USER MOD reduce.3.24.130724 H: found=0, std=0, add=447, rem=0, adj=23 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= -8.96! C(o=-8.2!,f=-8.1!) USER MOD Set 1.2: A 13 THR OG1 : rot 109:sc= 0.765 USER MOD Single : A 1 ARG N :NH3+ -166:sc= -0.195 (180deg=-0.876) USER MOD Single : A 6 HIS : no HD1:sc= -14! C(o=-14!,f=-27!) USER MOD Single : A 7 GLN :FLIP amide:sc= -3.04! C(o=-7.7!,f=-3!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.73! USER MOD Single : A 9 SER OG : rot -80:sc= 1.03 USER MOD Single : A 10 GLN :FLIP amide:sc= -5.39 F(o=-6,f=-5.4) USER MOD Single : A 12 GLN : amide:sc= -3.84! C(o=-3.8!,f=-6.7!) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= -0.376 (180deg=-1.37!) USER MOD Single : A 16 THR OG1 : rot -66:sc= 0.642 USER MOD Single : A 18 SER OG : rot 180:sc= 0.175 USER MOD Single : A 22 SER OG : rot -5:sc= 0.751 USER MOD Single : A 23 SER OG : rot 180:sc= -0.249! USER MOD Single : A 25 TYR OH : rot -90:sc= 0.811 USER MOD Single : A 26 HIS : no HE2:sc= -4.42! C(o=-4.4!,f=-9!) USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= 0.62 (180deg=0.599) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.251 F(o=-4!,f=-0.25) USER MOD Single : A 30 SER OG : rot 64:sc= 0.803 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.312 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00693) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= -0.119 USER MOD Single : A 61 ASN : amide:sc= -4.84! C(o=-4.8!,f=-8.7!) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.291 F(o=-1.7,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.538 0.028 1.051 1.00 2.75 N ATOM 2 CA ARG A 1 1.389 0.916 0.735 1.00 1.16 C ATOM 3 C ARG A 1 1.898 2.230 0.159 1.00 1.12 C ATOM 4 O ARG A 1 2.880 2.251 -0.551 1.00 1.83 O ATOM 5 CB ARG A 1 0.586 1.212 2.003 1.00 0.92 C ATOM 6 CG ARG A 1 0.609 -0.020 2.911 1.00 0.82 C ATOM 7 CD ARG A 1 -0.408 0.160 4.045 1.00 2.23 C ATOM 8 NE ARG A 1 0.295 0.055 5.353 1.00 0.95 N ATOM 9 CZ ARG A 1 0.913 -1.052 5.660 1.00 0.52 C ATOM 10 NH1 ARG A 1 0.571 -2.155 5.049 1.00 1.81 N ATOM 11 NH2 ARG A 1 1.844 -1.020 6.574 1.00 0.83 N ATOM 0 H1 ARG A 1 2.194 -0.939 1.216 1.00 2.75 H new ATOM 0 H2 ARG A 1 3.205 0.027 0.253 1.00 2.75 H new ATOM 0 H3 ARG A 1 3.020 0.374 1.905 1.00 2.75 H new ATOM 0 HA ARG A 1 0.751 0.413 0.009 1.00 1.16 H new ATOM 0 HB2 ARG A 1 1.009 2.071 2.524 1.00 0.92 H new ATOM 0 HB3 ARG A 1 -0.441 1.470 1.746 1.00 0.92 H new ATOM 0 HG2 ARG A 1 0.372 -0.914 2.334 1.00 0.82 H new ATOM 0 HG3 ARG A 1 1.608 -0.162 3.323 1.00 0.82 H new ATOM 0 HD2 ARG A 1 -0.899 1.129 3.959 1.00 2.23 H new ATOM 0 HD3 ARG A 1 -1.187 -0.599 3.975 1.00 2.23 H new ATOM 0 HE ARG A 1 0.293 0.841 6.003 1.00 0.95 H new ATOM 0 HH11 ARG A 1 -0.168 -2.140 4.346 1.00 1.81 H new ATOM 0 HH12 ARG A 1 1.043 -3.031 5.275 1.00 1.81 H new ATOM 0 HH21 ARG A 1 2.077 -0.140 7.034 1.00 0.83 H new ATOM 0 HH22 ARG A 1 2.339 -1.875 6.828 1.00 0.83 H new ATOM 27 N ILE A 2 1.227 3.307 0.475 1.00 0.55 N ATOM 28 CA ILE A 2 1.676 4.622 -0.058 1.00 0.41 C ATOM 29 C ILE A 2 2.407 5.427 0.994 1.00 0.29 C ATOM 30 O ILE A 2 2.260 5.207 2.176 1.00 0.30 O ATOM 31 CB ILE A 2 0.449 5.434 -0.498 1.00 0.39 C ATOM 32 CG1 ILE A 2 -0.065 4.874 -1.818 1.00 0.51 C ATOM 33 CG2 ILE A 2 0.865 6.915 -0.726 1.00 0.24 C ATOM 34 CD1 ILE A 2 -1.344 5.617 -2.214 1.00 0.44 C ATOM 0 H ILE A 2 0.399 3.332 1.071 1.00 0.55 H new ATOM 0 HA ILE A 2 2.349 4.429 -0.894 1.00 0.41 H new ATOM 0 HB ILE A 2 -0.322 5.375 0.270 1.00 0.39 H new ATOM 0 HG12 ILE A 2 0.691 4.988 -2.595 1.00 0.51 H new ATOM 0 HG13 ILE A 2 -0.265 3.807 -1.721 1.00 0.51 H new ATOM 0 HG21 ILE A 2 -0.005 7.493 -1.038 1.00 0.24 H new ATOM 0 HG22 ILE A 2 1.262 7.328 0.201 1.00 0.24 H new ATOM 0 HG23 ILE A 2 1.630 6.963 -1.501 1.00 0.24 H new ATOM 0 HD11 ILE A 2 -1.717 5.221 -3.158 1.00 0.44 H new ATOM 0 HD12 ILE A 2 -2.099 5.480 -1.440 1.00 0.44 H new ATOM 0 HD13 ILE A 2 -1.128 6.679 -2.326 1.00 0.44 H new ATOM 46 N CYS A 3 3.169 6.357 0.509 1.00 0.21 N ATOM 47 CA CYS A 3 3.955 7.246 1.394 1.00 0.13 C ATOM 48 C CYS A 3 4.243 8.528 0.628 1.00 0.04 C ATOM 49 O CYS A 3 4.639 8.485 -0.520 1.00 0.05 O ATOM 50 CB CYS A 3 5.286 6.581 1.750 1.00 0.17 C ATOM 51 SG CYS A 3 5.266 5.205 2.928 1.00 0.23 S ATOM 0 H CYS A 3 3.282 6.542 -0.488 1.00 0.21 H new ATOM 0 HA CYS A 3 3.398 7.449 2.309 1.00 0.13 H new ATOM 0 HB2 CYS A 3 5.737 6.221 0.825 1.00 0.17 H new ATOM 0 HB3 CYS A 3 5.947 7.351 2.148 1.00 0.17 H new ATOM 56 N PHE A 4 4.043 9.636 1.262 1.00 0.03 N ATOM 57 CA PHE A 4 4.305 10.918 0.560 1.00 0.06 C ATOM 58 C PHE A 4 5.786 11.125 0.299 1.00 0.11 C ATOM 59 O PHE A 4 6.622 10.577 0.988 1.00 0.11 O ATOM 60 CB PHE A 4 3.795 12.071 1.429 1.00 0.14 C ATOM 61 CG PHE A 4 2.274 12.232 1.244 1.00 0.25 C ATOM 62 CD1 PHE A 4 1.700 12.320 -0.020 1.00 0.33 C ATOM 63 CD2 PHE A 4 1.443 12.143 2.343 1.00 0.41 C ATOM 64 CE1 PHE A 4 0.333 12.282 -0.172 1.00 0.42 C ATOM 65 CE2 PHE A 4 0.073 12.110 2.186 1.00 0.46 C ATOM 66 CZ PHE A 4 -0.480 12.174 0.927 1.00 0.41 C ATOM 0 H PHE A 4 3.714 9.716 2.224 1.00 0.03 H new ATOM 0 HA PHE A 4 3.790 10.889 -0.400 1.00 0.06 H new ATOM 0 HB2 PHE A 4 4.024 11.878 2.477 1.00 0.14 H new ATOM 0 HB3 PHE A 4 4.303 12.996 1.157 1.00 0.14 H new ATOM 0 HD1 PHE A 4 2.333 12.419 -0.890 1.00 0.33 H new ATOM 0 HD2 PHE A 4 1.869 12.099 3.334 1.00 0.41 H new ATOM 0 HE1 PHE A 4 -0.101 12.337 -1.159 1.00 0.42 H new ATOM 0 HE2 PHE A 4 -0.567 12.034 3.053 1.00 0.46 H new ATOM 0 HZ PHE A 4 -1.553 12.139 0.805 1.00 0.41 H new ATOM 76 N ASN A 5 6.079 11.921 -0.700 1.00 0.31 N ATOM 77 CA ASN A 5 7.505 12.180 -1.025 1.00 0.43 C ATOM 78 C ASN A 5 7.771 13.650 -1.330 1.00 0.58 C ATOM 79 O ASN A 5 8.592 13.960 -2.169 1.00 0.67 O ATOM 80 CB ASN A 5 7.884 11.344 -2.253 1.00 0.47 C ATOM 81 CG ASN A 5 7.096 11.845 -3.463 1.00 0.48 C ATOM 82 OD1 ASN A 5 7.236 12.977 -3.878 1.00 0.44 O ATOM 83 ND2 ASN A 5 6.263 11.034 -4.055 1.00 0.55 N ATOM 0 H ASN A 5 5.399 12.394 -1.294 1.00 0.31 H new ATOM 0 HA ASN A 5 8.103 11.908 -0.155 1.00 0.43 H new ATOM 0 HB2 ASN A 5 8.954 11.420 -2.444 1.00 0.47 H new ATOM 0 HB3 ASN A 5 7.667 10.291 -2.073 1.00 0.47 H new ATOM 0 HD21 ASN A 5 5.731 11.352 -4.865 1.00 0.55 H new ATOM 0 HD22 ASN A 5 6.144 10.082 -3.708 1.00 0.55 H new ATOM 90 N HIS A 6 7.085 14.530 -0.639 1.00 0.69 N ATOM 91 CA HIS A 6 7.302 15.982 -0.889 1.00 0.89 C ATOM 92 C HIS A 6 8.125 16.597 0.254 1.00 0.67 C ATOM 93 O HIS A 6 8.874 