USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 259 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 Single : A 1 ILE N :NH3+ 174:sc= -0.242 (180deg=-0.254) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.235 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.279 K(o=-0.28,f=-1.3) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.341 0.934 -0.229 1.00 20.51 N ATOM 2 CA ILE A 1 2.055 0.961 -1.499 1.00 63.12 C ATOM 3 C ILE A 1 3.478 0.435 -1.341 1.00 40.13 C ATOM 4 O ILE A 1 4.126 0.665 -0.321 1.00 33.20 O ATOM 5 CB ILE A 1 2.108 2.384 -2.085 1.00 1.42 C ATOM 6 CG1 ILE A 1 2.630 3.371 -1.038 1.00 34.10 C ATOM 7 CG2 ILE A 1 0.732 2.805 -2.578 1.00 40.52 C ATOM 8 CD1 ILE A 1 3.286 4.596 -1.636 1.00 33.30 C ATOM 0 H1 ILE A 1 0.413 1.390 -0.343 1.00 20.51 H new ATOM 0 H2 ILE A 1 1.208 -0.052 0.073 1.00 20.51 H new ATOM 0 H3 ILE A 1 1.892 1.445 0.490 1.00 20.51 H new ATOM 0 HA ILE A 1 1.505 0.315 -2.184 1.00 63.12 H new ATOM 0 HB ILE A 1 2.793 2.387 -2.933 1.00 1.42 H new ATOM 0 HG12 ILE A 1 1.802 3.686 -0.403 1.00 34.10 H new ATOM 0 HG13 ILE A 1 3.348 2.861 -0.396 1.00 34.10 H new ATOM 0 HG21 ILE A 1 0.786 3.813 -2.989 1.00 40.52 H new ATOM 0 HG22 ILE A 1 0.396 2.115 -3.352 1.00 40.52 H new ATOM 0 HG23 ILE A 1 0.027 2.789 -1.747 1.00 40.52 H new ATOM 0 HD11 ILE A 1 3.632 5.251 -0.836 1.00 33.30 H new ATOM 0 HD12 ILE A 1 4.135 4.292 -2.248 1.00 33.30 H new ATOM 0 HD13 ILE A 1 2.565 5.129 -2.255 1.00 33.30 H new ATOM 20 N ASN A 2 3.959 -0.271 -2.360 1.00 13.51 N ATOM 21 CA ASN A 2 5.306 -0.828 -2.335 1.00 70.20 C ATOM 22 C ASN A 2 6.353 0.270 -2.496 1.00 15.23 C ATOM 23 O ASN A 2 6.573 0.776 -3.596 1.00 43.21 O ATOM 24 CB ASN A 2 5.470 -1.870 -3.443 1.00 74.15 C ATOM 25 CG ASN A 2 4.762 -3.172 -3.122 1.00 70.30 C ATOM 26 OD1 ASN A 2 3.918 -3.229 -2.227 1.00 45.21 O ATOM 27 ND2 ASN A 2 5.104 -4.227 -3.853 1.00 34.22 N ATOM 0 H ASN A 2 3.436 -0.470 -3.213 1.00 13.51 H new ATOM 0 HA ASN A 2 5.455 -1.308 -1.368 1.00 70.20 H new ATOM 0 HB2 ASN A 2 5.078 -1.468 -4.377 1.00 74.15 H new ATOM 0 HB3 ASN A 2 6.531 -2.066 -3.600 1.00 74.15 H new ATOM 0 HD21 ASN A 2 4.662 -5.130 -3.683 1.00 34.22 H new ATOM 0 HD22 ASN A 2 5.809 -4.134 -4.585 1.00 34.22 H new ATOM 34 N VAL A 3 6.995 0.634 -1.390 1.00 40.24 N ATOM 35 CA VAL A 3 8.020 1.671 -1.408 1.00 53.21 C ATOM 36 C VAL A 3 9.297 1.193 -0.728 1.00 24.04 C ATOM 37 O VAL A 3 9.251 0.450 0.253 1.00 63.10 O ATOM 38 CB VAL A 3 7.531 2.956 -0.713 1.00 34.42 C ATOM 39 CG1 VAL A 3 8.624 4.013 -0.714 1.00 52.20 C ATOM 40 CG2 VAL A 3 6.271 3.479 -1.386 1.00 33.41 C ATOM 0 H VAL A 3 6.823 0.226 -0.471 1.00 40.24 H new ATOM 0 HA VAL A 3 8.230 1.891 -2.455 1.00 53.21 H new ATOM 0 HB VAL A 3 7.290 2.719 0.323 1.00 34.42 H new ATOM 0 HG11 VAL A 3 8.260 4.913 -0.219 1.00 52.20 H new ATOM 0 HG12 VAL A 3 9.497 3.634 -0.182 1.00 52.20 H new ATOM 0 HG13 VAL A 3 8.900 4.250 -1.742 1.00 52.20 H new ATOM 0 HG21 VAL A 3 5.940 4.387 -0.882 1.00 33.41 H new ATOM 0 HG22 VAL A 3 6.483 3.701 -2.432 1.00 33.41 H new ATOM 0 HG23 VAL A 3 5.487 2.724 -1.327 1.00 33.41 H new ATOM 50 N LYS A 4 10.439 1.624 -1.254 1.00 14.40 N ATOM 51 CA LYS A 4 11.731 1.243 -0.697 1.00 60.33 C ATOM 52 C LYS A 4 11.807 1.586 0.787 1.00 32.40 C ATOM 53 O LYS A 4 10.886 2.185 1.344 1.00 24.20 O ATOM 54 CB LYS A 4 12.862 1.945 -1.452 1.00 70.12 C ATOM 55 CG LYS A 4 13.076 1.413 -2.859 1.00 2.32 C ATOM 56 CD LYS A 4 14.375 1.927 -3.457 1.00 70.03 C ATOM 57 CE LYS A 4 15.543 1.011 -3.125 1.00 34.32 C ATOM 58 