USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 283 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0449 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.00216 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 176:sc= 2.3 (180deg=2.28) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0238 X(o=-0.024,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.201 K(o=-0.2,f=-1.3) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0197 USER MOD Single : A 34 ASN : amide:sc= 0.47 K(o=0.47,f=-0.19) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.363 16.085 -6.053 1.00 0.00 N ATOM 2 CA GLY A 1 20.552 14.970 -5.517 1.00 0.00 C ATOM 3 C GLY A 1 20.604 14.910 -3.997 1.00 0.00 C ATOM 4 O GLY A 1 20.890 15.913 -3.335 1.00 0.00 O ATOM 0 H1 GLY A 1 20.830 16.574 -6.800 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.581 16.755 -5.288 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.249 15.711 -6.448 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.518 15.085 -5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.912 14.028 -5.930 1.00 0.00 H new ATOM 10 N SER A 2 20.320 13.738 -3.424 1.00 0.00 N ATOM 11 CA SER A 2 20.365 13.478 -1.974 1.00 0.00 C ATOM 12 C SER A 2 21.796 13.295 -1.434 1.00 0.00 C ATOM 13 O SER A 2 22.742 13.039 -2.188 1.00 0.00 O ATOM 14 CB SER A 2 19.495 12.257 -1.636 1.00 0.00 C ATOM 15 OG SER A 2 19.936 11.108 -2.344 1.00 0.00 O ATOM 0 H SER A 2 20.045 12.919 -3.966 1.00 0.00 H new ATOM 0 HA SER A 2 19.966 14.363 -1.478 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.532 12.065 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.455 12.466 -1.886 1.00 0.00 H new ATOM 0 HG SER A 2 19.369 10.343 -2.112 1.00 0.00 H new ATOM 21 N SER A 3 21.961 13.417 -0.113 1.00 0.00 N ATOM 22 CA SER A 3 23.247 13.246 0.592 1.00 0.00 C ATOM 23 C SER A 3 23.655 11.779 0.816 1.00 0.00 C ATOM 24 O SER A 3 24.821 11.502 1.118 1.00 0.00 O ATOM 25 CB SER A 3 23.192 13.990 1.932 1.00 0.00 C ATOM 26 OG SER A 3 22.095 13.537 2.716 1.00 0.00 O ATOM 0 H SER A 3 21.190 13.643 0.515 1.00 0.00 H new ATOM 0 HA SER A 3 24.015 13.668 -0.056 1.00 0.00 H new ATOM 0 HB2 SER A 3 24.123 13.836 2.477 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.100 15.062 1.755 1.00 0.00 H new ATOM 0 HG SER A 3 22.079 14.023 3.567 1.00 0.00 H new ATOM 32 N GLY A 4 22.728 10.828 0.651 1.00 0.00 N ATOM 33 CA GLY A 4 22.961 9.387 0.797 1.00 0.00 C ATOM 34 C GLY A 4 21.697 8.540 0.588 1.00 0.00 C ATOM 35 O GLY A 4 20.581 9.065 0.520 1.00 0.00 O ATOM 0 H GLY A 4 21.763 11.048 0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.721 9.075 0.081 1.00 0.00 H new ATOM 0 HA3 GLY A 4 23.361 9.190 1.792 1.00 0.00 H new ATOM 39 N SER A 5 21.875 7.221 0.479 1.00 0.00 N ATOM 40 CA SER A 5 20.795 6.249 0.236 1.00 0.00 C ATOM 41 C SER A 5 19.857 6.072 1.442 1.00 0.00 C ATOM 42 O SER A 5 20.275 6.191 2.598 1.00 0.00 O ATOM 43 CB SER A 5 21.382 4.885 -0.152 1.00 0.00 C ATOM 44 OG SER A 5 22.220 5.007 -1.294 1.00 0.00 O ATOM 0 H SER A 5 22.794 6.785 0.558 1.00 0.00 H new ATOM 0 HA SER A 5 20.200 6.654 -0.583 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.953 4.478 0.683 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.575 4.182 -0.360 1.00 0.00 H new ATOM 0 HG SER A 5 22.587 4.128 -1.526 1.00 0.00 H new ATOM 50 N SER A 6 18.588 5.747 1.173 1.00 0.00 N ATOM 51 CA SER A 6 17.554 5.445 2.177 1.00 0.00 C ATOM 52 C SER A 6 16.514 4.450 1.630 1.00 0.00 C ATOM 53 O SER A 6 16.375 4.292 0.413 1.00 0.00 O ATOM 54 CB SER A 6 16.873 6.744 2.626 1.00 0.00 C ATOM 55 OG SER A 6 16.091 6.519 3.788 1.00 0.00 O ATOM 0 H SER A 6 18.237 5.684 0.217 1.00 0.00 H new ATOM 0 HA SER A 6 18.035 4.977 3.036 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.626 7.505 2.829 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.242 7.127 1.824 1.00 0.00 H new ATOM 0 HG SER A 6 15.665 7.357 4.063 1.00 0.00 H new ATOM 61 N GLY A 7 15.784 3.766 2.518 1.00 0.00 N ATOM 62 CA GLY A 7 14.750 2.784 2.157 1.00 0.00 C ATOM 63 C GLY A 7 13.513 3.416 1.501 1.00 0.00 C ATOM 64 O GLY A 7 13.052 4.484 1.919 1.00 0.00 O ATOM 0 H GLY A 7 15.895 3.880 3.525 1.00 0.00 H new ATOM 0 HA2 GLY A 7 15.179 2.050 1.475 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.442 2.245 3.053 1.00 0.00 H new ATOM 68 N LYS A 8 12.964 