USER MOD reduce.3.24.130724 H: found=0, std=0, add=874, rem=0, adj=32 USER MOD reduce.3.24.130724 removed 871 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 38 HIS : no HD1:sc= 0.0411 K(o=-3.9,f=-7!) USER MOD Set 1.2: A 49 HIS : no HD1:sc= -1.9 K(o=-3.9,f=-1.4) USER MOD Set 1.3: A 50 ASN : amide:sc= 2.11 K(o=-3.9,f=-12!) USER MOD Set 1.4: A 113 CYS SG : rot 3:sc= -0.702! USER MOD Set 1.5: A 114 THR OG1 : rot 132:sc= 1.94 USER MOD Set 1.6: A 118 HIS : no HD1:sc= -0.607 K(o=-3.9,f=-2.9) USER MOD Set 1.7: A 122 MET CE :methyl 174:sc= -4.79! (180deg=-3.48) USER MOD Set 2.1: A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 47 MET CE :methyl -121:sc= -0.0204 (180deg=-0.308) USER MOD Set 3.1: A 35 THR OG1 : rot 180:sc= 0.733 USER MOD Set 3.2: A 96 SER OG : rot -108:sc= 0.673 USER MOD Set 4.1: A 6 CYS SG : rot -50:sc= -1.5! USER MOD Set 4.2: A 26 SER OG : rot 180:sc= 0.0476 USER MOD Set 4.3: A 29 CYS SG : rot -126:sc= -1.74! USER MOD Single : A 9 THR OG1 : rot -83:sc= 1.19 USER MOD Single : A 12 SER OG : rot 180:sc= -0.257 USER MOD Single : A 13 ASN : amide:sc= -1.42 K(o=-1.4,f=-11!) USER MOD Single : A 15 ASN : amide:sc= -0.0298 K(o=-0.03,f=-1.2) USER MOD Single : A 17 GLN : amide:sc= -0.0609 X(o=-0.061,f=-0.061) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 20 THR OG1 : rot 33:sc= 0.0408 USER MOD Single : A 21 LYS NZ :NH3+ -120:sc= 0.856 (180deg=-0.00999) USER MOD Single : A 24 GLN : amide:sc= -1.13 K(o=-1.1,f=-0.012) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 1.24 (180deg=1.17) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 37 LYS NZ :NH3+ -151:sc= 1.26 (180deg=-0.134!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0368 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0303 USER MOD Single : A 42 GLN : amide:sc= 0.358 K(o=0.36,f=-6.3!) USER MOD Single : A 44 LYS NZ :NH3+ -168:sc=-0.00856 (180deg=-0.158) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl -153:sc= -0.0169 (180deg=-0.197) USER MOD Single : A 64 LYS NZ :NH3+ 166:sc= -0.0208 (180deg=-0.237) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 85 HIS : no HE2:sc= 0.927 K(o=0.93,f=-5.5!) USER MOD Single : A 86 THR OG1 : rot 170:sc= 0.989 USER MOD Single : A 87 LYS NZ :NH3+ 173:sc=-0.00349 (180deg=-0.0894) USER MOD Single : A 95 SER OG : rot 120:sc= 0.123 USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 103 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 109 TYR OH : rot 62:sc= 1.32 USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 123 ASN : amide:sc= 0.292 X(o=0.29,f=0) USER MOD Single : A 125 LYS NZ :NH3+ 175:sc= 1.14 (180deg=0.996) USER MOD Single : A 127 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 6 12.595 9.404 4.517 1.00 0.62 N ATOM 59 CA CYS A 6 12.404 8.345 5.501 1.00 0.41 C ATOM 60 C CYS A 6 10.919 8.048 5.664 1.00 0.34 C ATOM 61 O CYS A 6 10.527 7.057 6.285 1.00 0.34 O ATOM 62 CB CYS A 6 13.004 8.747 6.846 1.00 0.49 C ATOM 63 SG CYS A 6 14.792 9.093 6.788 1.00 0.59 S ATOM 0 HA CYS A 6 12.913 7.448 5.148 1.00 0.41 H new ATOM 0 HB2 CYS A 6 12.485 9.632 7.213 1.00 0.49 H new ATOM 0 HB3 CYS A 6 12.822 7.949 7.566 1.00 0.49 H new ATOM 0 HG CYS A 6 15.404 8.117 6.186 1.00 0.59 H new ATOM 68 N ALA A 7 10.098 8.913 5.094 1.00 0.32 N ATOM 69 CA ALA A 7 8.659 8.763 5.153 1.00 0.27 C ATOM 70 C ALA A 7 8.016 9.390 3.929 1.00 0.25 C ATOM 71 O ALA A 7 8.619 10.236 3.267 1.00 0.31 O ATOM 72 CB ALA A 7 8.107 9.397 6.423 1.00 0.31 C ATOM 0 H ALA A 7 10.411 9.736 4.579 1.00 0.32 H new ATOM 0 HA ALA A 7 8.422 7.699 5.168 1.00 0.27 H new ATOM 0 HB1 ALA A 7 7.024 9.274 6.450 1.00 0.31 H new ATOM 0 HB2 ALA A 7 8.549 8.912 7.293 1.00 0.31 H new ATOM 0 HB3 ALA A 7 8.352 10.459 6.436 1.00 0.31 H new ATOM 78 N ALA A 8 6.801 8.968 3.631 1.00 0.22 N ATOM 79 CA ALA A 8 6.062 9.502 2.501 1.00 0.22 C ATOM 80 C ALA A 8 4.570 9.490 2.791 1.00 0.19 C ATOM 81 O ALA A 8 4.064 8.569 3.432 1.00 0.20 O ATOM 82 CB ALA A 8 6.362 8.699 1.245 1.00 0.27 C ATOM 0 H ALA A 8 6.302 8.252 4.159 1.00 0.22 H new ATOM 0 HA ALA A 8 6.376 10.533 2.338 1.00 0.22 H new ATOM 0 HB1 ALA A 8 5.801 9.111 0.407 1.00 0.27 H new ATOM 0 HB2 ALA A 8 7.429 8.749 1.027 1.00 0.27 H new ATOM 0 HB3 ALA A 8 6.072 7.660 1.400 1.00 0.27 H new ATOM 88 N THR A 9 3.876 10.515 2.332 1.00 0.23 N ATOM 89 CA THR A 9 2.440 10.599 2.505 1.00 0.23 C ATOM 90 C THR A 9 1.744 10.485 1.153 1.00 0.23 C ATOM 91 O THR A 9 2.071 11.201 0.204 1.00 0.29 O ATOM 92 CB THR A 9 2.023 11.907 3.229 1.00 0.29 C ATOM 93 OG1 THR A 9 0.594 11.986 3.358 1.00 0.84 O ATOM 94 CG2 THR A 9 2.539 13.137 2.497 1.00 0.70 C ATOM 0 H THR A 9 4.288 11.304 1.834 1.00 0.23 H new ATOM 0 HA THR A 9 2.128 9.767 3.137 1.00 0.23 H new ATOM 0 HB THR A 9 2.471 11.883 4.222 1.00 0.29 H new ATOM 0 HG1 THR A 9 0.210 12.339 2.529 1.00 0.84 H new ATOM 0 HG21 THR A 9 2.229 14.035 3.031 1.00 0.70 H new ATOM 0 HG22 THR A 9 3.627 13.101 2.448 1.00 0.70 H new ATOM 0 HG23 THR A 9 2.131 13.157 1.486 1.00 0.70 H new ATOM 102 N VAL A 10 0.816 9.552 1.066 1.00 0.21 N ATOM 103 CA VAL A 10 0.072 9.321 -0.155 1.00 0.22 C ATOM 104 C VAL A 10 -1.396 9.643 0.064 1.00 0.22 C ATOM 105 O VAL A 10 -2.042 9.069 0.944 1.00 0.26 O ATOM 106 CB VAL A 10 0.203 7.857 -0.630 1.00 0.29 C ATOM 107 CG1 VAL A 10 -0.599 7.630 -1.902 1.00 0.62 C ATOM 108 CG2 VAL A 10 1.663 7.488 -0.845 1.00 0.87 C ATOM 0 H VAL A 10 0.558 8.936 1.837 1.00 0.21 H new ATOM 0 HA VAL A 10 0.488 9.972 -0.923 1.00 0.22 H new ATOM 0 HB VAL A 10 -0.201 7.211 0.149 1.00 0.29 H new ATOM 0 HG11 VAL A 10 -0.493 6.593 -2.219 1.00 0.62 H new ATOM 0 HG12 VAL A 10 -1.651 7.846 -1.712 1.00 0.62 H new ATOM 0 HG13 VAL A 10 -0.229 8.289 -2.688 1.00 0.62 H new ATOM 0 HG21 VAL A 10 1.731 6.453 -1.179 1.00 0.87 H new ATOM 0 HG22 VAL A 10 2.096 8.143 -1.601 1.00 0.87 H new ATOM 0 HG23 VAL A 10 2.209 7.604 0.091 1.00 0.87 H new ATOM 118 N GLU A 11 -1.920 10.563 -0.722 1.00 0.23 N ATOM 119 CA GLU A 11 -3.309 10.950 -0.588 1.00 0.25 C ATOM 120 C GLU A 11 -4.173 10.072 -1.490 1.00 0.23 C ATOM 121 O GLU A 11 -3.757 9.695 -2.589 1.00 0.29 O ATOM 122 CB GLU A 11 -3.516 12.424 -0.954 1.00 0.29 C ATOM 123 CG GLU A 11 -2.364 13.352 -0.566 1.00 1.09 C ATOM 124 CD GLU A 11 -2.035 13.349 0.917 1.00 1.31 C ATOM 125 OE1 GLU A 11 -2.850 13.869 1.711 1.00 1.14 O1- ATOM 126 OE2 GLU A 11 -0.988 12.784 1.302 1.00 1.98 O ATOM 0 H GLU A 11 -1.408 11.053 -1.455 1.00 0.23 H new ATOM 0 HA GLU A 11 -3.601 10.815 0.454 1.00 0.25 H new ATOM 0 HB2 GLU A 11 -3.676 12.497 -2.030 1.00 0.29 H new ATOM 0 HB3 GLU A 11 -4.427 12.778 -0.472 1.00 0.29 H new ATOM 0 HG2 GLU A 11 -1.474 13.062 -1.125 1.00 1.09 H new ATOM 0 HG3 GLU A 11 -2.613 14.369 -0.869 1.00 1.09 H new ATOM 133 N SER A 12 -5.358 9.733 -1.014 1.00 0.22 N ATOM 134 CA SER A 12 -6.317 8.976 -1.798 1.00 0.21 C ATOM 135 C SER A 12 -7.663 9.692 -1.781 1.00 0.20 C ATOM 136 O SER A 12 -8.132 10.136 -0.726 1.00 0.23 O ATOM 137 CB SER A 12 -6.451 7.553 -1.244 1.00 0.29 C ATOM 138 OG SER A 12 -6.615 7.569 0.165 1.00 0.97 O ATOM 0 H SER A 12 -5.681 9.974 -0.077 1.00 0.22 H new ATOM 0 HA SER A 12 -5.968 8.905 -2.828 1.00 0.21 H new ATOM 0 HB2 SER A 12 -7.304 7.057 -1.707 1.00 0.29 H new ATOM 0 HB3 SER A 12 -5.566 6.973 -1.504 1.00 0.29 H new ATOM 0 HG SER A 12 -6.700 6.650 0.495 1.00 0.97 H new ATOM 144 N ASN A 13 -8.299 9.783 -2.935 1.00 0.19 N ATOM 145 CA ASN A 13 -9.499 10.595 -3.066 1.00 0.24 C ATOM 146 C ASN A 13 -10.674 9.782 -3.597 1.00 0.24 C ATOM 147 O ASN A 13 -10.635 8.550 -3.615 1.00 0.19 O ATOM 148 CB ASN A 13 -9.229 11.813 -3.969 1.00 0.32 C ATOM 149 CG ASN A 13 -8.721 11.432 -5.352 1.00 0.34 C ATOM 150 OD1 ASN A 13 -9.025 10.363 -5.875 1.00 0.89 O ATOM 151 ND2 ASN A 13 -7.950 12.317 -5.960 1.00 1.14 N ATOM 0 H ASN A 13 -8.009 9.309 -3.790 1.00 0.19 H new ATOM 0 HA ASN A 13 -9.769 10.949 -2.071 1.00 0.24 H new ATOM 0 HB2 ASN A 13 -10.147 12.391 -4.073 1.00 0.32 H new ATOM 0 HB3 ASN A 13 -8.497 12.461 -3.486 1.00 0.32 H new ATOM 0 HD21 ASN A 13 -7.588 12.122 -6.893 1.00 1.14 H new ATOM 0 HD22 ASN A 13 -7.718 13.195 -5.496 1.00 1.14 H new ATOM 158 N ASP A 14 -11.720 10.481 -4.017 1.00 0.43 N ATOM 159 CA ASP A 14 -12.922 9.846 -4.549 1.00 0.51 C ATOM 160 C ASP A 14 -12.706 9.348 -5.978 1.00 0.43 C ATOM 161 O ASP A 14 -13.379 8.425 -6.430 1.00 0.48 O ATOM 162 CB ASP A 14 -14.083 10.846 -4.513 1.00 0.81 C ATOM 163 CG ASP A 14 -15.338 10.331 -5.189 1.00 1.53 C ATOM 164 OD1 ASP A 14 -16.160 9.674 -4.517 1.00 2.26 O1- ATOM 165 OD2 ASP A 14 -15.519 10.599 -6.396 1.00 1.86 O ATOM 0 H ASP A 14 -11.761 11.500 -3.999 1.00 0.43 H new ATOM 0 HA ASP A 14 -13.157 8.981 -3.928 1.00 0.51 H new ATOM 0 HB2 ASP A 14 -14.311 11.090 -3.475 1.00 0.81 H new ATOM 0 HB3 ASP A 14 -13.771 11.772 -4.997 1.00 0.81 H new ATOM 170 N ASN A 15 -11.721 9.921 -6.663 1.00 0.45 N ATOM 171 CA ASN A 15 -11.525 9.675 -8.096 1.00 0.48 C ATOM 172 C ASN A 15 -10.868 8.328 -8.374 1.00 0.41 C ATOM 173 O ASN A 15 -10.376 8.091 -9.477 1.00 0.47 O ATOM 174 CB ASN A 15 -10.684 10.785 -8.737 1.00 0.60 C ATOM 175 CG ASN A 15 -11.458 12.076 -8.924 1.00 0.93 C ATOM 176 OD1 ASN A 15 -12.674 12.062 -9.115 1.00 1.59 O ATOM 177 ND2 ASN A 15 -10.760 13.203 -8.879 1.00 1.58 N ATOM 0 H ASN A 15 -11.042 10.561 -6.251 1.00 0.45 H new ATOM 0 HA ASN A 15 -12.521 9.666 -8.539 1.00 0.48 H new ATOM 0 HB2 ASN A 15 -9.810 10.978 -8.115 1.00 0.60 H new ATOM 0 HB3 ASN A 15 -10.317 10.443 -9.705 1.00 0.60 H new ATOM 0 HD21 ASN A 15 -11.230 14.099 -9.005 1.00 1.58 H new ATOM 0 HD22 ASN A 15 -9.753 13.173 -8.718 1.00 1.58 H new ATOM 184 N MET A 16 -10.862 7.457 -7.367 1.00 0.36 N ATOM 185 CA MET A 16 -10.319 6.108 -7.502 1.00 0.39 C ATOM 186 C MET A 16 -8.855 6.144 -7.923 1.00 0.38 C ATOM 187 O MET A 16 -8.457 5.487 -8.888 1.00 0.54 O ATOM 188 CB MET A 16 -11.130 5.300 -8.527 1.00 0.50 C ATOM 189 CG MET A 16 -12.558 5.001 -8.102 1.00 0.58 C ATOM 190 SD MET A 16 -13.467 4.087 -9.367 1.00 1.03 S ATOM 191 CE MET A 16 -15.037 3.831 -8.544 1.00 1.92 C ATOM 0 H MET A 16 -11.231 7.665 -6.439 1.00 0.36 H new ATOM 0 HA MET A 16 -10.389 5.625 -6.527 1.00 0.39 H new ATOM 0 HB2 MET A 16 -11.151 5.848 -9.469 1.00 0.50 H new ATOM 0 HB3 MET A 16 -10.616 4.358 -8.718 1.00 0.50 H new ATOM 0 HG2 MET A 16 -12.547 4.425 -7.177 1.00 0.58 H new ATOM 0 HG3 MET A 16 -13.076 5.936 -7.889 1.00 0.58 H new ATOM 0 HE1 MET A 16 -15.707 3.278 -9.202 1.00 1.92 H new ATOM 0 HE2 MET A 16 -14.879 3.263 -7.627 1.00 1.92 H new ATOM 0 HE3 MET A 16 -15.482 4.796 -8.301 1.00 1.92 H new ATOM 201 N GLN A 17 -8.048 6.908 -7.205 1.00 0.28 N ATOM 202 CA GLN A 17 -6.657 7.066 -7.581 1.00 0.33 C ATOM 203 C GLN A 17 -5.761 7.270 -6.371 1.00 0.28 C ATOM 204 O GLN A 17 -6.196 7.758 -5.325 1.00 0.40 O ATOM 205 CB GLN A 17 -6.493 8.264 -8.519 1.00 0.44 C ATOM 206 CG GLN A 17 -6.653 9.604 -7.820 1.00 0.77 C ATOM 207 CD GLN A 17 -6.239 10.773 -8.689 1.00 1.21 C ATOM 208 OE1 GLN A 17 -7.058 11.357 -9.398 1.00 1.78 O ATOM 209 NE2 GLN A 17 -4.962 11.118 -8.646 1.00 1.86 N ATOM 0 H GLN A 17 -8.329 7.421 -6.370 1.00 0.28 H new ATOM 0 HA GLN A 17 -6.358 6.147 -8.085 1.00 0.33 H new ATOM 0 HB2 GLN A 17 -5.508 8.220 -8.983 1.00 0.44 H new ATOM 0 HB3 GLN A 17 -7.227 8.191 -9.321 1.00 0.44 H new ATOM 0 HG2 GLN A 17 -7.693 9.730 -7.521 1.00 0.77 H new ATOM 0 HG3 GLN A 17 -6.056 9.606 -6.908 1.00 0.77 H new ATOM 0 HE21 GLN A 17 -4.316 10.607 -8.044 1.00 1.86 H new ATOM 0 HE22 GLN A 17 -4.624 11.895 -9.214 1.00 1.86 H new ATOM 218 N PHE A 18 -4.512 6.869 -6.533 1.00 0.30 N ATOM 219 CA PHE A 18 -3.448 7.279 -5.639 1.00 0.27 C ATOM 220 C PHE A 18 -2.788 8.516 -6.224 1.00 0.33 C ATOM 221 O PHE A 18 -2.795 8.706 -7.439 1.00 0.44 O ATOM 222 CB PHE A 18 -2.392 6.178 -5.494 1.00 0.29 C ATOM 223 CG PHE A 18 -2.822 4.992 -4.684 1.00 0.25 C ATOM 224 CD1 PHE A 18 -3.242 5.153 -3.375 1.00 0.24 C ATOM 225 CD2 PHE A 18 -2.839 3.723 -5.241 1.00 0.27 C ATOM 226 CE1 PHE A 18 -3.664 4.071 -2.631 1.00 0.25 C ATOM 227 CE2 PHE A 18 -3.265 2.635 -4.503 1.00 0.26 C ATOM 228 CZ PHE A 18 -3.559 2.780 -3.174 1.00 0.28 C ATOM 0 H PHE A 18 -4.209 6.252 -7.286 1.00 0.30 H new ATOM 0 HA PHE A 18 -3.870 7.482 -4.655 1.00 0.27 H new ATOM 0 HB2 PHE A 18 -2.106 5.836 -6.489 1.00 0.29 H new ATOM 0 HB3 PHE A 18 -1.501 6.608 -5.037 1.00 0.29 H new ATOM 0 HD1 PHE A 18 -3.239 6.137 -2.931 1.00 0.24 H new ATOM 0 HD2 PHE A 18 -2.516 3.583 -6.262 1.00 0.27 H new ATOM 0 HE1 PHE A 18 -4.071 4.215 -1.641 1.00 0.25 H new ATOM 0 HE2 PHE A 18 -3.366 1.669 -4.975 1.00 0.26 H new ATOM 0 HZ PHE A 18 -3.709 1.911 -2.550 1.00 0.28 H new ATOM 238 N ASN A 19 -2.231 9.359 -5.374 1.00 0.35 N ATOM 239 CA ASN A 19 -1.473 10.510 -5.848 1.00 0.49 C ATOM 240 C ASN A 19 -0.045 10.109 -6.199 1.00 0.36 C ATOM 241 O ASN A 19 0.797 10.961 -6.479 1.00 0.45 O ATOM 242 CB ASN A 19 -1.463 11.621 -4.795 1.00 0.71 C ATOM 243 CG ASN A 19 -2.745 12.437 -4.790 1.00 1.33 C ATOM 244 OD1 ASN A 19 -3.804 11.965 -5.206 1.00 2.31 O ATOM 245 ND2 ASN A 19 -2.661 13.668 -4.310 1.00 1.42 N ATOM 0 H ASN A 19 -2.286 9.273 -4.359 1.00 0.35 H new ATOM 0 HA ASN A 19 -1.960 10.886 -6.748 1.00 0.49 H new ATOM 0 HB2 ASN A 19 -1.314 11.180 -3.809 1.00 0.71 H new ATOM 0 HB3 ASN A 19 -0.617 12.283 -4.979 1.00 0.71 H new ATOM 0 HD21 ASN A 19 -3.491 14.260 -4.276 1.00 1.42 H new ATOM 0 HD22 ASN A 19 -1.766 14.025 -3.974 1.00 1.42 H new ATOM 252 N THR A 20 0.219 8.806 -6.173 1.00 0.36 N ATOM 253 CA THR A 20 1.537 8.280 -6.482 1.00 0.33 C ATOM 254 C THR A 20 1.445 7.024 -7.341 1.00 0.24 C ATOM 255 O THR A 20 0.638 6.135 -7.066 1.00 0.32 O ATOM 256 CB THR A 20 2.308 7.925 -5.196 1.00 0.53 C ATOM 257 OG1 THR A 20 1.514 7.056 -4.379 1.00 1.12 O ATOM 258 CG2 THR A 20 2.667 9.170 -4.409 1.00 0.44 C ATOM 0 H THR A 20 -0.472 8.093 -5.939 1.00 0.36 H new ATOM 0 HA THR A 20 2.065 9.062 -7.028 1.00 0.33 H new ATOM 0 HB THR A 20 3.231 7.422 -5.484 1.00 0.53 H new ATOM 0 HG1 THR A 20 0.970 6.475 -4.951 1.00 1.12 H new ATOM 0 HG21 THR A 20 3.210 8.887 -3.507 1.00 0.44 H new ATOM 0 HG22 THR A 20 3.293 9.819 -5.021 1.00 0.44 H new ATOM 0 HG23 THR A 20 1.756 9.701 -4.132 1.00 0.44 H new ATOM 266 N LYS A 21 2.259 6.966 -8.384 1.00 0.23 N ATOM 267 CA LYS A 21 2.431 5.746 -9.158 1.00 0.31 C ATOM 268 C LYS A 21 3.778 5.118 -8.840 1.00 0.23 C ATOM 269 O LYS A 21 4.053 3.971 -9.206 1.00 0.28 O ATOM 270 CB LYS A 21 2.319 6.026 -10.657 1.00 0.50 C ATOM 271 CG LYS A 21 0.886 6.113 -11.155 1.00 0.91 C ATOM 272 CD LYS A 21 0.151 4.803 -10.924 1.00 0.85 C ATOM 273 CE LYS A 21 -1.203 4.781 -11.607 1.00 1.30 C ATOM 274 NZ LYS A 21 -1.919 3.504 -11.350 1.00 2.18 N1+ ATOM 0 H LYS A 21 2.814 7.755 -8.715 1.00 0.23 H new ATOM 0 HA LYS A 21 1.637 5.051 -8.885 1.00 0.31 H new ATOM 0 HB2 LYS A 21 2.830 6.962 -10.882 1.00 0.50 H new ATOM 0 HB3 LYS A 21 2.838 5.239 -11.205 1.00 0.50 H new ATOM 0 HG2 LYS A 21 0.367 6.922 -10.641 1.00 0.91 H new ATOM 0 HG3 LYS A 21 0.880 6.355 -12.218 1.00 0.91 H new ATOM 0 HD2 LYS A 21 0.758 3.977 -11.296 1.00 0.85 H new ATOM 0 HD3 LYS A 21 0.019 4.645 -9.854 1.00 0.85 H new ATOM 0 HE2 LYS A 21 -1.806 5.616 -11.250 1.00 1.30 H new ATOM 0 HE3 LYS A 21 -1.073 4.917 -12.681 1.00 1.30 H new ATOM 0 HZ1 LYS A 21 -2.109 3.024 -12.253 1.00 2.18 H new ATOM 0 HZ2 LYS A 21 -1.331 2.891 -10.749 1.00 2.18 H new ATOM 0 HZ3 LYS A 21 -2.819 3.702 -10.867 1.00 2.18 H new ATOM 288 N ASP A 22 4.610 5.882 -8.151 1.00 0.20 N ATOM 289 CA ASP A 22 5.904 5.402 -7.703 1.00 0.22 C ATOM 290 C ASP A 22 6.191 5.937 -6.306 1.00 0.20 C ATOM 291 O ASP A 22 5.869 7.085 -5.989 1.00 0.24 O ATOM 292 CB ASP A 22 7.019 5.827 -8.674 1.00 0.34 C ATOM 293 CG ASP A 22 7.427 7.285 -8.529 1.00 1.26 C ATOM 294 OD1 ASP A 22 6.717 8.166 -9.054 1.00 1.86 O1- ATOM 295 OD2 ASP A 22 8.474 7.554 -7.900 1.00 2.06 O ATOM 0 H ASP A 22 4.408 6.847 -7.888 1.00 0.20 H new ATOM 0 HA ASP A 22 5.880 4.313 -7.677 1.00 0.22 H new ATOM 0 HB2 ASP A 22 7.892 5.196 -8.510 1.00 0.34 H new ATOM 0 HB3 ASP A 22 6.686 5.651 -9.697 1.00 0.34 H new ATOM 300 N ILE A 23 6.752 5.090 -5.462 1.00 0.19 N ATOM 301 CA ILE A 23 7.167 5.500 -4.130 1.00 0.21 C ATOM 302 C ILE A 23 8.647 5.221 -3.954 1.00 0.27 C ATOM 303 O ILE A 23 9.108 4.109 -4.194 1.00 0.32 O ATOM 304 CB ILE A 23 6.361 4.776 -3.025 1.00 0.21 C ATOM 305 CG1 ILE A 23 4.899 5.238 -3.050 1.00 0.22 C ATOM 306 CG2 ILE A 23 6.978 5.027 -1.653 1.00 0.26 C ATOM 307 CD1 ILE A 23 4.007 4.486 -2.088 1.00 0.23 C ATOM 0 H ILE A 23 6.932 4.109 -5.676 1.00 0.19 H new ATOM 0 HA ILE A 23 6.973 6.568 -4.032 1.00 0.21 H new ATOM 0 HB ILE A 23 6.393 3.704 -3.219 1.00 0.21 H new ATOM 0 HG12 ILE A 23 4.859 6.301 -2.813 1.00 0.22 H new ATOM 0 HG13 ILE A 23 4.508 5.122 -4.061 1.00 0.22 H new ATOM 0 HG21 ILE A 23 6.395 4.509 -0.892 1.00 0.26 H new ATOM 0 HG22 ILE A 23 8.003 4.655 -1.641 1.00 0.26 H new ATOM 0 HG23 ILE A 23 6.978 6.097 -1.444 1.00 0.26 H new ATOM 0 HD11 ILE A 23 2.989 4.868 -2.162 1.00 0.23 H new ATOM 0 HD12 ILE A 23 4.016 3.425 -2.337 1.00 0.23 H new ATOM 0 HD13 ILE A 23 4.373 4.623 -1.070 1.00 0.23 H new ATOM 319 N GLN A 24 9.388 6.235 -3.549 1.00 0.34 N ATOM 320 CA GLN A 24 10.831 6.123 -3.433 1.00 0.41 C ATOM 321 C GLN A 24 11.241 5.834 -1.997 1.00 0.35 C ATOM 322 O GLN A 24 11.189 6.708 -1.132 1.00 0.39 O ATOM 323 CB GLN A 24 11.501 7.398 -3.937 1.00 0.57 C ATOM 324 CG GLN A 24 11.259 7.650 -5.417 1.00 0.67 C ATOM 325 CD GLN A 24 11.828 8.970 -5.898 1.00 0.86 C ATOM 326 OE1 GLN A 24 12.228 9.097 -7.055 1.00 1.32 O ATOM 327 NE2 GLN A 24 11.865 9.963 -5.024 1.00 1.46 N ATOM 0 H GLN A 24 9.014 7.149 -3.294 1.00 0.34 H new ATOM 0 HA GLN A 24 11.161 5.287 -4.050 1.00 0.41 H new ATOM 0 HB2 GLN A 24 11.130 8.248 -3.364 1.00 0.57 H new ATOM 0 HB3 GLN A 24 12.574 7.335 -3.755 1.00 0.57 H new ATOM 0 HG2 GLN A 24 11.702 6.839 -5.994 1.00 0.67 H new ATOM 0 HG3 GLN A 24 10.187 7.631 -5.612 1.00 0.67 H new ATOM 0 HE21 GLN A 24 11.524 9.819 -4.074 1.00 1.46 H new ATOM 0 HE22 GLN A 24 12.234 10.873 -5.301 1.00 1.46 H new ATOM 336 N VAL A 25 11.640 4.599 -1.756 1.00 0.31 N ATOM 337 CA VAL A 25 12.081 4.178 -0.439 1.00 0.25 C ATOM 338 C VAL A 25 13.598 4.238 -0.358 1.00 0.26 C ATOM 339 O VAL A 25 14.294 3.563 -1.116 1.00 0.30 O ATOM 340 CB VAL A 25 11.610 2.745 -0.109 1.00 0.23 C ATOM 341 CG1 VAL A 25 12.090 2.327 1.273 1.00 0.22 C ATOM 342 CG2 VAL A 25 10.096 2.644 -0.204 1.00 0.23 C ATOM 0 H VAL A 25 11.668 3.864 -2.462 1.00 0.31 H new ATOM 0 HA VAL A 25 11.639 4.858 0.289 1.00 0.25 H new ATOM 0 HB VAL A 25 12.045 2.065 -0.841 1.00 0.23 H new ATOM 0 HG11 VAL A 25 11.748 1.314 1.486 1.00 0.22 H new ATOM 0 HG12 VAL A 25 13.179 2.356 1.304 1.00 0.22 H new ATOM 0 HG13 VAL A 25 11.688 3.011 2.020 1.00 0.22 H new ATOM 0 HG21 VAL A 25 9.784 1.627 0.032 1.00 0.23 H new ATOM 0 HG22 VAL A 25 9.640 3.337 0.503 1.00 0.23 H new ATOM 0 HG23 VAL A 25 9.777 2.896 -1.215 1.00 0.23 H new ATOM 352 N SER A 26 14.102 5.054 0.547 1.00 0.27 N ATOM 353 CA SER A 26 15.535 5.221 0.698 1.00 0.29 C ATOM 354 C SER A 26 16.130 4.072 1.498 1.00 0.26 C ATOM 355 O SER A 26 15.694 3.785 2.614 1.00 0.25 O ATOM 356 CB SER A 26 15.847 6.548 1.389 1.00 0.36 C ATOM 357 OG SER A 26 17.246 6.751 1.497 1.00 1.16 O ATOM 0 H SER A 26 13.540 5.612 1.190 1.00 0.27 H new ATOM 0 HA SER A 26 15.982 5.223 -0.296 1.00 0.29 H new ATOM 0 HB2 SER A 26 15.400 7.368 0.827 1.00 0.36 H new ATOM 0 HB3 SER A 26 15.397 6.559 2.382 1.00 0.36 H new ATOM 0 HG SER A 26 17.419 7.607 1.941 1.00 1.16 H new ATOM 363 N LYS A 27 17.136 3.424 0.927 1.00 0.32 N ATOM 364 CA LYS A 27 17.832 2.346 1.613 1.00 0.36 C ATOM 365 C LYS A 27 18.846 2.909 2.606 1.00 0.42 C ATOM 366 O LYS A 27 19.566 2.162 3.267 1.00 0.54 O ATOM 367 CB LYS A 27 18.524 1.412 0.613 1.00 0.45 C ATOM 368 CG LYS A 27 19.613 2.075 -0.215 1.00 0.82 C ATOM 369 CD LYS A 27 20.392 1.054 -1.034 1.00 0.86 C ATOM 370 CE LYS A 27 19.498 0.321 -2.021 1.00 0.98 C ATOM 371 NZ LYS A 27 20.235 -0.736 -2.765 1.00 0.97 N1+ ATOM 0 H LYS A 27 17.488 3.626 -0.009 1.00 0.32 H new ATOM 0 HA LYS A 27 17.092 1.765 2.163 1.00 0.36 H new ATOM 0 HB2 LYS A 27 18.958 0.574 1.158 1.00 0.45 H new ATOM 0 HB3 LYS A 27 17.773 1.000 -0.060 1.00 0.45 H new ATOM 0 HG2 LYS A 27 19.166 2.813 -0.881 1.00 0.82 H new ATOM 0 HG3 LYS A 27 20.296 2.612 0.443 1.00 0.82 H new ATOM 0 HD2 LYS A 27 21.194 1.557 -1.574 1.00 0.86 H new ATOM 0 HD3 LYS A 27 20.862 0.333 -0.365 1.00 0.86 H new ATOM 0 HE2 LYS A 27 18.661 -0.129 -1.487 1.00 0.98 H new ATOM 0 HE3 LYS A 27 19.077 1.036 -2.729 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 19.588 -1.210 -3.427 1.00 0.97 H new ATOM 0 HZ2 LYS A 27 21.018 -0.305 -3.296 1.00 0.97 H new ATOM 0 HZ3 LYS A 27 20.615 -1.433 -2.093 1.00 0.97 H new ATOM 385 N ALA A 28 18.900 4.231 2.707 1.00 0.44 N ATOM 386 CA ALA A 28 19.768 4.887 3.673 1.00 0.53 C ATOM 387 C ALA A 28 19.070 4.985 5.024 1.00 0.49 C ATOM 388 O ALA A 28 19.661 5.397 6.023 1.00 0.63 O ATOM 389 CB ALA A 28 20.167 6.267 3.176 1.00 0.65 C ATOM 0 H ALA A 28 18.352 4.869 2.131 1.00 0.44 H new ATOM 0 HA ALA A 28 20.673 4.291 3.792 1.00 0.53 H new ATOM 0 HB1 ALA A 28 20.816 6.744 3.910 1.00 0.65 H new ATOM 0 HB2 ALA A 28 20.698 6.173 2.229 1.00 0.65 H new ATOM 0 HB3 ALA A 28 19.273 6.874 3.032 1.00 0.65 H new ATOM 395 N CYS A 29 17.804 4.603 5.042 1.00 0.37 N ATOM 396 CA CYS A 29 17.004 4.633 6.254 1.00 0.40 C ATOM 397 C CYS A 29 16.829 3.217 6.792 1.00 0.40 C ATOM 398 O CYS A 29 16.922 2.244 6.042 1.00 0.40 O ATOM 399 CB CYS A 29 15.640 5.260 5.952 1.00 0.41 C ATOM 400 SG CYS A 29 15.744 6.930 5.230 1.00 0.49 S ATOM 0 H CYS A 29 17.304 4.265 4.220 1.00 0.37 H new ATOM 0 HA CYS A 29 17.510 5.234 7.010 1.00 0.40 H new ATOM 0 HB2 CYS A 29 15.096 4.611 5.266 1.00 0.41 H new ATOM 0 HB3 CYS A 29 15.060 5.308 6.874 1.00 0.41 H new ATOM 0 HG CYS A 29 15.028 7.754 5.937 1.00 0.49 H new ATOM 405 N LYS A 30 16.606 3.100 8.092 1.00 0.49 N ATOM 406 CA LYS A 30 16.382 1.800 8.705 1.00 0.59 C ATOM 407 C LYS A 30 14.898 1.459 8.682 1.00 0.51 C ATOM 408 O LYS A 30 14.515 0.293 8.584 1.00 0.52 O ATOM 409 CB LYS A 30 16.922 1.783 10.141 1.00 0.81 C ATOM 410 CG LYS A 30 16.754 0.444 10.850 1.00 1.42 C ATOM 411 CD LYS A 30 17.334 -0.702 10.034 1.00 2.13 C ATOM 412 CE LYS A 30 17.162 -2.035 10.741 1.00 2.73 C ATOM 413 NZ LYS A 30 17.504 -3.175 9.853 1.00 3.49 N1+ ATOM 0 H LYS A 30 16.575 3.886 8.741 1.00 0.49 H new ATOM 0 HA LYS A 30 16.919 1.044 8.132 1.00 0.59 H new ATOM 0 HB2 LYS A 30 17.980 2.043 10.123 1.00 0.81 H new ATOM 0 HB3 LYS A 30 16.414 2.555 10.719 1.00 0.81 H new ATOM 0 HG2 LYS A 30 17.245 0.483 11.822 1.00 1.42 H new ATOM 0 HG3 LYS A 30 15.696 0.260 11.034 1.00 1.42 H new ATOM 0 HD2 LYS A 30 16.845 -0.740 9.061 1.00 2.13 H new ATOM 0 HD3 LYS A 30 18.393 -0.520 9.852 1.00 2.13 H new ATOM 0 HE2 LYS A 30 17.796 -2.061 11.628 1.00 2.73 H new ATOM 0 HE3 LYS A 30 16.132 -2.136 11.082 1.00 2.73 H new ATOM 0 HZ1 LYS A 30 17.424 -4.065 10.385 1.00 3.49 H new ATOM 0 HZ2 LYS A 30 16.850 -3.194 9.045 1.00 3.49 H new ATOM 0 HZ3 LYS A 30 18.479 -3.065 9.507 1.00 3.49 H new ATOM 427 N GLU A 31 14.068 2.484 8.765 1.00 0.51 N ATOM 428 CA GLU A 31 12.628 2.317 8.701 1.00 0.52 C ATOM 429 C GLU A 31 12.026 3.379 7.797 1.00 0.42 C ATOM 430 O GLU A 31 12.344 4.563 7.920 1.00 0.44 O ATOM 431 CB GLU A 31 12.008 2.415 10.096 1.00 0.69 C ATOM 432 CG GLU A 31 12.483 1.335 11.053 1.00 1.15 C ATOM 433 CD GLU A 31 11.970 1.543 12.460 1.00 1.39 C ATOM 434 OE1 GLU A 31 10.857 1.070 12.765 1.00 1.71 O ATOM 435 OE2 GLU A 31 12.678 2.178 13.267 1.00 2.00 O1- ATOM 0 H GLU A 31 14.372 3.451 8.878 1.00 0.51 H new ATOM 0 HA GLU A 31 12.413 1.329 8.295 1.00 0.52 H new ATOM 0 HB2 GLU A 31 12.241 3.392 10.520 1.00 0.69 H new ATOM 0 HB3 GLU A 31 10.923 2.357 10.007 1.00 0.69 H new ATOM 0 HG2 GLU A 31 12.154 0.361 10.690 1.00 1.15 H new ATOM 0 HG3 GLU A 31 13.573 1.319 11.066 1.00 1.15 H new ATOM 442 N PHE A 32 11.177 2.956 6.881 1.00 0.36 N ATOM 443 CA PHE A 32 10.491 3.886 6.004 1.00 0.30 C ATOM 444 C PHE A 32 9.009 3.895 6.344 1.00 0.25 C ATOM 445 O PHE A 32 8.378 2.840 6.414 1.00 0.29 O ATOM 446 CB PHE A 32 10.707 3.501 4.539 1.00 0.32 C ATOM 447 CG PHE A 32 10.274 4.556 3.559 1.00 0.30 C ATOM 448 CD1 PHE A 32 11.103 5.627 3.274 1.00 0.30 C ATOM 449 CD2 PHE A 32 9.046 4.477 2.923 1.00 0.32 C ATOM 450 CE1 PHE A 32 10.717 6.600 2.374 1.00 0.32 C ATOM 451 CE2 PHE A 32 8.656 5.450 2.021 1.00 0.34 C ATOM 452 CZ PHE A 32 9.493 6.511 1.747 1.00 0.34 C ATOM 0 H PHE A 32 10.945 1.975 6.724 1.00 0.36 H new ATOM 0 HA PHE A 32 10.898 4.887 6.150 1.00 0.30 H new ATOM 0 HB2 PHE A 32 11.764 3.286 4.383 1.00 0.32 H new ATOM 0 HB3 PHE A 32 10.161 2.581 4.332 1.00 0.32 H new ATOM 0 HD1 PHE A 32 12.064 5.702 3.762 1.00 0.30 H new ATOM 0 HD2 PHE A 32 8.387 3.648 3.134 1.00 0.32 H new ATOM 0 HE1 PHE A 32 11.374 7.430 2.161 1.00 0.32 H new ATOM 0 HE2 PHE A 32 7.696 5.379 1.531 1.00 0.34 H new ATOM 0 HZ PHE A 32 9.190 7.271 1.042 1.00 0.34 H new ATOM 462 N THR A 33 8.466 5.078 6.573 1.00 0.21 N ATOM 463 CA THR A 33 7.082 5.206 6.995 1.00 0.19 C ATOM 464 C THR A 33 6.210 5.738 5.865 1.00 0.17 C ATOM 465 O THR A 33 6.488 6.791 5.297 1.00 0.26 O ATOM 466 CB THR A 33 6.967 6.144 8.212 1.00 0.24 C ATOM 467 OG1 THR A 33 7.881 