15.901 0.912 1.00 0.47 O ATOM 94 CB HIS A 6 5.930 16.676 -1.036 1.00 1.07 C ATOM 95 CG HIS A 6 4.842 15.892 -0.361 1.00 0.95 C ATOM 96 ND1 HIS A 6 4.142 16.267 0.632 1.00 0.98 N ATOM 97 CD2 HIS A 6 4.318 14.723 -0.754 1.00 0.86 C ATOM 98 CE1 HIS A 6 3.222 15.411 0.863 1.00 0.92 C ATOM 99 NE2 HIS A 6 3.269 14.411 0.013 1.00 0.84 N ATOM 0 H HIS A 6 6.394 14.305 0.077 1.00 0.69 H new ATOM 0 HA HIS A 6 7.865 16.124 -1.811 1.00 0.89 H new ATOM 0 HB2 HIS A 6 5.979 17.677 -0.606 1.00 1.07 H new ATOM 0 HB3 HIS A 6 5.692 16.794 -2.093 1.00 1.07 H new ATOM 0 HD2 HIS A 6 4.689 14.121 -1.571 1.00 0.86 H new ATOM 0 HE1 HIS A 6 2.496 15.499 1.658 1.00 0.92 H new ATOM 0 HE2 HIS A 6 2.657 13.598 -0.047 1.00 0.84 H new ATOM 107 N GLN A 7 7.983 17.875 0.477 1.00 0.86 N ATOM 108 CA GLN A 7 8.759 18.522 1.569 1.00 0.63 C ATOM 109 C GLN A 7 8.079 19.809 2.051 1.00 0.69 C ATOM 110 O GLN A 7 7.681 20.642 1.264 1.00 0.80 O ATOM 111 CB GLN A 7 10.143 18.880 1.001 1.00 0.68 C ATOM 112 CG GLN A 7 11.224 17.990 1.628 1.00 0.68 C ATOM 113 CD GLN A 7 11.600 18.544 3.002 1.00 0.93 C ATOM 114 OE1 GLN A 7 10.845 19.460 3.542 1.00 1.06 O flip ATOM 115 NE2 GLN A 7 12.585 18.151 3.595 1.00 1.17 N flip ATOM 0 H GLN A 7 7.366 18.495 -0.048 1.00 0.86 H new ATOM 0 HA GLN A 7 8.829 17.839 2.415 1.00 0.63 H new ATOM 0 HB2 GLN A 7 10.142 18.755 -0.082 1.00 0.68 H new ATOM 0 HB3 GLN A 7 10.365 19.928 1.200 1.00 0.68 H new ATOM 0 HG2 GLN A 7 10.859 16.967 1.723 1.00 0.68 H new ATOM 0 HG3 GLN A 7 12.103 17.957 0.984 1.00 0.68 H new ATOM 0 HE21 GLN A 7 13.179 17.435 3.178 1.00 1.17 H new ATOM 0 HE22 GLN A 7 12.817 18.537 4.510 1.00 1.17 H new ATOM 124 N SER A 8 7.959 19.937 3.342 1.00 0.86 N ATOM 125 CA SER A 8 7.314 21.154 3.916 1.00 1.01 C ATOM 126 C SER A 8 5.954 21.450 3.287 1.00 1.00 C ATOM 127 O SER A 8 4.948 20.909 3.704 1.00 1.66 O ATOM 128 CB SER A 8 8.230 22.358 3.671 1.00 1.19 C ATOM 129 OG SER A 8 7.386 23.480 3.884 1.00 1.08 O ATOM 0 H SER A 8 8.279 19.252 4.027 1.00 0.86 H new ATOM 0 HA SER A 8 7.159 20.972 4.979 1.00 1.01 H new ATOM 0 HB2 SER A 8 9.078 22.360 4.356 1.00 1.19 H new ATOM 0 HB3 SER A 8 8.637 22.351 2.660 1.00 1.19 H new ATOM 0 HG SER A 8 7.898 24.305 3.748 1.00 1.08 H new ATOM 135 N SER A 9 5.947 22.311 2.295 1.00 0.47 N ATOM 136 CA SER A 9 4.654 22.655 1.632 1.00 0.35 C ATOM 137 C SER A 9 4.789 22.803 0.113 1.00 0.32 C ATOM 138 O SER A 9 4.902 23.898 -0.401 1.00 0.83 O ATOM 139 CB SER A 9 4.184 23.996 2.205 1.00 0.45 C ATOM 140 OG SER A 9 3.217 24.452 1.273 1.00 0.32 O ATOM 0 H SER A 9 6.771 22.783 1.922 1.00 0.47 H new ATOM 0 HA SER A 9 3.948 21.846 1.821 1.00 0.35 H new ATOM 0 HB2 SER A 9 3.753 23.875 3.199 1.00 0.45 H new ATOM 0 HB3 SER A 9 5.010 24.701 2.299 1.00 0.45 H new ATOM 0 HG SER A 9 3.670 24.856 0.503 1.00 0.32 H new ATOM 146 N GLN A 10 4.773 21.692 -0.567 1.00 0.41 N ATOM 147 CA GLN A 10 4.890 21.705 -2.047 1.00 0.47 C ATOM 148 C GLN A 10 3.914 20.664 -2.618 1.00 0.47 C ATOM 149 O GLN A 10 3.566 19.726 -1.928 1.00 0.41 O ATOM 150 CB GLN A 10 6.344 21.336 -2.420 1.00 0.48 C ATOM 151 CG GLN A 10 6.860 20.182 -1.559 1.00 0.90 C ATOM 152 CD GLN A 10 7.187 19.000 -2.471 1.00 1.29 C ATOM 153 OE1 GLN A 10 6.311 18.637 -3.367 1.00 1.91 O flip ATOM 154 NE2 GLN A 10 8.239 18.398 -2.375 1.00 1.38 N flip ATOM 0 H GLN A 10 4.683 20.764 -0.153 1.00 0.41 H new ATOM 0 HA GLN A 10 4.649 22.687 -2.455 1.00 0.47 H new ATOM 0 HB2 GLN A 10 6.393 21.058 -3.473 1.00 0.48 H new ATOM 0 HB3 GLN A 10 6.988 22.206 -2.290 1.00 0.48 H new ATOM 0 HG2 GLN A 10 7.748 20.490 -1.006 1.00 0.90 H new ATOM 0 HG3 GLN A 10 6.110 19.895 -0.822 1.00 0.90 H new ATOM 0 HE21 GLN A 10 8.926 18.680 -1.675 1.00 1.38 H new ATOM 0 HE22 GLN A 10 8.435 17.611 -2.994 1.00 1.38 H new ATOM 163 N PRO A 11 3.477 20.836 -3.854 1.00 0.58 N ATOM 164 CA PRO A 11 2.538 19.885 -4.476 1.00 0.64 C ATOM 165 C PRO A 11 2.803 18.440 -4.037 1.00 0.47 C ATOM 166 O PRO A 11 3.761 17.814 -4.447 1.00 0.76 O ATOM 167 CB PRO A 11 2.763 20.081 -5.983 1.00 0.86 C ATOM 168 CG PRO A 11 3.492 21.444 -6.157 1.00 0.87 C ATOM 169 CD PRO A 11 3.900 21.932 -4.754 1.00 0.69 C ATOM 0 HA PRO A 11 1.505 20.068 -4.181 1.00 0.64 H new ATOM 0 HB2 PRO A 11 3.362 19.268 -6.393 1.00 0.86 H new ATOM 0 HB3 PRO A 11 1.814 20.080 -6.519 1.00 0.86 H new ATOM 0 HG2 PRO A 11 4.369 21.331 -6.794 1.00 0.87 H new ATOM 0 HG3 PRO A 11 2.838 22.170 -6.640 1.00 0.87 H new ATOM 0 HD2 PRO A 11 4.974 22.109 -4.690 1.00 0.69 H new ATOM 0 HD3 PRO A 11 3.407 22.870 -4.499 1.00 0.69 H new ATOM 177 N GLN A 12 1.920 17.954 -3.202 1.00 0.43 N ATOM 178 CA GLN A 12 2.039 16.563 -2.674 1.00 0.48 C ATOM 179 C GLN A 12 2.178 15.496 -3.762 1.00 0.46 C ATOM 180 O GLN A 12 1.382 15.395 -4.672 1.00 0.76 O ATOM 181 CB GLN A 12 0.792 16.281 -1.797 1.00 0.86 C ATOM 182 CG GLN A 12 -0.359 15.670 -2.611 1.00 0.99 C ATOM 183 CD GLN A 12 -0.710 16.592 -3.783 1.00 3.11 C ATOM 184 OE1 GLN A 12 -0.658 17.801 -3.673 1.00 3.40 O ATOM 185 NE2 GLN A 12 -1.070 16.061 -4.920 1.00 4.76 N ATOM 0 H GLN A 12 1.110 18.471 -2.859 1.00 0.43 H new ATOM 0 HA GLN A 12 2.960 16.502 -2.094 1.00 0.48 H new ATOM 0 HB2 GLN A 12 1.064 15.603 -0.988 1.00 0.86 H new ATOM 0 HB3 GLN A 12 0.456 17.210 -1.335 1.00 0.86 H new ATOM 0 HG2 GLN A 12 -0.072 14.687 -2.983 1.00 0.99 H new ATOM 0 HG3 GLN A 12 -1.232 15.527 -1.974 1.00 0.99 H new ATOM 0 HE21 GLN A 12 -1.115 15.047 -5.018 1.00 4.76 H new ATOM 0 HE22 GLN A 12 -1.306 16.660 -5.711 1.00 4.76 H new ATOM 194 N THR A 13 3.234 14.738 -3.634 1.00 0.18 N ATOM 195 CA THR A 13 3.513 13.643 -4.608 1.00 0.23 C ATOM 196 C THR A 13 3.652 12.358 -3.799 1.00 0.29 C ATOM 197 O THR A 13 3.863 12.426 -2.614 1.00 0.40 O ATOM 198 CB THR A 13 4.831 13.933 -5.341 1.00 0.29 C ATOM 199 OG1 THR A 13 5.461 14.962 -4.601 1.00 0.62 O ATOM 200 CG2 THR A 13 4.562 14.554 -6.717 1.00 0.32 C ATOM 0 H THR A 13 3.923 14.832 -2.888 1.00 0.18 H new ATOM 0 HA THR A 13 2.716 13.559 -5.347 1.00 0.23 H new ATOM 0 HB THR A 13 5.406 13.012 -5.441 1.00 0.29 H new ATOM 0 HG1 THR A 13 6.244 14.599 -4.137 1.00 0.62 H new ATOM 0 HG21 THR A 13 5.509 14.751 -7.219 1.00 0.32 H new ATOM 0 HG22 THR A 13 3.970 13.864 -7.318 1.00 0.32 H new ATOM 0 HG23 THR A 13 4.015 15.489 -6.594 1.00 0.32 H new ATOM 208 N THR A 14 3.518 11.210 -4.404 1.00 0.92 N ATOM 209 CA THR A 14 3.660 9.981 -3.566 1.00 1.02 C ATOM 210 C THR A 14 4.330 8.831 -4.281 1.00 0.96 C ATOM 211 O THR A 14 4.735 8.917 -5.424 1.00 1.42 O ATOM 212 CB