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 Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -165:sc= -2! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0964 F(o=-0.9,f=-0.096) USER MOD Single : A 18 LYS NZ :NH3+ 158:sc= -3.47! (180deg=-4.85!) USER MOD Single : A 19 SER OG : rot -91:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot 107:sc= 1.45 USER MOD Single : A 25 MET CE :methyl 179:sc= -9.53! (180deg=-9.59!) USER MOD Single : A 26 LYS NZ :NH3+ -138:sc= 1.26 (180deg=1.09) 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= -0.303 K(o=-0.3,f=-7.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -43:sc= 0.00419 USER MOD Single : A 38 ASN : amide:sc= 0.0391 K(o=0.039,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.5 K(o=-2.5,f=-3) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.74,f=0) USER MOD Single : A 57 TYR OH : rot 19:sc= 0.118 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -110:sc= 1.27 (180deg=-0.839) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.302 0.693 6.348 1.00 0.40 N ATOM 91 CA GLU A 7 -10.133 1.562 6.485 1.00 0.30 C ATOM 92 C GLU A 7 -9.613 1.973 5.114 1.00 0.21 C ATOM 93 O GLU A 7 -9.275 1.121 4.291 1.00 0.27 O ATOM 94 CB GLU A 7 -9.025 0.833 7.250 1.00 0.41 C ATOM 95 CG GLU A 7 -8.534 1.550 8.499 1.00 0.62 C ATOM 96 CD GLU A 7 -8.423 3.049 8.323 1.00 0.89 C ATOM 97 OE1 GLU A 7 -9.440 3.746 8.504 1.00 1.75 O ATOM 98 OE2 GLU A 7 -7.316 3.541 8.020 1.00 1.62 O ATOM 0 HA GLU A 7 -10.430 2.454 7.036 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.388 -0.155 7.534 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.179 0.681 6.579 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.215 1.337 9.323 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.559 1.151 8.779 1.00 0.62 H new ATOM 105 N LEU A 8 -9.559 3.269 4.864 1.00 0.28 N ATOM 106 CA LEU A 8 -9.086 3.760 3.586 1.00 0.22 C ATOM 107 C LEU A 8 -7.862 4.633 3.732 1.00 0.18 C ATOM 108 O LEU A 8 -7.677 5.332 4.730 1.00 0.23 O ATOM 109 CB LEU A 8 -10.185 4.529 2.866 1.00 0.25 C ATOM 110 CG LEU A 8 -11.379 3.667 2.483 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.553 4.516 2.004 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.986 2.642 1.428 1.00 0.32 C ATOM 0 H LEU A 8 -9.835 3.995 5.525 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.807 2.889 2.993 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.525 5.344 3.505 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.770 4.982 1.965 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.703 3.135 3.377 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.387 3.867 1.739 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.860 5.195 2.800 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.252 5.094 1.130 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.854 2.036 1.168 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.623 3.157 0.538 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.199 1.999 1.821 1.00 0.32 H new ATOM 124 N VAL A 9 -7.042 4.586 2.710 1.00 0.13 N ATOM 125 CA VAL A 9 -5.814 5.356 2.671 1.00 0.12 C ATOM 126 C VAL A 9 -5.647 6.059 1.342 1.00 0.11 C ATOM 127 O VAL A 9 -6.240 5.674 0.333 1.00 0.11 O ATOM 128 CB VAL A 9 -4.567 4.489 2.913 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.337 4.288 4.392 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.682 3.157 2.201 1.00 0.13 C ATOM 0 H VAL A 9 -7.203 4.015 1.881 1.00 0.13 H new ATOM 0 HA VAL A 9 -5.900 6.086 3.476 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.706 5.015 2.500 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.450 3.672 4.542 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.192 5.256 4.873 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.202 3.791 4.831 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.786 2.565 2.390 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.556 2.621 2.571 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.786 3.325 1.129 1.00 0.13 H new ATOM 140 N LEU A 10 -4.823 7.084 1.354 1.00 0.11 N ATOM 141 CA LEU A 10 -4.546 7.861 0.161 1.00 0.11 C ATOM 142 C LEU A 10 -3.121 7.614 -0.295 1.00 0.11 C ATOM 143 O LEU A 10 -2.202 7.612 0.522 1.00 0.12 O ATOM 144 CB LEU A 10 -4.738 9.349 0.441 1.00 0.13 C ATOM 145 CG LEU A 10 -4.387 10.280 -0.721 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.567 10.421 -1.666 1.00 0.16 C ATOM 147 CD2 LEU A 10 -3.943 11.639 -0.203 1.00 0.18 C ATOM 0 H LEU A 10 -4.327 7.403 2.186 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.238 7.554 -0.623 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.778 9.519 0.721 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.128 9.622 1.302 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.558 9.841 -1.276 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.299 11.087 -2.486 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.832 9.442 -2.065 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.418 10.835 -1.126 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.698 12.287 -1.045 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.749 12.088 0.378 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.064 11.518 0.430 1.00 0.18 H new ATOM 159 N ALA A 11 -2.942 7.395 -1.586 1.00 0.11 N ATOM 160 CA ALA A 11 -1.616 7.161 -2.134 1.00 0.12 C ATOM 161 C ALA A 11 -0.924 8.489 -2.418 1.00 0.12 C ATOM 162 O ALA A 11 -1.315 9.216 -3.335 1.00 0.14 O ATOM 163 CB ALA A 11 -1.697 6.326 -3.400 1.00 0.13 C ATOM 0 H ALA A 11 -3.695 7.374 -2.273 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.031 6.609 -1.398 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.694 6.163 -3.793 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.158 5.365 -3.173 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.297 6.850 -4.144 1.00 0.13 H new ATOM 169 N LEU A 12 0.087 8.803 -1.622 1.00 0.13 N ATOM 170 CA LEU A 12 0.830 10.046 -1.757 1.00 0.14 C ATOM 171 C LEU A 12 1.735 10.057 -2.983 1.00 0.15 C ATOM 172 O LEU A 12 1.915 11.096 -3.618 1.00 0.19 O ATOM 173 CB LEU A 12 1.687 10.283 -0.513 1.00 0.16 C ATOM 174 CG LEU A 12 0.927 10.815 0.702 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.015 9.767 1.259 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.894 11.290 1.782 1.00 0.21 C ATOM 0 H LEU A 12 0.415 8.203 -0.865 1.00 0.13 H new ATOM 0 HA LEU A 12 0.092 10.840 -1.874 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.170 9.345 -0.239 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.479 10.988 -0.765 1.00 0.16 H new ATOM 0 HG LEU A 12 0.331 11.667 0.374 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.542 10.173 2.122 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.737 9.483 0.494 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.556 8.889 1.562 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.330 11.664 2.636 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.523 10.458 2.099 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.521 12.088 1.384 1.00 0.21 H new ATOM 188 N TYR A 13 2.318 8.917 -3.307 1.00 0.15 N ATOM 189 CA TYR A 13 3.231 8.841 -4.436 1.00 0.17 C ATOM 190 C TYR A 13 2.947 7.614 -5.285 1.00 0.16 C ATOM 191 O TYR A 13 2.162 6.748 -4.902 1.00 0.16 O ATOM 192 CB TYR A 13 4.684 8.792 -3.944 1.00 0.19 C ATOM 193 CG