5.728 9.236 1.00 0.32 O ATOM 468 CG2 THR A 33 5.549 6.150 8.764 1.00 0.26 C ATOM 0 H THR A 33 8.962 5.964 6.474 1.00 0.21 H new ATOM 0 HA THR A 33 6.732 4.211 7.272 1.00 0.19 H new ATOM 0 HB THR A 33 7.215 7.155 7.888 1.00 0.24 H new ATOM 0 HG1 THR A 33 7.805 6.329 10.006 1.00 0.32 H new ATOM 0 HG21 THR A 33 5.495 6.820 9.622 1.00 0.26 H new ATOM 0 HG22 THR A 33 4.860 6.493 7.992 1.00 0.26 H new ATOM 0 HG23 THR A 33 5.275 5.141 9.073 1.00 0.26 H new ATOM 476 N ILE A 34 5.164 5.005 5.535 1.00 0.16 N ATOM 477 CA ILE A 34 4.224 5.445 4.523 1.00 0.17 C ATOM 478 C ILE A 34 2.883 5.765 5.160 1.00 0.17 C ATOM 479 O ILE A 34 2.281 4.915 5.816 1.00 0.21 O ATOM 480 CB ILE A 34 4.027 4.388 3.417 1.00 0.18 C ATOM 481 CG1 ILE A 34 5.359 4.115 2.712 1.00 0.19 C ATOM 482 CG2 ILE A 34 2.969 4.849 2.418 1.00 0.23 C ATOM 483 CD1 ILE A 34 5.276 3.070 1.620 1.00 0.22 C ATOM 0 H ILE A 34 4.944 4.101 5.954 1.00 0.16 H new ATOM 0 HA ILE A 34 4.641 6.340 4.062 1.00 0.17 H new ATOM 0 HB ILE A 34 3.678 3.461 3.873 1.00 0.18 H new ATOM 0 HG12 ILE A 34 5.728 5.046 2.282 1.00 0.19 H new ATOM 0 HG13 ILE A 34 6.091 3.794 3.453 1.00 0.19 H new ATOM 0 HG21 ILE A 34 2.844 4.091 1.645 1.00 0.23 H new ATOM 0 HG22 ILE A 34 2.022 5.000 2.935 1.00 0.23 H new ATOM 0 HG23 ILE A 34 3.285 5.786 1.959 1.00 0.23 H new ATOM 0 HD11 ILE A 34 6.260 2.935 1.170 1.00 0.22 H new ATOM 0 HD12 ILE A 34 4.939 2.125 2.046 1.00 0.22 H new ATOM 0 HD13 ILE A 34 4.570 3.397 0.857 1.00 0.22 H new ATOM 495 N THR A 35 2.434 6.991 4.979 1.00 0.18 N ATOM 496 CA THR A 35 1.164 7.428 5.525 1.00 0.19 C ATOM 497 C THR A 35 0.140 7.605 4.411 1.00 0.17 C ATOM 498 O THR A 35 0.396 8.287 3.421 1.00 0.20 O ATOM 499 CB THR A 35 1.324 8.750 6.299 1.00 0.23 C ATOM 500 OG1 THR A 35 2.312 8.592 7.326 1.00 0.23 O ATOM 501 CG2 THR A 35 0.003 9.185 6.922 1.00 0.28 C ATOM 0 H THR A 35 2.934 7.708 4.454 1.00 0.18 H new ATOM 0 HA THR A 35 0.813 6.661 6.215 1.00 0.19 H new ATOM 0 HB THR A 35 1.642 9.521 5.597 1.00 0.23 H new ATOM 0 HG1 THR A 35 2.413 9.435 7.816 1.00 0.23 H new ATOM 0 HG21 THR A 35 0.146 10.121 7.462 1.00 0.28 H new ATOM 0 HG22 THR A 35 -0.740 9.329 6.137 1.00 0.28 H new ATOM 0 HG23 THR A 35 -0.344 8.417 7.613 1.00 0.28 H new ATOM 509 N LEU A 36 -1.011 6.977 4.573 1.00 0.16 N ATOM 510 CA LEU A 36 -2.081 7.079 3.599 1.00 0.14 C ATOM 511 C LEU A 36 -3.159 8.024 4.111 1.00 0.17 C ATOM 512 O LEU A 36 -3.630 7.882 5.240 1.00 0.20 O ATOM 513 CB LEU A 36 -2.685 5.701 3.328 1.00 0.16 C ATOM 514 CG LEU A 36 -3.689 5.640 2.171 1.00 0.14 C ATOM 515 CD1 LEU A 36 -2.991 5.877 0.842 1.00 0.17 C ATOM 516 CD2 LEU A 36 -4.414 4.303 2.162 1.00 0.18 C ATOM 0 H LEU A 36 -1.229 6.387 5.376 1.00 0.16 H new ATOM 0 HA LEU A 36 -1.671 7.472 2.669 1.00 0.14 H new ATOM 0 HB2 LEU A 36 -1.875 5.002 3.121 1.00 0.16 H new ATOM 0 HB3 LEU A 36 -3.180 5.355 4.235 1.00 0.16 H new ATOM 0 HG LEU A 36 -4.426 6.430 2.316 1.00 0.14 H new ATOM 0 HD11 LEU A 36 -3.721 5.830 0.034 1.00 0.17 H new ATOM 0 HD12 LEU A 36 -2.520 6.860 0.848 1.00 0.17 H new ATOM 0 HD13 LEU A 36 -2.230 5.112 0.689 1.00 0.17 H new ATOM 0 HD21 LEU A 36 -5.122 4.279 1.334 1.00 0.18 H new ATOM 0 HD22 LEU A 36 -3.690 3.497 2.044 1.00 0.18 H new ATOM 0 HD23 LEU A 36 -4.950 4.174 3.102 1.00 0.18 H new ATOM 528 N LYS A 37 -3.537 8.986 3.286 1.00 0.21 N ATOM 529 CA LYS A 37 -4.544 9.971 3.660 1.00 0.27 C ATOM 530 C LYS A 37 -5.750 9.866 2.738 1.00 0.20 C ATOM 531 O LYS A 37 -5.677 10.236 1.571 1.00 0.22 O ATOM 532 CB LYS A 37 -3.964 11.385 3.561 1.00 0.42 C ATOM 533 CG LYS A 37 -2.691 11.607 4.364 1.00 1.22 C ATOM 534 CD LYS A 37 -2.980 11.979 5.808 1.00 1.21 C ATOM 535 CE LYS A 37 -1.713 12.432 6.515 1.00 2.09 C ATOM 536 NZ LYS A 37 -1.998 13.018 7.849 1.00 2.62 N1+ ATOM 0 H LYS A 37 -3.160 9.108 2.346 1.00 0.21 H new ATOM 0 HA LYS A 37 -4.851 9.773 4.687 1.00 0.27 H new ATOM 0 HB2 LYS A 37 -3.760 11.607 2.514 1.00 0.42 H new ATOM 0 HB3 LYS A 37 -4.718 12.097 3.897 1.00 0.42 H new ATOM 0 HG2 LYS A 37 -2.085 10.701 4.338 1.00 1.22 H new ATOM 0 HG3 LYS A 37 -2.103 12.397 3.898 1.00 1.22 H new ATOM 0 HD2 LYS A 37 -3.724 12.775 5.841 1.00 1.21 H new ATOM 0 HD3 LYS A 37 -3.406 11.122 6.330 1.00 1.21 H new ATOM 0 HE2 LYS A 37 -1.038 11.583 6.629 1.00 2.09 H new ATOM 0 HE3 LYS A 37 -1.198 13.168 5.898 1.00 2.09 H new ATOM 0 HZ1 LYS A 37 -1.270 13.724 8.081 1.00 2.62 H new ATOM 0 HZ2 LYS A 37 -2.932 13.476 7.835 1.00 2.62 H new ATOM 0 HZ3 LYS A 37 -1.992 12.266 8.567 1.00 2.62 H new ATOM 550 N HIS A 38 -6.860 9.359 3.247 1.00 0.18 N ATOM 551 CA HIS A 38 -8.067 9.256 2.438 1.00 0.16 C ATOM 552 C HIS A 38 -8.986 10.436 2.726 1.00 0.23 C ATOM 553 O HIS A 38 -9.814 10.390 3.633 1.00 0.29 O ATOM 554 CB HIS A 38 -8.791 7.931 2.693 1.00 0.21 C ATOM 555 CG HIS A 38 -9.946 7.679 1.768 1.00 0.20 C ATOM 556 ND1 HIS A 38 -10.148 8.377 0.595 1.00 0.18 N ATOM 557 CD2 HIS A 38 -10.974 6.805 1.861 1.00 0.29 C ATOM 558 CE1 HIS A 38 -11.254 7.946 0.014 1.00 0.19 C ATOM 559 NE2 HIS A 38 -11.773 6.987 0.760 1.00 0.24 N ATOM 0 H HIS A 38 -6.953 9.016 4.203 1.00 0.18 H new ATOM 0 HA HIS A 38 -7.781 9.279 1.386 1.00 0.16 H new ATOM 0 HB2 HIS A 38 -8.076 7.114 2.596 1.00 0.21 H new ATOM 0 HB3 HIS A 38 -9.153 7.918 3.721 1.00 0.21 H new ATOM 0 HD2 HIS A 38 -11.137 6.093 2.657 1.00 0.29 H new ATOM 0 HE1 HIS A 38 -11.664 8.315 -0.914 1.00 0.19 H new ATOM 0 HE2 HIS A 38 -12.626 6.468 0.552 1.00 0.24 H new ATOM 568 N THR A 39 -8.835 11.483 1.931 1.00 0.30 N ATOM 569 CA THR A 39 -9.569 12.723 2.128 1.00 0.44 C ATOM 570 C THR A 39 -11.027 12.598 1.696 1.00 0.55 C ATOM 571 O THR A 39 -11.920 13.174 2.320 1.00 1.42 O ATOM 572 CB THR A 39 -8.900 13.855 1.335 1.00 0.52 C ATOM 573 OG1 THR A 39 -8.644 13.405 -0.002 1.00 1.60 O ATOM 574 CG2 THR A 39 -7.595 14.281 1.987 1.00 1.46 C ATOM 0 H THR A 39 -8.201 11.498 1.132 1.00 0.30 H new ATOM 0 HA THR A 39 -9.552 12.948 3.194 1.00 0.44 H new ATOM 0 HB THR A 39 -9.571 14.714 1.321 1.00 0.52 H new ATOM 0 HG1 THR A 39 -8.218 14.124 -0.513 1.00 1.60 H new ATOM 0 HG21 THR A 39 -7.142 15.084 1.405 1.00 1.46 H new ATOM 0 HG22 THR A 39 -7.792 14.634 2.999 1.00 1.46 H new ATOM 0 HG23 THR A 39 -6.913 13.432 2.025 1.00 1.46 H new ATOM 582 N GLY A 40 -11.252 11.839 0.626 1.00 0.61 N ATOM 583 CA GLY A 40 -12.588 11.685 0.066 1.00 0.56 C ATOM 584 C GLY A 40 -13.604 11.220 1.090 1.00 0.66 C ATOM 585 O GLY A 40 -13.389 10.210 1.757 1.00 1.16 O ATOM 0 H GLY A 40 -10.525 11.322 0.131 1.00 0.61 H new ATOM 0 HA2 GLY A 40 -12.913 12.637 -0.355 1.00 0.56 H new ATOM 0 HA3 GLY A 40 -12.553 10.969 -0.755 1.00 0.56 H new ATOM 589 N THR A 41 -14.709 11.951 1.202 1.00 0.46 N ATOM 590 CA THR A 41 -15.757 11.652 2.173 1.00 0.53 C ATOM 591 C THR A 41 -16.595 10.446 1.747 1.00 0.46 C ATOM 592 O THR A 41 -17.806 10.548 1.557 1.00 0.75 O ATOM 593 CB THR A 41 -16.680 12.868 2.360 1.00 0.71 C ATOM 594 OG1 THR A 41 -17.001 13.430 1.080 1.00 1.41 O ATOM 595 CG2 THR A 41 -16.023 13.920 3.241 1.00 1.53 C ATOM 0 H THR A 41 -14.903 12.767 0.622 1.00 0.46 H new ATOM 0 HA THR A 41 -15.264 11.415 3.116 1.00 0.53 H new ATOM 0 HB THR A 41 -17.594 12.537 2.852 1.00 0.71 H new ATOM 0 HG1 THR A 41 -17.590 14.204 1.201 1.00 1.41 H new ATOM 0 HG21 THR A 41 -16.696 14.769 3.357 1.00 1.53 H new ATOM 0 HG22 THR A 41 -15.807 13.492 4.220 1.00 1.53 H new ATOM 0 HG23 THR A 41 -15.094 14.254 2.778 1.00 1.53 H new ATOM 603 N GLN A 42 -15.938 9.311 1.597 1.00 0.41 N ATOM 604 CA GLN A 42 -16.603 8.086 1.195 1.00 0.35 C ATOM 605 C GLN A 42 -16.388 7.002 2.242 1.00 0.29 C ATOM 606 O GLN A 42 -15.262 6.782 2.686 1.00 0.31 O ATOM 607 CB GLN A 42 -16.065 7.617 -0.156 1.00 0.39 C ATOM 608 CG GLN A 42 -16.394 8.548 -1.313 1.00 0.59 C ATOM 609 CD GLN A 42 -17.853 8.489 -1.719 1.00 1.37 C ATOM 610 OE1 GLN A 42 -18.736 8.230 -0.903 1.00 1.89 O ATOM 611 NE2 GLN A 42 -18.115 8.723 -2.990 1.00 2.08 N ATOM 0 H GLN A 42 -14.934 9.212 1.749 1.00 0.41 H new ATOM 0 HA GLN A 42 -17.671 8.282 1.104 1.00 0.35 H new ATOM 0 HB2 GLN A 42 -14.983 7.510 -0.086 1.00 0.39 H new ATOM 0 HB3 GLN A 42 -16.470 6.628 -0.373 1.00 0.39 H new ATOM 0 HG2 GLN A 42 -16.141 9.571 -1.034 1.00 0.59 H new ATOM 0 HG3 GLN A 42 -15.773 8.288 -2.170 1.00 0.59 H new ATOM 0 HE21 GLN A 42 -17.355 8.935 -3.637 1.00 2.08 H new ATOM 0 HE22 GLN A 42 -19.077 8.693 -3.326 1.00 2.08 H new ATOM 620 N PRO A 43 -17.467 6.314 2.648 1.00 0.32 N ATOM 621 CA PRO A 43 -17.396 5.252 3.657 1.00 0.35 C ATOM 622 C PRO A 43 -16.547 4.077 3.180 1.00 0.31 C ATOM 623 O PRO A 43 -16.544 3.739 1.992 1.00 0.29 O ATOM 624 CB PRO A 43 -18.860 4.836 3.847 1.00 0.47 C ATOM 625 CG PRO A 43 -19.547 5.261 2.598 1.00 0.49 C ATOM 626 CD PRO A 43 -18.839 6.511 2.148 1.00 0.40 C ATOM 0 HA PRO A 43 -16.925 5.586 4.581 1.00 0.35 H new ATOM 0 HB2 PRO A 43 -18.948 3.760 3.999 1.00 0.47 H new ATOM 0 HB3 PRO A 43 -19.297 5.318 4.721 1.00 0.47 H new ATOM 0 HG2 PRO A 43 -19.491 4.483 1.836 1.00 0.49 H new ATOM 0 HG3 PRO A 43 -20.604 5.454 2.779 1.00 0.49 H new ATOM 0 HD2 PRO A 43 -18.862 6.619 1.064 1.00 0.40 H new ATOM 0 HD3 PRO A 43 -19.297 7.407 2.567 1.00 0.40 H new ATOM 634 N LYS A 44 -15.840 3.449 4.118 1.00 0.33 N ATOM 635 CA LYS A 44 -14.841 2.435 3.787 1.00 0.34 C ATOM 636 C LYS A 44 -15.474 1.176 3.209 1.00 0.36 C ATOM 637 O LYS A 44 -14.801 0.383 2.554 1.00 0.44 O ATOM 638 CB LYS A 44 -13.990 2.083 5.018 1.00 0.43 C ATOM 639 CG LYS A 44 -14.761 1.434 6.158 1.00 0.49 C ATOM 640 CD LYS A 44 -13.833 1.055 7.303 1.00 0.66 C ATOM 641 CE LYS A 44 -14.603 0.529 8.503 1.00 1.06 C ATOM 642 NZ LYS A 44 -15.413 1.592 9.153 1.00 1.82 N1+ ATOM 0 H LYS A 44 -15.941 3.626 5.117 1.00 0.33 H new ATOM 0 HA LYS A 44 -14.195 2.863 3.020 1.00 0.34 H new ATOM 0 HB2 LYS A 44 -13.190 1.411 4.709 1.00 0.43 H new ATOM 0 HB3 LYS A 44 -13.517 2.993 5.388 1.00 0.43 H new ATOM 0 HG2 LYS A 44 -15.527 2.120 6.519 1.00 0.49 H new ATOM 0 HG3 LYS A 44 -15.275 0.545 5.793 1.00 0.49 H new ATOM 0 HD2 LYS A 44 -13.127 0.297 6.963 1.00 0.66 H new ATOM 0 HD3 LYS A 44 -13.248 1.925 7.600 1.00 0.66 H new ATOM 0 HE2 LYS A 44 -15.257 -0.283 8.186 1.00 1.06 H new ATOM 0 HE3 LYS A 44 -13.904 0.111 9.228 1.00 1.06 H new ATOM 0 HZ1 LYS A 44 -15.758 1.252 10.073 1.00 1.82 H new ATOM 0 HZ2 LYS A 44 -14.825 2.438 9.295 1.00 1.82 H new ATOM 0 HZ3 LYS A 44 -16.223 1.831 8.546 1.00 1.82 H new ATOM 656 N ALA A 45 -16.764 0.998 3.449 1.00 0.40 N ATOM 657 CA ALA A 45 -17.487 -0.146 2.918 1.00 0.46 C ATOM 658 C ALA A 45 -17.800 0.043 1.436 1.00 0.48 C ATOM 659 O ALA A 45 -18.109 -0.916 0.727 1.00 0.58 O ATOM 660 CB ALA A 45 -18.769 -0.367 3.703 1.00 0.59 C ATOM 0 H ALA A 45 -17.332 1.633 4.009 1.00 0.40 H new ATOM 0 HA ALA A 45 -16.853 -1.026 3.020 1.00 0.46 H new ATOM 0 HB1 ALA A 45 -19.301 -1.226 3.296 1.00 0.59 H new ATOM 0 HB2 ALA A 45 -18.527 -0.552 4.750 1.00 0.59 H new ATOM 0 HB3 ALA A 45 -19.399 0.519 3.628 1.00 0.59 H new ATOM 666 N SER A 46 -17.712 1.281 0.970 1.00 0.49 N ATOM 667 CA SER A 46 -18.036 1.598 -0.411 1.00 0.63 C ATOM 668 C SER A 46 -16.785 2.025 -1.178 1.00 0.47 C ATOM 669 O SER A 46 -16.490 1.487 -2.243 1.00 0.61 O ATOM 670 CB SER A 46 -19.095 2.700 -0.456 1.00 0.83 C ATOM 671 OG SER A 46 -20.195 2.374 0.379 1.00 1.51 O ATOM 0 H SER A 46 -17.419 2.082 1.530 1.00 0.49 H new ATOM 0 HA SER A 46 -18.435 0.704 -0.890 1.00 0.63 H new ATOM 0 HB2 SER A 46 -18.657 3.645 -0.136 1.00 0.83 H new ATOM 0 HB3 SER A 46 -19.439 2.839 -1.481 1.00 0.83 H new ATOM 0 HG SER A 46 -20.861 3.092 0.338 1.00 1.51 H new ATOM 677 N MET A 47 -16.049 2.986 -0.630 1.00 0.27 N ATOM 678 CA MET A 47 -14.828 3.464 -1.265 1.00 0.21 C ATOM 679 C MET A 47 -13.718 3.572 -0.230 1.00 0.17 C ATOM 680 O MET A 47 -13.252 4.670 0.101 1.00 0.19 O ATOM 681 CB MET A 47 -15.047 4.824 -1.932 1.00 0.29 C ATOM 682 CG MET A 47 -13.889 5.259 -2.830 1.00 0.42 C ATOM 683 SD MET A 47 -13.884 4.425 -4.428 1.00 1.13 S ATOM 684 CE MET A 47 -15.278 5.216 -5.229 1.00 0.81 C ATOM 0 H MET A 47 -16.277 3.448 0.251 1.00 0.27 H new ATOM 0 HA MET A 47 -14.543 2.748 -2.036 1.00 0.21 H new ATOM 0 HB2 MET A 47 -15.961 4.786 -2.525 1.00 0.29 H new ATOM 0 HB3 MET A 47 -15.200 5.578 -1.160 1.00 0.29 H new ATOM 0 HG2 MET A 47 -13.945 6.336 -2.989 1.00 0.42 H new ATOM 0 HG3 MET A 47 -12.947 5.060 -2.320 1.00 0.42 H new ATOM 0 HE1 MET A 47 -16.017 4.462 -5.502 1.00 0.81 H new ATOM 0 HE2 MET A 47 -15.729 5.936 -4.546 1.00 0.81 H new ATOM 0 HE3 MET A 47 -14.937 5.732 -6.127 1.00 0.81 H new ATOM 694 N GLY A 48 -13.330 2.432 0.307 1.00 0.14 N ATOM 695 CA GLY A 48 -12.227 2.394 1.235 1.00 0.12 C ATOM 696 C GLY A 48 -10.927 2.185 0.506 1.00 