USER MOD reduce.3.24.130724 H: found=0, std=0, add=696, rem=0, adj=27 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 : amide:sc= -2.52! C(o=-3.8!,f=-12!) USER MOD Set 1.2: A 97 THR OG1 : rot -160:sc= -1.27 USER MOD Set 2.1: A 24 SER OG : rot -107:sc= 2.02 USER MOD Set 2.2: A 28 TYR OH : rot 177:sc= 0.828 USER MOD Set 2.3: A 81 ASN : amide:sc= -2.71! C(o=5.1!,f=-2.3!) USER MOD Set 2.4: A 83 TYR OH : rot -7:sc= 1.73 USER MOD Set 2.5: A 89 TYR OH : rot 173:sc= 1.12 USER MOD Set 2.6: A 92 THR OG1 : rot -52:sc= 2.11 USER MOD Set 3.1: A 20 GLN : amide:sc= -1.04 X(o=-1,f=-0.95) USER MOD Set 3.2: A 88 THR OG1 : rot 180:sc=-0.00263 USER MOD Set 4.1: A 75 ASN :FLIP amide:sc= -0.68 F(o=-3.9,f=-1.3) USER MOD Set 4.2: A 77 ASN : amide:sc= -0.592 K(o=-1.3,f=-3!) USER MOD Set 5.1: A 29 ASN : amide:sc= -16.5! C(o=-20!,f=-21!) USER MOD Set 5.2: A 72 ASN : amide:sc= -3.53! C(o=-20!,f=-22!) USER MOD Set 6.1: A 9 ASN : amide:sc= -0.629 K(o=-0.063,f=-7.1!) USER MOD Set 6.2: A 66 TYR OH : rot 15:sc= 0.566 USER MOD Single : A 10 MET CE :methyl -157:sc=-0.00183 (180deg=-0.412) USER MOD Single : A 13 SER OG : rot 180:sc= -0.246 USER MOD Single : A 14 SER OG : rot 180:sc= 0.00772 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.234 K(o=-0.23,f=-0.81) 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= -0.369 F(o=-4.9!,f=-0.37) USER MOD Single : A 38 ASN : amide:sc= 0.924 K(o=0.92,f=-4.3!) USER MOD Single : A 39 SER OG : rot 180:sc= 0.00651 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.0175 F(o=-1.1,f=-0.018) USER MOD Single : A 54 THR OG1 : rot 84:sc= 0.0648 USER MOD Single : A 55 SER OG : rot 20:sc= -5.09! USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0.423 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0.398 X(o=0.4,f=0) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 TYR OH : rot 62:sc= -1.26! USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 CYS SG : rot -128:sc= -3.35! 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 -9.332 6.325 -0.531 1.00 0.30 N ATOM 107 CA VAL A 8 -7.921 6.223 -0.161 1.00 0.24 C ATOM 108 C VAL A 8 -7.730 6.141 1.358 1.00 0.19 C ATOM 109 O VAL A 8 -7.706 7.158 2.057 1.00 0.28 O ATOM 110 CB VAL A 8 -7.086 7.397 -0.702 1.00 0.32 C ATOM 111 CG1 VAL A 8 -5.634 7.259 -0.278 1.00 0.31 C ATOM 112 CG2 VAL A 8 -7.198 7.495 -2.216 1.00 0.45 C ATOM 0 HA VAL A 8 -7.568 5.299 -0.619 1.00 0.24 H new ATOM 0 HB VAL A 8 -7.483 8.319 -0.276 1.00 0.32 H new ATOM 0 HG11 VAL A 8 -5.059 8.098 -0.670 1.00 0.31 H new ATOM 0 HG12 VAL A 8 -5.572 7.253 0.810 1.00 0.31 H new ATOM 0 HG13 VAL A 8 -5.228 6.327 -0.670 1.00 0.31 H new ATOM 0 HG21 VAL A 8 -6.598 8.333 -2.572 1.00 0.45 H new ATOM 0 HG22 VAL A 8 -6.836 6.572 -2.668 1.00 0.45 H new ATOM 0 HG23 VAL A 8 -8.240 7.651 -2.494 1.00 0.45 H new ATOM 122 N ASN A 9 -7.584 4.928 1.857 1.00 0.15 N ATOM 123 CA ASN A 9 -7.366 4.698 3.274 1.00 0.22 C ATOM 124 C ASN A 9 -6.757 3.312 3.489 1.00 0.16 C ATOM 125 O ASN A 9 -6.285 2.700 2.539 1.00 0.15 O ATOM 126 CB ASN A 9 -8.676 4.854 4.045 1.00 0.41 C ATOM 127 CG ASN A 9 -9.776 3.929 3.575 1.00 0.42 C ATOM 128 OD1 ASN A 9 -9.948 2.843 4.103 1.00 1.41 O ATOM 129 ND2 ASN A 9 -10.526 4.347 2.577 1.00 0.96 N ATOM 0 H ASN A 9 -7.613 4.077 1.295 1.00 0.15 H new ATOM 0 HA ASN A 9 -6.665 5.441 3.654 1.00 0.22 H new ATOM 0 HB2 ASN A 9 -8.488 4.671 5.103 1.00 0.41 H new ATOM 0 HB3 ASN A 9 -9.018 5.885 3.956 1.00 0.41 H new ATOM 0 HD21 ASN A 9 -11.278 3.757 2.222 1.00 0.96 H new ATOM 0 HD22 ASN A 9 -10.355 5.261 2.158 1.00 0.96 H new ATOM 136 N MET A 10 -6.739 2.830 4.727 1.00 0.15 N ATOM 137 CA MET A 10 -6.155 1.522 5.022 1.00 0.12 C ATOM 138 C MET A 10 -7.217 0.433 5.128 1.00 0.08 C ATOM 139 O MET A 10 -6.911 -0.752 5.189 1.00 0.09 O ATOM 140 CB MET A 10 -5.302 1.596 6.285 1.00 0.18 C ATOM 141 CG MET A 10 -4.012 2.366 6.090 1.00 0.39 C ATOM 142 SD MET A 10 -4.248 4.140 5.890 1.00 0.89 S ATOM 143 CE MET A 10 -2.613 4.597 5.329 1.00 0.24 C ATOM 0 H MET A 10 -7.118 3.319 5.538 1.00 0.15 H new ATOM 0 HA MET A 10 -5.511 1.247 4.187 1.00 0.12 H new ATOM 0 HB2 MET A 10 -5.881 2.066 7.080 1.00 0.18 H new ATOM 0 HB3 MET A 10 -5.067 0.585 6.617 1.00 0.18 H new ATOM 0 HG2 MET A 10 -3.361 2.190 6.947 1.00 0.39 H new ATOM 0 HG3 MET A 10 -3.496 1.976 5.212 1.00 0.39 H new ATOM 0 HE1 MET A 10 -2.438 5.652 5.539 1.00 0.24 H new ATOM 0 HE2 MET A 10 -1.868 3.995 5.850 1.00 0.24 H new ATOM 0 HE3 MET A 10 -2.535 4.423 4.256 1.00 0.24 H new ATOM 153 N GLY A 11 -8.447 0.893 5.124 1.00 0.10 N ATOM 154 CA GLY A 11 -9.673 0.088 5.061 1.00 0.10 C ATOM 155 C GLY A 11 -9.931 -0.858 6.223 1.00 0.08 C ATOM 156 O GLY A 11 -11.078 -1.005 6.651 1.00 0.10 O ATOM 0 H GLY A 11 -8.644 1.893 5.167 1.00 0.10 H new ATOM 0 HA2 GLY A 11 -10.522 0.767 4.981 1.00 0.10 H new ATOM 0 HA3 GLY A 11 -9.647 -0.500 4.143 1.00 0.10 H new ATOM 160 N LEU A 12 -8.896 -1.461 6.762 1.00 0.07 N ATOM 161 CA LEU A 12 -8.991 -2.206 7.991 1.00 0.07 C ATOM 162 C LEU A 12 -8.026 -1.637 9.000 1.00 0.08 C ATOM 163 O LEU A 12 -7.210 -0.770 8.685 1.00 0.09 O ATOM 164 CB LEU A 12 -8.726 -3.686 7.769 1.00 0.08 C ATOM 165 CG LEU A 12 -9.621 -4.392 6.745 1.00 0.08 C ATOM 166 CD1 LEU A 12 -9.287 -5.863 6.694 1.00 0.09 C ATOM 167 CD2 LEU A 12 -11.105 -4.209 7.033 1.00 0.11 C ATOM 0 H LEU A 12 -7.960 -1.447 6.356 1.00 0.07 H new ATOM 0 HA LEU A 12 -10.008 -2.115 8.372 1.00 0.07 H new ATOM 0 HB2 LEU A 12 -7.689 -3.804 7.455 1.00 0.08 H new ATOM 0 HB3 LEU A 12 -8.830 -4.199 8.725 1.00 0.08 H new ATOM 0 HG LEU A 12 -9.422 -3.930 5.778 1.00 0.08 H new ATOM 0 HD11 LEU A 12 -9.928 -6.357 5.964 1.00 0.09 H new ATOM 0 HD12 LEU A 12 -8.244 -5.989 6.405 1.00 0.09 H new ATOM 0 HD13 LEU A 12 -9.448 -6.307 7.676 1.00 0.09 H new ATOM 0 HD21 LEU A 12 -11.690 -4.731 6.275 1.00 0.11 H new ATOM 0 HD22 LEU A 12 -11.338 -4.618 8.016 1.00 0.11 H new ATOM 0 HD23 LEU A 12 -11.351 -3.147 7.014 1.00 0.11 H new ATOM 179 N SER A 13 -8.121 -2.128 10.204 1.00 0.10 N ATOM 180 CA SER A 13 -7.221 -1.734 11.256 1.00 0.12 C ATOM 181 C SER A 13 -6.114 -2.765 11.411 1.00 0.13 C ATOM 182 O SER A 13 -6.372 -3.927 11.730 1.00 0.16 O ATOM 183 CB SER A 13 -8.012 -1.569 12.546 1.00 0.15 C ATOM 184 OG SER A 13 -7.182 -1.668 13.689 1.00 1.20 O ATOM 0 H SER A 13 -8.823 -2.812 10.485 1.00 0.10 H new ATOM 0 HA SER A 13 -6.750 -0.782 11.009 1.00 0.12 H new ATOM 0 HB2 SER A 13 -8.513 -0.601 12.544 1.00 0.15 H new ATOM 0 HB3 SER A 13 -8.790 -2.331 12.595 1.00 0.15 H new ATOM 0 HG SER A 13 -7.724 -1.556 14.498 1.00 1.20 H new ATOM 190 N SER A 14 -4.880 -2.337 11.173 1.00 0.13 N ATOM 191 CA SER A 14 -3.727 -3.210 11.314 1.00 0.14 C ATOM 192 C SER A 14 -3.309 -3.313 12.781 1.00 0.17 C ATOM 193 O SER A 14 -2.201 -3.742 13.104 1.00 0.19 O ATOM 194 CB SER A 14 -2.570 -2.687 10.458 1.00 0.16 C ATOM 195 OG SER A 14 -2.315 -1.318 10.722 1.00 0.20 O ATOM 0 H SER A 14 -4.654 -1.386 10.880 1.00 0.13 H new ATOM 0 HA SER A 14 -3.996 -4.208 10.968 1.00 0.14 H new ATOM 0 HB2 SER A 14 -1.672 -3.272 10.659 1.00 0.16 H new ATOM 0 HB3 SER A 14 -2.807 -2.818 9.402 1.00 0.16 H new ATOM 0 HG SER A 14 -1.571 -1.010 10.164 1.00 0.20 H new ATOM 201 N ALA A 15 -4.210 -2.919 13.665 1.00 0.21 N ATOM 202 CA ALA A 15 -3.969 -2.995 15.088 1.00 0.26 C ATOM 203 C ALA A 15 -4.353 -4.372 15.617 1.00 0.28 C ATOM 204 O ALA A 15 -5.536 -4.694 15.737 1.00 0.35 O ATOM 205 CB ALA A 15 -4.748 -1.901 15.799 1.00 0.32 C ATOM 0 H ALA A 15 -5.123 -2.540 13.414 1.00 0.21 H new ATOM 0 HA ALA A 15 -2.907 -2.846 15.282 1.00 0.26 H new ATOM 0 HB1 ALA A 15 -4.564 -1.962 16.872 1.00 0.32 H new ATOM 0 HB2 ALA A 15 -4.427 -0.927 15.430 1.00 0.32 H new ATOM 0 HB3 ALA A 15 -5.813 -2.029 15.606 1.00 0.32 H new ATOM 211 N GLY A 16 -3.351 -5.189 15.901 1.00 0.27 N ATOM 212 CA GLY A 16 -3.600 -6.528 16.400 1.00 0.31 C ATOM 213 C GLY A 16 -3.467 -7.573 15.312 1.00 0.26 C ATOM 214 O GLY A 16 -3.435 -8.774 15.586 1.00 0.31 O ATOM 0 H GLY A 16 -2.365 -4.949 15.795 1.00 0.27 H new ATOM 0 HA2 GLY A 16 -2.899 -6.751 17.205 1.00 0.31 H new ATOM 0 HA3 GLY A 16 -4.602 -6.575 16.827 1.00 0.31 H new ATOM 218 N VAL A 17 -3.390 -7.111 14.075 1.00 0.19 N ATOM 219 CA VAL A 17 -3.258 -7.981 12.926 1.00 0.15 C ATOM 220 C VAL A 17 -1.860 -8.539 12.821 1.00 0.15 C ATOM 221 O VAL A 17 -0.890 -7.932 13.278 1.00 0.18 O ATOM 222 CB VAL A 17 -3.603 -7.228 11.627 1.00 0.12 C ATOM 223 CG1 VAL A 17 -2.543 -6.197 11.307 1.00 0.12 C ATOM 224 CG2 VAL A 17 -3.752 -8.186 10.473 1.00 0.11 C ATOM 0 H VAL A 17 -3.418 -6.118 13.842 1.00 0.19 H new ATOM 0 HA VAL A 17 -3.958 -8.805 13.062 1.00 0.15 H new ATOM 0 HB VAL A 17 -4.554 -6.718 11.781 1.00 0.12 H new ATOM 0 HG11 VAL A 17 -2.807 -5.677 10.386 1.00 0.12 H new ATOM 0 HG12 VAL A 17 -2.477 -5.478 12.123 1.00 0.12 H new ATOM 0 HG13 VAL A 17 -1.580 -6.692 11.181 1.00 0.12 H new ATOM 0 HG21 VAL A 17 -3.995 -7.630 9.568 1.00 0.11 H new ATOM 0 HG22 VAL A 17 -2.817 -8.727 10.326 1.00 0.11 H new ATOM 0 HG23 VAL A 17 -4.551 -8.895 10.689 1.00 0.11 H new ATOM 234 N ALA A 18 -1.772 -9.706 12.229 1.00 0.14 N ATOM 235 CA ALA A 18 -0.497 -10.308 11.971 1.00 0.14 C ATOM 236 C ALA A 18 -0.030 -9.942 10.576 1.00 0.13 C ATOM 237 O ALA A 18 -0.042 -10.755 9.653 1.00 0.13 O ATOM 238 CB ALA A 18 -0.595 -11.807 12.149 1.00 0.16 C ATOM 0 H ALA A 18 -2.574 -10.255 11.918 1.00 0.14 H new ATOM 0 HA ALA A 18 0.240 -9.932 12.681 1.00 0.14 H new ATOM 0 HB1 ALA A 18 0.376 -12.261 11.952 1.00 0.16 H new ATOM 0 HB2 ALA A 18 -0.901 -12.033 13.171 1.00 0.16 H new ATOM 0 HB3 ALA A 18 -1.331 -12.209 11.453 1.00 0.16 H new ATOM 244 N VAL A 19 0.415 -8.712 10.450 1.00 0.12 N ATOM 245 CA VAL A 19 0.822 -8.163 9.166 1.00 0.11 C ATOM 246 C VAL A 19 2.272 -8.482 8.844 1.00 0.11 C ATOM 247 O VAL A 19 3.151 -8.397 9.705 1.00 0.12 O ATOM 248 CB VAL A 19 0.564 -6.641 9.105 1.00 0.11 C ATOM 249 CG1 VAL A 19 0.813 -6.012 10.452 1.00 0.12 C ATOM 250 CG2 VAL A 19 1.424 -5.972 8.052 1.00 0.11 C ATOM 0 H VAL A 19 0.507 -8.061 11.230 1.00 0.12 H new ATOM 0 HA VAL A 19 0.209 -8.643 8.404 1.00 0.11 H new ATOM 0 HB VAL A 19 -0.480 -6.494 8.829 1.00 0.11 H new ATOM 0 HG11 VAL A 19 0.627 -4.940 10.393 1.00 0.12 H new ATOM 0 HG12 VAL A 19 0.145 -6.456 11.190 1.00 0.12 H new ATOM 0 HG13 VAL A 19 1.847 -6.185 10.749 1.00 0.12 H new ATOM 0 HG21 VAL A 19 1.215 -4.902 8.038 1.00 0.11 H new ATOM 0 HG22 VAL A 19 2.476 -6.133 8.285 1.00 0.11 H new ATOM 0 HG23 VAL A 19 1.200 -6.398 7.074 1.00 0.11 H new ATOM 260 N GLN A 20 2.509 -8.865 7.595 1.00 0.09 N ATOM 261 CA GLN A 20 3.835 -9.215 7.156 1.00 0.10 C ATOM 262 C GLN A 20 4.597 -7.971 6.732 1.00 0.10 C ATOM 263 O GLN A 20 4.470 -7.500 5.607 1.00 0.11 O ATOM 264 CB GLN A 20 3.743 -10.191 5.993 1.00 0.11 C ATOM 265 CG GLN A 20 2.847 -11.384 6.273 1.00 0.13 C ATOM 266 CD GLN A 20 2.913 -12.431 5.187 1.00 0.24 C ATOM 267 OE1 GLN A 20 3.925 -12.580 4.503 1.00 0.66 O ATOM 268 NE2 GLN A 20 1.834 -13.175 5.032 1.00 0.48 N ATOM 0 H GLN A 20 1.791 -8.938 6.874 1.00 0.09 H new ATOM 0 HA GLN A 20 4.371 -9.684 7.981 1.00 0.10 H new ATOM 0 HB2 GLN A 20 3.369 -9.664 5.115 1.00 0.11 H new ATOM 0 HB3 GLN A 20 4.744 -10.548 5.748 1.00 0.11 H new ATOM 0 HG2 GLN A 20 3.134 -11.834 7.223 1.00 0.13 H new ATOM 0 HG3 GLN A 20 1.817 -11.042 6.380 1.00 0.13 H new ATOM 0 HE21 GLN A 20 1.017 -13.017 5.621 1.00 0.48 H new ATOM 0 HE22 GLN A 20 1.817 -13.908 4.323 1.00 0.48 H new ATOM 277 N ARG A 21 5.449 -7.492 7.613 1.00 0.10 N ATOM 278 CA ARG A 21 6.231 -6.305 7.342 1.00 0.12 C ATOM 279 C ARG A 21 7.564 -6.673 6.713 1.00 0.14 C ATOM 280 O ARG A 21 8.084 -5.949 5.863 1.00 0.16 O ATOM 281 CB ARG A 21 6.454 -5.554 8.643 1.00 0.13 C ATOM 282 CG ARG A 21 5.188 -5.412 9.464 1.00 0.16 C ATOM 283 CD ARG A 21 4.837 -3.953 9.663 1.00 0.33 C ATOM 284 NE ARG A 21 3.680 -3.756 10.539 1.00 0.40 N ATOM 285 CZ ARG A 21 2.835 -2.730 10.430 1.00 0.58 C ATOM 286 NH1 ARG A 21 2.938 -1.885 9.415 1.00 0.84 N1+ ATOM 287 NH2 ARG A 21 1.866 -2.562 11.321 1.00 0.62 N ATOM 0 H ARG A 21 5.618 -7.909 8.528 1.00 0.10 H new ATOM 0 HA ARG A 21 5.691 -5.671 6.639 1.00 0.12 H new ATOM 0 HB2 ARG A 21 7.208 -6.075 9.233 1.00 0.13 H new ATOM 0 HB3 ARG A 21 6.851 -4.563 8.422 1.00 0.13 H new ATOM 0 HG2 ARG A 21 4.366 -5.924 8.964 1.00 0.16 H new ATOM 0 HG3 ARG A 21 5.321 -5.894 10.433 1.00 0.16 H new ATOM 0 HD2 ARG A 21 5.697 -3.432 10.084 1.00 0.33 H new ATOM 0 HD3 ARG A 21 4.633 -3.499 8.693 1.00 0.33 H new ATOM 0 HE ARG A 21 3.511 -4.442 11.274 1.00 0.40 H new ATOM 0 HH11 ARG A 21 3.666 -2.018 8.713 1.00 0.84 H new ATOM 0 HH12 ARG A 21 2.289 -1.102 9.336 1.00 0.84 H new ATOM 0 HH21 ARG A 21 1.765 -3.219 12.094 1.00 0.62 H new ATOM 0 HH22 ARG A 21 1.223 -1.775 11.233 1.00 0.62 H new ATOM 301 N SER A 22 8.097 -7.817 7.116 1.00 0.18 N ATOM 302 CA SER A 22 9.366 -8.297 6.594 1.00 0.21 C ATOM 303 C SER A 22 9.226 -8.703 5.132 1.00 0.19 C ATOM 304 O SER A 22 10.215 -8.869 4.414 1.00 0.28 O ATOM 305 CB SER A 22 9.844 -9.482 7.420 1.00 0.28 C ATOM 306 OG SER A 22 9.883 -9.156 8.800 1.00 0.89 O ATOM 0 H SER A 22 7.667 -8.432 7.807 1.00 0.18 H new ATOM 0 HA SER A 22 10.098 -7.492 6.659 1.00 0.21 H new ATOM 0 HB2 SER A 22 9.180 -10.332 7.262 1.00 0.28 H new ATOM 0 HB3 SER A 22 10.836 -9.786 7.086 1.00 0.28 H new ATOM 0 HG SER A 22 10.191 -9.933 9.311 1.00 0.89 H new ATOM 312 N ALA A 23 7.983 -8.844 4.699 1.00 0.14 N ATOM 313 CA ALA A 23 7.672 -9.263 3.344 1.00 0.14 C ATOM 314 C ALA A 23 7.572 -8.068 2.402 1.00 0.13 C ATOM 315 O ALA A 23 7.285 -8.222 1.219 1.00 0.17 O ATOM 316 CB ALA A 23 6.369 -10.046 3.350 1.00 0.17 C ATOM 0 H ALA A 23 7.162 -8.671 5.279 1.00 0.14 H new ATOM 0 HA ALA A 23 8.480 -9.898 2.980 1.00 0.14 H new ATOM 0 HB1 ALA A 23 6.130 -10.363 2.335 1.00 0.17 H new ATOM 0 HB2 ALA A 23 6.474 -10.923 3.989 1.00 0.17 H new ATOM 0 HB3 ALA A 23 5.567 -9.414 3.731 1.00 0.17 H new ATOM 322 N SER A 24 7.828 -6.881 2.935 1.00 0.14 N ATOM 323 CA SER A 24 7.687 -5.647 2.174 1.00 0.15 C ATOM 324 C SER A 24 8.775 -5.501 1.112 1.00 0.15 C ATOM 325 O SER A 24 9.932 -5.876 1.318 1.00 0.26 O ATOM 326 CB SER A 24 7.705 -4.447 3.123 1.00 0.17 C ATOM 327 OG SER A 24 7.656 -3.222 2.415 1.00 0.21 O ATOM 0 H SER A 24 8.136 -6.746 3.898 1.00 0.14 H new ATOM 0 HA SER A 24 6.731 -5.685 1.653 1.00 0.15 H new ATOM 0 HB2 SER A 24 6.856 -4.508 3.804 1.00 0.17 H new ATOM 0 HB3 SER A 24 8.607 -4.479 3.734 1.00 0.17 H new ATOM 0 HG SER A 24 8.532 -2.785 2.455 1.00 0.21 H new ATOM 333 N ARG A 25 8.378 -4.947 -0.026 1.00 0.12 N ATOM 334 CA ARG A 25 9.282 -4.712 -1.140 1.00 0.12 C ATOM 335 C ARG A 25 10.057 -3.418 -0.964 1.00 0.13 C ATOM 336 O ARG A 25 11.094 -3.218 -1.593 1.00 0.18 O ATOM 337 CB ARG A 25 8.494 -4.655 -2.440 1.00 0.17 C ATOM 338 CG ARG A 25 8.400 -5.989 -3.146 1.00 0.27 C ATOM 339 CD ARG A 25 9.773 -6.477 -3.557 1.00 0.41 C ATOM 340 NE ARG A 25 9.719 -7.410 -4.680 1.00 1.10 N ATOM 341 CZ ARG A 25 10.716 -8.223 -5.017 1.00 1.31 C ATOM 342 NH1 ARG A 25 11.815 -8.266 -4.275 1.00 1.30 N1+ ATOM 343 NH2 ARG A 25 10.602 -9.019 -6.076 1.00 2.10 N ATOM 0 H ARG A 25 7.419 -4.648 -0.201 1.00 0.12 H new ATOM 0 HA ARG A 25 9.995 -5.536 -1.171 1.00 0.12 H new ATOM 0 HB2 ARG A 25 7.488 -4.292 -2.230 1.00 0.17 H new ATOM 0 HB3 ARG A 25 8.961 -3.931 -3.108 1.00 0.17 H new ATOM 0 HG2 ARG A 25 7.930 -6.721 -2.489 1.00 0.27 H new ATOM 0 HG3 ARG A 25 7.764 -5.896 -4.026 1.00 0.27 H new ATOM 0 HD2 ARG A 25 10.393 -5.623 -3.827 1.00 0.41 H new ATOM 0 HD3 ARG A 25 10.252 -6.963 -2.707 1.00 0.41 H new ATOM 0 HE ARG A 25 8.866 -7.440 -5.239 1.00 1.10 H new ATOM 0 HH11 ARG A 25 11.895 -7.676 -3.447 1.00 1.30 H new ATOM 0 HH12 ARG A 25 12.580 -8.889 -4.533 1.00 1.30 H new ATOM 0 HH21 ARG A 25 9.748 -9.007 -6.633 1.00 2.10 H new ATOM 0 HH22 ARG A 25 11.369 -9.641 -6.331 1.00 2.10 H new ATOM 357 N VAL A 26 9.548 -2.543 -0.115 1.00 0.12 N ATOM 358 CA VAL A 26 10.156 -1.238 0.084 1.00 0.12 C ATOM 359 C VAL A 26 10.409 -1.009 1.571 1.00 0.13 C ATOM 360 O VAL A 26 9.738 -1.603 2.416 1.00 0.13 O ATOM 361 CB VAL A 26 9.262 -0.120 -0.506 1.00 0.12 C ATOM 362 CG1 VAL A 26 9.924 1.241 -0.383 1.00 0.11 C ATOM 363 CG2 VAL A 26 8.942 -0.412 -1.964 1.00 0.12 C ATOM 0 H VAL A 26 8.715 -2.712 0.448 1.00 0.12 H new ATOM 0 HA VAL A 26 11.111 -1.208 -0.441 1.00 0.12 H new ATOM 0 HB VAL A 26 8.335 -0.100 0.067 1.00 0.12 H new ATOM 0 HG11 VAL A 26 9.270 2.003 -0.807 1.00 0.11 H new ATOM 0 HG12 VAL A 26 10.107 1.463 0.668 1.00 0.11 H new ATOM 0 HG13 VAL A 26 10.871 1.235 -0.922 1.00 0.11 H new ATOM 0 HG21 VAL A 26 8.313 0.383 -2.365 1.00 0.12 H new ATOM 0 HG22 VAL A 26 9.868 -0.465 -2.536 1.00 0.12 H new ATOM 0 HG23 VAL A 26 8.415 -1.363 -2.037 1.00 0.12 H new ATOM 373 N ALA A 27 11.397 -0.178 1.888 1.00 0.13 N ATOM 374 CA ALA A 27 11.808 0.018 3.269 1.00 0.13 C ATOM 375 C ALA A 27 10.773 0.765 4.092 1.00 0.12 C ATOM 376 O ALA A 27 10.272 1.808 3.709 1.00 0.11 O ATOM 377 CB ALA A 27 13.137 0.737 3.358 1.00 0.14 C ATOM 0 H ALA A 27 11.925 0.368 1.207 1.00 0.13 H new ATOM 0 HA ALA A 27 11.912 -0.983 3.689 1.00 0.13 H new ATOM 0 HB1 ALA A 27 13.412 0.866 4.405 1.00 0.14 H new ATOM 0 HB2 ALA A 27 13.903 0.150 2.851 1.00 0.14 H new ATOM 0 HB3 ALA A 27 13.055 1.714 2.882 1.00 0.14 H new ATOM 383 N TYR A 28 10.524 0.205 5.243 1.00 0.13 N ATOM 384 CA TYR A 28 9.628 0.705 6.261 1.00 0.13 C ATOM 385 C TYR A 28 10.132 1.961 6.955 1.00 0.13 C ATOM 386 O TYR A 28 10.141 2.013 8.182 1.00 0.16 O ATOM 387 CB TYR A 28 9.314 -0.385 7.265 1.00 0.15 C ATOM 388 CG TYR A 28 7.906 -0.903 7.123 1.00 0.12 C ATOM 389 CD1 TYR A 28 6.827 -0.209 7.650 1.00 0.13 C ATOM 390 CD2 TYR A 28 7.662 -2.105 6.473 1.00 0.14 C ATOM 391 CE1 TYR A 28 5.541 -0.701 7.529 1.00 0.14 C ATOM 392 CE2 TYR A 28 6.383 -2.601 6.346 1.00 0.14 C ATOM 393 CZ TYR A 28 5.299 -1.812 6.848 1.00 0.14 C ATOM 394 OH TYR A 28 4.052 -2.395 6.749 1.00 0.16 O ATOM 0 H TYR A 28 10.969 -0.671 5.518 1.00 0.13 H new ATOM 0 HA TYR A 28 8.712 1.000 5.750 1.00 0.13 H new ATOM 0 HB2 TYR A 28 10.017 -1.208 7.136 1.00 0.15 H new ATOM 0 HB3 TYR A 28 9.457 0.001 8.274 1.00 0.15 H new ATOM 0 HD1 TYR A 28 6.994 0.728 8.161 1.00 0.13 H new ATOM 0 HD2 TYR A 28 8.490 -2.662 6.059 1.00 0.14 H new ATOM 0 HE1 TYR A 28 4.722 -0.173 7.996 1.00 0.14 H new ATOM 0 HE2 TYR A 28 6.203 -3.559 5.881 1.00 0.14 H new ATOM 0 HH TYR A 28 4.102 -3.175 6.158 1.00 0.16 H new ATOM 404 N ASN A 29 10.605 2.948 6.200 1.00 0.13 N ATOM 405 CA ASN A 29 11.474 3.983 6.766 1.00 0.15 C ATOM 406 C ASN A 29 10.693 4.862 7.738 1.00 0.15 C ATOM 407 O ASN A 29 10.021 5.813 7.371 1.00 0.14 O ATOM 408 CB ASN A 29 12.091 4.875 5.655 1.00 0.15 C ATOM 409 CG ASN A 29 11.107 5.476 4.655 1.00 0.13 C ATOM 410 OD1 ASN A 29 11.511 5.986 3.611 1.00 0.13 O ATOM 411 ND2 ASN A 29 9.823 5.431 4.951 1.00 0.12 N ATOM 0 H ASN A 29 10.406 3.056 5.205 1.00 0.13 H new ATOM 0 HA ASN A 29 12.281 3.476 7.296 1.00 0.15 H new ATOM 0 HB2 ASN A 29 12.636 5.689 6.132 1.00 0.15 H new ATOM 0 HB3 ASN A 29 12.821 4.282 5.104 1.00 0.15 H new ATOM 0 HD21 ASN A 29 9.137 5.825 4.307 1.00 0.12 H new ATOM 0 HD22 ASN A 29 9.516 5.002 5.824 1.00 0.12 H new ATOM 418 N GLN A 30 10.813 4.533 9.013 1.00 0.18 N ATOM 419 CA GLN A 30 9.996 5.149 10.040 1.00 0.19 C ATOM 420 C GLN A 30 10.225 6.660 10.102 1.00 0.21 C ATOM 421 O GLN A 30 9.419 7.395 10.659 1.00 0.24 O ATOM 422 CB GLN A 30 10.266 4.500 11.395 1.00 0.23 C ATOM 423 CG GLN A 30 9.178 4.776 12.403 1.00 0.26 C ATOM 424 CD GLN A 30 7.844 4.183 12.017 1.00 0.26 C ATOM 425 OE1 GLN A 30 7.761 3.129 11.386 1.00 0.36 O ATOM 426 NE2 GLN A 30 6.795 4.885 12.379 1.00 0.29 N ATOM 0 H GLN A 30 11.473 3.838 9.361 1.00 0.18 H new ATOM 0 HA GLN A 30 8.950 4.987 9.782 1.00 0.19 H new ATOM 0 HB2 GLN A 30 10.368 3.423 11.263 1.00 0.23 H new ATOM 0 HB3 GLN A 30 11.217 4.865 11.784 1.00 0.23 H new ATOM 0 HG2 GLN A 30 9.479 4.376 13.371 1.00 0.26 H new ATOM 0 HG3 GLN A 30 9.068 5.854 12.523 1.00 0.26 H new ATOM 0 HE21 GLN A 30 6.917 5.753 12.901 1.00 0.29 H new ATOM 0 HE22 GLN A 30 5.858 4.563 12.138 1.00 0.29 H new ATOM 435 N SER A 31 11.307 7.112 9.492 1.00 0.20 N ATOM 436 CA SER A 31 11.609 8.531 9.408 1.00 0.21 C ATOM 437 C SER A 31 10.726 9.201 8.358 1.00 0.21 C ATOM 438 O SER A 31 10.281 10.332 8.544 1.00 0.30 O ATOM 439 CB SER A 31 13.089 8.737 9.072 1.00 0.23 C