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= -2.03 K(o=-4.8,f=-7.5!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -2.79! C(o=-4.8!,f=-6.4!) USER MOD Set 2.1: A 49 GLN : amide:sc= -0.931 K(o=-1.3,f=-3.2!) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.345 K(o=-1.3,f=-3) USER MOD Set 3.1: A 21 THR OG1 : rot -110:sc=-0.00219 USER MOD Set 3.2: A 33 THR OG1 : rot -110:sc= -0.937 USER MOD Set 4.1: A 15 HIS : no HD1:sc= -9.43! C(o=-9.4!,f=-9.4!) USER MOD Set 4.2: A 20 SER OG : rot 170:sc= 0 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 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.153 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 16 ASN :FLIP amide:sc= -1.49 F(o=-2.1,f=-1.5) USER MOD Single : A 17 HIS : no HD1:sc= -2.89! C(o=-2.9!,f=-4.9!) 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 26 HIS :FLIP no HE2:sc= -3.25! C(o=-5.3!,f=-3.2!) USER MOD Single : A 27 HIS : no HD1:sc= -0.75 K(o=-0.75,f=-2.3) USER MOD Single : A 28 LYS NZ :NH3+ 152:sc= 0.571 (180deg=0.169) USER MOD Single : A 30 TYR OH : rot 180:sc= -0.385 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 108:sc= -0.751 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= 0.058 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -48:sc= 0.347 USER MOD Single : A 80 HIS : no HD1:sc= -0.77 X(o=-0.77,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -13.323 -2.196 0.538 1.00 1.16 N ATOM 66 CA LYS A 5 -13.839 -1.344 -0.510 1.00 0.78 C ATOM 67 C LYS A 5 -13.322 -1.857 -1.833 1.00 0.91 C ATOM 68 O LYS A 5 -12.452 -1.239 -2.399 1.00 1.96 O ATOM 69 CB LYS A 5 -13.445 0.117 -0.263 1.00 0.97 C ATOM 70 CG LYS A 5 -14.488 0.811 0.611 1.00 1.42 C ATOM 71 CD LYS A 5 -14.179 0.612 2.097 1.00 2.50 C ATOM 72 CE LYS A 5 -13.355 1.790 2.622 1.00 3.32 C ATOM 73 NZ LYS A 5 -14.242 2.870 3.103 1.00 3.72 N ATOM 0 HA LYS A 5 -14.929 -1.371 -0.521 1.00 0.78 H new ATOM 0 HB2 LYS A 5 -12.469 0.160 0.221 1.00 0.97 H new ATOM 0 HB3 LYS A 5 -13.352 0.641 -1.214 1.00 0.97 H new ATOM 0 HG2 LYS A 5 -14.511 1.876 0.380 1.00 1.42 H new ATOM 0 HG3 LYS A 5 -15.478 0.415 0.386 1.00 1.42 H new ATOM 0 HD2 LYS A 5 -15.107 0.526 2.662 1.00 2.50 H new ATOM 0 HD3 LYS A 5 -13.631 -0.319 2.242 1.00 2.50 H new ATOM 0 HE2 LYS A 5 -12.707 1.456 3.432 1.00 3.32 H new ATOM 0 HE3 LYS A 5 -12.707 2.169 1.832 1.00 3.32 H new ATOM 0 HZ1 LYS A 5 -13.666 3.661 3.456 1.00 3.72 H new ATOM 0 HZ2 LYS A 5 -14.842 3.200 2.321 1.00 3.72 H new ATOM 0 HZ3 LYS A 5 -14.843 2.509 3.872 1.00 3.72 H new ATOM 87 N TYR A 6 -13.833 -2.987 -2.303 1.00 0.93 N ATOM 88 CA TYR A 6 -13.498 -3.608 -3.572 1.00 0.83 C ATOM 89 C TYR A 6 -13.244 -2.565 -4.664 1.00 0.78 C ATOM 90 O TYR A 6 -14.171 -2.101 -5.318 1.00 0.89 O ATOM 91 CB TYR A 6 -14.665 -4.501 -3.990 1.00 0.92 C ATOM 92 CG TYR A 6 -14.930 -5.667 -3.064 1.00 0.97 C ATOM 93 CD1 TYR A 6 -14.219 -6.864 -3.241 1.00 1.99 C ATOM 94 CD2 TYR A 6 -15.890 -5.562 -2.041 1.00 2.13 C ATOM 95 CE1 TYR A 6 -14.466 -7.965 -2.405 1.00 2.00 C ATOM 96 CE2 TYR A 6 -16.137 -6.654 -1.192 1.00 2.44 C ATOM 97 CZ TYR A 6 -15.423 -7.860 -1.375 1.00 1.54 C ATOM 98 OH TYR A 6 -15.623 -8.916 -0.542 1.00 1.92 O ATOM 0 H TYR A 6 -14.528 -3.521 -1.781 1.00 0.93 H new ATOM 0 HA TYR A 6 -12.583 -4.187 -3.447 1.00 0.83 H new ATOM 0 HB2 TYR A 6 -15.567 -3.892 -4.053 1.00 0.92 H new ATOM 0 HB3 TYR A 6 -14.470 -4.886 -4.991 1.00 0.92 H new ATOM 0 HD1 TYR A 6 -13.479 -6.939 -4.024 1.00 1.99 H new ATOM 0 HD2 TYR A 6 -16.438 -4.641 -1.908 1.00 2.13 H new ATOM 0 HE1 TYR A 6 -13.925 -8.888 -2.550 1.00 2.00 H new ATOM 0 HE2 TYR A 6 -16.870 -6.572 -0.403 1.00 2.44 H new ATOM 0 HH TYR A 6 -16.313 -8.688 0.115 1.00 1.92 H new ATOM 108 N TYR A 7 -11.990 -2.173 -4.836 1.00 0.64 N ATOM 109 CA TYR A 7 -11.545 -1.139 -5.716 1.00 0.52 C ATOM 110 C TYR A 7 -11.086 -1.799 -6.998 1.00 0.61 C ATOM 111 O TYR A 7 -10.612 -2.933 -7.024 1.00 0.72 O ATOM 112 CB TYR A 7 -10.379 -0.397 -5.046 1.00 0.52 C ATOM 113 CG TYR A 7 -10.766 0.590 -3.962 1.00 0.58 C ATOM 114 CD1 TYR A 7 -11.565 1.710 -4.262 1.00 1.64 C ATOM 115 CD2 TYR A 7 -10.351 0.373 -2.639 1.00 2.22 C ATOM 116 CE1 TYR A 7 -11.982 2.595 -3.251 1.00 1.58 C ATOM 117 CE2 TYR A 7 -10.792 1.230 -1.621 1.00 2.48 C ATOM 118 CZ TYR A 7 -11.600 2.347 -1.914 1.00 1.15 C ATOM 119 OH TYR A 7 -12.027 3.151 -0.901 1.00 1.52 O ATOM 0 H TYR A 7 -11.220 -2.605 -4.326 1.00 0.64 H new ATOM 0 HA TYR A 7 -12.339 -0.424 -5.933 1.00 0.52 H new ATOM 0 HB2 TYR A 7 -9.702 -1.135 -4.615 1.00 0.52 H new ATOM 0 HB3 TYR A 7 -9.821 0.137 -5.816 1.00 0.52 H new ATOM 0 HD1 TYR A 7 -11.862 1.892 -5.284 1.00 1.64 H new ATOM 0 HD2 TYR A 7 -9.694 -0.452 -2.406 1.00 2.22 H new ATOM 0 HE1 TYR A 7 -12.588 3.455 -3.495 1.00 1.58 H new ATOM 0 HE2 TYR A 7 -10.509 1.032 -0.598 1.00 2.48 H new ATOM 0 HH TYR A 7 -11.665 2.826 -0.050 1.00 1.52 H new ATOM 129 N THR A 8 -11.205 -1.079 -8.090 1.00 0.61 N ATOM 130 CA THR A 8 -10.827 -1.599 -9.383 1.00 0.72 C ATOM 131 C THR A 8 -9.385 -1.235 -9.638 1.00 0.72 C ATOM 132 O THR A 8 -8.893 -0.259 -9.090 1.00 0.64 O ATOM 133 CB THR A 8 -11.779 -0.985 -10.412 1.00 0.81 C ATOM 134 OG1 THR A 8 -12.082 0.341 -10.015 1.00 1.02 O ATOM 135 CG2 THR A 8 -13.086 -1.767 -10.402 1.00 0.84 C ATOM 0 H THR A 8 -11.564 -0.124 -8.107 1.00 0.61 H new ATOM 0 HA THR A 8 -10.905 -2.685 -9.442 1.00 0.72 H new ATOM 0 HB THR A 8 -11.316 -1.007 -11.399 1.00 0.81 H new ATOM 0 HG1 THR A 8 -12.690 0.747 -10.667 1.00 1.02 H new ATOM 0 HG21 THR A 8 -13.772 -1.338 -11.132 1.00 0.84 H new ATOM 0 HG22 THR A 8 -12.889 -2.808 -10.657 1.00 0.84 H new ATOM 0 HG23 THR A 8 -13.533 -1.715 -9.409 1.00 0.84 H new ATOM 143 N LEU A 9 -8.708 -1.988 -10.506 1.00 0.87 N ATOM 144 CA LEU A 9 -7.314 -1.732 -10.834 1.00 0.92 C ATOM 145 C LEU A 9 -7.143 -0.263 -11.170 1.00 0.79 C ATOM 146 O LEU A 9 -6.168 0.337 -10.734 1.00 0.73 O ATOM 147 CB LEU A 9 -6.817 -2.631 -11.968 1.00 1.17 C ATOM 148 CG LEU A 9 -6.939 -4.129 -11.646 1.00 1.32 C ATOM 149 CD1 LEU A 9 -6.710 -4.443 -10.161 1.00 1.36 C ATOM 150 CD2 LEU A 9 -8.301 -4.649 -12.094 1.00 1.60 C ATOM 0 H LEU A 9 -9.112 -2.786 -10.996 1.00 0.87 H new ATOM 0 HA LEU A 9 -6.701 -1.974 -9.966 1.00 0.92 H new ATOM 0 HB2 LEU A 9 -7.385 -2.412 -12.873 1.00 1.17 H new ATOM 0 HB3 LEU A 9 -5.774 -2.395 -12.181 1.00 1.17 H new ATOM 0 HG LEU A 9 -6.149 -4.639 -12.198 1.00 1.32 H new ATOM 0 HD11 LEU A 9 -6.809 -5.516 -9.996 1.00 1.36 H new ATOM 0 HD12 LEU A 9 -5.709 -4.123 -9.871 1.00 1.36 H new ATOM 0 HD13 LEU A 9 -7.449 -3.914 -9.559 1.00 1.36 H new ATOM 0 HD21 LEU A 9 -8.379 -5.711 -11.862 1.00 1.60 H new ATOM 0 HD22 LEU A 9 -9.088 -4.105 -11.572 1.00 1.60 H new ATOM 0 HD23 LEU A 9 -8.411 -4.503 -13.169 1.00 1.60 H new ATOM 162 N GLU A 10 -8.117 0.304 -11.890 1.00 0.86 N ATOM 163 CA GLU A 10 -8.134 1.710 -12.259 1.00 0.89 C ATOM 164 C GLU A 10 -8.058 2.600 -11.034 1.00 0.73 C ATOM 165 O GLU A 10 -7.301 3.558 -11.032 1.00 0.74 O ATOM 166 CB GLU A 10 -9.380 2.042 -13.085 1.00 1.12 C ATOM 167 CG GLU A 10 -9.086 1.879 -14.580 1.00 1.40 C ATOM 168 CD GLU A 10 -8.329 3.093 -15.129 1.00 2.20 C ATOM 169 OE1 GLU A 10 -7.252 3.397 -14.576 1.00 3.50 O ATOM 170 OE2 GLU A 10 -8.838 3.730 -16.074 1.00 3.12 O ATOM 0 H GLU A 10 -8.925 -0.215 -12.234 1.00 0.86 H new ATOM 0 HA GLU A 10 -7.253 1.901 -12.871 1.00 0.89 H new ATOM 0 HB2 GLU A 10 -10.202 1.387 -12.796 1.00 1.12 H new ATOM 0 HB3 GLU A 10 -9.699 3.064 -12.879 1.00 1.12 H new ATOM 0 HG2 GLU A 10 -8.497 0.976 -14.742 1.00 1.40 H new ATOM 0 HG3 GLU A 10 -10.021 1.752 -15.126 1.00 1.40 H new ATOM 177 N GLU A 11 -8.811 2.283 -9.987 1.00 0.67 N ATOM 178 CA GLU A 11 -8.780 3.015 -8.739 1.00 0.68 C ATOM 179 C GLU A 11 -7.391 2.983 -8.130 1.00 0.55 C ATOM 180 O GLU A 11 -6.834 4.018 -7.801 1.00 0.59 O ATOM 181 CB GLU A 11 -9.795 2.448 -7.743 1.00 0.81 C ATOM 182 CG GLU A 11 -11.134 3.161 -7.881 1.00 1.27 C ATOM 183 CD GLU A 11 -11.004 4.675 -7.729 1.00 1.11 C ATOM 184 OE1 GLU A 11 -10.129 5.098 -6.949 1.00 2.31 O ATOM 185 OE2 GLU A 11 -11.741 5.387 -8.443 1.00 1.53 O ATOM 0 H GLU A 11 -9.466 1.501 -9.987 1.00 0.67 H new ATOM 0 HA GLU A 11 -9.046 4.049 -8.958 1.00 0.68 H new ATOM 0 HB2 GLU A 11 -9.926 1.380 -7.916 1.00 0.81 H new ATOM 0 HB3 GLU A 11 -9.419 2.562 -6.726 1.00 0.81 H new ATOM 0 HG2 GLU A 11 -11.566 2.932 -8.855 1.00 1.27 H new ATOM 0 HG3 GLU A 11 -11.825 2.781 -7.128 1.00 1.27 H new ATOM 192 N ILE A 12 -6.783 1.808 -8.005 1.00 0.51 N ATOM 193 CA ILE A 12 -5.450 1.721 -7.422 1.00 0.59 C ATOM 194 C ILE A 12 -4.471 2.585 -8.212 1.00 0.52 C ATOM 195 