USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 490 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 26 MET CE :methyl -117:sc= -4.17! (180deg=-4.11!) USER MOD Set 1.2: A 44 MET CE :methyl -156:sc= -0.135 (180deg=-0.66) USER MOD Set 1.3: A 57 ASN : amide:sc= -1.44! X(o=-5.7!,f=-6) USER MOD Set 2.1: A 46 THR OG1 : rot 132:sc= 0.792 USER MOD Set 2.2: A 50 THR OG1 : rot 151:sc= -1.1 USER MOD Set 3.1: A 3 MET CE :methyl -136:sc= -6.52! (180deg=-8.19!) USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 3.3: A 19 HIS : no HD1:sc= -2.15! C(o=-8.7!,f=-13!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.218 K(o=0.22,f=-0.54) USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.138) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.566 K(o=0.57,f=-0.62) USER MOD Single : A 16 SER OG : rot 86:sc= 1.21 USER MOD Single : A 17 LYS NZ :NH3+ 175:sc= 1.15 (180deg=0.791) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -135:sc= 1.16 (180deg=0.718) USER MOD Single : A 28 MET CE :methyl -166:sc= -5.32! (180deg=-6.03!) USER MOD Single : A 30 ASN : amide:sc= -2.35! C(o=-2.3!,f=-11!) USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00257) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= -0.0249 (180deg=-0.186) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -120:sc= -3.61! (180deg=-7.64!) USER MOD Single : A 37 ASN : amide:sc= -0.0622 X(o=-0.062,f=-0.0014) USER MOD Single : A 38 MET CE :methyl -162:sc= -0.0843 (180deg=-0.529) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 162:sc= -12.6! (180deg=-14.2!) USER MOD Single : A 55 LYS NZ :NH3+ -172:sc= 1.17 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 2 7.114 -1.704 8.412 1.00 1.46 N ATOM 20 CA ASP A 2 7.353 -2.039 9.813 1.00 1.49 C ATOM 21 C ASP A 2 6.232 -2.885 10.400 1.00 1.38 C ATOM 22 O ASP A 2 6.370 -3.454 11.482 1.00 2.02 O ATOM 23 CB ASP A 2 7.503 -0.753 10.626 1.00 1.67 C ATOM 24 CG ASP A 2 6.359 0.211 10.387 1.00 2.47 C ATOM 25 OD1 ASP A 2 5.260 -0.013 10.936 1.00 3.19 O ATOM 26 OD2 ASP A 2 6.564 1.218 9.689 1.00 2.86 O ATOM 0 HA ASP A 2 8.269 -2.627 9.861 1.00 1.49 H new ATOM 0 HB2 ASP A 2 7.553 -0.999 11.687 1.00 1.67 H new ATOM 0 HB3 ASP A 2 8.444 -0.269 10.367 1.00 1.67 H new ATOM 31 N MET A 3 5.138 -2.953 9.665 1.00 1.15 N ATOM 32 CA MET A 3 3.922 -3.661 10.088 1.00 1.05 C ATOM 33 C MET A 3 3.376 -3.162 11.438 1.00 1.07 C ATOM 34 O MET A 3 2.467 -3.766 12.009 1.00 1.14 O ATOM 35 CB MET A 3 4.185 -5.165 10.144 1.00 1.24 C ATOM 36 CG MET A 3 4.526 -5.777 8.794 1.00 1.36 C ATOM 37 SD MET A 3 3.069 -6.259 7.832 1.00 1.67 S ATOM 38 CE MET A 3 2.497 -4.684 7.208 1.00 2.13 C ATOM 0 H MET A 3 5.057 -2.517 8.746 1.00 1.15 H new ATOM 0 HA MET A 3 3.155 -3.449 9.344 1.00 1.05 H new ATOM 0 HB2 MET A 3 5.004 -5.356 10.837 1.00 1.24 H new ATOM 0 HB3 MET A 3 3.304 -5.664 10.547 1.00 1.24 H new ATOM 0 HG2 MET A 3 5.112 -5.062 8.217 1.00 1.36 H new ATOM 0 HG3 MET A 3 5.155 -6.653 8.950 1.00 1.36 H new ATOM 0 HE1 MET A 3 1.414 -4.622 7.314 1.00 2.13 H new ATOM 0 HE2 MET A 3 2.963 -3.877 7.774 1.00 2.13 H new ATOM 0 HE3 MET A 3 2.765 -4.591 6.155 1.00 2.13 H new ATOM 48 N SER A 4 3.908 -2.056 11.933 1.00 1.15 N ATOM 49 CA SER A 4 3.441 -1.468 13.180 1.00 1.28 C ATOM 50 C SER A 4 2.482 -0.321 12.878 1.00 1.07 C ATOM 51 O SER A 4 1.478 -0.118 13.568 1.00 1.18 O ATOM 52 CB SER A 4 4.632 -0.970 14.010 1.00 1.60 C ATOM 53 OG SER A 4 4.209 -0.428 15.250 1.00 2.47 O ATOM 0 H SER A 4 4.669 -1.544 11.487 1.00 1.15 H new ATOM 0 HA SER A 4 2.913 -2.226 13.759 1.00 1.28 H new ATOM 0 HB2 SER A 4 5.323 -1.794 14.188 1.00 1.60 H new ATOM 0 HB3 SER A 4 5.178 -0.212 13.448 1.00 1.60 H new ATOM 0 HG SER A 4 4.990 -0.121 15.756 1.00 2.47 H new ATOM 59 N ASN A 5 2.807 0.415 11.826 1.00 0.92 N ATOM 60 CA ASN A 5 2.012 1.551 11.380 1.00 0.84 C ATOM 61 C ASN A 5 0.791 1.096 10.590 1.00 0.63 C ATOM 62 O ASN A 5 -0.143 1.866 10.387 1.00 0.61 O ATOM 63 CB ASN A 5 2.884 2.477 10.527 1.00 1.04 C ATOM 64 CG ASN A 5 3.876 3.267 11.362 1.00 1.37 C ATOM 65 OD1 ASN A 5 3.540 3.757 12.439 1.00 1.95 O ATOM 66 ND2 ASN A 5 5.111 3.362 10.896 1.00 1.83 N ATOM 0 H ASN A 5 3.634 0.241 11.254 1.00 0.92 H new ATOM 0 HA ASN A 5 1.654 2.091 12.257 1.00 0.84 H new ATOM 0 HB2 ASN A 5 3.425 1.885 9.789 1.00 1.04 H new ATOM 0 HB3 ASN A 5 2.246 3.168 9.976 1.00 1.04 H new ATOM 0 HD21 ASN A 5 5.823 3.855 11.435 1.00 1.83 H new ATOM 0 HD22 ASN A 5 5.351 2.942 9.998 1.00 1.83 H new ATOM 73 N VAL A 6 0.799 -0.158 10.158 1.00 0.58 N ATOM 74 CA VAL A 6 -0.292 -0.709 9.356 1.00 0.45 C ATOM 75 C VAL A 6 -1.466 -1.122 10.246 1.00 0.46 C ATOM 76 O VAL A 6 -1.274 -1.500 11.402 1.00 0.57 O ATOM 77 CB VAL A 6 0.191 -1.931 8.534 1.00 0.47 C ATOM 78 CG1 VAL A 6 0.603 -3.062 9.452 1.00 1.05 C ATOM 79 CG2 VAL A 6 -0.874 -2.400 7.556 1.00 1.12 C ATOM 0 H VAL A 6 1.552 -0.818 10.350 1.00 0.58 H new ATOM 0 HA VAL A 6 -0.624 0.070 8.670 1.00 0.45 H new ATOM 0 HB VAL A 6 1.060 -1.617 7.955 1.00 0.47 H new ATOM 0 HG11 VAL A 6 0.939 -3.910 8.856 1.00 1.05 H new ATOM 0 HG12 VAL A 6 1.415 -2.729 10.098 1.00 1.05 H new ATOM 0 HG13 VAL A 6 -0.248 -3.362 10.064 1.00 1.05 H new ATOM 0 HG21 VAL A 6 -0.502 -3.258 6.996 1.00 1.12 H new ATOM 0 HG22 VAL A 6 -1.771 -2.686 8.105 1.00 1.12 H new ATOM 0 HG23 VAL A 6 -1.114 -1.592 6.864 1.00 1.12 H new ATOM 89 N VAL A 7 -2.676 -1.023 9.714 1.00 0.41 N ATOM 90 CA VAL A 7 -3.861 -1.492 10.419 1.00 0.48 C ATOM 91 C VAL A 7 -4.530 -2.636 9.673 1.00 0.44 C ATOM 92 O VAL A 7 -4.859 -3.660 10.268 1.00 0.58 O ATOM 93 CB VAL A 7 -4.897 -0.372 10.641 1.00 0.58 C ATOM 94 CG1 VAL A 7 -4.559 0.426 11.886 1.00 1.33 C ATOM 95 CG2 VAL A 7 -4.979 0.541 9.428 1.00 1.12 C ATOM 0 H VAL A 7 -2.863 -0.622 8.795 1.00 0.41 H new ATOM 0 HA VAL A 7 -3.512 -1.839 11.392 1.00 0.48 H new ATOM 0 HB VAL A 7 -5.873 -0.836 10.782 1.00 0.58 H new ATOM 0 HG11 VAL A 7 -5.301 1.212 12.027 1.00 1.33 H new ATOM 0 HG12 VAL A 7 -4.561 -0.234 12.753 1.00 1.33 H new ATOM 0 HG13 VAL A 7 -3.572 0.875 11.774 1.00 1.33 H new ATOM 0 HG21 VAL A 7 -5.717 1.322 9.610 1.00 1.12 H new ATOM 0 HG22 VAL A 7 -4.005 0.996 9.249 1.00 1.12 H new ATOM 0 HG23 VAL A 7 -5.274 -0.040 8.554 1.00 1.12 H new ATOM 105 N LYS A 8 -4.708 -2.467 8.371 1.00 0.35 N ATOM 106 CA LYS A 8 -5.425 -3.444 7.569 1.00 0.40 C ATOM 107 C LYS A 8 -4.667 -3.750 6.285 1.00 0.32 C ATOM 108 O LYS A 8 -4.214 -2.848 5.584 1.00 0.39 O ATOM 109 CB LYS A 8 -6.827 -2.919 7.248 1.00 0.57 C ATOM 110 CG LYS A 8 -7.686 -3.864 6.421 1.00 0.84 C ATOM 111 CD LYS A 8 -8.004 -5.155 7.158 1.00 0.84 C ATOM 112 CE LYS A 8 -8.949 -6.036 6.350 1.00 1.38 C ATOM 113 NZ LYS A 8 -10.313 -5.445 6.238 1.00 1.76 N ATOM 0 H LYS A 8 -4.365 -1.661 7.848 1.00 0.35 H new ATOM 0 HA LYS A 8 -5.511 -4.369 8.139 1.00 0.40 H new ATOM 0 HB2 LYS A 8 -7.343 -2.706 8.184 1.00 0.57 H new ATOM 0 HB3 LYS A 8 -6.733 -1.974 6.713 1.00 0.57 H new ATOM 0 HG2 LYS