THR A 14 2.273 9.503 -3.132 1.00 1.07 C ATOM 213 OG1 THR A 14 1.916 8.503 -4.067 1.00 1.85 O ATOM 214 CG2 THR A 14 1.218 10.590 -3.318 1.00 1.27 C ATOM 0 H THR A 14 3.325 11.068 -5.395 1.00 0.92 H new ATOM 0 HA THR A 14 4.288 10.264 -2.721 1.00 1.02 H new ATOM 0 HB THR A 14 2.309 9.192 -2.088 1.00 1.07 H new ATOM 0 HG1 THR A 14 1.030 8.149 -3.845 1.00 1.85 H new ATOM 0 HG21 THR A 14 0.247 10.213 -2.999 1.00 1.27 H new ATOM 0 HG22 THR A 14 1.484 11.461 -2.719 1.00 1.27 H new ATOM 0 HG23 THR A 14 1.169 10.874 -4.369 1.00 1.27 H new ATOM 222 N LYS A 15 4.415 7.767 -3.545 1.00 0.53 N ATOM 223 CA LYS A 15 5.036 6.532 -4.056 1.00 0.51 C ATOM 224 C LYS A 15 4.315 5.338 -3.452 1.00 0.43 C ATOM 225 O LYS A 15 4.080 5.294 -2.262 1.00 0.50 O ATOM 226 CB LYS A 15 6.503 6.496 -3.593 1.00 0.72 C ATOM 227 CG LYS A 15 7.445 6.640 -4.796 1.00 0.75 C ATOM 228 CD LYS A 15 7.665 5.265 -5.431 1.00 2.66 C ATOM 229 CE LYS A 15 8.858 4.583 -4.753 1.00 2.05 C ATOM 230 NZ LYS A 15 10.095 5.396 -4.932 1.00 1.24 N ATOM 0 H LYS A 15 4.070 7.704 -2.587 1.00 0.53 H new ATOM 0 HA LYS A 15 4.976 6.502 -5.144 1.00 0.51 H new ATOM 0 HB2 LYS A 15 6.686 7.300 -2.881 1.00 0.72 H new ATOM 0 HB3 LYS A 15 6.705 5.559 -3.075 1.00 0.72 H new ATOM 0 HG2 LYS A 15 7.018 7.327 -5.527 1.00 0.75 H new ATOM 0 HG3 LYS A 15 8.398 7.064 -4.478 1.00 0.75 H new ATOM 0 HD2 LYS A 15 6.770 4.653 -5.321 1.00 2.66 H new ATOM 0 HD3 LYS A 15 7.850 5.370 -6.500 1.00 2.66 H new ATOM 0 HE2 LYS A 15 8.653 4.451 -3.691 1.00 2.05 H new ATOM 0 HE3 LYS A 15 9.005 3.589 -5.176 1.00 2.05 H new ATOM 0 HZ1 LYS A 15 10.916 4.764 -5.018 1.00 1.24 H new ATOM 0 HZ2 LYS A 15 10.010 5.972 -5.794 1.00 1.24 H new ATOM 0 HZ3 LYS A 15 10.223 6.020 -4.110 1.00 1.24 H new ATOM 244 N THR A 16 3.974 4.394 -4.274 1.00 0.42 N ATOM 245 CA THR A 16 3.269 3.201 -3.743 1.00 0.57 C ATOM 246 C THR A 16 4.262 2.296 -3.026 1.00 0.80 C ATOM 247 O THR A 16 4.069 1.106 -2.900 1.00 2.35 O ATOM 248 CB THR A 16 2.670 2.462 -4.930 1.00 0.58 C ATOM 249 OG1 THR A 16 2.374 1.154 -4.479 1.00 1.59 O ATOM 250 CG2 THR A 16 3.736 2.281 -6.006 1.00 2.03 C ATOM 0 H THR A 16 4.149 4.394 -5.279 1.00 0.42 H new ATOM 0 HA THR A 16 2.492 3.493 -3.036 1.00 0.57 H new ATOM 0 HB THR A 16 1.807 3.006 -5.314 1.00 0.58 H new ATOM 0 HG1 THR A 16 3.208 0.683 -4.271 1.00 1.59 H new ATOM 0 HG21 THR A 16 3.308 1.751 -6.857 1.00 2.03 H new ATOM 0 HG22 THR A 16 4.096 3.258 -6.330 1.00 2.03 H new ATOM 0 HG23 THR A 16 4.568 1.704 -5.601 1.00 2.03 H new ATOM 258 N CYS A 17 5.288 2.925 -2.542 1.00 1.15 N ATOM 259 CA CYS A 17 6.370 2.205 -1.811 1.00 1.03 C ATOM 260 C CYS A 17 6.900 1.015 -2.616 1.00 0.97 C ATOM 261 O CYS A 17 6.171 0.343 -3.313 1.00 1.18 O ATOM 262 CB CYS A 17 5.825 1.713 -0.467 1.00 1.04 C ATOM 263 SG CYS A 17 5.469 2.973 0.788 1.00 1.19 S ATOM 0 H CYS A 17 5.430 3.932 -2.622 1.00 1.15 H new ATOM 0 HA CYS A 17 7.197 2.897 -1.655 1.00 1.03 H new ATOM 0 HB2 CYS A 17 4.908 1.155 -0.657 1.00 1.04 H new ATOM 0 HB3 CYS A 17 6.544 1.010 -0.047 1.00 1.04 H new ATOM 268 N SER A 18 8.174 0.784 -2.504 1.00 0.70 N ATOM 269 CA SER A 18 8.782 -0.351 -3.250 1.00 0.61 C ATOM 270 C SER A 18 8.319 -1.697 -2.672 1.00 0.77 C ATOM 271 O SER A 18 7.758 -1.746 -1.601 1.00 1.05 O ATOM 272 CB SER A 18 10.305 -0.238 -3.100 1.00 0.48 C ATOM 273 OG SER A 18 10.487 0.832 -2.181 1.00 0.64 O ATOM 0 H SER A 18 8.820 1.328 -1.932 1.00 0.70 H new ATOM 0 HA SER A 18 8.479 -0.308 -4.296 1.00 0.61 H new ATOM 0 HB2 SER A 18 10.738 -1.165 -2.723 1.00 0.48 H new ATOM 0 HB3 SER A 18 10.785 -0.028 -4.056 1.00 0.48 H new ATOM 0 HG SER A 18 11.445 0.971 -2.026 1.00 0.64 H new ATOM 279 N PRO A 19 8.540 -2.768 -3.403 1.00 0.83 N ATOM 280 CA PRO A 19 8.137 -4.103 -2.935 1.00 1.24 C ATOM 281 C PRO A 19 8.801 -4.432 -1.598 1.00 1.37 C ATOM 282 O PRO A 19 9.951 -4.103 -1.384 1.00 1.32 O ATOM 283 CB PRO A 19 8.648 -5.069 -4.017 1.00 1.31 C ATOM 284 CG PRO A 19 9.336 -4.224 -5.119 1.00 0.80 C ATOM 285 CD PRO A 19 9.186 -2.745 -4.733 1.00 0.69 C ATOM 0 HA PRO A 19 7.060 -4.169 -2.783 1.00 1.24 H new ATOM 0 HB2 PRO A 19 9.351 -5.784 -3.590 1.00 1.31 H new ATOM 0 HB3 PRO A 19 7.823 -5.644 -4.436 1.00 1.31 H new ATOM 0 HG2 PRO A 19 10.389 -4.492 -5.205 1.00 0.80 H new ATOM 0 HG3 PRO A 19 8.878 -4.415 -6.089 1.00 0.80 H new ATOM 0 HD2 PRO A 19 10.154 -2.246 -4.694 1.00 0.69 H new ATOM 0 HD3 PRO A 19 8.578 -2.206 -5.459 1.00 0.69 H new ATOM 293 N GLY A 20 8.067 -5.068 -0.723 1.00 1.76 N ATOM 294 CA GLY A 20 8.652 -5.422 0.603 1.00 2.00 C ATOM 295 C GLY A 20 8.240 -4.396 1.665 1.00 1.93 C ATOM 296 O GLY A 20 7.784 -4.757 2.731 1.00 2.29 O ATOM 0 H GLY A 20 7.099 -5.355 -0.867 1.00 1.76 H new ATOM 0 HA2 GLY A 20 8.318 -6.416 0.901 1.00 2.00 H new ATOM 0 HA3 GLY A 20 9.739 -5.460 0.529 1.00 2.00 H new ATOM 300 N GLU A 21 8.409 -3.140 1.350 1.00 1.50 N ATOM 301 CA GLU A 21 8.032 -2.084 2.330 1.00 1.45 C ATOM 302 C GLU A 21 6.688 -2.399 2.974 1.00 1.43 C ATOM 303 O GLU A 21 5.860 -3.075 2.396 1.00 2.06 O ATOM 304 CB GLU A 21 7.896 -0.749 1.589 1.00 1.69 C ATOM 305 CG GLU A 21 9.013 0.200 2.020 1.00 1.44 C ATOM 306 CD GLU A 21 10.372 -0.442 1.733 1.00 1.87 C ATOM 307 OE1 GLU A 21 10.362 -1.439 1.031 1.00 3.17 O ATOM 308 OE2 GLU A 21 11.343 0.104 2.225 1.00 1.56 O ATOM 0 H GLU A 21 8.788 -2.803 0.465 1.00 1.50 H new ATOM 0 HA GLU A 21 8.802 -2.036 3.100 1.00 1.45 H new ATOM 0 HB2 GLU A 21 7.942 -0.914 0.513 1.00 1.69 H new ATOM 0 HB3 GLU A 21 6.925 -0.302 1.802 1.00 1.69 H new ATOM 0 HG2 GLU A 21 8.926 1.146 1.486 1.00 1.44 H new ATOM 0 HG3 GLU A 21 8.923 0.425 3.083 1.00 1.44 H new ATOM 315 N SER A 22 6.497 -1.906 4.161 1.00 1.03 N ATOM 316 CA SER A 22 5.215 -2.162 4.862 1.00 0.97 C ATOM 317 C SER A 22 4.940 -1.054 5.871 1.00 0.85 C ATOM 318 O SER A 22 4.245 -1.255 6.846 1.00 0.78 O ATOM 319 CB SER A 22 5.326 -3.501 5.601 1.00 0.76 C ATOM 320 OG SER A 22 5.277 -4.474 4.566 1.00 2.14 O ATOM 0 H SER A 22 7.171 -1.338 4.675 1.00 1.03 H new ATOM 0 HA SER A 22 4.400 -2.191 4.138 1.00 0.97 H new ATOM 0 HB2 SER A 22 6.255 -3.568 6.167 1.00 0.76 H new ATOM 0 HB3 SER A 22 4.510 -3.633 6.311 1.00 0.76 H new ATOM 0 HG SER A 22 5.113 -4.031 3.708 1.00 2.14 H new ATOM 326 N SER A 23 5.501 0.097 5.617 1.00 0.94 N ATOM 327 CA SER A 23 5.288 1.237 6.548 1.00 0.82 C ATOM 328 C SER A 23 5.658 2.563 5.887 1.00 0.80 C ATOM 329 O SER A 23 6.006 2.613 4.724 1.00 1.34 O ATOM 330 CB SER A 23 6.196 1.030 7.769 1.00 0.74 C ATOM 331 OG SER A 23 6.066 