USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 420 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 16 GLN : amide:sc= 0.867 K(o=1.5,f=0.66) USER MOD Set 1.2: A 24 THR OG1 : rot -135:sc= 0.614 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -178:sc= -0.386 (180deg=-0.42) USER MOD Single : A 4 THR OG1 : rot -83:sc= 1.12 USER MOD Single : A 6 LYS NZ :NH3+ 149:sc= -1.28! (180deg=-2.25!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 80:sc= -0.204 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -1.45! (180deg=-4.03!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 150:sc= -6.76! (180deg=-7.95!) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 0.148 (180deg=0.11) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -9:sc= -2.43 USER MOD Single : A 35 ASN : amide:sc= -0.618 K(o=-0.62,f=-5.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -38:sc= 0.0662 USER MOD Single : A 38 ASN : amide:sc= 0.123 K(o=0.12,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 179:sc= -0.33 (180deg=-0.331) USER MOD Single : A 47 ASN : amide:sc= -2.25 K(o=-2.3,f=-3.2) USER MOD Single : A 50 GLN : amide:sc= -3.65! C(o=-3.7!,f=-2!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 151:sc= 1.23 (180deg=0.929) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.377 -9.805 -0.061 1.00 6.61 N ATOM 2 CA MET A 1 12.293 -9.902 0.946 1.00 6.45 C ATOM 3 C MET A 1 11.933 -8.518 1.476 1.00 5.72 C ATOM 4 O MET A 1 11.235 -8.390 2.483 1.00 6.03 O ATOM 5 CB MET A 1 12.720 -10.807 2.105 1.00 7.39 C ATOM 6 CG MET A 1 12.954 -12.254 1.699 1.00 7.93 C ATOM 7 SD MET A 1 13.460 -13.291 3.083 1.00 8.97 S ATOM 8 CE MET A 1 13.637 -14.873 2.265 1.00 9.50 C ATOM 0 H1 MET A 1 13.587 -10.752 -0.437 1.00 6.61 H new ATOM 0 H2 MET A 1 13.075 -9.183 -0.838 1.00 6.61 H new ATOM 0 H3 MET A 1 14.231 -9.412 0.385 1.00 6.61 H new ATOM 0 HA MET A 1 11.416 -10.335 0.464 1.00 6.45 H new ATOM 0 HB2 MET A 1 13.635 -10.410 2.546 1.00 7.39 H new ATOM 0 HB3 MET A 1 11.954 -10.776 2.880 1.00 7.39 H new ATOM 0 HG2 MET A 1 12.040 -12.657 1.263 1.00 7.93 H new ATOM 0 HG3 MET A 1 13.720 -12.290 0.924 1.00 7.93 H new ATOM 0 HE1 MET A 1 13.947 -15.625 2.990 1.00 9.50 H new ATOM 0 HE2 MET A 1 12.683 -15.164 1.826 1.00 9.50 H new ATOM 0 HE3 MET A 1 14.389 -14.794 1.480 1.00 9.50 H new ATOM 18 N ASP A 2 12.413 -7.486 0.788 1.00 5.02 N ATOM 19 CA ASP A 2 12.193 -6.103 1.192 1.00 4.47 C ATOM 20 C ASP A 2 12.707 -5.167 0.108 1.00 3.57 C ATOM 21 O ASP A 2 13.892 -5.203 -0.232 1.00 3.73 O ATOM 22 CB ASP A 2 12.922 -5.798 2.505 1.00 5.07 C ATOM 23 CG ASP A 2 12.672 -4.383 2.998 1.00 5.46 C ATOM 24 OD1 ASP A 2 13.281 -3.445 2.448 1.00 5.73 O ATOM 25 OD2 ASP A 2 11.853 -4.201 3.927 1.00 5.85 O ATOM 0 H ASP A 2 12.965 -7.586 -0.064 1.00 5.02 H new ATOM 0 HA ASP A 2 11.123 -5.954 1.339 1.00 4.47 H new ATOM 0 HB2 ASP A 2 12.600 -6.507 3.268 1.00 5.07 H new ATOM 0 HB3 ASP A 2 13.993 -5.946 2.364 1.00 5.07 H new ATOM 29 N GLU A 3 11.826 -4.354 -0.449 1.00 3.15 N ATOM 30 CA GLU A 3 12.227 -3.349 -1.418 1.00 2.82 C ATOM 31 C GLU A 3 11.729 -1.983 -0.985 1.00 2.56 C ATOM 32 O GLU A 3 11.226 -1.212 -1.805 1.00 2.98 O ATOM 33 CB GLU A 3 11.675 -3.659 -2.808 1.00 3.39 C ATOM 34 CG GLU A 3 12.365 -4.803 -3.526 1.00 3.90 C ATOM 35 CD GLU A 3 12.084 -4.773 -5.012 1.00 4.43 C ATOM 36 OE1 GLU A 3 10.908 -4.605 -5.395 1.00 4.85 O ATOM 37 OE2 GLU A 3 13.041 -4.860 -5.806 1.00 4.86 O ATOM 0 H GLU A 3 10.826 -4.370 -0.246 1.00 3.15 H new ATOM 0 HA GLU A 3 13.316 -3.355 -1.466 1.00 2.82 H new ATOM 0 HB2 GLU A 3 10.614 -3.892 -2.718 1.00 3.39 H new ATOM 0 HB3 GLU A 3 11.754 -2.763 -3.423 1.00 3.39 H new ATOM 0 HG2 GLU A 3 13.440 -4.745 -3.356 1.00 3.90 H new ATOM 0 HG3 GLU A 3 12.027 -5.752 -3.110 1.00 3.90 H new ATOM 42 N THR A 4 11.918 -1.663 0.290 1.00 2.30 N ATOM 43 CA THR A 4 11.389 -0.427 0.857 1.00 2.03 C ATOM 44 C THR A 4 12.262 0.776 0.485 1.00 2.04 C ATOM 45 O THR A 4 12.262 1.799 1.170 1.00 2.25 O ATOM 46 CB THR A 4 11.261 -0.523 2.399 1.00 2.19 C ATOM 47 OG1 THR A 4 12.494 -0.981 2.971 1.00 2.73 O ATOM 48 CG2 THR A 4 10.130 -1.454 2.829 1.00 2.37 C ATOM 0 H THR A 4 12.434 -2.243 0.952 1.00 2.30 H new ATOM 0 HA THR A 4 10.396 -0.282 0.432 1.00 2.03 H new ATOM 0 HB THR A 4 11.028 0.478 2.762 1.00 2.19 H new ATOM 0 HG1 THR A 4 12.537 -1.958 2.916 1.00 2.73 H new ATOM 0 HG21 THR A 4 10.081 -1.488 3.917 1.00 2.37 H new ATOM 0 HG22 THR A 4 9.184 -1.084 2.434 1.00 2.37 H new ATOM 0 HG23 THR A 4 10.317 -2.456 2.443 1.00 2.37 H new ATOM 56 N GLY A 5 12.978 0.652 -0.623 1.00 2.08 N ATOM 57 CA GLY A 5 13.833 1.722 -1.094 1.00 2.26 C ATOM 58 C GLY A 5 13.218 2.469 -2.262 1.00 1.65 C ATOM 59 O GLY A 5 13.911 2.831 -3.214 1.00 1.89 O ATOM 0 H GLY A 5 12.981 -0.182 -1.211 1.00 2.08 H new ATOM 0 HA2 GLY A 5 14.024 2.419 -0.278 1.00 2.26 H new ATOM 0 HA3 GLY A 5 14.797 1.311 -1.394 1.00 2.26 H new ATOM 63 N LYS A 6 11.912 2.690 -2.191 1.00 1.20 N ATOM 64 CA LYS A 6 11.193 3.426 -3.222 1.00 0.93 C ATOM 65 C LYS A 6 10.356 4.504 -2.550 1.00 0.84 C ATOM 66 O LYS A 6 10.568 4.815 -1.377 1.00 1.37 O ATOM 67 CB LYS A 6 10.258 2.503 -4.045 1.00 1.17 C ATOM 68 CG LYS A 6 10.897 1.284 -4.729 1.00 1.47 C ATOM 69 CD LYS A 6 9.848 0.510 -5.516 1.00 1.53 C ATOM 70 CE LYS A 6 10.426 -0.726 -6.183 1.00 2.09 C ATOM 71 NZ LYS A 6 10.769 -1.787 -5.200 1.00 2.44 N ATOM 0 H LYS A 6 11.325 2.367 -1.422 1.00 1.20 H new ATOM 0 HA LYS A 6 11.922 3.860 -3.906 1.00 0.93 H new ATOM 0 HB2 LYS A 6 9.470 2.144 -3.383 1.00 1.17 H new ATOM 0 HB3 LYS A 6 9.778 3.108 -4.814 1.00 1.17 H new ATOM 0 HG2 LYS A 6 11.695 1.610 -5.396 1.00 1.47 H new ATOM 0 HG3 LYS A 6 11.352 0.635 -3.980 1.00 1.47 H new ATOM 0 HD2 LYS A 6 9.039 0.215 -4.847 1.00 1.53 H new ATOM 0 HD3 LYS A 6 9.413 1.160 -6.275 1.00 1.53 H new ATOM 0 HE2 LYS A 6 9.707 -1.118 -6.902 1.00 2.09 H new ATOM 0 HE3 LYS A 6 11.319 -0.450 -6.743 1.00 2.09 H new ATOM 0 HZ1 LYS A 6 10.651 -2.721 -5.642 1.00 2.44 H new ATOM 0 HZ2 LYS A 6 11.756 -1.671 -4.894 1.00 2.44 H new ATOM 0 HZ3 LYS A 6 10.140 -1.712 -4.375 1.00 2.44 H new ATOM 81 N GLU A 7 9.416 5.069 -3.291 1.00 0.56 N ATOM 82 CA GLU A 7 8.489 6.042 -2.733 1.00 0.49 C ATOM 83 C GLU A 7 7.631 5.370 -1.671 1.00 0.37 C ATOM 84 O GLU A 7 6.857 4.459 -1.969 1.00 0.49 O ATOM 85 CB GLU A 7 7.581 6.655 -3.813 1.00 0.62 C ATOM 86 CG GLU A 7 8.316 7.385 -4.932 1.00 1.05 C ATOM 87 CD GLU A 7 8.738 6.467 -6.064 1.00 1.82 C ATOM 88 OE1 GLU A 7 9.715 5.708 -5.904 1.00 2.52 O ATOM 89 OE2 GLU A 7 8.087 6.498 -7.127 1.00 2.28 O ATOM 0 H GLU A 7 9.274 4.871 -4.281 1.00 0.56 H new ATOM 0 HA GLU A 7 9.075 6.849 -2.294 1.00 0.49 H new ATOM 0 HB2 GLU A 7 6.977 5.861 -4.252 1.00 0.62 H new ATOM 0 HB3 GLU A 7 6.893 7.352 -3.335 1.00 0.62 H new ATOM 0 HG2 GLU A 7 7.673 8.170 -5.329 1.00 1.05 H new ATOM 0 HG3 GLU A 7 9.199 7.874 -4.520 1.00 1.05 H new ATOM 94 N LEU A 8 7.782 5.803 -0.435 1.00 0.29 N ATOM 95 CA LEU A 8 7.046 5.203 0.660 1.00 0.21 C ATOM 96 C LEU A 8 5.750 5.943 0.923 1.00 0.19 C ATOM 97 O LEU A 8 5.617 7.134 0.628 1.00 0.25 O ATOM 