A 8 -8.616 -3.364 6.153 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -7.170 -4.098 5.490 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -7.081 -5.698 7.360 1.00 0.84 H new ATOM 0 HD3 LYS A 8 -8.455 -4.924 8.123 1.00 0.84 H new ATOM 0 HE2 LYS A 8 -8.538 -6.187 5.352 1.00 1.38 H new ATOM 0 HE3 LYS A 8 -9.018 -7.018 6.819 1.00 1.38 H new ATOM 0 HZ1 LYS A 8 -11.026 -6.185 6.400 1.00 1.76 H new ATOM 0 HZ2 LYS A 8 -10.425 -4.694 6.949 1.00 1.76 H new ATOM 0 HZ3 LYS A 8 -10.440 -5.043 5.287 1.00 1.76 H new ATOM 127 N THR A 9 -4.523 -5.023 5.996 1.00 0.33 N ATOM 128 CA THR A 9 -3.891 -5.466 4.774 1.00 0.29 C ATOM 129 C THR A 9 -4.884 -6.268 3.940 1.00 0.32 C ATOM 130 O THR A 9 -5.362 -7.319 4.370 1.00 0.47 O ATOM 131 CB THR A 9 -2.650 -6.326 5.081 1.00 0.33 C ATOM 132 OG1 THR A 9 -1.697 -5.560 5.830 1.00 0.33 O ATOM 133 CG2 THR A 9 -2.005 -6.839 3.802 1.00 0.36 C ATOM 0 H THR A 9 -4.840 -5.780 6.601 1.00 0.33 H new ATOM 0 HA THR A 9 -3.571 -4.588 4.212 1.00 0.29 H new ATOM 0 HB THR A 9 -2.972 -7.185 5.670 1.00 0.33 H new ATOM 0 HG1 THR A 9 -0.912 -6.113 6.023 1.00 0.33 H new ATOM 0 HG21 THR A 9 -1.132 -7.442 4.051 1.00 0.36 H new ATOM 0 HG22 THR A 9 -2.722 -7.448 3.252 1.00 0.36 H new ATOM 0 HG23 THR A 9 -1.698 -5.994 3.185 1.00 0.36 H new ATOM 141 N TYR A 10 -5.219 -5.758 2.761 1.00 0.26 N ATOM 142 CA TYR A 10 -6.163 -6.440 1.887 1.00 0.28 C ATOM 143 C TYR A 10 -5.427 -7.401 0.966 1.00 0.26 C ATOM 144 O TYR A 10 -4.285 -7.143 0.575 1.00 0.31 O ATOM 145 CB TYR A 10 -6.948 -5.451 1.021 1.00 0.32 C ATOM 146 CG TYR A 10 -7.548 -4.283 1.770 1.00 0.31 C ATOM 147 CD1 TYR A 10 -8.547 -4.465 2.713 1.00 0.41 C ATOM 148 CD2 TYR A 10 -7.111 -2.995 1.515 1.00 0.36 C ATOM 149 CE1 TYR A 10 -9.093 -3.386 3.387 1.00 0.42 C ATOM 150 CE2 TYR A 10 -7.646 -1.913 2.176 1.00 0.35 C ATOM 151 CZ TYR A 10 -8.637 -2.111 3.114 1.00 0.34 C ATOM 152 OH TYR A 10 -9.181 -1.030 3.772 1.00 0.35 O ATOM 0 H TYR A 10 -4.854 -4.881 2.391 1.00 0.26 H new ATOM 0 HA TYR A 10 -6.859 -6.982 2.528 1.00 0.28 H new ATOM 0 HB2 TYR A 10 -6.286 -5.065 0.246 1.00 0.32 H new ATOM 0 HB3 TYR A 10 -7.750 -5.990 0.516 1.00 0.32 H new ATOM 0 HD1 TYR A 10 -8.904 -5.462 2.925 1.00 0.41 H new ATOM 0 HD2 TYR A 10 -6.334 -2.836 0.782 1.00 0.36 H new ATOM 0 HE1 TYR A 10 -9.870 -3.540 4.121 1.00 0.42 H new ATOM 0 HE2 TYR A 10 -7.292 -0.915 1.961 1.00 0.35 H new ATOM 0 HH TYR A 10 -8.747 -0.207 3.464 1.00 0.35 H new ATOM 162 N ASP A 11 -6.080 -8.501 0.627 1.00 0.29 N ATOM 163 CA ASP A 11 -5.548 -9.420 -0.366 1.00 0.31 C ATOM 164 C ASP A 11 -6.080 -9.052 -1.736 1.00 0.29 C ATOM 165 O ASP A 11 -7.291 -9.064 -1.970 1.00 0.33 O ATOM 166 CB ASP A 11 -5.907 -10.871 -0.042 1.00 0.41 C ATOM 167 CG ASP A 11 -4.714 -11.669 0.446 1.00 1.11 C ATOM 168 OD1 ASP A 11 -3.773 -11.885 -0.344 1.00 1.55 O ATOM 169 OD2 ASP A 11 -4.709 -12.081 1.629 1.00 1.75 O ATOM 0 H ASP A 11 -6.978 -8.779 1.024 1.00 0.29 H new ATOM 0 HA ASP A 11 -4.461 -9.336 -0.355 1.00 0.31 H new ATOM 0 HB2 ASP A 11 -6.687 -10.888 0.719 1.00 0.41 H new ATOM 0 HB3 ASP A 11 -6.319 -11.347 -0.932 1.00 0.41 H new ATOM 174 N LEU A 12 -5.180 -8.715 -2.635 1.00 0.27 N ATOM 175 CA LEU A 12 -5.562 -8.319 -3.976 1.00 0.28 C ATOM 176 C LEU A 12 -5.730 -9.546 -4.864 1.00 0.31 C ATOM 177 O LEU A 12 -4.966 -10.506 -4.756 1.00 0.35 O ATOM 178 CB LEU A 12 -4.513 -7.369 -4.574 1.00 0.30 C ATOM 179 CG LEU A 12 -4.737 -5.871 -4.312 1.00 0.38 C ATOM 180 CD1 LEU A 12 -6.183 -5.489 -4.566 1.00 0.84 C ATOM 181 CD2 LEU A 12 -4.329 -5.491 -2.899 1.00 0.67 C ATOM 0 H LEU A 12 -4.175 -8.707 -2.462 1.00 0.27 H new ATOM 0 HA LEU A 12 -6.516 -7.794 -3.923 1.00 0.28 H new ATOM 0 HB2 LEU A 12 -3.535 -7.645 -4.180 1.00 0.30 H new ATOM 0 HB3 LEU A 12 -4.479 -7.528 -5.652 1.00 0.30 H new ATOM 0 HG LEU A 12 -4.105 -5.317 -5.006 1.00 0.38 H new ATOM 0 HD11 LEU A 12 -6.317 -4.424 -4.374 1.00 0.84 H new ATOM 0 HD12 LEU A 12 -6.440 -5.706 -5.603 1.00 0.84 H new ATOM 0 HD13 LEU A 12 -6.832 -6.062 -3.904 1.00 0.84 H new ATOM 0 HD21 LEU A 12 -4.500 -4.425 -2.745 1.00 0.67 H new ATOM 0 HD22 LEU A 12 -4.922 -6.060 -2.183 1.00 0.67 H new ATOM 0 HD23 LEU A 12 -3.272 -5.714 -2.753 1.00 0.67 H new ATOM 193 N GLN A 13 -6.731 -9.502 -5.742 1.00 0.39 N ATOM 194 CA GLN A 13 -6.978 -10.586 -6.700 1.00 0.48 C ATOM 195 C GLN A 13 -5.777 -10.777 -7.617 1.00 0.51 C ATOM 196 O GLN A 13 -5.585 -11.836 -8.208 1.00 0.61 O ATOM 197 CB GLN A 13 -8.210 -10.277 -7.544 1.00 0.66 C ATOM 198 CG GLN A 13 -9.518 -10.331 -6.777 1.00 0.90 C ATOM 199 CD GLN A 13 -10.690 -9.863 -7.614 1.00 0.94 C ATOM 200 OE1 GLN A 13 -10.686 -9.999 -8.839 1.00 1.77 O ATOM 201 NE2 GLN A 13 -11.696 -9.303 -6.967 1.00 1.12 N ATOM 0 H GLN A 13 -7.388 -8.725 -5.812 1.00 0.39 H new ATOM 0 HA GLN A 13 -7.145 -11.503 -6.135 1.00 0.48 H new ATOM 0 HB2 GLN A 13 -8.098 -9.284 -7.980 1.00 0.66 H new ATOM 0 HB3 GLN A 13 -8.257 -10.985 -8.371 1.00 0.66 H new ATOM 0 HG2 GLN A 13 -9.698 -11.352 -6.441 1.00 0.90 H new ATOM 0 HG3 GLN A 13 -9.440 -9.710 -5.884 1.00 0.90 H new ATOM 0 HE21 GLN A 13 -11.660 -9.209 -5.952 1.00 1.12 H new ATOM 0 HE22 GLN A 13 -12.508 -8.964 -7.482 1.00 1.12 H new ATOM 210 N ASP A 14 -4.979 -9.725 -7.716 1.00 0.54 N ATOM 211 CA ASP A 14 -3.765 -9.722 -8.519 1.00 0.71 C ATOM 212 C ASP A 14 -2.743 -10.703 -7.962 1.00 0.68 C ATOM 213 O ASP A 14 -1.879 -11.208 -8.686 1.00 0.90 O ATOM 214 CB ASP A 14 -3.189 -8.307 -8.531 1.00 0.87 C ATOM 215 CG ASP A 14 -1.817 -8.215 -9.164 1.00 1.26 C ATOM 216 OD1 ASP A 14 -1.737 -8.147 -10.408 1.00 1.84 O ATOM 217 OD2 ASP A 14 -0.811 -8.242 -8.421 1.00 1.58 O ATOM 0 H ASP A 14 -5.157 -8.842 -7.238 1.00 0.54 H new ATOM 0 HA ASP A 14 -4.004 -10.034 -9.535 1.00 0.71 H new ATOM 0 HB2 ASP A 14 -3.873 -7.650 -9.069 1.00 0.87 H new ATOM 0 HB3 ASP A 14 -3.133 -7.938 -7.507 1.00 0.87 H new ATOM 222 N GLY A 15 -2.859 -10.983 -6.676 1.00 0.51 N ATOM 223 CA GLY A 15 -1.893 -11.831 -6.016 1.00 0.60 C ATOM 224 C GLY A 15 -1.028 -11.041 -5.069 1.00 0.50 C ATOM 225 O GLY A 15 -0.292 -11.599 -4.258 1.00 0.68 O ATOM 0 H GLY A 15 -3.607 -10.637 -6.075 1.00 0.51 H new ATOM 0 HA2 GLY A 15 -2.411 -12.618 -5.468 1.00 0.60 H new ATOM 0 HA3 GLY A 15 -1.267 -12.321 -6.761 1.00 0.60 H new ATOM 229 N SER A 16 -1.114 -9.731 -5.189 1.00 0.37 N ATOM 230 CA SER A 16 -0.394 -8.828 -4.315 1.00 0.31 C ATOM 231 C SER A 16 -1.240 -8.485 -3.100 1.00 0.23 C ATOM 232 O SER A 16 -2.326 -9.031 -2.905 1.00 0.26 O ATOM 233 CB SER A 16 -0.026 -7.556 -5.071 1.00 0.41 C ATOM 234 OG SER A 16 0.646 -7.861 -6.282 1.00 0.91 O ATOM 0 H SER A 16 -1.684 -9.264 -5.894 1.00 0.37 H new ATOM 0 HA SER A 16 0.519 -9.319 -3.978 1.00 0.31 H new ATOM 0 HB2 SER A 16 -0.928 -6.983 -5.286 1.00 0.41 H new ATOM 0 HB3 SER A 16 0.610 -6.928 -4.446 1.00 0.41 H new ATOM 0 HG SER A 16 -0.012 -8.027 -6.989 1.00 0.91 H new ATOM 240 N LYS A 17 -0.738 -7.578 -2.288 1.00 0.21 N ATOM 241 CA LYS A 17 -1.457 -7.113 -1.126 1.00 0.22 C ATOM 242 C LYS A 17 -1.289 -5.613 -1.010 1.00 0.28 C ATOM 243 O LYS A 17 -0.513 -5.011 -1.749 1.00 0.52 O ATOM 244 CB LYS A 17 -0.931 -7.782 0.146 1.00 0.28 C ATOM 245 CG LYS A 17 -1.507 -9.162 0.436 1.00 0.66 C ATOM 246 CD LYS A 17 -0.927 -9.721 1.727 1.00 0.84 C ATOM 247 CE LYS A 17 -1.677 -10.952 2.221 1.00 1.06 C ATOM 248 NZ LYS A 17 -1.635 -12.080 1.253 1.00 1.30 N ATOM 0 H LYS A 17 0.177 -7.145 -2.416 1.00 0.21 H new ATOM 0 HA LYS A 17 -2.510 -7.369 -1.240 1.00 0.22 H new ATOM 0 HB2 LYS A 17 0.153 -7.866 0.072 1.00 0.28 H new ATOM 0 HB3 LYS A 17 -1.143 -7.131 0.994 1.00 0.28 H new ATOM 0 HG2 LYS A 17 -2.592 -9.100 0.515 1.00 0.66 H new ATOM 0 HG3 LYS A 17 -1.285 -9.836 -0.391 1.00 0.66 H new ATOM 0 HD2 LYS A 17 0.121 -9.977 1.569 1.00 0.84 H new ATOM 0 HD3 LYS A 17 -0.954 -8.950 2.497 1.00 0.84 H new ATOM 0 HE2 LYS A 17 -1.248 -11.277 3.169 1.00 1.06 H new ATOM 0 HE3 LYS A 17 -2.716 -10.685 2.416 1.00 1.06 H new ATOM 0 HZ1 LYS A 17 -2.087 -12.916 1.675 1.00 1.30 H new ATOM 0 HZ2 LYS A 17 -2.143 -11.812 0.386 1.00 1.30 H new ATOM 0 HZ3 LYS A 17 -0.646 -12.301 1.020 1.00 1.30 H new ATOM 262 N VAL A 18 -2.026 -5.013 -0.111 1.00 0.20 N ATOM 263 CA VAL A 18 -1.835 -3.615 0.201 1.00 0.23 C ATOM 264 C VAL A 18 -1.873 -3.424 1.710 1.00 0.21 C ATOM 265 O VAL A 18 -2.812 -3.860 2.376 1.00 0.25 O ATOM 266 CB VAL A 18 -2.888 -2.728 -0.502 1.00 0.29 C ATOM 267 CG1 VAL A 18 -4.302 -3.118 -0.113 1.00 0.31 C ATOM 268 CG2 VAL A 18 -2.633 -1.260 -0.222 1.00 0.34 C ATOM 0 H VAL A 18 -2.767 -5.470 0.421 1.00 0.20 H new ATOM 0 HA VAL A 18 -0.860 -3.303 -0.173 1.00 0.23 H new ATOM 0 HB VAL A 18 -2.789 -2.893 -1.575 1.00 0.29 H new ATOM 0 HG11 VAL A 18 -5.012 -2.471 -0.628 1.00 0.31 H new ATOM 0 HG12 VAL A 18 -4.484 -4.155 -0.396 1.00 0.31 H new ATOM 0 HG13 VAL A 18 -4.426 -3.008 0.964 1.00 0.31 H new ATOM 0 HG21 VAL A 18 -3.387 -0.657 -0.728 1.00 0.34 H new ATOM 0 HG22 VAL A 18 -2.685 -1.080 0.852 1.00 0.34 H new ATOM 0 HG23 VAL A 18 -1.644 -0.986 -0.589 1.00 0.34 H new ATOM 278 N HIS A 19 -0.834 -2.813 2.258 1.00 0.22 N ATOM 279 CA HIS A 19 -0.762 -2.619 3.695 1.00 0.22 C ATOM 280 C HIS A 19 -1.176 -1.191 4.015 1.00 0.23 C ATOM 281 O HIS A 19 -0.390 -0.267 3.852 1.00 0.31 O ATOM 282 CB HIS A 19 0.653 -2.870 4.250 1.00 0.29 C ATOM 283 CG HIS A 19 1.470 -3.921 3.538 1.00 0.28 C ATOM 284 ND1 HIS A 19 1.137 -5.263 3.487 1.00 0.36 N ATOM 285 CD2 HIS A 19 2.638 -3.804 2.868 1.00 0.32 C ATOM 286 CE1 HIS A 19 2.076 -5.922 2.812 1.00 0.39 C ATOM 287 NE2 HIS A 19 2.998 -5.056 2.428 1.00 0.39 N ATOM 0 H HIS A 19 -0.038 -2.447 1.735 1.00 0.22 H new ATOM 0 HA HIS A 19 -1.431 -3.340 4.165 1.00 0.22 H new ATOM 0 HB2 HIS A 19 1.204 -1.930 4.222 1.00 0.29 H new ATOM 0 HB3 HIS A 19 0.564 -3.156 5.298 1.00 0.29 H new ATOM 0 HD2 HIS A 19 3.190 -2.890 2.707 1.00 0.32 H new ATOM 0 HE1 HIS A 19 2.083 -6.983 2.612 1.00 0.39 H new ATOM 0 HE2 HIS A 19 3.838 -5.280 1.894 1.00 0.39 H new ATOM 296 N VAL A 20 -2.405 -1.013 4.456 1.00 0.20 N ATOM 297 CA VAL A 20 -2.939 0.318 4.718 1.00 0.27 C ATOM 298 C VAL A 20 -2.565 0.752 6.127 1.00 0.29 C ATOM 299 O VAL A 20 -2.807 0.027 7.094 1.00 0.35 O ATOM 300 CB VAL A 20 -4.470 0.344 4.553 1.00 0.35 C ATOM 301 CG1 VAL A 20 -4.943 1.744 4.227 1.00 0.57 C ATOM 302 CG2 VAL A 20 -4.909 -0.631 3.476 1.00 0.73 C ATOM 0 H VAL A 20 -3.059 -1.773 4.643 1.00 0.20 H new ATOM 0 HA VAL A 20 -2.507 1.009 3.994 1.00 0.27 H new ATOM 0 HB VAL A 20 -4.922 0.037 5.496 1.00 0.35 H new ATOM 0 HG11 VAL A 20 -6.027 1.745 4.114 1.00 0.57 H new ATOM 0 HG12 VAL A 20 -4.662 2.420 5.034 1.00 0.57 H new ATOM 0 HG13 VAL A 20 -4.481 2.077 3.298 1.00 0.57 H new ATOM 0 HG21 VAL A 20 -5.994 -0.597 3.375 1.00 0.73 H new ATOM 0 HG22 VAL A 20 -4.448 -0.357 2.527 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -4.601 -1.640 3.751 1.00 0.73 H new ATOM 312 N PHE A 21 -1.971 1.925 6.245 1.00 0.34 N ATOM 313 CA PHE A 21 -1.402 2.353 7.510 1.00 0.41 C ATOM 314 C PHE A 21 -2.288 3.376 8.206 1.00 0.50 C ATOM 315 O PHE A 21 -3.215 3.927 7.614 1.00 0.57 O ATOM 316 CB PHE A 21 -0.013 2.951 7.290 1.00 0.46 C ATOM 317 CG PHE A 21 0.899 2.104 6.444 1.00 0.42 C ATOM 318 CD1 PHE A 21 1.427 0.927 6.948 1.00 0.46 C ATOM 319 CD2 PHE A 21 1.219 2.472 5.144 1.00 0.45 C ATOM 320 CE1 PHE A 21 2.256 0.135 6.180 1.00 0.50 C ATOM 321 CE2 PHE A 21 2.047 1.681 4.372 1.00 0.49 C ATOM 322 CZ PHE A 21 2.601 0.563 4.876 1.00 0.52 C ATOM 0 H PHE A 21 -1.870 2.596 5.484 1.00 0.34 H new ATOM 0 HA PHE A 21 -1.327 1.473 8.149 1.00 0.41 H new ATOM 0 HB2 PHE A 21 -0.121 3.929 6.820 1.00 0.46 H new ATOM 0 HB3 PHE A 21 0.457 3.114 8.260 1.00 0.46 H new ATOM 0 HD1 PHE A 21 1.186 0.625 7.957 1.00 0.46 H new ATOM 0 HD2 PHE A 21 0.816 3.386 4.732 1.00 0.45 H new ATOM 0 HE1 PHE A 21 2.636 -0.798 6.569 1.00 0.50 H new ATOM 0 HE2 PHE A 21 2.253 1.963 3.350 1.00 0.49 H new ATOM 0 HZ PHE A 21 3.306 -0.005 4.288 1.00 0.52 H new ATOM 332 N LYS A 22 -1.966 3.634 9.468 1.00 0.56 N ATOM 333 CA LYS A 22 -2.655 4.641 10.273 1.00 0.69 C ATOM 334 C LYS A 22 -2.327 6.049 9.788 1.00 0.82 C ATOM 335 O LYS A 22 -2.837 7.036 10.315 1.00 1.03 O ATOM 336 CB LYS A 22 -2.235 4.505 11.736 1.00 0.78 C ATOM 337 CG LYS A 22 -2.681 3.209 12.391 1.00 0.90 C ATOM 338 CD LYS A 22 -2.070 3.041 13.776 1.00 1.14 C ATOM 339 CE LYS A 22 -0.568 2.806 13.694 1.00 1.17 C ATOM 340 NZ LYS A 22 0.071 2.779 15.037 1.00 1.77 N ATOM 0 H LYS A 22 -1.218 3.151 9.965 1.00 0.56 H new ATOM 0 HA LYS A 22 -3.728 4.479 10.174 1.00 0.69 H new ATOM 0 HB2 LYS A 22 -1.149 4.577 11.799 1.00 0.78 H new ATOM 0 HB3 LYS A 22 -2.643 5.344 12.300 1.00 0.78 H new ATOM 0 HG2 LYS A 22 -3.768 3.195 12.468 1.00 0.90 H new ATOM 0 HG3 LYS A 22 -2.395 2.366 11.762 1.00 0.90 H new ATOM 0 HD2 LYS A 22 -2.269 3.931 14.374 1.00 1.14 H new ATOM 0 HD3 LYS A 22 -2.544 2.202 14.286 1.00 1.14 H new ATOM 0 HE2 LYS A 22 -0.377 1.862 13.184 1.00 1.17 H new ATOM 0 HE3 LYS A 22 -0.111 3.592 13.092 1.00 1.17 H new ATOM 0 HZ1 LYS A 22 1.093 2.617 14.932 1.00 1.77 H new ATOM 0 HZ2 LYS A 22 -0.088 3.689 15.515 1.00 1.77 H new ATOM 0 HZ3 LYS A 22 -0.345 2.013 15.604 1.00 1.77 H new ATOM 354 N ASP A 23 -1.462 6.133 8.791 1.00 0.84 N ATOM 355 CA ASP A 23 -1.030 7.413 8.246 1.00 1.06 C ATOM 356 C ASP A 23 -2.125 8.044 7.390 1.00 1.15 C ATOM 357 O ASP A 23 -2.085 9.237 7.083 1.00 1.40 O ATOM 358 CB ASP A 23 0.244 7.216 7.419 1.00 1.14 C ATOM 359 CG ASP A 23 0.698 8.483 6.726 1.00 1.26 C ATOM 360 OD1 ASP A 23 1.189 9.401 7.416 1.00 1.41 O ATOM 361 OD2 ASP A 23 0.555 8.569 5.492 1.00 1.83 O ATOM 0 H ASP A 23 -1.041 5.322 8.338 1.00 0.84 H new ATOM 0 HA ASP A 23 -0.822 8.090 9.074 1.00 1.06 H new ATOM 0 HB2 ASP A 23 1.042 6.858 8.070 1.00 1.14 H new ATOM 0 HB3 ASP A 23 0.070 6.442 6.672 1.00 1.14 H new ATOM 366 N GLY A 24 -3.110 7.239 7.016 1.00 1.05 N ATOM 367 CA GLY A 24 -4.185 7.727 6.178 1.00 1.21 C ATOM 368 