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 43 LYS NZ :NH3+ 179:sc= -0.225 (180deg=-0.187) USER MOD Set 1.2: A 50 GLN : amide:sc= 0.553 K(o=0.33,f=-5.7!) USER MOD Set 2.1: A 16 GLN : amide:sc= -0.411 X(o=0.96,f=1.1) USER MOD Set 2.2: A 24 THR OG1 : rot 104:sc= 1.38 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -134:sc= -1.49! USER MOD Single : A 18 LYS NZ :NH3+ 155:sc= -1.33! (180deg=-2.02!) USER MOD Single : A 19 SER OG : rot -109:sc= 1.23 USER MOD Single : A 25 MET CE :methyl 161:sc= -11.1! (180deg=-11.6!) USER MOD Single : A 26 LYS NZ :NH3+ -107:sc= 1.03 (180deg=-0.694) 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= 0.409 K(o=0.41,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= 0.0259 K(o=0.026,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.57 X(o=-2.6,f=-2.9) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 139:sc= 0.246 (180deg=-0.014) USER MOD Single : A 60 LYS NZ :NH3+ 171:sc= 1.05 (180deg=0.809) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.247 0.269 5.691 1.00 0.40 N ATOM 91 CA GLU A 7 -10.421 1.414 6.070 1.00 0.30 C ATOM 92 C GLU A 7 -9.679 1.912 4.835 1.00 0.21 C ATOM 93 O GLU A 7 -8.888 1.178 4.247 1.00 0.27 O ATOM 94 CB GLU A 7 -9.427 1.002 7.162 1.00 0.41 C ATOM 95 CG GLU A 7 -8.866 2.162 7.971 1.00 0.62 C ATOM 96 CD GLU A 7 -8.026 1.691 9.136 1.00 0.89 C ATOM 97 OE1 GLU A 7 -8.592 1.418 10.219 1.00 1.62 O ATOM 98 OE2 GLU A 7 -6.794 1.587 8.982 1.00 1.75 O ATOM 0 HA GLU A 7 -11.049 2.213 6.463 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.920 0.306 7.841 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.600 0.464 6.699 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -8.262 2.797 7.323 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -9.687 2.775 8.342 1.00 0.62 H new ATOM 105 N LEU A 8 -9.940 3.141 4.431 1.00 0.28 N ATOM 106 CA LEU A 8 -9.310 3.674 3.235 1.00 0.22 C ATOM 107 C LEU A 8 -8.098 4.541 3.519 1.00 0.18 C ATOM 108 O LEU A 8 -7.971 5.170 4.576 1.00 0.23 O ATOM 109 CB LEU A 8 -10.316 4.465 2.407 1.00 0.25 C ATOM 110 CG LEU A 8 -11.442 3.627 1.802 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.496 4.512 1.145 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.892 2.620 0.802 1.00 0.32 C ATOM 0 H LEU A 8 -10.575 3.783 4.905 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.957 2.807 2.676 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.755 5.240 3.036 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.785 4.972 1.601 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.920 3.079 2.614 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.284 3.888 0.724 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.924 5.183 1.890 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.035 5.099 0.351 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.712 2.036 0.385 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.378 3.148 -0.001 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.191 1.954 1.305 1.00 0.32 H new ATOM 124 N VAL A 9 -7.216 4.557 2.539 1.00 0.13 N ATOM 125 CA VAL A 9 -5.996 5.341 2.582 1.00 0.12 C ATOM 126 C VAL A 9 -5.791 6.062 1.263 1.00 0.11 C ATOM 127 O VAL A 9 -6.359 5.683 0.239 1.00 0.11 O ATOM 128 CB VAL A 9 -4.742 4.489 2.856 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.535 4.286 4.338 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.812 3.157 2.137 1.00 0.13 C ATOM 0 H VAL A 9 -7.327 4.019 1.679 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.119 6.046 3.404 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.884 5.036 2.465 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.643 3.681 4.501 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.411 5.254 4.824 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.401 3.776 4.760 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.912 2.580 2.351 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.687 2.605 2.479 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.887 3.327 1.063 1.00 0.13 H new ATOM 140 N LEU A 10 -4.975 7.090 1.292 1.00 0.11 N ATOM 141 CA LEU A 10 -4.685 7.865 0.101 1.00 0.11 C ATOM 142 C LEU A 10 -3.256 7.609 -0.344 1.00 0.11 C ATOM 143 O LEU A 10 -2.350 7.560 0.485 1.00 0.12 O ATOM 144 CB LEU A 10 -4.885 9.353 0.377 1.00 0.13 C ATOM 145 CG LEU A 10 -4.466 10.284 -0.761 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.573 10.403 -1.797 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.083 11.652 -0.220 1.00 0.18 C ATOM 0 H LEU A 10 -4.496 7.413 2.132 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.368 7.561 -0.692 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.938 9.527 0.600 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.321 9.620 1.271 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.592 9.854 -1.249 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.252 11.070 -2.597 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.791 9.419 -2.211 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.470 10.806 -1.326 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.788 12.300 -1.045 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.936 12.090 0.298 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.250 11.548 0.475 1.00 0.18 H new ATOM 159 N ALA A 11 -3.060 7.420 -1.642 1.00 0.11 N ATOM 160 CA ALA A 11 -1.728 7.185 -2.173 1.00 0.12 C ATOM 161 C ALA A 11 -1.024 8.515 -2.426 1.00 0.12 C ATOM 162 O ALA A 11 -1.383 9.251 -3.350 1.00 0.14 O ATOM 163 CB ALA A 11 -1.793 6.371 -3.456 1.00 0.13 C ATOM 0 H ALA A 11 -3.803 7.425 -2.341 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.159 6.616 -1.438 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.784 6.208 -3.835 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.265 5.409 -3.253 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.377 6.912 -4.201 1.00 0.13 H new ATOM 169 N LEU A 12 -0.035 8.819 -1.599 1.00 0.13 N ATOM 170 CA LEU A 12 0.710 10.064 -1.701 1.00 0.14 C ATOM 171 C LEU A 12 1.639 10.101 -2.910 1.00 0.15 C ATOM 172 O LEU A 12 1.832 11.154 -3.520 1.00 0.19 O ATOM 173 CB LEU A 12 1.539 10.282 -0.434 1.00 0.16 C ATOM 174 CG LEU A 12 0.750 10.779 0.780 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.213 9.722 1.278 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.692 11.211 1.898 1.00 0.21 C ATOM 0 H LEU A 12 0.273 8.211 -0.840 1.00 0.13 H new ATOM 0 HA LEU A 12 -0.026 10.858 -1.823 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.027 9.343 -0.171 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.328 11.001 -0.654 1.00 0.16 H new ATOM 0 HG LEU A 12 0.168 11.645 0.465 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.759 10.104 2.141 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.918 9.469 0.486 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.343 8.830 1.567 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.109 11.560 2.750 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.308 10.365 2.202 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.333 12.017 1.542 1.00 0.21 H new ATOM 188 N TYR A 13 2.232 8.962 -3.250 1.00 0.15 N ATOM 189 CA TYR A 13 3.168 8.908 -4.369 1.00 0.17 C ATOM 190 C TYR A 13 2.950 7.658 -5.214 1.00 0.16 C ATOM 191 O TYR A 13 2.198 6.761 -4.836 1.00 0.16 O ATOM 192 CB TYR A 13 4.617 8.932 -3.856 