USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 593 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 39 HIS : no HE2:sc= -0.0836 K(o=-0.21,f=-4.2!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -0.122 K(o=-0.21,f=-2) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.0248 K(o=-0.025,f=-0.9) USER MOD Set 2.2: A 57 ASN : amide:sc= 0 K(o=-0.025,f=-0.83) USER MOD Set 3.1: A 21 THR OG1 : rot -110:sc= 0.00114 USER MOD Set 3.2: A 33 THR OG1 : rot -110:sc= 0.651 USER MOD Set 4.1: A 28 LYS NZ :NH3+ -130:sc= 0.464 (180deg=-1.09) USER MOD Set 4.2: A 30 TYR OH : rot 0:sc= 0.424 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 30:sc= -0.246 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0995 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -165:sc= -0.0465 (180deg=-0.359) USER MOD Single : A 15 HIS : no HD1:sc= -1.93 K(o=-1.9,f=-0.38) USER MOD Single : A 16 ASN : amide:sc= -0.0533 X(o=-0.053,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.311 X(o=-0.31,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.374 K(o=-0.37,f=-5!) USER MOD Single : A 27 HIS : no HD1:sc=-0.00372 X(o=-0.0037,f=0) USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= -0.121 (180deg=-0.733) USER MOD Single : A 55 THR OG1 : rot 160:sc= -0.238 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 180:sc= -0.0786 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 80 HIS : no HD1:sc= -0.672 X(o=-0.67,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.112 -2.440 0.294 1.00 1.15 N ATOM 66 CA LYS A 5 -14.286 -1.397 -0.713 1.00 0.93 C ATOM 67 C LYS A 5 -14.225 -1.907 -2.142 1.00 1.13 C ATOM 68 O LYS A 5 -14.902 -1.361 -3.003 1.00 2.15 O ATOM 69 CB LYS A 5 -13.247 -0.308 -0.576 1.00 1.18 C ATOM 70 CG LYS A 5 -13.403 0.539 0.684 1.00 1.47 C ATOM 71 CD LYS A 5 -14.654 1.417 0.646 1.00 1.67 C ATOM 72 CE LYS A 5 -14.337 2.675 1.456 1.00 2.33 C ATOM 73 NZ LYS A 5 -15.555 3.436 1.795 1.00 3.00 N ATOM 0 HA LYS A 5 -15.286 -1.008 -0.523 1.00 0.93 H new ATOM 0 HB2 LYS A 5 -12.256 -0.762 -0.576 1.00 1.18 H new ATOM 0 HB3 LYS A 5 -13.300 0.343 -1.449 1.00 1.18 H new ATOM 0 HG2 LYS A 5 -13.448 -0.115 1.555 1.00 1.47 H new ATOM 0 HG3 LYS A 5 -12.523 1.171 0.805 1.00 1.47 H new ATOM 0 HD2 LYS A 5 -14.915 1.674 -0.381 1.00 1.67 H new ATOM 0 HD3 LYS A 5 -15.509 0.890 1.070 1.00 1.67 H new ATOM 0 HE2 LYS A 5 -13.818 2.395 2.373 1.00 2.33 H new ATOM 0 HE3 LYS A 5 -13.659 3.311 0.887 1.00 2.33 H new ATOM 0 HZ1 LYS A 5 -15.295 4.280 2.344 1.00 3.00 H new ATOM 0 HZ2 LYS A 5 -16.038 3.726 0.921 1.00 3.00 H new ATOM 0 HZ3 LYS A 5 -16.192 2.838 2.360 1.00 3.00 H new ATOM 87 N TYR A 6 -13.417 -2.940 -2.376 1.00 0.86 N ATOM 88 CA TYR A 6 -13.247 -3.593 -3.655 1.00 0.81 C ATOM 89 C TYR A 6 -12.970 -2.587 -4.786 1.00 0.78 C ATOM 90 O TYR A 6 -13.771 -2.416 -5.698 1.00 1.21 O ATOM 91 CB TYR A 6 -14.488 -4.461 -3.888 1.00 0.81 C ATOM 92 CG TYR A 6 -14.945 -5.256 -2.674 1.00 0.87 C ATOM 93 CD1 TYR A 6 -14.181 -6.340 -2.202 1.00 1.54 C ATOM 94 CD2 TYR A 6 -16.140 -4.905 -2.011 1.00 2.49 C ATOM 95 CE1 TYR A 6 -14.632 -7.098 -1.107 1.00 1.68 C ATOM 96 CE2 TYR A 6 -16.604 -5.670 -0.927 1.00 3.13 C ATOM 97 CZ TYR A 6 -15.861 -6.787 -0.483 1.00 2.18 C ATOM 98 OH TYR A 6 -16.331 -7.576 0.525 1.00 2.89 O ATOM 0 H TYR A 6 -12.843 -3.356 -1.643 1.00 0.86 H new ATOM 0 HA TYR A 6 -12.363 -4.230 -3.652 1.00 0.81 H new ATOM 0 HB2 TYR A 6 -15.307 -3.820 -4.215 1.00 0.81 H new ATOM 0 HB3 TYR A 6 -14.282 -5.155 -4.703 1.00 0.81 H new ATOM 0 HD1 TYR A 6 -13.246 -6.590 -2.682 1.00 1.54 H new ATOM 0 HD2 TYR A 6 -16.702 -4.043 -2.339 1.00 2.49 H new ATOM 0 HE1 TYR A 6 -14.037 -7.921 -0.741 1.00 1.68 H new ATOM 0 HE2 TYR A 6 -17.527 -5.404 -0.434 1.00 3.13 H new ATOM 0 HH TYR A 6 -17.187 -7.222 0.845 1.00 2.89 H new ATOM 108 N TYR A 7 -11.823 -1.909 -4.728 1.00 0.43 N ATOM 109 CA TYR A 7 -11.359 -0.950 -5.699 1.00 0.38 C ATOM 110 C TYR A 7 -10.862 -1.684 -6.933 1.00 0.45 C ATOM 111 O TYR A 7 -10.476 -2.843 -6.841 1.00 0.54 O ATOM 112 CB TYR A 7 -10.215 -0.189 -5.022 1.00 0.35 C ATOM 113 CG TYR A 7 -10.712 0.755 -3.952 1.00 0.46 C ATOM 114 CD1 TYR A 7 -11.468 1.884 -4.319 1.00 1.44 C ATOM 115 CD2 TYR A 7 -10.464 0.480 -2.597 1.00 2.02 C ATOM 116 CE1 TYR A 7 -11.984 2.744 -3.335 1.00 1.35 C ATOM 117 CE2 TYR A 7 -10.956 1.354 -1.615 1.00 2.27 C ATOM 118 CZ TYR A 7 -11.715 2.487 -1.973 1.00 1.01 C ATOM 119 OH TYR A 7 -12.175 3.331 -1.008 1.00 1.33 O ATOM 0 H TYR A 7 -11.167 -2.029 -3.957 1.00 0.43 H new ATOM 0 HA TYR A 7 -12.147 -0.267 -6.017 1.00 0.38 H new ATOM 0 HB2 TYR A 7 -9.518 -0.901 -4.580 1.00 0.35 H new ATOM 0 HB3 TYR A 7 -9.661 0.375 -5.773 1.00 0.35 H new ATOM 0 HD1 TYR A 7 -11.653 2.090 -5.363 1.00 1.44 H new ATOM 0 HD2 TYR A 7 -9.900 -0.396 -2.313 1.00 2.02 H new ATOM 0 HE1 TYR A 7 -12.583 3.597 -3.619 1.00 1.35 H new ATOM 0 HE2 TYR A 7 -10.751 1.156 -0.573 1.00 2.27 H new ATOM 0 HH TYR A 7 -13.010 3.748 -1.308 1.00 1.33 H new ATOM 129 N THR A 8 -10.791 -1.030 -8.085 1.00 0.45 N ATOM 130 CA THR A 8 -10.240 -1.657 -9.276 1.00 0.50 C ATOM 131 C THR A 8 -8.791 -1.233 -9.432 1.00 0.49 C ATOM 132 O THR A 8 -8.376 -0.225 -8.864 1.00 0.51 O ATOM 133 CB THR A 8 -11.074 -1.219 -10.477 1.00 0.62 C ATOM 134 OG1 THR A 8 -11.328 0.164 -10.379 1.00 0.68 O ATOM 135 CG2 THR A 8 -12.387 -1.990 -10.466 1.00 0.79 C ATOM 0 H THR A 8 -11.107 -0.069 -8.218 1.00 0.45 H new ATOM 0 HA THR A 8 -10.272 -2.744 -9.199 1.00 0.50 H new ATOM 0 HB THR A 8 -10.540 -1.421 -11.406 1.00 0.62 H new ATOM 0 HG1 THR A 8 -11.862 0.454 -11.148 1.00 0.68 H new ATOM 0 HG21 THR A 8 -12.994 -1.687 -11.319 1.00 0.79 H new ATOM 0 HG22 THR A 8 -12.182 -3.059 -10.528 1.00 0.79 H new ATOM 0 HG23 THR A 8 -12.926 -1.777 -9.543 1.00 0.79 H new ATOM 143 N LEU A 9 -8.013 -1.966 -10.236 1.00 0.52 N ATOM 144 CA LEU A 9 -6.612 -1.619 -10.448 1.00 0.53 C ATOM 145 C LEU A 9 -6.500 -0.177 -10.920 1.00 0.50 C ATOM 146 O LEU A 9 -5.589 0.526 -10.500 1.00 0.50 O ATOM 147 CB LEU A 9 -5.908 -2.537 -11.455 1.00 0.63 C ATOM 148 CG LEU A 9 -5.961 -4.030 -11.116 1.00 0.69 C ATOM 149 CD1 LEU A 9 -5.714 -4.301 -9.632 1.00 0.85 C ATOM 150 CD2 LEU A 9 -7.296 -4.637 -11.545 1.00 0.91 C ATOM 0 H LEU A 9 -8.329 -2.793 -10.743 1.00 0.52 H new ATOM 0 HA LEU A 9 -6.112 -1.749 -9.488 1.00 0.53 H new ATOM 0 HB2 LEU A 9 -6.357 -2.386 -12.437 1.00 0.63 H new ATOM 0 HB3 LEU A 9 -4.864 -2.234 -11.532 1.00 0.63 H new ATOM 0 HG LEU A 9 -5.155 -4.506 -11.674 1.00 0.69 H new ATOM 0 HD11 LEU A 9 -5.762 -5.374 -9.445 1.00 0.85 H new ATOM 0 HD12 LEU A 9 -4.728 -3.928 -9.353 1.00 0.85 H new ATOM 0 HD13 LEU A 9 -6.475 -3.795 -9.038 1.00 0.85 H new ATOM 0 HD21 LEU A 9 -7.311 -5.698 -11.294 1.00 0.91 H new ATOM 0 HD22 LEU A 9 -8.110 -4.130 -11.026 1.00 0.91 H new ATOM 0 HD23 LEU A 9 -7.421 -4.517 -12.621 1.00 0.91 H new ATOM 162 N GLU A 10 -7.431 0.264 -11.768 1.00 0.54 N ATOM 163 CA GLU A 10 -7.470 1.643 -12.226 1.00 0.59 C ATOM 164 C GLU A 10 -7.624 2.613 -11.064 1.00 0.54 C ATOM 165 O GLU A 10 -6.912 3.612 -11.041 1.00 0.61 O ATOM 166 CB GLU A 10 -8.601 1.856 -13.241 1.00 0.71 C ATOM 167 CG GLU A 10 -8.072 1.743 -14.675 1.00 1.13 C ATOM 168 CD GLU A 10 -9.017 2.419 -15.669 1.00 1.70 C ATOM 169 OE1 GLU A 10 -10.240 2.191 -15.546 1.00 2.61 O ATOM 170 OE2 GLU A 10 -8.498 3.165 -16.529 1.00 2.67 O ATOM 0 H GLU A 10 -8.171 -0.324 -12.151 1.00 0.54 H new ATOM 0 HA GLU A 10 -6.518 1.845 -12.716 1.00 0.59 H new ATOM 0 HB2 GLU A 10 -9.386 1.117 -13.079 1.00 0.71 H new ATOM 0 HB3 GLU A 10 -9.051 2.837 -13.091 1.00 0.71 H new ATOM 0 HG2 GLU A 10 -7.085 2.201 -14.738 1.00 1.13 H new ATOM 0 HG3 GLU A 10 -7.953 0.692 -14.940 1.00 1.13 H new ATOM 177 N GLU A 11 -8.494 2.336 -10.089 1.00 0.50 N ATOM 178 CA GLU A 11 -8.634 3.201 -8.934 1.00 0.49 C ATOM 179 C GLU A 11 -7.292 3.291 -8.213 1.00 0.39 C ATOM 180 O GLU A 11 -6.820 4.371 -7.884 1.00 0.42 O ATOM 181 CB GLU A 11 -9.733 2.662 -8.011 1.00 0.57 C ATOM 182 CG GLU A 11 -11.138 2.909 -8.567 1.00 1.64 C ATOM 183 CD GLU A 11 -11.469 4.400 -8.632 1.00 1.44 C ATOM 184 OE1 GLU A 11 -11.941 4.925 -7.600 1.00 2.26 O ATOM 185 OE2 GLU A 11 -11.235 4.995 -9.709 1.00 2.00 O ATOM 0 H GLU A 11 -9.106 1.520 -10.084 1.00 0.50 H new ATOM 0 HA GLU A 11 -8.926 4.203 -9.247 1.00 0.49 H new ATOM 0 HB2 GLU A 11 -9.587 1.592 -7.864 1.00 0.57 H new ATOM 0 HB3 GLU A 11 -9.645 3.134 -7.032 1.00 0.57 H new ATOM 0 HG2 GLU A 11 -11.216 2.476 -9.564 1.00 1.64 H new ATOM 0 HG3 GLU A 11 -11.871 2.401 -7.941 1.00 1.64 H new ATOM 192 N ILE A 12 -6.595 2.176 -8.019 1.00 0.33 N ATOM 193 CA ILE