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= -0.228 K(o=-0.065,f=-3.9!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= 0.163 K(o=-0.065,f=-2.2) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 46:sc= 0.737 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.173 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS :FLIP no HE2:sc= -0.579 F(o=-1.1,f=-0.58) USER MOD Single : A 16 ASN : amide:sc= -0.317 K(o=-0.32,f=-3.4!) USER MOD Single : A 17 HIS : no HD1:sc= -0.629 X(o=-0.63,f=-0.17) 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 12:sc= 0.205 USER MOD Single : A 21 THR OG1 : rot 7:sc= -0.043 USER MOD Single : A 26 HIS :FLIP no HD1:sc= -0.981 F(o=-1.5,f=-0.98) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= -0.311 (180deg=-1.04) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 94:sc= -0.204 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0605 K(o=-0.061,f=-1.1) USER MOD Single : A 55 THR OG1 : rot 160:sc= -0.0103 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) 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 -150:sc= -0.58 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= -0.597 K(o=-0.6,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.450 -1.864 0.829 1.00 1.04 N ATOM 66 CA LYS A 5 -14.069 -0.780 -0.057 1.00 0.64 C ATOM 67 C LYS A 5 -13.821 -1.230 -1.481 1.00 0.77 C ATOM 68 O LYS A 5 -14.199 -0.497 -2.382 1.00 1.71 O ATOM 69 CB LYS A 5 -12.885 -0.024 0.526 1.00 0.95 C ATOM 70 CG LYS A 5 -13.262 1.444 0.747 1.00 1.44 C ATOM 71 CD LYS A 5 -14.301 1.622 1.860 1.00 1.98 C ATOM 72 CE LYS A 5 -13.665 2.309 3.073 1.00 3.38 C ATOM 73 NZ LYS A 5 -14.618 3.228 3.729 1.00 4.01 N ATOM 0 HA LYS A 5 -14.916 -0.098 -0.123 1.00 0.64 H new ATOM 0 HB2 LYS A 5 -12.582 -0.477 1.470 1.00 0.95 H new ATOM 0 HB3 LYS A 5 -12.031 -0.092 -0.148 1.00 0.95 H new ATOM 0 HG2 LYS A 5 -12.366 2.012 0.997 1.00 1.44 H new ATOM 0 HG3 LYS A 5 -13.654 1.859 -0.182 1.00 1.44 H new ATOM 0 HD2 LYS A 5 -15.138 2.216 1.494 1.00 1.98 H new ATOM 0 HD3 LYS A 5 -14.702 0.651 2.152 1.00 1.98 H new ATOM 0 HE2 LYS A 5 -13.332 1.556 3.787 1.00 3.38 H new ATOM 0 HE3 LYS A 5 -12.780 2.863 2.758 1.00 3.38 H new ATOM 0 HZ1 LYS A 5 -14.159 3.678 4.547 1.00 4.01 H new ATOM 0 HZ2 LYS A 5 -14.916 3.960 3.053 1.00 4.01 H new ATOM 0 HZ3 LYS A 5 -15.450 2.694 4.050 1.00 4.01 H new ATOM 87 N TYR A 6 -13.246 -2.425 -1.656 1.00 0.73 N ATOM 88 CA TYR A 6 -13.039 -3.100 -2.930 1.00 0.63 C ATOM 89 C TYR A 6 -12.674 -2.145 -4.071 1.00 0.59 C ATOM 90 O TYR A 6 -13.556 -1.646 -4.758 1.00 0.68 O ATOM 91 CB TYR A 6 -14.293 -3.917 -3.261 1.00 0.71 C ATOM 92 CG TYR A 6 -14.606 -5.008 -2.255 1.00 0.96 C ATOM 93 CD1 TYR A 6 -13.887 -6.215 -2.304 1.00 1.60 C ATOM 94 CD2 TYR A 6 -15.601 -4.820 -1.275 1.00 2.50 C ATOM 95 CE1 TYR A 6 -14.130 -7.219 -1.353 1.00 1.70 C ATOM 96 CE2 TYR A 6 -15.850 -5.826 -0.322 1.00 2.92 C ATOM 97 CZ TYR A 6 -15.082 -7.012 -0.333 1.00 1.87 C ATOM 98 OH TYR A 6 -15.216 -7.926 0.666 1.00 2.41 O ATOM 0 H TYR A 6 -12.896 -2.971 -0.868 1.00 0.73 H new ATOM 0 HA TYR A 6 -12.178 -3.760 -2.827 1.00 0.63 H new ATOM 0 HB2 TYR A 6 -15.146 -3.242 -3.326 1.00 0.71 H new ATOM 0 HB3 TYR A 6 -14.169 -4.370 -4.245 1.00 0.71 H new ATOM 0 HD1 TYR A 6 -13.146 -6.370 -3.075 1.00 1.60 H new ATOM 0 HD2 TYR A 6 -16.173 -3.904 -1.255 1.00 2.50 H new ATOM 0 HE1 TYR A 6 -13.587 -8.151 -1.403 1.00 1.70 H new ATOM 0 HE2 TYR A 6 -16.627 -5.691 0.416 1.00 2.92 H new ATOM 0 HH TYR A 6 -14.330 -8.176 1.001 1.00 2.41 H new ATOM 108 N TYR A 7 -11.384 -1.908 -4.330 1.00 0.51 N ATOM 109 CA TYR A 7 -10.962 -1.023 -5.382 1.00 0.48 C ATOM 110 C TYR A 7 -10.360 -1.839 -6.522 1.00 0.59 C ATOM 111 O TYR A 7 -9.822 -2.929 -6.308 1.00 0.67 O ATOM 112 CB TYR A 7 -9.959 -0.059 -4.762 1.00 0.42 C ATOM 113 CG TYR A 7 -10.614 0.973 -3.863 1.00 0.43 C ATOM 114 CD1 TYR A 7 -11.436 1.969 -4.424 1.00 1.50 C ATOM 115 CD2 TYR A 7 -10.423 0.932 -2.470 1.00 1.92 C ATOM 116 CE1 TYR A 7 -12.059 2.926 -3.605 1.00 1.50 C ATOM 117 CE2 TYR A 7 -11.021 1.903 -1.648 1.00 2.00 C ATOM 118 CZ TYR A 7 -11.845 2.905 -2.211 1.00 0.69 C ATOM 119 OH TYR A 7 -12.352 3.904 -1.436 1.00 0.85 O ATOM 0 H TYR A 7 -10.616 -2.331 -3.808 1.00 0.51 H new ATOM 0 HA TYR A 7 -11.791 -0.459 -5.809 1.00 0.48 H new ATOM 0 HB2 TYR A 7 -9.227 -0.625 -4.185 1.00 0.42 H new ATOM 0 HB3 TYR A 7 -9.414 0.451 -5.556 1.00 0.42 H new ATOM 0 HD1 TYR A 7 -11.589 1.998 -5.493 1.00 1.50 H new ATOM 0 HD2 TYR A 7 -9.816 0.154 -2.031 1.00 1.92 H new ATOM 0 HE1 TYR A 7 -12.701 3.677 -4.042 1.00 1.50 H new ATOM 0 HE2 TYR A 7 -10.850 1.884 -0.582 1.00 2.00 H new ATOM 0 HH TYR A 7 -12.118 3.742 -0.498 1.00 0.85 H new ATOM 129 N THR A 8 -10.468 -1.318 -7.742 1.00 0.63 N ATOM 130 CA THR A 8 -9.903 -1.960 -8.913 1.00 0.78 C ATOM 131 C THR A 8 -8.458 -1.513 -9.057 1.00 0.81 C ATOM 132 O THR A 8 -8.018 -0.558 -8.411 1.00 0.98 O ATOM 133 CB THR A 8 -10.691 -1.558 -10.164 1.00 0.92 C ATOM 134 OG1 THR A 8 -10.598 -0.163 -10.335 1.00 1.10 O ATOM 135 CG2 THR A 8 -12.157 -1.965 -10.055 1.00 0.85 C ATOM 0 H THR A 8 -10.950 -0.441 -7.940 1.00 0.63 H new ATOM 0 HA THR A 8 -9.954 -3.043 -8.801 1.00 0.78 H new ATOM 0 HB THR A 8 -10.264 -2.075 -11.023 1.00 0.92 H new ATOM 0 HG1 THR A 8 -11.098 0.103 -11.135 1.00 1.10 H new ATOM 0 HG21 THR A 8 -12.686 -1.665 -10.959 1.00 0.85 H new ATOM 0 HG22 THR A 8 -12.227 -3.046 -9.936 1.00 0.85 H new ATOM 0 HG23 THR A 8 -12.607 -1.475 -9.192 1.00 0.85 H new ATOM 143 N LEU A 9 -7.715 -2.159 -9.957 1.00 0.70 N ATOM 144 CA LEU A 9 -6.334 -1.766 -10.159 1.00 0.70 C ATOM 145 C LEU A 9 -6.289 -0.335 -10.682 1.00 0.63 C ATOM 146 O LEU A 9 -5.422 0.433 -10.286 1.00 0.60 O ATOM 147 CB LEU A 9 -5.584 -2.701 -11.112 1.00 0.81 C ATOM 148 CG LEU A 9 -5.655 -4.188 -10.744 1.00 0.81 C ATOM 149 CD1 LEU A 9 -5.470 -4.437 -9.245 1.00 0.99 C ATOM 150 CD2 LEU A 9 -6.971 -4.808 -11.207 1.00 0.92 C ATOM 0 H LEU A 9 -8.040 -2.932 -10.538 1.00 0.70 H new ATOM 0 HA LEU A 9 -5.829 -1.833 -9.195 1.00 0.70 H new ATOM 0 HB2 LEU A 9 -5.985 -2.571 -12.117 1.00 0.81 H new ATOM 0 HB3 LEU A 9 -4.537 -2.399 -11.145 1.00 0.81 H new ATOM 0 HG LEU A 9 -4.825 -4.667 -11.264 1.00 0.81 H new ATOM 0 HD11 LEU A 9 -5.530 -5.507 -9.044 1.00 0.99 H new ATOM 0 HD12 LEU A 9 -4.495 -4.063 -8.932 1.00 0.99 H new ATOM 0 HD13 LEU A 9 -6.253 -3.919 -8.691 1.00 0.99 H new ATOM 0 HD21 LEU A 9 -6.993 -5.863 -10.932 1.00 0.92 H new ATOM 0 HD22 LEU A 9 -7.804 -4.292 -10.730 1.00 0.92 H new ATOM 0 HD23 LEU A 9 -7.057 -4.713 -12.289 1.00 0.92 H new ATOM 162 N GLU A 10 -7.225 0.031 -11.560 1.00 0.66 N ATOM 163 CA GLU A 10 -7.296 1.373 -12.116 1.00 0.66 C ATOM 164 C GLU A 10 -7.501 2.421 -11.032 1.00 0.57 C ATOM 165 O GLU A 10 -6.883 3.481 -11.108 1.00 0.58 O ATOM 166 CB GLU A 10 -8.410 1.442 -13.170 1.00 0.77 C ATOM 167 CG GLU A 10 -7.801 1.357 -14.573 1.00 1.27 C ATOM 168 CD GLU A 10 -8.745 0.651 -15.541 1.00 1.93 C ATOM 169 OE1 GLU A 10 -8.675 -0.596 -15.573 1.00 3.19 O ATOM 170 OE2 GLU A 10 -9.514 1.366 -16.220 1.00 2.22 O ATOM 0 H GLU A 10 -7.952 -0.598 -11.902 1.00 0.66 H new ATOM 0 HA GLU A 10 -6.343 1.595 -12.595 1.00 0.66 H new ATOM 0 HB2 GLU A 10 -9.117 0.626 -13.020 1.00 0.77 H new ATOM 0 HB3 GLU A 10 -8.969 2.371 -13.062 1.00 0.77 H new ATOM 0 HG2 GLU A 10 -7.583 2.360 -14.939 1.00 1.27 H new ATOM 0 HG3 GLU A 10 -6.853 0.821 -14.529 1.00 1.27 H new ATOM 177 N GLU A 11 -8.302 2.139 -10.002 1.00 0.60 N ATOM 178 CA GLU A 11 -8.441 3.077 -8.909 1.00 0.55 C ATOM 179 C GLU A 11 -7.092 3.238 -8.213 1.00 0.43 C ATOM 180 O GLU A 11 -6.634 4.346 -7.971 1.00 0.40 O ATOM 181 CB GLU A 11 -9.525 2.576 -7.952 1.00 0.66 C ATOM 182 CG GLU A 11 -10.934 2.711 -8.546 1.00 1.64 C ATOM 183 CD GLU A 11 -11.230 4.135 -9.037 1.00 1.65 C ATOM 184 OE1 GLU A 11 -11.218 5.049 -8.188 1.00 1.38 O ATOM 185 OE2 GLU A 11 -11.412 4.308 -10.266 1.00 2.96 O ATOM 0 H GLU A 11 -8.850 1.284 -9.910 1.00 0.60 H new ATOM 0 HA GLU A 11 -8.747 4.057 -9.276 1.00 0.55 H new ATOM 0 HB2 GLU A 11 -9.335 1.531 -7.707 1.00 0.66 H new ATOM 0 HB3 GLU A 11 -9.471 3.137 -7.019 1.00 0.66 H new ATOM 0 HG2 GLU A 11 -11.043 2.014 -9.377 1.00 1.64 H new ATOM 0 HG3 GLU A 11 -11.671 2.429 -7.794 1.00 1.64 H new ATOM 192 N ILE A 12 -6.371 2.150 -7.961 1.00 0.45 N ATOM 193 CA ILE A 12 -5.106 2.282 -7.246 1.00 0.45 C ATOM 194 C ILE A 12 -4.096 3.065 -8.083 1.00 0.41 C ATOM 195 O ILE A 12 -3.337 3.876 -7.564 1.00 0.45 O ATOM 196 CB ILE A 12 -4.549 0.895 -6.936 1.00 0.61 C ATOM 197 CG1 ILE A 12 -5.510 0.122 -6.048 1.00 0.69 C ATOM 198 