USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 434 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 42 SER OG : rot 103:sc= 1.41 USER MOD Set 1.2: A 44 THR OG1 : rot 73:sc= 0.421! USER MOD Set 2.1: A 22 ASN : amide:sc= -0.325 X(o=-0.63,f=-0.32) USER MOD Set 2.2: A 47 ASN : amide:sc= -0.304 K(o=-0.63,f=-2.4!) USER MOD Set 3.1: A 21 HIS : no HE2:sc= -1.68! C(o=-2.6!,f=-2.9!) USER MOD Set 3.2: A 35 GLN : amide:sc= -0.965 X(o=-2.6,f=-2.8) USER MOD Set 4.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 39 SER OG : rot 180:sc= 0 USER MOD Set 5.1: A 6 HIS : no HD1:sc= -0.0767 X(o=-0.16,f=-0.086) USER MOD Set 5.2: A 8 LYS NZ :NH3+ 177:sc= -0.0814 (180deg=-0.116) USER MOD Single : A 1 LEU N :NH3+ 143:sc= 0.025 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 163:sc= -0.0659 (180deg=-0.338) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.336 F(o=-1.9,f=-0.34) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.14 K(o=1.1,f=-5!) USER MOD Single : A 17 LYS NZ :NH3+ 165:sc= -0.0295 (180deg=-0.227) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -116:sc= 1.29 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= 0.979 K(o=0.98,f=-0.11) USER MOD Single : A 48 LYS NZ :NH3+ -156:sc= 1.18 (180deg=0.939) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -3.38! C(o=-3.4!,f=-14!) USER MOD Single : A 57 LYS NZ :NH3+ -151:sc= 0.107 (180deg=-0.316) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.742 14.582 1.669 1.00 0.00 N ATOM 2 CA LEU A 1 4.755 13.380 2.490 1.00 0.00 C ATOM 3 C LEU A 1 5.875 12.494 2.109 1.00 0.00 C ATOM 4 O LEU A 1 6.149 12.312 0.937 1.00 0.00 O ATOM 5 CB LEU A 1 3.448 12.603 2.372 1.00 0.00 C ATOM 6 CG LEU A 1 2.302 13.070 3.244 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.055 12.277 2.924 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.673 12.880 4.701 1.00 0.00 C ATOM 0 H1 LEU A 1 3.759 14.853 1.466 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.216 15.355 2.178 1.00 0.00 H new ATOM 0 H3 LEU A 1 5.242 14.398 0.776 1.00 0.00 H new ATOM 0 HA LEU A 1 4.879 13.705 3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.122 12.640 1.332 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.650 11.558 2.606 1.00 0.00 H new ATOM 0 HG LEU A 1 2.107 14.125 3.053 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.235 12.619 3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.791 12.421 1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.239 11.219 3.109 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.850 13.215 5.333 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.870 11.825 4.892 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.566 13.463 4.928 1.00 0.00 H new ATOM 22 N LYS A 2 6.539 11.954 3.076 1.00 0.00 N ATOM 23 CA LYS A 2 7.555 11.008 2.806 1.00 0.00 C ATOM 24 C LYS A 2 7.057 9.642 3.252 1.00 0.00 C ATOM 25 O LYS A 2 6.823 9.415 4.427 1.00 0.00 O ATOM 26 CB LYS A 2 8.897 11.411 3.447 1.00 0.00 C ATOM 27 CG LYS A 2 8.865 11.550 4.960 1.00 0.00 C ATOM 28 CD LYS A 2 10.220 11.931 5.532 1.00 0.00 C ATOM 29 CE LYS A 2 10.587 13.383 5.249 1.00 0.00 C ATOM 30 NZ LYS A 2 9.646 14.332 5.885 1.00 0.00 N ATOM 0 H LYS A 2 6.391 12.157 4.065 1.00 0.00 H new ATOM 0 HA LYS A 2 7.763 10.970 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 2 9.648 10.668 3.180 1.00 0.00 H new ATOM 0 HB3 LYS A 2 9.219 12.359 3.016 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.130 12.306 5.238 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.538 10.609 5.402 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.216 11.764 6.609 1.00 0.00 H new ATOM 0 HD3 LYS A 2 10.985 11.278 5.111 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.597 13.578 5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 2 10.596 13.550 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.076 15.278 5.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.765 14.370 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.434 14.015 6.853 1.00 0.00 H new ATOM 44 N CYS A 3 6.834 8.778 2.320 1.00 0.00 N ATOM 45 CA CYS A 3 6.263 7.481 2.609 1.00 0.00 C ATOM 46 C CYS A 3 7.001 6.401 1.841 1.00 0.00 C ATOM 47 O CYS A 3 7.769 6.708 0.910 1.00 0.00 O ATOM 48 CB CYS A 3 4.748 7.470 2.320 1.00 0.00 C ATOM 49 SG CYS A 3 3.781 8.620 3.371 1.00 0.00 S ATOM 0 H CYS A 3 7.038 8.939 1.334 1.00 0.00 H new ATOM 0 HA CYS A 3 6.383 7.270 3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.586 7.727 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.369 6.458 2.462 1.00 0.00 H new ATOM 54 N PHE A 4 6.802 5.146 2.226 1.00 0.00 N ATOM 55 CA PHE A 4 7.514 4.024 1.618 1.00 0.00 C ATOM 56 C PHE A 4 6.842 3.605 0.312 1.00 0.00 C ATOM 57 O PHE A 4 6.357 2.481 0.171 1.00 0.00 O ATOM 58 CB PHE A 4 7.578 2.824 2.569 1.00 0.00 C ATOM 59 CG PHE A 4 8.254 3.087 3.887 1.00 0.00 C ATOM 60 CD1 PHE A 4 9.628 3.025 3.997 1.00 0.00 C ATOM 61 CD2 PHE A 4 7.509 3.371 5.020 1.00 0.00 C ATOM 62 CE1 PHE A 4 10.248 3.240 5.208 1.00 0.00 C ATOM 63 CE2 PHE A 4 8.121 3.592 6.233 1.00 0.00 C ATOM 64 CZ PHE A 4 9.495 3.526 6.328 1.00 0.00 C ATOM 0 H PHE A 4 6.149 4.877 2.962 1.00 0.00 H new ATOM 0 HA PHE A 4 8.531 4.357 1.410 1.00 0.00 H new ATOM 0 HB2 PHE A 4 6.562 2.479 2.762 1.00 0.00 H new ATOM 0 HB3 PHE A 4 8.101 2.010 2.067 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.224 2.805 3.124 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.432 3.420 4.950 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.324 3.185 5.281 1.00 0.00 H new ATOM 0 HE2 PHE A 4 7.527 3.816 7.107 1.00 0.00 H new ATOM 0 HZ PHE A 4 9.981 3.698 7.277 1.00 0.00 H new ATOM 74 N GLN A 5 6.836 4.511 -0.636 1.00 0.00 N ATOM 75 CA GLN A 5 6.157 4.318 -1.914 1.00 0.00 C ATOM 76 C GLN A 5 6.891 3.276 -2.774 1.00 0.00 C ATOM 77 O GLN A 5 6.291 2.563 -3.569 1.00 0.00 O ATOM 78 CB GLN A 5 6.046 5.660 -2.642 1.00 0.00 C ATOM 79 CG GLN A 5 5.106 5.680 -3.839 1.00 0.00 C ATOM 80 CD GLN A 5 5.083 7.015 -4.551 1.00 0.00 C ATOM 81 OE1 GLN A 5 6.209 7.664 -4.611 1.00 0.00 O flip ATOM 82 NE2 GLN A 5 4.050 7.427 -5.092 1.00 0.00 N flip ATOM 0 H GLN A 5 7.303 5.414 -0.551 1.00 0.00 H new ATOM 0 HA GLN A 5 5.153 3.936 -1.730 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.714 6.414 -1.929 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.040 5.955 -2.978 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.407 4.904 -4.543 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.098 5.435 -3.506 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.187 6.888 -5.021 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.061 8.306 -5.609 1.00 0.00 H new ATOM 91 N HIS A 6 8.189 3.221 -2.627 1.00 0.00 N