USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 289 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot -90:sc= -1.24 USER MOD Set 1.2: A 27 GLN : amide:sc= -1.95 K(o=-3.2,f=-2!) USER MOD Single : A 1 GLY N :NH3+ -179:sc= 0 (180deg=-0.00273) USER MOD Single : A 2 SER OG : rot 35:sc= 1.05 USER MOD Single : A 3 SER OG : rot 180:sc= 0 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -140:sc= -0.937 (180deg=-2.22!) USER MOD Single : A 14 LYS NZ :NH3+ -178:sc= 1.24 (180deg=1.2) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0105) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0943 K(o=-0.094,f=-1.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -4:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.613 -23.978 1.918 1.00 0.00 N ATOM 2 CA GLY A 1 12.903 -23.427 3.057 1.00 0.00 C ATOM 3 C GLY A 1 11.483 -23.022 2.714 1.00 0.00 C ATOM 4 O GLY A 1 10.549 -23.314 3.462 1.00 0.00 O ATOM 0 H1 GLY A 1 14.573 -24.255 2.208 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.104 -24.812 1.562 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.672 -23.262 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.884 -24.164 3.860 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.444 -22.559 3.434 1.00 0.00 H new ATOM 8 N SER A 2 11.319 -22.346 1.581 1.00 0.00 N ATOM 9 CA SER A 2 10.003 -21.895 1.144 1.00 0.00 C ATOM 10 C SER A 2 9.566 -22.637 -0.116 1.00 0.00 C ATOM 11 O SER A 2 9.863 -22.214 -1.233 1.00 0.00 O ATOM 12 CB SER A 2 10.017 -20.388 0.883 1.00 0.00 C ATOM 13 OG SER A 2 10.912 -20.061 -0.166 1.00 0.00 O ATOM 0 H SER A 2 12.081 -22.099 0.949 1.00 0.00 H new ATOM 0 HA SER A 2 9.289 -22.112 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.013 -20.051 0.627 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.308 -19.861 1.792 1.00 0.00 H new ATOM 0 HG SER A 2 10.900 -20.772 -0.840 1.00 0.00 H new ATOM 19 N SER A 3 8.857 -23.745 0.073 1.00 0.00 N ATOM 20 CA SER A 3 8.382 -24.549 -1.047 1.00 0.00 C ATOM 21 C SER A 3 6.878 -24.379 -1.237 1.00 0.00 C ATOM 22 O SER A 3 6.193 -23.811 -0.387 1.00 0.00 O ATOM 23 CB SER A 3 8.715 -26.025 -0.820 1.00 0.00 C ATOM 24 OG SER A 3 7.986 -26.550 0.276 1.00 0.00 O ATOM 0 H SER A 3 8.599 -24.107 0.991 1.00 0.00 H new ATOM 0 HA SER A 3 8.887 -24.205 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.485 -26.595 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.784 -26.136 -0.636 1.00 0.00 H new ATOM 0 HG SER A 3 8.215 -27.495 0.399 1.00 0.00 H new ATOM 30 N GLY A 4 6.370 -24.876 -2.361 1.00 0.00 N ATOM 31 CA GLY A 4 4.951 -24.769 -2.645 1.00 0.00 C ATOM 32 C GLY A 4 4.498 -23.331 -2.807 1.00 0.00 C ATOM 33 O GLY A 4 4.762 -22.490 -1.948 1.00 0.00 O ATOM 0 H GLY A 4 6.916 -25.351 -3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.723 -25.323 -3.556 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.386 -25.236 -1.838 1.00 0.00 H new ATOM 37 N SER A 5 3.816 -23.048 -3.912 1.00 0.00 N ATOM 38 CA SER A 5 3.331 -21.701 -4.187 1.00 0.00 C ATOM 39 C SER A 5 1.832 -21.711 -4.475 1.00 0.00 C ATOM 40 O SER A 5 1.411 -21.773 -5.629 1.00 0.00 O ATOM 41 CB SER A 5 4.085 -21.097 -5.373 1.00 0.00 C ATOM 42 OG SER A 5 5.442 -20.855 -5.045 1.00 0.00 O ATOM 0 H SER A 5 3.587 -23.734 -4.631 1.00 0.00 H new ATOM 0 HA SER A 5 3.509 -21.090 -3.302 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.029 -21.773 -6.226 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.608 -20.164 -5.674 1.00 0.00 H new ATOM 0 HG SER A 5 