2.222 8.527 1.00 1.30 O ATOM 0 H SER A 23 6.093 0.295 4.810 1.00 0.94 H new ATOM 0 HA SER A 23 4.236 1.273 6.832 1.00 0.82 H new ATOM 0 HB2 SER A 23 5.888 0.159 8.347 1.00 0.74 H new ATOM 0 HB3 SER A 23 7.230 0.864 7.468 1.00 0.74 H new ATOM 0 HG SER A 23 6.623 2.161 9.331 1.00 1.30 H new ATOM 337 N CYS A 24 5.568 3.606 6.656 1.00 0.27 N ATOM 338 CA CYS A 24 5.905 4.959 6.128 1.00 0.19 C ATOM 339 C CYS A 24 6.732 5.706 7.167 1.00 0.18 C ATOM 340 O CYS A 24 6.664 5.385 8.339 1.00 0.26 O ATOM 341 CB CYS A 24 4.603 5.741 5.892 1.00 0.16 C ATOM 342 SG CYS A 24 3.817 5.684 4.257 1.00 0.21 S ATOM 0 H CYS A 24 5.275 3.584 7.633 1.00 0.27 H new ATOM 0 HA CYS A 24 6.464 4.862 5.197 1.00 0.19 H new ATOM 0 HB2 CYS A 24 3.872 5.388 6.619 1.00 0.16 H new ATOM 0 HB3 CYS A 24 4.803 6.787 6.123 1.00 0.16 H new ATOM 347 N TYR A 25 7.492 6.682 6.733 1.00 0.19 N ATOM 348 CA TYR A 25 8.321 7.436 7.714 1.00 0.16 C ATOM 349 C TYR A 25 8.235 8.941 7.520 1.00 0.17 C ATOM 350 O TYR A 25 8.208 9.442 6.407 1.00 0.19 O ATOM 351 CB TYR A 25 9.786 7.013 7.555 1.00 0.13 C ATOM 352 CG TYR A 25 10.423 7.724 6.353 1.00 0.24 C ATOM 353 CD1 TYR A 25 10.893 9.020 6.471 1.00 0.32 C ATOM 354 CD2 TYR A 25 10.559 7.074 5.142 1.00 0.29 C ATOM 355 CE1 TYR A 25 11.486 9.650 5.396 1.00 0.42 C ATOM 356 CE2 TYR A 25 11.153 7.708 4.070 1.00 0.38 C ATOM 357 CZ TYR A 25 11.619 8.998 4.188 1.00 0.44 C ATOM 358 OH TYR A 25 12.202 9.630 3.112 1.00 0.55 O ATOM 0 H TYR A 25 7.572 6.982 5.761 1.00 0.19 H new ATOM 0 HA TYR A 25 7.939 7.204 8.708 1.00 0.16 H new ATOM 0 HB2 TYR A 25 10.340 7.252 8.462 1.00 0.13 H new ATOM 0 HB3 TYR A 25 9.846 5.933 7.420 1.00 0.13 H new ATOM 0 HD1 TYR A 25 10.795 9.542 7.411 1.00 0.32 H new ATOM 0 HD2 TYR A 25 10.198 6.062 5.033 1.00 0.29 H new ATOM 0 HE1 TYR A 25 11.849 10.662 5.501 1.00 0.42 H new ATOM 0 HE2 TYR A 25 11.253 7.187 3.129 1.00 0.38 H new ATOM 0 HH TYR A 25 11.513 10.098 2.595 1.00 0.55 H new ATOM 368 N HIS A 26 8.196 9.621 8.634 1.00 0.16 N ATOM 369 CA HIS A 26 8.117 11.098 8.614 1.00 0.17 C ATOM 370 C HIS A 26 9.349 11.670 9.306 1.00 0.19 C ATOM 371 O HIS A 26 9.550 11.464 10.487 1.00 0.27 O ATOM 372 CB HIS A 26 6.872 11.538 9.397 1.00 0.16 C ATOM 373 CG HIS A 26 6.870 13.062 9.495 1.00 0.19 C ATOM 374 ND1 HIS A 26 6.396 13.747 10.455 1.00 0.32 N ATOM 375 CD2 HIS A 26 7.360 13.989 8.605 1.00 0.17 C ATOM 376 CE1 HIS A 26 6.551 14.999 10.230 1.00 0.34 C ATOM 377 NE2 HIS A 26 7.154 15.228 9.076 1.00 0.21 N ATOM 0 H HIS A 26 8.216 9.205 9.565 1.00 0.16 H new ATOM 0 HA HIS A 26 8.064 11.453 7.585 1.00 0.17 H new ATOM 0 HB2 HIS A 26 5.968 11.190 8.897 1.00 0.16 H new ATOM 0 HB3 HIS A 26 6.876 11.095 10.393 1.00 0.16 H new ATOM 0 HD1 HIS A 26 5.955 13.355 11.287 1.00 0.32 H new ATOM 0 HD2 HIS A 26 7.839 13.754 7.666 1.00 0.17 H new ATOM 0 HE1 HIS A 26 6.227 15.777 10.905 1.00 0.34 H new ATOM 385 N LYS A 27 10.141 12.377 8.559 1.00 0.21 N ATOM 386 CA LYS A 27 11.370 12.973 9.136 1.00 0.28 C ATOM 387 C LYS A 27 11.214 14.484 9.279 1.00 0.24 C ATOM 388 O LYS A 27 11.177 15.192 8.300 1.00 0.33 O ATOM 389 CB LYS A 27 12.498 12.658 8.141 1.00 0.41 C ATOM 390 CG LYS A 27 13.813 12.339 8.864 1.00 0.64 C ATOM 391 CD LYS A 27 14.705 11.558 7.890 1.00 1.10 C ATOM 392 CE LYS A 27 16.182 11.868 8.147 1.00 1.45 C ATOM 393 NZ LYS A 27 16.647 12.952 7.235 1.00 1.36 N ATOM 0 H LYS A 27 9.989 12.569 7.569 1.00 0.21 H new ATOM 0 HA LYS A 27 11.577 12.570 10.127 1.00 0.28 H new ATOM 0 HB2 LYS A 27 12.209 11.811 7.518 1.00 0.41 H new ATOM 0 HB3 LYS A 27 12.645 13.508 7.475 1.00 0.41 H new ATOM 0 HG2 LYS A 27 14.307 13.257 9.182 1.00 0.64 H new ATOM 0 HG3 LYS A 27 13.623 11.752 9.762 1.00 0.64 H new ATOM 0 HD2 LYS A 27 14.527 10.489 8.003 1.00 1.10 H new ATOM 0 HD3 LYS A 27 14.446 11.817 6.863 1.00 1.10 H new ATOM 0 HE2 LYS A 27 16.322 12.171 9.185 1.00 1.45 H new ATOM 0 HE3 LYS A 27 16.782 10.971 7.993 1.00 1.45 H new ATOM 0 HZ1 LYS A 27 17.670 13.095 7.359 1.00 1.36 H new ATOM 0 HZ2 LYS A 27 16.452 12.684 6.249 1.00 1.36 H new ATOM 0 HZ3 LYS A 27 16.144 13.834 7.460 1.00 1.36 H new ATOM 407 N GLN A 28 11.131 14.938 10.509 1.00 0.27 N ATOM 408 CA GLN A 28 10.973 16.399 10.755 1.00 0.26 C ATOM 409 C GLN A 28 12.070 16.938 11.658 1.00 0.35 C ATOM 410 O GLN A 28 12.417 16.333 12.654 1.00 0.43 O ATOM 411 CB GLN A 28 9.625 16.628 11.441 1.00 0.30 C ATOM 412 CG GLN A 28 9.552 18.071 11.948 1.00 0.38 C ATOM 413 CD GLN A 28 8.088 18.510 12.000 1.00 0.42 C ATOM 414 OE1 GLN A 28 7.751 19.649 11.466 1.00 1.04 O flip ATOM 415 NE2 GLN A 28 7.240 17.819 12.528 1.00 0.63 N flip ATOM 0 H GLN A 28 11.166 14.358 11.347 1.00 0.27 H new ATOM 0 HA GLN A 28 11.031 16.918 9.798 1.00 0.26 H new ATOM 0 HB2 GLN A 28 8.811 16.435 10.742 1.00 0.30 H new ATOM 0 HB3 GLN A 28 9.504 15.932 12.271 1.00 0.30 H new ATOM 0 HG2 GLN A 28 10.002 18.145 12.938 1.00 0.38 H new ATOM 0 HG3 GLN A 28 10.119 18.730 11.290 1.00 0.38 H new ATOM 0 HE21 GLN A 28 7.498 16.926 12.948 1.00 0.63 H new ATOM 0 HE22 GLN A 28 6.269 18.132 12.552 1.00 0.63 H new ATOM 424 N TRP A 29 12.590 18.077 11.292 1.00 0.34 N ATOM 425 CA TRP A 29 13.665 18.691 12.105 1.00 0.43 C ATOM 426 C TRP A 29 13.959 20.106 11.617 1.00 0.33 C ATOM 427 O TRP A 29 13.947 20.374 10.435 1.00 0.15 O ATOM 428 CB TRP A 29 14.917 17.813 11.999 1.00 0.50 C ATOM 429 CG TRP A 29 15.702 18.110 10.717 1.00 0.46 C ATOM 430 CD1 TRP A 29 16.649 19.041 10.628 1.00 0.49 C ATOM 431 CD2 TRP A 29 15.641 17.425 9.579 1.00 0.44 C ATOM 432 NE1 TRP A 29 17.155 18.886 9.418 1.00 0.47 N ATOM 433 CE2 TRP A 29 16.589 17.906 8.691 1.00 0.45 C ATOM 434 CE3 TRP A 29 14.827 16.387 9.199 1.00 0.41 C ATOM 435 CZ2 TRP A 29 16.724 17.357 7.445 1.00 0.46 C ATOM 436 CZ3 TRP A 29 14.963 15.834 7.947 1.00 0.41 C ATOM 437 CH2 TRP A 29 15.910 16.319 7.067 1.00 0.45 C ATOM 0 H TRP A 29 12.314 18.605 10.464 1.00 0.34 H new ATOM 0 HA TRP A 29 13.350 18.757 13.146 1.00 0.43 H new ATOM 0 HB2 TRP A 29 15.556 17.982 12.866 1.00 0.50 H new ATOM 0 HB3 TRP A 29 14.629 16.762 12.015 1.00 0.50 H new ATOM 0 HD1 TRP A 29 16.939 19.762 11.378 1.00 0.49 H new ATOM 0 HE1 TRP A 29 17.916 19.465 9.062 1.00 0.47 H new ATOM 0 HE3 TRP A 29 14.082 16.006 9.881 1.00 0.41 H new ATOM 0 HZ2 TRP A 29 17.468 17.739 6.762 1.00 0.46 H new ATOM 0 HZ3 TRP A 29 14.325 15.015 7.650 1.00 0.41 H new ATOM 0 HH2 TRP A 29 16.010 15.883 6.084 1.00 0.45 H new ATOM 448 N SER A 30 14.210 20.991 12.545 1.00 0.53 N ATOM 449 CA SER A 30 14.503 