O ILE A 12 -3.677 3.338 -7.642 1.00 0.54 O ATOM 196 CB ILE A 12 -5.011 0.257 -7.393 1.00 0.79 C ATOM 197 CG1 ILE A 12 -5.975 -0.542 -6.513 1.00 0.94 C ATOM 198 CG2 ILE A 12 -3.588 0.108 -6.853 1.00 1.02 C ATOM 199 CD1 ILE A 12 -6.588 -1.673 -7.309 1.00 1.15 C ATOM 0 H ILE A 12 -7.184 0.916 -8.295 1.00 0.51 H new ATOM 0 HA ILE A 12 -5.466 2.099 -6.400 1.00 0.59 H new ATOM 0 HB ILE A 12 -5.026 -0.123 -8.415 1.00 0.79 H new ATOM 0 HG12 ILE A 12 -5.445 -0.941 -5.648 1.00 0.94 H new ATOM 0 HG13 ILE A 12 -6.759 0.112 -6.132 1.00 0.94 H new ATOM 0 HG21 ILE A 12 -3.310 -0.946 -6.847 1.00 1.02 H new ATOM 0 HG22 ILE A 12 -2.898 0.662 -7.489 1.00 1.02 H new ATOM 0 HG23 ILE A 12 -3.541 0.502 -5.838 1.00 1.02 H new ATOM 0 HD11 ILE A 12 -7.272 -2.236 -6.674 1.00 1.15 H new ATOM 0 HD12 ILE A 12 -7.134 -1.265 -8.159 1.00 1.15 H new ATOM 0 HD13 ILE A 12 -5.799 -2.334 -7.668 1.00 1.15 H new ATOM 211 N LYS A 13 -4.557 2.519 -9.537 1.00 0.53 N ATOM 212 CA LYS A 13 -3.739 3.329 -10.430 1.00 0.59 C ATOM 213 C LYS A 13 -4.391 4.688 -10.675 1.00 0.84 C ATOM 214 O LYS A 13 -4.188 5.292 -11.724 1.00 1.47 O ATOM 215 CB LYS A 13 -3.445 2.568 -11.728 1.00 0.60 C ATOM 216 CG LYS A 13 -4.714 2.267 -12.523 1.00 2.49 C ATOM 217 CD LYS A 13 -4.734 0.832 -13.059 1.00 2.09 C ATOM 218 CE LYS A 13 -4.087 0.770 -14.428 1.00 2.53 C ATOM 219 NZ LYS A 13 -5.086 0.374 -15.443 1.00 3.76 N ATOM 0 H LYS A 13 -5.202 1.897 -10.024 1.00 0.53 H new ATOM 0 HA LYS A 13 -2.778 3.525 -9.954 1.00 0.59 H new ATOM 0 HB2 LYS A 13 -2.763 3.154 -12.344 1.00 0.60 H new ATOM 0 HB3 LYS A 13 -2.937 1.633 -11.491 1.00 0.60 H new ATOM 0 HG2 LYS A 13 -5.585 2.428 -11.888 1.00 2.49 H new ATOM 0 HG3 LYS A 13 -4.793 2.965 -13.356 1.00 2.49 H new ATOM 0 HD2 LYS A 13 -4.206 0.172 -12.370 1.00 2.09 H new ATOM 0 HD3 LYS A 13 -5.762 0.474 -13.119 1.00 2.09 H new ATOM 0 HE2 LYS A 13 -3.663 1.741 -14.683 1.00 2.53 H new ATOM 0 HE3 LYS A 13 -3.264 0.056 -14.418 1.00 2.53 H new ATOM 0 HZ1 LYS A 13 -4.633 0.334 -16.378 1.00 3.76 H new ATOM 0 HZ2 LYS A 13 -5.471 -0.562 -15.204 1.00 3.76 H new ATOM 0 HZ3 LYS A 13 -5.858 1.071 -15.461 1.00 3.76 H new ATOM 233 N LYS A 14 -5.151 5.182 -9.702 1.00 0.62 N ATOM 234 CA LYS A 14 -5.786 6.486 -9.760 1.00 0.81 C ATOM 235 C LYS A 14 -5.182 7.408 -8.714 1.00 0.63 C ATOM 236 O LYS A 14 -5.274 8.624 -8.863 1.00 0.89 O ATOM 237 CB LYS A 14 -7.302 6.353 -9.550 1.00 1.11 C ATOM 238 CG LYS A 14 -8.104 7.089 -10.623 1.00 1.44 C ATOM 239 CD LYS A 14 -8.519 6.134 -11.751 1.00 2.16 C ATOM 240 CE LYS A 14 -9.599 6.772 -12.621 1.00 3.06 C ATOM 241 NZ LYS A 14 -9.367 6.508 -14.058 1.00 4.04 N ATOM 0 H LYS A 14 -5.343 4.675 -8.838 1.00 0.62 H new ATOM 0 HA LYS A 14 -5.613 6.917 -10.746 1.00 0.81 H new ATOM 0 HB2 LYS A 14 -7.576 5.298 -9.555 1.00 1.11 H new ATOM 0 HB3 LYS A 14 -7.566 6.746 -8.568 1.00 1.11 H new ATOM 0 HG2 LYS A 14 -8.991 7.537 -10.176 1.00 1.44 H new ATOM 0 HG3 LYS A 14 -7.508 7.904 -11.033 1.00 1.44 H new ATOM 0 HD2 LYS A 14 -7.652 5.885 -12.362 1.00 2.16 H new ATOM 0 HD3 LYS A 14 -8.889 5.200 -11.327 1.00 2.16 H new ATOM 0 HE2 LYS A 14 -10.576 6.384 -12.332 1.00 3.06 H new ATOM 0 HE3 LYS A 14 -9.619 7.848 -12.447 1.00 3.06 H new ATOM 0 HZ1 LYS A 14 -10.119 6.956 -14.619 1.00 4.04 H new ATOM 0 HZ2 LYS A 14 -8.446 6.900 -14.339 1.00 4.04 H new ATOM 0 HZ3 LYS A 14 -9.373 5.482 -14.228 1.00 4.04 H new ATOM 255 N HIS A 15 -4.574 6.852 -7.660 1.00 0.55 N ATOM 256 CA HIS A 15 -3.987 7.657 -6.611 1.00 0.64 C ATOM 257 C HIS A 15 -2.548 7.945 -6.983 1.00 1.10 C ATOM 258 O HIS A 15 -2.306 8.378 -8.101 1.00 2.75 O ATOM 259 CB HIS A 15 -4.108 6.941 -5.273 1.00 0.82 C ATOM 260 CG HIS A 15 -5.509 6.517 -4.986 1.00 0.88 C ATOM 261 ND1 HIS A 15 -6.414 7.233 -4.247 1.00 1.30 N ATOM 262 CD2 HIS A 15 -6.127 5.383 -5.429 1.00 0.98 C ATOM 263 CE1 HIS A 15 -7.564 6.544 -4.246 1.00 1.51 C ATOM 264 NE2 HIS A 15 -7.439 5.436 -4.979 1.00 1.28 N ATOM 0 H HIS A 15 -4.481 5.846 -7.521 1.00 0.55 H new ATOM 0 HA HIS A 15 -4.514 8.605 -6.507 1.00 0.64 H new ATOM 0 HB2 HIS A 15 -3.458 6.066 -5.271 1.00 0.82 H new ATOM 0 HB3 HIS A 15 -3.759 7.600 -4.478 1.00 0.82 H new ATOM 0 HD2 HIS A 15 -5.680 4.595 -6.017 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -8.463 6.843 -3.727 1.00 1.51 H new ATOM 0 HE2 HIS A 15 -8.172 4.754 -5.173 1.00 1.28 H new ATOM 272 N ASN A 16 -1.600 7.656 -6.078 1.00 0.80 N ATOM 273 CA ASN A 16 -0.177 7.825 -6.310 1.00 0.77 C ATOM 274 C ASN A 16 0.100 9.121 -7.048 1.00 0.99 C ATOM 275 O ASN A 16 0.587 9.125 -8.172 1.00 1.73 O ATOM 276 CB ASN A 16 0.400 6.632 -7.075 1.00 0.97 C ATOM 277 CG ASN A 16 -0.364 6.274 -8.340 1.00 1.41 C ATOM 278 OD1 ASN A 16 -1.434 5.512 -8.161 1.00 2.13 O flip ATOM 279 ND2 ASN A 16 -0.014 6.642 -9.453 1.00 2.46 N flip ATOM 0 H ASN A 16 -1.816 7.292 -5.150 1.00 0.80 H new ATOM 0 HA ASN A 16 0.317 7.874 -5.339 1.00 0.77 H new ATOM 0 HB2 ASN A 16 1.435 6.850 -7.339 1.00 0.97 H new ATOM 0 HB3 ASN A 16 0.415 5.764 -6.415 1.00 0.97 H new ATOM 0 HD21 ASN A 16 0.814 7.228 -9.559 1.00 2.46 H new ATOM 0 HD22 ASN A 16 -0.550 6.363 -10.275 1.00 2.46 H new ATOM 286 N HIS A 17 -0.209 10.241 -6.408 1.00 0.82 N ATOM 287 CA HIS A 17 -0.024 11.518 -7.070 1.00 1.40 C ATOM 288 C HIS A 17 0.729 12.451 -6.144 1.00 1.86 C ATOM 289 O HIS A 17 1.643 13.138 -6.581 1.00 3.52 O ATOM 290 CB HIS A 17 -1.380 12.082 -7.509 1.00 1.47 C ATOM 291 CG HIS A 17 -2.424 12.061 -6.427 1.00 1.61 C ATOM 292 ND1 HIS A 17 -2.471 12.925 -5.362 1.00 3.31 N ATOM 293 CD2 HIS A 17 -3.493 11.216 -6.334 1.00 1.91 C ATOM 294 CE1 HIS A 17 -3.552 12.605 -4.633 1.00 4.72 C ATOM 295 NE2 HIS A 17 -4.198 11.565 -5.180 1.00 3.89 N ATOM 0 H HIS A 17 -0.578 10.290 -5.458 1.00 0.82 H new ATOM 0 HA HIS A 17 0.572 11.398 -7.975 1.00 1.40 H new ATOM 0 HB2 HIS A 17 -1.243 13.108 -7.849 1.00 1.47 H new ATOM 0 HB3 HIS A 17 -1.743 11.509 -8.362 1.00 1.47 H new ATOM 0 HD2 HIS A 17 -3.746 10.425 -7.024 1.00 1.91 H new ATOM 0 HE1 HIS A 17 -3.859 13.114 -3.731 1.00 4.72 H new ATOM 0 HE2 HIS A 17 -5.041 11.116 -4.822 1.00 3.89 H new ATOM 303 N SER A 18 0.367 12.463 -4.858 1.00 1.30 N ATOM 304 CA SER A 18 1.026 13.286 -3.855 1.00 1.44 C ATOM 305 C SER A 18 0.259 13.165 -2.544 1.00 1.11 C ATOM 306 O SER A 18 0.742 12.609 -1.562 1.00 2.04 O ATOM 307 CB SER A 18 1.074 14.747 -4.333 1.00 2.05 C ATOM 308 OG SER A 18 1.276 15.628 -3.251 1.00 2.55 O ATOM 0 H SER A 18 -0.396 11.897 -4.487 1.00 1.30 H new ATOM 0 HA SER A 18 2.051 12.948 -3.700 1.00 1.44 H new ATOM 0 HB2 SER A 18 1.877 14.869 -5.060 1.00 2.05 H new ATOM 0 HB3 SER A 18 0.143 14.998 -4.841 1.00 2.05 H new ATOM 0 HG SER A 18 1.304 16.550 -3.581 1.00 2.55 H new ATOM 314 N LYS A 19 -0.992 13.623 -2.539 1.00 1.13 N ATOM 315 CA LYS A 19 -1.833 13.602 -1.360 1.00 1.01 C ATOM 316 C LYS A 19 -2.682 12.336 -1.353 1.00 1.04 C ATOM 317 O LYS A 19 -3.883 12.406 -1.121 1.00 1.69 O ATOM 318 CB LYS A 19 -2.662 14.896 -1.290 1.00 1.44 C ATOM 319 CG LYS A 19 -1.939 15.935 -0.423 1.00 2.73 C ATOM 320 CD LYS A 19 -2.921 17.008 0.071 1.00 3.16 C ATOM 321 CE LYS A 19 -2.704 17.290 1.564 1.00 4.63 C ATOM 322 NZ LYS A 19 -2.018 18.580 1.783 1.00 5.73 N ATOM 0 H LYS A 19 -1.446 14.020 -3.362 1.00 1.13 H new ATOM 0 HA LYS A 19 -1.224 13.572 -0.457 1.00 1.01 H new ATOM 0 HB2 LYS A 19 -2.818 15.292 -2.293 1.00 1.44 H new ATOM 0 HB3 LYS A 19 -3.647 14.685 -0.874 1.00 1.44 H new ATOM 0 HG2 LYS A 19 -1.472 15.443 0.430 1.00 2.73 H new ATOM 0 HG3 LYS A 19 -1.140 16.403 -0.998 1.00 2.73 H new ATOM 0 HD2 LYS A 19 -2.785 17.925 -0.502 1.00 3.16 H new ATOM 0 HD3 LYS A 19 -3.946 16.677 -0.097 1.00 3.16 H new ATOM 0 HE2 LYS A 19 -3.666 17.298 2.076 1.00 4.63 H new ATOM 0 HE3 LYS A 19 -2.115 16.485 2.004 1.00 4.63 H new ATOM 0 HZ1 LYS A 19 -1.889 18.736 2.803 1.00 5.73 H new ATOM 0 HZ2 LYS A 19 -1.089 18.563 1.315 1.00 5.73 H new ATOM 0 HZ3 LYS A 19 -2.592 19.350 1.385 1.00 5.73 H new ATOM 336 N SER A 20 -2.071 11.197 -1.680 1.00 0.82 N ATOM 337 CA SER A 20 -2.748 9.903 -1.689 1.00 0.80 C ATOM 338 C SER A 20 -1.793 8.836 -2.212 1.00 0.79 C ATOM 339 O SER A 20 -1.543 8.745 -3.416 1.00 1.54 O ATOM 340 CB SER A 20 -4.003 9.959 -2.559 1.00 0.94 C ATOM 341 OG SER A 20 -5.131 9.503 -1.854 1.00 1.50 O ATOM 0 H SER A 20 -1.088 11.147 -1.947 1.00 0.82 H new ATOM 0 HA SER A 20 -3.050 9.653 -0.672 1.00 0.80 H new ATOM 0 HB2 SER A 20 -4.170 10.982 -2.895 1.00 0.94 H new ATOM 0 HB3 SER A 20 -3.858 9.350 -3.451 1.00 0.94 H new ATOM 0 HG SER A 20 -5.941 9.698 -2.371 1.00 1.50 H new ATOM 347 N THR A 21 -1.215 8.048 -1.315 1.00 0.44 N ATOM 348 CA