98 CB LEU A 8 7.899 5.160 1.926 1.00 0.23 C ATOM 99 CG LEU A 8 9.119 4.244 1.833 1.00 0.28 C ATOM 100 CD1 LEU A 8 10.018 4.399 3.051 1.00 0.37 C ATOM 101 CD2 LEU A 8 8.695 2.792 1.670 1.00 0.28 C ATOM 0 H LEU A 8 8.405 6.564 -0.165 1.00 0.29 H new ATOM 0 HA LEU A 8 6.799 4.181 0.371 1.00 0.21 H new ATOM 0 HB2 LEU A 8 8.235 6.171 2.158 1.00 0.23 H new ATOM 0 HB3 LEU A 8 7.276 4.832 2.758 1.00 0.23 H new ATOM 0 HG LEU A 8 9.687 4.540 0.951 1.00 0.28 H new ATOM 0 HD11 LEU A 8 10.877 3.735 2.956 1.00 0.37 H new ATOM 0 HD12 LEU A 8 10.363 5.431 3.120 1.00 0.37 H new ATOM 0 HD13 LEU A 8 9.459 4.143 3.951 1.00 0.37 H new ATOM 0 HD21 LEU A 8 9.580 2.159 1.606 1.00 0.28 H new ATOM 0 HD22 LEU A 8 8.094 2.490 2.528 1.00 0.28 H new ATOM 0 HD23 LEU A 8 8.106 2.685 0.759 1.00 0.28 H new ATOM 112 N VAL A 9 4.802 5.218 1.474 1.00 0.14 N ATOM 113 CA VAL A 9 3.497 5.763 1.804 1.00 0.13 C ATOM 114 C VAL A 9 3.064 5.342 3.197 1.00 0.12 C ATOM 115 O VAL A 9 3.509 4.322 3.726 1.00 0.14 O ATOM 116 CB VAL A 9 2.400 5.342 0.805 1.00 0.14 C ATOM 117 CG1 VAL A 9 2.450 6.191 -0.446 1.00 0.16 C ATOM 118 CG2 VAL A 9 2.522 3.874 0.447 1.00 0.18 C ATOM 0 H VAL A 9 4.911 4.231 1.708 1.00 0.14 H new ATOM 0 HA VAL A 9 3.611 6.846 1.754 1.00 0.13 H new ATOM 0 HB VAL A 9 1.437 5.499 1.290 1.00 0.14 H new ATOM 0 HG11 VAL A 9 1.666 5.873 -1.133 1.00 0.16 H new ATOM 0 HG12 VAL A 9 2.298 7.238 -0.182 1.00 0.16 H new ATOM 0 HG13 VAL A 9 3.422 6.075 -0.926 1.00 0.16 H new ATOM 0 HG21 VAL A 9 1.736 3.605 -0.259 1.00 0.18 H new ATOM 0 HG22 VAL A 9 3.496 3.690 -0.007 1.00 0.18 H new ATOM 0 HG23 VAL A 9 2.422 3.270 1.349 1.00 0.18 H new ATOM 128 N LEU A 10 2.189 6.137 3.774 1.00 0.13 N ATOM 129 CA LEU A 10 1.667 5.884 5.102 1.00 0.14 C ATOM 130 C LEU A 10 0.245 5.361 5.008 1.00 0.12 C ATOM 131 O LEU A 10 -0.554 5.875 4.223 1.00 0.14 O ATOM 132 CB LEU A 10 1.675 7.173 5.919 1.00 0.19 C ATOM 133 CG LEU A 10 1.112 7.049 7.334 1.00 0.25 C ATOM 134 CD1 LEU A 10 2.110 6.362 8.254 1.00 0.57 C ATOM 135 CD2 LEU A 10 0.717 8.417 7.866 1.00 0.59 C ATOM 0 H LEU A 10 1.818 6.980 3.335 1.00 0.13 H new ATOM 0 HA LEU A 10 2.297 5.140 5.590 1.00 0.14 H new ATOM 0 HB2 LEU A 10 2.700 7.537 5.984 1.00 0.19 H new ATOM 0 HB3 LEU A 10 1.102 7.929 5.382 1.00 0.19 H new ATOM 0 HG LEU A 10 0.216 6.429 7.300 1.00 0.25 H new ATOM 0 HD11 LEU A 10 1.688 6.285 9.256 1.00 0.57 H new ATOM 0 HD12 LEU A 10 2.328 5.364 7.874 1.00 0.57 H new ATOM 0 HD13 LEU A 10 3.030 6.945 8.292 1.00 0.57 H new ATOM 0 HD21 LEU A 10 0.318 8.314 8.875 1.00 0.59 H new ATOM 0 HD22 LEU A 10 1.593 9.066 7.887 1.00 0.59 H new ATOM 0 HD23 LEU A 10 -0.043 8.854 7.218 1.00 0.59 H new ATOM 146 N ALA A 11 -0.069 4.345 5.794 1.00 0.13 N ATOM 147 CA ALA A 11 -1.424 3.827 5.841 1.00 0.13 C ATOM 148 C ALA A 11 -2.272 4.640 6.810 1.00 0.12 C ATOM 149 O ALA A 11 -2.074 4.568 8.026 1.00 0.15 O ATOM 150 CB ALA A 11 -1.429 2.367 6.259 1.00 0.16 C ATOM 0 H ALA A 11 0.592 3.865 6.405 1.00 0.13 H new ATOM 0 HA ALA A 11 -1.849 3.907 4.840 1.00 0.13 H new ATOM 0 HB1 ALA A 11 -2.455 2.000 6.287 1.00 0.16 H new ATOM 0 HB2 ALA A 11 -0.854 1.781 5.542 1.00 0.16 H new ATOM 0 HB3 ALA A 11 -0.982 2.270 7.248 1.00 0.16 H new ATOM 156 N LEU A 12 -3.195 5.426 6.275 1.00 0.12 N ATOM 157 CA LEU A 12 -4.064 6.266 7.092 1.00 0.14 C ATOM 158 C LEU A 12 -5.084 5.443 7.862 1.00 0.15 C ATOM 159 O LEU A 12 -5.405 5.749 9.012 1.00 0.21 O ATOM 160 CB LEU A 12 -4.803 7.278 6.222 1.00 0.17 C ATOM 161 CG LEU A 12 -3.987 8.492 5.781 1.00 0.22 C ATOM 162 CD1 LEU A 12 -2.854 8.093 4.855 1.00 0.51 C ATOM 163 CD2 LEU A 12 -4.890 9.518 5.115 1.00 0.56 C ATOM 0 H LEU A 12 -3.363 5.501 5.272 1.00 0.12 H new ATOM 0 HA LEU A 12 -3.424 6.785 7.805 1.00 0.14 H new ATOM 0 HB2 LEU A 12 -5.169 6.766 5.332 1.00 0.17 H new ATOM 0 HB3 LEU A 12 -5.678 7.630 6.769 1.00 0.17 H new ATOM 0 HG LEU A 12 -3.542 8.940 6.669 1.00 0.22 H new ATOM 0 HD11 LEU A 12 -2.295 8.981 4.561 1.00 0.51 H new ATOM 0 HD12 LEU A 12 -2.190 7.400 5.371 1.00 0.51 H new ATOM 0 HD13 LEU A 12 -3.263 7.611 3.967 1.00 0.51 H new ATOM 0 HD21 LEU A 12 -4.297 10.378 4.805 1.00 0.56 H new ATOM 0 HD22 LEU A 12 -5.365 9.072 4.242 1.00 0.56 H new ATOM 0 HD23 LEU A 12 -5.656 9.841 5.820 1.00 0.56 H new ATOM 174 N TYR A 13 -5.598 4.406 7.229 1.00 0.13 N ATOM 175 CA TYR A 13 -6.657 3.613 7.826 1.00 0.14 C ATOM 176 C TYR A 13 -6.281 2.142 7.792 1.00 0.16 C ATOM 177 O TYR A 13 -5.278 1.763 7.189 1.00 0.20 O ATOM 178 CB TYR A 13 -7.984 3.810 7.079 1.00 0.15 C ATOM 179 CG TYR A 13 -8.236 5.216 6.580 1.00 0.14 C ATOM 180 CD1 TYR A 13 -8.709 6.214 7.425 1.00 0.19 C ATOM 181 CD2 TYR A 13 -8.005 5.539 5.253 1.00 0.14 C ATOM 182 CE1 TYR A 13 -8.943 7.493 6.952 1.00 0.22 C ATOM 183 CE2 TYR A 13 -8.234 6.813 4.776 1.00 0.16 C ATOM 184 CZ TYR A 13 -8.701 7.786 5.627 1.00 0.20 C ATOM 185 OH TYR A 13 -8.932 9.054 5.144 1.00 0.25 O ATOM 0 H TYR A 13 -5.301 4.093 6.305 1.00 0.13 H new ATOM 0 HA TYR A 13 -6.784 3.942 8.857 1.00 0.14 H new ATOM 0 HB2 TYR A 13 -8.009 3.129 6.228 1.00 0.15 H new ATOM 0 HB3 TYR A 13 -8.802 3.524 7.741 1.00 0.15 H new ATOM 0 HD1 TYR A 13 -8.896 5.988 8.464 1.00 0.19 H new ATOM 0 HD2 TYR A 13 -7.639 4.779 4.579 1.00 0.14 H new ATOM 0 HE1 TYR A 13 -9.314 8.258 7.618 1.00 0.22 H new ATOM 0 HE2 TYR A 13 -8.047 7.045 3.738 1.00 0.16 H new ATOM 0 HH TYR A 13 -8.708 9.087 4.191 1.00 0.25 H new ATOM 194 N ASP A 14 -7.084 1.323 8.443 1.00 0.17 N ATOM 195 CA ASP A 14 -6.917 -0.112 8.381 1.00 0.21 C ATOM 196 C ASP A 14 -7.718 -0.660 7.208 1.00 0.22 C ATOM 197 O ASP A 14 -8.872 -0.284 7.002 1.00 0.38 O ATOM 198 CB ASP A 14 -7.373 -0.760 9.688 1.00 0.30 C ATOM 199 CG ASP A 14 -7.237 -2.267 9.668 1.00 1.23 C ATOM 200 OD1 ASP A 14 -8.190 -2.948 9.243 1.00 1.78 O ATOM 201 OD2 ASP A 14 -6.170 -2.776 10.064 1.00 1.92 O ATOM 0 H ASP A 14 -7.863 1.632 9.024 1.00 0.17 H new ATOM 0 HA ASP A 14 -5.862 -0.346 8.238 1.00 0.21 H new ATOM 0 HB2 ASP A 14 -6.786 -0.357 10.513 1.00 0.30 H new ATOM 0 HB3 ASP A 14 -8.413 -0.495 9.877 1.00 0.30 H new ATOM 205 N TYR A 15 -7.097 -1.527 6.435 1.00 0.22 N ATOM 206 CA TYR A 15 -7.738 -2.093 5.261 1.00 0.20 C ATOM 207 C TYR A 15 -7.535 -3.599 5.222 1.00 0.22 C ATOM 208 O TYR A 15 -6.450 -4.094 5.517 1.00 0.29 O ATOM 209 CB TYR A 15 -7.187 -1.455 3.980 1.00 0.23 C ATOM 210 CG TYR A 15 -7.757 -2.063 2.717 1.00 0.20 C ATOM 211 CD1 TYR A 15 -9.102 -1.921 2.391 1.00 0.23 C ATOM 212 CD2 TYR A 15 -6.942 -2.762 1.838 1.00 0.23 C ATOM 213 CE1 TYR A 15 -9.616 -2.462 1.229 1.00 0.29 C ATOM 214 CE2 TYR A 15 -7.446 -3.300 0.672 1.00 0.27 C ATOM 215 CZ TYR A 15 -8.823 -3.214 0.420 1.00 0.29 C ATOM 216 OH TYR A 15 -9.294 -3.687 -0.789 1.00 0.37 O ATOM 0 H TYR A 15 -6.146 -1.857 6.598 1.00 0.22 H new ATOM 0 HA TYR A 15 -8.806 -1.882 5.321 1.00 0.20 H new ATOM 0 HB2 TYR A 15 -7.405 -0.387 3.991 1.00 0.23 H new ATOM 0 HB3 TYR A 15 -6.102 -1.559 3.968 1.00 0.23 H new ATOM 0 HD1 TYR A 15 -9.755 -1.378 3.058 1.00 0.23 H new ATOM 0 HD2 TYR A 15 -5.895 -2.887 2.071 1.00 0.23 H new ATOM 0 HE1 TYR A 15 -10.648 -2.288 0.963 1.00 0.29 