22.398 12.157 1.00 0.47 C ATOM 450 C SER A 30 15.991 22.619 11.911 1.00 0.42 C ATOM 451 O SER A 30 16.825 21.889 12.407 1.00 0.56 O ATOM 452 CB SER A 30 14.059 23.314 13.304 1.00 0.51 C ATOM 453 OG SER A 30 14.627 24.576 12.985 1.00 0.63 O ATOM 0 H SER A 30 14.224 20.801 13.547 1.00 0.53 H new ATOM 0 HA SER A 30 13.969 22.619 11.233 1.00 0.47 H new ATOM 0 HB2 SER A 30 12.972 23.372 13.369 1.00 0.51 H new ATOM 0 HB3 SER A 30 14.417 22.948 14.266 1.00 0.51 H new ATOM 0 HG SER A 30 14.242 24.905 12.146 1.00 0.63 H new ATOM 459 N ASP A 31 16.290 23.631 11.142 1.00 0.34 N ATOM 460 CA ASP A 31 17.717 23.923 10.846 1.00 0.32 C ATOM 461 C ASP A 31 17.895 25.355 10.328 1.00 0.25 C ATOM 462 O ASP A 31 17.554 26.305 11.007 1.00 0.39 O ATOM 463 CB ASP A 31 18.194 22.926 9.785 1.00 0.49 C ATOM 464 CG ASP A 31 19.723 22.951 9.710 1.00 0.49 C ATOM 465 OD1 ASP A 31 20.252 24.049 9.724 1.00 0.54 O ATOM 466 OD2 ASP A 31 20.278 21.868 9.648 1.00 1.00 O ATOM 0 H ASP A 31 15.614 24.261 10.711 1.00 0.34 H new ATOM 0 HA ASP A 31 18.303 23.828 11.760 1.00 0.32 H new ATOM 0 HB2 ASP A 31 17.848 21.922 10.032 1.00 0.49 H new ATOM 0 HB3 ASP A 31 17.768 23.180 8.815 1.00 0.49 H new ATOM 471 N PHE A 32 18.421 25.486 9.135 1.00 0.36 N ATOM 472 CA PHE A 32 18.629 26.848 8.566 1.00 0.64 C ATOM 473 C PHE A 32 17.457 27.275 7.678 1.00 0.67 C ATOM 474 O PHE A 32 17.430 28.384 7.185 1.00 0.88 O ATOM 475 CB PHE A 32 19.931 26.826 7.746 1.00 0.89 C ATOM 476 CG PHE A 32 19.675 27.283 6.306 1.00 0.90 C ATOM 477 CD1 PHE A 32 19.721 28.626 5.976 1.00 2.73 C ATOM 478 CD2 PHE A 32 19.434 26.354 5.309 1.00 2.37 C ATOM 479 CE1 PHE A 32 19.532 29.034 4.670 1.00 3.08 C ATOM 480 CE2 PHE A 32 19.246 26.764 4.002 1.00 2.12 C ATOM 481 CZ PHE A 32 19.295 28.103 3.683 1.00 1.31 C ATOM 0 H PHE A 32 18.713 24.713 8.536 1.00 0.36 H new ATOM 0 HA PHE A 32 18.695 27.570 9.380 1.00 0.64 H new ATOM 0 HB2 PHE A 32 20.671 27.476 8.213 1.00 0.89 H new ATOM 0 HB3 PHE A 32 20.348 25.819 7.744 1.00 0.89 H new ATOM 0 HD1 PHE A 32 19.906 29.361 6.746 1.00 2.73 H new ATOM 0 HD2 PHE A 32 19.393 25.303 5.553 1.00 2.37 H new ATOM 0 HE1 PHE A 32 19.570 30.085 4.422 1.00 3.08 H new ATOM 0 HE2 PHE A 32 19.060 26.033 3.229 1.00 2.12 H new ATOM 0 HZ PHE A 32 19.148 28.422 2.662 1.00 1.31 H new ATOM 491 N ARG A 33 16.506 26.391 7.506 1.00 0.59 N ATOM 492 CA ARG A 33 15.326 26.729 6.656 1.00 0.80 C ATOM 493 C ARG A 33 14.064 26.853 7.509 1.00 0.85 C ATOM 494 O ARG A 33 13.000 27.139 6.998 1.00 1.37 O ATOM 495 CB ARG A 33 15.105 25.594 5.641 1.00 0.86 C ATOM 496 CG ARG A 33 16.195 25.624 4.563 1.00 1.00 C ATOM 497 CD ARG A 33 15.545 25.516 3.181 1.00 0.75 C ATOM 498 NE ARG A 33 14.512 24.441 3.205 1.00 1.31 N ATOM 499 CZ ARG A 33 14.824 23.245 2.791 1.00 2.07 C ATOM 500 NH1 ARG A 33 15.642 22.522 3.508 1.00 3.97 N ATOM 501 NH2 ARG A 33 14.297 22.807 1.680 1.00 1.42 N ATOM 0 H ARG A 33 16.496 25.457 7.915 1.00 0.59 H new ATOM 0 HA ARG A 33 15.518 27.677 6.154 1.00 0.80 H new ATOM 0 HB2 ARG A 33 15.117 24.632 6.153 1.00 0.86 H new ATOM 0 HB3 ARG A 33 14.123 25.697 5.178 1.00 0.86 H new ATOM 0 HG2 ARG A 33 16.769 26.548 4.636 1.00 1.00 H new ATOM 0 HG3 ARG A 33 16.894 24.801 4.714 1.00 1.00 H new ATOM 0 HD2 ARG A 33 15.090 26.467 2.905 1.00 0.75 H new ATOM 0 HD3 ARG A 33 16.301 25.294 2.427 1.00 0.75 H new ATOM 0 HE ARG A 33 13.570 24.640 3.542 1.00 1.31 H new ATOM 0 HH11 ARG A 33 16.025 22.896 4.376 1.00 3.97 H new ATOM 0 HH12 ARG A 33 15.897 21.584 3.200 1.00 3.97 H new ATOM 0 HH21 ARG A 33 13.654 23.398 1.153 1.00 1.42 H new ATOM 0 HH22 ARG A 33 14.528 21.874 1.339 1.00 1.42 H new ATOM 515 N GLY A 34 14.210 26.633 8.791 1.00 0.46 N ATOM 516 CA GLY A 34 13.027 26.732 9.697 1.00 0.59 C ATOM 517 C GLY A 34 12.575 25.334 10.120 1.00 0.56 C ATOM 518 O GLY A 34 13.034 24.809 11.116 1.00 0.56 O ATOM 0 H GLY A 34 15.090 26.391 9.246 1.00 0.46 H new ATOM 0 HA2 GLY A 34 13.281 27.323 10.577 1.00 0.59 H new ATOM 0 HA3 GLY A 34 12.212 27.249 9.190 1.00 0.59 H new ATOM 522 N THR A 35 11.678 24.767 9.353 1.00 0.55 N ATOM 523 CA THR A 35 11.176 23.407 9.678 1.00 0.54 C ATOM 524 C THR A 35 11.282 22.486 8.463 1.00 0.42 C ATOM 525 O THR A 35 10.470 22.544 7.561 1.00 0.55 O ATOM 526 CB THR A 35 9.705 23.521 10.080 1.00 0.74 C ATOM 527 OG1 THR A 35 9.678 24.422 11.172 1.00 1.00 O ATOM 528 CG2 THR A 35 9.205 22.197 10.660 1.00 0.71 C ATOM 0 H THR A 35 11.275 25.191 8.517 1.00 0.55 H new ATOM 0 HA THR A 35 11.774 22.989 10.488 1.00 0.54 H new ATOM 0 HB THR A 35 9.107 23.816 9.218 1.00 0.74 H new ATOM 0 HG1 THR A 35 8.754 24.539 11.477 1.00 1.00 H new ATOM 0 HG21 THR A 35 8.156 22.296 10.941 1.00 0.71 H new ATOM 0 HG22 THR A 35 9.308 21.410 9.913 1.00 0.71 H new ATOM 0 HG23 THR A 35 9.794 21.940 11.541 1.00 0.71 H new ATOM 536 N ILE A 36 12.288 21.657 8.464 1.00 0.23 N ATOM 537 CA ILE A 36 12.477 20.719 7.325 1.00 0.13 C ATOM 538 C ILE A 36 11.714 19.420 7.581 1.00 0.13 C ATOM 539 O ILE A 36 11.884 18.800 8.611 1.00 0.20 O ATOM 540 CB ILE A 36 13.983 20.441 7.204 1.00 0.17 C ATOM 541 CG1 ILE A 36 14.582 21.411 6.191 1.00 0.22 C ATOM 542 CG2 ILE A 36 14.239 19.004 6.709 1.00 0.25 C ATOM 543 CD1 ILE A 36 16.109 21.363 6.269 1.00 0.29 C ATOM 0 H ILE A 36 12.987 21.589 9.204 1.00 0.23 H new ATOM 0 HA ILE A 36 12.094 21.152 6.401 1.00 0.13 H new ATOM 0 HB ILE A 36 14.439 20.566 8.186 1.00 0.17 H new ATOM 0 HG12 ILE A 36 14.252 21.151 5.185 1.00 0.22 H new ATOM 0 HG13 ILE A 36 14.230 22.423 6.391 1.00 0.22 H new ATOM 0 HG21 ILE A 36 15.313 18.832 6.632 1.00 0.25 H new ATOM 0 HG22 ILE A 36 13.807 18.294 7.414 1.00 0.25 H new ATOM 0 HG23 ILE A 36 13.778 18.869 5.730 1.00 0.25 H new ATOM 0 HD11 ILE A 36 16.532 22.058 5.543 1.00 0.29 H new ATOM 0 HD12 ILE A 36 16.431 21.644 7.272 1.00 0.29 H new ATOM 0 HD13 ILE A 36 16.453 20.353 6.048 1.00 0.29 H new ATOM 555 N ILE A 37 10.886 19.036 6.632 1.00 0.14 N ATOM 556 CA ILE A 37 10.106 17.779 6.808 1.00 0.13 C ATOM 557 C ILE A 37 10.297 16.816 5.654 1.00 0.15 C ATOM 558 O ILE A 37 9.691 16.964 4.610 1.00 0.21 O ATOM 559 CB ILE A 37 8.611 18.104 6.910 1.00 0.19 C ATOM 560 CG1 ILE A 37 8.300 18.626 8.307 1.00 0.21 C ATOM 561 CG2 ILE A 37 7.801 16.805 6.698 1.00 0.22 C ATOM 562 CD1 ILE A 37 7.080 19.544 8.237 1.00 0.35 C ATOM 0 H ILE A 37 10.723 19.535 5.758 1.00 0.14 H new ATOM 0 HA ILE A 37 10.471 17.308 7.720 1.00 0.13 H new ATOM 0 HB ILE A 37 8.351 18.851 6.160 1.00 0.19 H new ATOM 0 HG12 ILE A 37 8.107 17.795 