0.11 C ATOM 697 O GLY A 48 -10.913 1.618 -0.585 1.00 0.13 O ATOM 0 H GLY A 48 -13.761 1.528 0.116 1.00 0.14 H new ATOM 0 HA2 GLY A 48 -12.188 3.326 1.800 1.00 0.12 H new ATOM 0 HA3 GLY A 48 -12.379 1.591 1.956 1.00 0.12 H new ATOM 701 N HIS A 49 -9.835 2.657 1.082 1.00 0.11 N ATOM 702 CA HIS A 49 -8.533 2.503 0.443 1.00 0.11 C ATOM 703 C HIS A 49 -7.507 2.007 1.446 1.00 0.12 C ATOM 704 O HIS A 49 -7.577 2.333 2.636 1.00 0.15 O ATOM 705 CB HIS A 49 -8.034 3.823 -0.172 1.00 0.12 C ATOM 706 CG HIS A 49 -8.894 4.392 -1.265 1.00 0.12 C ATOM 707 ND1 HIS A 49 -9.226 3.671 -2.390 1.00 0.13 N ATOM 708 CD2 HIS A 49 -9.432 5.628 -1.360 1.00 0.13 C ATOM 709 CE1 HIS A 49 -9.954 4.488 -3.134 1.00 0.14 C ATOM 710 NE2 HIS A 49 -10.106 5.688 -2.553 1.00 0.14 N ATOM 0 H HIS A 49 -9.819 3.144 1.978 1.00 0.11 H new ATOM 0 HA HIS A 49 -8.656 1.774 -0.358 1.00 0.11 H new ATOM 0 HB2 HIS A 49 -7.948 4.564 0.622 1.00 0.12 H new ATOM 0 HB3 HIS A 49 -7.031 3.663 -0.568 1.00 0.12 H new ATOM 0 HD2 HIS A 49 -9.347 6.421 -0.632 1.00 0.13 H new ATOM 0 HE1 HIS A 49 -10.375 4.221 -4.092 1.00 0.14 H new ATOM 0 HE2 HIS A 49 -10.621 6.486 -2.925 1.00 0.14 H new ATOM 718 N ASN A 50 -6.571 1.210 0.966 1.00 0.12 N ATOM 719 CA ASN A 50 -5.444 0.767 1.768 1.00 0.19 C ATOM 720 C ASN A 50 -4.211 0.669 0.883 1.00 0.24 C ATOM 721 O ASN A 50 -4.319 0.484 -0.325 1.00 0.43 O ATOM 722 CB ASN A 50 -5.730 -0.583 2.452 1.00 0.29 C ATOM 723 CG ASN A 50 -5.879 -1.745 1.481 1.00 0.67 C ATOM 724 OD1 ASN A 50 -6.270 -1.576 0.331 1.00 1.48 O ATOM 725 ND2 ASN A 50 -5.590 -2.941 1.955 1.00 0.69 N ATOM 0 H ASN A 50 -6.569 0.851 0.011 1.00 0.12 H new ATOM 0 HA ASN A 50 -5.271 1.496 2.559 1.00 0.19 H new ATOM 0 HB2 ASN A 50 -4.921 -0.805 3.148 1.00 0.29 H new ATOM 0 HB3 ASN A 50 -6.643 -0.495 3.041 1.00 0.29 H new ATOM 0 HD21 ASN A 50 -5.689 -3.763 1.360 1.00 0.69 H new ATOM 0 HD22 ASN A 50 -5.267 -3.044 2.917 1.00 0.69 H new ATOM 732 N LEU A 51 -3.042 0.826 1.470 1.00 0.17 N ATOM 733 CA LEU A 51 -1.813 0.761 0.707 1.00 0.17 C ATOM 734 C LEU A 51 -0.992 -0.431 1.166 1.00 0.17 C ATOM 735 O LEU A 51 -0.515 -0.477 2.302 1.00 0.20 O ATOM 736 CB LEU A 51 -1.022 2.071 0.843 1.00 0.18 C ATOM 737 CG LEU A 51 0.181 2.223 -0.096 1.00 0.20 C ATOM 738 CD1 LEU A 51 0.411 3.690 -0.427 1.00 0.20 C ATOM 739 CD2 LEU A 51 1.437 1.629 0.532 1.00 0.22 C ATOM 0 H LEU A 51 -2.917 0.999 2.468 1.00 0.17 H new ATOM 0 HA LEU A 51 -2.051 0.632 -0.349 1.00 0.17 H new ATOM 0 HB2 LEU A 51 -1.703 2.904 0.669 1.00 0.18 H new ATOM 0 HB3 LEU A 51 -0.670 2.156 1.871 1.00 0.18 H new ATOM 0 HG LEU A 51 -0.036 1.681 -1.016 1.00 0.20 H new ATOM 0 HD11 LEU A 51 1.268 3.782 -1.094 1.00 0.20 H new ATOM 0 HD12 LEU A 51 -0.475 4.096 -0.916 1.00 0.20 H new ATOM 0 HD13 LEU A 51 0.605 4.244 0.491 1.00 0.20 H new ATOM 0 HD21 LEU A 51 2.277 1.748 -0.152 1.00 0.22 H new ATOM 0 HD22 LEU A 51 1.655 2.144 1.467 1.00 0.22 H new ATOM 0 HD23 LEU A 51 1.278 0.569 0.730 1.00 0.22 H new ATOM 751 N VAL A 52 -0.867 -1.409 0.289 1.00 0.17 N ATOM 752 CA VAL A 52 -0.105 -2.605 0.590 1.00 0.20 C ATOM 753 C VAL A 52 1.153 -2.655 -0.257 1.00 0.22 C ATOM 754 O VAL A 52 1.163 -2.181 -1.392 1.00 0.30 O ATOM 755 CB VAL A 52 -0.936 -3.888 0.349 1.00 0.25 C ATOM 756 CG1 VAL A 52 -2.288 -3.786 1.035 1.00 1.25 C ATOM 757 CG2 VAL A 52 -1.111 -4.161 -1.139 1.00 1.46 C ATOM 0 H VAL A 52 -1.285 -1.398 -0.641 1.00 0.17 H new ATOM 0 HA VAL A 52 0.163 -2.563 1.646 1.00 0.20 H new ATOM 0 HB VAL A 52 -0.389 -4.726 0.781 1.00 0.25 H new ATOM 0 HG11 VAL A 52 -2.858 -4.698 0.854 1.00 1.25 H new ATOM 0 HG12 VAL A 52 -2.143 -3.656 2.107 1.00 1.25 H new ATOM 0 HG13 VAL A 52 -2.835 -2.931 0.636 1.00 1.25 H new ATOM 0 HG21 VAL A 52 -1.699 -5.069 -1.276 1.00 1.46 H new ATOM 0 HG22 VAL A 52 -1.626 -3.321 -1.605 1.00 1.46 H new ATOM 0 HG23 VAL A 52 -0.133 -4.289 -1.603 1.00 1.46 H new ATOM 767 N ILE A 53 2.214 -3.202 0.305 1.00 0.21 N ATOM 768 CA ILE A 53 3.433 -3.432 -0.443 1.00 0.23 C ATOM 769 C ILE A 53 3.752 -4.915 -0.452 1.00 0.19 C ATOM 770 O ILE A 53 3.985 -5.523 0.600 1.00 0.20 O ATOM 771 CB ILE A 53 4.623 -2.628 0.123 1.00 0.31 C ATOM 772 CG1 ILE A 53 4.368 -1.127 -0.069 1.00 0.45 C ATOM 773 CG2 ILE A 53 5.927 -3.050 -0.549 1.00 0.30 C ATOM 774 CD1 ILE A 53 5.509 -0.242 0.382 1.00 0.51 C ATOM 0 H ILE A 53 2.255 -3.496 1.281 1.00 0.21 H new ATOM 0 HA ILE A 53 3.270 -3.085 -1.464 1.00 0.23 H new ATOM 0 HB ILE A 53 4.718 -2.835 1.189 1.00 0.31 H new ATOM 0 HG12 ILE A 53 4.169 -0.936 -1.123 1.00 0.45 H new ATOM 0 HG13 ILE A 53 3.468 -0.849 0.480 1.00 0.45 H new ATOM 0 HG21 ILE A 53 6.753 -2.471 -0.136 1.00 0.30 H new ATOM 0 HG22 ILE A 53 6.102 -4.111 -0.370 1.00 0.30 H new ATOM 0 HG23 ILE A 53 5.858 -2.870 -1.622 1.00 0.30 H new ATOM 0 HD11 ILE A 53 5.248 0.803 0.212 1.00 0.51 H new ATOM 0 HD12 ILE A 53 5.695 -0.401 1.444 1.00 0.51 H new ATOM 0 HD13 ILE A 53 6.407 -0.489 -0.185 1.00 0.51 H new ATOM 786 N ALA A 54 3.740 -5.491 -1.640 1.00 0.22 N ATOM 787 CA ALA A 54 3.914 -6.922 -1.800 1.00 0.27 C ATOM 788 C ALA A 54 4.770 -7.223 -3.017 1.00 0.31 C ATOM 789 O ALA A 54 5.033 -6.345 -3.840 1.00 0.30 O ATOM 790 CB ALA A 54 2.558 -7.600 -1.924 1.00 0.32 C ATOM 0 H ALA A 54 3.610 -4.984 -2.515 1.00 0.22 H new ATOM 0 HA ALA A 54 4.424 -7.312 -0.919 1.00 0.27 H new ATOM 0 HB1 ALA A 54 2.698 -8.674 -2.044 1.00 0.32 H new ATOM 0 HB2 ALA A 54 1.972 -7.408 -1.025 1.00 0.32 H new ATOM 0 HB3 ALA A 54 2.031 -7.204 -2.792 1.00 0.32 H new ATOM 796 N LYS A 55 5.203 -8.468 -3.120 1.00 0.43 N ATOM 797 CA LYS A 55 6.028 -8.902 -4.234 1.00 0.52 C ATOM 798 C LYS A 55 5.180 -9.042 -5.489 1.00 0.53 C ATOM 799 O LYS A 55 4.114 -9.657 -5.464 1.00 0.64 O ATOM 800 CB LYS A 55 6.703 -10.234 -3.898 1.00 0.69 C ATOM 801 CG LYS A 55 7.609 -10.160 -2.680 1.00 1.04 C ATOM 802 CD LYS A 55 8.115 -11.532 -2.264 1.00 1.03 C ATOM 803 CE LYS A 55 9.011 -12.156 -3.325 1.00 1.01 C ATOM 804 NZ LYS A 55 9.543 -13.474 -2.890 1.00 1.46 N1+ ATOM 0 H LYS A 55 4.995 -9.200 -2.441 1.00 0.43 H new ATOM 0 HA LYS A 55 6.800 -8.154 -4.416 1.00 0.52 H new ATOM 0 HB2 LYS A 55 5.936 -10.989 -3.726 1.00 0.69 H new ATOM 0 HB3 LYS A 55 7.287 -10.564 -4.757 1.00 0.69 H new ATOM 0 HG2 LYS A 55 8.457 -9.511 -2.898 1.00 1.04 H new ATOM 0 HG3 LYS A 55 7.066 -9.707 -1.851 1.00 1.04 H new ATOM 0 HD2 LYS A 55 8.667 -11.446 -1.328 1.00 1.03 H new ATOM 0 HD3 LYS A 55 7.266 -12.189 -2.074 1.00 1.03 H new ATOM 0 HE2 LYS A 55 8.448 -12.278 -4.250 1.00 1.01 H new ATOM 0 HE3 LYS A 55 9.840 -11.483 -3.543 1.00 1.01 H new ATOM 0 HZ1 LYS A 55 10.149 -13.868 -3.638 1.00 1.46 H new ATOM 0 HZ2 LYS A 55 10.101 -13.353 -2.021 1.00 1.46 H new ATOM 0 HZ3 LYS A 55 8.752 -14.124 -2.706 1.00 1.46 H new ATOM 818 N ALA A 56 5.674 -8.468 -6.582 1.00 0.49 N ATOM 819 CA ALA A 56 4.959 -8.435 -7.854 1.00 0.52 C ATOM 820 C ALA A 56 4.621 -9.833 -8.359 1.00 0.61 C ATOM 821 O ALA A 56 3.662 -10.014 -9.107 1.00 0.77 O ATOM 822 CB ALA A 56 5.786 -7.695 -8.892 1.00 0.53 C ATOM 0 H ALA A 56 6.585 -8.011 -6.611 1.00 0.49 H new ATOM 0 HA ALA A 56 4.018 -7.911 -7.688 1.00 0.52 H new ATOM 0 HB1 ALA A 56 5.247 -7.674 -9.839 1.00 0.53 H new ATOM 0 HB2 ALA A 56 5.966 -6.674 -8.554 1.00 0.53 H new ATOM 0 HB3 ALA A 56 6.740 -8.205 -9.029 1.00 0.53 H new ATOM 828 N GLU A 57 5.413 -10.813 -7.946 1.00 0.65 N ATOM 829 CA GLU A 57 5.208 -12.198 -8.357 1.00 0.79 C ATOM 830 C GLU A 57 3.953 -12.790 -7.723 1.00 0.71 C ATOM 831 O GLU A 57 3.328 -13.689 -8.288 1.00 0.77 O ATOM 832 CB GLU A 57 6.423 -13.045 -7.980 1.00 1.01 C ATOM 833 CG GLU A 57 7.676 -12.706 -8.768 1.00 1.69 C ATOM 834 CD GLU A 57 8.901 -13.402 -8.222 1.00 2.26 C ATOM 835 OE1 GLU A 57 8.879 -14.644 -8.093 1.00 2.89 O ATOM 836 OE2 GLU A 57 9.896 -12.713 -7.922 1.00 2.58 O1- ATOM 0 H GLU A 57 6.209 -10.674 -7.323 1.00 0.65 H new ATOM 0 HA GLU A 57 5.079 -12.206 -9.439 1.00 0.79 H new ATOM 0 HB2 GLU A 57 6.628 -12.917 -6.917 1.00 1.01 H new ATOM 0 HB3 GLU A 57 6.182 -14.097 -8.133 1.00 1.01 H new ATOM 0 HG2 GLU A 57 7.534 -12.989 -9.811 1.00 1.69 H new ATOM 0 HG3 GLU A 57 7.834 -11.628 -8.749 1.00 1.69 H new ATOM 843 N ASP A 58 3.573 -12.269 -6.567 1.00 0.66 N ATOM 844 CA ASP A 58 2.440 -12.803 -5.816 1.00 0.71 C ATOM 845 C ASP A 58 1.363 -11.745 -5.642 1.00 0.65 C ATOM 846 O ASP A 58 0.482 -11.879 -4.793 1.00 0.65 O ATOM 847 CB ASP A 58 2.894 -13.291 -4.436 1.00 0.88 C ATOM 848 CG ASP A 58 3.620 -14.620 -4.472 1.00 1.36 C ATOM 849 OD1 ASP A 58 4.740 -14.681 -5.014 1.00 2.15 O1- ATOM 850 OD2 ASP A 58 3.074 -15.612 -3.940 1.00 1.46 O ATOM 0 H ASP A 58 4.033 -11.473 -6.124 1.00 0.66 H new ATOM 0 HA ASP A 58 2.030 -13.641 -6.380 1.00 0.71 H new ATOM 0 HB2 ASP A 58 3.548 -12.541 -3.992 1.00 0.88 H new ATOM 0 HB3 ASP A 58 2.023 -13.380 -3.786 1.00 0.88 H new ATOM 855 N MET A 59 1.427 -10.703 -6.462 1.00 0.64 N ATOM 856 CA MET A 59 0.564 -9.541 -6.293 1.00 0.64 C ATOM 857 C MET A 59 -0.899 -9.893 -6.539 1.00 0.60 C ATOM 858 O MET A 59 -1.780 -9.453 -5.800 1.00 0.57 O ATOM 859 CB MET A 59 0.991 -8.404 -7.223 1.00 0.78 C ATOM 860 CG MET A 59 0.556 -7.040 -6.721 1.00 0.58 C ATOM 861 SD MET A 59 1.319 -6.631 -5.140 1.00 0.65 S ATOM 862 CE MET A 59 0.526 -5.075 -4.758 1.00 0.35 C ATOM 0 H MET A 59 2.069 -10.639 -7.252 1.00 0.64 H new ATOM 0 HA MET A 59 0.667 -9.208 -5.260 1.00 0.64 H new ATOM 0 HB2 MET A 59 2.075 -8.417 -7.332 1.00 0.78 H new ATOM 0 HB3 MET A 59 0.569 -8.573 -8.214 1.00 0.78 H new ATOM 0 HG2 MET A 59 0.819 -6.281 -7.458 1.00 0.58 H new ATOM 0 HG3 MET A 59 -0.529 -7.021 -6.616 1.00 0.58 H new ATOM 0 HE1 MET A 59 1.182 -4.478 -4.124 1.00 0.35 H new ATOM 0 HE2 MET A 59 0.324 -4.533 -5.682 1.00 0.35 H new ATOM 0 HE3 MET A 59 -0.412 -5.263 -4.235 1.00 0.35 H new ATOM 872 N ASP A 60 -1.155 -10.703 -7.562 1.00 0.65 N ATOM 873 CA ASP A 60 -2.520 -11.105 -7.889 1.00 0.72 C ATOM 874 C ASP A 60 -3.105 -11.955 -6.774 1.00 0.67 C ATOM 875 O ASP A 60 -4.289 -11.852 -6.452 1.00 0.70 O ATOM 876 CB ASP A 60 -2.579 -11.871 -9.214 1.00 0.87 C ATOM 877 CG ASP A 60 -2.554 -10.955 -10.420 1.00 1.41 C ATOM 878 OD1 ASP A 60 -3.420 -10.060 -10.515 1.00 1.42 O1- ATOM 879 OD2 ASP A 60 -1.652 -11.109 -11.273 1.00 2.27 O ATOM 0 H ASP A 60 -0.440 -11.092 -8.176 1.00 0.65 H new ATOM 0 HA ASP A 60 -3.112 -10.196 -7.997 1.00 0.72 H new ATOM 0 HB2 ASP A 60 -1.736 -12.560 -9.269 1.00 0.87 H new ATOM 0 HB3 ASP A 60 -3.486 -12.475 -9.240 1.00 0.87 H new ATOM 884 N GLY A 61 -2.257 -12.783 -6.179 1.00 0.65 N ATOM 885 CA GLY A 61 -2.680 -13.611 -5.069 1.00 0.66 C ATOM 886 C GLY A 61 -3.075 -12.781 -3.864 1.00 0.59 C ATOM 887 O GLY A 61 -3.936 -13.178 -3.083 1.00 0.63 O ATOM 0 H GLY A 61 -1.279 -12.896 -6.447 1.00 0.65 H new ATOM 0 HA2 GLY A 61 -3.524 -14.228 -5.377 1.00 0.66 H new ATOM 0 HA3 GLY A 61 -1.873 -14.290 -4.794 1.00 0.66 H new ATOM 891 N VAL A 62 -2.448 -11.620 -3.719 1.00 0.52 N ATOM 892 CA VAL A 62 -2.753 -10.717 -2.619 1.00 0.48 C ATOM 893 C VAL A 62 -4.188 -10.209 -2.726 1.00 0.45 C ATOM 894 O VAL A 62 -4.921 -10.177 -1.738 1.00 0.46 O ATOM 895 CB VAL A 62 -1.777 -9.519 -2.581 1.00 0.48 C ATOM 896 CG1 VAL A 62 -2.164 -8.535 -1.488 1.00 0.46 C ATOM 897 CG2 VAL A 62 -0.348 -9.998 -2.371 1.00 0.55 C ATOM 0 H VAL A 62 -1.723 -11.282 -4.352 1.00 0.52 H new ATOM 0 HA VAL A 62 -2.638 -11.280 -1.693 1.00 0.48 H new ATOM 0 HB VAL A 62 -1.838 -9.008 -3.542 1.00 0.48 H new ATOM 0 HG11 VAL A 62 -1.461 -7.702 -1.483 1.00 0.46 H new ATOM 0 HG12 VAL A 62 -3.170 -8.160 -1.676 1.00 0.46 H new ATOM 0 HG13 VAL A 62 -2.138 -9.037 -0.521 1.00 0.46 H new ATOM 0 HG21 VAL A 62 0.324 -9.140 -2.347 1.00 0.55 H new ATOM 0 HG22 VAL A 62 -0.280 -10.538 -1.427 1.00 0.55 H new ATOM 0 HG23 VAL A 62 -0.062 -10.660 -3.189 1.00 0.55 H new ATOM 907 N PHE A 63 -4.593 -9.833 -3.934 1.00 0.45 N ATOM 908 CA PHE A 63 -5.949 -9.343 -4.162 1.00 0.45 C ATOM 909 C PHE A 63 -6.954 -10.481 -4.017 1.00 0.49 C ATOM 910 O PHE A 63 -8.057 -10.291 -3.504 1.00 0.53 O ATOM 911 CB PHE A 63 -6.074 -8.710 -5.554 1.00 0.47 C ATOM 912 CG PHE A 63 -5.072 -7.619 -5.811 1.00 0.39 C ATOM 913 CD1 PHE A 63 -5.041 -6.490 -5.011 1.00 0.31 C ATOM 914 CD2 PHE A 63 -4.161 -7.725 -6.848 1.00 0.48 C ATOM 915 CE1 PHE A 63 -4.120 -5.487 -5.240 1.00 0.30 C ATOM 916 CE2 PHE A 63 -3.238 -6.725 -7.083 1.00 0.46 C ATOM 917 CZ PHE A 63 -3.217 -5.605 -6.276 1.00 0.35 C ATOM 0 H PHE A 63 -4.005 -9.857 -4.767 1.00 0.45 H new ATOM 0 HA PHE A 63 -6.164 -8.580 -3.414 1.00 0.45 H new ATOM 0 HB2 PHE A 63 -5.955 -9.487 -6.309 1.00 0.47 H new ATOM 0 HB3 PHE A 63 -7.079 -8.304 -5.670 1.00 0.47 H new ATOM 0 HD1 PHE A 63 -5.745 -6.392 -4.198 1.00 0.31 H new