2.751 0.475 1.00 0.00 N ATOM 69 CA LYS A 8 11.793 3.212 -0.296 1.00 0.00 C ATOM 70 C LYS A 8 10.487 2.680 0.315 1.00 0.00 C ATOM 71 O LYS A 8 10.402 1.502 0.666 1.00 0.00 O ATOM 72 CB LYS A 8 11.990 2.834 -1.784 1.00 0.00 C ATOM 73 CG LYS A 8 11.273 3.759 -2.787 1.00 0.00 C ATOM 74 CD LYS A 8 9.798 3.418 -3.042 1.00 0.00 C ATOM 75 CE LYS A 8 9.135 4.544 -3.847 1.00 0.00 C ATOM 76 NZ LYS A 8 7.656 4.501 -3.723 1.00 0.00 N ATOM 0 H LYS A 8 13.328 1.856 0.148 1.00 0.00 H new ATOM 0 HA LYS A 8 11.708 4.298 -0.246 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.057 2.838 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.636 1.814 -1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.336 4.784 -2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.808 3.725 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.722 2.476 -3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.278 3.282 -2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.503 5.509 -3.497 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.416 4.457 -4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.242 5.314 -4.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.298 3.619 -4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.391 4.540 -2.718 1.00 0.00 H new ATOM 90 N ILE A 9 9.475 3.543 0.423 1.00 0.00 N ATOM 91 CA ILE A 9 8.123 3.231 0.923 1.00 0.00 C ATOM 92 C ILE A 9 7.021 3.725 -0.028 1.00 0.00 C ATOM 93 O ILE A 9 7.247 4.574 -0.894 1.00 0.00 O ATOM 94 CB ILE A 9 7.907 3.779 2.356 1.00 0.00 C ATOM 95 CG1 ILE A 9 8.239 5.287 2.448 1.00 0.00 C ATOM 96 CG2 ILE A 9 8.720 2.951 3.368 1.00 0.00 C ATOM 97 CD1 ILE A 9 7.628 5.965 3.678 1.00 0.00 C ATOM 0 H ILE A 9 9.573 4.522 0.154 1.00 0.00 H new ATOM 0 HA ILE A 9 8.049 2.144 0.963 1.00 0.00 H new ATOM 0 HB ILE A 9 6.851 3.679 2.605 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.321 5.413 2.472 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.879 5.787 1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.561 3.345 4.372 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.396 1.911 3.331 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.779 3.010 3.119 1.00 0.00 H new ATOM 0 HD11 ILE A 9 7.898 7.021 3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.543 5.868 3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.007 5.489 4.582 1.00 0.00 H new ATOM 109 N PHE A 10 5.816 3.186 0.145 1.00 0.00 N ATOM 110 CA PHE A 10 4.583 3.545 -0.561 1.00 0.00 C ATOM 111 C PHE A 10 3.481 3.858 0.464 1.00 0.00 C ATOM 112 O PHE A 10 3.285 3.077 1.395 1.00 0.00 O ATOM 113 CB PHE A 10 4.167 2.378 -1.473 1.00 0.00 C ATOM 114 CG PHE A 10 5.101 2.094 -2.635 1.00 0.00 C ATOM 115 CD1 PHE A 10 6.255 1.307 -2.448 1.00 0.00 C ATOM 116 CD2 PHE A 10 4.797 2.592 -3.916 1.00 0.00 C ATOM 117 CE1 PHE A 10 7.095 1.014 -3.538 1.00 0.00 C ATOM 118 CE2 PHE A 10 5.632 2.293 -5.007 1.00 0.00 C ATOM 119 CZ PHE A 10 6.776 1.498 -4.820 1.00 0.00 C ATOM 0 H PHE A 10 5.663 2.440 0.824 1.00 0.00 H new ATOM 0 HA PHE A 10 4.745 4.430 -1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.085 1.476 -0.866 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.173 2.586 -1.870 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.495 0.928 -1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.920 3.205 -4.061 1.00 0.00 H new ATOM 0 HE1 PHE A 10 7.984 0.418 -3.391 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.394 2.674 -5.989 1.00 0.00 H new ATOM 0 HZ PHE A 10 7.410 1.259 -5.661 1.00 0.00 H new ATOM 129 N THR A 11 2.758 4.971 0.308 1.00 0.00 N ATOM 130 CA THR A 11 1.789 5.478 1.303 1.00 0.00 C ATOM 131 C THR A 11 0.364 5.505 0.749 1.00 0.00 C ATOM 132 O THR A 11 0.128 6.002 -0.355 1.00 0.00 O ATOM 133 CB THR A 11 2.170 6.895 1.777 1.00 0.00 C ATOM 134 OG1 THR A 11 3.550 6.990 2.063 1.00 0.00 O ATOM 135 CG2 THR A 11 1.406 7.288 3.042 1.00 0.00 C ATOM 0 H THR A 11 2.825 5.559 -0.523 1.00 0.00 H new ATOM 0 HA THR A 11 1.823 4.789 2.147 1.00 0.00 H new ATOM 0 HB THR A 11 1.910 7.568 0.960 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.761 7.900 2.359 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.700 8.292 3.347 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.335 7.268 2.841 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.638 6.584 3.841 1.00 