USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 GLN : amide:sc= -0.378 X(o=-2,f=-2) USER MOD Set 1.2: A 24 THR OG1 : rot -173:sc= -1.59! USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 65:sc= -1.4! USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.74! (180deg=-2.67!) USER MOD Single : A 19 SER OG : rot -121:sc= 1.1 USER MOD Single : A 25 MET CE :methyl -179:sc= -9.32! (180deg=-9.51!) USER MOD Single : A 26 LYS NZ :NH3+ -120:sc= 1.15 (180deg=0.225) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0.309 K(o=0.31,f=-12!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.233 K(o=0.23,f=-10!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= -0.178 (180deg=-0.223) USER MOD Single : A 47 ASN : amide:sc= -2.49! C(o=-2.5!,f=-2.8!) USER MOD Single : A 50 GLN : amide:sc= 1.18 K(o=1.2,f=-1.1) USER MOD Single : A 57 TYR OH : rot 25:sc= 1.03 USER MOD Single : A 59 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00434) USER MOD Single : A 60 LYS NZ :NH3+ -121:sc= 0.208 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -10.966 0.290 6.135 1.00 0.40 N ATOM 91 CA GLU A 7 -10.110 1.446 6.358 1.00 0.30 C ATOM 92 C GLU A 7 -9.550 1.919 5.028 1.00 0.21 C ATOM 93 O GLU A 7 -8.905 1.155 4.315 1.00 0.27 O ATOM 94 CB GLU A 7 -8.961 1.076 7.297 1.00 0.41 C ATOM 95 CG GLU A 7 -8.993 1.776 8.644 1.00 0.62 C ATOM 96 CD GLU A 7 -8.141 1.070 9.674 1.00 0.89 C ATOM 97 OE1 GLU A 7 -6.911 0.993 9.475 1.00 1.75 O ATOM 98 OE2 GLU A 7 -8.694 0.587 10.689 1.00 1.62 O ATOM 0 HA GLU A 7 -10.696 2.244 6.815 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -8.977 -0.001 7.462 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.017 1.309 6.804 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.643 2.802 8.527 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -10.022 1.829 9.000 1.00 0.62 H new ATOM 105 N LEU A 8 -9.810 3.159 4.681 1.00 0.28 N ATOM 106 CA LEU A 8 -9.322 3.688 3.425 1.00 0.22 C ATOM 107 C LEU A 8 -8.089 4.543 3.612 1.00 0.18 C ATOM 108 O LEU A 8 -7.900 5.197 4.643 1.00 0.23 O ATOM 109 CB LEU A 8 -10.409 4.480 2.709 1.00 0.25 C ATOM 110 CG LEU A 8 -11.536 3.616 2.146 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.643 4.469 1.540 1.00 0.38 C ATOM 112 CD2 LEU A 8 -11.000 2.631 1.116 1.00 0.32 C ATOM 0 H LEU A 8 -10.351 3.816 5.243 1.00 0.28 H new ATOM 0 HA LEU A 8 -9.043 2.835 2.807 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.833 5.206 3.403 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.956 5.045 1.894 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.963 3.053 2.976 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.428 3.822 1.149 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -13.059 5.123 2.306 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.235 5.074 0.730 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.820 2.027 0.729 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.535 3.179 0.296 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.260 1.981 1.584 1.00 0.32 H new ATOM 124 N VAL A 9 -7.252 4.518 2.598 1.00 0.13 N ATOM 125 CA VAL A 9 -6.018 5.282 2.594 1.00 0.12 C ATOM 126 C VAL A 9 -5.825 5.986 1.269 1.00 0.11 C ATOM 127 O VAL A 9 -6.393 5.593 0.249 1.00 0.11 O ATOM 128 CB VAL A 9 -4.772 4.415 2.860 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.568 4.212 4.341 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.875 3.082 2.151 1.00 0.13 C ATOM 0 H VAL A 9 -7.405 3.969 1.752 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.117 6.004 3.405 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.906 4.944 2.462 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.683 3.597 4.505 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.433 5.179 4.826 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.440 3.713 4.763 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.982 2.491 2.356 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.755 2.547 2.508 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.962 3.247 1.077 1.00 0.13 H new ATOM 140 N LEU A 10 -5.014 7.018 1.297 1.00 0.11 N ATOM 141 CA LEU A 10 -4.718 7.800 0.111 1.00 0.11 C ATOM 142 C LEU A 10 -3.274 7.586 -0.297 1.00 0.11 C ATOM 143 O LEU A 10 -2.387 7.579 0.555 1.00 0.12 O ATOM 144 CB LEU A 10 -4.960 9.285 0.383 1.00 0.13 C ATOM 145 CG LEU A 10 -4.570 10.225 -0.758 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.726 10.390 -1.730 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.122 11.570 -0.210 1.00 0.18 C ATOM 0 H LEU A 10 -4.539 7.342 2.140 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.375 7.476 -0.696 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -6.017 9.430 0.607 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.403 9.571 1.275 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.733 9.785 -1.300 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.431 11.062 -2.536 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.992 9.419 -2.147 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.586 10.808 -1.206 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.848 12.226 -1.036 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.936 12.021 0.358 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.260 11.428 0.442 1.00 0.18 H new ATOM 159 N ALA A 11 -3.040 7.396 -1.586 1.00 0.11 N ATOM 160 CA ALA A 11 -1.688 7.201 -2.080 1.00 0.12 C ATOM 161 C ALA A 11 -1.008 8.548 -2.310 1.00 0.12 C ATOM 162 O ALA A 11 -1.426 9.326 -3.175 1.00 0.14 O ATOM 163 CB ALA A 11 -1.700 6.387 -3.363 1.00 0.13 C ATOM 0 H ALA A 11 -3.764 7.373 -2.304 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.123 6.649 -1.329 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.678 6.252 -3.718 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.150 5.413 -3.172 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.281 6.912 -4.122 1.00 0.13 H new ATOM 169 N LEU A 12 0.020 8.827 -1.521 1.00 0.13 N ATOM 170 CA LEU A 12 0.761 10.076 -1.612 1.00 0.14 C ATOM 171 C LEU A 12 1.706 10.115 -2.805 1.00 0.15 C ATOM 172 O LEU A 12 1.874 11.157 -3.437 1.00 0.19 O ATOM 173 CB LEU A 12 1.575 10.293 -0.339 1.00 0.16 C ATOM 174 CG LEU A 12 0.773 10.798 0.857 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.172 9.732 1.367 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.700 11.277 1.970 1.00 0.21 C ATOM 0 H LEU A 12 0.364 8.193 -0.800 1.00 0.13 H new ATOM 0 HA LEU A 12 0.022 10.867 -1.741 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.054 9.352 -0.066 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.372 11.006 -0.551 1.00 0.16 H new ATOM 0 HG LEU A 12 0.175 11.646 0.524 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.731 10.119 2.219 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.866 9.452 0.575 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.399 8.856 1.675 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.105 11.632 2.811 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.334 10.452 2.296 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.325 12.089 1.599 1.00 0.21 H new ATOM 188 N TYR A 13 2.333 8.991 -3.111 1.00 0.15 N ATOM 189 CA TYR A 13 3.288 8.944 -4.208 1.00 0.17 C ATOM 190 C TYR A 13 3.051 7.726 -5.083 1.00 0.16 C ATOM 191 O TYR A 13 2.288 6.828 -4.728 1.00 0.16 O ATOM 192 CB TYR A 13 4.731 8.911 -3.674 1.00 0.19 C ATOM 193 CG TYR A 