H new ATOM 0 HE2 TYR A 15 -6.789 -3.781 -0.037 1.00 0.27 H new ATOM 0 HH TYR A 15 -9.258 -2.971 -1.457 1.00 0.37 H new ATOM 225 N GLN A 16 -8.581 -4.318 4.848 1.00 0.21 N ATOM 226 CA GLN A 16 -8.536 -5.772 4.783 1.00 0.27 C ATOM 227 C GLN A 16 -8.673 -6.204 3.328 1.00 0.25 C ATOM 228 O GLN A 16 -9.610 -5.788 2.642 1.00 0.27 O ATOM 229 CB GLN A 16 -9.678 -6.356 5.622 1.00 0.40 C ATOM 230 CG GLN A 16 -9.591 -7.858 5.864 1.00 0.73 C ATOM 231 CD GLN A 16 -8.489 -8.236 6.835 1.00 0.69 C ATOM 232 OE1 GLN A 16 -7.365 -8.530 6.439 1.00 1.44 O ATOM 233 NE2 GLN A 16 -8.804 -8.221 8.121 1.00 1.35 N ATOM 0 H GLN A 16 -9.480 -3.915 4.582 1.00 0.21 H new ATOM 0 HA GLN A 16 -7.589 -6.137 5.180 1.00 0.27 H new ATOM 0 HB2 GLN A 16 -9.698 -5.848 6.586 1.00 0.40 H new ATOM 0 HB3 GLN A 16 -10.623 -6.136 5.126 1.00 0.40 H new ATOM 0 HG2 GLN A 16 -10.546 -8.215 6.249 1.00 0.73 H new ATOM 0 HG3 GLN A 16 -9.421 -8.365 4.914 1.00 0.73 H new ATOM 0 HE21 GLN A 16 -9.749 -7.971 8.412 1.00 1.35 H new ATOM 0 HE22 GLN A 16 -8.101 -8.459 8.821 1.00 1.35 H new ATOM 240 N GLU A 17 -7.735 -7.010 2.857 1.00 0.24 N ATOM 241 CA GLU A 17 -7.738 -7.463 1.470 1.00 0.25 C ATOM 242 C GLU A 17 -9.017 -8.234 1.148 1.00 0.30 C ATOM 243 O GLU A 17 -9.557 -8.946 1.996 1.00 0.36 O ATOM 244 CB GLU A 17 -6.504 -8.326 1.199 1.00 0.28 C ATOM 245 CG GLU A 17 -6.385 -9.530 2.119 1.00 0.35 C ATOM 246 CD GLU A 17 -5.028 -10.191 2.035 1.00 0.73 C ATOM 247 OE1 GLU A 17 -4.077 -9.687 2.673 1.00 1.23 O ATOM 248 OE2 GLU A 17 -4.901 -11.219 1.331 1.00 0.86 O ATOM 0 H GLU A 17 -6.959 -7.366 3.414 1.00 0.24 H new ATOM 0 HA GLU A 17 -7.705 -6.588 0.821 1.00 0.25 H new ATOM 0 HB2 GLU A 17 -6.533 -8.671 0.166 1.00 0.28 H new ATOM 0 HB3 GLU A 17 -5.611 -7.710 1.304 1.00 0.28 H new ATOM 0 HG2 GLU A 17 -6.570 -9.218 3.147 1.00 0.35 H new ATOM 0 HG3 GLU A 17 -7.156 -10.257 1.863 1.00 0.35 H new ATOM 253 N LYS A 18 -9.509 -8.072 -0.072 1.00 0.41 N ATOM 254 CA LYS A 18 -10.748 -8.715 -0.484 1.00 0.51 C ATOM 255 C LYS A 18 -10.439 -9.926 -1.351 1.00 0.55 C ATOM 256 O LYS A 18 -11.067 -10.976 -1.226 1.00 0.68 O ATOM 257 CB LYS A 18 -11.635 -7.737 -1.260 1.00 0.64 C ATOM 258 CG LYS A 18 -11.930 -6.439 -0.515 1.00 0.96 C ATOM 259 CD LYS A 18 -12.773 -5.476 -1.347 1.00 1.03 C ATOM 260 CE LYS A 18 -11.993 -4.844 -2.503 1.00 1.00 C ATOM 261 NZ LYS A 18 -11.617 -5.829 -3.558 1.00 1.48 N ATOM 0 H LYS A 18 -9.069 -7.501 -0.794 1.00 0.41 H new ATOM 0 HA LYS A 18 -11.283 -9.035 0.410 1.00 0.51 H new ATOM 0 HB2 LYS A 18 -11.152 -7.498 -2.207 1.00 0.64 H new ATOM 0 HB3 LYS A 18 -12.578 -8.229 -1.498 1.00 0.64 H new ATOM 0 HG2 LYS A 18 -12.452 -6.666 0.415 1.00 0.96 H new ATOM 0 HG3 LYS A 18 -10.991 -5.956 -0.244 1.00 0.96 H new ATOM 0 HD2 LYS A 18 -13.636 -6.009 -1.747 1.00 1.03 H new ATOM 0 HD3 LYS A 18 -13.157 -4.687 -0.701 1.00 1.03 H new ATOM 0 HE2 LYS A 18 -12.594 -4.052 -2.950 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.090 -4.376 -2.112 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -11.571 -5.350 -4.480 1.00 1.48 H new ATOM 0 HZ2 LYS A 18 -10.688 -6.239 -3.335 1.00 1.48 H new ATOM 0 HZ3 LYS A 18 -12.329 -6.586 -3.596 1.00 1.48 H new ATOM 271 N SER A 19 -9.482 -9.756 -2.245 1.00 0.60 N ATOM 272 CA SER A 19 -9.016 -10.833 -3.092 1.00 0.70 C ATOM 273 C SER A 19 -7.491 -10.896 -3.022 1.00 0.63 C ATOM 274 O SER A 19 -6.865 -9.953 -2.538 1.00 0.52 O ATOM 275 CB SER A 19 -9.493 -10.594 -4.526 1.00 0.85 C ATOM 276 OG SER A 19 -10.892 -10.359 -4.561 1.00 1.32 O ATOM 0 H SER A 19 -9.008 -8.867 -2.402 1.00 0.60 H new ATOM 0 HA SER A 19 -9.420 -11.786 -2.752 1.00 0.70 H new ATOM 0 HB2 SER A 19 -8.966 -9.740 -4.951 1.00 0.85 H new ATOM 0 HB3 SER A 19 -9.250 -11.459 -5.143 1.00 0.85 H new ATOM 0 HG SER A 19 -11.175 -10.207 -5.487 1.00 1.32 H new ATOM 281 N PRO A 20 -6.876 -11.999 -3.492 1.00 0.75 N ATOM 282 CA PRO A 20 -5.411 -12.183 -3.470 1.00 0.76 C ATOM 283 C PRO A 20 -4.635 -11.057 -4.166 1.00 0.63 C ATOM 284 O PRO A 20 -3.420 -10.948 -4.006 1.00 0.67 O ATOM 285 CB PRO A 20 -5.221 -13.503 -4.221 1.00 0.95 C ATOM 286 CG PRO A 20 -6.492 -14.236 -3.987 1.00 1.06 C ATOM 287 CD PRO A 20 -7.553 -13.182 -4.058 1.00 0.94 C ATOM 0 HA PRO A 20 -5.026 -12.179 -2.450 1.00 0.76 H new ATOM 0 HB2 PRO A 20 -5.046 -13.336 -5.284 1.00 0.95 H new ATOM 0 HB3 PRO A 20 -4.364 -14.059 -3.841 1.00 0.95 H new ATOM 0 HG2 PRO A 20 -6.649 -15.008 -4.740 1.00 1.06 H new ATOM 0 HG3 PRO A 20 -6.491 -14.733 -3.017 1.00 1.06 H new ATOM 0 HD2 PRO A 20 -7.883 -13.008 -5.082 1.00 0.94 H new ATOM 0 HD3 PRO A 20 -8.436 -13.457 -3.481 1.00 0.94 H new ATOM 292 N ALA A 21 -5.334 -10.227 -4.937 1.00 0.54 N ATOM 293 CA ALA A 21 -4.693 -9.099 -5.606 1.00 0.43 C ATOM 294 C ALA A 21 -4.456 -7.958 -4.624 1.00 0.29 C ATOM 295 O ALA A 21 -3.552 -7.149 -4.811 1.00 0.25 O ATOM 296 CB ALA A 21 -5.524 -8.618 -6.787 1.00 0.47 C ATOM 0 H ALA A 21 -6.335 -10.313 -5.113 1.00 0.54 H new ATOM 0 HA ALA A 21 -3.729 -9.438 -5.986 1.00 0.43 H new ATOM 0 HB1 ALA A 21 -5.023 -7.777 -7.266 1.00 0.47 H new ATOM 0 HB2 ALA A 21 -5.639 -9.430 -7.506 1.00 0.47 H new ATOM 0 HB3 ALA A 21 -6.506 -8.302 -6.436 1.00 0.47 H new ATOM 302 N GLU A 22 -5.263 -7.906 -3.573 1.00 0.28 N ATOM 303 CA GLU A 22 -5.120 -6.877 -2.554 1.00 0.22 C ATOM 304 C GLU A 22 -4.283 -7.398 -1.393 1.00 0.20 C ATOM 305 O GLU A 22 -4.146 -8.609 -1.209 1.00 0.25 O ATOM 306 CB GLU A 22 -6.484 -6.409 -2.021 1.00 0.26 C ATOM 307 CG GLU A 22 -7.378 -5.745 -3.058 1.00 0.35 C ATOM 308 CD GLU A 22 -8.280 -6.729 -3.770 1.00 0.92 C ATOM 309 OE1 GLU A 22 -9.267 -7.194 -3.166 1.00 1.41 O ATOM 310 OE2 GLU A 22 -7.989 -7.054 -4.941 1.00 1.28 O ATOM 0 H GLU A 22 -6.023 -8.565 -3.404 1.00 0.28 H new ATOM 0 HA GLU A 22 -4.622 -6.027 -3.021 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.010 -7.268 -1.604 1.00 0.26 H new ATOM 0 HB3 GLU A 22 -6.318 -5.709 -1.202 1.00 0.26 H new ATOM 0 HG2 GLU A 22 -7.989 -4.985 -2.571 1.00 0.35 H new ATOM 0 HG3 GLU A 22 -6.757 -5.232 -3.792 1.00 0.35 H new ATOM 315 N VAL A 23 -3.717 -6.483 -0.623 1.00 0.16 N ATOM 316 CA VAL A 23 -3.028 -6.844 0.604 1.00 0.17 C ATOM 317 C VAL A 23 -3.594 -6.066 1.777 1.00 0.16 C ATOM 318 O VAL A 23 -4.182 -4.995 1.605 1.00 0.21 O ATOM 319 CB VAL A 23 -1.503 -6.614 0.527 1.00 0.20 C ATOM 320 CG1 VAL A 23 -0.841 -7.681 -0.326 1.00 0.23 C ATOM 321 CG2 VAL A 23 -1.191 -5.225 -0.009 1.00 0.20 C ATOM 0 H VAL A 23 -3.721 -5.484 -0.827 1.00 0.16 H new ATOM 0 HA VAL A 23 -3.193 -7.912 0.746 1.00 0.17 H new ATOM 0 HB VAL A 23 -1.098 -6.686 1.537 1.00 0.20 H new ATOM 0 HG11 VAL A 23 0.233 -7.500 -0.367 1.00 0.23 H new ATOM 0 HG12 VAL A 23 -1.027 -8.663 0.110 1.00 0.23 H new ATOM 0 HG13 VAL A 23 -1.253 -7.648 -1.335 1.00 0.23 H new ATOM 0 HG21 VAL A 23 -0.111 -5.087 -0.054 1.00 0.20 H new ATOM 0 HG22 VAL A 23 -1.613 -5.117 -1.008 1.00 0.20 H new ATOM 0 HG23 VAL A 23 -1.626 -4.474 0.651 1.00 0.20 H new ATOM 331 N THR A 24 -3.420 -6.609 2.962 1.00 0.18 N ATOM 332 CA THR A 24 -3.956 -6.003 4.161 1.00 0.20 C ATOM 333 C THR A 24 -2.972 -5.008 4.770 1.00 0.25 