ATOM 0 HD2 PHE A 63 -4.172 -8.600 -7.481 1.00 0.48 H new ATOM 0 HE1 PHE A 63 -4.107 -4.611 -4.609 1.00 0.30 H new ATOM 0 HE2 PHE A 63 -2.534 -6.819 -7.897 1.00 0.46 H new ATOM 0 HZ PHE A 63 -2.495 -4.822 -6.456 1.00 0.35 H new ATOM 927 N LYS A 64 -6.548 -11.667 -4.451 1.00 0.51 N ATOM 928 CA LYS A 64 -7.404 -12.845 -4.406 1.00 0.57 C ATOM 929 C LYS A 64 -7.714 -13.235 -2.961 1.00 0.57 C ATOM 930 O LYS A 64 -8.866 -13.485 -2.608 1.00 0.61 O ATOM 931 CB LYS A 64 -6.714 -14.002 -5.135 1.00 0.67 C ATOM 932 CG LYS A 64 -7.584 -15.235 -5.316 1.00 1.35 C ATOM 933 CD LYS A 64 -6.821 -16.340 -6.029 1.00 1.76 C ATOM 934 CE LYS A 64 -7.705 -17.541 -6.313 1.00 2.16 C ATOM 935 NZ LYS A 64 -8.793 -17.210 -7.271 1.00 3.03 N1+ ATOM 0 H LYS A 64 -5.622 -11.839 -4.842 1.00 0.51 H new ATOM 0 HA LYS A 64 -8.348 -12.617 -4.902 1.00 0.57 H new ATOM 0 HB2 LYS A 64 -6.387 -13.655 -6.115 1.00 0.67 H new ATOM 0 HB3 LYS A 64 -5.818 -14.282 -4.581 1.00 0.67 H new ATOM 0 HG2 LYS A 64 -7.923 -15.591 -4.343 1.00 1.35 H new ATOM 0 HG3 LYS A 64 -8.475 -14.975 -5.888 1.00 1.35 H new ATOM 0 HD2 LYS A 64 -6.416 -15.957 -6.966 1.00 1.76 H new ATOM 0 HD3 LYS A 64 -5.973 -16.649 -5.418 1.00 1.76 H new ATOM 0 HE2 LYS A 64 -7.099 -18.352 -6.717 1.00 2.16 H new ATOM 0 HE3 LYS A 64 -8.139 -17.902 -5.380 1.00 2.16 H new ATOM 0 HZ1 LYS A 64 -9.225 -18.088 -7.623 1.00 3.03 H new ATOM 0 HZ2 LYS A 64 -9.516 -16.637 -6.791 1.00 3.03 H new ATOM 0 HZ3 LYS A 64 -8.400 -16.673 -8.070 1.00 3.03 H new ATOM 949 N ASP A 65 -6.682 -13.273 -2.128 1.00 0.58 N ATOM 950 CA ASP A 65 -6.846 -13.621 -0.718 1.00 0.62 C ATOM 951 C ASP A 65 -7.392 -12.444 0.076 1.00 0.54 C ATOM 952 O ASP A 65 -7.910 -12.615 1.181 1.00 0.59 O ATOM 953 CB ASP A 65 -5.515 -14.071 -0.112 1.00 0.74 C ATOM 954 CG ASP A 65 -5.120 -15.470 -0.532 1.00 1.35 C ATOM 955 OD1 ASP A 65 -4.534 -15.634 -1.619 1.00 2.28 O1- ATOM 956 OD2 ASP A 65 -5.381 -16.418 0.233 1.00 1.26 O ATOM 0 H ASP A 65 -5.721 -13.067 -2.402 1.00 0.58 H new ATOM 0 HA ASP A 65 -7.560 -14.443 -0.664 1.00 0.62 H new ATOM 0 HB2 ASP A 65 -4.732 -13.373 -0.409 1.00 0.74 H new ATOM 0 HB3 ASP A 65 -5.584 -14.029 0.975 1.00 0.74 H new ATOM 961 N GLY A 66 -7.281 -11.254 -0.496 1.00 0.50 N ATOM 962 CA GLY A 66 -7.708 -10.052 0.189 1.00 0.47 C ATOM 963 C GLY A 66 -9.211 -9.957 0.316 1.00 0.43 C ATOM 964 O GLY A 66 -9.727 -9.453 1.315 1.00 0.40 O ATOM 0 H GLY A 66 -6.900 -11.099 -1.429 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -7.261 -10.027 1.183 1.00 0.47 H new ATOM 0 HA3 GLY A 66 -7.337 -9.180 -0.350 1.00 0.47 H new ATOM 968 N VAL A 67 -9.916 -10.461 -0.688 1.00 0.49 N ATOM 969 CA VAL A 67 -11.373 -10.420 -0.704 1.00 0.52 C ATOM 970 C VAL A 67 -11.953 -11.187 0.485 1.00 0.52 C ATOM 971 O VAL A 67 -12.993 -10.818 1.035 1.00 0.59 O ATOM 972 CB VAL A 67 -11.932 -11.005 -2.022 1.00 0.66 C ATOM 973 CG1 VAL A 67 -13.446 -10.889 -2.073 1.00 1.04 C ATOM 974 CG2 VAL A 67 -11.306 -10.312 -3.223 1.00 0.92 C ATOM 0 H VAL A 67 -9.500 -10.905 -1.506 1.00 0.49 H new ATOM 0 HA VAL A 67 -11.671 -9.374 -0.631 1.00 0.52 H new ATOM 0 HB VAL A 67 -11.672 -12.063 -2.056 1.00 0.66 H new ATOM 0 HG11 VAL A 67 -13.812 -11.308 -3.010 1.00 1.04 H new ATOM 0 HG12 VAL A 67 -13.881 -11.436 -1.237 1.00 1.04 H new ATOM 0 HG13 VAL A 67 -13.733 -9.839 -2.008 1.00 1.04 H new ATOM 0 HG21 VAL A 67 -11.712 -10.737 -4.141 1.00 0.92 H new ATOM 0 HG22 VAL A 67 -11.531 -9.246 -3.186 1.00 0.92 H new ATOM 0 HG23 VAL A 67 -10.226 -10.455 -3.203 1.00 0.92 H new ATOM 984 N GLY A 68 -11.252 -12.235 0.900 1.00 0.50 N ATOM 985 CA GLY A 68 -11.716 -13.050 2.005 1.00 0.53 C ATOM 986 C GLY A 68 -11.247 -12.533 3.352 1.00 0.43 C ATOM 987 O GLY A 68 -11.397 -13.209 4.372 1.00 0.51 O ATOM 0 H GLY A 68 -10.368 -12.535 0.489 1.00 0.50 H new ATOM 0 HA2 GLY A 68 -12.805 -13.085 1.993 1.00 0.53 H new ATOM 0 HA3 GLY A 68 -11.363 -14.072 1.870 1.00 0.53 H new ATOM 991 N ALA A 69 -10.684 -11.331 3.364 1.00 0.38 N ATOM 992 CA ALA A 69 -10.191 -10.730 4.595 1.00 0.32 C ATOM 993 C ALA A 69 -10.843 -9.374 4.835 1.00 0.29 C ATOM 994 O ALA A 69 -10.199 -8.429 5.302 1.00 0.31 O ATOM 995 CB ALA A 69 -8.678 -10.593 4.547 1.00 0.35 C ATOM 0 H ALA A 69 -10.558 -10.753 2.533 1.00 0.38 H new ATOM 0 HA ALA A 69 -10.455 -11.385 5.425 1.00 0.32 H new ATOM 0 HB1 ALA A 69 -8.324 -10.142 5.474 1.00 0.35 H new ATOM 0 HB2 ALA A 69 -8.227 -11.578 4.427 1.00 0.35 H new ATOM 0 HB3 ALA A 69 -8.396 -9.960 3.705 1.00 0.35 H new ATOM 1001 N ALA A 70 -12.132 -9.293 4.525 1.00 0.33 N ATOM 1002 CA ALA A 70 -12.882 -8.046 4.630 1.00 0.41 C ATOM 1003 C ALA A 70 -12.938 -7.537 6.065 1.00 0.50 C ATOM 1004 O ALA A 70 -13.008 -6.333 6.301 1.00 0.62 O ATOM 1005 CB ALA A 70 -14.291 -8.238 4.089 1.00 0.52 C ATOM 0 H ALA A 70 -12.684 -10.085 4.196 1.00 0.33 H new ATOM 0 HA ALA A 70 -12.362 -7.296 4.034 1.00 0.41 H new ATOM 0 HB1 ALA A 70 -14.843 -7.302 4.172 1.00 0.52 H new ATOM 0 HB2 ALA A 70 -14.241 -8.539 3.042 1.00 0.52 H new ATOM 0 HB3 ALA A 70 -14.800 -9.011 4.665 1.00 0.52 H new ATOM 1011 N ASP A 71 -12.886 -8.457 7.016 1.00 0.53 N ATOM 1012 CA ASP A 71 -13.011 -8.111 8.427 1.00 0.70 C ATOM 1013 C ASP A 71 -11.715 -7.527 8.978 1.00 0.64 C ATOM 1014 O ASP A 71 -11.724 -6.836 9.997 1.00 0.84 O ATOM 1015 CB ASP A 71 -13.419 -9.339 9.245 1.00 0.91 C ATOM 1016 CG ASP A 71 -12.338 -10.402 9.300 1.00 1.72 C ATOM 1017 OD1 ASP A 71 -12.003 -10.971 8.240 1.00 2.17 O1- ATOM 1018 OD2 ASP A 71 -11.824 -10.677 10.404 1.00 2.44 O ATOM 0 H ASP A 71 -12.758 -9.453 6.837 1.00 0.53 H new ATOM 0 HA ASP A 71 -13.787 -7.350 8.510 1.00 0.70 H new ATOM 0 HB2 ASP A 71 -13.666 -9.027 10.260 1.00 0.91 H new ATOM 0 HB3 ASP A 71 -14.323 -9.770 8.816 1.00 0.91 H new ATOM 1023 N THR A 72 -10.603 -7.790 8.305 1.00 0.48 N ATOM 1024 CA THR A 72 -9.316 -7.295 8.765 1.00 0.53 C ATOM 1025 C THR A 72 -8.964 -5.976 8.076 1.00 0.65 C ATOM 1026 O THR A 72 -9.096 -4.905 8.668 1.00 1.42 O ATOM 1027 CB THR A 72 -8.201 -8.335 8.529 1.00 0.64 C ATOM 1028 OG1 THR A 72 -8.639 -9.621 8.986 1.00 1.26 O ATOM 1029 CG2 THR A 72 -6.928 -7.953 9.270 1.00 1.46 C ATOM 0 H THR A 72 -10.567 -8.339 7.446 1.00 0.48 H new ATOM 0 HA THR A 72 -9.395 -7.118 9.838 1.00 0.53 H new ATOM 0 HB THR A 72 -7.987 -8.366 7.461 1.00 0.64 H new ATOM 0 HG1 THR A 72 -7.931 -10.281 8.834 1.00 1.26 H new ATOM 0 HG21 THR A 72 -6.160 -8.704 9.085 1.00 1.46 H new ATOM 0 HG22 THR A 72 -6.579 -6.983 8.917 1.00 1.46 H new ATOM 0 HG23 THR A 72 -7.132 -7.898 10.339 1.00 1.46 H new ATOM 1037 N ASP A 73 -8.543 -6.059 6.819 1.00 0.59 N ATOM 1038 CA ASP A 73 -8.200 -4.872 6.035 1.00 0.55 C ATOM 1039 C ASP A 73 -8.037 -5.246 4.570 1.00 0.43 C ATOM 1040 O ASP A 73 -7.331 -4.577 3.818 1.00 0.47 O ATOM 1041 CB ASP A 73 -6.919 -4.200 6.561 1.00 0.69 C ATOM 1042 CG ASP A 73 -5.669 -5.051 6.410 1.00 1.25 C ATOM 1043 OD1 ASP A 73 -5.574 -6.100 7.077 1.00 1.50 O1- ATOM 1044 OD2 ASP A 73 -4.764 -4.656 5.648 1.00 1.66 O ATOM 0 H ASP A 73 -8.430 -6.939 6.317 1.00 0.59 H new ATOM 0 HA ASP A 73 -9.015 -4.155 6.134 1.00 0.55 H new ATOM 0 HB2 ASP A 73 -6.771 -3.258 6.032 1.00 0.69 H new ATOM 0 HB3 ASP A 73 -7.055 -3.956 7.615 1.00 0.69 H new ATOM 1049 N TYR A 74 -8.721 -6.320 4.177 1.00 0.33 N ATOM 1050 CA TYR A 74 -8.628 -6.869 2.824 1.00 0.28 C ATOM 1051 C TYR A 74 -7.213 -7.354 2.529 1.00 0.35 C ATOM 1052 O TYR A 74 -6.768 -7.377 1.382 1.00 0.37 O ATOM 1053 CB TYR A 74 -9.097 -5.860 1.772 1.00 0.32 C ATOM 1054 CG TYR A 74 -10.579 -5.578 1.843 1.00 0.36 C ATOM 1055 CD1 TYR A 74 -11.505 -6.550 1.504 1.00 0.41 C ATOM 1056 CD2 TYR A 74 -11.047 -4.332 2.236 1.00 0.44 C ATOM 1057 CE1 TYR A 74 -12.861 -6.293 1.555 1.00 0.50 C ATOM 1058 CE2 TYR A 74 -12.402 -4.066 2.292 1.00 0.54 C ATOM 1059 CZ TYR A 74 -13.306 -5.068 1.995 1.00 0.57 C ATOM 1060 OH TYR A 74 -14.658 -4.788 2.003 1.00 0.68 O ATOM 0 H TYR A 74 -9.356 -6.834 4.788 1.00 0.33 H new ATOM 0 HA TYR A 74 -9.297 -7.728 2.771 1.00 0.28 H new ATOM 0 HB2 TYR A 74 -8.549 -4.927 1.902 1.00 0.32 H new ATOM 0 HB3 TYR A 74 -8.852 -6.238 0.779 1.00 0.32 H new ATOM 0 HD1 TYR A 74 -11.161 -7.526 1.194 1.00 0.41 H new ATOM 0 HD2 TYR A 74 -10.342 -3.559 2.502 1.00 0.44 H new ATOM 0 HE1 TYR A 74 -13.569 -7.050 1.251 1.00 0.50 H new ATOM 0 HE2 TYR A 74 -12.752 -3.082 2.566 1.00 0.54 H new ATOM 0 HH TYR A 74 -14.802 -3.881 2.344 1.00 0.68 H new ATOM 1070 N VAL A 75 -6.513 -7.725 3.590 1.00 0.45 N ATOM 1071 CA VAL A 75 -5.226 -8.384 3.489 1.00 0.57 C ATOM 1072 C VAL A 75 -5.242 -9.617 4.374 1.00 0.62 C ATOM 1073 O VAL A 75 -5.628 -9.536 5.542 1.00 0.66 O ATOM 1074 CB VAL A 75 -4.067 -7.464 3.926 1.00 0.72 C ATOM 1075 CG1 VAL A 75 -2.743 -8.216 3.914 1.00 1.12 C ATOM 1076 CG2 VAL A 75 -3.990 -6.241 3.029 1.00 1.38 C ATOM 0 H VAL A 75 -6.826 -7.575 4.549 1.00 0.45 H new ATOM 0 HA VAL A 75 -5.062 -8.650 2.445 1.00 0.57 H new ATOM 0 HB VAL A 75 -4.263 -7.134 4.946 1.00 0.72 H new ATOM 0 HG11 VAL A 75 -1.941 -7.546 4.226 1.00 1.12 H new ATOM 0 HG12 VAL A 75 -2.798 -9.061 4.601 1.00 1.12 H new ATOM 0 HG13 VAL A 75 -2.541 -8.580 2.907 1.00 1.12 H new ATOM 0 HG21 VAL A 75 -3.167 -5.604 3.352 1.00 1.38 H new ATOM 0 HG22 VAL A 75 -3.823 -6.555 1.999 1.00 1.38 H new ATOM 0 HG23 VAL A 75 -4.925 -5.685 3.091 1.00 1.38 H new ATOM 1156 N ARG A 81 2.937 -12.831 1.634 1.00 0.61 N ATOM 1157 CA ARG A 81 3.122 -12.153 0.356 1.00 0.73 C ATOM 1158 C ARG A 81 3.262 -10.656 0.576 1.00 0.72 C ATOM 1159 O ARG A 81 3.972 -9.966 -0.153 1.00 0.96 O ATOM 1160 CB ARG A 81 1.934 -12.424 -0.571 1.00 0.87 C ATOM 1161 CG ARG A 81 1.837 -13.861 -1.057 1.00 1.31 C ATOM 1162 CD ARG A 81 0.563 -14.080 -1.858 1.00 1.36 C ATOM 1163 NE ARG A 81 0.578 -15.344 -2.593 1.00 1.55 N ATOM 1164 CZ ARG A 81 -0.522 -16.019 -2.926 1.00 1.73 C ATOM 1165 NH1 ARG A 81 -1.715 -15.572 -2.559 1.00 1.75 N1+ ATOM 1166 NH2 ARG A 81 -0.428 -17.142 -3.623 1.00 2.33 N ATOM 0 HA ARG A 81 4.030 -12.537 -0.109 1.00 0.73 H new ATOM 0 HB2 ARG A 81 1.013 -12.167 -0.048 1.00 0.87 H new ATOM 0 HB3 ARG A 81 2.004 -11.764 -1.436 1.00 0.87 H new ATOM 0 HG2 ARG A 81 2.704 -14.100 -1.673 1.00 1.31 H new ATOM 0 HG3 ARG A 81 1.856 -14.539 -0.204 1.00 1.31 H new ATOM 0 HD2 ARG A 81 -0.294 -14.065 -1.184 1.00 1.36 H new ATOM 0 HD3 ARG A 81 0.432 -13.256 -2.560 1.00 1.36 H new ATOM 0 HE ARG A 81 1.481 -15.731 -2.866 1.00 1.55 H new ATOM 0 HH11 ARG A 81 -1.793 -14.709 -2.020 1.00 1.75 H new ATOM 0 HH12 ARG A 81 -2.555 -16.091 -2.815 1.00 1.75 H new ATOM 0 HH21 ARG A 81 0.488 -17.492 -3.906 1.00 2.33 H new ATOM 0 HH22 ARG A 81 -1.271 -17.657 -3.877 1.00 2.33 H new ATOM 1180 N VAL A 82 2.580 -10.168 1.599 1.00 0.60 N ATOM 1181 CA VAL A 82 2.567 -8.754 1.911 1.00 0.62 C ATOM 1182 C VAL A 82 3.612 -8.438 2.970 1.00 0.58 C ATOM 1183 O VAL A 82 3.688 -9.108 4.000 1.00 0.74 O ATOM 1184 CB VAL A 82 1.177 -8.317 2.414 1.00 0.69 C ATOM 1185 CG1 VAL A 82 1.146 -6.828 2.716 1.00 0.77 C ATOM 1186 CG2 VAL A 82 0.103 -8.676 1.396 1.00 0.78 C ATOM 0 H VAL A 82 2.023 -10.741 2.233 1.00 0.60 H new ATOM 0 HA VAL A 82 2.800 -8.205 0.998 1.00 0.62 H new ATOM 0 HB VAL A 82 0.972 -8.853 3.341 1.00 0.69 H new ATOM 0 HG11 VAL A 82 0.153 -6.549 3.069 1.00 0.77 H new ATOM 0 HG12 VAL A 82 1.883 -6.597 3.486 1.00 0.77 H new ATOM 0 HG13 VAL A 82 1.380 -6.268 1.811 1.00 0.77 H new ATOM 0 HG21 VAL A 82 -0.871 -8.360 1.768 1.00 0.78 H new ATOM 0 HG22 VAL A 82 0.312 -8.171 0.453 1.00 0.78 H new ATOM 0 HG23 VAL A 82 0.098 -9.754 1.237 1.00 0.78 H new ATOM 1196 N VAL A 83 4.426 -7.430 2.697 1.00 0.42 N ATOM 1197 CA VAL A 83 5.460 -7.007 3.627 1.00 0.42 C ATOM 1198 C VAL A 83 4.896 -5.993 4.615 1.00 0.38 C ATOM 1199 O VAL A 83 5.143 -6.074 5.817 1.00 0.43 O ATOM 1200 CB VAL A 83 6.666 -6.390 2.880 1.00 0.47 C ATOM 1201 CG1 VAL A 83 7.725 -5.901 3.857 1.00 0.65 C ATOM 1202 CG2 VAL A 83 7.262 -7.398 1.911 1.00 0.91 C ATOM 0 H VAL A 83 4.389 -6.888 1.834 1.00 0.42 H new ATOM 0 HA VAL A 83 5.804 -7.889 4.168 1.00 0.42 H new ATOM 0 HB VAL A 83 6.308 -5.530 2.314 1.00 0.47 H new ATOM 0 HG11 VAL A 83 8.561 -5.472 3.304 1.00 0.65 H new ATOM 0 HG12 VAL A 83 7.295 -5.142 4.510 1.00 0.65 H new ATOM 0 HG13 VAL A 83 8.080 -6.738 4.458 1.00 0.65 H new ATOM 0 HG21 VAL A 83 8.109 -6.948 1.394 1.00 0.91 H new ATOM 0 HG22 VAL A 83 7.598 -8.277 2.461 1.00 0.91 H new ATOM 0 HG23 VAL A 83 6.507 -7.693 1.182 1.00 0.91 H new ATOM 1212 N ALA A 84 4.123 -5.051 4.098 1.00 0.35 N ATOM 1213 CA ALA A 84 3.511 -4.021 4.920 1.00 0.34 C ATOM 1214 C ALA A 84 2.169 -3.610 4.333 1.00 0.31 C ATOM 1215 O ALA A 84 1.978 -3.669 3.116 1.00 0.31 O ATOM 1216 CB ALA A 84 4.434 -2.818 5.037 1.00 