A 12 -5.353 2.247 -7.260 1.00 0.32 C ATOM 194 C ILE A 12 -4.299 3.039 -8.031 1.00 0.33 C ATOM 195 O ILE A 12 -3.557 3.827 -7.457 1.00 0.37 O ATOM 196 CB ILE A 12 -4.841 0.843 -6.978 1.00 0.41 C ATOM 197 CG1 ILE A 12 -5.886 0.088 -6.173 1.00 0.44 C ATOM 198 CG2 ILE A 12 -3.523 0.843 -6.193 1.00 0.51 C ATOM 199 CD1 ILE A 12 -6.053 -1.306 -6.750 1.00 0.94 C ATOM 0 H ILE A 12 -6.854 1.250 -8.360 1.00 0.33 H new ATOM 0 HA ILE A 12 -5.549 2.756 -6.316 1.00 0.32 H new ATOM 0 HB ILE A 12 -4.656 0.364 -7.939 1.00 0.41 H new ATOM 0 HG12 ILE A 12 -5.583 0.027 -5.128 1.00 0.44 H new ATOM 0 HG13 ILE A 12 -6.836 0.621 -6.199 1.00 0.44 H new ATOM 0 HG21 ILE A 12 -3.203 -0.184 -6.019 1.00 0.51 H new ATOM 0 HG22 ILE A 12 -2.759 1.369 -6.765 1.00 0.51 H new ATOM 0 HG23 ILE A 12 -3.669 1.344 -5.236 1.00 0.51 H new ATOM 0 HD11 ILE A 12 -6.802 -1.851 -6.175 1.00 0.94 H new ATOM 0 HD12 ILE A 12 -6.375 -1.234 -7.789 1.00 0.94 H new ATOM 0 HD13 ILE A 12 -5.102 -1.836 -6.701 1.00 0.94 H new ATOM 211 N LYS A 13 -4.237 2.864 -9.351 1.00 0.35 N ATOM 212 CA LYS A 13 -3.332 3.644 -10.182 1.00 0.45 C ATOM 213 C LYS A 13 -3.775 5.106 -10.201 1.00 0.58 C ATOM 214 O LYS A 13 -2.944 5.994 -10.368 1.00 1.19 O ATOM 215 CB LYS A 13 -3.275 3.030 -11.589 1.00 0.63 C ATOM 216 CG LYS A 13 -2.498 1.700 -11.532 1.00 0.89 C ATOM 217 CD LYS A 13 -3.183 0.506 -12.212 1.00 0.88 C ATOM 218 CE LYS A 13 -2.465 0.055 -13.485 1.00 1.33 C ATOM 219 NZ LYS A 13 -2.599 -1.405 -13.685 1.00 1.99 N ATOM 0 H LYS A 13 -4.804 2.189 -9.864 1.00 0.35 H new ATOM 0 HA LYS A 13 -2.323 3.619 -9.770 1.00 0.45 H new ATOM 0 HB2 LYS A 13 -4.284 2.860 -11.965 1.00 0.63 H new ATOM 0 HB3 LYS A 13 -2.789 3.719 -12.280 1.00 0.63 H new ATOM 0 HG2 LYS A 13 -1.522 1.849 -11.995 1.00 0.89 H new ATOM 0 HG3 LYS A 13 -2.320 1.448 -10.487 1.00 0.89 H new ATOM 0 HD2 LYS A 13 -3.228 -0.328 -11.511 1.00 0.88 H new ATOM 0 HD3 LYS A 13 -4.211 0.774 -12.456 1.00 0.88 H new ATOM 0 HE2 LYS A 13 -2.878 0.582 -14.345 1.00 1.33 H new ATOM 0 HE3 LYS A 13 -1.410 0.321 -13.425 1.00 1.33 H new ATOM 0 HZ1 LYS A 13 -2.103 -1.683 -14.556 1.00 1.99 H new ATOM 0 HZ2 LYS A 13 -2.183 -1.906 -12.874 1.00 1.99 H new ATOM 0 HZ3 LYS A 13 -3.606 -1.653 -13.766 1.00 1.99 H new ATOM 233 N LYS A 14 -5.053 5.390 -9.943 1.00 0.50 N ATOM 234 CA LYS A 14 -5.540 6.752 -9.798 1.00 0.60 C ATOM 235 C LYS A 14 -5.027 7.412 -8.520 1.00 0.57 C ATOM 236 O LYS A 14 -5.185 8.624 -8.379 1.00 0.81 O ATOM 237 CB LYS A 14 -7.079 6.781 -9.830 1.00 0.75 C ATOM 238 CG LYS A 14 -7.607 7.207 -11.196 1.00 1.15 C ATOM 239 CD LYS A 14 -9.051 7.701 -11.052 1.00 1.89 C ATOM 240 CE LYS A 14 -9.587 8.205 -12.393 1.00 2.75 C ATOM 241 NZ LYS A 14 -8.790 9.337 -12.918 1.00 3.45 N ATOM 0 H LYS A 14 -5.775 4.678 -9.830 1.00 0.50 H new ATOM 0 HA LYS A 14 -5.153 7.324 -10.641 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -7.467 5.793 -9.582 1.00 0.75 H new ATOM 0 HB3 LYS A 14 -7.446 7.468 -9.068 1.00 0.75 H new ATOM 0 HG2 LYS A 14 -6.980 7.997 -11.610 1.00 1.15 H new ATOM 0 HG3 LYS A 14 -7.565 6.369 -11.892 1.00 1.15 H new ATOM 0 HD2 LYS A 14 -9.682 6.892 -10.683 1.00 1.89 H new ATOM 0 HD3 LYS A 14 -9.095 8.501 -10.313 1.00 1.89 H new ATOM 0 HE2 LYS A 14 -9.579 7.390 -13.116 1.00 2.75 H new ATOM 0 HE3 LYS A 14 -10.625 8.516 -12.275 1.00 2.75 H new ATOM 0 HZ1 LYS A 14 -9.318 9.810 -13.679 1.00 3.45 H new ATOM 0 HZ2 LYS A 14 -8.604 10.016 -12.152 1.00 3.45 H new ATOM 0 HZ3 LYS A 14 -7.887 8.982 -13.292 1.00 3.45 H new ATOM 255 N HIS A 15 -4.401 6.674 -7.599 1.00 0.52 N ATOM 256 CA HIS A 15 -3.899 7.248 -6.363 1.00 0.64 C ATOM 257 C HIS A 15 -2.515 6.687 -6.037 1.00 1.27 C ATOM 258 O HIS A 15 -2.341 5.602 -5.492 1.00 2.90 O ATOM 259 CB HIS A 15 -4.870 7.013 -5.216 1.00 0.94 C ATOM 260 CG HIS A 15 -6.328 6.967 -5.579 1.00 0.98 C ATOM 261 ND1 HIS A 15 -7.085 8.020 -6.041 1.00 1.73 N ATOM 262 CD2 HIS A 15 -7.121 5.855 -5.555 1.00 0.84 C ATOM 263 CE1 HIS A 15 -8.328 7.549 -6.254 1.00 1.84 C ATOM 264 NE2 HIS A 15 -8.401 6.244 -5.959 1.00 1.16 N ATOM 0 H HIS A 15 -4.233 5.672 -7.694 1.00 0.52 H new ATOM 0 HA HIS A 15 -3.807 8.325 -6.500 1.00 0.64 H new ATOM 0 HB2 HIS A 15 -4.608 6.072 -4.732 1.00 0.94 H new ATOM 0 HB3 HIS A 15 -4.726 7.802 -4.478 1.00 0.94 H new ATOM 0 HD2 HIS A 15 -6.815 4.858 -5.275 1.00 0.84 H new ATOM 0 HE1 HIS A 15 -9.155 8.143 -6.614 1.00 1.84 H new ATOM 0 HE2 HIS A 15 -9.229 5.651 -6.018 1.00 1.16 H new ATOM 272 N ASN A 16 -1.497 7.444 -6.407 1.00 0.67 N ATOM 273 CA ASN A 16 -0.109 7.035 -6.255 1.00 0.97 C ATOM 274 C ASN A 16 0.822 8.221 -6.026 1.00 1.38 C ATOM 275 O ASN A 16 2.025 8.132 -6.246 1.00 2.18 O ATOM 276 CB ASN A 16 0.345 6.220 -7.473 1.00 0.97 C ATOM 277 CG ASN A 16 0.413 7.064 -8.739 1.00 1.12 C ATOM 278 OD1 ASN A 16 1.474 7.486 -9.176 1.00 2.22 O ATOM 279 ND2 ASN A 16 -0.726 7.348 -9.351 1.00 1.69 N ATOM 0 H ASN A 16 -1.610 8.368 -6.825 1.00 0.67 H new ATOM 0 HA ASN A 16 -0.052 6.408 -5.365 1.00 0.97 H new ATOM 0 HB2 ASN A 16 1.326 5.788 -7.274 1.00 0.97 H new ATOM 0 HB3 ASN A 16 -0.343 5.389 -7.629 1.00 0.97 H new ATOM 0 HD21 ASN A 16 -0.723 7.923 -10.194 1.00 1.69 H new ATOM 0 HD22 ASN A 16 -1.607 6.992 -8.980 1.00 1.69 H new ATOM 286 N HIS A 17 0.267 9.353 -5.609 1.00 1.00 N ATOM 287 CA HIS A 17 1.010 10.588 -5.465 1.00 1.45 C ATOM 288 C HIS A 17 0.745 11.137 -4.072 1.00 1.33 C ATOM 289 O HIS A 17 -0.115 10.613 -3.360 1.00 2.39 O ATOM 290 CB HIS A 17 0.590 11.561 -6.575 1.00 1.83 C ATOM 291 CG HIS A 17 -0.872 11.942 -6.537 1.00 1.55 C ATOM 292 ND1 HIS A 17 -1.381 13.147 -6.102 1.00 2.72 N ATOM 293 CD2 HIS A 17 -1.927 11.170 -6.950 1.00 1.49 C ATOM 294 CE1 HIS A 17 -2.715 13.098 -6.266 1.00 3.54 C ATOM 295 NE2 HIS A 17 -3.094 11.911 -6.760 1.00 2.66 N ATOM 0 H HIS A 17 -0.719 9.435 -5.361 1.00 1.00 H new ATOM 0 HA HIS A 17 2.083 10.429 -5.569 1.00 1.45 H new ATOM 0 HB2 HIS A 17 1.193 12.466 -6.498 1.00 1.83 H new ATOM 0 HB3 HIS A 17 0.813 11.111 -7.542 1.00 1.83 H new ATOM 0 HD2 HIS A 17 -1.866 10.169 -7.350 1.00 1.49 H new ATOM 0 HE1 HIS A 17 -3.391 13.907 -6.031 1.00 3.54 H new ATOM 0 HE2 HIS A 17 -4.048 11.609 -6.958 1.00 2.66 H new ATOM 303 N SER A 18 1.470 12.196 -3.705 1.00 1.22 N ATOM 304 CA SER A 18 1.363 12.878 -2.425 1.00 1.09 C ATOM 305 C SER A 18 -0.031 13.487 -2.255 1.00 1.03 C ATOM 306 O SER A 18 -0.244 14.673 -2.501 1.00 2.37 O ATOM 307 CB SER A 18 2.470 13.933 -2.344 1.00 1.50 C ATOM 308 OG SER A 18 3.727 13.294 -2.201 1.00 2.53 O ATOM 0 H SER A 18 2.171 12.613 -4.317 1.00 1.22 H new ATOM 0 HA SER A 18 1.494 12.171 -1.606 1.00 1.09 H new ATOM 0 HB2 SER A 18 2.465 14.550 -3.243 1.00 1.50 H new ATOM 0 HB3 SER A 18 2.291 14.598 -1.499 1.00 1.50 H new ATOM 0 HG SER A 18 4.434 13.971 -2.151 1.00 2.53 H new ATOM 314 N LYS A 19 -0.984 12.638 -1.871 1.00 0.86 N ATOM 315 CA LYS A 19 -2.386 12.939 -1.630 1.00 1.03 C ATOM 316 C LYS A 19 -3.056 11.661 -1.136 1.00 0.92 C ATOM 317 O LYS A 19 -3.652 11.659 -0.068 1.00 1.45 O ATOM 318 CB LYS A 19 -3.071 13.433 -2.917 1.00 1.85 C ATOM 319 CG LYS A 19 -4.426 14.090 -2.624 1.00 2.76 C ATOM 320 CD LYS A 19 -4.295 15.474 -1.971 1.00 2.74 C ATOM 321 CE LYS A 19 -3.727 16.498 -2.964 1.00 3.82 C ATOM 322 NZ LYS A 19 -3.796 17.875 -2.430 1.00 4.48 N ATOM 0 H LYS A 19 -0.776 11.652 -1.710 1.00 0.86 H new ATOM 0 HA LYS A 19 -2.474 13.732 -0.887 1.00 1.03 H new ATOM 0 HB2 LYS A 19 -2.422 14.148 -3.423 1.00 1.85 H new ATOM 0 HB3 LYS A 19 -3.213 12.594 -3.598 1.00 1.85 H new ATOM 0 HG2 LYS A 19 -4.986 14.185 -3.554 1.00 2.76 H new ATOM 0 HG3 LYS A 19 -5.005 13.439 -1.969 1.00 2.76 H new ATOM 0 HD2 LYS A 19 -5.271 15.807 -1.617 1.00 2.74 H new ATOM 0 HD3 LYS A 19 -3.645 15.409 -1.098 1.00 2.74 H new ATOM 0 HE2 LYS A 19 -2.691 16.248 -3.192 1.00 3.82 H new ATOM 0 HE3 LYS A 19 -4.282 16.443 -3.901 1.00 3.82 H new ATOM 0 HZ1 LYS A 19 -3.404 18.538 -3.128 1.00 4.48 H new ATOM 0 HZ2 LYS A 19 -4.787 18.123 -2.236 1.00 4.48 H new ATOM 0 HZ3 LYS A 19 -3.246 17.934 -1.549 1.00 4.48 H new ATOM 336 N SER A 20 -2.850 10.556 -1.854 1.00 0.73 N ATOM 337 CA SER A 20 -3.427 9.242 -1.601 1.00 0.73 C ATOM 338 C SER A 20 -2.454 8.208 -2.165 1.00 0.78 C ATOM 339 O SER A 20 -2.717 7.577 -3.182 1.00 1.46 O ATOM 340 CB SER A 20 -4.794 9.146 -2.277 1.00 0.99 C ATOM 341 OG SER A 20 -5.763 9.843 -1.522 1.00 1.64 O ATOM 0 H SER A 20 -2.242 10.558 -2.673 1.00 0.73 H new ATOM 0 HA SER A 20 -3.576 9.067 -0.536 1.00 0.73 H new ATOM 0 HB2 SER A 20 -4.740 9.561 -3.284 1.00 0.99 H new ATOM 0 HB3 SER A 20 -5.085 8.100 -2.378 1.00 0.99 H new ATOM 0 HG SER A 20 -6.634 9.776 -1.966 1.00 1.64 H new ATOM 347 N THR A 21 -1.287 8.086 -1.543 1.00 0.37 N ATOM 348 CA THR A 21 -0.290 7.067 -1.793 1.00 0.32 C ATOM 349 C THR A 21 -0.906 5.704 -1.514 1.00 0.30 C ATOM 350 O THR A 21 -0.760 5.174 -0.414 1.00 0.37 O ATOM 351 CB THR A 21 0.895 7.318 -0.851 1.00 0.42 C ATOM 352 OG1 THR A 21 1.318 8.661 -0.960 1.00 0.82 O ATOM 353 CG2 THR A 21 2.076 6.395 -1.144 1.00 0.31 C ATOM 0 H THR A 21 -1.001 8.735 -0.810 1.00 0.37 H new ATOM 0 HA THR A 21 0.053 7.097 -2.827 1.00 0.32 H new ATOM 0 HB THR A 21 0.550 7.108 0.162 1.00 0.42 H new ATOM 0 HG1 THR A 21 2.192 8.694 -1.401 1.00 0.82 H new ATOM 0 HG21 THR A 21 2.888 6.612 -0.451 1.00 0.31 H new ATOM 0 HG22 THR A 21 1.765 5.357 -1.025 1.00 0.31 H new ATOM 0 HG23 THR A 21 2.419 6.556 -2.166 1.00 0.31 H new ATOM 361 N TRP A 22 -1.628 5.129 -2.469 1.00 0.33 N ATOM 362 CA TRP A 22 -2.124 3.784 -2.270 1.00 0.33 C ATOM 363 C TRP A 22 -1.060 2.813 -2.699 1.00 0.33 C ATOM 364 O TRP A 22 -0.068 3.212 -3.297 1.00 0.35 O ATOM 365 CB TRP A 22 -3.402 3.564 -3.057 1.00 0.36 C ATOM 366 CG TRP A 22 -4.582 4.234 -2.457 1.00 0.35 C ATOM 367 CD1 TRP A 22 -4.564 5.202 -1.517 1.00 0.45 C ATOM 368 CD2 TRP A 22 -5.976 3.975 -2.734 1.00 0.36 C ATOM 369 NE1 TRP A 22 -5.849 5.571 -1.199 1.00 0.46 N ATOM 370 CE2 TRP A 22 -6.766 4.887 -1.976 1.00 0.42 C ATOM 371 CE3 TRP A 22 -6.634 3.061 -3.576 1.00 0.43 C ATOM 372 CZ2 TRP A 22 -8.160 4.936 -2.110 1.00 0.49 C ATOM 373 CZ3 TRP A 22 -8.025 3.107 -3.728 1.00 0.50 C ATOM 374 CH2 TRP A 22 -8.781 4.056 -3.016 1.00 0.52 C ATOM 0 H TRP A 22 -1.874 5.561 -3.360 1.00 0.33 H new ATOM 0 HA TRP A 22 -2.357 3.629 -1.216 1.00 0.33 H new ATOM 0 HB2 TRP A 22 -3.262 3.931 -4.074 1.00 0.36 H new ATOM 0 HB3 TRP A 22 -3.597 2.494 -3.128 1.00 0.36 H new ATOM 0 HD1 TRP A 22 -3.672 5.624 -1.079 1.00 0.45 H new ATOM 0 HE1 TRP A 22 -6.094 6.258 -0.485 1.00 0.46 H new ATOM 0 HE3 TRP A 22 -6.061 2.317 -4.110 1.00 0.43 H new ATOM 0 HZ2 TRP A 22 -8.745 5.634 -1.530 1.00 0.49 H new ATOM 0 HZ3 TRP A 22 -8.518 2.413 -4.393 1.00 0.50 H new ATOM 0 HH2 TRP A 22 -9.849 4.110 -3.166 1.00 0.52 H new ATOM 385 N LEU A 23 -1.274 1.534 -2.420 1.00 0.36 N ATOM 386 CA LEU A 23 -0.432 0.466 -2.909 1.00 0.40 C ATOM 387 C LEU A 23 -1.128 -0.854 -2.622 1.00 0.45 C ATOM 388 O LEU A 23 -2.079 -0.898 -1.835 1.00 0.52 O ATOM 389 CB LEU A 23 0.974 0.585 -2.296 1.00 0.38 C ATOM 390 CG LEU A 23 1.017 0.845 -0.781 1.00 0.40 C ATOM 391 CD1 LEU A 23 0.737 -0.435 -0.020 1.00 0.55 C ATOM 392 CD2 LEU A 23 2.414 1.356 -0.409 1.00 0.41 C ATOM 0 H LEU A 23 -2.049 1.212 -1.840 1.00 0.36 H new ATOM 0 HA LEU A 23 -0.284 0.527 -3.987 1.00 0.40 H new ATOM 0 HB2 LEU A 23 1.521 -0.334 -2.505 1.00 0.38 H new ATOM 0 HB3 LEU A 23 1.504 1.393 -2.801 1.00 0.38 H new ATOM 0 HG LEU A 23 0.259 1.584 -0.520 1.00 0.40 H new ATOM 0 HD11 LEU A 23 0.771 -0.236 1.051 1.00 0.55 H new ATOM 0 HD12 LEU A 23 -0.251 -0.809 -0.289 1.00 0.55 H new ATOM 0 HD13 LEU A 23 1.489 -1.181 -0.274 1.00 0.55 H new ATOM 0 HD21 LEU A 23 2.459 1.545 0.664 1.00 0.41 H new ATOM 0 HD22 LEU A 23 3.159 0.607 -0.677 1.00 0.41 H new ATOM 0 HD23 LEU A 23 2.619 2.280 -0.949 1.00 0.41 H new ATOM 404 N ILE A 24 -0.649 -1.921 -3.249 1.00 0.45 N ATOM 405 CA ILE A 24 -1.184 -3.250 -3.064 1.00 0.50 C ATOM 406 C ILE A 24 -0.117 -4.035 -2.329 1.00 0.48 C ATOM 407 O ILE A 24 0.961 -4.299 -2.867 1.00 0.49 O ATOM 408 CB ILE A 24 -1.496 -3.907 -4.417 1.00 0.59 C ATOM 409 CG1 ILE A 24 -2.540 -3.088 -5.172 1.00 0.69 C ATOM 410 CG2 ILE A 24 -1.980 -5.359 -4.260 1.00 0.69 C ATOM 411 CD1 ILE A 24 -3.771 -2.787 -4.317 1.00 2.57 C ATOM 0 H ILE A 24 0.130 -1.880 -3.906 1.00 0.45 H new ATOM 0 HA ILE A 24 -2.118 -3.222 -2.503 1.00 0.50 H new ATOM 0 HB ILE A 24 -0.567 -3.931 -4.987 1.00 0.59 H new ATOM 0 HG12 ILE A 24 -2.093 -2.151 -5.504 1.00 0.69 H new ATOM 0 HG13 ILE A 24 -2.846 -3.630 -6.067 1.00 0.69 H new ATOM 0 HG21 ILE A 24 -2.188 -5.781 -5.243 1.00 0.69 H new ATOM 0 HG22 ILE A 24 -1.207 -5.949 -3.768 1.00 0.69 H new ATOM 0 HG23 ILE A 24 -2.888 -5.377 -3.658 1.00 0.69 H new ATOM 0 HD11 ILE A 24 -4.484 -2.203 -4.899 1.00 2.57 H new ATOM 0 HD12 ILE A 24 -4.236 -3.723 -4.007 1.00 2.57 H new ATOM 0 HD13 ILE A 24 -3.472 -2.221 -3.435 1.00 2.57 H new ATOM 423 N LEU A 25 -0.419 -4.392 -1.087 1.00 0.57 N ATOM 424 CA LEU A 25 0.392 -5.302 -0.317 1.00 0.60 C ATOM 425 C LEU A 25 -0.491 -6.488 0.008 1.00 0.76 C ATOM 426 O LEU A 25 -1.442 -6.353 0.764 1.00 1.27 O ATOM 427 CB LEU A 25 0.951 -4.575 0.913 1.00 0.56 C ATOM 428 CG LEU A 25 2.139 -3.702 0.513 1.00 0.47 C ATOM 429 CD1 LEU A 25 2.449 -2.670 1.585 1.00 0.57 C ATOM 430 CD2 LEU A 25 3.361 -4.572 0.320 1.00 0.59 C ATOM 0 H LEU A 25 -1.242 -4.051 -0.590 1.00 0.57 H new ATOM 0 HA LEU A 25 1.267 -5.662 -0.857 1.00 0.60 H new ATOM 0 HB2 LEU A 25 0.174 -3.959 1.365 1.00 0.56 H new ATOM 0 HB3 LEU A 25 1.260 -5.301 1.665 1.00 0.56 H new ATOM 0 HG LEU A 25 1.881 -3.187 -0.412 1.00 0.47 H new ATOM 0 HD11 LEU A 25 3.299 -2.064 1.272 1.00 0.57 H new ATOM 0 HD12 LEU A 25 1.581 -2.028 1.734 1.00 0.57 H new ATOM 0 HD13 LEU A 25 2.690 -3.177 2.519 1.00 0.57 H new ATOM 0 HD21 LEU A 25 4.209 -3.950 0.035 1.00 0.59 H new ATOM 0 HD22 LEU A 25 3.589 -5.091 1.251 1.00 0.59 H new ATOM 0 HD23 LEU A 25 3.167 -5.303 -0.465 1.00 0.59 H new ATOM 442 N HIS A 26 -0.202 -7.647 -0.581 1.00 0.63 N ATOM 443 CA HIS A 26 -0.906 -8.884 -0.272 1.00 0.76 C ATOM 444 C HIS A 26 -2.416 -8.766 -0.496 1.00 0.93 C ATOM 445 O HIS A 26 -3.171 -8.822 0.470 1.00 1.51 O ATOM 446 CB HIS A 26 -0.624 -9.319 1.180 1.00 0.79 C ATOM 447 CG HIS A 26 0.831 -9.453 1.540 1.00 1.11 C ATOM 448 ND1 HIS A 26 1.503 -10.634 1.763 1.00 1.82 N ATOM 449 CD2 HIS A 26 1.710 -8.428 1.764 1.00 1.48 C ATOM 450 CE1 HIS A 26 2.770 -10.318 2.090 1.00 2.37 C ATOM 451 NE2 HIS A 26 2.938 -8.988 2.107 1.00 2.21 N ATOM 0 H HIS A 26 0.528 -7.752 -1.286 1.00 0.63 H new ATOM 0 HA HIS A 26 -0.529 -9.642 -0.959 1.00 0.76 H new ATOM 0 HB2 HIS A 26 -1.083 -8.596 1.854 1.00 0.79 H new ATOM 0 HB3 HIS A 26 -1.115 -10.276 1.357 1.00 0.79 H new ATOM 0 HD2 HIS A 26 1.490 -7.373 1.688 1.00 1.48 H new ATOM 0 HE1 HIS A 26 3.545 -11.037 2.309 1.00 2.37 H new ATOM 0 HE2 HIS A 26 3.797 -8.485 2.328 1.00 2.21 H new ATOM 459 N HIS A 27 -2.867 -8.722 -1.758 1.00 0.80 N ATOM 460 CA HIS A 27 -4.270 -8.545 -2.140 1.00 0.95 C ATOM 461 C HIS A 27 -5.043 -7.647 -1.168 1.00 0.95 C ATOM 462 O HIS A 27 -6.115 -7.997 -0.698 1.00 1.19 O ATOM 463 CB HIS A 27 -4.957 -9.926 -2.204 1.00 1.16 C ATOM 464 CG HIS A 27 -4.084 -11.047 -2.703 1.00 1.35 C ATOM 465 ND1 HIS A 27 -3.571 -11.186 -3.973 1.00 2.77 N ATOM 466 CD2 HIS A 27 -3.597 -12.072 -1.937 1.00 2.30 C ATOM 467 CE1 HIS A 27 -2.774 -12.269 -3.960 1.00 3.49 C ATOM 468 NE2 HIS A 27 -2.769 -12.849 -2.750 1.00 2.99 N ATOM 0 H HIS A 27 -2.246 -8.811 -2.562 1.00 0.80 H new ATOM 0 HA HIS A 27 -4.280 -8.055 -3.114 1.00 0.95 H new ATOM 0 HB2 HIS A 27 -5.318 -10.182 -1.208 1.00 1.16 H new ATOM 0 HB3 HIS A 27 -5.831 -9.851 -2.850 1.00 1.16 H new ATOM 0 HD2 HIS A 27 -3.814 -12.248 -0.894 1.00 2.30 H new ATOM 0 HE1 HIS A 27 -2.212 -12.625 -4.811 1.00 3.49 H new ATOM 0 HE2 HIS A 27 -2.261 -13.691 -2.478 1.00 2.99 H new ATOM 476 N LYS A 28 -4.506 -6.468 -0.864 1.00 0.79 N ATOM 477 CA LYS A 28 -5.177 -5.488 -0.025 1.00 0.78 C ATOM 478 C LYS A 28 -4.737 -4.118 -0.488 1.00 0.67 C ATOM 479 O LYS A 28 -3.662 -3.994 -1.067 1.00 0.69 O ATOM 480 CB LYS A 28 -4.789 -5.702 1.443 1.00 0.85 C ATOM 481 CG LYS A 28 -5.840 -6.519 2.214 1.00 1.17 C ATOM 482 CD LYS A 28 -5.361 -7.912 2.622 1.00 1.12 C ATOM 483 CE LYS A 28 -4.094 -7.845 3.485 1.00 2.60 C ATOM 484 NZ LYS A 28 -4.409 -7.596 4.906 1.00 3.40 N ATOM 0 H LYS A 28 -3.589 -6.168 -1.196 1.00 0.79 H new ATOM 0 HA LYS A 28 -6.259 -5.588 -0.105 1.00 0.78 H new ATOM 0 HB2 LYS A 28 -3.828 -6.214 1.491 1.00 0.85 H new ATOM 0 HB3 LYS A 28 -4.659 -4.734 1.927 1.00 0.85 H new ATOM 0 HG2 LYS A 28 -6.130 -5.968 3.109 1.00 1.17 H new ATOM 0 HG3 LYS A 28 -6.733 -6.618 1.597 1.00 1.17 H new ATOM 0 HD2 LYS A 28 -6.151 -8.422 3.174 1.00 1.12 H new ATOM 0 HD3 LYS A 28 -5.162 -8.505 1.729 1.00 1.12 H new ATOM 0 HE2 LYS A 28 -3.543 -8.781 3.394 1.00 2.60 H new ATOM 0 HE3 LYS A 28 -3.443 -7.054 3.113 1.00 2.60 H new ATOM 0 HZ1 LYS A 28 -3.826 -6.810 5.258 1.00 3.40 H new ATOM 0 HZ2 LYS A 28 -5.415 -7.350 5.001 1.00 3.40 H new ATOM 0 HZ3 LYS A 28 -4.208 -8.452 5.461 1.00 3.40 H new ATOM 498 N VAL A 29 -5.552 -3.105 -0.213 1.00 0.61 N ATOM 499 CA VAL A 29 -5.315 -1.755 -0.661 1.00 0.54 C ATOM 500 C VAL A 29 -5.048 -0.950 0.596 