USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 61 GLN : amide:sc= -0.887 K(o=-0.89,f=0.34) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.7!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN : amide:sc= -0.261 K(o=0.014,f=1.4) USER MOD Set 3.2: A 35 THR OG1 : rot 100:sc= 0.274 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -1.57! K(o=-1.6!,f=-0.4) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= 0.573 (180deg=-0.635!) USER MOD Single : A 31 MET CE :methyl -176:sc= -0.123 (180deg=-0.131) USER MOD Single : A 38 ASN : amide:sc= 1.06 K(o=1.1,f=0) USER MOD Single : A 45 THR OG1 : rot 82:sc= 1.23 USER MOD Single : A 47 ASN : amide:sc= -0.228 K(o=-0.23,f=-3.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.0266 USER MOD Single : A 55 THR OG1 : rot 175:sc= 0.272 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00505) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -0.309 K(o=-0.31,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.137 3.079 -15.639 1.00 0.69 N ATOM 66 CA GLN A 5 1.857 3.016 -14.221 1.00 0.51 C ATOM 67 C GLN A 5 0.359 3.122 -13.965 1.00 0.40 C ATOM 68 O GLN A 5 -0.391 3.568 -14.832 1.00 0.40 O ATOM 69 CB GLN A 5 2.651 4.100 -13.488 1.00 0.44 C ATOM 70 CG GLN A 5 2.223 5.542 -13.804 1.00 0.45 C ATOM 71 CD GLN A 5 3.062 6.542 -13.012 1.00 0.51 C ATOM 72 OE1 GLN A 5 3.558 7.522 -13.555 1.00 1.00 O ATOM 73 NE2 GLN A 5 3.222 6.295 -11.715 1.00 0.58 N ATOM 0 HA GLN A 5 2.176 2.050 -13.829 1.00 0.51 H new ATOM 0 HB2 GLN A 5 2.557 3.936 -12.415 1.00 0.44 H new ATOM 0 HB3 GLN A 5 3.706 3.987 -13.736 1.00 0.44 H new ATOM 0 HG2 GLN A 5 2.333 5.733 -14.871 1.00 0.45 H new ATOM 0 HG3 GLN A 5 1.168 5.674 -13.563 1.00 0.45 H new ATOM 0 HE21 GLN A 5 2.794 5.469 -11.297 1.00 0.58 H new ATOM 0 HE22 GLN A 5 3.772 6.932 -11.139 1.00 0.58 H new ATOM 82 N LYS A 6 -0.083 2.726 -12.771 1.00 0.38 N ATOM 83 CA LYS A 6 -1.485 2.809 -12.405 1.00 0.37 C ATOM 84 C LYS A 6 -1.622 3.006 -10.905 1.00 0.33 C ATOM 85 O LYS A 6 -0.740 2.640 -10.127 1.00 0.35 O ATOM 86 CB LYS A 6 -2.237 1.547 -12.865 1.00 0.51 C ATOM 87 CG LYS A 6 -3.167 1.810 -14.057 1.00 0.65 C ATOM 88 CD LYS A 6 -4.554 2.281 -13.590 1.00 1.65 C ATOM 89 CE LYS A 6 -5.486 2.544 -14.781 1.00 1.95 C ATOM 90 NZ LYS A 6 -6.854 2.895 -14.340 1.00 2.99 N ATOM 0 H LYS A 6 0.519 2.343 -12.042 1.00 0.38 H new ATOM 0 HA LYS A 6 -1.930 3.668 -12.907 1.00 0.37 H new ATOM 0 HB2 LYS A 6 -1.514 0.778 -13.137 1.00 0.51 H new ATOM 0 HB3 LYS A 6 -2.822 1.155 -12.033 1.00 0.51 H new ATOM 0 HG2 LYS A 6 -2.724 2.565 -14.707 1.00 0.65 H new ATOM 0 HG3 LYS A 6 -3.270 0.900 -14.649 1.00 0.65 H new ATOM 0 HD2 LYS A 6 -4.996 1.526 -12.940 1.00 1.65 H new ATOM 0 HD3 LYS A 6 -4.451 3.191 -12.999 1.00 1.65 H new ATOM 0 HE2 LYS A 6 -5.081 3.354 -15.388 1.00 1.95 H new ATOM 0 HE3 LYS A 6 -5.524 1.658 -15.415 1.00 1.95 H new ATOM 0 HZ1 LYS A 6 -7.454 3.065 -15.172 1.00 2.99 H new ATOM 0 HZ2 LYS A 6 -7.250 2.112 -13.782 1.00 2.99 H new ATOM 0 HZ3 LYS A 6 -6.821 3.755 -13.756 1.00 2.99 H new ATOM 104 N GLU A 7 -2.774 3.570 -10.549 1.00 0.37 N ATOM 105 CA GLU A 7 -3.302 3.691 -9.211 1.00 0.47 C ATOM 106 C GLU A 7 -4.014 2.376 -8.900 1.00 0.62 C ATOM 107 O GLU A 7 -5.001 2.035 -9.553 1.00 1.09 O ATOM 108 CB GLU A 7 -4.260 4.898 -9.147 1.00 0.59 C ATOM 109 CG GLU A 7 -5.069 5.135 -10.437 1.00 0.86 C ATOM 110 CD GLU A 7 -6.135 6.207 -10.267 1.00 1.41 C ATOM 111 OE1 GLU A 7 -5.896 7.132 -9.461 1.00 2.30 O ATOM 112 OE2 GLU A 7 -7.157 6.083 -10.978 1.00 2.19 O ATOM 0 H GLU A 7 -3.399 3.980 -11.243 1.00 0.37 H new ATOM 0 HA GLU A 7 -2.520 3.867 -8.472 1.00 0.47 H new ATOM 0 HB2 GLU A 7 -4.954 4.753 -8.319 1.00 0.59 H new ATOM 0 HB3 GLU A 7 -3.681 5.795 -8.925 1.00 0.59 H new ATOM 0 HG2 GLU A 7 -4.391 5.426 -11.239 1.00 0.86 H new ATOM 0 HG3 GLU A 7 -5.542 4.202 -10.742 1.00 0.86 H new ATOM 119 N ILE A 8 -3.491 1.621 -7.937 1.00 0.33 N ATOM 120 CA ILE A 8 -4.193 0.486 -7.360 1.00 0.33 C ATOM 121 C ILE A 8 -4.851 0.992 -6.077 1.00 0.31 C ATOM 122 O ILE A 8 -4.339 1.932 -5.468 1.00 0.33 O ATOM 123 CB ILE A 8 -3.200 -0.668 -7.105 1.00 0.34 C ATOM 124 CG1 ILE A 8 -3.837 -2.041 -7.368 1.00 0.46 C ATOM 125 CG2 ILE A 8 -2.602 -0.618 -5.698 1.00 0.44 C ATOM 126 CD1 ILE A 8 -3.699 -2.396 -8.851 1.00 1.13 C ATOM 0 H ILE A 8 -2.567 1.782 -7.537 1.00 0.33 H new ATOM 0 HA ILE A 8 -4.956 0.086 -8.027 1.00 0.33 H new ATOM 0 HB ILE A 8 -2.386 -0.530 -7.817 1.00 0.34 H new ATOM 0 HG12 ILE A 8 -3.353 -2.801 -6.755 1.00 0.46 H new ATOM 0 HG13 ILE A 8 -4.889 -2.025 -7.084 1.00 0.46 H new ATOM 0 HG21 ILE A 8 -1.910 -1.450 -5.567 1.00 0.44 H new ATOM 0 HG22 ILE A 8 -2.068 0.323 -5.563 1.00 0.44 H new ATOM 0 HG23 ILE A 8 -3.401 -0.691 -4.960 1.00 0.44 H new ATOM 0 HD11 ILE A 8 -4.151 -3.370 -9.036 1.00 1.13 H new ATOM 0 HD12 ILE A 8 -4.204 -1.641 -9.454 1.00 1.13 H new ATOM 0 HD13 ILE A 8 -2.643 -2.429 -9.120 1.00 1.13 H new ATOM 138 N ALA A 9 -5.927 0.335 -5.636 1.00 0.29 N ATOM 139 CA ALA A 9 -6.535 0.567 -4.334 1.00 0.34 C ATOM 140 C ALA A 9 -6.952 -0.770 -3.741 1.00 0.36 C ATOM 141 O ALA A 9 -7.445 -1.618 -4.483 1.00 0.40 O ATOM 142 CB ALA A 9 -7.723 1.523 -4.459 1.00 0.50 C ATOM 0 H ALA A 9 -6.403 -0.381 -6.185 1.00 0.29 H new ATOM 0 HA ALA A 9 -5.814 1.038 -3.666 1.00 0.34 H new ATOM 0 HB1 ALA A 9 -8.165 1.685 -3.476 1.00 0.50 H new ATOM 0 HB2 ALA A 9 -7.382 2.476 -4.865 1.00 0.50 H new ATOM 0 HB3 ALA A 9 -8.469 1.091 -5.126 1.00 0.50 H new ATOM 148 N MET A 10 -6.711 -0.973 -2.440 1.00 0.35 N ATOM 149 CA MET A 10 -7.142 -2.178 -1.744 1.00 0.37 C ATOM 150 C MET A 10 -7.264 -1.955 -0.230 1.00 0.40 C ATOM 151 O MET A 10 -6.814 -0.927 0.286 1.00 0.44 O ATOM 152 CB MET A 10 -6.228 -3.353 -2.092 1.00 0.37 C ATOM 153 CG MET A 10 -4.759 -3.105 -1.730 1.00 0.42 C ATOM 154 SD MET A 10 -3.701 -2.527 -3.071 1.00 1.25 S ATOM 155 CE MET A 10 -2.166 -2.213 -2.172 1.00 0.76 C ATOM 0 H MET A 10 -6.214 -0.307 -1.848 1.00 0.35 H new ATOM 0 HA MET A 10 -8.145 -2.429 -2.090 1.00 0.37 H new ATOM 0 HB2 MET A 10 -6.578 -4.244 -1.571 1.00 0.37 H new ATOM 0 HB3 MET A 10 -6.302 -3.559 -3.160 1.00 0.37 H new ATOM 0 HG2 MET A 10 -4.723 -2.372 -0.924 1.00 0.42 H new ATOM 0 HG3 MET A 10 -4.341 -4.032 -1.337 1.00 0.42 H new ATOM 0 HE1 MET A 10 -1.407 -1.848 -2.864 1.00 0.76 H new ATOM 0 HE2 MET A 10 -2.343 -1.464 -1.400 1.00 0.76 H new ATOM 0 HE3 MET A 10 -1.820 -3.137 -1.709 1.00 0.76 H new ATOM 165 N GLN A 11 -7.862 -2.923 0.477 1.00 0.43 N ATOM 166 CA GLN A 11 -8.149 -2.846 1.906 1.00 0.45 C ATOM 167 C GLN A 11 -6.994 -3.432 2.723 1.00 0.41 C ATOM 168 O GLN A 11 -6.261 -4.295 2.228 1.00 0.46 O ATOM 169 CB GLN A 11 -9.495 -3.500 2.277 1.00 0.54 C ATOM 170 CG GLN A 11 -10.578 -3.493 1.182 1.00 0.48 C ATOM 171 CD GLN A 11 -10.500 -4.768 0.350 1.00 0.81 C ATOM 172 OE1 GLN A 11 -10.972 -5.818 0.774 1.00 1.91 O ATOM 173 NE2 GLN A 11 -9.862 -4.723 -0.810 1.00 0.56 N ATOM 0 H GLN A 11 -8.165 -3.801 0.056 1.00 0.43 H new ATOM 0 HA GLN A 11 -8.245 -1.790 2.158 1.00 0.45 H new ATOM 0 HB2 GLN A 11 -9.306 -4.534 2.565 1.00 0.54 H new ATOM 0 HB3 GLN A 11 -9.892 -2.992 3.156 1.00 0.54 H new ATOM 0 HG2 GLN A 11 -11.565 -3.408 1.638 1.00 0.48 H new ATOM 0 HG3 GLN A 11 -10.448 -2.623 0.539 1.00 0.48 H new ATOM 0 HE21 GLN A 11 -9.476 -3.841 -1.146 1.00 0.56 H new ATOM 0 HE22 GLN A 11 -9.756 -5.571 -1.367 1.00 0.56 H new ATOM 182 N VAL A 12 -6.830 -2.973 3.970 1.00 0.43 N ATOM 183 CA VAL A 12 -5.750 -3.423 4.853 1.00 0.41 C ATOM 184 C VAL A 12 -6.294 -4.065 6.126 1.00 0.44 C ATOM 185 O VAL A 12 -7.185 -3.514 6.766 1.00 0.90 O ATOM 186 CB VAL A 12 -4.787 -2.276 5.206 1.00 0.46 C ATOM 187 CG1 VAL A 12 -3.388 -2.834 5.491 1.00 0.45 C ATOM 188 CG2 VAL A 12 -4.658 -1.275 4.062 1.00 0.52 C ATOM 0 H VAL A 12 -7.444 -2.278 4.394 1.00 0.43 H new ATOM 0 HA VAL A 12 -5.191 -4.179 4.301 1.00 0.41 H new ATOM 0 HB VAL A 12 -5.197 -1.775 6.083 1.00 0.46 H new ATOM 0 HG11 VAL A 12 -2.713 -2.015 5.740 1.00 0.45 H new ATOM 0 HG12 VAL A 12 -3.438 -3.530 6.328 1.00 0.45 H new ATOM 0 HG13 VAL A 12 -3.017 -3.354 4.608 1.00 0.45 H new ATOM 0 HG21 VAL A 12 -3.970 -0.480 4.350 1.00 0.52 H new ATOM 0 HG22 VAL A 12 -4.276 -1.782 3.176 1.00 0.52 H new ATOM 0 HG23 VAL A 12 -5.636 -0.846 3.842 1.00 0.52 H new ATOM 198 N SER A 13 -5.723 -5.208 6.514 1.00 0.32 N ATOM 199 CA SER A 13 -6.042 -5.899 7.751 1.00 0.43 C ATOM 200 C SER A 13 -5.088 -5.430 8.853 1.00 0.49 C ATOM 201 O SER A 13 -3.875 -5.412 8.642 1.00 0.64 O ATOM 202 CB SER A 13 -5.912 -7.408 7.517 1.00 0.64 C ATOM 203 OG SER A 13 -6.618 -8.117 8.517 1.00 0.84 O ATOM 0 H SER A 13 -5.011 -5.684 5.960 1.00 0.32 H new ATOM 0 HA SER A 13 -7.062 -5.676 8.064 1.00 0.43 H new ATOM 0 HB2 SER A 13 -6.302 -7.666 6.533 1.00 0.64 H new ATOM 0 HB3 SER A 13 -4.861 -7.697 7.529 1.00 0.64 H new ATOM 0 HG SER A 13 -6.531 -9.080 8.358 1.00 0.84 H new ATOM 299 N ALA A 22 -1.466 4.845 6.649 1.00 0.68 N ATOM 300 CA ALA A 22 -0.578 5.938 6.302 1.00 0.47 C ATOM 301 C ALA A 22 0.895 5.525 6.411 1.00 0.45 C ATOM 302 O ALA A 22 1.656 5.685 5.460 1.00 0.47 O ATOM 303 CB ALA A 22 -0.886 7.106 7.236 1.00 0.39 C ATOM 0 HA ALA A 22 -0.743 6.228 5.264 1.00 0.47 H new ATOM 0 HB1 ALA A 22 -0.232 7.945 6.998 1.00 0.39 H new ATOM 0 HB2 ALA A 22 -1.925 7.409 7.109 1.00 0.39 H new ATOM 0 HB3 ALA A 22 -0.721 6.799 8.269 1.00 0.39 H new ATOM 309 N ARG A 23 1.305 5.005 7.571 1.00 0.47 N ATOM 310 CA ARG A 23 2.687 4.617 7.836 1.00 0.50 C ATOM 311 C ARG A 23 3.052 3.385 7.015 1.00 0.41 C ATOM 312 O ARG A 23 4.108 3.349 6.382 1.00 0.46 O ATOM 313 CB ARG A 23 2.883 4.379 9.341 1.00 0.70 C ATOM 314 CG ARG A 23 2.655 5.652 10.174 1.00 1.00 C ATOM 315 CD ARG A 23 3.827 6.638 10.059 1.00 1.89 C ATOM 316 NE ARG A 23 3.493 7.932 10.677 1.00 2.80 N ATOM 317 CZ ARG A 23 4.302 9.004 10.683 1.00 3.73 C ATOM 318 NH1 ARG A 23 5.544 8.903 10.196 1.00 4.11 N ATOM 319 NH2 ARG A 23 3.864 10.173 11.168 1.00 4.75 N ATOM 0 H ARG A 23 0.678 4.841 8.359 1.00 0.47 H new ATOM 0 HA ARG A 23 3.357 5.423 7.536 1.00 0.50 H new ATOM 0 HB2 ARG A 23 2.195 3.602 9.675 1.00 0.70 H new ATOM 0 HB3 ARG A 23 3.893 4.009 9.518 1.00 0.70 H new ATOM 0 HG2 ARG A 23 1.738 6.140 9.845 1.00 1.00 H new ATOM 0 HG3 ARG A 23 2.513 5.379 11.220 1.00 1.00 H new ATOM 0 HD2 ARG A 23 4.709 6.217 10.542 1.00 1.89 H new ATOM 0 HD3 ARG A 23 4.079 6.787 9.009 1.00 1.89 H new ATOM 0 HE ARG A 23 2.584 8.020 11.132 1.00 2.80 H new ATOM 0 HH11 ARG A 23 5.874 8.014 9.821 1.00 4.11 H new ATOM 0 HH12 ARG A 23 6.161 9.715 10.199 1.00 4.11 H new ATOM 0 HH21 ARG A 23 2.915 10.250 11.533 1.00 4.75 H new ATOM 0 HH22 ARG A 23 4.480 10.986 11.172 1.00 4.75 H new ATOM 333 N ILE A 24 2.160 2.394 7.015 1.00 0.37 N ATOM 334 CA ILE A 24 2.330 1.175 6.240 1.00 0.45 C ATOM 335 C ILE A 24 2.660 1.538 4.787 1.00 0.38 C ATOM 336 O ILE A 24 3.680 1.107 4.247 1.00 0.40 O ATOM 337 CB ILE A 24 1.058 0.317 6.368 1.00 0.53 C ATOM 338 CG1 ILE A 24 0.868 -0.148 7.824 1.00 0.72 C ATOM 339 CG2 ILE A 24 1.101 -0.894 5.432 1.00 0.66 C ATOM 340 CD1 ILE A 24 -0.544 -0.672 8.108 1.00 0.84 C ATOM 0 H ILE A 24 1.296 2.419 7.557 1.00 0.37 H new ATOM 0 HA ILE A 24 3.163 0.583 6.619 1.00 0.45 H new ATOM 0 HB ILE A 24 0.211 0.938 6.077 1.00 0.53 H new ATOM 0 HG12 ILE A 24 1.592 -0.932 8.046 1.00 0.72 H new ATOM 0 HG13 ILE A 24 1.083 0.683 8.496 1.00 0.72 H new ATOM 0 HG21 ILE A 24 0.187 -1.477 5.549 1.00 0.66 H new ATOM 0 HG22 ILE A 24 1.184 -0.553 4.400 1.00 0.66 H new ATOM 0 HG23 ILE A 24 1.962 -1.515 5.680 1.00 0.66 H new ATOM 0 HD11 ILE A 24 -0.614 -0.984 9.150 1.00 0.84 H new ATOM 0 HD12 ILE A 24 -1.271 0.118 7.916 1.00 0.84 H new ATOM 0 HD13 ILE A 24 -0.754 -1.523 7.460 1.00 0.84 H new ATOM 352 N GLU A 25 1.814 2.364 4.162 1.00 0.33 N ATOM 353 CA GLU A 25 1.997 2.728 2.769 1.00 0.33 C ATOM 354 C GLU A 25 3.230 3.628 2.633 1.00 0.33 C ATOM 355 O GLU A 25 4.031 3.449 1.730 1.00 0.48 O ATOM 356 CB GLU A 25 0.763 3.448 2.199 1.00 0.37 C ATOM 357 CG GLU A 25 0.258 2.819 0.892 1.00 0.29 C ATOM 358 CD GLU A 25 1.318 2.681 -0.188 1.00 2.12 C ATOM 359 OE1 GLU A 25 2.060 3.663 -0.390 1.00 3.79 O ATOM 360 OE2 GLU A 25 1.344 1.600 -0.809 1.00 2.56 O ATOM 0 H GLU A 25 0.999 2.788 4.606 1.00 0.33 H new ATOM 0 HA GLU A 25 2.138 1.810 2.198 1.00 0.33 H new ATOM 0 HB2 GLU A 25 -0.037 3.429 2.939 1.00 0.37 H new ATOM 0 HB3 GLU A 25 1.009 4.495 2.022 1.00 0.37 H new ATOM 0 HG2 GLU A 25 -0.150 1.833 1.112 1.00 0.29 H new ATOM 0 HG3 GLU A 25 -0.562 3.424 0.505 1.00 0.29 H new ATOM 367 N LYS A 26 3.430 4.605 3.526 1.00 0.27 N ATOM 368 CA LYS A 26 4.609 5.460 3.484 1.00 0.28 C ATOM 369 C LYS A 26 5.902 4.643 3.418 1.00 0.35 C ATOM 370 O LYS A 26 6.840 5.027 2.719 1.00 0.37 O ATOM 371 CB LYS A 26 4.598 6.380 4.702 1.00 0.33 C ATOM 372 CG LYS A 26 3.701 7.601 4.468 1.00 0.36 C ATOM 373 CD LYS A 26 4.526 8.732 3.843 1.00 0.49 C ATOM 374 CE LYS A 26 3.614 9.938 3.553 1.00 0.57 C ATOM 375 NZ LYS A 26 4.369 11.198 3.381 1.00 1.60 N ATOM 0 H LYS A 26 2.785 4.819 4.286 1.00 