CG2 ILE A 12 -3.185 0.930 -6.239 1.00 0.71 C ATOM 199 CD1 ILE A 12 -5.523 -1.373 -6.403 1.00 1.39 C ATOM 0 H ILE A 12 -6.627 1.200 -8.229 1.00 0.45 H new ATOM 0 HA ILE A 12 -5.283 2.824 -6.317 1.00 0.45 H new ATOM 0 HB ILE A 12 -4.425 0.406 -7.902 1.00 0.61 H new ATOM 0 HG12 ILE A 12 -5.223 0.247 -5.004 1.00 0.69 H new ATOM 0 HG13 ILE A 12 -6.515 0.531 -6.154 1.00 0.69 H new ATOM 0 HG21 ILE A 12 -2.848 -0.089 -6.048 1.00 0.71 H new ATOM 0 HG22 ILE A 12 -2.463 1.438 -6.878 1.00 0.71 H new ATOM 0 HG23 ILE A 12 -3.273 1.466 -5.294 1.00 0.71 H new ATOM 0 HD11 ILE A 12 -6.221 -1.896 -5.749 1.00 1.39 H new ATOM 0 HD12 ILE A 12 -5.834 -1.498 -7.440 1.00 1.39 H new ATOM 0 HD13 ILE A 12 -4.523 -1.787 -6.272 1.00 1.39 H new ATOM 211 N LYS A 13 -4.082 2.850 -9.397 1.00 0.41 N ATOM 212 CA LYS A 13 -3.203 3.587 -10.293 1.00 0.45 C ATOM 213 C LYS A 13 -3.674 5.033 -10.441 1.00 0.50 C ATOM 214 O LYS A 13 -2.866 5.893 -10.783 1.00 0.94 O ATOM 215 CB LYS A 13 -3.161 2.877 -11.650 1.00 0.57 C ATOM 216 CG LYS A 13 -2.268 1.626 -11.597 1.00 0.98 C ATOM 217 CD LYS A 13 -2.906 0.445 -12.334 1.00 0.92 C ATOM 218 CE LYS A 13 -1.854 -0.553 -12.817 1.00 1.62 C ATOM 219 NZ LYS A 13 -2.480 -1.618 -13.630 1.00 2.08 N ATOM 0 H LYS A 13 -4.676 2.165 -9.865 1.00 0.41 H new ATOM 0 HA LYS A 13 -2.196 3.614 -9.875 1.00 0.45 H new ATOM 0 HB2 LYS A 13 -4.171 2.594 -11.946 1.00 0.57 H new ATOM 0 HB3 LYS A 13 -2.786 3.562 -12.410 1.00 0.57 H new ATOM 0 HG2 LYS A 13 -1.298 1.852 -12.041 1.00 0.98 H new ATOM 0 HG3 LYS A 13 -2.087 1.352 -10.558 1.00 0.98 H new ATOM 0 HD2 LYS A 13 -3.610 -0.060 -11.672 1.00 0.92 H new ATOM 0 HD3 LYS A 13 -3.477 0.813 -13.186 1.00 0.92 H new ATOM 0 HE2 LYS A 13 -1.098 -0.035 -13.407 1.00 1.62 H new ATOM 0 HE3 LYS A 13 -1.344 -0.994 -11.961 1.00 1.62 H new ATOM 0 HZ1 LYS A 13 -1.749 -2.286 -13.949 1.00 2.08 H new ATOM 0 HZ2 LYS A 13 -3.185 -2.124 -13.056 1.00 2.08 H new ATOM 0 HZ3 LYS A 13 -2.946 -1.194 -14.457 1.00 2.08 H new ATOM 233 N LYS A 14 -4.941 5.332 -10.141 1.00 0.53 N ATOM 234 CA LYS A 14 -5.421 6.709 -10.067 1.00 0.57 C ATOM 235 C LYS A 14 -4.874 7.412 -8.827 1.00 0.57 C ATOM 236 O LYS A 14 -5.052 8.624 -8.708 1.00 0.82 O ATOM 237 CB LYS A 14 -6.961 6.748 -10.046 1.00 0.65 C ATOM 238 CG LYS A 14 -7.595 6.971 -11.420 1.00 1.30 C ATOM 239 CD LYS A 14 -9.124 6.937 -11.260 1.00 1.92 C ATOM 240 CE LYS A 14 -9.807 6.288 -12.465 1.00 3.34 C ATOM 241 NZ LYS A 14 -9.929 7.217 -13.608 1.00 3.64 N ATOM 0 H LYS A 14 -5.655 4.631 -9.945 1.00 0.53 H new ATOM 0 HA LYS A 14 -5.063 7.232 -10.954 1.00 0.57 H new ATOM 0 HB2 LYS A 14 -7.333 5.810 -9.633 1.00 0.65 H new ATOM 0 HB3 LYS A 14 -7.285 7.543 -9.374 1.00 0.65 H new ATOM 0 HG2 LYS A 14 -7.278 7.929 -11.833 1.00 1.30 H new ATOM 0 HG3 LYS A 14 -7.269 6.199 -12.118 1.00 1.30 H new ATOM 0 HD2 LYS A 14 -9.383 6.386 -10.356 1.00 1.92 H new ATOM 0 HD3 LYS A 14 -9.499 7.953 -11.133 1.00 1.92 H new ATOM 0 HE2 LYS A 14 -9.239 5.410 -12.772 1.00 3.34 H new ATOM 0 HE3 LYS A 14 -10.798 5.941 -12.174 1.00 3.34 H new ATOM 0 HZ1 LYS A 14 -10.398 6.733 -14.400 1.00 3.64 H new ATOM 0 HZ2 LYS A 14 -10.493 8.044 -13.325 1.00 3.64 H new ATOM 0 HZ3 LYS A 14 -8.982 7.529 -13.904 1.00 3.64 H new ATOM 255 N HIS A 15 -4.222 6.705 -7.898 1.00 0.54 N ATOM 256 CA HIS A 15 -3.710 7.317 -6.689 1.00 0.65 C ATOM 257 C HIS A 15 -2.330 6.768 -6.337 1.00 1.14 C ATOM 258 O HIS A 15 -2.154 5.729 -5.705 1.00 2.74 O ATOM 259 CB HIS A 15 -4.666 7.125 -5.527 1.00 0.91 C ATOM 260 CG HIS A 15 -6.131 7.048 -5.851 1.00 1.06 C ATOM 261 ND1 HIS A 15 -6.928 5.948 -5.694 1.00 1.95 N flip ATOM 262 CD2 HIS A 15 -6.901 8.070 -6.360 1.00 0.77 C flip ATOM 263 CE1 HIS A 15 -8.222 6.320 -6.070 1.00 1.99 C flip ATOM 264 NE2 HIS A 15 -8.155 7.597 -6.476 1.00 1.18 N flip ATOM 0 H HIS A 15 -4.041 5.704 -7.970 1.00 0.54 H new ATOM 0 HA HIS A 15 -3.616 8.386 -6.880 1.00 0.65 H new ATOM 0 HB2 HIS A 15 -4.386 6.209 -5.007 1.00 0.91 H new ATOM 0 HB3 HIS A 15 -4.517 7.947 -4.827 1.00 0.91 H new ATOM 0 HD1 HIS A 15 -6.634 5.029 -5.364 1.00 1.95 H new ATOM 0 HD2 HIS A 15 -6.562 9.063 -6.617 1.00 0.77 H new ATOM 0 HE1 HIS A 15 -9.105 5.699 -6.040 1.00 1.99 H new ATOM 272 N ASN A 16 -1.318 7.500 -6.765 1.00 0.72 N ATOM 273 CA ASN A 16 0.071 7.109 -6.592 1.00 0.89 C ATOM 274 C ASN A 16 0.979 8.300 -6.293 1.00 1.29 C ATOM 275 O ASN A 16 2.199 8.193 -6.370 1.00 2.16 O ATOM 276 CB ASN A 16 0.545 6.335 -7.826 1.00 0.89 C ATOM 277 CG ASN A 16 0.369 7.128 -9.114 1.00 1.20 C ATOM 278 OD1 ASN A 16 0.351 8.356 -9.113 1.00 2.35 O ATOM 279 ND2 ASN A 16 0.169 6.436 -10.227 1.00 1.86 N ATOM 0 H ASN A 16 -1.437 8.391 -7.247 1.00 0.72 H new ATOM 0 HA ASN A 16 0.133 6.458 -5.720 1.00 0.89 H new ATOM 0 HB2 ASN A 16 1.596 6.073 -7.705 1.00 0.89 H new ATOM 0 HB3 ASN A 16 -0.010 5.400 -7.900 1.00 0.89 H new ATOM 0 HD21 ASN A 16 -0.004 6.923 -11.106 1.00 1.86 H new ATOM 0 HD22 ASN A 16 0.188 5.416 -10.204 1.00 1.86 H new ATOM 286 N HIS A 17 0.390 9.441 -5.947 1.00 0.94 N ATOM 287 CA HIS A 17 1.100 10.696 -5.794 1.00 1.36 C ATOM 288 C HIS A 17 0.941 11.157 -4.350 1.00 1.23 C ATOM 289 O HIS A 17 0.240 10.514 -3.564 1.00 2.25 O ATOM 290 CB HIS A 17 0.560 11.703 -6.820 1.00 1.78 C ATOM 291 CG HIS A 17 -0.936 11.878 -6.765 1.00 1.43 C ATOM 292 ND1 HIS A 17 -1.610 12.889 -6.116 1.00 2.66 N ATOM 293 CD2 HIS A 17 -1.871 11.047 -7.328 1.00 1.40 C ATOM 294 CE1 HIS A 17 -2.924 12.663 -6.291 1.00 3.45 C ATOM 295 NE2 HIS A 17 -3.131 11.549 -7.005 1.00 2.44 N ATOM 0 H HIS A 17 -0.611 9.515 -5.763 1.00 0.94 H new ATOM 0 HA HIS A 17 2.167 10.591 -5.990 1.00 1.36 H new ATOM 0 HB2 HIS A 17 1.037 12.669 -6.654 1.00 1.78 H new ATOM 0 HB3 HIS A 17 0.843 11.376 -7.821 1.00 1.78 H new ATOM 0 HD2 HIS A 17 -1.668 10.164 -7.915 1.00 1.40 H new ATOM 0 HE1 HIS A 17 -3.709 13.297 -5.906 1.00 3.45 H new ATOM 0 HE2 HIS A 17 -4.033 11.147 -7.262 1.00 2.44 H new ATOM 303 N SER A 18 1.613 12.252 -3.993 1.00 1.21 N ATOM 304 CA SER A 18 1.657 12.789 -2.640 1.00 1.10 C ATOM 305 C SER A 18 0.298 13.384 -2.255 1.00 0.99 C ATOM 306 O SER A 18 0.129 14.601 -2.280 1.00 2.16 O ATOM 307 CB SER A 18 2.784 13.828 -2.574 1.00 1.57 C ATOM 308 OG SER A 18 3.141 14.111 -1.242 1.00 2.43 O ATOM 0 H SER A 18 2.156 12.802 -4.659 1.00 1.21 H new ATOM 0 HA SER A 18 1.864 11.998 -1.919 1.00 1.10 H new ATOM 0 HB2 SER A 18 3.655 13.458 -3.115 1.00 1.57 H new ATOM 0 HB3 SER A 18 2.466 14.745 -3.070 1.00 1.57 H new ATOM 0 HG SER A 18 3.862 14.775 -1.231 1.00 2.43 H new ATOM 314 N LYS A 19 -0.674 12.521 -1.944 1.00 0.93 N ATOM 315 CA LYS A 19 -2.048 12.858 -1.554 1.00 0.95 C ATOM 316 C LYS A 19 -2.856 11.595 -1.258 1.00 0.91 C ATOM 317 O LYS A 19 -3.708 11.619 -0.380 1.00 1.40 O ATOM 318 CB LYS A 19 -2.751 13.648 -2.672 1.00 1.60 C ATOM 319 CG LYS A 19 -4.218 13.964 -2.336 1.00 2.57 C ATOM 320 CD LYS A 19 -4.627 15.357 -2.830 1.00 3.21 C ATOM 321 CE LYS A 19 -4.454 15.501 -4.345 1.00 4.75 C ATOM 322 NZ LYS A 19 -4.676 16.896 -4.786 1.00 5.59 N ATOM 0 H LYS A 19 -0.515 11.513 -1.958 1.00 0.93 H new ATOM 0 HA LYS A 19 -1.992 13.470 -0.654 1.00 0.95 H new ATOM 0 HB2 LYS A 19 -2.213 14.580 -2.848 1.00 1.60 H new ATOM 0 HB3 LYS A 19 -2.709 13.076 -3.599 1.00 1.60 H new ATOM 0 HG2 LYS A 19 -4.865 13.213 -2.789 1.00 2.57 H new ATOM 0 HG3 LYS A 19 -4.365 13.903 -1.258 1.00 2.57 H new ATOM 0 HD2 LYS A 19 -5.667 15.545 -2.564 1.00 3.21 H new ATOM 0 HD3 LYS A 19 -4.027 16.112 -2.323 1.00 3.21 H new ATOM 0 HE2 LYS A 19 -3.451 15.184 -4.629 1.00 4.75 H new ATOM 0 HE3 LYS A 19 -5.154 14.841 -4.857 1.00 4.75 H new ATOM 0 HZ1 LYS A 19 -4.551 16.958 -5.817 1.00 5.59 H new ATOM 0 HZ2 LYS A 19 -5.642 17.190 -4.536 1.00 5.59 H new ATOM 0 HZ3 LYS A 19 -3.991 17.522 -4.316 1.00 5.59 H new ATOM 336 N SER A 20 -2.586 10.523 -2.000 1.00 0.72 N ATOM 337 CA SER A 20 -3.236 9.232 -1.910 1.00 0.71 C ATOM 338 C SER A 20 -2.235 8.218 -2.457 1.00 0.77 C ATOM 339 O SER A 20 -2.520 7.510 -3.413 1.00 1.45 O ATOM 340 CB SER A 20 -4.530 9.237 -2.723 1.00 0.85 C ATOM 341 OG SER A 20 -5.547 9.983 -2.092 1.00 1.40 O ATOM 0 H SER A 20 -1.864 10.541 -2.720 1.00 0.72 H new ATOM 0 HA SER A 20 -3.513 8.984 -0.885 1.00 0.71 H new ATOM 0 HB2 SER A 20 -4.336 9.653 -3.712 1.00 0.85 H new ATOM 0 HB3 SER A 20 -4.870 8.212 -2.870 1.00 0.85 H new ATOM 0 HG SER A 20 -5.162 10.506 -1.358 1.00 1.40 H new ATOM 347 N THR A 21 -1.023 8.199 -1.901 1.00 0.55 N ATOM 348 CA THR A 21 -0.039 7.143 -2.055 1.00 0.43 C ATOM 349 C THR A 21 -0.640 5.811 -1.629 1.00 0.37 C ATOM 350 O THR A 21 -0.446 5.353 -0.505 1.00 0.45 O