 1.00 1.05 O ATOM 185 NE2 GLN A 12 -1.681 16.065 1.364 1.00 1.73 N ATOM 0 H GLN A 12 0.599 18.429 -1.440 1.00 1.06 H new ATOM 0 HA GLN A 12 2.624 16.640 -1.598 1.00 0.89 H new ATOM 0 HB2 GLN A 12 1.183 15.167 -0.173 1.00 0.80 H new ATOM 0 HB3 GLN A 12 0.909 16.841 0.265 1.00 0.80 H new ATOM 0 HG2 GLN A 12 -0.910 16.395 -1.848 1.00 1.04 H new ATOM 0 HG3 GLN A 12 -0.962 14.902 -0.932 1.00 1.04 H new ATOM 0 HE21 GLN A 12 -1.238 15.163 1.540 1.00 1.73 H new ATOM 0 HE22 GLN A 12 -2.238 16.511 2.093 1.00 1.73 H new ATOM 194 N THR A 13 2.367 14.728 -3.014 1.00 1.03 N ATOM 195 CA THR A 13 2.354 13.644 -4.019 1.00 1.10 C ATOM 196 C THR A 13 2.542 12.335 -3.262 1.00 0.96 C ATOM 197 O THR A 13 3.030 12.351 -2.148 1.00 1.26 O ATOM 198 CB THR A 13 3.514 13.858 -4.999 1.00 1.18 C ATOM 199 OG1 THR A 13 4.591 14.331 -4.213 1.00 1.00 O ATOM 200 CG2 THR A 13 3.206 15.016 -5.952 1.00 1.36 C ATOM 0 H THR A 13 3.225 14.788 -2.465 1.00 1.03 H new ATOM 0 HA THR A 13 1.421 13.630 -4.583 1.00 1.10 H new ATOM 0 HB THR A 13 3.704 12.938 -5.552 1.00 1.18 H new ATOM 0 HG1 THR A 13 5.370 14.487 -4.786 1.00 1.00 H new ATOM 0 HG21 THR A 13 4.040 15.153 -6.640 1.00 1.36 H new ATOM 0 HG22 THR A 13 2.302 14.791 -6.518 1.00 1.36 H new ATOM 0 HG23 THR A 13 3.056 15.930 -5.377 1.00 1.36 H new ATOM 208 N THR A 14 2.167 11.232 -3.854 1.00 0.55 N ATOM 209 CA THR A 14 2.338 9.944 -3.127 1.00 0.40 C ATOM 210 C THR A 14 3.103 8.905 -3.924 1.00 0.34 C ATOM 211 O THR A 14 2.981 8.807 -5.130 1.00 0.39 O ATOM 212 CB THR A 14 0.950 9.416 -2.786 1.00 0.47 C ATOM 213 OG1 THR A 14 0.124 9.793 -3.873 1.00 0.68 O ATOM 214 CG2 THR A 14 0.393 10.182 -1.585 1.00 0.81 C ATOM 0 H THR A 14 1.759 11.167 -4.787 1.00 0.55 H new ATOM 0 HA THR A 14 2.929 10.133 -2.231 1.00 0.40 H new ATOM 0 HB THR A 14 0.985 8.345 -2.588 1.00 0.47 H new ATOM 0 HG1 THR A 14 -0.790 9.478 -3.714 1.00 0.68 H new ATOM 0 HG21 THR A 14 -0.600 9.804 -1.341 1.00 0.81 H new ATOM 0 HG22 THR A 14 1.053 10.046 -0.729 1.00 0.81 H new ATOM 0 HG23 THR A 14 0.328 11.243 -1.828 1.00 0.81 H new ATOM 222 N LYS A 15 3.887 8.153 -3.202 1.00 0.23 N ATOM 223 CA LYS A 15 4.703 7.089 -3.830 1.00 0.20 C ATOM 224 C LYS A 15 4.426 5.752 -3.161 1.00 0.10 C ATOM 225 O LYS A 15 4.465 5.644 -1.947 1.00 0.11 O ATOM 226 CB LYS A 15 6.185 7.433 -3.613 1.00 0.30 C ATOM 227 CG LYS A 15 6.994 6.973 -4.829 1.00 0.39 C ATOM 228 CD LYS A 15 8.448 6.753 -4.406 1.00 0.82 C ATOM 229 CE LYS A 15 8.965 8.016 -3.715 1.00 1.71 C ATOM 230 NZ LYS A 15 10.455 8.019 -3.670 1.00 1.96 N ATOM 0 H LYS A 15 3.995 8.236 -2.191 1.00 0.23 H new ATOM 0 HA LYS A 15 4.459 7.022 -4.890 1.00 0.20 H new ATOM 0 HB2 LYS A 15 6.304 8.507 -3.468 1.00 0.30 H new ATOM 0 HB3 LYS A 15 6.555 6.947 -2.710 1.00 0.30 H new ATOM 0 HG2 LYS A 15 6.576 6.051 -5.232 1.00 0.39 H new ATOM 0 HG3 LYS A 15 6.941 7.720 -5.621 1.00 0.39 H new ATOM 0 HD2 LYS A 15 8.518 5.900 -3.731 1.00 0.82 H new ATOM 0 HD3 LYS A 15 9.062 6.523 -5.277 1.00 0.82 H new ATOM 0 HE2 LYS A 15 8.610 8.899 -4.247 1.00 1.71 H new ATOM 0 HE3 LYS A 15 8.565 8.072 -2.702 1.00 1.71 H new ATOM 0 HZ1 LYS A 15 10.786 8.884 -3.197 1.00 1.96 H new ATOM 0 HZ2 LYS A 15 10.788 7.187 -3.142 1.00 1.96 H new ATOM 0 HZ3 LYS A 15 10.832 7.988 -4.639 1.00 1.96 H new ATOM 244 N THR A 16 4.123 4.765 -3.952 1.00 0.09 N ATOM 245 CA THR A 16 3.849 3.439 -3.360 1.00 0.18 C ATOM 246 C THR A 16 5.166 2.847 -2.877 1.00 0.29 C ATOM 247 O THR A 16 6.160 2.903 -3.573 1.00 0.51 O ATOM 248 CB THR A 16 3.221 2.544 -4.445 1.00 0.17 C ATOM 249 OG1 THR A 16 2.028 2.048 -3.868 1.00 0.75 O ATOM 250 CG2 THR A 16 4.054 1.279 -4.735 1.00 0.71 C ATOM 0 H THR A 16 4.055 4.820 -4.968 1.00 0.09 H new ATOM 0 HA THR A 16 3.162 3.517 -2.518 1.00 0.18 H new ATOM 0 HB THR A 16 3.117 3.128 -5.360 1.00 0.17 H new ATOM 0 HG1 THR A 16 2.117 2.036 -2.892 1.00 0.75 H new ATOM 0 HG21 THR A 16 3.562 0.688 -5.507 1.00 0.71 H new ATOM 0 HG22 THR A 16 5.048 1.568 -5.078 1.00 0.71 H new ATOM 0 HG23 THR A 16 4.142 0.685 -3.825 1.00 0.71 H new ATOM 258 N CYS A 17 5.169 2.310 -1.697 1.00 0.38 N ATOM 259 CA CYS A 17 6.443 1.727 -1.199 1.00 0.52 C ATOM 260 C CYS A 17 7.028 0.754 -2.221 1.00 0.66 C ATOM 261 O CYS A 17 6.315 0.144 -2.991 1.00 0.91 O ATOM 262 CB CYS A 17 6.195 0.984 0.114 1.00 0.75 C ATOM 263 SG CYS A 17 7.408 1.228 1.440 1.00 2.21 S ATOM 0 H CYS A 17 4.369 2.248 -1.067 1.00 0.38 H new ATOM 0 HA CYS A 17 7.151 2.540 -1.037 1.00 0.52 H new ATOM 0 HB2 CYS A 17 5.216 1.281 0.491 1.00 0.75 H new ATOM 0 HB3 CYS A 17 6.142 -0.082 -0.105 1.00 0.75 H new ATOM 268 N SER A 18 8.322 0.634 -2.194 1.00 0.56 N ATOM 269 CA SER A 18 9.015 -0.284 -3.142 1.00 0.70 C ATOM 270 C SER A 18 9.278 -1.646 -2.490 1.00 0.94 C ATOM 271 O SER A 18 9.170 -1.784 -1.288 1.00 1.00 O ATOM 272 CB SER A 18 10.361 0.371 -3.493 1.00 0.73 C ATOM 273 OG SER A 18 10.300 0.594 -4.894 1.00 2.61 O ATOM 0 H SER A 18 8.937 1.135 -1.552 1.00 0.56 H new ATOM 0 HA SER A 18 8.398 -0.447 -4.026 1.00 0.70 H new ATOM 0 HB2 SER A 18 10.500 1.305 -2.949 1.00 0.73 H new