8.985 1.00 0.21 H new ATOM 0 HG13 ILE A 37 9.157 19.169 8.705 1.00 0.21 H new ATOM 0 HG21 ILE A 37 6.736 17.025 6.769 1.00 0.22 H new ATOM 0 HG22 ILE A 37 8.022 16.395 5.713 1.00 0.22 H new ATOM 0 HG23 ILE A 37 8.073 16.078 7.463 1.00 0.22 H new ATOM 0 HD11 ILE A 37 6.851 19.922 9.234 1.00 0.35 H new ATOM 0 HD12 ILE A 37 7.292 20.381 7.572 1.00 0.35 H new ATOM 0 HD13 ILE A 37 6.225 18.985 7.856 1.00 0.35 H new ATOM 574 N GLU A 38 11.154 15.857 5.850 1.00 0.17 N ATOM 575 CA GLU A 38 11.380 14.881 4.774 1.00 0.24 C ATOM 576 C GLU A 38 10.353 13.783 4.966 1.00 0.18 C ATOM 577 O GLU A 38 9.806 13.640 6.042 1.00 0.10 O ATOM 578 CB GLU A 38 12.792 14.303 4.887 1.00 0.35 C ATOM 579 CG GLU A 38 13.519 14.494 3.555 1.00 0.49 C ATOM 580 CD GLU A 38 12.738 13.798 2.437 1.00 0.59 C ATOM 581 OE1 GLU A 38 12.317 12.680 2.685 1.00 1.91 O ATOM 582 OE2 GLU A 38 12.605 14.425 1.397 1.00 2.56 O ATOM 0 H GLU A 38 11.698 15.714 6.701 1.00 0.17 H new ATOM 0 HA GLU A 38 11.283 15.343 3.791 1.00 0.24 H new ATOM 0 HB2 GLU A 38 13.339 14.800 5.688 1.00 0.35 H new ATOM 0 HB3 GLU A 38 12.746 13.244 5.142 1.00 0.35 H new ATOM 0 HG2 GLU A 38 13.620 15.557 3.334 1.00 0.49 H new ATOM 0 HG3 GLU A 38 14.527 14.084 3.618 1.00 0.49 H new ATOM 589 N ARG A 39 10.099 13.026 3.953 1.00 0.22 N ATOM 590 CA ARG A 39 9.094 11.958 4.126 1.00 0.16 C ATOM 591 C ARG A 39 9.276 10.853 3.080 1.00 0.16 C ATOM 592 O ARG A 39 10.029 11.010 2.139 1.00 0.20 O ATOM 593 CB ARG A 39 7.718 12.628 3.949 1.00 0.20 C ATOM 594 CG ARG A 39 7.843 13.839 2.999 1.00 0.29 C ATOM 595 CD ARG A 39 6.460 14.432 2.757 1.00 0.41 C ATOM 596 NE ARG A 39 6.146 15.389 3.854 1.00 0.33 N ATOM 597 CZ ARG A 39 5.825 16.622 3.561 1.00 0.37 C ATOM 598 NH1 ARG A 39 4.578 16.902 3.296 1.00 0.29 N ATOM 599 NH2 ARG A 39 6.764 17.529 3.536 1.00 0.64 N ATOM 0 H ARG A 39 10.531 13.094 3.031 1.00 0.22 H new ATOM 0 HA ARG A 39 9.194 11.490 5.105 1.00 0.16 H new ATOM 0 HB2 ARG A 39 7.003 11.910 3.546 1.00 0.20 H new ATOM 0 HB3 ARG A 39 7.334 12.951 4.916 1.00 0.20 H new ATOM 0 HG2 ARG A 39 8.503 14.590 3.433 1.00 0.29 H new ATOM 0 HG3 ARG A 39 8.290 13.530 2.054 1.00 0.29 H new ATOM 0 HD2 ARG A 39 6.432 14.941 1.793 1.00 0.41 H new ATOM 0 HD3 ARG A 39 5.711 13.640 2.722 1.00 0.41 H new ATOM 0 HE ARG A 39 6.181 15.085 4.827 1.00 0.33 H new ATOM 0 HH11 ARG A 39 3.874 16.165 3.320 1.00 0.29 H new ATOM 0 HH12 ARG A 39 4.308 17.858 3.065 1.00 0.29 H new ATOM 0 HH21 ARG A 39 7.729 17.270 3.743 1.00 0.64 H new ATOM 0 HH22 ARG A 39 6.533 18.496 3.309 1.00 0.64 H new ATOM 613 N GLY A 40 8.588 9.754 3.266 1.00 0.12 N ATOM 614 CA GLY A 40 8.720 8.629 2.279 1.00 0.12 C ATOM 615 C GLY A 40 8.569 7.255 2.950 1.00 0.16 C ATOM 616 O GLY A 40 8.126 7.153 4.078 1.00 0.26 O ATOM 0 H GLY A 40 7.950 9.585 4.044 1.00 0.12 H new ATOM 0 HA2 GLY A 40 7.964 8.738 1.502 1.00 0.12 H new ATOM 0 HA3 GLY A 40 9.692 8.689 1.789 1.00 0.12 H new ATOM 620 N CYS A 41 8.937 6.223 2.222 1.00 0.07 N ATOM 621 CA CYS A 41 8.834 4.834 2.773 1.00 0.10 C ATOM 622 C CYS A 41 10.222 4.259 3.113 1.00 0.10 C ATOM 623 O CYS A 41 11.175 4.497 2.398 1.00 0.10 O ATOM 624 CB CYS A 41 8.213 3.941 1.680 1.00 0.13 C ATOM 625 SG CYS A 41 6.931 2.755 2.174 1.00 0.73 S ATOM 0 H CYS A 41 9.303 6.285 1.272 1.00 0.07 H new ATOM 0 HA CYS A 41 8.232 4.861 3.681 1.00 0.10 H new ATOM 0 HB2 CYS A 41 7.788 4.594 0.917 1.00 0.13 H new ATOM 0 HB3 CYS A 41 9.020 3.382 1.207 1.00 0.13 H new ATOM 630 N GLY A 42 10.310 3.520 4.203 1.00 0.13 N ATOM 631 CA GLY A 42 11.635 2.919 4.596 1.00 0.14 C ATOM 632 C GLY A 42 12.276 3.604 5.819 1.00 0.29 C ATOM 633 O GLY A 42 13.335 4.183 5.705 1.00 0.35 O ATOM 0 H GLY A 42 9.533 3.309 4.829 1.00 0.13 H new ATOM 0 HA2 GLY A 42 11.496 1.860 4.813 1.00 0.14 H new ATOM 0 HA3 GLY A 42 12.321 2.984 3.751 1.00 0.14 H new ATOM 637 N CYS A 43 11.638 3.484 6.962 1.00 0.38 N ATOM 638 CA CYS A 43 12.176 4.111 8.221 1.00 0.52 C ATOM 639 C CYS A 43 13.717 4.157 8.271 1.00 0.57 C ATOM 640 O CYS A 43 14.343 3.184 8.641 1.00 0.59 O ATOM 641 CB CYS A 43 11.710 3.244 9.397 1.00 0.59 C ATOM 642 SG CYS A 43 9.936 3.205 9.745 1.00 0.50 S ATOM 0 H CYS A 43 10.762 2.976 7.080 1.00 0.38 H new ATOM 0 HA CYS A 43 11.812 5.138 8.261 1.00 0.52 H new ATOM 0 HB2 CYS A 43 12.041 2.222 9.214 1.00 0.59 H new ATOM 0 HB3 CYS A 43 12.223 3.589 10.295 1.00 0.59 H new ATOM 647 N PRO A 44 14.314 5.282 7.896 1.00 0.65 N ATOM 648 CA PRO A 44 15.782 5.422 7.913 1.00 0.73 C ATOM 649 C PRO A 44 16.261 5.930 9.278 1.00 0.71 C ATOM 650 O PRO A 44 15.496 6.515 10.014 1.00 0.61 O ATOM 651 CB PRO A 44 16.051 6.523 6.879 1.00 0.70 C ATOM 652 CG PRO A 44 14.726 7.307 6.704 1.00 0.72 C ATOM 653 CD PRO A 44 13.614 6.477 7.369 1.00 0.66 C ATOM 0 HA PRO A 44 16.285 4.477 7.710 1.00 0.73 H new ATOM 0 HB2 PRO A 44 16.849 7.184 7.217 1.00 0.70 H new ATOM 0 HB3 PRO A 44 16.373 6.092 5.931 1.00 0.70 H new ATOM 0 HG2 PRO A 44 14.798 8.292 7.165 1.00 0.72 H new ATOM 0 HG3 PRO A 44 14.509 7.464 5.647 1.00 0.72 H new ATOM 0 HD2 PRO A 44 13.124 7.035 8.167 1.00 0.66 H new ATOM 0 HD3 PRO A 44 12.841 6.201 6.652 1.00 0.66 H new ATOM 661 N THR A 45 17.508 5.708 9.601 1.00 1.11 N ATOM 662 CA THR A 45 17.996 6.199 10.921 1.00 1.13 C ATOM 663 C THR A 45 18.300 7.687 10.824 1.00 0.82 C ATOM 664 O THR A 45 18.231 8.258 9.754 1.00 0.85 O ATOM 665 CB THR A 45 19.278 5.463 11.301 1.00 1.59 C ATOM 666 OG1 THR A 45 19.595 5.918 12.607 1.00 3.92 O ATOM 667 CG2 THR A 45 20.435 5.940 10.428 1.00 1.21 C ATOM 0 H THR A 45 18.194 5.221 9.024 1.00 1.11 H new ATOM 0 HA THR A 45 17.229 6.020 11.675 1.00 1.13 H new ATOM 0 HB THR A 45 19.141 4.386 11.205 1.00 1.59 H new ATOM 0 HG1 THR A 45 20.415 5.480 12.916 1.00 3.92 H new ATOM 0 HG21 THR A 45 21.345 5.409 10.707 1.00 1.21 H new ATOM 0 HG22 THR A 45 20.206 5.742 9.381 1.00 1.21 H new ATOM 0 HG23 THR A 45 20.582 7.011 10.571 1.00 1.21 H new ATOM 675 N VAL A 46 18.631 8.293 11.930 1.00 0.57 N ATOM 676 CA VAL A 46 18.935 9.747 11.885 1.00 0.34 C ATOM 677 C VAL A 46 20.003 10.142 12.901 1.00 0.26 C ATOM 678 O VAL A 46 20.592 9.306 13.560 1.00 0.32 O ATOM 679 CB VAL A 46 17.657 10.513 12.219 1.00 0.27 C ATOM 680 CG1 VAL A 46 16.525 10.079 11.286 1.00 0.25 C ATOM 681 CG2 VAL A 46 17.258 10.214 13.663 1.00 0.45 C ATOM 0 H VAL A 46 18.703 7.853 12.847 1.00 0.57 H new ATOM 0 HA VAL A 46 19.307 9.984 10.888 1.00 0.34 H new ATOM 0 HB VAL A 46 17.836 11.581 12.092 1.00 0.27 H new ATOM 0 HG11 VAL A 46 15.618 10.631 