NZ LYS A 4 16.854 1.682 -3.342 1.00 11.43 N ATOM 0 H LYS A 4 10.495 2.238 -2.066 1.00 14.40 H new ATOM 0 HA LYS A 4 11.842 0.164 -0.808 1.00 60.33 H new ATOM 0 HB2 LYS A 4 12.645 3.012 -1.505 1.00 70.12 H new ATOM 0 HB3 LYS A 4 13.787 1.836 -0.887 1.00 70.12 H new ATOM 0 HG2 LYS A 4 13.090 0.323 -2.839 1.00 2.32 H new ATOM 0 HG3 LYS A 4 12.240 1.710 -3.492 1.00 2.32 H new ATOM 0 HD2 LYS A 4 14.271 2.008 -4.539 1.00 70.03 H new ATOM 0 HD3 LYS A 4 14.579 2.929 -3.080 1.00 70.03 H new ATOM 0 HE2 LYS A 4 15.468 0.689 -2.086 1.00 34.32 H new ATOM 0 HE3 LYS A 4 15.488 0.114 -3.742 1.00 34.32 H new ATOM 0 HZ1 LYS A 4 17.624 1.025 -3.105 1.00 11.43 H new ATOM 0 HZ2 LYS A 4 16.937 1.967 -4.339 1.00 11.43 H new ATOM 0 HZ3 LYS A 4 16.918 2.524 -2.735 1.00 11.43 H new ATOM 72 N CYS A 5 12.909 1.203 1.422 1.00 5.34 N ATOM 73 CA CYS A 5 13.106 1.471 2.842 1.00 64.11 C ATOM 74 C CYS A 5 14.362 2.307 3.069 1.00 44.55 C ATOM 75 O CYS A 5 15.356 2.159 2.358 1.00 63.03 O ATOM 76 CB CYS A 5 13.208 0.158 3.621 1.00 74.24 C ATOM 77 SG CYS A 5 12.582 0.256 5.329 1.00 53.24 S ATOM 0 H CYS A 5 13.680 0.706 0.976 1.00 5.34 H new ATOM 0 HA CYS A 5 12.245 2.034 3.202 1.00 64.11 H new ATOM 0 HB2 CYS A 5 12.654 -0.613 3.086 1.00 74.24 H new ATOM 0 HB3 CYS A 5 14.251 -0.158 3.645 1.00 74.24 H new ATOM 82 N SER A 6 14.309 3.187 4.064 1.00 64.31 N ATOM 83 CA SER A 6 15.441 4.050 4.383 1.00 72.34 C ATOM 84 C SER A 6 15.130 4.929 5.590 1.00 23.45 C ATOM 85 O SER A 6 13.970 5.097 5.969 1.00 43.44 O ATOM 86 CB SER A 6 15.797 4.925 3.179 1.00 20.52 C ATOM 87 OG SER A 6 16.738 5.923 3.535 1.00 72.31 O ATOM 0 H SER A 6 13.494 3.321 4.663 1.00 64.31 H new ATOM 0 HA SER A 6 16.293 3.416 4.627 1.00 72.34 H new ATOM 0 HB2 SER A 6 16.205 4.304 2.382 1.00 20.52 H new ATOM 0 HB3 SER A 6 14.895 5.395 2.787 1.00 20.52 H new ATOM 0 HG SER A 6 16.951 6.468 2.749 1.00 72.31 H new ATOM 93 N LEU A 7 16.175 5.486 6.192 1.00 1.42 N ATOM 94 CA LEU A 7 16.016 6.349 7.358 1.00 30.20 C ATOM 95 C LEU A 7 15.049 7.491 7.062 1.00 5.24 C ATOM 96 O LEU A 7 14.798 7.842 5.909 1.00 23.23 O ATOM 97 CB LEU A 7 17.371 6.911 7.790 1.00 45.23 C ATOM 98 CG LEU A 7 18.224 6.002 8.676 1.00 51.12 C ATOM 99 CD1 LEU A 7 19.603 6.606 8.889 1.00 23.23 C ATOM 100 CD2 LEU A 7 17.534 5.759 10.010 1.00 31.50 C ATOM 0 H LEU A 7 17.141 5.356 5.892 1.00 1.42 H new ATOM 0 HA LEU A 7 15.604 5.750 8.170 1.00 30.20 H new ATOM 0 HB2 LEU A 7 17.944 7.153 6.895 1.00 45.23 H new ATOM 0 HB3 LEU A 7 17.201 7.847 8.322 1.00 45.23 H new ATOM 0 HG LEU A 7 18.344 5.043 8.172 1.00 51.12 H new ATOM 0 HD11 LEU A 7 20.196 5.945 9.522 1.00 23.23 H new ATOM 0 HD12 LEU A 7 20.099 6.728 7.926 1.00 23.23 H new ATOM 0 HD13 LEU A 7 19.504 7.578 9.372 1.00 23.23 H new ATOM 0 HD21 LEU A 7 18.155 5.110 10.628 1.00 31.50 H new ATOM 0 HD22 LEU A 7 17.383 6.710 10.520 1.00 31.50 H new ATOM 0 HD23 LEU A 7 16.569 5.282 9.839 1.00 31.50 H new ATOM 112 N PRO A 8 14.495 8.088 8.128 1.00 50.21 N ATOM 113 CA PRO A 8 13.549 9.202 8.008 1.00 5.03 C ATOM 114 C PRO A 8 14.219 10.481 7.517 1.00 24.15 C ATOM 115 O PRO A 8 13.547 11.421 7.096 1.00 51.41 O ATOM 116 CB PRO A 8 13.033 9.384 9.438 1.00 73.34 C ATOM 117 CG PRO A 8 14.120 8.848 10.304 1.00 13.33 C ATOM 118 CD PRO A 8 14.749 7.722 9.531 1.00 12.25 C ATOM 0 HA PRO A 8 12.765 8.994 7.280 1.00 5.03 H new ATOM 0 HB2 PRO A 8 12.834 10.433 9.656 1.00 73.34 H new ATOM 0 HB3 PRO A 8 12.100 8.843 9.594 1.00 73.34 H new ATOM 0 HG2 PRO A 8 14.853 9.621 10.533 1.00 13.33 H new ATOM 0 HG3 