1.00 0.56 C ATOM 501 O VAL A 29 -5.929 -0.766 1.441 1.00 0.65 O ATOM 502 CB VAL A 29 -6.527 -1.286 -1.474 1.00 0.43 C ATOM 503 CG1 VAL A 29 -6.744 0.208 -1.418 1.00 0.79 C ATOM 504 CG2 VAL A 29 -6.432 -1.699 -2.923 1.00 0.64 C ATOM 0 H VAL A 29 -6.405 -3.210 0.336 1.00 0.61 H new ATOM 0 HA VAL A 29 -4.461 -1.646 -1.329 1.00 0.54 H new ATOM 0 HB VAL A 29 -7.379 -1.777 -1.003 1.00 0.43 H new ATOM 0 HG11 VAL A 29 -7.617 0.471 -2.015 1.00 0.79 H new ATOM 0 HG12 VAL A 29 -6.905 0.514 -0.384 1.00 0.79 H new ATOM 0 HG13 VAL A 29 -5.866 0.718 -1.815 1.00 0.79 H new ATOM 0 HG21 VAL A 29 -7.312 -1.345 -3.461 1.00 0.64 H new ATOM 0 HG22 VAL A 29 -5.536 -1.264 -3.367 1.00 0.64 H new ATOM 0 HG23 VAL A 29 -6.379 -2.786 -2.989 1.00 0.64 H new ATOM 514 N TYR A 30 -3.803 -0.518 0.742 1.00 0.53 N ATOM 515 CA TYR A 30 -3.388 0.310 1.837 1.00 0.56 C ATOM 516 C TYR A 30 -3.199 1.736 1.326 1.00 0.46 C ATOM 517 O TYR A 30 -2.960 1.929 0.135 1.00 0.46 O ATOM 518 CB TYR A 30 -2.092 -0.292 2.352 1.00 0.68 C ATOM 519 CG TYR A 30 -2.232 -1.645 3.032 1.00 0.66 C ATOM 520 CD1 TYR A 30 -2.676 -1.735 4.358 1.00 2.13 C ATOM 521 CD2 TYR A 30 -1.926 -2.827 2.336 1.00 1.42 C ATOM 522 CE1 TYR A 30 -2.800 -2.993 4.980 1.00 2.13 C ATOM 523 CE2 TYR A 30 -1.972 -4.074 2.991 1.00 1.44 C ATOM 524 CZ TYR A 30 -2.397 -4.166 4.325 1.00 0.73 C ATOM 525 OH TYR A 30 -2.429 -5.367 4.981 1.00 0.82 O ATOM 0 H TYR A 30 -3.053 -0.742 0.089 1.00 0.53 H new ATOM 0 HA TYR A 30 -4.119 0.352 2.644 1.00 0.56 H new ATOM 0 HB2 TYR A 30 -1.400 -0.393 1.516 1.00 0.68 H new ATOM 0 HB3 TYR A 30 -1.641 0.406 3.057 1.00 0.68 H new ATOM 0 HD1 TYR A 30 -2.924 -0.837 4.905 1.00 2.13 H new ATOM 0 HD2 TYR A 30 -1.654 -2.779 1.292 1.00 1.42 H new ATOM 0 HE1 TYR A 30 -3.212 -3.055 5.977 1.00 2.13 H new ATOM 0 HE2 TYR A 30 -1.677 -4.968 2.461 1.00 1.44 H new ATOM 0 HH TYR A 30 -2.755 -5.232 5.895 1.00 0.82 H new ATOM 535 N ASP A 31 -3.261 2.714 2.230 1.00 0.49 N ATOM 536 CA ASP A 31 -3.073 4.133 1.979 1.00 0.44 C ATOM 537 C ASP A 31 -1.919 4.575 2.850 1.00 0.48 C ATOM 538 O ASP A 31 -2.075 4.934 4.014 1.00 0.90 O ATOM 539 CB ASP A 31 -4.313 4.948 2.333 1.00 0.58 C ATOM 540 CG ASP A 31 -4.065 6.439 2.091 1.00 0.62 C ATOM 541 OD1 ASP A 31 -4.062 6.826 0.902 1.00 1.51 O ATOM 542 OD2 ASP A 31 -3.840 7.179 3.075 1.00 1.83 O ATOM 0 H ASP A 31 -3.455 2.520 3.212 1.00 0.49 H new ATOM 0 HA ASP A 31 -2.880 4.295 0.919 1.00 0.44 H new ATOM 0 HB2 ASP A 31 -5.159 4.612 1.733 1.00 0.58 H new ATOM 0 HB3 ASP A 31 -4.578 4.783 3.377 1.00 0.58 H new ATOM 547 N LEU A 32 -0.722 4.513 2.297 1.00 0.39 N ATOM 548 CA LEU A 32 0.464 4.935 3.010 1.00 0.60 C ATOM 549 C LEU A 32 0.701 6.435 2.851 1.00 0.54 C ATOM 550 O LEU A 32 1.832 6.895 2.934 1.00 0.81 O ATOM 551 CB LEU A 32 1.655 4.102 2.560 1.00 0.87 C ATOM 552 CG LEU A 32 1.487 2.592 2.795 1.00 0.42 C ATOM 553 CD1 LEU A 32 2.881 2.031 3.049 1.00 0.50 C ATOM 554 CD2 LEU A 32 0.600 2.222 3.986 1.00 0.73 C ATOM 0 H LEU A 32 -0.547 4.172 1.352 1.00 0.39 H new ATOM 0 HA LEU A 32 0.323 4.764 4.077 1.00 0.60 H new ATOM 0 HB2 LEU A 32 1.827 4.277 1.498 1.00 0.87 H new ATOM 0 HB3 LEU A 32 2.545 4.445 3.088 1.00 0.87 H new ATOM 0 HG LEU A 32 0.993 2.179 1.915 1.00 0.42 H new ATOM 0 HD11 LEU A 32 2.815 0.957 3.222 1.00 0.50 H new ATOM 0 HD12 LEU A 32 3.513 2.220 2.181 1.00 0.50 H new ATOM 0 HD13 LEU A 32 3.313 2.514 3.925 1.00 0.50 H new ATOM 0 HD21 LEU A 32 0.541 1.137 4.072 1.00 0.73 H new ATOM 0 HD22 LEU A 32 1.026 2.636 4.900 1.00 0.73 H new ATOM 0 HD23 LEU A 32 -0.400 2.629 3.835 1.00 0.73 H new ATOM 566 N THR A 33 -0.361 7.210 2.636 1.00 0.30 N ATOM 567 CA THR A 33 -0.293 8.661 2.500 1.00 0.26 C ATOM 568 C THR A 33 0.049 9.281 3.838 1.00 0.31 C ATOM 569 O THR A 33 1.062 9.954 3.961 1.00 0.47 O ATOM 570 CB THR A 33 -1.596 9.204 1.892 1.00 0.35 C ATOM 571 OG1 THR A 33 -1.281 9.889 0.708 1.00 1.00 O ATOM 572 CG2 THR A 33 -2.331 10.242 2.728 1.00 0.75 C ATOM 0 H THR A 33 -1.307 6.840 2.550 1.00 0.30 H new ATOM 0 HA THR A 33 0.503 8.937 1.808 1.00 0.26 H new ATOM 0 HB THR A 33 -2.231 8.325 1.783 1.00 0.35 H new ATOM 0 HG1 THR A 33 -1.419 10.850 0.840 1.00 1.00 H new ATOM 0 HG21 THR A 33 -3.235 10.556 2.206 1.00 0.75 H new ATOM 0 HG22 THR A 33 -2.601 9.809 3.691 1.00 0.75 H new ATOM 0 HG23 THR A 33 -1.685 11.105 2.887 1.00 0.75 H new ATOM 580 N LYS A 34 -0.746 9.021 4.874 1.00 0.34 N ATOM 581 CA LYS A 34 -0.509 9.628 6.168 1.00 0.40 C ATOM 582 C LYS A 34 0.744 9.032 6.795 1.00 0.40 C ATOM 583 O LYS A 34 1.208 9.508 7.822 1.00 0.50 O ATOM 584 CB LYS A 34 -1.772 9.457 7.025 1.00 0.60 C ATOM 585 CG LYS A 34 -1.820 8.196 7.908 1.00 2.75 C ATOM 586 CD LYS A 34 -1.142 8.418 9.275 1.00 2.44 C ATOM 587 CE LYS A 34 -1.963 7.918 10.468 1.00 3.87 C ATOM 588 NZ LYS A 34 -3.339 8.463 10.474 1.00 3.95 N ATOM 0 H LYS A 34 -1.553 8.398 4.837 1.00 0.34 H new ATOM 0 HA LYS A 34 -0.320 10.698 6.079 1.00 0.40 H new ATOM 0 HB2 LYS A 34 -1.872 10.331 7.668 1.00 0.60 H new ATOM 0 HB3 LYS A 34 -2.638 9.447 6.363 1.00 0.60 H new ATOM 0 HG2 LYS A 34 -2.858 7.902 8.062 1.00 2.75 H new ATOM 0 HG3 LYS A 34 -1.329 7.372 7.390 1.00 2.75 H new ATOM 0 HD2 LYS A 34 -0.176 7.914 9.276 1.00 2.44 H new ATOM 0 HD3 LYS A 34 -0.946 9.483 9.403 1.00 2.44 H new ATOM 0 HE2 LYS A 34 -2.007 6.829 10.445 1.00 3.87 H new ATOM 0 HE3 LYS A 34 -1.460 8.197 11.394 1.00 3.87 H new ATOM 0 HZ1 LYS A 34 -3.695 8.497 11.451 1.00 3.95 H new ATOM 0 HZ2 LYS A 34 -3.334 9.423 10.073 1.00 3.95 H new ATOM 0 HZ3 LYS A 34 -3.957 7.852 9.902 1.00 3.95 H new ATOM 602 N PHE A 35 1.264 7.969 6.181 1.00 0.36 N ATOM 603 CA PHE A 35 2.358 7.195 6.687 1.00 0.39 C ATOM 604 C PHE A 35 3.647 7.520 5.961 1.00 0.36 C ATOM 605 O PHE A 35 4.700 7.074 6.390 1.00 0.40 O ATOM 606 CB PHE A 35 2.021 5.729 6.489 1.00 0.44 C ATOM 607 CG PHE A 35 2.940 4.819 7.261 1.00 0.34 C ATOM 608 CD1 PHE A 35 3.221 5.074 8.616 1.00 1.31 C ATOM 609 CD2 PHE A 35 3.540 3.733 6.610 1.00 1.46 C ATOM 610 CE1 PHE A 35 4.116 4.253 9.313 1.00 1.36 C ATOM 611 CE2 PHE A 35 4.421 2.900 7.309 1.00 1.41 C ATOM 612 CZ PHE A 35 4.728 3.179 8.654 1.00 0.31 C ATOM 0 H PHE A 35 0.911 7.625 5.288 1.00 0.36 H new ATOM 0 HA PHE A 35 2.506 7.426 7.742 1.00 0.39 H new ATOM 0 HB2 PHE A 35 0.992 5.550 6.800 1.00 0.44 H new ATOM 0 HB3 PHE A 35 2.080 5.486 5.428 1.00 0.44 H new ATOM 0 HD1 PHE A 35 2.746 5.903 9.119 1.00 1.31 H new ATOM 0 HD2 PHE A 35 3.323 3.539 5.570 1.00 1.46 H new ATOM 0 HE1 PHE A 35 4.333 4.447 10.353 1.00 1.36 H new ATOM 0 HE2 PHE A 35 4.864 2.046 6.818 1.00 1.41 H new ATOM 0 HZ PHE A 35 5.440 2.561 9.181 1.00 0.31 H new ATOM 622 N LEU A 36 3.575 8.296 4.882 1.00 0.31 N ATOM 623 CA LEU A 36 4.750 8.772 4.166 1.00 0.35 C ATOM 624 C LEU A 36 5.754 9.356 5.157 1.00 0.38 C ATOM 625 O LEU A 36 6.767 8.729 5.452 1.00 0.43 O ATOM 626 CB LEU A 36 4.297 9.831 3.135 1.00 0.40 C ATOM 627 CG LEU A 36 3.825 9.348 1.760 1.00 0.60 C ATOM 628 CD1 LEU A 36 3.519 10.545 0.849 1.00 1.19 C ATOM 629 CD2 LEU A 36 4.882 8.479 1.106 1.00 0.89 C ATOM 0 H LEU A 36 2.693 8.613 4.480 1.00 0.31 H new ATOM 0 HA LEU A 36 5.240 7.952 3.641 1.00 0.35 H new ATOM 0 HB2 LEU A 36 3.486 10.405 3.582 1.00 0.40 H new ATOM 0 HB3 LEU A 36 5.127 10.520 2.979 1.00 0.40 H new ATOM 0 HG LEU A 36 2.918 8.760 1.903 1.00 0.60 H new ATOM 0 HD11 LEU A 36 3.185 10.185 -0.124 1.00 1.19 H new ATOM 0 HD12 LEU A 36 2.735 11.154 1.299 1.00 1.19 H new ATOM 0 HD13 LEU A 36 4.419 11.147 0.724 1.00 1.19 H new ATOM 0 HD21 LEU A 36 4.527 8.146 0.131 1.00 0.89 H new ATOM 0 HD22 LEU A 36 5.800 9.054 0.982 1.00 0.89 H new ATOM 0 HD23 LEU A 36 5.080 7.611 1.735 1.00 0.89 H new ATOM 641 N GLU A 37 5.451 10.506 5.748 1.00 0.53 N ATOM 642 CA GLU A 37 6.318 11.143 6.730 1.00 0.63 C ATOM 643 C GLU A 37 6.218 10.499 8.127 1.00 0.61 C ATOM 644 O GLU A 37 6.631 11.091 9.122 1.00 0.91 O ATOM 645 CB GLU A 37 6.051 12.653 6.757 1.00 0.78 C ATOM 646 CG GLU A 37 4.575 13.075 6.831 1.00 2.15 C ATOM 647 CD GLU A 37 4.019 13.447 5.453 1.00 2.75 C ATOM 648 OE1 GLU A 37 3.605 12.510 4.739 1.00 4.05 O ATOM 649 OE2 GLU A 37 4.015 14.655 5.130 1.00 3.16 O ATOM 0 H GLU A 37 4.593 11.024 5.558 1.00 0.53 H new ATOM 0 HA GLU A 37 7.351 10.983 6.421 1.00 0.63 H new ATOM 0 HB2 GLU A 37 6.573 13.079 7.614 1.00 0.78 H new ATOM 0 HB3 GLU A 37 6.490 13.096 5.863 1.00 0.78 H new ATOM 0 HG2 GLU A 37 3.985 12.261 7.253 1.00 2.15 H new ATOM 0 HG3 GLU A 37 4.474 13.925 7.505 1.00 2.15 H new ATOM 656 N GLU A 38 5.688 9.279 8.223 1.00 0.48 N ATOM 657 CA GLU A 38 5.570 8.522 9.468 1.00 0.51 C ATOM 658 C GLU A 38 6.178 7.109 