ATOM 0 HB3 SER A 18 11.197 -0.278 -3.231 1.00 0.73 H new ATOM 0 HG SER A 18 11.132 1.016 -5.195 1.00 2.61 H new ATOM 279 N PRO A 19 9.623 -2.635 -3.291 1.00 1.10 N ATOM 280 CA PRO A 19 9.899 -3.976 -2.762 1.00 1.33 C ATOM 281 C PRO A 19 10.832 -3.869 -1.562 1.00 1.36 C ATOM 282 O PRO A 19 11.728 -3.048 -1.544 1.00 1.36 O ATOM 283 CB PRO A 19 10.575 -4.718 -3.927 1.00 1.50 C ATOM 284 CG PRO A 19 10.394 -3.847 -5.196 1.00 1.34 C ATOM 285 CD PRO A 19 9.793 -2.503 -4.754 1.00 1.09 C ATOM 0 HA PRO A 19 9.004 -4.495 -2.420 1.00 1.33 H new ATOM 0 HB2 PRO A 19 11.633 -4.878 -3.718 1.00 1.50 H new ATOM 0 HB3 PRO A 19 10.126 -5.701 -4.069 1.00 1.50 H new ATOM 0 HG2 PRO A 19 11.351 -3.693 -5.695 1.00 1.34 H new ATOM 0 HG3 PRO A 19 9.738 -4.343 -5.911 1.00 1.34 H new ATOM 0 HD2 PRO A 19 10.453 -1.672 -5.003 1.00 1.09 H new ATOM 0 HD3 PRO A 19 8.840 -2.313 -5.248 1.00 1.09 H new ATOM 293 N GLY A 20 10.617 -4.699 -0.582 1.00 1.40 N ATOM 294 CA GLY A 20 11.495 -4.633 0.618 1.00 1.44 C ATOM 295 C GLY A 20 10.980 -3.499 1.502 1.00 1.40 C ATOM 296 O GLY A 20 10.756 -3.668 2.683 1.00 1.37 O ATOM 0 H GLY A 20 9.885 -5.409 -0.558 1.00 1.40 H new ATOM 0 HA2 GLY A 20 11.477 -5.579 1.159 1.00 1.44 H new ATOM 0 HA3 GLY A 20 12.530 -4.452 0.327 1.00 1.44 H new ATOM 300 N GLU A 21 10.808 -2.355 0.891 1.00 1.40 N ATOM 301 CA GLU A 21 10.307 -1.178 1.635 1.00 1.38 C ATOM 302 C GLU A 21 8.810 -1.356 1.886 1.00 1.42 C ATOM 303 O GLU A 21 8.052 -1.547 0.956 1.00 1.53 O ATOM 304 CB GLU A 21 10.522 0.049 0.736 1.00 1.40 C ATOM 305 CG GLU A 21 10.996 1.234 1.574 1.00 1.23 C ATOM 306 CD GLU A 21 12.401 0.947 2.106 1.00 0.96 C ATOM 307 OE1 GLU A 21 13.311 1.020 1.295 1.00 1.05 O ATOM 308 OE2 GLU A 21 12.487 0.671 3.291 1.00 1.03 O ATOM 0 H GLU A 21 10.996 -2.192 -0.098 1.00 1.40 H new ATOM 0 HA GLU A 21 10.824 -1.061 2.588 1.00 1.38 H new ATOM 0 HB2 GLU A 21 11.258 -0.179 -0.035 1.00 1.40 H new ATOM 0 HB3 GLU A 21 9.593 0.303 0.225 1.00 1.40 H new ATOM 0 HG2 GLU A 21 11.002 2.142 0.971 1.00 1.23 H new ATOM 0 HG3 GLU A 21 10.309 1.406 2.403 1.00 1.23 H new ATOM 315 N SER A 22 8.404 -1.300 3.128 1.00 1.41 N ATOM 316 CA SER A 22 6.952 -1.472 3.420 1.00 1.48 C ATOM 317 C SER A 22 6.497 -0.596 4.582 1.00 1.28 C ATOM 318 O SER A 22 5.574 -0.944 5.293 1.00 1.31 O ATOM 319 CB SER A 22 6.716 -2.937 3.799 1.00 1.64 C ATOM 320 OG SER A 22 6.779 -3.632 2.562 1.00 2.63 O ATOM 0 H SER A 22 9.003 -1.145 3.939 1.00 1.41 H new ATOM 0 HA SER A 22 6.385 -1.182 2.535 1.00 1.48 H new ATOM 0 HB2 SER A 22 7.474 -3.295 4.496 1.00 1.64 H new ATOM 0 HB3 SER A 22 5.749 -3.072 4.283 1.00 1.64 H new ATOM 0 HG SER A 22 6.638 -4.589 2.717 1.00 2.63 H new ATOM 326 N SER A 23 7.146 0.519 4.759 1.00 1.11 N ATOM 327 CA SER A 23 6.748 1.415 5.876 1.00 0.92 C ATOM 328 C SER A 23 6.934 2.877 5.507 1.00 0.71 C ATOM 329 O SER A 23 7.792 3.227 4.720 1.00 0.75 O ATOM 330 CB SER A 23 7.617 1.104 7.094 1.00 0.98 C ATOM 331 OG SER A 23 8.010 2.381 7.577 1.00 0.93 O ATOM 0 H SER A 23 7.925 0.845 4.187 1.00 1.11 H new ATOM 0 HA SER A 23 5.694 1.244 6.093 1.00 0.92 H new ATOM 0 HB2 SER A 23 7.061 0.547 7.848 1.00 0.98 H new ATOM 0 HB3 SER A 23 8.481 0.498 6.822 1.00 0.98 H new ATOM 0 HG SER A 23 8.782 2.282 8.173 1.00 0.93 H new ATOM 337 N CYS A 24 6.123 3.703 6.098 1.00 0.55 N ATOM 338 CA CYS A 24 6.214 5.158 5.812 1.00 0.34 C ATOM 339 C CYS A 24 7.015 5.858 6.906 1.00 0.28 C ATOM 340 O CYS A 24 7.008 5.427 8.042 1.00 0.26 O ATOM 341 CB CYS A 24 4.797 5.749 5.828 1.00 0.21 C ATOM 342 SG CYS A 24 3.648 5.326 4.493 1.00 0.48 S ATOM 0 H CYS A 24 5.401 3.434 6.767 1.00 0.55 H new ATOM 0 HA CYS A 24 6.697 5.301 4.845 1.00 0.34 H new ATOM 0 HB2 CYS A 24 4.330 5.456 6.768 1.00 0.21 H new ATOM 0 HB3 CYS A 24 4.894 6.834 5.845 1.00 0.21 H new ATOM 347 N TYR A 25 7.691 6.922 6.553 1.00 0.26 N ATOM 348 CA TYR A 25 8.485 7.641 7.584 1.00 0.22 C ATOM 349 C TYR A 25 8.429 9.143 7.388 1.00 0.22 C ATOM 350 O TYR A 25 8.583 9.638 6.283 1.00 0.31 O ATOM 351 CB TYR A 25 9.953 7.199 7.524 1.00 0.18 C ATOM 352 CG TYR A 25 10.683 7.906 6.376 1.00 0.19 C ATOM 353 CD1 TYR A 25 11.163 9.194 6.532 1.00 0.23 C ATOM 354 CD2 TYR A 25 10.897 7.256 5.181 1.00 0.21 C ATOM 355 CE1 TYR A 25 11.843 9.819 5.503 1.00 0.25 C ATOM 356 CE2 TYR A 25 11.578 7.880 4.155 1.00 0.26 C ATOM 357 CZ TYR A 25 12.056 9.164 4.309 1.00 0.26 C ATOM 358 OH TYR A 25 12.743 9.782 3.284 1.00 0.32 O ATOM 0 H TYR A 25 7.726 7.315 5.613 1.00 0.26 H new ATOM 0 HA TYR A 25 8.051 7.395 8.553 1.00 0.22 H new ATOM 0 HB2 TYR A 25 10.446 7.426 8.470 1.00 0.18 H new ATOM 0 HB3 TYR A 25 10.008 6.119 7.387 1.00 0.18 H new ATOM 0 HD1 TYR A 25 11.005 9.715 7.465 1.00 0.23 H new ATOM 0 HD2 TYR A 25 10.529 6.250 5.045 1.00 0.21 H new ATOM 0 HE1 TYR A 25 12.209 10.826 5.636 1.00 0.25 H new ATOM 0 HE2 TYR A 25 11.738 7.358 3.223 1.00 0.26 H new ATOM 0 HH TYR A 25 12.125 10.335 2.763 1.00 0.32 H new ATOM 368 N HIS A 26 8.195 9.833 8.479 1.00 0.22 N ATOM 369 CA HIS A 26 8.122 11.310 8.417 1.00 0.26 C ATOM 370 C HIS A 26 9.232 11.915 