0.36 C ATOM 0 H ALA A 84 3.904 -4.979 3.104 1.00 0.35 H new ATOM 0 HA ALA A 84 3.344 -4.423 5.919 1.00 0.34 H new ATOM 0 HB1 ALA A 84 3.961 -2.055 5.656 1.00 0.36 H new ATOM 0 HB2 ALA A 84 5.375 -3.124 5.494 1.00 0.36 H new ATOM 0 HB3 ALA A 84 4.629 -2.411 4.045 1.00 0.36 H new ATOM 1222 N HIS A 85 1.242 -3.208 5.193 1.00 0.30 N ATOM 1223 CA HIS A 85 -0.094 -2.818 4.752 1.00 0.28 C ATOM 1224 C HIS A 85 -0.761 -1.910 5.773 1.00 0.28 C ATOM 1225 O HIS A 85 -0.679 -2.150 6.977 1.00 0.36 O ATOM 1226 CB HIS A 85 -0.984 -4.048 4.479 1.00 0.31 C ATOM 1227 CG HIS A 85 -1.103 -5.028 5.618 1.00 0.78 C ATOM 1228 ND1 HIS A 85 -2.297 -5.321 6.238 1.00 0.86 N ATOM 1229 CD2 HIS A 85 -0.175 -5.817 6.212 1.00 1.53 C ATOM 1230 CE1 HIS A 85 -2.098 -6.244 7.160 1.00 1.53 C ATOM 1231 NE2 HIS A 85 -0.817 -6.566 7.165 1.00 1.96 N ATOM 0 H HIS A 85 1.389 -3.143 6.200 1.00 0.30 H new ATOM 0 HA HIS A 85 0.024 -2.270 3.817 1.00 0.28 H new ATOM 0 HB2 HIS A 85 -1.983 -3.701 4.216 1.00 0.31 H new ATOM 0 HB3 HIS A 85 -0.590 -4.574 3.610 1.00 0.31 H new ATOM 0 HD1 HIS A 85 -3.196 -4.891 6.019 1.00 0.86 H new ATOM 0 HD2 HIS A 85 0.879 -5.850 5.978 1.00 1.53 H new ATOM 0 HE1 HIS A 85 -2.856 -6.666 7.803 1.00 1.53 H new ATOM 1240 N THR A 86 -1.409 -0.865 5.279 1.00 0.25 N ATOM 1241 CA THR A 86 -2.141 0.058 6.131 1.00 0.27 C ATOM 1242 C THR A 86 -3.533 -0.489 6.412 1.00 0.31 C ATOM 1243 O THR A 86 -4.035 -1.328 5.662 1.00 0.50 O ATOM 1244 CB THR A 86 -2.287 1.442 5.463 1.00 0.24 C ATOM 1245 OG1 THR A 86 -2.977 1.308 4.214 1.00 0.27 O ATOM 1246 CG2 THR A 86 -0.936 2.097 5.226 1.00 0.29 C ATOM 0 H THR A 86 -1.442 -0.635 4.286 1.00 0.25 H new ATOM 0 HA THR A 86 -1.579 0.167 7.058 1.00 0.27 H new ATOM 0 HB THR A 86 -2.858 2.078 6.139 1.00 0.24 H new ATOM 0 HG1 THR A 86 -3.210 2.196 3.872 1.00 0.27 H new ATOM 0 HG21 THR A 86 -1.081 3.069 4.754 1.00 0.29 H new ATOM 0 HG22 THR A 86 -0.423 2.229 6.179 1.00 0.29 H new ATOM 0 HG23 THR A 86 -0.334 1.464 4.574 1.00 0.29 H new ATOM 1254 N LYS A 87 -4.155 -0.014 7.481 1.00 0.29 N ATOM 1255 CA LYS A 87 -5.530 -0.385 7.779 1.00 0.32 C ATOM 1256 C LYS A 87 -6.464 0.167 6.711 1.00 0.29 C ATOM 1257 O LYS A 87 -6.190 1.212 6.116 1.00 0.35 O ATOM 1258 CB LYS A 87 -5.949 0.140 9.155 1.00 0.40 C ATOM 1259 CG LYS A 87 -5.238 -0.544 10.314 1.00 1.07 C ATOM 1260 CD LYS A 87 -5.717 -0.014 11.658 1.00 1.29 C ATOM 1261 CE LYS A 87 -7.217 -0.200 11.846 1.00 1.83 C ATOM 1262 NZ LYS A 87 -7.626 -1.627 11.753 1.00 2.85 N1+ ATOM 0 H LYS A 87 -3.732 0.626 8.153 1.00 0.29 H new ATOM 0 HA LYS A 87 -5.596 -1.473 7.788 1.00 0.32 H new ATOM 0 HB2 LYS A 87 -5.752 1.211 9.201 1.00 0.40 H new ATOM 0 HB3 LYS A 87 -7.025 0.009 9.272 1.00 0.40 H new ATOM 0 HG2 LYS A 87 -5.411 -1.619 10.264 1.00 1.07 H new ATOM 0 HG3 LYS A 87 -4.163 -0.390 10.224 1.00 1.07 H new ATOM 0 HD2 LYS A 87 -5.185 -0.527 12.460 1.00 1.29 H new ATOM 0 HD3 LYS A 87 -5.471 1.045 11.738 1.00 1.29 H new ATOM 0 HE2 LYS A 87 -7.511 0.197 12.818 1.00 1.83 H new ATOM 0 HE3 LYS A 87 -7.750 0.378 11.091 1.00 1.83 H new ATOM 0 HZ1 LYS A 87 -8.631 -1.717 12.004 1.00 2.85 H new ATOM 0 HZ2 LYS A 87 -7.480 -1.967 10.781 1.00 2.85 H new ATOM 0 HZ3 LYS A 87 -7.053 -2.196 12.409 1.00 2.85 H new ATOM 1276 N LEU A 88 -7.555 -0.544 6.469 1.00 0.30 N ATOM 1277 CA LEU A 88 -8.537 -0.137 5.476 1.00 0.37 C ATOM 1278 C LEU A 88 -9.295 1.078 6.000 1.00 0.36 C ATOM 1279 O LEU A 88 -10.159 0.959 6.870 1.00 0.50 O ATOM 1280 CB LEU A 88 -9.487 -1.312 5.180 1.00 0.52 C ATOM 1281 CG LEU A 88 -10.312 -1.225 3.883 1.00 0.56 C ATOM 1282 CD1 LEU A 88 -11.446 -0.219 4.003 1.00 1.24 C ATOM 1283 CD2 LEU A 88 -9.417 -0.878 2.699 1.00 0.92 C ATOM 0 H LEU A 88 -7.783 -1.413 6.952 1.00 0.30 H new ATOM 0 HA LEU A 88 -8.046 0.138 4.543 1.00 0.37 H new ATOM 0 HB2 LEU A 88 -8.896 -2.227 5.146 1.00 0.52 H new ATOM 0 HB3 LEU A 88 -10.178 -1.410 6.017 1.00 0.52 H new ATOM 0 HG LEU A 88 -10.756 -2.206 3.713 1.00 0.56 H new ATOM 0 HD11 LEU A 88 -12.004 -0.187 3.067 1.00 1.24 H new ATOM 0 HD12 LEU A 88 -12.112 -0.516 4.813 1.00 1.24 H new ATOM 0 HD13 LEU A 88 -11.036 0.768 4.215 1.00 1.24 H new ATOM 0 HD21 LEU A 88 -10.019 -0.821 1.792 1.00 0.92 H new ATOM 0 HD22 LEU A 88 -8.936 0.084 2.876 1.00 0.92 H new ATOM 0 HD23 LEU A 88 -8.655 -1.648 2.581 1.00 0.92 H new ATOM 1295 N ILE A 89 -8.958 2.245 5.476 1.00 0.31 N ATOM 1296 CA ILE A 89 -9.480 3.497 6.002 1.00 0.31 C ATOM 1297 C ILE A 89 -10.605 4.054 5.145 1.00 0.33 C ATOM 1298 O ILE A 89 -10.616 3.899 3.920 1.00 0.35 O ATOM 1299 CB ILE A 89 -8.373 4.563 6.131 1.00 0.27 C ATOM 1300 CG1 ILE A 89 -7.612 4.720 4.807 1.00 0.23 C ATOM 1301 CG2 ILE A 89 -7.425 4.199 7.264 1.00 0.28 C ATOM 1302 CD1 ILE A 89 -6.571 5.819 4.829 1.00 0.21 C ATOM 0 H ILE A 89 -8.324 2.352 4.685 1.00 0.31 H new ATOM 0 HA ILE A 89 -9.875 3.265 6.991 1.00 0.31 H new ATOM 0 HB ILE A 89 -8.837 5.521 6.364 1.00 0.27 H new ATOM 0 HG12 ILE A 89 -7.125 3.776 4.564 1.00 0.23 H new ATOM 0 HG13 ILE A 89 -8.327 4.925 4.010 1.00 0.23 H new ATOM 0 HG21 ILE A 89 -6.647 4.958 7.346 1.00 0.28 H new ATOM 0 HG22 ILE A 89 -7.981 4.146 8.200 1.00 0.28 H new ATOM 0 HG23 ILE A 89 -6.967 3.232 7.058 1.00 0.28 H new ATOM 0 HD11 ILE A 89 -6.075 5.870 3.860 1.00 0.21 H new ATOM 0 HD12 ILE A 89 -7.054 6.773 5.040 1.00 0.21 H new ATOM 0 HD13 ILE A 89 -5.834 5.606 5.603 1.00 0.21 H new ATOM 1314 N GLY A 90 -11.554 4.695 5.812 1.00 0.34 N ATOM 1315 CA GLY A 90 -12.648 5.344 5.130 1.00 0.37 C ATOM 1316 C GLY A 90 -12.389 6.821 4.923 1.00 0.51 C ATOM 1317 O GLY A 90 -11.239 7.266 4.942 1.00 0.79 O ATOM 0 H GLY A 90 -11.582 4.776 6.828 1.00 0.34 H new ATOM 0 HA2 GLY A 90 -12.809 4.865 4.164 1.00 0.37 H new ATOM 0 HA3 GLY A 90 -13.564 5.214 5.707 1.00 0.37 H new ATOM 1321 N GLY A 91 -13.453 7.582 4.743 1.00 0.60 N ATOM 1322 CA GLY A 91 -13.320 8.992 4.447 1.00 0.81 C ATOM 1323 C GLY A 91 -12.912 9.813 5.650 1.00 0.57 C ATOM 1324 O GLY A 91 -13.558 9.757 6.696 1.00 0.70 O ATOM 0 H GLY A 91 -14.415 7.247 4.797 1.00 0.60 H new ATOM 0 HA2 GLY A 91 -12.581 9.123 3.657 1.00 0.81 H new ATOM 0 HA3 GLY A 91 -14.268 9.368 4.062 1.00 0.81 H new ATOM 1328 N GLY A 92 -11.827 10.559 5.506 1.00 0.54 N ATOM 1329 CA GLY A 92 -11.388 11.449 6.560 1.00 0.56 C ATOM 1330 C GLY A 92 -10.432 10.780 7.521 1.00 0.52 C ATOM 1331 O GLY A 92 -9.966 11.403 8.475 1.00 0.80 O ATOM 0 H GLY A 92 -11.239 10.563 4.672 1.00 0.54 H new ATOM 0 HA2 GLY A 92 -10.904 12.320 6.118 1.00 0.56 H new ATOM 0 HA3 GLY A 92 -12.256 11.812 7.110 1.00 0.56 H new ATOM 1335 N GLU A 93 -10.130 9.515 7.269 1.00 0.34 N ATOM 1336 CA GLU A 93 -9.247 8.757 8.142 1.00 0.27 C ATOM 1337 C GLU A 93 -7.907 8.509 7.458 1.00 0.23 C ATOM 1338 O GLU A 93 -7.767 8.722 6.249 1.00 0.29 O ATOM 1339 CB GLU A 93 -9.899 7.433 8.540 1.00 0.30 C ATOM 1340 CG GLU A 93 -11.153 7.601 9.388 1.00 0.38 C ATOM 1341 CD GLU A 93 -10.872 8.217 10.744 1.00 1.32 C ATOM 1342 OE1 GLU A 93 -10.915 9.461 10.863 1.00 2.34 O1- ATOM 1343 OE2 GLU A 93 -10.613 7.458 11.702 1.00 1.33 O ATOM 0 H GLU A 93 -10.483 8.992 6.468 1.00 0.34 H new ATOM 0 HA GLU A 93 -9.070 9.339 9.046 1.00 0.27 H new ATOM 0 HB2 GLU A 93 -10.153 6.877 7.638 1.00 0.30 H new ATOM 0 HB3 GLU A 93 -9.175 6.833 9.091 1.00 0.30 H new ATOM 0 HG2 GLU A 93 -11.867 8.226 8.852 1.00 0.38 H new ATOM 0 HG3 GLU A 93 -11.624 6.628 9.528 1.00 0.38 H new ATOM 1350 N GLU A 94 -6.931 8.065 8.234 1.00 0.21 N ATOM 1351 CA GLU A 94 -5.580 7.875 7.733 1.00 0.21 C ATOM 1352 C GLU A 94 -4.889 6.734 8.474 1.00 0.22 C ATOM 1353 O GLU A 94 -5.278 6.381 9.587 1.00 0.28 O ATOM 1354 CB GLU A 94 -4.785 9.179 7.884 1.00 0.25 C ATOM 1355 CG GLU A 94 -4.695 9.682 9.314 1.00 0.83 C ATOM 1356 CD GLU A 94 -4.062 11.050 9.399 1.00 1.27 C ATOM 1357 OE1 GLU A 94 -2.823 11.131 9.513 1.00 1.86 O ATOM 1358 OE2 GLU A 94 -4.796 12.056 9.361 1.00 1.67 O1- ATOM 0 H GLU A 94 -7.051 7.828 9.219 1.00 0.21 H new ATOM 0 HA GLU A 94 -5.627 7.610 6.677 1.00 0.21 H new ATOM 0 HB2 GLU A 94 -3.777 9.025 7.499 1.00 0.25 H new ATOM 0 HB3 GLU A 94 -5.248 9.949 7.267 1.00 0.25 H new ATOM 0 HG2 GLU A 94 -5.694 9.718 9.748 1.00 0.83 H new ATOM 0 HG3 GLU A 94 -4.114 8.977 9.909 1.00 0.83 H new ATOM 1365 N SER A 95 -3.874 6.153 7.849 1.00 0.22 N ATOM 1366 CA SER A 95 -3.126 5.059 8.454 1.00 0.27 C ATOM 1367 C SER A 95 -1.698 5.059 7.915 1.00 0.23 C ATOM 1368 O SER A 95 -1.431 5.640 6.865 1.00 0.29 O ATOM 1369 CB SER A 95 -3.820 3.719 8.169 1.00 0.37 C ATOM 1370 OG SER A 95 -3.198 2.650 8.863 1.00 1.35 O ATOM 0 H SER A 95 -3.549 6.422 6.920 1.00 0.22 H new ATOM 0 HA SER A 95 -3.092 5.197 9.535 1.00 0.27 H new ATOM 0 HB2 SER A 95 -4.868 3.782 8.461 1.00 0.37 H new ATOM 0 HB3 SER A 95 -3.799 3.519 7.098 1.00 0.37 H new ATOM 0 HG SER A 95 -3.847 2.229 9.465 1.00 1.35 H new ATOM 1376 N SER A 96 -0.781 4.426 8.635 1.00 0.28 N ATOM 1377 CA SER A 96 0.621 4.415 8.245 1.00 0.25 C ATOM 1378 C SER A 96 1.232 3.031 8.431 1.00 0.27 C ATOM 1379 O SER A 96 0.752 2.236 9.239 1.00 0.35 O ATOM 1380 CB SER A 96 1.406 5.436 9.075 1.00 0.29 C ATOM 1381 OG SER A 96 0.855 6.736 8.951 1.00 1.00 O ATOM 0 H SER A 96 -0.984 3.913 9.493 1.00 0.28 H new ATOM 0 HA SER A 96 0.678 4.680 7.189 1.00 0.25 H new ATOM 0 HB2 SER A 96 1.402 5.136 10.123 1.00 0.29 H new ATOM 0 HB3 SER A 96 2.447 5.448 8.751 1.00 0.29 H new ATOM 0 HG SER A 96 1.456 7.297 8.418 1.00 1.00 H new ATOM 1387 N LEU A 97 2.288 2.753 7.681 1.00 0.22 N ATOM 1388 CA LEU A 97 3.027 1.506 7.824 1.00 0.25 C ATOM 1389 C LEU A 97 4.523 1.787 7.846 1.00 0.24 C ATOM 1390 O LEU A 97 4.968 2.843 7.390 1.00 0.21 O ATOM 1391 CB LEU A 97 2.671 0.524 6.691 1.00 0.26 C ATOM 1392 CG LEU A 97 2.935 1.010 5.250 1.00 0.23 C ATOM 1393 CD1 LEU A 97 4.410 0.902 4.879 1.00 0.23 C ATOM 1394 CD2 LEU A 97 2.098 0.219 4.257 1.00 0.25 C ATOM 0 H LEU A 97 2.655 3.378 6.963 1.00 0.22 H new ATOM 0 HA LEU A 97 2.745 1.041 8.769 1.00 0.25 H new ATOM 0 HB2 LEU A 97 3.233 -0.397 6.849 1.00 0.26 H new ATOM 0 HB3 LEU A 97 1.614 0.272 6.778 1.00 0.26 H new ATOM 0 HG LEU A 97 2.650 2.061 5.207 1.00 0.23 H new ATOM 0 HD11 LEU A 97 4.555 1.254 3.857 1.00 0.23 H new ATOM 0 HD12 LEU A 97 5.002 1.513 5.560 1.00 0.23 H new ATOM 0 HD13 LEU A 97 4.729 -0.138 4.954 1.00 0.23 H new ATOM 0 HD21 LEU A 97 2.298 0.576 3.247 1.00 0.25 H new ATOM 0 HD22 LEU A 97 2.355 -0.838 4.326 1.00 0.25 H new ATOM 0 HD23 LEU A 97 1.041 0.351 4.486 1.00 0.25 H new ATOM 1406 N THR A 98 5.287 0.850 8.379 1.00 0.31 N ATOM 1407 CA THR A 98 6.736 0.948 8.387 1.00 0.31 C ATOM 1408 C THR A 98 7.356 -0.344 7.874 1.00 0.32 C ATOM 1409 O THR A 98 6.865 -1.433 8.170 1.00 0.41 O ATOM 1410 CB THR A 98 7.275 1.243 9.797 1.00 0.37 C ATOM 1411 OG1 THR A 98 6.539 0.492 10.771 1.00 1.14 O ATOM 1412 CG2 THR A 98 7.194 2.726 10.117 1.00 0.79 C ATOM 0 H THR A 98 4.923 0.004 8.817 1.00 0.31 H new ATOM 0 HA THR A 98 7.010 1.775 7.732 1.00 0.31 H new ATOM 0 HB THR A 98 8.323 0.945 9.827 1.00 0.37 H new ATOM 0 HG1 THR A 98 6.890 0.684 11.666 1.00 1.14 H new ATOM 0 HG21 THR A 98 7.582 2.904 11.120 1.00 0.79 H new ATOM 0 HG22 THR A 98 7.786 3.287 9.394 1.00 0.79 H new ATOM 0 HG23 THR A 98 6.155 3.053 10.067 1.00 0.79 H new ATOM 1420 N LEU A 99 8.423 -0.219 7.103 1.00 0.30 N ATOM 1421 CA LEU A 99 9.097 -1.383 6.545 1.00 0.34 C ATOM 1422 C LEU A 99 10.601 -1.156 6.474 1.00 0.32 C ATOM 1423 O LEU A 99 11.070 -0.014 6.541 1.00 0.29 O ATOM 1424 CB LEU A 99 8.527 -1.704 5.154 1.00 0.37 C ATOM 1425 CG LEU A 99 8.619 -0.580 4.114 1.00 0.37 C ATOM 1426 CD1 LEU A 99 9.959 -0.603 3.393 1.00 0.42 C ATOM 1427 CD2 LEU A 99 7.483 -0.690 3.114 1.00 0.49 C ATOM 0 H LEU A 99 8.842 0.675 6.848 1.00 0.30 H new ATOM 0 HA LEU A 99 8.919 -2.236 7.200 1.00 0.34 H new ATOM 0 HB2 LEU A 99 9.048 -2.578 4.763 1.00 0.37 H new ATOM 0 HB3 LEU A 99 7.479 -1.982 5.268 1.00 0.37 H new ATOM 0 HG LEU A 99 8.536 0.370 4.641 1.00 0.37 H new ATOM 0 HD11 LEU A 99 9.993 0.205 2.663 1.00 0.42 H new ATOM 0 HD12 LEU A 99 10.764 -0.473 4.117 1.00 0.42 H new ATOM 0 HD13 LEU A 99 10.081 -1.558 2.883 1.00 0.42 H new ATOM 0 HD21 LEU A 99 7.563 0.115 2.383 1.00 0.49 H new ATOM 0 HD22 LEU A 99 7.540 -1.651 2.603 1.00 0.49 H new ATOM 0 HD23 LEU A 99 6.530 -0.612 3.636 1.00 0.49 H new ATOM 1439 N ASP A 100 11.343 -2.248 6.348 1.00 0.38 N ATOM 1440 CA ASP A 100 12.793 -2.192 6.236 1.00 0.40 C ATOM 1441 C ASP A 100 13.202 -2.174 4.766 1.00 0.38 C ATOM 1442 O ASP A 100 12.871 -3.091 4.011 1.00 0.42 O ATOM 1443 CB ASP A 100 13.424 -3.402 6.928 1.00 0.50 C ATOM 1444 CG ASP A 100 14.913 -3.235 7.155 1.00 1.26 C ATOM 1445 OD1 ASP A 100 15.665 -3.097 6.170 1.00 2.08 O1- ATOM 