TYR A 13 4.933 9.570 -2.671 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.097 10.947 -2.699 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.996 8.926 -1.443 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.321 11.663 -1.540 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.219 9.634 -0.279 1.00 0.19 C ATOM 198 CZ TYR A 13 5.378 11.003 -0.334 1.00 0.21 C ATOM 199 OH TYR A 13 5.599 11.716 0.822 1.00 0.24 O ATOM 0 H TYR A 13 2.178 8.037 -2.810 1.00 0.15 H new ATOM 0 HA TYR A 13 3.082 9.732 -5.045 1.00 0.17 H new ATOM 0 HB2 TYR A 13 4.966 7.752 -3.782 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.335 9.181 -4.727 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.049 11.468 -3.644 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.869 7.855 -1.397 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.451 12.734 -1.580 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.269 9.119 0.669 1.00 0.19 H new ATOM 0 HH TYR A 13 5.610 11.104 1.587 1.00 0.24 H new ATOM 209 N ASP A 14 3.585 7.556 -6.441 1.00 0.17 N ATOM 210 CA ASP A 14 3.438 6.435 -7.339 1.00 0.17 C ATOM 211 C ASP A 14 4.398 5.347 -6.908 1.00 0.16 C ATOM 212 O ASP A 14 5.556 5.616 -6.581 1.00 0.21 O ATOM 213 CB ASP A 14 3.711 6.847 -8.794 1.00 0.23 C ATOM 214 CG ASP A 14 5.093 7.437 -8.996 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.291 8.625 -8.659 1.00 2.02 O ATOM 216 OD2 ASP A 14 5.985 6.721 -9.501 1.00 1.06 O ATOM 0 H ASP A 14 4.216 8.283 -6.778 1.00 0.17 H new ATOM 0 HA ASP A 14 2.412 6.069 -7.294 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.596 5.976 -9.439 1.00 0.23 H new ATOM 0 HB3 ASP A 14 2.962 7.575 -9.106 1.00 0.23 H new ATOM 221 N TYR A 15 3.909 4.133 -6.879 1.00 0.13 N ATOM 222 CA TYR A 15 4.717 3.004 -6.469 1.00 0.12 C ATOM 223 C TYR A 15 4.479 1.814 -7.388 1.00 0.14 C ATOM 224 O TYR A 15 3.369 1.622 -7.885 1.00 0.18 O ATOM 225 CB TYR A 15 4.394 2.612 -5.027 1.00 0.13 C ATOM 226 CG TYR A 15 5.278 1.507 -4.513 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.627 1.731 -4.290 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.771 0.235 -4.269 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.447 0.728 -3.837 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.590 -0.778 -3.814 1.00 0.26 C ATOM 231 CZ TYR A 15 6.929 -0.523 -3.598 1.00 0.29 C ATOM 232 OH TYR A 15 7.752 -1.517 -3.134 1.00 0.37 O ATOM 0 H TYR A 15 2.950 3.897 -7.135 1.00 0.13 H new ATOM 0 HA TYR A 15 5.765 3.296 -6.533 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.501 3.486 -4.385 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.352 2.297 -4.965 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.040 2.711 -4.476 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.723 0.038 -4.438 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.496 0.921 -3.669 1.00 0.27 H new ATOM 0 HE2 TYR A 15 5.186 -1.762 -3.628 1.00 0.26 H new ATOM 0 HH TYR A 15 7.311 -2.385 -3.246 1.00 0.37 H new ATOM 242 N GLN A 16 5.512 1.012 -7.594 1.00 0.14 N ATOM 243 CA GLN A 16 5.413 -0.160 -8.449 1.00 0.18 C ATOM 244 C GLN A 16 5.778 -1.407 -7.655 1.00 0.16 C ATOM 245 O GLN A 16 6.786 -1.419 -6.948 1.00 0.18 O ATOM 246 CB GLN A 16 6.339 -0.013 -9.660 1.00 0.25 C ATOM 247 CG GLN A 16 6.060 -1.020 -10.763 1.00 0.65 C ATOM 248 CD GLN A 16 5.357 -0.404 -11.958 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.602 0.659 -11.730 1.00 1.25 O flip ATOM 250 NE2 GLN A 16 5.494 -0.882 -13.084 1.00 1.92 N flip ATOM 0 H GLN A 16 6.433 1.153 -7.178 1.00 0.14 H new ATOM 0 HA GLN A 16 4.388 -0.253 -8.807 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.238 0.994 -10.064 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.373 -0.122 -9.332 1.00 0.25 H new ATOM 0 HG2 GLN A 16 7.000 -1.464 -11.090 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.447 -1.829 -10.364 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.084 -1.702 -13.221 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.017 -0.458 -13.880 1.00 1.92 H new ATOM 259 N GLU A 17 4.953 -2.441 -7.768 1.00 0.16 N ATOM 260 CA GLU A 17 5.176 -3.694 -7.053 1.00 0.17 C ATOM 261 C GLU A 17 6.546 -4.286 -7.387 1.00 0.19 C ATOM 262 O GLU A 17 6.922 -4.383 -8.559 1.00 0.24 O ATOM 263 CB GLU A 17 4.069 -4.695 -7.399 1.00 0.19 C ATOM 264 CG GLU A 17 3.896 -4.940 -8.890 1.00 0.25 C ATOM 265 CD GLU A 17 2.528 -5.488 -9.237 1.00 0.31 C ATOM 266 OE1 GLU A 17 2.313 -6.708 -9.086 1.00 0.56 O ATOM 267 OE2 GLU A 17 1.657 -4.702 -9.665 1.00 0.41 O ATOM 0 H GLU A 17 4.117 -2.437 -8.352 1.00 0.16 H new ATOM 0 HA GLU A 17 5.153 -3.485 -5.983 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.286 -5.644 -6.909 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.126 -4.333 -6.989 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.056 -4.006 -9.429 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.660 -5.639 -9.230 1.00 0.25 H new ATOM 274 N LYS A 18 7.308 -4.653 -6.365 1.00 0.23 N ATOM 275 CA LYS A 18 8.628 -5.239 -6.593 1.00 0.27 C ATOM 276 C LYS A 18 8.570 -6.758 -6.506 1.00 0.36 C ATOM 277 O LYS A 18 9.214 -7.464 -7.284 1.00 0.47 O ATOM 278 CB LYS A 18 9.654 -4.719 -5.584 1.00 0.33 C ATOM 279 CG LYS A 18 9.809 -3.196 -5.554 1.00 0.32 C ATOM 280 CD LYS A 18 10.882 -2.751 -4.556 1.00 0.43 C ATOM 281 CE LYS A 18 10.421 -2.872 -3.100 1.00 0.53 C ATOM 282 NZ LYS A 18 10.135 -4.280 -2.703 1.00 0.63 N ATOM 0 H LYS A 18 7.043 -4.559 -5.384 1.00 0.23 H new ATOM 0 HA LYS A 18 8.939 -4.944 -7.595 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.370 -5.061 -4.589 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.623 -5.165 -5.810 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.069 -2.838 -6.550 1.00 0.32 H new ATOM 0 HG3 LYS A 18 8.855 -2.739 -5.290 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.779 -3.353 -4.700 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.157 -1.716 -4.761 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.190 -2.463 -2.444 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.525 -2.269 -2.955 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.194 -4.368 -1.668 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.180 -4.543 -3.019 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.832 -4.913 -3.144 1.00 0.63 H new ATOM 296 N SER A 19 7.794 -7.260 -5.558 1.00 0.38 N ATOM 297 CA SER A 19 7.667 -8.689 -5.357 1.00 0.47 C ATOM 298 C SER A 19 6.233 -9.146 -5.626 1.00 0.34 C ATOM 299 O SER A 19 5.331 -8.317 -5.769 1.00 0.25 O ATOM 300 CB SER A 19 8.092 -9.042 -3.926 1.00 0.62 C ATOM 301 OG SER A 19 7.207 -8.482 -2.965 1.00 0.71 O ATOM 0 H SER A 19 7.242 -6.693 -4.915 1.00 0.38 H new ATOM 0 HA SER A 19 8.318 -9.209 -6.060 1.00 0.47 H new ATOM 0 HB2 SER A 19 8.118 -10.126 -3.810 1.00 0.62 H new ATOM 0 HB3 SER A 19 9.104 -8.678 -3.746 1.00 0.62 H new ATOM 0 HG SER A 19 7.532 -7.597 -2.697 1.00 0.71 H new ATOM 307 N PRO A 20 6.001 -10.471 -5.720 1.00 0.41 N ATOM 308 CA PRO A 20 4.663 -11.038 -5.961 1.00 0.39 C ATOM 309 C PRO A 20 3.681 -10.753 -4.822 1.00 0.30 C ATOM 310 O PRO A 20 2.496 -11.066 -4.923 1.00 0.37 O ATOM 311 CB PRO A 20 4.934 -12.543 -6.060 1.00 0.49 C ATOM 312 CG PRO A 20 6.371 -12.640 -6.420 1.00 0.62 C ATOM 313 CD PRO A 20 7.018 -11.534 -5.650 1.00 0.58 C ATOM 0 HA PRO A 20 4.197 -10.606 -6.847 