13 4.939 9.648 -2.367 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.119 11.024 -2.343 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.958 8.963 -1.161 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.312 11.697 -1.151 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.149 9.627 0.035 1.00 0.19 C ATOM 198 CZ TYR A 13 5.326 10.992 0.035 1.00 0.21 C ATOM 199 OH TYR A 13 5.514 11.656 1.226 1.00 0.24 O ATOM 0 H TYR A 13 2.201 8.106 -2.621 1.00 0.15 H new ATOM 0 HA TYR A 13 3.145 9.845 -4.805 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.031 7.872 -3.541 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.392 9.340 -4.427 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.108 11.578 -3.270 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.821 7.892 -1.157 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.451 12.768 -1.148 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.159 9.078 0.965 1.00 0.19 H new ATOM 0 HH TYR A 13 5.496 11.013 1.965 1.00 0.24 H new ATOM 209 N ASP A 14 3.714 7.712 -6.229 1.00 0.17 N ATOM 210 CA ASP A 14 3.623 6.613 -7.161 1.00 0.17 C ATOM 211 C ASP A 14 4.524 5.495 -6.683 1.00 0.16 C ATOM 212 O ASP A 14 5.664 5.732 -6.279 1.00 0.21 O ATOM 213 CB ASP A 14 4.044 7.065 -8.562 1.00 0.23 C ATOM 214 CG ASP A 14 3.881 5.984 -9.609 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.710 5.053 -9.651 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.925 6.068 -10.404 1.00 2.02 O ATOM 0 H ASP A 14 4.329 8.466 -6.534 1.00 0.17 H new ATOM 0 HA ASP A 14 2.592 6.262 -7.212 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.452 7.934 -8.850 1.00 0.23 H new ATOM 0 HB3 ASP A 14 5.086 7.384 -8.537 1.00 0.23 H new ATOM 221 N TYR A 15 4.012 4.290 -6.724 1.00 0.13 N ATOM 222 CA TYR A 15 4.766 3.132 -6.278 1.00 0.12 C ATOM 223 C TYR A 15 4.620 1.971 -7.254 1.00 0.14 C ATOM 224 O TYR A 15 3.543 1.731 -7.796 1.00 0.18 O ATOM 225 CB TYR A 15 4.316 2.693 -4.881 1.00 0.13 C ATOM 226 CG TYR A 15 5.014 1.442 -4.401 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.378 1.444 -4.144 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.315 0.253 -4.222 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.026 0.305 -3.721 1.00 0.27 C ATOM 230 CE2 TYR A 15 4.959 -0.893 -3.797 1.00 0.26 C ATOM 231 CZ TYR A 15 6.316 -0.860 -3.550 1.00 0.29 C ATOM 232 OH TYR A 15 6.965 -1.992 -3.120 1.00 0.37 O ATOM 0 H TYR A 15 3.073 4.079 -7.062 1.00 0.13 H new ATOM 0 HA TYR A 15 5.816 3.422 -6.237 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.504 3.501 -4.174 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.240 2.521 -4.889 1.00 0.13 H new ATOM 0 HD1 TYR A 15 6.941 2.356 -4.278 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.253 0.225 -4.418 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.088 0.327 -3.524 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.404 -1.809 -3.659 1.00 0.26 H new ATOM 0 HH TYR A 15 7.306 -1.849 -2.212 1.00 0.37 H new ATOM 242 N GLN A 16 5.715 1.254 -7.462 1.00 0.14 N ATOM 243 CA GLN A 16 5.749 0.108 -8.353 1.00 0.18 C ATOM 244 C GLN A 16 6.048 -1.146 -7.533 1.00 0.16 C ATOM 245 O GLN A 16 6.997 -1.159 -6.744 1.00 0.18 O ATOM 246 CB GLN A 16 6.845 0.315 -9.415 1.00 0.25 C ATOM 247 CG GLN A 16 6.358 0.449 -10.859 1.00 0.65 C ATOM 248 CD GLN A 16 5.418 -0.667 -11.278 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.425 -0.430 -11.965 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.748 -1.896 -10.915 1.00 1.92 N ATOM 0 H GLN A 16 6.609 1.454 -7.014 1.00 0.14 H new ATOM 0 HA GLN A 16 4.788 -0.004 -8.854 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.409 1.211 -9.157 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.539 -0.524 -9.362 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.851 1.406 -10.977 1.00 0.65 H new ATOM 0 HG3 GLN A 16 7.219 0.460 -11.527 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.579 -2.054 -10.345 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.171 -2.686 -11.205 1.00 1.92 H new ATOM 259 N GLU A 17 5.231 -2.181 -7.698 1.00 0.16 N ATOM 260 CA GLU A 17 5.412 -3.431 -6.962 1.00 0.17 C ATOM 261 C GLU A 17 6.748 -4.083 -7.309 1.00 0.19 C ATOM 262 O GLU A 17 7.148 -4.119 -8.476 1.00 0.24 O ATOM 263 CB GLU A 17 4.264 -4.400 -7.248 1.00 0.19 C ATOM 264 CG GLU A 17 3.983 -4.615 -8.725 1.00 0.25 C ATOM 265 CD GLU A 17 2.735 -5.436 -8.963 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.835 -6.679 -8.987 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.651 -4.843 -9.137 1.00 0.41 O ATOM 0 H GLU A 17 4.435 -2.181 -8.336 1.00 0.16 H new ATOM 0 HA GLU A 17 5.411 -3.193 -5.898 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.493 -5.362 -6.790 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.360 -4.026 -6.768 1.00 0.19 H new ATOM 0 HG2 GLU A 17 3.877 -3.648 -9.216 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.836 -5.114 -9.185 1.00 0.25 H new ATOM 274 N LYS A 18 7.441 -4.588 -6.294 1.00 0.23 N ATOM 275 CA LYS A 18 8.740 -5.223 -6.506 1.00 0.27 C ATOM 276 C LYS A 18 8.686 -6.729 -6.245 1.00 0.36 C ATOM 277 O LYS A 18 9.376 -7.502 -6.911 1.00 0.47 O ATOM 278 CB LYS A 18 9.800 -4.582 -5.609 1.00 0.33 C ATOM 279 CG LYS A 18 9.855 -3.056 -5.715 1.00 0.32 C ATOM 280 CD LYS A 18 10.739 -2.437 -4.638 1.00 0.43 C ATOM 281 CE LYS A 18 10.043 -2.386 -3.279 1.00 0.53 C ATOM 282 NZ LYS A 18 9.982 -3.721 -2.629 1.00 0.63 N ATOM 0 H LYS A 18 7.130 -4.571 -5.323 1.00 0.23 H new ATOM 0 HA LYS A 18 9.008 -5.071 -7.552 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.602 -4.858 -4.573 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.777 -4.991 -5.867 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.232 -2.775 -6.698 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.846 -2.651 -5.632 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.660 -3.013 -4.551 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.021 -1.428 -4.938 1.00 0.43 H new ATOM 0 HE2 LYS A 18 10.572 -1.690 -2.628 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.032 -1.999 -3.405 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 9.995 -3.605 -1.596 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.106 -4.205 -2.912 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.802 -4.289 -2.924 1.00 0.63 H new ATOM 296 N SER A 19 7.888 -7.147 -5.269 1.00 0.38 N ATOM 297 CA SER A 19 7.771 -8.559 -4.944 1.00 0.47 C ATOM 298 C SER A 19 6.379 -9.065 -5.316 1.00 0.34 C ATOM 299 O SER A 19 5.475 -8.261 -5.562 1.00 0.25 O ATOM 300 CB SER A 19 8.047 -8.783 -3.448 1.00 0.62 C ATOM 301 OG SER A 19 6.981 -8.300 -2.643 1.00 0.71 O ATOM 0 H SER A 19 7.316 -6.530 -4.693 1.00 0.38 H new ATOM 0 HA SER A 19 8.510 -9.119 -5.517 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.193 -9.847 -3.259 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.972 -8.279 -3.168 1.00 0.62 H new ATOM 0 HG SER A 19 7.319 -7.616 -2.028 1.00 0.71 H new ATOM 307 N PRO A 20 6.186 -10.398 -5.379 1.00 0.41 N ATOM 308 CA PRO A 20 4.890 -11.009 -5.707 1.00 0.39 C ATOM 309 C PRO A 20 3.825 -10.737 -4.645 1.00 0.30 C ATOM 310 O PRO A 20 2.667 -11.127 -4.798 1.00 0.37 O ATOM 311 CB PRO A 20 5.213 -12.509 -5.770 1.00 0.49 C ATOM 312 CG PRO A 20 6.682 -12.565 -5.982 1.00 0.62 C ATOM 313 CD PRO A 20 7.217 -11.428 -5.176 1.00 0.58 C ATOM 0 HA PRO A 20 4.474 -10.606 -6.630 