9.358 1.00 0.49 C ATOM 659 O GLU A 38 6.169 6.381 10.351 1.00 0.65 O ATOM 660 CB GLU A 38 4.092 8.473 9.915 1.00 0.67 C ATOM 661 CG GLU A 38 3.723 9.507 10.987 1.00 1.05 C ATOM 662 CD GLU A 38 2.548 9.028 11.856 1.00 1.21 C ATOM 663 OE1 GLU A 38 1.462 8.738 11.298 1.00 2.17 O ATOM 664 OE2 GLU A 38 2.749 8.947 13.089 1.00 1.90 O ATOM 0 H GLU A 38 5.319 8.778 7.415 1.00 0.48 H new ATOM 0 HA GLU A 38 6.150 9.040 10.231 1.00 0.51 H new ATOM 0 HB2 GLU A 38 3.456 8.627 9.044 1.00 0.67 H new ATOM 0 HB3 GLU A 38 3.873 7.476 10.297 1.00 0.67 H new ATOM 0 HG2 GLU A 38 4.589 9.700 11.620 1.00 1.05 H new ATOM 0 HG3 GLU A 38 3.461 10.451 10.508 1.00 1.05 H new ATOM 671 N HIS A 39 6.719 6.698 8.197 1.00 0.42 N ATOM 672 CA HIS A 39 7.261 5.355 7.992 1.00 0.46 C ATOM 673 C HIS A 39 8.704 5.297 8.488 1.00 0.55 C ATOM 674 O HIS A 39 9.541 6.053 7.997 1.00 0.88 O ATOM 675 CB HIS A 39 7.093 4.914 6.529 1.00 0.57 C ATOM 676 CG HIS A 39 7.784 3.629 6.084 1.00 0.39 C ATOM 677 ND1 HIS A 39 8.595 3.518 4.981 1.00 0.54 N ATOM 678 CD2 HIS A 39 7.572 2.352 6.542 1.00 0.41 C ATOM 679 CE1 HIS A 39 8.875 2.227 4.772 1.00 0.58 C ATOM 680 NE2 HIS A 39 8.241 1.471 5.675 1.00 0.40 N ATOM 0 H HIS A 39 6.790 7.296 7.374 1.00 0.42 H new ATOM 0 HA HIS A 39 6.696 4.634 8.583 1.00 0.46 H new ATOM 0 HB2 HIS A 39 6.026 4.804 6.334 1.00 0.57 H new ATOM 0 HB3 HIS A 39 7.452 5.723 5.893 1.00 0.57 H new ATOM 0 HD1 HIS A 39 8.930 4.296 4.412 1.00 0.54 H new ATOM 0 HD2 HIS A 39 6.995 2.075 7.412 1.00 0.41 H new ATOM 0 HE1 HIS A 39 9.518 1.851 3.990 1.00 0.58 H new ATOM 688 N PRO A 40 9.005 4.432 9.474 1.00 0.62 N ATOM 689 CA PRO A 40 10.335 4.284 10.032 1.00 0.68 C ATOM 690 C PRO A 40 11.238 3.562 9.030 1.00 1.23 C ATOM 691 O PRO A 40 11.399 2.345 9.074 1.00 2.17 O ATOM 692 CB PRO A 40 10.156 3.528 11.352 1.00 0.92 C ATOM 693 CG PRO A 40 8.845 2.766 11.188 1.00 1.34 C ATOM 694 CD PRO A 40 8.073 3.516 10.109 1.00 1.09 C ATOM 0 HA PRO A 40 10.825 5.237 10.229 1.00 0.68 H new ATOM 0 HB2 PRO A 40 10.988 2.849 11.535 1.00 0.92 H new ATOM 0 HB3 PRO A 40 10.112 4.214 12.198 1.00 0.92 H new ATOM 0 HG2 PRO A 40 9.026 1.732 10.895 1.00 1.34 H new ATOM 0 HG3 PRO A 40 8.287 2.739 12.124 1.00 1.34 H new ATOM 0 HD2 PRO A 40 7.658 2.821 9.379 1.00 1.09 H new ATOM 0 HD3 PRO A 40 7.234 4.060 10.543 1.00 1.09 H new ATOM 702 N GLY A 41 11.827 4.328 8.112 1.00 0.86 N ATOM 703 CA GLY A 41 12.755 3.820 7.120 1.00 1.34 C ATOM 704 C GLY A 41 12.830 4.781 5.944 1.00 0.87 C ATOM 705 O GLY A 41 13.884 5.348 5.672 1.00 1.02 O ATOM 0 H GLY A 41 11.666 5.333 8.041 1.00 0.86 H new ATOM 0 HA2 GLY A 41 13.743 3.696 7.563 1.00 1.34 H new ATOM 0 HA3 GLY A 41 12.433 2.837 6.778 1.00 1.34 H new ATOM 709 N GLY A 42 11.710 4.974 5.248 1.00 0.61 N ATOM 710 CA GLY A 42 11.634 5.889 4.123 1.00 0.67 C ATOM 711 C GLY A 42 10.211 6.406 3.965 1.00 0.60 C ATOM 712 O GLY A 42 9.355 6.120 4.778 1.00 1.23 O ATOM 0 H GLY A 42 10.832 4.497 5.453 1.00 0.61 H new ATOM 0 HA2 GLY A 42 12.318 6.724 4.276 1.00 0.67 H new ATOM 0 HA3 GLY A 42 11.949 5.383 3.210 1.00 0.67 H new ATOM 716 N GLU A 43 9.961 7.140 2.895 1.00 0.55 N ATOM 717 CA GLU A 43 8.674 7.670 2.457 1.00 0.44 C ATOM 718 C GLU A 43 8.528 7.514 0.935 1.00 0.42 C ATOM 719 O GLU A 43 7.495 7.111 0.412 1.00 0.43 O ATOM 720 CB GLU A 43 8.599 9.143 2.882 1.00 0.57 C ATOM 721 CG GLU A 43 9.754 10.021 2.372 1.00 1.12 C ATOM 722 CD GLU A 43 9.589 11.486 2.779 1.00 1.87 C ATOM 723 OE1 GLU A 43 9.229 11.727 3.952 1.00 3.03 O ATOM 724 OE2 GLU A 43 9.839 12.343 1.902 1.00 2.73 O ATOM 0 H GLU A 43 10.711 7.404 2.256 1.00 0.55 H new ATOM 0 HA GLU A 43 7.853 7.120 2.917 1.00 0.44 H new ATOM 0 HB2 GLU A 43 7.658 9.562 2.525 1.00 0.57 H new ATOM 0 HB3 GLU A 43 8.577 9.192 3.971 1.00 0.57 H new ATOM 0 HG2 GLU A 43 10.697 9.641 2.764 1.00 1.12 H new ATOM 0 HG3 GLU A 43 9.809 9.951 1.286 1.00 1.12 H new ATOM 731 N GLU A 44 9.609 7.782 0.216 1.00 0.47 N ATOM 732 CA GLU A 44 9.649 7.752 -1.255 1.00 0.49 C ATOM 733 C GLU A 44 9.432 6.330 -1.732 1.00 0.48 C ATOM 734 O GLU A 44 8.756 6.118 -2.730 1.00 0.47 O ATOM 735 CB GLU A 44 10.976 8.262 -1.834 1.00 0.59 C ATOM 736 CG GLU A 44 10.979 8.319 -3.382 1.00 1.30 C ATOM 737 CD GLU A 44 12.365 8.051 -3.968 1.00 2.04 C ATOM 738 OE1 GLU A 44 12.838 6.905 -3.799 1.00 2.99 O ATOM 739 OE2 GLU A 44 12.928 8.989 -4.575 1.00 3.07 O ATOM 0 H GLU A 44 10.503 8.032 0.638 1.00 0.47 H new ATOM 0 HA GLU A 44 8.860 8.418 -1.605 1.00 0.49 H new ATOM 0 HB2 GLU A 44 11.180 9.257 -1.439 1.00 0.59 H new ATOM 0 HB3 GLU A 44 11.785 7.614 -1.498 1.00 0.59 H new ATOM 0 HG2 GLU A 44 10.274 7.585 -3.772 1.00 1.30 H new ATOM 0 HG3 GLU A 44 10.632 9.299 -3.708 1.00 1.30 H new ATOM 746 N VAL A 45 9.938 5.343 -0.994 1.00 0.52 N ATOM 747 CA VAL A 45 9.673 3.957 -1.314 1.00 0.55 C ATOM 748 C VAL A 45 8.172 3.704 -1.385 1.00 0.51 C ATOM 749 O VAL A 45 7.717 2.939 -2.236 1.00 0.55 O ATOM 750 CB VAL A 45 10.350 3.036 -0.297 1.00 0.61 C ATOM 751 CG1 VAL A 45 11.832 2.870 -0.640 1.00 0.99 C ATOM 752 CG2 VAL A 45 10.208 3.520 1.154 1.00 0.98 C ATOM 0 H VAL A 45 10.530 5.485 -0.176 1.00 0.52 H new ATOM 0 HA VAL A 45 10.093 3.735 -2.295 1.00 0.55 H new ATOM 0 HB VAL A 45 9.836 2.077 -0.363 1.00 0.61 H new ATOM 0 HG11 VAL A 45 12.303 2.213 0.091 1.00 0.99 H new ATOM 0 HG12 VAL A 45 11.929 2.435 -1.635 1.00 0.99 H new ATOM 0 HG13 VAL A 45 12.321 3.844 -0.620 1.00 0.99 H new ATOM 0 HG21 VAL A 45 10.711 2.820 1.822 1.00 0.98 H new ATOM 0 HG22 VAL A 45 10.660 4.507 1.254 1.00 0.98 H new ATOM 0 HG23 VAL A 45 9.152 3.577 1.417 1.00 0.98 H new ATOM 762 N LEU A 46 7.380 4.390 -0.553 1.00 0.49 N ATOM 763 CA LEU A 46 5.949 4.198 -0.620 1.00 0.47 C ATOM 764 C LEU A 46 5.421 4.707 -1.964 1.00 0.39 C ATOM 765 O LEU A 46 4.479 4.127 -2.491 1.00 0.41 O ATOM 766 CB LEU A 46 5.275 4.895 0.564 1.00 0.49 C ATOM 767 CG LEU A 46 5.973 4.662 1.918 1.00 0.54 C ATOM 768 CD1 LEU A 46 5.096 5.140 3.080 1.00 0.82 C ATOM 769 CD2 LEU A 46 6.395 3.203 2.125 1.00 0.68 C ATOM 0 H LEU A 46 7.702 5.058 0.147 1.00 0.49 H new ATOM 0 HA LEU A 46 5.713 3.136 -0.553 1.00 0.47 H new ATOM 0 HB2 LEU A 46 5.238 5.966 0.367 1.00 0.49 H new ATOM 0 HB3 LEU A 46 4.244 4.549 0.636 1.00 0.49 H new ATOM 0 HG LEU A 46 6.886 5.257 1.900 1.00 0.54 H new ATOM 0 HD11 LEU A 46 5.613 4.963 4.023 1.00 0.82 H new ATOM 0 HD12 LEU A 46 4.896 6.206 2.970 1.00 0.82 H new ATOM 0 HD13 LEU A 46 4.154 4.591 3.075 1.00 0.82 H new ATOM 0 HD21 LEU A 46 6.881 3.099 3.095 1.00 0.68 H new ATOM 0 HD22 LEU A 46 5.515 2.561 2.090 1.00 0.68 H new ATOM 0 HD23 LEU A 46 7.090 2.910 1.338 1.00 0.68 H new ATOM 781 N ARG A 47 6.041 5.740 -2.553 1.00 0.37 N ATOM 782 CA ARG A 47 5.675 6.240 -3.877 1.00 0.37 C ATOM 783 C ARG A 47 6.249 5.402 -5.021 1.00 0.38 C ATOM 784 O ARG A 47 5.615 5.305 -6.064 1.00 0.45 O ATOM 785 CB ARG A 47 6.092 7.714 -4.056 1.00 0.44 C ATOM 786 CG ARG A 47 4.873 8.587 -4.414 1.00 0.94 C ATOM 787 CD ARG A 47 5.168 9.627 -5.502 1.00 1.47 C ATOM 788 NE ARG A 47 5.373 10.978 -4.959 1.00 2.11 N ATOM 789 CZ ARG A 47 5.823 12.017 -5.675 1.00 2.91 C ATOM 790 NH1 ARG A 47 6.155 11.855 -6.957 1.00 3.26 N ATOM 791 NH2 ARG A 47 5.932 13.219 -5.107 1.00 4.36 N ATOM 0 H ARG A 47 6.811 6.250 -2.120 1.00 0.37 H new ATOM 0 HA ARG A 47 4.589 6.160 -3.928 1.00 0.37 H new ATOM 0 HB2 ARG A 47 6.551 8.081 -3.138 1.00 0.44 H new ATOM 0 HB3 ARG A 47 6.844 7.791 -4.841 1.00 0.44 H new ATOM 0 HG2 ARG A 47 4.060 7.943 -4.748 1.00 0.94 H new ATOM 0 HG3 ARG A 47 4.526 9.099 -3.517 1.00 0.94 H new ATOM 0 HD2 ARG A 47 6.057 9.324 -6.056 1.00 1.47 H new ATOM 0 HD3 ARG A 47 4.341 9.647 -6.212 1.00 1.47 H new ATOM 0 HE ARG A 47 5.159 11.134 -3.974 1.00 2.11 H new ATOM 0 HH11 ARG A 47 6.066 10.938 -7.395 1.00 3.26 H new ATOM 0 HH12 ARG A 47 6.497 12.648 -7.499 1.00 3.26 H new ATOM 0 HH21 ARG A 47 5.673 13.346 -4.129 1.00 4.36 H new ATOM 0 HH22 ARG A 47 6.275 14.011 -5.651 1.00 4.36 H new ATOM 805 N GLU A 48 7.413 4.776 -4.848 1.00 0.36 N ATOM 806 CA GLU A 48 8.068 3.976 -5.885 1.00 0.40 C ATOM 807 C GLU A 48 7.260 2.714 -6.170 1.00 0.41 C ATOM 808 O GLU A 48 7.374 2.125 -7.239 1.00 0.53 O ATOM 809 CB GLU A 48 9.488 3.611 -5.422 1.00 0.44 C ATOM 810 CG GLU A 48 10.565 4.437 -6.132 1.00 0.54 C ATOM 811 CD GLU A 48 11.067 3.732 -7.394 1.00 1.08 C ATOM 812 OE1 GLU A 48 11.883 2.795 -7.239 1.00 1.56 O ATOM 813 OE2 GLU A 48 10.622 4.134 -8.493 1.00 2.53 O ATOM 0 H GLU A 48 7.935 4.810 -3.972 1.00 0.36 H new ATOM 0 HA GLU A 48 8.128 4.556 -6.806 1.00 0.40 H new ATOM 0 HB2 GLU A 48 9.567 3.765 -4.346 1.00 0.44 H new ATOM 0 HB3 