ATOM 92 CA HIS A 6 9.000 2.221 -3.321 1.00 0.00 C ATOM 93 C HIS A 6 9.457 1.151 -2.316 1.00 0.00 C ATOM 94 O HIS A 6 10.010 0.110 -2.673 1.00 0.00 O ATOM 95 CB HIS A 6 10.212 2.920 -4.003 1.00 0.00 C ATOM 96 CG HIS A 6 11.181 1.999 -4.700 1.00 0.00 C ATOM 97 ND1 HIS A 6 10.976 1.454 -5.943 1.00 0.00 N ATOM 98 CD2 HIS A 6 12.374 1.517 -4.275 1.00 0.00 C ATOM 99 CE1 HIS A 6 12.017 0.671 -6.229 1.00 0.00 C ATOM 100 NE2 HIS A 6 12.901 0.677 -5.241 1.00 0.00 N ATOM 0 H HIS A 6 8.722 3.856 -2.032 1.00 0.00 H new ATOM 0 HA HIS A 6 8.413 1.730 -4.097 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.833 3.639 -4.730 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.755 3.487 -3.247 1.00 0.00 H new ATOM 0 HD2 HIS A 6 12.841 1.752 -3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.125 0.107 -7.144 1.00 0.00 H new ATOM 0 HE2 HIS A 6 13.785 0.169 -5.201 1.00 0.00 H new ATOM 108 N GLY A 7 9.178 1.413 -1.068 1.00 0.00 N ATOM 109 CA GLY A 7 9.688 0.595 0.011 1.00 0.00 C ATOM 110 C GLY A 7 10.721 1.392 0.752 1.00 0.00 C ATOM 111 O GLY A 7 11.085 1.104 1.887 1.00 0.00 O ATOM 0 H GLY A 7 8.595 2.193 -0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.880 0.302 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.125 -0.323 -0.381 1.00 0.00 H new ATOM 115 N LYS A 8 11.178 2.411 0.075 1.00 0.00 N ATOM 116 CA LYS A 8 12.096 3.376 0.596 1.00 0.00 C ATOM 117 C LYS A 8 11.320 4.634 0.887 1.00 0.00 C ATOM 118 O LYS A 8 10.250 4.856 0.284 1.00 0.00 O ATOM 119 CB LYS A 8 13.183 3.679 -0.438 1.00 0.00 C ATOM 120 CG LYS A 8 14.072 2.499 -0.768 1.00 0.00 C ATOM 121 CD LYS A 8 15.046 2.836 -1.880 1.00 0.00 C ATOM 122 CE LYS A 8 15.996 1.681 -2.161 1.00 0.00 C ATOM 123 NZ LYS A 8 15.294 0.427 -2.551 1.00 0.00 N ATOM 0 H LYS A 8 10.908 2.595 -0.891 1.00 0.00 H new ATOM 0 HA LYS A 8 12.572 2.994 1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.709 4.030 -1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.804 4.495 -0.068 1.00 0.00 H new ATOM 0 HG2 LYS A 8 14.624 2.197 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.457 1.650 -1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 8 14.493 3.082 -2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 8 15.620 3.721 -1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 8 16.682 1.969 -2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 8 16.600 1.491 -1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.995 -0.307 -2.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.697 0.104 -1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.699 0.607 -3.385 1.00 0.00 H new ATOM 137 N VAL A 9 11.826 5.427 1.788 1.00 0.00 N ATOM 138 CA VAL A 9 11.220 6.678 2.149 1.00 0.00 C ATOM 139 C VAL A 9 11.448 7.663 1.022 1.00 0.00 C ATOM 140 O VAL A 9 12.583 8.094 0.780 1.00 0.00 O ATOM 141 CB VAL A 9 11.834 7.261 3.454 1.00 0.00 C ATOM 142 CG1 VAL A 9 11.142 8.552 3.847 1.00 0.00 C ATOM 143 CG2 VAL A 9 11.768 6.261 4.591 1.00 0.00 C ATOM 0 H VAL A 9 12.683 5.220 2.300 1.00 0.00 H new ATOM 0 HA VAL A 9 10.157 6.508 2.321 1.00 0.00 H new ATOM 0 HB VAL A 9 12.884 7.476 3.254 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.589 8.940 4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.257 9.284 3.048 1.00 0.00 H new ATOM 0 HG13 VAL A 9 10.082 8.360 4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 9 12.205 6.700 5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.728 5.999 4.785 1.00 0.00 H new ATOM 0 HG23 VAL A 9 12.323 5.363 4.319 1.00 0.00 H new ATOM 153 N VAL A 10 10.409 7.972 0.307 1.00 0.00 N ATOM 154 CA VAL A 10 10.500 8.904 -0.776 1.00 0.00 C ATOM 155 C VAL A 10 9.513 10.021 -0.544 1.00 0.00 C ATOM 156 O VAL A 10 8.489 9.825 0.128 1.00 0.00 O ATOM 157 CB VAL A 10 10.228 8.244 -2.168 1.00 0.00 C ATOM 158 CG1 VAL A 10 11.205 7.115 -2.453 1.00 0.00 C ATOM 159 CG2 VAL A 10 8.804 7.737 -2.276 1.00 0.00 C ATOM 0 H VAL A 10 9.477 7.587 0.457 1.00 0.00 H new ATOM 0 HA VAL A 10 11.521 9.285 -0.799 1.00 0.00 H new ATOM 0 HB VAL A 10 10.374 9.022 -2.917 1.00 0.00 H new ATOM 0 HG11 VAL A 10 10.985 6.681 -3.428 1.00 0.00 H new ATOM 0 HG12 VAL A 10 12.223 7.505 -2.451 1.00 0.00 H new ATOM 0 HG13 VAL A 10 11.109 6.348 -1.684 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.652 7.285 -3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.623 6.992 -1.501 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.111 8.569 -2.149 1.00 0.00 H new ATOM 169 N THR A 11 9.822 11.174 -1.038 1.00 0.00 N ATOM 170 CA THR A 11 8.936 12.276 -0.938 1.00 0.00 C ATOM 171 C THR A 11 7.892 12.193 -2.047 1.00 0.00 C ATOM 172 O THR A 11 8.199 12.345 -3.236 1.00 0.00 O ATOM 173 CB THR A 11 9.707 13.610 -1.004 1.00 0.00 C ATOM 174 OG1 THR A 11 10.642 13.659 0.087 1.00 0.00 O ATOM 175 CG2 THR A 11 8.763 14.803 -0.913 1.00 0.00 C ATOM 0 H THR A 11 10.697 11.375 -1.522 1.00 0.00 H new ATOM 0 HA THR A 11 8.430 12.238 0.027 1.00 0.00 H new ATOM 0 HB THR A 11 10.228 13.663 -1.960 1.00 0.00 H new ATOM 0 HG1 THR A 11 11.139 14.503 0.054 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.339 15.727 -0.963 1.00 0.00 H new ATOM 0 HG22 THR A 11 8.056 14.771 -1.742 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.218 14.765 0.030 1.00 0.00 H new ATOM 183 N CYS A 12 6.705 11.879 -1.654 1.00 0.00 N ATOM 184 CA CYS A 12 5.579 11.831 -2.522 1.00 0.00 C ATOM 185 C CYS A 12 5.164 13.265 -2.767 1.00 0.00 C ATOM 186 O CYS A 12 5.190 14.081 -1.832 1.00 0.00 O ATOM 187 CB CYS A 12 4.491 11.002 -1.841 1.00 0.00 C ATOM 188 SG CYS A 12 5.110 9.334 -1.355 1.00 0.00 S ATOM 0 H CYS A 12 6.485 11.641 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 12 5.788 11.359 -3.482 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.132 11.529 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.641 10.893 -2.515 1.00 0.00 H new ATOM 193 N HIS A 13 4.850 13.585 -4.013 1.00 0.00 N ATOM 194 CA HIS A 13 4.586 14.959 -4.456 1.00 0.00 C ATOM 195 C HIS A 13 3.453 15.592 -3.650 1.00 0.00 C ATOM 196 O HIS A 13 2.662 14.890 -3.034 1.00 0.00 O ATOM 197 CB HIS A 13 4.249 14.969 -5.958 1.00 0.00 C ATOM 198 CG HIS A 13 4.530 16.271 -6.650 1.00 0.00 C ATOM 199 ND1 HIS A 13 3.576 17.090 -7.212 1.00 0.00 N ATOM 200 CD2 HIS A 13 5.715 16.865 -6.896 1.00 0.00 C ATOM 201 CE1 HIS A 13 4.197 18.127 -7.769 1.00 0.00 C ATOM 202 NE2 HIS A 13 5.503 18.042 -7.605 1.00 0.00 N ATOM 0 H HIS A 13 4.769 12.895 -4.759 1.00 0.00 H new ATOM 0 HA HIS A 13 5.485 15.552 -4.288 1.00 0.00 H new ATOM 0 HB2 HIS A 13 4.818 14.180 -6.450 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.194 14.726 -6.082 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.569 16.930 -7.203 1.00 0.00 H new ATOM 0 HD2 HIS A 13 6.679 16.486 -6.590 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.697 18.932 -8.287 1.00 0.00 H new ATOM 210 N ARG A 14 3.359 16.910 -3.695 1.00 0.00 N ATOM 211 CA ARG A 14 2.366 17.657 -2.905 1.00 0.00 C ATOM 212 C ARG A 14 0.920 17.301 -3.283 1.00 0.00 C ATOM 213 O ARG A 14 -0.003 17.565 -2.525 1.00 0.00 O ATOM 214 CB ARG A 14 2.599 19.171 -3.006 1.00 0.00 C ATOM 215 CG ARG A 14 3.950 19.644 -2.469 1.00 0.00 C ATOM 216 CD ARG A 14 4.120 19.360 -0.976 1.00 0.00 C ATOM 217 NE ARG A 14 5.434 19.821 -0.477 1.00 0.00 N ATOM 218 CZ ARG A 14 5.984 19.473 0.701 1.00 0.00 C ATOM 219 NH1 ARG A 14 5.324 18.698 1.545 1.00 0.00 N ATOM 220 NH2 ARG A 14 7.188 19.925 1.032 1.00 0.00 N ATOM 0 H ARG A 14 3.959 17.499 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 14 2.507 17.355 -1.