0.00 H new ATOM 143 N CYS A 12 -0.596 5.019 1.538 1.00 0.00 N ATOM 144 CA CYS A 12 -2.025 5.072 1.259 1.00 0.00 C ATOM 145 C CYS A 12 -2.546 6.517 1.294 1.00 0.00 C ATOM 146 O CYS A 12 -2.423 7.217 2.300 1.00 0.00 O ATOM 147 CB CYS A 12 -2.713 4.168 2.289 1.00 0.00 C ATOM 148 SG CYS A 12 -4.500 4.122 1.989 1.00 0.00 S ATOM 0 H CYS A 12 -0.386 4.560 2.424 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.244 4.715 0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.301 3.160 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.515 4.536 3.296 1.00 0.00 H new ATOM 153 N GLU A 13 -3.165 6.964 0.202 1.00 0.00 N ATOM 154 CA GLU A 13 -3.757 8.306 0.113 1.00 0.00 C ATOM 155 C GLU A 13 -5.075 8.447 0.904 1.00 0.00 C ATOM 156 O GLU A 13 -5.598 9.556 1.045 1.00 0.00 O ATOM 157 CB GLU A 13 -3.921 8.710 -1.363 1.00 0.00 C ATOM 158 CG GLU A 13 -4.961 7.884 -2.133 1.00 0.00 C ATOM 159 CD GLU A 13 -5.035 8.337 -3.604 1.00 0.00 C ATOM 160 OE1 GLU A 13 -5.739 9.333 -3.906 1.00 0.00 O ATOM 161 OE2 GLU A 13 -4.381 7.709 -4.473 1.00 0.00 O ATOM 0 H GLU A 13 -3.272 6.410 -0.647 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.066 9.000 0.592 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.203 9.762 -1.410 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.957 8.615 -1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.701 6.827 -2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.939 7.993 -1.664 1.00 0.00 H new ATOM 168 N TYR A 14 -5.610 7.336 1.427 1.00 0.00 N ATOM 169 CA TYR A 14 -6.913 7.265 2.095 1.00 0.00 C ATOM 170 C TYR A 14 -6.814 7.181 3.630 1.00 0.00 C ATOM 171 O TYR A 14 -7.675 7.735 4.319 1.00 0.00 O ATOM 172 CB TYR A 14 -7.677 6.056 1.544 1.00 0.00 C ATOM 173 CG TYR A 14 -7.948 6.077 0.048 1.00 0.00 C ATOM 174 CD1 TYR A 14 -9.056 6.794 -0.447 1.00 0.00 C ATOM 175 CD2 TYR A 14 -7.114 5.370 -0.843 1.00 0.00 C ATOM 176 CE1 TYR A 14 -9.331 6.805 -1.828 1.00 0.00 C ATOM 177 CE2 TYR A 14 -7.385 5.382 -2.226 1.00 0.00 C ATOM 178 CZ TYR A 14 -8.497 6.099 -2.722 1.00 0.00 C ATOM 179 OH TYR A 14 -8.771 6.115 -4.056 1.00 0.00 O ATOM 0 H TYR A 14 -5.132 6.435 1.395 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.444 8.193 1.883 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.113 5.154 1.780 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -8.630 5.982 2.067 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.695 7.336 0.234 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.266 4.818 -0.465 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.181 7.354 -2.204 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.743 4.843 -2.907 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.102 5.582 -4.534 1.00 0.00 H new ATOM 189 N CYS A 15 -5.781 6.511 4.168 1.00 0.00 N ATOM 190 CA CYS A 15 -5.549 6.356 5.618 1.00 0.00 C ATOM 191 C CYS A 15 -4.090 6.592 6.086 1.00 0.00 C ATOM 192 O CYS A 15 -3.800 6.507 7.283 1.00 0.00 O ATOM 193 CB CYS A 15 -6.113 5.009 6.095 1.00 0.00 C ATOM 194 SG CYS A 15 -5.160 3.613 5.448 1.00 0.00 S ATOM 0 H CYS A 15 -5.070 6.053 3.599 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.094 7.167 6.101 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -6.108 4.978 7.185 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -7.152 4.918 5.778 1.00 0.00 H new ATOM 199 N ASN A 16 -3.179 6.941 5.168 1.00 0.00 N ATOM 200 CA ASN A 16 -1.756 7.229 5.424 1.00 0.00 C ATOM 201 C ASN A 16 -0.935 6.057 6.015 1.00 0.00 C ATOM 202 O ASN A 16 0.130 6.270 6.602 1.00 0.00 O ATOM 203 CB ASN A 16 -1.591 8.579 6.157 1.00 0.00 C ATOM 204 CG ASN A 16 -2.151 9.749 5.364 1.00 0.00 C ATOM 205 OD1 ASN A 16 -1.479 10.342 4.531 1.00 0.00 O ATOM 206 ND2 ASN A 16 -3.394 10.120 5.584 1.00 0.00 N ATOM 0 H ASN A 16 -3.422 7.035 4.182 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.286 7.341 4.447 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.093 8.527 7.123 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.534 8.753 6.356 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.794 10.899 5.061 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.958 9.628 6.277 1.00 0.00 H new ATOM 213 N LYS A 17 -1.389 4.809 5.825 1.00 0.00 N ATOM 214 CA LYS A 17 -0.622 3.588 6.122 1.00 0.00 C ATOM 215 C LYS A 17 0.487 3.399 5.082 1.00 0.00 C ATOM 216 O LYS A 