USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 697 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 94 ASN :FLIP amide:sc= -0.894 F(o=-6.3,f=-2.1) USER MOD Set 1.2: A 97 THR OG1 : rot -170:sc= -1.17 USER MOD Set 2.1: A 24 SER OG : rot -127:sc= 1.9 USER MOD Set 2.2: A 28 TYR OH : rot 179:sc= 1.24 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.57! C(o=3.9!,f=-2.8!) USER MOD Set 2.4: A 83 TYR OH : rot 30:sc= 1.22 USER MOD Set 2.5: A 89 TYR OH : rot 175:sc= -0.0637 USER MOD Set 2.6: A 92 THR OG1 : rot -87:sc= 2.22 USER MOD Set 3.1: A 29 ASN : amide:sc= -16.7! C(o=-20!,f=-21!) USER MOD Set 3.2: A 72 ASN : amide:sc= -3.68! C(o=-20!,f=-22!) USER MOD Set 4.1: A 9 ASN : amide:sc= -0.365 K(o=0.83,f=-5.3!) USER MOD Set 4.2: A 66 TYR OH : rot 21:sc= 1.2 USER MOD Single : A 10 MET CE :methyl -173:sc= -0.0107 (180deg=-0.118) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.466 X(o=-0.47,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.039) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN :FLIP amide:sc= -0.395 F(o=-5.2!,f=-0.39) USER MOD Single : A 38 ASN : amide:sc= 0.761 K(o=0.76,f=-4.3!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00259 USER MOD Single : A 50 GLN :FLIP amide:sc=-0.00377 F(o=-1.5,f=-0.0038) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -77:sc= -0.198 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0.556 K(o=0.56,f=0) USER MOD Single : A 75 ASN :FLIP amide:sc= -0.722 F(o=-1.6,f=-0.72) USER MOD Single : A 77 ASN : amide:sc= -0.165 K(o=-0.17,f=-3.6!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 33:sc= -0.282! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 THR OG1 : rot 180:sc= 0 USER MOD Single : A 95 CYS SG : rot -154:sc= -4! USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 99 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N VAL A 8 -9.147 6.693 -0.203 1.00 0.30 N ATOM 107 CA VAL A 8 -7.735 6.552 0.148 1.00 0.24 C ATOM 108 C VAL A 8 -7.522 6.351 1.651 1.00 0.19 C ATOM 109 O VAL A 8 -7.294 7.304 2.399 1.00 0.28 O ATOM 110 CB VAL A 8 -6.903 7.759 -0.314 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.428 7.525 -0.033 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.139 8.053 -1.789 1.00 0.45 C ATOM 0 HA VAL A 8 -7.395 5.659 -0.377 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.224 8.633 0.252 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -4.853 8.389 -0.366 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.280 7.381 1.037 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.092 6.637 -0.568 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.538 8.911 -2.090 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -6.854 7.185 -2.383 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.194 8.274 -1.952 1.00 0.45 H new ATOM 122 N ASN A 9 -7.592 5.110 2.083 1.00 0.15 N ATOM 123 CA ASN A 9 -7.411 4.772 3.483 1.00 0.22 C ATOM 124 C ASN A 9 -6.863 3.353 3.602 1.00 0.16 C ATOM 125 O ASN A 9 -6.545 2.732 2.589 1.00 0.15 O ATOM 126 CB ASN A 9 -8.739 4.926 4.229 1.00 0.41 C ATOM 127 CG ASN A 9 -9.819 4.001 3.742 1.00 0.42 C ATOM 128 OD1 ASN A 9 -10.018 2.925 4.289 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.523 4.406 2.712 1.00 0.96 N ATOM 0 H ASN A 9 -7.775 4.309 1.479 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.690 5.451 3.938 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.571 4.747 5.291 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -9.083 5.955 4.130 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.267 3.816 2.340 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -10.326 5.310 2.284 1.00 0.96 H new ATOM 136 N MET A 10 -6.728 2.857 4.825 1.00 0.15 N ATOM 137 CA MET A 10 -6.133 1.540 5.062 1.00 0.12 C ATOM 138 C MET A 10 -7.189 0.449 5.185 1.00 0.08 C ATOM 139 O MET A 10 -6.878 -0.735 5.238 1.00 0.09 O ATOM 140 CB MET A 10 -5.237 1.577 6.296 1.00 0.18 C ATOM 141 CG MET A 10 -3.975 2.393 6.096 1.00 0.39 C ATOM 142 SD MET A 10 -4.273 4.162 5.951 1.00 0.89 S ATOM 143 CE MET A 10 -2.672 4.684 5.357 1.00 0.24 C ATOM 0 H MET A 10 -7.022 3.344 5.672 1.00 0.15 H new ATOM 0 HA MET A 10 -5.522 1.293 4.194 1.00 0.12 H new ATOM 0 HB2 MET A 10 -5.800 1.990 7.133 1.00 0.18 H new ATOM 0 HB3 MET A 10 -4.963 0.558 6.568 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.301 2.215 6.934 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.466 2.044 5.197 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.632 5.773 5.328 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.896 4.310 6.025 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.509 4.288 4.355 1.00 0.24 H new ATOM 153 N GLY A 11 -8.417 0.907 5.216 1.00 0.10 N ATOM 154 CA GLY A 11 -9.637 0.099 5.156 1.00 0.10 C ATOM 155 C GLY A 11 -9.878 -0.858 6.307 1.00 0.08 C ATOM 156 O GLY A 11 -11.021 -1.012 6.747 1.00 0.10 O ATOM 0 H GLY A 11 -8.616 1.905 5.287 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.490 0.775 5.091 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.617 -0.479 4.232 1.00 0.10 H new ATOM 160 N LEU A 12 -8.838 -1.461 6.829 1.00 0.07 N ATOM 161 CA LEU A 12 -8.933 -2.215 8.046 1.00 0.07 C ATOM 162 C LEU A 12 -7.979 -1.647 9.066 1.00 0.08 C ATOM 163 O LEU A 12 -7.170 -0.767 8.764 1.00 0.09 O ATOM 164 CB LEU A 12 -8.658 -3.694 7.813 1.00 0.08 C ATOM 165 CG LEU A 12 -9.564 -4.403 6.800 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.212 -5.871 6.734 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.038 -4.244 7.126 1.00 0.11 C ATOM 0 H LEU A 12 -7.904 -1.440 6.419 1.00 0.07 H new ATOM 0 HA LEU A 12 -9.953 -2.135 8.422 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.625 -3.802 7.482 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.742 -4.212 8.768 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.393 -3.933 5.832 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.860 -6.368 6.012 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.172 -5.982 6.426 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.349 -6.323 7.716 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.635 -4.765 6.377 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.241 -4.667 8.110 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.299 -3.186 7.125 1.00 0.11 H new ATOM 179 N SER A 13 -8.085 -2.142 10.266 1.00 0.10 N ATOM 180 CA SER A 13 -7.214 -1.763 11.331 1.00 0.12 C ATOM 181 C SER A 13 -6.133 -2.816 11.527 1.00 0.13 C ATOM 182 O SER A 13 -6.420 -3.954 11.899 1.00 0.16 O ATOM 183 CB SER A 13 -8.066 -1.596 12.568 1.00 0.15 C ATOM 184 OG SER A 13 -8.777 -0.369 12.534 1.00 1.20 O ATOM 0 H SER A 13 -8.790 -2.830 10.531 1.00 0.10 H new ATOM 0 HA SER A 13 -6.702 -0.827 11.109 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.769 -2.426 12.644 1.00 0.15 H new ATOM 0 HB3 SER A 13 -7.435 -1.630 13.456 1.00 0.15 H new ATOM 0 HG SER A 13 -9.322 -0.284 13.344 1.00 1.20 H new ATOM 190 N SER A 14 -4.888 -2.431 11.266 1.00 0.13 N ATOM 191 CA SER A 14 -3.751 -3.330 11.409 1.00 0.14 C ATOM 192 C SER A 14 -3.360 -3.480 12.881 1.00 0.17 C ATOM 193 O SER A 14 -2.229 -3.840 13.208 1.00 0.19 O ATOM 194 CB SER A 14 -2.566 -2.807 10.592 1.00 0.16 C ATOM 195 OG SER A 14 -2.198 -1.502 11.005 1.00 0.20 O ATOM 0 H SER A 14 -4.641 -1.493 10.951 1.00 0.13 H new ATOM 0 HA SER A 14 -4.035 -4.313 11.032 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.717 -3.481 10.705 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.826 -2.797 9.534 1.00 0.16 H new ATOM 0 HG SER A 14 -1.438 -1.191 10.469 1.00 0.20 H new ATOM 201 N ALA A 15 -4.305 -3.194 13.757 1.00 0.21 N ATOM 202 CA ALA A 15 -4.104 -3.340 15.182 1.00 0.26 C ATOM 203 C ALA A 15 -4.422 -4.766 15.611 1.00 0.28 C ATOM 204 O ALA A 15 -5.570 -5.203 15.534 1.00 0.35 O ATOM 205 CB ALA A 15 -4.973 -2.341 15.926 1.00 0.32 C ATOM 0 H ALA A 15 -5.232 -2.855 13.499 1.00 0.21 H new ATOM 0 HA ALA A 15 -3.061 -3.138 15.424 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.819 -2.453 16.999 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.703 -1.329 15.625 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -6.021 -2.523 15.689 1.00 0.32 H new ATOM 211 N GLY A 16 -3.396 -5.498 16.020 1.00 0.27 N ATOM 212 CA GLY A 16 -3.584 -6.872 16.453 1.00 0.31 C ATOM 213 C GLY A 16 -3.423 -7.858 15.314 1.00 0.26 C ATOM 214 O GLY A 16 -3.391 -9.069 15.526 1.00 0.31 O ATOM 0 H GLY A 16 -2.433 -5.166 16.061 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.865 -7.105 17.238 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.577 -6.981 16.888 1.00 0.31 H new ATOM 218 N VAL A 17 -3.318 -7.332 14.104 1.00 0.19 N ATOM 219 CA VAL A 17 -3.199 -8.146 12.913 1.00 0.15 C ATOM 220 C VAL A 17 -1.812 -8.725 12.773 1.00 0.15 C ATOM 221 O VAL A 17 -0.819 -8.144 13.223 1.00 0.18 O ATOM 222 CB VAL A 17 -3.534 -7.323 11.653 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.462 -6.293 11.380 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.698 -8.225 10.458 1.00 0.11 C ATOM 0 H VAL A 17 -3.313 -6.328 13.924 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.911 -8.965 13.013 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.475 -6.804 11.833 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.722 -5.726 10.486 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.384 -5.615 12.230 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.506 -6.794 11.227 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.934 -7.625 9.579 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.771 -8.772 10.286 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.507 -8.931 10.643 1.00 0.11 H new ATOM 234 N ALA A 18 -1.755 -9.883 12.155 1.00 0.14 N ATOM 235 CA ALA A 18 -0.496 -10.503 11.861 1.00 0.14 C ATOM 236 C ALA A 18 -0.036 -10.105 10.472 1.00 0.13 C ATOM 237 O ALA A 18 -0.060 -10.892 9.526 1.00 0.13 O ATOM 238 CB ALA A 18 -0.622 -12.004 11.993 1.00 0.16 C ATOM 0 H ALA A 18 -2.572 -10.411 11.848 1.00 0.14 H new ATOM 0 HA ALA A 18 0.256 -10.163 12.573 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.337 -12.471 11.769 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.919 -12.256 13.011 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.375 -12.369 11.295 1.00 0.16 H new ATOM 244 N VAL A 19 0.425 -8.877 10.383 1.00 0.12 N ATOM 245 CA VAL A 19 0.826 -8.293 9.113 1.00 0.11 C ATOM 246 C VAL A 19 2.274 -8.604 8.780 1.00 0.11 C ATOM 247 O VAL A 19 3.154 -8.536 9.640 1.00 0.12 O ATOM 248 CB VAL A 19 0.567 -6.768 9.095 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.829 -6.170 10.455 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.413 -6.070 8.045 1.00 0.11 C ATOM 0 H VAL A 19 0.534 -8.254 11.183 1.00 0.12 H new ATOM 0 HA VAL A 19 0.210 -8.750 8.339 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.481 -6.617 8.836 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.642 -5.097 10.423 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.169 -6.632 11.189 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.867 -6.349 10.737 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.204 -5.000 8.062 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.469 -6.237 8.258 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.174 -6.471 7.060 1.00 0.11 H new ATOM 260 N GLN A 20 2.511 -8.967 7.525 1.00 0.09 N ATOM 261 CA