0.27 H new ATOM 0 HA LYS A 26 4.576 6.061 2.575 1.00 0.28 H new ATOM 0 HB2 LYS A 26 4.246 5.829 5.574 1.00 0.33 H new ATOM 0 HB3 LYS A 26 5.614 6.709 4.922 1.00 0.33 H new ATOM 0 HG2 LYS A 26 2.872 7.336 3.811 1.00 0.36 H new ATOM 0 HG3 LYS A 26 3.267 7.932 5.411 1.00 0.36 H new ATOM 0 HD2 LYS A 26 5.330 9.025 4.518 1.00 0.49 H new ATOM 0 HD3 LYS A 26 4.994 8.387 2.921 1.00 0.49 H new ATOM 0 HE2 LYS A 26 3.034 9.741 2.651 1.00 0.57 H new ATOM 0 HE3 LYS A 26 2.902 10.055 4.370 1.00 0.57 H new ATOM 0 HZ1 LYS A 26 3.706 11.976 3.188 1.00 1.60 H new ATOM 0 HZ2 LYS A 26 4.902 11.405 4.250 1.00 1.60 H new ATOM 0 HZ3 LYS A 26 5.030 11.101 2.584 1.00 1.60 H new ATOM 389 N GLY A 27 5.943 3.507 4.117 1.00 0.41 N ATOM 390 CA GLY A 27 6.988 2.519 3.915 1.00 0.50 C ATOM 391 C GLY A 27 7.105 2.116 2.438 1.00 0.48 C ATOM 392 O GLY A 27 8.178 2.205 1.847 1.00 0.52 O ATOM 0 H GLY A 27 5.258 3.254 4.829 1.00 0.41 H new ATOM 0 HA2 GLY A 27 7.941 2.920 4.260 1.00 0.50 H new ATOM 0 HA3 GLY A 27 6.777 1.636 4.518 1.00 0.50 H new ATOM 396 N LEU A 28 6.004 1.708 1.808 1.00 0.47 N ATOM 397 CA LEU A 28 5.983 1.405 0.381 1.00 0.47 C ATOM 398 C LEU A 28 6.334 2.603 -0.495 1.00 0.38 C ATOM 399 O LEU A 28 6.903 2.405 -1.561 1.00 0.36 O ATOM 400 CB LEU A 28 4.634 0.858 -0.057 1.00 0.51 C ATOM 401 CG LEU A 28 4.293 -0.483 0.603 1.00 0.57 C ATOM 402 CD1 LEU A 28 2.840 -0.779 0.254 1.00 0.63 C ATOM 403 CD2 LEU A 28 5.244 -1.614 0.162 1.00 0.53 C ATOM 0 H LEU A 28 5.105 1.579 2.272 1.00 0.47 H new ATOM 0 HA LEU A 28 6.753 0.646 0.243 1.00 0.47 H new ATOM 0 HB2 LEU A 28 3.857 1.584 0.184 1.00 0.51 H new ATOM 0 HB3 LEU A 28 4.631 0.736 -1.140 1.00 0.51 H new ATOM 0 HG LEU A 28 4.424 -0.422 1.683 1.00 0.57 H new ATOM 0 HD11 LEU A 28 2.544 -1.728 0.701 1.00 0.63 H new ATOM 0 HD12 LEU A 28 2.204 0.018 0.639 1.00 0.63 H new ATOM 0 HD13 LEU A 28 2.731 -0.839 -0.829 1.00 0.63 H new ATOM 0 HD21 LEU A 28 4.960 -2.542 0.658 1.00 0.53 H new ATOM 0 HD22 LEU A 28 5.178 -1.744 -0.918 1.00 0.53 H new ATOM 0 HD23 LEU A 28 6.267 -1.356 0.434 1.00 0.53 H new ATOM 415 N LYS A 29 6.055 3.841 -0.081 1.00 0.35 N ATOM 416 CA LYS A 29 6.513 5.015 -0.817 1.00 0.31 C ATOM 417 C LYS A 29 8.050 5.059 -0.921 1.00 0.32 C ATOM 418 O LYS A 29 8.589 5.760 -1.775 1.00 0.37 O ATOM 419 CB LYS A 29 5.861 6.305 -0.296 1.00 0.34 C ATOM 420 CG LYS A 29 6.513 7.558 -0.902 1.00 0.48 C ATOM 421 CD LYS A 29 5.703 8.818 -0.595 1.00 0.77 C ATOM 422 CE LYS A 29 4.457 8.896 -1.489 1.00 0.88 C ATOM 423 NZ LYS A 29 4.558 10.017 -2.459 1.00 1.49 N ATOM 0 H LYS A 29 5.515 4.053 0.758 1.00 0.35 H new ATOM 0 HA LYS A 29 6.169 4.930 -1.848 1.00 0.31 H new ATOM 0 HB2 LYS A 29 4.797 6.297 -0.535 1.00 0.34 H new ATOM 0 HB3 LYS A 29 5.944 6.341 0.790 1.00 0.34 H new ATOM 0 HG2 LYS A 29 7.523 7.669 -0.509 1.00 0.48 H new ATOM 0 HG3 LYS A 29 6.603 7.436 -1.981 1.00 0.48 H new ATOM 0 HD2 LYS A 29 5.405 8.818 0.453 1.00 0.77 H new ATOM 0 HD3 LYS A 29 6.323 9.701 -0.750 1.00 0.77 H new ATOM 0 HE2 LYS A 29 4.334 7.956 -2.027 1.00 0.88 H new ATOM 0 HE3 LYS A 29 3.570 9.027 -0.869 1.00 0.88 H new ATOM 0 HZ1 LYS A 29 3.605 10.297 -2.767 1.00 1.49 H new ATOM 0 HZ2 LYS A 29 5.027 10.827 -2.006 1.00 1.49 H new ATOM 0 HZ3 LYS A 29 5.113 9.713 -3.284 1.00 1.49 H new ATOM 437 N ARG A 30 8.777 4.326 -0.072 1.00 0.37 N ATOM 438 CA ARG A 30 10.214 4.132 -0.250 1.00 0.40 C ATOM 439 C ARG A 30 10.575 3.086 -1.327 1.00 0.41 C ATOM 440 O ARG A 30 11.728 3.047 -1.750 1.00 0.55 O ATOM 441 CB ARG A 30 10.870 3.800 1.104 1.00 0.50 C ATOM 442 CG ARG A 30 11.728 4.944 1.656 1.00 0.77 C ATOM 443 CD ARG A 30 10.889 6.146 2.119 1.00 1.17 C ATOM 444 NE ARG A 30 10.832 7.213 1.103 1.00 2.46 N ATOM 445 CZ ARG A 30 10.543 8.497 1.375 1.00 3.36 C ATOM 446 NH1 ARG A 30 10.101 8.832 2.593 1.00 3.62 N ATOM 447 NH2 ARG A 30 10.702 9.439 0.438 1.00 4.60 N ATOM 0 H ARG A 30 8.390 3.857 0.747 1.00 0.37 H new ATOM 0 HA ARG A 30 10.615 5.073 -0.625 1.00 0.40 H new ATOM 0 HB2 ARG A 30 10.092 3.556 1.827 1.00 0.50 H new ATOM 0 HB3 ARG A 30 11.490 2.911 0.992 1.00 0.50 H new ATOM 0 HG2 ARG A 30 12.321 4.576 2.493 1.00 0.77 H new ATOM 0 HG3 ARG A 30 12.429 5.270 0.888 1.00 0.77 H new ATOM 0 HD2 ARG A 30 9.877 5.813 2.350 1.00 1.17 H new ATOM 0 HD3 ARG A 30 11.311 6.547 3.041 1.00 1.17 H new ATOM 0 HE ARG A 30 11.024 6.961 0.133 1.00 2.46 H new ATOM 0 HH11 ARG A 30 9.985 8.115 3.309 1.00 3.62 H new ATOM 0 HH12 ARG A 30 9.880 9.805 2.806 1.00 3.62 H new ATOM 0 HH21 ARG A 30 11.044 9.184 -0.488 1.00 4.60 H new ATOM 0 HH22 ARG A 30 10.481 10.412 0.650 1.00 4.60 H new ATOM 461 N MET A 31 9.648 2.223 -1.760 1.00 0.34 N ATOM 462 CA MET A 31 9.952 1.131 -2.686 1.00 0.31 C ATOM 463 C MET A 31 10.220 1.657 -4.107 1.00 0.24 C ATOM 464 O MET A 31 9.476 2.501 -4.605 1.00 0.21 O ATOM 465 CB MET A 31 8.814 0.100 -2.705 1.00 0.33 C ATOM 466 CG MET A 31 8.742 -0.676 -1.383 1.00 0.50 C ATOM 467 SD MET A 31 10.038 -1.916 -1.135 1.00 1.35 S ATOM 468 CE MET A 31 9.437 -3.226 -2.225 1.00 2.05 C ATOM 0 H MET A 31 8.669 2.264 -1.478 1.00 0.34 H new ATOM 0 HA MET A 31 10.860 0.643 -2.331 1.00 0.31 H new ATOM 0 HB2 MET A 31 7.865 0.606 -2.884 1.00 0.33 H new ATOM 0 HB3 MET A 31 8.965 -0.596 -3.530 1.00 0.33 H new ATOM 0 HG2 MET A 31 8.784 0.038 -0.560 1.00 0.50 H new ATOM 0 HG3 MET A 31 7.773 -1.172 -1.325 1.00 0.50 H new ATOM 0 HE1 MET A 31 10.085 -4.098 -2.137 1.00 2.05 H new ATOM 0 HE2 MET A 31 8.421 -3.498 -1.940 1.00 2.05 H new ATOM 0 HE3 MET A 31 9.443 -2.873 -3.256 1.00 2.05 H new ATOM 478 N PRO A 32 11.261 1.157 -4.787 1.00 0.25 N ATOM 479 CA PRO A 32 11.672 1.658 -6.090 1.00 0.23 C ATOM 480 C PRO A 32 10.627 1.316 -7.156 1.00 0.21 C ATOM 481 O PRO A 32 10.595 0.182 -7.607 1.00 0.36 O ATOM 482 CB PRO A 32 13.007 0.951 -6.372 1.00 0.31 C ATOM 483 CG PRO A 32 12.896 -0.365 -5.597 1.00 0.33 C ATOM 484 CD PRO A 32 12.107 0.051 -4.359 1.00 0.32 C ATOM 0 HA PRO A 32 11.773 2.743 -6.107 1.00 0.23 H new ATOM 0 HB2 PRO A 32 13.149 0.776 -7.438 1.00 0.31 H new ATOM 0 HB3 PRO A 32 13.854 1.546 -6.031 1.00 0.31 H new ATOM 0 HG2 PRO A 32 12.377 -1.132 -6.171 1.00 0.33 H new ATOM 0 HG3 PRO A 32 13.875 -0.768 -5.338 1.00 0.33 H new ATOM 0 HD2 PRO A 32 11.508 -0.777 -3.980 1.00 0.32 H new ATOM 0 HD3 PRO A 32 12.774 0.357 -3.553 1.00 0.32 H new ATOM 492 N GLY A 33 9.769 2.259 -7.563 1.00 0.17 N ATOM 493 CA GLY A 33 8.782 2.064 -8.625 1.00 0.16 C ATOM 494 C GLY A 33 7.432 2.652 -8.225 1.00 0.19 C ATOM 495 O GLY A 33 6.554 2.840 -9.065 1.00 0.25 O ATOM 0 H GLY A 33 9.743 3.194 -7.155 1.00 0.17 H new ATOM 0 HA2 GLY A 33 9.131 2.536 -9.543 1.00 0.16 H new ATOM 0 HA3 GLY A 33 8.672 1.000 -8.835 1.00 0.16 H new ATOM 499 N VAL A 34 7.259 2.945 -6.934 1.00 0.18 N ATOM 500 CA VAL A 34 6.157 3.759 -6.459 1.00 0.18 C ATOM 501 C VAL A 34 6.342 5.207 -6.918 1.00 0.21 C ATOM 502 O VAL A 34 7.471 5.663 -7.104 1.00 0.25 O ATOM 503 CB VAL A 34 6.101 3.638 -4.932 1.00 0.20 C ATOM 504 CG1 VAL A 34 7.212 4.472 -4.282 1.00 0.25 C ATOM 505 CG2 VAL A 34 4.725 4.029 -4.380 1.00 0.26 C ATOM 0 H VAL A 34 7.883 2.621 -6.195 1.00 0.18 H new ATOM 0 HA VAL A 34 5.209 3.415 -6.873 1.00 0.18 H new ATOM 0 HB VAL A 34 6.264 2.590 -4.679 1.00 0.20 H new ATOM 0 HG11 VAL A 34 7.155 4.373 -3.198 1.00 0.25 H new ATOM 0 HG12 VAL A 34 8.183 4.118 -4.628 1.00 0.25 H new ATOM 0 HG13 VAL A 34 7.089 5.519 -4.557 1.00 0.25 H new ATOM 0 HG21 VAL A 34 4.727 3.930 -3.295 1.00 0.26 H new ATOM 0 HG22 VAL A 34 4.505 5.062 -4.649 1.00 0.26 H new ATOM 0 HG23 VAL A 34 3.964 3.374 -4.803 1.00 0.26 H new ATOM 515 N THR A 35 5.239 5.939 -7.060 1.00 0.27 N ATOM 516 CA THR A 35 5.238 7.395 -7.135 1.00 0.31 C ATOM 517 C THR A 35 4.576 7.937 -5.865 1.00 0.30 C ATOM 518 O THR A 35 5.210 8.637 -5.065 1.00 0.39 O ATOM 519 CB THR A 35 4.547 7.884 -8.427 1.00 0.39 C ATOM 520 OG1 THR A 35 4.152 6.790 -9.230 1.00 0.44 O ATOM 521 CG2 THR A 35 5.493 8.734 -9.279 1.00 0.45 C ATOM 0 H THR A 35 4.307 5.529 -7.127 1.00 0.27 H new ATOM 0 HA THR A 35 6.258 7.776 -7.186 1.00 0.31 H new ATOM 0 HB THR A 35 3.685 8.471 -8.111 1.00 0.39 H new ATOM 0 HG1 THR A 35 3.196 6.618 -9.101 1.00 0.44 H new ATOM 0 HG21 THR A 35 4.975 9.062 -10.180 1.00 0.45 H new ATOM 0 HG22 THR A 35 5.814 9.605 -8.708 1.00 0.45 H new ATOM 0 HG23 THR A 35 6.365 8.141 -9.556 1.00 0.45 H new ATOM 529 N ASP A 36 3.302 7.583 -5.653 1.00 0.28 N ATOM 530 CA ASP A 36 2.497 8.228 -4.627 1.00 0.30 C ATOM 531 C ASP A 36 1.578 7.273 -3.889 1.00 0.29 C ATOM 532 O ASP A 36 1.072 6.325 -4.471 1.00 0.40 O ATOM 533 CB ASP A 36 1.749 9.436 -5.203 1.00 0.43 C ATOM 534 CG ASP A 36 2.616 10.675 -5.127 1.00 1.81 C ATOM 535 OD1 ASP A 36 2.815 11.127 -3.976 1.00 2.28 O ATOM 536 OD2 ASP A 36 3.139 11.091 -6.179 1.00 3.39 O ATOM 0 H ASP A 36 2.815 6.857 -6.179 1.00 0.28 H new ATOM 0 HA ASP A 36 3.188 8.592 -3.867 1.00 0.30 H new ATOM 0 HB2 ASP A 36 1.472 9.241 -6.239 1.00 0.43 H new ATOM 0 HB3 ASP A 36 0.823 9.597 -4.650 1.00 0.43 H new ATOM 541 N ALA A 37 1.375 7.551 -2.599 1.00 0.31 N ATOM 542 CA ALA A 37 0.456 6.855 -1.715 1.00 0.37 C ATOM 543 C ALA A 37 -0.736 7.768 -1.437 1.00 0.65 C ATOM 544 O ALA A 37 -0.576 8.990 -1.433 1.00 1.17 O ATOM 545 CB ALA A 37 1.189 6.555 -0.409 1.00 0.70 C ATOM 0 H ALA A 37 1.874 8.305 -2.126 1.00 0.31 H new ATOM 0 HA ALA A 37 0.106 5.927 -2.167 1.00 0.37 H new ATOM 0 HB1 ALA A 37 0.518 6.032 0.273 1.00 0.70 H new ATOM 0 HB2 ALA A 37 2.058 5.930 -0.615 1.00 0.70 H new ATOM 0 HB3 ALA A 37 1.515 7.489 0.048 1.00 0.70 H new ATOM 551 N ASN A 38 -1.918 7.206 -1.179 1.00 0.41 N ATOM 552 CA ASN A 38 -3.110 7.959 -0.814 1.00 0.54 C ATOM 553 C ASN A 38 -3.995 7.081 0.073 1.00 0.44 C ATOM 554 O ASN A 38 -4.675 6.176 -0.406 1.00 0.38 O ATOM 555 CB ASN A 38 -3.842 8.456 -2.075 1.00 0.65 C ATOM 556 CG ASN A 38 -3.891 9.981 -2.147 1.00 0.90 C ATOM 557 OD1 ASN A 38 -4.963 10.571 -2.210 1.00 1.96 O ATOM 558 ND2 ASN A 38 -2.735 10.637 -2.133 1.00 0.88 N ATOM 0 H ASN A 38 -2.072 6.199 -1.220 1.00 0.41 H new ATOM 0 HA ASN A 38 -2.838 8.849 -0.247 1.00 0.54 H new ATOM 0 HB2 ASN A 38 -3.341 8.068 -2.962 1.00 0.65 H new ATOM 0 HB3 ASN A 38 -4.858 8.060 -2.084 1.00 0.65 H new ATOM 0 HD21 ASN A 38 -2.726 11.656 -2.175 1.00 0.88 H new ATOM 0 HD22 ASN A 38 -1.857 10.121 -2.080 1.00 0.88 H new ATOM 565 N VAL A 39 -3.953 7.321 1.383 1.00 0.50 N ATOM 566 CA VAL A 39 -4.656 6.521 2.377 1.00 0.51 C ATOM 567 C VAL A 39 -6.112 6.981 2.523 1.00 0.46 C ATOM 568 O VAL A 39 -6.384 8.178 2.481 1.00 0.53 O ATOM 569 CB VAL A 39 -3.861 6.556 3.697 1.00 0.71 C ATOM 570 CG1 VAL A 39 -3.595 7.974 4.227 1.00 1.07 C ATOM 571 CG2 VAL A 39 -4.590 5.762 4.777 1.00 0.94 C ATOM 0 H VAL A 39 -3.419 8.091 1.787 1.00 0.50 H new ATOM 0 HA VAL A 39 -4.715 5.481 2.056 1.00 0.51 H new ATOM 0 HB VAL A 39 -2.894 6.109 3.466 1.00 0.71 H new ATOM 0 HG11 VAL A 39 -3.031 7.915 5.158 1.00 1.07 H new ATOM 0 HG12 VAL A 39 -3.021 8.536 3.490 1.00 1.07 H new ATOM 0 HG13 VAL A 39 -4.544 8.478 4.409 1.00 1.07 H new ATOM 0 HG21 VAL A 39 -4.016 5.796 5.703 1.00 0.94 H new ATOM 0 HG22 VAL A 39 -5.576 6.196 4.945 1.00 0.94 H new ATOM 0 HG23 VAL A 39 -4.699 4.726 4.456 1.00 0.94 H new ATOM 581 N ASN A 40 -7.044 6.032 2.701 1.00 0.43 N ATOM 582 CA ASN A 40 -8.468 6.279 2.882 1.00 0.46 C ATOM 583 C ASN A 40 -9.062 5.364 3.954 1.00 0.47 C ATOM 584 O ASN A 40 -9.917 4.514 3.687 1.00 0.46 O ATOM 585 CB ASN A 40 -9.212 6.128 1.548 1.00 0.48 C ATOM 586 CG ASN A 40 -10.607 6.744 1.634 1.00 0.85 C ATOM 587 OD1 ASN A 40 -10.894 7.538 2.524 1.00 1.01 O ATOM 588 ND2 ASN A 40 -11.503 6.359 0.731 1.00 1.27 N ATOM 0 H ASN A 40 -6.810 5.039 2.722 1.00 0.43 H new ATOM 0 HA ASN A 40 -8.592 7.305 3.228 1.00 0.46 H new ATOM 0 HB2 ASN A 40 -8.644 6.611 0.753 1.00 0.48 H new ATOM 0 HB3 ASN A 40 -9.291 5.073 1.287 1.00 0.48 H new ATOM 0 HD21 ASN A 40 -12.454 6.725 0.768 1.00 1.27 H new ATOM 0 HD22 ASN A 40 -11.239 5.698 0.001 1.00 1.27 H new ATOM 595 N LEU A 41 -8.629 5.555 5.203 1.00 0.53 N ATOM 596 CA LEU A 41 -9.117 4.755 6.320 1.00 0.60 C ATOM 597 C LEU A 41 -10.586 4.997 6.639 1.00 0.70 C ATOM 598 O LEU A 41 -11.207 4.159 7.286 1.00 0.76 O ATOM 599 CB LEU A 41 -8.244 4.938 7.564 1.00 0.77 C ATOM 600 CG LEU A 41 -6.835 4.387 7.326 1.00 0.77 C ATOM 601 CD1 LEU A 41 -6.004 4.459 8.611 1.00 1.05 C ATOM 602 CD2 LEU A 41 -6.882 2.946 6.803 1.00 0.62 C ATOM 0 H LEU A 41 -7.939 6.260 5.462 1.00 0.53 H new ATOM 0 HA LEU A 41 -9.042 3.716 5.998 1.00 0.60 H new ATOM 0 HB2 LEU A 41 -8.187 5.996 7.821 1.00 0.77 H new ATOM 0 HB3 LEU A 41 -8.700 4.428 8.412 1.00 0.77 H new ATOM 0 HG LEU A 41 -6.360 5.007 6.566 1.00 0.77 H new ATOM 0 HD11 LEU A 41 -5.006 4.063 8.422 1.00 1.05 H new ATOM 0 HD12 LEU A 41 -5.927 5.496 8.937 1.00 1.05 H new ATOM 0 HD13 LEU A 41 -6.487 3.869 9.390 1.00 1.05 H new ATOM 0 HD21 LEU A 41 -5.866 2.583 6.644 1.00 0.62 H new ATOM 0 HD22 LEU A 41 -7.384 2.310 7.532 1.00 0.62 H new ATOM 0 HD23 LEU A 41 -7.429 2.919 5.860 1.00 0.62 H new ATOM 614 N ALA A 42 -11.172 