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.513 19.470 -4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.806 19.684 -2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.750 19.152 -3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.053 20.715 -2.646 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.325 19.855 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.017 18.290 -0.795 1.00 0.00 H new ATOM 0 HE ARG A 14 5.966 20.454 -1.074 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.392 18.360 1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.747 18.438 2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.697 20.536 0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.604 19.661 1.925 1.00 0.00 H new ATOM 234 N ASP A 15 0.739 16.689 -4.448 1.00 0.00 N ATOM 235 CA ASP A 15 -0.585 16.225 -4.884 1.00 0.00 C ATOM 236 C ASP A 15 -0.993 15.040 -4.047 1.00 0.00 C ATOM 237 O ASP A 15 -2.173 14.795 -3.804 1.00 0.00 O ATOM 238 CB ASP A 15 -0.571 15.762 -6.346 1.00 0.00 C ATOM 239 CG ASP A 15 -0.233 16.830 -7.336 1.00 0.00 C ATOM 240 OD1 ASP A 15 0.955 17.074 -7.567 1.00 0.00 O ATOM 241 OD2 ASP A 15 -1.143 17.415 -7.935 1.00 0.00 O ATOM 0 H ASP A 15 1.490 16.500 -5.112 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.277 17.060 -4.775 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.148 14.949 -6.449 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.551 15.353 -6.593 1.00 0.00 H new ATOM 246 N MET A 16 0.001 14.300 -3.617 1.00 0.00 N ATOM 247 CA MET A 16 -0.188 13.104 -2.856 1.00 0.00 C ATOM 248 C MET A 16 -0.478 13.434 -1.429 1.00 0.00 C ATOM 249 O MET A 16 0.406 13.804 -0.662 1.00 0.00 O ATOM 250 CB MET A 16 1.003 12.128 -3.007 1.00 0.00 C ATOM 251 CG MET A 16 1.045 11.437 -4.342 1.00 0.00 C ATOM 252 SD MET A 16 1.301 12.537 -5.728 1.00 0.00 S ATOM 253 CE MET A 16 1.023 11.378 -7.039 1.00 0.00 C ATOM 0 H MET A 16 0.980 14.523 -3.794 1.00 0.00 H new ATOM 0 HA MET A 16 -1.056 12.581 -3.256 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.933 12.677 -2.861 1.00 0.00 H new ATOM 0 HB3 MET A 16 0.949 11.377 -2.219 1.00 0.00 H new ATOM 0 HG2 MET A 16 1.843 10.695 -4.329 1.00 0.00 H new ATOM 0 HG3 MET A 16 0.110 10.897 -4.489 1.00 0.00 H new ATOM 0 HE1 MET A 16 1.139 11.880 -7.999 1.00 0.00 H new ATOM 0 HE2 MET A 16 1.745 10.565 -6.965 1.00 0.00 H new ATOM 0 HE3 MET A 16 0.013 10.975 -6.960 1.00 0.00 H new ATOM 263 N LYS A 17 -1.736 13.354 -1.098 1.00 0.00 N ATOM 264 CA LYS A 17 -2.212 13.657 0.226 1.00 0.00 C ATOM 265 C LYS A 17 -2.242 12.410 1.059 1.00 0.00 C ATOM 266 O LYS A 17 -2.217 12.474 2.284 1.00 0.00 O ATOM 267 CB LYS A 17 -3.634 14.199 0.164 1.00 0.00 C ATOM 268 CG LYS A 17 -3.833 15.424 -0.691 1.00 0.00 C ATOM 269 CD LYS A 17 -5.298 15.812 -0.697 1.00 0.00 C ATOM 270 CE LYS A 17 -5.564 17.003 -1.585 1.00 0.00 C ATOM 271 NZ LYS A 17 -5.216 16.738 -2.995 1.00 0.00 N ATOM 0 H LYS A 17 -2.471 13.073 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.541 14.396 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.287 13.410 -0.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.959 14.431 1.178 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.231 16.248 -0.308 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.495 15.228 -1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.896 14.966 -1.037 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.617 16.040 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.617 17.276 -1.518 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.990 17.857 -1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.641 17.469 -3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.182 16.755 -3.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.579 15.804 -3.272 1.00 0.00 H new ATOM 285 N PHE A 18 -2.295 11.278 0.399 1.00 0.00 N ATOM 286 CA PHE A 18 -2.482 10.032 1.082 1.00 0.00 C ATOM 287 C PHE A 18 -1.417 9.051 0.686 1.00 0.00 C ATOM 288 O PHE A 18 -1.072 8.933 -0.497 1.00 0.00 O ATOM 289 CB PHE A 18 -3.849 9.425 0.718 1.00 0.00 C ATOM 290 CG PHE A 18 -5.032 10.324 0.958 1.00 0.00 C ATOM 291 CD1 PHE A 18 -5.665 10.347 2.185 1.00 0.00 C ATOM 292 CD2 PHE A 18 -5.516 11.138 -0.057 1.00 0.00 C ATOM 293 CE1 PHE A 18 -6.757 11.163 2.399 1.00 0.00 C ATOM 294 CE2 PHE A 18 -6.603 11.956 0.150 1.00 0.00 C ATOM 295 CZ PHE A 18 -7.227 11.970 1.380 1.00 0.00 C ATOM 0 H PHE A 18 -2.210 11.200 -0.614 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.429 10.228 2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.835 9.143 -0.335 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.987 8.509 1.292 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.302 9.720 2.986 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.033 11.129 -1.023 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.244 11.171 3.363 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.967 12.586 -0.649 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.081 12.610 1.547 1.00 0.00 H new ATOM 305 N CYS A 19 -0.913 8.361 1.638 1.00 0.00 N ATOM 306 CA CYS A 19 -0.012 7.292 1.400 1.00 0.00 C ATOM 307 C CYS A 19 -0.818 6.025 1.589 1.00 0.00 C ATOM 308 O CYS A 19 -1.525 5.879 2.594 1.00 0.00 O ATOM 309 CB CYS A 19 1.172 7.354 2.367 1.00 0.00 C ATOM 310 SG CYS A 19 2.069 8.950 2.324 1.00 0.00 S ATOM 0 H CYS A 19 -1.117 8.524 2.624 1.00 0.00 H new ATOM 0 HA CYS A 19 0.415 7.338 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.813 7.176 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.867 6.549 2.129 1.00 0.00 H new ATOM 315 N TYR A 20 -0.787 5.147 0.635 1.00 0.00 N ATOM 316 CA TYR A 20 -1.615 3.988 0.712 1.00 0.00 C ATOM 317 C TYR A 20 -0.814 2.741 0.956 1.00 0.00 C ATOM 318 O TYR A 20 0.396 2.695 0.713 1.00 0.00 O ATOM 319 CB TYR A 20 -2.544 3.831 -0.523 1.00 0.00 C ATOM 320 CG TYR A 20 -1.861 3.569 -1.859 1.00 0.00 C ATOM 321 CD1 TYR