17 0.293 3.707 3.907 1.00 0.00 O ATOM 217 CB LYS A 17 -1.574 2.379 6.199 1.00 0.00 C ATOM 218 CG LYS A 17 -0.858 1.102 6.667 1.00 0.00 C ATOM 219 CD LYS A 17 -1.849 -0.030 6.966 1.00 0.00 C ATOM 220 CE LYS A 17 -1.075 -1.298 7.351 1.00 0.00 C ATOM 221 NZ LYS A 17 -1.988 -2.410 7.728 1.00 0.00 N ATOM 0 H LYS A 17 -2.319 4.616 5.453 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.137 3.680 7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.392 2.606 6.883 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.018 2.206 5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.156 0.777 5.899 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.274 1.320 7.561 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.517 0.261 7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.472 -0.222 6.093 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.449 -1.609 6.515 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.408 -1.077 8.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.428 -3.249 7.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.568 -2.122 8.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.608 -2.638 6.925 1.00 0.00 H new ATOM 235 N VAL A 18 1.641 2.896 5.512 1.00 0.00 N ATOM 236 CA VAL A 18 2.852 2.742 4.688 1.00 0.00 C ATOM 237 C VAL A 18 3.258 1.282 4.473 1.00 0.00 C ATOM 238 O VAL A 18 3.127 0.440 5.364 1.00 0.00 O ATOM 239 CB VAL A 18 4.039 3.568 5.221 1.00 0.00 C ATOM 240 CG1 VAL A 18 3.966 5.002 4.707 1.00 0.00 C ATOM 241 CG2 VAL A 18 4.107 3.644 6.748 1.00 0.00 C ATOM 0 H VAL A 18 1.770 2.573 6.471 1.00 0.00 H new ATOM 0 HA VAL A 18 2.580 3.142 3.711 1.00 0.00 H new ATOM 0 HB VAL A 18 4.926 3.047 4.860 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.812 5.571 5.093 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.997 5.000 3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.036 5.462 5.042 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.969 4.242 7.045 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.196 4.105 7.130 1.00 0.00 H new ATOM 0 HG23 VAL A 18 4.204 2.639 7.158 1.00 0.00 H new ATOM 251 N PHE A 19 3.775 1.008 3.274 1.00 0.00 N ATOM 252 CA PHE A 19 4.160 -0.308 2.759 1.00 0.00 C ATOM 253 C PHE A 19 5.539 -0.264 2.089 1.00 0.00 C ATOM 254 O PHE A 19 6.031 0.803 1.715 1.00 0.00 O ATOM 255 CB PHE A 19 3.111 -0.804 1.750 1.00 0.00 C ATOM 256 CG PHE A 19 1.694 -0.870 2.291 1.00 0.00 C ATOM 257 CD1 PHE A 19 0.895 0.290 2.326 1.00 0.00 C ATOM 258 CD2 PHE A 19 1.190 -2.080 2.805 1.00 0.00 C ATOM 259 CE1 PHE A 19 -0.378 0.255 2.920 1.00 0.00 C ATOM 260 CE2 PHE A 19 -0.089 -2.120 3.386 1.00 0.00 C ATOM 261 CZ PHE A 19 -0.863 -0.949 3.458 1.00 0.00 C ATOM 0 H PHE A 19 3.947 1.747 2.592 1.00 0.00 H new ATOM 0 HA PHE A 19 4.212 -0.996 3.603 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.123 -0.147 0.881 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.400 -1.796 1.404 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.262 1.209 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.787 -2.978 2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.981 1.150 2.963 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.477 -3.049 3.777 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.835 -0.975 3.929 1.00 0.00 H new ATOM 271 N LYS A 20 6.155 -1.436 1.910 1.00 0.00 N ATOM 272 CA LYS A 20 7.530 -1.590 1.395 1.00 0.00 C ATOM 273 C LYS A 20 7.619 -1.734 -0.129 1.00 0.00 C ATOM 274 O LYS A 20 8.659 -1.435 -0.716 1.00 0.00 O ATOM 275 CB LYS A 20 8.181 -2.782 2.106 1.00 0.00 C ATOM 276 CG LYS A 20 8.295 -2.479 3.609 1.00 0.00 C ATOM 277 CD LYS A 20 9.045 -3.556 4.394 1.00 0.00 C ATOM 278 CE LYS A 20 10.520 -3.676 3.982 1.00 0.00 C ATOM 279 NZ LYS A 20 11.240 -4.674 4.818 1.00 0.00 N ATOM 0 H LYS A 20 5.707 -2.327 2.122 1.00 0.00 H new ATOM 0 HA LYS A 20 8.069 -0.668 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.587 -3.682 1.949 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.168 -2.975 1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.803 -1.524 3.741 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.294 -2.368 4.026 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.987 -3.329 5.459 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.552 -4.517 4.246 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.583 -3.965 2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 20 11.005 -2.704 4.