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.727 -13.046 -5.116 1.00 0.49 H new ATOM 0 HB3 PRO A 20 4.303 -13.011 -6.816 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.785 -13.611 -6.147 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.522 -12.519 -7.493 1.00 0.62 H new ATOM 0 HD2 PRO A 20 7.233 -11.825 -4.622 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.962 -11.224 -6.098 1.00 0.58 H new ATOM 321 N ALA A 21 4.179 -10.166 -3.739 1.00 0.24 N ATOM 322 CA ALA A 21 3.347 -9.838 -2.593 1.00 0.24 C ATOM 323 C ALA A 21 3.142 -8.332 -2.512 1.00 0.19 C ATOM 324 O ALA A 21 2.664 -7.804 -1.508 1.00 0.30 O ATOM 325 CB ALA A 21 3.973 -10.358 -1.310 1.00 0.39 C ATOM 0 H ALA A 21 5.160 -9.908 -3.633 1.00 0.24 H new ATOM 0 HA ALA A 21 2.377 -10.319 -2.718 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.335 -10.102 -0.464 1.00 0.39 H new ATOM 0 HB2 ALA A 21 4.079 -11.441 -1.370 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.955 -9.904 -1.174 1.00 0.39 H new ATOM 331 N GLU A 22 3.483 -7.656 -3.592 1.00 0.22 N ATOM 332 CA GLU A 22 3.363 -6.206 -3.664 1.00 0.16 C ATOM 333 C GLU A 22 2.311 -5.815 -4.689 1.00 0.13 C ATOM 334 O GLU A 22 1.961 -6.608 -5.564 1.00 0.17 O ATOM 335 CB GLU A 22 4.709 -5.556 -4.028 1.00 0.22 C ATOM 336 CG GLU A 22 5.506 -5.081 -2.830 1.00 0.20 C ATOM 337 CD GLU A 22 6.985 -5.008 -3.107 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.421 -4.006 -3.691 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.717 -5.954 -2.765 1.00 0.66 O ATOM 0 H GLU A 22 3.849 -8.089 -4.440 1.00 0.22 H new ATOM 0 HA GLU A 22 3.060 -5.846 -2.681 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.308 -6.274 -4.589 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.525 -4.709 -4.689 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.148 -4.097 -2.528 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.330 -5.755 -1.992 1.00 0.20 H new ATOM 346 N VAL A 23 1.800 -4.600 -4.571 1.00 0.10 N ATOM 347 CA VAL A 23 0.799 -4.098 -5.501 1.00 0.10 C ATOM 348 C VAL A 23 1.195 -2.714 -5.999 1.00 0.11 C ATOM 349 O VAL A 23 1.907 -1.977 -5.313 1.00 0.18 O ATOM 350 CB VAL A 23 -0.616 -4.057 -4.877 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.257 -5.430 -4.904 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.574 -3.507 -3.462 1.00 0.11 C ATOM 0 H VAL A 23 2.062 -3.941 -3.838 1.00 0.10 H new ATOM 0 HA VAL A 23 0.760 -4.791 -6.341 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.228 -3.385 -5.479 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.251 -5.376 -4.460 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.338 -5.773 -5.935 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.643 -6.129 -4.336 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.582 -3.490 -3.048 1.00 0.11 H new ATOM 0 HG22 VAL A 23 0.061 -4.141 -2.844 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.171 -2.495 -3.477 1.00 0.11 H new ATOM 362 N THR A 24 0.745 -2.370 -7.194 1.00 0.13 N ATOM 363 CA THR A 24 1.071 -1.087 -7.795 1.00 0.13 C ATOM 364 C THR A 24 -0.021 -0.043 -7.539 1.00 0.14 C ATOM 365 O THR A 24 -1.213 -0.309 -7.716 1.00 0.19 O ATOM 366 CB THR A 24 1.313 -1.254 -9.308 1.00 0.16 C ATOM 367 OG1 THR A 24 2.394 -2.173 -9.521 1.00 0.21 O ATOM 368 CG2 THR A 24 1.637 0.071 -9.972 1.00 0.17 C ATOM 0 H THR A 24 0.150 -2.965 -7.770 1.00 0.13 H new ATOM 0 HA THR A 24 1.985 -0.724 -7.325 1.00 0.13 H new ATOM 0 HB THR A 24 0.397 -1.640 -9.755 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.040 -3.022 -9.859 1.00 0.21 H new ATOM 0 HG21 THR A 24 1.801 -0.087 -11.038 1.00 0.17 H new ATOM 0 HG22 THR A 24 0.805 0.761 -9.831 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.537 0.492 -9.524 1.00 0.17 H new ATOM 376 N MET A 25 0.403 1.146 -7.123 1.00 0.14 N ATOM 377 CA MET A 25 -0.516 2.238 -6.826 1.00 0.15 C ATOM 378 C MET A 25 -0.050 3.526 -7.492 1.00 0.15 C ATOM 379 O MET A 25 1.105 3.638 -7.909 1.00 0.18 O ATOM 380 CB MET A 25 -0.635 2.460 -5.313 1.00 0.18 C ATOM 381 CG MET A 25 0.655 2.940 -4.661 1.00 0.20 C ATOM 382 SD MET A 25 0.407 3.626 -3.012 1.00 0.30 S ATOM 383 CE MET A 25 -0.726 2.439 -2.301 1.00 0.56 C ATOM 0 H MET A 25 1.386 1.378 -6.983 1.00 0.14 H new ATOM 0 HA MET A 25 -1.495 1.963 -7.220 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.421 3.190 -5.123 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.945 1.528 -4.841 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.355 2.107 -4.599 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.116 3.696 -5.296 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.955 2.725 -1.274 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.646 2.418 -2.886 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.269 1.450 -2.309 1.00 0.56 H new ATOM 393 N LYS A 26 -0.950 4.494 -7.588 1.00 0.17 N ATOM 394 CA LYS A 26 -0.632 5.778 -8.195 1.00 0.19 C ATOM 395 C LYS A 26 -1.097 6.903 -7.282 1.00 0.18 C ATOM 396 O LYS A 26 -2.074 6.741 -6.550 1.00 0.19 O ATOM 397 CB LYS A 26 -1.299 5.925 -9.576 1.00 0.23 C ATOM 398 CG LYS A 26 -0.896 4.858 -10.583 1.00 0.43 C ATOM 399 CD LYS A 26 -1.829 3.658 -10.527 1.00 0.70 C ATOM 400 CE LYS A 26 -3.180 3.965 -11.153 1.00 1.43 C ATOM 401 NZ LYS A 26 -4.265 3.139 -10.562 1.00 2.63 N ATOM 0 H LYS A 26 -1.910 4.414 -7.252 1.00 0.17 H new ATOM 0 HA LYS A 26 0.448 5.832 -8.331 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.381 5.897 -9.449 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -1.051 6.905 -9.984 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.906 5.282 -11.587 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.126 4.535 -10.384 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -1.370 2.816 -11.046 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.969 3.355 -9.490 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -3.412 5.021 -11.016 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -3.132 3.786 -12.227 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -4.897 2.805 -11.317 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -3.850 2.322 -10.071 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -4.807 3.712 -9.884 1.00 2.63 H new ATOM 415 N LYS A 27 -0.396 8.029 -7.316 1.00 0.20 N ATOM 416 CA LYS A 27 -0.761 9.179 -6.492 1.00 0.21 C ATOM 417 C LYS A 27 -2.179 9.624 -6.832 1.00 0.20 C ATOM 418 O LYS A 27 -2.490 9.913 -7.990 1.00 0.23 O ATOM 419 CB LYS A 27 0.242 10.332 -6.696 1.00 0.28 C ATOM 420 CG LYS A 27 -0.342 11.728 -6.508 1.00 0.30 C ATOM 421 CD LYS A 27 -0.637 12.042 -5.048 1.00 0.43 C ATOM 422 CE LYS A 27 -1.025 13.499 -4.869 1.00 0.98 C ATOM 423 NZ LYS A 27 -1.219 13.863 -3.440 1.00 1.29 N ATOM 0 H LYS A 27 0.426 8.173 -7.902 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.727 8.890 -5.441 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.070 10.203 -5.999 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.658 10.260 -7.701 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.356 12.467 -6.902 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.260 11.816 -7.088 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.443 11.401 -4.691 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.240 11.819 -4.441 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.251 14.134 -5.301 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.944 