6.065 6.095 1.00 0.71 N ATOM 615 CA ALA A 42 -12.619 6.242 6.076 1.00 0.78 C ATOM 616 C ALA A 42 -13.313 5.008 5.487 1.00 0.80 C ATOM 617 O ALA A 42 -14.477 4.748 5.776 1.00 0.97 O ATOM 618 CB ALA A 42 -12.980 7.485 5.258 1.00 0.75 C ATOM 0 H ALA A 42 -10.656 6.828 5.657 1.00 0.71 H new ATOM 0 HA ALA A 42 -12.964 6.372 7.102 1.00 0.78 H new ATOM 0 HB1 ALA A 42 -14.063 7.612 5.248 1.00 0.75 H new ATOM 0 HB2 ALA A 42 -12.516 8.363 5.707 1.00 0.75 H new ATOM 0 HB3 ALA A 42 -12.619 7.366 4.237 1.00 0.75 H new ATOM 624 N THR A 43 -12.592 4.263 4.644 1.00 0.67 N ATOM 625 CA THR A 43 -13.058 3.064 3.976 1.00 0.66 C ATOM 626 C THR A 43 -12.104 1.890 4.266 1.00 0.62 C ATOM 627 O THR A 43 -12.113 0.902 3.537 1.00 0.59 O ATOM 628 CB THR A 43 -13.160 3.434 2.484 1.00 0.64 C ATOM 629 OG1 THR A 43 -13.875 4.652 2.362 1.00 0.70 O ATOM 630 CG2 THR A 43 -13.876 2.396 1.625 1.00 0.67 C ATOM 0 H THR A 43 -11.628 4.496 4.404 1.00 0.67 H new ATOM 0 HA THR A 43 -14.031 2.725 4.331 1.00 0.66 H new ATOM 0 HB THR A 43 -12.134 3.503 2.123 1.00 0.64 H new ATOM 0 HG1 THR A 43 -13.944 4.897 1.416 1.00 0.70 H new ATOM 0 HG21 THR A 43 -13.903 2.736 0.590 1.00 0.67 H new ATOM 0 HG22 THR A 43 -13.343 1.447 1.681 1.00 0.67 H new ATOM 0 HG23 THR A 43 -14.895 2.262 1.989 1.00 0.67 H new ATOM 638 N GLU A 44 -11.262 1.987 5.308 1.00 0.62 N ATOM 639 CA GLU A 44 -10.249 0.984 5.651 1.00 0.62 C ATOM 640 C GLU A 44 -9.416 0.560 4.430 1.00 0.60 C ATOM 641 O GLU A 44 -8.985 -0.591 4.322 1.00 0.72 O ATOM 642 CB GLU A 44 -10.901 -0.208 6.368 1.00 0.69 C ATOM 643 CG GLU A 44 -11.540 0.232 7.694 1.00 0.74 C ATOM 644 CD GLU A 44 -12.179 -0.924 8.456 1.00 1.54 C ATOM 645 OE1 GLU A 44 -12.031 -2.076 7.995 1.00 2.48 O ATOM 646 OE2 GLU A 44 -12.801 -0.627 9.498 1.00 2.26 O ATOM 0 H GLU A 44 -11.269 2.782 5.946 1.00 0.62 H new ATOM 0 HA GLU A 44 -9.541 1.438 6.344 1.00 0.62 H new ATOM 0 HB2 GLU A 44 -11.660 -0.654 5.725 1.00 0.69 H new ATOM 0 HB3 GLU A 44 -10.152 -0.977 6.558 1.00 0.69 H new ATOM 0 HG2 GLU A 44 -10.780 0.698 8.321 1.00 0.74 H new ATOM 0 HG3 GLU A 44 -12.296 0.991 7.493 1.00 0.74 H new ATOM 653 N THR A 45 -9.188 1.503 3.512 1.00 0.48 N ATOM 654 CA THR A 45 -8.646 1.241 2.192 1.00 0.43 C ATOM 655 C THR A 45 -7.517 2.221 1.938 1.00 0.39 C ATOM 656 O THR A 45 -7.518 3.334 2.463 1.00 0.40 O ATOM 657 CB THR A 45 -9.779 1.331 1.152 1.00 0.44 C ATOM 658 OG1 THR A 45 -10.652 0.238 1.334 1.00 0.61 O ATOM 659 CG2 THR A 45 -9.323 1.302 -0.311 1.00 0.39 C ATOM 0 H THR A 45 -9.382 2.490 3.678 1.00 0.48 H new ATOM 0 HA THR A 45 -8.232 0.236 2.116 1.00 0.43 H new ATOM 0 HB THR A 45 -10.249 2.299 1.323 1.00 0.44 H new ATOM 0 HG1 THR A 45 -11.282 0.439 2.057 1.00 0.61 H new ATOM 0 HG21 THR A 45 -10.193 1.370 -0.965 1.00 0.39 H new ATOM 0 HG22 THR A 45 -8.658 2.145 -0.502 1.00 0.39 H new ATOM 0 HG23 THR A 45 -8.793 0.370 -0.509 1.00 0.39 H new ATOM 667 N VAL A 46 -6.531 1.795 1.157 1.00 0.36 N ATOM 668 CA VAL A 46 -5.443 2.651 0.738 1.00 0.34 C ATOM 669 C VAL A 46 -5.204 2.471 -0.755 1.00 0.30 C ATOM 670 O VAL A 46 -5.388 1.376 -1.289 1.00 0.35 O ATOM 671 CB VAL A 46 -4.223 2.378 1.622 1.00 0.44 C ATOM 672 CG1 VAL A 46 -3.821 0.897 1.635 1.00 0.55 C ATOM 673 CG2 VAL A 46 -3.008 3.193 1.183 1.00 0.39 C ATOM 0 H VAL A 46 -6.469 0.842 0.799 1.00 0.36 H new ATOM 0 HA VAL A 46 -5.682 3.706 0.873 1.00 0.34 H new ATOM 0 HB VAL A 46 -4.528 2.675 2.625 1.00 0.44 H new ATOM 0 HG11 VAL A 46 -2.951 0.762 2.277 1.00 0.55 H new ATOM 0 HG12 VAL A 46 -4.649 0.299 2.015 1.00 0.55 H new ATOM 0 HG13 VAL A 46 -3.577 0.577 0.622 1.00 0.55 H new ATOM 0 HG21 VAL A 46 -2.165 2.970 1.836 1.00 0.39 H new ATOM 0 HG22 VAL A 46 -2.749 2.936 0.156 1.00 0.39 H new ATOM 0 HG23 VAL A 46 -3.242 4.256 1.243 1.00 0.39 H new ATOM 683 N ASN A 47 -4.843 3.576 -1.410 1.00 0.25 N ATOM 684 CA ASN A 47 -4.533 3.667 -2.821 1.00 0.28 C ATOM 685 C ASN A 47 -3.050 3.966 -2.960 1.00 0.23 C ATOM 686 O ASN A 47 -2.497 4.696 -2.138 1.00 0.26 O ATOM 687 CB ASN A 47 -5.391 4.765 -3.463 1.00 0.45 C ATOM 688 CG ASN A 47 -5.100 4.958 -4.951 1.00 0.99 C ATOM 689 OD1 ASN A 47 -5.832 4.462 -5.799 1.00 2.38 O ATOM 690 ND2 ASN A 47 -4.059 5.717 -5.289 1.00 0.70 N ATOM 0 H ASN A 47 -4.757 4.475 -0.936 1.00 0.25 H new ATOM 0 HA ASN A 47 -4.756 2.731 -3.333 1.00 0.28 H new ATOM 0 HB2 ASN A 47 -6.445 4.517 -3.334 1.00 0.45 H new ATOM 0 HB3 ASN A 47 -5.218 5.706 -2.940 1.00 0.45 H new ATOM 0 HD21 ASN A 47 -3.857 5.896 -6.272 1.00 0.70 H new ATOM 0 HD22 ASN A 47 -3.464 6.119 -4.564 1.00 0.70 H new ATOM 697 N VAL A 48 -2.406 3.428 -3.992 1.00 0.26 N ATOM 698 CA VAL A 48 -1.017 3.727 -4.289 1.00 0.27 C ATOM 699 C VAL A 48 -0.804 3.652 -5.799 1.00 0.25 C ATOM 700 O VAL A 48 -1.328 2.758 -6.463 1.00 0.23 O ATOM 701 CB VAL A 48 -0.079 2.831 -3.456 1.00 0.29 C ATOM 702 CG1 VAL A 48 -0.311 1.340 -3.707 1.00 0.30 C ATOM 703 CG2 VAL A 48 1.398 3.160 -3.711 1.00 0.32 C ATOM 0 H VAL A 48 -2.837 2.772 -4.644 1.00 0.26 H new ATOM 0 HA VAL A 48 -0.763 4.745 -3.992 1.00 0.27 H new ATOM 0 HB VAL A 48 -0.321 3.045 -2.415 1.00 0.29 H new ATOM 0 HG11 VAL A 48 0.377 0.757 -3.095 1.00 0.30 H new ATOM 0 HG12 VAL A 48 -1.337 1.082 -3.446 1.00 0.30 H new ATOM 0 HG13 VAL A 48 -0.138 1.117 -4.760 1.00 0.30 H new ATOM 0 HG21 VAL A 48 2.026 2.507 -3.105 1.00 0.32 H new ATOM 0 HG22 VAL A 48 1.628 3.008 -4.766 1.00 0.32 H new ATOM 0 HG23 VAL A 48 1.591 4.199 -3.443 1.00 0.32 H new ATOM 713 N ILE A 49 -0.071 4.631 -6.333 1.00 0.27 N ATOM 714 CA ILE A 49 0.295 4.747 -7.729 1.00 0.24 C ATOM 715 C ILE A 49 1.734 4.249 -7.871 1.00 0.23 C ATOM 716 O ILE A 49 2.641 4.799 -7.240 1.00 0.35 O ATOM 717 CB ILE A 49 0.107 6.195 -8.227 1.00 0.30 C ATOM 718 CG1 ILE A 49 -1.273 6.773 -7.848 1.00 0.32 C ATOM 719 CG2 ILE A 49 0.233 6.220 -9.756 1.00 0.42 C ATOM 720 CD1 ILE A 49 -1.189 7.833 -6.748 1.00 0.99 C ATOM 0 H ILE A 49 0.297 5.397 -5.769 1.00 0.27 H new ATOM 0 HA ILE A 49 -0.354 4.137 -8.357 1.00 0.24 H new ATOM 0 HB ILE A 49 0.875 6.805 -7.751 1.00 0.30 H new ATOM 0 HG12 ILE A 49 -1.734 7.210 -8.733 1.00 0.32 H new ATOM 0 HG13 ILE A 49 -1.923 5.963 -7.517 1.00 0.32 H new ATOM 0 HG21 ILE A 49 0.101 7.241 -10.115 1.00 0.42 H new ATOM 0 HG22 ILE A 49 1.219 5.858 -10.046 1.00 0.42 H new ATOM 0 HG23 ILE A 49 -0.532 5.579 -10.195 1.00 0.42 H new ATOM 0 HD11 ILE A 49 -2.189 8.204 -6.523 1.00 0.99 H new ATOM 0 HD12 ILE A 49 -0.755 7.392 -5.851 1.00 0.99 H new ATOM 0 HD13 ILE A 49 -0.563 8.659 -7.086 1.00 0.99 H new ATOM 732 N