C ATOM 334 O THR A 24 -1.829 -5.349 5.082 1.00 0.36 O ATOM 335 CB THR A 24 -4.313 -7.086 5.188 1.00 0.26 C ATOM 336 OG1 THR A 24 -5.275 -7.984 4.621 1.00 0.31 O ATOM 337 CG2 THR A 24 -4.857 -6.472 6.467 1.00 0.29 C ATOM 0 H THR A 24 -2.907 -7.476 3.121 1.00 0.18 H new ATOM 0 HA THR A 24 -4.859 -5.458 3.885 1.00 0.20 H new ATOM 0 HB THR A 24 -3.407 -7.636 5.442 1.00 0.26 H new ATOM 0 HG1 THR A 24 -5.986 -8.156 5.273 1.00 0.31 H new ATOM 0 HG21 THR A 24 -5.101 -7.264 7.175 1.00 0.29 H new ATOM 0 HG22 THR A 24 -4.105 -5.814 6.903 1.00 0.29 H new ATOM 0 HG23 THR A 24 -5.755 -5.897 6.241 1.00 0.29 H new ATOM 345 N MET A 25 -3.426 -3.778 4.941 1.00 0.24 N ATOM 346 CA MET A 25 -2.600 -2.736 5.532 1.00 0.28 C ATOM 347 C MET A 25 -3.219 -2.269 6.836 1.00 0.21 C ATOM 348 O MET A 25 -4.426 -2.402 7.043 1.00 0.28 O ATOM 349 CB MET A 25 -2.419 -1.544 4.590 1.00 0.37 C ATOM 350 CG MET A 25 -3.698 -0.758 4.330 1.00 0.38 C ATOM 351 SD MET A 25 -3.389 0.908 3.708 1.00 0.60 S ATOM 352 CE MET A 25 -2.147 0.594 2.460 1.00 1.10 C ATOM 0 H MET A 25 -4.364 -3.475 4.679 1.00 0.24 H new ATOM 0 HA MET A 25 -1.614 -3.162 5.719 1.00 0.28 H new ATOM 0 HB2 MET A 25 -1.671 -0.872 5.011 1.00 0.37 H new ATOM 0 HB3 MET A 25 -2.026 -1.903 3.639 1.00 0.37 H new ATOM 0 HG2 MET A 25 -4.311 -1.300 3.610 1.00 0.38 H new ATOM 0 HG3 MET A 25 -4.273 -0.694 5.254 1.00 0.38 H new ATOM 0 HE1 MET A 25 -2.233 1.337 1.667 1.00 1.10 H new ATOM 0 HE2 MET A 25 -1.156 0.656 2.909 1.00 1.10 H new ATOM 0 HE3 MET A 25 -2.295 -0.402 2.042 1.00 1.10 H new ATOM 360 N LYS A 26 -2.396 -1.717 7.705 1.00 0.24 N ATOM 361 CA LYS A 26 -2.845 -1.331 9.027 1.00 0.24 C ATOM 362 C LYS A 26 -2.480 0.120 9.281 1.00 0.14 C ATOM 363 O LYS A 26 -1.432 0.585 8.838 1.00 0.17 O ATOM 364 CB LYS A 26 -2.211 -2.219 10.115 1.00 0.42 C ATOM 365 CG LYS A 26 -2.424 -3.721 9.926 1.00 0.72 C ATOM 366 CD LYS A 26 -1.443 -4.312 8.922 1.00 0.82 C ATOM 367 CE LYS A 26 -1.578 -5.820 8.810 1.00 1.86 C ATOM 368 NZ LYS A 26 -0.591 -6.389 7.853 1.00 2.97 N ATOM 0 H LYS A 26 -1.412 -1.526 7.519 1.00 0.24 H new ATOM 0 HA LYS A 26 -3.927 -1.458 9.071 1.00 0.24 H new ATOM 0 HB2 LYS A 26 -1.140 -2.020 10.147 1.00 0.42 H new ATOM 0 HB3 LYS A 26 -2.618 -1.928 11.083 1.00 0.42 H new ATOM 0 HG2 LYS A 26 -2.311 -4.227 10.885 1.00 0.72 H new ATOM 0 HG3 LYS A 26 -3.444 -3.903 9.587 1.00 0.72 H new ATOM 0 HD2 LYS A 26 -1.610 -3.860 7.944 1.00 0.82 H new ATOM 0 HD3 LYS A 26 -0.425 -4.061 9.220 1.00 0.82 H new ATOM 0 HE2 LYS A 26 -1.436 -6.272 9.792 1.00 1.86 H new ATOM 0 HE3 LYS A 26 -2.587 -6.072 8.485 1.00 1.86 H new ATOM 0 HZ1 LYS A 26 -0.571 -7.424 7.950 1.00 2.97 H new ATOM 0 HZ2 LYS A 26 -0.865 -6.137 6.882 1.00 2.97 H new ATOM 0 HZ3 LYS A 26 0.353 -6.003 8.058 1.00 2.97 H new ATOM 378 N LYS A 27 -3.354 0.831 9.970 1.00 0.17 N ATOM 379 CA LYS A 27 -3.082 2.209 10.357 1.00 0.21 C ATOM 380 C LYS A 27 -1.754 2.295 11.111 1.00 0.18 C ATOM 381 O LYS A 27 -1.582 1.680 12.168 1.00 0.24 O ATOM 382 CB LYS A 27 -4.243 2.744 11.217 1.00 0.34 C ATOM 383 CG LYS A 27 -3.872 3.876 12.172 1.00 0.76 C ATOM 384 CD LYS A 27 -3.472 5.145 11.440 1.00 1.95 C ATOM 385 CE LYS A 27 -3.044 6.232 12.413 1.00 2.75 C ATOM 386 NZ LYS A 27 -2.654 7.484 11.713 1.00 3.98 N ATOM 0 H LYS A 27 -4.261 0.479 10.275 1.00 0.17 H new ATOM 0 HA LYS A 27 -3.000 2.827 9.463 1.00 0.21 H new ATOM 0 HB2 LYS A 27 -5.035 3.093 10.554 1.00 0.34 H new ATOM 0 HB3 LYS A 27 -4.655 1.919 11.798 1.00 0.34 H new ATOM 0 HG2 LYS A 27 -4.718 4.088 12.825 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -3.049 3.554 12.811 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.655 4.928 10.751 1.00 1.95 H new ATOM 0 HD3 LYS A 27 -4.309 5.500 10.840 1.00 1.95 H new ATOM 0 HE2 LYS A 27 -3.861 6.442 13.104 1.00 2.75 H new ATOM 0 HE3 LYS A 27 -2.205 5.874 13.010 1.00 2.75 H new ATOM 0 HZ1 LYS A 27 -2.369 8.199 12.413 1.00 3.98 H new ATOM 0 HZ2 LYS A 27 -1.858 7.290 11.072 1.00 3.98 H new ATOM 0 HZ3 LYS A 27 -3.462 7.840 11.163 1.00 3.98 H new ATOM 396 N GLY A 28 -0.814 3.039 10.549 1.00 0.21 N ATOM 397 CA GLY A 28 0.487 3.181 11.175 1.00 0.26 C ATOM 398 C GLY A 28 1.566 2.398 10.453 1.00 0.25 C ATOM 399 O GLY A 28 2.741 2.465 10.821 1.00 0.40 O ATOM 0 H GLY A 28 -0.927 3.547 9.672 1.00 0.21 H new ATOM 0 HA2 GLY A 28 0.762 4.235 11.199 1.00 0.26 H new ATOM 0 HA3 GLY A 28 0.428 2.843 12.210 1.00 0.26 H new ATOM 403 N ASP A 29 1.173 1.659 9.424 1.00 0.23 N ATOM 404 CA ASP A 29 2.118 0.849 8.667 1.00 0.24 C ATOM 405 C ASP A 29 2.719 1.663 7.534 1.00 0.20 C ATOM 406 O ASP A 29 2.090 2.597 7.029 1.00 0.20 O ATOM 407 CB ASP A 29 1.439 -0.395 8.092 1.00 0.29 C ATOM 408 CG ASP A 29 2.195 -1.665 8.424 1.00 0.66 C ATOM 409 OD1 ASP A 29 3.340 -1.825 7.950 1.00 1.08 O ATOM 410 OD2 ASP A 29 1.654 -2.506 9.172 1.00 1.39 O ATOM 0 H ASP A 29 0.209 1.604 9.095 1.00 0.23 H new ATOM 0 HA ASP A 29 2.908 0.534 9.349 1.00 0.24 H new ATOM 0 HB2 ASP A 29 0.424 -0.466 8.483 1.00 0.29 H new ATOM 0 HB3 ASP A 29 1.358 -0.295 7.010 1.00 0.29 H new ATOM 414 N ILE A 30 3.932 1.311 7.142 1.00 0.22 N ATOM 415 CA ILE A 30 4.610 1.992 6.052 1.00 0.20 C ATOM 416 C ILE A 30 4.644 1.088 4.828 1.00 0.21 C ATOM 417 O ILE A 30 5.161 -0.032 4.876 1.00 0.28 O ATOM 418 CB ILE A 30 6.054 2.433 6.436 1.00 0.27 C ATOM 419 CG1 ILE A 30 6.052 3.691 7.325 1.00 0.31 C ATOM 420 CG2 ILE A 30 6.899 2.688 5.192 1.00 0.32 C ATOM 421 CD1 ILE A 30 5.334 3.534 8.652 1.00 0.28 C ATOM 0 H ILE A 30 4.469 0.554 7.565 1.00 0.22 H new ATOM 0 HA ILE A 30 4.048 2.899 5.828 1.00 0.20 H new ATOM 0 HB ILE A 30 6.492 1.612 7.004 1.00 0.27 H new ATOM 0 HG12 ILE A 30 7.084 3.983 7.519 1.00 0.31 H new ATOM 0 HG13 ILE A 30 5.589 4.508 6.772 1.00 0.31 H new ATOM 0 HG21 ILE A 30 7.902 2.994 5.490 1.00 0.32 H new ATOM 0 HG22 ILE A 30 6.959 1.775 4.600 1.00 0.32 H new ATOM 0 HG23 ILE A 30 6.440 3.477 4.596 1.00 0.32 H new ATOM 0 HD11 ILE A 30 5.386 4.471 9.207 1.00 0.28 H new ATOM 0 HD12 ILE A 30 4.290 3.276 8.473 1.00 0.28 H new ATOM 0 HD13 ILE A 30 5.809 2.742 9.231 1.00 0.28 H new ATOM 432 N LEU A 31 4.067 1.574 3.745 1.00 0.18 N ATOM 433 CA LEU A 31 3.977 0.813 2.509 1.00 0.25 C ATOM 434 C LEU A 31 4.990 1.316 1.496 1.00 0.17 C ATOM 435 O LEU A 31 5.329 2.499 1.480 1.00 0.17 O ATOM 436 CB LEU A 31 2.572 0.932 1.912 1.00 0.40 C ATOM 437 CG LEU A 31 1.489 0.028 2.509 1.00 0.30 C ATOM 438 CD1 LEU A 31 1.782 -1.420 2.181 1.00 0.54 C ATOM 439 CD2 LEU A 31 1.352 0.224 4.013 1.00 0.38 C ATOM 0 H LEU A 31 3.649 2.503 3.695 1.00 0.18 H new ATOM 0 HA LEU A 31 4.188 -0.231 2.741 1.00 0.25 H new ATOM 0 HB2 LEU A 31 2.246 1.967 2.015 1.00 0.40 H new ATOM 0 HB3 LEU A 31 2.638 0.724 0.844 1.00 0.40 H new ATOM 0 HG LEU A 31 0.536 0.308 2.061 1.00 0.30 H new ATOM 0 HD11 LEU A 31 1.006 -2.054 2.610 1.00 0.54 H new ATOM 0 HD12 LEU A 31 1.801 -1.551 1.099 1.00 0.54 H new ATOM 0 HD13 LEU A 31 2.750 -1.699 2.597 1.00 0.54 H new ATOM 0 HD21 LEU A 31 0.574 -0.436 4.396 1.00 0.38 H new ATOM 0 HD22 LEU A 31 2.299 -0.012 4.498 1.00 0.38 H new ATOM 0 HD23 LEU A 31 1.085 1.260 4.222 1.00 