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.925 -13.016 -4.849 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.676 -12.997 -6.583 1.00 0.49 H new ATOM 0 HG2 PRO A 20 7.095 -13.517 -5.649 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.936 -12.458 -7.037 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.330 -11.691 -4.124 1.00 0.58 H new ATOM 0 HD3 PRO A 20 8.195 -11.102 -5.530 1.00 0.58 H new ATOM 321 N ALA A 21 4.223 -10.068 -3.571 1.00 0.24 N ATOM 322 CA ALA A 21 3.311 -9.733 -2.496 1.00 0.24 C ATOM 323 C ALA A 21 3.167 -8.222 -2.404 1.00 0.19 C ATOM 324 O ALA A 21 2.764 -7.681 -1.381 1.00 0.30 O ATOM 325 CB ALA A 21 3.803 -10.304 -1.175 1.00 0.39 C ATOM 0 H ALA A 21 5.180 -9.746 -3.425 1.00 0.24 H new ATOM 0 HA ALA A 21 2.336 -10.173 -2.709 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.103 -10.041 -0.382 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.873 -11.389 -1.251 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.785 -9.892 -0.944 1.00 0.39 H new ATOM 331 N GLU A 22 3.499 -7.555 -3.495 1.00 0.22 N ATOM 332 CA GLU A 22 3.426 -6.101 -3.566 1.00 0.16 C ATOM 333 C GLU A 22 2.460 -5.688 -4.663 1.00 0.13 C ATOM 334 O GLU A 22 2.212 -6.456 -5.592 1.00 0.17 O ATOM 335 CB GLU A 22 4.813 -5.496 -3.832 1.00 0.22 C ATOM 336 CG GLU A 22 5.515 -4.979 -2.586 1.00 0.20 C ATOM 337 CD GLU A 22 7.001 -5.230 -2.621 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.677 -4.736 -3.545 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.503 -5.914 -1.713 1.00 0.66 O ATOM 0 H GLU A 22 3.825 -8.000 -4.353 1.00 0.22 H new ATOM 0 HA GLU A 22 3.067 -5.725 -2.608 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.442 -6.251 -4.304 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.710 -4.677 -4.544 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.332 -3.909 -2.486 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.088 -5.459 -1.705 1.00 0.20 H new ATOM 346 N VAL A 23 1.905 -4.488 -4.552 1.00 0.10 N ATOM 347 CA VAL A 23 0.974 -3.995 -5.559 1.00 0.10 C ATOM 348 C VAL A 23 1.318 -2.570 -5.978 1.00 0.11 C ATOM 349 O VAL A 23 1.741 -1.751 -5.161 1.00 0.18 O ATOM 350 CB VAL A 23 -0.503 -4.068 -5.093 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.048 -5.477 -5.249 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.662 -3.580 -3.660 1.00 0.11 C ATOM 0 H VAL A 23 2.081 -3.843 -3.782 1.00 0.10 H new ATOM 0 HA VAL A 23 1.080 -4.655 -6.420 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.084 -3.403 -5.732 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.086 -5.505 -4.916 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -0.995 -5.774 -6.296 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.455 -6.165 -4.647 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.710 -3.645 -3.368 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.060 -4.200 -2.996 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.330 -2.544 -3.589 1.00 0.11 H new ATOM 362 N THR A 24 1.155 -2.297 -7.262 1.00 0.13 N ATOM 363 CA THR A 24 1.452 -0.984 -7.821 1.00 0.13 C ATOM 364 C THR A 24 0.324 0.014 -7.549 1.00 0.14 C ATOM 365 O THR A 24 -0.859 -0.303 -7.712 1.00 0.19 O ATOM 366 CB THR A 24 1.702 -1.091 -9.341 1.00 0.16 C ATOM 367 OG1 THR A 24 2.885 -1.860 -9.590 1.00 0.21 O ATOM 368 CG2 THR A 24 1.838 0.279 -9.988 1.00 0.17 C ATOM 0 H THR A 24 0.815 -2.974 -7.945 1.00 0.13 H new ATOM 0 HA THR A 24 2.354 -0.616 -7.331 1.00 0.13 H new ATOM 0 HB THR A 24 0.838 -1.588 -9.783 1.00 0.16 H new ATOM 0 HG1 THR A 24 3.099 -1.831 -10.546 1.00 0.21 H new ATOM 0 HG21 THR A 24 2.013 0.161 -11.057 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.922 0.848 -9.831 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.677 0.811 -9.540 1.00 0.17 H new ATOM 376 N MET A 25 0.700 1.226 -7.147 1.00 0.14 N ATOM 377 CA MET A 25 -0.265 2.280 -6.852 1.00 0.15 C ATOM 378 C MET A 25 0.199 3.604 -7.450 1.00 0.15 C ATOM 379 O MET A 25 1.369 3.759 -7.803 1.00 0.18 O ATOM 380 CB MET A 25 -0.455 2.436 -5.339 1.00 0.18 C ATOM 381 CG MET A 25 0.778 2.971 -4.624 1.00 0.20 C ATOM 382 SD MET A 25 0.418 3.653 -2.992 1.00 0.30 S ATOM 383 CE MET A 25 -0.658 2.399 -2.311 1.00 0.56 C ATOM 0 H MET A 25 1.673 1.503 -7.018 1.00 0.14 H new ATOM 0 HA MET A 25 -1.219 1.999 -7.297 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.293 3.108 -5.153 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.721 1.469 -4.913 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.507 2.167 -4.521 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.239 3.743 -5.239 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.975 2.695 -1.311 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.534 2.285 -2.950 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.123 1.451 -2.256 1.00 0.56 H new ATOM 393 N LYS A 26 -0.720 4.552 -7.557 1.00 0.17 N ATOM 394 CA LYS A 26 -0.410 5.871 -8.106 1.00 0.19 C ATOM 395 C LYS A 26 -0.951 6.952 -7.181 1.00 0.18 C ATOM 396 O LYS A 26 -1.951 6.738 -6.494 1.00 0.19 O ATOM 397 CB LYS A 26 -0.999 6.064 -9.521 1.00 0.23 C ATOM 398 CG LYS A 26 -0.069 5.644 -10.650 1.00 0.43 C ATOM 399 CD LYS A 26 -0.005 4.133 -10.804 1.00 0.70 C ATOM 400 CE LYS A 26 0.755 3.729 -12.061 1.00 1.43 C ATOM 401 NZ LYS A 26 2.188 4.128 -12.005 1.00 2.63 N ATOM 0 H LYS A 26 -1.692 4.435 -7.270 1.00 0.17 H new ATOM 0 HA LYS A 26 0.675 5.948 -8.183 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -1.925 5.493 -9.597 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.260 7.114 -9.653 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.410 6.089 -11.585 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.932 6.031 -10.458 1.00 0.43 H new ATOM 0 HD2 LYS A 26 0.479 3.698 -9.930 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.016 3.728 -10.843 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.685 2.649 -12.194 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.285 4.189 -12.931 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.400 4.773 -12.793 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.379 4.609 -11.103 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 2.787 3.281 -12.080 1.00 2.63 H new ATOM 415 N LYS A 27 -0.285 8.100 -7.156 1.00 0.20 N ATOM 416 CA LYS A 27 -0.716 9.215 -6.316 1.00 0.21 C ATOM 417 C LYS A 27 -2.114 9.660 -6.735 1.00 0.20 C ATOM 418 O LYS A 27 -2.383 9.874 -7.918 1.00 0.23 O ATOM 419 CB LYS A 27 0.288 10.389 -6.401 1.00 0.28 C ATOM 420 CG LYS A 27 -0.338 11.777 -6.300 1.00 0.30 C ATOM 421 CD LYS A 27 -0.692 12.151 -4.870 1.00 0.43 C ATOM 422 CE LYS A 27 -1.138 13.600 -4.777 1.00 0.98 C ATOM 423 NZ LYS A 27 -1.344 14.034 -3.369 1.00 1.29 N ATOM 0 H LYS A 27 0.554 8.285 -7.706 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.748 8.885 -5.278 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.023 10.279 -5.603 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.829 10.318 -7.345 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.354 12.515 -6.705 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.237 11.813 -6.915 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.486 11.499 -4.507 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.172 11.991 -4.225 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.391 14.239 -5.247 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -2.065 13.730 -5.335 