1446 OD2 ASP A 100 15.334 -3.236 8.333 1.00 1.72 O ATOM 0 H ASP A 100 10.959 -3.192 6.321 1.00 0.38 H new ATOM 0 HA ASP A 100 13.145 -1.281 6.720 1.00 0.40 H new ATOM 0 HB2 ASP A 100 12.931 -3.566 7.886 1.00 0.50 H new ATOM 0 HB3 ASP A 100 13.250 -4.292 6.324 1.00 0.50 H new ATOM 1451 N PRO A 101 13.928 -1.126 4.339 1.00 0.38 N ATOM 1452 CA PRO A 101 14.351 -0.960 2.941 1.00 0.41 C ATOM 1453 C PRO A 101 15.196 -2.120 2.415 1.00 0.39 C ATOM 1454 O PRO A 101 15.207 -2.389 1.213 1.00 0.43 O ATOM 1455 CB PRO A 101 15.184 0.324 2.958 1.00 0.46 C ATOM 1456 CG PRO A 101 14.755 1.051 4.184 1.00 0.53 C ATOM 1457 CD PRO A 101 14.381 -0.005 5.183 1.00 0.43 C ATOM 0 HA PRO A 101 13.485 -0.925 2.280 1.00 0.41 H new ATOM 0 HB2 PRO A 101 16.251 0.101 2.985 1.00 0.46 H new ATOM 0 HB3 PRO A 101 15.006 0.921 2.064 1.00 0.46 H new ATOM 0 HG2 PRO A 101 15.559 1.681 4.565 1.00 0.53 H new ATOM 0 HG3 PRO A 101 13.909 1.706 3.973 1.00 0.53 H new ATOM 0 HD2 PRO A 101 15.230 -0.288 5.806 1.00 0.43 H new ATOM 0 HD3 PRO A 101 13.593 0.337 5.854 1.00 0.43 H new ATOM 1465 N ALA A 102 15.883 -2.821 3.311 1.00 0.42 N ATOM 1466 CA ALA A 102 16.769 -3.906 2.907 1.00 0.48 C ATOM 1467 C ALA A 102 15.967 -5.127 2.476 1.00 0.46 C ATOM 1468 O ALA A 102 16.479 -6.016 1.791 1.00 0.49 O ATOM 1469 CB ALA A 102 17.726 -4.265 4.031 1.00 0.62 C ATOM 0 H ALA A 102 15.844 -2.658 4.317 1.00 0.42 H new ATOM 0 HA ALA A 102 17.355 -3.565 2.054 1.00 0.48 H new ATOM 0 HB1 ALA A 102 18.378 -5.077 3.708 1.00 0.62 H new ATOM 0 HB2 ALA A 102 18.330 -3.394 4.287 1.00 0.62 H new ATOM 0 HB3 ALA A 102 17.158 -4.582 4.905 1.00 0.62 H new ATOM 1475 N LYS A 103 14.699 -5.155 2.865 1.00 0.47 N ATOM 1476 CA LYS A 103 13.807 -6.241 2.489 1.00 0.52 C ATOM 1477 C LYS A 103 13.327 -6.054 1.057 1.00 0.52 C ATOM 1478 O LYS A 103 12.919 -7.007 0.393 1.00 0.69 O ATOM 1479 CB LYS A 103 12.608 -6.301 3.438 1.00 0.60 C ATOM 1480 CG LYS A 103 12.966 -6.677 4.868 1.00 1.28 C ATOM 1481 CD LYS A 103 13.422 -8.123 4.966 1.00 1.53 C ATOM 1482 CE LYS A 103 13.700 -8.524 6.405 1.00 2.13 C ATOM 1483 NZ LYS A 103 14.062 -9.960 6.521 1.00 2.92 N1+ ATOM 0 H LYS A 103 14.265 -4.435 3.443 1.00 0.47 H new ATOM 0 HA LYS A 103 14.356 -7.180 2.560 1.00 0.52 H new ATOM 0 HB2 LYS A 103 12.113 -5.330 3.442 1.00 0.60 H new ATOM 0 HB3 LYS A 103 11.889 -7.024 3.053 1.00 0.60 H new ATOM 0 HG2 LYS A 103 13.756 -6.020 5.231 1.00 1.28 H new ATOM 0 HG3 LYS A 103 12.101 -6.523 5.513 1.00 1.28 H new ATOM 0 HD2 LYS A 103 12.656 -8.776 4.547 1.00 1.53 H new ATOM 0 HD3 LYS A 103 14.323 -8.263 4.368 1.00 1.53 H new ATOM 0 HE2 LYS A 103 14.510 -7.912 6.802 1.00 2.13 H new ATOM 0 HE3 LYS A 103 12.819 -8.321 7.015 1.00 2.13 H new ATOM 0 HZ1 LYS A 103 14.244 -10.193 7.518 1.00 2.92 H new ATOM 0 HZ2 LYS A 103 13.279 -10.545 6.166 1.00 2.92 H new ATOM 0 HZ3 LYS A 103 14.917 -10.149 5.960 1.00 2.92 H new ATOM 1497 N LEU A 104 13.404 -4.821 0.574 1.00 0.43 N ATOM 1498 CA LEU A 104 12.916 -4.495 -0.757 1.00 0.44 C ATOM 1499 C LEU A 104 13.983 -4.770 -1.807 1.00 0.47 C ATOM 1500 O LEU A 104 13.733 -4.666 -3.007 1.00 0.51 O ATOM 1501 CB LEU A 104 12.478 -3.031 -0.828 1.00 0.43 C ATOM 1502 CG LEU A 104 11.397 -2.619 0.179 1.00 0.70 C ATOM 1503 CD1 LEU A 104 10.928 -1.201 -0.099 1.00 1.22 C ATOM 1504 CD2 LEU A 104 10.220 -3.589 0.152 1.00 1.30 C ATOM 0 H LEU A 104 13.800 -4.032 1.084 1.00 0.43 H new ATOM 0 HA LEU A 104 12.054 -5.130 -0.962 1.00 0.44 H new ATOM 0 HB2 LEU A 104 13.353 -2.400 -0.675 1.00 0.43 H new ATOM 0 HB3 LEU A 104 12.110 -2.828 -1.834 1.00 0.43 H new ATOM 0 HG LEU A 104 11.834 -2.653 1.177 1.00 0.70 H new ATOM 0 HD11 LEU A 104 10.161 -0.923 0.624 1.00 1.22 H new ATOM 0 HD12 LEU A 104 11.771 -0.516 -0.015 1.00 1.22 H new ATOM 0 HD13 LEU A 104 10.515 -1.145 -1.106 1.00 1.22 H new ATOM 0 HD21 LEU A 104 9.470 -3.271 0.876 1.00 1.30 H new ATOM 0 HD22 LEU A 104 9.780 -3.600 -0.845 1.00 1.30 H new ATOM 0 HD23 LEU A 104 10.568 -4.590 0.406 1.00 1.30 H new ATOM 1516 N ALA A 105 15.171 -5.127 -1.350 1.00 0.55 N ATOM 1517 CA ALA A 105 16.276 -5.428 -2.248 1.00 0.63 C ATOM 1518 C ALA A 105 16.296 -6.910 -2.602 1.00 0.72 C ATOM 1519 O ALA A 105 17.180 -7.380 -3.317 1.00 1.08 O ATOM 1520 CB ALA A 105 17.596 -5.015 -1.616 1.00 0.73 C ATOM 0 H ALA A 105 15.397 -5.216 -0.359 1.00 0.55 H new ATOM 0 HA ALA A 105 16.136 -4.860 -3.168 1.00 0.63 H new ATOM 0 HB1 ALA A 105 18.414 -5.246 -2.298 1.00 0.73 H new ATOM 0 HB2 ALA A 105 17.583 -3.944 -1.414 1.00 0.73 H new ATOM 0 HB3 ALA A 105 17.738 -5.559 -0.682 1.00 0.73 H new ATOM 1526 N ASP A 106 15.315 -7.641 -2.096 1.00 0.69 N ATOM 1527 CA ASP A 106 15.233 -9.076 -2.337 1.00 0.81 C ATOM 1528 C ASP A 106 14.247 -9.391 -3.459 1.00 0.82 C ATOM 1529 O ASP A 106 14.190 -10.517 -3.953 1.00 1.27 O ATOM 1530 CB ASP A 106 14.826 -9.805 -1.051 1.00 1.07 C ATOM 1531 CG ASP A 106 14.781 -11.312 -1.221 1.00 1.45 C ATOM 1532 OD1 ASP A 106 15.856 -11.939 -1.308 1.00 1.96 O ATOM 1533 OD2 ASP A 106 13.668 -11.875 -1.270 1.00 2.04 O1- ATOM 0 H ASP A 106 14.564 -7.266 -1.516 1.00 0.69 H new ATOM 0 HA ASP A 106 16.218 -9.425 -2.647 1.00 0.81 H new ATOM 0 HB2 ASP A 106 15.530 -9.554 -0.258 1.00 1.07 H new ATOM 0 HB3 ASP A 106 13.846 -9.450 -0.732 1.00 1.07 H new ATOM 1538 N GLY A 107 13.484 -8.394 -3.884 1.00 0.61 N ATOM 1539 CA GLY A 107 12.482 -8.634 -4.899 1.00 0.74 C ATOM 1540 C GLY A 107 12.018 -7.372 -5.589 1.00 0.60 C ATOM 1541 O GLY A 107 12.572 -6.292 -5.374 1.00 0.52 O ATOM 0 H GLY A 107 13.540 -7.433 -3.547 1.00 0.61 H new ATOM 0 HA2 GLY A 107 12.886 -9.320 -5.644 1.00 0.74 H new ATOM 0 HA3 GLY A 107 11.624 -9.128 -4.443 1.00 0.74 H new ATOM 1545 N ASP A 108 11.009 -7.522 -6.430 1.00 0.64 N ATOM 1546 CA ASP A 108 10.381 -6.397 -7.111 1.00 0.59 C ATOM 1547 C ASP A 108 8.989 -6.190 -6.538 1.00 0.43 C ATOM 1548 O ASP A 108 8.103 -7.026 -6.718 1.00 0.38 O ATOM 1549 CB ASP A 108 10.311 -6.664 -8.617 1.00 0.73 C ATOM 1550 CG ASP A 108 9.607 -5.561 -9.385 1.00 1.22 C ATOM 1551 OD1 ASP A 108 9.935 -4.376 -9.162 1.00 1.56 O ATOM 1552 OD2 ASP A 108 8.718 -5.866 -10.205 1.00 2.02 O1- ATOM 0 H ASP A 108 10.600 -8.427 -6.662 1.00 0.64 H new ATOM 0 HA ASP A 108 10.972 -5.495 -6.956 1.00 0.59 H new ATOM 0 HB2 ASP A 108 11.322 -6.781 -9.007 1.00 0.73 H new ATOM 0 HB3 ASP A 108 9.792 -7.607 -8.789 1.00 0.73 H new ATOM 1557 N TYR A 109 8.808 -5.090 -5.831 1.00 0.39 N ATOM 1558 CA TYR A 109 7.600 -4.882 -5.050 1.00 0.32 C ATOM 1559 C TYR A 109 6.660 -3.880 -5.699 1.00 0.30 C ATOM 1560 O TYR A 109 7.084 -2.922 -6.350 1.00 0.35 O ATOM 1561 CB TYR A 109 7.961 -4.413 -3.637 1.00 0.35 C ATOM 1562 CG TYR A 109 8.716 -5.449 -2.838 1.00 0.31 C ATOM 1563 CD1 TYR A 109 10.081 -5.619 -3.010 1.00 0.37 C ATOM 1564 CD2 TYR A 109 8.069 -6.246 -1.905 1.00 0.39 C ATOM 1565 CE1 TYR A 109 10.778 -6.559 -2.277 1.00 0.39 C ATOM 1566 CE2 TYR A 109 8.758 -7.185 -1.169 1.00 0.39 C ATOM 1567 CZ TYR A 109 10.100 -7.366 -1.380 1.00 0.34 C ATOM 1568 OH TYR A 109 10.801 -8.279 -0.624 1.00 0.40 O ATOM 0 H TYR A 109 9.482 -4.326 -5.781 1.00 0.39 H new ATOM 0 HA TYR A 109 7.079 -5.838 -5.001 1.00 0.32 H new ATOM 0 HB2 TYR A 109 8.563 -3.507 -3.705 1.00 0.35 H new ATOM 0 HB3 TYR A 109 7.047 -4.149 -3.105 1.00 0.35 H new ATOM 0 HD1 TYR A 109 10.607 -5.007 -3.728 1.00 0.37 H new ATOM 0 HD2 TYR A 109 7.006 -6.128 -1.753 1.00 0.39 H new ATOM 0 HE1 TYR A 109 11.846 -6.664 -2.403 1.00 0.39 H new ATOM 0 HE2 TYR A 109 8.242 -7.777 -0.428 1.00 0.39 H new ATOM 0 HH TYR A 109 11.439 -7.807 -0.050 1.00 0.40 H new ATOM 1578 N LYS A 110 5.376 -4.121 -5.506 1.00 0.28 N ATOM 1579 CA LYS A 110 4.338 -3.214 -5.957 1.00 0.29 C ATOM 1580 C LYS A 110 3.564 -2.697 -4.760 1.00 0.22 C ATOM 1581 O LYS A 110 3.489 -3.366 -3.728 1.00 0.25 O ATOM 1582 CB LYS A 110 3.359 -3.921 -6.902 1.00 0.39 C ATOM 1583 CG LYS A 110 3.929 -4.274 -8.264 1.00 0.62 C ATOM 1584 CD LYS A 110 2.881 -4.970 -9.117 1.00 0.67 C ATOM 1585 CE LYS A 110 3.367 -5.195 -10.537 1.00 1.21 C ATOM 1586 NZ LYS A 110 2.333 -5.857 -11.374 1.00 1.53 N1+ ATOM 0 H LYS A 110 5.024 -4.952 -5.031 1.00 0.28 H new ATOM 0 HA LYS A 110 4.816 -2.392 -6.491 1.00 0.29 H new ATOM 0 HB2 LYS A 110 3.010 -4.835 -6.422 1.00 0.39 H new ATOM 0 HB3 LYS A 110 2.487 -3.282 -7.043 1.00 0.39 H new ATOM 0 HG2 LYS A 110 4.273 -3.370 -8.766 1.00 0.62 H new ATOM 0 HG3 LYS A 110 4.797 -4.922 -8.144 1.00 0.62 H new ATOM 0 HD2 LYS A 110 2.623 -5.928 -8.665 1.00 0.67 H new ATOM 0 HD3 LYS A 110 1.971 -4.370 -9.135 1.00 0.67 H new ATOM 0 HE2 LYS A 110 3.640 -4.239 -10.984 1.00 1.21 H new ATOM 0 HE3 LYS A 110 4.268 -5.808 -10.520 1.00 1.21 H new ATOM 0 HZ1 LYS A 110 2.701 -5.994 -12.337 1.00 1.53 H new ATOM 0 HZ2 LYS A 110 2.091 -6.780 -10.961 1.00 1.53 H new ATOM 0 HZ3 LYS A 110 1.482 -5.261 -11.411 1.00 1.53 H new ATOM 1600 N PHE A 111 2.998 -1.514 -4.892 1.00 0.20 N ATOM 1601 CA PHE A 111 2.078 -1.013 -3.891 1.00 0.19 C ATOM 1602 C PHE A 111 0.711 -0.866 -4.529 1.00 0.17 C ATOM 1603 O PHE A 111 0.604 -0.450 -5.684 1.00 0.21 O ATOM 1604 CB PHE A 111 2.553 0.314 -3.277 1.00 0.22 C ATOM 1605 CG PHE A 111 2.441 1.514 -4.178 1.00 0.20 C ATOM 1606 CD1 PHE A 111 3.475 1.854 -5.033 1.00 0.19 C ATOM 1607 CD2 PHE A 111 1.303 2.309 -4.159 1.00 0.22 C ATOM 1608 CE1 PHE A 111 3.376 2.961 -5.854 1.00 0.20 C ATOM 1609 CE2 PHE A 111 1.200 3.416 -4.977 1.00 0.23 C ATOM 1610 CZ PHE A 111 2.238 3.742 -5.826 1.00 0.21 C ATOM 0 H PHE A 111 3.158 -0.884 -5.678 1.00 0.20 H new ATOM 0 HA PHE A 111 2.029 -1.724 -3.066 1.00 0.19 H new ATOM 0 HB2 PHE A 111 1.976 0.504 -2.372 1.00 0.22 H new ATOM 0 HB3 PHE A 111 3.594 0.203 -2.974 1.00 0.22 H new ATOM 0 HD1 PHE A 111 4.368 1.248 -5.059 1.00 0.19 H new ATOM 0 HD2 PHE A 111 0.488 2.058 -3.496 1.00 0.22 H new ATOM 0 HE1 PHE A 111 4.189 3.215 -6.518 1.00 0.20 H new ATOM 0 HE2 PHE A 111 0.309 4.026 -4.953 1.00 0.23 H new ATOM 0 HZ PHE A 111 2.160 4.607 -6.468 1.00 0.21 H new ATOM 1620 N ALA A 112 -0.327 -1.231 -3.801 1.00 0.14 N ATOM 1621 CA ALA A 112 -1.661 -1.235 -4.367 1.00 0.15 C ATOM 1622 C ALA A 112 -2.728 -1.188 -3.294 1.00 0.15 C ATOM 1623 O ALA A 112 -2.445 -1.353 -2.106 1.00 0.17 O ATOM 1624 CB ALA A 112 -1.857 -2.475 -5.225 1.00 0.19 C ATOM 0 H ALA A 112 -0.273 -1.526 -2.826 1.00 0.14 H new ATOM 0 HA ALA A 112 -1.761 -0.339 -4.980 1.00 0.15 H new ATOM 0 HB1 ALA A 112 -2.862 -2.470 -5.647 1.00 0.19 H new ATOM 0 HB2 ALA A 112 -1.125 -2.478 -6.032 1.00 0.19 H new ATOM 0 HB3 ALA A 112 -1.725 -3.366 -4.612 1.00 0.19 H new ATOM 1630 N CYS A 113 -3.948 -0.953 -3.737 1.00 0.15 N ATOM 1631 CA CYS A 113 -5.114 -1.010 -2.880 1.00 0.14 C ATOM 1632 C CYS A 113 -5.802 -2.351 -3.099 1.00 0.14 C ATOM 1633 O CYS A 113 -6.150 -2.692 -4.230 1.00 0.16 O ATOM 1634 CB CYS A 113 -6.061 0.146 -3.219 1.00 0.14 C ATOM 1635 SG CYS A 113 -7.391 0.402 -2.029 1.00 0.13 S ATOM 0 H CYS A 113 -4.158 -0.716 -4.707 1.00 0.15 H new ATOM 0 HA CYS A 113 -4.825 -0.915 -1.833 1.00 0.14 H new ATOM 0 HB2 CYS A 113 -5.479 1.064 -3.296 1.00 0.14 H new ATOM 0 HB3 CYS A 113 -6.499 -0.037 -4.200 1.00 0.14 H new ATOM 0 HG CYS A 113 -7.255 -0.432 -1.041 1.00 0.13 H new ATOM 1640 N THR A 114 -5.981 -3.121 -2.037 1.00 0.15 N ATOM 1641 CA THR A 114 -6.502 -4.476 -2.175 1.00 0.17 C ATOM 1642 C THR A 114 -8.009 -4.521 -1.957 1.00 0.16 C ATOM 1643 O THR A 114 -8.594 -5.595 -1.793 1.00 0.21 O ATOM 1644 CB THR A 114 -5.804 -5.460 -1.213 1.00 0.21 C ATOM 1645 OG1 THR A 114 -5.913 -5.001 0.139 1.00 0.22 O ATOM 1646 CG2 THR A 114 -4.336 -5.623 -1.571 1.00 0.24 C ATOM 0 H THR A 114 -5.776 -2.837 -1.079 1.00 0.15 H new ATOM 0 HA THR A 114 -6.289 -4.787 -3.198 1.00 0.17 H new ATOM 0 HB THR A 114 -6.300 -6.426 -1.310 1.00 0.21 H new ATOM 0 HG1 THR A 114 -6.212 -5.738 0.712 1.00 0.22 H new ATOM 0 HG21 THR A 114 -3.868 -6.322 -0.878 1.00 0.24 H new ATOM 0 HG22 THR A 114 -4.250 -6.008 -2.587 1.00 0.24 H new ATOM 0 HG23 THR A 114 -3.836 -4.657 -1.505 1.00 0.24 H new ATOM 1654 N PHE A 115 -8.633 -3.351 -1.956 1.00 0.14 N ATOM 1655 CA PHE A 115 -10.082 -3.262 -1.883 1.00 0.17 C ATOM 1656 C PHE A 115 -10.686 -3.886 -3.144 1.00 0.22 C ATOM 1657 O PHE A 115 -10.205 -3.642 -4.250 1.00 0.23 O ATOM 1658 CB PHE A 115 -10.515 -1.796 -1.745 1.00 0.15 C ATOM 1659 CG PHE A 115 -11.975 -1.618 -1.427 1.00 0.17 C ATOM 1660 CD1 PHE A 115 -12.407 -1.601 -0.112 1.00 0.17 C ATOM 1661 CD2 PHE A 115 -12.912 -1.462 -2.436 1.00 0.23 C ATOM 1662 CE1 PHE A 115 -13.744 -1.433 0.192 1.00 0.20 C ATOM 1663 CE2 PHE A 115 -14.251 -1.295 -2.139 1.00 0.26 C ATOM 1664 CZ PHE A 115 -14.666 -1.279 -0.822 1.00 0.24 C ATOM 0 H PHE A 115 -8.157 -2.450 -2.005 