GLN A 20 3.845 -9.294 7.095 1.00 0.10 C ATOM 262 C GLN A 20 4.589 -8.044 6.665 1.00 0.10 C ATOM 263 O GLN A 20 4.441 -7.576 5.541 1.00 0.11 O ATOM 264 CB GLN A 20 3.799 -10.288 5.942 1.00 0.11 C ATOM 265 CG GLN A 20 3.023 -11.552 6.253 1.00 0.13 C ATOM 266 CD GLN A 20 3.356 -12.683 5.310 1.00 0.24 C ATOM 267 OE1 GLN A 20 4.292 -13.447 5.544 1.00 0.66 O ATOM 268 NE2 GLN A 20 2.591 -12.802 4.241 1.00 0.48 N ATOM 0 H GLN A 20 1.797 -9.039 6.800 1.00 0.09 H new ATOM 0 HA GLN A 20 4.373 -9.745 7.935 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.352 -9.803 5.074 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.819 -10.558 5.666 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.235 -11.862 7.276 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.955 -11.341 6.199 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.825 -12.146 4.086 1.00 0.48 H new ATOM 0 HE22 GLN A 20 2.765 -13.550 3.570 1.00 0.48 H new ATOM 277 N ARG A 21 5.445 -7.551 7.537 1.00 0.10 N ATOM 278 CA ARG A 21 6.217 -6.361 7.249 1.00 0.12 C ATOM 279 C ARG A 21 7.538 -6.720 6.592 1.00 0.14 C ATOM 280 O ARG A 21 8.064 -5.967 5.775 1.00 0.16 O ATOM 281 CB ARG A 21 6.466 -5.616 8.545 1.00 0.13 C ATOM 282 CG ARG A 21 5.230 -5.524 9.413 1.00 0.16 C ATOM 283 CD ARG A 21 4.724 -4.099 9.481 1.00 0.33 C ATOM 284 NE ARG A 21 3.626 -3.933 10.431 1.00 0.40 N ATOM 285 CZ ARG A 21 2.763 -2.916 10.403 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.782 -2.046 9.400 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.861 -2.788 11.365 1.00 0.62 N ATOM 0 H ARG A 21 5.623 -7.959 8.455 1.00 0.10 H new ATOM 0 HA ARG A 21 5.659 -5.730 6.557 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.259 -6.117 9.101 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.822 -4.611 8.319 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.451 -6.172 9.013 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.458 -5.882 10.417 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.545 -3.440 9.763 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.392 -3.789 8.490 1.00 0.33 H new ATOM 0 HE ARG A 21 3.513 -4.638 11.160 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.459 -2.153 8.645 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.119 -1.271 9.385 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.827 -3.467 12.126 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.201 -2.011 11.345 1.00 0.62 H new ATOM 301 N SER A 22 8.062 -7.886 6.943 1.00 0.18 N ATOM 302 CA SER A 22 9.328 -8.352 6.403 1.00 0.21 C ATOM 303 C SER A 22 9.187 -8.734 4.934 1.00 0.19 C ATOM 304 O SER A 22 10.175 -8.895 4.221 1.00 0.28 O ATOM 305 CB SER A 22 9.822 -9.546 7.203 1.00 0.28 C ATOM 306 OG SER A 22 9.948 -9.222 8.579 1.00 0.89 O ATOM 0 H SER A 22 7.625 -8.529 7.604 1.00 0.18 H new ATOM 0 HA SER A 22 10.052 -7.541 6.477 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.129 -10.379 7.084 1.00 0.28 H new ATOM 0 HB3 SER A 22 10.786 -9.875 6.814 1.00 0.28 H new ATOM 0 HG SER A 22 10.266 -10.007 9.072 1.00 0.89 H new ATOM 312 N ALA A 23 7.947 -8.855 4.489 1.00 0.14 N ATOM 313 CA ALA A 23 7.655 -9.245 3.120 1.00 0.14 C ATOM 314 C ALA A 23 7.542 -8.022 2.216 1.00 0.13 C ATOM 315 O ALA A 23 7.240 -8.138 1.031 1.00 0.17 O ATOM 316 CB ALA A 23 6.375 -10.063 3.090 1.00 0.17 C ATOM 0 H ALA A 23 7.120 -8.687 5.062 1.00 0.14 H new ATOM 0 HA ALA A 23 8.476 -9.855 2.742 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.155 -10.356 2.064 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.499 -10.955 3.704 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.552 -9.465 3.481 1.00 0.17 H new ATOM 322 N SER A 24 7.796 -6.853 2.785 1.00 0.14 N ATOM 323 CA SER A 24 7.680 -5.601 2.053 1.00 0.15 C ATOM 324 C SER A 24 8.781 -5.464 1.005 1.00 0.15 C ATOM 325 O SER A 24 9.871 -6.026 1.136 1.00 0.26 O ATOM 326 CB SER A 24 7.713 -4.421 3.027 1.00 0.17 C ATOM 327 OG SER A 24 7.713 -3.178 2.347 1.00 0.21 O ATOM 0 H SER A 24 8.085 -6.746 3.757 1.00 0.14 H new ATOM 0 HA SER A 24 6.725 -5.601 1.527 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.849 -4.473 3.690 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.601 -4.492 3.654 1.00 0.17 H new ATOM 0 HG SER A 24 8.458 -2.629 2.669 1.00 0.21 H new ATOM 333 N ARG A 25 8.463 -4.730 -0.050 1.00 0.12 N ATOM 334 CA ARG A 25 9.380 -4.494 -1.147 1.00 0.12 C ATOM 335 C ARG A 25 10.163 -3.209 -0.950 1.00 0.13 C ATOM 336 O ARG A 25 11.223 -3.013 -1.546 1.00 0.18 O ATOM 337 CB ARG A 25 8.591 -4.411 -2.441 1.00 0.17 C ATOM 338 CG ARG A 25 8.104 -5.753 -2.946 1.00 0.27 C ATOM 339 CD ARG A 25 9.262 -6.680 -3.250 1.00 0.41 C ATOM 340 NE ARG A 25 9.703 -7.424 -2.068 1.00 1.10 N ATOM 341 CZ ARG A 25 10.356 -8.584 -2.120 1.00 1.31 C ATOM 342 NH1 ARG A 25 10.663 -9.128 -3.291 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 10.704 -9.199 -0.999 1.00 2.10 N ATOM 0 H ARG A 25 7.555 -4.280 -0.167 1.00 0.12 H new ATOM 0 HA ARG A 25 10.091 -5.319 -1.185 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.733 -3.756 -2.291 1.00 0.17 H new ATOM 0 HB3 ARG A 25 9.214 -3.949 -3.207 1.00 0.17 H new ATOM 0 HG2 ARG A 25 7.455 -6.211 -2.200 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.504 -5.610 -3.845 1.00 0.27 H new ATOM 0 HD2 ARG A 25 8.967 -7.382 -4.030 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.096 -6.099 -3.643 1.00 0.41 H new ATOM 0 HE ARG A 25 9.498 -7.030 -1.150 1.00 1.10 H new ATOM 0 HH11 ARG A 25 10.399 -8.658 -4.157 1.00 1.30 H new ATOM 0 HH12 ARG A 25 11.163 -10.016 -3.325 1.00 1.30 H new ATOM 0 HH21 ARG A 25 10.472 -8.784 -0.097 1.00 2.10 H new ATOM 0 HH22 ARG A 25 11.204 -10.087 -1.039 1.00 2.10 H new ATOM 357 N VAL A 26 9.629 -2.337 -0.117 1.00 0.12 N ATOM 358 CA VAL A 26 10.214 -1.027 0.095 1.00 0.12 C ATOM 359 C VAL A 26 10.419 -0.814 1.593 1.00 0.13 C ATOM 360 O VAL A 26 9.712 -1.414 2.404 1.00 0.13 O ATOM 361 CB VAL A 26 9.307 0.077 -0.504 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.945 1.445 -0.358 1.00 0.11 C ATOM 363 CG2 VAL A 26 9.006 -0.211 -1.973 1.00 0.12 C ATOM 0 H VAL A 26 8.785 -2.514 0.428 1.00 0.12 H new ATOM 0 HA VAL A 26 11.178 -0.969 -0.411 1.00 0.12 H new ATOM 0 HB VAL A 26 8.369 0.076 0.051 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.287 2.201 -0.787 1.00 0.11 H new ATOM 0 HG12 VAL A 26 10.106 1.661 0.698 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.902 1.458 -0.880 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.368 0.576 -2.375 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.939 -0.244 -2.536 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.496 -1.171 -2.059 1.00 0.12 H new ATOM 373 N ALA A 27 11.398 0.006 1.962 1.00 0.13 N ATOM 374 CA ALA A 27 11.772 0.151 3.362 1.00 0.13 C ATOM 375 C ALA A 27 10.722 0.877 4.189 1.00 0.12 C ATOM 376 O ALA A 27 10.237 1.935 3.833 1.00 0.11 O ATOM 377 CB ALA A 27 13.101 0.858 3.505 1.00 0.14 C ATOM 0 H ALA A 27 11.943 0.576 1.315 1.00 0.13 H new ATOM 0 HA ALA A 27 11.854 -0.864 3.750 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.352 0.951 4.562 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.875 0.283 2.997 1.00 0.14 H new ATOM 0 HB3 ALA A 27 13.035 1.851 3.059 1.00 0.14 H new ATOM 383 N TYR A 28 10.448 0.287 5.321 1.00 0.13 N ATOM 384 CA TYR A 28 9.517 0.755 6.325 1.00 0.13 C ATOM 385 C TYR A 28 9.984 2.003 7.057 1.00 0.13 C ATOM 386 O TYR A 28 9.932 2.041 8.284 1.00 0.16 O ATOM 387 CB TYR A 28 9.193 -0.355 7.303 1.00 0.15 C ATOM 388 CG TYR A 28 7.773 -0.844 7.171 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.729 -0.146 7.764 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.472 -1.987 6.445 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.425 -0.573 7.639 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.168 -2.421 6.317 1.00 0.14 C ATOM 393 CZ TYR A 28 5.150 -1.708 6.916 1.00 0.14 C ATOM 394 OH TYR A 28 3.850 -2.136 6.797 1.00 0.16 O ATOM 0 H TYR A 28 10.895 -0.590 5.588 1.00 0.13 H new ATOM 0 HA TYR A 28 8.611 1.045 5.792 1.00 0.13 H new ATOM 0 HB2 TYR A 28 9.877 -1.188 7.142 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.358 0.001 8.320 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.943 0.747 8.333 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.268 -2.544 5.974 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.624 -0.019 8.106 1.00 0.14 H new ATOM 0 HE2 TYR A 28 5.946 -3.314 5.751 1.00 0.14 H new ATOM 0 HH TYR A 28 3.821 -2.943 6.241 1.00 0.16 H new ATOM 404 N ASN A 29 10.477 3.004 6.334 1.00 0.13 N ATOM 405 CA ASN A 29 11.313 4.037 6.944 1.00 0.15 C ATOM 406 C ASN A 29 10.492 4.909 7.891 1.00 0.15 C ATOM 407 O ASN A 29 9.851 5.875 7.509 1.00 0.14 O ATOM 408 CB ASN A 29 11.980 4.934 5.866 1.00 0.15 C ATOM 409 CG ASN A 29 11.041 5.546 4.830 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.487 6.042 3.798 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.748 5.525 5.082 1.00 0.12 N ATOM 0 H ASN A 29 10.315 3.123 5.334 1.00 0.13 H new ATOM 0 HA ASN A 29 12.095 3.529 7.509 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.508 5.743 6.371 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.730 4.341 5.342 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.091 5.927 4.413 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.404 5.107 5.946 1.00 0.12 H new ATOM 418 N GLN A 30 10.539 4.545 9.159 1.00 0.18 N ATOM 419 CA GLN A 30 9.708 5.162 10.178 1.00 0.19 C ATOM 420 C GLN A 30 9.930 6.671 10.238 1.00 0.21 C ATOM 421 O GLN A 30 9.087 7.410 10.732 1.00 0.24 O ATOM 422 CB GLN A 30 9.997 4.520 11.530 1.00 0.23 C ATOM 423 CG GLN A 30 8.977 4.860 12.597 1.00 0.26 C ATOM 424 CD GLN A 30 7.628 4.262 12.348 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.378 3.091 12.624 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.733 5.098 11.911 1.00 0.29 N ATOM 0 H GLN A 30 11.155 3.813 9.513 1.00 0.18 H new ATOM 0 HA GLN A 30 8.662 4.998 9.919 1.00 0.19 H new ATOM 0 HB2 GLN A 30 10.034 3.438 11.408 1.00 0.23 H new ATOM 0 HB3 GLN A 30 10.983 4.837 11.869 1.00 0.23 H new ATOM 0 HG2 GLN A 30 9.345 4.515 13.563 1.00 0.26 H new ATOM 0 HG3 GLN A 30 8.879 5.944 12.662 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.995 6.060 11.697 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.769 4.792 11.782 1.00 0.29 H new ATOM 435 N SER A 31 11.047 7.121 9.693 1.00 0.20 N ATOM 436 CA SER A 31 11.353 8.537 9.643 1.00 0.21 C ATOM 437 C SER A 31 10.524 9.222 8.558 1.00 0.21 C ATOM 438 O SER A 31 10.042 10.333 8.760 1.00 0.30 O ATOM 439 CB SER A 31 12.850 8.754 9.399 1.00 0.23 C ATOM 440 OG SER A 31 13.222 10.105 9.629 1.00 1.11 O ATOM 0 H SER A 31 11.760 6.521 9.277 1.00 0.20 H new ATOM 0 HA SER A 31 11.096 8.982 10.604 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.426 8.100 10.054 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.097 8.476 8.374 1.00 0.23 H new ATOM 0 HG SER A 31 14.183 10.212 9.467 1.00 1.11 H new ATOM 446 N ALA A 32 10.328 8.545 7.421 1.00 0.15 N ATOM 447 CA ALA A 32 9.490 9.085 6.353 1.00 0.14 C ATOM 448 C ALA A 32 8.047 8.777 6.674 1.00 0.14 C ATOM 449 O ALA A 32 7.137 9.514 6.305 1.00 0.15 O ATOM 450 CB ALA A 32 9.857 8.517 4.983 1.00 0.12 C ATOM 0 H ALA A 32 10.735 7.631 7.221 1.00 0.15 H new ATOM 0 HA ALA A 32 9.652 10.162 6.300 