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.648 15.029 -3.353 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -2.075 13.442 -2.927 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.453 13.936 -2.842 1.00 1.29 H new ATOM 437 N GLY A 28 -3.008 9.774 -5.764 1.00 0.21 N ATOM 438 CA GLY A 28 -4.372 10.183 -6.067 1.00 0.23 C ATOM 439 C GLY A 28 -5.331 9.011 -6.048 1.00 0.23 C ATOM 440 O GLY A 28 -6.539 9.182 -6.225 1.00 0.29 O ATOM 0 H GLY A 28 -2.820 9.593 -4.778 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.697 10.929 -5.342 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.399 10.658 -7.048 1.00 0.23 H new ATOM 444 N ASP A 29 -4.788 7.820 -5.832 1.00 0.21 N ATOM 445 CA ASP A 29 -5.585 6.605 -5.789 1.00 0.22 C ATOM 446 C ASP A 29 -6.027 6.316 -4.367 1.00 0.19 C ATOM 447 O ASP A 29 -5.318 6.634 -3.408 1.00 0.20 O ATOM 448 CB ASP A 29 -4.789 5.413 -6.329 1.00 0.24 C ATOM 449 CG ASP A 29 -5.562 4.623 -7.365 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.765 4.363 -7.149 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.971 4.247 -8.398 1.00 0.80 O ATOM 0 H ASP A 29 -3.790 7.671 -5.683 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.463 6.755 -6.417 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.858 5.771 -6.769 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.519 4.756 -5.502 1.00 0.24 H new ATOM 456 N ILE A 30 -7.202 5.729 -4.234 1.00 0.19 N ATOM 457 CA ILE A 30 -7.736 5.386 -2.930 1.00 0.18 C ATOM 458 C ILE A 30 -7.538 3.894 -2.700 1.00 0.17 C ATOM 459 O ILE A 30 -8.068 3.060 -3.438 1.00 0.23 O ATOM 460 CB ILE A 30 -9.237 5.774 -2.792 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.408 7.282 -2.521 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.906 4.975 -1.679 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.805 8.191 -3.576 1.00 0.22 C ATOM 0 H ILE A 30 -7.806 5.479 -5.017 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.199 5.955 -2.171 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.718 5.536 -3.741 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.472 7.503 -2.436 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.956 7.517 -1.558 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.954 5.265 -1.603 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.839 3.911 -1.904 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.404 5.178 -0.733 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.975 9.232 -3.300 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.733 8.005 -3.647 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.273 7.990 -4.540 1.00 0.22 H new ATOM 475 N LEU A 31 -6.749 3.568 -1.698 1.00 0.15 N ATOM 476 CA LEU A 31 -6.449 2.185 -1.384 1.00 0.15 C ATOM 477 C LEU A 31 -7.248 1.724 -0.178 1.00 0.14 C ATOM 478 O LEU A 31 -7.621 2.527 0.675 1.00 0.17 O ATOM 479 CB LEU A 31 -4.955 2.021 -1.084 1.00 0.16 C ATOM 480 CG LEU A 31 -4.029 1.795 -2.287 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.220 0.404 -2.859 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.240 2.852 -3.363 1.00 0.18 C ATOM 0 H LEU A 31 -6.301 4.247 -1.082 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.719 1.578 -2.248 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.615 2.912 -0.556 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.836 1.180 -0.401 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.002 1.885 -1.932 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.554 0.266 -3.711 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.990 -0.338 -2.095 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.253 0.283 -3.184 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.567 2.660 -4.199 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.272 2.815 -3.712 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.032 3.839 -2.949 1.00 0.18 H new ATOM 494 N THR A 32 -7.529 0.438 -0.126 1.00 0.16 N ATOM 495 CA THR A 32 -8.245 -0.139 0.997 1.00 0.16 C ATOM 496 C THR A 32 -7.264 -0.881 1.894 1.00 0.14 C ATOM 497 O THR A 32 -6.532 -1.751 1.426 1.00 0.15 O ATOM 498 CB THR A 32 -9.343 -1.109 0.535 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.138 -0.494 -0.485 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.228 -1.512 1.703 1.00 0.20 C ATOM 0 H THR A 32 -7.272 -0.231 -0.851 1.00 0.16 H new ATOM 0 HA THR A 32 -8.722 0.674 1.544 1.00 0.16 H new ATOM 0 HB THR A 32 -8.868 -2.004 0.134 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.835 -1.118 -0.777 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.999 -2.199 1.355 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.623 -2.002 2.466 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.697 -0.624 2.127 1.00 0.20 H new ATOM 508 N LEU A 33 -7.249 -0.530 3.169 1.00 0.13 N ATOM 509 CA LEU A 33 -6.347 -1.151 4.124 1.00 0.12 C ATOM 510 C LEU A 33 -6.832 -2.534 4.520 1.00 0.13 C ATOM 511 O LEU A 33 -8.011 -2.740 4.819 1.00 0.20 O ATOM 512 CB LEU A 33 -6.189 -0.283 5.371 1.00 0.13 C ATOM 513 CG LEU A 33 -4.919 0.559 5.423 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.879 1.361 6.707 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.679 -0.315 5.309 1.00 0.13 C ATOM 0 H LEU A 33 -7.855 0.186 3.568 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.377 -1.249 3.637 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.049 0.382 5.442 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.213 -0.929 6.249 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.929 1.244 4.575 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.968 1.959 6.734 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.747 2.019 6.752 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.894 0.683 7.560 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.788 0.311 5.349 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.659 -1.028 6.134 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.701 -0.856 4.363 1.00 0.13 H new ATOM 527 N LEU A 34 -5.911 -3.476 4.501 1.00 0.13 N ATOM 528 CA LEU A 34 -6.199 -4.852 4.860 1.00 0.14 C ATOM 529 C LEU A 34 -5.439 -5.223 6.131 1.00 0.16 C ATOM 530 O LEU A 34 -5.977 -5.869 7.030 1.00 0.19 O ATOM 531 CB LEU A 34 -5.804 -5.779 3.709 1.00 0.15 C ATOM 532 CG LEU A 34 -6.225 -5.303 2.316 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.726 -6.269 1.258 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.738 -5.149 2.223 1.00 0.20 C ATOM 0 H LEU A 34 -4.940 -3.310 4.236 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.267 -4.963 5.047 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.721 -5.906 3.721 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.242 -6.761 3.888 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.776 -4.325 2.141 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.032 -5.919 0.272 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.638 -6.326 1.301 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.149 -7.257 1.439 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.008 -4.810 1.223 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.214 -6.109 2.422 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.075 -4.418 2.958 1.00 0.20 H new ATOM 546 N ASN A 35 -4.189 -4.788 6.201 1.00 0.15 N ATOM 547 CA ASN A 35 -3.336 -5.053 7.351 1.00 0.17 C ATOM 548 C ASN A 35 -2.317 -3.931 7.488 1.00 0.16 C ATOM 549 O ASN A 35 -1.597 -3.624 6.539 1.00 0.24 O ATOM 550 CB ASN A 35 -2.633 -6.406 7.193 1.00 0.20 C ATOM 551 CG ASN A 35 -1.866 -6.836 8.435 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.289 -6.019 9.148 1.00 0.48 O ATOM 553 ND2 ASN A 35 -1.848 -8.130 8.699 1.00 0.56 N ATOM 0 H ASN A 35 -3.739 -4.243 5.465 1.00 0.15 H new ATOM 0 HA ASN A 35 -3.946 -5.094 8.254 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.375 -7.167 6.952 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.944 -6.353 6.350 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.345 -8.477 9.515 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.338 -8.782 8.087 1.00 0.56 H new ATOM 560 N SER A 36 -2.263 -3.319 8.659 1.00 0.17 N ATOM 561 CA SER A 36 -1.342 -2.225 8.905 1.00 0.17 C ATOM 562 C SER A 36 -0.556 -2.458 10.191 1.00 0.21 C ATOM 563 O SER A 36 -0.168 -1.513 10.878 1.00 0.26 O ATOM 564 CB SER A 36 -2.117 -0.910 8.982 1.00 0.21 C ATOM 565 OG SER A 36 -3.290 -1.059 9.768 1.00 0.29 O ATOM 0 H SER A 36 -2.850 -3.564 9.457 1.00 0.17 H new ATOM 0 HA SER A 36 -0.630 -2.172 8.082 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.483 -0.134 9.411 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.386 -0.583 7.978 1.00 0.21 H new ATOM 0 HG SER A 36 -3.770 -0.205 9.805 1.00 0.29 H new ATOM 571 N THR A 37 -0.316 -3.724 10.508 1.00 0.23 N ATOM 572 CA THR A 37 0.424 -4.077 11.710 1.00 0.30 C ATOM 573 C THR A 37 1.922 -3.798 11.532 1.00 0.28 C ATOM 574 O THR A 37 2.702 -3.869 12.482 1.00 0.32 O ATOM 575 CB THR A 37 0.188 -5.550 12.100 1.00 0.36 C ATOM 576 OG1 THR A 37 0.417 -5.731 13.502 1.00 0.44 O ATOM 577 CG2 THR A 37 1.079 -6.500 11.306 1.00 0.37 C ATOM 0 H THR A 37 -0.623 -4.521 9.950 1.00 0.23 H new ATOM 0 HA THR A 37 0.053 -3.452 12.522 1.00 0.30 H new ATOM 0 HB THR A 37 -0.849 -5.788 11.862 1.00 0.36 H new ATOM 0 HG1 THR A 37 0.263 -6.669 13.740 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.880 -7.527 11.612 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.869 -6.392 10.242 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.125 -6.261 11.496 1.00 0.37 H new ATOM 585 N ASN A 38 2.303 -3.469 10.307 1.00 0.22 N ATOM 586 CA ASN A 38 3.685 -3.160 9.974 1.00 0.21 C ATOM 587 C ASN A 38 3.824 -1.640 9.883 1.00 0.20 C ATOM 588 O ASN A 38 2.870 -0.957 9.537 1.00 0.23 O ATOM 589 CB ASN A 38 4.054 -3.850 8.653 1.00 0.21 C ATOM 590 CG ASN A 38 5.549 -3.838 8.336 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.243 -2.852 8.573 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.061 -4.932 7.778 1.00 0.27 N ATOM 0 H ASN A 38 1.662 -3.409 9.516 1.00 0.22 H new ATOM 0 HA ASN A 38 4.370 -3.528 10.738 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.710 -4.884 8.687 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.518 -3.362 7.839 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.051 -4.966 7.537 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.463 -5.737 7.592 1.00 0.27 H new ATOM 599 N LYS A 39 4.985 -1.111 10.220 1.00 0.20 N ATOM 600 CA LYS A 39 5.214 0.306 10.209 1.00 0.23 C ATOM 601 C LYS A 39 5.738 0.811 8.867 1.00 0.18 C ATOM 602 O LYS A 39 5.565 1.981 8.533 1.00 0.25 O ATOM 603 CB LYS A 39 6.241 0.593 11.297 1.00 0.38 C ATOM 604 CG LYS A 39 5.707 0.612 12.726 1.00 1.06 C ATOM 605 CD LYS A 39 6.843 0.645 13.732 1.00 1.56 C ATOM 606 CE LYS A 39 7.574 1.978 13.707 1.00 2.65 C ATOM 607 NZ LYS A 39 8.822 1.933 14.506 1.00 3.36 N ATOM 0 H LYS A 39 5.794 -1.661 10.509 1.00 0.20 H new ATOM 0 HA LYS A 39 4.269 0.821 10.382 1.00 0.23 H new ATOM 0 HB2 LYS A 39 7.029 -0.158 11.234 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.703 1.558 11.089 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.067 1.483 12.867 1.00 1.06 H new ATOM 0 HG3 LYS A 39 5.089 -0.269 12.899 1.00 1.06 H new ATOM 0 HD2 LYS A 39 6.449 0.464 14.732 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.545 -0.160 13.515 1.00 1.56 H new ATOM 0 HE2 LYS A 39 7.811 2.244 12.677 1.00 2.65 H new ATOM 0 HE3 LYS A 39 6.921 2.759 14.096 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.294 2.859 14.466 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.593 1.703 15.494 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 9.456 1.205 14.119 1.00 3.36 H new ATOM 621 N ASP A 40 6.373 -0.060 8.100 1.00 0.17 N ATOM 622 CA ASP A 40 6.942 0.352 6.816 1.00 0.16 C ATOM 623 C ASP A 40 6.144 -0.159 5.632 1.00 0.13 C ATOM 624 O ASP A 40 6.179 0.433 4.553 1.00 0.14 O ATOM 625 CB ASP A 40 8.386 -0.128 6.683 1.00 0.22 C ATOM 626 CG ASP A 40 9.358 0.727 7.462 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.493 1.925 7.136 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.997 0.201 8.396 1.00 0.64 O ATOM 0 H ASP A 40 6.509 -1.043 8.334 1.00 0.17 H new ATOM 0 HA ASP A 40 6.907 1.441 6.805 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.456 -1.159 7.031 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.670 -0.127 5.631 1.00 0.22 H new ATOM 633 N TRP A 41 5.420 -1.244 5.823 1.00 0.11 N ATOM 634 CA TRP A 41 4.647 -1.830 4.738 1.00 0.11 C ATOM 635 C TRP A 41 3.203 -2.069 5.157 1.00 0.10 C ATOM 636 O TRP A 41 2.942 -2.679 6.188 1.00 0.13 O ATOM 637 CB TRP A 41 5.285 -3.148 4.291 1.00 0.11 C ATOM 638 CG TRP A 41 6.656 -2.988 3.709 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.841 -3.067 4.378 1.00 0.18 C ATOM 640 CD2 TRP A 41 6.986 -2.725 2.339 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.886 -2.875 3.510 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.389 -2.661 2.255 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.235 -2.539 1.175 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.052 -2.419 1.057 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.896 -2.299 -0.012 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.291 -2.242 -0.064 1.00 0.20 C ATOM 0 H TRP A 41 5.349 -1.738 6.713 1.00 0.11 H new ATOM 0 HA TRP A 41 4.648 -1.127 3.905 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.339 -3.823 5.145 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.639 -3.621 3.551 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.942 -3.254 5.437 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.875 -2.890 3.761 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.156 -2.582 1.204 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.130 -2.373 1.014 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.325 -2.153 -0.917 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.778 -2.054 -1.010 1.00 0.20 H new ATOM 657 N TRP A 42 2.270 -1.592 4.352 1.00 0.09 N ATOM 658 CA TRP A 42 0.856 -1.762 4.645 1.00 0.10 C ATOM 659 C TRP A 42 0.194 -2.589 3.554 1.00 0.11 C ATOM 660 O TRP A 42 0.383 -2.335 2.365 1.00 0.12 O ATOM 661 CB TRP A 42 0.153 -0.401 4.785 1.00 0.10 C ATOM 662 CG TRP A 42 0.350 0.231 6.134 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.144 -0.236 7.135 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.252 1.435 6.637 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.077 0.595 8.221 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.229 1.629 7.942 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.146 2.369 6.113 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.151 2.713 8.724 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.527 3.449 6.894 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.028 