A 20 -1.497 2.282 -2.240 1.00 0.00 C ATOM 322 CD2 TYR A 20 -1.614 4.599 -2.749 1.00 0.00 C ATOM 323 CE1 TYR A 20 -0.910 2.035 -3.456 1.00 0.00 C ATOM 324 CE2 TYR A 20 -1.018 4.355 -3.970 1.00 0.00 C ATOM 325 CZ TYR A 20 -0.671 3.067 -4.314 1.00 0.00 C ATOM 326 OH TYR A 20 -0.082 2.815 -5.525 1.00 0.00 O ATOM 0 H TYR A 20 -0.202 5.211 -0.198 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.263 4.137 1.575 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.236 3.012 -0.327 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.142 4.738 -0.618 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.680 1.459 -1.565 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.892 5.609 -2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.639 1.027 -3.732 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.825 5.170 -4.652 1.00 0.00 H new ATOM 0 HH TYR A 20 0.019 3.654 -6.021 1.00 0.00 H new ATOM 336 N HIS A 21 -1.493 1.764 1.433 1.00 0.00 N ATOM 337 CA HIS A 21 -0.978 0.478 1.696 1.00 0.00 C ATOM 338 C HIS A 21 -1.908 -0.535 1.057 1.00 0.00 C ATOM 339 O HIS A 21 -2.999 -0.804 1.553 1.00 0.00 O ATOM 340 CB HIS A 21 -0.856 0.270 3.233 1.00 0.00 C ATOM 341 CG HIS A 21 -0.579 -1.144 3.702 1.00 0.00 C ATOM 342 ND1 HIS A 21 -1.044 -1.645 4.895 1.00 0.00 N ATOM 343 CD2 HIS A 21 0.107 -2.161 3.115 1.00 0.00 C ATOM 344 CE1 HIS A 21 -0.653 -2.910 4.999 1.00 0.00 C ATOM 345 NE2 HIS A 21 0.053 -3.278 3.940 1.00 0.00 N ATOM 0 H HIS A 21 -2.483 1.849 1.663 1.00 0.00 H new ATOM 0 HA HIS A 21 0.020 0.356 1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.059 0.915 3.603 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.782 0.609 3.698 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -1.595 -1.132 5.583 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.612 -2.109 2.162 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.880 -3.553 5.836 1.00 0.00 H new ATOM 353 N ASN A 22 -1.501 -1.029 -0.064 1.00 0.00 N ATOM 354 CA ASN A 22 -2.222 -2.067 -0.740 1.00 0.00 C ATOM 355 C ASN A 22 -1.492 -3.345 -0.444 1.00 0.00 C ATOM 356 O ASN A 22 -0.298 -3.473 -0.763 1.00 0.00 O ATOM 357 CB ASN A 22 -2.231 -1.820 -2.247 1.00 0.00 C ATOM 358 CG ASN A 22 -3.018 -2.851 -3.028 1.00 0.00 C ATOM 359 OD1 ASN A 22 -2.503 -3.909 -3.395 1.00 0.00 O ATOM 360 ND2 ASN A 22 -4.250 -2.539 -3.332 1.00 0.00 N ATOM 0 H ASN A 22 -0.654 -0.725 -0.544 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.259 -2.104 -0.405 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.649 -0.832 -2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.203 -1.808 -2.610 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.816 -3.179 -3.889 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.646 -1.655 -3.012 1.00 0.00 H new ATOM 367 N THR A 23 -2.146 -4.251 0.195 1.00 0.00 N ATOM 368 CA THR A 23 -1.521 -5.473 0.556 1.00 0.00 C ATOM 369 C THR A 23 -2.236 -6.642 -0.109 1.00 0.00 C ATOM 370 O THR A 23 -3.476 -6.681 -0.172 1.00 0.00 O ATOM 371 CB THR A 23 -1.454 -5.635 2.117 1.00 0.00 C ATOM 372 OG1 THR A 23 -0.762 -6.839 2.492 1.00 0.00 O ATOM 373 CG2 THR A 23 -2.844 -5.618 2.757 1.00 0.00 C ATOM 0 H THR A 23 -3.122 -4.167 0.480 1.00 0.00 H new ATOM 0 HA THR A 23 -0.492 -5.462 0.197 1.00 0.00 H new ATOM 0 HB THR A 23 -0.896 -4.777 2.491 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.736 -6.910 3.469 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.749 -5.733 3.837 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.335 -4.671 2.535 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.439 -6.438 2.356 1.00 0.00 H new ATOM 381 N GLY A 24 -1.466 -7.542 -0.664 1.00 0.00 N ATOM 382 CA GLY A 24 -2.029 -8.719 -1.255 1.00 0.00 C ATOM 383 C GLY A 24 -2.254 -9.769 -0.206 1.00 0.00 C ATOM 384 O GLY A 24 -1.820 -9.602 0.946 1.00 0.00 O ATOM 0 H GLY A 24 -0.449 -7.479 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.972 -8.474 -1.743 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.361 -9.102 -2.026 1.00 0.00 H new ATOM 388 N MET A 25 -2.913 -10.835 -0.571 1.00 0.00 N ATOM 389 CA MET A 25 -3.195 -11.902 0.361 1.00 0.00 C ATOM 390 C MET A 25 -1.922 -12.710 0.581 1.00 0.00 C ATOM 391 O MET A 25 -1.087 -12.794 -0.320 1.00 0.00 O ATOM 392 CB MET A 25 -4.339 -12.790 -0.161 1.00 0.00 C ATOM 393 CG MET A 25 -5.644 -12.036 -0.387 1.00 0.00 C ATOM 394 SD MET A 25 -6.986 -13.095 -0.972 1.00 0.00 S ATOM 395 CE MET A 25 -8.291 -11.880 -1.180 1.00 0.00 C ATOM 0 H MET A 25 -3.269 -10.992 -1.514 1.00 0.00 H new ATOM 0 HA MET A 25 -3.521 -11.484 1.313 1.00 0.00 H new ATOM 0 HB2 MET A 25 -4.030 -13.252 -1.098 1.00 0.00 H new ATOM 0 HB3 MET A 25 -4.514 -13.597 0.550 1.00 0.00 H new ATOM 0 HG2 MET A 25 -5.946 -11.559 0.545 1.00 0.00 H new ATOM 0 HG3 MET A 25 -5.475 -11.240 -1.112 1.00 0.00 H new ATOM 0 HE1 MET A 25 -9.194 -12.374 -1.539 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.496 -11.399 -0.224 1.00 0.00 H new ATOM 0 HE3 MET A 25 -7.976 -11.129 -1.904 1.00 0.00 H new ATOM 405 N PRO A 26 -1.715 -13.256 1.784 1.00 0.00 N ATOM 406 CA PRO A 26 -0.506 -14.019 2.102 1.00 0.00 C ATOM 407 C PRO A 26 -0.372 -15.300 1.268 1.00 0.00 C ATOM 408 O PRO A 26 -1.091 -16.282 1.482 1.00 0.00 O ATOM 409 CB PRO A 26 -0.665 -14.347 3.596 1.00 0.00 C ATOM 410 CG PRO A 26 -2.124 -14.216 3.870 1.00 0.00 C ATOM 411 CD PRO A 26 -2.627 -13.160 2.938 1.00 0.00 C ATOM 0 HA PRO A 26 0.398 -13.453 1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.311 -15.354 3.818 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.085 -13.662 4.214 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.639 -15.162 3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -2.302 -13.937 4.908 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.662 -13.341 2.648 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.592 -12.171 3.396 1.00 0.00 H new ATOM 419 N PHE A 27 0.527 -15.280 0.316 1.00 0.00 N ATOM 420 CA PHE A 27 0.759 -16.412 -0.551 1.00 0.00 C ATOM 421 C PHE A 27 2.201 -16.845 -0.447 1.00 0.00 C ATOM 422 O PHE A 27 3.092 -16.002 -0.256 1.00 0.00 O ATOM 423 CB PHE A 27 0.415 -16.088 -2.013 1.00 0.00 C ATOM 424 CG PHE A 27 -1.041 -15.817 -2.294 1.00 0.00 C ATOM 425 CD1 PHE A 27 -2.000 -16.790 -2.077 1.00 0.00 C ATOM 426 CD2 PHE A 27 -1.446 -14.589 -2.781 1.00 0.00 C ATOM 427 CE1 PHE A 27 -3.332 -16.544 -2.337 1.00 0.00 C ATOM 428 CE2 PHE A 27 -2.773 -14.336 -3.044 1.00 0.00 C ATOM 429 CZ PHE A 27 -3.720 -15.314 -2.823 1.00 0.00 C ATOM 0 H PHE A 27 1.122 -14.475 0.118 1.00 0.00 H new ATOM 0 HA PHE A 27 0.105 -17.222 -0.228 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.994 -15.217 -2.319 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.738 -16.921 -2.637 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.701 -17.756 -1.698 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.711 -13.817 -2.958 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.069 -17.313 -2.160 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.073 -13.371 -3.424 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.761 -15.117 -3.030 1.00 0.00 H new ATOM 439 N ARG A 28 2.433 -18.142 -0.528 1.00 0.00 N ATOM 440 CA ARG A 28 3.778 -18.696 -0.463 1.00 0.00 C ATOM 441 C ARG A 28 4.654 -18.112 -1.572 1.00 0.00 C ATOM 442 O ARG A 28 4.294 -18.165 -2.760 1.00 0.00 O ATOM 443 CB ARG A 28 3.769 -20.245 -0.529 1.00 0.00 C ATOM 444 CG ARG A 28 3.151 -20.846 -1.790 1.00 0.00 C ATOM 445 CD ARG A 28 3.220 -22.366 -1.779 1.00 0.00 C ATOM 446 NE ARG A 28 2.587 -22.947 -2.974 1.00 0.00 N ATOM 447 CZ ARG A 28 2.615 -24.246 -3.324 1.00 0.00 C ATOM 448 NH1 ARG A 28 3.296 -25.126 -2.611 1.00 0.00 N ATOM 449 NH2 ARG A 28 1.958 -24.649 -4.395 1.00 0.00 N ATOM 0 H ARG A 28 1.699 -18.841 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 28 4.201 -18.415 0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.796 -20.601 -0.444 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.227 -20.625 0.337 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.111 -20.529 -1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.671 -20.464 -2.668 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.262 -22.683 -1.728 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.727 -22.746 -0.884 1.00 0.00 H new ATOM 0 HE ARG A 28 2.083 -22.309 -3.591 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.810 -24.824 -1.783 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.308 -26.107 -2.889 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.432 -23.977 -4.954 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.976 -25.633 -4.664 1.00 0.00 H new ATOM 463 N ASN A 29 5.750 -17.481 -1.158 1.00 0.00 N ATOM 464 CA ASN A 29 6.758 -16.870 -2.052 1.00 0.00 C ATOM 465 C ASN A 29 6.225 -15.641 -2.778 1.00 0.00 C ATOM 466 O ASN A 29 6.897 -15.082 -3.657 1.00 0.00 O ATOM 467 CB ASN A 29 7.319 -17.881 -3.075 1.00 0.00 C ATOM 468 CG ASN A 29 8.180 -18.979 -2.471 1.00 0.00 C ATOM 469 OD1 ASN A 29 8.007 -19.376 -1.318 1.00 0.00 O ATOM 470 ND2 ASN A 29 9.099 -19.494 -3.246 1.00 0.00 N ATOM 0 H ASN A 29 5.977 -17.372 -0.170 1.00 0.00 H new ATOM 0 HA ASN A 29 7.572 -16.552 -1.400 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.486 -18.341 -3.606 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.909 -17.340 -3.815 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.696 -20.245 -2.900 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.219 -19.144 -4.197 1.00 0.00 H new ATOM 477 N LEU A 30 5.048 -15.201 -2.418 1.00 0.00 N ATOM 478 CA LEU A 30 4.446 -14.063 -3.058 1.00 0.00 C ATOM 479 C LEU A 30 4.031 -13.035 -2.035 1.00 0.00 C ATOM 480 O LEU A 30 3.031 -13.204 -1.330 1.00 0.00 O ATOM 481 CB LEU A 30 3.256 -14.483 -3.941 1.00 0.00 C ATOM 482 CG LEU A 30 2.457 -13.349 -4.612 1.00 0.00 C ATOM 483 CD1 LEU A 30 3.342 -12.519 -5.531 1.00 0.00 C ATOM 484 CD2 LEU A 30 1.271 -13.910 -5.379 1.00 0.00 C ATOM 0 H LEU A 30 4.484 -15.618 -1.678 1.00 0.00 H new ATOM 0 HA LEU A 30 5.192 -13.609 -3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.629 -15.145 -4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.569 -15.068 -3.330 1.00 0.00 H new ATOM 0 HG LEU A 30 2.083 -12.694 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.749 -11.727 -5.989 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.153 -12.077 -4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.758 -13.158 -6.310 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.720 -13.093 -5.845 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.627 -14.594 -6.149 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.615 -14.446 -4.693 1.00 0.00 H new ATOM 496 N LYS A 31 4.816 -12.003 -1.931 1.00 0.00 N ATOM 497 CA LYS A 31 4.539 -10.903 -1.058 1.00 0.00 C ATOM 498 C LYS A 31 4.198 -9.697 -1.910 1.00 0.00 C ATOM 499 O LYS A 31 5.086 -9.053 -2.472 1.00 0.00 O ATOM 500 CB LYS A 31 5.753 -10.609 -0.155 1.00 0.00 C ATOM 501 CG LYS A 31 5.562 -9.452 0.836 1.00 0.00 C ATOM 502 CD LYS A 31 4.392 -9.690 1.784 1.00 0.00 C ATOM 503 CE LYS A 31 4.595 -10.929 2.647 1.00 0.00 C ATOM 504 NZ LYS A 31 3.429 -11.212 3.507 1.00 0.00 N ATOM 0 H LYS A 31 5.682 -11.902 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 31 3.699 -11.145 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.996 -11.511 0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.612 -10.387 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.475 -9.319 1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.397 -8.527 0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.264 -8.819 2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.474 -9.798 1.206 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.787 -11.789 2.005 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.479 -10.794 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.615 -12.063 4.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 3.260 -10.404 4.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.590 -11.368 2.913 1.00 0.00 H new ATOM 518 N LEU A 32 2.933 -9.438 -2.060 1.00 0.00 N ATOM 519 CA LEU A 32 2.482 -8.331 -2.849 1.00 0.00 C ATOM 520 C LEU A 32 2.272 -7.128 -1.960 1.00 0.00 C ATOM 521 O LEU A 32 1.323 -7.075 -1.161 1.00 0.00 O ATOM 522 CB LEU A 32 1.189 -8.687 -3.587 1.00 0.00 C ATOM 523 CG LEU A 32 0.574 -7.586 -4.460 1.00 0.00 C ATOM 524 CD1 LEU A 32 1.499 -7.208 -5.610 1.00 0.00 C ATOM 525 CD2 LEU A 32 -0.783 -8.021 -4.976 1.00 0.00 C ATOM 0 H LEU A 32 2.185 -9.988 -1.639 1.00 0.00 H new ATOM 0 HA LEU A 32 3.241 -8.094 -3.595 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.384 -9.554 -4.218 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.447 -8.991 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 32 0.442 -6.698 -3.842 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.033 -6.425 -6.209 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.446 -6.845 -5.211 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.680 -8.083 -6.234 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.208 -7.230 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.672 -8.927 -5.572 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.446 -8.219 -4.134 1.00 0.00 H new ATOM 537 N ILE A 33 3.170 -6.201 -2.065 1.00 0.00 N ATOM 538 CA ILE A 33 3.108 -4.979 -1.324 1.00 0.00 C ATOM 539 C ILE A 33 3.138 -3.803 -2.257 1.00 0.00 C ATOM 540 O ILE A 33 4.129 -3.566 -2.953 1.00 