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.206 8.949 4.223 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.894 8.762 4.754 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.733 7.434 4.993 1.00 0.12 H new ATOM 456 N ILE A 33 7.862 7.685 7.397 1.00 0.14 N ATOM 457 CA ILE A 33 6.550 7.268 7.840 1.00 0.16 C ATOM 458 C ILE A 33 5.989 8.283 8.816 1.00 0.19 C ATOM 459 O ILE A 33 4.824 8.667 8.748 1.00 0.22 O ATOM 460 CB ILE A 33 6.610 5.901 8.526 1.00 0.16 C ATOM 461 CG1 ILE A 33 7.011 4.818 7.530 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.284 5.581 9.172 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.190 3.453 8.162 1.00 0.15 C ATOM 0 H ILE A 33 8.618 7.066 7.691 1.00 0.14 H new ATOM 0 HA ILE A 33 5.907 7.196 6.963 1.00 0.16 H new ATOM 0 HB ILE A 33 7.370 5.935 9.307 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.251 4.752 6.751 1.00 0.14 H new ATOM 0 HG13 ILE A 33 7.942 5.109 7.044 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.341 4.606 9.656 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.048 6.342 9.916 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.504 5.563 8.411 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.475 2.732 7.396 1.00 0.15 H new ATOM 0 HD12 ILE A 33 7.970 3.503 8.921 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.254 3.140 8.624 1.00 0.15 H new ATOM 475 N ASP A 34 6.847 8.721 9.721 1.00 0.20 N ATOM 476 CA ASP A 34 6.483 9.713 10.707 1.00 0.24 C ATOM 477 C ASP A 34 6.521 11.085 10.064 1.00 0.25 C ATOM 478 O ASP A 34 5.990 12.063 10.581 1.00 0.29 O ATOM 479 CB ASP A 34 7.441 9.635 11.893 1.00 0.26 C ATOM 480 CG ASP A 34 7.221 10.731 12.920 1.00 0.78 C ATOM 481 OD1 ASP A 34 6.305 10.588 13.758 1.00 1.54 O ATOM 482 OD2 ASP A 34 7.955 11.742 12.888 1.00 1.41 O1- ATOM 0 H ASP A 34 7.812 8.398 9.790 1.00 0.20 H new ATOM 0 HA ASP A 34 5.474 9.526 11.075 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.329 8.665 12.378 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.466 9.691 11.527 1.00 0.26 H new ATOM 487 N ASP A 35 7.133 11.116 8.892 1.00 0.22 N ATOM 488 CA ASP A 35 7.197 12.304 8.058 1.00 0.24 C ATOM 489 C ASP A 35 5.907 12.411 7.255 1.00 0.24 C ATOM 490 O ASP A 35 5.846 13.072 6.223 1.00 0.25 O ATOM 491 CB ASP A 35 8.411 12.261 7.137 1.00 0.23 C ATOM 492 CG ASP A 35 8.791 13.626 6.602 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.435 13.932 5.447 1.00 0.49 O ATOM 494 OD2 ASP A 35 9.426 14.407 7.330 1.00 0.48 O1- ATOM 0 H ASP A 35 7.605 10.307 8.488 1.00 0.22 H new ATOM 0 HA ASP A 35 7.304 13.185 8.691 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.258 11.840 7.679 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.204 11.593 6.301 1.00 0.23 H new ATOM 499 N SER A 36 4.913 11.652 7.717 1.00 0.25 N ATOM 500 CA SER A 36 3.579 11.549 7.130 1.00 0.27 C ATOM 501 C SER A 36 2.981 12.886 6.680 1.00 0.30 C ATOM 502 O SER A 36 1.984 12.906 5.959 1.00 0.37 O ATOM 503 CB SER A 36 2.661 10.892 8.157 1.00 0.35 C ATOM 504 OG SER A 36 2.748 11.553 9.410 1.00 1.47 O ATOM 0 H SER A 36 5.021 11.068 8.546 1.00 0.25 H new ATOM 0 HA SER A 36 3.671 10.953 6.222 1.00 0.27 H new ATOM 0 HB2 SER A 36 1.632 10.917 7.799 1.00 0.35 H new ATOM 0 HB3 SER A 36 2.933 9.843 8.275 1.00 0.35 H new ATOM 0 HG SER A 36 2.150 11.116 10.052 1.00 1.47 H new ATOM 510 N ASN A 37 3.567 13.993 7.105 1.00 0.29 N ATOM 511 CA ASN A 37 3.126 15.300 6.651 1.00 0.31 C ATOM 512 C ASN A 37 3.440 15.510 5.174 1.00 0.30 C ATOM 513 O ASN A 37 2.899 16.417 4.542 1.00 0.34 O ATOM 514 CB ASN A 37 3.740 16.426 7.502 1.00 0.34 C ATOM 515 CG ASN A 37 5.266 16.387 7.621 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.971 15.999 6.566 1.00 0.97 O flip ATOM 517 ND2 ASN A 37 5.812 16.733 8.670 1.00 0.30 N flip ATOM 0 H ASN A 37 4.347 14.012 7.762 1.00 0.29 H new ATOM 0 HA ASN A 37 2.044 15.337 6.774 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.448 17.385 7.074 1.00 0.34 H new ATOM 0 HB3 ASN A 37 3.311 16.380 8.503 1.00 0.34 H new ATOM 0 HD21 ASN A 37 5.247 17.027 9.466 1.00 0.30 H new ATOM 0 HD22 ASN A 37 6.829 16.725 8.742 1.00 0.30 H new ATOM 524 N ASN A 38 4.321 14.675 4.632 1.00 0.26 N ATOM 525 CA ASN A 38 4.691 14.741 3.244 1.00 0.28 C ATOM 526 C ASN A 38 3.500 14.537 2.337 1.00 0.36 C ATOM 527 O ASN A 38 2.614 13.731 2.624 1.00 0.82 O ATOM 528 CB ASN A 38 5.700 13.654 2.941 1.00 0.21 C ATOM 529 CG ASN A 38 6.890 14.202 2.219 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.894 14.338 0.999 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.910 14.505 2.976 1.00 0.25 N ATOM 0 H ASN A 38 4.793 13.936 5.154 1.00 0.26 H new ATOM 0 HA ASN A 38 5.109 15.731 3.062 1.00 0.28 H new ATOM 0 HB2 ASN A 38 6.021 13.184 3.870 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.231 12.878 2.336 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.764 14.875 2.558 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.853 14.372 3.986 1.00 0.25 H new ATOM 538 N SER A 39 3.494 15.248 1.227 1.00 0.29 N ATOM 539 CA SER A 39 2.544 14.964 0.181 1.00 0.31 C ATOM 540 C SER A 39 3.008 13.727 -0.569 1.00 0.21 C ATOM 541 O SER A 39 2.339 13.268 -1.494 1.00 0.21 O ATOM 542 CB SER A 39 2.417 16.134 -0.779 1.00 0.43 C ATOM 543 OG SER A 39 2.565 17.374 -0.101 1.00 1.39 O ATOM 0 H SER A 39 4.132 16.019 1.031 1.00 0.29 H new ATOM 0 HA SER A 39 1.564 14.794 0.626 1.00 0.31 H new ATOM 0 HB2 SER A 39 3.173 16.051 -1.560 1.00 0.43 H new ATOM 0 HB3 SER A 39 1.445 16.100 -1.272 1.00 0.43 H new ATOM 0 HG SER A 39 2.481 18.110 -0.743 1.00 1.39 H new ATOM 549 N ALA A 40 4.165 13.179 -0.155 1.00 0.15 N ATOM 550 CA ALA A 40 4.657 11.931 -0.700 1.00 0.12 C ATOM 551 C ALA A 40 3.691 10.820 -0.364 1.00 0.11 C ATOM 552 O ALA A 40 3.716 9.762 -0.957 1.00 0.14 O ATOM 553 CB ALA A 40 6.036 11.604 -0.157 1.00 0.10 C ATOM 0 H ALA A 40 4.767 13.593 0.557 1.00 0.15 H new ATOM 0 HA ALA A 40 4.737 12.032 -1.782 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.381 10.662 -0.583 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.731 12.400 -0.426 1.00 0.10 H new ATOM 0 HB3 ALA A 40 5.988 11.515 0.928 1.00 0.10 H new ATOM 559 N TRP A 41 2.835 11.088 0.602 1.00 0.10 N ATOM 560 CA TRP A 41 1.884 10.110 1.070 1.00 0.10 C ATOM 561 C TRP A 41 0.519 10.297 0.420 1.00 0.12 C ATOM 562 O TRP A 41 -0.348 9.425 0.519 1.00 0.15 O ATOM 563 CB TRP A 41 1.763 10.219 2.576 1.00 0.10 C ATOM 564 CG TRP A 41 3.039 9.901 3.289 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.807 10.768 4.007 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.713 8.637 3.333 1.00 0.09 C ATOM 567 NE1 TRP A 41 4.895 10.117 4.520 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.862 8.809 4.119 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.454 7.373 2.794 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.748 7.768 4.381 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.335 6.344 3.054 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.469 6.547 3.845 1.00 0.12 C ATOM 0 H TRP A 41 2.782 11.987 1.080 1.00 0.10 H new ATOM 0 HA TRP A 41 2.243 9.119 0.794 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.449 11.229 2.838 1.00 0.10 H new ATOM 0 HB3 TRP A 41 0.981 9.543 2.922 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.588 11.816 4.150 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.615 10.538 5.107 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.579 7.205 2.184 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.627 7.923 4.989 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.145 5.365 2.639 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.137 5.720 4.035 1.00 0.12 H new ATOM 583 N ASP A 42 0.327 11.426 -0.240 1.00 0.11 N ATOM 584 CA ASP A 42 -0.931 11.699 -0.914 1.00 0.14 C ATOM 585 C ASP A 42 -0.898 11.099 -2.304 1.00 0.15 C ATOM 586 O ASP A 42 -0.207 11.588 -3.198 1.00 0.21 O ATOM 587 CB ASP A 42 -1.209 13.197 -0.990 1.00 0.21 C ATOM 588 CG ASP A 42 -2.555 13.489 -1.626 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.584 13.032 -1.092 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.587 14.189 -2.659 1.00 0.41 O1- ATOM 0 H ASP A 42 1.023 12.166 -0.324 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.737 11.244 -0.338 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.181 13.623 0.013 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.422 13.684 -1.566 1.00 0.21 H new ATOM 595 N PHE A 43 -1.646 10.013 -2.449 1.00 0.11 N ATOM 596 CA PHE A 43 -1.682 9.235 -3.680 1.00 0.10 C ATOM 597 C PHE A 43 -2.109 10.098 -4.879 1.00 0.12 C ATOM 598 O PHE A 43 -1.332 10.331 -5.805 1.00 0.14 O ATOM 599 CB PHE A 43 -2.724 8.118 -3.568 1.00 0.09 C ATOM 600 CG PHE A 43 -2.488 7.047 -2.556 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.257 7.403 -1.244 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.494 5.710 -2.891 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.044 6.452 -0.284 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.274 4.748 -1.931 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.052 5.008 -0.743 1.00 0.06 C ATOM 0 H PHE A 43 -2.248 9.645 -1.712 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.677 8.841 -3.829 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.687 8.579 -3.350 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.812 7.643 -4.545 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.244 8.448 -0.970 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.673 5.415 -3.914 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.878 6.717 0.750 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.297 3.711 -2.232 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.865 4.212 -0.038 1.00 0.06 H new ATOM 615 N ALA A 44 -3.355 10.587 -4.802 1.00 0.13 N ATOM 616 CA ALA A 44 -4.002 11.406 -5.843 1.00 0.16 C ATOM 617 C ALA A 44 -5.516 11.439 -5.610 1.00 0.18 C ATOM 618 O ALA A 44 -5.993 12.013 -4.633 1.00 0.24 O ATOM 619 CB ALA A 44 -3.735 10.879 -7.254 1.00 0.16 C ATOM 0 H ALA A 44 -3.957 10.421 -3.996 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.575 12.406 -5.770 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.234 11.519 -7.982 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.662 10.880 -7.446 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.118 9.862 -7.341 1.00 0.16 H new ATOM 625 N ASP A 45 -6.259 10.783 -6.504 1.00 0.17 N ATOM 626 CA ASP A 45 -7.714 10.684 -6.404 1.00 0.20 C ATOM 627 C ASP A 45 -8.170 9.315 -6.854 1.00 0.16 C ATOM 628 O ASP A 45 -7.941 8.923 -7.996 1.00 0.19 O ATOM 629 CB ASP A 45 -8.380 11.709 -7.292 1.00 0.26 C ATOM 630 CG ASP A 45 -9.897 11.684 -7.203 1.00 1.04 C ATOM 631 OD1 ASP A 45 -10.518 10.804 -7.833 1.00 1.82 O ATOM 632 OD2 ASP A 45 -10.477 12.535 -6.495 1.00 1.18 O1- ATOM 0 H ASP A 45 -5.868 10.306 -7.317 1.00 0.17 H new ATOM 0 HA ASP A 45 -7.990 10.858 -5.364 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -8.023 12.702 -7.020 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -8.080 11.534 -8.325 1.00 0.26 H new ATOM 637 N GLY A 46 -8.811 8.599 -5.956 1.00 0.17 N ATOM 638 CA GLY A 46 -9.272 7.246 -6.241 1.00 0.16 C ATOM 639 C GLY A 46 -8.165 6.345 -6.756 1.00 0.12 C ATOM 640 O GLY A 46 -8.417 5.283 -7.307 1.00 0.16 O ATOM 0 H GLY A 46 -9.029 8.928 -5.015 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.695 