3.609 8.186 1.00 0.19 C ATOM 0 H TRP A 42 2.465 -1.083 3.490 1.00 0.09 H new ATOM 0 HA TRP A 42 0.764 -2.288 5.595 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.527 0.275 4.016 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.914 -0.530 4.604 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.742 -1.134 7.081 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.580 0.463 9.098 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.536 2.252 5.113 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.235 2.842 9.724 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.220 4.176 6.496 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.342 4.459 8.773 1.00 0.19 H new ATOM 681 N LYS A 43 -0.557 -3.596 3.967 1.00 0.12 N ATOM 682 CA LYS A 43 -1.260 -4.459 3.035 1.00 0.15 C ATOM 683 C LYS A 43 -2.537 -3.769 2.593 1.00 0.12 C ATOM 684 O LYS A 43 -3.396 -3.469 3.418 1.00 0.13 O ATOM 685 CB LYS A 43 -1.590 -5.800 3.695 1.00 0.22 C ATOM 686 CG LYS A 43 -2.116 -6.856 2.726 1.00 0.27 C ATOM 687 CD LYS A 43 -2.569 -8.102 3.471 1.00 0.43 C ATOM 688 CE LYS A 43 -2.796 -9.285 2.540 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.641 -8.935 1.368 1.00 1.83 N ATOM 0 H LYS A 43 -0.695 -3.836 4.949 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.626 -4.651 2.170 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.694 -6.183 4.183 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.333 -5.636 4.476 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.949 -6.447 2.154 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.337 -7.119 2.011 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.820 -8.369 4.217 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.491 -7.885 4.009 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.833 -9.658 2.191 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.269 -10.095 3.096 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.821 -9.789 0.803 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.545 -8.541 1.697 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.148 -8.230 0.783 1.00 1.83 H new ATOM 703 N VAL A 44 -2.657 -3.513 1.306 1.00 0.12 N ATOM 704 CA VAL A 44 -3.825 -2.834 0.775 1.00 0.12 C ATOM 705 C VAL A 44 -4.355 -3.527 -0.472 1.00 0.12 C ATOM 706 O VAL A 44 -3.762 -4.485 -0.972 1.00 0.17 O ATOM 707 CB VAL A 44 -3.512 -1.362 0.430 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.325 -0.533 1.691 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.280 -1.272 -0.460 1.00 0.17 C ATOM 0 H VAL A 44 -1.959 -3.765 0.606 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.585 -2.869 1.556 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.363 -0.955 -0.116 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.106 0.499 1.419 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.238 -0.565 2.286 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.497 -0.938 2.273 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.075 -0.227 -0.693 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.424 -1.703 0.059 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.458 -1.821 -1.384 1.00 0.17 H new ATOM 719 N GLU A 45 -5.486 -3.042 -0.952 1.00 0.13 N ATOM 720 CA GLU A 45 -6.123 -3.581 -2.141 1.00 0.16 C ATOM 721 C GLU A 45 -6.444 -2.467 -3.136 1.00 0.16 C ATOM 722 O GLU A 45 -7.159 -1.518 -2.805 1.00 0.18 O ATOM 723 CB GLU A 45 -7.418 -4.303 -1.753 1.00 0.27 C ATOM 724 CG GLU A 45 -8.173 -4.890 -2.934 1.00 0.40 C ATOM 725 CD GLU A 45 -9.604 -5.237 -2.585 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.832 -6.323 -2.007 1.00 0.93 O ATOM 727 OE2 GLU A 45 -10.504 -4.429 -2.892 1.00 1.35 O ATOM 0 H GLU A 45 -5.990 -2.263 -0.528 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.434 -4.284 -2.610 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.180 -5.103 -1.052 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.069 -3.604 -1.229 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.165 -4.177 -3.758 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.659 -5.786 -3.282 1.00 0.40 H new ATOM 734 N VAL A 46 -5.903 -2.576 -4.344 1.00 0.18 N ATOM 735 CA VAL A 46 -6.171 -1.598 -5.390 1.00 0.21 C ATOM 736 C VAL A 46 -7.093 -2.225 -6.388 1.00 0.24 C ATOM 737 O VAL A 46 -6.677 -3.155 -7.060 1.00 0.25 O ATOM 738 CB VAL A 46 -4.923 -1.154 -6.171 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.794 0.358 -6.161 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.675 -1.840 -5.657 1.00 0.26 C ATOM 0 H VAL A 46 -5.277 -3.331 -4.623 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.586 -0.722 -4.891 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.042 -1.463 -7.209 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.905 0.651 -6.719 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.675 0.801 -6.624 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.709 0.709 -5.133 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.812 -1.503 -6.231 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.530 -1.592 -4.605 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.783 -2.919 -5.764 1.00 0.26 H new ATOM 750 N ASN A 47 -8.315 -1.704 -6.473 1.00 0.31 N ATOM 751 CA ASN A 47 -9.380 -2.170 -7.376 1.00 0.40 C ATOM 752 C ASN A 47 -9.723 -3.634 -7.146 1.00 0.46 C ATOM 753 O ASN A 47 -10.846 -3.984 -6.781 1.00 0.94 O ATOM 754 CB ASN A 47 -9.079 -1.909 -8.875 1.00 0.46 C ATOM 755 CG ASN A 47 -7.633 -2.032 -9.326 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.192 -3.106 -9.742 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.888 -0.935 -9.269 1.00 0.88 N ATOM 0 H ASN A 47 -8.608 -0.916 -5.896 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.252 -1.568 -7.122 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.677 -2.603 -9.465 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -9.424 -0.904 -9.119 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.916 -0.962 -9.575 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -7.288 -0.065 -8.919 1.00 0.88 H new ATOM 764 N ASP A 48 -8.748 -4.461 -7.363 1.00 0.33 N ATOM 765 CA ASP A 48 -8.888 -5.909 -7.188 1.00 0.32 C ATOM 766 C ASP A 48 -7.563 -6.581 -6.821 1.00 0.28 C ATOM 767 O ASP A 48 -7.538 -7.747 -6.427 1.00 0.33 O ATOM 768 CB ASP A 48 -9.425 -6.554 -8.462 1.00 0.38 C ATOM 769 CG ASP A 48 -9.907 -7.970 -8.223 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.900 -8.144 -7.485 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.298 -8.917 -8.769 1.00 0.52 O ATOM 0 H ASP A 48 -7.820 -4.168 -7.669 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.589 -6.054 -6.366 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.246 -5.953 -8.854 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.644 -6.561 -9.222 1.00 0.38 H new ATOM 776 N ARG A 49 -6.471 -5.844 -6.912 1.00 0.23 N ATOM 777 CA ARG A 49 -5.159 -6.400 -6.629 1.00 0.21 C ATOM 778 C ARG A 49 -4.762 -6.145 -5.185 1.00 0.19 C ATOM 779 O ARG A 49 -4.593 -4.999 -4.769 1.00 0.30 O ATOM 780 CB ARG A 49 -4.109 -5.812 -7.577 1.00 0.25 C ATOM 781 CG ARG A 49 -4.347 -6.126 -9.054 1.00 0.31 C ATOM 782 CD ARG A 49 -4.264 -7.617 -9.352 1.00 0.35 C ATOM 783 NE ARG A 49 -5.541 -8.308 -9.151 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.661 -9.483 -8.533 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.587 -10.093 -8.044 