ATOM 440 OG SER A 31 13.422 10.112 8.994 1.00 1.11 O ATOM 0 H SER A 31 11.997 6.510 9.043 1.00 0.20 H new ATOM 0 HA SER A 31 11.404 8.990 10.375 1.00 0.21 H new ATOM 0 HB2 SER A 31 13.705 8.256 9.832 1.00 0.23 H new ATOM 0 HB3 SER A 31 13.318 8.253 8.123 1.00 0.23 H new ATOM 0 HG SER A 31 14.374 10.206 8.780 1.00 1.11 H new ATOM 446 N ALA A 32 10.453 8.495 7.262 1.00 0.15 N ATOM 447 CA ALA A 32 9.552 9.016 6.241 1.00 0.14 C ATOM 448 C ALA A 32 8.131 8.714 6.654 1.00 0.14 C ATOM 449 O ALA A 32 7.204 9.457 6.349 1.00 0.15 O ATOM 450 CB ALA A 32 9.847 8.422 4.865 1.00 0.12 C ATOM 0 H ALA A 32 10.838 7.572 7.061 1.00 0.15 H new ATOM 0 HA ALA A 32 9.700 10.093 6.158 1.00 0.14 H new ATOM 0 HB1 ALA A 32 9.153 8.837 4.133 1.00 0.12 H new ATOM 0 HB2 ALA A 32 10.869 8.666 4.575 1.00 0.12 H new ATOM 0 HB3 ALA A 32 9.729 7.339 4.903 1.00 0.12 H new ATOM 456 N ILE A 33 7.990 7.622 7.388 1.00 0.14 N ATOM 457 CA ILE A 33 6.703 7.195 7.908 1.00 0.16 C ATOM 458 C ILE A 33 6.190 8.195 8.932 1.00 0.19 C ATOM 459 O ILE A 33 5.015 8.565 8.935 1.00 0.22 O ATOM 460 CB ILE A 33 6.812 5.818 8.569 1.00 0.16 C ATOM 461 CG1 ILE A 33 7.140 4.746 7.533 1.00 0.14 C ATOM 462 CG2 ILE A 33 5.539 5.478 9.312 1.00 0.20 C ATOM 463 CD1 ILE A 33 7.353 3.374 8.134 1.00 0.15 C ATOM 0 H ILE A 33 8.764 7.008 7.639 1.00 0.14 H new ATOM 0 HA ILE A 33 6.008 7.136 7.070 1.00 0.16 H new ATOM 0 HB ILE A 33 7.627 5.850 9.292 1.00 0.16 H new ATOM 0 HG12 ILE A 33 6.330 4.694 6.806 1.00 0.14 H new ATOM 0 HG13 ILE A 33 8.038 5.040 6.989 1.00 0.14 H new ATOM 0 HG21 ILE A 33 5.639 4.496 9.774 1.00 0.20 H new ATOM 0 HG22 ILE A 33 5.358 6.225 10.084 1.00 0.20 H new ATOM 0 HG23 ILE A 33 4.702 5.468 8.614 1.00 0.20 H new ATOM 0 HD11 ILE A 33 7.582 2.661 7.342 1.00 0.15 H new ATOM 0 HD12 ILE A 33 8.183 3.411 8.840 1.00 0.15 H new ATOM 0 HD13 ILE A 33 6.448 3.060 8.654 1.00 0.15 H new ATOM 475 N ASP A 34 7.091 8.640 9.795 1.00 0.20 N ATOM 476 CA ASP A 34 6.759 9.615 10.813 1.00 0.24 C ATOM 477 C ASP A 34 6.613 10.977 10.160 1.00 0.25 C ATOM 478 O ASP A 34 6.013 11.905 10.699 1.00 0.29 O ATOM 479 CB ASP A 34 7.854 9.642 11.880 1.00 0.26 C ATOM 480 CG ASP A 34 7.731 10.814 12.834 1.00 0.78 C ATOM 481 OD1 ASP A 34 8.551 11.749 12.736 1.00 1.54 O ATOM 482 OD2 ASP A 34 6.814 10.809 13.682 1.00 1.41 O1- ATOM 0 H ASP A 34 8.065 8.336 9.807 1.00 0.20 H new ATOM 0 HA ASP A 34 5.819 9.347 11.295 1.00 0.24 H new ATOM 0 HB2 ASP A 34 7.820 8.713 12.450 1.00 0.26 H new ATOM 0 HB3 ASP A 34 8.827 9.681 11.391 1.00 0.26 H new ATOM 487 N ASP A 35 7.139 11.045 8.954 1.00 0.22 N ATOM 488 CA ASP A 35 7.104 12.236 8.140 1.00 0.24 C ATOM 489 C ASP A 35 5.818 12.259 7.326 1.00 0.24 C ATOM 490 O ASP A 35 5.732 12.914 6.290 1.00 0.25 O ATOM 491 CB ASP A 35 8.325 12.306 7.236 1.00 0.23 C ATOM 492 CG ASP A 35 8.583 13.707 6.736 1.00 0.29 C ATOM 493 OD1 ASP A 35 8.386 13.954 5.528 1.00 0.49 O ATOM 494 OD2 ASP A 35 8.974 14.569 7.539 1.00 0.48 O1- ATOM 0 H ASP A 35 7.610 10.259 8.507 1.00 0.22 H new ATOM 0 HA ASP A 35 7.124 13.112 8.788 1.00 0.24 H new ATOM 0 HB2 ASP A 35 9.199 11.949 7.780 1.00 0.23 H new ATOM 0 HB3 ASP A 35 8.185 11.638 6.386 1.00 0.23 H new ATOM 499 N SER A 36 4.863 11.441 7.770 1.00 0.25 N ATOM 500 CA SER A 36 3.549 11.256 7.141 1.00 0.27 C ATOM 501 C SER A 36 2.905 12.569 6.656 1.00 0.30 C ATOM 502 O SER A 36 1.973 12.545 5.852 1.00 0.37 O ATOM 503 CB SER A 36 2.620 10.562 8.140 1.00 0.35 C ATOM 504 OG SER A 36 1.557 9.883 7.485 1.00 1.47 O ATOM 0 H SER A 36 4.984 10.868 8.605 1.00 0.25 H new ATOM 0 HA SER A 36 3.700 10.646 6.250 1.00 0.27 H new ATOM 0 HB2 SER A 36 3.193 9.852 8.737 1.00 0.35 H new ATOM 0 HB3 SER A 36 2.210 11.300 8.829 1.00 0.35 H new ATOM 0 HG SER A 36 0.985 9.450 8.153 1.00 1.47 H new ATOM 510 N ASN A 37 3.394 13.706 7.138 1.00 0.29 N ATOM 511 CA ASN A 37 2.914 15.003 6.679 1.00 0.31 C ATOM 512 C ASN A 37 3.306 15.278 5.229 1.00 0.30 C ATOM 513 O ASN A 37 2.800 16.215 4.612 1.00 0.34 O ATOM 514 CB ASN A 37 3.417 16.133 7.593 1.00 0.34 C ATOM 515 CG ASN A 37 4.929 16.142 7.825 1.00 0.49 C ATOM 516 OD1 ASN A 37 5.721 15.740 6.840 1.00 0.97 O flip ATOM 517 ND2 ASN A 37 5.384 16.523 8.901 1.00 0.30 N flip ATOM 0 H ASN A 37 4.124 13.755 7.848 1.00 0.29 H new ATOM 0 HA ASN A 37 1.825 14.974 6.727 1.00 0.31 H new ATOM 0 HB2 ASN A 37 3.124 17.090 7.160 1.00 0.34 H new ATOM 0 HB3 ASN A 37 2.916 16.052 8.557 1.00 0.34 H new ATOM 0 HD21 ASN A 37 4.753 16.827 9.643 1.00 0.30 H new ATOM 0 HD22 ASN A 37 6.393 16.535 9.053 1.00 0.30 H new ATOM 524 N ASN A 38 4.220 14.474 4.692 1.00 0.26 N ATOM 525 CA ASN A 38 4.636 14.599 3.320 1.00 0.28 C ATOM 526 C ASN A 38 3.468 14.409 2.385 1.00 0.36 C ATOM 527 O ASN A 38 2.593 13.576 2.628 1.00 0.82 O ATOM 528 CB ASN A 38 5.673 13.538 3.008 1.00 0.21 C ATOM 529 CG ASN A 38 6.851 14.117 2.287 1.00 0.23 C ATOM 530 OD1 ASN A 38 6.861 14.237 1.064 1.00 0.25 O ATOM 531 ND2 ASN A 38 7.856 14.463 3.045 1.00 0.25 N ATOM 0 H ASN A 38 4.685 13.724 5.203 1.00 0.26 H new ATOM 0 HA ASN A 38 5.051 15.597 3.180 1.00 0.28 H new ATOM 0 HB2 ASN A 38 6.006 13.070 3.934 1.00 0.21 H new ATOM 0 HB3 ASN A 38 5.222 12.754 2.399 1.00 0.21 H new ATOM 0 HD21 ASN A 38 8.700 14.854 2.626 1.00 0.25 H new ATOM 0 HD22 ASN A 38 7.797 14.343 4.056 1.00 0.25 H new ATOM 538 N SER A 39 3.456 15.162 1.306 1.00 0.29 N ATOM 539 CA SER A 39 2.509 14.909 0.248 1.00 0.31 C ATOM 540 C SER A 39 2.961 13.680 -0.520 1.00 0.21 C ATOM 541 O SER A 39 2.287 13.233 -1.442 1.00 0.21 O ATOM 542 CB SER A 39 2.404 16.093 -0.694 1.00 0.43 C ATOM 543 OG SER A 39 2.612 17.315 -0.003 1.00 1.39 O ATOM 0 H SER A 39 4.086 15.947 1.141 1.00 0.29 H new ATOM 0 HA SER A 39 1.524 14.746 0.686 1.00 0.31 H new ATOM 0 HB2 SER A 39 3.140 15.993 -1.492 1.00 0.43 H new ATOM 0 HB3 SER A 39 1.421 16.101 -1.165 1.00 0.43 H new ATOM 0 HG SER A 39 2.541 18.063 -0.632 1.00 1.39 H new ATOM 549 N ALA A 40 4.116 13.126 -0.121 1.00 0.15 N ATOM 550 CA ALA A 40 4.579 11.873 -0.673 1.00 0.12 C ATOM 551 C ALA A 40 3.629 10.769 -0.272 1.00 0.11 C ATOM 552 O ALA A 40 3.631 9.699 -0.843 1.00 0.14 O ATOM 553 CB ALA A 40 5.984 11.563 -0.197 1.00 0.10 C ATOM 0 H ALA A 40 4.734 13.535 0.580 1.00 0.15 H new ATOM 0 HA ALA A 40 4.604 11.950 -1.760 1.00 0.12 H new ATOM 0 HB1 ALA A 40 6.312 10.616 -0.625 1.00 0.10 H new ATOM 0 HB2 ALA A 40 6.659 12.358 -0.514 1.00 0.10 H new ATOM 0 HB3 ALA A 40 5.992 11.492 0.891 1.00 0.10 H new ATOM 559 N TRP A 41 2.810 11.055 0.719 1.00 0.10 N ATOM 560 CA TRP A 41 1.865 10.088 1.227 1.00 0.10 C ATOM 561 C TRP A 41 0.474 10.305 0.644 1.00 0.12 C ATOM 562 O TRP A 41 -0.423 9.481 0.831 1.00 0.15 O ATOM 563 CB TRP A 41 1.814 10.185 2.737 1.00 0.10 C ATOM 564 CG TRP A 41 3.109 9.839 3.404 1.00 0.10 C ATOM 565 CD1 TRP A 41 3.924 10.692 4.080 1.00 0.12 C ATOM 566 CD2 TRP A 41 3.751 8.556 3.445 1.00 0.09 C ATOM 567 NE1 TRP A 41 5.001 10.016 4.582 1.00 0.12 N ATOM 568 CE2 TRP A 41 4.924 8.707 4.200 1.00 0.10 C ATOM 569 CE3 TRP A 41 3.447 7.294 2.934 1.00 0.11 C ATOM 570 CZ2 TRP A 41 5.788 7.648 4.457 1.00 0.10 C ATOM 571 CZ3 TRP A 41 4.306 6.247 3.188 1.00 0.13 C ATOM 572 CH2 TRP A 41 5.464 6.429 3.949 1.00 0.12 C ATOM 0 H TRP A 41 2.782 11.959 1.191 1.00 0.10 H new ATOM 0 HA TRP A 41 2.197 9.094 0.928 1.00 0.10 H new ATOM 0 HB2 TRP A 41 1.530 11.199 3.018 1.00 0.10 H new ATOM 0 HB3 TRP A 41 1.034 9.521 3.109 1.00 0.10 H new ATOM 0 HD1 TRP A 41 3.746 11.750 4.203 1.00 0.12 H new ATOM 0 HE1 TRP A 41 5.743 10.424 5.151 1.00 0.12 H new ATOM 0 HE3 TRP A 41 2.553 7.140 2.349 1.00 0.11 H new ATOM 0 HZ2 TRP A 41 6.686 7.789 5.040 1.00 0.10 H new ATOM 0 HZ3 TRP A 41 4.080 5.268 2.792 1.00 0.13 H new ATOM 0 HH2 TRP A 41 6.113 5.586 4.137 1.00 0.12 H new ATOM 583 N ASP A 42 0.294 11.418 -0.049 1.00 0.11 N ATOM 584 CA ASP A 42 -0.974 11.722 -0.691 1.00 0.14 C ATOM 585 C ASP A 42 -0.994 11.135 -2.092 1.00 0.15 C ATOM 586 O ASP A 42 -0.353 11.648 -3.010 1.00 0.21 O ATOM 587 CB ASP A 42 -1.206 13.229 -0.737 1.00 0.21 C ATOM 588 CG ASP A 42 -2.458 13.603 -1.506 1.00 0.33 C ATOM 589 OD1 ASP A 42 -3.564 13.258 -1.044 1.00 0.50 O ATOM 590 OD2 ASP A 42 -2.343 14.241 -2.575 1.00 0.41 O1- ATOM 0 H ASP A 42 1.014 12.129 -0.181 1.00 0.11 H new ATOM 0 HA ASP A 42 -1.780 11.275 -0.109 1.00 0.14 H new ATOM 0 HB2 ASP A 42 -1.281 13.613 0.281 1.00 0.21 H new ATOM 0 HB3 ASP A 42 -0.344 13.712 -1.197 1.00 0.21 H new ATOM 595 N PHE A 43 -1.728 10.032 -2.219 1.00 0.11 N ATOM 596 CA PHE A 43 -1.809 9.274 -3.464 1.00 0.10 C ATOM 597 C PHE A 43 -2.300 10.145 -4.628 1.00 0.12 C ATOM 598 O PHE A 43 -1.580 10.373 -5.599 1.00 0.14 O ATOM 599 CB PHE A 43 -2.833 8.147 -3.338 1.00 0.09 C ATOM 600 CG PHE A 43 -2.545 7.058 -2.364 1.00 0.08 C ATOM 601 CD1 PHE A 43 -2.300 7.314 -1.031 1.00 0.10 C ATOM 602 CD2 PHE A 43 -2.540 5.753 -2.806 1.00 0.07 C ATOM 603 CE1 PHE A 43 -2.049 6.280 -0.158 1.00 0.11 C ATOM 604 CE2 PHE A 43 -2.290 4.721 -1.945 1.00 0.09 C ATOM 605 CZ PHE A 43 -2.040 4.980 -0.621 1.00 0.06 C ATOM 0 H PHE A 43 -2.284 9.638 -1.460 1.00 0.11 H new ATOM 0 HA PHE A 43 -0.804 8.898 -3.654 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -3.791 8.592 -3.070 1.00 0.09 H new ATOM 0 HB3 PHE A 43 -2.956 7.694 -4.322 1.00 0.09 H new ATOM 0 HD1 PHE A 43 -2.305 8.332 -0.670 1.00 0.10 H new ATOM 0 HD2 PHE A 43 -2.736 5.542 -3.847 1.00 0.07 H new ATOM 0 HE1 PHE A 43 -1.860 6.485 0.885 1.00 0.11 H new ATOM 0 HE2 PHE A 43 -2.289 3.703 -2.306 1.00 0.09 H new ATOM 0 HZ PHE A 43 -1.836 4.166 0.059 1.00 0.06 H new ATOM 615 N ALA A 44 -3.547 10.623 -4.477 1.00 0.13 N ATOM 616 CA ALA A 44 -4.265 11.447 -5.466 1.00 0.16 C ATOM 617 C ALA A 44 -5.772 11.319 -5.235 1.00 0.18 C ATOM 618 O ALA A 44 -6.269 11.606 -4.146 1.00 0.24 O ATOM 619 CB ALA A 44 -3.972 11.044 -6.907 1.00 0.16 C ATOM 0 H ALA A 44 -4.100 10.442 -3.639 1.00 0.13 H new ATOM 0 HA ALA A 44 -3.920 12.471 -5.327 1.00 0.16 H new ATOM 0 HB1 ALA A 44 -4.531 11.688 -7.586 1.00 0.16 H new ATOM 0 HB2 ALA A 44 -2.905 11.148 -7.104 1.00 0.16 H new ATOM 0 HB3 ALA A 44 -4.271 10.007 -7.063 1.00 0.16 H new ATOM 625 N ASP A 45 -6.493 10.858 -6.262 1.00 0.17 N ATOM 626 CA