6.813 -5.335 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.073 7.288 -6.979 1.00 0.16 H new ATOM 644 N VAL A 47 -6.938 6.776 -6.539 1.00 0.08 N ATOM 645 CA VAL A 47 -5.758 6.096 -7.020 1.00 0.06 C ATOM 646 C VAL A 47 -5.539 4.844 -6.214 1.00 0.05 C ATOM 647 O VAL A 47 -5.232 3.787 -6.747 1.00 0.06 O ATOM 648 CB VAL A 47 -4.550 7.038 -6.911 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.744 7.957 -5.734 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.245 6.265 -6.808 1.00 0.09 C ATOM 0 H VAL A 47 -6.733 7.625 -6.013 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.886 5.815 -8.065 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.483 7.636 -7.820 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -3.889 8.628 -5.652 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.653 8.542 -5.875 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.831 7.367 -4.822 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.413 6.965 -6.733 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.267 5.630 -5.922 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.118 5.645 -7.695 1.00 0.09 H new ATOM 660 N LEU A 48 -5.748 4.967 -4.923 1.00 0.06 N ATOM 661 CA LEU A 48 -5.664 3.843 -4.038 1.00 0.06 C ATOM 662 C LEU A 48 -6.831 2.931 -4.278 1.00 0.08 C ATOM 663 O LEU A 48 -6.697 1.721 -4.346 1.00 0.09 O ATOM 664 CB LEU A 48 -5.676 4.353 -2.624 1.00 0.08 C ATOM 665 CG LEU A 48 -5.669 3.284 -1.543 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.678 2.183 -1.894 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.337 3.909 -0.205 1.00 0.10 C ATOM 0 H LEU A 48 -5.980 5.848 -4.465 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.746 3.282 -4.215 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.807 4.996 -2.481 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.560 4.976 -2.488 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.660 2.834 -1.477 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.684 1.425 -1.111 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.962 1.727 -2.843 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.678 2.608 -1.980 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.333 3.138 0.566 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.353 4.376 -0.256 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.085 4.663 0.040 1.00 0.10 H new ATOM 679 N GLU A 49 -7.960 3.558 -4.468 1.00 0.09 N ATOM 680 CA GLU A 49 -9.207 2.872 -4.701 1.00 0.12 C ATOM 681 C GLU A 49 -9.146 2.117 -6.012 1.00 0.12 C ATOM 682 O GLU A 49 -9.924 1.212 -6.261 1.00 0.15 O ATOM 683 CB GLU A 49 -10.298 3.919 -4.723 1.00 0.17 C ATOM 684 CG GLU A 49 -10.595 4.484 -3.355 1.00 0.30 C ATOM 685 CD GLU A 49 -12.064 4.407 -3.026 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.720 5.468 -3.000 1.00 1.32 O ATOM 687 OE2 GLU A 49 -12.563 3.294 -2.796 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.043 4.575 -4.466 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.407 2.142 -3.917 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -10.004 4.730 -5.390 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.207 3.481 -5.135 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -10.025 3.937 -2.604 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.266 5.522 -3.311 1.00 0.30 H new ATOM 694 N GLN A 50 -8.182 2.504 -6.817 1.00 0.10 N ATOM 695 CA GLN A 50 -7.896 1.875 -8.079 1.00 0.11 C ATOM 696 C GLN A 50 -7.139 0.608 -7.870 1.00 0.10 C ATOM 697 O GLN A 50 -7.527 -0.465 -8.316 1.00 0.12 O ATOM 698 CB GLN A 50 -7.025 2.791 -8.893 1.00 0.11 C ATOM 699 CG GLN A 50 -7.799 3.570 -9.924 1.00 0.14 C ATOM 700 CD GLN A 50 -7.893 2.823 -11.244 1.00 0.21 C ATOM 701 OE1 GLN A 50 -7.785 1.494 -11.197 1.00 0.37 O flip ATOM 702 NE2 GLN A 50 -8.020 3.435 -12.307 1.00 0.20 N flip ATOM 0 H GLN A 50 -7.562 3.285 -6.603 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.839 1.666 -8.584 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.515 3.486 -8.227 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.254 2.203 -9.392 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.802 3.772 -9.549 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.319 4.535 -10.086 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -8.100 4.452 -12.304 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -8.045 2.924 -13.190 1.00 0.20 H new ATOM 711 N ILE A 51 -6.036 0.780 -7.198 1.00 0.09 N ATOM 712 CA ILE A 51 -5.141 -0.294 -6.891 1.00 0.09 C ATOM 713 C ILE A 51 -5.863 -1.316 -6.056 1.00 0.11 C ATOM 714 O ILE A 51 -5.673 -2.514 -6.202 1.00 0.16 O ATOM 715 CB ILE A 51 -3.958 0.244 -6.101 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.422 1.495 -6.786 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.892 -0.824 -5.966 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.475 2.275 -5.923 1.00 0.06 C ATOM 0 H ILE A 51 -5.731 1.686 -6.843 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.789 -0.751 -7.816 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.276 0.516 -5.094 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.914 1.209 -7.707 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.258 2.135 -7.069 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -2.050 -0.428 -5.399 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.306 -1.688 -5.445 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.552 -1.126 -6.957 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.128 3.154 -6.466 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.987 2.589 -5.013 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.622 1.649 -5.662 1.00 0.06 H new ATOM 730 N LEU A 52 -6.713 -0.805 -5.192 1.00 0.09 N ATOM 731 CA LEU A 52 -7.530 -1.618 -4.326 1.00 0.10 C ATOM 732 C LEU A 52 -8.600 -2.325 -5.116 1.00 0.11 C ATOM 733 O LEU A 52 -8.852 -3.513 -4.920 1.00 0.13 O ATOM 734 CB LEU A 52 -8.162 -0.729 -3.280 1.00 0.10 C ATOM 735 CG LEU A 52 -7.212 -0.284 -2.196 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.850 0.815 -1.381 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.858 -1.470 -1.339 1.00 0.10 C ATOM 0 H LEU A 52 -6.856 0.198 -5.072 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.908 -2.374 -3.847 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.576 0.152 -3.770 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.996 -1.261 -2.822 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.296 0.114 -2.634 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.161 1.134 -0.599 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.081 1.661 -2.029 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.769 0.444 -0.926 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.171 -1.158 -0.552 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.764 -1.878 -0.890 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.382 -2.234 -1.954 1.00 0.10 H new ATOM 749 N ALA A 53 -9.206 -1.581 -6.022 1.00 0.12 N ATOM 750 CA ALA A 53 -10.204 -2.132 -6.926 1.00 0.14 C ATOM 751 C ALA A 53 -9.572 -3.258 -7.713 1.00 0.15 C ATOM 752 O ALA A 53 -10.172 -4.309 -7.952 1.00 0.18 O ATOM 753 CB ALA A 53 -10.717 -1.050 -7.861 1.00 0.16 C ATOM 0 H ALA A 53 -9.024 -0.586 -6.154 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.051 -2.515 -6.357 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.463 -1.474 -8.533 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.168 -0.248 -7.277 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.888 -0.651 -8.445 1.00 0.16 H new ATOM 759 N THR A 54 -8.331 -3.018 -8.078 1.00 0.15 N ATOM 760 CA THR A 54 -7.506 -3.994 -8.710 1.00 0.16 C ATOM 761 C THR A 54 -7.227 -5.153 -7.755 1.00 0.15 C ATOM 762 O THR A 54 -7.498 -6.295 -8.089 1.00 0.17 O ATOM 763 CB THR A 54 -6.204 -3.318 -9.182 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.415 -2.692 -10.454 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.029 -4.295 -9.259 1.00 0.24 C ATOM 0 H THR A 54 -7.870 -2.119 -7.936 1.00 0.15 H new ATOM 0 HA THR A 54 -8.017 -4.409 -9.578 1.00 0.16 H new ATOM 0 HB THR A 54 -5.940 -2.565 -8.439 1.00 0.18 H new ATOM 0 HG1 THR A 54 -5.585 -2.262 -10.749 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.138 -3.766 -9.597 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.846 -4.722 -8.273 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.265 -5.094 -9.962 1.00 0.24 H new ATOM 773 N SER A 55 -6.744 -4.843 -6.549 1.00 0.13 N ATOM 774 CA SER A 55 -6.385 -5.853 -5.563 1.00 0.13 C ATOM 775 C SER A 55 -7.487 -6.898 -5.390 1.00 0.11 C ATOM 776 O SER A 55 -7.224 -8.099 -5.418 1.00 0.13 O ATOM 777 CB SER A 55 -6.096 -5.185 -4.226 1.00 0.18 C ATOM 778 OG SER A 55 -5.079 -4.215 -4.352 1.00 0.90 O ATOM 0 H SER A 55 -6.593 -3.885 -6.234 1.00 0.13 H new ATOM 0 HA SER A 55 -5.494 -6.367 -5.923 1.00 0.13 H new ATOM 0 HB2 SER A 55 -7.004 -4.717 -3.846 1.00 0.18 H new ATOM 0 HB3 SER A 55 -5.796 -5.938 -3.497 1.00 0.18 H new ATOM 0 HG SER A 55 -4.208 -4.660 -4.409 1.00 0.90 H new ATOM 784 N ARG A 56 -8.722 -6.437 -5.232 1.00 0.10 N ATOM 785 CA ARG A 56 -9.855 -7.333 -5.050 1.00 0.10 C ATOM 786 C ARG A 56 -10.091 -8.157 -6.318 1.00 0.12 C ATOM 787 O ARG A 56 -10.374 -9.351 -6.247 1.00 0.17 O ATOM 788 CB ARG A 56 -11.098 -6.521 -4.715 1.00 0.11 C ATOM 789 CG ARG A 56 -10.866 -5.452 -3.666 1.00 0.14 C ATOM 790 CD ARG A 56 -11.755 -4.257 -3.938 1.00 0.17 C ATOM 791 NE ARG A 56 -11.555 -3.152 -3.004 1.00 1.28 N ATOM 792 CZ ARG A 56 -11.866 -1.884 -3.283 1.00 1.63 C ATOM 793 NH1 ARG A 56 -12.378 -1.570 -4.466 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -11.683 -0.935 -2.372 1.00 2.73 N ATOM 0 H ARG A 56 -8.963 -5.446 -5.226 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.639 -8.017 -4.229 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.469 -6.049 -5.625 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.879 -7.197 -4.365 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -11.075 -5.853 -2.674 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.820 -5.146 -3.672 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.571 -3.902 -4.952 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -12.797 -4.573 -3.895 1.00 0.17 H new ATOM 0 HE ARG A 56 -11.156 -3.360 -2.089 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.534 -2.298 -5.163 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -12.615 -0.601 -4.678 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -11.304 -1.174 -1.456 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -11.922 0.033 -2.589 1.00 2.73 H new ATOM 808 N SER A 57 -9.965 -7.506 -7.474 1.00 0.13 N ATOM 809 CA SER A 57 -10.083 -8.175 -8.767 1.00 0.17 C ATOM 810 C SER A 57 -9.027 -9.271 -8.909 1.00 0.18 C ATOM 811 O SER A 57 -9.307 -10.380 -9.371 1.00 0.22 O ATOM 812 CB SER A 57 -9.925 -7.149 -9.888 1.00 0.22 C ATOM 813 OG SER A 57 -9.929 -7.765 -11.165 1.00 0.55 O ATOM 0 H SER A 57 -9.779 -6.505 -7.540 1.00 0.13 H new ATOM 0 HA SER A 57 -11.067 -8.639 -8.833 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.734 -6.421 -9.832 1.00 0.22 H new ATOM 0 HB3 SER A 57 -8.993 -6.601 -9.751 1.00 0.22 H new ATOM 0 HG SER A 57 -9.828 -7.080 -11.859 1.00 0.55 H new ATOM 819 N ARG A 58 -7.817 -8.936 -8.492 1.00 0.18 N ATOM 820 CA ARG A 58 -6.671 -9.832 -8.552 1.00 0.21 C ATOM 821 C