1.00 0.19 C ATOM 193 CG TYR A 13 4.811 9.709 -2.568 1.00 0.18 C ATOM 194 CD1 TYR A 13 4.931 11.094 -2.573 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.871 9.053 -1.347 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.103 11.799 -1.398 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.044 9.751 -0.170 1.00 0.19 C ATOM 198 CZ TYR A 13 5.159 11.123 -0.202 1.00 0.21 C ATOM 199 OH TYR A 13 5.326 11.824 0.972 1.00 0.24 O ATOM 0 H TYR A 13 2.084 8.072 -2.774 1.00 0.15 H new ATOM 0 HA TYR A 13 2.987 9.784 -4.992 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.952 7.906 -3.702 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.256 9.364 -4.627 1.00 0.19 H new ATOM 0 HD1 TYR A 13 4.889 11.627 -3.511 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.781 7.977 -1.318 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.193 12.875 -1.418 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.089 9.224 0.772 1.00 0.19 H new ATOM 0 HH TYR A 13 5.344 11.199 1.727 1.00 0.24 H new ATOM 209 N ASP A 14 3.614 7.616 -6.362 1.00 0.17 N ATOM 210 CA ASP A 14 3.532 6.489 -7.265 1.00 0.17 C ATOM 211 C ASP A 14 4.478 5.404 -6.788 1.00 0.16 C ATOM 212 O ASP A 14 5.620 5.681 -6.411 1.00 0.21 O ATOM 213 CB ASP A 14 3.899 6.918 -8.693 1.00 0.23 C ATOM 214 CG ASP A 14 3.830 5.774 -9.687 1.00 1.05 C ATOM 215 OD1 ASP A 14 4.810 5.006 -9.790 1.00 1.06 O ATOM 216 OD2 ASP A 14 2.800 5.643 -10.380 1.00 2.02 O ATOM 0 H ASP A 14 4.224 8.366 -6.688 1.00 0.17 H new ATOM 0 HA ASP A 14 2.511 6.108 -7.275 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.225 7.713 -9.013 1.00 0.23 H new ATOM 0 HB3 ASP A 14 4.906 7.334 -8.695 1.00 0.23 H new ATOM 221 N TYR A 15 4.002 4.182 -6.800 1.00 0.13 N ATOM 222 CA TYR A 15 4.800 3.051 -6.356 1.00 0.12 C ATOM 223 C TYR A 15 4.632 1.868 -7.299 1.00 0.14 C ATOM 224 O TYR A 15 3.553 1.651 -7.844 1.00 0.18 O ATOM 225 CB TYR A 15 4.404 2.640 -4.936 1.00 0.13 C ATOM 226 CG TYR A 15 5.187 1.458 -4.414 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.550 1.562 -4.170 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.568 0.236 -4.170 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.272 0.489 -3.700 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.288 -0.843 -3.694 1.00 0.26 C ATOM 231 CZ TYR A 15 6.640 -0.710 -3.462 1.00 0.29 C ATOM 232 OH TYR A 15 7.365 -1.771 -2.982 1.00 0.37 O ATOM 0 H TYR A 15 3.062 3.939 -7.113 1.00 0.13 H new ATOM 0 HA TYR A 15 5.846 3.356 -6.359 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.550 3.488 -4.266 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.341 2.399 -4.918 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.052 2.501 -4.352 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.509 0.129 -4.355 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.332 0.588 -3.518 1.00 0.27 H new ATOM 0 HE2 TYR A 15 4.794 -1.785 -3.505 1.00 0.26 H new ATOM 0 HH TYR A 15 7.134 -2.580 -3.485 1.00 0.37 H new ATOM 242 N GLN A 16 5.702 1.112 -7.485 1.00 0.14 N ATOM 243 CA GLN A 16 5.695 -0.058 -8.349 1.00 0.18 C ATOM 244 C GLN A 16 5.983 -1.296 -7.509 1.00 0.16 C ATOM 245 O GLN A 16 6.947 -1.314 -6.740 1.00 0.18 O ATOM 246 CB GLN A 16 6.781 0.091 -9.431 1.00 0.25 C ATOM 247 CG GLN A 16 6.286 0.138 -10.876 1.00 0.65 C ATOM 248 CD GLN A 16 5.318 -0.979 -11.221 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.333 -0.760 -11.920 1.00 1.25 O ATOM 250 NE2 GLN A 16 5.613 -2.192 -10.769 1.00 1.92 N ATOM 0 H GLN A 16 6.602 1.293 -7.040 1.00 0.14 H new ATOM 0 HA GLN A 16 4.721 -0.154 -8.829 1.00 0.18 H new ATOM 0 HB2 GLN A 16 7.343 1.003 -9.231 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.479 -0.741 -9.334 1.00 0.25 H new ATOM 0 HG2 GLN A 16 5.800 1.097 -11.054 1.00 0.65 H new ATOM 0 HG3 GLN A 16 7.143 0.085 -11.547 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.441 -2.333 -10.190 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.012 -2.983 -11.000 1.00 1.92 H new ATOM 259 N GLU A 17 5.145 -2.315 -7.647 1.00 0.16 N ATOM 260 CA GLU A 17 5.314 -3.556 -6.901 1.00 0.17 C ATOM 261 C GLU A 17 6.653 -4.207 -7.234 1.00 0.19 C ATOM 262 O GLU A 17 7.020 -4.325 -8.407 1.00 0.24 O ATOM 263 CB GLU A 17 4.168 -4.518 -7.212 1.00 0.19 C ATOM 264 CG GLU A 17 3.986 -4.802 -8.694 1.00 0.25 C ATOM 265 CD GLU A 17 2.602 -5.311 -9.025 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.700 -4.481 -9.264 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.408 -6.545 -9.061 1.00 0.56 O ATOM 0 H GLU A 17 4.338 -2.307 -8.271 1.00 0.16 H new ATOM 0 HA GLU A 17 5.300 -3.322 -5.836 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.345 -5.459 -6.691 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.241 -4.104 -6.815 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.179 -3.891 -9.261 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.725 -5.538 -9.012 1.00 0.25 H new ATOM 274 N LYS A 18 7.386 -4.620 -6.211 1.00 0.23 N ATOM 275 CA LYS A 18 8.685 -5.242 -6.435 1.00 0.27 C ATOM 276 C LYS A 18 8.605 -6.759 -6.284 1.00 0.36 C ATOM 277 O LYS A 18 9.265 -7.490 -7.020 1.00 0.47 O ATOM 278 CB LYS A 18 9.739 -4.663 -5.486 1.00 0.33 C ATOM 279 CG LYS A 18 9.863 -3.136 -5.563 1.00 0.32 C ATOM 280 CD LYS A 18 10.879 -2.582 -4.569 1.00 0.43 C ATOM 281 CE LYS A 18 10.311 -2.472 -3.155 1.00 0.53 C ATOM 282 NZ LYS A 18 10.060 -3.802 -2.545 1.00 0.63 N ATOM 0 H LYS A 18 7.111 -4.539 -5.232 1.00 0.23 H new ATOM 0 HA LYS A 18 8.985 -5.020 -7.459 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.491 -4.948 -4.464 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.707 -5.110 -5.715 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.154 -2.849 -6.573 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.889 -2.685 -5.372 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.758 -3.226 -4.555 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.210 -1.598 -4.902 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.006 -1.913 -2.529 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.380 -1.906 -3.183 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.090 -3.720 -1.509 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.124 -4.147 -2.838 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.790 -4.472 -2.861 1.00 0.63 H new ATOM 296 N SER A 19 7.785 -7.233 -5.349 1.00 0.38 N ATOM 297 CA SER A 19 7.642 -8.661 -5.123 1.00 0.47 C ATOM 298 C SER A 19 6.196 -9.086 -5.381 1.00 0.34 C ATOM 299 O SER A 19 5.308 -8.234 -5.491 1.00 0.25 O ATOM 300 CB SER A 19 8.059 -9.009 -3.685 1.00 0.62 C ATOM 301 OG SER A 19 7.184 -8.419 -2.736 1.00 0.71 O ATOM 0 H SER A 19 7.213 -6.648 -4.740 1.00 0.38 H new ATOM 0 HA SER A 19 8.291 -9.201 -5.812 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.061 -10.091 -3.557 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.078 -8.665 -3.506 1.00 0.62 H new ATOM 0 HG SER A 19 7.649 -7.693 -2.270 1.00 0.71 H new ATOM 307 N PRO A 20 5.937 -10.400 -5.517 1.00 0.41 N ATOM 308 CA PRO A 20 4.582 -10.933 -5.741 1.00 0.39 C ATOM 309 C PRO A 20 3.616 -10.582 -4.608 1.00 0.30 C ATOM 310 O PRO A 20 2.401 -10.741 -4.738 1.00 0.37 O ATOM 311 CB PRO A 20 4.812 -12.447 -5.789 1.00 0.49 C ATOM 312 CG PRO A 20 6.222 -12.587 -6.220 1.00 0.62 C ATOM 313 CD PRO A 20 6.940 -11.481 -5.517 1.00 0.58 C ATOM 0 HA PRO A 20 4.125 -10.519 -6.640 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.646 -12.906 -4.814 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.132 -12.931 -6.489 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.626 -13.561 -5.944 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.317 -12.497 -7.302 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.231 -11.764 -4.506 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.850 -11.190 -6.041 1.00 0.58 H new ATOM 321 N ALA A 21 4.167 -10.090 -3.505 1.00 0.24 N ATOM 322 CA ALA A 21 3.367 -9.713 -2.354 1.00 0.24 C ATOM 323 C ALA A 21 3.241 -8.201 -2.288 1.00 0.19 C ATOM 324 O ALA A 21 2.886 -7.635 -1.262 1.00 0.30 O ATOM 325 CB ALA A 21 3.978 -10.253 -1.072 1.00 0.39 C ATOM 0 H ALA A 21 5.169 -9.944 -3.387 1.00 0.24 H new ATOM 0 HA ALA A 21 2.373 -10.147 -2.462 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.362 -9.958 -0.223 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.029 -11.341 -1.123 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.983 -9.848 -0.949 1.00 0.39 H new ATOM 331 N GLU A 22 3.523 -7.558 -3.406 1.00 0.22 N ATOM 332 CA GLU A 22 3.458 -6.110 -3.505 1.00 0.16 C ATOM 333 C GLU A 22 2.476 -5.711 -4.592 1.00 0.13 C ATOM 334 O GLU A 22 2.238 -6.474 -5.532 1.00 0.17 O ATOM 335 CB GLU A 22 4.842 -5.521 -3.802 1.00 0.22 C ATOM 336 CG GLU A 22 5.573 -5.029 -2.567 1.00 0.20 C ATOM 337 CD GLU A 22 7.069 -5.125 -2.706 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.661 -4.360 -3.492 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.662 -5.968 -2.020 1.00 0.66 O ATOM 0 H GLU A 22 3.803 -8.023 -4.270 1.00 0.22 H new ATOM 0 HA GLU A 22 3.116 -5.713 -2.549 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.451 -6.278 -4.296 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.732 -4.693 -4.502 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.295 -3.993 -2.373 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.253 -5.612 -1.703 1.00 0.20 H new ATOM 346 N VAL A 23 1.892 -4.534 -4.454 1.00 0.10 N ATOM 347 CA VAL A 23 0.949 -4.037 -5.441 1.00 0.10 C ATOM 348 C VAL A 23 1.339 -2.636 -5.887 1.00 0.11 C ATOM 349 O VAL A 23 1.960 -1.883 -5.136 1.00 0.18 O ATOM 350 CB VAL A 23 -0.511 -4.041 -4.928 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.113 -5.432 -5.017 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.601 -3.506 -3.510 1.00 0.11 C ATOM 0 H VAL A 23 2.054 -3.904 -3.668 1.00 0.10 H new ATOM 0 HA VAL A 23 0.994 -4.719 -6.290 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.088 -3.377 -5.572 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.139 -5.408 -4.651 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.106 -5.766 -6.055 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.527 -6.122 -4.410 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.640 -3.522 -3.180 1.00 0.11 H new ATOM 0 HG22 VAL A 23 0.000 -4.129 -2.847 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.228 -2.482 -3.483 1.00 0.11 H new ATOM 362 N THR A 24 0.998 -2.308 -7.116 1.00 0.13 N ATOM 363 CA THR A 24 1.320 -1.012 -7.680 1.00 0.13 C ATOM 364 C THR A 24 0.215 0.004 -7.409 1.00 0.14 C ATOM 365 O THR A 24 -0.969 -0.286 -7.587 1.00 0.19 O ATOM 366 CB THR A 24 1.557 -1.140 -9.195 1.00 0.16 C ATOM 367 OG1 THR A 24 2.671 -2.009 -9.430 1.00 0.21 O ATOM 368 CG2 THR A 24 1.807 0.211 -9.847 1.00 0.17 C ATOM 0 H THR A 24 0.493 -2.928 -7.750 1.00 0.13 H new ATOM 0 HA THR A 24 2.231 -0.654 -7.200 1.00 0.13 H new ATOM 0 HB THR A 24 0.655 -1.557 -9.643 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.346 -2.885 -9.727 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.969 0.075 -10.916 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.942 0.856 -9.691 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.689 0.672 -9.402 1.00 0.17 H new ATOM 376 N MET A 25 0.615 1.192 -6.968 1.00 0.14 N ATOM 377 CA MET A 25 -0.323 2.264 -6.677 1.00 0.15 C ATOM 378 C MET A 25 0.108 3.541 -7.386 1.00 0.15 C ATOM 379 O MET A 25 1.285 3.715 -7.714 1.00 0.18 O ATOM 380 CB MET A 25 -0.426 2.520 -5.169 1.00 0.18 C ATOM 381 CG MET A 25 0.853 3.059 -4.547 1.00 0.20 C ATOM 382 SD MET A 25 0.596 3.779 -2.915 1.00 0.30 S ATOM 383 CE MET A 25 -0.487 2.566 -2.169 1.00 0.56 C ATOM 0 H MET A 25 1.592 1.435 -6.804 1.00 0.14 H new ATOM 0 HA MET A 25 -1.304 1.958 -7.039 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.234 3.228 -4.985 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.697 1.590 -4.670 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.581 2.252 -4.471 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.281 3.813 -5.207 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.467 2.678 -1.085 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.504 2.716 -2.530 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.151 1.564 -2.437 1.00 0.56 H new ATOM 393 N LYS A 26 -0.844 4.425 -7.615 1.00 0.17 N ATOM 394 CA LYS A 26 -0.572 5.690 -8.289 1.00 0.19 C ATOM 395 C LYS A 26 -1.061 6.847 -7.435 1.00 0.18 C ATOM 396 O LYS A 26 -2.110 6.753 -6.793 1.00 0.19 O ATOM 397 CB LYS A 26 -1.222 5.760 -9.689 1.00 0.23 C ATOM 398 CG LYS A 26 -0.366 5.181 -10.805 1.00 0.43 C ATOM 399 CD LYS A 26 -0.293 3.664 -10.748 1.00 0.70 C ATOM 400 CE LYS A 26 0.539 3.106 -11.890 1.00 1.43 C ATOM 401 NZ LYS A 26 1.930 3.631 -11.878 1.00 2.63 N ATOM 0 H LYS A 26 -1.819 4.294 -7.345 1.00 0.17 H new ATOM 0 HA LYS A 26 0.507 5.760 -8.426 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.173 5.228 -9.663 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.446 6.801 -9.921 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.774 5.487 -11.769 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.641 5.594 -10.739 1.00 0.43 H new ATOM 0 HD2 LYS A 26 0.139 3.354 -9.796 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.299 3.248 -10.792 1.00 0.70 H new ATOM 0 HE2 LYS A 26 0.562 2.018 -11.823 1.00 1.43 H new ATOM 0 HE3 LYS A 26 0.066 3.357 -12.839 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 2.050 4.315 -12.652 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 2.116 4.101 -10.969 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 2.599 2.845 -12.004 1.00 2.63 H new ATOM 415 N LYS A 27 -0.288 7.924 -7.423 1.00 0.20 N ATOM 416 CA LYS A 27 -0.628 9.118 -6.653 1.00 0.21 C ATOM 417 C LYS A 27 -2.031 9.607 -7.011 1.00 0.20 C ATOM 418 O LYS A 27 -2.349 9.828 -8.182 1.00 0.23 O ATOM 419 CB LYS A 27 0.419 10.223 -6.894 1.00 0.28 C ATOM 420 CG LYS A 27 -0.110 11.650 -6.798 1.00 0.30 C ATOM 421 CD LYS A 27 -0.487 12.031 -5.372 1.00 0.43 C ATOM 422 CE LYS A 27 -0.593 13.539 -5.205 1.00 0.98 C ATOM 423 NZ LYS A 27 -1.280 13.914 -3.945 1.00 1.29 N ATOM 0 H LYS A 27 0.587 7.998 -7.942 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.621 8.864 -5.593 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.225 10.102 -6.170 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.854 10.080 -7.883 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.647 12.342 -7.169 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -0.982 11.756 -7.443 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.438 11.568 -5.110 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.259 11.639 -4.681 1.00 0.43 H new ATOM 0 HE2 LYS A 27 0.406 13.976 -5.217 