PRO A 8 13.722 8.494 11.255 1.00 13.33 H new ATOM 0 HD2 PRO A 8 15.816 7.639 9.738 1.00 12.25 H new ATOM 0 HD3 PRO A 8 14.300 6.761 9.783 1.00 12.25 H new ATOM 126 N GLN A 9 15.547 10.508 7.575 1.00 30.30 N ATOM 127 CA GLN A 9 16.307 11.672 7.136 1.00 12.21 C ATOM 128 C GLN A 9 16.349 11.752 5.614 1.00 51.54 C ATOM 129 O GLN A 9 16.516 12.831 5.045 1.00 61.23 O ATOM 130 CB GLN A 9 17.730 11.620 7.695 1.00 35.34 C ATOM 131 CG GLN A 9 18.664 12.647 7.078 1.00 2.53 C ATOM 132 CD GLN A 9 19.691 13.169 8.064 1.00 13.23 C ATOM 133 OE1 GLN A 9 20.759 12.581 8.236 1.00 33.20 O ATOM 134 NE2 GLN A 9 19.372 14.280 8.719 1.00 62.22 N ATOM 0 H GLN A 9 16.118 9.737 7.922 1.00 30.30 H new ATOM 0 HA GLN A 9 15.808 12.564 7.515 1.00 12.21 H new ATOM 0 HB2 GLN A 9 17.694 11.776 8.773 1.00 35.34 H new ATOM 0 HB3 GLN A 9 18.140 10.623 7.531 1.00 35.34 H new ATOM 0 HG2 GLN A 9 19.178 12.200 6.227 1.00 2.53 H new ATOM 0 HG3 GLN A 9 18.077 13.482 6.694 1.00 2.53 H new ATOM 0 HE21 GLN A 9 18.476 14.735 8.545 1.00 62.22 H new ATOM 0 HE22 GLN A 9 20.023 14.678 9.395 1.00 62.22 H new ATOM 143 N GLN A 10 16.197 10.605 4.961 1.00 34.30 N ATOM 144 CA GLN A 10 16.218 10.546 3.504 1.00 5.13 C ATOM 145 C GLN A 10 14.887 10.040 2.960 1.00 70.43 C ATOM 146 O GLN A 10 14.809 9.559 1.829 1.00 41.03 O ATOM 147 CB GLN A 10 17.356 9.642 3.026 1.00 33.43 C ATOM 148 CG GLN A 10 18.706 10.338 2.974 1.00 51.02 C ATOM 149 CD GLN A 10 19.592 9.810 1.863 1.00 41.22 C ATOM 150 OE1 GLN A 10 20.331 8.843 2.049 1.00 71.21 O ATOM 151 NE2 GLN A 10 19.523 10.444 0.698 1.00 11.32 N ATOM 0 H GLN A 10 16.058 9.704 5.418 1.00 34.30 H new ATOM 0 HA GLN A 10 16.382 11.555 3.127 1.00 5.13 H new ATOM 0 HB2 GLN A 10 17.427 8.780 3.689 1.00 33.43 H new ATOM 0 HB3 GLN A 10 17.114 9.262 2.033 1.00 33.43 H new ATOM 0 HG2 GLN A 10 18.554 11.408 2.835 1.00 51.02 H new ATOM 0 HG3 GLN A 10 19.214 10.210 3.930 1.00 51.02 H new ATOM 0 HE21 GLN A 10 18.897 11.241 0.588 1.00 11.32 H new ATOM 0 HE22 GLN A 10 20.096 10.134 -0.086 1.00 11.32 H new ATOM 160 N CYS A 11 13.841 10.150 3.772 1.00 71.03 N ATOM 161 CA CYS A 11 12.512 9.703 3.373 1.00 70.23 C ATOM 162 C CYS A 11 11.609 10.892 3.058 1.00 3.35 C ATOM 163 O CYS A 11 10.391 10.749 2.954 1.00 53.13 O ATOM 164 CB CYS A 11 11.885 8.850 4.478 1.00 53.44 C ATOM 165 SG CYS A 11 10.775 7.541 3.867 1.00 22.10 S ATOM 0 H CYS A 11 13.888 10.545 4.711 1.00 71.03 H new ATOM 0 HA CYS A 11 12.615 9.099 2.471 1.00 70.23 H new ATOM 0 HB2 CYS A 11 12.681 8.392 5.065 1.00 53.44 H new ATOM 0 HB3 CYS A 11 11.327 9.500 5.151 1.00 53.44 H new ATOM 170 N ILE A 12 12.216 12.065 2.909 1.00 11.03 N ATOM 171 CA ILE A 12 11.468 13.278 2.606 1.00 54.51 C ATOM 172 C ILE A 12 10.902 13.236 1.190 1.00 5.32 C ATOM 173 O ILE A 12 9.788 13.697 0.940 1.00 4.02 O ATOM 174 CB ILE A 12 12.346 14.534 2.759 1.00 53.52 C ATOM 175 CG1 ILE A 12 12.700 14.760 4.230 1.00 35.02 C ATOM 176 CG2 ILE A 12 11.634 15.751 2.187 1.00 13.31 C ATOM 177 CD1 ILE A 12 13.822 13.875 4.724 1.00 21.43 C ATOM 0 H ILE A 12 13.223 12.200 2.993 1.00 11.03 H new ATOM 0 HA ILE A 12 10.647 13.329 3.321 1.00 54.51 H new ATOM 0 HB ILE A 12 13.270 14.383 2.202 1.00 53.52 H new ATOM 0 HG12 ILE A 12 12.982 15.803 4.371 1.00 35.02 H new ATOM 0 HG13 ILE A 12 11.814 14.584 4.840 1.00 35.02 H new ATOM 0 HG21 ILE A 12 12.267 16.631 2.303 1.00 13.31 H new ATOM 0 HG22 ILE A 12 11.428 15.588 1.129 1.00 13.31 H new ATOM 0 HG23 ILE A 12 10.696 15.907 2.719 1.00 13.31 H new ATOM 0 HD11 ILE A 12 14.019 14.090 5.774 