ARG A 58 -6.863 -11.024 -7.629 1.00 0.18 C ATOM 822 O ARG A 58 -6.380 -12.126 -7.889 1.00 0.22 O ATOM 823 CB ARG A 58 -5.450 -9.054 -8.114 1.00 0.24 C ATOM 824 CG ARG A 58 -5.264 -7.772 -8.887 1.00 0.27 C ATOM 825 CD ARG A 58 -4.262 -7.927 -10.007 1.00 0.37 C ATOM 826 NE ARG A 58 -4.457 -6.941 -11.062 1.00 1.25 N ATOM 827 CZ ARG A 58 -3.466 -6.384 -11.756 1.00 1.56 C ATOM 828 NH1 ARG A 58 -2.202 -6.701 -11.498 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -3.742 -5.505 -12.710 1.00 2.50 N ATOM 0 H ARG A 58 -7.599 -8.021 -8.097 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.556 -10.207 -9.569 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.534 -8.823 -7.052 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.565 -9.678 -8.236 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.222 -7.455 -9.299 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.932 -6.985 -8.210 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -3.253 -7.832 -9.605 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.344 -8.929 -10.429 1.00 0.37 H new ATOM 0 HE ARG A 58 -5.412 -6.660 -11.283 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -1.985 -7.375 -10.764 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -1.449 -6.270 -12.034 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -4.711 -5.257 -12.910 1.00 2.50 H new ATOM 0 HH22 ARG A 58 -2.985 -5.077 -13.243 1.00 2.50 H new ATOM 843 N GLY A 59 -7.586 -10.781 -6.554 1.00 0.14 N ATOM 844 CA GLY A 59 -7.837 -11.811 -5.568 1.00 0.15 C ATOM 845 C GLY A 59 -6.988 -11.604 -4.337 1.00 0.18 C ATOM 846 O GLY A 59 -6.860 -12.492 -3.493 1.00 0.24 O ATOM 0 H GLY A 59 -8.010 -9.878 -6.342 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.891 -11.805 -5.292 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.626 -12.790 -5.999 1.00 0.15 H new ATOM 850 N TYR A 60 -6.416 -10.414 -4.239 1.00 0.16 N ATOM 851 CA TYR A 60 -5.587 -10.041 -3.109 1.00 0.17 C ATOM 852 C TYR A 60 -6.460 -9.867 -1.882 1.00 0.15 C ATOM 853 O TYR A 60 -6.171 -10.394 -0.808 1.00 0.18 O ATOM 854 CB TYR A 60 -4.856 -8.734 -3.417 1.00 0.16 C ATOM 855 CG TYR A 60 -3.658 -8.881 -4.335 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.649 -8.251 -5.559 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.542 -9.630 -3.984 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.582 -8.348 -6.415 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.459 -9.740 -4.836 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.483 -9.096 -6.053 1.00 0.28 C ATOM 861 OH TYR A 60 -0.409 -9.197 -6.907 1.00 0.35 O ATOM 0 H TYR A 60 -6.515 -9.681 -4.942 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.852 -10.823 -2.921 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.561 -8.037 -3.870 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.526 -8.288 -2.479 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.506 -7.664 -5.853 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.520 -10.135 -3.029 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.603 -7.841 -7.368 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.599 -10.327 -4.549 1.00 0.51 H new ATOM 0 HH TYR A 60 0.282 -9.760 -6.499 1.00 0.35 H new ATOM 871 N ILE A 61 -7.543 -9.130 -2.069 1.00 0.12 N ATOM 872 CA ILE A 61 -8.447 -8.797 -1.000 1.00 0.12 C ATOM 873 C ILE A 61 -9.885 -8.856 -1.450 1.00 0.11 C ATOM 874 O ILE A 61 -10.207 -9.282 -2.560 1.00 0.11 O ATOM 875 CB ILE A 61 -8.217 -7.365 -0.543 1.00 0.10 C ATOM 876 CG1 ILE A 61 -8.080 -6.478 -1.780 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.994 -7.278 0.360 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.324 -5.015 -1.520 1.00 0.11 C ATOM 0 H ILE A 61 -7.814 -8.748 -2.975 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.260 -9.518 -0.204 1.00 0.12 H new ATOM 0 HB ILE A 61 -9.064 -7.017 0.048 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -7.078 -6.600 -2.192 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.781 -6.822 -2.540 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.847 -6.245 0.676 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.144 -7.908 1.237 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -6.114 -7.619 -0.185 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -8.207 -4.456 -2.448 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.336 -4.877 -1.138 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.606 -4.651 -0.785 1.00 0.11 H new ATOM 890 N THR A 62 -10.722 -8.380 -0.561 1.00 0.12 N ATOM 891 CA THR A 62 -12.119 -8.162 -0.818 1.00 0.12 C ATOM 892 C THR A 62 -12.510 -6.790 -0.289 1.00 0.13 C ATOM 893 O THR A 62 -12.013 -6.381 0.756 1.00 0.13 O ATOM 894 CB THR A 62 -12.970 -9.246 -0.137 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.198 -10.347 -1.026 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.287 -8.684 0.374 1.00 0.16 C ATOM 0 H THR A 62 -10.440 -8.128 0.386 1.00 0.12 H new ATOM 0 HA THR A 62 -12.298 -8.212 -1.892 1.00 0.12 H new ATOM 0 HB THR A 62 -12.411 -9.610 0.725 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.740 -11.026 -0.573 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.862 -9.479 0.849 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.089 -7.896 1.100 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.856 -8.274 -0.461 1.00 0.16 H new ATOM 904 N GLY A 63 -13.374 -6.098 -1.023 1.00 0.15 N ATOM 905 CA GLY A 63 -13.900 -4.808 -0.599 1.00 0.17 C ATOM 906 C GLY A 63 -12.881 -3.929 0.100 1.00 0.17 C ATOM 907 O GLY A 63 -11.804 -3.650 -0.431 1.00 0.24 O ATOM 0 H GLY A 63 -13.728 -6.415 -1.926 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -14.284 -4.279 -1.471 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.744 -4.973 0.071 1.00 0.17 H new ATOM 911 N ASP A 64 -13.218 -3.520 1.307 1.00 0.14 N ATOM 912 CA ASP A 64 -12.347 -2.694 2.120 1.00 0.14 C ATOM 913 C ASP A 64 -11.625 -3.533 3.158 1.00 0.11 C ATOM 914 O ASP A 64 -11.019 -3.005 4.085 1.00 0.13 O ATOM 915 CB ASP A 64 -13.156 -1.617 2.831 1.00 0.19 C ATOM 916 CG ASP A 64 -14.140 -2.182 3.842 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.280 -1.591 4.932 1.00 2.21 O ATOM 918 OD2 ASP A 64 -14.781 -3.218 3.555 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.106 -3.752 1.753 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.614 -2.230 1.461 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.474 -0.934 3.338 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.701 -1.032 2.090 1.00 0.19 H new ATOM 923 N GLN A 65 -11.697 -4.839 2.991 1.00 0.10 N ATOM 924 CA GLN A 65 -11.072 -5.785 3.893 1.00 0.10 C ATOM 925 C GLN A 65 -9.577 -5.868 3.661 1.00 0.08 C ATOM 926 O GLN A 65 -8.991 -6.928 3.725 1.00 0.09 O ATOM 927 CB GLN A 65 -11.695 -7.152 3.756 1.00 0.11 C ATOM 928 CG GLN A 65 -13.185 -7.092 3.525 1.00 0.16 C ATOM 929 CD GLN A 65 -13.981 -6.873 4.778 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.294 -7.813 5.508 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.359 -5.635 5.012 1.00 0.34 N ATOM 0 H GLN A 65 -12.196 -5.277 2.217 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.239 -5.424 4.908 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.224 -7.680 2.927 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.494 -7.730 4.658 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.403 -6.288 2.822 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.509 -8.022 3.057 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.076 -4.887 4.379 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -14.936 -5.423 5.826 1.00 0.34 H new ATOM 940 N TYR A 66 -8.984 -4.769 3.319 1.00 0.07 N ATOM 941 CA TYR A 66 -7.567 -4.734 3.066 1.00 0.06 C ATOM 942 C TYR A 66 -6.874 -4.032 4.203 1.00 0.05 C ATOM 943 O TYR A 66 -7.508 -3.338 4.984 1.00 0.05 O ATOM 944 CB TYR A 66 -7.270 -3.997 1.780 1.00 0.07 C ATOM 945 CG TYR A 66 -7.665 -2.544 1.819 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.721 -1.561 2.074 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.979 -2.158 1.610 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.077 -0.231 2.116 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.344 -0.830 1.655 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.393 0.128 1.910 1.00 0.09 C ATOM 951 OH TYR A 66 -8.757 1.450 1.945 1.00 0.11 O ATOM 0 H TYR A 66 -9.458 -3.873 3.206 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.206 -5.759 2.977 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.204 -4.070 1.566 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.795 -4.487 0.960 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.692 -1.842 2.242 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.728 -2.909 1.409 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.331 0.526 2.309 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.372 -0.544 1.491 1.00 0.09 H new ATOM 0 HH TYR A 66 -7.968 2.011 1.790 1.00 0.11 H new ATOM 961 N ILE A 67 -5.582 -4.195 4.284 1.00 0.05 N ATOM 962 CA ILE A 67 -4.812 -3.489 5.267 1.00 0.05 C ATOM 963 C ILE A 67 -3.647 -2.799 4.609 1.00 0.05 C ATOM 964 O ILE A 67 -2.648 -3.405 4.283 1.00 0.06 O ATOM 965 CB ILE A 67 -4.291 -4.425 6.368 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.452 -5.027 7.140 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.337 -3.685 7.291 1.00 0.06 C ATOM 968 CD1 ILE A 67 -5.031 -6.060 8.144 1.00 0.07 C ATOM 0 H ILE A 67 -5.040 -4.812 3.679 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.470 -2.754 5.730 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.737 -5.240 5.903 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.989 -4.230 7.654 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.151 -5.479 6.436 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.979 -4.364 8.064 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.490 -3.311 6.715 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.857 -2.848 7.756 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.911 -6.447 8.658 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.520 -6.877 7.634 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.356 -5.607 8.870 1.00 0.07 H new ATOM 980 N LEU A 68 -3.781 -1.534 4.410 1.00 0.05 N ATOM 981 CA LEU A 68 -2.747 -0.773 3.764 1.00 0.06 C ATOM 982 C LEU A 68 -1.870 -0.121 4.833 1.00 0.07 C ATOM 983 O LEU A 68 -2.323 0.074 5.958 1.00 0.11 O ATOM 984 CB LEU A 68 -3.416 0.255 2.881 1.00 0.06 C ATOM 985 CG LEU A 68 -2.506 1.245 2.188 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.896 0.627 0.946 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.278 2.500 1.856 1.00 0.10 C ATOM 0 H LEU A 68 -4.601 -0.993 4.685 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.105 -1.403 3.148 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.990 -0.272 2.119 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.129 0.814 3.488 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.688 1.511 2.857 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.244 1.354 0.461 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.315 -0.252 1.225 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.689 0.334 0.258 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.619 3.211 1.357 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.110 2.252 