13.698 -5.420 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 -1.483 14.867 -3.370 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -1.975 13.277 -3.032 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 -0.335 13.700 -2.917 1.00 1.29 H new ATOM 437 N GLY A 28 -3.035 9.667 -5.823 1.00 0.21 N ATOM 438 CA GLY A 28 -4.414 10.063 -6.052 1.00 0.23 C ATOM 439 C GLY A 28 -5.374 8.892 -5.975 1.00 0.23 C ATOM 440 O GLY A 28 -6.585 9.064 -6.121 1.00 0.29 O ATOM 0 H GLY A 28 -2.805 9.437 -4.856 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.701 10.813 -5.315 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.496 10.532 -7.032 1.00 0.23 H new ATOM 444 N ASP A 29 -4.837 7.700 -5.752 1.00 0.21 N ATOM 445 CA ASP A 29 -5.650 6.495 -5.662 1.00 0.22 C ATOM 446 C ASP A 29 -6.078 6.245 -4.227 1.00 0.19 C ATOM 447 O ASP A 29 -5.322 6.516 -3.289 1.00 0.20 O ATOM 448 CB ASP A 29 -4.868 5.281 -6.170 1.00 0.24 C ATOM 449 CG ASP A 29 -5.578 4.554 -7.290 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.727 4.110 -7.085 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.993 4.427 -8.386 1.00 0.80 O ATOM 0 H ASP A 29 -3.837 7.542 -5.630 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.535 6.641 -6.282 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.887 5.606 -6.518 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.700 4.591 -5.343 1.00 0.24 H new ATOM 456 N ILE A 30 -7.290 5.744 -4.055 1.00 0.19 N ATOM 457 CA ILE A 30 -7.805 5.441 -2.733 1.00 0.18 C ATOM 458 C ILE A 30 -7.660 3.944 -2.490 1.00 0.17 C ATOM 459 O ILE A 30 -8.304 3.118 -3.144 1.00 0.23 O ATOM 460 CB ILE A 30 -9.285 5.893 -2.560 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.383 7.401 -2.262 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.969 5.111 -1.445 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.712 8.293 -3.287 1.00 0.22 C ATOM 0 H ILE A 30 -7.936 5.539 -4.817 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.228 5.998 -1.995 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.792 5.690 -3.503 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.435 7.677 -2.194 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.939 7.594 -1.286 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -11.001 5.447 -1.346 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.955 4.048 -1.685 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.441 5.279 -0.506 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.832 9.336 -2.995 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.651 8.051 -3.341 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.170 8.134 -4.263 1.00 0.22 H new ATOM 475 N LEU A 31 -6.780 3.604 -1.566 1.00 0.15 N ATOM 476 CA LEU A 31 -6.498 2.215 -1.247 1.00 0.15 C ATOM 477 C LEU A 31 -7.293 1.754 -0.039 1.00 0.14 C ATOM 478 O LEU A 31 -7.614 2.540 0.853 1.00 0.17 O ATOM 479 CB LEU A 31 -5.004 2.037 -0.957 1.00 0.16 C ATOM 480 CG LEU A 31 -4.084 1.824 -2.167 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.272 0.434 -2.743 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.309 2.887 -3.236 1.00 0.18 C ATOM 0 H LEU A 31 -6.244 4.277 -1.019 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.787 1.612 -2.108 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.656 2.917 -0.416 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.887 1.185 -0.287 1.00 0.16 H new ATOM 0 HG LEU A 31 -3.055 1.919 -1.821 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.611 0.303 -3.600 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -4.033 -0.310 -1.983 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.307 0.309 -3.061 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.640 2.704 -4.077 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.343 2.845 -3.578 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -4.105 3.873 -2.818 1.00 0.18 H new ATOM 494 N THR A 32 -7.617 0.479 -0.028 1.00 0.16 N ATOM 495 CA THR A 32 -8.332 -0.117 1.081 1.00 0.16 C ATOM 496 C THR A 32 -7.335 -0.815 1.994 1.00 0.14 C ATOM 497 O THR A 32 -6.593 -1.686 1.546 1.00 0.15 O ATOM 498 CB THR A 32 -9.375 -1.138 0.601 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.091 -0.620 -0.530 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.345 -1.465 1.724 1.00 0.20 C ATOM 0 H THR A 32 -7.394 -0.171 -0.782 1.00 0.16 H new ATOM 0 HA THR A 32 -8.856 0.676 1.614 1.00 0.16 H new ATOM 0 HB THR A 32 -8.859 -2.051 0.304 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.752 -1.279 -0.829 1.00 0.27 H new ATOM 0 HG21 THR A 32 -11.079 -2.189 1.371 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.797 -1.885 2.567 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.856 -0.555 2.040 1.00 0.20 H new ATOM 508 N LEU A 33 -7.314 -0.432 3.261 1.00 0.13 N ATOM 509 CA LEU A 33 -6.382 -1.017 4.215 1.00 0.12 C ATOM 510 C LEU A 33 -6.830 -2.404 4.633 1.00 0.13 C ATOM 511 O LEU A 33 -7.925 -2.580 5.171 1.00 0.20 O ATOM 512 CB LEU A 33 -6.240 -0.135 5.453 1.00 0.13 C ATOM 513 CG LEU A 33 -4.933 0.649 5.558 1.00 0.13 C ATOM 514 CD1 LEU A 33 -4.871 1.379 6.886 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.721 -0.262 5.405 1.00 0.13 C ATOM 0 H LEU A 33 -7.930 0.280 3.653 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.414 -1.091 3.719 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.069 0.572 5.471 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.338 -0.763 6.338 1.00 0.13 H new ATOM 0 HG LEU A 33 -4.911 1.374 4.744 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -3.936 1.935 6.952 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.710 2.070 6.961 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -4.922 0.657 7.701 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.809 0.329 5.485 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.733 -1.018 6.190 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.753 -0.750 4.431 1.00 0.13 H new ATOM 527 N LEU A 34 -5.981 -3.379 4.384 1.00 0.13 N ATOM 528 CA LEU A 34 -6.270 -4.753 4.739 1.00 0.14 C ATOM 529 C LEU A 34 -5.496 -5.129 5.995 1.00 0.16 C ATOM 530 O LEU A 34 -6.007 -5.823 6.873 1.00 0.19 O ATOM 531 CB LEU A 34 -5.900 -5.685 3.585 1.00 0.15 C ATOM 532 CG LEU A 34 -6.440 -5.270 2.213 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.995 -6.252 1.145 1.00 0.19 C ATOM 534 CD2 LEU A 34 -7.959 -5.165 2.236 1.00 0.20 C ATOM 0 H LEU A 34 -5.076 -3.243 3.933 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.337 -4.857 4.936 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.814 -5.750 3.526 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.267 -6.685 3.815 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.033 -4.288 1.973 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.388 -5.940 0.177 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.906 -6.276 1.103 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.370 -7.247 1.386 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.318 -4.869 1.250 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.387 -6.132 2.503 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.261 -4.419 2.971 1.00 0.20 H new ATOM 546 N ASN A 35 -4.261 -4.653 6.078 1.00 0.15 N ATOM 547 CA ASN A 35 -3.412 -4.925 7.232 1.00 0.17 C ATOM 548 C ASN A 35 -2.385 -3.815 