5.902 -20.471 -5.820 1.00 0.00 H new ATOM 48 N SER A 6 1.032 -21.651 -3.415 1.00 0.00 N ATOM 49 CA SER A 6 -0.419 -21.658 -3.551 1.00 0.00 C ATOM 50 C SER A 6 -1.043 -20.500 -2.778 1.00 0.00 C ATOM 51 O SER A 6 -1.114 -20.525 -1.550 1.00 0.00 O ATOM 52 CB SER A 6 -0.994 -22.986 -3.055 1.00 0.00 C ATOM 53 OG SER A 6 -2.400 -22.906 -2.896 1.00 0.00 O ATOM 0 H SER A 6 1.365 -21.597 -2.452 1.00 0.00 H new ATOM 0 HA SER A 6 -0.660 -21.539 -4.607 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.749 -23.778 -3.762 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.532 -23.253 -2.105 1.00 0.00 H new ATOM 0 HG SER A 6 -2.743 -23.768 -2.580 1.00 0.00 H new ATOM 59 N GLY A 7 -1.494 -19.483 -3.507 1.00 0.00 N ATOM 60 CA GLY A 7 -2.105 -18.330 -2.874 1.00 0.00 C ATOM 61 C GLY A 7 -1.277 -17.793 -1.723 1.00 0.00 C ATOM 62 O GLY A 7 -1.795 -17.568 -0.629 1.00 0.00 O ATOM 0 H GLY A 7 -1.447 -19.438 -4.525 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.244 -17.543 -3.616 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.095 -18.602 -2.509 1.00 0.00 H new ATOM 66 N SER A 8 0.013 -17.589 -1.969 1.00 0.00 N ATOM 67 CA SER A 8 0.916 -17.081 -0.943 1.00 0.00 C ATOM 68 C SER A 8 0.619 -15.616 -0.635 1.00 0.00 C ATOM 69 O SER A 8 1.224 -14.714 -1.212 1.00 0.00 O ATOM 70 CB SER A 8 2.370 -17.235 -1.392 1.00 0.00 C ATOM 71 OG SER A 8 3.263 -17.014 -0.314 1.00 0.00 O ATOM 0 H SER A 8 0.456 -17.768 -2.870 1.00 0.00 H new ATOM 0 HA SER A 8 0.760 -17.664 -0.035 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.525 -18.235 -1.797 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.583 -16.529 -2.195 1.00 0.00 H new ATOM 0 HG SER A 8 4.186 -17.120 -0.627 1.00 0.00 H new ATOM 77 N GLY A 9 -0.319 -15.389 0.279 1.00 0.00 N ATOM 78 CA GLY A 9 -0.681 -14.033 0.649 1.00 0.00 C ATOM 79 C GLY A 9 -0.752 -13.105 -0.548 1.00 0.00 C ATOM 80 O GLY A 9 0.125 -12.263 -0.740 1.00 0.00 O ATOM 0 H GLY A 9 -0.835 -16.119 0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.646 -14.043 1.155 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.048 -13.647 1.361 1.00 0.00 H new ATOM 84 N GLU A 10 -1.797 -13.261 -1.355 1.00 0.00 N ATOM 85 CA GLU A 10 -1.976 -12.431 -2.540 1.00 0.00 C ATOM 86 C GLU A 10 -2.874 -11.235 -2.237 1.00 0.00 C ATOM 87 O GLU A 10 -3.752 -11.305 -1.376 1.00 0.00 O ATOM 88 CB GLU A 10 -2.575 -13.256 -3.681 1.00 0.00 C ATOM 89 CG GLU A 10 -2.684 -12.493 -4.991 1.00 0.00 C ATOM 90 CD GLU A 10 -1.381 -12.476 -5.766 1.00 0.00 C ATOM 91 OE1 GLU A 10 -1.092 -13.469 -6.465 1.00 0.00 O ATOM 92 OE2 GLU A 10 -0.650 -11.468 -5.673 1.00 0.00 O ATOM 0 H GLU A 10 -2.531 -13.954 -1.210 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.997 -12.060 -2.844 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.962 -14.144 -3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.566 -13.601 -3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.463 -12.944 -5.606 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.994 -11.468 -4.786 1.00 0.00 H new ATOM 99 N LYS A 11 -2.646 -10.136 -2.949 1.00 0.00 N ATOM 100 CA LYS A 11 -3.433 -8.924 -2.758 1.00 0.00 C ATOM 101 C LYS A 11 -3.783 -8.286 -4.099 1.00 0.00 C ATOM 102 O LYS A 11 -3.101 -8.483 -5.105 1.00 0.00 O ATOM 103 CB LYS A 11 -2.666 -7.924 -1.891 1.00 0.00 C ATOM 104 CG LYS A 11 -2.929 -8.082 -0.403 1.00 0.00 C ATOM 105 CD LYS A 11 -1.732 -7.645 0.425 1.00 0.00 C ATOM 106 CE LYS A 11 -1.658 -8.403 1.741 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.257 -8.539 2.225 1.00 0.00 N ATOM 0 H LYS A 11 -1.922 -10.060 -3.664 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.359 -9.198 -2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.598 -8.039 -2.077 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.935 -6.912 -2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.801 -7.492 -0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.164 -9.123 -0.183 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.816 -7.809 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.797 -6.575 0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.253 -7.884 2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.096 -9.393 1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.118 -9.489 2.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.400 -8.398 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.072 -7.825 2.958 1.00 0.00 H new ATOM 121 N PRO A 12 -4.871 -7.501 -4.116 1.00 0.00 N ATOM 122 CA PRO A 12 -5.334 -6.816 -5.327 1.00 0.00 C ATOM 123 C PRO A 12 -4.396 -5.692 -5.752 1.00 0.00 C ATOM 124 O PRO A 12 -4.488 -5.183 -6.869 1.00 0.00 O ATOM 125 CB PRO A 12 -6.696 -6.250 -4.915 1.00 0.00 C ATOM 126 CG PRO A 12 -6.611 -6.100 -3.435 1.00 0.00 C ATOM 127 CD PRO A 12 -5.732 -7.221 -2.954 1.00 0.00 C ATOM 0 HA PRO A 12 -5.378 -7.488 -6.184 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.890 -5.293 -5.400 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.506 -6.921 -5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.191 -5.131 -3.165 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.600 -6.157 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.147 -6.928 -2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.316 -8.095 -2.667 1.00 0.00 H new ATOM 135 N PHE A 13 -3.493 -5.310 -4.855 1.00 0.00 N ATOM 136 CA PHE A 13 -2.538 -4.245 -5.138 1.00 0.00 C ATOM 137 C PHE A 13 -1.311 -4.362 -4.238 1.00 0.00 C ATOM 138 O PHE A 13 -1.388 -4.137 -3.030 1.00 0.00 O ATOM 139 CB PHE A 13 -3.196 -2.877 -4.946 1.00 0.00 C ATOM 140 CG PHE A 13 -4.409 -2.669 -5.806 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.666 -3.037 -5.354 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.293 -2.106 -7.067 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.784 -2.847 -6.145 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.407 -1.914 -7.862 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.655 -2.284 -7.399 1.00 0.00 C ATOM 0 H PHE A 13 -3.403 -5.722 -3.926 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.218 -4.344 -6.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.479 -2.762 -3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.466 -2.098 -5.166 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.774 -3.477 -4.374 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.320 -1.814 -7.433 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.758 -3.139 -5.782 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.302 -1.476 -8.843 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.528 -2.133 -8.017 1.00 0.00 H new ATOM 155 N LYS A 14 -0.179 -4.717 -4.836 1.00 0.00 N ATOM 156 CA LYS A 14 1.067 -4.865 -4.092 1.00 0.00 C ATOM 157 C LYS A 14 2.200 -4.105 -4.773 1.00 0.00 C ATOM 158 O LYS A 14 2.190 -3.912 -5.989 1.00 0.00 O ATOM 159 CB LYS A 14 1.435 -6.344 -3.963 1.00 0.00 C ATOM 160 CG LYS A 14 1.177 -7.148 -5.226 1.00 0.00 C ATOM 161 CD LYS A 14 1.658 -8.582 -5.082 1.00 0.00 C ATOM 162 CE LYS A 14 