ATOM 351 CB THR A 21 1.185 7.508 -1.209 1.00 0.40 C ATOM 352 OG1 THR A 21 1.704 8.724 -1.710 1.00 0.58 O ATOM 353 CG2 THR A 21 2.271 6.437 -1.192 1.00 0.36 C ATOM 0 H THR A 21 -0.692 8.957 -1.305 1.00 0.55 H new ATOM 0 HA THR A 21 0.265 7.042 -3.097 1.00 0.43 H new ATOM 0 HB THR A 21 0.861 7.601 -0.173 1.00 0.40 H new ATOM 0 HG1 THR A 21 1.095 9.085 -2.388 1.00 0.58 H new ATOM 0 HG21 THR A 21 3.102 6.772 -0.572 1.00 0.36 H new ATOM 0 HG22 THR A 21 1.863 5.512 -0.784 1.00 0.36 H new ATOM 0 HG23 THR A 21 2.624 6.261 -2.208 1.00 0.36 H new ATOM 361 N TRP A 22 -1.382 5.190 -2.538 1.00 0.32 N ATOM 362 CA TRP A 22 -1.822 3.830 -2.359 1.00 0.33 C ATOM 363 C TRP A 22 -0.771 2.901 -2.906 1.00 0.35 C ATOM 364 O TRP A 22 0.204 3.347 -3.504 1.00 0.38 O ATOM 365 CB TRP A 22 -3.131 3.625 -3.100 1.00 0.36 C ATOM 366 CG TRP A 22 -4.311 4.197 -2.409 1.00 0.31 C ATOM 367 CD1 TRP A 22 -4.315 5.095 -1.401 1.00 0.34 C ATOM 368 CD2 TRP A 22 -5.693 3.880 -2.672 1.00 0.37 C ATOM 369 NE1 TRP A 22 -5.615 5.342 -1.012 1.00 0.35 N ATOM 370 CE2 TRP A 22 -6.511 4.645 -1.796 1.00 0.42 C ATOM 371 CE3 TRP A 22 -6.316 3.019 -3.590 1.00 0.46 C ATOM 372 CZ2 TRP A 22 -7.908 4.582 -1.860 1.00 0.58 C ATOM 373 CZ3 TRP A 22 -7.710 2.974 -3.692 1.00 0.59 C ATOM 374 CH2 TRP A 22 -8.500 3.770 -2.843 1.00 0.66 C ATOM 0 H TRP A 22 -1.689 5.619 -3.411 1.00 0.32 H new ATOM 0 HA TRP A 22 -1.975 3.622 -1.300 1.00 0.33 H new ATOM 0 HB2 TRP A 22 -3.050 4.073 -4.090 1.00 0.36 H new ATOM 0 HB3 TRP A 22 -3.291 2.557 -3.246 1.00 0.36 H new ATOM 0 HD1 TRP A 22 -3.437 5.549 -0.967 1.00 0.34 H new ATOM 0 HE1 TRP A 22 -5.880 5.960 -0.245 1.00 0.35 H new ATOM 0 HE3 TRP A 22 -5.713 2.385 -4.223 1.00 0.46 H new ATOM 0 HZ2 TRP A 22 -8.518 5.145 -1.169 1.00 0.58 H new ATOM 0 HZ3 TRP A 22 -8.179 2.330 -4.421 1.00 0.59 H new ATOM 0 HH2 TRP A 22 -9.575 3.757 -2.948 1.00 0.66 H new ATOM 385 N LEU A 23 -0.991 1.607 -2.723 1.00 0.36 N ATOM 386 CA LEU A 23 -0.178 0.543 -3.264 1.00 0.39 C ATOM 387 C LEU A 23 -0.902 -0.775 -3.013 1.00 0.43 C ATOM 388 O LEU A 23 -1.972 -0.803 -2.400 1.00 0.55 O ATOM 389 CB LEU A 23 1.241 0.618 -2.678 1.00 0.40 C ATOM 390 CG LEU A 23 1.322 0.804 -1.153 1.00 0.44 C ATOM 391 CD1 LEU A 23 1.106 -0.501 -0.411 1.00 0.49 C ATOM 392 CD2 LEU A 23 2.718 1.325 -0.798 1.00 0.52 C ATOM 0 H LEU A 23 -1.775 1.262 -2.169 1.00 0.36 H new ATOM 0 HA LEU A 23 -0.044 0.635 -4.342 1.00 0.39 H new ATOM 0 HB2 LEU A 23 1.773 -0.296 -2.943 1.00 0.40 H new ATOM 0 HB3 LEU A 23 1.769 1.444 -3.155 1.00 0.40 H new ATOM 0 HG LEU A 23 0.540 1.504 -0.858 1.00 0.44 H new ATOM 0 HD11 LEU A 23 1.171 -0.324 0.663 1.00 0.49 H new ATOM 0 HD12 LEU A 23 0.121 -0.899 -0.654 1.00 0.49 H new ATOM 0 HD13 LEU A 23 1.870 -1.219 -0.708 1.00 0.49 H new ATOM 0 HD21 LEU A 23 2.792 1.462 0.281 1.00 0.52 H new ATOM 0 HD22 LEU A 23 3.469 0.605 -1.124 1.00 0.52 H new ATOM 0 HD23 LEU A 23 2.888 2.279 -1.298 1.00 0.52 H new ATOM 404 N ILE A 24 -0.320 -1.868 -3.489 1.00 0.40 N ATOM 405 CA ILE A 24 -0.904 -3.192 -3.455 1.00 0.46 C ATOM 406 C ILE A 24 0.100 -4.046 -2.690 1.00 0.46 C ATOM 407 O ILE A 24 1.181 -4.356 -3.204 1.00 0.48 O ATOM 408 CB ILE A 24 -1.072 -3.721 -4.891 1.00 0.54 C ATOM 409 CG1 ILE A 24 -2.074 -2.858 -5.658 1.00 0.52 C ATOM 410 CG2 ILE A 24 -1.507 -5.196 -4.905 1.00 0.70 C ATOM 411 CD1 ILE A 24 -2.049 -3.132 -7.165 1.00 1.90 C ATOM 0 H ILE A 24 0.603 -1.851 -3.923 1.00 0.40 H new ATOM 0 HA ILE A 24 -1.888 -3.203 -2.986 1.00 0.46 H new ATOM 0 HB ILE A 24 -0.102 -3.661 -5.385 1.00 0.54 H new ATOM 0 HG12 ILE A 24 -3.077 -3.044 -5.275 1.00 0.52 H new ATOM 0 HG13 ILE A 24 -1.854 -1.805 -5.479 1.00 0.52 H new ATOM 0 HG21 ILE A 24 -1.615 -5.534 -5.936 1.00 0.70 H new ATOM 0 HG22 ILE A 24 -0.754 -5.802 -4.402 1.00 0.70 H new ATOM 0 HG23 ILE A 24 -2.461 -5.299 -4.387 1.00 0.70 H new ATOM 0 HD11 ILE A 24 -2.779 -2.494 -7.663 1.00 1.90 H new ATOM 0 HD12 ILE A 24 -1.054 -2.920 -7.557 1.00 1.90 H new ATOM 0 HD13 ILE A 24 -2.296 -4.178 -7.349 1.00 1.90 H new ATOM 423 N LEU A 25 -0.242 -4.399 -1.456 1.00 0.55 N ATOM 424 CA LEU A 25 0.535 -5.305 -0.643 1.00 0.58 C ATOM 425 C LEU A 25 -0.291 -6.562 -0.460 1.00 0.74 C ATOM 426 O LEU A 25 -1.265 -6.543 0.275 1.00 1.26 O ATOM 427 CB LEU A 25 0.903 -4.629 0.688 1.00 0.59 C ATOM 428 CG LEU A 25 2.162 -3.788 0.497 1.00 0.49 C ATOM 429 CD1 LEU A 25 2.339 -2.757 1.603 1.00 0.58 C ATOM 430 CD2 LEU A 25 3.363 -4.711 0.509 1.00 0.65 C ATOM 0 H LEU A 25 -1.082 -4.054 -0.992 1.00 0.55 H new ATOM 0 HA LEU A 25 1.480 -5.571 -1.117 1.00 0.58 H new ATOM 0 HB2 LEU A 25 0.080 -4.000 1.029 1.00 0.59 H new ATOM 0 HB3 LEU A 25 1.069 -5.383 1.458 1.00 0.59 H new ATOM 0 HG LEU A 25 2.069 -3.256 -0.450 1.00 0.49 H new ATOM 0 HD11 LEU A 25 3.248 -2.183 1.423 1.00 0.58 H new ATOM 0 HD12 LEU A 25 1.482 -2.084 1.614 1.00 0.58 H new ATOM 0 HD13 LEU A 25 2.414 -3.264 2.565 1.00 0.58 H new ATOM 0 HD21 LEU A 25 4.273 -4.126 0.374 1.00 0.65 H new ATOM 0 HD22 LEU A 25 3.408 -5.237 1.463 1.00 0.65 H new ATOM 0 HD23 LEU A 25 3.273 -5.435 -0.301 1.00 0.65 H new ATOM 442 N HIS A 26 0.081 -7.655 -1.122 1.00 0.61 N ATOM 443 CA HIS A 26 -0.566 -8.951 -0.963 1.00 0.68 C ATOM 444 C HIS A 26 -2.057 -8.896 -1.319 1.00 0.71 C ATOM 445 O HIS A 26 -2.910 -9.020 -0.443 1.00 1.24 O ATOM 446 CB HIS A 26 -0.356 -9.496 0.463 1.00 0.78 C ATOM 447 CG HIS A 26 1.079 -9.633 0.911 1.00 1.31 C ATOM 448 ND1 HIS A 26 1.979 -8.619 1.115 1.00 1.87 N flip ATOM 449 CD2 HIS A 26 1.688 -10.808 1.291 1.00 1.85 C flip ATOM 450 CE1 HIS A 26 3.152 -9.184 1.616 1.00 2.49 C flip ATOM 451 NE2 HIS A 26 2.933 -10.504 1.699 1.00 2.46 N flip ATOM 0 H HIS A 26 0.850 -7.664 -1.792 1.00 0.61 H new ATOM 0 HA HIS A 26 -0.095 -9.638 -1.666 1.00 0.68 H new ATOM 0 HB2 HIS A 26 -0.874 -8.839 1.162 1.00 0.78 H new ATOM 0 HB3 HIS A 26 -0.833 -10.474 0.531 1.00 0.78 H new ATOM 0 HD2 HIS A 26 1.247 -11.793 1.266 1.00 1.85 H new ATOM 0 HE1 HIS A 26 4.058 -8.661 1.884 1.00 2.49 H new ATOM 0 HE2 HIS A 26 3.618 -11.185 2.027 1.00 2.46 H new ATOM 459 N HIS A 27 -2.371 -8.826 -2.618 1.00 0.67 N ATOM 460 CA HIS A 27 -3.712 -8.689 -3.193 1.00 0.74 C ATOM 461 C HIS A 27 -4.687 -7.848 -2.360 1.00 0.71 C ATOM 462 O HIS A 27 -5.890 -8.109 -2.311 1.00 0.88 O ATOM 463 CB HIS A 27 -4.304 -10.090 -3.423 1.00 0.84 C ATOM 464 CG HIS A 27 -3.326 -11.069 -4.017 1.00 2.17 C ATOM 465 ND1 HIS A 27 -2.622 -10.913 -5.191 1.00 3.93 N ATOM 466 CD2 HIS A 27 -2.917 -12.239 -3.436 1.00 2.75 C ATOM 467 CE1 HIS A 27 -1.803 -11.974 -5.306 1.00 4.75 C ATOM 468 NE2 HIS A 27 -1.948 -12.806 -4.263 1.00 3.99 N ATOM 0 H HIS A 27 -1.650 -8.866 -3.339 1.00 0.67 H new ATOM 0 HA HIS A 27 -3.586 -8.146 -4.130 1.00 0.74 H new ATOM 0 HB2 HIS A 27 -4.666 -10.483 -2.473 1.00 0.84 H new ATOM 0 HB3 HIS A 27 -5.167 -10.006 -4.083 1.00 0.84 H new ATOM 0 HD2 HIS A 27 -3.279 -12.649 -2.505 1.00 2.75 H new ATOM 0 HE1 HIS A 27 -1.120 -12.135 -6.127 1.00 4.75 H new ATOM 0 HE2 HIS A 27 -1.448 -13.681 -4.106 1.00 3.99 H new ATOM 476 N LYS A 28 -4.178 -6.792 -1.730 1.00 0.61 N ATOM 477 CA LYS A 28 -4.944 -5.923 -0.864 1.00 0.55 C ATOM 478 C LYS A 28 -4.444 -4.507 -1.079 1.00 0.47 C ATOM 479 O LYS A 28 -3.298 -4.315 -1.486 1.00 0.55 O ATOM 480 CB LYS A 28 -4.711 -6.351 0.580 1.00 0.68 C ATOM 481 CG LYS A 28 -5.458 -7.632 0.966 1.00 1.18 C ATOM 482 CD LYS A 28 -5.018 -8.110 2.357 1.00 1.16 C ATOM 483 CE LYS A 28 -6.187 -7.945 3.330 1.00 1.38 C ATOM 484 NZ LYS A 28 -5.750 -7.931 4.743 1.00 2.64 N ATOM 0 H LYS A 28 -3.199 -6.517 -1.814 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.011 -5.978 -1.082 1.00 0.55 H new ATOM 0 HB2 LYS A 28 -3.643 -6.501 0.738 1.00 0.68 H new ATOM 0 HB3 LYS A 28 -5.022 -5.545 1.244 1.00 0.68 H new ATOM 0 HG2 LYS A 28 -6.533 -7.450 0.960 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -5.263 -8.411 0.228 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -4.706 -9.154 2.316 1.00 1.16 H new ATOM 0 HD3 LYS A 28 -4.158 -7.534 2.699 1.00 1.16 H new ATOM 0 HE2 LYS A 28 -6.713 -7.017 3.107 1.00 1.38 H new ATOM 0 HE3 LYS A 28 -6.897 -8.758 3.181 1.00 1.38 H new ATOM 0 HZ1 LYS A 28 -6.448 -7.416 5.317 1.00 2.64 H new ATOM 0 HZ2 LYS A 28 -5.669 -8.908 5.091 1.00 2.64 H new ATOM 0 HZ3 LYS A 28 -4.826 -7.460 4.816 1.00 2.64 H new ATOM 498 N VAL A 29 -5.294 -3.523 -0.801 1.00 0.42 N ATOM 499 CA VAL A 29 -5.043 -2.147 -1.110 1.00 0.38 C ATOM 500 C VAL A 29 -4.703 -1.446 0.186 1.00 0.41 C ATOM 501 O VAL A 29 -5.451 -1.543 1.160 1.00 0.54 O ATOM 502 CB VAL A 29 -6.313 -1.519 -1.678 1.00 0.32 C ATOM 503 CG1 VAL A 29 -5.928 -0.606 -2.800 1.00 1.42 C ATOM 504 CG2 VAL A 29 -7.362 -2.495 -2.207 1.00 1.31 C ATOM 0 H VAL A 29 -6.193 -3.679 -0.344 1.00 0.42 H new ATOM 0 HA VAL A 29 -4.234 -2.058 -1.835 1.00 0.38 H new ATOM 0 HB VAL A 29 -6.781 -1.007 -0.837 1.00 0.32 H new ATOM 0 HG11 VAL A 29 -6.823 -0.147 -3.219 1.00 1.42 H new ATOM 0 HG12 VAL A 29 -5.264 0.172 -2.424 1.00 1.42 H new ATOM 0 HG13 VAL A 29 -5.416 -1.177 -3.575 1.00 1.42 H new ATOM 0 HG21 VAL A 29 -8.219 -1.938 -2.585 1.00 1.31 H new ATOM 0 HG22 VAL A 29 -6.932 -3.090 -3.013 1.00 1.31 H new ATOM 0 HG23 VAL A 29 -7.684 -3.154 -1.401 1.00 1.31 H new ATOM 514 N TYR A 30 -3.602 -0.715 0.193 1.00 0.39 N ATOM 515 CA TYR A 30 -3.112 -0.053 1.362 1.00 0.41 C ATOM 516 C TYR A 30 -2.862 1.398 1.001 1.00 0.43 C ATOM 517 O TYR A 30 -2.469 1.691 -0.128 1.00 0.61 O ATOM 518 CB TYR A 30 -1.838 -0.783 1.745 1.00 0.47 C ATOM 519 CG TYR A 30 -2.049 -2.089 2.473 1.00 0.46 C ATOM 520 CD1 TYR A 30 -2.186 -3.293 1.764 1.00 1.86 C ATOM 521 CD2 TYR A 30 -2.079 -2.105 3.874 1.00 1.63 C ATOM 522 CE1 TYR A 30 -2.247 -4.512 2.459 1.00 1.85 C ATOM 523 CE2 TYR A 30 -2.192 -3.321 4.566 1.00 1.68 C ATOM 524 CZ TYR A 30 -2.228 -4.538 3.866 1.00 0.59 C ATOM 525 OH TYR A 30 -2.263 -5.724 4.537 1.00 0.71 O ATOM 0 H TYR A 30 -3.023 -0.570 -0.634 1.00 0.39 H new ATOM 0 HA TYR A 30 -3.805 -0.067 2.203 1.00 0.41 H new ATOM 0 HB2 TYR A 30 -1.261 -0.977 0.840 1.00 0.47 H new ATOM 0 HB3 TYR A 30 -1.235 -0.127 2.373 1.00 0.47 H new ATOM 0 HD1 TYR A 30 -2.244 -3.282 0.686 1.00 1.86 H new ATOM 0 HD2 TYR A 30 -2.015 -1.178 4.424 1.00 1.63 H new ATOM 0 HE1 TYR A 30 -2.309 -5.439 1.908 1.00 1.85 H new ATOM 0 HE2 TYR A 30 -2.252 -3.321 5.644 1.00 1.68 H new ATOM 0 HH TYR A 30 -2.242 -5.555 5.502 1.00 0.71 H new ATOM 535 N ASP A 31 -3.064 2.290 1.969 1.00 0.35 N ATOM 536 CA ASP A 31 -2.878 3.717 1.824 1.00 0.34 C ATOM 537 C ASP A 31 -1.855 4.146 2.850 1.00 0.37 C ATOM 538 O ASP A 31 -2.087 4.026 4.053 1.00 0.53 O ATOM 539 CB ASP A 31 -4.189 4.460 2.057 1.00 0.40 C ATOM 540 CG ASP A 31 -4.063 5.925 1.652 1.00 0.52 C ATOM 541 OD1 ASP A 31 -2.919 6.365 1.391 1.00 1.83 O ATOM 542 OD2 ASP A 31 -5.118 6.577 1.507 1.00 1.67 O ATOM 0 H ASP A 31 -3.372 2.022 2.904 1.00 0.35 H new ATOM 0 HA ASP A 31 -2.541 3.950 0.814 1.00 0.34 H new ATOM 0 HB2 ASP A 31 -4.987 3.987 1.484 1.00 0.40 H new ATOM 0 HB3 ASP A 31 -4.469 4.392 3.108 1.00 0.40 H new ATOM 547 N LEU A 32 -0.697 4.590 2.376 1.00 0.34 N ATOM 548 CA LEU A 32 0.385 4.987 3.250 1.00 0.41 C ATOM 549 C LEU A 32 0.563 6.490 3.213 1.00 0.30 C ATOM 550 O LEU A 32 1.551 6.987 3.726 1.00 0.40 O ATOM 551 CB LEU A 32 1.688 4.261 2.922 1.00 0.62 C ATOM 552 CG LEU A 32 1.549 2.840 2.360 1.00 0.52 C ATOM 553 CD1 LEU A 32 2.918 2.190 2.512 1.00 0.49 C ATOM 554 CD2 LEU A 32 0.474 1.982 3.032 1.00 0.63 C ATOM 0 H LEU A 32 -0.489 4.682 1.382 1.00 0.34 H new ATOM 0 HA LEU A 32 0.117 4.695 4.265 1.00 0.41 H new ATOM 0 HB2 LEU A 32 2.243 4.862 2.201 1.00 0.62 H new ATOM 0 HB3 LEU A 32 2.291 4.213 3.829 1.00 0.62 H new ATOM 0 HG LEU A 32 1.220 2.910 1.323 1.00 0.52 H new ATOM 0 HD11 LEU A 32 2.882 1.171 2.127 1.00 0.49 H new ATOM 0 HD12 LEU A 32 3.657 2.763 1.952 1.00 0.49 H new ATOM 0 HD13 LEU A 32 3.196 2.170 3.566 1.00 0.49 H new ATOM 0 HD21 LEU A 32 0.452 0.997 2.567 1.00 0.63 H new ATOM 0 HD22 LEU A 32 0.702 1.877 4.093 1.00 0.63 H new ATOM 0 HD23 LEU A 32 -0.499 2.460 2.916 1.00 0.63 H new ATOM 566 N THR A 33 -0.381 7.229 2.640 1.00 0.29 N ATOM 567 CA THR A 33 -0.343 8.670 2.549 1.00 0.24 C ATOM 568 C THR A 33 -0.092 9.298 3.909 1.00 0.28 C ATOM 569 O THR A 33 0.870 10.038 4.087 1.00 0.42 O ATOM 570 CB THR A 33 -1.701 9.090 1.987 1.00 0.36 C ATOM 571 OG1 THR A 33 -1.712 8.752 0.635 1.00 1.12 O ATOM 572 CG2 THR A 33 -2.054 10.552 2.174 1.00 0.69 C ATOM 0 H THR A 33 -1.215 6.822 2.216 1.00 0.29 H new ATOM 0 HA THR A 33 0.471 9.006 1.907 1.00 0.24 H new ATOM 0 HB THR A 33 -2.467 8.561 2.554 1.00 0.36 H new ATOM 0 HG1 THR A 33 -2.115 7.866 0.523 1.00 1.12 H new ATOM 0 HG21 THR A 33 -3.035 10.748 1.741 1.00 0.69 H new ATOM 0 HG22 THR A 33 -2.073 10.789 3.238 1.00 0.69 H new ATOM 0 HG23 THR A 33 -1.308 11.173 1.677 1.00 0.69 H new ATOM 580 N LYS A 34 -0.932 8.986 4.899 1.00 0.35 N ATOM 581 CA LYS A 34 -0.775 9.594 6.213 1.00 0.44 C ATOM 582 C LYS A 34 0.412 8.988 6.964 1.00 0.39 C ATOM 583 O LYS A 34 0.738 9.431 8.057 1.00 0.49 O ATOM 584 CB LYS A 34 -2.092 9.490 7.001 1.00 0.59 C ATOM 585 CG LYS A 34 -2.213 10.622 8.032 1.00 1.12 C ATOM 586 CD LYS A 34 -2.046 10.150 9.477 1.00 1.13 C ATOM 587 CE LYS A 34 -1.873 11.389 10.358 1.00 1.80 C ATOM 588 NZ LYS A 34 -2.148 11.091 11.774 1.00 2.33 N ATOM 0 H LYS A 34 -1.709 8.331 4.816 1.00 0.35 H new ATOM 0 HA LYS A 34 -0.549 10.653 6.092 1.00 0.44 H new ATOM 0 HB2 LYS A 34 -2.935 9.531 6.312 1.00 0.59 H new ATOM 0 HB3 LYS A 34 -2.141 8.526 7.508 1.00 0.59 H new ATOM 0 HG2 LYS A 34 -1.461 11.381 7.817 1.00 1.12 H new ATOM 0 HG3 LYS A 34 -3.187 11.099 7.924 1.00 1.12 H new ATOM 0 HD2 LYS A 34 -2.916 9.575 9.794 1.00 1.13 H new ATOM 0 HD3 LYS A 34 -1.180 9.494 9.567 1.00 1.13 H new ATOM 0 HE2 LYS A 34 -0.856 11.769 10.257 1.00 1.80 H new ATOM 0 HE3 LYS A 34 -2.544 12.177 10.015 1.00 1.80 H new ATOM 0 HZ1 LYS A 34 -2.021 11.953 12.341 1.00 2.33 H new ATOM 0 HZ2 LYS A 34 -3.126 10.752 11.874 1.00 2.33 H new ATOM 0 HZ3 LYS A 34 -1.491 10.357 12.108 1.00 2.33 H new ATOM 602 N PHE A 35 1.058 7.980 6.379 1.00 0.28 N ATOM 603 CA PHE A 35 2.187 7.265 6.933 1.00 0.27 C ATOM 604 C PHE A 35 3.484 7.631 6.221 1.00 0.25 C ATOM 605 O PHE A 35 4.552 7.231 6.659 1.00 0.29 O ATOM 606 CB PHE A 35 1.913 5.779 6.783 1.00 0.29 C ATOM 607 CG PHE A 35 2.929 4.885 7.458 1.00 0.28 C ATOM 608 CD1 PHE A 35 3.195 4.999 8.836 1.00 2.08 C ATOM 609 CD2 PHE A 35 3.608 3.921 6.697 1.00 2.07 C ATOM 610 CE1 PHE A 35 4.135 4.146 9.444 1.00 2.10 C ATOM 611 CE2 PHE A 35 4.507 3.042 7.311 1.00 2.06 C ATOM 612 CZ PHE A 35 4.795 3.163 8.682 1.00 0.33 C ATOM 0 H PHE A 35 0.788 7.629 5.460 1.00 0.28 H new ATOM 0 HA PHE A 35 2.309 7.535 7.982 1.00 0.27 H new ATOM 0 HB2 PHE A 35 0.927 5.561 7.192 1.00 0.29 H new ATOM 0 HB3 PHE A 35 1.879 5.533 5.722 1.00 0.29 H new ATOM 0 HD1 PHE A 35 2.678 5.741 9.426 1.00 2.08 H new ATOM 0 HD2 PHE A 35 3.436 3.857 5.633 1.00 2.07 H new ATOM 0 HE1 PHE A 35 4.351 4.246 10.498 1.00 2.10 H new ATOM 0 HE2 PHE A 35 4.982 2.266 6.729 1.00 2.06 H new ATOM 0 HZ PHE A 35 5.517 2.507 9.147 1.00 0.33 H new ATOM 622 N LEU A 36 3.413 8.398 5.137 1.00 0.28 N ATOM 623 CA LEU A 36 4.576 8.884 4.400 1.00 0.40 C ATOM 624 C LEU A 36 5.566 9.532 5.340 1.00 0.47 C ATOM 625 O LEU A 36 6.647 8.998 5.573 1.00 0.53 O ATOM 626 CB LEU A 36 4.109 9.841 3.281 1.00 0.43 C ATOM 627 CG LEU A 36 3.537 9.187 2.019 1.00 0.53 C ATOM 628 CD1 LEU A 36 2.972 10.276 1.105 1.00 1.23 C ATOM 629 CD2 LEU A 36 4.586 8.411 1.237 1.00 0.74 C ATOM 0 H LEU A 36 2.526 8.706 4.738 1.00 0.28 H new ATOM 0 HA LEU A 36 5.094 8.048 3.930 1.00 0.40 H new ATOM 0 HB2 LEU A 36 3.351 10.506 3.695 1.00 0.43 H new ATOM 0 HB3 LEU A 36 4.955 10.464 2.990 1.00 0.43 H new ATOM 0 HG LEU A 36 2.765 8.487 2.339 1.00 0.53 H new ATOM 0 HD11 LEU A 36 2.563 9.819 0.204 1.00 1.23 H new ATOM 0 HD12 LEU A 36 2.183 10.817 1.628 1.00 1.23 H new ATOM 0 HD13 LEU A 36 3.767 10.969 0.831 1.00 1.23 H new ATOM 0 HD21 LEU A 36 4.127 7.968 0.353 1.00 0.74 H new ATOM 0 HD22 LEU A 36 5.385 9.086 0.931 1.00 0.74 H new ATOM 0 HD23 LEU A 36 4.998 7.622 1.866 1.00 0.74 H new ATOM 641 N GLU A 37 5.179 10.638 5.951 1.00 0.60 N ATOM 642 CA GLU A 37 6.046 11.323 6.894 1.00 0.72 C ATOM 643 C GLU A 37 5.920 10.701 8.298 1.00 0.75 C ATOM 644 O GLU A 37 6.231 11.345 9.295 1.00 1.11 O ATOM 645 CB GLU A 37 5.729 12.821 6.820 1.00 0.82 C ATOM 646 CG GLU A 37 6.154 13.368 5.447 1.00 1.20 C ATOM 647 CD GLU A 37 5.639 14.790 5.225 1.00 1.80 C ATOM 648 OE1 GLU A 37 6.247 15.723 5.797 1.00 2.42 O ATOM 649 OE2 GLU A 37 4.619 14.924 4.511 1.00 3.02 O ATOM 0 H GLU A 37 4.271 11.081 5.811 1.00 0.60 H new ATOM 0 HA GLU A 37 7.099 11.202 6.640 1.00 0.72 H new ATOM 0 HB2 GLU A 37 4.663 12.986 6.975 1.00 0.82 H new ATOM 0 HB3 GLU A 37 6.253 13.354 7.614 1.00 0.82 H new ATOM 0 HG2 GLU A 37 7.241 13.358 5.371 1.00 1.20 H new ATOM 0 HG3 GLU A 37 5.774 12.716 4.661 1.00 1.20 H new ATOM 656 N GLU A 38 5.465 9.444 8.390 1.00 0.54 N ATOM 657 CA GLU A 38 5.293 8.697 9.633 1.00 0.60 C ATOM 658 C GLU A 38 5.924 7.281 9.561 1.00 0.58 C ATOM 659 O GLU A 38 5.864 6.558 10.555 1.00 0.76 O ATOM 660 CB GLU A 38 3.790 8.666 10.018 