7.410 1.00 0.16 C ATOM 549 O ASN A 35 -1.806 -3.335 6.435 1.00 0.24 O ATOM 550 CB ASN A 35 -2.701 -6.270 7.079 1.00 0.20 C ATOM 551 CG ASN A 35 -2.041 -6.722 8.368 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.922 -6.312 8.683 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.724 -7.572 9.119 1.00 0.56 N ATOM 0 H ASN A 35 -3.824 -4.076 5.360 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.048 -4.966 8.116 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.420 -7.024 6.758 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.948 -6.193 6.295 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -2.327 -7.912 9.995 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.648 -7.887 8.822 1.00 0.56 H new ATOM 560 N SER A 36 -2.164 -3.416 8.654 1.00 0.17 N ATOM 561 CA SER A 36 -1.216 -2.364 8.968 1.00 0.17 C ATOM 562 C SER A 36 -0.415 -2.726 10.221 1.00 0.21 C ATOM 563 O SER A 36 -0.029 -1.852 10.999 1.00 0.26 O ATOM 564 CB SER A 36 -1.968 -1.040 9.167 1.00 0.21 C ATOM 565 OG SER A 36 -3.172 -1.241 9.894 1.00 0.29 O ATOM 0 H SER A 36 -2.635 -3.811 9.468 1.00 0.17 H new ATOM 0 HA SER A 36 -0.515 -2.251 8.141 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.332 -0.333 9.699 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.195 -0.597 8.197 1.00 0.21 H new ATOM 0 HG SER A 36 -3.632 -0.383 10.009 1.00 0.29 H new ATOM 571 N THR A 37 -0.157 -4.022 10.404 1.00 0.23 N ATOM 572 CA THR A 37 0.596 -4.507 11.561 1.00 0.30 C ATOM 573 C THR A 37 2.091 -4.212 11.395 1.00 0.28 C ATOM 574 O THR A 37 2.900 -4.438 12.301 1.00 0.32 O ATOM 575 CB THR A 37 0.366 -6.018 11.781 1.00 0.36 C ATOM 576 OG1 THR A 37 0.635 -6.374 13.143 1.00 0.44 O ATOM 577 CG2 THR A 37 1.234 -6.859 10.853 1.00 0.37 C ATOM 0 H THR A 37 -0.460 -4.756 9.764 1.00 0.23 H new ATOM 0 HA THR A 37 0.233 -3.978 12.442 1.00 0.30 H new ATOM 0 HB THR A 37 -0.680 -6.224 11.552 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.450 -5.921 13.445 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.045 -7.917 11.037 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.994 -6.622 9.816 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.285 -6.641 11.041 1.00 0.37 H new ATOM 585 N ASN A 38 2.442 -3.711 10.223 1.00 0.22 N ATOM 586 CA ASN A 38 3.815 -3.352 9.904 1.00 0.21 C ATOM 587 C ASN A 38 3.910 -1.826 9.895 1.00 0.20 C ATOM 588 O ASN A 38 2.952 -1.152 9.523 1.00 0.23 O ATOM 589 CB ASN A 38 4.192 -3.959 8.548 1.00 0.21 C ATOM 590 CG ASN A 38 5.674 -3.859 8.200 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.367 -2.932 8.612 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.166 -4.809 7.412 1.00 0.27 N ATOM 0 H ASN A 38 1.782 -3.541 9.464 1.00 0.22 H new ATOM 0 HA ASN A 38 4.515 -3.743 10.643 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.900 -5.009 8.541 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.614 -3.462 7.769 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.146 -4.782 7.132 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.563 -5.565 7.087 1.00 0.27 H new ATOM 599 N LYS A 39 5.041 -1.280 10.308 1.00 0.20 N ATOM 600 CA LYS A 39 5.191 0.174 10.372 1.00 0.23 C ATOM 601 C LYS A 39 5.847 0.761 9.124 1.00 0.18 C ATOM 602 O LYS A 39 5.956 1.982 8.997 1.00 0.25 O ATOM 603 CB LYS A 39 5.961 0.606 11.631 1.00 0.38 C ATOM 604 CG LYS A 39 7.360 0.016 11.785 1.00 1.06 C ATOM 605 CD LYS A 39 8.339 1.058 12.301 1.00 1.56 C ATOM 606 CE LYS A 39 8.598 2.136 11.261 1.00 2.65 C ATOM 607 NZ LYS A 39 9.461 3.229 11.783 1.00 3.36 N ATOM 0 H LYS A 39 5.862 -1.809 10.602 1.00 0.20 H new ATOM 0 HA LYS A 39 4.179 0.576 10.424 1.00 0.23 H new ATOM 0 HB2 LYS A 39 6.043 1.693 11.629 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.372 0.332 12.507 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.328 -0.829 12.472 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.704 -0.367 10.824 1.00 1.06 H new ATOM 0 HD2 LYS A 39 7.944 1.513 13.209 1.00 1.56 H new ATOM 0 HD3 LYS A 39 9.279 0.576 12.570 1.00 1.56 H new ATOM 0 HE2 LYS A 39 9.071 1.688 10.387 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.647 2.554 10.930 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.609 3.940 11.038 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 8.999 3.676 12.601 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 10.379 2.837 12.075 1.00 3.36 H new ATOM 621 N ASP A 40 6.289 -0.087 8.211 1.00 0.17 N ATOM 622 CA ASP A 40 6.919 0.394 6.980 1.00 0.16 C ATOM 623 C ASP A 40 6.181 -0.085 5.738 1.00 0.13 C ATOM 624 O ASP A 40 6.286 0.520 4.672 1.00 0.14 O ATOM 625 CB ASP A 40 8.380 -0.046 6.904 1.00 0.22 C ATOM 626 CG ASP A 40 9.306 0.877 7.672 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.316 2.095 7.383 1.00 0.56 O ATOM 628 OD2 ASP A 40 10.035 0.391 8.557 1.00 0.64 O ATOM 0 H ASP A 40 6.227 -1.102 8.291 1.00 0.17 H new ATOM 0 HA ASP A 40 6.871 1.483 7.009 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.472 -1.058 7.298 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.691 -0.081 5.860 1.00 0.22 H new ATOM 633 N TRP A 41 5.425 -1.161 5.880 1.00 0.11 N ATOM 634 CA TRP A 41 4.680 -1.733 4.772 1.00 0.11 C ATOM 635 C TRP A 41 3.235 -1.986 5.178 1.00 0.10 C ATOM 636 O TRP A 41 2.975 -2.569 6.226 1.00 0.13 O ATOM 637 CB TRP A 41 5.323 -3.049 4.324 1.00 0.11 C ATOM 638 CG TRP A 41 6.694 -2.885 3.745 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.876 -2.902 4.425 1.00 0.18 C ATOM 640 CD2 TRP A 41 7.024 -2.681 2.366 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.921 -2.734 3.551 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.425 -2.591 2.283 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.274 -2.564 1.193 1.00 0.14 C ATOM 644 CZ2 TRP A 41 9.088 -2.390 1.077 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.934 -2.367 -0.001 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.330 -2.282 -0.052 1.00 0.20 C ATOM 0 H TRP A 41 5.311 -1.660 6.762 1.00 0.11 H new ATOM 0 HA TRP A 41 4.699 -1.024 3.944 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.378 -3.725 5.177 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.680 -3.523 3.583 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.975 -3.029 5.493 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.909 -2.718 3.805 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.196 -2.627 1.221 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.165 -2.322 1.036 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.364 -2.277 -0.914 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.817 -2.128 -1.004 1.00 0.20 H new ATOM 657 N TRP A 42 2.302 -1.545 4.355 1.00 0.09 N ATOM 658 CA TRP A 42 0.886 -1.734 4.635 1.00 0.10 C ATOM 659 C TRP A 42 0.241 -2.529 3.511 1.00 0.11 C ATOM 660 O TRP A 42 0.504 -2.272 2.334 1.00 0.12 O ATOM 661 CB TRP A 42 0.176 -0.381 4.802 1.00 0.10 C ATOM 662 CG TRP A 42 0.382 0.239 6.153 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.158 -0.246 7.157 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.193 1.456 6.652 1.00 0.12 C ATOM 665 NE1 TRP A 42 1.107 0.585 8.244 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.285 1.639 7.959 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.061 2.404 6.119 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.078 2.734 8.736 