1.00 21.43 H new ATOM 0 HD12 ILE A 12 13.535 12.829 4.615 1.00 21.43 H new ATOM 0 HD13 ILE A 12 14.722 14.067 4.139 1.00 21.43 H new ATOM 189 N LYS A 13 11.678 12.679 0.266 1.00 35.21 N ATOM 190 CA LYS A 13 11.255 12.572 -1.125 1.00 54.32 C ATOM 191 C LYS A 13 9.925 11.832 -1.235 1.00 4.23 C ATOM 192 O LYS A 13 8.931 12.363 -1.729 1.00 54.21 O ATOM 193 CB LYS A 13 12.322 11.850 -1.950 1.00 41.14 C ATOM 194 CG LYS A 13 13.211 12.788 -2.749 1.00 70.41 C ATOM 195 CD LYS A 13 12.678 12.998 -4.156 1.00 72.44 C ATOM 196 CE LYS A 13 13.510 12.247 -5.185 1.00 54.33 C ATOM 197 NZ LYS A 13 13.365 10.772 -5.046 1.00 74.24 N ATOM 0 H LYS A 13 12.604 12.295 0.456 1.00 35.21 H new ATOM 0 HA LYS A 13 11.123 13.581 -1.516 1.00 54.32 H new ATOM 0 HB2 LYS A 13 12.944 11.254 -1.282 1.00 41.14 H new ATOM 0 HB3 LYS A 13 11.833 11.156 -2.634 1.00 41.14 H new ATOM 0 HG2 LYS A 13 13.280 13.748 -2.238 1.00 70.41 H new ATOM 0 HG3 LYS A 13 14.220 12.380 -2.799 1.00 70.41 H new ATOM 0 HD2 LYS A 13 11.643 12.661 -4.208 1.00 72.44 H new ATOM 0 HD3 LYS A 13 12.680 14.062 -4.392 1.00 72.44 H new ATOM 0 HE2 LYS A 13 13.207 12.549 -6.187 1.00 54.33 H new ATOM 0 HE3 LYS A 13 14.559 12.521 -5.074 1.00 54.33 H new ATOM 0 HZ1 LYS A 13 13.947 10.297 -5.765 1.00 74.24 H new ATOM 0 HZ2 LYS A 13 13.678 10.480 -4.098 1.00 74.24 H new ATOM 0 HZ3 LYS A 13 12.368 10.507 -5.178 1.00 74.24 H new ATOM 211 N PRO A 14 9.905 10.577 -0.762 1.00 1.21 N ATOM 212 CA PRO A 14 8.703 9.738 -0.794 1.00 2.51 C ATOM 213 C PRO A 14 7.631 10.225 0.175 1.00 52.12 C ATOM 214 O PRO A 14 6.467 9.835 0.076 1.00 50.45 O ATOM 215 CB PRO A 14 9.220 8.361 -0.371 1.00 44.22 C ATOM 216 CG PRO A 14 10.438 8.646 0.439 1.00 33.01 C ATOM 217 CD PRO A 14 11.054 9.880 -0.159 1.00 52.40 C ATOM 0 HA PRO A 14 8.226 9.747 -1.774 1.00 2.51 H new ATOM 0 HB2 PRO A 14 8.474 7.820 0.212 1.00 44.22 H new ATOM 0 HB3 PRO A 14 9.456 7.744 -1.238 1.00 44.22 H new ATOM 0 HG2 PRO A 14 10.181 8.806 1.486 1.00 33.01 H new ATOM 0 HG3 PRO A 14 11.134 7.807 0.406 1.00 33.01 H new ATOM 0 HD2 PRO A 14 11.543 10.492 0.598 1.00 52.40 H new ATOM 0 HD3 PRO A 14 11.809 9.631 -0.904 1.00 52.40 H new ATOM 225 N CYS A 15 8.030 11.079 1.111 1.00 14.14 N ATOM 226 CA CYS A 15 7.103 11.620 2.099 1.00 61.43 C ATOM 227 C CYS A 15 6.940 13.127 1.923 1.00 35.44 C ATOM 228 O CYS A 15 6.759 13.860 2.895 1.00 11.45 O ATOM 229 CB CYS A 15 7.595 11.310 3.514 1.00 43.21 C ATOM 230 SG CYS A 15 6.310 11.454 4.796 1.00 35.24 S ATOM 0 H CYS A 15 8.989 11.412 1.207 1.00 14.14 H new ATOM 0 HA CYS A 15 6.132 11.147 1.948 1.00 61.43 H new ATOM 0 HB2 CYS A 15 8.000 10.298 3.533 1.00 43.21 H new ATOM 0 HB3 CYS A 15 8.414 11.986 3.758 1.00 43.21 H new ATOM 235 N LYS A 16 7.004 13.582 0.677 1.00 72.02 N ATOM 236 CA LYS A 16 6.862 15.001 0.372 1.00 75.43 C ATOM 237 C LYS A 16 5.391 15.404 0.334 1.00 0.31 C ATOM 238 O LYS A 16 5.006 16.435 0.886 1.00 3.13 O ATOM 239 CB LYS A 16 7.525 15.324 -0.969 1.00 75.12 C ATOM 240 CG LYS A 16 7.475 16.798 -1.333 1.00 32.14 C ATOM 241 CD LYS A 16 8.675 17.207 -2.170 1.00 70.52 C ATOM 242 CE LYS A 16 8.589 16.642 -3.580 1.00 11.20 C ATOM 243 NZ LYS A 16 9.405 17.431 -4.544 1.00 11.20 N ATOM 0 H LYS A 16 7.153 12.989 -0.139 1.00 72.02 H new ATOM 0 HA LYS A 16 7.356 15.568 1.161 1.00 75.43 H new ATOM 0 HB2 LYS A 16 8.566 15.001 -0.937 1.00 75.12 H new ATOM 0 HB3 LYS A 16 7.036 14.748 -1.755 1.00 75.12 H new ATOM 0 HG2 LYS A 16 6.558 17.007 -1.884 1.00 32.14 H new ATOM 0 HG3 LYS A 16 7.444 17.397 -0.423 1.00 