C GLY A 24 -4.003 7.312 4.735 1.00 1.09 C ATOM 369 O GLY A 24 -4.851 7.584 3.884 1.00 1.27 O ATOM 0 H GLY A 24 -3.183 6.256 7.279 1.00 1.05 H new ATOM 0 HA2 GLY A 24 -5.137 7.346 6.549 1.00 1.21 H new ATOM 0 HA3 GLY A 24 -4.230 8.814 6.241 1.00 1.21 H new ATOM 373 N LYS A 25 -2.893 6.643 4.468 1.00 0.85 N ATOM 374 CA LYS A 25 -2.586 6.167 3.134 1.00 0.76 C ATOM 375 C LYS A 25 -2.322 4.678 3.210 1.00 0.55 C ATOM 376 O LYS A 25 -2.281 4.109 4.306 1.00 0.49 O ATOM 377 CB LYS A 25 -1.354 6.876 2.555 1.00 0.92 C ATOM 378 CG LYS A 25 -1.339 8.381 2.766 1.00 1.38 C ATOM 379 CD LYS A 25 -0.236 9.043 1.953 1.00 1.95 C ATOM 380 CE LYS A 25 0.060 10.451 2.444 1.00 2.74 C ATOM 381 NZ LYS A 25 0.802 10.449 3.733 1.00 3.23 N ATOM 0 H LYS A 25 -2.185 6.417 5.167 1.00 0.85 H new ATOM 0 HA LYS A 25 -3.431 6.380 2.479 1.00 0.76 H new ATOM 0 HB2 LYS A 25 -0.459 6.449 3.007 1.00 0.92 H new ATOM 0 HB3 LYS A 25 -1.301 6.671 1.486 1.00 0.92 H new ATOM 0 HG2 LYS A 25 -2.304 8.800 2.482 1.00 1.38 H new ATOM 0 HG3 LYS A 25 -1.195 8.601 3.824 1.00 1.38 H new ATOM 0 HD2 LYS A 25 0.670 8.440 2.011 1.00 1.95 H new ATOM 0 HD3 LYS A 25 -0.529 9.078 0.904 1.00 1.95 H new ATOM 0 HE2 LYS A 25 0.643 10.982 1.691 1.00 2.74 H new ATOM 0 HE3 LYS A 25 -0.876 10.996 2.566 1.00 2.74 H new ATOM 0 HZ1 LYS A 25 0.380 11.147 4.378 1.00 3.23 H new ATOM 0 HZ2 LYS A 25 0.748 9.504 4.163 1.00 3.23 H new ATOM 0 HZ3 LYS A 25 1.798 10.695 3.561 1.00 3.23 H new ATOM 395 N MET A 26 -2.138 4.043 2.074 1.00 0.53 N ATOM 396 CA MET A 26 -1.846 2.628 2.060 1.00 0.43 C ATOM 397 C MET A 26 -0.418 2.420 1.603 1.00 0.50 C ATOM 398 O MET A 26 0.296 3.380 1.313 1.00 0.90 O ATOM 399 CB MET A 26 -2.808 1.875 1.134 1.00 0.52 C ATOM 400 CG MET A 26 -4.217 2.436 1.134 1.00 0.54 C ATOM 401 SD MET A 26 -5.433 1.318 0.415 1.00 0.84 S ATOM 402 CE MET A 26 -4.899 1.300 -1.291 1.00 1.06 C ATOM 0 H MET A 26 -2.185 4.481 1.154 1.00 0.53 H new ATOM 0 HA MET A 26 -1.974 2.234 3.068 1.00 0.43 H new ATOM 0 HB2 MET A 26 -2.416 1.902 0.117 1.00 0.52 H new ATOM 0 HB3 MET A 26 -2.843 0.828 1.435 1.00 0.52 H new ATOM 0 HG2 MET A 26 -4.508 2.667 2.159 1.00 0.54 H new ATOM 0 HG3 MET A 26 -4.226 3.375 0.581 1.00 0.54 H new ATOM 0 HE1 MET A 26 -5.685 1.714 -1.923 1.00 1.06 H new ATOM 0 HE2 MET A 26 -3.995 1.900 -1.396 1.00 1.06 H new ATOM 0 HE3 MET A 26 -4.691 0.275 -1.596 1.00 1.06 H new ATOM 412 N GLY A 27 -0.008 1.177 1.562 1.00 0.39 N ATOM 413 CA GLY A 27 1.288 0.848 1.043 1.00 0.45 C ATOM 414 C GLY A 27 1.214 -0.351 0.148 1.00 0.37 C ATOM 415 O GLY A 27 1.064 -1.487 0.612 1.00 0.42 O ATOM 0 H GLY A 27 -0.556 0.379 1.883 1.00 0.39 H new ATOM 0 HA2 GLY A 27 1.689 1.697 0.489 1.00 0.45 H new ATOM 0 HA3 GLY A 27 1.975 0.651 1.866 1.00 0.45 H new ATOM 419 N MET A 28 1.299 -0.085 -1.131 1.00 0.45 N ATOM 420 CA MET A 28 1.237 -1.116 -2.137 1.00 0.48 C ATOM 421 C MET A 28 2.537 -1.904 -2.167 1.00 0.46 C ATOM 422 O MET A 28 3.598 -1.369 -2.483 1.00 0.57 O ATOM 423 CB MET A 28 0.981 -0.469 -3.488 1.00 0.62 C ATOM 424 CG MET A 28 0.918 -1.436 -4.646 1.00 0.73 C ATOM 425 SD MET A 28 -0.741 -2.036 -5.022 1.00 0.76 S ATOM 426 CE MET A 28 -1.371 -2.612 -3.450 1.00 0.41 C ATOM 0 H MET A 28 1.414 0.857 -1.506 1.00 0.45 H new ATOM 0 HA MET A 28 0.427 -1.807 -1.903 1.00 0.48 H new ATOM 0 HB2 MET A 28 0.042 0.082 -3.440 1.00 0.62 H new ATOM 0 HB3 MET A 28 1.768 0.259 -3.682 1.00 0.62 H new ATOM 0 HG2 MET A 28 1.326 -0.950 -5.533 1.00 0.73 H new ATOM 0 HG3 MET A 28 1.559 -2.290 -4.427 1.00 0.73 H new ATOM 0 HE1 MET A 28 -2.263 -3.216 -3.615 1.00 0.41 H new ATOM 0 HE2 MET A 28 -0.612 -3.215 -2.953 1.00 0.41 H new ATOM 0 HE3 MET A 28 -1.622 -1.756 -2.823 1.00 0.41 H new ATOM 436 N GLU A 29 2.435 -3.180 -1.837 1.00 0.41 N ATOM 437 CA GLU A 29 3.587 -4.048 -1.715 1.00 0.45 C ATOM 438 C GLU A 29 3.109 -5.467 -1.902 1.00 0.50 C ATOM 439 O GLU A 29 1.993 -5.793 -1.503 1.00 0.80 O ATOM 440 CB GLU A 29 4.214 -3.893 -0.329 1.00 0.52 C ATOM 441 CG GLU A 29 5.580 -4.514 -0.169 1.00 0.90 C ATOM 442 CD GLU A 29 6.203 -4.150 1.162 1.00 1.66 C ATOM 443 OE1 GLU A 29 5.705 -4.631 2.204 1.00 2.22 O ATOM 444 OE2 GLU A 29 7.187 -3.386 1.175 1.00 2.06 O ATOM 0 H GLU A 29 1.546 -3.642 -1.646 1.00 0.41 H new ATOM 0 HA GLU A 29 4.338 -3.792 -2.462 1.00 0.45 H new ATOM 0 HB2 GLU A 29 4.286 -2.830 -0.097 1.00 0.52 H new ATOM 0 HB3 GLU A 29 3.543 -4.335 0.407 1.00 0.52 H new ATOM 0 HG2 GLU A 29 5.500 -5.598 -0.250 1.00 0.90 H new ATOM 0 HG3 GLU A 29 6.229 -4.181 -0.979 1.00 0.90 H new ATOM 451 N ASN A 30 3.916 -6.315 -2.509 1.00 0.49 N ATOM 452 CA ASN A 30 3.491 -7.683 -2.705 1.00 0.57 C ATOM 453 C ASN A 30 3.355 -8.365 -1.350 1.00 0.57 C ATOM 454 O ASN A 30 3.848 -7.858 -0.341 1.00 0.72 O ATOM 455 CB ASN A 30 4.431 -8.453 -3.644 1.00 0.74 C ATOM 456 CG ASN A 30 5.853 -8.621 -3.130 1.00 0.87 C ATOM 457 OD1 ASN A 30 6.112 -8.638 -1.929 1.00 1.56 O ATOM 458 ND2 ASN A 30 6.784 -8.782 -4.052 1.00 1.08 N ATOM 0 H ASN A 30 4.844 -6.088 -2.866 1.00 0.49 H new ATOM 0 HA ASN A 30 2.519 -7.679 -3.198 1.00 0.57 H new ATOM 0 HB2 ASN A 30 4.008 -9.440 -3.828 1.00 0.74 H new ATOM 0 HB3 ASN A 30 4.466 -7.937 -4.603 1.00 0.74 H new ATOM 0 HD21 ASN A 30 7.755 -8.926 -3.776 1.00 1.08 H new ATOM 0 HD22 ASN A 30 6.532 -8.762 -5.040 1.00 1.08 H new ATOM 465 N LYS A 31 2.678 -9.497 -1.321 1.00 0.60 N ATOM 466 CA LYS A 31 2.369 -10.166 -0.061 1.00 0.67 C ATOM 467 C LYS A 31 3.624 -10.533 0.734 1.00 0.81 C ATOM 468 O LYS A 31 3.556 -10.731 1.944 1.00 0.99 O ATOM 469 CB LYS A 31 1.488 -11.391 -0.310 1.00 0.82 C ATOM 470 CG LYS A 31 1.836 -12.179 -1.561 1.00 0.89 C ATOM 471 CD LYS A 31 3.178 -12.866 -1.452 1.00 1.58 C ATOM 472 CE LYS A 31 3.376 -13.873 -2.576 1.00 2.00 C ATOM 473 NZ LYS A 31 3.379 -13.240 -3.923 1.00 2.72 N ATOM 0 H LYS A 31 2.330 -9.976 -2.151 1.00 0.60 H new ATOM 0 HA LYS A 31 1.815 -9.458 0.555 1.00 0.67 H new ATOM 0 HB2 LYS A 31 1.559 -12.054 0.552 1.00 0.82 H new ATOM 0 HB3 LYS A 31 0.450 -11.067 -0.378 1.00 0.82 H new ATOM 0 HG2 LYS A 31 1.063 -12.925 -1.745 1.00 0.89 H new ATOM 0 HG3 LYS A 31 1.843 -11.508 -2.420 1.00 0.89 H new ATOM 0 HD2 LYS A 31 3.974 -12.122 -1.483 1.00 1.58 H new ATOM 0 HD3 LYS A 31 3.253 -13.372 -0.490 1.00 1.58 H new ATOM 0 HE2 LYS A 31 4.319 -14.399 -2.425 1.00 2.00 H new ATOM 0 HE3 LYS A 31 2.583 -14.620 -2.532 1.00 2.00 H new ATOM 0 HZ1 LYS A 31 3.551 -13.966 -4.647 1.00 2.72 H new ATOM 0 HZ2 LYS A 31 2.458 -12.789 -4.097 1.00 2.72 H new ATOM 0 HZ3 LYS A 31 4.130 -12.522 -3.967 1.00 2.72 H new ATOM 487 N PHE A 32 4.761 -10.601 0.061 1.00 0.88 N ATOM 488 CA PHE A 32 6.020 -10.897 0.731 1.00 1.15 C ATOM 489 C PHE A 32 6.568 -9.683 1.470 1.00 1.25 C ATOM 490 O PHE A 32 7.256 -9.827 2.481 1.00 1.58 O ATOM 491 CB PHE A 32 7.067 -11.396 -0.265 1.00 1.33 C ATOM 492 CG PHE A 32 6.793 -12.770 -0.794 1.00 1.42 C ATOM 493 CD1 PHE A 32 6.230 -13.735 0.022 1.00 1.57 C ATOM 494 CD2 PHE A 