THR A 21 -0.222 7.055 -1.642 1.00 0.36 C ATOM 349 C THR A 21 -0.871 5.708 -1.446 1.00 0.28 C ATOM 350 O THR A 21 -0.950 5.203 -0.337 1.00 0.43 O ATOM 351 CB THR A 21 1.023 7.273 -0.787 1.00 0.44 C ATOM 352 OG1 THR A 21 1.448 8.602 -0.992 1.00 0.77 O ATOM 353 CG2 THR A 21 2.164 6.359 -1.207 1.00 0.32 C ATOM 0 H THR A 21 -1.434 8.089 -0.320 1.00 0.44 H new ATOM 0 HA THR A 21 0.119 7.124 -2.675 1.00 0.36 H new ATOM 0 HB THR A 21 0.773 7.063 0.253 1.00 0.44 H new ATOM 0 HG1 THR A 21 2.287 8.603 -1.498 1.00 0.77 H new ATOM 0 HG21 THR A 21 3.031 6.545 -0.574 1.00 0.32 H new ATOM 0 HG22 THR A 21 1.855 5.319 -1.102 1.00 0.32 H new ATOM 0 HG23 THR A 21 2.425 6.557 -2.247 1.00 0.32 H new ATOM 361 N TRP A 22 -1.382 5.137 -2.527 1.00 0.31 N ATOM 362 CA TRP A 22 -1.984 3.825 -2.440 1.00 0.35 C ATOM 363 C TRP A 22 -0.943 2.792 -2.790 1.00 0.28 C ATOM 364 O TRP A 22 0.084 3.144 -3.348 1.00 0.33 O ATOM 365 CB TRP A 22 -3.208 3.786 -3.336 1.00 0.52 C ATOM 366 CG TRP A 22 -4.441 4.287 -2.653 1.00 0.44 C ATOM 367 CD1 TRP A 22 -4.523 5.216 -1.671 1.00 0.54 C ATOM 368 CD2 TRP A 22 -5.796 3.827 -2.863 1.00 0.44 C ATOM 369 NE1 TRP A 22 -5.837 5.380 -1.281 1.00 0.50 N ATOM 370 CE2 TRP A 22 -6.672 4.564 -2.015 1.00 0.53 C ATOM 371 CE3 TRP A 22 -6.358 2.883 -3.742 1.00 0.56 C ATOM 372 CZ2 TRP A 22 -8.060 4.392 -2.063 1.00 0.74 C ATOM 373 CZ3 TRP A 22 -7.746 2.704 -3.812 1.00 0.80 C ATOM 374 CH2 TRP A 22 -8.585 3.470 -2.986 1.00 0.89 C ATOM 0 H TRP A 22 -1.390 5.556 -3.457 1.00 0.31 H new ATOM 0 HA TRP A 22 -2.327 3.600 -1.430 1.00 0.35 H new ATOM 0 HB2 TRP A 22 -3.021 4.387 -4.226 1.00 0.52 H new ATOM 0 HB3 TRP A 22 -3.374 2.763 -3.672 1.00 0.52 H new ATOM 0 HD1 TRP A 22 -3.683 5.751 -1.254 1.00 0.54 H new ATOM 0 HE1 TRP A 22 -6.148 6.018 -0.549 1.00 0.50 H new ATOM 0 HE3 TRP A 22 -5.711 2.289 -4.371 1.00 0.56 H new ATOM 0 HZ2 TRP A 22 -8.711 4.953 -1.408 1.00 0.74 H new ATOM 0 HZ3 TRP A 22 -8.168 1.982 -4.496 1.00 0.80 H new ATOM 0 HH2 TRP A 22 -9.655 3.348 -3.061 1.00 0.89 H new ATOM 385 N LEU A 23 -1.176 1.532 -2.454 1.00 0.31 N ATOM 386 CA LEU A 23 -0.275 0.449 -2.801 1.00 0.41 C ATOM 387 C LEU A 23 -0.991 -0.859 -2.507 1.00 0.48 C ATOM 388 O LEU A 23 -1.948 -0.893 -1.731 1.00 0.56 O ATOM 389 CB LEU A 23 1.080 0.614 -2.082 1.00 0.47 C ATOM 390 CG LEU A 23 0.988 0.945 -0.589 1.00 0.53 C ATOM 391 CD1 LEU A 23 0.684 -0.309 0.188 1.00 0.71 C ATOM 392 CD2 LEU A 23 2.318 1.524 -0.102 1.00 0.62 C ATOM 0 H LEU A 23 -1.999 1.233 -1.931 1.00 0.31 H new ATOM 0 HA LEU A 23 -0.023 0.458 -3.861 1.00 0.41 H new ATOM 0 HB2 LEU A 23 1.650 -0.307 -2.199 1.00 0.47 H new ATOM 0 HB3 LEU A 23 1.644 1.403 -2.579 1.00 0.47 H new ATOM 0 HG LEU A 23 0.194 1.676 -0.436 1.00 0.53 H new ATOM 0 HD11 LEU A 23 0.619 -0.072 1.250 1.00 0.71 H new ATOM 0 HD12 LEU A 23 -0.265 -0.725 -0.150 1.00 0.71 H new ATOM 0 HD13 LEU A 23 1.478 -1.038 0.027 1.00 0.71 H new ATOM 0 HD21 LEU A 23 2.246 1.757 0.960 1.00 0.62 H new ATOM 0 HD22 LEU A 23 3.112 0.794 -0.260 1.00 0.62 H new ATOM 0 HD23 LEU A 23 2.545 2.433 -0.659 1.00 0.62 H new ATOM 404 N ILE A 24 -0.531 -1.932 -3.131 1.00 0.46 N ATOM 405 CA ILE A 24 -1.100 -3.246 -2.976 1.00 0.51 C ATOM 406 C ILE A 24 -0.081 -4.060 -2.190 1.00 0.54 C ATOM 407 O ILE A 24 1.020 -4.338 -2.662 1.00 0.58 O ATOM 408 CB ILE A 24 -1.429 -3.876 -4.339 1.00 0.60 C ATOM 409 CG1 ILE A 24 -2.394 -2.955 -5.088 1.00 0.66 C ATOM 410 CG2 ILE A 24 -2.096 -5.248 -4.149 1.00 0.79 C ATOM 411 CD1 ILE A 24 -2.818 -3.526 -6.441 1.00 1.64 C ATOM 0 H ILE A 24 0.264 -1.905 -3.770 1.00 0.46 H new ATOM 0 HA ILE A 24 -2.050 -3.210 -2.442 1.00 0.51 H new ATOM 0 HB ILE A 24 -0.506 -4.006 -4.904 1.00 0.60 H new ATOM 0 HG12 ILE A 24 -3.279 -2.786 -4.475 1.00 0.66 H new ATOM 0 HG13 ILE A 24 -1.921 -1.985 -5.239 1.00 0.66 H new ATOM 0 HG21 ILE A 24 -2.323 -5.681 -5.124 1.00 0.79 H new ATOM 0 HG22 ILE A 24 -1.420 -5.909 -3.607 1.00 0.79 H new ATOM 0 HG23 ILE A 24 -3.019 -5.128 -3.582 1.00 0.79 H new ATOM 0 HD11 ILE A 24 -3.502 -2.833 -6.930 1.00 1.64 H new ATOM 0 HD12 ILE A 24 -1.938 -3.669 -7.067 1.00 1.64 H new ATOM 0 HD13 ILE A 24 -3.317 -4.484 -6.292 1.00 1.64 H new ATOM 423 N LEU A 25 -0.428 -4.394 -0.953 1.00 0.62 N ATOM 424 CA LEU A 25 0.405 -5.216 -0.107 1.00 0.66 C ATOM 425 C LEU A 25 -0.400 -6.428 0.288 1.00 0.84 C ATOM 426 O LEU A 25 -0.988 -6.454 1.359 1.00 1.33 O ATOM 427 CB LEU A 25 0.903 -4.425 1.098 1.00 0.61 C ATOM 428 CG LEU A 25 2.084 -3.530 0.744 1.00 0.49 C ATOM 429 CD1 LEU A 25 2.274 -2.528 1.864 1.00 0.61 C ATOM 430 CD2 LEU A 25 3.353 -4.336 0.578 1.00 0.60 C ATOM 0 H LEU A 25 -1.300 -4.098 -0.514 1.00 0.62 H new ATOM 0 HA LEU A 25 1.300 -5.540 -0.639 1.00 0.66 H new ATOM 0 HB2 LEU A 25 0.091 -3.814 1.492 1.00 0.61 H new ATOM 0 HB3 LEU A 25 1.195 -5.115 1.889 1.00 0.61 H new ATOM 0 HG LEU A 25 1.877 -3.027 -0.201 1.00 0.49 H new ATOM 0 HD11 LEU A 25 3.116 -1.876 1.630 1.00 0.61 H new ATOM 0 HD12 LEU A 25 1.370 -1.928 1.973 1.00 0.61 H new ATOM 0 HD13 LEU A 25 2.473 -3.057 2.796 1.00 0.61 H new ATOM 0 HD21 LEU A 25 4.177 -3.669 0.326 1.00 0.60 H new ATOM 0 HD22 LEU A 25 3.579 -4.855 1.509 1.00 0.60 H new ATOM 0 HD23 LEU A 25 3.219 -5.065 -0.221 1.00 0.60 H new ATOM 442 N HIS A 26 -0.423 -7.434 -0.580 1.00 0.69 N ATOM 443 CA HIS A 26 -1.077 -8.708 -0.323 1.00 0.78 C ATOM 444 C HIS A 26 -2.563 -8.568 -0.589 1.00 0.92 C ATOM 445 O HIS A 26 -3.313 -8.419 0.368 1.00 1.46 O ATOM 446 CB HIS A 26 -0.833 -9.218 1.118 1.00 0.79 C ATOM 447 CG HIS A 26 0.609 -9.154 1.546 1.00 1.04 C ATOM 448 ND1 HIS A 26 1.237 -8.158 2.253 1.00 1.69 N flip ATOM 449 CD2 HIS A 26 1.545 -10.113 1.258 1.00 1.35 C flip ATOM 450 CE1 HIS A 26 2.578 -8.515 2.389 1.00 2.27 C flip ATOM 451 NE2 HIS A 26 2.713 -9.701 1.779 1.00 2.04 N flip ATOM 0 H HIS A 26 0.021 -7.384 -1.497 1.00 0.69 H new ATOM 0 HA HIS A 26 -0.644 -9.449 -0.995 1.00 0.78 H new ATOM 0 HB2 HIS A 26 -1.435 -8.628 1.810 1.00 0.79 H new ATOM 0 HB3 HIS A 26 -1.180 -10.249 1.193 1.00 0.79 H new ATOM 0 HD1 HIS A 26 0.801 -7.310 2.614 1.00 1.69 H new ATOM 0 HD2 HIS A 26 1.375 -11.030 0.713 1.00 1.35 H new ATOM 0 HE1 HIS A 26 3.352 -7.950 2.886 1.00 2.27 H new ATOM 459 N HIS A 27 -2.984 -8.695 -1.863 1.00 0.80 N ATOM 460 CA HIS A 27 -4.375 -8.564 -2.301 1.00 0.89 C ATOM 461 C HIS A 27 -5.141 -7.625 -1.388 1.00 0.82 C ATOM 462 O HIS A 27 -6.189 -7.970 -0.873 1.00 1.06 O ATOM 463 CB HIS A 27 -5.058 -9.950 -2.377 1.00 1.10 C ATOM 464 CG HIS A 27 -4.813 -10.846 -1.182 1.00 2.03 C ATOM 465 ND1 HIS A 27 -3.597 -11.398 -0.852 1.00 2.39 N ATOM 466 CD2 HIS A 27 -5.722 -11.261 -0.241 1.00 3.64 C ATOM 467 CE1 HIS A 27 -3.759 -12.109 0.274 1.00 3.29 C ATOM 468 NE2 HIS A 27 -5.036 -12.059 0.686 1.00 4.08 N ATOM 0 H HIS A 27 -2.344 -8.897 -2.631 1.00 0.80 H new ATOM 0 HA HIS A 27 -4.379 -8.133 -3.302 1.00 0.89 H new ATOM 0 HB2 HIS A 27 -6.132 -9.804 -2.489 1.00 1.10 H new ATOM 0 HB3 HIS A 27 -4.710 -10.462 -3.274 1.00 1.10 H new ATOM 0 HD2 HIS A 27 -6.774 -11.017 -0.219 1.00 3.64 H new ATOM 0 HE1 HIS A 27 -2.971 -12.647 0.779 1.00 3.29 H new ATOM 0 HE2 HIS A 27 -5.430 -12.512 1.511 1.00 4.08 H new ATOM 476 N LYS A 28 -4.582 -6.440 -1.155 1.00 0.64 N ATOM 477 CA LYS A 28 -5.168 -5.457 -0.269 1.00 0.63 C ATOM 478 C LYS A 28 -4.741 -4.101 -0.766 1.00 0.50 C ATOM 479 O LYS A 28 -3.736 -4.002 -1.455 1.00 0.49 O ATOM 480 CB LYS A 28 -4.707 -5.704 1.172 1.00 0.70 C ATOM 481 CG LYS A 28 -5.755 -6.529 1.933 1.00 1.00 C ATOM 482 CD LYS A 28 -5.118 -7.515 2.916 1.00 1.38 C ATOM 483 CE LYS A 28 -6.134 -7.945 3.976 1.00 1.65 C ATOM 484 NZ LYS A 28 -6.789 -9.214 3.601 1.00 1.94 N ATOM 0 H LYS A 28 -3.705 -6.140 -1.581 1.00 0.64 H new ATOM 0 HA LYS A 28 -6.256 -5.523 -0.267 1.00 0.63 H new ATOM 0 HB2 LYS A 28 -3.752 -6.229 1.170 1.00 0.70 H new ATOM 0 HB3 LYS A 28 -4.546 -4.752 1.678 1.00 0.70 H new ATOM 0 HG2 LYS A 28 -6.419 -5.856 2.476 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -6.370 -7.077 1.220 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -4.753 -8.390 2.378 1.00 1.38 H new ATOM 0 HD3 LYS A 28 -4.256 -7.053 3.396 1.00 1.38 H new ATOM 0 HE2 LYS A 28 -5.634 -8.061 4.938 1.00 1.65 H new ATOM 0 HE3 LYS A 28 -6.887 -7.166 4.100 1.00 1.65 H new ATOM 0 HZ1 LYS A 28 -7.082 -9.721 4.461 1.00 1.94 H new ATOM 0 HZ2 LYS A 28 -7.625 -9.013 3.016 1.00 1.94 H new ATOM 0 HZ3 LYS A 28 -6.122 -9.803 3.062 1.00 1.94 H new ATOM 498 N VAL A 29 -5.476 -3.063 -0.411 1.00 0.50 N ATOM 499 CA VAL A 29 -5.235 -1.716 -0.837 1.00 0.45 C ATOM 500 C VAL A 29 -5.015 -0.930 0.436 1.00 0.49 C ATOM 501 O VAL A 29 -5.915 -0.825 1.262 1.00 0.55 O ATOM 502 CB VAL A 29 -6.446 -1.245 -1.638 1.00 0.37 C ATOM 503 CG1 VAL A 29 -6.475 0.262 -1.753 1.00 0.65 C ATOM 504 CG2 VAL A 29 -6.471 -1.845 -3.031 1.00 0.55 C ATOM 0 H VAL A 29 -6.285 -3.149 0.205 1.00 0.50 H new ATOM 0 HA VAL A 29 -4.369 -1.598 -1.489 1.00 0.45 H new ATOM 0 HB VAL A 29 -7.326 -1.585 -1.092 1.00 0.37 H new ATOM 0 HG11 VAL A 29 -7.349 0.566 -2.329 1.00 0.65 H new ATOM 0 HG12 VAL A 29 -6.526 0.702 -0.757 1.00 0.65 H new ATOM 0 HG13 VAL A 29 -5.571 0.606 -2.256 1.00 0.65 H new ATOM 0 HG21 VAL A 29 -7.349 -1.484 -3.567 1.00 0.55 H new ATOM 0 HG22 VAL A 29 -5.570 -1.551 -3.570 1.00 0.55 H new ATOM 0 HG23 VAL A 29 -6.512 -2.932 -2.958 1.00 0.55 H new ATOM 514 N TYR A 30 -3.818 -0.390 0.602 1.00 0.52 N ATOM 515 CA TYR A 30 -3.456 0.423 1.731 1.00 0.60 C ATOM 516 C TYR A 30 -3.219 1.856 1.294 1.00 0.54 C ATOM 517 O TYR A 30 -3.013 2.106 0.108 1.00 0.55 O ATOM 518 CB TYR A 30 -2.170 -0.167 2.274 1.00 0.72 C ATOM 519 CG TYR A 30 -2.291 -1.537 2.892 1.00 0.66 C ATOM 520 CD1 TYR A 30 -2.574 -1.664 4.256 1.00 2.07 C ATOM 521 CD2 TYR A 30 -2.140 -2.685 2.106 1.00 1.50 C ATOM 522 CE1 TYR A 30 -2.714 -2.930 4.842 1.00 2.05 C ATOM 523 CE2 TYR A 30 -2.254 -3.948 2.702 1.00 1.56 C ATOM 524 CZ TYR A 30 -2.501 -4.086 4.077 1.00 0.73 C ATOM 525 OH TYR A 30 -2.604 -5.317 4.651 1.00 0.85 O ATOM 0 H TYR A 30 -3.058 -0.514 -0.067 1.00 0.52 H new ATOM 0 HA TYR A 30 -4.246 0.434 2.482 1.00 0.60 H new ATOM 0 HB2 TYR A 30 -1.443 -0.217 1.463 1.00 0.72 H new ATOM 0 HB3 TYR A 30 -1.766 0.515 3.022 1.00 0.72 H new ATOM 0 HD1 TYR A 30 -2.686 -0.778 4.864 1.00 2.07 H new ATOM 0 HD2 TYR A 30 -1.937 -2.598 1.049 1.00 1.50 H new ATOM 0 HE1 TYR A 30 -2.986 -3.015 5.884 1.00 2.05 H new ATOM 0 HE2 TYR A 30 -2.150 -4.833 2.091 1.00 1.56 H new ATOM 0 HH TYR A 30 -2.427 -6.007 3.978 1.00 0.85 H new ATOM 535 N ASP A 31 -3.189 2.773 2.267 1.00 0.54 N ATOM 536 CA ASP A 31 -2.981 4.191 2.008 1.00 0.49 C ATOM 537 C ASP A 31 -1.804 4.680 2.826 1.00 0.60 C ATOM 538 O ASP A 31 -1.943 5.123 3.966 1.00 1.11 O ATOM 539 CB ASP A 31 -4.229 5.004 2.346 1.00 0.63 C ATOM 540 CG ASP A 31 -4.321 6.309 1.566 1.00 0.65 C ATOM 541 OD1 ASP A 31 -3.324 6.676 0.904 1.00 1.75 O ATOM 542 OD2 ASP A 31 -5.423 6.898 1.590 1.00 1.73 O ATOM 0 H ASP A 31 -3.309 2.547 3.254 1.00 0.54 H new ATOM 0 HA ASP A 31 -2.774 4.325 0.946 1.00 0.49 H new ATOM 0 HB2 ASP A 31 -5.114 4.402 2.141 1.00 0.63 H new ATOM 0 HB3 ASP A 31 -4.234 5.224 3.413 1.00 0.63 H new ATOM 547 N LEU A 32 -0.603 4.581 2.275 1.00 0.45 N ATOM 548 CA LEU A 32 0.585 5.010 2.979 1.00 0.68 C ATOM 549 C LEU A 32 0.833 6.483 2.728 1.00 0.70 C ATOM 550 O LEU A 32 1.968 6.893 2.535 1.00 1.20 O ATOM 551 CB LEU A 32 1.774 4.140 2.592 1.00 0.87 C ATOM 552 CG LEU A 32 1.602 2.653 2.950 1.00 0.49 C ATOM 553 CD1 LEU A 32 2.936 2.065 3.408 1.00 0.77 C ATOM 554 CD2 LEU A 32 0.543 2.386 4.017 1.00 0.81 C ATOM 0 H LEU A 32 -0.431 4.207 1.342 1.00 0.45 H new ATOM 0 HA LEU A 32 0.440 4.886 4.052 1.00 0.68 H new ATOM 0 HB2 LEU A 32 1.942 4.228 1.519 1.00 0.87 H new ATOM 0 HB3 LEU A 32 2.667 4.522 3.087 1.00 0.87 H new ATOM 0 HG LEU A 32 1.255 2.169 2.037 1.00 0.49 H new ATOM 0 HD11 LEU A 32 2.803 1.013 3.659 1.00 0.77 H new ATOM 0 HD12 LEU A 32 3.669 2.157 2.606 1.00 0.77 H new ATOM 0 HD13 LEU A 32 3.289 2.605 4.286 1.00 0.77 H new ATOM 0 HD21 LEU A 32 0.484 1.315 4.211 1.00 0.81 H new ATOM 0 HD22 LEU A 32 0.813 2.907 4.936 1.00 0.81 H new ATOM 0 HD23 LEU A 32 -0.425 2.745 3.667 1.00 0.81 H new ATOM 566 N THR A 33 -0.229 7.284 2.725 1.00 0.38 N ATOM 567 CA THR A 33 -0.147 8.716 2.493 1.00 0.35 C ATOM 568 C THR A 33 0.168 9.432 3.783 1.00 0.36 C ATOM 569 O THR A 33 1.105 10.218 3.853 1.00 0.43 O ATOM 570 CB THR A 33 -1.444 9.231 1.869 1.00 0.42 C ATOM 571 OG1 THR A 33 -1.062 9.831 0.655 1.00 1.05 O ATOM 572 CG2 THR A 33 -2.166 10.332 2.628 1.00 0.68 C ATOM 0 H THR A 33 -1.179 6.950 2.886 1.00 0.38 H new ATOM 0 HA THR A 33 0.661 8.918 1.789 1.00 0.35 H new ATOM 0 HB THR A 33 -2.120 8.377 1.822 1.00 0.42 H new ATOM 0 HG1 THR A 33 -1.172 10.803 0.722 1.00 1.05 H new ATOM 0 HG21 THR A 33 -3.070 10.614 2.088 1.00 0.68 H new ATOM 0 HG22 THR A 33 -2.434 9.973 3.622 1.00 0.68 H new ATOM 0 HG23 THR A 33 -1.513 11.200 2.719 1.00 0.68 H new ATOM 580 N LYS A 34 -0.616 9.157 4.824 1.00 0.38 N ATOM 581 CA LYS A 34 -0.400 9.799 6.103 1.00 0.42 C ATOM 582 C LYS A 34 0.753 9.114 6.821 1.00 0.39 C ATOM 583 O LYS A 34 1.117 9.517 7.917 1.00 0.44 O ATOM 584 CB LYS A 34 -1.690 9.768 6.935 1.00 0.52 C ATOM 585 CG LYS A 34 -2.112 11.192 7.315 1.00 1.31 C ATOM 586 CD LYS A 34 -2.772 11.230 8.697 1.00 1.69 C ATOM 587 CE LYS A 34 -4.129 11.934 8.632 1.00 3.22 C ATOM 588 NZ LYS A 34 -4.468 12.547 9.932 1.00 3.71 N ATOM 0 H LYS A 34 -1.396 8.500 4.801 1.00 0.38 H new ATOM 0 HA LYS A 34 -0.135 10.846 5.954 1.00 0.42 H new ATOM 0 HB2 LYS A 34 -2.485 9.285 6.367 1.00 0.52 H new ATOM 0 HB3 LYS A 34 -1.536 9.174 7.836 1.00 0.52 H new ATOM 0 HG2 LYS A 34 -1.240 11.845 7.309 1.00 1.31 H new ATOM 0 HG3 LYS A 34 -2.805 11.579 6.568 1.00 1.31 H new ATOM 0 HD2 LYS A 34 -2.902 10.214 9.071 1.00 1.69 H new ATOM 0 HD3 LYS A 34 -2.122 11.749 9.401 1.00 1.69 H new ATOM 0 HE2 LYS A 34 -4.108 12.701 7.858 1.00 3.22 H new ATOM 0 HE3 LYS A 34 -4.901 11.218 8.351 1.00 3.22 H new ATOM 0 HZ1 LYS A 34 -5.392 13.018 9.863 1.00 3.71 H new ATOM 0 HZ2 LYS A 34 -4.509 11.809 10.664 1.00 3.71 H new ATOM 0 HZ3 LYS A 34 -3.741 13.246 10.186 1.00 3.71 H new ATOM 602 N PHE A 35 1.308 8.075 6.200 1.00 0.36 N ATOM 603 CA PHE A 35 2.412 7.329 6.729 1.00 0.38 C ATOM 604 C PHE A 35 3.699 7.686 6.023 1.00 0.36 C ATOM 605 O PHE A 35 4.749 7.284 6.498 1.00 0.38 O ATOM 606 CB PHE A 35 2.148 5.851 6.491 1.00 0.49 C ATOM 607 CG PHE A 35 3.036 4.933 7.298 1.00 0.35 C ATOM 608 CD1 PHE A 35 3.323 5.203 8.647 1.00 1.37 C ATOM 609 CD2 PHE A 35 3.551 3.775 6.709 1.00 1.40 C ATOM 610 CE1 PHE A 35 4.106 4.318 9.404 1.00 1.42 C ATOM 611 CE2 PHE A 35 4.338 2.898 7.469 1.00 1.34 C ATOM 612 CZ PHE A 35 4.640 3.175 8.807 1.00 0.38 C ATOM 0 H PHE A 35 0.984 7.733 5.295 1.00 0.36 H new ATOM 0 HA PHE A 35 2.510 7.559 7.790 1.00 0.38 H new ATOM 0 HB2 PHE A 35 1.107 5.635 6.729 1.00 0.49 H new ATOM 0 HB3 PHE A 35 2.284 5.634 5.432 1.00 0.49 H new ATOM 0 HD1 PHE A 35 2.937 6.101 9.106 1.00 1.37 H new ATOM 0 HD2 PHE A 35 3.344 3.556 5.672 1.00 1.40 H new ATOM 0 HE1 PHE A 35 4.295 4.521 10.448 1.00 1.42 H new ATOM 0 HE2 PHE A 35 4.717 1.995 7.015 1.00 1.34 H new ATOM 0 HZ PHE A 35 5.279 2.512 9.371 1.00 0.38 H new ATOM 622 N LEU A 36 3.624 8.402 4.896 1.00 0.35 N ATOM 623 CA LEU A 36 4.794 8.842 4.158 1.00 0.40 C ATOM 624 C LEU A 36 5.833 9.386 5.108 1.00 0.42 C ATOM 625 O LEU A 36 6.844 8.736 5.349 1.00 0.44 O ATOM 626 CB LEU A 36 4.374 9.865 3.081 1.00 0.45 C ATOM 627 CG LEU A 36 3.971 9.283 1.720 1.00 0.61 C ATOM 628 CD1 LEU A 36 3.787 10.389 0.690 1.00 1.15 C ATOM 629 CD2 LEU A 36 4.999 8.283 1.224 1.00 0.83 C ATOM 0 H LEU A 36 2.741 8.690 4.475 1.00 0.35 H new ATOM 0 HA LEU A 36 5.251 7.998 3.642 1.00 0.40 H new ATOM 0 HB2 LEU A 36 3.537 10.446 3.467 1.00 0.45 H new ATOM 0 HB3 LEU A 36 5.200 10.560 2.927 1.00 0.45 H new ATOM 0 HG LEU A 36 3.021 8.765 1.855 1.00 0.61 H new ATOM 0 HD11 LEU A 36 3.502 9.951 -0.267 1.00 1.15 H new ATOM 0 HD12 LEU A 36 3.006 11.071 1.025 1.00 1.15 H new ATOM 0 HD13 LEU A 36 4.722 10.937 0.574 1.00 1.15 H new ATOM 0 HD21 LEU A 36 4.686 7.888 0.258 1.00 0.83 H new ATOM 0 HD22 LEU A 36 5.965 8.776 1.118 1.00 0.83 H new ATOM 0 HD23 LEU A 36 5.086 7.465 1.939 1.00 0.83 H new ATOM 641 N GLU A 37 5.542 10.508 5.742 1.00 0.56 N ATOM 642 CA GLU A 37 6.480 11.112 6.677 1.00 0.67 C ATOM 643 C GLU A 37 6.234 10.584 8.087 1.00 0.63 C ATOM 644 O GLU A 37 6.393 11.290 9.079 1.00 1.00 O ATOM 645 CB GLU A 37 6.348 12.628 6.626 1.00 0.90 C ATOM 646 CG GLU A 37 6.729 13.159 5.241 1.00 1.45 C ATOM 647 CD GLU A 37 6.218 14.585 5.047 1.00 1.74 C ATOM 648 OE1 GLU A 37 6.451 15.412 5.958 1.00 2.35 O ATOM 649 OE2 GLU A 37 5.562 14.829 4.009 1.00 2.94 O ATOM 0 H GLU A 37 4.667 11.020 5.628 1.00 0.56 H new ATOM 0 HA GLU A 37 7.498 10.844 6.394 1.00 0.67 H new ATOM 0 HB2 GLU A 37 5.324 12.917 6.862 1.00 0.90 H new ATOM 0 HB3 GLU A 37 6.989 13.079 7.383 1.00 0.90 H new ATOM 0 HG2 GLU A 37 7.812 13.137 5.124 1.00 1.45 H new ATOM 0 HG3 GLU A 37 6.312 12.511 4.471 1.00 1.45 H new ATOM 656 N GLU A 38 5.800 9.334 8.184 1.00 0.51 N ATOM 657 CA GLU A 38 5.537 8.672 9.442 1.00 0.53 C ATOM 658 C GLU A 38 6.017 7.225 9.416 1.00 0.52 C ATOM 