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.233 -4.730 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.200 -4.384 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.791 -5.606 4.710 1.00 0.00 H new ATOM 293 N PHE A 21 6.531 -2.172 -0.765 1.00 0.00 N ATOM 294 CA PHE A 21 6.433 -2.462 -2.196 1.00 0.00 C ATOM 295 C PHE A 21 5.109 -1.941 -2.772 1.00 0.00 C ATOM 296 O PHE A 21 4.115 -1.814 -2.051 1.00 0.00 O ATOM 297 CB PHE A 21 6.561 -3.978 -2.409 1.00 0.00 C ATOM 298 CG PHE A 21 7.821 -4.597 -1.829 1.00 0.00 C ATOM 299 CD1 PHE A 21 9.062 -4.405 -2.465 1.00 0.00 C ATOM 300 CD2 PHE A 21 7.759 -5.343 -0.636 1.00 0.00 C ATOM 301 CE1 PHE A 21 10.234 -4.950 -1.909 1.00 0.00 C ATOM 302 CE2 PHE A 21 8.930 -5.888 -0.079 1.00 0.00 C ATOM 303 CZ PHE A 21 10.168 -5.691 -0.715 1.00 0.00 C ATOM 0 H PHE A 21 5.654 -2.342 -0.273 1.00 0.00 H new ATOM 0 HA PHE A 21 7.240 -1.953 -2.722 1.00 0.00 H new ATOM 0 HB2 PHE A 21 5.694 -4.468 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 21 6.530 -4.185 -3.479 1.00 0.00 H new ATOM 0 HD1 PHE A 21 9.115 -3.838 -3.382 1.00 0.00 H new ATOM 0 HD2 PHE A 21 6.809 -5.497 -0.147 1.00 0.00 H new ATOM 0 HE1 PHE A 21 11.185 -4.799 -2.399 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.878 -6.458 0.837 1.00 0.00 H new ATOM 0 HZ PHE A 21 11.068 -6.108 -0.287 1.00 0.00 H new ATOM 313 N LYS A 22 5.075 -1.668 -4.083 1.00 0.00 N ATOM 314 CA LYS A 22 3.911 -1.061 -4.749 1.00 0.00 C ATOM 315 C LYS A 22 2.661 -1.939 -4.653 1.00 0.00 C ATOM 316 O LYS A 22 1.623 -1.492 -4.171 1.00 0.00 O ATOM 317 CB LYS A 22 4.268 -0.737 -6.210 1.00 0.00 C ATOM 318 CG LYS A 22 3.170 0.134 -6.832 1.00 0.00 C ATOM 319 CD LYS A 22 3.426 0.493 -8.304 1.00 0.00 C ATOM 320 CE LYS A 22 3.412 -0.738 -9.220 1.00 0.00 C ATOM 321 NZ LYS A 22 3.594 -0.360 -10.647 1.00 0.00 N ATOM 0 H LYS A 22 5.853 -1.861 -4.714 1.00 0.00 H new ATOM 0 HA LYS A 22 3.665 -0.135 -4.230 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.225 -0.218 -6.253 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.380 -1.659 -6.780 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.217 -0.389 -6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.077 1.053 -6.254 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.667 1.200 -8.639 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.390 0.995 -8.390 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.204 -1.424 -8.921 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.468 -1.270 -9.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.579 -1.216 -11.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.824 0.275 -10.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.506 0.126 -10.764 1.00 0.00 H new ATOM 335 N HIS A 23 2.774 -3.207 -5.053 1.00 0.00 N ATOM 336 CA HIS A 23 1.655 -4.160 -5.070 1.00 0.00 C ATOM 337 C HIS A 23 1.036 -4.391 -3.678 1.00 0.00 C ATOM 338 O HIS A 23 -0.161 -4.661 -3.563 1.00 0.00 O ATOM 339 CB HIS A 23 2.123 -5.487 -5.689 1.00 0.00 C ATOM 340 CG HIS A 23 3.102 -6.254 -4.831 1.00 0.00 C ATOM 341 ND1 HIS A 23 2.793 -7.262 -3.943 1.00 0.00 N ATOM 342 CD2 HIS A 23 4.454 -6.053 -4.751 1.00 0.00 C ATOM 343 CE1 HIS A 23 3.929 -7.653 -3.340 1.00 0.00 C ATOM 344 NE2 HIS A 23 4.974 -6.948 -3.807 1.00 0.00 N ATOM 0 H HIS A 23 3.653 -3.609 -5.378 1.00 0.00 H new ATOM 0 HA HIS A 23 0.864 -3.725 -5.681 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.252 -6.115 -5.878 1.00 0.00 H new ATOM 0 HB3 HIS A 23 2.585 -5.283 -6.655 1.00 0.00 H new ATOM 0 HD2 HIS A 23 5.021 -5.330 -5.318 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.993 -8.424 -2.587 1.00 0.00 H new ATOM 0 HE2 HIS A 23 5.951 -7.045 -3.529 1.00 0.00 H new ATOM 352 N SER A 24 1.835 -4.223 -2.619 1.00 0.00 N ATOM 353 CA SER A 24 1.390 -4.356 -1.224 1.00 0.00 C ATOM 354 C SER A 24 0.403 -3.254 -0.832 1.00 0.00 C ATOM 355 O SER A 24 -0.654 -3.538 -0.266 1.00 0.00 O ATOM 356 CB SER A 24 2.586 -4.323 -0.272 1.00 0.00 C ATOM 357 OG SER A 24 3.388 -5.479 -0.441 1.00 0.00 O ATOM 0 H SER A 24 2.824 -3.987 -2.706 1.00 0.00 H new ATOM 0 HA SER A 24 0.882 -5.317 -1.143 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.182 -3.430 -0.458 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.236 -4.264 0.759 1.00 0.00 H new ATOM 0 HG SER A 24 4.150 -5.441 0.174 1.00 0.00 H new ATOM 363 N LEU A 25 0.701 -2.007 -1.208 1.00 0.00 N ATOM 364 CA LEU A 25 -0.236 -0.893 -1.099 1.00 0.00 C ATOM 365 C LEU A 25 -1.442 -1.102 -2.025 1.00 0.00 C ATOM 366 O LEU A 25 -2.573 -0.925 -1.588 1.00 0.00 O ATOM 367 CB LEU A 25 0.494 0.428 -1.412 1.00 0.00 C ATOM 368 CG LEU A 25 -0.456 1.637 -1.525 1.00 0.00 C ATOM 369 CD1 LEU A 25 -1.211 1.912 -0.228 1.00 0.00 C ATOM 370 CD2 LEU A 25 0.332 2.886 -1.902 1.00 0.00 C ATOM 0 H LEU A 25 1.606 -1.744 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.618 -0.844 -0.079 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.228 0.623 -0.631 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.044 0.318 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.185 1.391 -2.297 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.865 2.773 -0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.809 1.040 0.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.499 2.120 0.571 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.347 3.735 -1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.081 3.089 -1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.827 2.729 -2.860 1.00 0.00 H new ATOM 382 N GLN A 26 -1.224 -1.505 -3.279 1.00 0.00 N ATOM 383 CA GLN A 26 -2.298 -1.622 -4.289 1.00 0.00 C ATOM 384 C GLN A 26 -3.405 -2.596 -3.853 1.00 0.00 C ATOM 385 O GLN A 26 -4.589 -2.342 -4.070 1.00 0.00 O ATOM 386 CB GLN A 26 -1.743 -2.072 -5.649 1.00 0.00 C ATOM 387 CG GLN A 26 -0.930 -0.992 -6.376 1.00 0.00 C ATOM 388 CD GLN A 26 -0.427 -1.501 -7.726 1.00 0.00 C ATOM 389 OE1 GLN A 26 0.603 -2.151 -7.832 1.00 0.00 O ATOM 390 NE2 GLN A 26 -1.140 -1.256 -8.805 1.00 0.00 N ATOM 0 H GLN A 26 -0.301 -1.761 -3.630 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.730 -0.626 -4.384 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.113 -2.949 -5.501 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.573 -2.379 -6.286 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.547 -0.106 -6.524 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.084 -0.691 -5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.002 -0.715 -8.735 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.830 -1.607 -9.711 1.00 0.00 H new ATOM 399 N ALA A 27 -3.025 -3.685 -3.184 1.00 0.00 N ATOM 400 CA ALA A 27 -3.948 -4.638 -2.574 1.00 0.00 C ATOM 401 C ALA A 27 -4.680 -4.065 -1.348 1.00 0.00 C ATOM 402 O ALA A 27 -5.868 -4.331 -1.158 1.00 0.00 O ATOM 403 CB ALA A 27 -3.127 -5.856 -2.169 1.00 0.00 C ATOM 0 H ALA A 27 -2.045 -3.933 -3.049 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.725 -4.890 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.779 -6.597 -1.707 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.656 -6.287 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.358 -5.556 -1.458 1.00 0.00 H new ATOM 409 N HIS A 28 -4.003 -3.242 -0.540 1.00 0.00 N ATOM 410 CA HIS A 28 -4.625 -2.527 0.575 1.00 0.00 C ATOM 411 C HIS A 28 -5.696 -1.525 0.101 1.00 0.00 C ATOM 412 O HIS A 28 -6.702 -1.343 0.784 1.00 0.00 O ATOM 413 CB HIS A 28 -3.523 -1.866 1.417 1.00 0.00 C ATOM 414 CG HIS A 28 -4.050 -0.863 2.409 1.00 0.00 C ATOM 415 ND1 HIS A 28 -4.584 -1.140 3.644 1.00 0.00 N ATOM 416 CD2 HIS A 28 -4.110 0.493 2.235 1.00 0.00 C ATOM 417 CE1 HIS A 28 -4.955 0.016 4.212 1.00 0.00 C ATOM 418 NE2 HIS A 28 -4.706 1.057 3.380 1.00 0.00 N ATOM 0 H HIS A 28 -3.006 -3.054 -0.643 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.163 -3.238 1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.971 -2.639 1.951 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.815 -1.371 0.752 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -4.682 -2.067 4.058 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.761 1.037 1.370 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -5.392 0.106 5.196 1.00 0.00 H new ATOM 426 N LEU A 29 -5.556 -0.929 -1.092 1.00 0.00 N ATOM 427 CA LEU A 29 -6.554 0.004 -1.649 1.00 0.00 C ATOM 428 C LEU A 29 -7.947 -0.613 -1.810 1.00 0.00 C ATOM 429 O LEU A 29 -8.938 0.109 -1.748 1.00 0.00 O ATOM 430 CB LEU A 29 -6.108 0.553 -3.013 1.00 0.00 C ATOM 431 CG LEU A 29 -4.722 1.207 -3.028 1.00 0.00 C ATOM 432 CD1 LEU A 29 -4.444 1.777 -4.413 