1.197 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.662 2.944 2.774 1.00 0.10 H new ATOM 999 N GLU A 69 -0.617 0.173 4.512 1.00 0.07 N ATOM 1000 CA GLU A 69 0.282 0.805 5.474 1.00 0.08 C ATOM 1001 C GLU A 69 1.295 1.697 4.794 1.00 0.08 C ATOM 1002 O GLU A 69 1.780 1.386 3.708 1.00 0.09 O ATOM 1003 CB GLU A 69 1.017 -0.260 6.281 1.00 0.11 C ATOM 1004 CG GLU A 69 0.245 -0.752 7.485 1.00 0.17 C ATOM 1005 CD GLU A 69 0.280 0.234 8.629 1.00 0.42 C ATOM 1006 OE1 GLU A 69 1.238 0.181 9.429 1.00 0.93 O ATOM 1007 OE2 GLU A 69 -0.638 1.074 8.732 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.200 -0.014 3.600 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.329 1.421 6.134 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.238 -1.107 5.632 1.00 0.11 H new ATOM 0 HB3 GLU A 69 1.973 0.144 6.614 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.790 -0.937 7.199 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.660 -1.704 7.816 1.00 0.17 H new ATOM 1014 N ARG A 70 1.601 2.816 5.439 1.00 0.10 N ATOM 1015 CA ARG A 70 2.679 3.676 4.985 1.00 0.10 C ATOM 1016 C ARG A 70 4.006 3.009 5.245 1.00 0.09 C ATOM 1017 O ARG A 70 4.222 2.422 6.308 1.00 0.10 O ATOM 1018 CB ARG A 70 2.653 5.028 5.686 1.00 0.14 C ATOM 1019 CG ARG A 70 1.305 5.704 5.641 1.00 0.40 C ATOM 1020 CD ARG A 70 0.557 5.556 6.950 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.583 6.465 7.036 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.323 6.625 8.131 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.063 5.915 9.221 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.335 7.484 8.127 1.00 1.74 N ATOM 0 H ARG A 70 1.118 3.146 6.275 1.00 0.10 H new ATOM 0 HA ARG A 70 2.543 3.842 3.916 1.00 0.10 H new ATOM 0 HB2 ARG A 70 2.949 4.894 6.727 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.394 5.681 5.225 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.437 6.762 5.415 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.711 5.277 4.833 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.209 4.528 7.054 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.237 5.748 7.780 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.826 7.009 6.208 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.294 5.244 9.222 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -1.632 6.040 10.059 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.545 8.021 7.285 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -2.903 7.607 8.965 1.00 1.74 H new ATOM 1038 N VAL A 71 4.884 3.097 4.272 1.00 0.07 N ATOM 1039 CA VAL A 71 6.138 2.390 4.323 1.00 0.07 C ATOM 1040 C VAL A 71 7.317 3.311 4.095 1.00 0.07 C ATOM 1041 O VAL A 71 8.123 3.496 4.991 1.00 0.08 O ATOM 1042 CB VAL A 71 6.152 1.276 3.278 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.437 0.481 3.344 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.947 0.375 3.457 1.00 0.11 C ATOM 0 H VAL A 71 4.749 3.657 3.430 1.00 0.07 H new ATOM 0 HA VAL A 71 6.233 1.965 5.322 1.00 0.07 H new ATOM 0 HB VAL A 71 6.099 1.733 2.290 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.418 -0.305 2.589 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.284 1.142 3.159 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.537 0.032 4.332 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.969 -0.415 2.706 1.00 0.11 H new ATOM 0 HG22 VAL A 71 4.970 -0.069 4.452 1.00 0.11 H new ATOM 0 HG23 VAL A 71 4.035 0.960 3.342 1.00 0.11 H new ATOM 1054 N ASN A 72 7.417 3.894 2.908 1.00 0.06 N ATOM 1055 CA ASN A 72 8.621 4.635 2.548 1.00 0.07 C ATOM 1056 C ASN A 72 8.310 5.840 1.690 1.00 0.07 C ATOM 1057 O ASN A 72 7.255 5.917 1.070 1.00 0.08 O ATOM 1058 CB ASN A 72 9.547 3.708 1.790 1.00 0.10 C ATOM 1059 CG ASN A 72 10.956 4.230 1.597 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.216 5.058 0.736 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.885 3.704 2.372 1.00 0.14 N ATOM 0 H ASN A 72 6.694 3.871 2.189 1.00 0.06 H new ATOM 0 HA ASN A 72 9.089 4.995 3.464 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.597 2.756 2.319 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.113 3.506 0.811 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.859 3.986 2.264 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.629 3.015 3.080 1.00 0.14 H new ATOM 1068 N ILE A 73 9.237 6.777 1.661 1.00 0.08 N ATOM 1069 CA ILE A 73 9.154 7.887 0.724 1.00 0.08 C ATOM 1070 C ILE A 73 10.367 7.878 -0.194 1.00 0.09 C ATOM 1071 O ILE A 73 11.485 8.171 0.226 1.00 0.11 O ATOM 1072 CB ILE A 73 9.040 9.271 1.407 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.716 9.422 2.155 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.155 10.370 0.366 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.597 10.732 2.909 1.00 0.10 C ATOM 0 H ILE A 73 10.054 6.795 2.271 1.00 0.08 H new ATOM 0 HA ILE A 73 8.235 7.739 0.157 1.00 0.08 H new ATOM 0 HB ILE A 73 9.852 9.352 2.129 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.894 9.345 1.443 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.608 8.596 2.858 1.00 0.08 H new ATOM 0 HG21 ILE A 73 9.074 11.342 0.853 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.119 10.295 -0.137 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.355 10.263 -0.366 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.633 10.773 3.417 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.398 10.803 3.645 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.674 11.563 2.208 1.00 0.10 H new ATOM 1087 N VAL A 74 10.138 7.515 -1.442 1.00 0.10 N ATOM 1088 CA VAL A 74 11.195 7.510 -2.446 1.00 0.13 C ATOM 1089 C VAL A 74 10.898 8.582 -3.476 1.00 0.15 C ATOM 1090 O VAL A 74 9.951 8.444 -4.243 1.00 0.15 O ATOM 1091 CB VAL A 74 11.319 6.145 -3.167 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.375 6.202 -4.263 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.648 5.034 -2.186 1.00 0.24 C ATOM 0 H VAL A 74 9.226 7.218 -1.790 1.00 0.10 H new ATOM 0 HA VAL A 74 12.138 7.702 -1.934 1.00 0.13 H new ATOM 0 HB VAL A 74 10.353 5.927 -3.623 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.443 5.231 -4.754 1.00 0.18 H new ATOM 0 HG12 VAL A 74 12.099 6.961 -4.995 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.341 6.455 -3.825 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.729 4.088 -2.721 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.595 5.253 -1.692 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.857 4.962 -1.439 1.00 0.24 H new ATOM 1103 N ASN A 75 11.666 9.672 -3.448 1.00 0.20 N ATOM 1104 CA ASN A 75 11.473 10.785 -4.384 1.00 0.25 C ATOM 1105 C ASN A 75 10.144 11.498 -4.095 1.00 0.20 C ATOM 1106 O ASN A 75 9.743 12.437 -4.785 1.00 0.25 O ATOM 1107 CB ASN A 75 11.517 10.215 -5.822 1.00 0.29 C ATOM 1108 CG ASN A 75 10.719 10.995 -6.849 1.00 0.33 C ATOM 1109 OD1 ASN A 75 9.411 10.772 -6.872 1.00 0.39 O flip ATOM 1110 ND2 ASN A 75 11.264 11.816 -7.586 1.00 0.31 N flip ATOM 0 H ASN A 75 12.430 9.810 -2.786 1.00 0.20 H new ATOM 0 HA ASN A 75 12.263 11.527 -4.269 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.556 10.173 -6.148 1.00 0.29 H new ATOM 0 HB3 ASN A 75 11.148 9.189 -5.801 1.00 0.29 H new ATOM 0 HD21 ASN A 75 12.273 11.956 -7.535 1.00 0.31 H new ATOM 0 HD22 ASN A 75 10.707 12.357 -8.247 1.00 0.31 H new ATOM 1117 N GLY A 76 9.523 11.128 -2.993 1.00 0.13 N ATOM 1118 CA GLY A 76 8.190 11.606 -2.716 1.00 0.10 C ATOM 1119 C GLY A 76 7.121 10.697 -3.300 1.00 0.09 C ATOM 1120 O GLY A 76 5.959 11.070 -3.375 1.00 0.11 O ATOM 0 H GLY A 76 9.916 10.507 -2.286 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.050 11.682 -1.638 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.074 12.610 -3.124 1.00 0.10 H new ATOM 1124 N ASN A 77 7.512 9.493 -3.698 1.00 0.09 N ATOM 1125 CA ASN A 77 6.589 8.526 -4.291 1.00 0.10 C ATOM 1126 C ASN A 77 5.978 7.631 -3.231 1.00 0.09 C ATOM 1127 O ASN A 77 5.769 6.452 -3.480 1.00 0.10 O ATOM 1128 CB ASN A 77 7.287 7.657 -5.337 1.00 0.14 C ATOM 1129 CG ASN A 77 7.293 8.283 -6.711 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.416 9.072 -7.056 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.271 7.914 -7.512 1.00 0.36 N ATOM 0 H ASN A 77 8.472 9.158 -3.621 1.00 0.09 H new ATOM 0 HA ASN A 77 5.799 9.100 -4.776 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.314 7.473 -5.022 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.791 6.688 -5.387 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.321 8.286 -8.460 1.00 0.36 H new ATOM 0 HD22 ASN A 77 8.978 7.256 -7.184 1.00 0.36 H new ATOM 1138 N GLY A 78 5.694 8.219 -2.071 1.00 0.07 N ATOM 1139 CA GLY A 78 5.338 7.473 -0.856 1.00 0.07 C ATOM 1140 C GLY A 78 4.720 6.111 -1.105 1.00 0.06 C ATOM 1141 O GLY A 78 3.623 5.994 -1.654 1.00 0.08 O ATOM 0 H GLY A 78 5.703 9.231 -1.942 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.235 7.344 -0.250 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.640 8.072 -0.270 1.00 0.07 H new ATOM 1145 N TYR A 79 5.445 5.089 -0.697 1.00 0.06 N ATOM 1146 CA TYR A 79 5.066 3.713 -0.962 1.00 0.05 C ATOM 1147 C TYR A 79 4.225 3.156 0.157 1.00 0.06 C ATOM 1148 O TYR A 79 4.491 3.378 1.343 1.00 0.06 O ATOM 1149 CB TYR A 79 6.300 2.839 -1.194 1.00 0.06 C ATOM 1150 CG TYR A 79 6.949 3.098 -2.533 1.00 0.07 C ATOM 1151 CD1 TYR A 79 6.916 2.139 -3.538 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.625 4.284 -2.784 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.535 2.352 -4.746 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.234 4.510 -3.984 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.085 3.605 -5.010 1.00 0.15 C ATOM 1156 OH TYR A 79 8.824 3.757 -6.173 1.00 0.19 O ATOM 0 H TYR A 79 6.314 5.187 -0.172 1.00 0.06 H new ATOM 0 HA TYR A 79 4.467 3.705 -1.872 1.00 0.05 H new ATOM 0 HB2 TYR A 79 7.025 3.022 -0.401 1.00 0.06 H new ATOM 0 HB3 TYR A 79 6.015 1.789 -1.129 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.394 1.209 -3.366 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.670 5.042 -2.016 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.594 1.561 -5.479 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.832 5.398 -4.128 1.00 0.15 H new ATOM 0 HH TYR A 79 9.149 4.679 -6.236 1.00 0.19 H new ATOM 1166 N TYR A 80 3.202 2.444 -0.249 1.00 0.07 N ATOM 1167 CA TYR A 80 2.256 1.859 0.659 1.00 0.07 C ATOM 1168 C TYR A 80 2.195 0.367 0.441 1.00 0.09 C ATOM 1169 O TYR A 80 2.169 -0.095 -0.692 1.00 0.13 O ATOM 1170 CB TYR A 80 0.879 2.459 0.418 1.00 0.07 C ATOM 1171 CG TYR A 80 0.690 3.846 0.973 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.170 4.970 0.308 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.007 4.026 2.163 1.00 0.09 C ATOM 1174 CE1 TYR A 80 0.968 6.234 0.822 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.197 5.283 2.682 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.284 6.383 2.010 1.00 0.11 C ATOM 1177 OH TYR A 80 0.070 7.638 2.523 1.00 0.16 O ATOM 0 H TYR A 80 3.004 2.254 -1.231 1.00 0.07 H new ATOM 0 HA TYR A 80 2.570 2.063 1.683 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.691 2.483 -0.655 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.129 1.801 0.858 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.707 4.851 -0.621 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.372 