32 7.100 -13.095 -2.103 1.00 1.55 C ATOM 495 CE1 PHE A 32 5.978 -15.005 -0.459 1.00 1.72 C ATOM 496 CE2 PHE A 32 6.853 -14.363 -2.589 1.00 1.79 C ATOM 497 CZ PHE A 32 6.292 -15.319 -1.764 1.00 1.84 C ATOM 0 H PHE A 32 4.840 -10.456 -0.946 1.00 0.88 H new ATOM 0 HA PHE A 32 5.810 -11.680 1.459 1.00 1.15 H new ATOM 0 HB2 PHE A 32 7.120 -10.699 -1.101 1.00 1.33 H new ATOM 0 HB3 PHE A 32 8.045 -11.391 0.217 1.00 1.33 H new ATOM 0 HD1 PHE A 32 5.985 -13.493 1.046 1.00 1.57 H new ATOM 0 HD2 PHE A 32 7.537 -12.350 -2.751 1.00 1.55 H new ATOM 0 HE1 PHE A 32 5.536 -15.750 0.186 1.00 1.72 H new ATOM 0 HE2 PHE A 32 7.098 -14.607 -3.612 1.00 1.79 H new ATOM 0 HZ PHE A 32 6.100 -16.312 -2.142 1.00 1.84 H new ATOM 507 N GLY A 33 6.268 -8.486 0.975 1.00 1.02 N ATOM 508 CA GLY A 33 6.854 -7.298 1.547 1.00 1.13 C ATOM 509 C GLY A 33 8.080 -6.865 0.779 1.00 1.18 C ATOM 510 O GLY A 33 9.022 -6.299 1.341 1.00 1.33 O ATOM 0 H GLY A 33 5.633 -8.323 0.193 1.00 1.02 H new ATOM 0 HA2 GLY A 33 6.120 -6.492 1.548 1.00 1.13 H new ATOM 0 HA3 GLY A 33 7.122 -7.487 2.587 1.00 1.13 H new ATOM 514 N LYS A 34 8.069 -7.160 -0.512 1.00 1.09 N ATOM 515 CA LYS A 34 9.106 -6.708 -1.415 1.00 1.16 C ATOM 516 C LYS A 34 8.616 -5.476 -2.165 1.00 1.09 C ATOM 517 O LYS A 34 7.434 -5.382 -2.499 1.00 1.06 O ATOM 518 CB LYS A 34 9.491 -7.820 -2.398 1.00 1.21 C ATOM 519 CG LYS A 34 10.652 -8.688 -1.932 1.00 1.70 C ATOM 520 CD LYS A 34 10.327 -9.442 -0.654 1.00 1.87 C ATOM 521 CE LYS A 34 11.511 -10.276 -0.184 1.00 1.99 C ATOM 522 NZ LYS A 34 11.886 -11.317 -1.174 1.00 2.39 N ATOM 0 H LYS A 34 7.341 -7.718 -0.958 1.00 1.09 H new ATOM 0 HA LYS A 34 9.995 -6.450 -0.839 1.00 1.16 H new ATOM 0 HB2 LYS A 34 8.622 -8.456 -2.569 1.00 1.21 H new ATOM 0 HB3 LYS A 34 9.750 -7.369 -3.356 1.00 1.21 H new ATOM 0 HG2 LYS A 34 10.909 -9.400 -2.716 1.00 1.70 H new ATOM 0 HG3 LYS A 34 11.529 -8.062 -1.770 1.00 1.70 H new ATOM 0 HD2 LYS A 34 10.046 -8.734 0.126 1.00 1.87 H new ATOM 0 HD3 LYS A 34 9.467 -10.090 -0.821 1.00 1.87 H new ATOM 0 HE2 LYS A 34 12.365 -9.623 -0.003 1.00 1.99 H new ATOM 0 HE3 LYS A 34 11.266 -10.751 0.766 1.00 1.99 H new ATOM 0 HZ1 LYS A 34 12.552 -11.986 -0.738 1.00 2.39 H new ATOM 0 HZ2 LYS A 34 11.033 -11.827 -1.481 1.00 2.39 H new ATOM 0 HZ3 LYS A 34 12.336 -10.867 -1.997 1.00 2.39 H new ATOM 536 N SER A 35 9.526 -4.548 -2.427 1.00 1.24 N ATOM 537 CA SER A 35 9.176 -3.257 -2.998 1.00 1.24 C ATOM 538 C SER A 35 8.459 -3.411 -4.337 1.00 1.03 C ATOM 539 O SER A 35 9.060 -3.789 -5.347 1.00 1.11 O ATOM 540 CB SER A 35 10.434 -2.397 -3.166 1.00 1.52 C ATOM 541 OG SER A 35 10.110 -1.085 -3.602 1.00 2.05 O ATOM 0 H SER A 35 10.523 -4.669 -2.250 1.00 1.24 H new ATOM 0 HA SER A 35 8.491 -2.762 -2.310 1.00 1.24 H new ATOM 0 HB2 SER A 35 10.970 -2.345 -2.219 1.00 1.52 H new ATOM 0 HB3 SER A 35 11.104 -2.866 -3.886 1.00 1.52 H new ATOM 0 HG SER A 35 10.932 -0.560 -3.699 1.00 2.05 H new ATOM 547 N MET A 36 7.165 -3.123 -4.331 1.00 0.86 N ATOM 548 CA MET A 36 6.360 -3.140 -5.539 1.00 0.70 C ATOM 549 C MET A 36 5.811 -1.744 -5.788 1.00 0.69 C ATOM 550 O MET A 36 5.563 -0.990 -4.849 1.00 0.94 O ATOM 551 CB MET A 36 5.217 -4.156 -5.409 1.00 0.58 C ATOM 552 CG MET A 36 4.351 -4.274 -6.654 1.00 0.87 C ATOM 553 SD MET A 36 3.045 -5.512 -6.490 1.00 0.90 S ATOM 554 CE MET A 36 2.072 -4.818 -5.155 1.00 0.45 C ATOM 0 H MET A 36 6.647 -2.872 -3.489 1.00 0.86 H new ATOM 0 HA MET A 36 6.979 -3.441 -6.384 1.00 0.70 H new ATOM 0 HB2 MET A 36 5.638 -5.134 -5.178 1.00 0.58 H new ATOM 0 HB3 MET A 36 4.587 -3.873 -4.566 1.00 0.58 H new ATOM 0 HG2 MET A 36 3.901 -3.305 -6.870 1.00 0.87 H new ATOM 0 HG3 MET A 36 4.981 -4.529 -7.506 1.00 0.87 H new ATOM 0 HE1 MET A 36 2.046 -5.519 -4.321 1.00 0.45 H new ATOM 0 HE2 MET A 36 2.521 -3.880 -4.827 1.00 0.45 H new ATOM 0 HE3 MET A 36 1.056 -4.632 -5.504 1.00 0.45 H new ATOM 564 N ASN A 37 5.632 -1.399 -7.045 1.00 0.61 N ATOM 565 CA ASN A 37 5.229 -0.054 -7.410 1.00 0.63 C ATOM 566 C ASN A 37 4.022 -0.080 -8.337 1.00 0.51 C ATOM 567 O ASN A 37 3.981 -0.831 -9.312 1.00 0.64 O ATOM 568 CB ASN A 37 6.405 0.679 -8.067 1.00 0.87 C ATOM 569 CG ASN A 37 7.110 -0.171 -9.108 1.00 1.13 C ATOM 570 OD1 ASN A 37 6.774 -0.135 -10.292 1.00 1.92 O ATOM 571 ND2 ASN A 37 8.098 -0.940 -8.673 1.00 1.15 N ATOM 0 H ASN A 37 5.759 -2.032 -7.835 1.00 0.61 H new ATOM 0 HA ASN A 37 4.940 0.482 -6.506 1.00 0.63 H new ATOM 0 HB2 ASN A 37 6.043 1.595 -8.535 1.00 0.87 H new ATOM 0 HB3 ASN A 37 7.120 0.974 -7.299 1.00 0.87 H new ATOM 0 HD21 ASN A 37 8.611 -1.531 -9.328 1.00 1.15 H new ATOM 0 HD22 ASN A 37 8.346 -0.941 -7.684 1.00 1.15 H new ATOM 578 N MET A 38 3.029 0.730 -8.002 1.00 0.50 N ATOM 579 CA MET A 38 1.827 0.854 -8.810 1.00 0.52 C ATOM 580 C MET A 38 1.475 2.324 -8.988 1.00 0.58 C ATOM 581 O MET A 38 1.338 3.056 -8.006 1.00 0.63 O ATOM 582 CB MET A 38 0.653 0.101 -8.169 1.00 0.54 C ATOM 583 CG MET A 38 -0.680 0.381 -8.850 1.00 0.74 C ATOM 584 SD MET A 38 -2.050 -0.611 -8.211 1.00 0.73 S ATOM 585 CE MET A 38 -1.534 -2.256 -8.695 1.00 0.76 C ATOM 0 H MET A 38 3.034 1.316 -7.167 1.00 0.50 H new ATOM 0 HA MET A 38 2.020 0.409 -9.786 1.00 0.52 H new ATOM 0 HB2 MET A 38 0.854 -0.970 -8.203 1.00 0.54 H new ATOM 0 HB3 MET A 38 0.582 0.378 -7.117 1.00 0.54 H new ATOM 0 HG2 MET A 38 -0.923 1.437 -8.732 1.00 0.74 H new ATOM 0 HG3 MET A 38 -0.577 0.195 -9.919 1.00 0.74 H new ATOM 0 HE1 MET A 38 -2.391 -2.929 -8.667 1.00 0.76 H new ATOM 0 HE2 MET A 38 -1.128 -2.227 -9.706 1.00 0.76 H new ATOM 0 HE3 MET A 38 -0.768 -2.614 -8.007 1.00 0.76 H new ATOM 595 N PRO A 39 1.351 2.777 -10.243 1.00 0.67 N ATOM 596 CA PRO A 39 0.974 4.156 -10.554 1.00 0.79 C ATOM 597 C PRO A 39 -0.473 4.458 -10.177 1.00 0.70 C ATOM 598 O PRO A 39 -1.271 3.550 -9.924 1.00 0.79 O ATOM 599 CB PRO A 39 1.162 4.251 -12.070 1.00 0.99 C ATOM 600 CG PRO A 39 1.033 2.851 -12.557 1.00 1.06 C ATOM 601 CD PRO A 39 1.583 1.980 -11.463 1.00 0.75 C ATOM 0 HA PRO A 39 1.572 4.875 -9.995 1.00 0.79 H new ATOM 0 HB2 PRO A 39 0.410 4.898 -12.522 1.00 0.99 H new ATOM 0 HB3 PRO A 39 2.136 4.670 -12.322 1.00 0.99 H new ATOM 0 HG2 PRO A 39 -0.008 2.605 -12.766 1.00 1.06 H new ATOM 0 HG3 PRO A 39 1.586 2.708 -13.485 1.00 1.06 H new ATOM 0 HD2 PRO A 39 1.071 1.019 -11.419 1.00 0.75 H new ATOM 0 HD3 PRO A 39 2.642 1.770 -11.611 1.00 0.75 H new ATOM 609 N GLU A 40 -0.803 5.737 -10.147 1.00 0.75 N ATOM 610 CA GLU A 40 -2.127 6.173 -9.747 1.00 0.81 C ATOM 611 C GLU A 40 -3.164 5.893 -10.832 1.00 0.68 C ATOM 612 O GLU A 40 -2.926 6.135 -12.017 1.00 0.79 O ATOM 613 CB GLU A 40 -2.112 7.662 -9.393 1.00 1.09 C ATOM 614 CG GLU A 40 -1.574 8.554 -10.502 1.00 1.50 C ATOM 615 CD GLU A 40 -1.644 10.019 -10.144 1.00 2.02 C ATOM 616 OE1 GLU A 40 -2.763 10.574 -10.123 1.00 2.41 O ATOM 617 OE2 GLU A 40 -0.586 10.628 -9.881 1.00 2.58 O ATOM 0 H GLU A 40 -0.168 6.495 -10.397 1.00 0.75 H new ATOM 0 HA GLU A 