ASP A 45 -7.925 10.626 -6.160 1.00 0.20 C ATOM 627 C ASP A 45 -8.298 9.253 -6.705 1.00 0.16 C ATOM 628 O ASP A 45 -7.980 8.917 -7.848 1.00 0.19 O ATOM 629 CB ASP A 45 -8.673 11.721 -6.902 1.00 0.26 C ATOM 630 CG ASP A 45 -8.729 11.539 -8.409 1.00 1.04 C ATOM 631 OD1 ASP A 45 -7.758 11.923 -9.101 1.00 1.82 O ATOM 632 OD2 ASP A 45 -9.734 10.987 -8.907 1.00 1.18 O1- ATOM 0 H ASP A 45 -6.099 10.639 -7.177 1.00 0.17 H new ATOM 0 HA ASP A 45 -8.209 10.650 -5.108 1.00 0.20 H new ATOM 0 HB2 ASP A 45 -9.692 11.772 -6.517 1.00 0.26 H new ATOM 0 HB3 ASP A 45 -8.201 12.679 -6.682 1.00 0.26 H new ATOM 637 N GLY A 46 -8.932 8.444 -5.855 1.00 0.17 N ATOM 638 CA GLY A 46 -9.322 7.087 -6.231 1.00 0.16 C ATOM 639 C GLY A 46 -8.162 6.284 -6.788 1.00 0.12 C ATOM 640 O GLY A 46 -8.349 5.269 -7.450 1.00 0.16 O ATOM 0 H GLY A 46 -9.186 8.706 -4.902 1.00 0.17 H new ATOM 0 HA2 GLY A 46 -9.729 6.575 -5.359 1.00 0.16 H new ATOM 0 HA3 GLY A 46 -10.118 7.134 -6.974 1.00 0.16 H new ATOM 644 N VAL A 47 -6.966 6.753 -6.490 1.00 0.08 N ATOM 645 CA VAL A 47 -5.731 6.160 -6.955 1.00 0.06 C ATOM 646 C VAL A 47 -5.480 4.873 -6.206 1.00 0.05 C ATOM 647 O VAL A 47 -5.122 3.857 -6.783 1.00 0.06 O ATOM 648 CB VAL A 47 -4.585 7.158 -6.741 1.00 0.08 C ATOM 649 CG1 VAL A 47 -4.868 7.990 -5.516 1.00 0.11 C ATOM 650 CG2 VAL A 47 -3.245 6.450 -6.645 1.00 0.09 C ATOM 0 H VAL A 47 -6.825 7.576 -5.904 1.00 0.08 H new ATOM 0 HA VAL A 47 -5.797 5.929 -8.018 1.00 0.06 H new ATOM 0 HB VAL A 47 -4.524 7.820 -7.605 1.00 0.08 H new ATOM 0 HG11 VAL A 47 -4.055 8.700 -5.362 1.00 0.11 H new ATOM 0 HG12 VAL A 47 -5.803 8.533 -5.653 1.00 0.11 H new ATOM 0 HG13 VAL A 47 -4.951 7.339 -4.645 1.00 0.11 H new ATOM 0 HG21 VAL A 47 -2.455 7.185 -6.494 1.00 0.09 H new ATOM 0 HG22 VAL A 47 -3.260 5.755 -5.805 1.00 0.09 H new ATOM 0 HG23 VAL A 47 -3.057 5.900 -7.567 1.00 0.09 H new ATOM 660 N LEU A 48 -5.724 4.924 -4.916 1.00 0.06 N ATOM 661 CA LEU A 48 -5.621 3.763 -4.077 1.00 0.06 C ATOM 662 C LEU A 48 -6.763 2.834 -4.362 1.00 0.08 C ATOM 663 O LEU A 48 -6.600 1.631 -4.466 1.00 0.09 O ATOM 664 CB LEU A 48 -5.656 4.218 -2.645 1.00 0.08 C ATOM 665 CG LEU A 48 -5.642 3.115 -1.607 1.00 0.08 C ATOM 666 CD1 LEU A 48 -4.599 2.070 -1.959 1.00 0.08 C ATOM 667 CD2 LEU A 48 -5.396 3.705 -0.236 1.00 0.10 C ATOM 0 H LEU A 48 -5.999 5.774 -4.424 1.00 0.06 H new ATOM 0 HA LEU A 48 -4.691 3.229 -4.271 1.00 0.06 H new ATOM 0 HB2 LEU A 48 -4.800 4.869 -2.468 1.00 0.08 H new ATOM 0 HB3 LEU A 48 -6.552 4.821 -2.496 1.00 0.08 H new ATOM 0 HG LEU A 48 -6.612 2.619 -1.594 1.00 0.08 H new ATOM 0 HD11 LEU A 48 -4.602 1.284 -1.203 1.00 0.08 H new ATOM 0 HD12 LEU A 48 -4.831 1.638 -2.932 1.00 0.08 H new ATOM 0 HD13 LEU A 48 -3.614 2.536 -1.994 1.00 0.08 H new ATOM 0 HD21 LEU A 48 -5.387 2.908 0.507 1.00 0.10 H new ATOM 0 HD22 LEU A 48 -4.435 4.219 -0.228 1.00 0.10 H new ATOM 0 HD23 LEU A 48 -6.189 4.414 0.003 1.00 0.10 H new ATOM 679 N GLU A 49 -7.905 3.435 -4.551 1.00 0.09 N ATOM 680 CA GLU A 49 -9.133 2.723 -4.814 1.00 0.12 C ATOM 681 C GLU A 49 -9.079 2.059 -6.168 1.00 0.12 C ATOM 682 O GLU A 49 -9.915 1.237 -6.506 1.00 0.15 O ATOM 683 CB GLU A 49 -10.255 3.716 -4.740 1.00 0.17 C ATOM 684 CG GLU A 49 -10.554 4.107 -3.311 1.00 0.30 C ATOM 685 CD GLU A 49 -11.834 3.482 -2.800 1.00 0.99 C ATOM 686 OE1 GLU A 49 -12.822 4.216 -2.635 1.00 1.32 O ATOM 687 OE2 GLU A 49 -11.857 2.250 -2.575 1.00 1.49 O1- ATOM 0 H GLU A 49 -8.014 4.449 -4.527 1.00 0.09 H new ATOM 0 HA GLU A 49 -9.286 1.933 -4.079 1.00 0.12 H new ATOM 0 HB2 GLU A 49 -9.994 4.605 -5.315 1.00 0.17 H new ATOM 0 HB3 GLU A 49 -11.149 3.292 -5.197 1.00 0.17 H new ATOM 0 HG2 GLU A 49 -9.724 3.804 -2.673 1.00 0.30 H new ATOM 0 HG3 GLU A 49 -10.629 5.192 -3.242 1.00 0.30 H new ATOM 694 N GLN A 50 -8.080 2.447 -6.922 1.00 0.10 N ATOM 695 CA GLN A 50 -7.757 1.843 -8.191 1.00 0.11 C ATOM 696 C GLN A 50 -7.020 0.561 -7.977 1.00 0.10 C ATOM 697 O GLN A 50 -7.410 -0.505 -8.440 1.00 0.12 O ATOM 698 CB GLN A 50 -6.846 2.770 -8.954 1.00 0.11 C ATOM 699 CG GLN A 50 -7.550 3.535 -10.043 1.00 0.14 C ATOM 700 CD GLN A 50 -7.487 2.813 -11.376 1.00 0.21 C ATOM 701 OE1 GLN A 50 -7.366 1.487 -11.346 1.00 0.37 O flip ATOM 702 NE2 GLN A 50 -7.518 3.444 -12.429 1.00 0.20 N flip ATOM 0 H GLN A 50 -7.454 3.210 -6.664 1.00 0.10 H new ATOM 0 HA GLN A 50 -8.681 1.657 -8.738 1.00 0.11 H new ATOM 0 HB2 GLN A 50 -6.393 3.476 -8.258 1.00 0.11 H new ATOM 0 HB3 GLN A 50 -6.034 2.190 -9.393 1.00 0.11 H new ATOM 0 HG2 GLN A 50 -8.592 3.689 -9.763 1.00 0.14 H new ATOM 0 HG3 GLN A 50 -7.098 4.522 -10.143 1.00 0.14 H new ATOM 0 HE21 GLN A 50 -7.612 4.460 -12.412 1.00 0.20 H new ATOM 0 HE22 GLN A 50 -7.450 2.953 -13.320 1.00 0.20 H new ATOM 711 N ILE A 51 -5.936 0.714 -7.269 1.00 0.09 N ATOM 712 CA ILE A 51 -5.049 -0.366 -6.941 1.00 0.09 C ATOM 713 C ILE A 51 -5.792 -1.383 -6.114 1.00 0.11 C ATOM 714 O ILE A 51 -5.581 -2.583 -6.225 1.00 0.16 O ATOM 715 CB ILE A 51 -3.879 0.179 -6.133 1.00 0.08 C ATOM 716 CG1 ILE A 51 -3.358 1.453 -6.787 1.00 0.06 C ATOM 717 CG2 ILE A 51 -2.786 -0.865 -6.015 1.00 0.09 C ATOM 718 CD1 ILE A 51 -2.446 2.242 -5.895 1.00 0.06 C ATOM 0 H ILE A 51 -5.638 1.615 -6.895 1.00 0.09 H new ATOM 0 HA ILE A 51 -4.681 -0.833 -7.855 1.00 0.09 H new ATOM 0 HB ILE A 51 -4.216 0.420 -5.125 1.00 0.08 H new ATOM 0 HG12 ILE A 51 -2.826 1.193 -7.702 1.00 0.06 H new ATOM 0 HG13 ILE A 51 -4.203 2.078 -7.076 1.00 0.06 H new ATOM 0 HG21 ILE A 51 -1.957 -0.460 -5.435 1.00 0.09 H new ATOM 0 HG22 ILE A 51 -3.180 -1.750 -5.515 1.00 0.09 H new ATOM 0 HG23 ILE A 51 -2.434 -1.137 -7.010 1.00 0.09 H new ATOM 0 HD11 ILE A 51 -2.109 3.137 -6.419 1.00 0.06 H new ATOM 0 HD12 ILE A 51 -2.982 2.531 -4.991 1.00 0.06 H new ATOM 0 HD13 ILE A 51 -1.583 1.633 -5.626 1.00 0.06 H new ATOM 730 N LEU A 52 -6.679 -0.864 -5.291 1.00 0.09 N ATOM 731 CA LEU A 52 -7.535 -1.672 -4.461 1.00 0.10 C ATOM 732 C LEU A 52 -8.603 -2.338 -5.289 1.00 0.11 C ATOM 733 O LEU A 52 -8.856 -3.533 -5.147 1.00 0.13 O ATOM 734 CB LEU A 52 -8.162 -0.806 -3.397 1.00 0.10 C ATOM 735 CG LEU A 52 -7.195 -0.351 -2.327 1.00 0.09 C ATOM 736 CD1 LEU A 52 -7.838 0.727 -1.486 1.00 0.10 C ATOM 737 CD2 LEU A 52 -6.787 -1.539 -1.490 1.00 0.10 C ATOM 0 H LEU A 52 -6.824 0.140 -5.181 1.00 0.09 H new ATOM 0 HA LEU A 52 -6.938 -2.452 -3.988 1.00 0.10 H new ATOM 0 HB2 LEU A 52 -8.604 0.071 -3.870 1.00 0.10 H new ATOM 0 HB3 LEU A 52 -8.976 -1.358 -2.926 1.00 0.10 H new ATOM 0 HG LEU A 52 -6.299 0.071 -2.782 1.00 0.09 H new ATOM 0 HD11 LEU A 52 -7.139 1.053 -0.716 1.00 0.10 H new ATOM 0 HD12 LEU A 52 -8.101 1.574 -2.119 1.00 0.10 H new ATOM 0 HD13 LEU A 52 -8.739 0.333 -1.015 1.00 0.10 H new ATOM 0 HD21 LEU A 52 -6.090 -1.217 -0.717 1.00 0.10 H new ATOM 0 HD22 LEU A 52 -7.670 -1.976 -1.023 1.00 0.10 H new ATOM 0 HD23 LEU A 52 -6.306 -2.283 -2.125 1.00 0.10 H new ATOM 749 N ALA A 53 -9.196 -1.566 -6.177 1.00 0.12 N ATOM 750 CA ALA A 53 -10.199 -2.092 -7.099 1.00 0.14 C ATOM 751 C ALA A 53 -9.583 -3.231 -7.875 1.00 0.15 C ATOM 752 O ALA A 53 -10.228 -4.228 -8.203 1.00 0.18 O ATOM 753 CB ALA A 53 -10.674 -1.010 -8.053 1.00 0.16 C ATOM 0 H ALA A 53 -9.005 -0.570 -6.285 1.00 0.12 H new ATOM 0 HA ALA A 53 -11.063 -2.443 -6.535 1.00 0.14 H new ATOM 0 HB1 ALA A 53 -11.421 -1.424 -8.730 1.00 0.16 H new ATOM 0 HB2 ALA A 53 -11.115 -0.191 -7.484 1.00 0.16 H new ATOM 0 HB3 ALA A 53 -9.828 -0.637 -8.630 1.00 0.16 H new ATOM 759 N THR A 54 -8.304 -3.061 -8.126 1.00 0.15 N ATOM 760 CA THR A 54 -7.497 -4.034 -8.776 1.00 0.16 C ATOM 761 C THR A 54 -7.186 -5.200 -7.831 1.00 0.15 C ATOM 762 O THR A 54 -7.494 -6.339 -8.152 1.00 0.17 O ATOM 763 CB THR A 54 -6.223 -3.340 -9.285 1.00 0.18 C ATOM 764 OG1 THR A 54 -6.519 -2.616 -10.487 1.00 0.24 O ATOM 765 CG2 THR A 54 -5.083 -4.320 -9.527 1.00 0.24 C ATOM 0 H THR A 54 -7.796 -2.214 -7.871 1.00 0.15 H new ATOM 0 HA THR A 54 -8.028 -4.463 -9.626 1.00 0.16 H new ATOM 0 HB THR A 54 -5.889 -2.652 -8.508 1.00 0.18 H new ATOM 0 HG1 THR A 54 -6.888 -1.738 -10.257 1.00 0.24 H new ATOM 0 HG21 THR A 54 -4.208 -3.778 -9.885 1.00 0.24 H new ATOM 0 HG22 THR A 54 -4.838 -4.830 -8.595 1.00 0.24 H new ATOM 0 HG23 THR A 54 -5.386 -5.054 -10.274 1.00 0.24 H new ATOM 773 N SER A 55 -6.629 -4.909 -6.647 1.00 0.13 N ATOM 774 CA SER A 55 -6.261 -5.942 -5.681 1.00 0.13 C ATOM 775 C SER A 55 -7.409 -6.920 -5.414 1.00 0.11 C ATOM 776 O SER A 55 -7.203 -8.131 -5.398 1.00 0.13 O ATOM 777 CB SER A 55 -5.767 -5.312 -4.381 1.00 0.18 C ATOM 778 OG SER A 55 -6.614 -4.276 -3.953 1.00 0.90 O ATOM 0 H SER A 55 -6.424 -3.959 -6.338 1.00 0.13 H new ATOM 0 HA SER A 55 -5.447 -6.520 -6.119 1.00 0.13 H new ATOM 0 HB2 SER A 55 -5.706 -6.076 -3.606 1.00 0.18 H new ATOM 0 HB3 SER A 55 -4.759 -4.923 -4.525 1.00 0.18 H new ATOM 0 HG SER A 55 -7.489 -4.369 -4.384 1.00 0.90 H new ATOM 784 N ARG A 56 -8.621 -6.403 -5.238 1.00 0.10 N ATOM 785 CA ARG A 56 -9.782 -7.252 -4.998 1.00 0.10 C ATOM 786 C ARG A 56 -10.073 -8.106 -6.228 1.00 0.12 C ATOM 787 O ARG A 56 -10.367 -9.294 -6.112 1.00 0.17 O ATOM 788 CB ARG A 56 -10.994 -6.389 -4.672 1.00 0.11 C ATOM 789 CG ARG A 56 -10.719 -5.312 -3.642 1.00 0.14 C ATOM 790 CD ARG A 56 -11.567 -4.084 -3.915 1.00 0.17 C ATOM 791 NE ARG A 56 -11.291 -2.977 -2.998 1.00 1.28 N ATOM 792 CZ ARG A 56 -11.674 -1.713 -3.212 1.00 1.63 C ATOM 793 NH1 ARG A 56 -12.354 -1.399 -4.307 1.00 1.09 N1+ ATOM 794 NH2 ARG A 56 -11.391 -0.768 -2.319 1.00 2.73 N ATOM 0 H ARG A 56 -8.824 -5.404 -5.257 1.00 0.10 H new ATOM 0 HA ARG A 56 -9.570 -7.909 -4.154 1.00 0.10 H new ATOM 0 HB2 ARG A 56 -11.351 -5.919 -5.589 1.00 0.11 H new ATOM 0 HB3 ARG A 56 -11.797 -7.030 -4.308 1.00 0.11 H new ATOM 0 HG2 ARG A 56 -10.932 -5.693 -2.643 1.00 0.14 H new ATOM 0 HG3 ARG A 56 -9.663 -5.043 -3.662 1.00 0.14 H new ATOM 0 HD2 ARG A 56 -11.394 -3.751 -4.938 1.00 0.17 H new ATOM 0 HD3 ARG A 56 -12.620 -4.354 -3.841 1.00 0.17 H new ATOM 0 HE ARG A 56 -10.775 -3.182 -2.143 1.00 1.28 H new ATOM 0 HH11 ARG A 56 -12.586 -2.122 -4.988 1.00 1.09 H new ATOM 0 HH12 ARG A 56 -12.645 -0.435 -4.468 1.00 1.09 H new ATOM 0 HH21 ARG A 56 -10.881 -1.006 -1.469 