0.00 O ATOM 541 CB ILE A 33 4.241 -4.878 -0.241 1.00 0.00 C ATOM 542 CG1 ILE A 33 3.920 -5.776 0.959 1.00 0.00 C ATOM 543 CG2 ILE A 33 4.470 -3.438 0.227 1.00 0.00 C ATOM 544 CD1 ILE A 33 2.647 -5.371 1.690 1.00 0.00 C ATOM 0 H ILE A 33 3.982 -6.272 -2.679 1.00 0.00 H new ATOM 0 HA ILE A 33 2.162 -4.971 -0.782 1.00 0.00 H new ATOM 0 HB ILE A 33 5.163 -5.220 -0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.822 -6.806 0.617 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.756 -5.750 1.658 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.262 -3.420 0.975 1.00 0.00 H new ATOM 0 HG22 ILE A 33 4.760 -2.821 -0.623 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.551 -3.047 0.663 1.00 0.00 H new ATOM 0 HD11 ILE A 33 2.478 -6.047 2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.749 -4.351 2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.801 -5.424 1.005 1.00 0.00 H new ATOM 556 N LEU A 34 2.049 -3.109 -2.320 1.00 0.00 N ATOM 557 CA LEU A 34 1.979 -1.917 -3.092 1.00 0.00 C ATOM 558 C LEU A 34 1.640 -0.759 -2.187 1.00 0.00 C ATOM 559 O LEU A 34 0.511 -0.306 -2.123 1.00 0.00 O ATOM 560 CB LEU A 34 0.982 -2.014 -4.259 1.00 0.00 C ATOM 561 CG LEU A 34 1.249 -3.060 -5.334 1.00 0.00 C ATOM 562 CD1 LEU A 34 0.114 -3.043 -6.336 1.00 0.00 C ATOM 563 CD2 LEU A 34 2.576 -2.797 -6.033 1.00 0.00 C ATOM 0 H LEU A 34 1.185 -3.354 -1.837 1.00 0.00 H new ATOM 0 HA LEU A 34 2.956 -1.758 -3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.006 -2.208 -3.841 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.937 -1.039 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 34 1.309 -4.042 -4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.299 -3.790 -7.108 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.823 -3.271 -5.828 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.048 -2.056 -6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.743 -3.558 -6.796 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.552 -1.813 -6.501 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.385 -2.832 -5.303 1.00 0.00 H new ATOM 575 N GLN A 35 2.576 -0.398 -1.375 1.00 0.00 N ATOM 576 CA GLN A 35 2.443 0.777 -0.562 1.00 0.00 C ATOM 577 C GLN A 35 2.905 1.950 -1.371 1.00 0.00 C ATOM 578 O GLN A 35 4.051 1.992 -1.786 1.00 0.00 O ATOM 579 CB GLN A 35 3.261 0.661 0.708 1.00 0.00 C ATOM 580 CG GLN A 35 2.779 -0.414 1.642 1.00 0.00 C ATOM 581 CD GLN A 35 3.624 -0.547 2.879 1.00 0.00 C ATOM 582 OE1 GLN A 35 3.127 -0.906 3.931 1.00 0.00 O ATOM 583 NE2 GLN A 35 4.906 -0.305 2.763 1.00 0.00 N ATOM 0 H GLN A 35 3.454 -0.903 -1.252 1.00 0.00 H new ATOM 0 HA GLN A 35 1.402 0.901 -0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.299 0.461 0.444 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.243 1.618 1.230 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.751 -0.199 1.934 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.768 -1.367 1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.289 -0.006 1.866 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.521 -0.416 3.569 1.00 0.00 H new ATOM 592 N GLY A 36 2.037 2.875 -1.605 1.00 0.00 N ATOM 593 CA GLY A 36 2.376 3.974 -2.447 1.00 0.00 C ATOM 594 C GLY A 36 1.843 5.279 -1.931 1.00 0.00 C ATOM 595 O GLY A 36 1.520 5.392 -0.757 1.00 0.00 O ATOM 0 H GLY A 36 1.090 2.894 -1.227 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.460 4.038 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.984 3.795 -3.448 1.00 0.00 H new ATOM 599 N CYS A 37 1.746 6.253 -2.794 1.00 0.00 N ATOM 600 CA CYS A 37 1.200 7.544 -2.449 1.00 0.00 C ATOM 601 C CYS A 37 0.252 7.977 -3.538 1.00 0.00 C ATOM 602 O CYS A 37 0.551 7.831 -4.722 1.00 0.00 O ATOM 603 CB CYS A 37 2.295 8.600 -2.246 1.00 0.00 C ATOM 604 SG CYS A 37 3.463 8.241 -0.898 1.00 0.00 S ATOM 0 H CYS A 37 2.045 6.176 -3.766 1.00 0.00 H new ATOM 0 HA CYS A 37 0.671 7.451 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.856 8.705 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.821 9.562 -2.050 1.00 0.00 H new ATOM 609 N SER A 38 -0.880 8.486 -3.157 1.00 0.00 N ATOM 610 CA SER A 38 -1.873 8.878 -4.112 1.00 0.00 C ATOM 611 C SER A 38 -2.428 10.252 -3.781 1.00 0.00 C ATOM 612 O SER A 38 -2.356 10.718 -2.630 1.00 0.00 O ATOM 613 CB SER A 38 -2.998 7.841 -4.169 1.00 0.00 C ATOM 614 OG SER A 38 -3.949 8.161 -5.176 1.00 0.00 O ATOM 0 H SER A 38 -1.141 8.641 -2.183 1.00 0.00 H new ATOM 0 HA SER A 38 -1.402 8.931 -5.093 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.576 6.855 -4.365 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.495 7.788 -3.201 1.00 0.00 H new ATOM 0 HG SER A 38 -4.818 8.342 -4.760 1.00 0.00 H new ATOM 620 N SER A 39 -2.950 10.896 -4.787 1.00 0.00 N ATOM 621 CA SER A 39 -3.555 12.185 -4.665 1.00 0.00 C ATOM 622 C SER A 39 -4.953 12.055 -4.036 1.00 0.00 C ATOM 623 O SER A 39 -5.388 12.915 -3.275 1.00 0.00 O ATOM 624 CB SER A 39 -3.606 12.804 -6.054 1.00 0.00 C ATOM 625 OG SER A 39 -2.306 12.778 -6.635 1.00 0.00 O ATOM 0 H SER A 39 -2.965 10.526 -5.737 1.00 0.00 H new ATOM 0 HA SER A 39 -2.976 12.832 -4.007 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.308 12.255 -6.682 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.968 13.830 -5.993 1.00 0.00 H new ATOM 0 HG SER A 39 -2.340 13.175 -7.530 1.00 0.00 H new ATOM 631 N SER A 40 -5.627 10.963 -4.333 1.00 0.00 N ATOM 632 CA SER A 40 -6.923 10.673 -3.768 1.00 0.00 C ATOM 633 C SER A 40 -6.994 9.171 -3.492 1.00 0.00 C ATOM 634 O SER A 40 -6.499 8.370 -4.295 1.00 0.00 O ATOM 635 CB SER A 40 -8.027 11.100 -4.740 1.00 0.00 C ATOM 636 OG SER A 40 -7.864 12.468 -5.128 1.00 0.00 O ATOM 0 H SER A 40 -5.287 10.249 -4.977 1.00 0.00 H new ATOM 0 HA SER A 40 -7.067 11.225 -2.839 1.00 0.00 H new ATOM 0 HB2 SER A 40 -8.006 10.462 -5.624 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.002 10.964 -4.272 1.00 0.00 H new ATOM 0 HG SER A 40 -8.579 12.719 -5.750 1.00 0.00 H new ATOM 642 N CYS A 41 -7.561 8.789 -2.381 1.00 0.00 N ATOM 643 CA CYS A 41 -7.609 7.389 -2.012 1.00 0.00 C ATOM 644 C CYS A 41 -9.025 6.832 -2.160 1.00 0.00 C ATOM 645 O CYS A 41 -9.988 7.583 -2.314 1.00 0.00 O ATOM 646 CB CYS A 41 -7.089 7.199 -0.577 1.00 0.00 C ATOM 647 SG CYS A 41 -6.997 5.459 -0.023 1.00 0.00 S ATOM 0 H CYS A 41 -7.998 9.422 -1.711 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.962 6.831 -2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.096 7.643 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.736 7.750 0.106 1.00 0.00 H new ATOM 652 N SER A 42 -9.131 5.538 -2.143 1.00 0.00 N ATOM 653 CA SER A 42 -10.358 4.830 -2.244 1.00 0.00 C ATOM 654 C SER A 42 -10.891 4.468 -0.844 1.00 0.00 C