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.135 13.960 -6.052 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.330 14.950 -3.872 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -2.242 13.520 -3.944 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.750 13.535 -3.134 1.00 1.29 H new ATOM 437 N GLY A 28 -2.869 9.752 -5.995 1.00 0.21 N ATOM 438 CA GLY A 28 -4.233 10.205 -6.217 1.00 0.23 C ATOM 439 C GLY A 28 -5.231 9.065 -6.176 1.00 0.23 C ATOM 440 O GLY A 28 -6.426 9.272 -6.383 1.00 0.29 O ATOM 0 H GLY A 28 -2.632 9.565 -5.021 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.496 10.943 -5.459 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.295 10.705 -7.184 1.00 0.23 H new ATOM 444 N ASP A 29 -4.749 7.859 -5.906 1.00 0.21 N ATOM 445 CA ASP A 29 -5.611 6.691 -5.848 1.00 0.22 C ATOM 446 C ASP A 29 -6.022 6.412 -4.420 1.00 0.19 C ATOM 447 O ASP A 29 -5.259 6.663 -3.484 1.00 0.20 O ATOM 448 CB ASP A 29 -4.906 5.453 -6.405 1.00 0.24 C ATOM 449 CG ASP A 29 -5.721 4.744 -7.468 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.895 4.413 -7.200 1.00 0.77 O ATOM 451 OD2 ASP A 29 -5.199 4.529 -8.582 1.00 0.80 O ATOM 0 H ASP A 29 -3.764 7.666 -5.724 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.490 6.904 -6.456 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.944 5.746 -6.826 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.699 4.760 -5.589 1.00 0.24 H new ATOM 456 N ILE A 30 -7.227 5.905 -4.250 1.00 0.19 N ATOM 457 CA ILE A 30 -7.727 5.571 -2.933 1.00 0.18 C ATOM 458 C ILE A 30 -7.519 4.079 -2.707 1.00 0.17 C ATOM 459 O ILE A 30 -8.095 3.241 -3.403 1.00 0.23 O ATOM 460 CB ILE A 30 -9.220 5.968 -2.762 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.362 7.464 -2.417 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.891 5.125 -1.685 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.662 8.405 -3.381 1.00 0.22 C ATOM 0 H ILE A 30 -7.879 5.715 -5.011 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.176 6.139 -2.183 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.717 5.781 -3.714 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.422 7.717 -2.388 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.967 7.631 -1.415 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.935 5.424 -1.586 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.840 4.072 -1.963 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.379 5.275 -0.734 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.816 9.435 -3.060 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.595 8.184 -3.394 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.072 8.272 -4.382 1.00 0.22 H new ATOM 475 N LEU A 31 -6.652 3.764 -1.765 1.00 0.15 N ATOM 476 CA LEU A 31 -6.319 2.384 -1.456 1.00 0.15 C ATOM 477 C LEU A 31 -7.131 1.885 -0.274 1.00 0.14 C ATOM 478 O LEU A 31 -7.572 2.669 0.562 1.00 0.17 O ATOM 479 CB LEU A 31 -4.825 2.264 -1.129 1.00 0.16 C ATOM 480 CG LEU A 31 -3.872 2.047 -2.315 1.00 0.17 C ATOM 481 CD1 LEU A 31 -3.955 0.621 -2.836 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.144 3.040 -3.435 1.00 0.18 C ATOM 0 H LEU A 31 -6.160 4.452 -1.194 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.554 1.775 -2.329 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.517 3.170 -0.607 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.695 1.436 -0.433 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.859 2.218 -1.950 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.269 0.499 -3.674 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.683 -0.073 -2.041 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -4.973 0.413 -3.167 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.453 2.859 -4.258 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.168 2.919 -3.788 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.006 4.055 -3.063 1.00 0.18 H new ATOM 494 N THR A 32 -7.336 0.587 -0.222 1.00 0.16 N ATOM 495 CA THR A 32 -8.065 -0.025 0.866 1.00 0.16 C ATOM 496 C THR A 32 -7.088 -0.730 1.798 1.00 0.14 C ATOM 497 O THR A 32 -6.290 -1.543 1.345 1.00 0.15 O ATOM 498 CB THR A 32 -9.087 -1.038 0.331 1.00 0.19 C ATOM 499 OG1 THR A 32 -9.805 -0.474 -0.776 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.052 -1.442 1.428 1.00 0.20 C ATOM 0 H THR A 32 -7.004 -0.070 -0.928 1.00 0.16 H new ATOM 0 HA THR A 32 -8.599 0.753 1.411 1.00 0.16 H new ATOM 0 HB THR A 32 -8.555 -1.926 -0.009 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.454 -1.127 -1.112 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.771 -2.161 1.034 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.499 -1.896 2.250 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.581 -0.561 1.790 1.00 0.20 H new ATOM 508 N LEU A 33 -7.140 -0.422 3.082 1.00 0.13 N ATOM 509 CA LEU A 33 -6.232 -1.034 4.042 1.00 0.12 C ATOM 510 C LEU A 33 -6.712 -2.417 4.437 1.00 0.13 C ATOM 511 O LEU A 33 -7.882 -2.621 4.762 1.00 0.20 O ATOM 512 CB LEU A 33 -6.073 -0.165 5.288 1.00 0.13 C ATOM 513 CG LEU A 33 -4.783 0.652 5.348 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.712 1.436 6.640 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.560 -0.242 5.211 1.00 0.13 C ATOM 0 H LEU A 33 -7.798 0.245 3.485 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.260 -1.124 3.557 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -6.920 0.518 5.346 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.120 -0.807 6.168 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.791 1.350 4.511 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.787 2.012 6.666 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.563 2.114 6.701 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.735 0.748 7.485 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.657 0.367 5.257 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.549 -0.970 6.022 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.597 -0.765 4.255 1.00 0.13 H new ATOM 527 N LEU A 34 -5.795 -3.363 4.388 1.00 0.13 N ATOM 528 CA LEU A 34 -6.088 -4.739 4.739 1.00 0.14 C ATOM 529 C LEU A 34 -5.344 -5.134 6.007 1.00 0.16 C ATOM 530 O LEU A 34 -5.872 -5.858 6.853 1.00 0.19 O ATOM 531 CB LEU A 34 -5.672 -5.660 3.598 1.00 0.15 C ATOM 532 CG LEU A 34 -6.123 -5.231 2.206 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.530 -6.159 1.162 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.645 -5.207 2.107 1.00 0.20 C ATOM 0 H LEU A 34 -4.829 -3.201 4.105 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.160 -4.834 4.914 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.585 -5.742 3.599 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.067 -6.656 3.797 1.00 0.15 H new ATOM 0 HG LEU A 34 -5.764 -4.219 2.021 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -5.856 -5.847 0.170 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.442 -6.119 1.215 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -5.865 -7.179 1.350 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -7.940 -4.898 1.104 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.039 -6.203 2.310 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.046 -4.503 2.836 1.00 0.20 H new ATOM 546 N ASN A 35 -4.112 -4.654 6.126 1.00 0.15 N ATOM 547 CA ASN A 35 -3.270 -4.959 7.279 1.00 0.17 C ATOM 548 C ASN A 35 -2.208 -3.876 7.456 1.00 0.16 C ATOM 549 O ASN A 35 -1.396 -3.644 6.563 1.00 0.24 O ATOM 550 CB ASN A 35 -2.610 -6.334 7.087 1.00 0.20 C ATOM 551 CG ASN A 35 -1.860 -6.823 8.317 1.00 0.26 C ATOM 552 OD1 ASN A 35 -1.225 -6.048 9.029 1.00 0.48 O ATOM 553 ND2 ASN A 35 -1.915 -8.123 8.563 1.00 0.56 N ATOM 0 H ASN A 35 -3.671 -4.048 5.434 1.00 0.15 H new ATOM 0 HA ASN A 35 -3.886 -4.986 8.178 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.377 -7.063 6.825 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.918 -6.282 6.246 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.420 -8.512 9.366 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -2.452 -8.736 7.950 1.00 0.56 H new ATOM 560 N SER A 36 -2.226 -3.213 8.605 1.00 0.17 N ATOM 561 CA SER A 36 -1.273 -2.160 8.902 1.00 0.17 C ATOM 562 C SER A 36 -0.478 -2.498 10.163 1.00 0.21 C ATOM 563 O SER A 36 -0.048 -1.604 10.894 1.00 0.26 O ATOM 564 CB SER A 36 -2.013 -0.831 9.079 1.00 0.21 C ATOM 565 OG SER A 36 -3.137 -0.981 9.938 1.00 0.29 O ATOM 0 H SER A 36 -2.899 -3.391 9.351 1.00 0.17 H new ATOM 0 HA SER A 36 -0.573 -2.071 8.071 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.333 -0.085 9.491 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.341 -0.461 8.107 1.00 0.21 H new ATOM 0 HG SER A 36 -3.591 -0.118 10.036 1.00 0.29 H new ATOM 571 N THR A 37 -0.276 -3.792 10.409 1.00 0.23 N ATOM 572 CA THR A 37 0.463 -4.235 11.584 1.00 0.30 C ATOM 573 C THR A 37 1.952 -3.919 11.442 1.00 0.28 C ATOM 574 O THR A 37 2.701 -3.927 12.423 1.00 0.32 O ATOM 575 CB THR A 37 0.242 -5.742 11.865 1.00 0.36 C ATOM 576 OG1 THR A 37 0.408 -6.018 13.261 1.00 0.44 O ATOM 577 CG2 THR A 37 1.183 -6.634 11.063 1.00 0.37 C ATOM 0 H THR A 37 -0.613 -4.547 9.811 1.00 0.23 H new ATOM 0 HA THR A 37 0.076 -3.683 12.441 1.00 0.30 H new ATOM 0 HB THR A 37 -0.778 -5.969 11.554 1.00 0.36 H new ATOM 0 HG1 THR A 37 0.264 -6.973 13.425 1.00 0.44 H new ATOM 0 HG21 THR A 37 0.984 -7.679 11.300 1.00 0.37 H new ATOM 0 HG22 THR A 37 1.024 -6.466 9.998 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.216 -6.395 11.317 1.00 0.37 H new ATOM 585 N ASN A 38 2.360 -3.594 10.223 1.00 0.22 N ATOM 586 CA ASN A 38 3.743 -3.260 9.926 1.00 0.21 C ATOM 587 C ASN A 38 3.858 -1.741 9.878 1.00 0.20 C ATOM 588 O ASN A 38 2.911 -1.064 9.499 1.00 0.23 O ATOM 589 CB ASN A 38 4.152 -3.903 8.592 1.00 0.21 C ATOM 590 CG ASN A 38 5.650 -3.836 8.295 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.327 -2.872 8.644 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.181 -4.856 7.632 1.00 0.27 N ATOM 0 H ASN A 38 1.741 -3.555 9.414 1.00 0.22 H new ATOM 0 HA ASN A 38 4.416 -3.644 10.693 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.840 -4.947 8.595 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.611 -3.411 7.784 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.174 -4.852 7.400 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.596 -5.644 7.354 1.00 0.27 H new ATOM 599 N LYS A 39 4.997 -1.207 10.278 1.00 0.20 N ATOM 600 CA LYS A 39 5.207 0.217 10.320 1.00 0.23 C ATOM 601 C LYS A 39 5.770 0.754 9.010 1.00 0.18 C ATOM 602 O LYS A 39 5.548 1.912 8.653 1.00 0.25 O ATOM 603 CB LYS A 39 6.203 0.484 11.444 1.00 0.38 C ATOM 604 CG LYS A 39 5.614 0.767 12.817 1.00 1.06 C ATOM 605 CD LYS A 39 6.700 0.714 13.873 1.00 1.56 C ATOM 606 CE LYS A 39 6.209 1.224 15.216 1.00 2.65 C ATOM 607 NZ LYS A 39 7.269 1.130 16.255 1.00 3.36 N ATOM 0 H LYS A 39 5.801 -1.755 10.583 1.00 0.20 H new ATOM 0 HA LYS A 39 4.254 0.719 10.485 1.00 0.23 H new ATOM 0 HB2 LYS A 39 6.864 -0.379 11.527 1.00 0.38 H new ATOM 0 HB3 LYS A 39 6.823 1.333 11.157 1.00 0.38 H new ATOM 0 HG2 LYS A 39 5.139 1.748 12.822 1.00 1.06 H new ATOM 0 HG3 LYS A 39 4.838 0.036 13.046 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.052 -0.312 13.981 1.00 1.56 H new ATOM 0 HD3 LYS A 39 7.552 1.311 13.548 1.00 1.56 H new ATOM 0 HE2 LYS A 39 5.886 2.260 15.117 1.00 2.65 H new ATOM 0 HE3 LYS A 39 5.339 0.647 15.529 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 6.901 1.486 17.160 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 7.559 0.138 16.366 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 8.089 1.700 15.967 1.00 3.36 H new ATOM 621 N ASP A 40 6.493 -0.087 8.300 1.00 0.17 N ATOM 622 CA ASP A 40 7.128 0.320 7.051 1.00 0.16 C ATOM 623 C ASP A 40 6.327 -0.110 5.828 1.00 0.13 C ATOM 624 O ASP A 40 6.386 0.536 4.780 1.00 0.14 O ATOM 625 CB ASP A 40 8.541 -0.261 6.972 1.00 0.22 C ATOM 626 CG ASP A 40 9.492 0.372 7.969 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.503 -0.055 9.143 1.00 0.64 O ATOM 628 OD2 ASP A 40 10.233 1.304 7.585 1.00 0.56 O ATOM 0 H ASP A 40 6.659 -1.059 8.562 1.00 0.17 H new ATOM 0 HA ASP A 40 7.171 1.409 7.049 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.498 -1.336 7.150 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.931 -0.120 5.964 1.00 0.22 H new ATOM 633 N TRP A 41 5.560 -1.175 5.966 1.00 0.11 N ATOM 634 CA TRP A 41 4.776 -1.697 4.852 1.00 0.11 C ATOM 635 C TRP A 41 3.325 -1.913 5.251 1.00 0.10 C ATOM 636 O TRP A 41 3.047 -2.457 6.313 1.00 0.13 O ATOM 637 CB TRP A 41 5.369 -3.025 4.369 1.00 0.11 C ATOM 638 CG TRP A 41 6.758 -2.910 3.821 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.924 -3.030 4.520 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.128 -2.659 2.459 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.995 -2.862 3.679 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.534 -2.635 2.411 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.411 -2.453 1.274 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.234 -2.415 1.227 1.00 0.22 C ATOM 645 CZ3 TRP A 41 7.108 -2.232 0.103 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.506 -2.214 0.088 1.00 0.20 C ATOM 0 H TRP A 41 5.460 -1.698 6.836 1.00 0.11 H new ATOM 0 HA TRP A 41 4.810 -0.961 4.048 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.375 -3.732 5.199 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.720 -3.442 3.599 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.993 -3.228 5.579 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.976 -2.900 3.955 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.331 -2.467 1.276 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.314 -2.404 1.210 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.565 -2.070 -0.816 1.00 0.17 H new ATOM 0 HH2 TRP A 41 9.022 -2.037 -0.844 1.00 0.20 H new ATOM 657 N TRP A 42 2.405 -1.491 4.400 1.00 0.09 N ATOM 658 CA TRP A 42 0.990 -1.658 4.674 1.00 0.10 C ATOM 659 C TRP A 42 0.341 -2.482 3.572 1.00 0.11 C ATOM 660 O TRP A 42 0.550 -2.221 2.387 1.00 0.12 O ATOM 661 CB TRP A 42 0.296 -0.296 4.802 1.00 0.10 C ATOM 662 CG TRP A 42 0.483 0.344 6.149 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.251 -0.124 7.167 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.104 1.565 6.626 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.175 0.715 8.247 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.356 1.764 7.938 1.00 0.14 C ATOM 667 CE3 TRP A 42 -0.967 2.505 6.072 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.016 2.869 8.698 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.342 3.604 6.828 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.864 3.775 8.126 1.00 0.19 C