TYR A 50 1.930 3.195 -8.671 1.00 0.16 N ATOM 733 CA TYR A 50 3.238 2.595 -8.927 1.00 0.16 C ATOM 734 C TYR A 50 3.332 2.102 -10.363 1.00 0.20 C ATOM 735 O TYR A 50 2.306 1.999 -11.044 1.00 0.25 O ATOM 736 CB TYR A 50 3.512 1.427 -7.970 1.00 0.16 C ATOM 737 CG TYR A 50 2.401 0.389 -7.879 1.00 0.19 C ATOM 738 CD1 TYR A 50 2.105 -0.448 -8.974 1.00 1.65 C ATOM 739 CD2 TYR A 50 1.713 0.204 -6.668 1.00 1.75 C ATOM 740 CE1 TYR A 50 1.155 -1.475 -8.849 1.00 1.62 C ATOM 741 CE2 TYR A 50 0.797 -0.855 -6.531 1.00 1.79 C ATOM 742 CZ TYR A 50 0.528 -1.704 -7.617 1.00 0.31 C ATOM 743 OH TYR A 50 -0.183 -2.853 -7.427 1.00 0.38 O ATOM 0 H TYR A 50 1.169 2.729 -9.166 1.00 0.16 H new ATOM 0 HA TYR A 50 3.988 3.368 -8.761 1.00 0.16 H new ATOM 0 HB2 TYR A 50 4.429 0.928 -8.284 1.00 0.16 H new ATOM 0 HB3 TYR A 50 3.694 1.830 -6.974 1.00 0.16 H new ATOM 0 HD1 TYR A 50 2.612 -0.299 -9.916 1.00 1.65 H new ATOM 0 HD2 TYR A 50 1.888 0.876 -5.841 1.00 1.75 H new ATOM 0 HE1 TYR A 50 0.908 -2.088 -9.703 1.00 1.62 H new ATOM 0 HE2 TYR A 50 0.298 -1.016 -5.587 1.00 1.79 H new ATOM 0 HH TYR A 50 -0.555 -2.862 -6.520 1.00 0.38 H new ATOM 753 N ASP A 51 4.556 1.766 -10.790 1.00 0.22 N ATOM 754 CA ASP A 51 4.833 1.287 -12.131 1.00 0.30 C ATOM 755 C ASP A 51 5.166 -0.209 -12.119 1.00 0.25 C ATOM 756 O ASP A 51 6.126 -0.596 -11.450 1.00 0.21 O ATOM 757 CB ASP A 51 5.988 2.093 -12.713 1.00 0.44 C ATOM 758 CG ASP A 51 6.081 1.819 -14.209 1.00 0.60 C ATOM 759 OD1 ASP A 51 6.282 0.634 -14.553 1.00 1.37 O ATOM 760 OD2 ASP A 51 5.860 2.774 -14.983 1.00 1.47 O ATOM 0 H ASP A 51 5.385 1.823 -10.199 1.00 0.22 H new ATOM 0 HA ASP A 51 3.947 1.419 -12.752 1.00 0.30 H new ATOM 0 HB2 ASP A 51 5.832 3.157 -12.534 1.00 0.44 H new ATOM 0 HB3 ASP A 51 6.922 1.821 -12.222 1.00 0.44 H new ATOM 765 N PRO A 52 4.429 -1.051 -12.869 1.00 0.33 N ATOM 766 CA PRO A 52 4.626 -2.495 -12.903 1.00 0.38 C ATOM 767 C PRO A 52 5.925 -2.919 -13.594 1.00 0.39 C ATOM 768 O PRO A 52 6.149 -4.118 -13.750 1.00 0.59 O ATOM 769 CB PRO A 52 3.394 -3.045 -13.625 1.00 0.54 C ATOM 770 CG PRO A 52 3.063 -1.932 -14.614 1.00 0.58 C ATOM 771 CD PRO A 52 3.398 -0.667 -13.823 1.00 0.46 C ATOM 0 HA PRO A 52 4.729 -2.892 -11.893 1.00 0.38 H new ATOM 0 HB2 PRO A 52 3.607 -3.987 -14.131 1.00 0.54 H new ATOM 0 HB3 PRO A 52 2.571 -3.233 -12.936 1.00 0.54 H new ATOM 0 HG2 PRO A 52 3.658 -2.009 -15.524 1.00 0.58 H new ATOM 0 HG3 PRO A 52 2.016 -1.956 -14.914 1.00 0.58 H new ATOM 0 HD2 PRO A 52 3.753 0.124 -14.484 1.00 0.46 H new ATOM 0 HD3 PRO A 52 2.516 -0.282 -13.311 1.00 0.46 H new ATOM 779 N ALA A 53 6.787 -1.982 -13.998 1.00 0.30 N ATOM 780 CA ALA A 53 8.077 -2.327 -14.579 1.00 0.35 C ATOM 781 C ALA A 53 8.964 -2.837 -13.450 1.00 0.30 C ATOM 782 O ALA A 53 9.464 -3.960 -13.487 1.00 0.40 O ATOM 783 CB ALA A 53 8.685 -1.111 -15.286 1.00 0.39 C ATOM 0 H ALA A 53 6.610 -0.980 -13.931 1.00 0.30 H new ATOM 0 HA ALA A 53 7.973 -3.104 -15.337 1.00 0.35 H new ATOM 0 HB1 ALA A 53 9.649 -1.384 -15.715 1.00 0.39 H new ATOM 0 HB2 ALA A 53 8.015 -0.779 -16.079 1.00 0.39 H new ATOM 0 HB3 ALA A 53 8.824 -0.304 -14.567 1.00 0.39 H new ATOM 789 N GLU A 54 9.104 -2.008 -12.419 1.00 0.25 N ATOM 790 CA GLU A 54 9.776 -2.344 -11.181 1.00 0.23 C ATOM 791 C GLU A 54 8.819 -3.073 -10.230 1.00 0.30 C ATOM 792 O GLU A 54 9.210 -4.012 -9.536 1.00 0.45 O ATOM 793 CB GLU A 54 10.247 -1.031 -10.544 1.00 0.29 C ATOM 794 CG GLU A 54 11.387 -0.354 -11.324 1.00 0.42 C ATOM 795 CD GLU A 54 10.908 0.282 -12.622 1.00 2.23 C ATOM 796 OE1 GLU A 54 9.808 0.875 -12.574 1.00 3.68 O ATOM 797 OE2 GLU A 54 11.627 0.140 -13.631 1.00 3.11 O ATOM 0 H GLU A 54 8.739 -1.056 -12.429 1.00 0.25 H new ATOM 0 HA GLU A 54 10.620 -3.006 -11.376 1.00 0.23 H new ATOM 0 HB2 GLU A 54 9.403 -0.344 -10.477 1.00 0.29 H new ATOM 0 HB3 GLU A 54 10.580 -1.228 -9.525 1.00 0.29 H new ATOM 0 HG2 GLU A 54 11.848 0.410 -10.698 1.00 0.42 H new ATOM 0 HG3 GLU A 54 12.158 -1.091 -11.547 1.00 0.42 H new ATOM 804 N THR A 55 7.584 -2.576 -10.154 1.00 0.33 N ATOM 805 CA THR A 55 6.793 -2.522 -8.934 1.00 0.22 C ATOM 806 C THR A 55 5.295 -2.758 -9.012 1.00 0.26 C ATOM 807 O THR A 55 4.559 -2.080 -9.718 1.00 0.47 O ATOM 808 CB THR A 55 7.114 -1.211 -8.250 1.00 0.38 C ATOM 809 OG1 THR A 55 8.480 -1.346 -7.923 1.00 0.64 O ATOM 810 CG2 THR A 55 6.436 -1.029 -6.908 1.00 0.45 C ATOM 0 H THR A 55 7.097 -2.191 -10.963 1.00 0.33 H new ATOM 0 HA THR A 55 7.094 -3.401 -8.363 1.00 0.22 H new ATOM 0 HB THR A 55 6.813 -0.389 -8.900 1.00 0.38 H new ATOM 0 HG1 THR A 55 8.809 -0.507 -7.539 1.00 0.64 H new ATOM 0 HG21 THR A 55 6.719 -0.065 -6.485 1.00 0.45 H new ATOM 0 HG22 THR A 55 5.354 -1.065 -7.039 1.00 0.45 H new ATOM 0 HG23 THR A 55 6.746 -1.826 -6.233 1.00 0.45 H new ATOM 818 N GLY A 56 4.818 -3.627 -8.121 1.00 0.28 N ATOM 819 CA GLY A 56 3.424 -3.654 -7.765 1.00 0.51 C ATOM 820 C GLY A 56 3.201 -4.599 -6.598 1.00 0.33 C ATOM 821 O GLY A 56 4.133 -4.940 -5.865 1.00 0.25 O ATOM 0 H GLY A 56 5.390 -4.319 -7.638 1.00 0.28 H new ATOM 0 HA2 GLY A 56 3.089 -2.651 -7.500 1.00 0.51 H new ATOM 0 HA3 GLY A 56 2.829 -3.973 -8.620 1.00 0.51 H new ATOM 825 N THR A 57 1.946 -5.019 -6.474 1.00 0.31 N ATOM 826 CA THR A 57 1.394 -5.976 -5.529 1.00 0.24 C ATOM 827 C THR A 57 2.404 -7.055 -5.115 1.00 0.20 C ATOM 828 O THR A 57 2.587 -7.289 -3.924 1.00 0.23 O ATOM 829 CB THR A 57 0.056 -6.514 -6.087 1.00 0.29 C ATOM 830 OG1 THR A 57 -0.372 -7.665 -5.405 1.00 0.56 O ATOM 831 CG2 THR A 57 0.042 -6.793 -7.596 1.00 0.37 C ATOM 0 H THR A 57 1.221 -4.660 -7.096 1.00 0.31 H new ATOM 0 HA THR A 57 1.174 -5.476 -4.586 1.00 0.24 H new ATOM 0 HB THR A 57 -0.638 -5.692 -5.915 1.00 0.29 H new ATOM 0 HG1 THR A 57 -1.221 -7.974 -5.785 1.00 0.56 H new ATOM 0 HG21 THR A 57 -0.940 -7.166 -7.888 1.00 0.37 H new ATOM 0 HG22 THR A 57 0.256 -5.872 -8.138 1.00 0.37 H new ATOM 0 HG23 THR A 57 0.800 -7.539 -7.835 1.00 0.37 H new ATOM 839 N ALA A 58 3.104 -7.669 -6.075 1.00 0.22 N ATOM 840 CA ALA A 58 4.151 -8.648 -5.804 1.00 0.23 C ATOM 841 C ALA A 58 5.141 -8.168 -4.732 1.00 0.21 C ATOM 842 O ALA A 58 5.375 -8.854 -3.741 1.00 0.25 O ATOM 843 CB ALA A 58 4.896 -8.968 -7.105 1.00 0.26 C ATOM 0 H ALA A 58 2.955 -7.496 -7.069 1.00 0.22 H new ATOM 0 HA ALA A 58 3.673 -9.546 -5.414 1.00 0.23 H new ATOM 0 HB1 ALA A 58 5.679 -9.699 -6.905 1.00 0.26 H new ATOM 0 HB2 ALA A 58 4.196 -9.376 -7.834 1.00 0.26 H new ATOM 0 HB3 ALA A 58 5.343 -8.057 -7.502 1.00 0.26 H new ATOM 849 N ALA A 59 