1.00 0.00 C ATOM 433 CD2 LEU A 29 -4.595 2.328 -1.992 1.00 0.00 C ATOM 0 H LEU A 29 -4.750 -1.078 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.622 0.809 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.116 -0.263 -3.736 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.842 1.285 -3.350 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.996 0.435 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.458 2.242 -4.424 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.475 0.974 -5.150 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.200 2.523 -4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.595 2.759 -2.043 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.334 3.101 -2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.765 1.923 -0.995 1.00 0.00 H new ATOM 445 N ARG A 30 -8.049 -1.939 -1.963 1.00 0.00 N ATOM 446 CA ARG A 30 -9.326 -2.650 -2.156 1.00 0.00 C ATOM 447 C ARG A 30 -10.322 -2.471 -0.995 1.00 0.00 C ATOM 448 O ARG A 30 -11.526 -2.646 -1.193 1.00 0.00 O ATOM 449 CB ARG A 30 -9.064 -4.140 -2.434 1.00 0.00 C ATOM 450 CG ARG A 30 -8.139 -4.391 -3.640 1.00 0.00 C ATOM 451 CD ARG A 30 -7.982 -5.897 -3.895 1.00 0.00 C ATOM 452 NE ARG A 30 -7.115 -6.172 -5.060 1.00 0.00 N ATOM 453 CZ ARG A 30 -7.463 -6.172 -6.336 1.00 0.00 C ATOM 454 NH1 ARG A 30 -8.676 -5.901 -6.732 1.00 0.00 N ATOM 455 NH2 ARG A 30 -6.585 -6.451 -7.256 1.00 0.00 N ATOM 0 H ARG A 30 -7.239 -2.559 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.806 -2.194 -3.022 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.621 -4.594 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.016 -4.641 -2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.549 -3.907 -4.527 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.162 -3.944 -3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.561 -6.373 -3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.964 -6.341 -4.060 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.139 -6.386 -4.857 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.398 -5.678 -6.047 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.902 -5.912 -7.727 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.624 -6.671 -6.994 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.858 -6.450 -8.239 1.00 0.00 H new ATOM 469 N ILE A 31 -9.855 -2.069 0.194 1.00 0.00 N ATOM 470 CA ILE A 31 -10.719 -1.721 1.341 1.00 0.00 C ATOM 471 C ILE A 31 -11.327 -0.310 1.221 1.00 0.00 C ATOM 472 O ILE A 31 -12.364 -0.025 1.820 1.00 0.00 O ATOM 473 CB ILE A 31 -9.991 -1.913 2.694 1.00 0.00 C ATOM 474 CG1 ILE A 31 -9.116 -0.706 3.107 1.00 0.00 C ATOM 475 CG2 ILE A 31 -9.222 -3.252 2.720 1.00 0.00 C ATOM 476 CD1 ILE A 31 -8.357 -0.896 4.426 1.00 0.00 C ATOM 0 H ILE A 31 -8.859 -1.974 0.394 1.00 0.00 H new ATOM 0 HA ILE A 31 -11.553 -2.423 1.316 1.00 0.00 H new ATOM 0 HB ILE A 31 -10.763 -1.961 3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.396 -0.506 2.313 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -9.751 0.176 3.191 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.719 -3.364 3.680 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -9.921 -4.076 2.578 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.482 -3.262 1.920 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -7.769 -0.003 4.639 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -9.069 -1.064 5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -7.693 -1.756 4.343 1.00 0.00 H new ATOM 488 N HIS A 32 -10.680 0.562 0.444 1.00 0.00 N ATOM 489 CA HIS A 32 -11.021 1.964 0.210 1.00 0.00 C ATOM 490 C HIS A 32 -11.792 2.198 -1.108 1.00 0.00 C ATOM 491 O HIS A 32 -12.546 3.167 -1.208 1.00 0.00 O ATOM 492 CB HIS A 32 -9.708 2.764 0.210 1.00 0.00 C ATOM 493 CG HIS A 32 -8.952 2.753 1.518 1.00 0.00 C ATOM 494 ND1 HIS A 32 -9.386 3.255 2.724 1.00 0.00 N ATOM 495 CD2 HIS A 32 -7.658 2.350 1.696 1.00 0.00 C ATOM 496 CE1 HIS A 32 -8.379 3.172 3.608 1.00 0.00 C ATOM 497 NE2 HIS A 32 -7.280 2.635 3.025 1.00 0.00 N ATOM 0 H HIS A 32 -9.846 0.286 -0.074 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.693 2.293 1.002 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -9.059 2.367 -0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.930 3.798 -0.055 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -10.316 