659 O GLU A 38 5.710 6.478 10.341 1.00 0.86 O ATOM 660 CB GLU A 38 4.043 8.793 9.793 1.00 0.77 C ATOM 661 CG GLU A 38 3.824 9.760 10.960 1.00 1.19 C ATOM 662 CD GLU A 38 2.764 9.230 11.929 1.00 1.30 C ATOM 663 OE1 GLU A 38 3.135 8.380 12.769 1.00 1.88 O ATOM 664 OE2 GLU A 38 1.602 9.682 11.829 1.00 2.37 O ATOM 0 H GLU A 38 5.619 8.746 7.371 1.00 0.51 H new ATOM 0 HA GLU A 38 6.104 9.166 10.231 1.00 0.53 H new ATOM 0 HB2 GLU A 38 3.489 9.140 8.921 1.00 0.77 H new ATOM 0 HB3 GLU A 38 3.647 7.811 10.052 1.00 0.77 H new ATOM 0 HG2 GLU A 38 4.763 9.910 11.492 1.00 1.19 H new ATOM 0 HG3 GLU A 38 3.516 10.733 10.576 1.00 1.19 H new ATOM 671 N HIS A 39 6.794 6.826 8.400 1.00 0.43 N ATOM 672 CA HIS A 39 7.270 5.463 8.257 1.00 0.45 C ATOM 673 C HIS A 39 8.711 5.391 8.739 1.00 0.50 C ATOM 674 O HIS A 39 9.546 6.188 8.310 1.00 0.77 O ATOM 675 CB HIS A 39 7.097 4.959 6.830 1.00 0.58 C ATOM 676 CG HIS A 39 7.715 3.592 6.544 1.00 0.51 C ATOM 677 ND1 HIS A 39 8.740 3.417 5.671 1.00 0.72 N ATOM 678 CD2 HIS A 39 7.408 2.330 7.006 1.00 0.57 C ATOM 679 CE1 HIS A 39 9.038 2.134 5.561 1.00 0.80 C ATOM 680 NE2 HIS A 39 8.208 1.408 6.294 1.00 0.58 N ATOM 0 H HIS A 39 7.106 7.450 7.656 1.00 0.43 H new ATOM 0 HA HIS A 39 6.670 4.796 8.876 1.00 0.45 H new ATOM 0 HB2 HIS A 39 6.032 4.913 6.605 1.00 0.58 H new ATOM 0 HB3 HIS A 39 7.535 5.688 6.148 1.00 0.58 H new ATOM 0 HD1 HIS A 39 9.213 4.169 5.171 1.00 0.72 H new ATOM 0 HD2 HIS A 39 6.687 2.090 7.773 1.00 0.57 H new ATOM 0 HE1 HIS A 39 9.842 1.735 4.960 1.00 0.80 H new ATOM 688 N PRO A 40 9.007 4.451 9.644 1.00 0.66 N ATOM 689 CA PRO A 40 10.338 4.260 10.174 1.00 0.72 C ATOM 690 C PRO A 40 11.232 3.631 9.107 1.00 1.20 C ATOM 691 O PRO A 40 11.301 2.419 8.963 1.00 2.16 O ATOM 692 CB PRO A 40 10.168 3.398 11.427 1.00 0.98 C ATOM 693 CG PRO A 40 8.793 2.746 11.305 1.00 1.42 C ATOM 694 CD PRO A 40 8.066 3.498 10.205 1.00 1.13 C ATOM 0 HA PRO A 40 10.832 5.192 10.447 1.00 0.72 H new ATOM 0 HB2 PRO A 40 10.953 2.644 11.492 1.00 0.98 H new ATOM 0 HB3 PRO A 40 10.233 4.005 12.330 1.00 0.98 H new ATOM 0 HG2 PRO A 40 8.884 1.688 11.059 1.00 1.42 H new ATOM 0 HG3 PRO A 40 8.247 2.809 12.246 1.00 1.42 H new ATOM 0 HD2 PRO A 40 7.711 2.810 9.438 1.00 1.13 H new ATOM 0 HD3 PRO A 40 7.190 4.010 10.603 1.00 1.13 H new ATOM 702 N GLY A 41 11.903 4.462 8.317 1.00 0.81 N ATOM 703 CA GLY A 41 12.816 3.973 7.302 1.00 1.26 C ATOM 704 C GLY A 41 12.867 4.947 6.141 1.00 0.81 C ATOM 705 O GLY A 41 13.837 5.682 5.987 1.00 0.93 O ATOM 0 H GLY A 41 11.829 5.478 8.364 1.00 0.81 H new ATOM 0 HA2 GLY A 41 13.812 3.847 7.727 1.00 1.26 H new ATOM 0 HA3 GLY A 41 12.493 2.993 6.952 1.00 1.26 H new ATOM 709 N GLY A 42 11.813 4.960 5.331 1.00 0.65 N ATOM 710 CA GLY A 42 11.734 5.844 4.183 1.00 0.72 C ATOM 711 C GLY A 42 10.296 6.238 3.887 1.00 0.62 C ATOM 712 O GLY A 42 9.365 5.831 4.550 1.00 1.09 O ATOM 0 H GLY A 42 10.997 4.361 5.454 1.00 0.65 H new ATOM 0 HA2 GLY A 42 12.328 6.739 4.369 1.00 0.72 H new ATOM 0 HA3 GLY A 42 12.165 5.351 3.312 1.00 0.72 H new ATOM 716 N GLU A 43 10.096 7.044 2.872 1.00 0.63 N ATOM 717 CA GLU A 43 8.775 7.482 2.458 1.00 0.56 C ATOM 718 C GLU A 43 8.666 7.438 0.943 1.00 0.45 C ATOM 719 O GLU A 43 7.640 7.076 0.377 1.00 0.41 O ATOM 720 CB GLU A 43 8.540 8.896 2.970 1.00 0.71 C ATOM 721 CG GLU A 43 9.353 9.950 2.222 1.00 1.00 C ATOM 722 CD GLU A 43 9.230 11.320 2.875 1.00 1.86 C ATOM 723 OE1 GLU A 43 9.306 11.369 4.121 1.00 3.22 O ATOM 724 OE2 GLU A 43 9.095 12.294 2.103 1.00 2.52 O ATOM 0 H GLU A 43 10.852 7.421 2.300 1.00 0.63 H new ATOM 0 HA GLU A 43 8.017 6.819 2.874 1.00 0.56 H new ATOM 0 HB2 GLU A 43 7.480 9.135 2.883 1.00 0.71 H new ATOM 0 HB3 GLU A 43 8.791 8.938 4.030 1.00 0.71 H new ATOM 0 HG2 GLU A 43 10.401 9.651 2.196 1.00 1.00 H new ATOM 0 HG3 GLU A 43 9.012 10.007 1.188 1.00 1.00 H new ATOM 731 N GLU A 44 9.753 7.779 0.254 1.00 0.46 N ATOM 732 CA GLU A 44 9.719 7.805 -1.198 1.00 0.48 C ATOM 733 C GLU A 44 9.484 6.408 -1.734 1.00 0.45 C ATOM 734 O GLU A 44 8.871 6.246 -2.785 1.00 0.42 O ATOM 735 CB GLU A 44 11.044 8.322 -1.747 1.00 0.58 C ATOM 736 CG GLU A 44 12.083 7.194 -1.843 1.00 2.02 C ATOM 737 CD GLU A 44 13.468 7.738 -2.131 1.00 2.81 C ATOM 738 OE1 GLU A 44 13.663 8.206 -3.273 1.00 2.71 O ATOM 739 OE2 GLU A 44 14.293 7.684 -1.195 1.00 4.30 O ATOM 0 H GLU A 44 10.648 8.035 0.671 1.00 0.46 H new ATOM 0 HA GLU A 44 8.910 8.465 -1.511 1.00 0.48 H new ATOM 0 HB2 GLU A 44 10.886 8.760 -2.733 1.00 0.58 H new ATOM 0 HB3 GLU A 44 11.423 9.115 -1.103 1.00 0.58 H new ATOM 0 HG2 GLU A 44 12.099 6.632 -0.909 1.00 2.02 H new ATOM 0 HG3 GLU A 44 11.794 6.497 -2.630 1.00 2.02 H new ATOM 746 N VAL A 45 9.977 5.400 -1.004 1.00 0.49 N ATOM 747 CA VAL A 45 9.784 4.016 -1.390 1.00 0.48 C ATOM 748 C VAL A 45 8.292 3.722 -1.503 1.00 0.46 C ATOM 749 O VAL A 45 7.850 2.927 -2.331 1.00 0.49 O ATOM 750 CB VAL A 45 10.457 3.099 -0.369 1.00 0.55 C ATOM 751 CG1 VAL A 45 11.976 3.183 -0.500 1.00 0.95 C ATOM 752 CG2 VAL A 45 10.050 3.430 1.068 1.00 1.03 C ATOM 0 H VAL A 45 10.511 5.527 -0.144 1.00 0.49 H new ATOM 0 HA VAL A 45 10.242 3.833 -2.362 1.00 0.48 H new ATOM 0 HB VAL A 45 10.121 2.085 -0.585 1.00 0.55 H new ATOM 0 HG11 VAL A 45 12.441 2.525 0.234 1.00 0.95 H new ATOM 0 HG12 VAL A 45 12.272 2.876 -1.503 1.00 0.95 H new ATOM 0 HG13 VAL A 45 12.300 4.209 -0.324 1.00 0.95 H new ATOM 0 HG21 VAL A 45 10.555 2.751 1.755 1.00 1.03 H new ATOM 0 HG22 VAL A 45 10.334 4.457 1.299 1.00 1.03 H new ATOM 0 HG23 VAL A 45 8.971 3.319 1.175 1.00 1.03 H new ATOM 762 N LEU A 46 7.504 4.447 -0.710 1.00 0.43 N ATOM 763 CA LEU A 46 6.054 4.226 -0.715 1.00 0.41 C ATOM 764 C LEU A 46 5.456 4.747 -2.020 1.00 0.38 C ATOM 765 O LEU A 46 4.410 4.294 -2.479 1.00 0.47 O ATOM 766 CB LEU A 46 5.407 4.905 0.495 1.00 0.44 C ATOM 767 CG LEU A 46 6.145 4.699 1.831 1.00 0.50 C ATOM 768 CD1 LEU A 46 5.275 5.119 3.022 1.00 0.78 C ATOM 769 CD2 LEU A 46 6.622 3.256 2.016 1.00 0.54 C ATOM 0 H LEU A 46 7.830 5.173 -0.072 1.00 0.43 H new ATOM 0 HA LEU A 46 5.855 3.157 -0.646 1.00 0.41 H new ATOM 0 HB2 LEU A 46 5.337 5.975 0.298 1.00 0.44 H new ATOM 0 HB3 LEU A 46 4.388 4.533 0.599 1.00 0.44 H new ATOM 0 HG LEU A 46 7.026 5.340 1.795 1.00 0.50 H new ATOM 0 HD11 LEU A 46 5.826 4.961 3.949 1.00 0.78 H new ATOM 0 HD12 LEU A 46 5.016 6.174 2.929 1.00 0.78 H new ATOM 0 HD13 LEU A 46 4.363 4.522 3.035 1.00 0.78 H new ATOM 0 HD21 LEU A 46 7.136 3.163 2.973 1.00 0.54 H new ATOM 0 HD22 LEU A 46 5.764 2.584 1.998 1.00 0.54 H new ATOM 0 HD23 LEU A 46 7.306 2.993 1.209 1.00 0.54 H new ATOM 781 N ARG A 47 6.161 5.682 -2.649 1.00 0.35 N ATOM 782 CA ARG A 47 5.816 6.212 -3.947 1.00 0.36 C ATOM 783 C ARG A 47 6.445 5.397 -5.075 1.00 0.37 C ATOM 784 O ARG A 47 5.955 5.435 -6.197 1.00 0.45 O ATOM 785 CB ARG A 47 6.299 7.649 -4.061 1.00 0.44 C ATOM 786 CG ARG A 47 5.182 8.555 -4.588 1.00 0.85 C ATOM 787 CD ARG A 47 5.680 9.989 -4.804 1.00 1.12 C ATOM 788 NE ARG A 47 6.773 10.045 -5.792 1.00 2.03 N ATOM 789 CZ ARG A 47 8.077 9.882 -5.517 1.00 3.09 C ATOM 790 NH1 ARG A 47 8.481 9.685 -4.262 1.00 3.76 N ATOM 791 NH2 ARG A 47 8.976 9.886 -6.499 1.00 4.28 N ATOM 0 H ARG A 47 7.006 6.096 -2.255 1.00 0.35 H new ATOM 0 HA ARG A 47 4.731 6.162 -4.043 1.00 0.36 H new ATOM 0 HB2 ARG A 47 6.633 8.004 -3.086 1.00 0.44 H new ATOM 0 HB3 ARG A 47 7.159 7.697 -4.729 1.00 0.44 H new ATOM 0 HG2 ARG A 47 4.800 8.155 -5.527 1.00 0.85 H new ATOM 0 HG3 ARG A 47 4.351 8.559 -3.882 1.00 0.85 H new ATOM 0 HD2 ARG A 47 4.853 10.614 -5.141 1.00 1.12 H new ATOM 0 HD3 ARG A 47 6.025 10.401 -3.856 1.00 1.12 H new ATOM 0 HE ARG A 47 6.518 10.222 -6.764 1.00 2.03 H new ATOM 0 HH11 ARG A 47 7.798 9.657 -3.505 1.00 3.76 H new ATOM 0 HH12 ARG A 47 9.473 9.562 -4.059 1.00 3.76 H new ATOM 0 HH21 ARG A 47 8.675 10.013 -7.465 1.00 4.28 H new ATOM 0 HH22 ARG A 47 9.966 9.762 -6.285 1.00 4.28 H new ATOM 805 N GLU A 48 7.520 4.664 -4.797 1.00 0.39 N ATOM 806 CA GLU A 48 8.173 3.833 -5.802 1.00 0.48 C ATOM 807 C GLU A 48 7.326 2.610 -6.108 1.00 0.49 C ATOM 808 O GLU A 48 7.533 1.944 -7.115 1.00 0.71 O ATOM 809 CB GLU A 48 9.562 3.402 -5.311 1.00 0.55 C ATOM 810 CG GLU A 48 10.670 4.197 -6.009 1.00 0.65 C ATOM 811 CD GLU A 48 11.504 3.288 -6.911 1.00 0.94 C ATOM 812 OE1 GLU A 48 11.027 3.005 -8.030 1.00 1.92 O ATOM 813 OE2 GLU A 48 12.600 2.886 -6.463 1.00 1.94 O ATOM 0 H GLU A 48 7.959 4.630 -3.877 1.00 0.39 H new ATOM 0 HA GLU A 48 8.287 4.417 -6.715 1.00 0.48 H new ATOM 0 HB2 GLU A 48 9.631 3.548 -4.233 1.00 0.55 H new ATOM 0 HB3 GLU A 48 9.702 