9.256 1.00 0.23 C ATOM 371 O HIS A 26 9.214 11.835 10.469 1.00 0.32 O ATOM 372 CB HIS A 26 6.790 11.796 8.996 1.00 0.41 C ATOM 373 CG HIS A 26 6.730 13.327 8.872 1.00 0.54 C ATOM 374 ND1 HIS A 26 6.023 14.105 9.587 1.00 0.72 N ATOM 375 CD2 HIS A 26 7.423 14.169 8.021 1.00 0.52 C ATOM 376 CE1 HIS A 26 6.225 15.331 9.253 1.00 0.78 C ATOM 377 NE2 HIS A 26 7.096 15.444 8.271 1.00 0.66 N ATOM 0 H HIS A 26 8.053 9.429 9.405 1.00 0.22 H new ATOM 0 HA HIS A 26 8.217 11.612 7.374 1.00 0.26 H new ATOM 0 HB2 HIS A 26 5.957 11.340 8.461 1.00 0.41 H new ATOM 0 HB3 HIS A 26 6.700 11.497 10.040 1.00 0.41 H new ATOM 0 HD1 HIS A 26 5.385 13.800 10.322 1.00 0.72 H new ATOM 0 HD2 HIS A 26 8.125 13.846 7.266 1.00 0.52 H new ATOM 0 HE1 HIS A 26 5.736 16.171 9.724 1.00 0.78 H new ATOM 385 N LYS A 27 10.166 12.508 8.591 1.00 0.15 N ATOM 386 CA LYS A 27 11.298 13.134 9.305 1.00 0.15 C ATOM 387 C LYS A 27 11.101 14.646 9.364 1.00 0.21 C ATOM 388 O LYS A 27 11.236 15.316 8.363 1.00 0.23 O ATOM 389 CB LYS A 27 12.548 12.809 8.485 1.00 0.12 C ATOM 390 CG LYS A 27 13.684 12.323 9.388 1.00 0.43 C ATOM 391 CD LYS A 27 14.832 11.806 8.506 1.00 0.64 C ATOM 392 CE LYS A 27 16.105 12.610 8.780 1.00 0.54 C ATOM 393 NZ LYS A 27 17.159 12.250 7.792 1.00 0.75 N ATOM 0 H LYS A 27 10.196 12.588 7.575 1.00 0.15 H new ATOM 0 HA LYS A 27 11.379 12.764 10.327 1.00 0.15 H new ATOM 0 HB2 LYS A 27 12.313 12.043 7.745 1.00 0.12 H new ATOM 0 HB3 LYS A 27 12.868 13.695 7.936 1.00 0.12 H new ATOM 0 HG2 LYS A 27 14.034 13.136 10.025 1.00 0.43 H new ATOM 0 HG3 LYS A 27 13.329 11.531 10.048 1.00 0.43 H new ATOM 0 HD2 LYS A 27 15.009 10.749 8.707 1.00 0.64 H new ATOM 0 HD3 LYS A 27 14.559 11.889 7.454 1.00 0.64 H new ATOM 0 HE2 LYS A 27 15.890 13.677 8.722 1.00 0.54 H new ATOM 0 HE3 LYS A 27 16.460 12.411 9.791 1.00 0.54 H new ATOM 0 HZ1 LYS A 27 18.019 12.801 7.986 1.00 0.75 H new ATOM 0 HZ2 LYS A 27 17.373 11.235 7.867 1.00 0.75 H new ATOM 0 HZ3 LYS A 27 16.821 12.462 6.831 1.00 0.75 H new ATOM 407 N GLN A 28 10.778 15.156 10.531 1.00 0.24 N ATOM 408 CA GLN A 28 10.570 16.628 10.655 1.00 0.30 C ATOM 409 C GLN A 28 11.532 17.231 11.659 1.00 0.33 C ATOM 410 O GLN A 28 11.715 16.708 12.743 1.00 0.43 O ATOM 411 CB GLN A 28 9.140 16.893 11.140 1.00 0.39 C ATOM 412 CG GLN A 28 9.004 18.377 11.504 1.00 0.42 C ATOM 413 CD GLN A 28 7.523 18.766 11.517 1.00 0.38 C ATOM 414 OE1 GLN A 28 6.936 19.047 10.386 1.00 1.36 O flip ATOM 415 NE2 GLN A 28 6.891 18.819 12.553 1.00 1.91 N flip ATOM 0 H GLN A 28 10.652 14.621 11.390 1.00 0.24 H new ATOM 0 HA GLN A 28 10.743 17.081 9.679 1.00 0.30 H new ATOM 0 HB2 GLN A 28 8.423 16.629 10.362 1.00 0.39 H new ATOM 0 HB3 GLN A 28 8.915 16.271 12.006 1.00 0.39 H new ATOM 0 HG2 GLN A 28 9.449 18.565 12.481 1.00 0.42 H new ATOM 0 HG3 GLN A 28 9.546 18.990 10.784 1.00 0.42 H new ATOM 0 HE21 GLN A 28 7.346 18.600 13.439 1.00 1.91 H new ATOM 0 HE22 GLN A 28 5.906 19.082 12.536 1.00 1.91 H new ATOM 424 N TRP A 29 12.132 18.325 11.277 1.00 0.27 N ATOM 425 CA TRP A 29 13.091 18.987 12.191 1.00 0.29 C ATOM 426 C TRP A 29 13.570 20.311 11.615 1.00 0.19 C ATOM 427 O TRP A 29 13.668 20.461 10.419 1.00 0.31 O ATOM 428 CB TRP A 29 14.302 18.060 12.391 1.00 0.32 C ATOM 429 CG TRP A 29 15.369 18.301 11.310 1.00 0.26 C ATOM 430 CD1 TRP A 29 16.366 19.185 11.416 1.00 0.42 C ATOM 431 CD2 TRP A 29 15.515 17.601 10.187 1.00 0.22 C ATOM 432 NE1 TRP A 29 17.107 18.976 10.337 1.00 0.52 N ATOM 433 CE2 TRP A 29 16.655 18.013 9.518 1.00 0.43 C ATOM 434 CE3 TRP A 29 14.728 16.622 9.635 1.00 0.13 C ATOM 435 CZ2 TRP A 29 17.005 17.451 8.320 1.00 0.51 C ATOM 436 CZ3 TRP A 29 15.077 16.062 8.427 1.00 0.22 C ATOM 437 CH2 TRP A 29 16.217 16.474 7.770 1.00 0.39 C ATOM 0 H TRP A 29 11.998 18.783 10.376 1.00 0.27 H new ATOM 0 HA TRP A 29 12.593 19.184 13.140 1.00 0.29 H new ATOM 0 HB2 TRP A 29 14.734 18.229 13.377 1.00 0.32 H new ATOM 0 HB3 TRP A 29 13.977 17.020 12.360 1.00 0.32 H new ATOM 0 HD1 TRP A 29 16.531 19.906 12.203 1.00 0.42 H new ATOM 0 HE1 TRP A 29 17.956 19.507 10.144 1.00 0.52 H new ATOM 0 HE3 TRP A 29 13.837 16.291 10.147 1.00 0.13 H new ATOM 0 HZ2 TRP A 29 17.899 17.777 7.810 1.00 0.51 H new ATOM 0 HZ3 TRP A 29 14.454 15.295 7.991 1.00 0.22 H new ATOM 0 HH2 TRP A 29 16.488 16.028 6.825 1.00 0.39 H new ATOM 448 N SER A 30 13.830 21.253 12.482 1.00 0.15 N ATOM 449 CA SER A 30 14.306 22.581 12.008 1.00 0.27 C ATOM 450 C SER A 30 15.818 22.679 12.177 1.00 0.32 C ATOM 451 O SER A 30 16.381 22.083 13.073 1.00 0.44 O ATOM 452 CB SER A 30 13.637 23.671 12.857 1.00 0.41 C ATOM 453 OG SER A 30 13.888 24.872 12.142 1.00 0.69 O ATOM 0 H SER A 30 13.733 21.159 13.493 1.00 0.15 H new ATOM 0 HA SER A 30 14.053 22.707 10.955 1.00 0.27 H new ATOM 0 HB2 SER A 30 12.568 23.489 12.968 1.00 0.41 H new ATOM 0 HB3 SER A 30 14.060 23.709 13.861 1.00 0.41 H new ATOM 0 HG SER A 30 13.488 25.628 12.621 1.00 0.69 H new ATOM 459 N ASP A 31 16.453 23.429 11.314 1.00 0.59 N ATOM 460 CA ASP A 31 17.933 23.560 11.429 1.00 0.89 C ATOM 461 C ASP A 31 18.419 