GLU A 48 9.666 2.552 -5.607 1.00 0.44 H new ATOM 0 HG2 GLU A 48 10.161 5.415 -6.396 1.00 0.54 H new ATOM 0 HG3 GLU A 48 11.400 4.610 -5.453 1.00 0.54 H new ATOM 820 N GLN A 49 6.410 2.318 -5.223 1.00 0.37 N ATOM 821 CA GLN A 49 5.527 1.177 -5.375 1.00 0.40 C ATOM 822 C GLN A 49 4.061 1.596 -5.272 1.00 0.39 C ATOM 823 O GLN A 49 3.159 0.758 -5.278 1.00 0.38 O ATOM 824 CB GLN A 49 5.879 0.168 -4.292 1.00 0.42 C ATOM 825 CG GLN A 49 7.351 -0.251 -4.322 1.00 0.48 C ATOM 826 CD GLN A 49 7.738 -0.958 -5.617 1.00 0.78 C ATOM 827 OE1 GLN A 49 6.896 -1.484 -6.330 1.00 1.55 O ATOM 828 NE2 GLN A 49 9.021 -0.991 -5.945 1.00 0.87 N ATOM 0 H GLN A 49 6.319 2.789 -4.323 1.00 0.37 H new ATOM 0 HA GLN A 49 5.660 0.733 -6.362 1.00 0.40 H new ATOM 0 HB2 GLN A 49 5.648 0.595 -3.316 1.00 0.42 H new ATOM 0 HB3 GLN A 49 5.253 -0.716 -4.409 1.00 0.42 H new ATOM 0 HG2 GLN A 49 7.978 0.631 -4.194 1.00 0.48 H new ATOM 0 HG3 GLN A 49 7.553 -0.911 -3.479 1.00 0.48 H new ATOM 0 HE21 GLN A 49 9.713 -0.548 -5.341 1.00 0.87 H new ATOM 0 HE22 GLN A 49 9.317 -1.459 -6.802 1.00 0.87 H new ATOM 837 N ALA A 50 3.813 2.897 -5.148 1.00 0.41 N ATOM 838 CA ALA A 50 2.463 3.402 -5.038 1.00 0.44 C ATOM 839 C ALA A 50 1.659 3.077 -6.291 1.00 0.34 C ATOM 840 O ALA A 50 2.196 3.028 -7.395 1.00 0.41 O ATOM 841 CB ALA A 50 2.456 4.905 -4.803 1.00 0.63 C ATOM 0 H ALA A 50 4.536 3.616 -5.122 1.00 0.41 H new ATOM 0 HA ALA A 50 2.000 2.912 -4.181 1.00 0.44 H new ATOM 0 HB1 ALA A 50 1.427 5.256 -4.724 1.00 0.63 H new ATOM 0 HB2 ALA A 50 2.988 5.131 -3.879 1.00 0.63 H new ATOM 0 HB3 ALA A 50 2.948 5.406 -5.637 1.00 0.63 H new ATOM 847 N GLY A 51 0.349 2.890 -6.124 1.00 0.32 N ATOM 848 CA GLY A 51 -0.537 2.517 -7.214 1.00 0.42 C ATOM 849 C GLY A 51 -0.079 1.213 -7.878 1.00 0.42 C ATOM 850 O GLY A 51 -0.420 0.965 -9.033 1.00 0.51 O ATOM 0 H GLY A 51 -0.123 2.994 -5.226 1.00 0.32 H new ATOM 0 HA2 GLY A 51 -1.553 2.399 -6.837 1.00 0.42 H new ATOM 0 HA3 GLY A 51 -0.563 3.316 -7.955 1.00 0.42 H new ATOM 854 N GLY A 52 0.710 0.387 -7.182 1.00 0.41 N ATOM 855 CA GLY A 52 1.365 -0.772 -7.753 1.00 0.47 C ATOM 856 C GLY A 52 1.599 -1.826 -6.677 1.00 0.49 C ATOM 857 O GLY A 52 1.198 -1.657 -5.526 1.00 0.51 O ATOM 0 H GLY A 52 0.908 0.516 -6.190 1.00 0.41 H new ATOM 0 HA2 GLY A 52 0.753 -1.188 -8.553 1.00 0.47 H new ATOM 0 HA3 GLY A 52 2.316 -0.479 -8.199 1.00 0.47 H new ATOM 861 N ASP A 53 2.210 -2.941 -7.074 1.00 0.55 N ATOM 862 CA ASP A 53 2.495 -4.060 -6.185 1.00 0.52 C ATOM 863 C ASP A 53 3.765 -3.761 -5.408 1.00 0.51 C ATOM 864 O ASP A 53 4.856 -3.833 -5.963 1.00 0.67 O ATOM 865 CB ASP A 53 2.658 -5.366 -6.985 1.00 0.54 C ATOM 866 CG ASP A 53 1.534 -6.351 -6.674 1.00 1.94 C ATOM 867 OD1 ASP A 53 0.381 -5.889 -6.529 1.00 3.15 O ATOM 868 OD2 ASP A 53 1.843 -7.554 -6.547 1.00 2.96 O ATOM 0 H ASP A 53 2.523 -3.092 -8.033 1.00 0.55 H new ATOM 0 HA ASP A 53 1.661 -4.190 -5.495 1.00 0.52 H new ATOM 0 HB2 ASP A 53 2.664 -5.143 -8.052 1.00 0.54 H new ATOM 0 HB3 ASP A 53 3.620 -5.822 -6.749 1.00 0.54 H new ATOM 873 N ALA A 54 3.640 -3.442 -4.120 1.00 0.47 N ATOM 874 CA ALA A 54 4.814 -3.187 -3.298 1.00 0.45 C ATOM 875 C ALA A 54 5.248 -4.439 -2.537 1.00 0.43 C ATOM 876 O ALA A 54 6.270 -4.416 -1.854 1.00 0.46 O ATOM 877 CB ALA A 54 4.522 -2.023 -2.349 1.00 0.47 C ATOM 0 H ALA A 54 2.749 -3.356 -3.632 1.00 0.47 H new ATOM 0 HA ALA A 54 5.648 -2.914 -3.945 1.00 0.45 H new ATOM 0 HB1 ALA A 54 5.399 -1.828 -1.731 1.00 0.47 H new ATOM 0 HB2 ALA A 54 4.282 -1.132 -2.929 1.00 0.47 H new ATOM 0 HB3 ALA A 54 3.677 -2.278 -1.710 1.00 0.47 H new ATOM 883 N THR A 55 4.472 -5.525 -2.631 1.00 0.45 N ATOM 884 CA THR A 55 4.677 -6.746 -1.877 1.00 0.50 C ATOM 885 C THR A 55 6.059 -7.320 -2.118 1.00 0.52 C ATOM 886 O THR A 55 6.667 -7.830 -1.184 1.00 0.57 O ATOM 887 CB THR A 55 3.590 -7.751 -2.279 1.00 0.58 C ATOM 888 OG1 THR A 55 2.321 -7.127 -2.371 1.00 1.05 O ATOM 889 CG2 THR A 55 3.504 -8.874 -1.253 1.00 0.93 C ATOM 0 H THR A 55 3.665 -5.570 -3.253 1.00 0.45 H new ATOM 0 HA THR A 55 4.607 -6.529 -0.811 1.00 0.50 H new ATOM 0 HB THR A 55 3.863 -8.153 -3.255 1.00 0.58 H new ATOM 0 HG1 THR A 55 1.725 -7.677 -2.921 1.00 1.05 H new ATOM 0 HG21 THR A 55 2.729 -9.580 -1.551 1.00 0.93 H new ATOM 0 HG22 THR A 55 4.463 -9.390 -1.197 1.00 0.93 H new ATOM 0 HG23 THR A 55 3.259 -8.457 -0.276 1.00 0.93 H new ATOM 897 N GLU A 56 6.568 -7.185 -3.344 1.00 0.56 N ATOM 898 CA GLU A 56 7.913 -7.602 -3.694 1.00 0.65 C ATOM 899 C GLU A 56 8.902 -6.995 -2.700 1.00 0.57 C ATOM 900 O GLU A 56 9.657 -7.732 -2.083 1.00 0.71 O ATOM 901 CB GLU A 56 8.215 -7.167 -5.134 1.00 0.79 C ATOM 902 CG GLU A 56 7.370 -7.928 -6.170 1.00 1.60 C ATOM 903 CD GLU A 56 7.886 -9.345 -6.437 1.00 2.42 C ATOM 904 OE1 GLU A 56 9.078 -9.466 -6.793 1.00 2.77 O ATOM 905 OE2 GLU A 56 7.075 -10.288 -6.303 1.00 3.91 O ATOM 0 H GLU A 56 6.049 -6.779 -4.123 1.00 0.56 H new ATOM 0 HA GLU A 56 8.006 -8.687 -3.642 1.00 0.65 H new ATOM 0 HB2 GLU A 56 8.029 -6.098 -5.233 1.00 0.79 H new ATOM 0 HB3 GLU A 56 9.272 -7.327 -5.344 1.00 0.79 H new ATOM 0 HG2 GLU A 56 6.339 -7.982 -5.821 1.00 1.60 H new ATOM 0 HG3 GLU A 56 7.361 -7.368 -7.105 1.00 1.60 H new ATOM 912 N ASN A 57 8.867 -5.675 -2.479 1.00 0.54 N ATOM 913 CA ASN A 57 9.786 -4.994 -1.574 1.00 0.53 C ATOM 914 C ASN A 57 9.517 -5.379 -0.130 1.00 0.49 C ATOM 915 O ASN A 57 10.441 -5.719 0.606 1.00 0.51 O ATOM 916 CB ASN A 57 9.609 -3.478 -1.678 1.00 0.55 C ATOM 917 CG ASN A 57 10.200 -2.919 -2.956 1.00 1.00 C ATOM 918 OD1 ASN A 57 9.743 -3.234 -4.044 1.00 2.39 O ATOM 919 ND2 ASN A 57 11.217 -2.076 -2.849 1.00 1.36 N ATOM 0 H ASN A 57 8.196 -5.052 -2.927 1.00 0.54 H new ATOM 0 HA ASN A 57 10.795 -5.290 -1.861 1.00 0.53 H new ATOM 0 HB2 ASN A 57 8.548 -3.234 -1.633 1.00 0.55 H new ATOM 0 HB3 ASN A 57 10.082 -2.999 -0.821 1.00 0.55 H new ATOM 0 HD21 ASN A 57 11.637 -1.674 -3.687 1.00 1.36 H new ATOM 0 HD22 ASN A 57 11.580 -1.829 -1.928 1.00 1.36 H new ATOM 926 N PHE A 58 8.254 -5.272 0.280 1.00 0.50 N ATOM 927 CA PHE A 58 7.829 -5.679 1.624 1.00 0.51 C ATOM 928 C PHE A 58 8.432 -7.033 2.032 1.00 0.53 C ATOM 929 O PHE A 58 8.868 -7.170 3.173 1.00 0.51 O ATOM 930 CB PHE A 58 6.295 -5.681 1.701 1.00 0.62 C ATOM 931 CG PHE A 58 5.692 -6.182 3.004 1.00 0.89 C ATOM 932 CD1 PHE A 58 5.620 -7.567 3.251 1.00 2.30 C ATOM 933 CD2 PHE A 58 5.155 -5.284 3.949 1.00 1.29 C ATOM 934 CE1 PHE A 58 5.054 -8.051 4.441 1.00 2.68 C ATOM 935 CE2 PHE A 58 4.570 -5.769 5.133 1.00 1.44 C ATOM 936 CZ PHE A 58 4.529 -7.152 5.385 1.00 1.75 C ATOM 0 H PHE A 58 7.501 -4.905 -0.302 1.00 0.50 H new ATOM 0 HA PHE A 58 8.209 -4.954 2.344 1.00 0.51 H new ATOM 0 HB2 PHE A 58 5.941 -4.665 1.528 1.00 0.62 H new ATOM 0 HB3 PHE A 58 5.911 -6.295 0.887 1.00 0.62 H new ATOM 0 HD1 PHE A 58 6.003 -8.262 2.519 1.00 2.30 H new ATOM 0 HD2 PHE A 58 5.193 -4.221 3.763 1.00 1.29 H new ATOM 0 HE1 PHE A 58 5.022 -9.114 4.631 1.00 2.68 H new ATOM 0 HE2 PHE A 58 4.152 -5.078 5.850 1.00 1.44 H new ATOM 0 HZ PHE A 58 4.095 -7.522 6.302 1.00 1.75 H new ATOM 946 N GLU A 59 8.485 -8.009 1.121 1.00 0.62 N ATOM 947 CA GLU A 59 9.032 -9.346 1.358 1.00 0.72 C ATOM 948 C GLU A 59 10.549 -9.394 1.162 1.00 0.77 C ATOM 949 O GLU A 59 11.227 -10.122 1.879 1.00 0.93 O ATOM 950 CB GLU A 59 8.367 -10.337 0.388 1.00 0.84 C ATOM 951 CG GLU A 59 7.169 -11.048 1.029 1.00 1.04 C ATOM 952 CD GLU A 59 7.588 -12.352 1.711 1.00 1.30 C ATOM 953 OE1 GLU A 59 8.360 -12.264 2.690 1.00 2.02 O ATOM 954 OE2 GLU A 59 7.109 -13.417 1.261 1.00 2.34 O ATOM 0 H GLU A 59 8.138 -7.886 0.170 1.00 0.62 H new ATOM 0 HA GLU A 59 8.824 -9.613 2.394 1.00 0.72 H new ATOM 0 HB2 GLU A 59 8.038 -9.806 -0.505 1.00 0.84 H new ATOM 0 HB3 GLU A 59 9.099 -11.078 0.067 1.00 0.84 H new ATOM 0 HG2 GLU A 59 6.702 -10.388 1.760 1.00 1.04 H new ATOM 0 HG3 GLU A 59 6.420 -11.260 0.266 1.00 1.04 H new ATOM 961 N ASP A 60 11.098 -8.613 0.227 1.00 0.73 N ATOM 962 CA ASP A 60 12.537 -8.571 -0.052 1.00 0.82 C ATOM 963 C ASP A 60 13.263 -8.205 1.240 1.00 0.76 C ATOM 964 O ASP A 60 14.267 -8.801 1.624 1.00 0.90 O ATOM 965 CB ASP A 60 12.827 -7.532 -1.153 1.00 0.86 C ATOM 966 CG ASP A 60 14.100 -7.819 -1.951 1.00 1.26 C ATOM 967 OD1 ASP A 60 15.136 -8.113 -1.322 1.00 2.11 O ATOM 968 OD2 ASP A 60 14.025 -7.710 -3.195 1.00 2.20 O ATOM 0 H ASP A 60 10.551 -7.986 -0.363 1.00 0.73 H new ATOM 0 HA ASP A 60 12.885 -9.542 -0.405 1.00 0.82 H new ATOM 0 HB2 ASP A 60 11.980 -7.496 -1.838 1.00 0.86 H new ATOM 0 HB3 ASP A 60 12.910 -6.546 -0.696 1.00 0.86 H new ATOM 973 N VAL A 61 12.683 -7.240 