1.00 0.14 H new ATOM 0 HA PHE A 115 -10.439 -3.805 -1.008 1.00 0.17 H new ATOM 0 HB2 PHE A 115 -9.923 -1.325 -0.961 1.00 0.15 H new ATOM 0 HB3 PHE A 115 -10.289 -1.272 -2.674 1.00 0.15 H new ATOM 0 HD1 PHE A 115 -11.690 -1.721 0.686 1.00 0.17 H new ATOM 0 HD2 PHE A 115 -12.592 -1.471 -3.467 1.00 0.23 H new ATOM 0 HE1 PHE A 115 -14.067 -1.422 1.223 1.00 0.20 H new ATOM 0 HE2 PHE A 115 -14.971 -1.177 -2.935 1.00 0.26 H new ATOM 0 HZ PHE A 115 -15.712 -1.146 -0.586 1.00 0.24 H new ATOM 1674 N PRO A 116 -11.722 -4.727 -2.988 1.00 0.30 N ATOM 1675 CA PRO A 116 -12.375 -5.403 -4.117 1.00 0.37 C ATOM 1676 C PRO A 116 -12.794 -4.435 -5.218 1.00 0.31 C ATOM 1677 O PRO A 116 -13.703 -3.626 -5.035 1.00 0.30 O ATOM 1678 CB PRO A 116 -13.610 -6.044 -3.481 1.00 0.46 C ATOM 1679 CG PRO A 116 -13.238 -6.245 -2.056 1.00 0.49 C ATOM 1680 CD PRO A 116 -12.333 -5.097 -1.700 1.00 0.37 C ATOM 0 HA PRO A 116 -11.705 -6.113 -4.602 1.00 0.37 H new ATOM 0 HB2 PRO A 116 -14.484 -5.399 -3.575 1.00 0.46 H new ATOM 0 HB3 PRO A 116 -13.858 -6.990 -3.963 1.00 0.46 H new ATOM 0 HG2 PRO A 116 -14.123 -6.257 -1.419 1.00 0.49 H new ATOM 0 HG3 PRO A 116 -12.731 -7.200 -1.916 1.00 0.49 H new ATOM 0 HD2 PRO A 116 -12.890 -4.266 -1.267 1.00 0.37 H new ATOM 0 HD3 PRO A 116 -11.580 -5.391 -0.969 1.00 0.37 H new ATOM 1688 N GLY A 117 -12.116 -4.515 -6.355 1.00 0.34 N ATOM 1689 CA GLY A 117 -12.439 -3.651 -7.474 1.00 0.33 C ATOM 1690 C GLY A 117 -11.447 -2.519 -7.631 1.00 0.33 C ATOM 1691 O GLY A 117 -11.480 -1.784 -8.617 1.00 0.50 O ATOM 0 H GLY A 117 -11.347 -5.164 -6.523 1.00 0.34 H new ATOM 0 HA2 GLY A 117 -12.462 -4.241 -8.390 1.00 0.33 H new ATOM 0 HA3 GLY A 117 -13.438 -3.239 -7.335 1.00 0.33 H new ATOM 1695 N HIS A 118 -10.563 -2.369 -6.656 1.00 0.24 N ATOM 1696 CA HIS A 118 -9.566 -1.306 -6.685 1.00 0.23 C ATOM 1697 C HIS A 118 -8.190 -1.847 -7.081 1.00 0.29 C ATOM 1698 O HIS A 118 -7.334 -1.097 -7.547 1.00 0.38 O ATOM 1699 CB HIS A 118 -9.464 -0.626 -5.311 1.00 0.20 C ATOM 1700 CG HIS A 118 -10.674 0.172 -4.901 1.00 0.16 C ATOM 1701 ND1 HIS A 118 -10.624 1.027 -3.824 1.00 0.18 N ATOM 1702 CD2 HIS A 118 -11.917 0.215 -5.441 1.00 0.19 C ATOM 1703 CE1 HIS A 118 -11.827 1.566 -3.732 1.00 0.20 C ATOM 1704 NE2 HIS A 118 -12.647 1.104 -4.691 1.00 0.18 N ATOM 0 H HIS A 118 -10.515 -2.970 -5.833 1.00 0.24 H new ATOM 0 HA HIS A 118 -9.886 -0.578 -7.430 1.00 0.23 H new ATOM 0 HB2 HIS A 118 -9.280 -1.391 -4.557 1.00 0.20 H new ATOM 0 HB3 HIS A 118 -8.597 0.034 -5.313 1.00 0.20 H new ATOM 0 HD2 HIS A 118 -12.266 -0.343 -6.297 1.00 0.19 H new ATOM 0 HE1 HIS A 118 -12.115 2.287 -2.981 1.00 0.20 H new ATOM 0 HE2 HIS A 118 -13.623 1.363 -4.834 1.00 0.18 H new ATOM 1712 N GLY A 119 -8.003 -3.154 -6.930 1.00 0.33 N ATOM 1713 CA GLY A 119 -6.681 -3.754 -7.048 1.00 0.42 C ATOM 1714 C GLY A 119 -6.051 -3.634 -8.425 1.00 0.49 C ATOM 1715 O GLY A 119 -4.842 -3.422 -8.540 1.00 0.61 O ATOM 0 H GLY A 119 -8.751 -3.817 -6.726 1.00 0.33 H new ATOM 0 HA2 GLY A 119 -6.019 -3.288 -6.318 1.00 0.42 H new ATOM 0 HA3 GLY A 119 -6.751 -4.810 -6.786 1.00 0.42 H new ATOM 1719 N ALA A 120 -6.851 -3.763 -9.472 1.00 0.53 N ATOM 1720 CA ALA A 120 -6.321 -3.765 -10.828 1.00 0.67 C ATOM 1721 C ALA A 120 -6.114 -2.345 -11.341 1.00 0.64 C ATOM 1722 O ALA A 120 -5.459 -2.132 -12.361 1.00 0.75 O ATOM 1723 CB ALA A 120 -7.241 -4.542 -11.758 1.00 0.83 C ATOM 0 H ALA A 120 -7.864 -3.867 -9.411 1.00 0.53 H new ATOM 0 HA ALA A 120 -5.349 -4.258 -10.809 1.00 0.67 H new ATOM 0 HB1 ALA A 120 -6.830 -4.533 -12.767 1.00 0.83 H new ATOM 0 HB2 ALA A 120 -7.326 -5.571 -11.410 1.00 0.83 H new ATOM 0 HB3 ALA A 120 -8.228 -4.079 -11.764 1.00 0.83 H new ATOM 1729 N LEU A 121 -6.662 -1.377 -10.627 1.00 0.56 N ATOM 1730 CA LEU A 121 -6.563 0.015 -11.035 1.00 0.64 C ATOM 1731 C LEU A 121 -5.566 0.774 -10.164 1.00 0.51 C ATOM 1732 O LEU A 121 -4.678 1.464 -10.669 1.00 0.69 O ATOM 1733 CB LEU A 121 -7.940 0.686 -10.956 1.00 0.82 C ATOM 1734 CG LEU A 121 -7.981 2.149 -11.400 1.00 1.38 C ATOM 1735 CD1 LEU A 121 -7.770 2.262 -12.902 1.00 2.13 C ATOM 1736 CD2 LEU A 121 -9.296 2.795 -10.992 1.00 1.76 C ATOM 0 H LEU A 121 -7.180 -1.529 -9.762 1.00 0.56 H new ATOM 0 HA LEU A 121 -6.207 0.041 -12.065 1.00 0.64 H new ATOM 0 HB2 LEU A 121 -8.639 0.118 -11.570 1.00 0.82 H new ATOM 0 HB3 LEU A 121 -8.297 0.625 -9.928 1.00 0.82 H new ATOM 0 HG LEU A 121 -7.170 2.680 -10.902 1.00 1.38 H new ATOM 0 HD11 LEU A 121 -7.803 3.311 -13.196 1.00 2.13 H new ATOM 0 HD12 LEU A 121 -6.800 1.841 -13.166 1.00 2.13 H new ATOM 0 HD13 LEU A 121 -8.556 1.715 -13.422 1.00 2.13 H new ATOM 0 HD21 LEU A 121 -9.306 3.836 -11.317 1.00 1.76 H new ATOM 0 HD22 LEU A 121 -10.124 2.261 -11.459 1.00 1.76 H new ATOM 0 HD23 LEU A 121 -9.402 2.752 -9.908 1.00 1.76 H new ATOM 1748 N MET A 122 -5.700 0.625 -8.855 1.00 0.34 N ATOM 1749 CA MET A 122 -4.914 1.406 -7.912 1.00 0.22 C ATOM 1750 C MET A 122 -3.662 0.648 -7.511 1.00 0.17 C ATOM 1751 O MET A 122 -3.624 -0.008 -6.470 1.00 0.21 O ATOM 1752 CB MET A 122 -5.752 1.739 -6.674 1.00 0.27 C ATOM 1753 CG MET A 122 -7.137 2.253 -7.019 1.00 0.65 C ATOM 1754 SD MET A 122 -8.107 2.761 -5.589 1.00 0.24 S ATOM 1755 CE MET A 122 -9.687 2.992 -6.391 1.00 0.54 C ATOM 0 H MET A 122 -6.348 -0.032 -8.420 1.00 0.34 H new ATOM 0 HA MET A 122 -4.616 2.337 -8.394 1.00 0.22 H new ATOM 0 HB2 MET A 122 -5.845 0.847 -6.054 1.00 0.27 H new ATOM 0 HB3 MET A 122 -5.230 2.488 -6.079 1.00 0.27 H new ATOM 0 HG2 MET A 122 -7.040 3.100 -7.699 1.00 0.65 H new ATOM 0 HG3 MET A 122 -7.679 1.474 -7.555 1.00 0.65 H new ATOM 0 HE1 MET A 122 -10.448 3.207 -5.641 1.00 0.54 H new ATOM 0 HE2 MET A 122 -9.621 3.825 -7.091 1.00 0.54 H new ATOM 0 HE3 MET A 122 -9.957 2.085 -6.931 1.00 0.54 H new ATOM 1765 N ASN A 123 -2.650 0.724 -8.357 1.00 0.20 N ATOM 1766 CA ASN A 123 -1.375 0.078 -8.087 1.00 0.25 C ATOM 1767 C ASN A 123 -0.234 0.833 -8.753 1.00 0.22 C ATOM 1768 O ASN A 123 -0.445 1.600 -9.696 1.00 0.34 O ATOM 1769 CB ASN A 123 -1.380 -1.385 -8.558 1.00 0.44 C ATOM 1770 CG ASN A 123 -1.802 -1.546 -10.005 1.00 0.54 C ATOM 1771 OD1 ASN A 123 -0.983 -1.460 -10.921 1.00 1.13 O ATOM 1772 ND2 ASN A 123 -3.079 -1.813 -10.221 1.00 0.58 N ATOM 0 H ASN A 123 -2.686 1.229 -9.242 1.00 0.20 H new ATOM 0 HA ASN A 123 -1.224 0.091 -7.008 1.00 0.25 H new ATOM 0 HB2 ASN A 123 -0.382 -1.805 -8.429 1.00 0.44 H new ATOM 0 HB3 ASN A 123 -2.053 -1.962 -7.924 1.00 0.44 H new ATOM 0 HD21 ASN A 123 -3.416 -1.956 -11.173 1.00 0.58 H new ATOM 0 HD22 ASN A 123 -3.727 -1.876 -9.436 1.00 0.58 H new ATOM 1779 N GLY A 124 0.963 0.624 -8.229 1.00 0.19 N ATOM 1780 CA GLY A 124 2.158 1.218 -8.790 1.00 0.21 C ATOM 1781 C GLY A 124 3.400 0.482 -8.321 1.00 0.23 C ATOM 1782 O GLY A 124 3.293 -0.586 -7.715 1.00 0.31 O ATOM 0 H GLY A 124 1.130 0.041 -7.408 1.00 0.19 H new ATOM 0 HA2 GLY A 124 2.105 1.193 -9.878 1.00 0.21 H new ATOM 0 HA3 GLY A 124 2.219 2.266 -8.498 1.00 0.21 H new ATOM 1786 N LYS A 125 4.573 1.047 -8.572 1.00 0.24 N ATOM 1787 CA LYS A 125 5.823 0.381 -8.218 1.00 0.28 C ATOM 1788 C LYS A 125 6.489 1.039 -7.015 1.00 0.25 C ATOM 1789 O LYS A 125 6.480 2.263 -6.872 1.00 0.26 O ATOM 1790 CB LYS A 125 6.792 0.380 -9.405 1.00 0.40 C ATOM 1791 CG LYS A 125 6.292 -0.388 -10.621 1.00 1.21 C ATOM 1792 CD LYS A 125 5.885 -1.815 -10.271 1.00 1.31 C ATOM 1793 CE LYS A 125 7.029 -2.605 -9.646 1.00 1.41 C ATOM 1794 NZ LYS A 125 8.169 -2.788 -10.581 1.00 1.48 N1+ ATOM 0 H LYS A 125 4.687 1.958 -9.016 1.00 0.24 H new ATOM 0 HA LYS A 125 5.576 -0.647 -7.954 1.00 0.28 H new ATOM 0 HB2 LYS A 125 6.991 1.411 -9.698 1.00 0.40 H new ATOM 0 HB3 LYS A 125 7.741 -0.049 -9.084 1.00 0.40 H new ATOM 0 HG2 LYS A 125 5.440 0.135 -11.055 1.00 1.21 H new ATOM 0 HG3 LYS A 125 7.073 -0.410 -11.381 1.00 1.21 H new ATOM 0 HD2 LYS A 125 5.042 -1.791 -9.580 1.00 1.31 H new ATOM 0 HD3 LYS A 125 5.544 -2.325 -11.172 1.00 1.31 H new ATOM 0 HE2 LYS A 125 7.376 -2.089 -8.751 1.00 1.41 H new ATOM 0 HE3 LYS A 125 6.662 -3.581 -9.329 1.00 1.41 H new ATOM 0 HZ1 LYS A 125 8.954 -3.256 -10.084 1.00 1.48 H new ATOM 0 HZ2 LYS A 125 7.868 -3.376 -11.384 1.00 1.48 H new ATOM 0 HZ3 LYS A 125 8.484 -1.860 -10.930 1.00 1.48 H new ATOM 1808 N VAL A 126 7.067 0.216 -6.150 1.00 0.25 N ATOM 1809 CA VAL A 126 7.815 0.709 -5.005 1.00 0.25 C ATOM 1810 C VAL A 126 9.300 0.727 -5.339 1.00 0.30 C ATOM 1811 O VAL A 126 9.940 -0.319 -5.444 1.00 0.45 O ATOM 1812 CB VAL A 126 7.576 -0.155 -3.748 1.00 0.42 C ATOM 1813 CG1 VAL A 126 8.412 0.345 -2.579 1.00 1.10 C ATOM 1814 CG2 VAL A 126 6.102 -0.163 -3.380 1.00 1.11 C ATOM 0 H VAL A 126 7.031 -0.801 -6.222 1.00 0.25 H new ATOM 0 HA VAL A 126 7.467 1.718 -4.786 1.00 0.25 H new ATOM 0 HB VAL A 126 7.884 -1.176 -3.975 1.00 0.42 H new ATOM 0 HG11 VAL A 126 8.226 -0.280 -1.705 1.00 1.10 H new ATOM 0 HG12 VAL A 126 9.469 0.297 -2.841 1.00 1.10 H new ATOM 0 HG13 VAL A 126 8.140 1.376 -2.352 1.00 1.10 H new ATOM 0 HG21 VAL A 126 5.952 -0.777 -2.492 1.00 1.11 H new ATOM 0 HG22 VAL A 126 5.772 0.856 -3.177 1.00 1.11 H new ATOM 0 HG23 VAL A 126 5.523 -0.574 -4.207 1.00 1.11 H new ATOM 1824 N THR A 127 9.842 1.916 -5.505 1.00 0.35 N ATOM 1825 CA THR A 127 11.203 2.066 -5.968 1.00 0.54 C ATOM 1826 C THR A 127 12.169 2.233 -4.803 1.00 0.45 C ATOM 1827 O THR A 127 12.129 3.234 -4.088 1.00 0.37 O ATOM 1828 CB THR A 127 11.328 3.277 -6.906 1.00 0.76 C ATOM 1829 OG1 THR A 127 10.276 3.245 -7.882 1.00 0.86 O ATOM 1830 CG2 THR A 127 12.677 3.277 -7.611 1.00 0.97 C ATOM 0 H THR A 127 9.357 2.795 -5.325 1.00 0.35 H new ATOM 0 HA THR A 127 11.461 1.157 -6.512 1.00 0.54 H new ATOM 0 HB THR A 127 11.247 4.185 -6.309 1.00 0.76 H new ATOM 0 HG1 THR A 127 10.358 4.019 -8.477 1.00 0.86 H new ATOM 0 HG21 THR A 127 12.743 4.143 -8.270 1.00 0.97 H new ATOM 0 HG22 THR A 127 13.475 3.323 -6.870 1.00 0.97 H new ATOM 0 HG23 THR A 127 12.780 2.365 -8.199 1.00 0.97 H new ATOM 1838 N LEU A 128 13.018 1.240 -4.608 1.00 0.52 N ATOM 1839 CA LEU A 128 14.081 1.336 -3.627 1.00 0.49 C ATOM 1840 C LEU A 128 15.200 2.190 -4.204 1.00 0.50 C ATOM 1841 O LEU A 128 15.759 1.866 -5.254 1.00 0.59 O ATOM 1842 CB LEU A 128 14.598 -0.061 -3.266 1.00 0.59 C ATOM 1843 CG LEU A 128 15.639 -0.112 -2.144 1.00 0.73 C ATOM 1844 CD1 LEU A 128 15.040 0.352 -0.826 1.00 0.78 C ATOM 1845 CD2 LEU A 128 16.191 -1.519 -2.003 1.00 1.44 C ATOM 0 H LEU A 128 12.991 0.357 -5.118 1.00 0.52 H new ATOM 0 HA LEU A 128 13.704 1.799 -2.715 1.00 0.49 H new ATOM 0 HB2 LEU A 128 13.748 -0.680 -2.977 1.00 0.59 H new ATOM 0 HB3 LEU A 128 15.031 -0.511 -4.160 1.00 0.59 H new ATOM 0 HG LEU A 128 16.454 0.563 -2.405 1.00 0.73 H new ATOM 0 HD11 LEU A 128 15.799 0.306 -0.045 1.00 0.78 H new ATOM 0 HD12 LEU A 128 14.686 1.378 -0.928 1.00 0.78 H new ATOM 0 HD13 LEU A 128 14.205 -0.295 -0.558 1.00 0.78 H new ATOM 0 HD21 LEU A 128 16.930 -1.541 -1.202 1.00 1.44 H new ATOM 0 HD22 LEU A 128 15.379 -2.206 -1.767 1.00 1.44 H new ATOM 0 HD23 LEU A 128 16.661 -1.821 -2.939 1.00 1.44 H new ATOM 1857 N VAL A 129 15.499 3.293 -3.541 1.00 0.46 N ATOM 1858 CA VAL A 129 16.485 4.232 -4.043 1.00 0.51 C ATOM 1859 C VAL A 129 17.672 4.338 -3.098 1.00 0.50 C ATOM 1860 O VAL A 129 17.570 4.022 -1.907 1.00 0.50 O ATOM 1861 CB VAL A 129 15.890 5.642 -4.268 1.00 0.54 C ATOM 1862 CG1 VAL A 129 14.774 5.601 -5.301 1.00 0.60 C ATOM 1863 CG2 VAL A 129 15.387 6.240 -2.963 1.00 0.50 C ATOM 0 H VAL A 129 15.073 3.560 -2.654 1.00 0.46 H new ATOM 0 HA VAL A 129 16.817 3.841 -5.005 1.00 0.51 H new ATOM 0 HB VAL A 129 16.687 6.281 -4.648 1.00 0.54 H new ATOM 0 HG11 VAL A 129 14.372 6.604 -5.442 1.00 0.60 H new ATOM 0 HG12 VAL A 129 15.168 5.232 -6.248 1.00 0.60 H new ATOM 0 HG13 VAL A 129 13.982 4.938 -4.954 1.00 0.60 H new ATOM 0 HG21 VAL A 129 14.974 7.231 -3.152 1.00 0.50 H new ATOM 0 HG22 VAL A 129 14.612 5.598 -2.544 1.00 0.50 H new ATOM 0 HG23 VAL A 129 16.214 6.320 -2.257 1.00 0.50 H new ATOM 1873 N ASP A 130 18.792 4.776 -3.640 1.00 0.55 N ATOM 1874 CA ASP A 130 20.008 4.953 -2.861 1.00 0.62 C ATOM 1875 C ASP A 130 20.458 6.406 -2.905 1.00 1.17 C ATOM 1876 O ASP A 130 19.943 7.196 -3.701 1.00 2.01 O ATOM 1877 CB ASP A 130 21.121 4.050 -3.393 1.00 0.98 C ATOM 1878 CG ASP A 130 22.443 4.297 -2.696 1.00 1.49 C ATOM 1879 OD1 ASP A 130 22.583 3.901 -1.519 1.00 2.25 O ATOM 1880 OD2 ASP A 130 23.352 4.880 -3.320 1.00 1.87 O1- ATOM 0 H ASP A 130 18.887 5.019 -4.626 1.00 0.55 H new ATOM 0 HA ASP A 130 19.795 4.678 -1.828 1.00 0.62 H new ATOM 0 HB2 ASP A 130 20.833 3.007 -3.263 1.00 0.98 H new ATOM 0 HB3 ASP A 130 21.240 4.216 -4.464 1.00 0.98 H new