24.940 10.972 1.00 0.92 C ATOM 462 O ASP A 31 17.944 25.954 11.441 1.00 0.77 O ATOM 463 CB ASP A 31 18.574 22.476 10.549 1.00 1.41 C ATOM 464 CG ASP A 31 20.029 22.262 10.982 1.00 1.80 C ATOM 465 OD1 ASP A 31 20.842 23.082 10.589 1.00 2.40 O ATOM 466 OD2 ASP A 31 20.245 21.289 11.684 1.00 2.94 O ATOM 0 H ASP A 31 16.020 23.947 10.549 1.00 0.59 H new ATOM 0 HA ASP A 31 18.218 23.442 12.474 1.00 0.89 H new ATOM 0 HB2 ASP A 31 18.016 21.544 10.637 1.00 1.41 H new ATOM 0 HB3 ASP A 31 18.535 22.773 9.501 1.00 1.41 H new ATOM 471 N PHE A 32 19.362 24.949 10.066 1.00 1.21 N ATOM 472 CA PHE A 32 19.893 26.244 9.568 1.00 1.35 C ATOM 473 C PHE A 32 18.969 26.846 8.509 1.00 1.38 C ATOM 474 O PHE A 32 18.687 28.027 8.533 1.00 1.28 O ATOM 475 CB PHE A 32 21.281 25.978 8.965 1.00 1.52 C ATOM 476 CG PHE A 32 21.345 26.496 7.528 1.00 1.41 C ATOM 477 CD1 PHE A 32 21.679 27.813 7.271 1.00 2.70 C ATOM 478 CD2 PHE A 32 21.108 25.642 6.468 1.00 2.80 C ATOM 479 CE1 PHE A 32 21.780 28.267 5.972 1.00 3.09 C ATOM 480 CE2 PHE A 32 21.207 26.097 5.169 1.00 2.49 C ATOM 481 CZ PHE A 32 21.544 27.408 4.921 1.00 1.63 C ATOM 0 H PHE A 32 19.783 24.117 9.653 1.00 1.21 H new ATOM 0 HA PHE A 32 19.957 26.957 10.390 1.00 1.35 H new ATOM 0 HB2 PHE A 32 22.046 26.466 9.569 1.00 1.52 H new ATOM 0 HB3 PHE A 32 21.494 24.909 8.983 1.00 1.52 H new ATOM 0 HD1 PHE A 32 21.862 28.490 8.092 1.00 2.70 H new ATOM 0 HD2 PHE A 32 20.844 24.612 6.657 1.00 2.80 H new ATOM 0 HE1 PHE A 32 22.044 29.296 5.779 1.00 3.09 H new ATOM 0 HE2 PHE A 32 21.020 25.423 4.346 1.00 2.49 H new ATOM 0 HZ PHE A 32 21.623 27.763 3.904 1.00 1.63 H new ATOM 491 N ARG A 33 18.515 26.029 7.600 1.00 1.67 N ATOM 492 CA ARG A 33 17.609 26.549 6.544 1.00 1.74 C ATOM 493 C ARG A 33 16.240 26.893 7.129 1.00 1.69 C ATOM 494 O ARG A 33 15.530 27.727 6.602 1.00 1.77 O ATOM 495 CB ARG A 33 17.425 25.449 5.493 1.00 1.74 C ATOM 496 CG ARG A 33 17.786 26.004 4.118 1.00 1.44 C ATOM 497 CD ARG A 33 17.570 24.913 3.070 1.00 1.40 C ATOM 498 NE ARG A 33 16.175 24.406 3.186 1.00 1.78 N ATOM 499 CZ ARG A 33 15.190 25.156 2.777 1.00 1.38 C ATOM 500 NH1 ARG A 33 14.852 26.194 3.492 1.00 3.13 N ATOM 501 NH2 ARG A 33 14.576 24.840 1.670 1.00 1.45 N ATOM 0 H ARG A 33 18.730 25.034 7.544 1.00 1.67 H new ATOM 0 HA ARG A 33 18.043 27.449 6.108 1.00 1.74 H new ATOM 0 HB2 ARG A 33 18.057 24.593 5.730 1.00 1.74 H new ATOM 0 HB3 ARG A 33 16.394 25.095 5.496 1.00 1.74 H new ATOM 0 HG2 ARG A 33 17.170 26.873 3.889 1.00 1.44 H new ATOM 0 HG3 ARG A 33 18.824 26.337 4.107 1.00 1.44 H new ATOM 0 HD2 ARG A 33 17.745 25.310 2.070 1.00 1.40 H new ATOM 0 HD3 ARG A 33 18.281 24.100 3.219 1.00 1.40 H new ATOM 0 HE ARG A 33 15.992 23.483 3.581 1.00 1.78 H new ATOM 0 HH11 ARG A 33 15.356 26.406 4.353 1.00 3.13 H new ATOM 0 HH12 ARG A 33 14.084 26.794 3.190 1.00 3.13 H new ATOM 0 HH21 ARG A 33 14.869 24.019 1.141 1.00 1.45 H new ATOM 0 HH22 ARG A 33 13.803 25.414 1.334 1.00 1.45 H new ATOM 515 N GLY A 34 15.902 26.237 8.208 1.00 1.58 N ATOM 516 CA GLY A 34 14.584 26.496 8.861 1.00 1.53 C ATOM 517 C GLY A 34 13.828 25.176 9.014 1.00 1.41 C ATOM 518 O GLY A 34 14.436 24.134 9.150 1.00 2.20 O ATOM 0 H GLY A 34 16.481 25.533 8.666 1.00 1.58 H new ATOM 0 HA2 GLY A 34 14.733 26.958 9.837 1.00 1.53 H new ATOM 0 HA3 GLY A 34 14.000 27.196 8.263 1.00 1.53 H new ATOM 522 N THR A 35 12.525 25.232 8.977 1.00 0.86 N ATOM 523 CA THR A 35 11.758 23.967 9.121 1.00 0.70 C ATOM 524 C THR A 35 12.067 23.023 7.963 1.00 0.80 C ATOM 525 O THR A 35 11.759 23.309 6.822 1.00 1.24 O ATOM 526 CB THR A 35 10.261 24.279 9.128 1.00 0.82 C ATOM 527 OG1 THR A 35 10.100 25.342 10.053 1.00 0.78 O ATOM 528 CG2 THR A 35 9.470 23.111 9.738 1.00 0.76 C ATOM 0 H THR A 35 11.970 26.079 8.856 1.00 0.86 H new ATOM 0 HA THR A 35 12.044 23.487 10.057 1.00 0.70 H new ATOM 0 HB THR A 35 9.920 24.487 8.114 1.00 0.82 H new ATOM 0 HG1 THR A 35 9.154 25.592 10.102 1.00 0.78 H new ATOM 0 HG21 THR A 35 8.407 23.351 9.735 1.00 0.76 H new ATOM 0 HG22 THR A 35 9.641 22.209 9.150 1.00 0.76 H new ATOM 0 HG23 THR A 35 9.801 22.943 10.763 1.00 0.76 H new ATOM 536 N ILE A 36 12.663 21.911 8.293 1.00 0.41 N ATOM 537 CA ILE A 36 13.019 20.907 7.254 1.00 0.48 C ATOM 538 C ILE A 36 12.186 19.630 7.446 1.00 0.45 C ATOM 539 O ILE A 36 12.092 19.122 8.546 1.00 0.30 O ATOM 540 CB ILE A 36 14.512 20.615 7.435 1.00 0.48 C ATOM 541 CG1 ILE A 36 15.324 21.544 6.536 1.00 0.62 C ATOM 542 CG2 ILE A 36 14.819 19.170 7.048 1.00 0.50 C ATOM 543 CD1 ILE A 36 16.806 21.465 6.915 1.00 0.68 C ATOM 0 H ILE A 36 12.920 21.654 9.246 1.00 0.41 H new ATOM 0 HA ILE A 36 12.813 21.277 6.250 1.00 0.48 H new ATOM 0 HB ILE A 36 14.775 20.775 8.481 1.00 0.48 H new ATOM 0 HG12 ILE A 36 15.191 21.263 5.491 1.00 0.62 H new ATOM 0 HG13 ILE A 36 14.967 22.569 6.639 1.00 0.62 H new ATOM 0 HG21 ILE A 36 15.883 18.976 7.181 1.00 0.50 H new ATOM 0 HG22 ILE A 36 14.245 18.494 7.681 1.00 0.50 H new ATOM 0 HG23 ILE A 36 14.548 19.007 6.005 1.00 0.50 H new ATOM 0 HD11 ILE A 36 17.382 22.129 