3.627 2.914 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -7.031 1.891 0.946 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -8.437 3.489 4.639 1.00 0.00 H new ATOM 505 N THR A 33 -11.633 1.327 -2.114 1.00 0.00 N ATOM 506 CA THR A 33 -12.311 1.445 -3.426 1.00 0.00 C ATOM 507 C THR A 33 -13.817 1.161 -3.369 1.00 0.00 C ATOM 508 O THR A 33 -14.579 1.731 -4.155 1.00 0.00 O ATOM 509 CB THR A 33 -11.709 0.491 -4.473 1.00 0.00 C ATOM 510 OG1 THR A 33 -11.699 -0.832 -3.979 1.00 0.00 O ATOM 511 CG2 THR A 33 -10.280 0.848 -4.877 1.00 0.00 C ATOM 0 H THR A 33 -11.026 0.510 -2.046 1.00 0.00 H new ATOM 0 HA THR A 33 -12.154 2.485 -3.711 1.00 0.00 H new ATOM 0 HB THR A 33 -12.344 0.587 -5.354 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.315 -1.430 -4.654 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.922 0.133 -5.617 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.262 1.851 -5.303 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.635 0.815 -3.999 1.00 0.00 H new ATOM 519 N ASN A 34 -14.261 0.292 -2.455 1.00 0.00 N ATOM 520 CA ASN A 34 -15.664 -0.109 -2.311 1.00 0.00 C ATOM 521 C ASN A 34 -16.505 0.939 -1.546 1.00 0.00 C ATOM 522 O ASN A 34 -15.995 1.699 -0.720 1.00 0.00 O ATOM 523 CB ASN A 34 -15.742 -1.526 -1.713 1.00 0.00 C ATOM 524 CG ASN A 34 -15.322 -1.583 -0.254 1.00 0.00 C ATOM 525 OD1 ASN A 34 -16.108 -1.336 0.647 1.00 0.00 O ATOM 526 ND2 ASN A 34 -14.081 -1.897 0.039 1.00 0.00 N ATOM 0 H ASN A 34 -13.643 -0.161 -1.782 1.00 0.00 H new ATOM 0 HA ASN A 34 -16.121 -0.148 -3.300 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -16.763 -1.897 -1.805 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -15.106 -2.194 -2.294 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -13.780 -1.933 1.013 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -13.418 -2.105 -0.707 1.00 0.00 H new ATOM 533 N GLU A 35 -17.811 0.989 -1.829 1.00 0.00 N ATOM 534 CA GLU A 35 -18.727 2.046 -1.368 1.00 0.00 C ATOM 535 C GLU A 35 -19.355 1.739 0.011 1.00 0.00 C ATOM 536 O GLU A 35 -20.575 1.593 0.142 1.00 0.00 O ATOM 537 CB GLU A 35 -19.778 2.345 -2.457 1.00 0.00 C ATOM 538 CG GLU A 35 -19.152 2.882 -3.752 1.00 0.00 C ATOM 539 CD GLU A 35 -20.241 3.258 -4.777 1.00 0.00 C ATOM 540 OE1 GLU A 35 -20.663 2.382 -5.572 1.00 0.00 O ATOM 541 OE2 GLU A 35 -20.681 4.434 -4.799 1.00 0.00 O ATOM 0 H GLU A 35 -18.274 0.281 -2.398 1.00 0.00 H new ATOM 0 HA GLU A 35 -18.143 2.952 -1.209 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -20.336 1.435 -2.678 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -20.494 3.073 -2.075 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -18.540 3.756 -3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -18.489 2.129 -4.179 1.00 0.00 H new ATOM 548 N LYS A 36 -18.506 1.627 1.043 1.00 0.00 N ATOM 549 CA LYS A 36 -18.882 1.391 2.454 1.00 0.00 C ATOM 550 C LYS A 36 -18.282 2.444 3.397 1.00 0.00 C ATOM 551 O LYS A 36 -19.040 2.986 4.234 1.00 0.00 O ATOM 552 CB LYS A 36 -18.490 -0.033 2.887 1.00 0.00 C ATOM 553 CG LYS A 36 -19.243 -1.124 2.108 1.00 0.00 C ATOM 554 CD LYS A 36 -18.877 -2.522 2.624 1.00 0.00 C ATOM 555 CE LYS A 36 -19.618 -3.591 1.812 1.00 0.00 C ATOM 556 NZ LYS A 36 -19.296 -4.962 2.288 1.00 0.00 N ATOM 557 OXT LYS A 36 -17.066 2.730 3.298 1.00 0.00 O ATOM 0 H LYS A 36 -17.496 1.701 0.918 1.00 0.00 H new ATOM 0 HA LYS A 36 -19.965 1.487 2.524 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -17.418 -0.168 2.746 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -18.689 -0.151 3.952 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -20.317 -0.967 2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -19.003 -1.050 1.047 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -17.801 -2.677 2.548 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -19.138 -2.609 3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -20.693 -3.423 1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -19.351 -3.499 0.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -19.815 -5.659 1.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -18.274 -5.130 2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -19.574 -5.057 3.286 1.00 0.00 H new TER 571 LYS A 36 HETATM 572 ZN ZN A 101 -5.428 2.815 3.452 1.00 0.00 ZN