32.14 H new ATOM 0 HD2 LYS A 16 8.735 18.294 -2.216 1.00 70.52 H new ATOM 0 HD3 LYS A 16 9.590 16.857 -1.692 1.00 70.52 H new ATOM 0 HE2 LYS A 16 8.930 15.607 -3.578 1.00 11.20 H new ATOM 0 HE3 LYS A 16 7.549 16.635 -3.906 1.00 11.20 H new ATOM 0 HZ1 LYS A 16 9.320 17.014 -5.493 1.00 11.20 H new ATOM 0 HZ2 LYS A 16 9.064 18.413 -4.565 1.00 11.20 H new ATOM 0 HZ3 LYS A 16 10.402 17.417 -4.248 1.00 11.20 H new ATOM 257 N ASP A 17 4.574 14.585 -0.319 1.00 1.31 N ATOM 258 CA ASP A 17 3.145 14.856 -0.426 1.00 61.10 C ATOM 259 C ASP A 17 2.460 14.700 0.928 1.00 54.31 C ATOM 260 O ASP A 17 1.433 15.326 1.190 1.00 1.24 O ATOM 261 CB ASP A 17 2.502 13.917 -1.448 1.00 52.41 C ATOM 262 CG ASP A 17 1.115 14.372 -1.860 1.00 4.44 C ATOM 263 OD1 ASP A 17 0.993 15.496 -2.389 1.00 43.44 O ATOM 264 OD2 ASP A 17 0.152 13.605 -1.651 1.00 64.22 O ATOM 0 H ASP A 17 4.877 13.728 -0.782 1.00 1.31 H new ATOM 0 HA ASP A 17 3.019 15.886 -0.760 1.00 61.10 H new ATOM 0 HB2 ASP A 17 3.138 13.855 -2.331 1.00 52.41 H new ATOM 0 HB3 ASP A 17 2.442 12.913 -1.027 1.00 52.41 H new ATOM 269 N ALA A 18 3.034 13.861 1.783 1.00 21.13 N ATOM 270 CA ALA A 18 2.479 13.624 3.110 1.00 21.21 C ATOM 271 C ALA A 18 2.640 14.852 4.000 1.00 74.12 C ATOM 272 O ALA A 18 1.903 15.029 4.969 1.00 22.33 O ATOM 273 CB ALA A 18 3.143 12.415 3.752 1.00 63.54 C ATOM 0 H ALA A 18 3.883 13.334 1.581 1.00 21.13 H new ATOM 0 HA ALA A 18 1.413 13.424 3.000 1.00 21.21 H new ATOM 0 HB1 ALA A 18 2.719 12.250 4.742 1.00 63.54 H new ATOM 0 HB2 ALA A 18 2.972 11.534 3.133 1.00 63.54 H new ATOM 0 HB3 ALA A 18 4.215 12.593 3.842 1.00 63.54 H new ATOM 279 N GLY A 19 3.608 15.698 3.664 1.00 45.35 N ATOM 280 CA GLY A 19 3.848 16.899 4.443 1.00 64.31 C ATOM 281 C GLY A 19 4.458 16.598 5.798 1.00 41.12 C ATOM 282 O GLY A 19 4.352 17.400 6.725 1.00 1.11 O ATOM 0 H GLY A 19 4.231 15.574 2.866 1.00 45.35 H new ATOM 0 HA2 GLY A 19 4.512 17.562 3.888 1.00 64.31 H new ATOM 0 HA3 GLY A 19 2.908 17.433 4.582 1.00 64.31 H new ATOM 286 N MET A 20 5.097 15.438 5.913 1.00 10.52 N ATOM 287 CA MET A 20 5.725 15.034 7.166 1.00 45.05 C ATOM 288 C MET A 20 7.242 15.172 7.082 1.00 43.10 C ATOM 289 O MET A 20 7.782 15.586 6.055 1.00 35.15 O ATOM 290 CB MET A 20 5.351 13.590 7.506 1.00 41.21 C ATOM 291 CG MET A 20 4.295 13.476 8.594 1.00 43.54 C ATOM 292 SD MET A 20 2.625 13.340 7.929 1.00 71.14 S ATOM 293 CE MET A 20 2.122 11.757 8.599 1.00 11.03 C ATOM 0 H MET A 20 5.193 14.762 5.155 1.00 10.52 H new ATOM 0 HA MET A 20 5.361 15.692 7.955 1.00 45.05 H new ATOM 0 HB2 MET A 20 4.988 13.096 6.605 1.00 41.21 H new ATOM 0 HB3 MET A 20 6.247 13.056 7.823 1.00 41.21 H new ATOM 0 HG2 MET A 20 4.508 12.604 9.212 1.00 43.54 H new ATOM 0 HG3 MET A 20 4.353 14.349 9.244 1.00 43.54 H new ATOM 0 HE1 MET A 20 1.106 11.531 8.275 1.00 11.03 H new ATOM 0 HE2 MET A 20 2.798 10.980 8.242 1.00 11.03 H new ATOM 0 HE3 MET A 20 2.156 11.795 9.688 1.00 11.03 H new ATOM 303 N ARG A 21 7.924 14.824 8.168 1.00 65.51 N ATOM 304 CA ARG A 21 9.379 14.910 8.217 1.00 10.41 C ATOM 305 C ARG A 21 9.982 13.626 8.778 1.00 34.24 C ATOM 306 O ARG A 21 10.878 13.033 8.177 1.00 52.52 O ATOM 307 CB ARG A 21 9.811 16.104 9.070 1.00 3.41 C ATOM 308 CG ARG A 21 9.573 17.449 8.402 1.00 75.51 C ATOM 309 CD ARG A 21 10.879 18.093 7.964 1.00 34.13 C ATOM 310 NE ARG A 21 11.170 17.837 6.556 1.00 2.24 N ATOM 311 CZ ARG A 21 12.046 18.541 5.848 1.00 65.41 C ATOM 312 NH1 ARG A 21 12.714 19.537 6.413 1.00 14.22 N ATOM 313 NH2 ARG A 21 12.257 18.247 4.571 1.00 