6.271 1.00 0.68 H new ATOM 0 HD12 ILE A 36 16.932 21.768 7.955 1.00 0.68 H new ATOM 0 HD13 ILE A 36 17.160 20.442 6.789 1.00 0.68 H new ATOM 555 N ILE A 37 11.594 19.139 6.373 1.00 0.63 N ATOM 556 CA ILE A 37 10.765 17.894 6.491 1.00 0.63 C ATOM 557 C ILE A 37 11.080 16.875 5.395 1.00 0.69 C ATOM 558 O ILE A 37 10.806 17.107 4.234 1.00 0.98 O ATOM 559 CB ILE A 37 9.272 18.255 6.368 1.00 0.70 C ATOM 560 CG1 ILE A 37 8.743 18.812 7.691 1.00 0.63 C ATOM 561 CG2 ILE A 37 8.479 16.972 6.037 1.00 0.78 C ATOM 562 CD1 ILE A 37 7.725 19.916 7.389 1.00 0.82 C ATOM 0 H ILE A 37 11.649 19.541 5.437 1.00 0.63 H new ATOM 0 HA ILE A 37 10.998 17.453 7.460 1.00 0.63 H new ATOM 0 HB ILE A 37 9.155 19.005 5.586 1.00 0.70 H new ATOM 0 HG12 ILE A 37 8.277 18.019 8.275 1.00 0.63 H new ATOM 0 HG13 ILE A 37 9.564 19.208 8.289 1.00 0.63 H new ATOM 0 HG21 ILE A 37 7.420 17.212 5.947 1.00 0.78 H new ATOM 0 HG22 ILE A 37 8.838 16.555 5.096 1.00 0.78 H new ATOM 0 HG23 ILE A 37 8.619 16.242 6.834 1.00 0.78 H new ATOM 0 HD11 ILE A 37 7.340 20.322 8.325 1.00 0.82 H new ATOM 0 HD12 ILE A 37 8.208 20.711 6.820 1.00 0.82 H new ATOM 0 HD13 ILE A 37 6.902 19.502 6.807 1.00 0.82 H new ATOM 574 N GLU A 38 11.648 15.766 5.794 1.00 0.42 N ATOM 575 CA GLU A 38 11.990 14.703 4.810 1.00 0.47 C ATOM 576 C GLU A 38 11.013 13.549 4.997 1.00 0.57 C ATOM 577 O GLU A 38 10.929 12.981 6.065 1.00 1.27 O ATOM 578 CB GLU A 38 13.409 14.200 5.081 1.00 0.47 C ATOM 579 CG GLU A 38 14.355 14.757 4.023 1.00 0.63 C ATOM 580 CD GLU A 38 15.799 14.429 4.408 1.00 3.17 C ATOM 581 OE1 GLU A 38 16.034 13.268 4.698 1.00 3.52 O ATOM 582 OE2 GLU A 38 16.587 15.361 4.393 1.00 4.68 O ATOM 0 H GLU A 38 11.889 15.553 6.762 1.00 0.42 H new ATOM 0 HA GLU A 38 11.930 15.096 3.795 1.00 0.47 H new ATOM 0 HB2 GLU A 38 13.733 14.511 6.074 1.00 0.47 H new ATOM 0 HB3 GLU A 38 13.429 13.110 5.065 1.00 0.47 H new ATOM 0 HG2 GLU A 38 14.121 14.329 3.048 1.00 0.63 H new ATOM 0 HG3 GLU A 38 14.226 15.836 3.936 1.00 0.63 H new ATOM 589 N ARG A 39 10.301 13.228 3.955 1.00 0.23 N ATOM 590 CA ARG A 39 9.314 12.115 4.044 1.00 0.20 C ATOM 591 C ARG A 39 9.559 11.056 2.964 1.00 0.28 C ATOM 592 O ARG A 39 10.312 11.277 2.034 1.00 0.33 O ATOM 593 CB ARG A 39 7.927 12.733 3.826 1.00 0.11 C ATOM 594 CG ARG A 39 8.040 13.884 2.819 1.00 0.14 C ATOM 595 CD ARG A 39 6.640 14.331 2.380 1.00 0.19 C ATOM 596 NE ARG A 39 6.065 15.244 3.414 1.00 0.25 N ATOM 597 CZ ARG A 39 5.999 16.532 3.177 1.00 0.23 C ATOM 598 NH1 ARG A 39 7.105 17.223 3.124 1.00 0.59 N ATOM 599 NH2 ARG A 39 4.828 17.085 3.005 1.00 0.60 N ATOM 0 H ARG A 39 10.359 13.687 3.046 1.00 0.23 H new ATOM 0 HA ARG A 39 9.402 11.625 5.014 1.00 0.20 H new ATOM 0 HB2 ARG A 39 7.233 11.978 3.457 1.00 0.11 H new ATOM 0 HB3 ARG A 39 7.526 13.099 4.771 1.00 0.11 H new ATOM 0 HG2 ARG A 39 8.575 14.721 3.268 1.00 0.14 H new ATOM 0 HG3 ARG A 39 8.618 13.565 1.952 1.00 0.14 H new ATOM 0 HD2 ARG A 39 6.694 14.841 1.418 1.00 0.19 H new ATOM 0 HD3 ARG A 39 5.994 13.463 2.245 1.00 0.19 H new ATOM 0 HE ARG A 39 5.726 14.867 4.299 1.00 0.25 H new ATOM 0 HH11 ARG A 39 8.003 16.760 3.266 1.00 0.59 H new ATOM 0 HH12 ARG A 39 7.072 18.226 2.941 1.00 0.59 H new ATOM 0 HH21 ARG A 39 3.983 16.516 3.056 1.00 0.60 H new ATOM 0 HH22 ARG A 39 4.759 18.086 2.820 1.00 0.60 H new ATOM 613 N GLY A 40 8.919 9.921 3.113 1.00 0.30 N ATOM 614 CA GLY A 40 9.101 8.828 2.099 1.00 0.36 C ATOM 615 C GLY A 40 8.977 7.446 2.754 1.00 0.37 C ATOM 616 O GLY A 40 8.645 7.346 3.919 1.00 0.37 O ATOM 0 H GLY A 40 8.285 9.703 3.882 1.00 0.30 H new ATOM 0 HA2 GLY A 40 8.355 8.930 1.311 1.00 0.36 H new ATOM 0 HA3 GLY A 40 10.078 8.924 1.626 1.00 0.36 H new ATOM 620 N CYS A 41 9.215 6.405 1.983 1.00 0.36 N ATOM 621 CA CYS A 41 9.116 5.028 2.562 1.00 0.35 C ATOM 622 C CYS A 41 10.505 4.452 2.858 1.00 0.33 C ATOM 623 O CYS A 41 11.340 4.377 1.978 1.00 0.40 O ATOM 624 CB CYS A 41 8.430 4.103 1.541 1.00 0.38 C ATOM 625 SG CYS A 41 7.048 3.090 2.134 1.00 0.88 S ATOM 0 H CYS A 41 9.469 6.450 0.996 1.00 0.36 H new ATOM 0 HA CYS A 41 8.546 5.090 3.489 1.00 0.35 H new ATOM 0 HB2 CYS A 41 8.068 4.719 0.718 1.00 0.38 H new ATOM 0 HB3 CYS A 41 9.186 3.434 1.130 1.00 0.38 H new ATOM 630 N GLY A 42 10.724 4.062 4.094 1.00 0.57 N ATOM 631 CA GLY A 42 12.057 3.483 4.467 1.00 0.60 C ATOM 632 C GLY A 42 12.715 4.251 5.622 1.00 0.57 C ATOM 633 O GLY A 42 13.755 4.852 5.444 1.00 0.61 O ATOM 0 H GLY A 42 10.045 4.119 4.853 1.00 0.57 H new ATOM 0 HA2 GLY A 42 11.932 2.438 4.751 1.00 0.60 H new ATOM 0 HA3 GLY A 42 12.716 3.500 3.599 1.00 0.60 H new ATOM 637 N CYS A 43 12.103 4.180 6.780 1.00 0.50 N ATOM 638 CA CYS A 43 12.644 4.885 7.987 1.00 0.45 C ATOM 639 C CYS A 43 14.183 4.971 7.982 1.00 0.48 C ATOM 640 O CYS A 43 14.848 4.037 8.386 1.00 0.47 O ATOM 641 CB CYS A 43 12.229 4.063 9.215 1.00 0.40 C ATOM 642 SG CYS A 43 10.460 3.941 9.570 1.00 0.44 S ATOM 0 H CYS A 43 11.242 3.658 6.943 1.00 0.50 H new ATOM 0 HA CYS A 43 12.251 5.902 7.996 1.00 0.45 H new ATOM 0 HB2 CYS A 43 12.619 3.053 9.093 