5.758 -7.004 -4.956 1.00 0.17 N ATOM 850 CA ALA A 59 6.740 -6.446 -4.039 1.00 0.15 C ATOM 851 C ALA A 59 6.030 -5.909 -2.803 1.00 0.15 C ATOM 852 O ALA A 59 6.526 -5.982 -1.677 1.00 0.17 O ATOM 853 CB ALA A 59 7.541 -5.351 -4.750 1.00 0.18 C ATOM 0 H ALA A 59 5.587 -6.427 -5.779 1.00 0.17 H new ATOM 0 HA ALA A 59 7.439 -7.219 -3.719 1.00 0.15 H new ATOM 0 HB1 ALA A 59 8.276 -4.933 -4.062 1.00 0.18 H new ATOM 0 HB2 ALA A 59 8.052 -5.777 -5.613 1.00 0.18 H new ATOM 0 HB3 ALA A 59 6.865 -4.562 -5.081 1.00 0.18 H new ATOM 859 N ILE A 60 4.866 -5.309 -3.052 1.00 0.16 N ATOM 860 CA ILE A 60 4.132 -4.569 -2.061 1.00 0.17 C ATOM 861 C ILE A 60 3.666 -5.495 -0.945 1.00 0.16 C ATOM 862 O ILE A 60 4.030 -5.248 0.197 1.00 0.19 O ATOM 863 CB ILE A 60 3.070 -3.707 -2.772 1.00 0.21 C ATOM 864 CG1 ILE A 60 3.720 -2.340 -3.015 1.00 0.31 C ATOM 865 CG2 ILE A 60 1.762 -3.553 -1.995 1.00 0.28 C ATOM 866 CD1 ILE A 60 3.052 -1.508 -4.109 1.00 0.62 C ATOM 0 H ILE A 60 4.412 -5.332 -3.965 1.00 0.16 H new ATOM 0 HA ILE A 60 4.752 -3.849 -1.527 1.00 0.17 H new ATOM 0 HB ILE A 60 2.776 -4.202 -3.698 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.704 -1.773 -2.084 1.00 0.31 H new ATOM 0 HG13 ILE A 60 4.767 -2.491 -3.279 1.00 0.31 H new ATOM 0 HG21 ILE A 60 1.071 -2.933 -2.566 1.00 0.28 H new ATOM 0 HG22 ILE A 60 1.318 -4.535 -1.832 1.00 0.28 H new ATOM 0 HG23 ILE A 60 1.964 -3.081 -1.033 1.00 0.28 H new ATOM 0 HD11 ILE A 60 3.575 -0.558 -4.214 1.00 0.62 H new ATOM 0 HD12 ILE A 60 3.091 -2.050 -5.054 1.00 0.62 H new ATOM 0 HD13 ILE A 60 2.012 -1.322 -3.841 1.00 0.62 H new ATOM 878 N GLN A 61 2.936 -6.577 -1.237 1.00 0.15 N ATOM 879 CA GLN A 61 2.513 -7.518 -0.200 1.00 0.17 C ATOM 880 C GLN A 61 3.706 -7.954 0.654 1.00 0.16 C ATOM 881 O GLN A 61 3.643 -7.891 1.879 1.00 0.17 O ATOM 882 CB GLN A 61 1.846 -8.761 -0.801 1.00 0.24 C ATOM 883 CG GLN A 61 0.315 -8.725 -0.810 1.00 0.35 C ATOM 884 CD GLN A 61 -0.278 -8.027 -2.019 1.00 0.40 C ATOM 885 OE1 GLN A 61 -0.991 -8.647 -2.796 1.00 0.77 O ATOM 886 NE2 GLN A 61 -0.006 -6.740 -2.176 1.00 0.34 N ATOM 0 H GLN A 61 2.628 -6.820 -2.179 1.00 0.15 H new ATOM 0 HA GLN A 61 1.785 -6.999 0.424 1.00 0.17 H new ATOM 0 HB2 GLN A 61 2.199 -8.887 -1.825 1.00 0.24 H new ATOM 0 HB3 GLN A 61 2.172 -9.638 -0.241 1.00 0.24 H new ATOM 0 HG2 GLN A 61 -0.063 -9.747 -0.772 1.00 0.35 H new ATOM 0 HG3 GLN A 61 -0.032 -8.223 0.093 1.00 0.35 H new ATOM 0 HE21 GLN A 61 0.594 -6.260 -1.505 1.00 0.34 H new ATOM 0 HE22 GLN A 61 -0.396 -6.229 -2.968 1.00 0.34 H new ATOM 895 N GLU A 62 4.787 -8.377 -0.008 1.00 0.17 N ATOM 896 CA GLU A 62 6.040 -8.737 0.638 1.00 0.20 C ATOM 897 C GLU A 62 6.435 -7.735 1.719 1.00 0.21 C ATOM 898 O GLU A 62 6.619 -8.087 2.885 1.00 0.28 O ATOM 899 CB GLU A 62 7.141 -8.878 -0.434 1.00 0.23 C ATOM 900 CG GLU A 62 8.002 -10.131 -0.253 1.00 0.35 C ATOM 901 CD GLU A 62 8.918 -10.026 0.966 1.00 1.12 C ATOM 902 OE1 GLU A 62 9.403 -8.901 1.223 1.00 2.13 O ATOM 903 OE2 GLU A 62 9.132 -11.071 1.615 1.00 1.97 O ATOM 0 H GLU A 62 4.810 -8.478 -1.023 1.00 0.17 H new ATOM 0 HA GLU A 62 5.909 -9.693 1.144 1.00 0.20 H new ATOM 0 HB2 GLU A 62 6.678 -8.903 -1.420 1.00 0.23 H new ATOM 0 HB3 GLU A 62 7.782 -7.997 -0.405 1.00 0.23 H new ATOM 0 HG2 GLU A 62 7.356 -11.002 -0.147 1.00 0.35 H new ATOM 0 HG3 GLU A 62 8.605 -10.288 -1.147 1.00 0.35 H new ATOM 910 N LYS A 63 6.541 -6.462 1.345 1.00 0.20 N ATOM 911 CA LYS A 63 6.941 -5.471 2.307 1.00 0.24 C ATOM 912 C LYS A 63 5.829 -5.235 3.330 1.00 0.22 C ATOM 913 O LYS A 63 6.134 -5.135 4.513 1.00 0.25 O ATOM 914 CB LYS A 63 7.417 -4.212 1.580 1.00 0.27 C ATOM 915 CG LYS A 63 8.942 -4.073 1.708 1.00 0.40 C ATOM 916 CD LYS A 63 9.668 -5.160 0.884 1.00 0.49 C ATOM 917 CE LYS A 63 10.486 -6.165 1.709 1.00 1.09 C ATOM 918 NZ LYS A 63 11.691 -5.564 2.308 1.00 1.69 N ATOM 0 H LYS A 63 6.358 -6.111 0.405 1.00 0.20 H new ATOM 0 HA LYS A 63 7.792 -5.824 2.890 1.00 0.24 H new ATOM 0 HB2 LYS A 63 7.136 -4.262 0.528 1.00 0.27 H new ATOM 0 HB3 LYS A 63 6.927 -3.333 2.000 1.00 0.27 H new ATOM 0 HG2 LYS A 63 9.251 -3.085 1.366 1.00 0.40 H new ATOM 0 HG3 LYS A 63 9.231 -4.152 2.756 1.00 0.40 H new ATOM 0 HD2 LYS A 63 8.927 -5.709 0.303 1.00 0.49 H new ATOM 0 HD3 LYS A 63 10.333 -4.671 0.172 1.00 0.49 H new ATOM 0 HE2 LYS A 63 9.858 -6.575 2.500 1.00 1.09 H new ATOM 0 HE3 LYS A 63 10.780 -6.998 1.071 1.00 1.09 H new ATOM 0 HZ1 LYS A 63 12.205 -6.286 2.853 1.00 1.69 H new ATOM 0 HZ2 LYS A 63 12.306 -5.196 1.555 1.00 1.69 H new ATOM 0 HZ3 LYS A 63 11.413 -4.786 2.940 1.00 1.69 H new ATOM 932 N ILE A 64 4.558 -5.171 2.918 1.00 0.20 N ATOM 933 CA ILE A 64 3.436 -4.960 3.820 1.00 0.21 C ATOM 934 C ILE A 64 3.484 -5.986 4.972 1.00 0.21 C ATOM 935 O ILE A 64 3.344 -5.621 6.142 1.00 0.24 O ATOM 936 CB ILE A 64 2.100 -5.047 3.064 1.00 0.22 C ATOM 937 CG1 ILE A 64 1.841 -3.930 2.046 1.00 0.24 C ATOM 938 CG2 ILE A 64 0.962 -5.054 4.079 1.00 0.26 C ATOM 939 CD1 ILE A 64 1.446 -2.591 2.661 1.00 0.35 C ATOM 0 H ILE A 64 4.284 -5.266 1.940 1.00 0.20 H new ATOM 0 HA ILE A 64 3.513 -3.958 4.242 1.00 0.21 H new ATOM 0 HB ILE A 64 2.155 -5.967 2.482 1.00 0.22 H new ATOM 0 HG12 ILE A 64 2.739 -3.788 1.445 1.00 0.24 H new ATOM 0 HG13 ILE A 64 1.051 -4.251 1.367 1.00 0.24 H new ATOM 0 HG21 ILE A 64 0.008 -5.115 3.556 1.00 0.26 H new ATOM 0 HG22 ILE A 64 1.069 -5.914 4.740 1.00 0.26 H new ATOM 0 HG23 ILE A 64 0.994 -4.137 4.668 1.00 0.26 H new ATOM 0 HD11 ILE A 64 1.283 -1.861 1.869 1.00 0.35 H new ATOM 0 HD12 ILE A 64 0.529 -2.712 3.238 1.00 0.35 H new ATOM 0 HD13 ILE A 64 2.244 -2.242 3.317 1.00 0.35 H new ATOM 951 N GLU A 65 3.716 -7.264 4.644 1.00 0.18 N ATOM 952 CA GLU A 65 3.908 -8.310 5.642 1.00 0.19 C ATOM 953 C GLU A 65 4.966 -7.875 6.665 1.00 0.24 C ATOM 954 O GLU A 65 4.751 -7.956 7.873 1.00 0.29 O ATOM 955 CB GLU A 65 4.267 -9.618 4.927 1.00 0.19 C ATOM 956 CG GLU A 65 3.016 -10.344 4.405 1.00 0.19 C ATOM 957 CD GLU A 65 2.416 -11.283 5.447 1.00 0.28 C ATOM 958 OE1 GLU A 65 3.166 -12.175 5.901 1.00 1.70 O ATOM 959 OE2 GLU A 65 1.220 -11.103 5.759 1.00 1.86 O ATOM 0 H GLU A 65 3.775 -7.595 3.681 1.00 0.18 H new ATOM 0 HA GLU A 65 2.990 -8.481 6.203 1.00 0.19 H new ATOM 0 HB2 GLU A 65 4.938 -9.405 4.095 1.00 0.19 H new ATOM 0 HB3 GLU A 65 4.807 -10.271 5.613 1.00 0.19 H new ATOM 0 HG2 GLU A 65 2.268 -9.608 4.109 1.00 0.19 H new ATOM 0 HG3 GLU A 65 3.275 -10.913 3.512 1.00 0.19 H new ATOM 966 N LYS A 66 6.096 -7.349 6.191 1.00 0.24 N ATOM 967 