2.30 N ATOM 0 H ARG A 21 7.493 14.480 9.026 1.00 65.51 H new ATOM 0 HA ARG A 21 9.744 15.047 7.199 1.00 10.41 H new ATOM 0 HB2 ARG A 21 9.271 16.078 10.017 1.00 3.41 H new ATOM 0 HB3 ARG A 21 10.871 16.007 9.305 1.00 3.41 H new ATOM 0 HG2 ARG A 21 8.923 17.317 7.537 1.00 75.51 H new ATOM 0 HG3 ARG A 21 9.053 18.112 9.093 1.00 75.51 H new ATOM 0 HD2 ARG A 21 10.828 19.168 8.134 1.00 34.13 H new ATOM 0 HD3 ARG A 21 11.695 17.712 8.578 1.00 34.13 H new ATOM 0 HE ARG A 21 10.674 17.077 6.091 1.00 2.24 H new ATOM 0 HH11 ARG A 21 12.556 19.765 7.395 1.00 14.22 H new ATOM 0 HH12 ARG A 21 13.386 20.075 5.866 1.00 14.22 H new ATOM 0 HH21 ARG A 21 11.746 17.480 4.133 1.00 2.30 H new ATOM 0 HH22 ARG A 21 12.930 18.788 4.028 1.00 2.30 H new ATOM 327 N PHE A 22 9.484 13.201 9.935 1.00 30.00 N ATOM 328 CA PHE A 22 9.974 11.988 10.579 1.00 60.34 C ATOM 329 C PHE A 22 9.422 10.744 9.888 1.00 53.34 C ATOM 330 O PHE A 22 8.578 10.839 8.997 1.00 31.33 O ATOM 331 CB PHE A 22 9.586 11.977 12.059 1.00 54.45 C ATOM 332 CG PHE A 22 10.299 13.019 12.873 1.00 71.33 C ATOM 333 CD1 PHE A 22 11.542 12.754 13.424 1.00 43.42 C ATOM 334 CD2 PHE A 22 9.726 14.262 13.087 1.00 34.24 C ATOM 335 CE1 PHE A 22 12.202 13.711 14.173 1.00 34.43 C ATOM 336 CE2 PHE A 22 10.380 15.222 13.836 1.00 62.15 C ATOM 337 CZ PHE A 22 11.619 14.946 14.380 1.00 21.42 C ATOM 0 H PHE A 22 8.741 13.679 10.446 1.00 30.00 H new ATOM 0 HA PHE A 22 11.061 11.977 10.496 1.00 60.34 H new ATOM 0 HB2 PHE A 22 8.511 12.133 12.146 1.00 54.45 H new ATOM 0 HB3 PHE A 22 9.800 10.993 12.475 1.00 54.45 H new ATOM 0 HD1 PHE A 22 12.001 11.789 13.267 1.00 43.42 H new ATOM 0 HD2 PHE A 22 8.757 14.483 12.664 1.00 34.24 H new ATOM 0 HE1 PHE A 22 13.172 13.493 14.595 1.00 34.43 H new ATOM 0 HE2 PHE A 22 9.922 16.187 13.996 1.00 62.15 H new ATOM 0 HZ PHE A 22 12.131 15.695 14.966 1.00 21.42 H new ATOM 347 N GLY A 23 9.906 9.578 10.305 1.00 55.20 N ATOM 348 CA GLY A 23 9.450 8.333 9.716 1.00 62.42 C ATOM 349 C GLY A 23 10.106 7.120 10.345 1.00 24.31 C ATOM 350 O GLY A 23 10.900 7.247 11.278 1.00 13.10 O ATOM 0 H GLY A 23 10.606 9.474 11.040 1.00 55.20 H new ATOM 0 HA2 GLY A 23 8.368 8.256 9.828 1.00 62.42 H new ATOM 0 HA3 GLY A 23 9.660 8.342 8.646 1.00 62.42 H new ATOM 354 N LYS A 24 9.774 5.938 9.835 1.00 5.34 N ATOM 355 CA LYS A 24 10.336 4.696 10.353 1.00 40.21 C ATOM 356 C LYS A 24 10.498 3.667 9.239 1.00 32.31 C ATOM 357 O LYS A 24 9.562 3.403 8.483 1.00 45.23 O ATOM 358 CB LYS A 24 9.443 4.130 11.459 1.00 14.41 C ATOM 359 CG LYS A 24 10.194 3.797 12.736 1.00 33.44 C ATOM 360 CD LYS A 24 11.033 2.540 12.577 1.00 21.14 C ATOM 361 CE LYS A 24 12.506 2.873 12.395 1.00 20.14 C ATOM 362 NZ LYS A 24 13.326 2.408 13.548 1.00 3.21 N ATOM 0 H LYS A 24 9.118 5.814 9.063 1.00 5.34 H new ATOM 0 HA LYS A 24 11.320 4.916 10.767 1.00 40.21 H new ATOM 0 HB2 LYS A 24 8.659 4.852 11.686 1.00 14.41 H new ATOM 0 HB3 LYS A 24 8.951 3.230 11.092 1.00 14.41 H new ATOM 0 HG2 LYS A 24 10.838 4.633 13.009 1.00 33.44 H new ATOM 0 HG3 LYS A 24 9.484 3.661 13.552 1.00 33.44 H new ATOM 0 HD2 LYS A 24 10.908 1.904 13.454 1.00 21.14 H new ATOM 0 HD3 LYS A 24 10.679 1.971 11.718 1.00 21.14 H new ATOM 0 HE2 LYS A 24 12.872 2.410 11.479 1.00 20.14 H new ATOM 0 HE3 LYS A 24 12.623 3.950 12.277 1.00 20.14 H new ATOM 0 HZ1 LYS A 24 14.324 2.654 13.386 1.00 3.21 H new ATOM 0 HZ2 LYS A 24 12.993 2.869 14.419 1.00 3.21 H new ATOM 0 HZ3 LYS A 24 13.235 1.377 13.645 1.00 3.21 H new ATOM 376 N CYS A 25 11.689 3.086 9.145 