3.165 2.693 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.343 7.101 0.298 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.732 5.406 3.612 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.046 8.276 1.788 1.00 0.16 H new ATOM 1187 N ASN A 81 2.168 -0.387 1.514 1.00 0.10 N ATOM 1188 CA ASN A 81 2.005 -1.825 1.387 1.00 0.14 C ATOM 1189 C ASN A 81 0.554 -2.170 1.563 1.00 0.08 C ATOM 1190 O ASN A 81 -0.132 -1.599 2.406 1.00 0.11 O ATOM 1191 CB ASN A 81 2.818 -2.618 2.416 1.00 0.32 C ATOM 1192 CG ASN A 81 4.311 -2.517 2.228 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.793 -2.210 1.146 1.00 1.56 O ATOM 1194 ND2 ASN A 81 5.056 -2.806 3.282 1.00 0.33 N ATOM 0 H ASN A 81 2.255 -0.042 2.470 1.00 0.10 H new ATOM 0 HA ASN A 81 2.370 -2.099 0.397 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.563 -2.265 3.415 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.526 -3.667 2.364 1.00 0.32 H new ATOM 0 HD21 ASN A 81 6.073 -2.778 3.211 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.613 -3.057 4.166 1.00 0.33 H new ATOM 1201 N LEU A 82 0.094 -3.096 0.767 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.256 -3.575 0.876 1.00 0.06 C ATOM 1203 C LEU A 82 -1.218 -4.951 1.500 1.00 0.06 C ATOM 1204 O LEU A 82 -0.436 -5.812 1.095 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.894 -3.636 -0.504 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.360 -3.187 -0.595 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.174 -4.181 -1.405 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.979 -3.003 0.784 1.00 0.08 C ATOM 0 H LEU A 82 0.641 -3.538 0.028 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.850 -2.903 1.496 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.304 -3.019 -1.181 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.827 -4.661 -0.867 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.374 -2.221 -1.100 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.210 -3.846 -1.458 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.764 -4.252 -2.412 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.134 -5.160 -0.927 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -5.016 -2.685 0.678 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.943 -3.947 1.328 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.422 -2.245 1.335 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.022 -5.122 2.511 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.065 -6.342 3.276 1.00 0.06 C ATOM 1222 C TYR A 83 -3.463 -6.911 3.277 1.00 0.06 C ATOM 1223 O TYR A 83 -4.437 -6.213 3.004 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.623 -6.052 4.711 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.175 -5.657 4.820 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.841 -6.592 4.647 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.178 -4.358 5.112 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.166 -6.228 4.763 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.495 -3.989 5.228 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.496 -4.938 4.984 1.00 0.16 C ATOM 1231 OH TYR A 83 3.802 -4.541 5.170 1.00 0.19 O ATOM 0 H TYR A 83 -2.676 -4.409 2.834 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.393 -7.072 2.825 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.242 -5.253 5.120 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.798 -6.936 5.323 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.588 -7.617 4.419 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.595 -3.617 5.252 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.940 -6.976 4.677 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.757 -2.978 5.504 1.00 0.15 H new ATOM 0 HH TYR A 83 4.399 -5.138 4.673 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.540 -8.189 3.549 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.800 -8.860 3.736 1.00 0.08 C ATOM 1243 C LYS A 84 -5.336 -8.520 5.111 1.00 0.08 C ATOM 1244 O LYS A 84 -4.588 -8.012 5.936 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.583 -10.364 3.595 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.286 -10.780 2.179 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.086 -12.279 2.059 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.159 -12.731 0.618 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.126 -14.211 0.489 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.726 -8.796 3.647 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.524 -8.538 2.988 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.759 -10.670 4.239 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.472 -10.889 3.944 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.105 -10.470 1.530 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.391 -10.265 1.830 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.119 -12.553 2.480 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.846 -12.797 2.644 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.074 -12.349 0.166 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.326 -12.301 0.062 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.178 -14.473 -0.516 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.241 -14.575 0.896 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.935 -14.622 0.997 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.619 -8.791 5.389 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.189 -8.551 6.712 1.00 0.09 C ATOM 1265 C PRO A 85 -6.438 -9.304 7.792 1.00 0.10 C ATOM 1266 O PRO A 85 -6.534 -8.983 8.976 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.609 -9.086 6.638 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.908 -9.331 5.195 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.604 -9.315 4.434 1.00 0.10 C ATOM 0 HA PRO A 85 -7.138 -7.492 6.965 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.705 -10.007 7.214 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.313 -8.370 7.062 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.410 -10.290 5.068 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.582 -8.565 4.811 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.332 -10.314 4.094 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.671 -8.684 3.548 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.688 -10.305 7.369 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.922 -11.113 8.290 1.00 0.13 C ATOM 1279 C ASP A 86 -3.508 -10.575 8.397 1.00 0.11 C ATOM 1280 O ASP A 86 -2.709 -11.042 9.200 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.897 -12.560 7.844 1.00 0.20 C ATOM 1282 CG ASP A 86 -4.255 -13.472 8.870 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -3.198 -14.060 8.570 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -4.809 -13.603 9.984 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.595 -10.576 6.390 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.398 -11.066 9.269 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -5.916 -12.895 7.652 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -4.353 -12.637 6.903 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.222 -9.568 7.586 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.929 -8.921 7.611 1.00 0.10 C ATOM 1291 C GLY A 87 -0.988 -9.449 6.546 1.00 0.10 C ATOM 1292 O GLY A 87 0.125 -8.959 6.399 1.00 0.11 O ATOM 0 H GLY A 87 -3.874 -9.184 6.902 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.062 -7.848 7.473 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.476 -9.062 8.592 1.00 0.10 H new ATOM 1296 N THR A 88 -1.433 -10.434 5.785 1.00 0.10 N ATOM 1297 CA THR A 88 -0.603 -11.012 4.744 1.00 0.10 C ATOM 1298 C THR A 88 -0.237 -9.977 3.681 1.00 0.08 C ATOM 1299 O THR A 88 -1.113 -9.366 3.072 1.00 0.09 O ATOM 1300 CB THR A 88 -1.316 -12.198 4.081 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.295 -13.344 4.942 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.681 -12.532 2.742 1.00 0.13 C ATOM 0 H THR A 88 -2.361 -10.849 5.868 1.00 0.10 H new ATOM 0 HA THR A 88 0.315 -11.361 5.217 1.00 0.10 H new ATOM 0 HB THR A 88 -2.353 -11.913 3.906 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.755 -14.090 4.504 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.204 -13.376 2.292 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.750 -11.668 2.081 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.367 -12.792 2.891 1.00 0.13 H new ATOM 1310 N TYR A 89 1.065 -9.766 3.499 1.00 0.08 N ATOM 1311 CA TYR A 89 1.570 -8.884 2.452 1.00 0.08 C ATOM 1312 C TYR A 89 1.078 -9.282 1.073 1.00 0.08 C ATOM 1313 O TYR A 89 1.173 -10.438 0.659 1.00 0.11 O ATOM 1314 CB TYR A 89 3.093 -8.888 2.476 1.00 0.09 C ATOM 1315 CG TYR A 89 3.722 -8.018 1.413 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.176 -8.559 0.215 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.871 -6.651 1.613 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.760 -7.761 -0.748 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.450 -5.850 0.654 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.863 -6.430 -0.558 1.00 0.16 C ATOM 1321 OH TYR A 89 5.477 -5.608 -1.472 1.00 0.20 O ATOM 0 H TYR A 89 1.793 -10.198 4.068 1.00 0.08 H new ATOM 0 HA TYR A 89 1.190 -7.882 2.654 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.432 -8.551 3.456 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.446 -9.911 2.351 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.070 -9.619 0.036 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.527 -6.209 2.536 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.136 -8.205 -1.658 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.585 -4.793 0.830 1.00 0.15 H new ATOM 0 HH TYR A 89 5.377 -4.674 -1.191 1.00 0.20 H new ATOM 1331 N LEU A 90 0.547 -8.291 0.390 1.00 0.07 N ATOM 1332 CA LEU A 90 0.064 -8.431 -0.965 1.00 0.07 C ATOM 1333 C LEU A 90 1.031 -7.766 -1.944 1.00 0.06 C ATOM 1334 O LEU A 90 1.544 -8.411 -2.858 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.304 -7.779 -1.037 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.351 -8.412 -0.125 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.557 -7.507 -0.008 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.757 -9.778 -0.643 1.00 0.12 C ATOM 0 H LEU A 90 0.437 -7.350 0.768 1.00 0.07 H new ATOM 0 HA LEU A 90 -0.007 -9.484 -1.238 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.205 -6.725 -0.779 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.661 -7.824 -2.066 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.915 -8.541 0.866 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.297 -7.970 0.645 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.253 -6.548 0.410 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.992 -7.351 -0.995 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.504 -10.212 0.022 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.176 -9.678 -1.644 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.883 -10.428 -0.679 1.00 0.12 H new ATOM 1350 N PHE A 91 1.276 -6.473 -1.736 1.00 0.06 N ATOM 1351 CA PHE A 91 2.235 -5.729 -2.559 1.00 0.06 C ATOM 1352 C PHE A 91 2.579 -4.375 -1.966 1.00 0.05 C ATOM 1353 O PHE A 91 1.998 -3.941 -0.973 1.00 0.07 O