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.422 3.495 6.892 1.00 0.17 C ATOM 670 CH2 TRP A 42 -0.929 3.649 8.186 1.00 0.19 C ATOM 0 H TRP A 42 2.497 -1.052 3.484 1.00 0.09 H new ATOM 0 HA TRP A 42 0.788 -2.287 5.569 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.536 0.306 4.037 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -0.892 -0.516 4.632 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.734 -1.158 7.105 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.602 0.441 9.124 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.448 2.291 5.117 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.300 2.856 9.740 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.095 4.236 6.486 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.226 4.510 8.766 1.00 0.19 H new ATOM 681 N LYS A 43 -0.574 -3.512 3.867 1.00 0.12 N ATOM 682 CA LYS A 43 -1.250 -4.320 2.868 1.00 0.15 C ATOM 683 C LYS A 43 -2.560 -3.654 2.493 1.00 0.12 C ATOM 684 O LYS A 43 -3.408 -3.404 3.350 1.00 0.13 O ATOM 685 CB LYS A 43 -1.505 -5.743 3.373 1.00 0.22 C ATOM 686 CG LYS A 43 -2.101 -6.657 2.306 1.00 0.27 C ATOM 687 CD LYS A 43 -2.262 -8.103 2.779 1.00 0.43 C ATOM 688 CE LYS A 43 -2.359 -8.234 4.295 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.321 -9.657 4.722 1.00 1.83 N ATOM 0 H LYS A 43 -0.781 -3.766 4.833 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.607 -4.396 1.991 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.567 -6.171 3.727 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.180 -5.704 4.228 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.074 -6.269 2.005 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.463 -6.639 1.422 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.158 -8.528 2.326 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.415 -8.691 2.424 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.537 -7.691 4.762 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.284 -7.773 4.643 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.389 -9.710 5.758 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.120 -10.169 4.296 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.428 -10.089 4.411 1.00 1.83 H new ATOM 703 N VAL A 44 -2.716 -3.366 1.216 1.00 0.12 N ATOM 704 CA VAL A 44 -3.904 -2.704 0.716 1.00 0.12 C ATOM 705 C VAL A 44 -4.409 -3.376 -0.552 1.00 0.12 C ATOM 706 O VAL A 44 -3.744 -4.250 -1.114 1.00 0.17 O ATOM 707 CB VAL A 44 -3.621 -1.216 0.418 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.542 -0.407 1.704 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.334 -1.071 -0.379 1.00 0.17 C ATOM 0 H VAL A 44 -2.025 -3.584 0.498 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.667 -2.778 1.491 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.447 -0.827 -0.177 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.342 0.637 1.465 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.488 -0.482 2.240 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.739 -0.796 2.330 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.148 -0.016 -0.581 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.503 -1.483 0.194 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.427 -1.610 -1.322 1.00 0.17 H new ATOM 719 N GLU A 45 -5.587 -2.969 -0.996 1.00 0.13 N ATOM 720 CA GLU A 45 -6.182 -3.527 -2.197 1.00 0.16 C ATOM 721 C GLU A 45 -6.513 -2.434 -3.212 1.00 0.16 C ATOM 722 O GLU A 45 -7.182 -1.449 -2.884 1.00 0.18 O ATOM 723 CB GLU A 45 -7.451 -4.302 -1.841 1.00 0.27 C ATOM 724 CG GLU A 45 -8.046 -5.070 -3.008 1.00 0.40 C ATOM 725 CD GLU A 45 -9.420 -5.621 -2.699 1.00 0.77 C ATOM 726 OE1 GLU A 45 -9.532 -6.505 -1.828 1.00 0.93 O ATOM 727 OE2 GLU A 45 -10.393 -5.181 -3.338 1.00 1.35 O ATOM 0 H GLU A 45 -6.151 -2.252 -0.540 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.456 -4.203 -2.648 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.225 -5.001 -1.035 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.197 -3.605 -1.459 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -8.108 -4.414 -3.876 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.381 -5.891 -3.275 1.00 0.40 H new ATOM 734 N VAL A 46 -6.030 -2.615 -4.438 1.00 0.18 N ATOM 735 CA VAL A 46 -6.282 -1.674 -5.528 1.00 0.21 C ATOM 736 C VAL A 46 -6.972 -2.385 -6.661 1.00 0.24 C ATOM 737 O VAL A 46 -6.411 -3.334 -7.188 1.00 0.25 O ATOM 738 CB VAL A 46 -5.005 -1.056 -6.127 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.986 0.446 -5.929 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.760 -1.719 -5.575 1.00 0.26 C ATOM 0 H VAL A 46 -5.455 -3.414 -4.704 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.885 -0.880 -5.088 1.00 0.21 H new ATOM 0 HB VAL A 46 -5.011 -1.241 -7.201 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -4.074 0.858 -6.361 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.852 0.889 -6.420 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -5.018 0.673 -4.863 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.876 -1.260 -6.018 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.730 -1.593 -4.493 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.776 -2.782 -5.817 1.00 0.26 H new ATOM 750 N ASN A 47 -8.171 -1.921 -7.004 1.00 0.31 N ATOM 751 CA ASN A 47 -9.007 -2.449 -8.096 1.00 0.40 C ATOM 752 C ASN A 47 -9.409 -3.904 -7.884 1.00 0.46 C ATOM 753 O ASN A 47 -10.591 -4.242 -7.852 1.00 0.94 O ATOM 754 CB ASN A 47 -8.360 -2.224 -9.488 1.00 0.46 C ATOM 755 CG ASN A 47 -7.077 -2.999 -9.808 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.122 -4.180 -10.154 1.00 1.69 O ATOM 757 ND2 ASN A 47 -5.926 -2.332 -9.740 1.00 0.88 N ATOM 0 H ASN A 47 -8.609 -1.139 -6.516 1.00 0.31 H new ATOM 0 HA ASN A 47 -9.931 -1.871 -8.074 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.101 -2.473 -10.247 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.144 -1.160 -9.590 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.051 -2.799 -9.978 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -5.920 -1.354 -9.450 1.00 0.88 H new ATOM 764 N ASP A 48 -8.420 -4.732 -7.726 1.00 0.33 N ATOM 765 CA ASP A 48 -8.606 -6.170 -7.504 1.00 0.32 C ATOM 766 C ASP A 48 -7.314 -6.812 -7.009 1.00 0.28 C ATOM 767 O ASP A 48 -7.296 -7.974 -6.609 1.00 0.33 O ATOM 768 CB ASP A 48 -9.039 -6.869 -8.800 1.00 0.38 C ATOM 769 CG ASP A 48 -9.373 -8.335 -8.589 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.329 -8.634 -7.846 1.00 0.62 O ATOM 771 OD2 ASP A 48 -8.668 -9.198 -9.156 1.00 0.52 O ATOM 0 H ASP A 48 -7.442 -4.443 -7.745 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.384 -6.287 -6.749 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -9.909 -6.357 -9.211 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.241 -6.784 -9.538 1.00 0.38 H new ATOM 776 N ARG A 49 -6.239 -6.045 -7.007 1.00 0.23 N ATOM 777 CA ARG A 49 -4.946 -6.557 -6.596 1.00 0.21 C ATOM 778 C ARG A 49 -4.720 -6.323 -5.112 1.00 0.19 C ATOM 779 O ARG A 49 -4.787 -5.190 -4.633 1.00 0.30 O ATOM 780 CB ARG A 49 -3.826 -5.897 -7.412 1.00 0.25 C ATOM 781 CG ARG A 49 -3.888 -6.175 -8.915 1.00 0.31 C ATOM 782 CD ARG A 49 -3.753 -7.657 -9.234 1.00 0.35 C ATOM 783 NE ARG A 49 -5.021 -8.386 -9.112 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.112 -9.627 -8.630 