1.00 0.78 C ATOM 661 CG GLU A 38 3.400 9.636 11.151 1.00 1.15 C ATOM 662 CD GLU A 38 2.092 9.236 11.868 1.00 1.41 C ATOM 663 OE1 GLU A 38 2.165 8.283 12.675 1.00 2.01 O ATOM 664 OE2 GLU A 38 1.036 9.888 11.650 1.00 2.46 O ATOM 0 H GLU A 38 5.198 8.904 7.567 1.00 0.54 H new ATOM 0 HA GLU A 38 5.836 9.211 10.426 1.00 0.60 H new ATOM 0 HB2 GLU A 38 3.197 8.902 9.135 1.00 0.78 H new ATOM 0 HB3 GLU A 38 3.526 7.652 10.318 1.00 0.78 H new ATOM 0 HG2 GLU A 38 4.209 9.677 11.880 1.00 1.15 H new ATOM 0 HG3 GLU A 38 3.290 10.640 10.740 1.00 1.15 H new ATOM 671 N HIS A 39 6.552 6.867 8.442 1.00 0.48 N ATOM 672 CA HIS A 39 7.175 5.546 8.290 1.00 0.50 C ATOM 673 C HIS A 39 8.608 5.591 8.798 1.00 0.51 C ATOM 674 O HIS A 39 9.386 6.426 8.339 1.00 0.71 O ATOM 675 CB HIS A 39 7.137 5.060 6.829 1.00 0.55 C ATOM 676 CG HIS A 39 7.863 3.759 6.474 1.00 0.41 C ATOM 677 ND1 HIS A 39 8.782 3.659 5.469 1.00 0.56 N ATOM 678 CD2 HIS A 39 7.619 2.467 6.879 1.00 0.41 C ATOM 679 CE1 HIS A 39 9.072 2.382 5.236 1.00 0.59 C ATOM 680 NE2 HIS A 39 8.358 1.606 6.053 1.00 0.37 N ATOM 0 H HIS A 39 6.639 7.452 7.611 1.00 0.48 H new ATOM 0 HA HIS A 39 6.602 4.833 8.884 1.00 0.50 H new ATOM 0 HB2 HIS A 39 6.091 4.944 6.545 1.00 0.55 H new ATOM 0 HB3 HIS A 39 7.551 5.852 6.205 1.00 0.55 H new ATOM 0 HD1 HIS A 39 9.188 4.450 4.969 1.00 0.56 H new ATOM 0 HD2 HIS A 39 6.972 2.168 7.690 1.00 0.41 H new ATOM 0 HE1 HIS A 39 9.777 2.028 4.499 1.00 0.59 H new ATOM 688 N PRO A 40 8.985 4.686 9.713 1.00 0.65 N ATOM 689 CA PRO A 40 10.356 4.556 10.153 1.00 0.59 C ATOM 690 C PRO A 40 11.179 3.945 9.020 1.00 1.05 C ATOM 691 O PRO A 40 11.174 2.737 8.804 1.00 2.06 O ATOM 692 CB PRO A 40 10.306 3.690 11.411 1.00 0.86 C ATOM 693 CG PRO A 40 9.047 2.846 11.233 1.00 1.28 C ATOM 694 CD PRO A 40 8.142 3.674 10.324 1.00 1.14 C ATOM 0 HA PRO A 40 10.835 5.505 10.394 1.00 0.59 H new ATOM 0 HB2 PRO A 40 11.195 3.066 11.501 1.00 0.86 H new ATOM 0 HB3 PRO A 40 10.253 4.300 12.313 1.00 0.86 H new ATOM 0 HG2 PRO A 40 9.279 1.880 10.785 1.00 1.28 H new ATOM 0 HG3 PRO A 40 8.567 2.646 12.191 1.00 1.28 H new ATOM 0 HD2 PRO A 40 7.677 3.046 9.564 1.00 1.14 H new ATOM 0 HD3 PRO A 40 7.335 4.134 10.895 1.00 1.14 H new ATOM 702 N GLY A 41 11.862 4.802 8.264 1.00 0.63 N ATOM 703 CA GLY A 41 12.755 4.388 7.201 1.00 1.03 C ATOM 704 C GLY A 41 12.787 5.458 6.125 1.00 0.61 C ATOM 705 O GLY A 41 13.738 6.231 6.051 1.00 0.90 O ATOM 0 H GLY A 41 11.805 5.814 8.379 1.00 0.63 H new ATOM 0 HA2 GLY A 41 13.757 4.224 7.596 1.00 1.03 H new ATOM 0 HA3 GLY A 41 12.420 3.441 6.778 1.00 1.03 H new ATOM 709 N GLY A 42 11.749 5.514 5.291 1.00 0.51 N ATOM 710 CA GLY A 42 11.661 6.515 4.244 1.00 0.85 C ATOM 711 C GLY A 42 10.215 6.797 3.857 1.00 0.64 C ATOM 712 O GLY A 42 9.301 6.082 4.215 1.00 0.96 O ATOM 0 H GLY A 42 10.957 4.872 5.326 1.00 0.51 H new ATOM 0 HA2 GLY A 42 12.134 7.437 4.581 1.00 0.85 H new ATOM 0 HA3 GLY A 42 12.213 6.175 3.368 1.00 0.85 H new ATOM 716 N GLU A 43 10.003 7.811 3.047 1.00 0.70 N ATOM 717 CA GLU A 43 8.707 8.086 2.436 1.00 0.48 C ATOM 718 C GLU A 43 8.756 7.879 0.927 1.00 0.48 C ATOM 719 O GLU A 43 7.747 7.572 0.296 1.00 0.51 O ATOM 720 CB GLU A 43 8.305 9.525 2.751 1.00 0.58 C ATOM 721 CG GLU A 43 9.259 10.544 2.115 1.00 1.03 C ATOM 722 CD GLU A 43 8.766 11.969 2.313 1.00 2.02 C ATOM 723 OE1 GLU A 43 9.142 12.558 3.347 1.00 3.09 O ATOM 724 OE2 GLU A 43 8.057 12.443 1.391 1.00 2.99 O ATOM 0 H GLU A 43 10.729 8.479 2.787 1.00 0.70 H new ATOM 0 HA GLU A 43 7.971 7.394 2.845 1.00 0.48 H new ATOM 0 HB2 GLU A 43 7.292 9.705 2.392 1.00 0.58 H new ATOM 0 HB3 GLU A 43 8.290 9.668 3.831 1.00 0.58 H new ATOM 0 HG2 GLU A 43 10.251 10.437 2.553 1.00 1.03 H new ATOM 0 HG3 GLU A 43 9.357 10.337 1.049 1.00 1.03 H new ATOM 731 N GLU A 44 9.934 8.062 0.329 1.00 0.54 N ATOM 732 CA GLU A 44 10.018 8.068 -1.127 1.00 0.58 C ATOM 733 C GLU A 44 9.810 6.665 -1.644 1.00 0.53 C ATOM 734 O GLU A 44 9.117 6.473 -2.641 1.00 0.54 O ATOM 735 CB GLU A 44 11.332 8.672 -1.616 1.00 0.71 C ATOM 736 CG GLU A 44 12.549 7.736 -1.608 1.00 2.20 C ATOM 737 CD GLU A 44 12.681 6.939 -2.910 1.00 2.59 C ATOM 738 OE1 GLU A 44 13.064 7.570 -3.919 1.00 2.68 O ATOM 739 OE2 GLU A 44 12.400 5.723 -2.869 1.00 4.05 O ATOM 0 H GLU A 44 10.819 8.204 0.816 1.00 0.54 H new ATOM 0 HA GLU A 44 9.229 8.706 -1.525 1.00 0.58 H new ATOM 0 HB2 GLU A 44 11.185 9.035 -2.633 1.00 0.71 H new ATOM 0 HB3 GLU A 44 11.562 9.540 -0.998 1.00 0.71 H new ATOM 0 HG2 GLU A 44 13.454 8.323 -1.451 1.00 2.20 H new ATOM 0 HG3 GLU A 44 12.467 7.045 -0.769 1.00 2.20 H new ATOM 746 N VAL A 45 10.303 5.688 -0.876 1.00 0.53 N ATOM 747 CA VAL A 45 10.065 4.296 -1.198 1.00 0.53 C ATOM 748 C VAL A 45 8.568 4.029 -1.333 1.00 0.49 C ATOM 749 O VAL A 45 8.141 3.192 -2.128 1.00 0.51 O ATOM 750 CB VAL A 45 10.696 3.411 -0.116 1.00 0.59 C ATOM 751 CG1 VAL A 45 12.226 3.415 -0.239 1.00 1.07 C ATOM 752 CG2 VAL A 45 10.253 3.771 1.316 1.00 1.05 C ATOM 0 H VAL A 45 10.863 5.843 -0.037 1.00 0.53 H new ATOM 0 HA VAL A 45 10.527 4.057 -2.156 1.00 0.53 H new ATOM 0 HB VAL A 45 10.326 2.401 -0.294 1.00 0.59 H new ATOM 0 HG11 VAL A 45 12.655 2.781 0.537 1.00 1.07 H new ATOM 0 HG12 VAL A 45 12.513 3.033 -1.219 1.00 1.07 H new ATOM 0 HG13 VAL A 45 12.598 4.433 -0.123 1.00 1.07 H new ATOM 0 HG21 VAL A 45 10.740 3.103 2.026 1.00 1.05 H new ATOM 0 HG22 VAL A 45 10.534 4.801 1.536 1.00 1.05 H new ATOM 0 HG23 VAL A 45 9.172 3.664 1.400 1.00 1.05 H new ATOM 762 N LEU A 46 7.751 4.787 -0.596 1.00 0.51 N ATOM 763 CA LEU A 46 6.320 4.469 -0.601 1.00 0.48 C ATOM 764 C LEU A 46 5.686 4.966 -1.903 1.00 0.43 C ATOM 765 O LEU A 46 4.679 4.421 -2.349 1.00 0.47 O ATOM 766 CB LEU A 46 5.624 5.050 0.635 1.00 0.52 C ATOM 767 CG LEU A 46 6.294 4.747 1.987 1.00 0.52 C ATOM 768 CD1 LEU A 46 5.349 5.116 3.140 1.00 0.78 C ATOM 769 CD2 LEU A 46 6.794 3.310 2.192 1.00 0.56 C ATOM 0 H LEU A 46 8.032 5.580 -0.020 1.00 0.51 H new ATOM 0 HA LEU A 46 6.193 3.387 -0.553 1.00 0.48 H new ATOM 0 HB2 LEU A 46 5.560 6.132 0.517 1.00 0.52 H new ATOM 0 HB3 LEU A 46 4.602 4.671 0.665 1.00 0.52 H new ATOM 0 HG LEU A 46 7.192 5.365 1.980 1.00 0.52 H new ATOM 0 HD11 LEU A 46 5.833 4.897 4.092 1.00 0.78 H new ATOM 0 HD12 LEU A 46 5.111 6.179 3.090 1.00 0.78 H new ATOM 0 HD13 LEU A 46 4.431 4.534 3.058 1.00 0.78 H new ATOM 0 HD21 LEU A 46 7.246 3.219 3.180 1.00 0.56 H new ATOM 0 HD22 LEU A 46 5.956 2.618 2.112 1.00 0.56 H new ATOM 0 HD23 LEU A 46 7.536 3.071 1.430 1.00 0.56 H new ATOM 781 N ARG A 47 6.298 5.966 -2.546 1.00 0.40 N ATOM 782 CA ARG A 47 5.918 6.443 -3.866 1.00 0.38 C ATOM 783 C ARG A 47 6.564 5.644 -4.993 1.00 0.40 C ATOM 784 O ARG A 47 5.962 5.535 -6.055 1.00 0.42 O ATOM 785 CB ARG A 47 6.260 7.928 -4.011 1.00 0.44 C ATOM 786 CG ARG A 47 5.076 8.805 -3.585 1.00 1.25 C ATOM 787 CD ARG A 47 5.249 10.253 -4.067 1.00 1.47 C ATOM 788 NE ARG A 47 5.947 11.100 -3.083 1.00 3.15 N ATOM 789 CZ ARG A 47 7.270 11.227 -2.909 1.00 4.11 C ATOM 790 NH1 ARG A 47 8.123 10.556 -3.688 1.00 3.78 N ATOM 791 NH2 ARG A 47 7.739 12.029 -1.951 1.00 6.02 N ATOM 0 H ARG A 47 7.088 6.473 -2.148 1.00 0.40 H new ATOM 0 HA ARG A 47 4.841 6.303 -3.954 1.00 0.38 H new ATOM 0 HB2 ARG A 47 7.132 8.166 -3.402 1.00 0.44 H new ATOM 0 HB3 ARG A 47 6.525 8.145 -5.046 1.00 0.44 H new ATOM 0 HG2 ARG A 47 4.152 8.393 -3.990 1.00 1.25 H new ATOM 0 HG3 ARG A 47 4.982 8.790 -2.499 1.00 1.25 H new ATOM 0 HD2 ARG A 47 5.807 10.256 -5.003 1.00 1.47 H new ATOM 0 HD3 ARG A 47 4.269 10.681 -4.278 1.00 1.47 H new ATOM 0 HE ARG A 47 5.355 11.653 -2.463 1.00 3.15 H new ATOM 0 HH11 ARG A 47 7.769 9.942 -4.421 1.00 3.78 H new ATOM 0 HH12 ARG A 47 9.128 10.658 -3.549 1.00 3.78 H new ATOM 0 HH21 ARG A 47 7.091 12.543 -1.354 1.00 6.02 H new ATOM 0 HH22 ARG A 47 8.745 12.128 -1.816 1.00 6.02 H new ATOM 805 N GLU A 48 7.739 5.050 -4.793 1.00 0.46 N ATOM 806 CA GLU A 48 8.411 4.281 -5.845 1.00 0.51 C ATOM 807 C GLU A 48 7.610 3.030 -6.213 1.00 0.50 C ATOM 808 O GLU A 48 7.778 2.475 -7.294 1.00 0.61 O ATOM 809 CB GLU A 48 9.831 3.909 -5.381 1.00 0.58 C ATOM 810 CG GLU A 48 10.923 4.706 -6.116 1.00 0.64 C ATOM 811 CD GLU A 48 11.635 3.880 -7.192 1.00 0.87 C ATOM 812 OE1 GLU A 48 12.136 2.784 -6.848 1.00 1.63 O ATOM 813 OE2 GLU A 48 11.679 4.357 -8.349 1.00 2.16 O ATOM 0 H GLU A 48 8.249 5.085 -3.910 1.00 0.46 H new ATOM 0 HA GLU A 48 8.479 4.897 -6.742 1.00 0.51 H new ATOM 0 HB2 GLU A 48 9.917 4.086 -4.309 1.00 0.58 H new ATOM 0 HB3 GLU A 48 9.994 2.843 -5.542 1.00 0.58 H new ATOM 0 HG2 GLU A 48 10.476 5.587 -6.577 1.00 0.64 H new ATOM 0 HG3 GLU A 48 11.656 5.062 -5.392 1.00 0.64 H new ATOM 820 N GLN A 49 6.708 2.605 -5.329 1.00 0.44 N ATOM 821 CA GLN A 49 5.832 1.461 -5.538 1.00 0.44 C ATOM 822 C GLN A 49 4.359 1.867 -5.488 1.00 0.42 C ATOM 823 O GLN A 49 3.464 1.023 -5.496 1.00 0.43 O ATOM 824 CB GLN A 49 6.139 0.456 -4.439 1.00 0.47 C ATOM 825 CG GLN A 49 7.576 -0.058 -4.537 1.00 0.49 C ATOM 826 CD GLN A 49 7.800 -0.893 -5.795 1.00 0.79 C ATOM 827 OE1 GLN A 49 6.873 -1.489 -6.323 1.00 1.55 O ATOM 828 NE2 GLN A 49 9.026 -0.972 -6.293 1.00 0.94 N ATOM 0 H GLN A 49 6.566 3.060 -4.427 1.00 0.44 H new ATOM 0 HA GLN A 49 6.008 1.033 -6.525 1.00 0.44 H new ATOM 0 HB2 GLN A 49 5.983 0.921 -3.465 1.00 0.47 H new ATOM 0 HB3 GLN A 49 5.446 -0.382 -4.507 1.00 0.47 H new ATOM 0 HG2 GLN A 49 8.264 0.787 -4.536 1.00 0.49 H new ATOM 0 HG3 GLN A 49 7.807 -0.659 -3.657 1.00 0.49 H new ATOM 0 HE21 GLN A 49 9.792 -0.470 -5.844 1.00 0.94 H new ATOM 0 HE22 GLN A 49 9.203 -1.535 -7.125 1.00 0.94 H new ATOM 837 N ALA A 50 4.097 3.166 -5.387 1.00 0.42 N ATOM 838 CA ALA A 50 2.742 3.664 -5.278 1.00 0.42 C ATOM 839 C ALA A 50 1.929 3.330 -6.526 1.00 0.49 C ATOM 840 O ALA A 50 2.440 3.356 -7.644 1.00 0.61 O ATOM 841 CB ALA A 50 2.748 5.165 -5.028 1.00 0.52 C ATOM 0 H ALA A 50 4.814 3.892 -5.379 1.00 0.42 H new ATOM 0 HA ALA A 50 2.268 3.171 -4.430 1.00 0.42 H new ATOM 0 HB1 ALA A 50 1.722 5.525 -4.948 1.00 0.52 H new ATOM 0 HB2 ALA A 50 3.280 5.377 -4.101 1.00 0.52 H new ATOM 0 HB3 ALA A 50 3.246 5.670 -5.856 1.00 0.52 H new ATOM 847 N GLY A 51 0.640 3.031 -6.344 1.00 0.49 N ATOM 848 CA GLY A 51 -0.227 2.563 -7.413 1.00 0.62 C ATOM 849 C GLY A 51 0.288 1.249 -8.013 1.00 0.57 C ATOM 850 O GLY A 51 -0.110 0.894 -9.120 1.00 0.61 O ATOM 0 H GLY A 51 0.171 3.110 -5.441 1.00 0.49 H new ATOM 0 HA2 GLY A 51 -1.237 2.419 -7.028 1.00 0.62 H new ATOM 0 HA3 GLY A 51 -0.288 3.322 -8.193 1.00 0.62 H new ATOM 854 N GLY A 52 1.185 0.540 -7.319 1.00 0.53 N ATOM 855 CA GLY A 52 1.902 -0.608 -7.832 1.00 0.51 C ATOM 856 C GLY A 52 2.080 -1.637 -6.724 1.00 0.47 C ATOM 857 O GLY A 52 1.552 -1.484 -5.622 1.00 0.46 O ATOM 0 H GLY A 52 1.432 0.765 -6.355 1.00 0.53 H new ATOM 0 HA2 GLY A 52 1.355 -1.048 -8.666 1.00 0.51 H new ATOM 0 HA3 GLY A 52 2.875 -0.300 -8.216 1.00 0.51 H new ATOM 861 N ASP A 53 2.775 -2.724 -7.035 1.00 0.51 N ATOM 862 CA ASP A 53 2.940 -3.880 -6.189 1.00 0.48 C ATOM 863 C ASP A 53 4.128 -3.645 -5.266 1.00 0.44 C ATOM 864 O ASP A 53 5.247 -4.079 -5.520 1.00 0.59 O ATOM 865 CB ASP A 53 3.056 -5.164 -7.036 1.00 0.54 C ATOM 866 CG ASP A 53 3.147 -4.961 -8.552 1.00 2.30 C ATOM 867 OD1 ASP A 53 4.122 -4.315 -8.995 1.00 3.71 O ATOM 868 OD2 ASP A 53 2.178 -5.353 -9.238 1.00 3.29 O ATOM 0 H ASP A 53 3.258 -2.819 -7.928 1.00 0.51 H new ATOM 0 HA ASP A 53 2.061 -4.027 -5.561 1.00 0.48 H new ATOM 0 HB2 ASP A 53 3.939 -5.713 -6.709 1.00 0.54 H new ATOM 0 HB3 ASP A 53 2.192 -5.794 -6.825 1.00 0.54 H new ATOM 873 N ALA A 54 3.878 -3.005 -4.122 1.00 0.51 N ATOM 874 CA ALA A 54 4.940 -2.779 -3.160 1.00 0.53 C ATOM 875 C ALA A 54 5.317 -4.090 -2.496 1.00 0.51 C ATOM 876 O ALA A 54 6.265 -4.116 -1.723 1.00 0.51 O ATOM 877 CB ALA A 54 4.509 -1.752 -2.106 1.00 0.54 C ATOM 0 H ALA A 54 2.964 -2.643 -3.849 1.00 0.51 H new ATOM 0 HA ALA A 54 5.809 -2.381 -3.685 1.00 0.53 H new ATOM 0 HB1 ALA A 54 5.321 -1.598 -1.395 1.00 0.54 H new ATOM 0 HB2 ALA A 54 4.270 -0.807 -2.595 1.00 0.54 H new ATOM 0 HB3 ALA A 54 3.629 -2.120 -1.578 1.00 0.54 H new ATOM 883 N THR A 55 4.580 -5.169 -2.759 1.00 0.56 N ATOM 884 CA THR A 55 4.784 -6.441 -2.134 1.00 0.64 C ATOM 885 C THR A 55 6.217 -6.915 -2.252 1.00 0.68 C ATOM 886 O THR A 55 6.760 -7.336 -1.242 1.00 0.70 O ATOM 887 CB THR A 55 3.801 -7.448 -2.732 1.00 0.80 C ATOM 888 OG1 THR A 55 2.478 -6.944 -2.726 1.00 1.25 O ATOM 889 CG2 THR A 55 3.824 -8.690 -1.865 1.00 0.86 C ATOM 0 H THR A 55 3.812 -5.165 -3.430 1.00 0.56 H new ATOM 0 HA THR A 55 4.594 -6.343 -1.065 1.00 0.64 H new ATOM 0 HB THR A 55 4.095 -7.655 -3.761 1.00 0.80 H new ATOM 0 HG1 THR A 55 1.937 -7.436 -3.378 1.00 1.25 H new ATOM 0 HG21 THR A 55 3.131 -9.428 -2.268 1.00 0.86 H new ATOM 0 HG22 THR A 55 4.831 -9.107 -1.853 1.00 0.86 H new ATOM 0 HG23 THR A 55 3.527 -8.430 -0.849 1.00 0.86 H new ATOM 897 N GLU A 56 6.850 -6.815 -3.422 1.00 0.73 N ATOM 898 CA GLU A 56 8.227 -7.280 -3.543 1.00 0.74 C ATOM 899 C GLU A 56 9.161 -6.452 -2.660 1.00 0.78 C ATOM 900 O GLU A 56 10.142 -6.977 -2.160 1.00 0.99 O ATOM 901 CB GLU A 56 8.684 -7.210 -5.006 1.00 0.77 C ATOM 902 CG GLU A 56 8.050 -8.330 -5.837 1.00 1.47 C ATOM 903 CD GLU A 56 8.408 -8.206 -7.320 1.00 2.12 C ATOM 904 OE1 GLU A 56 9.506 -8.666 -7.700 1.00 2.75 O ATOM 905 OE2 GLU A 56 7.561 -7.665 -8.065 1.00 3.22 O ATOM 0 H GLU A 56 6.444 -6.428 -4.274 1.00 0.73 H new ATOM 0 HA GLU A 56 8.268 -8.316 -3.208 1.00 0.74 H new ATOM 0 HB2 GLU A 56 8.414 -6.242 -5.429 1.00 0.77 H new ATOM 0 HB3 GLU A 56 9.770 -7.287 -5.055 1.00 0.77 H new ATOM 0 HG2 GLU A 56 8.385 -9.297 -5.461 1.00 1.47 H new ATOM 0 HG3 GLU A 56 6.967 -8.301 -5.720 1.00 1.47 H new ATOM 912 N ASN A 57 8.853 -5.181 -2.392 1.00 0.72 N ATOM 913 CA ASN A 57 9.656 -4.378 -1.473 1.00 0.74 C ATOM 914 C ASN A 57 9.433 -4.832 -0.033 1.00 0.66 C ATOM 915 O ASN A 57 10.377 -5.053 0.728 1.00 0.79 O ATOM 916 CB ASN A 57 9.280 -2.893 -1.600 1.00 0.77 C ATOM 917 CG ASN A 57 10.399 -2.094 -2.242 1.00 1.06 C ATOM 918 OD1 ASN A 57 11.302 -1.623 -1.564 1.00 2.32 O ATOM 919 ND2 ASN A 57 10.365 -1.916 -3.555 1.00 1.69 N ATOM 0 H ASN A 57 8.057 -4.689 -2.797 1.00 0.72 H new ATOM 0 HA ASN A 57 10.706 -4.511 -1.732 1.00 0.74 H new ATOM 0 HB2 ASN A 57 8.372 -2.795 -2.196 1.00 0.77 H new ATOM 0 HB3 ASN A 57 9.059 -2.486 -0.613 1.00 0.77 H new ATOM 0 HD21 ASN A 57 11.099 -1.379 -4.016 1.00 1.69 H new ATOM 0 HD22 ASN A 57 9.604 -2.316 -4.104 1.00 1.69 H new ATOM 926 N PHE A 58 8.164 -4.927 0.363 1.00 0.52 N ATOM 927 CA PHE A 58 7.819 -5.299 1.734 1.00 0.50 C ATOM 928 C PHE A 58 8.408 -6.666 2.097 1.00 0.53 C ATOM 929 O PHE A 58 8.918 -6.837 3.201 1.00 0.52 O ATOM 930 CB PHE A 58 6.299 -5.272 1.909 1.00 0.56 C ATOM 931 CG PHE A 58 5.817 -5.407 3.344 1.00 0.65 C ATOM 932 CD1 PHE A 58 5.766 -6.670 3.963 1.00 1.79 C ATOM 933 CD2 PHE A 58 5.414 -4.264 4.063 1.00 2.33 C ATOM 934 CE1 PHE A 58 5.341 -6.786 5.299 1.00 1.88 C ATOM 935 CE2 PHE A 58 4.997 -4.377 5.400 1.00 2.47 C ATOM 936 CZ PHE A 58 4.976 -5.635 6.023 1.00 1.19 C ATOM 0 H PHE A 58 7.362 -4.753 -0.243 1.00 0.52 H new ATOM 0 HA PHE A 58 8.255 -4.573 2.420 1.00 0.50 H new ATOM 0 HB2 PHE A 58 5.917 -4.337 1.500 1.00 0.56 H new ATOM 0 HB3 PHE A 58 5.866 -6.079 1.318 1.00 0.56 H new ATOM 0 HD1 PHE A 58 6.054 -7.552 3.411 1.00 1.79 H new ATOM 0 HD2 PHE A 58 5.426 -3.296 3.584 1.00 2.33 H new ATOM 0 HE1 PHE A 58 5.295 -7.757 5.769 1.00 1.88 H new ATOM 0 HE2 PHE A 58 4.693 -3.497 5.948 1.00 2.47 H new ATOM 0 HZ PHE A 58 4.680 -5.720 7.058 1.00 1.19 H new ATOM 946 N GLU A 59 8.332 -7.631 1.181 1.00 0.61 N ATOM 947 CA GLU A 59 8.776 -8.998 1.363 1.00 0.71 C ATOM 948 C GLU A 59 10.292 -9.114 1.225 1.00 0.72 C ATOM 949 O GLU A 59 10.903 -9.848 1.995 1.00 0.79 O ATOM 950 CB GLU A 59 8.029 -9.873 0.349 1.00 0.91 C ATOM 951 CG GLU A 59 8.486 -9.776 -1.105 1.00 3.16 C ATOM 952 CD GLU A 59 9.588 -10.750 -1.527 1.00 4.62 C ATOM 953 OE1 GLU A 59 10.019 -11.565 -0.682 1.00 4.60 O ATOM 954 OE2 GLU A 59 9.934 -10.704 -2.726 1.00 6.10 O ATOM 0 H GLU A 59 7.941 -7.466 0.254 1.00 0.61 H new ATOM 0 HA GLU A 59 8.547 -9.340 2.372 1.00 0.71 H new ATOM 0 HB2 GLU A 59 8.117 -10.912 0.665 1.00 0.91 H new ATOM 0 HB3 GLU A 59 6.971 -9.616 0.391 1.00 0.91 H new ATOM 0 HG2 GLU A 59 7.621 -9.936 -1.749 1.00 3.16 H new ATOM 0 HG3 GLU A 59 8.836 -8.760 -1.288 1.00 3.16 H new ATOM 961 N ASP A 60 10.887 -8.326 0.320 1.00 0.74 N ATOM 962 CA ASP A 60 12.332 -8.264 0.084 1.00 0.83 C ATOM 963 C ASP A 60 13.012 -8.067 1.421 1.00 0.66 C ATOM 964 O ASP A 60 13.907 -8.818 1.806 1.00 0.79 O ATOM 965 CB ASP A 60 12.743 -7.061 -0.797 1.00 1.01 C ATOM 966 CG ASP A 60 13.204 -7.403 -2.214 1.00 1.52 C ATOM 967 OD1 ASP A 60 13.766 -8.507 -2.393 1.00 1.59 O ATOM 968 OD2 ASP A 60 13.118 -6.494 -3.072 1.00 2.86 O ATOM 0 H ASP A 60 10.359 -7.697 -0.285 1.00 0.74 H new ATOM 0 HA ASP A 60 12.620 -9.185 -0.422 1.00 0.83 H new ATOM 0 HB2 ASP A 60 11.896 -6.378 -0.865 1.00 1.01 H new ATOM 0 HB3 ASP A 60 13.546 -6.523 -0.293 1.00 1.01 H new ATOM 973 N VAL A 61 12.593 -7.010 2.126 1.00 0.53 N ATOM 974 CA VAL A 61 13.167 -6.774 3.434 1.00 