ATOM 1354 CB PHE A 91 1.728 -5.504 -3.988 1.00 0.07 C ATOM 1355 CG PHE A 91 0.353 -4.915 -4.090 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.757 -5.728 -4.290 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.163 -3.551 -3.966 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -2.013 -5.189 -4.366 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.098 -3.008 -4.044 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.182 -3.827 -4.315 1.00 0.13 C ATOM 0 H PHE A 91 0.826 -5.918 -1.008 1.00 0.06 H new ATOM 0 HA PHE A 91 3.127 -6.355 -2.582 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.427 -4.847 -4.506 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.738 -6.458 -4.515 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.627 -6.796 -4.386 1.00 0.12 H new ATOM 0 HD2 PHE A 91 1.014 -2.905 -3.806 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.872 -5.836 -4.466 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.243 -1.948 -3.895 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.157 -3.396 -4.486 1.00 0.13 H new ATOM 1370 N THR A 92 3.539 -3.734 -2.607 1.00 0.05 N ATOM 1371 CA THR A 92 3.923 -2.371 -2.307 1.00 0.05 C ATOM 1372 C THR A 92 3.540 -1.486 -3.472 1.00 0.05 C ATOM 1373 O THR A 92 3.964 -1.716 -4.599 1.00 0.09 O ATOM 1374 CB THR A 92 5.432 -2.240 -2.083 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.866 -3.054 -0.984 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.796 -0.785 -1.850 1.00 0.09 C ATOM 0 H THR A 92 4.081 -4.154 -3.362 1.00 0.05 H new ATOM 0 HA THR A 92 3.409 -2.073 -1.393 1.00 0.05 H new ATOM 0 HB THR A 92 5.945 -2.594 -2.977 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.775 -2.550 -0.148 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.871 -0.700 -1.691 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.510 -0.194 -2.720 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.269 -0.414 -0.971 1.00 0.09 H new ATOM 1384 N LEU A 93 2.744 -0.487 -3.209 1.00 0.05 N ATOM 1385 CA LEU A 93 2.267 0.376 -4.254 1.00 0.05 C ATOM 1386 C LEU A 93 2.850 1.765 -4.120 1.00 0.06 C ATOM 1387 O LEU A 93 3.365 2.158 -3.072 1.00 0.06 O ATOM 1388 CB LEU A 93 0.755 0.423 -4.225 1.00 0.05 C ATOM 1389 CG LEU A 93 0.175 1.192 -3.054 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.193 2.615 -3.469 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.018 0.444 -2.497 1.00 0.06 C ATOM 0 H LEU A 93 2.410 -0.249 -2.275 1.00 0.05 H new ATOM 0 HA LEU A 93 2.591 -0.025 -5.214 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.400 0.874 -5.152 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.372 -0.597 -4.199 1.00 0.05 H new ATOM 0 HG LEU A 93 0.926 1.273 -2.268 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.607 3.148 -2.613 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.699 3.133 -3.822 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.933 2.581 -4.268 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.434 0.998 -1.655 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.776 0.339 -3.273 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.704 -0.544 -2.161 1.00 0.06 H new ATOM 1403 N ASN A 94 2.742 2.488 -5.198 1.00 0.06 N ATOM 1404 CA ASN A 94 3.175 3.858 -5.287 1.00 0.08 C ATOM 1405 C ASN A 94 1.931 4.708 -5.230 1.00 0.09 C ATOM 1406 O ASN A 94 1.051 4.551 -6.050 1.00 0.15 O ATOM 1407 CB ASN A 94 3.872 4.071 -6.629 1.00 0.09 C ATOM 1408 CG ASN A 94 4.755 5.305 -6.703 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.475 6.296 -5.886 1.00 1.15 O flip ATOM 1410 ND2 ASN A 94 5.705 5.349 -7.480 1.00 0.87 N flip ATOM 0 H ASN A 94 2.339 2.133 -6.065 1.00 0.06 H new ATOM 0 HA ASN A 94 3.865 4.114 -4.483 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.480 3.194 -6.849 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.114 4.138 -7.409 1.00 0.09 H new ATOM 0 HD21 ASN A 94 5.893 4.562 -8.100 1.00 0.87 H new ATOM 0 HD22 ASN A 94 6.306 6.173 -7.505 1.00 0.87 H new ATOM 1417 N CYS A 95 1.836 5.576 -4.258 1.00 0.07 N ATOM 1418 CA CYS A 95 0.657 6.397 -4.110 1.00 0.07 C ATOM 1419 C CYS A 95 0.615 7.436 -5.217 1.00 0.08 C ATOM 1420 O CYS A 95 -0.416 7.663 -5.839 1.00 0.10 O ATOM 1421 CB CYS A 95 0.684 7.079 -2.746 1.00 0.09 C ATOM 1422 SG CYS A 95 1.938 8.361 -2.583 1.00 0.18 S ATOM 0 H CYS A 95 2.559 5.735 -3.556 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.235 5.774 -4.180 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.295 7.518 -2.553 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.852 6.324 -1.978 1.00 0.09 H new ATOM 0 HG CYS A 95 2.263 8.493 -1.331 1.00 0.18 H new ATOM 1428 N LYS A 96 1.776 8.005 -5.493 1.00 0.09 N ATOM 1429 CA LYS A 96 1.901 9.134 -6.382 1.00 0.10 C ATOM 1430 C LYS A 96 1.631 8.741 -7.821 1.00 0.11 C ATOM 1431 O LYS A 96 1.298 9.584 -8.653 1.00 0.17 O ATOM 1432 CB LYS A 96 3.293 9.739 -6.223 1.00 0.10 C ATOM 1433 CG LYS A 96 3.431 10.550 -4.970 1.00 0.11 C ATOM 1434 CD LYS A 96 2.940 11.963 -5.161 1.00 0.18 C ATOM 1435 CE LYS A 96 3.680 12.881 -4.225 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.294 14.305 -4.398 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.663 7.689 -5.100 1.00 0.09 H new ATOM 0 HA LYS A 96 1.152 9.881 -6.117 1.00 0.10 H new ATOM 0 HB2 LYS A 96 4.034 8.939 -6.217 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.511 10.369 -7.085 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.869 10.075 -4.166 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.476 10.567 -4.661 1.00 0.11 H new ATOM 0 HD2 LYS A 96 3.095 12.277 -6.193 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.868 12.016 -4.969 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.486 12.578 -3.196 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.752 12.776 -4.391 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.832 14.894 -3.731 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.503 14.606 -5.371 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.276 14.414 -4.213 1.00 0.31 H new ATOM 1450 N THR A 97 1.767 7.460 -8.116 1.00 0.11 N ATOM 1451 CA THR A 97 1.540 6.985 -9.462 1.00 0.11 C ATOM 1452 C THR A 97 0.434 5.936 -9.492 1.00 0.11 C ATOM 1453 O THR A 97 -0.198 5.709 -10.524 1.00 0.12 O ATOM 1454 CB THR A 97 2.838 6.409 -10.034 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.146 5.164 -9.404 1.00 0.11 O ATOM 1456 CG2 THR A 97 3.979 7.384 -9.786 1.00 0.15 C ATOM 0 H THR A 97 2.031 6.738 -7.445 1.00 0.11 H new ATOM 0 HA THR A 97 1.220 7.826 -10.077 1.00 0.11 H new ATOM 0 HB THR A 97 2.709 6.249 -11.104 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.050 4.883 -9.659 1.00 0.11 H new ATOM 0 HG21 THR A 97 4.903 6.974 -10.193 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.758 8.334 -10.273 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.094 7.544 -8.714 1.00 0.15 H new ATOM 1464 N GLY A 98 0.192 5.314 -8.340 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.786 4.254 -8.252 1.00 0.10 C ATOM 1466 C GLY A 98 -0.251 2.954 -8.820 1.00 0.10 C ATOM 1467 O GLY A 98 -0.999 2.006 -9.067 1.00 0.13 O ATOM 0 H GLY A 98 0.663 5.531 -7.462 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.071 4.107 -7.210 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.688 4.544 -8.792 1.00 0.10 H new ATOM 1471 N TYR A 99 1.057 2.932 -9.046 1.00 0.10 N ATOM 1472 CA TYR A 99 1.770 1.747 -9.452 1.00 0.12 C ATOM 1473 C TYR A 99 1.821 0.775 -8.285 1.00 0.09 C ATOM 1474 O TYR A 99 1.632 1.174 -7.144 1.00 0.09 O ATOM 1475 CB TYR A 99 3.182 2.167 -9.852 1.00 0.18 C ATOM 1476 CG TYR A 99 3.958 1.143 -10.626 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.731 0.948 -11.978 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.900 0.360 -9.993 1.00 0.48 C ATOM 1479 CE1 TYR A 99 4.429 -0.011 -12.684 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.610 -0.602 -10.689 1.00 0.64 C ATOM 1481 CZ TYR A 99 5.415 -0.718 -12.076 1.00 0.69 C ATOM 1482 OH TYR A 99 6.063 -1.747 -12.735 1.00 0.85 O ATOM 0 H TYR A 99 1.653 3.754 -8.948 1.00 0.10 H new ATOM 0 HA TYR A 99 1.275 1.259 -10.292 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.118 3.078 -10.448 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.739 2.416 -8.949 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.997 1.555 -12.487 1.00 0.43 H new ATOM 0 HD2 TYR A 99 5.086 0.500 -8.938 1.00 0.48 H new ATOM 0 HE1 TYR A 99 4.190 -0.199 -13.720 1.00 0.60 H new ATOM 0 HE2 TYR A 99 6.302 -1.253 -10.175 1.00 0.64 H new ATOM 0 HH TYR A 99 6.740 -2.139 -12.144 1.00 0.85 H new ATOM 1492 N PHE A 100 2.064 -0.488 -8.557 1.00 0.10 N ATOM 1493 CA PHE A 100 2.247 -1.456 -7.495 1.00 0.09 C ATOM 1494 C PHE A 100 3.244 -2.529 -7.888 1.00 0.10 C ATOM 1495 O PHE A 100 3.321 -2.944 -9.046 1.00 0.13 O ATOM 1496 CB PHE A 100 0.914 -2.062 -7.045 1.00 0.10 C ATOM 1497 CG PHE A 100 0.057 -2.588 -8.159 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.889 -1.781 -8.767 1.00 0.13 C ATOM 1499 CD2 PHE A 100 0.212 -3.889 -8.601 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.670 -2.267 -9.797 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.565 -4.381 -9.630 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.550 -3.551 -10.205 1.00 0.20 C ATOM 0 H PHE A 100 2.140 -0.869 -9.500 1.00 0.10 H new ATOM 0 HA PHE A 100 2.662 -0.923 -6.639 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.117 -2.874 -6.346 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.352 -1.304 -6.499 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -1.018 -0.762 -8.433 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.949 -4.527 -8.136 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.383 -1.616 -10.281 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.421 -5.389 -9.990 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.207 -3.940 -10.969 1.00 0.20 H new ATOM 1512 N VAL A 101 4.024 -2.940 -6.908 1.00 0.08 N ATOM 1513 CA VAL A 101 5.103 -3.880 -7.108 1.00 0.09 C ATOM 1514 C VAL A 101 4.824 -5.153 -6.325 1.00 0.10 C ATOM 1515 O VAL A 101 4.301 -5.104 -5.212 1.00 0.12 O ATOM 1516 CB VAL A 101 6.457 -3.272 -6.658 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.535 -1.799 -7.016 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.698 -3.454 -5.171 1.00 0.10 C ATOM 0 H VAL A 101 3.924 -2.627 -5.943 1.00 0.08 H new ATOM 0 HA VAL A 101 5.168 -4.111 -8.171 1.00 0.09 H new ATOM 0 HB VAL A 101 7.238 -3.812 -7.193 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.494 -1.396 -6.690 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.440 -1.681 -8.095 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.727 -1.261 -6.520 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.658 -3.013 -4.901 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.903 -2.963 -4.611 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.707 -4.517 -4.931 1.00 0.10 H new ATOM 1528 N GLY A 102 5.162 -6.285 -6.905 1.00 0.11 N ATOM 1529 CA GLY A 102 4.915 -7.548 -6.244 1.00 0.16 C ATOM 1530 C GLY A 102 6.140 -8.050 -5.514 1.00 0.23 C ATOM 1531 O GLY A 102 7.114 -7.318 -5.359 1.00 0.49 O ATOM 0 H GLY A 102 5.603 -6.357 -7.822 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.093 -7.434 -5.538 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.602 -8.288 -6.980 1.00 0.16 H new