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.018 -10.258 -8.224 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.289 -10.236 -8.554 1.00 0.51 N ATOM 0 H ARG A 49 -6.237 -5.064 -7.286 1.00 0.23 H new ATOM 0 HA ARG A 49 -4.931 -7.631 -6.781 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.864 -4.819 -7.253 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -2.865 -6.242 -7.031 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -4.833 -5.805 -9.312 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.093 -5.624 -9.417 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.370 -7.772 -10.248 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.018 -8.102 -8.563 1.00 0.35 H new ATOM 0 HE ARG A 49 -5.877 -7.920 -9.411 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.111 -9.795 -8.281 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.084 -11.207 -7.855 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.133 -9.755 -8.865 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.349 -11.185 -8.184 1.00 0.51 H new ATOM 800 N GLN A 50 -4.465 -7.402 -4.387 1.00 0.15 N ATOM 801 CA GLN A 50 -4.214 -7.330 -2.959 1.00 0.14 C ATOM 802 C GLN A 50 -2.732 -7.533 -2.696 1.00 0.12 C ATOM 803 O GLN A 50 -2.159 -8.542 -3.109 1.00 0.18 O ATOM 804 CB GLN A 50 -5.019 -8.394 -2.211 1.00 0.18 C ATOM 805 CG GLN A 50 -6.515 -8.150 -2.223 1.00 0.24 C ATOM 806 CD GLN A 50 -7.300 -9.266 -1.563 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.719 -9.898 -0.554 1.00 1.21 O flip ATOM 808 NE2 GLN A 50 -8.429 -9.554 -1.952 1.00 1.19 N flip ATOM 0 H GLN A 50 -4.427 -8.346 -4.771 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.523 -6.348 -2.600 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.816 -9.369 -2.655 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.675 -8.436 -1.177 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.729 -7.211 -1.713 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.851 -8.036 -3.254 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.845 -9.045 -2.732 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.951 -10.302 -1.495 1.00 1.19 H new ATOM 817 N GLY A 51 -2.113 -6.585 -2.017 1.00 0.10 N ATOM 818 CA GLY A 51 -0.693 -6.697 -1.725 1.00 0.10 C ATOM 819 C GLY A 51 -0.162 -5.574 -0.868 1.00 0.09 C ATOM 820 O GLY A 51 -0.931 -4.783 -0.329 1.00 0.11 O ATOM 0 H GLY A 51 -2.561 -5.741 -1.661 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.508 -7.646 -1.221 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.138 -6.720 -2.663 1.00 0.10 H new ATOM 824 N PHE A 52 1.149 -5.506 -0.741 1.00 0.09 N ATOM 825 CA PHE A 52 1.781 -4.524 0.124 1.00 0.09 C ATOM 826 C PHE A 52 2.355 -3.321 -0.606 1.00 0.09 C ATOM 827 O PHE A 52 2.785 -3.407 -1.757 1.00 0.09 O ATOM 828 CB PHE A 52 2.900 -5.205 0.901 1.00 0.11 C ATOM 829 CG PHE A 52 2.413 -6.195 1.916 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.933 -7.436 1.523 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.437 -5.883 3.263 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.490 -8.348 2.460 1.00 0.19 C ATOM 833 CE2 PHE A 52 1.996 -6.793 4.204 1.00 0.16 C ATOM 834 CZ PHE A 52 1.522 -8.026 3.801 1.00 0.19 C ATOM 0 H PHE A 52 1.801 -6.121 -1.227 1.00 0.09 H new ATOM 0 HA PHE A 52 0.998 -4.141 0.778 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.561 -5.713 0.199 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.495 -4.444 1.405 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.906 -7.691 0.474 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.804 -4.919 3.582 1.00 0.14 H new ATOM 0 HE1 PHE A 52 1.119 -9.312 2.144 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.022 -6.541 5.254 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.176 -8.738 4.536 1.00 0.19 H new ATOM 844 N VAL A 53 2.327 -2.194 0.100 1.00 0.10 N ATOM 845 CA VAL A 53 2.876 -0.934 -0.374 1.00 0.10 C ATOM 846 C VAL A 53 3.561 -0.237 0.791 1.00 0.10 C ATOM 847 O VAL A 53 3.286 -0.550 1.952 1.00 0.10 O ATOM 848 CB VAL A 53 1.799 0.023 -0.937 1.00 0.11 C ATOM 849 CG1 VAL A 53 1.027 -0.628 -2.057 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.856 0.489 0.162 1.00 0.11 C ATOM 0 H VAL A 53 1.915 -2.133 1.031 1.00 0.10 H new ATOM 0 HA VAL A 53 3.568 -1.168 -1.183 1.00 0.10 H new ATOM 0 HB VAL A 53 2.311 0.897 -1.341 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.277 0.067 -2.434 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.711 -0.896 -2.863 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.535 -1.527 -1.685 1.00 0.12 H new ATOM 0 HG21 VAL A 53 0.109 1.161 -0.260 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.359 -0.374 0.605 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.424 1.015 0.930 1.00 0.11 H new ATOM 860 N PRO A 54 4.487 0.683 0.510 1.00 0.10 N ATOM 861 CA PRO A 54 5.173 1.441 1.553 1.00 0.11 C ATOM 862 C PRO A 54 4.183 2.255 2.377 1.00 0.10 C ATOM 863 O PRO A 54 3.405 3.031 1.823 1.00 0.10 O ATOM 864 CB PRO A 54 6.089 2.382 0.766 1.00 0.11 C ATOM 865 CG PRO A 54 6.273 1.715 -0.548 1.00 0.12 C ATOM 866 CD PRO A 54 4.962 1.044 -0.833 1.00 0.12 C ATOM 0 HA PRO A 54 5.705 0.798 2.255 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.639 3.368 0.650 1.00 0.11 H new ATOM 0 HB3 PRO A 54 7.042 2.524 1.275 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.523 2.437 -1.325 1.00 0.12 H new ATOM 0 HG3 PRO A 54 7.087 0.991 -0.512 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.267 1.712 -1.343 1.00 0.12 H new ATOM 0 HD3 PRO A 54 5.085 0.167 -1.469 1.00 0.12 H new ATOM 874 N ALA A 55 4.211 2.083 3.689 1.00 0.11 N ATOM 875 CA ALA A 55 3.313 2.815 4.577 1.00 0.11 C ATOM 876 C ALA A 55 3.578 4.315 4.478 1.00 0.12 C ATOM 877 O ALA A 55 2.694 5.133 4.714 1.00 0.16 O ATOM 878 CB ALA A 55 3.491 2.344 6.006 1.00 0.12 C ATOM 0 H ALA A 55 4.846 1.443 4.166 1.00 0.11 H new ATOM 0 HA ALA A 55 2.285 2.622 4.271 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.816 2.898 6.658 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.265 1.280 6.069 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.521 2.516 6.320 1.00 0.12 H new ATOM 884 N ALA A 56 4.809 4.662 4.110 1.00 0.12 N ATOM 885 CA ALA A 56 5.209 6.056 3.960 1.00 0.15 C ATOM 886 C ALA A 56 4.661 6.646 2.665 1.00 0.14 C ATOM 887 O ALA A 56 4.762 7.848 2.424 1.00 0.17 O ATOM 888 CB ALA A 56 6.725 6.168 3.983 1.00 0.17 C ATOM 0 H ALA A 56 5.550 3.991 3.909 1.00 0.12 H new ATOM 0 HA ALA A 56 4.794 6.621 4.794 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.014 7.213 3.870 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.104 5.787 4.931 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.145 5.585 3.164 1.00 0.17 H new ATOM 894 N TYR A 57 4.075 5.793 1.840 1.00 0.12 N ATOM 895 CA TYR A 57 3.513 6.226 0.558 1.00 0.12 C ATOM 896 C TYR A 57 2.012 6.352 0.660 1.00 0.12 C ATOM 897 O TYR A 57 1.334 6.714 -0.300 1.00 0.13 O ATOM 898 CB TYR A 57 3.839 5.226 -0.554 1.00 0.11 C ATOM 899 CG TYR A 57 5.226 5.371 -1.131 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.344 5.410 -0.308 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.417 5.461 -2.504 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.610 5.536 -0.833 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.682 5.584 -3.040 1.00 0.14 C ATOM 904 CZ TYR A 57 