ATOM 0 H TRP A 42 2.614 -1.030 3.514 1.00 0.09 H new ATOM 0 HA TRP A 42 0.880 -2.185 5.622 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.681 0.374 4.033 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.770 -0.420 4.612 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.838 -1.030 7.130 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.653 0.579 9.138 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.340 2.380 5.066 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.352 3.006 9.704 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.013 4.337 6.406 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.170 4.642 8.692 1.00 0.19 H new ATOM 681 N LYS A 43 -0.417 -3.494 3.964 1.00 0.12 N ATOM 682 CA LYS A 43 -1.102 -4.343 3.004 1.00 0.15 C ATOM 683 C LYS A 43 -2.380 -3.650 2.567 1.00 0.12 C ATOM 684 O LYS A 43 -3.236 -3.343 3.396 1.00 0.13 O ATOM 685 CB LYS A 43 -1.426 -5.702 3.621 1.00 0.22 C ATOM 686 CG LYS A 43 -1.911 -6.736 2.611 1.00 0.27 C ATOM 687 CD LYS A 43 -2.268 -8.041 3.301 1.00 0.43 C ATOM 688 CE LYS A 43 -2.498 -9.180 2.317 1.00 1.04 C ATOM 689 NZ LYS A 43 -3.487 -8.835 1.260 1.00 1.83 N ATOM 0 H LYS A 43 -0.573 -3.747 4.940 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.456 -4.510 2.142 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.536 -6.085 4.121 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.190 -5.570 4.387 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -2.781 -6.351 2.080 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.136 -6.914 1.866 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -1.467 -8.315 3.988 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -3.167 -7.897 3.901 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.551 -9.447 1.849 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -2.845 -10.059 2.860 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -3.593 -9.638 0.608 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -4.405 -8.622 1.700 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -3.155 -8.003 0.732 1.00 1.83 H new ATOM 703 N VAL A 44 -2.507 -3.400 1.278 1.00 0.12 N ATOM 704 CA VAL A 44 -3.670 -2.718 0.747 1.00 0.12 C ATOM 705 C VAL A 44 -4.270 -3.450 -0.451 1.00 0.12 C ATOM 706 O VAL A 44 -3.683 -4.389 -0.995 1.00 0.17 O ATOM 707 CB VAL A 44 -3.328 -1.273 0.327 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.080 -0.394 1.545 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.120 -1.257 -0.595 1.00 0.17 C ATOM 0 H VAL A 44 -1.814 -3.661 0.576 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.405 -2.702 1.551 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.183 -0.868 -0.214 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -2.841 0.619 1.220 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -3.975 -0.374 2.167 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.246 -0.797 2.121 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -1.894 -0.230 -0.881 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.262 -1.687 -0.078 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.336 -1.843 -1.488 1.00 0.17 H new ATOM 719 N GLU A 45 -5.456 -3.007 -0.832 1.00 0.13 N ATOM 720 CA GLU A 45 -6.196 -3.572 -1.945 1.00 0.16 C ATOM 721 C GLU A 45 -6.550 -2.479 -2.955 1.00 0.16 C ATOM 722 O GLU A 45 -7.236 -1.511 -2.618 1.00 0.18 O ATOM 723 CB GLU A 45 -7.473 -4.225 -1.401 1.00 0.27 C ATOM 724 CG GLU A 45 -8.211 -5.111 -2.389 1.00 0.40 C ATOM 725 CD GLU A 45 -9.192 -6.048 -1.700 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.728 -5.684 -0.630 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.417 -7.165 -2.221 1.00 0.93 O ATOM 0 H GLU A 45 -5.937 -2.235 -0.371 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.586 -4.319 -2.453 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.214 -4.820 -0.525 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.150 -3.440 -1.064 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.748 -4.487 -3.103 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.489 -5.698 -2.958 1.00 0.40 H new ATOM 734 N VAL A 46 -6.053 -2.619 -4.180 1.00 0.18 N ATOM 735 CA VAL A 46 -6.339 -1.656 -5.240 1.00 0.21 C ATOM 736 C VAL A 46 -7.199 -2.299 -6.285 1.00 0.24 C ATOM 737 O VAL A 46 -6.729 -3.196 -6.971 1.00 0.25 O ATOM 738 CB VAL A 46 -5.099 -1.146 -5.992 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.977 0.359 -5.889 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.849 -1.858 -5.534 1.00 0.26 C ATOM 0 H VAL A 46 -5.449 -3.391 -4.464 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.814 -0.818 -4.730 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.224 -1.381 -7.049 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.091 0.690 -6.430 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.862 0.826 -6.321 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.890 0.646 -4.841 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.990 -1.475 -6.084 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.703 -1.686 -4.468 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.951 -2.927 -5.719 1.00 0.26 H new ATOM 750 N ASN A 47 -8.433 -1.831 -6.384 1.00 0.31 N ATOM 751 CA ASN A 47 -9.435 -2.284 -7.351 1.00 0.40 C ATOM 752 C ASN A 47 -9.769 -3.767 -7.217 1.00 0.46 C ATOM 753 O ASN A 47 -10.915 -4.143 -6.977 1.00 0.94 O ATOM 754 CB ASN A 47 -9.037 -1.911 -8.803 1.00 0.46 C ATOM 755 CG ASN A 47 -7.856 -2.661 -9.424 1.00 0.92 C ATOM 756 OD1 ASN A 47 -8.007 -3.783 -9.906 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.682 -2.036 -9.467 1.00 0.88 N ATOM 0 H ASN A 47 -8.784 -1.095 -5.771 1.00 0.31 H new ATOM 0 HA ASN A 47 -10.353 -1.747 -7.112 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.907 -2.065 -9.441 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.809 -0.845 -8.827 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.880 -2.487 -9.907 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.584 -1.106 -9.060 1.00 0.88 H new ATOM 764 N ASP A 48 -8.762 -4.578 -7.345 1.00 0.33 N ATOM 765 CA ASP A 48 -8.902 -6.033 -7.272 1.00 0.32 C ATOM 766 C ASP A 48 -7.589 -6.699 -6.855 1.00 0.28 C ATOM 767 O ASP A 48 -7.561 -7.881 -6.514 1.00 0.33 O ATOM 768 CB ASP A 48 -9.332 -6.565 -8.648 1.00 0.38 C ATOM 769 CG ASP A 48 -9.629 -8.048 -8.657 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.586 -8.477 -7.986 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.911 -8.793 -9.357 1.00 0.52 O ATOM 0 H ASP A 48 -7.805 -4.263 -7.505 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.655 -6.271 -6.520 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.219 -6.023 -8.977 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.544 -6.356 -9.372 1.00 0.38 H new ATOM 776 N ARG A 49 -6.514 -5.922 -6.827 1.00 0.23 N ATOM 777 CA ARG A 49 -5.193 -6.451 -6.508 1.00 0.21 C ATOM 778 C ARG A 49 -4.853 -6.253 -5.038 1.00 0.19 C ATOM 779 O ARG A 49 -4.947 -5.143 -4.516 1.00 0.30 O ATOM 780 CB ARG A 49 -4.127 -5.770 -7.374 1.00 0.25 C ATOM 781 CG ARG A 49 -4.311 -5.966 -8.879 1.00 0.31 C ATOM 782 CD ARG A 49 -4.191 -7.426 -9.285 1.00 0.35 C ATOM 783 NE ARG A 49 -5.450 -8.159 -9.142 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.530 -9.382 -8.616 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.443 -9.961 -8.121 