1.832 -9.250 -6.437 1.00 0.00 C ATOM 163 NZ LYS A 14 0.527 -9.476 -7.117 1.00 0.00 N ATOM 0 H LYS A 14 -0.098 -4.908 -5.835 1.00 0.00 H new ATOM 0 HA LYS A 14 0.919 -4.446 -3.097 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.490 -6.426 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.867 -6.781 -3.142 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.110 -7.142 -5.451 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.683 -6.676 -6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.606 -8.597 -4.544 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.943 -9.148 -4.485 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.468 -8.629 -7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.344 -10.204 -6.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.687 -9.964 -8.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.083 -10.061 -6.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.065 -8.561 -7.294 1.00 0.00 H new ATOM 177 N CYS A 15 3.178 -3.677 -3.981 1.00 0.00 N ATOM 178 CA CYS A 15 4.320 -2.939 -4.507 1.00 0.00 C ATOM 179 C CYS A 15 5.140 -3.809 -5.456 1.00 0.00 C ATOM 180 O CYS A 15 5.224 -5.024 -5.282 1.00 0.00 O ATOM 181 CB CYS A 15 5.204 -2.441 -3.361 1.00 0.00 C ATOM 182 SG CYS A 15 6.521 -1.295 -3.882 1.00 0.00 S ATOM 0 H CYS A 15 3.202 -3.829 -2.973 1.00 0.00 H new ATOM 0 HA CYS A 15 3.942 -2.082 -5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.576 -1.944 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.659 -3.300 -2.867 1.00 0.00 H new ATOM 187 N GLU A 16 5.743 -3.176 -6.458 1.00 0.00 N ATOM 188 CA GLU A 16 6.556 -3.893 -7.434 1.00 0.00 C ATOM 189 C GLU A 16 8.015 -3.947 -6.992 1.00 0.00 C ATOM 190 O GLU A 16 8.784 -4.787 -7.458 1.00 0.00 O ATOM 191 CB GLU A 16 6.451 -3.225 -8.806 1.00 0.00 C ATOM 192 CG GLU A 16 7.514 -2.168 -9.052 1.00 0.00 C ATOM 193 CD GLU A 16 7.431 -1.569 -10.442 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.318 -1.182 -10.855 1.00 0.00 O ATOM 195 OE2 GLU A 16 8.478 -1.486 -11.117 1.00 0.00 O ATOM 0 H GLU A 16 5.684 -2.170 -6.615 1.00 0.00 H new ATOM 0 HA GLU A 16 6.178 -4.913 -7.505 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.525 -3.989 -9.579 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.466 -2.767 -8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.410 -1.375 -8.312 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.500 -2.610 -8.909 1.00 0.00 H new ATOM 202 N GLU A 17 8.389 -3.043 -6.091 1.00 0.00 N ATOM 203 CA GLU A 17 9.756 -2.987 -5.588 1.00 0.00 C ATOM 204 C GLU A 17 10.011 -4.103 -4.579 1.00 0.00 C ATOM 205 O GLU A 17 10.858 -4.970 -4.795 1.00 0.00 O ATOM 206 CB GLU A 17 10.029 -1.627 -4.941 1.00 0.00 C ATOM 207 CG GLU A 17 10.247 -0.508 -5.945 1.00 0.00 C ATOM 208 CD GLU A 17 11.642 -0.521 -6.540 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.011 -1.535 -7.167 1.00 0.00 O ATOM 210 OE2 GLU A 17 12.365 0.484 -6.377 1.00 0.00 O ATOM 0 H GLU A 17 7.765 -2.340 -5.695 1.00 0.00 H new ATOM 0 HA GLU A 17 10.432 -3.123 -6.432 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.190 -1.366 -4.296 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.909 -1.708 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.513 -0.596 -6.