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.858 -10.044 -8.396 1.00 0.51 N ATOM 0 H ARG A 49 -6.466 -4.860 -7.179 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.209 -7.477 -6.787 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.085 -4.730 -7.447 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.127 -6.189 -7.291 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.328 -5.754 -9.348 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.611 -5.596 -9.658 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.937 -7.759 -10.382 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.507 -8.069 -8.712 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.388 -7.863 -9.505 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.667 -9.662 -8.141 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.682 -10.992 -7.572 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.686 -9.575 -8.764 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.949 -10.943 -7.923 1.00 0.51 H new ATOM 800 N GLN A 50 -4.632 -7.217 -4.426 1.00 0.15 N ATOM 801 CA GLN A 50 -4.251 -7.122 -3.030 1.00 0.14 C ATOM 802 C GLN A 50 -2.763 -7.385 -2.863 1.00 0.12 C ATOM 803 O GLN A 50 -2.222 -8.336 -3.429 1.00 0.18 O ATOM 804 CB GLN A 50 -5.049 -8.116 -2.186 1.00 0.18 C ATOM 805 CG GLN A 50 -6.495 -7.708 -1.975 1.00 0.24 C ATOM 806 CD GLN A 50 -7.238 -8.635 -1.033 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.645 -9.518 -0.414 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.536 -8.424 -0.897 1.00 1.19 N ATOM 0 H GLN A 50 -4.786 -8.170 -4.756 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.472 -6.111 -2.688 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -5.022 -9.093 -2.668 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.566 -8.226 -1.215 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.527 -6.693 -1.578 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -7.006 -7.690 -2.937 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.990 -7.681 -1.428 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -9.083 -9.004 -0.261 1.00 1.19 H new ATOM 817 N GLY A 51 -2.118 -6.538 -2.081 1.00 0.10 N ATOM 818 CA GLY A 51 -0.697 -6.678 -1.824 1.00 0.10 C ATOM 819 C GLY A 51 -0.166 -5.584 -0.934 1.00 0.09 C ATOM 820 O GLY A 51 -0.935 -4.792 -0.396 1.00 0.11 O ATOM 0 H GLY A 51 -2.557 -5.745 -1.613 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.508 -7.645 -1.359 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.156 -6.668 -2.770 1.00 0.10 H new ATOM 824 N PHE A 52 1.136 -5.539 -0.769 1.00 0.09 N ATOM 825 CA PHE A 52 1.759 -4.576 0.117 1.00 0.09 C ATOM 826 C PHE A 52 2.333 -3.361 -0.594 1.00 0.09 C ATOM 827 O PHE A 52 2.774 -3.433 -1.743 1.00 0.09 O ATOM 828 CB PHE A 52 2.866 -5.270 0.895 1.00 0.11 C ATOM 829 CG PHE A 52 2.360 -6.212 1.942 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.767 -7.413 1.583 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.488 -5.904 3.287 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.308 -8.287 2.548 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.035 -6.776 4.256 1.00 0.16 C ATOM 834 CZ PHE A 52 1.446 -7.971 3.886 1.00 0.19 C ATOM 0 H PHE A 52 1.791 -6.163 -1.240 1.00 0.09 H new ATOM 0 HA PHE A 52 0.975 -4.203 0.776 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.499 -5.820 0.198 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.494 -4.516 1.369 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.663 -7.667 0.538 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.947 -4.971 3.580 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.842 -9.217 2.257 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.140 -6.526 5.301 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.094 -8.657 4.642 1.00 0.19 H new ATOM 844 N VAL A 53 2.300 -2.242 0.119 1.00 0.10 N ATOM 845 CA VAL A 53 2.840 -0.975 -0.349 1.00 0.10 C ATOM 846 C VAL A 53 3.500 -0.257 0.823 1.00 0.10 C ATOM 847 O VAL A 53 3.206 -0.562 1.982 1.00 0.10 O ATOM 848 CB VAL A 53 1.751 -0.048 -0.938 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.005 -0.736 -2.059 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.787 0.411 0.146 1.00 0.11 C ATOM 0 H VAL A 53 1.891 -2.190 1.052 1.00 0.10 H new ATOM 0 HA VAL A 53 3.556 -1.197 -1.140 1.00 0.10 H new ATOM 0 HB VAL A 53 2.245 0.832 -1.349 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.245 -0.064 -2.457 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.704 -1.002 -2.852 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.528 -1.639 -1.678 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.030 1.062 -0.292 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.304 -0.457 0.595 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.336 0.958 0.913 1.00 0.11 H new ATOM 860 N PRO A 54 4.423 0.671 0.551 1.00 0.10 N ATOM 861 CA PRO A 54 5.088 1.445 1.598 1.00 0.11 C ATOM 862 C PRO A 54 4.084 2.253 2.407 1.00 0.10 C ATOM 863 O PRO A 54 3.287 3.004 1.846 1.00 0.10 O ATOM 864 CB PRO A 54 6.006 2.389 0.818 1.00 0.11 C ATOM 865 CG PRO A 54 6.210 1.716 -0.492 1.00 0.12 C ATOM 866 CD PRO A 54 4.913 1.025 -0.786 1.00 0.12 C ATOM 0 HA PRO A 54 5.616 0.811 2.310 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.550 3.371 0.692 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.952 2.541 1.337 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.457 2.437 -1.271 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.034 1.004 -0.445 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.217 1.678 -1.312 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.057 0.143 -1.411 1.00 0.12 H new ATOM 874 N ALA A 55 4.120 2.093 3.718 1.00 0.11 N ATOM 875 CA ALA A 55 3.212 2.812 4.600 1.00 0.11 C ATOM 876 C ALA A 55 3.421 4.314 4.468 1.00 0.12 C ATOM 877 O ALA A 55 2.478 5.091 4.566 1.00 0.16 O ATOM 878 CB ALA A 55 3.423 2.377 6.037 1.00 0.12 C ATOM 0 H ALA A 55 4.769 1.470 4.198 1.00 0.11 H new ATOM 0 HA ALA A 55 2.188 2.578 4.310 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.738 2.922 6.686 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.233 1.307 6.125 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.450 2.588 6.334 1.00 0.12 H new ATOM 884 N ALA A 56 4.667 4.710 4.216 1.00 0.12 N ATOM 885 CA ALA A 56 5.017 6.119 4.064 1.00 0.15 C ATOM 886 C ALA A 56 4.475 6.689 2.754 1.00 0.14 C ATOM 887 O ALA A 56 4.548 7.892 2.512 1.00 0.17 O ATOM 888 CB ALA A 56 6.528 6.292 4.120 1.00 0.17 C ATOM 0 H ALA A 56 5.454 4.070 4.112 1.00 0.12 H new ATOM 0 HA ALA A 56 4.560 6.669 4.887 1.00 0.15 H new ATOM 0 HB1 ALA A 56 6.778 7.347 4.006 1.00 0.17 H new ATOM 0 HB2 ALA A 56 6.900 5.933 5.080 1.00 0.17 H new ATOM 0 HB3 ALA A 56 6.990 5.720 3.315 1.00 0.17 H new ATOM 894 N TYR A 57 3.920 5.818 1.921 1.00 0.12 N ATOM 895 CA TYR A 57 3.375 6.228 0.628 1.00 0.12 C ATOM 896 C TYR A 57 1.866 6.306 0.698 1.00 0.12 C ATOM 897 O TYR A 57 1.200 6.629 -0.284 1.00 0.13 O ATOM 898 CB TYR A 57 3.764 5.238 -0.475 1.00 0.11 C ATOM 899 CG TYR A 57 5.169 5.409 -0.998 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.257 5.444 -0.139 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.402 5.531 -2.361 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.538 5.597 -0.620 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.681 5.683 -2.852 1.00 0.14 C ATOM 904 CZ TYR A 57 7.747 5.718 -1.977 1.00 0.14 C