2.337 -5.498 1.00 0.55 H new ATOM 0 HG2 GLU A 48 10.230 5.000 -6.601 1.00 0.65 H new ATOM 0 HG3 GLU A 48 11.312 4.666 -5.264 1.00 0.65 H new ATOM 820 N GLN A 49 6.353 2.318 -5.250 1.00 0.37 N ATOM 821 CA GLN A 49 5.464 1.189 -5.443 1.00 0.38 C ATOM 822 C GLN A 49 4.024 1.653 -5.414 1.00 0.34 C ATOM 823 O GLN A 49 3.116 0.827 -5.411 1.00 0.35 O ATOM 824 CB GLN A 49 5.690 0.170 -4.339 1.00 0.46 C ATOM 825 CG GLN A 49 7.158 -0.279 -4.287 1.00 0.55 C ATOM 826 CD GLN A 49 7.451 -1.409 -5.256 1.00 1.08 C ATOM 827 OE1 GLN A 49 6.560 -2.045 -5.795 1.00 1.91 O ATOM 828 NE2 GLN A 49 8.720 -1.677 -5.488 1.00 1.04 N ATOM 0 H GLN A 49 6.163 2.858 -4.406 1.00 0.37 H new ATOM 0 HA GLN A 49 5.673 0.733 -6.411 1.00 0.38 H new ATOM 0 HB2 GLN A 49 5.405 0.601 -3.379 1.00 0.46 H new ATOM 0 HB3 GLN A 49 5.048 -0.696 -4.503 1.00 0.46 H new ATOM 0 HG2 GLN A 49 7.803 0.569 -4.516 1.00 0.55 H new ATOM 0 HG3 GLN A 49 7.401 -0.600 -3.274 1.00 0.55 H new ATOM 0 HE21 GLN A 49 9.449 -1.133 -5.027 1.00 1.04 H new ATOM 0 HE22 GLN A 49 8.974 -2.429 -6.129 1.00 1.04 H new ATOM 837 N ALA A 50 3.815 2.970 -5.342 1.00 0.34 N ATOM 838 CA ALA A 50 2.504 3.563 -5.315 1.00 0.37 C ATOM 839 C ALA A 50 1.624 2.925 -6.385 1.00 0.38 C ATOM 840 O ALA A 50 2.112 2.585 -7.462 1.00 0.58 O ATOM 841 CB ALA A 50 2.624 5.048 -5.603 1.00 0.63 C ATOM 0 H ALA A 50 4.572 3.652 -5.301 1.00 0.34 H new ATOM 0 HA ALA A 50 2.058 3.403 -4.333 1.00 0.37 H new ATOM 0 HB1 ALA A 50 1.634 5.503 -5.584 1.00 0.63 H new ATOM 0 HB2 ALA A 50 3.253 5.516 -4.846 1.00 0.63 H new ATOM 0 HB3 ALA A 50 3.071 5.193 -6.586 1.00 0.63 H new ATOM 847 N GLY A 51 0.330 2.801 -6.103 1.00 0.32 N ATOM 848 CA GLY A 51 -0.640 2.137 -6.945 1.00 0.41 C ATOM 849 C GLY A 51 -0.063 0.871 -7.582 1.00 0.42 C ATOM 850 O GLY A 51 -0.352 0.572 -8.739 1.00 0.45 O ATOM 0 H GLY A 51 -0.079 3.177 -5.248 1.00 0.32 H new ATOM 0 HA2 GLY A 51 -1.519 1.879 -6.354 1.00 0.41 H new ATOM 0 HA3 GLY A 51 -0.971 2.820 -7.727 1.00 0.41 H new ATOM 854 N GLY A 52 0.769 0.139 -6.838 1.00 0.50 N ATOM 855 CA GLY A 52 1.512 -0.988 -7.356 1.00 0.56 C ATOM 856 C GLY A 52 1.800 -1.971 -6.237 1.00 0.57 C ATOM 857 O GLY A 52 1.584 -1.680 -5.065 1.00 0.57 O ATOM 0 H GLY A 52 0.940 0.322 -5.849 1.00 0.50 H new ATOM 0 HA2 GLY A 52 0.943 -1.478 -8.146 1.00 0.56 H new ATOM 0 HA3 GLY A 52 2.446 -0.646 -7.801 1.00 0.56 H new ATOM 861 N ASP A 53 2.258 -3.162 -6.607 1.00 0.69 N ATOM 862 CA ASP A 53 2.526 -4.230 -5.654 1.00 0.71 C ATOM 863 C ASP A 53 3.865 -3.971 -4.982 1.00 0.58 C ATOM 864 O ASP A 53 4.909 -4.279 -5.547 1.00 0.68 O ATOM 865 CB ASP A 53 2.533 -5.602 -6.354 1.00 0.87 C ATOM 866 CG ASP A 53 1.741 -6.693 -5.624 1.00 2.45 C ATOM 867 OD1 ASP A 53 1.099 -6.404 -4.590 1.00 3.77 O ATOM 868 OD2 ASP A 53 1.782 -7.841 -6.117 1.00 3.11 O ATOM 0 H ASP A 53 2.454 -3.413 -7.576 1.00 0.69 H new ATOM 0 HA ASP A 53 1.736 -4.245 -4.903 1.00 0.71 H new ATOM 0 HB2 ASP A 53 2.125 -5.485 -7.358 1.00 0.87 H new ATOM 0 HB3 ASP A 53 3.565 -5.933 -6.466 1.00 0.87 H new ATOM 873 N ALA A 54 3.843 -3.418 -3.771 1.00 0.50 N ATOM 874 CA ALA A 54 5.059 -3.159 -3.017 1.00 0.42 C ATOM 875 C ALA A 54 5.415 -4.381 -2.185 1.00 0.46 C ATOM 876 O ALA A 54 6.427 -4.372 -1.500 1.00 0.46 O ATOM 877 CB ALA A 54 4.869 -1.891 -2.160 1.00 0.41 C ATOM 0 H ALA A 54 2.987 -3.140 -3.291 1.00 0.50 H new ATOM 0 HA ALA A 54 5.896 -2.975 -3.691 1.00 0.42 H new ATOM 0 HB1 ALA A 54 5.779 -1.695 -1.594 1.00 0.41 H new ATOM 0 HB2 ALA A 54 4.655 -1.042 -2.809 1.00 0.41 H new ATOM 0 HB3 ALA A 54 4.038 -2.039 -1.471 1.00 0.41 H new ATOM 883 N THR A 55 4.591 -5.429 -2.223 1.00 0.55 N ATOM 884 CA THR A 55 4.745 -6.617 -1.422 1.00 0.62 C ATOM 885 C THR A 55 6.146 -7.144 -1.561 1.00 0.64 C ATOM 886 O THR A 55 6.792 -7.334 -0.547 1.00 0.78 O ATOM 887 CB THR A 55 3.708 -7.634 -1.889 1.00 0.69 C ATOM 888 OG1 THR A 55 2.422 -7.046 -1.849 1.00 1.00 O ATOM 889 CG2 THR A 55 3.694 -8.843 -0.974 1.00 1.08 C ATOM 0 H THR A 55 3.776 -5.463 -2.836 1.00 0.55 H new ATOM 0 HA THR A 55 4.584 -6.404 -0.365 1.00 0.62 H new ATOM 0 HB THR A 55 3.966 -7.942 -2.902 1.00 0.69 H new ATOM 0 HG1 THR A 55 2.113 -6.873 -2.763 1.00 1.00 H new ATOM 0 HG21 THR A 55 2.948 -9.556 -1.325 1.00 1.08 H new ATOM 0 HG22 THR A 55 4.677 -9.314 -0.979 1.00 1.08 H new ATOM 0 HG23 THR A 55 3.447 -8.529 0.040 1.00 1.08 H new ATOM 897 N GLU A 56 6.628 -7.310 -2.795 1.00 0.64 N ATOM 898 CA GLU A 56 7.985 -7.762 -3.048 1.00 0.65 C ATOM 899 C GLU A 56 8.980 -7.033 -2.175 1.00 0.59 C ATOM 900 O GLU A 56 9.782 -7.692 -1.544 1.00 0.75 O ATOM 901 CB GLU A 56 8.379 -7.528 -4.500 1.00 0.72 C ATOM 902 CG GLU A 56 7.623 -8.485 -5.415 1.00 1.56 C ATOM 903 CD GLU A 56 8.278 -8.543 -6.794 1.00 2.04 C ATOM 904 OE1 GLU A 56 9.304 -9.248 -6.909 1.00 2.73 O ATOM 905 OE2 GLU A 56 7.733 -7.902 -7.718 1.00 3.00 O ATOM 0 H GLU A 56 6.085 -7.134 -3.640 1.00 0.64 H new ATOM 0 HA GLU A 56 8.004 -8.828 -2.821 1.00 0.65 H new ATOM 0 HB2 GLU A 56 8.162 -6.498 -4.781 1.00 0.72 H new ATOM 0 HB3 GLU A 56 9.453 -7.672 -4.620 1.00 0.72 H new ATOM 0 HG2 GLU A 56 7.605 -9.481 -4.973 1.00 1.56 H new ATOM 0 HG3 GLU A 56 6.587 -8.161 -5.512 1.00 1.56 H new ATOM 912 N ASN A 57 8.911 -5.703 -2.100 1.00 0.52 N ATOM 913 CA ASN A 57 9.780 -4.918 -1.240 1.00 0.49 C ATOM 914 C ASN A 57 9.552 -5.265 0.214 1.00 0.47 C ATOM 915 O ASN A 57 10.482 -5.617 0.934 1.00 0.51 O ATOM 916 CB ASN A 57 9.486 -3.427 -1.382 1.00 0.52 C ATOM 917 CG ASN A 57 10.240 -2.825 -2.540 1.00 0.80 C ATOM 918 OD1 ASN A 57 10.105 -3.252 -3.676 1.00 2.08 O ATOM 919 ND2 ASN A 57 11.041 -1.812 -2.256 1.00 1.52 N ATOM 0 H ASN A 57 8.248 -5.144 -2.637 1.00 0.52 H new ATOM 0 HA ASN A 57 10.803 -5.143 -1.541 1.00 0.49 H new ATOM 0 HB2 ASN A 57 8.416 -3.278 -1.526 1.00 0.52 H new ATOM 0 HB3 ASN A 57 9.759 -2.912 -0.461 1.00 0.52 H new ATOM 0 HD21 ASN A 57 11.573 -1.359 -2.999 1.00 1.52 H new ATOM 0 HD22 ASN A 57 11.127 -1.484 -1.294 1.00 1.52 H new ATOM 926 N PHE A 58 8.307 -5.101 0.656 1.00 0.49 N ATOM 927 CA PHE A 58 7.943 -5.442 2.032 1.00 0.48 C ATOM 928 C PHE A 58 8.514 -6.803 2.461 1.00 0.48 C ATOM 929 O PHE A 58 8.931 -6.995 3.599 1.00 0.46 O ATOM 930 CB PHE A 58 6.418 -5.448 2.134 1.00 0.54 C ATOM 931 CG PHE A 58 5.873 -5.488 3.542 1.00 0.65 C ATOM 932 CD1 PHE A 58 5.899 -6.687 4.276 1.00 1.75 C ATOM 933 CD2 PHE A 58 5.332 -4.325 4.117 1.00 1.68 C ATOM 934 CE1 PHE A 58 5.413 -6.713 5.591 1.00 1.89 C ATOM 935 CE2 PHE A 58 4.834 -4.356 5.430 1.00 1.84 C ATOM 936 CZ PHE A 58 4.879 -5.546 6.168 1.00 1.22 C ATOM 0 H PHE A 58 7.540 -4.738 0.090 1.00 0.49 H new ATOM 0 HA PHE A 58 8.371 -4.699 2.705 1.00 0.48 H new ATOM 0 HB2 PHE A 58 6.032 -4.558 1.636 1.00 0.54 H new ATOM 0 HB3 PHE A 58 6.036 -6.310 1.588 1.00 0.54 H new ATOM 0 HD1 PHE A 58 6.293 -7.587 3.827 1.00 1.75 H new ATOM 0 HD2 PHE A 58 5.299 -3.407 3.549 1.00 1.68 H new ATOM 0 HE1 PHE A 58 5.449 -7.629 6.161 1.00 1.89 H new ATOM 0 HE2 PHE A 58 4.416 -3.463 5.871 1.00 1.84 H new ATOM 0 HZ PHE A 58 4.504 -5.568 7.180 1.00 1.22 H new ATOM 946 N GLU A 59 8.551 -7.752 1.544 1.00 0.57 N ATOM 947 CA GLU A 59 9.043 -9.090 1.793 1.00 0.63 C ATOM 948 C GLU A 59 10.556 -9.136 1.680 1.00 0.64 C ATOM 949 O GLU A 59 11.196 -9.810 2.473 1.00 0.69 O ATOM 950 CB GLU A 59 8.414 -10.049 0.778 1.00 0.78 C ATOM 951 CG GLU A 59 7.259 -10.812 1.432 1.00 1.04 C ATOM 952 CD GLU A 59 7.708 -12.196 1.903 1.00 1.27 C ATOM 953 OE1 GLU A 59 8.743 -12.262 2.600 1.00 2.19 O ATOM 954 OE2 GLU A 59 6.995 -13.169 1.571 1.00 2.10 O ATOM 0 H GLU A 59 8.233 -7.609 0.586 1.00 0.57 H new ATOM 0 HA GLU A 59 8.769 -9.388 2.805 1.00 0.63 H new ATOM 0 HB2 GLU A 59 8.051 -9.492 -0.086 1.00 0.78 H new ATOM 0 HB3 GLU A 59 9.164 -10.750 0.413 1.00 0.78 H new ATOM 0 HG2 GLU A 59 6.877 -10.243 2.279 1.00 1.04 H new ATOM 0 HG3 GLU A 59 6.439 -10.915 0.721 1.00 1.04 H new ATOM 961 N ASP A 60 11.127 -8.398 0.732 1.00 0.67 N ATOM 962 CA ASP A 60 12.548 -8.341 0.432 1.00 0.76 C ATOM 963 C ASP A 60 13.249 -8.032 1.728 1.00 0.66 C ATOM 964 O ASP A 60 14.016 -8.842 2.248 1.00 0.76 O ATOM 965 CB ASP A 60 12.889 -7.204 -0.553 1.00 0.94 C ATOM 966 CG ASP A 60 13.186 -7.642 -1.980 1.00 1.33 C ATOM 967 OD1 ASP A 60 13.040 -8.846 -2.277 1.00 1.84 O ATOM 968 OD2 ASP A 60 13.609 -6.746 -2.745 1.00 2.47 O ATOM 0 H ASP A 60 10.578 -7.792 0.122 1.00 0.67 H new ATOM 0 HA ASP A 60 12.853 -9.286 -0.017 1.00 0.76 H new ATOM 0 HB2 ASP A 60 12.056 -6.502 -0.573 1.00 0.94 H new ATOM 0 HB3 ASP A 60 13.754 -6.662 -0.170 1.00 0.94 H new ATOM 973 N VAL A 61 12.957 -6.833 2.254 1.00 0.71 N