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.073 0.451 -5.458 1.00 0.00 H new ATOM 217 N CYS A 18 9.272 -4.075 -3.475 1.00 0.00 N ATOM 218 CA CYS A 18 9.416 -5.082 -2.431 1.00 0.00 C ATOM 219 C CYS A 18 8.301 -6.120 -2.518 1.00 0.00 C ATOM 220 O CYS A 18 8.559 -7.323 -2.549 1.00 0.00 O ATOM 221 CB CYS A 18 9.407 -4.422 -1.051 1.00 0.00 C ATOM 222 SG CYS A 18 8.021 -3.269 -0.789 1.00 0.00 S ATOM 0 H CYS A 18 8.566 -3.365 -3.280 1.00 0.00 H new ATOM 0 HA CYS A 18 10.371 -5.587 -2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.368 -5.200 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.345 -3.884 -0.911 1.00 0.00 H new ATOM 227 N GLY A 19 7.060 -5.645 -2.558 1.00 0.00 N ATOM 228 CA GLY A 19 5.924 -6.545 -2.642 1.00 0.00 C ATOM 229 C GLY A 19 4.914 -6.307 -1.536 1.00 0.00 C ATOM 230 O GLY A 19 4.115 -7.187 -1.215 1.00 0.00 O ATOM 0 H GLY A 19 6.821 -4.654 -2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.436 -6.420 -3.609 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.276 -7.575 -2.593 1.00 0.00 H new ATOM 234 N LYS A 20 4.950 -5.115 -0.951 1.00 0.00 N ATOM 235 CA LYS A 20 4.031 -4.763 0.125 1.00 0.00 C ATOM 236 C LYS A 20 2.609 -5.204 -0.207 1.00 0.00 C ATOM 237 O LYS A 20 2.311 -5.567 -1.344 1.00 0.00 O ATOM 238 CB LYS A 20 4.063 -3.254 0.377 1.00 0.00 C ATOM 239 CG LYS A 20 3.862 -2.876 1.835 1.00 0.00 C ATOM 240 CD LYS A 20 5.189 -2.681 2.548 1.00 0.00 C ATOM 241 CE LYS A 20 5.046 -1.756 3.747 1.00 0.00 C ATOM 242 NZ LYS A 20 4.139 -2.326 4.782 1.00 0.00 N ATOM 0 H LYS A 20 5.606 -4.376 -1.204 1.00 0.00 H new ATOM 0 HA LYS A 20 4.352 -5.283 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.019 -2.857 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.288 -2.777 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.277 -1.959 1.897 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.289 -3.655 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.573 -3.647 2.876 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.920 -2.267 1.853 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.028 -1.574 4.185 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.660 -0.791 3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.121 -1.699 5.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.179 -2.413 4.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.483 -3.265 5.066 1.00 0.00 H new ATOM 256 N GLY A 21 1.734 -5.168 0.794 1.00 0.00 N ATOM 257 CA GLY A 21 0.354 -5.565 0.586 1.00 0.00 C ATOM 258 C GLY A 21 -0.619 -4.427 0.823 1.00 0.00 C ATOM 259 O GLY A 21 -0.578 -3.772 1.865 1.00 0.00 O ATOM 0 H GLY A 21 1.956 -4.871 1.744 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.235 -5.934 -0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.112 -6.391 1.255 1.00 0.00 H new ATOM 263 N PHE A 22 -1.496 -4.189 -0.147 1.00 0.00 N ATOM 264 CA PHE A 22 -2.482 -3.119 -0.040 1.00 0.00 C ATOM 265 C PHE A 22 -3.821 -3.554 -0.628 1.00 0.00 C ATOM 266 O PHE A 22 -3.884 -4.477 -1.441 1.00 0.00 O ATOM 267 CB PHE A 22 -1.981 -1.863 -0.756 1.00 0.00 C ATOM 268 CG PHE A 22 -0.571 -1.490 -0.398 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.260 -1.047 0.878 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.444 -1.583 -1.337 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.037 -0.704 1.210 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.742 -1.242 -1.009 1.00 0.00 C ATOM 273 CZ PHE A 22 2.039 -0.801 0.265 1.00 0.00 C ATOM 0 H PHE A 22 -1.544 -4.722 -1.015 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.625 -2.894 1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.045 -2.019 -1.833 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.641 -1.030 -0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.040 -0.969 1.621 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.218 -1.926 -2.