11.533 1.00 0.25 H new ATOM 0 HG12 VAL A 46 16.806 10.285 10.253 1.00 0.25 H new ATOM 0 HG13 VAL A 46 16.343 9.011 11.407 1.00 0.25 H new ATOM 0 HG21 VAL A 46 16.346 10.758 13.909 1.00 0.45 H new ATOM 0 HG22 VAL A 46 17.085 9.144 13.779 1.00 0.45 H new ATOM 0 HG23 VAL A 46 18.058 10.526 14.334 1.00 0.45 H new ATOM 691 N LYS A 47 20.220 11.426 12.997 1.00 0.31 N ATOM 692 CA LYS A 47 21.234 11.952 13.950 1.00 0.37 C ATOM 693 C LYS A 47 20.532 12.601 15.153 1.00 0.51 C ATOM 694 O LYS A 47 19.371 12.950 15.070 1.00 0.43 O ATOM 695 CB LYS A 47 22.039 13.028 13.203 1.00 0.51 C ATOM 696 CG LYS A 47 23.354 12.424 12.693 1.00 0.64 C ATOM 697 CD LYS A 47 23.872 13.273 11.523 1.00 0.78 C ATOM 698 CE LYS A 47 25.301 12.847 11.160 1.00 0.85 C ATOM 699 NZ LYS A 47 25.333 12.234 9.803 1.00 1.45 N ATOM 0 H LYS A 47 19.733 12.137 12.451 1.00 0.31 H new ATOM 0 HA LYS A 47 21.877 11.148 14.309 1.00 0.37 H new ATOM 0 HB2 LYS A 47 21.457 13.417 12.367 1.00 0.51 H new ATOM 0 HB3 LYS A 47 22.246 13.868 13.866 1.00 0.51 H new ATOM 0 HG2 LYS A 47 24.092 12.397 13.495 1.00 0.64 H new ATOM 0 HG3 LYS A 47 23.196 11.395 12.371 1.00 0.64 H new ATOM 0 HD2 LYS A 47 23.218 13.155 10.659 1.00 0.78 H new ATOM 0 HD3 LYS A 47 23.856 14.329 11.793 1.00 0.78 H new ATOM 0 HE2 LYS A 47 25.964 13.712 11.191 1.00 0.85 H new ATOM 0 HE3 LYS A 47 25.673 12.134 11.896 1.00 0.85 H new ATOM 0 HZ1 LYS A 47 26.307 11.951 9.573 1.00 1.45 H new ATOM 0 HZ2 LYS A 47 24.716 11.397 9.786 1.00 1.45 H new ATOM 0 HZ3 LYS A 47 24.998 12.925 9.102 1.00 1.45 H new ATOM 713 N PRO A 48 21.241 12.756 16.253 1.00 0.78 N ATOM 714 CA PRO A 48 20.654 13.368 17.457 1.00 0.99 C ATOM 715 C PRO A 48 20.062 14.741 17.142 1.00 1.04 C ATOM 716 O PRO A 48 20.739 15.602 16.614 1.00 1.21 O ATOM 717 CB PRO A 48 21.835 13.514 18.436 1.00 1.26 C ATOM 718 CG PRO A 48 23.096 12.935 17.745 1.00 1.29 C ATOM 719 CD PRO A 48 22.658 12.357 16.393 1.00 0.93 C ATOM 0 HA PRO A 48 19.842 12.765 17.863 1.00 0.99 H new ATOM 0 HB2 PRO A 48 21.989 14.561 18.696 1.00 1.26 H new ATOM 0 HB3 PRO A 48 21.630 12.982 19.365 1.00 1.26 H new ATOM 0 HG2 PRO A 48 23.847 13.712 17.604 1.00 1.29 H new ATOM 0 HG3 PRO A 48 23.551 12.161 18.363 1.00 1.29 H new ATOM 0 HD2 PRO A 48 23.263 12.754 15.578 1.00 0.93 H new ATOM 0 HD3 PRO A 48 22.768 11.273 16.372 1.00 0.93 H new ATOM 727 N GLY A 49 18.807 14.913 17.472 1.00 0.97 N ATOM 728 CA GLY A 49 18.135 16.222 17.205 1.00 1.03 C ATOM 729 C GLY A 49 16.970 16.032 16.232 1.00 0.83 C ATOM 730 O GLY A 49 15.903 16.584 16.420 1.00 0.76 O ATOM 0 H GLY A 49 18.219 14.206 17.914 1.00 0.97 H new ATOM 0 HA2 GLY A 49 17.771 16.649 18.140 1.00 1.03 H new ATOM 0 HA3 GLY A 49 18.853 16.929 16.790 1.00 1.03 H new ATOM 734 N ILE A 50 17.202 15.256 15.209 1.00 0.77 N ATOM 735 CA ILE A 50 16.125 15.016 14.214 1.00 0.61 C ATOM 736 C ILE A 50 15.045 14.098 14.784 1.00 0.51 C ATOM 737 O ILE A 50 15.338 13.157 15.494 1.00 0.53 O ATOM 738 CB ILE A 50 16.760 14.352 12.997 1.00 0.50 C ATOM 739 CG1 ILE A 50 18.004 15.143 12.588 1.00 0.68 C ATOM 740 CG2 ILE A 50 15.751 14.369 11.835 1.00 0.51 C ATOM 741 CD1 ILE A 50 18.503 14.665 11.222 1.00 0.69 C ATOM 0 H ILE A 50 18.085 14.782 15.022 1.00 0.77 H new ATOM 0 HA ILE A 50 15.655 15.963 13.949 1.00 0.61 H new ATOM 0 HB ILE A 50 17.036 13.325 13.236 1.00 0.50 H new ATOM 0 HG12 ILE A 50 17.771 16.207 12.547 1.00 0.68 H new ATOM 0 HG13 ILE A 50 18.787 15.016 13.335 1.00 0.68 H new ATOM 0 HG21 ILE A 50 16.196 13.896 10.960 1.00 0.51 H new ATOM 0 HG22 ILE A 50 14.853 13.823 12.125 1.00 0.51 H new ATOM 0 HG23 ILE A 50 15.488 15.400 11.596 1.00 0.51 H new ATOM 0 HD11 ILE A 50 19.389 15.234 10.939 1.00 0.69 H new ATOM 0 HD12 ILE A 50 18.754 13.606 11.277 1.00 0.69 H new ATOM 0 HD13 ILE A 50 17.722 14.815 10.477 1.00 0.69 H new ATOM 753 N LYS A 51 13.816 14.399 14.453 1.00 0.47 N ATOM 754 CA LYS A 51 12.683 13.572 14.955 1.00 0.47 C ATOM 755 C LYS A 51 12.107 12.706 13.835 1.00 0.36 C ATOM 756 O LYS A 51 11.743 13.206 12.788 1.00 0.45 O ATOM 757 CB LYS A 51 11.595 14.533 15.462 1.00 0.66 C ATOM 758 CG LYS A 51 10.220 13.861 15.375 1.00 1.93 C ATOM 759 CD LYS A 51 9.238 14.625 16.264 1.00 1.63 C ATOM 760 CE LYS A 51 9.092 13.890 17.598 1.00 2.42 C ATOM 761 NZ LYS A 51 8.189 12.714 17.451 1.00 5.12 N ATOM 0 H LYS A 51 13.550 15.182 13.856 1.00 0.47 H new ATOM 0 HA LYS A 51 13.031 12.913 15.750 1.00 0.47 H new ATOM 0 HB2 LYS A 51 11.804 14.821 16.492 1.00 0.66 H new ATOM 0 HB3 LYS A 51 11.600 15.447 14.868 1.00 0.66 H new ATOM 0 HG2 LYS A 51 9.868 13.855 14.343 1.00 1.93 H new ATOM 0 HG3 LYS A 51 10.288 12.821 15.695 1.00 1.93 H new ATOM 0 HD2 LYS A 51 9.595 15.641 16.432 1.00 1.63 H new ATOM 0 HD3 LYS A 51 8.269 14.705 15.771 1.00 1.63 H new ATOM 0 HE2 LYS A 51 10.071 13.563 17.948 1.00 2.42 H new ATOM 0 HE3 LYS A 51 8.694 14.569 18.352 1.00 2.42 H new ATOM 0 HZ1 LYS A 51 8.020 12.287 18.384 1.00 5.12 H new ATOM 0 HZ2 LYS A 51 7.284 13.021 17.042 1.00 5.12 H new ATOM 0 HZ3 LYS A 51 8.632 12.012 16.824 1.00 5.12 H new ATOM 775 N LEU A 52 12.037 11.426 14.087 1.00 0.48 N ATOM 776 CA LEU A 52 11.492 10.488 13.066 1.00 0.37 C ATOM 777 C LEU A 52 10.288 9.733 13.631 1.00 0.49 C ATOM 778 O LEU A 52 10.358 9.172 14.706 1.00 0.93 O ATOM 779 CB LEU A 52 12.626 9.503 12.706 1.00 0.32 C ATOM 780 CG LEU A 52 12.087 8.099 12.371 1.00 0.85 C ATOM 781 CD1 LEU A 52 11.122 8.175 11.186 1.00 1.46 C ATOM 782 CD2 LEU A 52 13.269 7.213 11.982 1.00 0.70 C ATOM 0 H LEU A 52 12.335 10.989 14.959 1.00 0.48 H new ATOM 0 HA LEU A 52 11.155 11.028 12.181 1.00 0.37 H new ATOM 0 HB2 LEU A 52 13.185 9.890 11.854 1.00 0.32 H new ATOM 0 HB3 LEU A 52 13.324 9.434 13.540 1.00 0.32 H new ATOM 0 HG LEU A 52 11.562 7.693 13.236 1.00 0.85 H new ATOM 0 HD11 LEU A 52 10.747 7.177 10.958 1.00 1.46 H new ATOM 0 HD12 LEU A 52 10.286 8.828 11.439 1.00 1.46 H new ATOM 0 HD13 LEU A 52 11.644 8.574 10.316 1.00 1.46 H new ATOM 0 HD21 LEU A 52 12.910 6.213 11.740 1.00 0.70 H new ATOM 0 HD22 LEU A 52 13.772 7.638 11.113 1.00 0.70 H new ATOM 0 HD23 LEU A 52 13.970 7.156 12.815 1.00 0.70 H new ATOM 794 N SER A 53 9.214 9.736 12.888 1.00 0.31 N ATOM 795 CA SER A 53 7.986 9.027 13.349 1.00 0.33 C ATOM 796 C SER A 53 7.493 8.064 12.270 1.00 0.22 C ATOM 797 O SER A 53 7.141 8.479 11.183 1.00 0.30 O ATOM 798 CB SER A 53 6.899 10.076 13.613 1.00 0.45 C ATOM 799 OG SER A 53 5.694 9.327 13.643 1.00 2.29 O ATOM 0 H SER A 53 9.134 10.198 11.982 1.00 0.31 H