40 -2.412 5.601 -8.864 1.00 0.81 H new ATOM 0 HB2 GLU A 40 -3.126 7.977 -9.146 1.00 1.09 H new ATOM 0 HB3 GLU A 40 -1.507 7.807 -8.498 1.00 1.09 H new ATOM 0 HG2 GLU A 40 -0.540 8.283 -10.714 1.00 1.50 H new ATOM 0 HG3 GLU A 40 -2.143 8.378 -11.415 1.00 1.50 H new ATOM 624 N GLY A 41 -4.309 5.363 -10.418 1.00 0.68 N ATOM 625 CA GLY A 41 -5.403 5.142 -11.349 1.00 0.66 C ATOM 626 C GLY A 41 -5.689 3.675 -11.584 1.00 0.58 C ATOM 627 O GLY A 41 -6.704 3.326 -12.188 1.00 0.76 O ATOM 0 H GLY A 41 -4.501 5.082 -9.456 1.00 0.68 H new ATOM 0 HA2 GLY A 41 -6.302 5.626 -10.967 1.00 0.66 H new ATOM 0 HA3 GLY A 41 -5.165 5.618 -12.301 1.00 0.66 H new ATOM 631 N LYS A 42 -4.794 2.818 -11.113 1.00 0.50 N ATOM 632 CA LYS A 42 -4.952 1.377 -11.264 1.00 0.47 C ATOM 633 C LYS A 42 -6.118 0.857 -10.424 1.00 0.40 C ATOM 634 O LYS A 42 -6.294 1.260 -9.269 1.00 0.43 O ATOM 635 CB LYS A 42 -3.667 0.661 -10.858 1.00 0.58 C ATOM 636 CG LYS A 42 -2.480 0.933 -11.772 1.00 0.78 C ATOM 637 CD LYS A 42 -2.557 0.126 -13.060 1.00 1.21 C ATOM 638 CE LYS A 42 -1.284 0.276 -13.878 1.00 1.43 C ATOM 639 NZ LYS A 42 -1.274 -0.605 -15.076 1.00 2.29 N ATOM 0 H LYS A 42 -3.946 3.097 -10.620 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.166 1.172 -12.313 1.00 0.47 H new ATOM 0 HB2 LYS A 42 -3.404 0.959 -9.843 1.00 0.58 H new ATOM 0 HB3 LYS A 42 -3.855 -0.412 -10.836 1.00 0.58 H new ATOM 0 HG2 LYS A 42 -2.443 1.996 -12.011 1.00 0.78 H new ATOM 0 HG3 LYS A 42 -1.555 0.692 -11.247 1.00 0.78 H new ATOM 0 HD2 LYS A 42 -2.720 -0.926 -12.824 1.00 1.21 H new ATOM 0 HD3 LYS A 42 -3.412 0.457 -13.649 1.00 1.21 H new ATOM 0 HE2 LYS A 42 -1.178 1.314 -14.193 1.00 1.43 H new ATOM 0 HE3 LYS A 42 -0.423 0.043 -13.252 1.00 1.43 H new ATOM 0 HZ1 LYS A 42 -0.387 -0.467 -15.601 1.00 2.29 H new ATOM 0 HZ2 LYS A 42 -1.349 -1.598 -14.777 1.00 2.29 H new ATOM 0 HZ3 LYS A 42 -2.080 -0.367 -15.689 1.00 2.29 H new ATOM 653 N VAL A 43 -6.907 -0.028 -11.021 1.00 0.42 N ATOM 654 CA VAL A 43 -8.030 -0.662 -10.339 1.00 0.41 C ATOM 655 C VAL A 43 -7.547 -1.832 -9.488 1.00 0.39 C ATOM 656 O VAL A 43 -6.950 -2.781 -9.998 1.00 0.54 O ATOM 657 CB VAL A 43 -9.084 -1.169 -11.347 1.00 0.46 C ATOM 658 CG1 VAL A 43 -10.267 -1.797 -10.627 1.00 0.50 C ATOM 659 CG2 VAL A 43 -9.545 -0.031 -12.247 1.00 0.51 C ATOM 0 H VAL A 43 -6.787 -0.326 -11.989 1.00 0.42 H new ATOM 0 HA VAL A 43 -8.490 0.091 -9.699 1.00 0.41 H new ATOM 0 HB VAL A 43 -8.622 -1.937 -11.967 1.00 0.46 H new ATOM 0 HG11 VAL A 43 -10.995 -2.146 -11.359 1.00 0.50 H new ATOM 0 HG12 VAL A 43 -9.923 -2.640 -10.028 1.00 0.50 H new ATOM 0 HG13 VAL A 43 -10.733 -1.056 -9.977 1.00 0.50 H new ATOM 0 HG21 VAL A 43 -10.288 -0.403 -12.952 1.00 0.51 H new ATOM 0 HG22 VAL A 43 -9.986 0.758 -11.638 1.00 0.51 H new ATOM 0 HG23 VAL A 43 -8.692 0.368 -12.795 1.00 0.51 H new ATOM 669 N MET A 44 -7.788 -1.741 -8.191 1.00 0.31 N ATOM 670 CA MET A 44 -7.440 -2.803 -7.256 1.00 0.31 C ATOM 671 C MET A 44 -8.702 -3.385 -6.647 1.00 0.29 C ATOM 672 O MET A 44 -9.412 -2.692 -5.928 1.00 0.40 O ATOM 673 CB MET A 44 -6.568 -2.263 -6.137 1.00 0.39 C ATOM 674 CG MET A 44 -5.239 -1.718 -6.603 1.00 0.49 C ATOM 675 SD MET A 44 -4.256 -1.135 -5.226 1.00 0.59 S ATOM 676 CE MET A 44 -5.220 0.260 -4.669 1.00 0.69 C ATOM 0 H MET A 44 -8.229 -0.931 -7.755 1.00 0.31 H new ATOM 0 HA MET A 44 -6.895 -3.573 -7.802 1.00 0.31 H new ATOM 0 HB2 MET A 44 -7.110 -1.474 -5.616 1.00 0.39 H new ATOM 0 HB3 MET A 44 -6.389 -3.058 -5.413 1.00 0.39 H new ATOM 0 HG2 MET A 44 -4.693 -2.494 -7.139 1.00 0.49 H new ATOM 0 HG3 MET A 44 -5.405 -0.901 -7.306 1.00 0.49 H new ATOM 0 HE1 MET A 44 -4.575 0.958 -4.136 1.00 0.69 H new ATOM 0 HE2 MET A 44 -5.665 0.761 -5.529 1.00 0.69 H new ATOM 0 HE3 MET A 44 -6.009 -0.086 -4.002 1.00 0.69 H new ATOM 686 N GLU A 45 -8.987 -4.643 -6.925 1.00 0.32 N ATOM 687 CA GLU A 45 -10.175 -5.274 -6.370 1.00 0.29 C ATOM 688 C GLU A 45 -9.766 -6.342 -5.359 1.00 0.27 C ATOM 689 O GLU A 45 -9.060 -7.298 -5.697 1.00 0.35 O ATOM 690 CB GLU A 45 -11.040 -5.861 -7.490 1.00 0.39 C ATOM 691 CG GLU A 45 -12.456 -6.197 -7.057 1.00 0.39 C ATOM 692 CD GLU A 45 -13.357 -6.537 -8.227 1.00 0.52 C ATOM 693 OE1 GLU A 45 -13.397 -7.718 -8.632 1.00 0.73 O ATOM 694 OE2 GLU A 45 -14.025 -5.622 -8.752 1.00 0.75 O ATOM 0 H GLU A 45 -8.422 -5.244 -7.524 1.00 0.32 H new ATOM 0 HA GLU A 45 -10.774 -4.526 -5.851 1.00 0.29 H new ATOM 0 HB2 GLU A 45 -11.081 -5.150 -8.315 1.00 0.39 H new ATOM 0 HB3 GLU A 45 -10.562 -6.764 -7.870 1.00 0.39 H new ATOM 0 HG2 GLU A 45 -12.431 -7.039 -6.366 1.00 0.39 H new ATOM 0 HG3 GLU A 45 -12.876 -5.351 -6.513 1.00 0.39 H new ATOM 701 N THR A 46 -10.181 -6.157 -4.109 1.00 0.22 N ATOM 702 CA THR A 46 -9.808 -7.062 -3.027 1.00 0.26 C ATOM 703 C THR A 46 -10.575 -8.379 -3.136 1.00 0.31 C ATOM 704 O THR A 46 -11.394 -8.557 -4.044 1.00 0.31 O ATOM 705 CB THR A 46 -10.070 -6.428 -1.639 1.00 0.32 C ATOM 706 OG1 THR A 46 -11.479 -6.353 -1.377 1.00 0.37 O ATOM 707 CG2 THR A 46 -9.468 -5.032 -1.561 1.00 0.33 C ATOM 0 H THR A 46 -10.779 -5.383 -3.820 1.00 0.22 H new ATOM 0 HA THR A 46 -8.740 -7.255 -3.123 1.00 0.26 H new ATOM 0 HB THR A 46 -9.598 -7.062 -0.889 1.00 0.32 H new ATOM 0 HG1 THR A 46 -11.665 -6.708 -0.483 1.00 0.37 H new ATOM 0 HG21 THR A 46 -9.664 -4.606 -0.577 1.00 0.33 H new ATOM 0 HG22 THR A 46 -8.392 -5.090 -1.723 1.00 0.33 H new ATOM 0 HG23 THR A 46 -9.917 -4.399 -2.327 1.00 0.33 H new ATOM 715 N ARG A 47 -10.327 -9.296 -2.206 1.00 0.46 N ATOM 716 CA ARG A 47 -11.011 -10.583 -2.209 1.00 0.55 C ATOM 717 C ARG A 47 -12.469 -10.417 -1.802 1.00 0.48 C ATOM 718 O ARG A 47 -13.264 -11.351 -1.891 1.00 0.53 O ATOM 719 CB ARG A 47 -10.324 -11.576 -1.271 1.00 0.82 C ATOM 720 CG ARG A 47 -8.879 -11.887 -1.635 1.00 1.00 C ATOM 721 CD ARG A 47 -8.720 -12.194 -3.115 1.00 0.98 C ATOM 722 NE ARG A 47 -9.678 -13.199 -3.581 1.00 1.56 N ATOM 723 CZ ARG A 47 -9.425 -14.086 -4.541 1.00 2.17 C ATOM 724 NH1 ARG A 47 -8.224 -14.146 -5.102 1.00 2.46 N ATOM 725 NH2 ARG A 47 -10.376 -14.927 -4.923 1.00 3.05 N ATOM 0 H ARG A 47 -9.660 -9.172 -1.444 1.00 0.46 H new ATOM 0 HA ARG A 47 -10.966 -10.977 -3.224 1.00 0.55 H new ATOM 0 HB2 ARG A 47 -10.353 -11.179 -0.256 1.00 0.82 H new ATOM 0 HB3 ARG A 47 -10.893 -12.506 -1.266 1.00 0.82 H new ATOM 0 HG2 ARG A 47 -8.248 -11.039 -1.370 1.00 1.00 H new ATOM 0 HG3 ARG A 47 -8.532 -12.738 -1.049 1.00 1.00 H new ATOM 0 HD2 ARG A 47 -8.850 -11.277 -3.690 1.00 0.98 H new ATOM 0 HD3 ARG A 47 -7.706 -12.547 -3.304 1.00 0.98 H new ATOM 0 HE ARG A 47 -10.598 -13.221 -3.142 1.00 1.56 H new ATOM 0 HH11 ARG A 47 -7.487 -13.510 -4.798 1.00 2.46 H new ATOM 0 HH12 ARG A 47 -8.038 -14.828 -5.837 1.00 2.46 H new ATOM 0 HH21 ARG A 47 -11.295 -14.892 -4.482 1.00 3.05 H new ATOM 0 HH22 ARG A 47 -10.189 -15.609 -5.658 1.00 3.05 H new ATOM 739 N ASP A 48 -12.812 -9.222 -1.346 1.00 0.45 N ATOM 740 CA ASP A 48 -14.183 -8.906 -0.989 1.00 0.50 C ATOM 741 C ASP A 48 -14.939 -8.453 -2.228 1.00 0.41 C ATOM 742 O ASP A 48 -16.166 -8.391 -2.240 1.00 0.54 O ATOM 743 CB ASP A 48 -14.228 -7.785 0.054 1.00 0.63 C ATOM 744 CG ASP A 48 -13.236 -7.976 1.178 1.00 1.33 C ATOM 745 OD1 ASP A 48 -13.599 -8.624 2.185 1.00 1.66 O ATOM 746 OD2 ASP A 48 -12.090 -7.497 1.057 1.00 2.02 O ATOM 0 H ASP A 48 -12.155 -8.453 -1.215 1.00 0.45 H new ATOM 0 HA ASP A 48 -14.644 -9.801 -0.570 1.00 0.50 H new ATOM 0 HB2 ASP A 48 -14.031 -6.832 -0.438 1.00 0.63 H new ATOM 0 HB3 ASP A 48 -15.233 -7.726 0.471 1.00 0.63 H new ATOM 751 N GLY A 49 -14.191 -8.157 -3.282 1.00 0.30 N ATOM 752 CA GLY A 49 -14.775 -7.550 -4.459 1.00 0.34 C ATOM 753 C GLY A 49 -14.783 -6.044 -4.337 1.00 0.33 C ATOM 754 O GLY A 49 -15.567 -5.356 -4.989 1.00 0.46 O ATOM 0 H GLY A 49 -13.187 -8.327 -3.342 1.00 0.30 H new ATOM 0 HA2 GLY A 49 -14.211 -7.845 -5.344 1.00 0.34 H new ATOM 0 HA3 GLY A 49 -15.793 -7.914 -4.594 1.00 0.34 H new ATOM 758 N THR A 50 -13.895 -5.537 -3.492 1.00 0.27 N ATOM 759 CA THR A 50 -13.812 -4.115 -3.214 1.00 0.30 C ATOM 760 C THR A 50 -12.869 -3.435 -4.189 1.00 0.27 C ATOM 761 O THR A 50 -11.680 -3.752 -4.231 1.00 0.27 O ATOM 762 CB THR A 50 -13.305 -3.876 -1.781 1.00 0.34 C ATOM 763 OG1 THR A 50 -14.072 -4.661 -0.858 1.00 0.41 O ATOM 764 CG2 THR A 50 -13.402 -2.404 -1.402 1.00 0.41 C ATOM 0 H THR A 50 -13.215 -6.101 -2.983 1.00 0.27 H new ATOM 0 HA THR A 50 -14.812 -3.694 -3.323 1.00 0.30 H new ATOM 0 HB THR A 50 -12.257 -4.174 -1.737 1.00 0.34 H new ATOM 0 HG1 THR A 50 -13.518 -4.887 -0.082 1.00 0.41 H new ATOM 0 HG21 THR A 50 -13.037 -2.265 -0.384 1.00 0.41 H new ATOM 0 HG22 THR A 50 -12.797 -1.811 -2.088 1.00 0.41 H new ATOM 0 HG23 THR A 50 -14.441 -2.081 -1.462 1.00 0.41 H new ATOM 772 N LYS A 51 -13.400 -2.512 -4.969 1.00 0.30 N ATOM 773 CA LYS A 51 -12.599 -1.778 -5.926 1.00 0.32 C ATOM 774 C LYS A 51 -12.013 -0.529 -5.299 1.00 0.32 C ATOM 775 O LYS A 51 -12.715 0.447 -5.035 1.00 0.41 O ATOM 776 CB LYS A 51 -13.417 -1.416 -7.157 1.00 0.41 C ATOM 777 CG LYS A 51 -13.212 -2.373 -8.316 1.00 0.58 C ATOM 778 CD LYS A 51 -14.042 -1.975 -9.518 1.00 0.63 C ATOM 779 CE LYS A 51 -15.528 -2.087 -9.219 1.00 0.91 C ATOM 780 NZ LYS A 51 -16.367 -1.731 -10.394 1.00 1.29 N ATOM 0 H LYS A 51 -14.387 -2.253 -4.957 1.00 0.30 H new ATOM 0 HA LYS A 51 -11.778 -2.425 -6.236 1.00 0.32 H new ATOM 0 HB2 LYS A 51 -14.474 -1.400 -6.891 1.00 0.41 H new ATOM 0 HB3 LYS A 51 -13.153 -0.408 -7.476 1.00 0.41 H new ATOM 0 HG2 LYS A 51 -12.157 -2.392 -8.591 1.00 0.58 H new ATOM 0 HG3 LYS A 51 -13.479 -3.383 -8.006 1.00 0.58 H new ATOM 0 HD2 LYS A 51 -13.802 -0.952 -9.806 1.00 0.63 H new ATOM 0 HD3 LYS A 51 -13.789 -2.613 -10.365 1.00 0.63 H new ATOM 0 HE2 LYS A 51 -15.758 -3.105 -8.906 1.00 0.91 H new ATOM 0 HE3 LYS A 51 -15.779 -1.433 -8.384 1.00 0.91 H new ATOM 0 HZ1 LYS A 51 -17.372 -1.822 -10.143 1.00 1.29 H new ATOM 0 HZ2 LYS A 51 -16.168 -0.750 -10.678 1.00 1.29 H new ATOM 0 HZ3 LYS A 51 -16.148 -2.371 -11.184 1.00 1.29 H new ATOM 794 N ILE A 52 -10.722 -0.586 -5.046 1.00 0.28 N ATOM 795 CA ILE A 52 -9.985 0.526 -4.492 1.00 0.30 C ATOM 796 C ILE A 52 -9.040 1.069 -5.552 1.00 0.28 C ATOM 797 O ILE A 52 -8.280 0.320 -6.162 1.00 0.34 O ATOM 798 CB ILE A 52 -9.185 0.087 -3.247 1.00 0.34 C ATOM 799 CG1 ILE A 52 -10.129 -0.529 -2.208 1.00 0.46 C ATOM 800 CG2 ILE A 52 -8.431 1.265 -2.650 1.00 0.37 C ATOM 801 CD1 ILE A 52 -9.419 -1.120 -1.010 1.00 0.44 C ATOM 0 H ILE A 52 -10.152 -1.413 -5.221 1.00 0.28 H new ATOM 0 HA ILE A 52 -10.686 1.302 -4.187 1.00 0.30 H new ATOM 0 HB ILE A 52 -8.455 -0.664 -3.549 1.00 0.34 H new ATOM 0 HG12 ILE A 52 -10.825 0.236 -1.865 1.00 0.46 H new ATOM 0 HG13 ILE A 52 -10.723 -1.308 -2.687 1.00 0.46 H new ATOM 0 HG21 ILE A 52 -7.874 0.934 -1.774 1.00 0.37 H new ATOM 0 HG22 ILE A 52 -7.739 1.666 -3.390 1.00 0.37 H new ATOM 0 HG23 ILE A 52 -9.139 2.040 -2.358 1.00 0.37 H new ATOM 0 HD11 ILE A 52 -10.154 -1.536 -0.320 1.00 0.44 H new ATOM 0 HD12 ILE A 52 -8.744 -1.909 -1.340 1.00 0.44 H new ATOM 0 HD13 ILE A 52 -8.848 -0.341 -0.505 1.00 0.44 H new ATOM 813 N ILE A 53 -9.111 2.363 -5.795 1.00 0.38 N ATOM 814 CA ILE A 53 -8.283 2.981 -6.814 1.00 0.40 C ATOM 815 C ILE A 53 -6.956 3.415 -6.203 1.00 0.43 C ATOM 816 O ILE A 53 -6.923 3.960 -5.103 1.00 0.56 O ATOM 817 CB ILE A 53 -8.983 4.200 -7.477 1.00 0.50 C ATOM 818 CG1 ILE A 53 -10.302 3.791 -8.152 1.00 0.61 C ATOM 819 CG2 ILE A 53 -8.064 4.863 -8.497 1.00 0.61 C ATOM 820 CD1 ILE A 53 -11.471 3.627 -7.198 1.00 0.85 C ATOM 0 H ILE A 53 -9.731 3.006 -5.303 1.00 0.38 H new ATOM 0 HA ILE A 53 -8.110 2.239 -7.594 1.00 0.40 H new ATOM 0 HB ILE A 53 -9.209 4.915 -6.686 1.00 0.50 H new ATOM 0 HG12 ILE A 53 -10.561 4.541 -8.899 1.00 0.61 H new ATOM 0 HG13 ILE A 53 -10.148 2.852 -8.683 1.00 0.61 H new ATOM 0 HG21 ILE A 53 -8.575 5.714 -8.948 1.00 0.61 H new ATOM 0 HG22 ILE A 53 -7.157 5.207 -8.000 1.00 0.61 H new ATOM 0 HG23 ILE A 53 -7.802 4.144 -9.273 1.00 0.61 H new ATOM 0 HD11 ILE A 53 -12.360 3.338 -7.758 1.00 0.85 H new ATOM 0 HD12 ILE A 53 -11.237 2.855 -6.465 1.00 0.85 H new ATOM 0 HD13 ILE A 53 -11.657 4.570 -6.684 1.00 0.85 H new ATOM 832 N MET A 54 -5.863 3.161 -6.914 1.00 0.45 N ATOM 833 CA MET A 54 -4.533 3.573 -6.459 1.00 0.56 C ATOM 834 C MET A 54 -4.348 5.082 -6.671 1.00 0.57 C ATOM 835 O MET A 54 -3.347 5.530 -7.214 1.00 0.87 O ATOM 836 CB MET A 54 -3.453 2.803 -7.231 1.00 0.68 C ATOM 837 CG MET A 54 -2.066 2.861 -6.598 1.00 0.74 C ATOM 838 SD MET A 54 -1.862 1.709 -5.226 1.00 0.72 S ATOM 839 CE MET A 54 -0.182 2.057 -4.747 1.00 0.88 C ATOM 0 H MET A 54 -5.868 2.672 -7.809 1.00 0.45 H new ATOM 0 HA MET A 54 -4.440 3.350 -5.396 1.00 0.56 H new ATOM 0 HB2 MET A 54 -3.758 1.760 -7.315 1.00 0.68 H new ATOM 0 HB3 MET A 54 -3.394 3.201 -8.244 1.00 0.68 H new ATOM 0 HG2 MET A 54 -1.317 2.645 -7.360 1.00 0.74 H new ATOM 0 HG3 MET A 54 -1.877 3.875 -6.244 1.00 0.74 H new ATOM 0 HE1 MET A 54 -0.005 1.678 -3.740 1.00 0.88 H new ATOM 0 HE2 MET A 54 0.503 1.572 -5.443 1.00 0.88 H new ATOM 0 HE3 MET A 54 -0.014 3.134 -4.764 1.00 0.88 H new ATOM 849 N LYS A 55 -5.333 5.854 -6.250 1.00 0.71 N ATOM 850 CA LYS A 55 -5.310 7.298 -6.408 1.00 0.78 C ATOM 851 C LYS A 55 -6.003 7.939 -5.218 1.00 1.43 C ATOM 852 O LYS A 55 -6.993 7.408 -4.711 1.00 2.27 O ATOM 853 CB LYS A 55 -6.008 7.708 -7.712 1.00 1.18 C ATOM 854 CG LYS A 55 -6.019 9.206 -7.968 1.00 1.66 C ATOM 855 CD LYS A 55 -6.916 9.560 -9.146 1.00 2.11 C ATOM 856 CE LYS A 55 -6.328 9.110 -10.474 1.00 2.40 C ATOM 857 NZ LYS A 55 -5.260 10.027 -10.956 1.00 2.84 N ATOM 0 H LYS A 55 -6.171 5.499 -5.789 1.00 0.71 H new ATOM 0 HA LYS A 55 -4.276 7.638 -6.456 1.00 0.78 H new ATOM 0 HB2 LYS A 55 -5.514 7.212 -8.547 1.00 1.18 H new ATOM 0 HB3 LYS A 55 -7.036 7.347 -7.690 1.00 1.18 H new ATOM 0 HG2 LYS A 55 -6.365 9.727 -7.075 1.00 1.66 H new ATOM 0 