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.267 -0.360 2.208 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.524 -1.320 -1.749 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.053 -0.532 0.522 1.00 0.00 H new ATOM 283 N TYR A 23 -4.889 -2.882 -0.212 1.00 0.00 N ATOM 284 CA TYR A 23 -6.227 -3.200 -0.694 1.00 0.00 C ATOM 285 C TYR A 23 -6.690 -2.180 -1.729 1.00 0.00 C ATOM 286 O TYR A 23 -7.439 -2.507 -2.651 1.00 0.00 O ATOM 287 CB TYR A 23 -7.216 -3.244 0.473 1.00 0.00 C ATOM 288 CG TYR A 23 -7.354 -4.613 1.098 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.347 -5.562 0.970 1.00 0.00 C ATOM 290 CD2 TYR A 23 -8.492 -4.959 1.816 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.470 -6.815 1.539 1.00 0.00 C ATOM 292 CE2 TYR A 23 -8.623 -6.209 2.390 1.00 0.00 C ATOM 293 CZ TYR A 23 -7.609 -7.133 2.248 1.00 0.00 C ATOM 294 OH TYR A 23 -7.735 -8.380 2.817 1.00 0.00 O ATOM 0 H TYR A 23 -4.854 -2.114 0.458 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.191 -4.181 -1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.895 -2.536 1.237 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.194 -2.914 0.122 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.453 -5.316 0.416 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.288 -4.238 1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.678 -7.541 1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.514 -6.461 2.946 1.00 0.00 H new ATOM 0 HH TYR A 23 -8.596 -8.442 3.282 1.00 0.00 H new ATOM 304 N THR A 24 -6.238 -0.939 -1.571 1.00 0.00 N ATOM 305 CA THR A 24 -6.605 0.131 -2.490 1.00 0.00 C ATOM 306 C THR A 24 -5.417 0.548 -3.350 1.00 0.00 C ATOM 307 O THR A 24 -4.277 0.554 -2.889 1.00 0.00 O ATOM 308 CB THR A 24 -7.135 1.363 -1.734 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.130 1.862 -0.845 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.390 1.017 -0.947 1.00 0.00 C ATOM 0 H THR A 24 -5.617 -0.651 -0.815 1.00 0.00 H new ATOM 0 HA THR A 24 -7.395 -0.260 -3.131 1.00 0.00 H new ATOM 0 HB THR A 24 -7.385 2.131 -2.466 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.221 1.428 0.029 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.746 1.903 -0.421 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.163 0.666 -1.631 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.162 0.234 -0.224 1.00 0.00 H new ATOM 318 N ASN A 25 -5.693 0.898 -4.602 1.00 0.00 N ATOM 319 CA ASN A 25 -4.646 1.317 -5.527 1.00 0.00 C ATOM 320 C ASN A 25 -3.924 2.556 -5.006 1.00 0.00 C ATOM 321 O ASN A 25 -2.696 2.589 -4.937 1.00 0.00 O ATOM 322 CB ASN A 25 -5.240 1.602 -6.908 1.00 0.00 C ATOM 323 CG ASN A 25 -4.177 1.705 -7.984 1.00 0.00 C ATOM 324 OD1 ASN A 25 -2.982 1.752 -7.690 1.00 0.00 O ATOM 325 ND2 ASN A 25 -4.608 1.740 -9.240 1.00 0.00 N ATOM 0 H ASN A 25 -6.632 0.900 -4.999 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.923 0.505 -5.610 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.942 0.810 -7.169 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.808 2.532 -6.872 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.939 1.808 -10.007 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.608 1.698 -9.437 1.00 0.00 H new ATOM 332 N SER A 26 -4.697 3.574 -4.639 1.00 0.00 N ATOM 333 CA SER A 26 -4.132 4.817 -4.127 1.00 0.00 C ATOM 334 C SER A 26 -3.011 4.534 -3.131 