ATOM 655 O SER A 42 -10.179 4.599 0.158 1.00 0.00 O ATOM 656 CB SER A 42 -10.054 3.584 -3.049 1.00 0.00 C ATOM 657 OG SER A 42 -8.805 3.030 -2.618 1.00 0.00 O ATOM 0 H SER A 42 -8.322 4.924 -2.054 1.00 0.00 H new ATOM 0 HA SER A 42 -11.130 5.431 -2.725 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.852 2.852 -2.922 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.010 3.826 -4.111 1.00 0.00 H new ATOM 0 HG SER A 42 -8.972 2.250 -2.049 1.00 0.00 H new ATOM 663 N GLU A 43 -12.124 4.006 -0.778 1.00 0.00 N ATOM 664 CA GLU A 43 -12.743 3.587 0.486 1.00 0.00 C ATOM 665 C GLU A 43 -12.546 2.077 0.697 1.00 0.00 C ATOM 666 O GLU A 43 -13.334 1.408 1.383 1.00 0.00 O ATOM 667 CB GLU A 43 -14.236 3.928 0.484 1.00 0.00 C ATOM 668 CG GLU A 43 -15.012 3.325 -0.673 1.00 0.00 C ATOM 669 CD GLU A 43 -16.484 3.551 -0.553 1.00 0.00 C ATOM 670 OE1 GLU A 43 -17.167 2.713 0.056 1.00 0.00 O ATOM 671 OE2 GLU A 43 -16.996 4.563 -1.080 1.00 0.00 O ATOM 0 H GLU A 43 -12.732 3.907 -1.591 1.00 0.00 H new ATOM 0 HA GLU A 43 -12.263 4.123 1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -14.677 3.585 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -14.349 5.012 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -14.656 3.756 -1.609 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -14.815 2.254 -0.720 1.00 0.00 H new ATOM 678 N THR A 44 -11.482 1.569 0.135 1.00 0.00 N ATOM 679 CA THR A 44 -11.149 0.194 0.193 1.00 0.00 C ATOM 680 C THR A 44 -10.615 -0.170 1.564 1.00 0.00 C ATOM 681 O THR A 44 -9.932 0.638 2.208 1.00 0.00 O ATOM 682 CB THR A 44 -10.082 -0.069 -0.856 1.00 0.00 C ATOM 683 OG1 THR A 44 -9.177 1.052 -0.858 1.00 0.00 O ATOM 684 CG2 THR A 44 -10.692 -0.227 -2.230 1.00 0.00 C ATOM 0 H THR A 44 -10.810 2.129 -0.389 1.00 0.00 H new ATOM 0 HA THR A 44 -12.037 -0.410 0.006 1.00 0.00 H new ATOM 0 HB THR A 44 -9.560 -0.995 -0.616 1.00 0.00 H new ATOM 0 HG1 THR A 44 -8.620 1.024 -0.052 1.00 0.00 H new ATOM 0 HG21 THR A 44 -9.903 -0.414 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.388 -1.066 -2.225 1.00 0.00 H new ATOM 0 HG23 THR A 44 -11.225 0.685 -2.498 1.00 0.00 H new ATOM 692 N GLU A 45 -10.932 -1.349 2.017 1.00 0.00 N ATOM 693 CA GLU A 45 -10.429 -1.810 3.278 1.00 0.00 C ATOM 694 C GLU A 45 -9.119 -2.539 3.060 1.00 0.00 C ATOM 695 O GLU A 45 -8.247 -2.545 3.929 1.00 0.00 O ATOM 696 CB GLU A 45 -11.433 -2.699 3.989 1.00 0.00 C ATOM 697 CG GLU A 45 -12.750 -2.012 4.313 1.00 0.00 C ATOM 698 CD GLU A 45 -13.610 -2.859 5.202 1.00 0.00 C ATOM 699 OE1 GLU A 45 -13.387 -2.855 6.425 1.00 0.00 O ATOM 700 OE2 GLU A 45 -14.490 -3.594 4.691 1.00 0.00 O ATOM 0 H GLU A 45 -11.538 -2.010 1.530 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.258 -0.947 3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.634 -3.571 3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.988 -3.063 4.915 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.553 -1.057 4.799 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -13.285 -1.794 3.388 1.00 0.00 H new ATOM 707 N ASN A 46 -8.981 -3.141 1.887 1.00 0.00 N ATOM 708 CA ASN A 46 -7.742 -3.813 1.519 1.00 0.00 C ATOM 709 C ASN A 46 -6.661 -2.786 1.212 1.00 0.00 C ATOM 710 O ASN A 46 -5.518 -2.918 1.655 1.00 0.00 O ATOM 711 CB ASN A 46 -7.944 -4.755 0.328 1.00 0.00 C ATOM 712 CG ASN A 46 -6.626 -5.319 -0.185 1.00 0.00 C ATOM 713 OD1 ASN A 46 -5.993 -4.736 -1.073 1.00 0.00 O ATOM 714 ND2 ASN A 46 -6.196 -6.423 0.361 1.00 0.00 N ATOM 0 H ASN A 46 -9.710 -3.178 1.175 1.00 0.00 H new ATOM 0 HA ASN A 46 -7.424 -4.421 2.366 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -8.599 -5.575 0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.446 -4.219 -0.477 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -5.312 -6.831 0.058 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -6.744 -6.878 1.091 1.00 0.00 H new ATOM 721 N ASN A 47 -7.024 -1.759 0.465 1.00 0.00 N ATOM 722 CA ASN A 47 -6.109 -0.702 0.178 1.00 0.00 C ATOM 723 C ASN A 47 -6.316 0.356 1.212 1.00 0.00 C ATOM 724 O ASN A 47 -7.284 1.131 1.150 1.00 0.00 O ATOM 725 CB ASN A 47 -6.320 -0.158 -1.231 1.00 0.00 C ATOM 726 CG ASN A 47 -5.426 1.012 -1.567 1.00 0.00 C ATOM 727 OD1 ASN A 47 -4.323 0.838 -2.064 1.00 0.00 O ATOM 728 ND2 ASN A 47 -5.903 2.207 -1.338 1.00 0.00 N ATOM 0 H ASN A 47 -7.950 -1.647 0.052 1.00 0.00 H new ATOM 0 HA ASN A 47 -5.082 -1.065 0.212 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -6.144 -0.958 -1.950 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -7.361 0.147 -1.342 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -5.350 3.031 -1.576 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.828 2.316 -0.922 1.00 0.00 H new ATOM 735 N LYS A 48 -5.467 0.335 2.173 1.00 0.00 N ATOM 736 CA LYS A 48 -5.550 1.198 3.323 1.00 0.00 C ATOM 737 C LYS A 48 -4.804 2.466 3.022 1.00 0.00 C ATOM 738 O LYS A 48 -3.910 2.459 2.196 1.00 0.00 O ATOM 739 CB LYS A 48 -4.915 0.490 4.517 1.00 0.00 C ATOM 740 CG LYS A 48 -5.452 -0.911 4.731 1.00 0.00 C ATOM 741 CD LYS A 48 -4.790 -1.607 5.899 1.00 0.00 C ATOM 742 CE LYS A 48 -5.271 -3.045 6.025 1.00 0.00 C ATOM 743 NZ LYS A 48 -6.742 -3.139 6.148 1.00 0.00 N ATOM 0 H LYS A 48 -4.667 -0.297 2.194 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.589 1.432 3.555 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -3.836 0.441 4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.088 1.081 5.417 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -6.528 -0.863 4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.298 -1.499 3.826 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.708 -1.592 5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -5.008 -1.066 6.820 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.945 -3.612 5.153 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.806 -3.506 6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.994 -4.029 6.