1.00 43.24 N ATOM 377 CA CYS A 25 11.974 2.084 8.124 1.00 12.53 C ATOM 378 C CYS A 25 11.732 0.677 8.662 1.00 62.23 C ATOM 379 O CYS A 25 12.371 0.251 9.623 1.00 32.35 O ATOM 380 CB CYS A 25 13.419 2.216 7.639 1.00 11.15 C ATOM 381 SG CYS A 25 13.968 0.855 6.560 1.00 11.13 S ATOM 0 H CYS A 25 12.473 3.292 9.764 1.00 43.24 H new ATOM 0 HA CYS A 25 11.300 2.254 7.284 1.00 12.53 H new ATOM 0 HB2 CYS A 25 13.526 3.158 7.101 1.00 11.15 H new ATOM 0 HB3 CYS A 25 14.079 2.267 8.505 1.00 11.15 H new ATOM 386 N MET A 26 10.806 -0.040 8.033 1.00 10.42 N ATOM 387 CA MET A 26 10.481 -1.400 8.447 1.00 1.32 C ATOM 388 C MET A 26 9.679 -2.120 7.368 1.00 43.34 C ATOM 389 O MET A 26 9.002 -1.487 6.558 1.00 4.25 O ATOM 390 CB MET A 26 9.693 -1.382 9.758 1.00 14.11 C ATOM 391 CG MET A 26 9.848 -2.653 10.578 1.00 51.51 C ATOM 392 SD MET A 26 11.340 -2.648 11.590 1.00 11.35 S ATOM 393 CE MET A 26 11.772 -4.386 11.565 1.00 50.30 C ATOM 0 H MET A 26 10.268 0.298 7.235 1.00 10.42 H new ATOM 0 HA MET A 26 11.416 -1.939 8.600 1.00 1.32 H new ATOM 0 HB2 MET A 26 10.019 -0.531 10.357 1.00 14.11 H new ATOM 0 HB3 MET A 26 8.637 -1.229 9.536 1.00 14.11 H new ATOM 0 HG2 MET A 26 8.977 -2.774 11.222 1.00 51.51 H new ATOM 0 HG3 MET A 26 9.871 -3.513 9.908 1.00 51.51 H new ATOM 0 HE1 MET A 26 12.678 -4.544 12.150 1.00 50.30 H new ATOM 0 HE2 MET A 26 10.957 -4.970 11.993 1.00 50.30 H new ATOM 0 HE3 MET A 26 11.944 -4.703 10.537 1.00 50.30 H new ATOM 403 N ASN A 27 9.761 -3.446 7.362 1.00 70.32 N ATOM 404 CA ASN A 27 9.043 -4.252 6.381 1.00 42.14 C ATOM 405 C ASN A 27 9.393 -3.818 4.960 1.00 35.02 C ATOM 406 O ASN A 27 8.529 -3.770 4.084 1.00 44.04 O ATOM 407 CB ASN A 27 7.534 -4.139 6.604 1.00 73.35 C ATOM 408 CG ASN A 27 6.758 -5.206 5.856 1.00 73.41 C ATOM 409 OD1 ASN A 27 7.243 -6.321 5.662 1.00 34.21 O ATOM 410 ND2 ASN A 27 5.546 -4.868 5.432 1.00 74.24 N ATOM 0 H ASN A 27 10.317 -3.986 8.025 1.00 70.32 H new ATOM 0 HA ASN A 27 9.345 -5.291 6.509 1.00 42.14 H new ATOM 0 HB2 ASN A 27 7.320 -4.218 7.670 1.00 73.35 H new ATOM 0 HB3 ASN A 27 7.195 -3.154 6.283 1.00 73.35 H new ATOM 0 HD21 ASN A 27 4.977 -5.544 4.923 1.00 74.24 H new ATOM 0 HD22 ASN A 27 5.184 -3.932 5.615 1.00 74.24 H new ATOM 417 N LYS A 28 10.664 -3.503 4.740 1.00 64.23 N ATOM 418 CA LYS A 28 11.130 -3.075 3.426 1.00 4.01 C ATOM 419 C LYS A 28 10.336 -1.870 2.933 1.00 13.01 C ATOM 420 O LYS A 28 10.229 -1.634 1.729 1.00 13.25 O ATOM 421 CB LYS A 28 11.012 -4.223 2.421 1.00 23.01 C ATOM 422 CG LYS A 28 12.084 -5.287 2.584 1.00 1.21 C ATOM 423 CD LYS A 28 11.792 -6.508 1.729 1.00 61.32 C ATOM 424 CE LYS A 28 12.574 -7.722 2.205 1.00 25.44 C ATOM 425 NZ LYS A 28 12.228 -8.945 1.429 1.00 30.24 N ATOM 0 H LYS A 28 11.391 -3.536 5.455 1.00 64.23 H new ATOM 0 HA LYS A 28 12.177 -2.786 3.516 1.00 4.01 H new ATOM 0 HB2 LYS A 28 10.032 -4.688 2.527 1.00 23.01 H new ATOM 0 HB3 LYS A 28 11.065 -3.817 1.411 1.00 23.01 H new ATOM 0 HG2 LYS A 28 13.054 -4.873 2.309 1.00 1.21 H new ATOM 0 HG3 LYS A 28 12.149 -5.582 3.631 1.00 1.21 H new ATOM 0 HD2 LYS A 28 10.725 -6.727 1.758 1.00 61.32 H new ATOM 0 HD3 LYS A 28 12.045 -6.295 0.690 1.00 61.32 H new ATOM 0 HE2 LYS A 28 13.642 -7.524 2.114 1.00 25.44 H new ATOM 0 HE3 LYS A 28 12.371 -7.893 3.262 1.00 25.44 H new ATOM 0 HZ1 LYS A 28 12.782 -9.750 1.784 1.00 30.24 H new ATOM 0 HZ2 LYS A 28 11.214 -9.149 1.536 1.00 30.24 H new ATOM 0 HZ3 LYS A 28 12.446 -8.791 0.424 1.00 30.24 H new ATOM 439 N LYS A 29 9.781 -1.109 3.870 1.00 33.25 N ATOM 440 CA