ATOM 974 CA VAL A 61 13.587 -6.458 3.497 1.00 0.79 C ATOM 975 C VAL A 61 13.112 -7.404 4.594 1.00 0.58 C ATOM 976 O VAL A 61 13.831 -7.644 5.568 1.00 0.71 O ATOM 977 CB VAL A 61 13.296 -4.989 3.830 1.00 1.06 C ATOM 978 CG1 VAL A 61 11.785 -4.774 3.974 1.00 1.56 C ATOM 979 CG2 VAL A 61 14.022 -4.499 5.098 1.00 2.66 C ATOM 0 H VAL A 61 12.319 -6.146 1.851 1.00 0.71 H new ATOM 0 HA VAL A 61 14.670 -6.547 3.410 1.00 0.79 H new ATOM 0 HB VAL A 61 13.681 -4.397 3.000 1.00 1.06 H new ATOM 0 HG11 VAL A 61 11.587 -3.729 4.210 1.00 1.56 H new ATOM 0 HG12 VAL A 61 11.290 -5.035 3.039 1.00 1.56 H new ATOM 0 HG13 VAL A 61 11.402 -5.406 4.775 1.00 1.56 H new ATOM 0 HG21 VAL A 61 13.774 -3.453 5.278 1.00 2.66 H new ATOM 0 HG22 VAL A 61 13.707 -5.099 5.952 1.00 2.66 H new ATOM 0 HG23 VAL A 61 15.099 -4.598 4.962 1.00 2.66 H new ATOM 989 N GLY A 62 11.896 -7.944 4.437 1.00 0.50 N ATOM 990 CA GLY A 62 11.424 -8.948 5.366 1.00 0.62 C ATOM 991 C GLY A 62 10.259 -8.341 6.109 1.00 1.02 C ATOM 992 O GLY A 62 9.153 -8.868 6.031 1.00 2.67 O ATOM 0 H GLY A 62 11.244 -7.702 3.691 1.00 0.50 H new ATOM 0 HA2 GLY A 62 11.117 -9.850 4.837 1.00 0.62 H new ATOM 0 HA3 GLY A 62 12.215 -9.237 6.058 1.00 0.62 H new ATOM 996 N HIS A 63 10.509 -7.223 6.810 1.00 0.57 N ATOM 997 CA HIS A 63 9.621 -6.650 7.820 1.00 0.45 C ATOM 998 C HIS A 63 9.229 -7.655 8.900 1.00 0.76 C ATOM 999 O HIS A 63 9.066 -8.853 8.678 1.00 1.39 O ATOM 1000 CB HIS A 63 8.327 -6.074 7.223 1.00 0.50 C ATOM 1001 CG HIS A 63 8.420 -4.746 6.522 1.00 0.44 C ATOM 1002 ND1 HIS A 63 8.608 -4.594 5.191 1.00 0.44 N ATOM 1003 CD2 HIS A 63 8.205 -3.498 7.025 1.00 0.44 C ATOM 1004 CE1 HIS A 63 8.541 -3.288 4.893 1.00 0.46 C ATOM 1005 NE2 HIS A 63 8.305 -2.564 5.998 1.00 0.43 N ATOM 0 H HIS A 63 11.363 -6.680 6.681 1.00 0.57 H new ATOM 0 HA HIS A 63 10.207 -5.845 8.263 1.00 0.45 H new ATOM 0 HB2 HIS A 63 7.929 -6.801 6.515 1.00 0.50 H new ATOM 0 HB3 HIS A 63 7.597 -5.980 8.027 1.00 0.50 H new ATOM 0 HD1 HIS A 63 8.773 -5.348 4.524 1.00 0.44 H new ATOM 0 HD2 HIS A 63 7.991 -3.269 8.059 1.00 0.44 H new ATOM 0 HE1 HIS A 63 8.660 -2.876 3.902 1.00 0.46 H new ATOM 1013 N SER A 64 8.983 -7.115 10.088 1.00 0.74 N ATOM 1014 CA SER A 64 8.494 -7.899 11.201 1.00 1.08 C ATOM 1015 C SER A 64 6.971 -7.818 11.287 1.00 0.88 C ATOM 1016 O SER A 64 6.296 -7.192 10.466 1.00 0.73 O ATOM 1017 CB SER A 64 9.134 -7.394 12.493 1.00 1.52 C ATOM 1018 OG SER A 64 10.536 -7.331 12.354 1.00 2.46 O ATOM 0 H SER A 64 9.118 -6.126 10.300 1.00 0.74 H new ATOM 0 HA SER A 64 8.765 -8.944 11.051 1.00 1.08 H new ATOM 0 HB2 SER A 64 8.742 -6.407 12.739 1.00 1.52 H new ATOM 0 HB3 SER A 64 8.873 -8.056 13.319 1.00 1.52 H new ATOM 0 HG SER A 64 10.933 -7.004 13.188 1.00 2.46 H new ATOM 1024 N THR A 65 6.412 -8.439 12.325 1.00 0.98 N ATOM 1025 CA THR A 65 4.986 -8.426 12.547 1.00 0.92 C ATOM 1026 C THR A 65 4.531 -7.054 13.021 1.00 0.72 C ATOM 1027 O THR A 65 3.487 -6.591 12.582 1.00 0.68 O ATOM 1028 CB THR A 65 4.656 -9.510 13.566 1.00 1.23 C ATOM 1029 OG1 THR A 65 4.842 -10.759 12.933 1.00 1.64 O ATOM 1030 CG2 THR A 65 3.216 -9.451 14.070 1.00 1.23 C ATOM 0 H THR A 65 6.940 -8.959 13.026 1.00 0.98 H new ATOM 0 HA THR A 65 4.455 -8.630 11.617 1.00 0.92 H new ATOM 0 HB THR A 65 5.307 -9.363 14.427 1.00 1.23 H new ATOM 0 HG1 THR A 65 4.639 -11.480 13.565 1.00 1.64 H new ATOM 0 HG21 THR A 65 3.050 -10.251 14.792 1.00 1.23 H new ATOM 0 HG22 THR A 65 3.037 -8.488 14.548 1.00 1.23 H new ATOM 0 HG23 THR A 65 2.531 -9.572 13.231 1.00 1.23 H new ATOM 1038 N ASP A 66 5.312 -6.374 13.860 1.00 0.79 N ATOM 1039 CA ASP A 66 4.957 -5.035 14.336 1.00 0.84 C ATOM 1040 C ASP A 66 4.583 -4.114 13.148 1.00 0.68 C ATOM 1041 O ASP A 66 3.696 -3.270 13.260 1.00 0.77 O ATOM 1042 CB ASP A 66 6.173 -4.414 15.049 1.00 1.12 C ATOM 1043 CG ASP A 66 5.950 -4.149 16.535 1.00 1.52 C ATOM 1044 OD1 ASP A 66 5.956 -5.148 17.287 1.00 2.54 O ATOM 1045 OD2 ASP A 66 5.830 -2.957 16.893 1.00 2.05 O ATOM 0 H ASP A 66 6.196 -6.728 14.225 1.00 0.79 H new ATOM 0 HA ASP A 66 4.107 -5.125 15.012 1.00 0.84 H new ATOM 0 HB2 ASP A 66 7.029 -5.079 14.933 1.00 1.12 H new ATOM 0 HB3 ASP A 66 6.430 -3.476 14.557 1.00 1.12 H new ATOM 1050 N ALA A 67 5.296 -4.283 12.007 1.00 0.55 N ATOM 1051 CA ALA A 67 5.262 -3.464 10.764 1.00 0.51 C ATOM 1052 C ALA A 67 3.903 -4.154 10.110 1.00 0.41 C ATOM 1053 O ALA A 67 2.922 -3.471 9.797 1.00 0.54 O ATOM 1054 CB ALA A 67 6.923 -3.376 10.132 1.00 0.85 C ATOM 0 H ALA A 67 5.960 -5.052 11.923 1.00 0.55 H new ATOM 0 HA ALA A 67 5.102 -2.390 10.664 1.00 0.51 H new ATOM 0 HB1 ALA A 67 6.934 -2.781 9.219 1.00 0.85 H new ATOM 0 HB2 ALA A 67 7.571 -2.911 10.875 1.00 0.85 H new ATOM 0 HB3 ALA A 67 7.283 -4.381 9.914 1.00 0.85 H new ATOM 1060 N ARG A 68 3.620 -5.494 10.107 1.00 0.40 N ATOM 1061 CA ARG A 68 2.363 -6.127 9.577 1.00 0.48 C ATOM 1062 C ARG A 68 1.077 -5.679 10.315 1.00 0.54 C ATOM 1063 O ARG A 68 -0.032 -5.842 9.794 1.00 0.66 O ATOM 1064 CB ARG A 68 2.392 -7.675 9.691 1.00 0.65 C ATOM 1065 CG ARG A 68 3.333 -8.274 8.649 1.00 1.18 C ATOM 1066 CD ARG A 68 2.744 -8.069 7.247 1.00 2.58 C ATOM 1067 NE ARG A 68 2.673 -9.324 6.498 1.00 2.89 N ATOM 1068 CZ ARG A 68 1.632 -10.160 6.540 1.00 3.47 C ATOM 1069 NH1 ARG A 68 0.564 -9.859 7.282 1.00 4.61 N ATOM 1070 NH2 ARG A 68 1.659 -11.296 5.849 1.00 3.70 N ATOM 0 H ARG A 68 4.274 -6.182 10.481 1.00 0.40 H new ATOM 0 HA ARG A 68 2.335 -5.797 8.539 1.00 0.48 H new ATOM 0 HB2 ARG A 68 2.716 -7.965 10.691 1.00 0.65 H new ATOM 0 HB3 ARG A 68 1.387 -8.074 9.553 1.00 0.65 H new ATOM 0 HG2 ARG A 68 4.313 -7.802 8.715 1.00 1.18 H new ATOM 0 HG3 ARG A 68 3.477 -9.337 8.842 1.00 1.18 H new ATOM 0 HD2 ARG A 68 1.746 -7.639 7.331 1.00 2.58 H new ATOM 0 HD3 ARG A 68 3.354 -7.352 6.698 1.00 2.58 H new ATOM 0 HE ARG A 68 3.466 -9.576 5.908 1.00 2.89 H new ATOM 0 HH11 ARG A 68 0.543 -8.991 7.817 1.00 4.61 H new ATOM 0 HH12 ARG A 68 -0.231 -10.497 7.314 1.00 4.61 H new ATOM 0 HH21 ARG A 68 2.476 -11.531 5.285 1.00 3.70 H new ATOM 0 HH22 ARG A 68 0.863 -11.933 5.883 1.00 3.70 H new ATOM 1084 N GLU A 69 1.216 -5.168 11.539 1.00 0.53 N ATOM 1085 CA GLU A 69 0.118 -4.688 12.359 1.00 0.63 C ATOM 1086 C GLU A 69 -0.265 -3.276 11.977 1.00 0.59 C ATOM 1087 O GLU A 69 -1.450 -3.008 11.821 1.00 0.63 O ATOM 1088 CB GLU A 69 0.505 -4.666 13.839 1.00 0.84 C ATOM 1089 CG GLU A 69 -0.169 -5.826 14.563 1.00 1.07 C ATOM 1090 CD GLU A 69 -0.192 -5.578 16.067 1.00 1.50 C ATOM 1091 OE1 GLU A 69 0.803 -5.954 16.722 1.00 2.46 O ATOM 1092 OE2 GLU A 69 -1.212 -5.021 16.532 1.00 2.06 O ATOM 0 H GLU A 69 2.124 -5.077 11.994 1.00 0.53 H new ATOM 0 HA GLU A 69 -0.716 -5.370 12.193 1.00 0.63 H new ATOM 0 HB2 GLU A 69 1.588 -4.739 13.943 1.00 0.84 H new ATOM 0 HB3 GLU A 69 0.205 -3.720 14.289 1.00 0.84 H new ATOM 0 HG2 GLU A 69 -1.187 -5.950 14.194 1.00 1.07 H new ATOM 0 HG3 GLU A 69 0.363 -6.753 14.350 1.00 1.07 H new ATOM 1099 N LEU A 70 0.701 -2.363 11.831 1.00 0.59 N ATOM 1100 CA LEU A 70 0.422 -1.013 11.401 1.00 0.69 C ATOM 1101 C LEU A 70 -0.338 -1.050 10.085 1.00 0.59 C ATOM 1102 O LEU A 70 -1.156 -0.182 9.826 1.00 0.71 O ATOM 1103 CB LEU A 70 1.737 -0.272 11.193 1.00 0.82 C ATOM 1104 CG LEU A 70 2.285 0.443 12.420 1.00 0.81 C ATOM 1105 CD1 LEU A 70 3.806 0.572 12.314 1.00 2.22 C ATOM 1106 CD2 LEU A 70 1.641 1.812 12.519 1.00 1.09 C ATOM 0 H LEU A 70 1.688 -2.549 12.009 1.00 0.59 H new ATOM 0 HA LEU A 70 -0.176 -0.505 12.158 1.00 0.69 H new ATOM 0 HB2 LEU A 70 2.485 -0.984 10.845 1.00 0.82 H new ATOM 0 HB3 LEU A 70 1.600 0.461 10.398 1.00 0.82 H new ATOM 0 HG LEU A 70 2.053 -0.130 13.318 1.00 0.81 H new ATOM 0 HD11 LEU A 70 4.190 1.085 13.196 1.00 2.22 H new ATOM 0 HD12 LEU A 70 4.252 -0.421 12.249 1.00 2.22 H new ATOM 0 HD13 LEU A 70 4.061 1.144 11.422 1.00 2.22 H new ATOM 0 HD21 LEU A 70 2.027 2.333 13.395 1.00 1.09 H new ATOM 0 HD22 LEU A 70 1.872 2.388 11.623 1.00 1.09 H new ATOM 0 HD23 LEU A 70 0.561 1.700 12.610 1.00 1.09 H new ATOM 1118 N SER A 71 -0.131 -2.063 9.247 1.00 0.50 N ATOM 1119 CA SER A 71 -0.956 -2.200 8.053 1.00 0.62 C ATOM 1120 C SER A 71 -2.451 -2.198 8.340 1.00 0.68 C ATOM 1121 O SER A 71 -3.265 -1.663 7.595 1.00 0.82 O ATOM 1122 CB SER A 71 -0.567 -3.456 7.299 1.00 0.75 C ATOM 1123 OG SER A 71 0.817 -3.645 7.414 1.00 1.50 O ATOM 0 H SER A 71 0.582 -2.783 9.368 1.00 0.50 H new ATOM 0 HA SER A 71 -0.764 -1.319 7.440 1.00 0.62 H new ATOM 0 HB2 SER A 71 -1.100 -4.317 7.702 1.00 0.75 H new ATOM 0 HB3 SER A 71 -0.849 -3.368 6.250 1.00 0.75 H new ATOM 0 HG SER A 71 1.078 -4.457 