0.62 C ATOM 975 C VAL A 61 12.557 -7.742 4.444 1.00 0.62 C ATOM 976 O VAL A 61 13.230 -8.186 5.374 1.00 0.96 O ATOM 977 CB VAL A 61 13.035 -5.302 3.853 1.00 0.90 C ATOM 978 CG1 VAL A 61 13.752 -5.009 5.181 1.00 2.24 C ATOM 979 CG2 VAL A 61 13.646 -4.395 2.775 1.00 1.98 C ATOM 0 H VAL A 61 11.889 -6.337 1.822 1.00 0.53 H new ATOM 0 HA VAL A 61 14.239 -6.970 3.396 1.00 0.62 H new ATOM 0 HB VAL A 61 11.970 -5.104 3.977 1.00 0.90 H new ATOM 0 HG11 VAL A 61 13.631 -3.956 5.435 1.00 2.24 H new ATOM 0 HG12 VAL A 61 13.322 -5.625 5.971 1.00 2.24 H new ATOM 0 HG13 VAL A 61 14.813 -5.238 5.080 1.00 2.24 H new ATOM 0 HG21 VAL A 61 13.549 -3.353 3.079 1.00 1.98 H new ATOM 0 HG22 VAL A 61 14.701 -4.639 2.649 1.00 1.98 H new ATOM 0 HG23 VAL A 61 13.123 -4.548 1.831 1.00 1.98 H new ATOM 989 N GLY A 62 11.283 -8.075 4.260 1.00 0.62 N ATOM 990 CA GLY A 62 10.573 -9.053 5.061 1.00 1.08 C ATOM 991 C GLY A 62 9.584 -8.349 5.973 1.00 1.50 C ATOM 992 O GLY A 62 8.441 -8.794 6.089 1.00 3.11 O ATOM 0 H GLY A 62 10.706 -7.658 3.530 1.00 0.62 H new ATOM 0 HA2 GLY A 62 10.048 -9.755 4.413 1.00 1.08 H new ATOM 0 HA3 GLY A 62 11.280 -9.633 5.654 1.00 1.08 H new ATOM 996 N HIS A 63 10.027 -7.241 6.589 1.00 0.43 N ATOM 997 CA HIS A 63 9.342 -6.495 7.640 1.00 0.45 C ATOM 998 C HIS A 63 8.991 -7.363 8.860 1.00 0.67 C ATOM 999 O HIS A 63 8.788 -8.572 8.761 1.00 1.31 O ATOM 1000 CB HIS A 63 8.111 -5.783 7.061 1.00 0.46 C ATOM 1001 CG HIS A 63 8.374 -4.490 6.338 1.00 0.38 C ATOM 1002 ND1 HIS A 63 8.664 -4.360 5.005 1.00 0.40 N ATOM 1003 CD2 HIS A 63 8.221 -3.237 6.863 1.00 0.33 C ATOM 1004 CE1 HIS A 63 8.682 -3.047 4.717 1.00 0.36 C ATOM 1005 NE2 HIS A 63 8.408 -2.325 5.821 1.00 0.31 N ATOM 0 H HIS A 63 10.926 -6.823 6.348 1.00 0.43 H new ATOM 0 HA HIS A 63 10.034 -5.740 8.015 1.00 0.45 H new ATOM 0 HB2 HIS A 63 7.612 -6.465 6.373 1.00 0.46 H new ATOM 0 HB3 HIS A 63 7.414 -5.585 7.876 1.00 0.46 H new ATOM 0 HD1 HIS A 63 8.835 -5.122 4.349 1.00 0.40 H new ATOM 0 HD2 HIS A 63 7.997 -2.997 7.892 1.00 0.33 H new ATOM 0 HE1 HIS A 63 8.887 -2.631 3.742 1.00 0.36 H new ATOM 1013 N SER A 64 8.892 -6.741 10.040 1.00 0.51 N ATOM 1014 CA SER A 64 8.491 -7.438 11.258 1.00 0.71 C ATOM 1015 C SER A 64 6.973 -7.403 11.437 1.00 0.59 C ATOM 1016 O SER A 64 6.264 -6.656 10.767 1.00 0.49 O ATOM 1017 CB SER A 64 9.178 -6.789 12.460 1.00 0.99 C ATOM 1018 OG SER A 64 10.557 -7.076 12.407 1.00 2.28 O ATOM 0 H SER A 64 9.087 -5.749 10.173 1.00 0.51 H new ATOM 0 HA SER A 64 8.794 -8.482 11.181 1.00 0.71 H new ATOM 0 HB2 SER A 64 9.017 -5.711 12.450 1.00 0.99 H new ATOM 0 HB3 SER A 64 8.750 -7.167 13.388 1.00 0.99 H new ATOM 0 HG SER A 64 11.007 -6.662 13.173 1.00 2.28 H new ATOM 1024 N THR A 65 6.455 -8.189 12.381 1.00 0.80 N ATOM 1025 CA THR A 65 5.034 -8.240 12.649 1.00 0.81 C ATOM 1026 C THR A 65 4.500 -6.912 13.182 1.00 0.67 C ATOM 1027 O THR A 65 3.404 -6.520 12.800 1.00 0.68 O ATOM 1028 CB THR A 65 4.783 -9.403 13.599 1.00 1.10 C ATOM 1029 OG1 THR A 65 5.157 -10.580 12.909 1.00 1.39 O ATOM 1030 CG2 THR A 65 3.322 -9.476 14.019 1.00 1.17 C ATOM 0 H THR A 65 7.013 -8.803 12.974 1.00 0.80 H new ATOM 0 HA THR A 65 4.484 -8.406 11.723 1.00 0.81 H new ATOM 0 HB THR A 65 5.363 -9.276 14.513 1.00 1.10 H new ATOM 0 HG1 THR A 65 5.013 -11.358 13.487 1.00 1.39 H new ATOM 0 HG21 THR A 65 3.180 -10.318 14.697 1.00 1.17 H new ATOM 0 HG22 THR A 65 3.042 -8.552 14.525 1.00 1.17 H new ATOM 0 HG23 THR A 65 2.696 -9.611 13.137 1.00 1.17 H new ATOM 1038 N ASP A 66 5.283 -6.174 13.975 1.00 0.69 N ATOM 1039 CA ASP A 66 4.902 -4.833 14.429 1.00 0.76 C ATOM 1040 C ASP A 66 4.576 -3.961 13.223 1.00 0.65 C ATOM 1041 O ASP A 66 3.622 -3.186 13.213 1.00 0.71 O ATOM 1042 CB ASP A 66 6.065 -4.184 15.193 1.00 0.98 C ATOM 1043 CG ASP A 66 6.046 -4.506 16.682 1.00 1.70 C ATOM 1044 OD1 ASP A 66 5.607 -5.630 17.010 1.00 2.74 O ATOM 1045 OD2 ASP A 66 6.500 -3.638 17.457 1.00 2.36 O ATOM 0 H ASP A 66 6.192 -6.486 14.318 1.00 0.69 H new ATOM 0 HA ASP A 66 4.033 -4.920 15.082 1.00 0.76 H new ATOM 0 HB2 ASP A 66 7.009 -4.522 14.765 1.00 0.98 H new ATOM 0 HB3 ASP A 66 6.023 -3.103 15.059 1.00 0.98 H new ATOM 1050 N ALA A 67 5.379 -4.113 12.175 1.00 0.54 N ATOM 1051 CA ALA A 67 5.171 -3.377 10.956 1.00 0.51 C ATOM 1052 C ALA A 67 3.934 -3.920 10.239 1.00 0.48 C ATOM 1053 O ALA A 67 3.111 -3.140 9.777 1.00 0.63 O ATOM 1054 CB ALA A 67 6.454 -3.435 10.124 1.00 0.55 C ATOM 0 H ALA A 67 6.180 -4.744 12.156 1.00 0.54 H new ATOM 0 HA ALA A 67 4.968 -2.324 11.149 1.00 0.51 H new ATOM 0 HB1 ALA A 67 6.311 -2.881 9.196 1.00 0.55 H new ATOM 0 HB2 ALA A 67 7.274 -2.992 10.689 1.00 0.55 H new ATOM 0 HB3 ALA A 67 6.692 -4.474 9.894 1.00 0.55 H new ATOM 1060 N ARG A 68 3.716 -5.237 10.207 1.00 0.43 N ATOM 1061 CA ARG A 68 2.494 -5.743 9.588 1.00 0.57 C ATOM 1062 C ARG A 68 1.241 -5.223 10.348 1.00 0.65 C ATOM 1063 O ARG A 68 0.140 -5.217 9.801 1.00 0.82 O ATOM 1064 CB ARG A 68 2.437 -7.278 9.627 1.00 0.71 C ATOM 1065 CG ARG A 68 2.820 -7.937 8.295 1.00 1.16 C ATOM 1066 CD ARG A 68 3.784 -9.114 8.491 1.00 1.80 C ATOM 1067 NE ARG A 68 3.238 -10.368 7.957 1.00 2.13 N ATOM 1068 CZ ARG A 68 3.675 -11.589 8.288 1.00 2.70 C ATOM 1069 NH1 ARG A 68 4.680 -11.730 9.154 1.00 3.50 N ATOM 1070 NH2 ARG A 68 3.103 -12.668 7.753 1.00 3.04 N ATOM 0 H ARG A 68 4.343 -5.946 10.587 1.00 0.43 H new ATOM 0 HA ARG A 68 2.501 -5.393 8.556 1.00 0.57 H new ATOM 0 HB2 ARG A 68 3.106 -7.639 10.408 1.00 0.71 H new ATOM 0 HB3 ARG A 68 1.429 -7.590 9.901 1.00 0.71 H new ATOM 0 HG2 ARG A 68 1.919 -8.287 7.792 1.00 1.16 H new ATOM 0 HG3 ARG A 68 3.282 -7.195 7.643 1.00 1.16 H new ATOM 0 HD2 ARG A 68 4.731 -8.893 7.999 1.00 1.80 H new ATOM 0 HD3 ARG A 68 3.997 -9.235 9.553 1.00 1.80 H new ATOM 0 HE ARG A 68 2.472 -10.304 7.287 1.00 2.13 H new ATOM 0 HH11 ARG A 68 5.118 -10.906 9.566 1.00 3.50 H new ATOM 0 HH12 ARG A 68 5.011 -12.662 9.404 1.00 3.50 H new ATOM 0 HH21 ARG A 68 2.333 -12.562 7.092 1.00 3.04 H new ATOM 0 HH22 ARG A 68 3.435 -13.599 8.005 1.00 3.04 H new ATOM 1084 N GLU A 69 1.359 -4.878 11.639 1.00 0.58 N ATOM 1085 CA GLU A 69 0.220 -4.498 12.482 1.00 0.68 C ATOM 1086 C GLU A 69 -0.285 -3.116 12.110 1.00 0.65 C ATOM 1087 O GLU A 69 -1.486 -2.918 11.947 1.00 0.69 O ATOM 1088 CB GLU A 69 0.602 -4.504 13.976 1.00 0.88 C ATOM 1089 CG GLU A 69 0.058 -5.731 14.715 1.00 1.07 C ATOM 1090 CD GLU A 69 -0.810 -5.342 15.918 1.00 1.47 C ATOM 1091 OE1 GLU A 69 -1.863 -4.709 15.678 1.00 2.56 O ATOM 1092 OE2 GLU A 69 -0.424 -5.701 17.051 1.00 2.28 O ATOM 0 H GLU A 69 2.254 -4.855 12.129 1.00 0.58 H new ATOM 0 HA GLU A 69 -0.566 -5.234 12.313 1.00 0.68 H new ATOM 0 HB2 GLU A 69 1.688 -4.479 14.070 1.00 0.88 H new ATOM 0 HB3 GLU A 69 0.220 -3.600 14.449 1.00 0.88 H new ATOM 0 HG2 GLU A 69 -0.529 -6.338 14.026 1.00 1.07 H new ATOM 0 HG3 GLU A 69 0.890 -6.348 15.053 1.00 1.07 H new ATOM 1099 N LEU A 70 0.619 -2.157 11.918 1.00 0.62 N ATOM 1100 CA LEU A 70 0.256 -0.868 11.379 1.00 0.67 C ATOM 1101 C LEU A 70 -0.427 -1.046 10.029 1.00 0.57 C ATOM 1102 O LEU A 70 -1.346 -0.294 9.710 1.00 0.63 O ATOM 1103 CB LEU A 70 1.537 -0.051 11.259 1.00 0.79 C ATOM 1104 CG LEU A 70 1.994 0.449 12.625 1.00 0.82 C ATOM 1105 CD1 LEU A 70 3.515 0.343 12.748 1.00 2.15 C ATOM 1106 CD2 LEU A 70 1.552 1.892 12.808 1.00 1.17 C ATOM 0 H LEU A 70 1.611 -2.259 12.132 1.00 0.62 H new ATOM 0 HA LEU A 70 -0.450 -0.349 12.027 1.00 0.67 H new ATOM 0 HB2 LEU A 70 2.321 -0.661 10.810 1.00 0.79 H new ATOM 0 HB3 LEU A 70 1.371 0.797 10.594 1.00 0.79 H new ATOM 0 HG LEU A 70 1.543 -0.168 13.402 1.00 0.82 H new ATOM 0 HD11 LEU A 70 3.827 0.703 13.728 1.00 2.15 H new ATOM 0 HD12 LEU A 70 3.818 -0.697 12.631 1.00 2.15 H new ATOM 0 HD13 LEU A 70 3.986 0.947 11.973 1.00 2.15 H new ATOM 0 HD21 LEU A 70 1.878 2.251 13.784 1.00 1.17 H new ATOM 0 HD22 LEU A 70 1.995 2.510 12.027 1.00 1.17 H new ATOM 0 HD23 LEU A 70 0.465 1.951 12.744 1.00 1.17 H new ATOM 1118 N SER A 71 -0.067 -2.086 9.267 1.00 0.50 N ATOM 1119 CA SER A 71 -0.762 -2.378 8.029 1.00 0.55 C ATOM 1120 C SER A 71 -2.280 -2.472 8.216 1.00 0.53 C ATOM 1121 O SER A 71 -3.058 -2.059 7.357 1.00 0.60 O ATOM 1122 CB SER A 71 -0.181 -3.613 7.339 1.00 0.63 C ATOM 1123 OG SER A 71 1.188 -3.745 7.628 1.00 1.63 O ATOM 0 H SER A 71 0.694 -2.727 9.491 1.00 0.50 H new ATOM 0 HA SER A 71 -0.596 -1.531 7.363 1.00 0.55 H new ATOM 0 HB2 SER A 71 -0.715 -4.505 7.668 1.00 0.63 H new ATOM 0 HB3 SER A 71 -0.324 -3.535 6.261 1.00 0.63 H new ATOM 0 HG SER A 71 1.640 -4.184 6.877 1.00 1.63 H new ATOM 1129 