1.959 1.00 0.59 N ATOM 974 CA VAL A 61 13.154 -6.819 3.265 1.00 0.66 C ATOM 975 C VAL A 61 12.557 -7.680 4.369 1.00 0.62 C ATOM 976 O VAL A 61 13.208 -7.899 5.389 1.00 0.83 O ATOM 977 CB VAL A 61 12.870 -5.313 3.443 1.00 0.81 C ATOM 978 CG1 VAL A 61 13.558 -4.728 4.685 1.00 1.90 C ATOM 979 CG2 VAL A 61 13.311 -4.475 2.228 1.00 2.11 C ATOM 0 H VAL A 61 11.862 -6.727 1.638 1.00 0.59 H new ATOM 0 HA VAL A 61 14.232 -6.963 3.336 1.00 0.66 H new ATOM 0 HB VAL A 61 11.787 -5.253 3.555 1.00 0.81 H new ATOM 0 HG11 VAL A 61 13.326 -3.666 4.763 1.00 1.90 H new ATOM 0 HG12 VAL A 61 13.201 -5.244 5.576 1.00 1.90 H new ATOM 0 HG13 VAL A 61 14.637 -4.858 4.598 1.00 1.90 H new ATOM 0 HG21 VAL A 61 13.086 -3.424 2.410 1.00 2.11 H new ATOM 0 HG22 VAL A 61 14.383 -4.595 2.073 1.00 2.11 H new ATOM 0 HG23 VAL A 61 12.776 -4.812 1.340 1.00 2.11 H new ATOM 989 N GLY A 62 11.354 -8.213 4.178 1.00 0.66 N ATOM 990 CA GLY A 62 10.781 -9.189 5.080 1.00 0.96 C ATOM 991 C GLY A 62 9.809 -8.488 6.012 1.00 1.33 C ATOM 992 O GLY A 62 8.733 -9.015 6.290 1.00 2.83 O ATOM 0 H GLY A 62 10.753 -7.975 3.389 1.00 0.66 H new ATOM 0 HA2 GLY A 62 10.267 -9.967 4.516 1.00 0.96 H new ATOM 0 HA3 GLY A 62 11.567 -9.678 5.655 1.00 0.96 H new ATOM 996 N HIS A 63 10.191 -7.286 6.476 1.00 0.48 N ATOM 997 CA HIS A 63 9.515 -6.544 7.530 1.00 0.44 C ATOM 998 C HIS A 63 9.334 -7.391 8.797 1.00 0.64 C ATOM 999 O HIS A 63 9.715 -8.560 8.863 1.00 1.31 O ATOM 1000 CB HIS A 63 8.199 -5.938 7.001 1.00 0.49 C ATOM 1001 CG HIS A 63 8.360 -4.655 6.227 1.00 0.45 C ATOM 1002 ND1 HIS A 63 8.567 -4.574 4.877 1.00 0.50 N ATOM 1003 CD2 HIS A 63 8.231 -3.382 6.719 1.00 0.40 C ATOM 1004 CE1 HIS A 63 8.557 -3.272 4.543 1.00 0.48 C ATOM 1005 NE2 HIS A 63 8.349 -2.504 5.632 1.00 0.41 N ATOM 0 H HIS A 63 11.007 -6.796 6.109 1.00 0.48 H new ATOM 0 HA HIS A 63 10.148 -5.709 7.832 1.00 0.44 H new ATOM 0 HB2 HIS A 63 7.708 -6.672 6.362 1.00 0.49 H new ATOM 0 HB3 HIS A 63 7.534 -5.756 7.845 1.00 0.49 H new ATOM 0 HD1 HIS A 63 8.704 -5.359 4.240 1.00 0.50 H new ATOM 0 HD2 HIS A 63 8.069 -3.107 7.751 1.00 0.40 H new ATOM 0 HE1 HIS A 63 8.696 -2.893 3.541 1.00 0.48 H new ATOM 1013 N SER A 64 8.752 -6.782 9.829 1.00 0.65 N ATOM 1014 CA SER A 64 8.377 -7.449 11.059 1.00 0.83 C ATOM 1015 C SER A 64 6.864 -7.343 11.238 1.00 0.69 C ATOM 1016 O SER A 64 6.171 -6.646 10.492 1.00 0.58 O ATOM 1017 CB SER A 64 9.129 -6.776 12.207 1.00 1.01 C ATOM 1018 OG SER A 64 8.873 -5.385 12.162 1.00 1.82 O ATOM 0 H SER A 64 8.526 -5.787 9.825 1.00 0.65 H new ATOM 0 HA SER A 64 8.639 -8.507 11.038 1.00 0.83 H new ATOM 0 HB2 SER A 64 8.807 -7.189 13.163 1.00 1.01 H new ATOM 0 HB3 SER A 64 10.199 -6.967 12.121 1.00 1.01 H new ATOM 0 HG SER A 64 9.349 -4.941 12.895 1.00 1.82 H new ATOM 1024 N THR A 65 6.326 -8.025 12.247 1.00 0.86 N ATOM 1025 CA THR A 65 4.906 -8.003 12.508 1.00 0.91 C ATOM 1026 C THR A 65 4.417 -6.616 12.924 1.00 0.76 C ATOM 1027 O THR A 65 3.275 -6.279 12.625 1.00 0.79 O ATOM 1028 CB THR A 65 4.616 -9.074 13.553 1.00 1.18 C ATOM 1029 OG1 THR A 65 4.949 -10.323 12.983 1.00 1.47 O ATOM 1030 CG2 THR A 65 3.154 -9.069 13.975 1.00 1.33 C ATOM 0 H THR A 65 6.864 -8.600 12.895 1.00 0.86 H new ATOM 0 HA THR A 65 4.351 -8.225 11.597 1.00 0.91 H new ATOM 0 HB THR A 65 5.206 -8.878 14.448 1.00 1.18 H new ATOM 0 HG1 THR A 65 4.775 -11.036 13.633 1.00 1.47 H new ATOM 0 HG21 THR A 65 2.988 -9.847 14.721 1.00 1.33 H new ATOM 0 HG22 THR A 65 2.902 -8.098 14.401 1.00 1.33 H new ATOM 0 HG23 THR A 65 2.524 -9.259 13.106 1.00 1.33 H new ATOM 1038 N ASP A 66 5.275 -5.783 13.520 1.00 0.80 N ATOM 1039 CA ASP A 66 4.913 -4.413 13.888 1.00 0.88 C ATOM 1040 C ASP A 66 4.442 -3.653 12.650 1.00 0.75 C ATOM 1041 O ASP A 66 3.487 -2.877 12.674 1.00 0.76 O ATOM 1042 CB ASP A 66 6.137 -3.695 14.472 1.00 1.18 C ATOM 1043 CG ASP A 66 6.517 -4.227 15.849 1.00 1.86 C ATOM 1044 OD1 ASP A 66 5.633 -4.218 16.730 1.00 2.12 O ATOM 1045 OD2 ASP A 66 7.681 -4.662 15.984 1.00 3.44 O ATOM 0 H ASP A 66 6.233 -6.038 13.759 1.00 0.80 H new ATOM 0 HA ASP A 66 4.113 -4.445 14.628 1.00 0.88 H new ATOM 0 HB2 ASP A 66 6.982 -3.812 13.794 1.00 1.18 H new ATOM 0 HB3 ASP A 66 5.930 -2.627 14.542 1.00 1.18 H new ATOM 1050 N ALA A 67 5.106 -3.909 11.525 1.00 0.71 N ATOM 1051 CA ALA A 67 4.696 -3.343 10.261 1.00 0.70 C ATOM 1052 C ALA A 67 3.489 -4.079 9.727 1.00 0.60 C ATOM 1053 O ALA A 67 2.589 -3.428 9.202 1.00 0.68 O ATOM 1054 CB ALA A 67 5.832 -3.443 9.258 1.00 0.93 C ATOM 0 H ALA A 67 5.931 -4.507 11.473 1.00 0.71 H new ATOM 0 HA ALA A 67 4.437 -2.295 10.415 1.00 0.70 H new ATOM 0 HB1 ALA A 67 5.516 -3.014 8.307 1.00 0.93 H new ATOM 0 HB2 ALA A 67 6.697 -2.897 9.633 1.00 0.93 H new ATOM 0 HB3 ALA A 67 6.099 -4.490 9.114 1.00 0.93 H new ATOM 1060 N ARG A 68 3.440 -5.413 9.862 1.00 0.53 N ATOM 1061 CA ARG A 68 2.288 -6.149 9.360 1.00 0.56 C ATOM 1062 C ARG A 68 0.994 -5.477 9.962 1.00 0.66 C ATOM 1063 O ARG A 68 -0.085 -5.532 9.373 1.00 0.77 O ATOM 1064 CB ARG A 68 2.267 -7.611 9.781 1.00 0.70 C ATOM 1065 CG ARG A 68 1.533 -8.408 8.682 1.00 1.65 C ATOM 1066 CD ARG A 68 2.467 -9.420 8.004 1.00 2.12 C ATOM 1067 NE ARG A 68 1.969 -10.790 8.182 1.00 2.41 N ATOM 1068 CZ ARG A 68 2.718 -11.893 8.285 1.00 2.71 C ATOM 1069 NH1 ARG A 68 4.048 -11.821 8.213 1.00 3.27 N ATOM 1070 NH2 ARG A 68 2.123 -13.072 8.465 1.00 3.25 N ATOM 0 H ARG A 68 4.164 -5.982 10.301 1.00 0.53 H new ATOM 0 HA ARG A 68 2.335 -6.117 8.271 1.00 0.56 H new ATOM 0 HB2 ARG A 68 3.282 -7.986 9.911 1.00 0.70 H new ATOM 0 HB3 ARG A 68 1.760 -7.725 10.739 1.00 0.70 H new ATOM 0 HG2 ARG A 68 0.682 -8.931 9.117 1.00 1.65 H new ATOM 0 HG3 ARG A 68 1.136 -7.720 7.935 1.00 1.65 H new ATOM 0 HD2 ARG A 68 2.547 -9.193 6.941 1.00 2.12 H new ATOM 0 HD3 ARG A 68 3.469 -9.335 8.424 1.00 2.12 H new ATOM 0 HE ARG A 68 0.957 -10.912 8.232 1.00 2.41 H new ATOM 0 HH11 ARG A 68 4.503 -10.918 8.078 1.00 3.27 H new ATOM 0 HH12 ARG A 68 4.610 -12.669 8.293 1.00 3.27 H new ATOM 0 HH21 ARG A 68 1.106 -13.127 8.523 1.00 3.25 H new ATOM 0 HH22 ARG A 68 2.685 -13.920 8.545 1.00 3.25 H new ATOM 1084 N GLU A 69 1.107 -4.913 11.194 1.00 0.65 N ATOM 1085 CA GLU A 69 0.065 -4.275 12.023 1.00 0.76 C ATOM 1086 C GLU A 69 -0.288 -2.857 11.583 1.00 0.76 C ATOM 1087 O GLU A 69 -1.466 -2.570 11.397 1.00 0.81 O ATOM 1088 CB GLU A 69 0.484 -4.169 13.509 1.00 0.96 C ATOM 1089 CG GLU A 69 -0.205 -5.204 14.403 1.00 1.26 C ATOM 1090 CD GLU A 69 -0.226 -4.752 15.868 1.00 1.74 C ATOM 1091 OE1 GLU A 69 0.859 -4.410 16.385 1.00 2.77 O ATOM 1092 OE2 GLU A 69 -1.338 -4.740 16.443 1.00 2.15 O ATOM 0 H GLU A 69 2.010 -4.895 11.668 1.00 0.65 H new ATOM 0 HA GLU A 69 -0.797 -4.929 11.895 1.00 0.76 H new ATOM 0 HB2 GLU A 69 1.564 -4.293 13.585 1.00 0.96 H new ATOM 0 HB3 GLU A 69 0.252 -3.169 13.875 1.00 0.96 H new ATOM 0 HG2 GLU A 69 -1.226 -5.365 14.056 1.00 1.26 H new ATOM 0 HG3 GLU A 69 0.314 -6.159 14.323 1.00 1.26 H new ATOM 1099 N LEU A 70 0.673 -1.933 11.454 1.00 0.74 N ATOM 1100 CA LEU A 70 0.376 -0.587 10.999 1.00 0.82 C ATOM 1101 C LEU A 70 -0.384 -0.613 9.670 1.00 0.78 C ATOM 1102 O LEU A 70 -1.263 0.217 9.455 1.00 0.86 O ATOM 1103 CB LEU A 70 1.693 0.188 10.850 1.00 0.95 C ATOM 1104 CG LEU A 70 2.103 1.140 11.973 1.00 0.94 C ATOM 1105 CD1 LEU A 70 0.928 1.937 12.528 1.00 2.81 C ATOM 1106 CD2 LEU A 70 2.754 0.329 13.071 1.00 1.77 C ATOM 0 H LEU A 70 1.658 -2.101 11.660 1.00 0.74 H new ATOM 0 HA LEU A 70 -0.261 -0.092 11.732 1.00 0.82 H new ATOM 0 HB2 LEU A 70 2.494 -0.540 10.721 1.00 0.95 H new ATOM 0 HB3 LEU A 70 1.636 0.766 9.928 1.00 0.95 H new ATOM 0 HG LEU A 70 2.802 1.871 11.565 1.00 0.94 H new ATOM 0 HD11 LEU A 70 1.278 2.596 13.322 1.00 2.81 H new ATOM 0 HD12 LEU A 70 0.484 2.533 11.731 1.00 2.81 H new ATOM 0 HD13 LEU A 70 0.180 1.252 12.928 1.00 2.81 H new ATOM 0 HD21 LEU A 70 3.054 0.991 13.883 1.00 1.77 H new ATOM 0 HD22 LEU A 70 2.045 -0.409 13.447 1.00 1.77 H new ATOM 0 HD23 LEU A 70 3.632 -0.181 12.675 1.00 1.77 H new ATOM 1118 N SER A 71 -0.133 -1.598 8.802 1.00 0.76 N ATOM 1119 CA SER A 71 -0.955 -1.794 7.612 1.00 0.85 C ATOM 1120 C SER A 71 -2.418 -1.865 7.968 1.00 0.81 C ATOM 1121 O SER A 71 -3.237 -1.247 7.302 1.00 1.00 O ATOM 1122 CB SER A 71 -0.481 -3.024 6.833 1.00 0.96 C ATOM 1123 OG SER A 71 0.738 -3.565 7.286 1.00 1.52 O ATOM 0 H SER A 71 0.630 -2.267 8.903 1.00 0.76 H new ATOM 0 HA SER A 71 -0.837 -0.930 6.957 1.00 0.85 H new ATOM 0 HB2 SER A 71 -1.250 -3.794 6.891 1.00 0.96 H new ATOM 0 HB3 SER A 71 -0.377 -2.755 5.782 1.00 0.96 H new ATOM 0 HG SER A 71 0.972 -4.346 6.741 1.00 1.52 H new ATOM 1129 N LYS A 72 -2.786 -2.565 9.022 1.00 0.68 N ATOM 1130 CA LYS A 72 -4.179 -2.640 9.393 1.00 0.77 C ATOM 1131 C LYS A 72 -4.790 -1.251 9.625 1.00 0.81 C ATOM 1132 O LYS A 72 -5.954 -1.057 9.287 1.00 0.99 O ATOM 1133 CB LYS A 72 -4.285 -3.551 10.613 1.00 0.78 C ATOM 1134 CG LYS A 72 -5.703 -4.105 10.750 1.00 1.09 C ATOM 1135 CD LYS A 72 -6.415 -3.422 11.912 1.00 2.95 C ATOM 1136 CE LYS A 72 -7.800 -4.045 12.060 1.00 3.51 C ATOM 1137 NZ LYS A 72 -8.701 -3.165 12.828 1.00 5.31 N ATOM 0 H LYS A 72 -2.148 -3.082 9.627 1.00 0.68 H new ATOM 0 HA LYS A 72 -4.764 -3.064 8.577 1.00 0.77 H new ATOM 0 HB2 LYS A 72 -3.575 -4.373 10.522 1.00 0.78 H new ATOM 0 HB3 LYS A 72 -4.017 -2.996 11.512 1.00 0.78 H new ATOM 0 HG2 LYS A 72 -6.258 -3.942 9.826 1.00 1.09 H new ATOM 0 HG3 LYS A 72 -5.668 -5.182 10.915 1.00 1.09 H new ATOM 0 HD2 LYS A 72 -5.843 -3.545 12.832 1.00 2.95 H new ATOM 0 HD3 LYS A 72 -6.498 -2.351 11.729 1.00 2.95 H new ATOM 0 HE2 LYS A 72 -8.224 -4.233 11.074 1.00 3.51 H new ATOM 0 HE3 LYS A 72 -7.716 -5.010 12.560 1.00 3.51 H new ATOM 0 HZ1 LYS A 72 -9.635 -3.614 12.913 1.00 5.31 H new ATOM 0 HZ2 LYS A 72 -8.306 -3.006 13.777 1.00 5.31 H new ATOM 0 HZ3 LYS A 72 -8.798 -2.254 12.337 1.00 5.31 H new ATOM 1151 N THR A 73 -4.033 -0.274 10.142 1.00 0.73 N ATOM 1152 CA THR A 73 -4.541 1.091 10.314 1.00 0.80 C ATOM 1153 C THR A 73 -4.440 1.920 9.017 1.00 0.80 C ATOM 1154 O THR A 73 -4.975 3.023 8.933 1.00 0.85 O ATOM 1155 CB THR A 73 -3.863 1.734 11.537 1.00 0.81 C ATOM 1156 OG1 THR A 73 -4.815 2.455 12.288 1.00 1.39 O ATOM 1157 CG2 THR A 73 -2.699 2.672 11.224 1.00 1.41 C ATOM 0 H THR A 73 -3.069 -0.404 10.447 1.00 0.73 H new ATOM 0 HA THR A 73 -5.611 1.060 10.519 1.00 0.80 H new ATOM 0 HB THR A 73 -3.444 0.894 12.091 1.00 0.81 H new ATOM 0 HG1 THR A 73 -4.379 2.861 13.066 1.00 1.39 H new ATOM 0 HG21 THR A 73 -2.293 3.071 12.154 1.00 1.41 H new ATOM 0 HG22 THR A 73 -1.921 2.122 10.694 1.00 1.41 H new ATOM 0 HG23 THR A 73 -3.051 3.493 10.600 1.00 1.41 H new ATOM 1165 N PHE A 74 -3.777 1.388 7.989 1.00 0.82 N ATOM 1166 CA PHE A 74 -3.648 1.979 6.661 1.00 0.78 C ATOM 1167 C PHE A 74 -4.533 1.288 5.629 1.00 0.74 C ATOM 1168 O PHE A 74 -4.644 1.784 4.516 1.00 0.66 O ATOM 1169 CB PHE A 74 -2.188 1.901 6.219 1.00 0.90 C ATOM 1170 CG PHE A 74 -1.190 2.466 7.186 1.00 0.83 C ATOM 1171 CD1 PHE A 74 -1.537 3.513 8.062 1.00 2.07 C ATOM 1172 CD2 PHE A 74 0.100 1.922 7.202 1.00 1.50 C ATOM 1173 CE1 PHE A 74 -0.608 3.965 9.006 1.00 2.06 C ATOM 1174 CE2 PHE A 74 1.036 2.412 8.111 1.00 1.54 C ATOM 1175 CZ PHE A 74 0.665 3.388 9.040 1.00 0.89 C ATOM 0 H PHE A 74 -3.294 0.493 8.066 1.00 0.82 H new ATOM 0 HA PHE A 74 -3.976 3.017 6.725 1.00 0.78 H new ATOM 0 HB2 PHE A 74 -1.938 0.856 6.034 1.00 0.90 H new ATOM 0 HB3 PHE A 74 -2.085 2.426 5.269 1.00 0.90 H new ATOM 0 HD1 PHE A 74 -2.516 3.965 8.005 1.00 2.07 H new ATOM 0 HD2 PHE A 74 0.367 1.131 6.517 1.00 1.50 H new ATOM 0 HE1 PHE A 74 -0.871 4.750 9.700 1.00 2.06 H new ATOM 0 HE2 PHE A 74 2.049 2.037 8.097 1.00 1.54 H new ATOM 0 HZ PHE A 74 1.371 3.701 9.795 1.00 0.89 H new ATOM 1185 N ILE A 75 -5.147 0.142 5.923 1.00 0.85 N ATOM 1186 CA ILE A 75 -6.020 -0.512 4.970 1.00 0.81 C ATOM 1187 C ILE A 75 -7.208 0.414 4.759 1.00 0.79 C ATOM 1188 O ILE A 75 -7.909 0.765 5.705 1.00 0.86 O ATOM 1189 CB ILE A 75 -6.380 -1.929 5.472 1.00 0.91 C ATOM 1190 CG1 ILE A 75 -5.941 -2.972 4.441 1.00 0.99 C ATOM 1191 CG2 ILE A 75 -7.867 -2.179 5.747 1.00 1.04 C ATOM 1192 CD1 ILE A 75 -5.678 -4.327 5.108 1.00 1.25 C ATOM 0 H ILE A 75 -5.051 -0.346 6.814 1.00 0.85 H new ATOM 0 HA ILE A 75 -5.548 -0.677 4.001 1.00 0.81 H new ATOM 0 HB ILE A 75 -5.856 -2.013 6.424 1.00 0.91 H new ATOM 0 HG12 ILE A 75 -6.712 -3.082 3.678 1.00 0.99 H new ATOM 0 HG13 ILE A 75 -5.038 -2.631 3.935 1.00 0.99 H new ATOM 0 HG21 ILE A 75 -8.006 -3.203 6.094 1.00 1.04 H new ATOM 0 HG22 ILE A 75 -8.217 -1.486 6.512 1.00 1.04 H new ATOM 0 HG23 ILE A 75 -8.437 -2.026 4.831 1.00 1.04 H new ATOM 0 HD11 ILE A 75 -5.368 -5.050 4.353 1.00 1.25 H new ATOM 0 HD12 ILE A 75 -4.890 -4.219 5.853 1.00 1.25 H new ATOM 0 HD13 ILE A 75 -6.589 -4.677 5.593 1.00 1.25 H new ATOM 1204 N ILE A 76 -7.418 0.828 3.515 1.00 0.76 N ATOM 1205 CA ILE A 76 -8.571 1.635 3.165 1.00 0.77 C ATOM 1206 C ILE A 76 -9.595 0.792 2.412 1.00 0.82 C ATOM 1207 O ILE A 76 -10.680 1.283 2.124 1.00 0.94 O ATOM 1208 CB ILE A 76 -8.136 2.907 2.415 1.00 0.68 C ATOM 1209 CG1 ILE A 76 -7.393 2.628 1.097 1.00 0.61 C ATOM 1210 CG2 ILE A 76 -7.238 3.743 3.318 1.00 0.68 C ATOM 1211 CD1 ILE A 76 -8.398 2.488 -0.026 1.00 0.74 C ATOM 0 H ILE A 76 -6.800 0.615 2.732 1.00 0.76 H new ATOM 0 HA ILE A 76 -9.069 1.981 4.071 1.00 0.77 H new ATOM 0 HB ILE A 76 -9.052 3.439 2.156 1.00 0.68 H new ATOM 0 HG12 ILE A 76 -6.698 3.439 0.879 1.00 0.61 H new ATOM 0 HG13 ILE A 76 -6.801 1.717 1.186 1.00 0.61 H new ATOM 0 HG21 ILE A 76 -6.928 4.645 2.789 1.00 0.68 H new ATOM 0 HG22 ILE A 76 -7.785 4.021 4.219 1.00 0.68 H new ATOM 0 HG23 ILE A 76 -6.357 3.163 3.593 1.00 0.68 H new ATOM 0 HD11 ILE A 76 -7.874 2.290 -0.961 1.00 0.74 H new ATOM 0 HD12 ILE A 76 -9.075 1.662 0.192 1.00 0.74 H new ATOM 0 HD13 ILE A 76 -8.970 3.411 -0.119 1.00 0.74 H new ATOM 1223 N GLY A 77 -9.280 -0.469 2.095 1.00 0.81 N ATOM 1224 CA GLY A 77 -10.152 -1.344 1.336 1.00 0.88 C ATOM 1225 C GLY A 77 -9.332 -2.514 0.796 1.00 0.80 C ATOM 1226 O GLY A 77 -8.245 -2.808 1.296 1.00 0.77 O ATOM 0 H GLY A 77 -8.399 -0.907 2.366 1.00 0.81 H new ATOM 0 HA2 GLY A 77 -10.961 -1.711 1.968 1.00 0.88 H new ATOM 0 HA3 GLY A 77 -10.613 -0.796 0.514 1.00 0.88 H new ATOM 1230 N GLU A 78 -9.836 -3.185 -0.235 1.00 0.82 N ATOM 1231 CA GLU A 78 -9.135 -4.250 -0.928 1.00 0.81 C ATOM 1232 C GLU A 78 -9.340 -3.966 -2.408 1.00 0.97 C ATOM 1233 O GLU A 78 -10.280 -3.246 -2.739 1.00 1.09 O ATOM 1234 CB GLU A 78 -9.744 -5.604 -0.538 1.00 0.79 C ATOM 1235 CG GLU A 78 -8.776 -6.756 -0.825 1.00 1.76 C ATOM 1236 CD GLU A 78 -9.479 -8.083 -1.138 1.00 2.17 C ATOM 1237 OE1 GLU A 78 -10.452 -8.048 -1.923 1.00 3.24 O ATOM 1238 OE2 GLU A 78 -9.058 -9.115 -0.571 1.00 2.56 O ATOM 0 H GLU A 78 -10.763 -2.996 -0.617 1.00 0.82 H new ATOM 0 HA GLU A 78 -8.075 -4.290 -0.676 1.00 0.81 H new ATOM 0 HB2 GLU A 78 -10.000 -5.598 0.521 1.00 0.79 H new ATOM 0 HB3 GLU A 78 -10.671 -5.760 -1.089 1.00 0.79 H new ATOM 0 HG2 GLU A 78 -8.139 -6.484 -1.667 1.00 1.76 H new ATOM 0 HG3 GLU A 78 -8.123 -6.894 0.037 1.00 1.76 H new ATOM 1245 N LEU A 79 -8.503 -4.503 -3.291 1.00 1.07 N ATOM 1246 CA LEU A 79 -8.735 -4.399 -4.719 1.00 1.24 C ATOM 1247 C LEU A 79 -9.466 -5.630 -5.216 1.00 0.74 C ATOM 1248 O LEU A 79 -9.456 -6.646 -4.537 1.00 0.98 O ATOM 1249 CB LEU A 79 -7.418 -4.222 -5.460 1.00 2.07 C ATOM 1250 CG LEU A 79 -6.598 -5.480 -5.764 1.00 0.75 C ATOM 1251 CD1 LEU A 79 -5.326 -5.022 -6.473 1.00 1.51 C ATOM 1252 CD2 LEU A 79 -6.160 -6.225 -4.500 1.00 1.94 C ATOM 0 H LEU A 79 -7.658 -5.015 -3.037 1.00 1.07 H new ATOM 0 HA LEU A 79 -9.355 -3.523 -4.912 1.00 1.24 H new ATOM 0 HB2 LEU A 79 -7.630 -3.723 -6.406 1.00 2.07 H new ATOM 0 HB3 LEU A 79 -6.793 -3.547 -4.876 1.00 2.07 H new ATOM 0 HG LEU A 79 -7.217 -6.153 -6.357 1.00 0.75 H new ATOM 0 HD11 LEU A 79 -4.709 -5.889 -6.710 1.00 1.51 H new ATOM 0 HD12 LEU A 79 -5.590 -4.502 -7.394 1.00 1.51 H new ATOM 0 HD13 LEU A 79 -4.770 -4.347 -5.822 1.00 1.51 H new ATOM 0 HD21 LEU A 79 -5.583 -7.107 -4.779 1.00 1.94 H new ATOM 0 HD22 LEU A 79 -5.545 -5.568 -3.885 1.00 1.94 H new ATOM 0 HD23 LEU A 79 -7.040 -6.531 -3.935 1.00 1.94 H new ATOM 1264 N HIS A 80 -10.021 -5.560 -6.423 1.00 0.53 N ATOM 1265 CA HIS A 80 -10.717 -6.652 -7.078 1.00 1.00 C ATOM 1266 C HIS A 80 -9.877 -7.921 -7.042 1.00 1.64 C ATOM 1267 O HIS A 80 -8.918 -8.050 -7.806 1.00 1.68 O ATOM 1268 CB HIS A 80 -11.017 -6.297 -8.533 1.00 1.26 C ATOM 1269 CG HIS A 80 -12.264 -5.488 -8.746 1.00 1.40 C ATOM 1270 ND1 HIS A 80 -12.998 -5.496 -9.908 1.00 2.03 N ATOM 1271 CD2 HIS A 80 -12.904 -4.682 -7.843 1.00 1.30 C ATOM 1272 CE1 HIS A 80 -14.070 -4.707 -9.708 1.00 2.08 C ATOM 1273 NE2 HIS A 80 -14.052 -4.190 -8.470 1.00 1.62 N ATOM 0 H HIS A 80 -9.995 -4.710 -6.987 1.00 0.53 H new ATOM 0 HA HIS A 80 -11.652 -6.821 -6.543 1.00 1.00 H new ATOM 0 HB2 HIS A 80 -10.170 -5.744 -8.938 1.00 1.26 H new ATOM 0 HB3 HIS A 80 -11.099 -7.220 -9.107 1.00 1.26 H new ATOM 0 HD2 HIS A 80 -12.582 -4.467 -6.835 1.00 1.30 H new ATOM 0 HE1 HIS A 80 -14.838 -4.516 -10.443 1.00 2.08 H new ATOM 0 HE2 HIS A 80 -14.743 -3.559 -8.064 1.00 1.62 H new