0.38 H new ATOM 450 N THR A 32 5.472 0.418 0.661 1.00 0.18 N ATOM 451 CA THR A 32 6.340 0.791 -0.441 1.00 0.17 C ATOM 452 C THR A 32 5.552 0.824 -1.744 1.00 0.15 C ATOM 453 O THR A 32 4.903 -0.157 -2.102 1.00 0.23 O ATOM 454 CB THR A 32 7.505 -0.196 -0.602 1.00 0.24 C ATOM 455 OG1 THR A 32 8.181 -0.371 0.647 1.00 0.37 O ATOM 456 CG2 THR A 32 8.482 0.306 -1.651 1.00 0.27 C ATOM 0 H THR A 32 5.277 -0.581 0.724 1.00 0.18 H new ATOM 0 HA THR A 32 6.741 1.779 -0.215 1.00 0.17 H new ATOM 0 HB THR A 32 7.103 -1.156 -0.926 1.00 0.24 H new ATOM 0 HG1 THR A 32 7.846 0.284 1.295 1.00 0.37 H new ATOM 0 HG21 THR A 32 9.302 -0.404 -1.754 1.00 0.27 H new ATOM 0 HG22 THR A 32 7.969 0.408 -2.607 1.00 0.27 H new ATOM 0 HG23 THR A 32 8.877 1.275 -1.346 1.00 0.27 H new ATOM 464 N LEU A 33 5.604 1.944 -2.451 1.00 0.15 N ATOM 465 CA LEU A 33 4.907 2.060 -3.721 1.00 0.17 C ATOM 466 C LEU A 33 5.609 1.274 -4.812 1.00 0.18 C ATOM 467 O LEU A 33 6.787 1.485 -5.092 1.00 0.26 O ATOM 468 CB LEU A 33 4.772 3.517 -4.144 1.00 0.22 C ATOM 469 CG LEU A 33 3.507 4.211 -3.662 1.00 0.16 C ATOM 470 CD1 LEU A 33 3.533 5.673 -4.063 1.00 0.23 C ATOM 471 CD2 LEU A 33 2.274 3.526 -4.234 1.00 0.23 C ATOM 0 H LEU A 33 6.118 2.779 -2.168 1.00 0.15 H new ATOM 0 HA LEU A 33 3.911 1.642 -3.577 1.00 0.17 H new ATOM 0 HB2 LEU A 33 5.635 4.069 -3.773 1.00 0.22 H new ATOM 0 HB3 LEU A 33 4.805 3.568 -5.232 1.00 0.22 H new ATOM 0 HG LEU A 33 3.463 4.145 -2.575 1.00 0.16 H new ATOM 0 HD11 LEU A 33 2.624 6.162 -3.714 1.00 0.23 H new ATOM 0 HD12 LEU A 33 4.401 6.158 -3.615 1.00 0.23 H new ATOM 0 HD13 LEU A 33 3.593 5.752 -5.148 1.00 0.23 H new ATOM 0 HD21 LEU A 33 1.378 4.035 -3.879 1.00 0.23 H new ATOM 0 HD22 LEU A 33 2.307 3.566 -5.323 1.00 0.23 H new ATOM 0 HD23 LEU A 33 2.253 2.485 -3.910 1.00 0.23 H new ATOM 482 N LEU A 34 4.873 0.360 -5.413 1.00 0.17 N ATOM 483 CA LEU A 34 5.384 -0.436 -6.512 1.00 0.18 C ATOM 484 C LEU A 34 4.847 0.113 -7.829 1.00 0.21 C ATOM 485 O LEU A 34 5.577 0.241 -8.810 1.00 0.27 O ATOM 486 CB LEU A 34 4.978 -1.901 -6.329 1.00 0.18 C ATOM 487 CG LEU A 34 5.305 -2.499 -4.955 1.00 0.18 C ATOM 488 CD1 LEU A 34 4.799 -3.932 -4.859 1.00 0.20 C ATOM 489 CD2 LEU A 34 6.802 -2.431 -4.676 1.00 0.20 C ATOM 0 H LEU A 34 3.909 0.149 -5.155 1.00 0.17 H new ATOM 0 HA LEU A 34 6.473 -0.382 -6.527 1.00 0.18 H new ATOM 0 HB2 LEU A 34 3.905 -1.989 -6.500 1.00 0.18 H new ATOM 0 HB3 LEU A 34 5.473 -2.498 -7.095 1.00 0.18 H new ATOM 0 HG LEU A 34 4.795 -1.907 -4.195 1.00 0.18 H new ATOM 0 HD11 LEU A 34 5.041 -4.338 -3.877 1.00 0.20 H new ATOM 0 HD12 LEU A 34 3.718 -3.947 -5.002 1.00 0.20 H new ATOM 0 HD13 LEU A 34 5.275 -4.538 -5.630 1.00 0.20 H new ATOM 0 HD21 LEU A 34 7.009 -2.861 -3.696 1.00 0.20 H new ATOM 0 HD22 LEU A 34 7.340 -2.992 -5.440 1.00 0.20 H new ATOM 0 HD23 LEU A 34 7.128 -1.391 -4.692 1.00 0.20 H new ATOM 500 N ASN A 35 3.564 0.454 -7.829 1.00 0.24 N ATOM 501 CA ASN A 35 2.925 1.081 -8.981 1.00 0.27 C ATOM 502 C ASN A 35 1.790 1.977 -8.504 1.00 0.22 C ATOM 503 O ASN A 35 0.993 1.573 -7.659 1.00 0.25 O ATOM 504 CB ASN A 35 2.385 0.024 -9.948 1.00 0.35 C ATOM 505 CG ASN A 35 1.802 0.633 -11.211 1.00 0.41 C ATOM 506 OD1 ASN A 35 0.627 0.994 -11.255 1.00 0.53 O ATOM 507 ND2 ASN A 35 2.618 0.746 -12.250 1.00 0.82 N ATOM 0 H ASN A 35 2.940 0.305 -7.036 1.00 0.24 H new ATOM 0 HA ASN A 35 3.667 1.679 -9.511 1.00 0.27 H new ATOM 0 HB2 ASN A 35 3.189 -0.662 -10.217 1.00 0.35 H new ATOM 0 HB3 ASN A 35 1.618 -0.565 -9.445 1.00 0.35 H new ATOM 0 HD21 ASN A 35 2.277 1.144 -13.125 1.00 0.82 H new ATOM 0 HD22 ASN A 35 3.586 0.435 -12.174 1.00 0.82 H new ATOM 513 N SER A 36 1.722 3.184 -9.040 1.00 0.23 N ATOM 514 CA SER A 36 0.733 4.155 -8.609 1.00 0.22 C ATOM 515 C SER A 36 0.188 4.942 -9.801 1.00 0.26 C ATOM 516 O SER A 36 -0.161 6.117 -9.679 1.00 0.31 O ATOM 517 CB SER A 36 1.371 5.096 -7.586 1.00 0.29 C ATOM 518 OG SER A 36 2.642 5.543 -8.027 1.00 0.64 O ATOM 0 H SER A 36 2.344 3.515 -9.778 1.00 0.23 H new ATOM 0 HA SER A 36 -0.106 3.634 -8.148 1.00 0.22 H new ATOM 0 HB2 SER A 36 0.718 5.953 -7.419 1.00 0.29 H new ATOM 0 HB3 SER A 36 1.474 4.583 -6.630 1.00 0.29 H new ATOM 0 HG SER A 36 3.028 6.144 -7.356 1.00 0.64 H new ATOM 523 N THR A 37 0.097 4.281 -10.953 1.00 0.28 N ATOM 524 CA THR A 37 -0.427 4.925 -12.152 1.00 0.35 C ATOM 525 C THR A 37 -1.957 4.929 -12.122 1.00 0.30 C ATOM 526 O THR A 37 -2.613 5.552 -12.955 1.00 0.36 O ATOM 527 CB THR A 37 0.074 4.234 -13.444 1.00 0.44 C ATOM 528 OG1 THR A 37 -0.124 5.093 -14.576 1.00 0.54 O ATOM 529 CG2 THR A 37 -0.646 2.913 -13.689 1.00 0.46 C ATOM 0 H THR A 37 0.377 3.308 -11.080 1.00 0.28 H new ATOM 0 HA THR A 37 -0.060 5.951 -12.161 1.00 0.35 H new ATOM 0 HB THR A 37 1.137 4.031 -13.313 1.00 0.44 H new ATOM 0 HG1 THR A 37 -0.975 5.569 -14.481 1.00 0.54 H new ATOM 0 HG21 THR A 37 -0.268 2.457 -14.604 1.00 0.46 H new ATOM 0 HG22 THR A 37 -0.469 2.241 -12.849 1.00 0.46 H new ATOM 0 HG23 THR A 37 -1.716 3.095 -13.789 1.00 0.46 H new ATOM 537 N ASN A 38 -2.514 4.231 -11.144 1.00 0.25 N ATOM 538 CA ASN A 38 -3.955 4.157 -10.969 1.00 0.25 C ATOM 539 C ASN A 38 -4.374 5.196 -9.932 1.00 0.27 C ATOM 540 O ASN A 38 -3.650 5.444 -8.972 1.00 0.39 O ATOM 541 CB ASN A 38 -4.341 2.739 -10.521 1.00 0.30 C ATOM 542 CG ASN A 38 -5.841 2.463 -10.522 1.00 0.28 C ATOM 543 OD1 ASN A 38 -6.660 3.353 -10.300 1.00 0.34 O ATOM 544 ND2 ASN A 38 -6.213 1.210 -10.747 1.00 0.32 N ATOM 0 H ASN A 38 -1.982 3.702 -10.453 1.00 0.25 H new ATOM 0 HA ASN A 38 -4.469 4.368 -11.907 1.00 0.25 H new ATOM 0 HB2 ASN A 38 -3.851 2.018 -11.176 1.00 0.30 H new ATOM 0 HB3 ASN A 38 -3.954 2.571 -9.516 1.00 0.30 H new ATOM 0 HD21 ASN A 38 -7.202 0.962 -10.739 1.00 0.32 H new ATOM 0 HD22 ASN A 38 -5.510 0.494 -10.928 1.00 0.32 H new ATOM 550 N LYS A 39 -5.524 5.816 -10.131 1.00 0.26 N ATOM 551 CA LYS A 39 -5.968 6.882 -9.234 1.00 0.32 C ATOM 552 C LYS A 39 -6.814 6.346 -8.081 1.00 0.29 C ATOM 553 O LYS A 39 -7.144 7.086 -7.155 1.00 0.38 O ATOM 554 CB LYS A 39 -6.749 7.976 -9.985 1.00 0.47 C ATOM 555 CG LYS A 39 -7.941 7.479 -10.795 1.00 1.09 C ATOM 556 CD LYS A 39 -9.129 8.421 -10.681 1.00 1.58 C ATOM 557 CE LYS A 39 -9.724 8.393 -9.279 1.00 2.48 C ATOM 558 NZ LYS A 39 -10.958 9.214 -9.174 1.00 3.29 N ATOM 0 H LYS A 39 -6.165 5.607 -10.896 1.00 0.26 H new ATOM 0 HA LYS A 39 -5.062 7.324 -8.820 1.00 0.32 H new ATOM 0 HB2 LYS A 39 -7.102 8.710 -9.261 1.00 0.47 H new ATOM 0 HB3 LYS A 39 -6.064 8.494 -10.656 1.00 0.47 H new ATOM 0 HG2 LYS A 39 -7.654 7.380 -11.842 1.00 1.09 H new ATOM 0 HG3 LYS A 39 -8.229 6.487 -10.448 1.00 1.09 H new ATOM 0 HD2 LYS A 39 -8.816 9.436 -10.925 1.00 1.58 H new ATOM 0 HD3 LYS A 39 -9.891 8.139 -11.408 1.00 1.58 H new ATOM 0 HE2 LYS A 39 -9.951 7.363 -9.003 1.00 2.48 H new ATOM 0 HE3 LYS A 39 -8.985 8.758 -8.566 1.00 2.48 H new ATOM 0 HZ1 LYS A 39 -11.326 9.164 -8.203 1.00 3.29 H new ATOM 0 HZ2 LYS A 39 -10.738 10.203 -9.411 1.00 3.29 H new ATOM 0 HZ3 LYS A 39 -11.674 8.851 -9.835 1.00 3.29 H new ATOM 568 N ASP A 40 -7.162 5.068 -8.124 1.00 0.25 