HG3 LYS A 55 -5.004 9.551 -8.165 1.00 1.66 H new ATOM 0 HD2 LYS A 55 -7.893 9.097 -9.008 1.00 2.11 H new ATOM 0 HD3 LYS A 55 -7.075 10.638 -9.168 1.00 2.11 H new ATOM 0 HE2 LYS A 55 -5.920 8.105 -10.367 1.00 2.40 H new ATOM 0 HE3 LYS A 55 -7.121 9.054 -11.220 1.00 2.40 H new ATOM 0 HZ1 LYS A 55 -4.983 9.760 -11.922 1.00 2.84 H new ATOM 0 HZ2 LYS A 55 -5.615 11.004 -10.955 1.00 2.84 H new ATOM 0 HZ3 LYS A 55 -4.434 9.958 -10.328 1.00 2.84 H new ATOM 871 N GLY A 56 -5.471 9.059 -4.756 1.00 1.46 N ATOM 872 CA GLY A 56 -6.039 9.734 -3.606 1.00 2.18 C ATOM 873 C GLY A 56 -5.616 9.087 -2.305 1.00 2.19 C ATOM 874 O GLY A 56 -4.738 9.592 -1.605 1.00 2.50 O ATOM 0 H GLY A 56 -4.652 9.516 -5.158 1.00 1.46 H new ATOM 0 HA2 GLY A 56 -5.729 10.779 -3.609 1.00 2.18 H new ATOM 0 HA3 GLY A 56 -7.126 9.724 -3.680 1.00 2.18 H new ATOM 878 N ASN A 57 -6.224 7.950 -1.995 1.00 2.02 N ATOM 879 CA ASN A 57 -5.902 7.211 -0.773 1.00 2.15 C ATOM 880 C ASN A 57 -4.512 6.575 -0.849 1.00 1.68 C ATOM 881 O ASN A 57 -4.022 6.020 0.135 1.00 1.87 O ATOM 882 CB ASN A 57 -6.968 6.144 -0.471 1.00 2.49 C ATOM 883 CG ASN A 57 -6.991 4.973 -1.448 1.00 2.39 C ATOM 884 OD1 ASN A 57 -7.342 3.860 -1.071 1.00 2.99 O ATOM 885 ND2 ASN A 57 -6.642 5.208 -2.702 1.00 2.01 N ATOM 0 H ASN A 57 -6.945 7.515 -2.571 1.00 2.02 H new ATOM 0 HA ASN A 57 -5.896 7.930 0.046 1.00 2.15 H new ATOM 0 HB2 ASN A 57 -6.801 5.758 0.534 1.00 2.49 H new ATOM 0 HB3 ASN A 57 -7.949 6.619 -0.471 1.00 2.49 H new ATOM 0 HD21 ASN A 57 -6.660 4.452 -3.387 1.00 2.01 H new ATOM 0 HD22 ASN A 57 -6.355 6.145 -2.984 1.00 2.01 H new ATOM 892 N GLU A 58 -3.869 6.669 -2.010 1.00 1.20 N ATOM 893 CA GLU A 58 -2.505 6.190 -2.164 1.00 0.96 C ATOM 894 C GLU A 58 -1.805 6.962 -3.258 1.00 1.36 C ATOM 895 O GLU A 58 -1.648 6.483 -4.377 1.00 2.18 O ATOM 896 CB GLU A 58 -2.432 4.690 -2.446 1.00 0.98 C ATOM 897 CG GLU A 58 -1.705 3.948 -1.343 1.00 1.73 C ATOM 898 CD GLU A 58 -1.168 2.594 -1.762 1.00 2.85 C ATOM 899 OE1 GLU A 58 -1.990 1.696 -2.053 1.00 3.54 O ATOM 900 OE2 GLU A 58 0.063 2.424 -1.801 1.00 3.43 O ATOM 0 H GLU A 58 -4.273 7.073 -2.855 1.00 1.20 H new ATOM 0 HA GLU A 58 -1.999 6.357 -1.213 1.00 0.96 H new ATOM 0 HB2 GLU A 58 -3.440 4.290 -2.551 1.00 0.98 H new ATOM 0 HB3 GLU A 58 -1.922 4.522 -3.395 1.00 0.98 H new ATOM 0 HG2 GLU A 58 -0.877 4.563 -0.990 1.00 1.73 H new ATOM 0 HG3 GLU A 58 -2.384 3.814 -0.501 1.00 1.73 H new ATOM 907 N ILE A 59 -1.433 8.188 -2.933 1.00 1.30 N ATOM 908 CA ILE A 59 -0.693 9.021 -3.863 1.00 1.88 C ATOM 909 C ILE A 59 0.787 9.006 -3.518 1.00 2.09 C ATOM 910 O ILE A 59 1.643 8.951 -4.395 1.00 2.60 O ATOM 911 CB ILE A 59 -1.203 10.488 -3.889 1.00 2.49 C ATOM 912 CG1 ILE A 59 -0.874 11.253 -2.590 1.00 2.94 C ATOM 913 CG2 ILE A 59 -2.693 10.516 -4.143 1.00 3.01 C ATOM 914 CD1 ILE A 59 -1.665 10.814 -1.371 1.00 3.35 C ATOM 0 H ILE A 59 -1.631 8.627 -2.034 1.00 1.30 H new ATOM 0 HA ILE A 59 -0.851 8.600 -4.856 1.00 1.88 H new ATOM 0 HB ILE A 59 -0.681 10.994 -4.701 1.00 2.49 H new ATOM 0 HG12 ILE A 59 0.189 11.137 -2.377 1.00 2.94 H new ATOM 0 HG13 ILE A 59 -1.051 12.315 -2.757 1.00 2.94 H new ATOM 0 HG21 ILE A 59 -3.040 11.549 -4.159 1.00 3.01 H new ATOM 0 HG22 ILE A 59 -2.907 10.046 -5.103 1.00 3.01 H new ATOM 0 HG23 ILE A 59 -3.207 9.973 -3.350 1.00 3.01 H new ATOM 0 HD11 ILE A 59 -1.364 11.409 -0.508 1.00 3.35 H new ATOM 0 HD12 ILE A 59 -2.729 10.957 -1.557 1.00 3.35 H new ATOM 0 HD13 ILE A 59 -1.470 9.760 -1.171 1.00 3.35 H new ATOM 926 N PHE A 60 1.072 9.027 -2.229 1.00 2.28 N ATOM 927 CA PHE A 60 2.436 9.032 -1.747 1.00 2.66 C ATOM 928 C PHE A 60 2.868 7.605 -1.429 1.00 1.77 C ATOM 929 O PHE A 60 4.058 7.304 -1.326 1.00 2.14 O ATOM 930 CB PHE A 60 2.522 9.935 -0.514 1.00 3.63 C ATOM 931 CG PHE A 60 3.911 10.124 0.019 1.00 3.96 C ATOM 932 CD1 PHE A 60 4.836 10.875 -0.681 1.00 4.39 C ATOM 933 CD2 PHE A 60 4.291 9.536 1.213 1.00 4.13 C ATOM 934 CE1 PHE A 60 6.117 11.040 -0.196 1.00 4.85 C ATOM 935 CE2 PHE A 60 5.570 9.697 1.702 1.00 4.56 C ATOM 936 CZ PHE A 60 6.473 10.494 1.014 1.00 4.87 C ATOM 0 H PHE A 60 0.367 9.041 -1.492 1.00 2.28 H new ATOM 0 HA PHE A 60 3.111 9.423 -2.509 1.00 2.66 H new ATOM 0 HB2 PHE A 60 2.106 10.911 -0.764 1.00 3.63 H new ATOM 0 HB3 PHE A 60 1.898 9.514 0.274 1.00 3.63 H new ATOM 0 HD1 PHE A 60 4.554 11.337 -1.616 1.00 4.39 H new ATOM 0 HD2 PHE A 60 3.578 8.945 1.768 1.00 4.13 H new ATOM 0 HE1 PHE A 60 6.842 11.600 -0.769 1.00 4.85 H new ATOM 0 HE2 PHE A 60 5.867 9.205 2.616 1.00 4.56 H new ATOM 0 HZ PHE A 60 7.452 10.685 1.428 1.00 4.87 H new ATOM 946 N ARG A 61 1.863 6.739 -1.305 1.00 1.34 N ATOM 947 CA ARG A 61 2.045 5.303 -1.082 1.00 1.41 C ATOM 948 C ARG A 61 3.088 5.004 -0.008 1.00 1.27 C ATOM 949 O ARG A 61 2.861 5.239 1.179 1.00 1.80 O ATOM 950 CB ARG A 61 2.417 4.579 -2.385 1.00 2.01 C ATOM 951 CG ARG A 61 1.418 4.762 -3.523 1.00 2.97 C ATOM 952 CD ARG A 61 1.913 5.779 -4.538 1.00 3.85 C ATOM 953 NE ARG A 61 3.255 5.450 -5.012 1.00 4.38 N ATOM 954 CZ ARG A 61 4.314 6.228 -4.820 1.00 5.08 C ATOM 955 NH1 ARG A 61 4.160 7.463 -4.369 1.00 5.37 N ATOM 956 NH2 ARG A 61 5.524 5.797 -5.141 1.00 5.75 N ATOM 0 H ARG A 61 0.883 7.019 -1.357 1.00 1.34 H new ATOM 0 HA ARG A 61 1.085 4.928 -0.726 1.00 1.41 H new ATOM 0 HB2 ARG A 61 3.393 4.934 -2.716 1.00 2.01 H new ATOM 0 HB3 ARG A 61 2.519 3.514 -2.177 1.00 2.01 H new ATOM 0 HG2 ARG A 61 1.248 3.805 -4.017 1.00 2.97 H new ATOM 0 HG3 ARG A 61 0.459 5.086 -3.119 1.00 2.97 H new ATOM 0 HD2 ARG A 61 1.226 5.816 -5.383 1.00 3.85 H new ATOM 0 HD3 ARG A 61 1.918 6.772 -4.088 1.00 3.85 H new ATOM 0 HE ARG A 61 3.386 4.574 -5.518 1.00 4.38 H new ATOM 0 HH11 ARG A 61 3.226 7.820 -4.168 1.00 5.37 H new ATOM 0 HH12 ARG A 61 4.976 8.058 -4.223 1.00 5.37 H new ATOM 0 HH21 ARG A 61 5.645 4.865 -5.537 1.00 5.75 H new ATOM 0 HH22 ARG A 61 6.335 6.397 -4.992 1.00 5.75 H new ATOM 970 N LEU A 62 4.253 4.534 -0.438 1.00 1.17 N ATOM 971 CA LEU A 62 5.264 4.039 0.477 1.00 1.24 C ATOM 972 C LEU A 62 6.603 4.751 0.266 1.00 1.69 C ATOM 973 O LEU A 62 7.648 4.274 0.716 1.00 2.20 O ATOM 974 CB LEU A 62 5.435 2.532 0.266 1.00 1.13 C ATOM 975 CG LEU A 62 6.272 1.808 1.319 1.00 1.09 C ATOM 976 CD1 LEU A 62 5.498 1.676 2.622 1.00 1.43 C ATOM 977 CD2 LEU A 62 6.705 0.448 0.804 1.00 1.34 C ATOM 0 H LEU A 62 4.518 4.487 -1.422 1.00 1.17 H new ATOM 0 HA LEU A 62 4.938 4.239 1.498 1.00 1.24 H new ATOM 0 HB2 LEU A 62 4.447 2.073 0.235 1.00 1.13 H new ATOM 0 HB3 LEU A 62 5.892 2.370 -0.710 1.00 1.13 H new ATOM 0 HG LEU A 62 7.166 2.398 1.519 1.00 1.09 H new ATOM 0 HD11 LEU A 62 6.112 1.158 3.359 1.00 1.43 H new ATOM 0 HD12 LEU A 62 5.243 2.668 2.996 1.00 1.43 H new ATOM 0 HD13 LEU A 62 4.584 1.108 2.447 1.00 1.43 H new ATOM 0 HD21 LEU A 62 7.301 -0.056 1.565 1.00 1.34 H new ATOM 0 HD22 LEU A 62 5.824 -0.152 0.576 1.00 1.34 H new ATOM 0 HD23 LEU A 62 7.302 0.574 -0.099 1.00 1.34 H new