1.00 2.73 H new ATOM 0 HH22 ARG A 56 -11.684 0.195 -2.485 1.00 2.73 H new ATOM 808 N SER A 57 -9.958 -7.491 -7.401 1.00 0.13 N ATOM 809 CA SER A 57 -10.175 -8.178 -8.664 1.00 0.17 C ATOM 810 C SER A 57 -9.159 -9.302 -8.852 1.00 0.18 C ATOM 811 O SER A 57 -9.486 -10.390 -9.330 1.00 0.22 O ATOM 812 CB SER A 57 -10.075 -7.178 -9.813 1.00 0.22 C ATOM 813 OG SER A 57 -10.299 -7.802 -11.066 1.00 0.55 O ATOM 0 H SER A 57 -9.713 -6.506 -7.500 1.00 0.13 H new ATOM 0 HA SER A 57 -11.171 -8.621 -8.656 1.00 0.17 H new ATOM 0 HB2 SER A 57 -10.804 -6.381 -9.667 1.00 0.22 H new ATOM 0 HB3 SER A 57 -9.089 -6.714 -9.808 1.00 0.22 H new ATOM 0 HG SER A 57 -10.230 -7.135 -11.781 1.00 0.55 H new ATOM 819 N ARG A 58 -7.923 -9.020 -8.460 1.00 0.18 N ATOM 820 CA ARG A 58 -6.826 -9.973 -8.564 1.00 0.21 C ATOM 821 C ARG A 58 -7.050 -11.155 -7.639 1.00 0.18 C ATOM 822 O ARG A 58 -6.646 -12.284 -7.922 1.00 0.22 O ATOM 823 CB ARG A 58 -5.547 -9.287 -8.141 1.00 0.24 C ATOM 824 CG ARG A 58 -5.302 -7.985 -8.826 1.00 0.27 C ATOM 825 CD ARG A 58 -4.387 -8.171 -10.001 1.00 0.37 C ATOM 826 NE ARG A 58 -3.075 -8.696 -9.634 1.00 1.25 N ATOM 827 CZ ARG A 58 -1.992 -8.565 -10.398 1.00 1.56 C ATOM 828 NH1 ARG A 58 -2.090 -7.998 -11.595 1.00 1.28 N1+ ATOM 829 NH2 ARG A 58 -0.817 -9.006 -9.967 1.00 2.50 N ATOM 0 H ARG A 58 -7.653 -8.122 -8.060 1.00 0.18 H new ATOM 0 HA ARG A 58 -6.768 -10.326 -9.594 1.00 0.21 H new ATOM 0 HB2 ARG A 58 -5.575 -9.120 -7.064 1.00 0.24 H new ATOM 0 HB3 ARG A 58 -4.707 -9.953 -8.338 1.00 0.24 H new ATOM 0 HG2 ARG A 58 -6.249 -7.559 -9.159 1.00 0.27 H new ATOM 0 HG3 ARG A 58 -4.863 -7.276 -8.125 1.00 0.27 H new ATOM 0 HD2 ARG A 58 -4.856 -8.849 -10.714 1.00 0.37 H new ATOM 0 HD3 ARG A 58 -4.259 -7.215 -10.508 1.00 0.37 H new ATOM 0 HE ARG A 58 -2.983 -9.189 -8.746 1.00 1.25 H new ATOM 0 HH11 ARG A 58 -2.994 -7.663 -11.928 1.00 1.28 H new ATOM 0 HH12 ARG A 58 -1.261 -7.897 -12.181 1.00 1.28 H new ATOM 0 HH21 ARG A 58 -0.743 -9.446 -9.050 1.00 2.50 H new ATOM 0 HH22 ARG A 58 0.012 -8.905 -10.553 1.00 2.50 H new ATOM 843 N GLY A 59 -7.711 -10.868 -6.534 1.00 0.14 N ATOM 844 CA GLY A 59 -7.927 -11.860 -5.504 1.00 0.15 C ATOM 845 C GLY A 59 -6.987 -11.650 -4.338 1.00 0.18 C ATOM 846 O GLY A 59 -6.802 -12.534 -3.500 1.00 0.24 O ATOM 0 H GLY A 59 -8.108 -9.951 -6.328 1.00 0.14 H new ATOM 0 HA2 GLY A 59 -8.959 -11.809 -5.157 1.00 0.15 H new ATOM 0 HA3 GLY A 59 -7.779 -12.857 -5.919 1.00 0.15 H new ATOM 850 N TYR A 60 -6.404 -10.460 -4.288 1.00 0.16 N ATOM 851 CA TYR A 60 -5.529 -10.070 -3.202 1.00 0.17 C ATOM 852 C TYR A 60 -6.366 -9.856 -1.954 1.00 0.15 C ATOM 853 O TYR A 60 -6.051 -10.359 -0.877 1.00 0.18 O ATOM 854 CB TYR A 60 -4.801 -8.776 -3.565 1.00 0.16 C ATOM 855 CG TYR A 60 -3.624 -8.950 -4.506 1.00 0.18 C ATOM 856 CD1 TYR A 60 -3.633 -8.430 -5.795 1.00 0.27 C ATOM 857 CD2 TYR A 60 -2.513 -9.667 -4.108 1.00 0.45 C ATOM 858 CE1 TYR A 60 -2.560 -8.627 -6.651 1.00 0.26 C ATOM 859 CE2 TYR A 60 -1.444 -9.863 -4.940 1.00 0.51 C ATOM 860 CZ TYR A 60 -1.470 -9.191 -6.249 1.00 0.28 C ATOM 861 OH TYR A 60 -0.391 -9.547 -7.051 1.00 0.35 O ATOM 0 H TYR A 60 -6.527 -9.741 -5.001 1.00 0.16 H new ATOM 0 HA TYR A 60 -4.790 -10.851 -3.022 1.00 0.17 H new ATOM 0 HB2 TYR A 60 -5.515 -8.090 -4.022 1.00 0.16 H new ATOM 0 HB3 TYR A 60 -4.448 -8.305 -2.648 1.00 0.16 H new ATOM 0 HD1 TYR A 60 -4.488 -7.864 -6.135 1.00 0.27 H new ATOM 0 HD2 TYR A 60 -2.487 -10.085 -3.112 1.00 0.45 H new ATOM 0 HE1 TYR A 60 -2.638 -8.301 -7.678 1.00 0.26 H new ATOM 0 HE2 TYR A 60 -0.613 -10.487 -4.647 1.00 0.51 H new ATOM 0 HH TYR A 60 0.307 -9.957 -6.498 1.00 0.35 H new ATOM 871 N ILE A 61 -7.450 -9.113 -2.133 1.00 0.12 N ATOM 872 CA ILE A 61 -8.344 -8.767 -1.059 1.00 0.12 C ATOM 873 C ILE A 61 -9.789 -8.806 -1.497 1.00 0.11 C ATOM 874 O ILE A 61 -10.133 -9.256 -2.593 1.00 0.11 O ATOM 875 CB ILE A 61 -8.093 -7.341 -0.598 1.00 0.10 C ATOM 876 CG1 ILE A 61 -7.945 -6.448 -1.827 1.00 0.09 C ATOM 877 CG2 ILE A 61 -6.871 -7.273 0.304 1.00 0.11 C ATOM 878 CD1 ILE A 61 -8.155 -4.985 -1.540 1.00 0.11 C ATOM 0 H ILE A 61 -7.727 -8.735 -3.039 1.00 0.12 H new ATOM 0 HA ILE A 61 -8.160 -9.493 -0.267 1.00 0.12 H new ATOM 0 HB ILE A 61 -8.937 -6.987 -0.007 1.00 0.10 H new ATOM 0 HG12 ILE A 61 -6.950 -6.587 -2.249 1.00 0.09 H new ATOM 0 HG13 ILE A 61 -8.660 -6.767 -2.585 1.00 0.09 H new ATOM 0 HG21 ILE A 61 -6.710 -6.243 0.622 1.00 0.11 H new ATOM 0 HG22 ILE A 61 -7.030 -7.902 1.180 1.00 0.11 H new ATOM 0 HG23 ILE A 61 -5.996 -7.625 -0.242 1.00 0.11 H new ATOM 0 HD11 ILE A 61 -8.034 -4.413 -2.460 1.00 0.11 H new ATOM 0 HD12 ILE A 61 -9.160 -4.832 -1.147 1.00 0.11 H new ATOM 0 HD13 ILE A 61 -7.423 -4.650 -0.805 1.00 0.11 H new ATOM 890 N THR A 62 -10.610 -8.303 -0.609 1.00 0.12 N ATOM 891 CA THR A 62 -12.001 -8.056 -0.863 1.00 0.12 C ATOM 892 C THR A 62 -12.362 -6.668 -0.361 1.00 0.13 C ATOM 893 O THR A 62 -11.920 -6.276 0.714 1.00 0.13 O ATOM 894 CB THR A 62 -12.877 -9.098 -0.159 1.00 0.14 C ATOM 895 OG1 THR A 62 -13.078 -10.241 -1.002 1.00 0.16 O ATOM 896 CG2 THR A 62 -14.203 -8.501 0.277 1.00 0.16 C ATOM 0 H THR A 62 -10.318 -8.048 0.335 1.00 0.12 H new ATOM 0 HA THR A 62 -12.179 -8.124 -1.936 1.00 0.12 H new ATOM 0 HB THR A 62 -12.354 -9.425 0.740 1.00 0.14 H new ATOM 0 HG1 THR A 62 -13.638 -10.897 -0.536 1.00 0.16 H new ATOM 0 HG21 THR A 62 -14.801 -9.266 0.773 1.00 0.16 H new ATOM 0 HG22 THR A 62 -14.022 -7.678 0.968 1.00 0.16 H new ATOM 0 HG23 THR A 62 -14.740 -8.130 -0.596 1.00 0.16 H new ATOM 904 N GLY A 63 -13.146 -5.947 -1.151 1.00 0.15 N ATOM 905 CA GLY A 63 -13.647 -4.639 -0.766 1.00 0.17 C ATOM 906 C GLY A 63 -12.643 -3.788 -0.015 1.00 0.17 C ATOM 907 O GLY A 63 -11.506 -3.597 -0.453 1.00 0.24 O ATOM 0 H GLY A 63 -13.451 -6.254 -2.075 1.00 0.15 H new ATOM 0 HA2 GLY A 63 -13.962 -4.104 -1.662 1.00 0.17 H new ATOM 0 HA3 GLY A 63 -14.533 -4.770 -0.145 1.00 0.17 H new ATOM 911 N ASP A 64 -13.067 -3.300 1.131 1.00 0.14 N ATOM 912 CA ASP A 64 -12.222 -2.491 1.986 1.00 0.14 C ATOM 913 C ASP A 64 -11.584 -3.343 3.070 1.00 0.11 C ATOM 914 O ASP A 64 -10.980 -2.827 4.002 1.00 0.13 O ATOM 915 CB ASP A 64 -13.029 -1.371 2.632 1.00 0.19 C ATOM 916 CG ASP A 64 -14.150 -1.884 3.519 1.00 1.30 C ATOM 917 OD1 ASP A 64 -14.438 -1.238 4.548 1.00 2.21 O ATOM 918 OD2 ASP A 64 -14.755 -2.930 3.192 1.00 1.57 O1- ATOM 0 H ASP A 64 -14.007 -3.452 1.497 1.00 0.14 H new ATOM 0 HA ASP A 64 -11.438 -2.056 1.366 1.00 0.14 H new ATOM 0 HB2 ASP A 64 -12.362 -0.745 3.224 1.00 0.19 H new ATOM 0 HB3 ASP A 64 -13.451 -0.738 1.852 1.00 0.19 H new ATOM 923 N GLN A 65 -11.714 -4.653 2.926 1.00 0.10 N ATOM 924 CA GLN A 65 -11.136 -5.610 3.848 1.00 0.10 C ATOM 925 C GLN A 65 -9.642 -5.752 3.626 1.00 0.08 C ATOM 926 O GLN A 65 -9.096 -6.837 3.690 1.00 0.09 O ATOM 927 CB GLN A 65 -11.810 -6.960 3.726 1.00 0.11 C ATOM 928 CG GLN A 65 -13.285 -6.854 3.435 1.00 0.16 C ATOM 929 CD GLN A 65 -14.122 -6.545 4.643 1.00 0.28 C ATOM 930 OE1 GLN A 65 -14.541 -7.436 5.380 1.00 0.66 O ATOM 931 NE2 GLN A 65 -14.402 -5.275 4.830 1.00 0.34 N ATOM 0 H GLN A 65 -12.229 -5.082 2.158 1.00 0.10 H new ATOM 0 HA GLN A 65 -11.300 -5.230 4.856 1.00 0.10 H new ATOM 0 HB2 GLN A 65 -11.328 -7.531 2.932 1.00 0.11 H new ATOM 0 HB3 GLN A 65 -11.666 -7.517 4.652 1.00 0.11 H new ATOM 0 HG2 GLN A 65 -13.443 -6.077 2.687 1.00 0.16 H new ATOM 0 HG3 GLN A 65 -13.628 -7.792 2.998 1.00 0.16 H new ATOM 0 HE21 GLN A 65 -14.031 -4.572 4.191 1.00 0.34 H new ATOM 0 HE22 GLN A 65 -14.990 -4.993 5.614 1.00 0.34 H new ATOM 940 N TYR A 66 -9.009 -4.675 3.279 1.00 0.07 N ATOM 941 CA TYR A 66 -7.589 -4.685 3.034 1.00 0.06 C ATOM 942 C TYR A 66 -6.885 -4.003 4.175 1.00 0.05 C ATOM 943 O TYR A 66 -7.513 -3.326 4.976 1.00 0.05 O ATOM 944 CB TYR A 66 -7.254 -3.961 1.744 1.00 0.07 C ATOM 945 CG TYR A 66 -7.625 -2.496 1.754 1.00 0.07 C ATOM 946 CD1 TYR A 66 -6.669 -1.521 1.991 1.00 0.08 C ATOM 947 CD2 TYR A 66 -8.930 -2.093 1.525 1.00 0.08 C ATOM 948 CE1 TYR A 66 -7.004 -0.182 1.999 1.00 0.09 C ATOM 949 CE2 TYR A 66 -9.278 -0.756 1.535 1.00 0.09 C ATOM 950 CZ TYR A 66 -8.314 0.194 1.772 1.00 0.09 C ATOM 951 OH TYR A 66 -8.663 1.525 1.773 1.00 0.11 O ATOM 0 H TYR A 66 -9.454 -3.765 3.156 1.00 0.07 H new ATOM 0 HA TYR A 66 -7.261 -5.721 2.948 1.00 0.06 H new ATOM 0 HB2 TYR A 66 -6.185 -4.054 1.553 1.00 0.07 H new ATOM 0 HB3 TYR A 66 -7.770 -4.451 0.918 1.00 0.07 H new ATOM 0 HD1 TYR A 66 -5.645 -1.814 2.172 1.00 0.08 H new ATOM 0 HD2 TYR A 66 -9.689 -2.837 1.335 1.00 0.08 H new ATOM 0 HE1 TYR A 66 -6.247 0.567 2.181 1.00 0.09 H new ATOM 0 HE2 TYR A 66 -10.301 -0.459 1.358 1.00 0.09 H new ATOM 0 HH TYR A 66 -7.855 2.075 1.709 1.00 0.11 H new ATOM 961 N ILE A 67 -5.592 -4.172 4.245 1.00 0.05 N ATOM 962 CA ILE A 67 -4.813 -3.472 5.226 1.00 0.05 C ATOM 963 C ILE A 67 -3.646 -2.794 4.564 1.00 0.05 C ATOM 964 O ILE A 67 -2.655 -3.408 4.228 1.00 0.06 O ATOM 965 CB ILE A 67 -4.296 -4.405 6.325 1.00 0.05 C ATOM 966 CG1 ILE A 67 -5.458 -4.987 7.108 1.00 0.06 C ATOM 967 CG2 ILE A 67 -3.328 -3.663 7.237 1.00 0.06 C ATOM 968 CD1 ILE A 67 -5.034 -6.010 8.119 1.00 0.07 C ATOM 0 H ILE A 67 -5.057 -4.789 3.634 1.00 0.05 H new ATOM 0 HA ILE A 67 -5.466 -2.733 5.691 1.00 0.05 H new ATOM 0 HB ILE A 67 -3.754 -5.231 5.865 1.00 0.05 H new ATOM 0 HG12 ILE A 67 -5.986 -4.180 7.616 1.00 0.06 H new ATOM 0 HG13 ILE A 67 -6.164 -5.442 6.414 1.00 0.06 H new ATOM 0 HG21 ILE A 67 -2.969 -4.339 8.013 1.00 0.06 H new ATOM 0 HG22 ILE A 67 -2.483 -3.300 6.652 1.00 0.06 H new ATOM 0 HG23 ILE A 67 -3.839 -2.818 7.699 1.00 0.06 H new ATOM 0 HD11 ILE A 67 -5.911 -6.387 8.645 1.00 0.07 H new ATOM 0 HD12 ILE A 67 -4.532 -6.835 7.613 1.00 0.07 H new ATOM 0 HD13 ILE A 67 -4.351 -5.553 8.835 1.00 0.07 H new ATOM 980 N LEU A 68 -3.771 -1.531 4.373 1.00 0.05 N ATOM 981 CA LEU A 68 -2.730 -0.778 3.735 1.00 0.06 C ATOM 982 C LEU A 68 -1.851 -0.142 4.810 1.00 0.07 C ATOM 983 O LEU A 68 -2.313 0.084 5.925 1.00 0.11 O ATOM 984 CB LEU A 68 -3.384 0.254 2.850 1.00 0.06 C ATOM 985 CG LEU A 68 -2.460 1.241 2.175 1.00 0.07 C ATOM 986 CD1 LEU A 68 -1.867 0.638 0.917 1.00 0.09 C ATOM 987 