new ATOM 0 HA SER A 53 8.209 8.460 14.253 1.00 0.33 H new ATOM 0 HB2 SER A 53 7.068 10.597 14.556 1.00 0.45 H new ATOM 0 HB3 SER A 53 6.878 10.834 12.830 1.00 0.45 H new ATOM 0 HG SER A 53 4.939 9.929 13.811 1.00 2.29 H new ATOM 805 N CYS A 54 7.478 6.794 12.591 1.00 0.11 N ATOM 806 CA CYS A 54 7.013 5.784 11.598 1.00 0.19 C ATOM 807 C CYS A 54 5.636 5.231 11.956 1.00 0.27 C ATOM 808 O CYS A 54 5.283 5.139 13.114 1.00 0.45 O ATOM 809 CB CYS A 54 8.010 4.619 11.608 1.00 0.21 C ATOM 810 SG CYS A 54 9.611 4.891 10.810 1.00 0.32 S ATOM 0 H CYS A 54 7.767 6.417 13.494 1.00 0.11 H new ATOM 0 HA CYS A 54 6.948 6.263 10.621 1.00 0.19 H new ATOM 0 HB2 CYS A 54 8.193 4.341 12.646 1.00 0.21 H new ATOM 0 HB3 CYS A 54 7.535 3.764 11.128 1.00 0.21 H new ATOM 815 N CYS A 55 4.884 4.874 10.950 1.00 0.20 N ATOM 816 CA CYS A 55 3.526 4.322 11.205 1.00 0.26 C ATOM 817 C CYS A 55 3.156 3.310 10.126 1.00 0.31 C ATOM 818 O CYS A 55 3.477 3.489 8.967 1.00 0.26 O ATOM 819 CB CYS A 55 2.500 5.465 11.191 1.00 0.29 C ATOM 820 SG CYS A 55 2.988 7.031 10.430 1.00 0.23 S ATOM 0 H CYS A 55 5.151 4.941 9.968 1.00 0.20 H new ATOM 0 HA CYS A 55 3.524 3.828 12.177 1.00 0.26 H new ATOM 0 HB2 CYS A 55 1.608 5.107 10.677 1.00 0.29 H new ATOM 0 HB3 CYS A 55 2.213 5.670 12.223 1.00 0.29 H new ATOM 825 N GLU A 56 2.487 2.262 10.523 1.00 0.51 N ATOM 826 CA GLU A 56 2.088 1.230 9.530 1.00 0.58 C ATOM 827 C GLU A 56 0.758 1.586 8.895 1.00 0.59 C ATOM 828 O GLU A 56 -0.206 0.850 8.984 1.00 1.03 O ATOM 829 CB GLU A 56 1.972 -0.104 10.260 1.00 0.67 C ATOM 830 CG GLU A 56 3.314 -0.373 10.929 1.00 0.52 C ATOM 831 CD GLU A 56 3.145 -0.315 12.448 1.00 2.07 C ATOM 832 OE1 GLU A 56 2.817 -1.354 12.996 1.00 2.88 O ATOM 833 OE2 GLU A 56 3.351 0.765 12.976 1.00 3.56 O ATOM 0 H GLU A 56 2.202 2.078 11.485 1.00 0.51 H new ATOM 0 HA GLU A 56 2.834 1.171 8.737 1.00 0.58 H new ATOM 0 HB2 GLU A 56 1.174 -0.068 11.001 1.00 0.67 H new ATOM 0 HB3 GLU A 56 1.723 -0.904 9.562 1.00 0.67 H new ATOM 0 HG2 GLU A 56 3.692 -1.351 10.631 1.00 0.52 H new ATOM 0 HG3 GLU A 56 4.049 0.364 10.605 1.00 0.52 H new ATOM 840 N SER A 57 0.742 2.716 8.262 1.00 0.31 N ATOM 841 CA SER A 57 -0.507 3.167 7.601 1.00 0.35 C ATOM 842 C SER A 57 -0.195 4.013 6.373 1.00 0.30 C ATOM 843 O SER A 57 0.684 4.851 6.400 1.00 0.24 O ATOM 844 CB SER A 57 -1.290 4.026 8.599 1.00 0.38 C ATOM 845 OG SER A 57 -1.554 5.228 7.887 1.00 2.11 O ATOM 0 H SER A 57 1.537 3.348 8.172 1.00 0.31 H new ATOM 0 HA SER A 57 -1.082 2.295 7.289 1.00 0.35 H new ATOM 0 HB2 SER A 57 -2.213 3.536 8.910 1.00 0.38 H new ATOM 0 HB3 SER A 57 -0.710 4.216 9.502 1.00 0.38 H new ATOM 0 HG SER A 57 -2.060 5.843 8.459 1.00 2.11 H new ATOM 851 N GLU A 58 -0.921 3.780 5.319 1.00 0.37 N ATOM 852 CA GLU A 58 -0.679 4.566 4.085 1.00 0.35 C ATOM 853 C GLU A 58 -0.734 6.059 4.382 1.00 0.34 C ATOM 854 O GLU A 58 -1.341 6.477 5.348 1.00 0.39 O ATOM 855 CB GLU A 58 -1.773 4.227 3.068 1.00 0.40 C ATOM 856 CG GLU A 58 -3.121 4.140 3.786 1.00 0.33 C ATOM 857 CD GLU A 58 -3.459 2.670 4.045 1.00 2.03 C ATOM 858 OE1 GLU A 58 -3.596 1.966 3.058 1.00 3.38 O ATOM 859 OE2 GLU A 58 -3.564 2.335 5.217 1.00 3.59 O ATOM 0 H GLU A 58 -1.665 3.085 5.259 1.00 0.37 H new ATOM 0 HA GLU A 58 0.308 4.319 3.693 1.00 0.35 H new ATOM 0 HB2 GLU A 58 -1.811 4.989 2.290 1.00 0.40 H new ATOM 0 HB3 GLU A 58 -1.548 3.281 2.576 1.00 0.40 H new ATOM 0 HG2 GLU A 58 -3.081 4.688 4.728 1.00 0.33 H new ATOM 0 HG3 GLU A 58 -3.900 4.603 3.180 1.00 0.33 H new ATOM 866 N VAL A 59 -0.093 6.820 3.535 1.00 0.30 N ATOM 867 CA VAL A 59 -0.064 8.302 3.702 1.00 0.30 C ATOM 868 C VAL A 59 -0.137 8.735 5.171 1.00 0.33 C ATOM 869 O VAL A 59 -1.118 9.314 5.598 1.00 0.72 O ATOM 870 CB VAL A 59 -1.255 8.909 2.932 1.00 0.35 C ATOM 871 CG1 VAL A 59 -0.984 8.822 1.422 1.00 0.27 C ATOM 872 CG2 VAL A 59 -2.546 8.151 3.252 1.00 0.40 C ATOM 0 H VAL A 59 0.418 6.472 2.724 1.00 0.30 H new ATOM 0 HA VAL A 59 0.887 8.662 3.309 1.00 0.30 H new ATOM 0 HB VAL A 59 -1.371 9.950 3.234 1.00 0.35 H new ATOM 0 HG11 VAL A 59 -1.825 9.250 0.876 1.00 0.27 H new ATOM 0 HG12 VAL A 59 -0.076 9.376 1.183 1.00 0.27 H new ATOM 0 HG13 VAL A 59 -0.859 7.778 1.134 1.00 0.27 H new ATOM 0 HG21 VAL A 59 -3.375 8.594 2.699 1.00 0.40 H new ATOM 0 HG22 VAL A 59 -2.435 7.106 2.964 1.00 0.40 H new ATOM 0 HG23 VAL A 59 -2.749 8.213 4.321 1.00 0.40 H new ATOM 882 N CYS A 60 0.908 8.442 5.912 1.00 0.22 N ATOM 883 CA CYS A 60 0.937 8.823 7.358 1.00 0.28 C ATOM 884 C CYS A 60 2.185 9.655 7.657 1.00 0.30 C ATOM 885 O CYS A 60 2.795 9.520 8.701 1.00 0.51 O ATOM 886 CB CYS A 60 0.981 7.548 8.210 1.00 0.42 C ATOM 887 SG CYS A 60 2.595 6.771 8.466 1.00 0.64 S ATOM 0 H CYS A 60 1.740 7.956 5.576 1.00 0.22 H new ATOM 0 HA CYS A 60 0.047 9.407 7.591 1.00 0.28 H new ATOM 0 HB2 CYS A 60 0.561 7.782 9.188 1.00 0.42 H new ATOM 0 HB3 CYS A 60 0.323 6.812 7.749 1.00 0.42 H new ATOM 892 N ASN A 61 2.531 10.506 6.729 1.00 0.42 N ATOM 893 CA ASN A 61 3.730 11.376 6.908 1.00 0.41 C ATOM 894 C ASN A 61 3.621 12.611 6.033 1.00 0.38 C ATOM 895 O ASN A 61 3.881 12.570 4.846 1.00 0.45 O ATOM 896 CB ASN A 61 4.970 10.603 6.481 1.00 0.43 C ATOM 897 CG ASN A 61 4.744 10.004 5.092 1.00 0.37 C ATOM 898 OD1 ASN A 61 3.660 9.565 4.763 1.00 0.67 O ATOM 899 ND2 ASN A 61 5.738 9.971 4.247 1.00 0.34 N ATOM 0 H ASN A 61 2.032 10.637 5.849 1.00 0.42 H new ATOM 0 HA ASN A 61 3.795 11.673 7.955 1.00 0.41 H new ATOM 0 HB2 ASN A 61 5.837 11.264 6.467 1.00 0.43 H new ATOM 0 HB3 ASN A 61 5.184 9.812 7.200 1.00 0.43 H new ATOM 0 HD21 ASN A 61 5.603 9.578 3.316 1.00 0.34 H new ATOM 0 HD22 ASN A 61 6.650 10.338 4.518 1.00 0.34 H new ATOM 906 N ASN A 62 3.237 13.684 6.647 1.00 0.34 N ATOM 907 CA ASN A 62 3.093 14.952 5.892 1.00 0.35 C ATOM 908 C ASN A 62 4.344 15.813 6.043 1.00 0.29 C ATOM 909 O ASN A 62 4.214 17.002 5.796 1.00 2.09 O ATOM 910 CB ASN A 62 1.889 15.718 6.452 1.00 0.44 C ATOM 911 CG ASN A 62 0.614 14.915 6.191 1.00 0.52 C ATOM 912 OD1 ASN A 62 0.488 13.732 6.728 1.00 1.02 O flip ATOM 913 ND2 ASN A 62 -0.275 15.356 5.492 1.00 0.16 N flip ATOM 914 OXT ASN A 62 5.356 15.237 6.401 1.00 2.31 O ATOM 0 H ASN A 62 3.016 13.741 7.641 1.00 0.34 H new ATOM 0 HA ASN A 62 2.950 14.725 4.835 1.00 0.35 H new ATOM 0 HB2 ASN A 62 2.015 15.885 7.522 1.00 0.44 H new ATOM 0 HB3 ASN A 62 1.817 16.699 5.983 1.00 0.44 H new ATOM 0 HD21 ASN A 62 -0.181 16.280 5.070 1.00 0.16 H new ATOM 0 HD22 ASN A 62 -1.116 14.803 5.327 1.00 0.16 H new