CA LYS A 66 7.177 -6.872 7.038 1.00 0.26 C ATOM 968 C LYS A 66 6.849 -5.590 7.802 1.00 0.26 C ATOM 969 O LYS A 66 7.319 -5.426 8.926 1.00 0.31 O ATOM 970 CB LYS A 66 8.445 -6.736 6.202 1.00 0.35 C ATOM 971 CG LYS A 66 9.725 -6.842 7.052 1.00 0.52 C ATOM 972 CD LYS A 66 10.825 -7.647 6.342 1.00 1.23 C ATOM 973 CE LYS A 66 10.708 -9.158 6.607 1.00 1.96 C ATOM 974 NZ LYS A 66 11.162 -9.529 7.965 1.00 3.13 N ATOM 0 H LYS A 66 6.283 -7.243 5.194 1.00 0.24 H new ATOM 0 HA LYS A 66 7.334 -7.615 7.820 1.00 0.26 H new ATOM 0 HB2 LYS A 66 8.456 -7.511 5.436 1.00 0.35 H new ATOM 0 HB3 LYS A 66 8.434 -5.777 5.685 1.00 0.35 H new ATOM 0 HG2 LYS A 66 10.095 -5.841 7.275 1.00 0.52 H new ATOM 0 HG3 LYS A 66 9.489 -7.314 8.005 1.00 0.52 H new ATOM 0 HD2 LYS A 66 10.771 -7.464 5.269 1.00 1.23 H new ATOM 0 HD3 LYS A 66 11.801 -7.297 6.676 1.00 1.23 H new ATOM 0 HE2 LYS A 66 9.671 -9.468 6.476 1.00 1.96 H new ATOM 0 HE3 LYS A 66 11.298 -9.700 5.869 1.00 1.96 H new ATOM 0 HZ1 LYS A 66 11.128 -10.563 8.072 1.00 3.13 H new ATOM 0 HZ2 LYS A 66 12.138 -9.198 8.107 1.00 3.13 H new ATOM 0 HZ3 LYS A 66 10.540 -9.087 8.672 1.00 3.13 H new ATOM 988 N LEU A 67 6.041 -4.692 7.227 1.00 0.24 N ATOM 989 CA LEU A 67 5.444 -3.594 7.968 1.00 0.26 C ATOM 990 C LEU A 67 4.632 -4.125 9.159 1.00 0.27 C ATOM 991 O LEU A 67 4.403 -3.384 10.111 1.00 0.28 O ATOM 992 CB LEU A 67 4.575 -2.737 7.030 1.00 0.25 C ATOM 993 CG LEU A 67 5.311 -1.663 6.214 1.00 0.31 C ATOM 994 CD1 LEU A 67 5.997 -0.634 7.113 1.00 0.88 C ATOM 995 CD2 LEU A 67 6.301 -2.180 5.170 1.00 0.60 C ATOM 0 H LEU A 67 5.788 -4.712 6.239 1.00 0.24 H new ATOM 0 HA LEU A 67 6.237 -2.961 8.368 1.00 0.26 H new ATOM 0 HB2 LEU A 67 4.062 -3.402 6.336 1.00 0.25 H new ATOM 0 HB3 LEU A 67 3.807 -2.246 7.628 1.00 0.25 H new ATOM 0 HG LEU A 67 4.509 -1.190 5.647 1.00 0.31 H new ATOM 0 HD11 LEU A 67 6.505 0.107 6.496 1.00 0.88 H new ATOM 0 HD12 LEU A 67 5.251 -0.139 7.734 1.00 0.88 H new ATOM 0 HD13 LEU A 67 6.725 -1.136 7.751 1.00 0.88 H new ATOM 0 HD21 LEU A 67 6.761 -1.336 4.655 1.00 0.60 H new ATOM 0 HD22 LEU A 67 7.074 -2.770 5.662 1.00 0.60 H new ATOM 0 HD23 LEU A 67 5.775 -2.803 4.447 1.00 0.60 H new ATOM 1007 N GLY A 68 4.215 -5.396 9.122 1.00 0.28 N ATOM 1008 CA GLY A 68 3.561 -6.075 10.229 1.00 0.28 C ATOM 1009 C GLY A 68 2.051 -6.086 10.039 1.00 0.27 C ATOM 1010 O GLY A 68 1.309 -6.120 11.018 1.00 0.32 O ATOM 0 H GLY A 68 4.329 -5.988 8.299 1.00 0.28 H new ATOM 0 HA2 GLY A 68 3.930 -7.098 10.304 1.00 0.28 H new ATOM 0 HA3 GLY A 68 3.811 -5.577 11.166 1.00 0.28 H new ATOM 1014 N TYR A 69 1.593 -6.039 8.784 1.00 0.24 N ATOM 1015 CA TYR A 69 0.172 -6.056 8.453 1.00 0.27 C ATOM 1016 C TYR A 69 -0.017 -6.923 7.225 1.00 0.24 C ATOM 1017 O TYR A 69 0.960 -7.342 6.618 1.00 0.27 O ATOM 1018 CB TYR A 69 -0.327 -4.630 8.187 1.00 0.29 C ATOM 1019 CG TYR A 69 -0.148 -3.692 9.360 1.00 0.32 C ATOM 1020 CD1 TYR A 69 1.108 -3.108 9.589 1.00 1.55 C ATOM 1021 CD2 TYR A 69 -1.223 -3.395 10.215 1.00 1.66 C ATOM 1022 CE1 TYR A 69 1.303 -2.266 10.691 1.00 1.56 C ATOM 1023 CE2 TYR A 69 -1.045 -2.499 11.284 1.00 1.72 C ATOM 1024 CZ TYR A 69 0.226 -1.951 11.537 1.00 0.58 C ATOM 1025 OH TYR A 69 0.397 -1.025 12.522 1.00 0.73 O ATOM 0 H TYR A 69 2.203 -5.988 7.968 1.00 0.24 H new ATOM 0 HA TYR A 69 -0.404 -6.461 9.285 1.00 0.27 H new ATOM 0 HB2 TYR A 69 0.203 -4.224 7.325 1.00 0.29 H new ATOM 0 HB3 TYR A 69 -1.384 -4.668 7.922 1.00 0.29 H new ATOM 0 HD1 TYR A 69 1.926 -3.309 8.913 1.00 1.55 H new ATOM 0 HD2 TYR A 69 -2.186 -3.855 10.051 1.00 1.66 H new ATOM 0 HE1 TYR A 69 2.283 -1.858 10.891 1.00 1.56 H new ATOM 0 HE2 TYR A 69 -1.883 -2.232 11.910 1.00 1.72 H new ATOM 0 HH TYR A 69 -0.441 -0.918 13.020 1.00 0.73 H new ATOM 1035 N HIS A 70 -1.267 -7.168 6.842 1.00 0.29 N ATOM 1036 CA HIS A 70 -1.584 -7.919 5.643 1.00 0.31 C ATOM 1037 C HIS A 70 -2.577 -7.081 4.852 1.00 0.26 C ATOM 1038 O HIS A 70 -3.634 -6.712 5.367 1.00 0.29 O ATOM 1039 CB HIS A 70 -2.091 -9.320 6.021 1.00 0.46 C ATOM 1040 CG HIS A 70 -3.320 -9.787 5.286 1.00 1.67 C ATOM 1041 ND1 HIS A 70 -3.492 -9.877 3.922 1.00 3.29 N ATOM 1042 CD2 HIS A 70 -4.508 -10.117 5.877 1.00 2.01 C ATOM 1043 CE1 HIS A 70 -4.756 -10.271 3.706 1.00 4.16 C ATOM 1044 NE2 HIS A 70 -5.421 -10.422 4.864 1.00 3.38 N ATOM 0 H HIS A 70 -2.086 -6.848 7.359 1.00 0.29 H new ATOM 0 HA HIS A 70 -0.713 -8.098 5.013 1.00 0.31 H new ATOM 0 HB2 HIS A 70 -1.289 -10.037 5.844 1.00 0.46 H new ATOM 0 HB3 HIS A 70 -2.301 -9.334 7.090 1.00 0.46 H new ATOM 0 HD1 HIS A 70 -2.789 -9.681 3.209 1.00 3.29 H new ATOM 0 HD2 HIS A 70 -4.706 -10.138 6.939 1.00 2.01 H new ATOM 0 HE1 HIS A 70 -5.183 -10.444 2.729 1.00 4.16 H new ATOM 1052 N VAL A 71 -2.221 -6.769 3.606 1.00 0.34 N ATOM 1053 CA VAL A 71 -3.140 -6.128 2.672 1.00 0.34 C ATOM 1054 C VAL A 71 -3.902 -7.213 1.901 1.00 0.37 C ATOM 1055 O VAL A 71 -3.336 -8.278 1.641 1.00 0.48 O ATOM 1056 CB VAL A 71 -2.376 -5.138 1.776 1.00 0.41 C ATOM 1057 CG1 VAL A 71 -1.542 -5.820 0.690 1.00 0.55 C ATOM 1058 CG2 VAL A 71 -3.329 -4.133 1.146 1.00 0.55 C ATOM 0 H VAL A 71 -1.295 -6.952 3.220 1.00 0.34 H new ATOM 0 HA VAL A 71 -3.886 -5.532 3.199 1.00 0.34 H new ATOM 0 HB VAL A 71 -1.677 -4.619 2.431 1.00 0.41 H new ATOM 0 HG11 VAL A 71 -1.030 -5.063 0.095 1.00 0.55 H new ATOM 0 HG12 VAL A 71 -0.806 -6.476 1.155 1.00 0.55 H new ATOM 0 HG13 VAL A 71 -2.195 -6.408 0.045 1.00 0.55 H new ATOM 0 HG21 VAL A 71 -2.767 -3.443 0.517 1.00 0.55 H new ATOM 0 HG22 VAL A 71 -4.065 -4.660 0.539 1.00 0.55 H new ATOM 0 HG23 VAL A 71 -3.840 -3.574 1.931 1.00 0.55 H new ATOM 1068 N VAL A 72 -5.170 -6.964 1.560 1.00 0.32 N ATOM 1069 CA VAL A 72 -5.927 -7.829 0.643 1.00 0.42 C ATOM 1070 C VAL A 72 -5.809 -7.285 -0.774 1.00 0.64 C ATOM 1071 O VAL A 72 -5.418 -6.142 -0.958 1.00 1.27 O ATOM 1072 CB VAL A 72 -7.403 -7.986 1.062 1.00 0.65 C ATOM 1073 CG1 VAL A 72 -7.602 -9.111 2.081 1.00 0.80 C ATOM 1074 CG2 VAL A 72 -8.000 -6.710 1.649 1.00 0.95 C ATOM 0 H VAL A 72 -5.699 -6.164 1.907 1.00 0.32 H new ATOM 0 HA VAL A 72 -5.495 -8.829 0.685 1.00 0.42 H new ATOM 0 HB VAL A 72 -7.922 -8.228 0.135 1.00 0.65 H new ATOM 0 HG11 VAL A 72 -8.657 -9.181 2.344 1.00 0.80 H new ATOM 0 HG12 VAL A 72 -7.272 -10.056 1.649 1.00 0.80 H new ATOM 0 HG13 VAL A 72 -7.018 -8.898 2.977 1.00 0.80 H new ATOM 0 HG21 VAL A 72 -9.040 -6.888 1.923 1.00 0.95 H new ATOM 0 HG22 VAL A 72 -7.436 -6.418 2.535 1.00 0.95 H new ATOM 0 HG23 VAL A 72 -7.951 -5.911 0.909 1.00 0.95 H new