CD2 LEU A 68 -3.210 2.514 1.871 1.00 0.10 C ATOM 0 H LEU A 68 -4.587 -0.985 4.648 1.00 0.05 H new ATOM 0 HA LEU A 68 -2.090 -1.409 3.119 1.00 0.06 H new ATOM 0 HB2 LEU A 68 -3.950 -0.267 2.078 1.00 0.06 H new ATOM 0 HB3 LEU A 68 -4.102 0.813 3.450 1.00 0.06 H new ATOM 0 HG LEU A 68 -1.635 1.479 2.847 1.00 0.07 H new ATOM 0 HD11 LEU A 68 -1.204 1.362 0.444 1.00 0.09 H new ATOM 0 HD12 LEU A 68 -1.301 -0.257 1.174 1.00 0.09 H new ATOM 0 HD13 LEU A 68 -2.669 0.375 0.227 1.00 0.09 H new ATOM 0 HD21 LEU A 68 -2.541 3.223 1.384 1.00 0.10 H new ATOM 0 HD22 LEU A 68 -4.048 2.294 1.210 1.00 0.10 H new ATOM 0 HD23 LEU A 68 -3.584 2.946 2.799 1.00 0.10 H new ATOM 999 N GLU A 69 -0.587 0.106 4.507 1.00 0.07 N ATOM 1000 CA GLU A 69 0.314 0.708 5.482 1.00 0.08 C ATOM 1001 C GLU A 69 1.344 1.601 4.829 1.00 0.08 C ATOM 1002 O GLU A 69 1.828 1.315 3.735 1.00 0.09 O ATOM 1003 CB GLU A 69 1.025 -0.377 6.283 1.00 0.11 C ATOM 1004 CG GLU A 69 0.334 -0.714 7.590 1.00 0.17 C ATOM 1005 CD GLU A 69 0.511 0.378 8.630 1.00 0.42 C ATOM 1006 OE1 GLU A 69 1.153 0.114 9.671 1.00 0.93 O ATOM 1007 OE2 GLU A 69 0.024 1.509 8.413 1.00 0.76 O1- ATOM 0 H GLU A 69 -0.162 -0.097 3.602 1.00 0.07 H new ATOM 0 HA GLU A 69 -0.296 1.323 6.144 1.00 0.08 H new ATOM 0 HB2 GLU A 69 1.096 -1.279 5.675 1.00 0.11 H new ATOM 0 HB3 GLU A 69 2.045 -0.054 6.493 1.00 0.11 H new ATOM 0 HG2 GLU A 69 -0.729 -0.871 7.407 1.00 0.17 H new ATOM 0 HG3 GLU A 69 0.732 -1.651 7.978 1.00 0.17 H new ATOM 1014 N ARG A 70 1.661 2.694 5.509 1.00 0.10 N ATOM 1015 CA ARG A 70 2.735 3.574 5.082 1.00 0.10 C ATOM 1016 C ARG A 70 4.070 2.904 5.300 1.00 0.09 C ATOM 1017 O ARG A 70 4.315 2.309 6.349 1.00 0.10 O ATOM 1018 CB ARG A 70 2.715 4.893 5.845 1.00 0.14 C ATOM 1019 CG ARG A 70 1.351 5.533 5.923 1.00 0.40 C ATOM 1020 CD ARG A 70 0.640 5.200 7.228 1.00 0.30 C ATOM 1021 NE ARG A 70 -0.536 6.040 7.443 1.00 0.84 N ATOM 1022 CZ ARG A 70 -1.474 5.795 8.363 1.00 1.21 C ATOM 1023 NH1 ARG A 70 -1.362 4.742 9.168 1.00 1.48 N1+ ATOM 1024 NH2 ARG A 70 -2.520 6.605 8.477 1.00 1.74 N ATOM 0 H ARG A 70 1.187 2.992 6.362 1.00 0.10 H new ATOM 0 HA ARG A 70 2.586 3.782 4.022 1.00 0.10 H new ATOM 0 HB2 ARG A 70 3.084 4.722 6.856 1.00 0.14 H new ATOM 0 HB3 ARG A 70 3.405 5.588 5.367 1.00 0.14 H new ATOM 0 HG2 ARG A 70 1.452 6.614 5.830 1.00 0.40 H new ATOM 0 HG3 ARG A 70 0.744 5.196 5.083 1.00 0.40 H new ATOM 0 HD2 ARG A 70 0.340 4.152 7.220 1.00 0.30 H new ATOM 0 HD3 ARG A 70 1.332 5.327 8.060 1.00 0.30 H new ATOM 0 HE ARG A 70 -0.648 6.865 6.854 1.00 0.84 H new ATOM 0 HH11 ARG A 70 -0.559 4.119 9.084 1.00 1.48 H new ATOM 0 HH12 ARG A 70 -2.079 4.558 9.869 1.00 1.48 H new ATOM 0 HH21 ARG A 70 -2.608 7.414 7.862 1.00 1.74 H new ATOM 0 HH22 ARG A 70 -3.236 6.418 9.179 1.00 1.74 H new ATOM 1038 N VAL A 71 4.924 3.001 4.307 1.00 0.07 N ATOM 1039 CA VAL A 71 6.182 2.300 4.329 1.00 0.07 C ATOM 1040 C VAL A 71 7.351 3.223 4.061 1.00 0.07 C ATOM 1041 O VAL A 71 8.195 3.397 4.924 1.00 0.08 O ATOM 1042 CB VAL A 71 6.169 1.181 3.292 1.00 0.08 C ATOM 1043 CG1 VAL A 71 7.455 0.387 3.327 1.00 0.07 C ATOM 1044 CG2 VAL A 71 4.970 0.282 3.511 1.00 0.11 C ATOM 0 H VAL A 71 4.767 3.563 3.470 1.00 0.07 H new ATOM 0 HA VAL A 71 6.308 1.884 5.329 1.00 0.07 H new ATOM 0 HB VAL A 71 6.090 1.631 2.302 1.00 0.08 H new ATOM 0 HG11 VAL A 71 7.415 -0.403 2.577 1.00 0.07 H new ATOM 0 HG12 VAL A 71 8.296 1.047 3.115 1.00 0.07 H new ATOM 0 HG13 VAL A 71 7.582 -0.056 4.315 1.00 0.07 H new ATOM 0 HG21 VAL A 71 4.970 -0.513 2.765 1.00 0.11 H new ATOM 0 HG22 VAL A 71 5.020 -0.155 4.508 1.00 0.11 H new ATOM 0 HG23 VAL A 71 4.055 0.867 3.417 1.00 0.11 H new ATOM 1054 N ASN A 72 7.398 3.820 2.880 1.00 0.06 N ATOM 1055 CA ASN A 72 8.591 4.549 2.469 1.00 0.07 C ATOM 1056 C ASN A 72 8.257 5.761 1.625 1.00 0.07 C ATOM 1057 O ASN A 72 7.170 5.859 1.066 1.00 0.08 O ATOM 1058 CB ASN A 72 9.480 3.608 1.680 1.00 0.10 C ATOM 1059 CG ASN A 72 10.883 4.122 1.426 1.00 0.12 C ATOM 1060 OD1 ASN A 72 11.113 4.927 0.536 1.00 0.13 O ATOM 1061 ND2 ASN A 72 11.838 3.611 2.180 1.00 0.14 N ATOM 0 H ASN A 72 6.639 3.816 2.199 1.00 0.06 H new ATOM 0 HA ASN A 72 9.100 4.909 3.363 1.00 0.07 H new ATOM 0 HB2 ASN A 72 9.547 2.660 2.214 1.00 0.10 H new ATOM 0 HB3 ASN A 72 9.005 3.401 0.721 1.00 0.10 H new ATOM 0 HD21 ASN A 72 12.809 3.886 2.029 1.00 0.14 H new ATOM 0 HD22 ASN A 72 11.605 2.941 2.913 1.00 0.14 H new ATOM 1068 N ILE A 73 9.200 6.681 1.542 1.00 0.08 N ATOM 1069 CA ILE A 73 9.087 7.800 0.618 1.00 0.08 C ATOM 1070 C ILE A 73 10.284 7.815 -0.323 1.00 0.09 C ATOM 1071 O ILE A 73 11.410 8.105 0.083 1.00 0.11 O ATOM 1072 CB ILE A 73 8.973 9.176 1.316 1.00 0.08 C ATOM 1073 CG1 ILE A 73 7.656 9.317 2.077 1.00 0.08 C ATOM 1074 CG2 ILE A 73 9.079 10.284 0.283 1.00 0.09 C ATOM 1075 CD1 ILE A 73 7.548 10.611 2.860 1.00 0.10 C ATOM 0 H ILE A 73 10.053 6.678 2.102 1.00 0.08 H new ATOM 0 HA ILE A 73 8.158 7.647 0.068 1.00 0.08 H new ATOM 0 HB ILE A 73 9.789 9.253 2.035 1.00 0.08 H new ATOM 0 HG12 ILE A 73 6.828 9.259 1.370 1.00 0.08 H new ATOM 0 HG13 ILE A 73 7.549 8.476 2.763 1.00 0.08 H new ATOM 0 HG21 ILE A 73 8.998 11.252 0.778 1.00 0.09 H new ATOM 0 HG22 ILE A 73 10.040 10.216 -0.226 1.00 0.09 H new ATOM 0 HG23 ILE A 73 8.275 10.181 -0.445 1.00 0.09 H new ATOM 0 HD11 ILE A 73 6.588 10.645 3.376 1.00 0.10 H new ATOM 0 HD12 ILE A 73 8.355 10.662 3.591 1.00 0.10 H new ATOM 0 HD13 ILE A 73 7.623 11.457 2.177 1.00 0.10 H new ATOM 1087 N VAL A 74 10.032 7.484 -1.576 1.00 0.10 N ATOM 1088 CA VAL A 74 11.073 7.498 -2.596 1.00 0.13 C ATOM 1089 C VAL A 74 10.758 8.569 -3.617 1.00 0.15 C ATOM 1090 O VAL A 74 9.789 8.435 -4.360 1.00 0.15 O ATOM 1091 CB VAL A 74 11.206 6.138 -3.321 1.00 0.15 C ATOM 1092 CG1 VAL A 74 12.169 6.242 -4.496 1.00 0.18 C ATOM 1093 CG2 VAL A 74 11.667 5.055 -2.365 1.00 0.24 C ATOM 0 H VAL A 74 9.113 7.201 -1.916 1.00 0.10 H new ATOM 0 HA VAL A 74 12.019 7.702 -2.094 1.00 0.13 H new ATOM 0 HB VAL A 74 10.221 5.868 -3.700 1.00 0.15 H new ATOM 0 HG11 VAL A 74 12.246 5.273 -4.990 1.00 0.18 H new ATOM 0 HG12 VAL A 74 11.799 6.983 -5.205 1.00 0.18 H new ATOM 0 HG13 VAL A 74 13.152 6.544 -4.135 1.00 0.18 H new ATOM 0 HG21 VAL A 74 11.752 4.109 -2.900 1.00 0.24 H new ATOM 0 HG22 VAL A 74 12.638 5.326 -1.949 1.00 0.24 H new ATOM 0 HG23 VAL A 74 10.943 4.951 -1.557 1.00 0.24 H new ATOM 1103 N ASN A 75 11.540 9.648 -3.620 1.00 0.20 N ATOM 1104 CA ASN A 75 11.329 10.764 -4.551 1.00 0.25 C ATOM 1105 C ASN A 75 10.022 11.494 -4.210 1.00 0.20 C ATOM 1106 O ASN A 75 9.599 12.427 -4.892 1.00 0.25 O ATOM 1107 CB ASN A 75 11.303 10.193 -5.988 1.00 0.29 C ATOM 1108 CG ASN A 75 10.609 11.065 -7.017 1.00 0.33 C ATOM 1109 OD1 ASN A 75 9.287 10.963 -7.079 1.00 0.39 O flip ATOM 1110 ND2 ASN A 75 11.246 11.846 -7.725 1.00 0.31 N flip ATOM 0 H ASN A 75 12.329 9.776 -2.987 1.00 0.20 H new ATOM 0 HA ASN A 75 12.136 11.492 -4.470 1.00 0.25 H new ATOM 0 HB2 ASN A 75 12.329 10.023 -6.313 1.00 0.29 H new ATOM 0 HB3 ASN A 75 10.810 9.221 -5.967 1.00 0.29 H new ATOM 0 HD21 ASN A 75 12.262 11.893 -7.646 1.00 0.31 H new ATOM 0 HD22 ASN A 75 10.758 12.445 -8.390 1.00 0.31 H new ATOM 1117 N GLY A 76 9.446 11.140 -3.079 1.00 0.13 N ATOM 1118 CA GLY A 76 8.128 11.625 -2.756 1.00 0.10 C ATOM 1119 C GLY A 76 7.034 10.753 -3.347 1.00 0.09 C ATOM 1120 O GLY A 76 5.886 11.165 -3.419 1.00 0.11 O ATOM 0 H GLY A 76 9.866 10.527 -2.380 1.00 0.13 H new ATOM 0 HA2 GLY A 76 8.013 11.665 -1.673 1.00 0.10 H new ATOM 0 HA3 GLY A 76 8.017 12.644 -3.126 1.00 0.10 H new ATOM 1124 N ASN A 77 7.390 9.542 -3.758 1.00 0.09 N ATOM 1125 CA ASN A 77 6.443 8.603 -4.359 1.00 0.10 C ATOM 1126 C ASN A 77 5.853 7.677 -3.311 1.00 0.09 C ATOM 1127 O ASN A 77 5.658 6.499 -3.582 1.00 0.10 O ATOM 1128 CB ASN A 77 7.104 7.767 -5.455 1.00 0.14 C ATOM 1129 CG ASN A 77 7.275 8.520 -6.755 1.00 0.23 C ATOM 1130 OD1 ASN A 77 6.531 9.453 -7.052 1.00 0.38 O ATOM 1131 ND2 ASN A 77 8.249 8.112 -7.549 1.00 0.36 N ATOM 0 H ASN A 77 8.341 9.181 -3.685 1.00 0.09 H new ATOM 0 HA ASN A 77 5.645 9.198 -4.803 1.00 0.10 H new ATOM 0 HB2 ASN A 77 8.080 7.429 -5.107 1.00 0.14 H new ATOM 0 HB3 ASN A 77 6.504 6.875 -5.635 1.00 0.14 H new ATOM 0 HD21 ASN A 77 8.405 8.575 -8.444 1.00 0.36 H new ATOM 0 HD22 ASN A 77 8.845 7.334 -7.267 1.00 0.36 H new ATOM 1138 N GLY A 78 5.595 8.240 -2.127 1.00 0.07 N ATOM 1139 CA GLY A 78 5.243 7.471 -0.923 1.00 0.07 C ATOM 1140 C GLY A 78 4.649 6.104 -1.183 1.00 0.06 C ATOM 1141 O GLY A 78 3.555 5.971 -1.738 1.00 0.08 O ATOM 0 H GLY A 78 5.624 9.248 -1.973 1.00 0.07 H new ATOM 0 HA2 GLY A 78 6.139 7.350 -0.314 1.00 0.07 H new ATOM 0 HA3 GLY A 78 4.533 8.052 -0.335 1.00 0.07 H new ATOM 1145 N TYR A 79 5.380 5.096 -0.758 1.00 0.06 N ATOM 1146 CA TYR A 79 5.019 3.715 -1.010 1.00 0.05 C ATOM 1147 C TYR A 79 4.204 3.162 0.131 1.00 0.06 C ATOM 1148 O TYR A 79 4.509 3.379 1.309 1.00 0.06 O ATOM 1149 CB TYR A 79 6.261 2.852 -1.234 1.00 0.06 C ATOM 1150 CG TYR A 79 6.932 3.088 -2.570 1.00 0.07 C ATOM 1151 CD1 TYR A 79 7.001 2.082 -3.527 1.00 0.09 C ATOM 1152 CD2 TYR A 79 7.496 4.318 -2.878 1.00 0.11 C ATOM 1153 CE1 TYR A 79 7.607 2.290 -4.735 1.00 0.13 C ATOM 1154 CE2 TYR A 79 8.104 4.543 -4.092 1.00 0.15 C ATOM 1155 CZ TYR A 79 8.160 3.525 -5.023 1.00 0.15 C ATOM 1156 OH TYR A 79 8.776 3.740 -6.234 1.00 0.19 O ATOM 0 H TYR A 79 6.243 5.210 -0.227 1.00 0.06 H new ATOM 0 HA TYR A 79 4.416 3.690 -1.918 1.00 0.05 H new ATOM 0 HB2 TYR A 79 6.978 3.049 -0.437 1.00 0.06 H new ATOM 0 HB3 TYR A 79 5.981 1.801 -1.158 1.00 0.06 H new ATOM 0 HD1 TYR A 79 6.567 1.117 -3.312 1.00 0.09 H new ATOM 0 HD2 TYR A 79 7.457 5.115 -2.150 1.00 0.11 H new ATOM 0 HE1 TYR A 79 7.654 1.493 -5.462 1.00 0.13 H new ATOM 0 HE2 TYR A 79 8.534 5.508 -4.315 1.00 0.15 H new ATOM 0 HH TYR A 79 9.108 4.661 -6.273 1.00 0.19 H new ATOM 1166 N TYR A 80 3.169 2.454 -0.241 1.00 0.07 N ATOM 1167 CA TYR A 80 2.253 1.867 0.697 1.00 0.07 C ATOM 1168 C TYR A 80 2.180 0.374 0.468 1.00 0.09 C ATOM 1169 O TYR A 80 2.146 -0.076 -0.669 1.00 0.13 O ATOM 1170 CB TYR A 80 0.870 2.477 0.509 1.00 0.07 C ATOM 1171 CG TYR A 80 0.700 3.854 1.097 