LYS A 29 8.998 0.074 3.532 1.00 30.54 C ATOM 441 C LYS A 29 9.260 1.201 4.526 1.00 53.34 C ATOM 442 O LYS A 29 9.598 0.956 5.684 1.00 14.20 O ATOM 443 CB LYS A 29 7.506 -0.266 3.512 1.00 51.14 C ATOM 444 CG LYS A 29 6.655 0.774 2.803 1.00 64.13 C ATOM 445 CD LYS A 29 5.172 0.507 2.996 1.00 21.01 C ATOM 446 CE LYS A 29 4.688 1.006 4.349 1.00 54.13 C ATOM 447 NZ LYS A 29 3.493 0.254 4.822 1.00 32.21 N ATOM 0 H LYS A 29 9.859 -1.291 4.871 1.00 33.25 H new ATOM 0 HA LYS A 29 9.301 0.410 2.540 1.00 30.54 H new ATOM 0 HB2 LYS A 29 7.368 -1.231 3.023 1.00 51.14 H new ATOM 0 HB3 LYS A 29 7.153 -0.375 4.537 1.00 51.14 H new ATOM 0 HG2 LYS A 29 6.899 1.766 3.183 1.00 64.13 H new ATOM 0 HG3 LYS A 29 6.890 0.774 1.739 1.00 64.13 H new ATOM 0 HD2 LYS A 29 4.607 0.996 2.203 1.00 21.01 H new ATOM 0 HD3 LYS A 29 4.980 -0.563 2.911 1.00 21.01 H new ATOM 0 HE2 LYS A 29 5.491 0.910 5.080 1.00 54.13 H new ATOM 0 HE3 LYS A 29 4.446 2.066 4.280 1.00 54.13 H new ATOM 0 HZ1 LYS A 29 3.194 0.624 5.747 1.00 32.21 H new ATOM 0 HZ2 LYS A 29 2.718 0.367 4.137 1.00 32.21 H new ATOM 0 HZ3 LYS A 29 3.731 -0.754 4.913 1.00 32.21 H new ATOM 461 N CYS A 30 9.100 2.438 4.065 1.00 22.44 N ATOM 462 CA CYS A 30 9.318 3.604 4.913 1.00 70.40 C ATOM 463 C CYS A 30 7.991 4.248 5.304 1.00 71.51 C ATOM 464 O CYS A 30 7.199 4.634 4.444 1.00 63.43 O ATOM 465 CB CYS A 30 10.201 4.625 4.194 1.00 52.44 C ATOM 466 SG CYS A 30 10.637 6.075 5.207 1.00 55.45 S ATOM 0 H CYS A 30 8.820 2.658 3.109 1.00 22.44 H new ATOM 0 HA CYS A 30 9.822 3.273 5.821 1.00 70.40 H new ATOM 0 HB2 CYS A 30 11.118 4.132 3.870 1.00 52.44 H new ATOM 0 HB3 CYS A 30 9.687 4.965 3.295 1.00 52.44 H new ATOM 471 N ARG A 31 7.755 4.360 6.607 1.00 22.20 N ATOM 472 CA ARG A 31 6.524 4.956 7.112 1.00 23.32 C ATOM 473 C ARG A 31 6.728 6.433 7.435 1.00 1.11 C ATOM 474 O ARG A 31 7.806 6.842 7.869 1.00 53.04 O ATOM 475 CB ARG A 31 6.047 4.211 8.360 1.00 11.14 C ATOM 476 CG ARG A 31 6.762 4.635 9.633 1.00 34.11 C ATOM 477 CD ARG A 31 6.324 3.796 10.823 1.00 23.34 C ATOM 478 NE ARG A 31 4.872 3.665 10.897 1.00 54.21 N ATOM 479 CZ ARG A 31 4.253 2.739 11.620 1.00 34.23 C ATOM 480 NH1 ARG A 31 4.956 1.867 12.329 1.00 62.41 N ATOM 481 NH2 ARG A 31 2.927 2.684 11.636 1.00 11.04 N ATOM 0 H ARG A 31 8.400 4.046 7.332 1.00 22.20 H new ATOM 0 HA ARG A 31 5.764 4.873 6.335 1.00 23.32 H new ATOM 0 HB2 ARG A 31 4.976 4.374 8.483 1.00 11.14 H new ATOM 0 HB3 ARG A 31 6.191 3.141 8.211 1.00 11.14 H new ATOM 0 HG2 ARG A 31 7.839 4.540 9.496 1.00 34.11 H new ATOM 0 HG3 ARG A 31 6.558 5.687 9.833 1.00 34.11 H new ATOM 0 HD2 ARG A 31 6.774 2.806 10.753 1.00 23.34 H new ATOM 0 HD3 ARG A 31 6.694 4.250 11.742 1.00 23.34 H new ATOM 0 HE ARG A 31 4.301 4.321 10.364 1.00 54.21 H new ATOM 0 HH11 ARG A 31 5.975 1.906 12.320 1.00 62.41 H new ATOM 0 HH12 ARG A 31 4.478 1.157 12.883 1.00 62.41 H new ATOM 0 HH21 ARG A 31 2.382 3.353 11.093 1.00 11.04 H new ATOM 0 HH22 ARG A 31 2.453 1.972 12.192 1.00 11.04 H new ATOM 495 N CYS A 32 5.686 7.229 7.220 1.00 3.55 N ATOM 496 CA CYS A 32 5.750 8.661 7.487 1.00 11.31 C ATOM 497 C CYS A 32 5.313 8.968 8.917 1.00 44.33 C ATOM 498 O CYS A 32 4.264 8.509 9.369 1.00 43.11 O ATOM 499 CB CYS A 32 4.868 9.425 6.498 1.00 52.23 C ATOM 500 SG CYS A 32 5.559 9.534 4.816 1.00 42.42 S ATOM 0 H CYS A 32 4.787 6.907 6.862 1.00 3.55 H new ATOM 0 HA CYS A 32 6.784 8.982 7.365 1.00 11.31 H new ATOM 0 HB2 CYS A 32 3.893 8.941 6.448 1.00 52.23 H new ATOM 0 HB3 CYS A 32 4.704 10.433 6.878 1.00 52.23 H new