6.930 1.00 1.50 H new ATOM 1129 N LYS A 72 -2.837 -2.787 9.460 1.00 0.64 N ATOM 1130 CA LYS A 72 -4.217 -2.842 9.910 1.00 0.82 C ATOM 1131 C LYS A 72 -4.809 -1.456 10.161 1.00 0.92 C ATOM 1132 O LYS A 72 -6.033 -1.335 10.246 1.00 1.33 O ATOM 1133 CB LYS A 72 -4.289 -3.706 11.176 1.00 0.86 C ATOM 1134 CG LYS A 72 -5.648 -4.403 11.261 1.00 1.09 C ATOM 1135 CD LYS A 72 -5.477 -5.871 11.656 1.00 1.84 C ATOM 1136 CE LYS A 72 -5.075 -6.715 10.440 1.00 2.63 C ATOM 1137 NZ LYS A 72 -4.396 -7.959 10.858 1.00 3.97 N ATOM 0 H LYS A 72 -2.186 -3.250 10.094 1.00 0.64 H new ATOM 0 HA LYS A 72 -4.818 -3.287 9.117 1.00 0.82 H new ATOM 0 HB2 LYS A 72 -3.491 -4.448 11.165 1.00 0.86 H new ATOM 0 HB3 LYS A 72 -4.134 -3.085 12.058 1.00 0.86 H new ATOM 0 HG2 LYS A 72 -6.278 -3.895 11.991 1.00 1.09 H new ATOM 0 HG3 LYS A 72 -6.158 -4.337 10.300 1.00 1.09 H new ATOM 0 HD2 LYS A 72 -4.717 -5.958 12.433 1.00 1.84 H new ATOM 0 HD3 LYS A 72 -6.408 -6.251 12.077 1.00 1.84 H new ATOM 0 HE2 LYS A 72 -5.961 -6.960 9.854 1.00 2.63 H new ATOM 0 HE3 LYS A 72 -4.415 -6.136 9.794 1.00 2.63 H new ATOM 0 HZ1 LYS A 72 -4.135 -8.511 10.017 1.00 3.97 H new ATOM 0 HZ2 LYS A 72 -3.539 -7.722 11.397 1.00 3.97 H new ATOM 0 HZ3 LYS A 72 -5.036 -8.520 11.455 1.00 3.97 H new ATOM 1151 N THR A 73 -3.949 -0.439 10.231 1.00 0.67 N ATOM 1152 CA THR A 73 -4.264 0.968 10.387 1.00 0.85 C ATOM 1153 C THR A 73 -4.014 1.766 9.112 1.00 0.90 C ATOM 1154 O THR A 73 -3.888 2.988 9.163 1.00 1.43 O ATOM 1155 CB THR A 73 -3.529 1.554 11.597 1.00 0.92 C ATOM 1156 OG1 THR A 73 -4.212 2.724 11.959 1.00 1.52 O ATOM 1157 CG2 THR A 73 -2.073 1.959 11.356 1.00 1.47 C ATOM 0 H THR A 73 -2.943 -0.597 10.175 1.00 0.67 H new ATOM 0 HA THR A 73 -5.334 1.048 10.578 1.00 0.85 H new ATOM 0 HB THR A 73 -3.512 0.768 12.352 1.00 0.92 H new ATOM 0 HG1 THR A 73 -4.369 3.271 11.161 1.00 1.52 H new ATOM 0 HG21 THR A 73 -1.650 2.361 12.277 1.00 1.47 H new ATOM 0 HG22 THR A 73 -1.500 1.086 11.044 1.00 1.47 H new ATOM 0 HG23 THR A 73 -2.031 2.719 10.576 1.00 1.47 H new ATOM 1165 N PHE A 74 -3.925 1.080 7.980 1.00 0.58 N ATOM 1166 CA PHE A 74 -3.614 1.675 6.697 1.00 0.57 C ATOM 1167 C PHE A 74 -4.532 1.154 5.626 1.00 0.64 C ATOM 1168 O PHE A 74 -4.895 1.916 4.744 1.00 0.89 O ATOM 1169 CB PHE A 74 -2.165 1.354 6.324 1.00 0.54 C ATOM 1170 CG PHE A 74 -1.124 2.033 7.156 1.00 0.54 C ATOM 1171 CD1 PHE A 74 -1.362 3.314 7.681 1.00 1.81 C ATOM 1172 CD2 PHE A 74 0.100 1.387 7.381 1.00 1.60 C ATOM 1173 CE1 PHE A 74 -0.411 3.925 8.499 1.00 1.85 C ATOM 1174 CE2 PHE A 74 1.060 2.024 8.170 1.00 1.63 C ATOM 1175 CZ PHE A 74 0.785 3.258 8.754 1.00 0.74 C ATOM 0 H PHE A 74 -4.071 0.072 7.933 1.00 0.58 H new ATOM 0 HA PHE A 74 -3.750 2.754 6.775 1.00 0.57 H new ATOM 0 HB2 PHE A 74 -2.019 0.276 6.397 1.00 0.54 H new ATOM 0 HB3 PHE A 74 -2.007 1.627 5.281 1.00 0.54 H new ATOM 0 HD1 PHE A 74 -2.284 3.827 7.451 1.00 1.81 H new ATOM 0 HD2 PHE A 74 0.296 0.415 6.952 1.00 1.60 H new ATOM 0 HE1 PHE A 74 -0.599 4.899 8.927 1.00 1.85 H new ATOM 0 HE2 PHE A 74 2.021 1.557 8.328 1.00 1.63 H new ATOM 0 HZ PHE A 74 1.512 3.706 9.416 1.00 0.74 H new ATOM 1185 N ILE A 75 -4.871 -0.133 5.666 1.00 0.55 N ATOM 1186 CA ILE A 75 -5.726 -0.758 4.689 1.00 0.53 C ATOM 1187 C ILE A 75 -6.976 0.101 4.565 1.00 0.51 C ATOM 1188 O ILE A 75 -7.663 0.378 5.546 1.00 0.56 O ATOM 1189 CB ILE A 75 -5.988 -2.218 5.089 1.00 0.57 C ATOM 1190 CG1 ILE A 75 -5.677 -3.155 3.918 1.00 0.72 C ATOM 1191 CG2 ILE A 75 -7.419 -2.463 5.562 1.00 0.78 C ATOM 1192 CD1 ILE A 75 -5.536 -4.580 4.452 1.00 0.94 C ATOM 0 H ILE A 75 -4.549 -0.771 6.394 1.00 0.55 H new ATOM 0 HA ILE A 75 -5.267 -0.813 3.702 1.00 0.53 H new ATOM 0 HB ILE A 75 -5.326 -2.427 5.929 1.00 0.57 H new ATOM 0 HG12 ILE A 75 -6.473 -3.107 3.175 1.00 0.72 H new ATOM 0 HG13 ILE A 75 -4.758 -2.846 3.421 1.00 0.72 H new ATOM 0 HG21 ILE A 75 -7.539 -3.513 5.830 1.00 0.78 H new ATOM 0 HG22 ILE A 75 -7.626 -1.841 6.433 1.00 0.78 H new ATOM 0 HG23 ILE A 75 -8.115 -2.211 4.762 1.00 0.78 H new ATOM 0 HD11 ILE A 75 -5.314 -5.257 3.627 1.00 0.94 H new ATOM 0 HD12 ILE A 75 -4.726 -4.617 5.180 1.00 0.94 H new ATOM 0 HD13 ILE A 75 -6.467 -4.883 4.930 1.00 0.94 H new ATOM 1204 N ILE A 76 -7.253 0.540 3.353 1.00 0.50 N ATOM 1205 CA ILE A 76 -8.431 1.314 3.042 1.00 0.51 C ATOM 1206 C ILE A 76 -9.434 0.464 2.272 1.00 0.54 C ATOM 1207 O ILE A 76 -10.447 0.978 1.803 1.00 0.60 O ATOM 1208 CB ILE A 76 -8.030 2.619 2.341 1.00 0.47 C ATOM 1209 CG1 ILE A 76 -7.276 2.384 1.026 1.00 0.42 C ATOM 1210 CG2 ILE A 76 -7.156 3.448 3.262 1.00 0.50 C ATOM 1211 CD1 ILE A 76 -8.290 1.979 -0.016 1.00 0.70 C ATOM 0 H ILE A 76 -6.654 0.364 2.546 1.00 0.50 H new ATOM 0 HA ILE A 76 -8.944 1.612 3.956 1.00 0.51 H new ATOM 0 HB ILE A 76 -8.956 3.143 2.104 1.00 0.47 H new ATOM 0 HG12 ILE A 76 -6.752 3.289 0.718 1.00 0.42 H new ATOM 0 HG13 ILE A 76 -6.523 1.606 1.150 1.00 0.42 H new ATOM 0 HG21 ILE A 76 -6.874 4.373 2.760 1.00 0.50 H new ATOM 0 HG22 ILE A 76 -7.707 3.683 4.173 1.00 0.50 H new ATOM 0 HG23 ILE A 76 -6.258 2.885 3.516 1.00 0.50 H new ATOM 0 HD11 ILE A 76 -7.785 1.804 -0.966 1.00 0.70 H new ATOM 0 HD12 ILE A 76 -8.793 1.066 0.302 1.00 0.70 H new ATOM 0 HD13 ILE A 76 -9.025 2.775 -0.137 1.00 0.70 H new ATOM 1223 N GLY A 77 -9.176 -0.840 2.140 1.00 0.65 N ATOM 1224 CA GLY A 77 -10.043 -1.732 1.398 1.00 0.75 C ATOM 1225 C GLY A 77 -9.218 -2.713 0.599 1.00 0.56 C ATOM 1226 O GLY A 77 -8.029 -2.849 0.848 1.00 0.62 O ATOM 0 H GLY A 77 -8.360 -1.297 2.547 1.00 0.65 H new ATOM 0 HA2 GLY A 77 -10.697 -2.270 2.084 1.00 0.75 H new ATOM 0 HA3 GLY A 77 -10.685 -1.156 0.731 1.00 0.75 H new ATOM 1230 N GLU A 78 -9.844 -3.432 -0.326 1.00 0.62 N ATOM 1231 CA GLU A 78 -9.140 -4.372 -1.188 1.00 0.66 C ATOM 1232 C GLU A 78 -9.527 -4.110 -2.616 1.00 0.86 C ATOM 1233 O GLU A 78 -10.351 -3.243 -2.834 1.00 1.07 O ATOM 1234 CB GLU A 78 -9.484 -5.810 -0.822 1.00 0.61 C ATOM 1235 CG GLU A 78 -9.085 -6.078 0.628 1.00 1.92 C ATOM 1236 CD GLU A 78 -8.986 -7.579 0.951 1.00 2.14 C ATOM 1237 OE1 GLU A 78 -8.793 -8.375 0.011 1.00 2.42 O ATOM 1238 OE2 GLU A 78 -9.043 -7.935 2.155 1.00 3.08 O ATOM 0 H GLU A 78 -10.848 -3.380 -0.498 1.00 0.62 H new ATOM 0 HA GLU A 78 -8.067 -4.234 -1.057 1.00 0.66 H new ATOM 0 HB2 GLU A 78 -10.552 -5.984 -0.954 1.00 0.61 H new ATOM 0 HB3 GLU A 78 -8.964 -6.500 -1.487 1.00 0.61 H new ATOM 0 HG2 GLU A 78 -8.125 -5.603 0.829 1.00 1.92 H new ATOM 0 HG3 GLU A 78 -9.815 -5.615 1.292 1.00 1.92 H new ATOM 1245 N LEU A 79 -8.952 -4.840 -3.569 1.00 0.98 N ATOM 1246 CA LEU A 79 -9.272 -4.707 -4.977 1.00 1.24 C ATOM 1247 C LEU A 79 -10.062 -5.907 -5.452 1.00 0.65 C ATOM 1248 O LEU A 79 -10.073 -6.923 -4.769 1.00 0.64 O ATOM 1249 CB LEU A 79 -8.001 -4.492 -5.790 1.00 1.99 C ATOM 1250 CG LEU A 79 -7.214 -5.757 -6.144 1.00 1.22 C ATOM 1251 CD1 LEU A 79 -5.931 -5.348 -6.856 1.00 1.80 C ATOM 1252 CD2 LEU A 79 -6.850 -6.571 -4.900 1.00 2.22 C ATOM 0 H LEU A 79 -8.243 -5.547 -3.377 1.00 0.98 H new ATOM 0 HA LEU A 79 -9.901 -3.829 -5.123 1.00 1.24 H new ATOM 0 HB2 LEU A 79 -8.266 -3.981 -6.716 1.00 1.99 H new ATOM 0 HB3 LEU A 79 -7.345 -3.823 -5.233 1.00 1.99 H new ATOM 0 HG LEU A 79 -7.841 -6.380 -6.782 1.00 1.22 H new ATOM 0 HD11 LEU A 79 -5.359 -6.239 -7.115 1.00 1.80 H new ATOM 0 HD12 LEU A 79 -6.178 -4.799 -7.764 1.00 1.80 H new ATOM 0 HD13 LEU A 79 -5.337 -4.713 -6.199 1.00 1.80 H new ATOM 0 HD21 LEU A 79 -6.293 -7.459 -5.197 1.00 2.22 H new ATOM 0 HD22 LEU A 79 -6.237 -5.964 -4.234 1.00 2.22 H new ATOM 0 HD23 LEU A 79 -7.761 -6.871 -4.382 1.00 2.22 H new ATOM 1264 N HIS A 80 -10.694 -5.803 -6.620 1.00 0.61 N ATOM 1265 CA HIS A 80 -11.513 -6.867 -7.170 1.00 0.81 C ATOM 1266 C HIS A 80 -10.715 -8.170 -7.237 1.00 1.08 C ATOM 1267 O HIS A 80 -9.803 -8.304 -8.063 1.00 1.21 O ATOM 1268 CB HIS A 80 -12.038 -6.484 -8.541 1.00 1.06 C ATOM 1269 CG HIS A 80 -13.089 -5.402 -8.545 1.00 1.02 C ATOM 1270 ND1 HIS A 80 -14.015 -5.212 -9.545 1.00 1.48 N ATOM 1271 CD2 HIS A 80 -13.327 -4.466 -7.574 1.00 1.01 C ATOM 1272 CE1 HIS A 80 -14.804 -4.189 -9.173 1.00 1.43 C ATOM 1273 NE2 HIS A 80 -14.429 -3.713 -7.976 1.00 1.08 N ATOM 0 H HIS A 80 -10.648 -4.972 -7.210 1.00 0.61 H new ATOM 0 HA HIS A 80 -12.369 -7.022 -6.513 1.00 0.81 H new ATOM 0 HB2 HIS A 80 -11.199 -6.156 -9.155 1.00 1.06 H new ATOM 0 HB3 HIS A 80 -12.453 -7.373 -9.016 1.00 1.06 H new ATOM 0 HD2 HIS A 80 -12.763 -4.335 -6.662 1.00 1.01 H new ATOM 0 HE1 HIS A 80 -15.626 -3.803 -9.757 1.00 1.43 H new ATOM 0 HE2 HIS A 80 -14.865 -2.949 -7.460 1.00 1.08 H new