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.698 -10.010 -8.556 1.00 0.51 N ATOM 0 H ARG A 49 -6.531 -4.921 -7.022 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.208 -7.521 -6.716 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -4.129 -4.702 -7.157 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.147 -6.152 -7.088 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.289 -5.587 -9.177 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.565 -5.379 -9.414 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.857 -7.484 -10.321 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.425 -7.906 -8.676 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.310 -7.712 -9.461 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.549 -9.471 -8.143 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.502 -10.896 -7.718 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.539 -9.557 -8.913 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.754 -10.945 -8.153 1.00 0.51 H new ATOM 800 N GLN A 50 -4.458 -7.330 -4.378 1.00 0.15 N ATOM 801 CA GLN A 50 -4.089 -7.266 -2.973 1.00 0.14 C ATOM 802 C GLN A 50 -2.589 -7.448 -2.806 1.00 0.12 C ATOM 803 O GLN A 50 -1.999 -8.373 -3.366 1.00 0.18 O ATOM 804 CB GLN A 50 -4.820 -8.338 -2.159 1.00 0.18 C ATOM 805 CG GLN A 50 -6.261 -8.001 -1.808 1.00 0.24 C ATOM 806 CD GLN A 50 -6.788 -8.859 -0.668 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.013 -9.508 0.036 1.00 1.21 O ATOM 808 NE2 GLN A 50 -8.092 -8.836 -0.443 1.00 1.19 N ATOM 0 H GLN A 50 -4.385 -8.259 -4.793 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.380 -6.283 -2.603 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.807 -9.272 -2.720 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.267 -8.513 -1.236 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.330 -6.949 -1.531 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.890 -8.141 -2.687 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.704 -8.287 -1.047 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.485 -9.367 0.334 1.00 1.19 H new ATOM 817 N GLY A 51 -1.983 -6.569 -2.025 1.00 0.10 N ATOM 818 CA GLY A 51 -0.555 -6.648 -1.776 1.00 0.10 C ATOM 819 C GLY A 51 -0.049 -5.531 -0.895 1.00 0.09 C ATOM 820 O GLY A 51 -0.832 -4.746 -0.375 1.00 0.11 O ATOM 0 H GLY A 51 -2.455 -5.797 -1.555 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.325 -7.605 -1.308 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.024 -6.623 -2.727 1.00 0.10 H new ATOM 824 N PHE A 52 1.251 -5.471 -0.719 1.00 0.09 N ATOM 825 CA PHE A 52 1.869 -4.495 0.162 1.00 0.09 C ATOM 826 C PHE A 52 2.440 -3.280 -0.555 1.00 0.09 C ATOM 827 O PHE A 52 2.859 -3.355 -1.712 1.00 0.09 O ATOM 828 CB PHE A 52 2.985 -5.180 0.941 1.00 0.11 C ATOM 829 CG PHE A 52 2.485 -6.136 1.982 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.899 -7.342 1.620 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.606 -5.826 3.324 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.445 -8.222 2.585 1.00 0.19 C ATOM 833 CE2 PHE A 52 2.154 -6.702 4.293 1.00 0.16 C ATOM 834 CZ PHE A 52 1.573 -7.901 3.924 1.00 0.19 C ATOM 0 H PHE A 52 1.913 -6.095 -1.180 1.00 0.09 H new ATOM 0 HA PHE A 52 1.081 -4.122 0.816 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.628 -5.717 0.244 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.601 -4.420 1.422 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.797 -7.595 0.575 1.00 0.16 H new ATOM 0 HD2 PHE A 52 3.058 -4.890 3.618 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.991 -9.158 2.294 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.255 -6.450 5.338 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.220 -8.586 4.680 1.00 0.19 H new ATOM 844 N VAL A 53 2.426 -2.159 0.165 1.00 0.10 N ATOM 845 CA VAL A 53 2.969 -0.892 -0.303 1.00 0.10 C ATOM 846 C VAL A 53 3.649 -0.178 0.865 1.00 0.10 C ATOM 847 O VAL A 53 3.393 -0.504 2.026 1.00 0.10 O ATOM 848 CB VAL A 53 1.876 0.046 -0.869 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.107 -0.623 -1.987 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.929 0.494 0.236 1.00 0.11 C ATOM 0 H VAL A 53 2.030 -2.109 1.104 1.00 0.10 H new ATOM 0 HA VAL A 53 3.674 -1.117 -1.103 1.00 0.10 H new ATOM 0 HB VAL A 53 2.371 0.926 -1.280 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.346 0.060 -2.365 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.792 -0.885 -2.793 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.628 -1.527 -1.609 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.168 1.153 -0.182 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.450 -0.378 0.680 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.491 1.029 1.002 1.00 0.11 H new ATOM 860 N PRO A 54 4.543 0.778 0.586 1.00 0.10 N ATOM 861 CA PRO A 54 5.220 1.551 1.631 1.00 0.11 C ATOM 862 C PRO A 54 4.219 2.347 2.462 1.00 0.10 C ATOM 863 O PRO A 54 3.379 3.058 1.908 1.00 0.10 O ATOM 864 CB PRO A 54 6.111 2.516 0.841 1.00 0.11 C ATOM 865 CG PRO A 54 6.297 1.852 -0.475 1.00 0.12 C ATOM 866 CD PRO A 54 4.995 1.166 -0.757 1.00 0.12 C ATOM 0 HA PRO A 54 5.767 0.915 2.327 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.639 3.492 0.730 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.065 2.678 1.343 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.536 2.578 -1.252 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.120 1.138 -0.443 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.284 1.830 -1.248 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.125 0.301 -1.407 1.00 0.12 H new ATOM 874 N ALA A 55 4.305 2.236 3.780 1.00 0.11 N ATOM 875 CA ALA A 55 3.400 2.969 4.661 1.00 0.11 C ATOM 876 C ALA A 55 3.657 4.471 4.550 1.00 0.12 C ATOM 877 O ALA A 55 2.787 5.291 4.841 1.00 0.16 O ATOM 878 CB ALA A 55 3.568 2.509 6.095 1.00 0.12 C ATOM 0 H ALA A 55 4.986 1.650 4.263 1.00 0.11 H new ATOM 0 HA ALA A 55 2.374 2.766 4.352 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.886 3.066 6.738 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.344 1.444 6.164 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.595 2.686 6.416 1.00 0.12 H new ATOM 884 N ALA A 56 4.865 4.820 4.119 1.00 0.12 N ATOM 885 CA ALA A 56 5.251 6.215 3.941 1.00 0.15 C ATOM 886 C ALA A 56 4.691 6.767 2.635 1.00 0.14 C ATOM 887 O ALA A 56 4.866 7.942 2.319 1.00 0.17 O ATOM 888 CB ALA A 56 6.765 6.352 3.948 1.00 0.17 C ATOM 0 H ALA A 56 5.598 4.150 3.885 1.00 0.12 H new ATOM 0 HA ALA A 56 4.837 6.788 4.771 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.036 7.399 3.814 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.158 5.994 4.899 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.188 5.761 3.135 1.00 0.17 H new ATOM 894 N TYR A 57 4.010 5.908 1.885 1.00 0.12 N ATOM 895 CA TYR A 57 3.432 6.292 0.596 1.00 0.12 C ATOM 896 C TYR A 57 1.917 6.360 0.685 1.00 0.12 C ATOM 897 O TYR A 57 1.239 6.648 -0.302 1.00 0.13 O ATOM 898 CB TYR A 57 3.814 5.273 -0.486 1.00 0.11 C ATOM 899 CG TYR A 57 5.183 5.478 -1.092 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.322 5.558 -0.297 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.333 5.584 -2.465 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.569 5.738 -0.857 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.576 5.763 -3.035 1.00 0.14 C ATOM 904 