7.778 5.624 -2.199 1.00 0.14 C ATOM 905 OH TYR A 57 9.045 5.741 -2.720 1.00 0.17 O ATOM 0 H TYR A 57 3.973 4.796 2.030 1.00 0.12 H new ATOM 0 HA TYR A 57 3.957 7.192 0.317 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.725 4.215 -0.163 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.110 5.342 -1.356 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.218 5.340 0.762 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.561 5.434 -3.162 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.468 5.566 -0.178 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.815 5.649 -4.110 1.00 0.14 H new ATOM 0 HH TYR A 57 9.701 5.452 -2.052 1.00 0.17 H new ATOM 915 N VAL A 58 1.505 6.068 1.837 1.00 0.13 N ATOM 916 CA VAL A 58 0.086 6.095 2.075 1.00 0.13 C ATOM 917 C VAL A 58 -0.235 6.862 3.359 1.00 0.16 C ATOM 918 O VAL A 58 0.580 6.913 4.283 1.00 0.19 O ATOM 919 CB VAL A 58 -0.442 4.645 2.123 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.110 4.324 3.441 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.377 4.374 0.960 1.00 0.12 C ATOM 0 H VAL A 58 2.064 5.813 2.651 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.415 6.621 1.262 1.00 0.13 H new ATOM 0 HB VAL A 58 0.421 3.985 2.034 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.465 3.294 3.427 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.393 4.450 4.252 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -1.954 4.997 3.595 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.737 3.347 1.014 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.224 5.058 1.007 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.843 4.522 0.022 1.00 0.12 H new ATOM 931 N LYS A 59 -1.406 7.481 3.399 1.00 0.16 N ATOM 932 CA LYS A 59 -1.833 8.244 4.562 1.00 0.21 C ATOM 933 C LYS A 59 -3.275 7.908 4.919 1.00 0.17 C ATOM 934 O LYS A 59 -4.118 7.760 4.032 1.00 0.16 O ATOM 935 CB LYS A 59 -1.675 9.760 4.286 1.00 0.28 C ATOM 936 CG LYS A 59 -2.866 10.615 4.703 1.00 0.25 C ATOM 937 CD LYS A 59 -3.700 11.034 3.497 1.00 0.43 C ATOM 938 CE LYS A 59 -5.062 11.573 3.910 1.00 0.29 C ATOM 939 NZ LYS A 59 -4.969 12.919 4.531 1.00 0.53 N ATOM 0 H LYS A 59 -2.081 7.469 2.634 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.203 7.977 5.411 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.788 10.119 4.808 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.498 9.904 3.220 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.489 10.057 5.402 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.513 11.502 5.229 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.164 11.796 2.932 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.833 10.180 2.833 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.711 11.622 3.036 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.526 10.882 4.613 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -5.920 13.246 4.796 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -4.371 12.869 5.380 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.551 13.586 3.852 1.00 0.53 H new ATOM 953 N LYS A 60 -3.533 7.754 6.216 1.00 0.18 N ATOM 954 CA LYS A 60 -4.885 7.468 6.705 1.00 0.18 C ATOM 955 C LYS A 60 -5.813 8.577 6.244 1.00 0.20 C ATOM 956 O LYS A 60 -5.552 9.757 6.494 1.00 0.25 O ATOM 957 CB LYS A 60 -4.953 7.391 8.250 1.00 0.20 C ATOM 958 CG LYS A 60 -5.254 6.018 8.856 1.00 0.59 C ATOM 959 CD LYS A 60 -4.195 4.991 8.526 1.00 0.19 C ATOM 960 CE LYS A 60 -4.096 3.927 9.615 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.375 3.183 9.785 1.00 0.84 N ATOM 0 H LYS A 60 -2.826 7.822 6.948 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.181 6.498 6.306 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.001 7.739 8.650 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -5.717 8.089 8.592 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.337 6.113 9.939 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.220 5.668 8.492 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.429 4.518 7.572 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.230 5.485 8.408 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.299 3.226 9.366 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -3.822 4.398 10.559 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.809 3.441 10.694 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.024 3.427 9.010 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -5.186 2.160 9.770 1.00 0.84 H new ATOM 975 N LEU A 61 -6.885 8.211 5.573 1.00 0.22 N ATOM 976 CA LEU A 61 -7.831 9.203 5.086 1.00 0.27 C ATOM 977 C LEU A 61 -8.663 9.743 6.235 1.00 0.42 C ATOM 978 O LEU A 61 -9.172 10.861 6.183 1.00 0.54 O ATOM 979 CB LEU A 61 -8.733 8.615 4.000 1.00 0.24 C ATOM 980 CG LEU A 61 -8.113 8.544 2.604 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.965 7.682 1.697 1.00 0.24 C ATOM 982 CD2 LEU A 61 -7.959 9.937 2.007 1.00 0.26 C ATOM 0 H LEU A 61 -7.125 7.245 5.352 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.267 10.025 4.645 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.028 7.609 4.300 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.644 9.211 3.945 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.123 8.097 2.693 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.513 7.639 0.706 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -9.032 6.675 2.109 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -9.965 8.110 1.622 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.516 9.860 1.014 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -8.938 10.411 1.932 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.313 10.538 2.647 1.00 0.26 H new ATOM 1081 N PRO B 6 11.408 0.291 2.906 1.00 0.27 N ATOM 1082 CA PRO B 6 10.939 0.592 1.547 1.00 0.25 C ATOM 1083 C PRO B 6 11.681 1.779 0.925 1.00 0.23 C ATOM 1084 O PRO B 6 12.408 2.495 1.623 1.00 0.29 O ATOM 1085 CB PRO B 6 9.465 0.943 1.762 1.00 0.38 C ATOM 1086 CG PRO B 6 9.399 1.470 3.151 1.00 0.50 C ATOM 1087 CD PRO B 6 10.435 0.712 3.933 1.00 0.44 C ATOM 0 HA PRO B 6 11.105 -0.239 0.861 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.126 1.686 1.040 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.828 0.067 1.641 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.601 2.541 3.172 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.406 1.325 3.576 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.901 1.339 4.693 1.00 0.44 H new ATOM 0 HD3 PRO B 6 10.001 -0.145 4.448 1.00 0.44 H new ATOM 1095 N PRO B 7 11.520 1.996 -0.398 1.00 0.31 N ATOM 1096 CA PRO B 7 12.165 3.110 -1.107 1.00 0.38 C ATOM 1097 C PRO B 7 11.779 4.466 -0.517 1.00 0.30 C ATOM 1098 O PRO B 7 10.615 4.696 -0.184 1.00 0.32 O ATOM 1099 CB PRO B 7 11.646 2.983 -2.548 1.00 0.54 C ATOM 1100 CG PRO B 7 10.450 2.098 -2.458 1.00 0.61 C ATOM 1101 CD PRO B 7 10.714 1.171 -1.310 1.00 0.47 C ATOM 0 HA PRO B 7 13.251 3.061 -1.034 1.00 0.38 H new ATOM 0 HB2 PRO B 7 11.384 3.958 -2.959 1.00 0.54 H new ATOM 0 HB3 PRO B 7 12.404 2.554 -3.203 1.00 0.54 H new ATOM 0 HG2 PRO B 7 9.544 2.681 -2.290 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.304 1.542 -3.384 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.789 0.836 -0.841 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.252 0.278 -1.628 1.00 0.47 H new