1.00 0.07 C ATOM 1172 CD1 TYR A 80 1.186 4.959 0.418 1.00 0.09 C ATOM 1173 CD2 TYR A 80 0.084 4.054 2.330 1.00 0.09 C ATOM 1174 CE1 TYR A 80 1.069 6.227 0.942 1.00 0.11 C ATOM 1175 CE2 TYR A 80 -0.043 5.326 2.858 1.00 0.11 C ATOM 1176 CZ TYR A 80 0.318 6.373 2.200 1.00 0.11 C ATOM 1177 OH TYR A 80 0.347 7.676 2.676 1.00 0.16 O ATOM 0 H TYR A 80 2.937 2.268 -1.217 1.00 0.07 H new ATOM 0 HA TYR A 80 2.601 2.062 1.711 1.00 0.07 H new ATOM 0 HB2 TYR A 80 0.651 2.524 -0.558 1.00 0.07 H new ATOM 0 HB3 TYR A 80 0.131 1.812 0.957 1.00 0.07 H new ATOM 0 HD1 TYR A 80 1.666 4.824 -0.540 1.00 0.09 H new ATOM 0 HD2 TYR A 80 -0.299 3.207 2.880 1.00 0.09 H new ATOM 0 HE1 TYR A 80 1.511 7.081 0.450 1.00 0.11 H new ATOM 0 HE2 TYR A 80 -0.456 5.445 3.849 1.00 0.11 H new ATOM 0 HH TYR A 80 -0.074 8.273 2.022 1.00 0.16 H new ATOM 1187 N ASN A 81 2.150 -0.392 1.532 1.00 0.10 N ATOM 1188 CA ASN A 81 1.988 -1.828 1.386 1.00 0.14 C ATOM 1189 C ASN A 81 0.535 -2.179 1.538 1.00 0.08 C ATOM 1190 O ASN A 81 -0.167 -1.612 2.370 1.00 0.11 O ATOM 1191 CB ASN A 81 2.788 -2.635 2.416 1.00 0.32 C ATOM 1192 CG ASN A 81 4.284 -2.536 2.241 1.00 0.60 C ATOM 1193 OD1 ASN A 81 4.773 -2.185 1.178 1.00 1.56 O ATOM 1194 ND2 ASN A 81 5.023 -2.879 3.284 1.00 0.33 N ATOM 0 H ASN A 81 2.233 -0.059 2.493 1.00 0.10 H new ATOM 0 HA ASN A 81 2.366 -2.087 0.397 1.00 0.14 H new ATOM 0 HB2 ASN A 81 2.525 -2.291 3.416 1.00 0.32 H new ATOM 0 HB3 ASN A 81 2.493 -3.682 2.351 1.00 0.32 H new ATOM 0 HD21 ASN A 81 6.041 -2.856 3.218 1.00 0.33 H new ATOM 0 HD22 ASN A 81 4.575 -3.166 4.154 1.00 0.33 H new ATOM 1201 N LEU A 82 0.094 -3.108 0.733 1.00 0.06 N ATOM 1202 CA LEU A 82 -1.259 -3.590 0.812 1.00 0.06 C ATOM 1203 C LEU A 82 -1.228 -4.963 1.446 1.00 0.06 C ATOM 1204 O LEU A 82 -0.449 -5.830 1.049 1.00 0.07 O ATOM 1205 CB LEU A 82 -1.864 -3.669 -0.584 1.00 0.08 C ATOM 1206 CG LEU A 82 -3.314 -3.184 -0.726 1.00 0.11 C ATOM 1207 CD1 LEU A 82 -4.124 -4.168 -1.561 1.00 0.19 C ATOM 1208 CD2 LEU A 82 -3.966 -2.969 0.635 1.00 0.08 C ATOM 0 H LEU A 82 0.659 -3.550 0.008 1.00 0.06 H new ATOM 0 HA LEU A 82 -1.870 -2.914 1.410 1.00 0.06 H new ATOM 0 HB2 LEU A 82 -1.240 -3.085 -1.261 1.00 0.08 H new ATOM 0 HB3 LEU A 82 -1.815 -4.705 -0.920 1.00 0.08 H new ATOM 0 HG LEU A 82 -3.296 -2.222 -1.239 1.00 0.11 H new ATOM 0 HD11 LEU A 82 -5.149 -3.810 -1.652 1.00 0.19 H new ATOM 0 HD12 LEU A 82 -3.680 -4.255 -2.553 1.00 0.19 H new ATOM 0 HD13 LEU A 82 -4.122 -5.144 -1.076 1.00 0.19 H new ATOM 0 HD21 LEU A 82 -4.991 -2.626 0.497 1.00 0.08 H new ATOM 0 HD22 LEU A 82 -3.969 -3.907 1.189 1.00 0.08 H new ATOM 0 HD23 LEU A 82 -3.405 -2.220 1.193 1.00 0.08 H new ATOM 1220 N TYR A 83 -2.034 -5.122 2.457 1.00 0.06 N ATOM 1221 CA TYR A 83 -2.081 -6.338 3.231 1.00 0.06 C ATOM 1222 C TYR A 83 -3.480 -6.901 3.234 1.00 0.06 C ATOM 1223 O TYR A 83 -4.452 -6.203 2.949 1.00 0.05 O ATOM 1224 CB TYR A 83 -1.640 -6.046 4.667 1.00 0.06 C ATOM 1225 CG TYR A 83 -0.188 -5.673 4.779 1.00 0.09 C ATOM 1226 CD1 TYR A 83 0.792 -6.629 4.633 1.00 0.11 C ATOM 1227 CD2 TYR A 83 0.202 -4.361 5.023 1.00 0.11 C ATOM 1228 CE1 TYR A 83 2.122 -6.300 4.725 1.00 0.14 C ATOM 1229 CE2 TYR A 83 1.536 -4.024 5.119 1.00 0.15 C ATOM 1230 CZ TYR A 83 2.492 -5.002 4.970 1.00 0.16 C ATOM 1231 OH TYR A 83 3.828 -4.684 5.057 1.00 0.19 O ATOM 0 H TYR A 83 -2.686 -4.405 2.774 1.00 0.06 H new ATOM 0 HA TYR A 83 -1.409 -7.070 2.784 1.00 0.06 H new ATOM 0 HB2 TYR A 83 -2.248 -5.236 5.069 1.00 0.06 H new ATOM 0 HB3 TYR A 83 -1.831 -6.924 5.284 1.00 0.06 H new ATOM 0 HD1 TYR A 83 0.510 -7.654 4.443 1.00 0.11 H new ATOM 0 HD2 TYR A 83 -0.550 -3.595 5.139 1.00 0.11 H new ATOM 0 HE1 TYR A 83 2.877 -7.063 4.604 1.00 0.14 H new ATOM 0 HE2 TYR A 83 1.827 -3.002 5.309 1.00 0.15 H new ATOM 0 HH TYR A 83 4.362 -5.505 5.032 1.00 0.19 H new ATOM 1241 N LYS A 84 -3.562 -8.175 3.529 1.00 0.07 N ATOM 1242 CA LYS A 84 -4.823 -8.835 3.730 1.00 0.08 C ATOM 1243 C LYS A 84 -5.334 -8.496 5.118 1.00 0.08 C ATOM 1244 O LYS A 84 -4.563 -8.005 5.935 1.00 0.08 O ATOM 1245 CB LYS A 84 -4.618 -10.337 3.579 1.00 0.09 C ATOM 1246 CG LYS A 84 -4.300 -10.748 2.165 1.00 0.10 C ATOM 1247 CD LYS A 84 -4.085 -12.246 2.048 1.00 0.11 C ATOM 1248 CE LYS A 84 -4.104 -12.695 0.607 1.00 0.17 C ATOM 1249 NZ LYS A 84 -4.019 -14.172 0.474 1.00 0.57 N1+ ATOM 0 H LYS A 84 -2.751 -8.784 3.636 1.00 0.07 H new ATOM 0 HA LYS A 84 -5.557 -8.505 2.995 1.00 0.08 H new ATOM 0 HB2 LYS A 84 -3.808 -10.655 4.235 1.00 0.09 H new ATOM 0 HB3 LYS A 84 -5.518 -10.856 3.909 1.00 0.09 H new ATOM 0 HG2 LYS A 84 -5.114 -10.445 1.507 1.00 0.10 H new ATOM 0 HG3 LYS A 84 -3.405 -10.225 1.827 1.00 0.10 H new ATOM 0 HD2 LYS A 84 -3.131 -12.515 2.502 1.00 0.11 H new ATOM 0 HD3 LYS A 84 -4.862 -12.771 2.604 1.00 0.11 H new ATOM 0 HE2 LYS A 84 -5.019 -12.342 0.131 1.00 0.17 H new ATOM 0 HE3 LYS A 84 -3.270 -12.236 0.075 1.00 0.17 H new ATOM 0 HZ1 LYS A 84 -4.036 -14.431 -0.533 1.00 0.57 H new ATOM 0 HZ2 LYS A 84 -3.134 -14.509 0.904 1.00 0.57 H new ATOM 0 HZ3 LYS A 84 -4.828 -14.611 0.958 1.00 0.57 H new ATOM 1263 N PRO A 85 -6.617 -8.740 5.414 1.00 0.08 N ATOM 1264 CA PRO A 85 -7.168 -8.500 6.750 1.00 0.09 C ATOM 1265 C PRO A 85 -6.398 -9.232 7.834 1.00 0.10 C ATOM 1266 O PRO A 85 -6.484 -8.890 9.015 1.00 0.12 O ATOM 1267 CB PRO A 85 -8.580 -9.058 6.691 1.00 0.10 C ATOM 1268 CG PRO A 85 -8.923 -9.186 5.245 1.00 0.11 C ATOM 1269 CD PRO A 85 -7.632 -9.219 4.465 1.00 0.10 C ATOM 0 HA PRO A 85 -7.120 -7.440 6.998 1.00 0.09 H new ATOM 0 HB2 PRO A 85 -8.636 -10.025 7.190 1.00 0.10 H new ATOM 0 HB3 PRO A 85 -9.281 -8.396 7.199 1.00 0.10 H new ATOM 0 HG2 PRO A 85 -9.499 -10.094 5.068 1.00 0.11 H new ATOM 0 HG3 PRO A 85 -9.542 -8.348 4.924 1.00 0.11 H new ATOM 0 HD2 PRO A 85 -7.405 -10.226 4.116 1.00 0.10 H new ATOM 0 HD3 PRO A 85 -7.684 -8.580 3.583 1.00 0.10 H new ATOM 1277 N ASP A 86 -5.654 -10.243 7.423 1.00 0.11 N ATOM 1278 CA ASP A 86 -4.893 -11.046 8.338 1.00 0.13 C ATOM 1279 C ASP A 86 -3.466 -10.542 8.399 1.00 0.11 C ATOM 1280 O ASP A 86 -2.636 -11.083 9.123 1.00 0.16 O ATOM 1281 CB ASP A 86 -4.927 -12.488 7.880 1.00 0.20 C ATOM 1282 CG ASP A 86 -3.822 -12.832 6.904 1.00 1.25 C ATOM 1283 OD1 ASP A 86 -3.884 -12.387 5.738 1.00 1.85 O ATOM 1284 OD2 ASP A 86 -2.885 -13.552 7.296 1.00 1.93 O1- ATOM 0 H ASP A 86 -5.566 -10.523 6.446 1.00 0.11 H new ATOM 0 HA ASP A 86 -5.325 -10.979 9.336 1.00 0.13 H new ATOM 0 HB2 ASP A 86 -4.850 -13.140 8.750 1.00 0.20 H new ATOM 0 HB3 ASP A 86 -5.891 -12.691 7.413 1.00 0.20 H new ATOM 1289 N GLY A 87 -3.202 -9.497 7.628 1.00 0.09 N ATOM 1290 CA GLY A 87 -1.908 -8.860 7.636 1.00 0.10 C ATOM 1291 C GLY A 87 -0.977 -9.414 6.579 1.00 0.10 C ATOM 1292 O GLY A 87 0.166 -8.990 6.474 1.00 0.11 O ATOM 0 H GLY A 87 -3.876 -9.076 6.988 1.00 0.09 H new ATOM 0 HA2 GLY A 87 -2.034 -7.789 7.478 1.00 0.10 H new ATOM 0 HA3 GLY A 87 -1.452 -8.986 8.618 1.00 0.10 H new ATOM 1296 N THR A 88 -1.460 -10.339 5.769 1.00 0.10 N ATOM 1297 CA THR A 88 -0.628 -10.931 4.740 1.00 0.10 C ATOM 1298 C THR A 88 -0.232 -9.909 3.681 1.00 0.08 C ATOM 1299 O THR A 88 -1.088 -9.280 3.059 1.00 0.09 O ATOM 1300 CB THR A 88 -1.340 -12.111 4.078 1.00 0.13 C ATOM 1301 OG1 THR A 88 -1.347 -13.240 4.957 1.00 0.17 O ATOM 1302 CG2 THR A 88 -0.683 -12.467 2.759 1.00 0.13 C ATOM 0 H THR A 88 -2.416 -10.693 5.804 1.00 0.10 H new ATOM 0 HA THR A 88 0.280 -11.288 5.227 1.00 0.10 H new ATOM 0 HB THR A 88 -2.371 -11.820 3.874 1.00 0.13 H new ATOM 0 HG1 THR A 88 -1.807 -13.989 4.524 1.00 0.17 H new ATOM 0 HG21 THR A 88 -1.207 -13.309 2.307 1.00 0.13 H new ATOM 0 HG22 THR A 88 -0.727 -11.610 2.087 1.00 0.13 H new ATOM 0 HG23 THR A 88 0.358 -12.739 2.933 1.00 0.13 H new ATOM 1310 N TYR A 89 1.076 -9.731 3.509 1.00 0.08 N ATOM 1311 CA TYR A 89 1.608 -8.868 2.463 1.00 0.08 C ATOM 1312 C TYR A 89 1.134 -9.283 1.087 1.00 0.08 C ATOM 1313 O TYR A 89 1.263 -10.437 0.675 1.00 0.11 O ATOM 1314 CB TYR A 89 3.133 -8.882 2.507 1.00 0.09 C ATOM 1315 CG TYR A 89 3.782 -8.008 1.457 1.00 0.09 C ATOM 1316 CD1 TYR A 89 4.234 -8.552 0.262 1.00 0.11 C ATOM 1317 CD2 TYR A 89 3.929 -6.638 1.653 1.00 0.12 C ATOM 1318 CE1 TYR A 89 4.815 -7.762 -0.706 1.00 0.14 C ATOM 1319 CE2 TYR A 89 4.513 -5.841 0.685 1.00 0.15 C ATOM 1320 CZ TYR A 89 4.953 -6.410 -0.492 1.00 0.16 C ATOM 1321 OH TYR A 89 5.519 -5.624 -1.466 1.00 0.20 O ATOM 0 H TYR A 89 1.789 -10.177 4.086 1.00 0.08 H new ATOM 0 HA TYR A 89 1.238 -7.860 2.650 1.00 0.08 H new ATOM 0 HB2 TYR A 89 3.462 -8.554 3.493 1.00 0.09 H new ATOM 0 HB3 TYR A 89 3.481 -9.907 2.379 1.00 0.09 H new ATOM 0 HD1 TYR A 89 4.128 -9.613 0.088 1.00 0.11 H new ATOM 0 HD2 TYR A 89 3.582 -6.191 2.573 1.00 0.12 H new ATOM 0 HE1 TYR A 89 5.161 -8.203 -1.629 1.00 0.14 H new ATOM 0 HE2 TYR A 89 4.624 -4.779 0.850 1.00 0.15 H new ATOM 0 HH TYR A 89 5.443 -4.681 -1.211 1.00 0.20 H new ATOM 1331 N LEU A 90 0.583 -8.309 0.397 1.00 0.07 N ATOM 1332 CA LEU A 90 0.129 -8.464 -0.964 1.00 0.07 C ATOM 1333 C LEU A 90 1.120 -7.816 -1.924 1.00 0.06 C ATOM 1334 O LEU A 90 1.695 -8.484 -2.783 1.00 0.08 O ATOM 1335 CB LEU A 90 -1.234 -7.807 -1.073 1.00 0.08 C ATOM 1336 CG LEU A 90 -2.299 -8.417 -0.169 1.00 0.09 C ATOM 1337 CD1 LEU A 90 -3.504 -7.509 -0.094 1.00 0.12 C ATOM 1338 CD2 LEU A 90 -2.697 -9.793 -0.664 1.00 0.12 C ATOM 0 H LEU A 90 0.436 -7.372 0.774 1.00 0.07 H new ATOM 0 HA LEU A 90 0.057 -9.519 -1.228 1.00 0.07 H new ATOM 0 HB2 LEU A 90 -1.134 -6.748 -0.834 1.00 0.08 H new ATOM 0 HB3 LEU A 90 -1.573 -7.870 -2.107 1.00 0.08 H new ATOM 0 HG LEU A 90 -1.883 -8.524 0.833 1.00 0.09 H new ATOM 0 HD11 LEU A 90 -4.257 -7.957 0.555 1.00 0.12 H new ATOM 0 HD12 LEU A 90 -3.206 -6.541 0.310 1.00 0.12 H new ATOM 0 HD13 LEU A 90 -3.920 -7.373 -1.092 1.00 0.12 H new ATOM 0 HD21 LEU A 90 -3.458 -10.211 -0.005 1.00 0.12 H new ATOM 0 HD22 LEU A 90 -3.096 -9.714 -1.675 1.00 0.12 H new ATOM 0 HD23 LEU A 90 -1.823 -10.445 -0.668 1.00 0.12 H new ATOM 1350 N PHE A 91 1.327 -6.511 -1.755 1.00 0.06 N ATOM 1351 CA PHE A 91 2.289 -5.766 -2.572 1.00 0.06 C ATOM 1352 C PHE A 91 2.605 -4.413 -1.972 1.00 0.05 C ATOM 1353 O PHE A 91 1.993 -3.986 -0.994 1.00 0.07 O ATOM 1354 CB PHE A 91 1.798 -5.547 -4.007 1.00 0.07 C ATOM 1355 CG PHE A 91 0.397 -5.022 -4.140 1.00 0.08 C ATOM 1356 CD1 PHE A 91 -0.667 -5.881 -4.387 1.00 0.12 C ATOM 1357 CD2 PHE A 91 0.141 -3.671 -3.991 1.00 0.08 C ATOM 1358 CE1 PHE A 91 -1.947 -5.398 -4.483 1.00 0.15 C ATOM 1359 CE2 PHE A 91 -1.143 -3.184 -4.090 1.00 0.10 C ATOM 1360 CZ PHE A 91 -2.184 -4.056 -4.435 1.00 0.13 C ATOM 0 H PHE A 91 0.841 -5.945 -1.059 1.00 0.06 H new ATOM 0 HA PHE A 91 3.187 -6.384 -2.592 1.00 0.06 H new ATOM 0 HB2 PHE A 91 2.476 -4.852 -4.502 1.00 0.07 H new ATOM 0 HB3 PHE A 91 1.865 -6.494 -4.543 1.00 0.07 H new ATOM 0 HD1 PHE A 91 -0.484 -6.939 -4.504 1.00 0.12 H new ATOM 0 HD2 PHE A 91 0.957 -2.991 -3.795 1.00 0.08 H new ATOM 0 HE1 PHE A 91 -2.773 -6.085 -4.597 1.00 0.15 H new ATOM 0 HE2 PHE A 91 -1.346 -2.140 -3.903 1.00 0.10 H new ATOM 0 HZ PHE A 91 -3.166 -3.668 -4.661 1.00 0.13 H new ATOM 1370 N THR A 92 3.573 -3.756 -2.583 1.00 0.05 N ATOM 1371 CA THR A 92 3.918 -2.387 -2.268 1.00 0.05 C ATOM 1372 C THR A 92 3.522 -1.506 -3.431 1.00 0.05 C ATOM 1373 O THR A 92 3.910 -1.757 -4.563 1.00 0.09 O ATOM 1374 CB THR A 92 5.420 -2.211 -2.022 1.00 0.08 C ATOM 1375 OG1 THR A 92 5.863 -3.031 -0.933 1.00 0.14 O ATOM 1376 CG2 THR A 92 5.728 -0.749 -1.753 1.00 0.09 C ATOM 0 H THR A 92 4.147 -4.165 -3.320 1.00 0.05 H new ATOM 0 HA THR A 92 3.388 -2.112 -1.356 1.00 0.05 H new ATOM 0 HB THR A 92 5.959 -2.529 -2.915 1.00 0.08 H new ATOM 0 HG1 THR A 92 5.294 -2.871 -0.151 1.00 0.14 H new ATOM 0 HG21 THR A 92 6.797 -0.629 -1.579 1.00 0.09 H new ATOM 0 HG22 THR A 92 5.431 -0.150 -2.614 1.00 0.09 H new ATOM 0 HG23 THR A 92 5.177 -0.417 -0.873 1.00 0.09 H new ATOM 1384 N LEU A 93 2.757 -0.484 -3.159 1.00 0.05 N ATOM 1385 CA LEU A 93 2.266 0.371 -4.204 1.00 0.05 C ATOM 1386 C LEU A 93 2.831 1.771 -4.058 1.00 0.06 C ATOM 1387 O LEU A 93 3.375 2.138 -3.019 1.00 0.06 O ATOM 1388 CB LEU A 93 0.751 0.391 -4.169 1.00 0.05 C ATOM 1389 CG LEU A 93 0.154 1.150 -2.997 1.00 0.05 C ATOM 1390 CD1 LEU A 93 -0.206 2.579 -3.399 1.00 0.06 C ATOM 1391 CD2 LEU A 93 -1.049 0.398 -2.471 1.00 0.06 C ATOM 0 H LEU A 93 2.460 -0.223 -2.219 1.00 0.05 H new ATOM 0 HA LEU A 93 2.591 -0.018 -5.169 1.00 0.05 H new ATOM 0 HB2 LEU A 93 0.385 0.834 -5.095 1.00 0.05 H new ATOM 0 HB3 LEU A 93 0.388 -0.636 -4.142 1.00 0.05 H new ATOM 0 HG LEU A 93 0.894 1.221 -2.200 1.00 0.05 H new ATOM 0 HD11 LEU A 93 -0.632 3.102 -2.542 1.00 0.06 H new ATOM 0 HD12 LEU A 93 0.691 3.100 -3.733 1.00 0.06 H new ATOM 0 HD13 LEU A 93 -0.935 2.556 -4.209 1.00 0.06 H new ATOM 0 HD21 LEU A 93 -1.479 0.942 -1.630 1.00 0.06 H new ATOM 0 HD22 LEU A 93 -1.794 0.305 -3.261 1.00 0.06 H new ATOM 0 HD23 LEU A 93 -0.742 -0.595 -2.143 1.00 0.06 H new ATOM 1403 N ASN A 94 2.681 2.529 -5.112 1.00 0.06 N ATOM 1404 CA ASN A 94 3.089 3.916 -5.152 1.00 0.08 C ATOM 1405 C ASN A 94 1.834 4.752 -5.062 1.00 0.09 C ATOM 1406 O ASN A 94 0.902 4.531 -5.818 1.00 0.15 O ATOM 1407 CB ASN A 94 3.791 4.193 -6.480 1.00 0.09 C ATOM 1408 CG ASN A 94 4.460 5.552 -6.557 1.00 0.19 C ATOM 1409 OD1 ASN A 94 4.006 6.527 -5.963 1.00 1.15 O ATOM 1410 ND2 ASN A 94 5.547 5.622 -7.310 1.00 0.87 N ATOM 0 H ASN A 94 2.266 2.198 -5.983 1.00 0.06 H new ATOM 0 HA ASN A 94 3.771 4.150 -4.335 1.00 0.08 H new ATOM 0 HB2 ASN A 94 4.541 3.421 -6.650 1.00 0.09 H new ATOM 0 HB3 ASN A 94 3.063 4.113 -7.287 1.00 0.09 H new ATOM 0 HD21 ASN A 94 6.040 6.509 -7.413 1.00 0.87 H new ATOM 0 HD22 ASN A 94 5.892 4.789 -7.787 1.00 0.87 H new ATOM 1417 N CYS A 95 1.786 5.686 -4.145 1.00 0.07 N ATOM 1418 CA CYS A 95 0.603 6.496 -3.989 1.00 0.07 C ATOM 1419 C CYS A 95 0.558 7.533 -5.093 1.00 0.08 C ATOM 1420 O CYS A 95 -0.492 7.806 -5.665 1.00 0.10 O ATOM 1421 CB CYS A 95 0.619 7.181 -2.626 1.00 0.09 C ATOM 1422 SG CYS A 95 1.726 8.599 -2.516 1.00 0.18 S ATOM 0 H CYS A 95 2.545 5.904 -3.500 1.00 0.07 H new ATOM 0 HA CYS A 95 -0.283 5.864 -4.052 1.00 0.07 H new ATOM 0 HB2 CYS A 95 -0.393 7.506 -2.385 1.00 0.09 H new ATOM 0 HB3 CYS A 95 0.908 6.451 -1.870 1.00 0.09 H new ATOM 0 HG CYS A 95 2.509 8.459 -1.488 1.00 0.18 H new ATOM 1428 N LYS A 96 1.726 8.050 -5.429 1.00 0.09 N ATOM 1429 CA LYS A 96 1.838 9.174 -6.328 1.00 0.10 C ATOM 1430 C LYS A 96 1.548 8.769 -7.756 1.00 0.11 C ATOM 1431 O LYS A 96 1.129 9.585 -8.576 1.00 0.17 O ATOM 1432 CB LYS A 96 3.223 9.787 -6.196 1.00 0.10 C ATOM 1433 CG LYS A 96 3.367 10.592 -4.942 1.00 0.11 C ATOM 1434 CD LYS A 96 2.764 11.963 -5.090 1.00 0.18 C ATOM 1435 CE LYS A 96 3.501 12.936 -4.210 1.00 0.22 C ATOM 1436 NZ LYS A 96 3.028 14.331 -4.401 1.00 0.31 N1+ ATOM 0 H LYS A 96 2.620 7.700 -5.085 1.00 0.09 H new ATOM 0 HA LYS A 96 1.093 9.921 -6.055 1.00 0.10 H new ATOM 0 HB2 LYS A 96 3.972 8.995 -6.205 1.00 0.10 H new ATOM 0 HB3 LYS A 96 3.421 10.423 -7.059 1.00 0.10 H new ATOM 0 HG2 LYS A 96 2.885 10.069 -4.116 1.00 0.11 H new ATOM 0 HG3 LYS A 96 4.423 10.684 -4.688 1.00 0.11 H new ATOM 0 HD2 LYS A 96 2.818 12.285 -6.130 1.00 0.18 H new ATOM 0 HD3 LYS A 96 1.709 11.939 -4.818 1.00 0.18 H new ATOM 0 HE2 LYS A 96 3.372 12.650 -3.166 1.00 0.22 H new ATOM 0 HE3 LYS A 96 4.568 12.883 -4.426 1.00 0.22 H new ATOM 0 HZ1 LYS A 96 3.562 14.967 -3.776 1.00 0.31 H new ATOM 0 HZ2 LYS A 96 3.174 14.615 -5.391 1.00 0.31 H new ATOM 0 HZ3 LYS A 96 2.016 14.389 -4.170 1.00 0.31 H new ATOM 1450 N THR A 97 1.755 7.499 -8.049 1.00 0.11 N ATOM 1451 CA THR A 97 1.526 7.003 -9.386 1.00 0.11 C ATOM 1452 C THR A 97 0.443 5.930 -9.394 1.00 0.11 C ATOM 1453 O THR A 97 -0.152 5.643 -10.436 1.00 0.12 O ATOM 1454 CB THR A 97 2.826 6.447 -9.975 1.00 0.12 C ATOM 1455 OG1 THR A 97 3.139 5.183 -9.382 1.00 0.11 O ATOM 1456 CG2 THR A 97 3.964 7.422 -9.710 1.00 0.15 C ATOM 0 H THR A 97 2.079 6.799 -7.382 1.00 0.11 H new ATOM 0 HA THR A 97 1.185 7.835 -10.002 1.00 0.11 H new ATOM 0 HB THR A 97 2.696 6.314 -11.049 1.00 0.12 H new ATOM 0 HG1 THR A 97 4.091 4.988 -9.511 1.00 0.11 H new ATOM 0 HG21 THR A 97 4.888 7.025 -10.130 1.00 0.15 H new ATOM 0 HG22 THR A 97 3.737 8.381 -10.175 1.00 0.15 H new ATOM 0 HG23 THR A 97 4.083 7.559 -8.635 1.00 0.15 H new ATOM 1464 N GLY A 98 0.183 5.348 -8.226 1.00 0.10 N ATOM 1465 CA GLY A 98 -0.811 4.305 -8.119 1.00 0.10 C ATOM 1466 C GLY A 98 -0.298 2.994 -8.679 1.00 0.10 C ATOM 1467 O GLY A 98 -1.064 2.068 -8.941 1.00 0.13 O ATOM 0 H GLY A 98 0.648 5.585 -7.350 1.00 0.10 H new ATOM 0 HA2 GLY A 98 -1.090 4.172 -7.074 1.00 0.10 H new ATOM 0 HA3 GLY A 98 -1.713 4.603 -8.654 1.00 0.10 H new ATOM 1471 N TYR A 99 1.015 2.938 -8.881 1.00 0.10 N ATOM 1472 CA TYR A 99 1.692 1.743 -9.323 1.00 0.12 C ATOM 1473 C TYR A 99 1.743 0.747 -8.178 1.00 0.09 C ATOM 1474 O TYR A 99 1.544 1.124 -7.031 1.00 0.09 O ATOM 1475 CB TYR A 99 3.108 2.128 -9.744 1.00 0.18 C ATOM 1476 CG TYR A 99 3.760 1.166 -10.690 1.00 0.33 C ATOM 1477 CD1 TYR A 99 3.306 1.052 -11.989 1.00 0.43 C ATOM 1478 CD2 TYR A 99 4.836 0.392 -10.292 1.00 0.48 C ATOM 1479 CE1 TYR A 99 3.909 0.184 -12.879 1.00 0.60 C ATOM 1480 CE2 TYR A 99 5.444 -0.480 -11.169 1.00 0.64 C ATOM 1481 CZ TYR A 99 4.979 -0.581 -12.462 1.00 0.69 C ATOM 1482 OH TYR A 99 5.592 -1.442 -13.342 1.00 0.85 O ATOM 0 H TYR A 99 1.637 3.734 -8.738 1.00 0.10 H new ATOM 0 HA TYR A 99 1.166 1.289 -10.163 1.00 0.12 H new ATOM 0 HB2 TYR A 99 3.079 3.113 -10.210 1.00 0.18 H new ATOM 0 HB3 TYR A 99 3.727 2.216 -8.851 1.00 0.18 H new ATOM 0 HD1 TYR A 99 2.467 1.650 -12.314 1.00 0.43 H new ATOM 0 HD2 TYR A 99 5.204 0.472 -9.280 1.00 0.48 H new ATOM 0 HE1 TYR A 99 3.546 0.105 -13.893 1.00 0.60 H new ATOM 0 HE2 TYR A 99 6.281 -1.081 -10.844 1.00 0.64 H new ATOM 0 HH TYR A 99 6.328 -1.904 -12.889 1.00 0.85 H new ATOM 1492 N PHE A 100 2.003 -0.508 -8.475 1.00 0.10 N ATOM 1493 CA PHE A 100 2.169 -1.499 -7.427 1.00 0.09 C ATOM 1494 C PHE A 100 3.153 -2.580 -7.825 1.00 0.10 C ATOM 1495 O PHE A 100 3.163 -3.064 -8.957 1.00 0.13 O ATOM 1496 CB PHE A 100 0.830 -2.092 -6.986 1.00 0.10 C ATOM 1497 CG PHE A 100 -0.037 -2.589 -8.103 1.00 0.13 C ATOM 1498 CD1 PHE A 100 -0.859 -1.720 -8.801 1.00 0.13 C ATOM 1499 CD2 PHE A 100 -0.020 -3.924 -8.460 1.00 0.17 C ATOM 1500 CE1 PHE A 100 -1.651 -2.178 -9.836 1.00 0.16 C ATOM 1501 CE2 PHE A 100 -0.810 -4.390 -9.493 1.00 0.20 C ATOM 1502 CZ PHE A 100 -1.660 -3.503 -10.162 1.00 0.20 C ATOM 0 H PHE A 100 2.104 -0.867 -9.424 1.00 0.10 H new ATOM 0 HA PHE A 100 2.590 -0.981 -6.565 1.00 0.09 H new ATOM 0 HB2 PHE A 100 1.023 -2.917 -6.300 1.00 0.10 H new ATOM 0 HB3 PHE A 100 0.280 -1.335 -6.427 1.00 0.10 H new ATOM 0 HD1 PHE A 100 -0.881 -0.674 -8.533 1.00 0.13 H new ATOM 0 HD2 PHE A 100 0.619 -4.611 -7.925 1.00 0.17 H new ATOM 0 HE1 PHE A 100 -2.266 -1.484 -10.390 1.00 0.16 H new ATOM 0 HE2 PHE A 100 -0.772 -5.430 -9.782 1.00 0.20 H new ATOM 0 HZ PHE A 100 -2.322 -3.866 -10.935 1.00 0.20 H new ATOM 1512 N VAL A 101 3.981 -2.940 -6.867 1.00 0.08 N ATOM 1513 CA VAL A 101 5.098 -3.829 -7.094 1.00 0.09 C ATOM 1514 C VAL A 101 4.868 -5.152 -6.375 1.00 0.10 C ATOM 1515 O VAL A 101 4.373 -5.181 -5.248 1.00 0.12 O ATOM 1516 CB VAL A 101 6.425 -3.181 -6.609 1.00 0.10 C ATOM 1517 CG1 VAL A 101 6.419 -1.678 -6.841 1.00 0.12 C ATOM 1518 CG2 VAL A 101 6.705 -3.484 -5.147 1.00 0.10 C ATOM 0 H VAL A 101 3.896 -2.621 -5.902 1.00 0.08 H new ATOM 0 HA VAL A 101 5.178 -4.015 -8.165 1.00 0.09 H new ATOM 0 HB VAL A 101 7.226 -3.623 -7.201 1.00 0.10 H new ATOM 0 HG11 VAL A 101 7.360 -1.252 -6.492 1.00 0.12 H new ATOM 0 HG12 VAL A 101 6.301 -1.475 -7.905 1.00 0.12 H new ATOM 0 HG13 VAL A 101 5.592 -1.228 -6.292 1.00 0.12 H new ATOM 0 HG21 VAL A 101 7.642 -3.012 -4.850 1.00 0.10 H new ATOM 0 HG22 VAL A 101 5.893 -3.096 -4.533 1.00 0.10 H new ATOM 0 HG23 VAL A 101 6.782 -4.562 -5.007 1.00 0.10 H new ATOM 1528 N GLY A 102 5.211 -6.240 -7.031 1.00 0.11 N ATOM 1529 CA GLY A 102 5.059 -7.544 -6.422 1.00 0.16 C ATOM 1530 C GLY A 102 6.356 -8.000 -5.793 1.00 0.23 C ATOM 1531 O GLY A 102 7.372 -7.314 -5.912 1.00 0.49 O ATOM 0 H GLY A 102 5.593 -6.249 -7.977 1.00 0.11 H new ATOM 0 HA2 GLY A 102 4.276 -7.507 -5.665 1.00 0.16 H new ATOM 0 HA3 GLY A 102 4.741 -8.266 -7.174 1.00 0.16 H new