1.00 0.40 H new ATOM 0 HB3 CYS A 43 12.720 4.491 10.089 1.00 0.40 H new ATOM 647 N PRO A 44 14.734 6.085 7.522 1.00 0.53 N ATOM 648 CA PRO A 44 16.196 6.254 7.482 1.00 0.58 C ATOM 649 C PRO A 44 16.734 6.604 8.870 1.00 0.58 C ATOM 650 O PRO A 44 16.026 7.172 9.677 1.00 1.00 O ATOM 651 CB PRO A 44 16.414 7.456 6.546 1.00 0.59 C ATOM 652 CG PRO A 44 15.038 8.136 6.332 1.00 0.66 C ATOM 653 CD PRO A 44 13.977 7.241 6.986 1.00 0.56 C ATOM 0 HA PRO A 44 16.702 5.347 7.151 1.00 0.58 H new ATOM 0 HB2 PRO A 44 17.125 8.158 6.983 1.00 0.59 H new ATOM 0 HB3 PRO A 44 16.832 7.130 5.594 1.00 0.59 H new ATOM 0 HG2 PRO A 44 15.028 9.131 6.777 1.00 0.66 H new ATOM 0 HG3 PRO A 44 14.833 8.261 5.269 1.00 0.66 H new ATOM 0 HD2 PRO A 44 13.448 7.770 7.779 1.00 0.56 H new ATOM 0 HD3 PRO A 44 13.228 6.922 6.261 1.00 0.56 H new ATOM 661 N THR A 45 17.966 6.266 9.132 1.00 0.45 N ATOM 662 CA THR A 45 18.525 6.591 10.472 1.00 0.49 C ATOM 663 C THR A 45 18.624 8.103 10.642 1.00 0.47 C ATOM 664 O THR A 45 18.772 8.824 9.675 1.00 0.51 O ATOM 665 CB THR A 45 19.921 5.980 10.588 1.00 0.62 C ATOM 666 OG1 THR A 45 19.967 4.966 9.600 1.00 0.88 O ATOM 667 CG2 THR A 45 20.072 5.232 11.916 1.00 0.88 C ATOM 0 H THR A 45 18.599 5.788 8.490 1.00 0.45 H new ATOM 0 HA THR A 45 17.872 6.186 11.245 1.00 0.49 H new ATOM 0 HB THR A 45 20.678 6.759 10.497 1.00 0.62 H new ATOM 0 HG1 THR A 45 20.845 4.530 9.619 1.00 0.88 H new ATOM 0 HG21 THR A 45 21.072 4.804 11.981 1.00 0.88 H new ATOM 0 HG22 THR A 45 19.920 5.925 12.743 1.00 0.88 H new ATOM 0 HG23 THR A 45 19.331 4.434 11.970 1.00 0.88 H new ATOM 675 N VAL A 46 18.546 8.558 11.864 1.00 0.48 N ATOM 676 CA VAL A 46 18.629 10.021 12.099 1.00 0.45 C ATOM 677 C VAL A 46 19.356 10.353 13.397 1.00 0.78 C ATOM 678 O VAL A 46 19.909 9.490 14.051 1.00 0.95 O ATOM 679 CB VAL A 46 17.198 10.540 12.219 1.00 0.24 C ATOM 680 CG1 VAL A 46 16.373 10.014 11.046 1.00 0.15 C ATOM 681 CG2 VAL A 46 16.596 10.019 13.524 1.00 0.57 C ATOM 0 H VAL A 46 18.430 7.984 12.699 1.00 0.48 H new ATOM 0 HA VAL A 46 19.179 10.477 11.276 1.00 0.45 H new ATOM 0 HB VAL A 46 17.195 11.630 12.211 1.00 0.24 H new ATOM 0 HG11 VAL A 46 15.350 10.382 11.127 1.00 0.15 H new ATOM 0 HG12 VAL A 46 16.810 10.360 10.109 1.00 0.15 H new ATOM 0 HG13 VAL A 46 16.369 8.924 11.064 1.00 0.15 H new ATOM 0 HG21 VAL A 46 15.573 10.382 13.623 1.00 0.57 H new ATOM 0 HG22 VAL A 46 16.595 8.929 13.515 1.00 0.57 H new ATOM 0 HG23 VAL A 46 17.190 10.374 14.366 1.00 0.57 H new ATOM 691 N LYS A 47 19.329 11.615 13.736 1.00 0.89 N ATOM 692 CA LYS A 47 19.997 12.075 14.981 1.00 1.26 C ATOM 693 C LYS A 47 18.928 12.401 16.042 1.00 1.40 C ATOM 694 O LYS A 47 17.818 12.754 15.695 1.00 1.29 O ATOM 695 CB LYS A 47 20.770 13.361 14.639 1.00 1.44 C ATOM 696 CG LYS A 47 21.918 13.035 13.680 1.00 1.45 C ATOM 697 CD LYS A 47 22.803 14.275 13.538 1.00 1.78 C ATOM 698 CE LYS A 47 23.855 14.027 12.459 1.00 1.47 C ATOM 699 NZ LYS A 47 23.203 13.592 11.193 1.00 1.77 N ATOM 0 H LYS A 47 18.869 12.349 13.198 1.00 0.89 H new ATOM 0 HA LYS A 47 20.665 11.306 15.368 1.00 1.26 H new ATOM 0 HB2 LYS A 47 20.099 14.090 14.184 1.00 1.44 H new ATOM 0 HB3 LYS A 47 21.162 13.814 15.550 1.00 1.44 H new ATOM 0 HG2 LYS A 47 22.501 12.196 14.059 1.00 1.45 H new ATOM 0 HG3 LYS A 47 21.526 12.737 12.708 1.00 1.45 H new ATOM 0 HD2 LYS A 47 22.195 15.141 13.276 1.00 1.78 H new ATOM 0 HD3 LYS A 47 23.287 14.501 14.488 1.00 1.78 H new ATOM 0 HE2 LYS A 47 24.430 14.937 12.286 1.00 1.47 H new ATOM 0 HE3 LYS A 47 24.558 13.265 12.795 1.00 1.47 H new ATOM 0 HZ1 LYS A 47 23.824 13.813 10.389 1.00 1.77 H new ATOM 0 HZ2 LYS A 47 23.030 12.567 11.226 1.00 1.77 H new ATOM 0 HZ3 LYS A 47 22.298 14.092 11.079 1.00 1.77 H new ATOM 713 N PRO A 48 19.261 12.278 17.315 1.00 1.71 N ATOM 714 CA PRO A 48 18.292 12.575 18.385 1.00 1.95 C ATOM 715 C PRO A 48 17.644 13.948 18.199 1.00 2.05 C ATOM 716 O PRO A 48 16.468 14.125 18.448 1.00 4.12 O ATOM 717 CB PRO A 48 19.129 12.563 19.677 1.00 2.28 C ATOM 718 CG PRO A 48 20.549 12.058 19.316 1.00 2.27 C ATOM 719 CD PRO A 48 20.596 11.854 17.796 1.00 1.91 C ATOM 0 HA PRO A 48 17.476 11.853 18.394 1.00 1.95 H new ATOM 0 HB2 PRO A 48 19.177 13.562 20.110 1.00 2.28 H new ATOM 0 HB3 PRO A 48 18.671 11.914 20.423 1.00 2.28 H new ATOM 0 HG2 PRO A 48 21.303 12.780 19.629 1.00 2.27 H new ATOM 0 HG3 PRO A 48 20.767 11.124 19.835 1.00 2.27 H new ATOM 0 HD2 PRO A 48 21.388 12.450 17.341 1.00 1.91 H new ATOM 0 HD3 PRO A 48 20.795 10.813 17.543 1.00 1.91 H new ATOM 727 N GLY A 49 18.432 14.891 17.767 1.00 0.73 N ATOM 728 CA GLY A 49 17.892 16.268 17.553 1.00 0.81 C ATOM 729 C GLY A 49 16.883 16.310 16.392 1.00 0.89 C ATOM 730 O GLY A 49 16.551 17.373 15.905 1.00 1.86 O ATOM 0 H GLY A 49 19.422 14.772 17.553 1.00 0.73 H new ATOM 0 HA2 GLY A 49 17.410 16.616 18.467 1.00 0.81 H new ATOM 0 HA3 GLY A 49 18.714 16.953 17.346 1.00 0.81 H new ATOM 734 N ILE A 50 16.425 15.158 15.974 1.00 0.53 N ATOM 735 CA ILE A 50 15.440 15.105 14.851 1.00 0.46 C ATOM 736 C ILE A 50 