N LYS A 72 -2.726 -2.967 9.367 1.00 0.52 N ATOM 1130 CA LYS A 72 -4.136 -3.146 9.671 1.00 0.58 C ATOM 1131 C LYS A 72 -4.913 -1.826 9.676 1.00 0.54 C ATOM 1132 O LYS A 72 -6.113 -1.844 9.419 1.00 0.71 O ATOM 1133 CB LYS A 72 -4.228 -3.841 11.032 1.00 0.73 C ATOM 1134 CG LYS A 72 -5.586 -4.513 11.271 1.00 1.05 C ATOM 1135 CD LYS A 72 -6.294 -3.916 12.490 1.00 2.83 C ATOM 1136 CE LYS A 72 -7.334 -4.915 12.998 1.00 3.35 C ATOM 1137 NZ LYS A 72 -8.036 -4.407 14.194 1.00 4.99 N ATOM 0 H LYS A 72 -2.107 -3.258 10.123 1.00 0.52 H new ATOM 0 HA LYS A 72 -4.596 -3.752 8.891 1.00 0.58 H new ATOM 0 HB2 LYS A 72 -3.440 -4.591 11.105 1.00 0.73 H new ATOM 0 HB3 LYS A 72 -4.047 -3.110 11.820 1.00 0.73 H new ATOM 0 HG2 LYS A 72 -6.214 -4.393 10.388 1.00 1.05 H new ATOM 0 HG3 LYS A 72 -5.444 -5.584 11.418 1.00 1.05 H new ATOM 0 HD2 LYS A 72 -5.571 -3.694 13.274 1.00 2.83 H new ATOM 0 HD3 LYS A 72 -6.775 -2.975 12.223 1.00 2.83 H new ATOM 0 HE2 LYS A 72 -8.058 -5.120 12.210 1.00 3.35 H new ATOM 0 HE3 LYS A 72 -6.846 -5.860 13.236 1.00 3.35 H new ATOM 0 HZ1 LYS A 72 -8.734 -5.110 14.512 1.00 4.99 H new ATOM 0 HZ2 LYS A 72 -7.347 -4.235 14.954 1.00 4.99 H new ATOM 0 HZ3 LYS A 72 -8.522 -3.518 13.960 1.00 4.99 H new ATOM 1151 N THR A 73 -4.262 -0.692 9.950 1.00 0.46 N ATOM 1152 CA THR A 73 -4.915 0.616 9.919 1.00 0.52 C ATOM 1153 C THR A 73 -4.682 1.327 8.576 1.00 0.48 C ATOM 1154 O THR A 73 -5.235 2.393 8.324 1.00 0.70 O ATOM 1155 CB THR A 73 -4.508 1.420 11.169 1.00 0.65 C ATOM 1156 OG1 THR A 73 -5.596 2.208 11.599 1.00 1.44 O ATOM 1157 CG2 THR A 73 -3.277 2.310 10.998 1.00 1.19 C ATOM 0 H THR A 73 -3.273 -0.656 10.198 1.00 0.46 H new ATOM 0 HA THR A 73 -5.998 0.503 9.971 1.00 0.52 H new ATOM 0 HB THR A 73 -4.231 0.674 11.914 1.00 0.65 H new ATOM 0 HG1 THR A 73 -5.336 2.718 12.395 1.00 1.44 H new ATOM 0 HG21 THR A 73 -3.073 2.833 11.932 1.00 1.19 H new ATOM 0 HG22 THR A 73 -2.417 1.695 10.732 1.00 1.19 H new ATOM 0 HG23 THR A 73 -3.461 3.038 10.208 1.00 1.19 H new ATOM 1165 N PHE A 74 -3.865 0.743 7.695 1.00 0.39 N ATOM 1166 CA PHE A 74 -3.527 1.315 6.396 1.00 0.41 C ATOM 1167 C PHE A 74 -4.379 0.715 5.292 1.00 0.39 C ATOM 1168 O PHE A 74 -4.598 1.359 4.272 1.00 0.42 O ATOM 1169 CB PHE A 74 -2.090 0.961 6.061 1.00 0.48 C ATOM 1170 CG PHE A 74 -1.004 1.591 6.871 1.00 0.55 C ATOM 1171 CD1 PHE A 74 -1.233 2.285 8.072 1.00 1.50 C ATOM 1172 CD2 PHE A 74 0.294 1.378 6.412 1.00 1.94 C ATOM 1173 CE1 PHE A 74 -0.148 2.710 8.845 1.00 1.46 C ATOM 1174 CE2 PHE A 74 1.373 1.842 7.153 1.00 2.11 C ATOM 1175 CZ PHE A 74 1.151 2.464 8.390 1.00 0.95 C ATOM 0 H PHE A 74 -3.414 -0.155 7.871 1.00 0.39 H new ATOM 0 HA PHE A 74 -3.690 2.391 6.457 1.00 0.41 H new ATOM 0 HB2 PHE A 74 -1.984 -0.121 6.145 1.00 0.48 H new ATOM 0 HB3 PHE A 74 -1.918 1.218 5.016 1.00 0.48 H new ATOM 0 HD1 PHE A 74 -2.243 2.489 8.396 1.00 1.50 H new ATOM 0 HD2 PHE A 74 0.461 0.854 5.483 1.00 1.94 H new ATOM 0 HE1 PHE A 74 -0.311 3.222 9.782 1.00 1.46 H new ATOM 0 HE2 PHE A 74 2.379 1.724 6.778 1.00 2.11 H new ATOM 0 HZ PHE A 74 1.994 2.757 8.999 1.00 0.95 H new ATOM 1185 N ILE A 75 -4.809 -0.537 5.438 1.00 0.44 N ATOM 1186 CA ILE A 75 -5.690 -1.136 4.457 1.00 0.43 C ATOM 1187 C ILE A 75 -6.919 -0.256 4.325 1.00 0.43 C ATOM 1188 O ILE A 75 -7.538 0.131 5.315 1.00 0.53 O ATOM 1189 CB ILE A 75 -5.985 -2.600 4.824 1.00 0.48 C ATOM 1190 CG1 ILE A 75 -5.529 -3.476 3.657 1.00 0.74 C ATOM 1191 CG2 ILE A 75 -7.458 -2.902 5.122 1.00 0.65 C ATOM 1192 CD1 ILE A 75 -5.434 -4.930 4.098 1.00 0.99 C ATOM 0 H ILE A 75 -4.561 -1.144 6.219 1.00 0.44 H new ATOM 0 HA ILE A 75 -5.223 -1.185 3.473 1.00 0.43 H new ATOM 0 HB ILE A 75 -5.446 -2.808 5.748 1.00 0.48 H new ATOM 0 HG12 ILE A 75 -6.231 -3.385 2.828 1.00 0.74 H new ATOM 0 HG13 ILE A 75 -4.560 -3.134 3.293 1.00 0.74 H new ATOM 0 HG21 ILE A 75 -7.570 -3.957 5.371 1.00 0.65 H new ATOM 0 HG22 ILE A 75 -7.791 -2.294 5.963 1.00 0.65 H new ATOM 0 HG23 ILE A 75 -8.062 -2.670 4.245 1.00 0.65 H new ATOM 0 HD11 ILE A 75 -5.108 -5.544 3.259 1.00 0.99 H new ATOM 0 HD12 ILE A 75 -4.714 -5.017 4.912 1.00 0.99 H new ATOM 0 HD13 ILE A 75 -6.411 -5.271 4.440 1.00 0.99 H new ATOM 1204 N ILE A 76 -7.264 0.053 3.082 1.00 0.43 N ATOM 1205 CA ILE A 76 -8.429 0.856 2.781 1.00 0.44 C ATOM 1206 C ILE A 76 -9.434 0.048 1.981 1.00 0.45 C ATOM 1207 O ILE A 76 -10.435 0.612 1.567 1.00 0.53 O ATOM 1208 CB ILE A 76 -8.030 2.174 2.095 1.00 0.45 C ATOM 1209 CG1 ILE A 76 -7.069 2.028 0.904 1.00 0.46 C ATOM 1210 CG2 ILE A 76 -7.339 3.093 3.090 1.00 0.44 C ATOM 1211 CD1 ILE A 76 -7.796 1.535 -0.327 1.00 0.97 C ATOM 0 H ILE A 76 -6.742 -0.248 2.259 1.00 0.43 H new ATOM 0 HA ILE A 76 -8.919 1.137 3.713 1.00 0.44 H new ATOM 0 HB ILE A 76 -8.973 2.573 1.721 1.00 0.45 H new ATOM 0 HG12 ILE A 76 -6.599 2.989 0.692 1.00 0.46 H new ATOM 0 HG13 ILE A 76 -6.270 1.332 1.161 1.00 0.46 H new ATOM 0 HG21 ILE A 76 -7.061 4.023 2.594 1.00 0.44 H new ATOM 0 HG22 ILE A 76 -8.017 3.311 3.916 1.00 0.44 H new ATOM 0 HG23 ILE A 76 -6.443 2.605 3.475 1.00 0.44 H new ATOM 0 HD11 ILE A 76 -7.091 1.441 -1.153 1.00 0.97 H new ATOM 0 HD12 ILE A 76 -8.244 0.563 -0.120 1.00 0.97 H new ATOM 0 HD13 ILE A 76 -8.578 2.245 -0.596 1.00 0.97 H new ATOM 1223 N GLY A 77 -9.184 -1.241 1.745 1.00 0.48 N ATOM 1224 CA GLY A 77 -10.050 -2.093 0.945 1.00 0.55 C ATOM 1225 C GLY A 77 -9.276 -3.361 0.593 1.00 0.54 C ATOM 1226 O GLY A 77 -8.201 -3.613 1.139 1.00 0.53 O ATOM 0 H GLY A 77 -8.363 -1.724 2.111 1.00 0.48 H new ATOM 0 HA2 GLY A 77 -10.956 -2.341 1.498 1.00 0.55 H new ATOM 0 HA3 GLY A 77 -10.362 -1.574 0.039 1.00 0.55 H new ATOM 1230 N GLU A 78 -9.766 -4.132 -0.374 1.00 0.60 N ATOM 1231 CA GLU A 78 -9.057 -5.277 -0.929 1.00 0.66 C ATOM 1232 C GLU A 78 -9.153 -5.199 -2.459 1.00 0.70 C ATOM 1233 O GLU A 78 -9.994 -4.455 -2.968 1.00 0.72 O ATOM 1234 CB GLU A 78 -9.627 -6.561 -0.313 1.00 0.70 C ATOM 1235 CG GLU A 78 -11.148 -6.687 -0.491 1.00 2.04 C ATOM 1236 CD GLU A 78 -11.876 -6.903 0.839 1.00 2.74 C ATOM 1237 OE1 GLU A 78 -11.925 -5.931 1.626 1.00 3.94 O ATOM 1238 OE2 GLU A 78 -12.407 -8.022 1.039 1.00 3.10 O ATOM 0 H GLU A 78 -10.680 -3.975 -0.799 1.00 0.60 H new ATOM 0 HA GLU A 78 -7.995 -5.277 -0.682 1.00 0.66 H new ATOM 0 HB2 GLU A 78 -9.141 -7.423 -0.769 1.00 0.70 H new ATOM 0 HB3 GLU A 78 -9.388 -6.585 0.750 1.00 0.70 H new ATOM 0 HG2 GLU A 78 -11.531 -5.786 -0.969 1.00 2.04 H new ATOM 0 HG3 GLU A 78 -11.365 -7.520 -1.160 1.00 2.04 H new ATOM 1245 N LEU A 79 -8.277 -5.891 -3.205 1.00 0.83 N ATOM 1246 CA LEU A 79 -8.360 -5.889 -4.659 1.00 0.90 C ATOM 1247 C LEU A 79 -9.699 -6.490 -5.088 1.00 0.67 C ATOM 1248 O LEU A 79 -10.197 -7.419 -4.450 1.00 0.78 O ATOM 1249 CB LEU A 79 -7.187 -6.691 -5.255 1.00 1.33 C ATOM 1250 CG LEU A 79 -6.057 -5.773 -5.730 1.00 0.68 C ATOM 1251 CD1 LEU A 79 -5.537 -4.850 -4.632 1.00 1.63 C ATOM 1252 CD2 LEU A 79 -4.878 -6.573 -6.278 1.00 1.52 C ATOM 0 H LEU A 79 -7.514 -6.450 -2.823 1.00 0.83 H new ATOM 0 HA LEU A 79 -8.296 -4.866 -5.029 1.00 0.90 H new ATOM 0 HB2 LEU A 79 -6.803 -7.384 -4.507 1.00 1.33 H new ATOM 0 HB3 LEU A 79 -7.544 -7.291 -6.092 1.00 1.33 H new ATOM 0 HG LEU A 79 -6.498 -5.163 -6.519 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -4.738 -4.225 -5.030 1.00 1.63 H new ATOM 0 HD12 LEU A 79 -6.349 -4.217 -4.274 1.00 1.63 H new ATOM 0 HD13 LEU A 79 -5.152 -5.448 -3.806 1.00 1.63 H new ATOM 0 HD21 LEU A 79 -4.095 -5.889 -6.606 1.00 1.52 H new ATOM 0 HD22 LEU A 79 -4.487 -7.225 -5.497 1.00 1.52 H new ATOM 0 HD23 LEU A 79 -5.209 -7.177 -7.123 1.00 1.52 H new ATOM 1264 N HIS A 80 -10.266 -5.967 -6.179 1.00 0.56 N ATOM 1265 CA HIS A 80 -11.523 -6.463 -6.732 1.00 0.60 C ATOM 1266 C HIS A 80 -11.519 -7.975 -6.949 1.00 0.89 C ATOM 1267 O HIS A 80 -10.478 -8.557 -7.236 1.00 1.04 O ATOM 1268 CB HIS A 80 -11.820 -5.786 -8.073 1.00 0.66 C ATOM 1269 CG HIS A 80 -12.907 -4.756 -7.979 1.00 0.75 C ATOM 1270 ND1 HIS A 80 -13.967 -4.611 -8.846 1.00 1.21 N ATOM 1271 CD2 HIS A 80 -13.028 -3.806 -7.006 1.00 0.99 C ATOM 1272 CE1 HIS A 80 -14.705 -3.578 -8.406 1.00 1.22 C ATOM 1273 NE2 HIS A 80 -14.173 -3.061 -7.290 1.00 1.06 N ATOM 0 H HIS A 80 -9.864 -5.188 -6.701 1.00 0.56 H new ATOM 0 HA HIS A 80 -12.292 -6.224 -5.998 1.00 0.60 H new ATOM 0 HB2 HIS A 80 -10.911 -5.314 -8.445 1.00 0.66 H new ATOM 0 HB3 HIS A 80 -12.107 -6.544 -8.801 1.00 0.66 H new ATOM 0 HD2 HIS A 80 -12.360 -3.658 -6.170 1.00 0.99 H new ATOM 0 HE1 HIS A 80 -15.602 -3.215 -8.885 1.00 1.22 H new ATOM 0 HE2 HIS A 80 -14.535 -2.274 -6.752 1.00 1.06 H new