CZ TYR A 57 7.693 5.841 -2.228 1.00 0.14 C ATOM 905 OH TYR A 57 8.935 6.016 -2.796 1.00 0.17 O ATOM 0 H TYR A 57 3.842 4.936 2.146 1.00 0.12 H new ATOM 0 HA TYR A 57 3.826 7.274 0.335 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.768 4.273 -0.056 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.070 5.312 -1.282 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.228 5.478 0.776 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.461 5.525 -3.100 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.444 5.798 -0.227 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.675 5.842 -4.108 1.00 0.14 H new ATOM 0 HH TYR A 57 8.845 6.068 -3.770 1.00 0.17 H new ATOM 915 N VAL A 58 1.391 6.121 1.871 1.00 0.13 N ATOM 916 CA VAL A 58 -0.041 6.103 2.065 1.00 0.13 C ATOM 917 C VAL A 58 -0.435 6.844 3.349 1.00 0.16 C ATOM 918 O VAL A 58 0.338 6.892 4.306 1.00 0.19 O ATOM 919 CB VAL A 58 -0.525 4.635 2.081 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.275 4.296 3.343 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.363 4.323 0.855 1.00 0.12 C ATOM 0 H VAL A 58 1.936 5.937 2.713 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.527 6.627 1.242 1.00 0.13 H new ATOM 0 HB VAL A 58 0.366 4.007 2.058 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.595 3.255 3.308 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.624 4.447 4.204 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.149 4.941 3.431 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.690 3.284 0.893 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.235 4.977 0.834 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.767 4.484 -0.043 1.00 0.12 H new ATOM 931 N LYS A 59 -1.625 7.438 3.352 1.00 0.16 N ATOM 932 CA LYS A 59 -2.114 8.184 4.509 1.00 0.21 C ATOM 933 C LYS A 59 -3.547 7.779 4.868 1.00 0.17 C ATOM 934 O LYS A 59 -4.388 7.603 3.985 1.00 0.16 O ATOM 935 CB LYS A 59 -2.048 9.692 4.204 1.00 0.28 C ATOM 936 CG LYS A 59 -3.112 10.520 4.904 1.00 0.25 C ATOM 937 CD LYS A 59 -3.831 11.436 3.927 1.00 0.43 C ATOM 938 CE LYS A 59 -5.283 11.654 4.328 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.406 12.320 5.652 1.00 0.53 N ATOM 0 H LYS A 59 -2.271 7.417 2.563 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.481 7.952 5.366 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -1.066 10.066 4.492 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -2.141 9.837 3.128 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.833 9.858 5.384 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.652 11.115 5.693 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.317 12.396 3.882 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.790 11.006 2.926 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.780 12.260 3.571 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.798 10.694 4.357 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.165 13.030 5.614 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.631 11.610 6.378 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.508 12.787 5.891 1.00 0.53 H new ATOM 953 N LYS A 60 -3.804 7.630 6.169 1.00 0.18 N ATOM 954 CA LYS A 60 -5.141 7.273 6.672 1.00 0.18 C ATOM 955 C LYS A 60 -6.158 8.322 6.240 1.00 0.20 C ATOM 956 O LYS A 60 -5.982 9.510 6.509 1.00 0.25 O ATOM 957 CB LYS A 60 -5.182 7.197 8.219 1.00 0.20 C ATOM 958 CG LYS A 60 -5.301 5.805 8.839 1.00 0.59 C ATOM 959 CD LYS A 60 -4.154 4.899 8.462 1.00 0.19 C ATOM 960 CE LYS A 60 -3.850 3.887 9.575 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.075 3.217 10.087 1.00 0.84 N ATOM 0 H LYS A 60 -3.103 7.751 6.900 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.379 6.293 6.257 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.277 7.665 8.606 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.024 7.796 8.566 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.344 5.898 9.924 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.238 5.349 8.521 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.395 4.368 7.541 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.266 5.498 8.261 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.159 3.134 9.197 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.348 4.397 10.397 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -4.805 2.440 10.723 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -5.655 3.905 10.608 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.622 2.837 9.289 1.00 0.84 H new ATOM 975 N LEU A 61 -7.213 7.890 5.571 1.00 0.22 N ATOM 976 CA LEU A 61 -8.258 8.817 5.136 1.00 0.27 C ATOM 977 C LEU A 61 -9.296 8.993 6.235 1.00 0.42 C ATOM 978 O LEU A 61 -10.101 9.926 6.211 1.00 0.54 O ATOM 979 CB LEU A 61 -8.947 8.316 3.872 1.00 0.24 C ATOM 980 CG LEU A 61 -8.215 8.601 2.564 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.755 7.702 1.471 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.358 10.065 2.166 1.00 0.26 C ATOM 0 H LEU A 61 -7.373 6.915 5.317 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.783 9.774 4.921 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.090 7.239 3.960 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.939 8.766 3.818 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.154 8.395 2.707 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.230 7.908 0.538 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.604 6.659 1.750 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.820 7.891 1.337 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.827 10.241 1.230 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.413 10.305 2.035 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.936 10.697 2.947 1.00 0.26 H new ATOM 1081 N PRO B 6 11.465 0.038 3.133 1.00 0.27 N ATOM 1082 CA PRO B 6 10.755 0.517 1.949 1.00 0.25 C ATOM 1083 C PRO B 6 11.444 1.723 1.316 1.00 0.23 C ATOM 1084 O PRO B 6 12.233 2.410 1.972 1.00 0.29 O ATOM 1085 CB PRO B 6 9.387 0.910 2.504 1.00 0.38 C ATOM 1086 CG PRO B 6 9.653 1.314 3.910 1.00 0.50 C ATOM 1087 CD PRO B 6 10.827 0.493 4.379 1.00 0.44 C ATOM 0 HA PRO B 6 10.711 -0.232 1.159 1.00 0.25 H new ATOM 0 HB2 PRO B 6 8.948 1.728 1.933 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.686 0.077 2.457 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.876 2.379 3.972 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.779 1.134 4.537 1.00 0.50 H new ATOM 0 HD2 PRO B 6 11.512 1.086 4.985 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.506 -0.348 4.993 1.00 0.44 H new ATOM 1095 N PRO B 7 11.161 1.992 0.033 1.00 0.31 N ATOM 1096 CA PRO B 7 11.758 3.120 -0.685 1.00 0.38 C ATOM 1097 C PRO B 7 11.376 4.462 -0.072 1.00 0.30 C ATOM 1098 O PRO B 7 10.232 4.658 0.346 1.00 0.32 O ATOM 1099 CB PRO B 7 11.181 3.001 -2.098 1.00 0.54 C ATOM 1100 CG PRO B 7 9.956 2.166 -1.949 1.00 0.61 C ATOM 1101 CD PRO B 7 10.239 1.223 -0.819 1.00 0.47 C ATOM 0 HA PRO B 7 12.847 3.086 -0.653 1.00 0.38 H new ATOM 0 HB2 PRO B 7 10.942 3.981 -2.510 1.00 0.54 H new ATOM 0 HB3 PRO B 7 11.895 2.535 -2.777 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.085 2.785 -1.733 1.00 0.61 H new ATOM 0 HG3 PRO B 7 9.740 1.621 -2.868 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.329 0.949 -0.285 1.00 0.47 H new ATOM 0 HD3 PRO B 7 10.693 0.297 -1.171 1.00 0.47 H new