14.250 14.234 15.251 1.00 0.61 C ATOM 737 O ILE A 50 14.417 13.246 15.940 1.00 0.74 O ATOM 738 CB ILE A 50 16.154 14.516 13.627 1.00 0.41 C ATOM 739 CG1 ILE A 50 17.410 15.343 13.356 1.00 0.35 C ATOM 740 CG2 ILE A 50 15.238 14.623 12.403 1.00 0.33 C ATOM 741 CD1 ILE A 50 18.066 14.906 12.042 1.00 0.36 C ATOM 0 H ILE A 50 16.690 14.252 16.361 1.00 0.53 H new ATOM 0 HA ILE A 50 15.065 16.101 14.617 1.00 0.46 H new ATOM 0 HB ILE A 50 16.407 13.472 13.814 1.00 0.41 H new ATOM 0 HG12 ILE A 50 17.152 16.401 13.307 1.00 0.35 H new ATOM 0 HG13 ILE A 50 18.115 15.225 14.179 1.00 0.35 H new ATOM 0 HG21 ILE A 50 15.744 14.205 11.533 1.00 0.33 H new ATOM 0 HG22 ILE A 50 14.317 14.070 12.588 1.00 0.33 H new ATOM 0 HG23 ILE A 50 15.001 15.670 12.217 1.00 0.33 H new ATOM 0 HD11 ILE A 50 18.959 15.505 11.864 1.00 0.36 H new ATOM 0 HD12 ILE A 50 18.342 13.853 12.106 1.00 0.36 H new ATOM 0 HD13 ILE A 50 17.364 15.048 11.220 1.00 0.36 H new ATOM 753 N LYS A 51 13.071 14.609 14.813 1.00 0.61 N ATOM 754 CA LYS A 51 11.872 13.804 15.173 1.00 0.76 C ATOM 755 C LYS A 51 11.466 12.846 14.060 1.00 0.74 C ATOM 756 O LYS A 51 10.829 13.239 13.102 1.00 1.28 O ATOM 757 CB LYS A 51 10.709 14.770 15.425 1.00 0.80 C ATOM 758 CG LYS A 51 11.193 15.917 16.312 1.00 1.38 C ATOM 759 CD LYS A 51 9.980 16.690 16.836 1.00 1.06 C ATOM 760 CE LYS A 51 10.465 17.909 17.621 1.00 2.26 C ATOM 761 NZ LYS A 51 9.317 18.614 18.257 1.00 3.17 N ATOM 0 H LYS A 51 12.893 15.427 14.230 1.00 0.61 H new ATOM 0 HA LYS A 51 12.112 13.211 16.056 1.00 0.76 H new ATOM 0 HB2 LYS A 51 10.332 15.160 14.479 1.00 0.80 H new ATOM 0 HB3 LYS A 51 9.883 14.246 15.906 1.00 0.80 H new ATOM 0 HG2 LYS A 51 11.779 15.527 17.144 1.00 1.38 H new ATOM 0 HG3 LYS A 51 11.846 16.581 15.746 1.00 1.38 H new ATOM 0 HD2 LYS A 51 9.347 17.005 16.006 1.00 1.06 H new ATOM 0 HD3 LYS A 51 9.373 16.049 17.475 1.00 1.06 H new ATOM 0 HE2 LYS A 51 11.176 17.596 18.386 1.00 2.26 H new ATOM 0 HE3 LYS A 51 10.993 18.591 16.955 1.00 2.26 H new ATOM 0 HZ1 LYS A 51 9.666 19.439 18.786 1.00 3.17 H new ATOM 0 HZ2 LYS A 51 8.653 18.930 17.522 1.00 3.17 H new ATOM 0 HZ3 LYS A 51 8.830 17.966 18.909 1.00 3.17 H new ATOM 775 N LEU A 52 11.842 11.607 14.211 1.00 0.53 N ATOM 776 CA LEU A 52 11.488 10.604 13.175 1.00 0.50 C ATOM 777 C LEU A 52 10.243 9.836 13.605 1.00 0.54 C ATOM 778 O LEU A 52 10.291 9.008 14.492 1.00 0.67 O ATOM 779 CB LEU A 52 12.667 9.630 13.013 1.00 0.56 C ATOM 780 CG LEU A 52 12.219 8.369 12.260 1.00 0.74 C ATOM 781 CD1 LEU A 52 11.627 8.760 10.907 1.00 0.74 C ATOM 782 CD2 LEU A 52 13.433 7.470 12.023 1.00 0.78 C ATOM 0 H LEU A 52 12.376 11.249 15.003 1.00 0.53 H new ATOM 0 HA LEU A 52 11.284 11.104 12.228 1.00 0.50 H new ATOM 0 HB2 LEU A 52 13.477 10.117 12.470 1.00 0.56 H new ATOM 0 HB3 LEU A 52 13.059 9.357 13.993 1.00 0.56 H new ATOM 0 HG LEU A 52 11.469 7.843 12.851 1.00 0.74 H new ATOM 0 HD11 LEU A 52 11.310 7.863 10.375 1.00 0.74 H new ATOM 0 HD12 LEU A 52 10.768 9.413 11.061 1.00 0.74 H new ATOM 0 HD13 LEU A 52 12.380 9.284 10.318 1.00 0.74 H new ATOM 0 HD21 LEU A 52 13.122 6.572 11.489 1.00 0.78 H new ATOM 0 HD22 LEU A 52 14.173 8.007 11.430 1.00 0.78 H new ATOM 0 HD23 LEU A 52 13.870 7.189 12.981 1.00 0.78 H new ATOM 794 N SER A 53 9.156 10.130 12.955 1.00 0.45 N ATOM 795 CA SER A 53 7.880 9.446 13.284 1.00 0.48 C ATOM 796 C SER A 53 7.561 8.426 12.197 1.00 0.50 C ATOM 797 O SER A 53 7.210 8.791 11.092 1.00 0.54 O ATOM 798 CB SER A 53 6.773 10.507 13.328 1.00 0.55 C ATOM 799 OG SER A 53 7.410 11.690 12.866 1.00 1.44 O ATOM 0 H SER A 53 9.096 10.819 12.205 1.00 0.45 H new ATOM 0 HA SER A 53 7.956 8.934 14.243 1.00 0.48 H new ATOM 0 HB2 SER A 53 5.932 10.232 12.692 1.00 0.55 H new ATOM 0 HB3 SER A 53 6.381 10.633 14.337 1.00 0.55 H new ATOM 0 HG SER A 53 6.765 12.428 12.861 1.00 1.44 H new ATOM 805 N CYS A 54 7.688 7.168 12.533 1.00 0.48 N ATOM 806 CA CYS A 54 7.400 6.108 11.527 1.00 0.50 C ATOM 807 C CYS A 54 6.061 5.408 11.753 1.00 0.45 C ATOM 808 O CYS A 54 5.677 5.111 12.868 1.00 0.41 O ATOM 809 CB CYS A 54 8.522 5.066 11.610 1.00 0.57 C ATOM 810 SG CYS A 54 10.099 5.485 10.821 1.00 0.57 S ATOM 0 H CYS A 54 7.976 6.833 13.452 1.00 0.48 H new ATOM 0 HA CYS A 54 7.346 6.584 10.548 1.00 0.50 H new ATOM 0 HB2 CYS A 54 8.715 4.860 12.663 1.00 0.57 H new ATOM 0 HB3 CYS A 54 8.157 4.140 11.166 1.00 0.57 H new ATOM 815 N CYS A 55 5.379 5.169 10.663 1.00 0.50 N ATOM 816 CA CYS A 55 4.058 4.488 10.730 1.00 0.53 C ATOM 817 C CYS A 55 3.954 3.495 9.573 1.00 0.73 C ATOM 818 O CYS A 55 4.253 3.828 8.443 1.00 0.85 O ATOM 819 CB CYS A 55 2.931 5.527 10.605 1.00 0.49 C ATOM 820 SG CYS A 55 3.379 7.225 10.168 1.00 0.47 S ATOM 0 H CYS A 55 5.686 5.420 9.723 1.00 0.50 H new ATOM 0 HA CYS A 55 3.964 3.967 11.683 1.00 0.53 H new ATOM 0 HB2 CYS A 55 2.226 5.165 9.856 1.00 0.49 H new ATOM 0 HB3 CYS A 55 2.399 5.557 11.556 1.00 0.49 H new ATOM 825 N GLU A 56 3.539 2.295 9.873 1.00 0.78 N ATOM 826 CA GLU A 56 3.415 1.270 8.797 1.00 0.99 C ATOM 827 C GLU A 56 2.001 1.192 