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.096 -2.336 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.172 -3.118 5.201 1.00 0.00 H new ATOM 757 N CYS A 49 -5.187 3.547 3.616 1.00 0.00 N ATOM 758 CA CYS A 49 -4.488 4.778 3.394 1.00 0.00 C ATOM 759 C CYS A 49 -4.473 5.672 4.597 1.00 0.00 C ATOM 760 O CYS A 49 -5.442 5.740 5.372 1.00 0.00 O ATOM 761 CB CYS A 49 -4.967 5.495 2.142 1.00 0.00 C ATOM 762 SG CYS A 49 -6.763 5.609 1.971 1.00 0.00 S ATOM 0 H CYS A 49 -5.977 3.608 4.258 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.448 4.504 3.218 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.551 6.503 2.136 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.565 4.980 1.270 1.00 0.00 H new ATOM 767 N CYS A 50 -3.391 6.345 4.746 1.00 0.00 N ATOM 768 CA CYS A 50 -3.153 7.244 5.820 1.00 0.00 C ATOM 769 C CYS A 50 -2.444 8.468 5.255 1.00 0.00 C ATOM 770 O CYS A 50 -1.824 8.386 4.203 1.00 0.00 O ATOM 771 CB CYS A 50 -2.311 6.515 6.854 1.00 0.00 C ATOM 772 SG CYS A 50 -0.960 5.555 6.105 1.00 0.00 S ATOM 0 H CYS A 50 -2.610 6.283 4.093 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.072 7.577 6.302 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.893 7.239 7.553 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.950 5.847 7.432 1.00 0.00 H new ATOM 777 N SER A 51 -2.554 9.586 5.902 1.00 0.00 N ATOM 778 CA SER A 51 -1.992 10.812 5.379 1.00 0.00 C ATOM 779 C SER A 51 -0.843 11.338 6.240 1.00 0.00 C ATOM 780 O SER A 51 -0.615 12.546 6.324 1.00 0.00 O ATOM 781 CB SER A 51 -3.125 11.828 5.243 1.00 0.00 C ATOM 782 OG SER A 51 -3.987 11.787 6.388 1.00 0.00 O ATOM 0 H SER A 51 -3.029 9.685 6.799 1.00 0.00 H new ATOM 0 HA SER A 51 -1.549 10.623 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.710 12.829 5.131 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.701 11.619 4.341 1.00 0.00 H new ATOM 0 HG SER A 51 -4.704 12.446 6.281 1.00 0.00 H new ATOM 788 N THR A 52 -0.100 10.433 6.838 1.00 0.00 N ATOM 789 CA THR A 52 1.006 10.802 7.687 1.00 0.00 C ATOM 790 C THR A 52 2.299 10.211 7.120 1.00 0.00 C ATOM 791 O THR A 52 2.294 9.152 6.490 1.00 0.00 O ATOM 792 CB THR A 52 0.781 10.281 9.109 1.00 0.00 C ATOM 793 OG1 THR A 52 -0.565 10.577 9.498 1.00 0.00 O ATOM 794 CG2 THR A 52 1.723 10.950 10.107 1.00 0.00 C ATOM 0 H THR A 52 -0.246 9.427 6.749 1.00 0.00 H new ATOM 0 HA THR A 52 1.082 11.889 7.721 1.00 0.00 H new ATOM 0 HB THR A 52 0.973 9.208 9.113 1.00 0.00 H new ATOM 0 HG1 THR A 52 -0.723 10.247 10.407 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.535 10.556 11.106 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.756 10.746 9.825 1.00 0.00 H new ATOM 0 HG23 THR A 52 1.552 12.026 10.104 1.00 0.00 H new ATOM 802 N ASP A 53 3.380 10.878 7.360 1.00 0.00 N ATOM 803 CA ASP A 53 4.662 10.483 6.827 1.00 0.00 C ATOM 804 C ASP A 53 5.092 9.172 7.410 1.00 0.00 C ATOM 805 O ASP A 53 5.005 8.956 8.621 1.00 0.00 O ATOM 806 CB ASP A 53 5.748 11.557 7.032 1.00 0.00 C ATOM 807 CG ASP A 53 6.150 11.796 8.479 1.00 0.00 C ATOM 808 OD1 ASP A 53 5.439 12.547 9.197 1.00 0.00 O ATOM 809 OD2 ASP A 53 7.212 11.298 8.910 1.00 0.00 O ATOM 0 H ASP A 53 3.409 11.720 7.935 1.00 0.00 H new ATOM 0 HA ASP A 53 4.537 10.368 5.750 1.00 0.00 H new ATOM 0 HB2 ASP A 53 6.634 11.268 6.467 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.393 12.497 6.609 1.00 0.00 H new ATOM 814 N ARG A 54 5.473 8.280 6.523 1.00 0.00 N ATOM 815 CA ARG A 54 5.945 6.952 6.852 1.00 0.00 C ATOM 816 C ARG A 54 4.882 6.110 7.569 1.00 0.00 C ATOM 817 O ARG A 54 5.209 5.182 8.314 1.00 0.00 O ATOM 818 CB ARG A 54 7.252 7.018 7.656 1.00 0.00 C ATOM 819 CG ARG A 54 8.428 7.571 6.865 1.00 0.00 C ATOM 820 CD ARG A 54 9.680 7.696 7.718 1.00 0.00 C ATOM 821 NE ARG A 54 10.049 6.428 8.364 1.00 0.00 N ATOM 822 CZ ARG A 54 11.302 6.029 8.633 1.00 0.00 C ATOM 823 NH1 ARG A 54 12.340 6.786 8.283 1.00 0.00 N ATOM 824 NH2 ARG A 54 11.508 4.865 9.252 1.00 0.00 N ATOM 0 H ARG A 54 5.463 8.464 5.520 1.00 0.00 H new ATOM 0 HA ARG A 54 6.152 6.444 5.910 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.095 7.638 8.538 1.00 0.00 H new ATOM 0 HB3 ARG A 54 7.502 6.018 8.010 1.00 0.00 H new ATOM 0 HG2 ARG A 54 8.632 6.919 6.015 1.00 0.00 H new ATOM 0 HG3 ARG A 54 8.165 8.549 6.461 1.00 0.00 H new ATOM 0 HD2 ARG A 54 10.507 8.037 7.096 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.521 8.457 8.482 1.00 0.00 H new ATOM 0 HE ARG A 54 9.291 5.800 8.630 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.186 7.675 7.807 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.290 6.477 8.490 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.715 4.282 9.519 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.459 4.558 9.458 1.00 0.00 H new ATOM 838 N CYS A 55 3.616 6.403 7.322 1.00 0.00 N ATOM 839 CA CYS A 55 2.557 5.620 7.925 1.00 0.00 C ATOM 840 C CYS A 55 2.391 4.289 7.189 1.00 0.00 C ATOM 841 O CYS A 55 1.959 3.291 7.773 1.00 0.00 O ATOM 842 CB CYS A 55 1.247 6.388 7.930 1.00 0.00 C ATOM 843 SG CYS A 55 0.620 6.776 6.273 1.00 0.00 S ATOM 0 H CYS A 55 3.303 7.164 6.719 1.00 0.00 H new ATOM 0 HA CYS A 55 2.835 5.416 8.959 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.497 5.805 8.465 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.383 7.317 8.484 1.00 0.00 H new ATOM 848 N ASN A 56 2.789 4.261 5.919 1.00 0.00 N ATOM 849 CA ASN A 56 2.669 3.064 5.116 1.00 0.00 C ATOM 850 C ASN A 56 3.859 2.139 5.362 1.00 0.00 C ATOM 851 O ASN A 56 4.804 2.050 4.589 1.00 0.00 O ATOM 852 CB ASN A 56 2.414 3.377 3.609 1.00 0.00 C ATOM 853 CG ASN A 56 3.569 4.051 2.867 1.00 0.00 C ATOM 854 OD1 ASN A 56 4.434 4.711 3.464 1.00 0.00 O ATOM 855 ND2 ASN A 56 3.542 3.962 1.555 1.00 0.00 N ATOM 0 H ASN A 56 3.197 5.058 5.431 1.00 0.00 H new ATOM 0 HA ASN A 56 1.777 2.525 5.435 1.00 0.00 H new ATOM 0 HB2 ASN A 56 2.174 2.444 3.099 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.535 4.017 3.534 1.00 0.00 H new ATOM 0 HD21 ASN A 56 4.246 4.444 0.997 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.817 3.411 1.096 1.00 0.00 H new ATOM 862 N LYS A 57 3.821 1.532 6.504 1.00 0.00 N ATOM 863 CA LYS A 57 4.845 0.665 6.989 1.00 0.00 C ATOM 864 C LYS A 57 4.218 -0.620 7.485 1.00 0.00 C ATOM 865 O LYS A 57 3.148 -0.549 8.123 1.00 0.00 O ATOM 866 CB LYS A 57 5.652 1.357 8.102 1.00 0.00 C ATOM 867 CG LYS A 57 4.809 1.884 9.262 1.00 0.00 C ATOM 868 CD LYS A 57 5.671 2.548 10.317 1.00 0.00 C ATOM 869 CE LYS A 57 4.831 3.127 11.449 1.00 0.00 C ATOM 870 NZ LYS A 57 3.931 4.205 10.990 1.00 0.00 N ATOM 871 OXT LYS A 57 4.807 -1.700 7.263 1.00 0.00 O ATOM 0 H LYS A 57 3.040 1.632 7.153 1.00 0.00 H new ATOM 0 HA LYS A 57 5.536 0.428 6.180 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.385 0.652 8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.208 2.187 7.667 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.077 2.599 8.886 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.251 1.062 9.711 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.375 1.821 10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.260 3.342 9.858 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.239 2.332 11.902 1.00 0.00 H new ATOM 0 HE3 LYS A 57 5.491 3.514 12.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.764 4.873 11.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.370 4.707 10.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 3.025 3.795 10.685 1.00 0.00 H new