ATOM 905 OH TYR A 57 9.024 5.867 -2.459 1.00 0.17 O ATOM 0 H TYR A 57 3.834 4.820 2.116 1.00 0.12 H new ATOM 0 HA TYR A 57 3.790 7.208 0.392 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.653 4.224 -0.092 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.065 5.344 -1.305 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.097 5.350 0.925 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.568 5.506 -3.047 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.375 5.622 0.062 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.848 5.774 -3.915 1.00 0.14 H new ATOM 0 HH TYR A 57 9.661 5.483 -1.821 1.00 0.17 H new ATOM 915 N VAL A 58 1.335 6.028 1.870 1.00 0.13 N ATOM 916 CA VAL A 58 -0.093 6.022 2.065 1.00 0.13 C ATOM 917 C VAL A 58 -0.466 6.766 3.349 1.00 0.16 C ATOM 918 O VAL A 58 0.319 6.819 4.295 1.00 0.19 O ATOM 919 CB VAL A 58 -0.589 4.559 2.080 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.295 4.205 3.370 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.471 4.272 0.878 1.00 0.12 C ATOM 0 H VAL A 58 1.877 5.803 2.704 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.583 6.547 1.245 1.00 0.13 H new ATOM 0 HB VAL A 58 0.294 3.923 2.018 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.625 3.167 3.331 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.610 4.337 4.208 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.160 4.855 3.502 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.807 3.236 0.912 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.336 4.935 0.895 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.904 4.439 -0.038 1.00 0.12 H new ATOM 931 N LYS A 59 -1.649 7.366 3.365 1.00 0.16 N ATOM 932 CA LYS A 59 -2.110 8.110 4.529 1.00 0.21 C ATOM 933 C LYS A 59 -3.553 7.748 4.872 1.00 0.17 C ATOM 934 O LYS A 59 -4.386 7.571 3.981 1.00 0.16 O ATOM 935 CB LYS A 59 -1.969 9.628 4.268 1.00 0.28 C ATOM 936 CG LYS A 59 -3.142 10.471 4.749 1.00 0.25 C ATOM 937 CD LYS A 59 -4.070 10.838 3.601 1.00 0.43 C ATOM 938 CE LYS A 59 -5.377 11.432 4.104 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.168 12.732 4.795 1.00 0.53 N ATOM 0 H LYS A 59 -2.306 7.352 2.585 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.491 7.841 5.385 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -1.061 9.983 4.755 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.840 9.788 3.198 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.699 9.922 5.508 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.769 11.379 5.222 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.573 11.553 2.946 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -4.279 9.950 3.004 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -6.058 11.573 3.265 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.855 10.730 4.788 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.087 13.119 5.092 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.566 12.588 5.631 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.705 13.400 4.146 1.00 0.53 H new ATOM 953 N LYS A 60 -3.822 7.617 6.168 1.00 0.18 N ATOM 954 CA LYS A 60 -5.169 7.300 6.662 1.00 0.18 C ATOM 955 C LYS A 60 -6.154 8.368 6.209 1.00 0.20 C ATOM 956 O LYS A 60 -6.012 9.540 6.564 1.00 0.25 O ATOM 957 CB LYS A 60 -5.226 7.243 8.209 1.00 0.20 C ATOM 958 CG LYS A 60 -5.458 5.872 8.841 1.00 0.59 C ATOM 959 CD LYS A 60 -4.382 4.873 8.496 1.00 0.19 C ATOM 960 CE LYS A 60 -4.218 3.848 9.616 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.515 3.213 9.981 1.00 0.84 N ATOM 0 H LYS A 60 -3.124 7.725 6.903 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.428 6.322 6.257 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.289 7.642 8.598 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.020 7.910 8.544 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.510 5.982 9.924 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.423 5.486 8.513 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.635 4.365 7.566 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.438 5.391 8.329 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.512 3.078 9.304 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.792 4.334 10.494 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.717 3.388 10.986 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.276 3.618 9.399 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.459 2.188 9.813 1.00 0.84 H new ATOM 975 N LEU A 61 -7.148 7.968 5.437 1.00 0.22 N ATOM 976 CA LEU A 61 -8.161 8.912 4.971 1.00 0.27 C ATOM 977 C LEU A 61 -9.127 9.208 6.104 1.00 0.42 C ATOM 978 O LEU A 61 -9.808 10.229 6.123 1.00 0.54 O ATOM 979 CB LEU A 61 -8.925 8.359 3.767 1.00 0.24 C ATOM 980 CG LEU A 61 -8.224 8.496 2.415 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.919 7.633 1.379 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.196 9.948 1.956 1.00 0.26 C ATOM 0 H LEU A 61 -7.280 7.008 5.119 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.662 9.829 4.657 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.129 7.303 3.944 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.889 8.865 3.708 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.194 8.158 2.530 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.412 7.737 0.420 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.888 6.590 1.694 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.957 7.951 1.278 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.692 10.015 0.992 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.216 10.318 1.858 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.660 10.551 2.689 1.00 0.26 H new ATOM 1081 N PRO B 6 11.330 0.168 2.582 1.00 0.27 N ATOM 1082 CA PRO B 6 10.832 0.583 1.272 1.00 0.25 C ATOM 1083 C PRO B 6 11.629 1.754 0.701 1.00 0.23 C ATOM 1084 O PRO B 6 12.327 2.453 1.443 1.00 0.29 O ATOM 1085 CB PRO B 6 9.393 1.007 1.574 1.00 0.38 C ATOM 1086 CG PRO B 6 9.428 1.491 2.983 1.00 0.50 C ATOM 1087 CD PRO B 6 10.496 0.693 3.682 1.00 0.44 C ATOM 0 HA PRO B 6 10.913 -0.206 0.524 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.061 1.791 0.894 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.702 0.172 1.459 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.652 2.557 3.022 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.461 1.351 3.466 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.078 1.315 4.362 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.067 -0.113 4.277 1.00 0.44 H new ATOM 1095 N PRO B 7 11.547 1.978 -0.622 1.00 0.31 N ATOM 1096 CA PRO B 7 12.256 3.078 -1.282 1.00 0.38 C ATOM 1097 C PRO B 7 11.860 4.435 -0.703 1.00 0.30 C ATOM 1098 O PRO B 7 10.674 4.709 -0.502 1.00 0.32 O ATOM 1099 CB PRO B 7 11.827 2.971 -2.753 1.00 0.54 C ATOM 1100 CG PRO B 7 10.612 2.107 -2.750 1.00 0.61 C ATOM 1101 CD PRO B 7 10.766 1.178 -1.579 1.00 0.47 C ATOM 0 HA PRO B 7 13.335 3.006 -1.147 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.609 3.954 -3.171 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.618 2.534 -3.362 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.707 2.707 -2.655 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.528 1.549 -3.682 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.800 0.885 -1.167 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.285 0.261 -1.857 1.00 0.47 H new