8.243 1.00 0.89 C ATOM 828 O GLU A 56 1.508 0.121 7.949 1.00 1.15 O ATOM 829 CB GLU A 56 3.790 -0.083 9.401 1.00 1.39 C ATOM 830 CG GLU A 56 4.987 0.133 10.320 1.00 1.39 C ATOM 831 CD GLU A 56 5.672 -1.207 10.600 1.00 1.99 C ATOM 832 OE1 GLU A 56 5.039 -2.010 11.265 1.00 0.35 O ATOM 833 OE2 GLU A 56 6.789 -1.351 10.132 1.00 4.28 O ATOM 0 H GLU A 56 3.282 1.981 10.809 1.00 0.78 H new ATOM 0 HA GLU A 56 4.074 1.543 7.973 1.00 0.99 H new ATOM 0 HB2 GLU A 56 2.950 -0.498 9.958 1.00 1.39 H new ATOM 0 HB3 GLU A 56 4.036 -0.797 8.615 1.00 1.39 H new ATOM 0 HG2 GLU A 56 5.693 0.823 9.858 1.00 1.39 H new ATOM 0 HG3 GLU A 56 4.662 0.588 11.255 1.00 1.39 H new ATOM 840 N SER A 57 1.382 2.330 8.111 1.00 0.62 N ATOM 841 CA SER A 57 -0.007 2.359 7.576 1.00 0.77 C ATOM 842 C SER A 57 -0.034 3.080 6.233 1.00 0.84 C ATOM 843 O SER A 57 0.998 3.370 5.661 1.00 1.71 O ATOM 844 CB SER A 57 -0.893 3.121 8.568 1.00 0.80 C ATOM 845 OG SER A 57 -1.262 2.138 9.523 1.00 2.04 O ATOM 0 H SER A 57 1.776 3.240 8.350 1.00 0.62 H new ATOM 0 HA SER A 57 -0.369 1.340 7.441 1.00 0.77 H new ATOM 0 HB2 SER A 57 -0.354 3.946 9.033 1.00 0.80 H new ATOM 0 HB3 SER A 57 -1.767 3.548 8.076 1.00 0.80 H new ATOM 0 HG SER A 57 -1.836 2.544 10.205 1.00 2.04 H new ATOM 851 N GLU A 58 -1.210 3.351 5.750 1.00 0.46 N ATOM 852 CA GLU A 58 -1.309 4.051 4.448 1.00 0.71 C ATOM 853 C GLU A 58 -1.237 5.565 4.640 1.00 0.60 C ATOM 854 O GLU A 58 -1.750 6.088 5.610 1.00 0.55 O ATOM 855 CB GLU A 58 -2.655 3.687 3.802 1.00 1.00 C ATOM 856 CG GLU A 58 -3.799 4.155 4.706 1.00 0.91 C ATOM 857 CD GLU A 58 -5.037 3.296 4.439 1.00 1.83 C ATOM 858 OE1 GLU A 58 -5.055 2.193 4.963 1.00 3.07 O ATOM 859 OE2 GLU A 58 -5.898 3.791 3.729 1.00 2.51 O ATOM 0 H GLU A 58 -2.098 3.120 6.196 1.00 0.46 H new ATOM 0 HA GLU A 58 -0.479 3.744 3.812 1.00 0.71 H new ATOM 0 HB2 GLU A 58 -2.738 4.155 2.821 1.00 1.00 H new ATOM 0 HB3 GLU A 58 -2.717 2.610 3.648 1.00 1.00 H new ATOM 0 HG2 GLU A 58 -3.506 4.076 5.753 1.00 0.91 H new ATOM 0 HG3 GLU A 58 -4.022 5.205 4.516 1.00 0.91 H new ATOM 866 N VAL A 59 -0.582 6.225 3.713 1.00 0.57 N ATOM 867 CA VAL A 59 -0.435 7.711 3.779 1.00 0.50 C ATOM 868 C VAL A 59 -0.322 8.216 5.222 1.00 0.36 C ATOM 869 O VAL A 59 -1.314 8.366 5.909 1.00 0.36 O ATOM 870 CB VAL A 59 -1.664 8.374 3.099 1.00 0.46 C ATOM 871 CG1 VAL A 59 -1.375 8.645 1.611 1.00 0.31 C ATOM 872 CG2 VAL A 59 -2.894 7.467 3.197 1.00 0.53 C ATOM 0 H VAL A 59 -0.138 5.789 2.904 1.00 0.57 H new ATOM 0 HA VAL A 59 0.486 7.979 3.261 1.00 0.50 H new ATOM 0 HB VAL A 59 -1.860 9.313 3.616 1.00 0.46 H new ATOM 0 HG11 VAL A 59 -2.247 9.110 1.150 1.00 0.31 H new ATOM 0 HG12 VAL A 59 -0.518 9.313 1.523 1.00 0.31 H new ATOM 0 HG13 VAL A 59 -1.155 7.704 1.106 1.00 0.31 H new ATOM 0 HG21 VAL A 59 -3.743 7.951 2.714 1.00 0.53 H new ATOM 0 HG22 VAL A 59 -2.687 6.519 2.701 1.00 0.53 H new ATOM 0 HG23 VAL A 59 -3.129 7.284 4.246 1.00 0.53 H new ATOM 882 N CYS A 60 0.892 8.486 5.649 1.00 0.34 N ATOM 883 CA CYS A 60 1.081 8.984 7.049 1.00 0.32 C ATOM 884 C CYS A 60 2.283 9.934 7.196 1.00 0.41 C ATOM 885 O CYS A 60 2.734 10.162 8.302 1.00 0.44 O ATOM 886 CB CYS A 60 1.357 7.776 7.954 1.00 0.26 C ATOM 887 SG CYS A 60 3.095 7.311 8.170 1.00 0.40 S ATOM 0 H CYS A 60 1.745 8.385 5.099 1.00 0.34 H new ATOM 0 HA CYS A 60 0.176 9.529 7.319 1.00 0.32 H new ATOM 0 HB2 CYS A 60 0.934 7.982 8.937 1.00 0.26 H new ATOM 0 HB3 CYS A 60 0.821 6.917 7.550 1.00 0.26 H new ATOM 892 N ASN A 61 2.781 10.472 6.105 1.00 0.43 N ATOM 893 CA ASN A 61 3.958 11.404 6.212 1.00 0.46 C ATOM 894 C ASN A 61 3.734 12.718 5.489 1.00 0.36 C ATOM 895 O ASN A 61 4.638 13.512 5.320 1.00 1.22 O ATOM 896 CB ASN A 61 5.186 10.736 5.604 1.00 0.64 C ATOM 897 CG ASN A 61 4.804 9.763 4.481 1.00 0.55 C ATOM 898 OD1 ASN A 61 3.819 9.055 4.547 1.00 0.46 O ATOM 899 ND2 ASN A 61 5.581 9.690 3.433 1.00 0.59 N ATOM 0 H ASN A 61 2.433 10.312 5.160 1.00 0.43 H new ATOM 0 HA ASN A 61 4.097 11.618 7.272 1.00 0.46 H new ATOM 0 HB2 ASN A 61 5.859 11.499 5.212 1.00 0.64 H new ATOM 0 HB3 ASN A 61 5.731 10.200 6.381 1.00 0.64 H new ATOM 0 HD21 ASN A 61 5.359 9.042 2.677 1.00 0.59 H new ATOM 0 HD22 ASN A 61 6.410 10.281 3.370 1.00 0.59 H new ATOM 906 N ASN A 62 2.540 12.918 5.088 1.00 1.65 N ATOM 907 CA ASN A 62 2.206 14.174 4.370 1.00 1.67 C ATOM 908 C ASN A 62 2.728 15.391 5.134 1.00 1.77 C ATOM 909 O ASN A 62 2.955 15.229 6.323 1.00 2.46 O ATOM 910 CB ASN A 62 0.680 14.279 4.263 1.00 2.49 C ATOM 911 CG ASN A 62 0.197 15.465 5.100 1.00 1.19 C ATOM 912 OD1 ASN A 62 0.228 15.437 6.314 1.00 1.73 O ATOM 913 ND2 ASN A 62 -0.258 16.527 4.492 1.00 3.61 N ATOM 914 OXT ASN A 62 2.867 16.416 4.488 1.00 1.74 O ATOM 0 H ASN A 62 1.763 12.270 5.220 1.00 1.65 H new ATOM 0 HA ASN A 62 2.669 14.154 3.383 1.00 1.67 H new ATOM 0 HB2 ASN A 62 0.385 14.409 3.222 1.00 2.49 H new ATOM 0 HB3 ASN A 62 0.215 13.358 4.614 1.00 2.49 H new ATOM 0 HD21 ASN A 62 -0.584 17.326 5.036 1.00 3.61 H new ATOM 0 HD22 ASN A 62 -0.287 16.558 3.473 1.00 3.61 H new TER 921 ASN A 62