N ATOM 569 CA ASP A 40 -8.004 4.483 -7.084 1.00 0.26 C ATOM 570 C ASP A 40 -7.259 3.401 -6.315 1.00 0.19 C ATOM 571 O ASP A 40 -7.457 3.231 -5.112 1.00 0.21 O ATOM 572 CB ASP A 40 -9.296 3.908 -7.679 1.00 0.33 C ATOM 573 CG ASP A 40 -10.263 4.981 -8.143 1.00 0.90 C ATOM 574 OD1 ASP A 40 -10.860 5.667 -7.283 1.00 1.08 O ATOM 575 OD2 ASP A 40 -10.412 5.159 -9.370 1.00 1.47 O ATOM 0 H ASP A 40 -6.879 4.420 -8.859 1.00 0.25 H new ATOM 0 HA ASP A 40 -8.265 5.282 -6.390 1.00 0.26 H new ATOM 0 HB2 ASP A 40 -9.046 3.263 -8.521 1.00 0.33 H new ATOM 0 HB3 ASP A 40 -9.786 3.283 -6.933 1.00 0.33 H new ATOM 579 N TRP A 41 -6.387 2.684 -7.006 1.00 0.15 N ATOM 580 CA TRP A 41 -5.665 1.575 -6.403 1.00 0.13 C ATOM 581 C TRP A 41 -4.165 1.739 -6.585 1.00 0.12 C ATOM 582 O TRP A 41 -3.693 2.002 -7.689 1.00 0.15 O ATOM 583 CB TRP A 41 -6.112 0.245 -7.013 1.00 0.16 C ATOM 584 CG TRP A 41 -7.547 -0.079 -6.755 1.00 0.19 C ATOM 585 CD1 TRP A 41 -8.615 0.257 -7.537 1.00 0.24 C ATOM 586 CD2 TRP A 41 -8.076 -0.795 -5.633 1.00 0.20 C ATOM 587 NE1 TRP A 41 -9.775 -0.223 -6.977 1.00 0.28 N ATOM 588 CE2 TRP A 41 -9.471 -0.872 -5.808 1.00 0.25 C ATOM 589 CE3 TRP A 41 -7.506 -1.386 -4.504 1.00 0.19 C ATOM 590 CZ2 TRP A 41 -10.304 -1.508 -4.891 1.00 0.27 C ATOM 591 CZ3 TRP A 41 -8.332 -2.019 -3.596 1.00 0.22 C ATOM 592 CH2 TRP A 41 -9.716 -2.078 -3.795 1.00 0.26 C ATOM 0 H TRP A 41 -6.162 2.851 -7.987 1.00 0.15 H new ATOM 0 HA TRP A 41 -5.892 1.574 -5.337 1.00 0.13 H new ATOM 0 HB2 TRP A 41 -5.942 0.273 -8.089 1.00 0.16 H new ATOM 0 HB3 TRP A 41 -5.490 -0.556 -6.613 1.00 0.16 H new ATOM 0 HD1 TRP A 41 -8.557 0.817 -8.459 1.00 0.24 H new ATOM 0 HE1 TRP A 41 -10.711 -0.114 -7.368 1.00 0.28 H new ATOM 0 HE3 TRP A 41 -6.439 -1.349 -4.344 1.00 0.19 H new ATOM 0 HZ2 TRP A 41 -11.373 -1.550 -5.039 1.00 0.27 H new ATOM 0 HZ3 TRP A 41 -7.902 -2.476 -2.717 1.00 0.22 H new ATOM 0 HH2 TRP A 41 -10.333 -2.584 -3.068 1.00 0.26 H new ATOM 602 N TRP A 42 -3.423 1.582 -5.504 1.00 0.10 N ATOM 603 CA TRP A 42 -1.975 1.670 -5.555 1.00 0.11 C ATOM 604 C TRP A 42 -1.356 0.330 -5.187 1.00 0.12 C ATOM 605 O TRP A 42 -1.686 -0.258 -4.156 1.00 0.17 O ATOM 606 CB TRP A 42 -1.459 2.791 -4.633 1.00 0.12 C ATOM 607 CG TRP A 42 -1.589 4.158 -5.244 1.00 0.13 C ATOM 608 CD1 TRP A 42 -2.212 4.462 -6.416 1.00 0.13 C ATOM 609 CD2 TRP A 42 -1.076 5.399 -4.735 1.00 0.16 C ATOM 610 NE1 TRP A 42 -2.118 5.804 -6.672 1.00 0.16 N ATOM 611 CE2 TRP A 42 -1.427 6.402 -5.657 1.00 0.19 C ATOM 612 CE3 TRP A 42 -0.357 5.760 -3.599 1.00 0.19 C ATOM 613 CZ2 TRP A 42 -1.081 7.737 -5.473 1.00 0.24 C ATOM 614 CZ3 TRP A 42 -0.012 7.090 -3.415 1.00 0.24 C ATOM 615 CH2 TRP A 42 -0.374 8.061 -4.351 1.00 0.26 C ATOM 0 H TRP A 42 -3.801 1.392 -4.576 1.00 0.10 H new ATOM 0 HA TRP A 42 -1.678 1.919 -6.574 1.00 0.11 H new ATOM 0 HB2 TRP A 42 -2.011 2.765 -3.694 1.00 0.12 H new ATOM 0 HB3 TRP A 42 -0.412 2.604 -4.393 1.00 0.12 H new ATOM 0 HD1 TRP A 42 -2.710 3.746 -7.053 1.00 0.13 H new ATOM 0 HE1 TRP A 42 -2.502 6.280 -7.488 1.00 0.16 H new ATOM 0 HE3 TRP A 42 -0.072 5.015 -2.871 1.00 0.19 H new ATOM 0 HZ2 TRP A 42 -1.362 8.491 -6.193 1.00 0.24 H new ATOM 0 HZ3 TRP A 42 0.544 7.379 -2.536 1.00 0.24 H new ATOM 0 HH2 TRP A 42 -0.089 9.089 -4.184 1.00 0.26 H new ATOM 625 N LYS A 43 -0.483 -0.163 -6.054 1.00 0.14 N ATOM 626 CA LYS A 43 0.209 -1.419 -5.821 1.00 0.17 C ATOM 627 C LYS A 43 1.365 -1.171 -4.871 1.00 0.13 C ATOM 628 O LYS A 43 2.273 -0.406 -5.186 1.00 0.16 O ATOM 629 CB LYS A 43 0.728 -1.987 -7.143 1.00 0.27 C ATOM 630 CG LYS A 43 1.310 -3.393 -7.036 1.00 0.29 C ATOM 631 CD LYS A 43 1.967 -3.812 -8.343 1.00 0.47 C ATOM 632 CE LYS A 43 2.384 -5.275 -8.337 1.00 0.94 C ATOM 633 NZ LYS A 43 3.214 -5.625 -7.159 1.00 1.75 N ATOM 0 H LYS A 43 -0.237 0.294 -6.932 1.00 0.14 H new ATOM 0 HA LYS A 43 -0.479 -2.142 -5.383 1.00 0.17 H new ATOM 0 HB2 LYS A 43 -0.088 -1.998 -7.866 1.00 0.27 H new ATOM 0 HB3 LYS A 43 1.493 -1.318 -7.537 1.00 0.27 H new ATOM 0 HG2 LYS A 43 2.042 -3.427 -6.229 1.00 0.29 H new ATOM 0 HG3 LYS A 43 0.520 -4.099 -6.779 1.00 0.29 H new ATOM 0 HD2 LYS A 43 1.275 -3.637 -9.167 1.00 0.47 H new ATOM 0 HD3 LYS A 43 2.842 -3.188 -8.524 1.00 0.47 H new ATOM 0 HE2 LYS A 43 1.493 -5.903 -8.349 1.00 0.94 H new ATOM 0 HE3 LYS A 43 2.941 -5.494 -9.248 1.00 0.94 H new ATOM 0 HZ1 LYS A 43 3.457 -6.636 -7.194 1.00 1.75 H new ATOM 0 HZ2 LYS A 43 4.086 -5.058 -7.168 1.00 1.75 H new ATOM 0 HZ3 LYS A 43 2.682 -5.427 -6.288 1.00 1.75 H new ATOM 643 N VAL A 44 1.328 -1.803 -3.713 1.00 0.13 N ATOM 644 CA VAL A 44 2.313 -1.543 -2.677 1.00 0.12 C ATOM 645 C VAL A 44 2.863 -2.831 -2.075 1.00 0.12 C ATOM 646 O VAL A 44 2.328 -3.922 -2.284 1.00 0.16 O ATOM 647 CB VAL A 44 1.731 -0.677 -1.541 1.00 0.14 C ATOM 648 CG1 VAL A 44 1.473 0.748 -2.014 1.00 0.20 C ATOM 649 CG2 VAL A 44 0.451 -1.301 -1.010 1.00 0.17 C ATOM 0 H VAL A 44 0.627 -2.501 -3.465 1.00 0.13 H new ATOM 0 HA VAL A 44 3.124 -1.003 -3.166 1.00 0.12 H new ATOM 0 HB VAL A 44 2.464 -0.635 -0.735 1.00 0.14 H new ATOM 0 HG11 VAL A 44 1.063 1.335 -1.192 1.00 0.20 H new ATOM 0 HG12 VAL A 44 2.409 1.195 -2.348 1.00 0.20 H new ATOM 0 HG13 VAL A 44 0.762 0.734 -2.840 1.00 0.20 H new ATOM 0 HG21 VAL A 44 0.049 -0.681 -0.209 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -0.280 -1.372 -1.815 1.00 0.17 H new ATOM 0 HG23 VAL A 44 0.665 -2.298 -0.625 1.00 0.17 H new ATOM 659 N GLU A 45 3.954 -2.677 -1.346 1.00 0.16 N ATOM 660 CA GLU A 45 4.598 -3.772 -0.642 1.00 0.24 C ATOM 661 C GLU A 45 4.494 -3.568 0.870 1.00 0.25 C ATOM 662 O GLU A 45 4.955 -2.550 1.395 1.00 0.27 O ATOM 663 CB GLU A 45 6.075 -3.830 -1.059 1.00 0.39 C ATOM 664 CG GLU A 45 6.910 -4.828 -0.274 1.00 0.58 C ATOM 665 CD GLU A 45 8.356 -4.851 -0.726 1.00 0.81 C ATOM 666 OE1 GLU A 45 8.654 -5.525 -1.732 1.00 0.94 O ATOM 667 OE2 GLU A 45 9.199 -4.195 -0.072 1.00 1.06 O ATOM 0 H GLU A 45 4.423 -1.779 -1.225 1.00 0.16 H new ATOM 0 HA GLU A 45 4.102 -4.708 -0.898 1.00 0.24 H new ATOM 0 HB2 GLU A 45 6.131 -4.081 -2.118 1.00 0.39 H new ATOM 0 HB3 GLU A 45 6.512 -2.838 -0.943 1.00 0.39 H new ATOM 0 HG2 GLU A 45 6.867 -4.579 0.786 1.00 0.58 H new ATOM 0 HG3 GLU A 45 6.481 -5.824 -0.385 1.00 0.58 H new ATOM 672 N VAL A 46 3.864 -4.513 1.561 1.00 0.29 N ATOM 673 CA VAL A 46 3.860 -4.517 3.023 1.00 0.36 C ATOM 674 C VAL A 46 4.726 -5.637 3.521 1.00 0.47 C ATOM 675 O VAL A 46 4.328 -6.785 3.400 1.00 0.62 O ATOM 676 CB VAL A 46 2.473 -4.741 3.654 1.00 0.39 C ATOM 677 CG1 VAL A 46 2.109 -3.592 4.573 1.00 0.42 C ATOM 678 CG2 VAL A 46 1.419 -4.977 2.595 1.00 0.40 C ATOM 0 H VAL A 46 3.351 -5.285 1.135 1.00 0.29 H new ATOM 0 HA VAL A 46 4.217 -3.528 3.311 1.00 0.36 H new ATOM 0 HB VAL A 46 2.517 -5.644 4.262 1.00 0.39 H new ATOM 0 HG11 VAL A 46 1.126 -3.771 5.008 1.00 0.42 H new ATOM 0 HG12 VAL A 46 2.849 -3.515 5.369 1.00 0.42 H new ATOM 0 HG13 VAL A 46 2.090 -2.663 4.004 1.00 0.42 H new ATOM 0 HG21 VAL A 46 0.452 -5.132 3.073 1.00 0.40 H new ATOM 0 HG22 VAL A 46 1.364 -4.110 1.937 1.00 0.40 H new ATOM 0 HG23 VAL A 46 1.681 -5.860 2.011 1.00 0.40 H new ATOM 688 N ASN A 47 5.874 -5.284 4.088 1.00 0.64 N ATOM 689 CA ASN A 47 6.863 -6.216 4.658 1.00 0.80 C ATOM 690 C ASN A 47 7.314 -7.308 3.684 1.00 0.79 C ATOM 691 O ASN A 47 8.483 -7.374 3.306 1.00 1.08 O ATOM 692 CB ASN A 47 6.389 -6.839 5.995 1.00 0.94 C ATOM 693 CG ASN A 47 5.012 -7.490 5.983 1.00 1.34 C ATOM 694 OD1 ASN A 47 4.874 -8.667 5.653 1.00 2.23 O ATOM 695 ND2 ASN A 47 3.987 -6.742 6.364 1.00 1.20 N ATOM 0 H ASN A 47 6.160 -4.308 4.171 1.00 0.64 H new ATOM 0 HA ASN A 47 7.737 -5.598 4.863 1.00 0.80 H new ATOM 0 HB2 ASN A 47 7.119 -7.588 6.302 1.00 0.94 H new ATOM 0 HB3 ASN A 47 6.393 -6.059 6.757 1.00 0.94 H new ATOM 0 HD21 ASN A 47 3.048 -7.139 6.390 1.00 1.20 H new ATOM 0 HD22 ASN A 47 4.137 -5.769 6.631 1.00 1.20 H new ATOM 701 N ASP A 48 6.387 -8.144 3.297 1.00 0.75 N ATOM 702 CA ASP A 48 6.660 -9.308 2.445 1.00 0.75 C ATOM 703 C ASP A 48 5.572 -9.483 1.384 1.00 0.61 C ATOM 704 O ASP A 48 5.733 -10.230 0.420 1.00 0.73 O ATOM 705 CB ASP A 48 6.728 -10.571 3.315 1.00 0.89 C ATOM 706 CG ASP A 48 6.978 -11.837 2.518 1.00 1.66 C ATOM 707 OD1 ASP A 48 8.147 -12.126 2.203 1.00 2.20 O ATOM 708 OD2 ASP A 48 6.003 -12.560 2.221 1.00 2.11 O ATOM 0 H ASP A 48 5.406 -8.049 3.559 1.00 0.75 H new ATOM 0 HA ASP A 48 7.612 -9.147 1.939 1.00 0.75 H new ATOM 0 HB2 ASP A 48 7.521 -10.453 4.053 1.00 0.89 H new ATOM 0 HB3 ASP A 48 5.793 -10.675 3.865 1.00 0.89 H new ATOM 712 N ARG A 49 4.477 -8.767 1.551 1.00 0.47 N ATOM 713 CA ARG A 49 3.282 -9.000 0.758 1.00 0.43 C ATOM 714 C ARG A 49 3.141 -7.955 -0.344 1.00 0.32 C ATOM 715 O ARG A 49 3.055 -6.755 -0.071 1.00 0.35 O ATOM 716 CB ARG A 49 2.038 -8.975 1.658 1.00 0.55 C ATOM 717 CG ARG A 49 2.063 -9.977 2.816 1.00 0.70 C ATOM 718 CD ARG A 49 1.967 -11.421 2.338 1.00 0.82 C ATOM 719 NE ARG A 49 3.176 -11.873 1.648 1.00 1.03 N ATOM 720 CZ ARG A 49 3.165 -12.689 0.596 1.00 1.69 C ATOM 721 NH1 ARG A 49 2.019 -13.207 0.168 1.00 2.15 N ATOM 722 NH2 ARG A 49 4.304 -13.010 -0.003 1.00 2.06 N ATOM 0 H ARG A 49 4.389 -8.014 2.233 1.00 0.47 H new ATOM 0 HA ARG A 49 3.373 -9.981 0.292 1.00 0.43 H new ATOM 0 HB2 ARG A 49 1.923 -7.971 2.067 1.00 0.55 H new ATOM 0 HB3 ARG A 49 1.159 -9.172 1.044 1.00 0.55 H new ATOM 0 HG2 ARG A 49 2.983 -9.846 3.386 1.00 0.70 H new ATOM 0 HG3 ARG A 49 1.236 -9.766 3.493 1.00 0.70 H new ATOM 0 HD2 ARG A 49 1.778 -12.070 3.193 1.00 0.82 H new ATOM 0 HD3 ARG A 49 1.113 -11.521 1.668 1.00 0.82 H new ATOM 0 HE ARG A 49 4.078 -11.544 1.993 1.00 1.03 H new ATOM 0 HH11 ARG A 49 1.147 -12.980 0.645 1.00 2.15 H new ATOM 0 HH12 ARG A 49 2.011 -13.832 -0.638 1.00 2.15 H new ATOM 0 HH21 ARG A 49 5.186 -12.632 0.342 1.00 2.06 H new ATOM 0 HH22 ARG A 49 4.298 -13.635 -0.809 1.00 2.06 H new ATOM 733 N GLN A 50 3.145 -8.418 -1.587 1.00 0.29 N ATOM 734 CA GLN A 50 2.862 -7.563 -2.733 1.00 0.25 C ATOM 735 C GLN A 50 1.367 -7.565 -3.024 1.00 0.23 C ATOM 736 O GLN A 50 0.746 -8.628 -3.053 1.00 0.38 O ATOM 737 CB GLN A 50 3.610 -8.057 -3.969 1.00 0.36 C ATOM 738 CG GLN A 50 5.020 -7.514 -4.108 1.00 0.44 C ATOM 739 CD GLN A 50 5.948 -7.931 -2.979 1.00 0.65 C ATOM 740 OE1 GLN A 50 6.629 -8.952 -3.078 1.00 1.43 O ATOM 741 NE2 GLN A 50 5.979 -7.171 -1.895 1.00 1.40 N ATOM 0 H GLN A 50 3.343 -9.389 -1.829 1.00 0.29 H new ATOM 0 HA GLN A 50 3.192 -6.552 -2.495 1.00 0.25 H new ATOM 0 HB2 GLN A 50 3.654 -9.146 -3.941 1.00 0.36 H new ATOM 0 HB3 GLN A 50 3.040 -7.784 -4.857 1.00 0.36 H new ATOM 0 HG2 GLN A 50 5.439 -7.853 -5.055 1.00 0.44 H new ATOM 0 HG3 GLN A 50 4.979 -6.426 -4.149 1.00 0.44 H new ATOM 0 HE21 GLN A 50 5.402 -6.331 -1.844 1.00 1.40 H new ATOM 0 HE22 GLN A 50 6.579 -7.425 -1.111 1.00 1.40 H new ATOM 748 N GLY A 51 0.783 -6.396 -3.228 1.00 0.15 N ATOM 749 CA GLY A 51 -0.624 -6.339 -3.564 1.00 0.17 C ATOM 750 C GLY A 51 -1.116 -4.927 -3.767 1.00 0.18 C ATOM 751 O GLY A 51 -0.337 -3.980 -3.716 1.00 0.30 O ATOM 0 H GLY A 51 1.252 -5.492 -3.168 1.00 0.15 H new ATOM 0 HA2 GLY A 51 -0.800 -6.915 -4.472 1.00 0.17 H new ATOM 0 HA3 GLY A 51 -1.203 -6.811 -2.770 1.00 0.17 H new ATOM 755 N PHE A 52 -2.409 -4.794 -4.008 1.00 0.12 N ATOM 756 CA PHE A 52 -3.028 -3.499 -4.235 1.00 0.12 C ATOM 757 C PHE A 52 -3.769 -3.014 -2.998 1.00 0.12 C ATOM 758 O PHE A 52 -4.313 -3.811 -2.233 1.00 0.11 O ATOM 759 CB PHE A 52 -4.004 -3.578 -5.409 1.00 0.12 C ATOM 760 CG PHE A 52 -3.340 -3.653 -6.749 1.00 0.12 C ATOM 761 CD1 PHE A 52 -2.903 -4.866 -7.254 1.00 0.16 C ATOM 762 CD2 PHE A 52 -3.151 -2.507 -7.504 1.00 0.13 C ATOM 763 CE1 PHE A 52 -2.292 -4.938 -8.490 1.00 0.17 C ATOM 764 CE2 PHE A 52 -2.543 -2.570 -8.744 1.00 0.14 C ATOM 765 CZ PHE A 52 -2.109 -3.788 -9.237 1.00 0.15 C ATOM 0 H PHE A 52 -3.059 -5.579 -4.052 1.00 0.12 H new ATOM 0 HA PHE A 52 -2.233 -2.790 -4.464 1.00 0.12 H new ATOM 0 HB2 PHE A 52 -4.640 -4.454 -5.281 1.00 0.12 H new ATOM 0 HB3 PHE A 52 -4.655 -2.704 -5.386 1.00 0.12 H new ATOM 0 HD1 PHE A 52 -3.042 -5.766 -6.674 1.00 0.16 H new ATOM 0 HD2 PHE A 52 -3.482 -1.554 -7.120 1.00 0.13 H new ATOM 0 HE1 PHE A 52 -1.957 -5.891 -8.873 1.00 0.17 H new ATOM 0 HE2 PHE A 52 -2.407 -1.671 -9.327 1.00 0.14 H new ATOM 0 HZ PHE A 52 -1.628 -3.841 -10.203 1.00 0.15 H new ATOM 774 N VAL A 53 -3.768 -1.704 -2.804 1.00 0.13 N ATOM 775 CA VAL A 53 -4.529 -1.075 -1.739 1.00 0.15 C ATOM 776 C VAL A 53 -5.218 0.176 -2.267 1.00 0.14 C ATOM 777 O VAL A 53 -4.841 0.697 -3.319 1.00 0.13 O ATOM 778 CB VAL A 53 -3.637 -0.682 -0.542 1.00 0.16 C ATOM 779 CG1 VAL A 53 -2.945 -1.902 0.047 1.00 0.17 C ATOM 780 CG2 VAL A 53 -2.621 0.376 -0.959 1.00 0.16 C ATOM 0 H VAL A 53 -3.240 -1.049 -3.380 1.00 0.13 H new ATOM 0 HA VAL A 53 -5.264 -1.803 -1.394 1.00 0.15 H new ATOM 0 HB VAL A 53 -4.274 -0.257 0.234 1.00 0.16 H new ATOM 0 HG11 VAL A 53 -2.323 -1.597 0.888 1.00 0.17 H new ATOM 0 HG12 VAL A 53 -3.695 -2.615 0.390 1.00 0.17 H new ATOM 0 HG13 VAL A 53 -2.321 -2.369 -0.715 1.00 0.17 H new ATOM 0 HG21 VAL A 53 -2.000 0.642 -0.103 1.00 0.16 H new ATOM 0 HG22 VAL A 53 -1.991 -0.019 -1.756 1.00 0.16 H new ATOM 0 HG23 VAL A 53 -3.145 1.263 -1.316 1.00 0.16 H new ATOM 790 N PRO A 54 -6.243 0.661 -1.560 1.00 0.15 N ATOM 791 CA PRO A 54 -6.913 1.919 -1.900 1.00 0.13 C ATOM 792 C PRO A 54 -5.963 3.108 -1.789 1.00 0.12 C ATOM 793 O PRO A 54 -5.335 3.310 -0.749 1.00 0.12 O ATOM 794 CB PRO A 54 -8.017 2.037 -0.843 1.00 0.14 C ATOM 795 CG PRO A 54 -8.193 0.660 -0.307 1.00 0.18 C ATOM 796 CD PRO A 54 -6.843 0.021 -0.382 1.00 0.19 C ATOM 0 HA PRO A 54 -7.284 1.921 -2.925 1.00 0.13 H new ATOM 0 HB2 PRO A 54 -7.734 2.733 -0.054 1.00 0.14 H new ATOM 0 HB3 PRO A 54 -8.943 2.411 -1.281 1.00 0.14 H new ATOM 0 HG2 PRO A 54 -8.559 0.683 0.720 1.00 0.18 H new ATOM 0 HG3 PRO A 54 -8.923 0.102 -0.893 1.00 0.18 H new ATOM 0 HD2 PRO A 54 -6.258 0.205 0.519 1.00 0.19 H new ATOM 0 HD3 PRO A 54 -6.914 -1.060 -0.501 1.00 0.19 H new ATOM 801 N ALA A 55 -5.865 3.894 -2.853 1.00 0.13 N ATOM 802 CA ALA A 55 -5.003 5.073 -2.864 1.00 0.13 C ATOM 803 C ALA A 55 -5.481 6.102 -1.840 1.00 0.14 C ATOM 804 O ALA A 55 -4.690 6.876 -1.306 1.00 0.18 O ATOM 805 CB ALA A 55 -4.976 5.691 -4.251 1.00 0.15 C ATOM 0 H ALA A 55 -6.373 3.737 -3.724 1.00 0.13 H new ATOM 0 HA ALA A 55 -3.994 4.762 -2.595 1.00 0.13 H new ATOM 0 HB1 ALA A 55 -4.330 6.569 -4.246 1.00 0.15 H new ATOM 0 HB2 ALA A 55 -4.593 4.963 -4.966 1.00 0.15 H new ATOM 0 HB3 ALA A 55 -5.986 5.985 -4.538 1.00 0.15 H new ATOM 811 N ALA A 56 -6.784 6.090 -1.555 1.00 0.12 N ATOM 812 CA ALA A 56 -7.367 7.013 -0.583 1.00 0.13 C ATOM 813 C ALA A 56 -6.968 6.643 0.840 1.00 0.13 C ATOM 814 O ALA A 56 -7.120 7.441 1.768 1.00 0.20 O ATOM 815 CB ALA A 56 -8.883 7.021 -0.699 1.00 0.16 C ATOM 0 H ALA A 56 -7.454 5.452 -1.984 1.00 0.12 H new ATOM 0 HA ALA A 56 -6.982 8.008 -0.804 1.00 0.13 H new ATOM 0 HB1 ALA A 56 -9.300 7.714 0.032 1.00 0.16 H new ATOM 0 HB2 ALA A 56 -9.169 7.336 -1.702 1.00 0.16 H new ATOM 0 HB3 ALA A 56 -9.268 6.019 -0.510 1.00 0.16 H new ATOM 821 N TYR A 57 -6.446 5.436 1.000 1.00 0.10 N ATOM 822 CA TYR A 57 -6.082 4.920 2.319 1.00 0.10 C ATOM 823 C TYR A 57 -4.615 5.160 2.604 1.00 0.12 C ATOM 824 O TYR A 57 -4.107 4.801 3.668 1.00 0.15 O ATOM 825 CB TYR A 57 -6.390 3.418 2.431 1.00 0.10 C ATOM 826 CG TYR A 57 -7.838 3.108 2.737 1.00 0.10 C ATOM 827 CD1 TYR A 57 -8.865 3.604 1.945 1.00 0.12 C ATOM 828 CD2 TYR A 57 -8.176 2.327 3.836 1.00 0.12 C ATOM 829 CE1 TYR A 57 -10.186 3.334 2.239 1.00 0.16 C ATOM 830 CE2 TYR A 57 -9.493 2.055 4.139 1.00 0.15 C ATOM 831 CZ TYR A 57 -10.496 2.558 3.338 1.00 0.17 C ATOM 832 OH TYR A 57 -11.813 2.288 3.638 1.00 0.22 O ATOM 0 H TYR A 57 -6.263 4.790 0.232 1.00 0.10 H new ATOM 0 HA TYR A 57 -6.680 5.456 3.056 1.00 0.10 H new ATOM 0 HB2 TYR A 57 -6.115 2.930 1.496 1.00 0.10 H new ATOM 0 HB3 TYR A 57 -5.764 2.986 3.212 1.00 0.10 H new ATOM 0 HD1 TYR A 57 -8.626 4.211 1.084 1.00 0.12 H new ATOM 0 HD2 TYR A 57 -7.393 1.926 4.463 1.00 0.12 H new ATOM 0 HE1 TYR A 57 -10.973 3.728 1.613 1.00 0.16 H new ATOM 0 HE2 TYR A 57 -9.738 1.451 5.000 1.00 0.15 H new ATOM 0 HH TYR A 57 -11.857 1.728 4.441 1.00 0.22 H new ATOM 841 N VAL A 58 -3.947 5.794 1.666 1.00 0.15 N ATOM 842 CA VAL A 58 -2.516 5.950 1.737 1.00 0.17 C ATOM 843 C VAL A 58 -2.115 7.392 1.423 1.00 0.23 C ATOM 844 O VAL A 58 -2.842 8.111 0.734 1.00 0.30 O ATOM 845 CB VAL A 58 -1.850 4.945 0.770 1.00 0.19 C ATOM 846 CG1 VAL A 58 -1.052 5.635 -0.318 1.00 0.26 C ATOM 847 CG2 VAL A 58 -0.986 3.955 1.532 1.00 0.19 C ATOM 0 H VAL A 58 -4.378 6.211 0.841 1.00 0.15 H new ATOM 0 HA VAL A 58 -2.171 5.738 2.749 1.00 0.17 H new ATOM 0 HB VAL A 58 -2.652 4.397 0.276 1.00 0.19 H new ATOM 0 HG11 VAL A 58 -0.604 4.886 -0.971 1.00 0.26 H new ATOM 0 HG12 VAL A 58 -1.712 6.277 -0.901 1.00 0.26 H new ATOM 0 HG13 VAL A 58 -0.265 6.239 0.135 1.00 0.26 H new ATOM 0 HG21 VAL A 58 -0.527 3.257 0.831 1.00 0.19 H new ATOM 0 HG22 VAL A 58 -0.206 4.493 2.072 1.00 0.19 H new ATOM 0 HG23 VAL A 58 -1.604 3.404 2.241 1.00 0.19 H new ATOM 857 N LYS A 59 -0.986 7.825 1.968 1.00 0.23 N ATOM 858 CA LYS A 59 -0.477 9.168 1.713 1.00 0.29 C ATOM 859 C LYS A 59 1.030 9.120 1.501 1.00 0.22 C ATOM 860 O LYS A 59 1.726 8.354 2.162 1.00 0.19 O ATOM 861 CB LYS A 59 -0.813 10.098 2.887 1.00 0.40 C ATOM 862 CG LYS A 59 -0.383 11.549 2.686 1.00 0.59 C ATOM 863 CD LYS A 59 -0.490 12.340 3.978 1.00 0.75 C ATOM 864 CE LYS A 59 0.526 11.864 5.003 1.00 0.83 C ATOM 865 NZ LYS A 59 0.335 12.516 6.322 1.00 1.14 N ATOM 0 H LYS A 59 -0.404 7.265 2.591 1.00 0.23 H new ATOM 0 HA LYS A 59 -0.952 9.558 0.812 1.00 0.29 H new ATOM 0 HB2 LYS A 59 -1.889 10.071 3.059 1.00 0.40 H new ATOM 0 HB3 LYS A 59 -0.336 9.712 3.788 1.00 0.40 H new ATOM 0 HG2 LYS A 59 0.644 11.579 2.323 1.00 0.59 H new ATOM 0 HG3 LYS A 59 -1.006 12.012 1.921 1.00 0.59 H new ATOM 0 HD2 LYS A 59 -0.334 13.399 3.773 1.00 0.75 H new ATOM 0 HD3 LYS A 59 -1.496 12.240 4.386 1.00 0.75 H new ATOM 0 HE2 LYS A 59 0.445 10.783 5.118 1.00 0.83 H new ATOM 0 HE3 LYS A 59 1.532 12.071 4.639 1.00 0.83 H new ATOM 0 HZ1 LYS A 59 1.049 12.162 6.991 1.00 1.14 H new ATOM 0 HZ2 LYS A 59 0.438 13.546 6.218 1.00 1.14 H new ATOM 0 HZ3 LYS A 59 -0.616 12.297 6.683 1.00 1.14 H new ATOM 875 N LYS A 60 1.517 9.926 0.565 1.00 0.29 N ATOM 876 CA LYS A 60 2.944 10.013 0.276 1.00 0.28 C ATOM 877 C LYS A 60 3.766 10.377 1.509 1.00 0.28 C ATOM 878 O LYS A 60 3.490 11.371 2.184 1.00 0.32 O ATOM 879 CB LYS A 60 3.199 11.056 -0.811 1.00 0.35 C ATOM 880 CG LYS A 60 2.865 10.588 -2.212 1.00 0.65 C ATOM 881 CD LYS A 60 3.815 9.494 -2.666 1.00 0.52 C ATOM 882 CE LYS A 60 4.326 9.748 -4.080 1.00 1.02 C ATOM 883 NZ LYS A 60 5.192 10.955 -4.141 1.00 1.62 N ATOM 0 H LYS A 60 0.937 10.535 -0.013 1.00 0.29 H new ATOM 0 HA LYS A 60 3.257 9.025 -0.062 1.00 0.28 H new ATOM 0 HB2 LYS A 60 2.612 11.947 -0.588 1.00 0.35 H new ATOM 0 HB3 LYS A 60 4.248 11.349 -0.779 1.00 0.35 H new ATOM 0 HG2 LYS A 60 1.840 10.218 -2.240 1.00 0.65 H new ATOM 0 HG3 LYS A 60 2.919 11.430 -2.902 1.00 0.65 H new ATOM 0 HD2 LYS A 60 4.659 9.435 -1.978 1.00 0.52 H new ATOM 0 HD3 LYS A 60 3.306 8.531 -2.630 1.00 0.52 H new ATOM 0 HE2 LYS A 60 4.886 8.880 -4.426 1.00 1.02 H new ATOM 0 HE3 LYS A 60 3.480 9.872 -4.756 1.00 1.02 H new ATOM 0 HZ1 LYS A 60 5.887 10.845 -4.907 1.00 1.62 H new ATOM 0 HZ2 LYS A 60 4.605 11.794 -4.323 1.00 1.62 H new ATOM 0 HZ3 LYS A 60 5.690 11.071 -3.236 1.00 1.62 H new ATOM 893 N LEU A 61 4.767 9.556 1.797 1.00 0.32 N ATOM 894 CA LEU A 61 5.783 9.894 2.787 1.00 0.41 C ATOM 895 C LEU A 61 7.042 10.360 2.071 1.00 0.65 C ATOM 896 O LEU A 61 8.067 10.635 2.694 1.00 0.95 O ATOM 897 CB LEU A 61 6.117 8.688 3.676 1.00 0.39 C ATOM 898 CG LEU A 61 4.998 8.190 4.593 1.00 0.37 C ATOM 899 CD1 LEU A 61 5.420 6.897 5.269 1.00 0.50 C ATOM 900 CD2 LEU A 61 4.645 9.236 5.643 1.00 0.46 C ATOM 0 H LEU A 61 4.898 8.645 1.356 1.00 0.32 H new ATOM 0 HA LEU A 61 5.394 10.688 3.424 1.00 0.41 H new ATOM 0 HB2 LEU A 61 6.424 7.864 3.033 1.00 0.39 H new ATOM 0 HB3 LEU A 61 6.976 8.947 4.295 1.00 0.39 H new ATOM 0 HG LEU A 61 4.113 8.007 3.984 1.00 0.37 H new ATOM 0 HD11 LEU A 61 4.618 6.548 5.920 1.00 0.50 H new ATOM 0 HD12 LEU A 61 5.627 6.141 4.511 1.00 0.50 H new ATOM 0 HD13 LEU A 61 6.318 7.072 5.861 1.00 0.50 H new ATOM 0 HD21 LEU A 61 3.847 8.856 6.281 1.00 0.46 H new ATOM 0 HD22 LEU A 61 5.524 9.453 6.251 1.00 0.46 H new ATOM 0 HD23 LEU A 61 4.311 10.149 5.149 1.00 0.46 H new ATOM 911 N ASP A 62 6.954 10.440 0.752 1.00 0.65 N ATOM 912 CA ASP A 62 8.071 10.859 -0.070 1.00 0.91 C ATOM 913 C ASP A 62 7.572 11.742 -1.198 1.00 1.30 C ATOM 914 O ASP A 62 7.767 12.971 -1.118 1.00 1.77 O ATOM 915 CB ASP A 62 8.818 9.655 -0.641 1.00 1.59 C ATOM 916 CG ASP A 62 10.089 10.072 -1.344 1.00 2.26 C ATOM 917 OD1 ASP A 62 11.147 10.150 -0.683 1.00 2.89 O ATOM 918 OD2 ASP A 62 10.037 10.314 -2.569 1.00 2.71 O ATOM 919 OXT ASP A 62 6.946 11.212 -2.140 1.00 2.09 O ATOM 0 H ASP A 62 6.109 10.217 0.226 1.00 0.65 H new ATOM 0 HA ASP A 62 8.765 11.421 0.555 1.00 0.91 H new ATOM 0 HB2 ASP A 62 9.058 8.960 0.163 1.00 1.59 H new ATOM 0 HB3 ASP A 62 8.172 9.123 -1.340 1.00 1.59 H new TER 923 ASP A 62