1.00 0.00 C ATOM 335 O SER A 26 -1.923 5.101 -3.229 1.00 0.00 O ATOM 336 CB SER A 26 -5.221 5.660 -3.461 1.00 0.00 C ATOM 337 OG SER A 26 -5.838 6.528 -4.396 1.00 0.00 O ATOM 0 H SER A 26 -5.716 3.562 -4.687 1.00 0.00 H new ATOM 0 HA SER A 26 -3.716 5.372 -4.968 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.971 5.006 -3.018 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.788 6.244 -2.649 1.00 0.00 H new ATOM 0 HG SER A 26 -6.531 7.054 -3.946 1.00 0.00 H new ATOM 343 N GLN A 27 -3.287 3.655 -2.173 1.00 0.00 N ATOM 344 CA GLN A 27 -2.302 3.298 -1.159 1.00 0.00 C ATOM 345 C GLN A 27 -1.068 2.667 -1.795 1.00 0.00 C ATOM 346 O GLN A 27 0.060 3.079 -1.526 1.00 0.00 O ATOM 347 CB GLN A 27 -2.915 2.334 -0.141 1.00 0.00 C ATOM 348 CG GLN A 27 -3.593 3.032 1.027 1.00 0.00 C ATOM 349 CD GLN A 27 -4.613 4.060 0.579 1.00 0.00 C ATOM 350 OE1 GLN A 27 -4.265 5.070 -0.034 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.880 3.809 0.884 1.00 0.00 N ATOM 0 H GLN A 27 -4.183 3.178 -2.078 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.997 4.211 -0.648 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.643 1.700 -0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.133 1.678 0.243 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.084 2.288 1.655 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.837 3.520 1.642 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.123 2.959 1.393 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.610 4.466 0.609 1.00 0.00 H new ATOM 360 N CYS A 28 -1.291 1.667 -2.641 1.00 0.00 N ATOM 361 CA CYS A 28 -0.196 0.978 -3.315 1.00 0.00 C ATOM 362 C CYS A 28 0.772 1.978 -3.940 1.00 0.00 C ATOM 363 O CYS A 28 1.989 1.825 -3.839 1.00 0.00 O ATOM 364 CB CYS A 28 -0.743 0.039 -4.391 1.00 0.00 C ATOM 365 SG CYS A 28 0.534 -0.775 -5.379 1.00 0.00 S ATOM 0 H CYS A 28 -2.219 1.316 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 28 0.345 0.392 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.359 -0.723 -3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.395 0.606 -5.055 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.027 -1.549 -6.260 1.00 0.00 H new ATOM 371 N TYR A 29 0.223 2.999 -4.587 1.00 0.00 N ATOM 372 CA TYR A 29 1.038 4.022 -5.233 1.00 0.00 C ATOM 373 C TYR A 29 1.800 4.844 -4.198 1.00 0.00 C ATOM 374 O TYR A 29 2.999 5.084 -4.340 1.00 0.00 O ATOM 375 CB TYR A 29 0.160 4.941 -6.085 1.00 0.00 C ATOM 376 CG TYR A 29 0.905 5.610 -7.217 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.033 6.384 -6.972 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.482 5.469 -8.533 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.716 6.998 -8.003 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.160 6.078 -9.571 1.00 0.00 C ATOM 381 CZ TYR A 29 2.276 6.842 -9.301 1.00 0.00 C ATOM 382 OH TYR A 29 2.955 7.451 -10.332 1.00 0.00 O ATOM 0 H TYR A 29 -0.783 3.141 -4.679 1.00 0.00 H new ATOM 0 HA TYR A 29 1.761 3.522 -5.877 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.666 4.361 -6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.277 5.708 -5.445 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.381 6.507 -5.957 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.392 4.873 -8.748 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.590 7.597 -7.794 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.818 5.957 -10.588 1.00 0.00 H new ATOM 0 HH TYR A 29 2.516 7.240 -11.182 1.00 0.00 H new ATOM 392 N SER A 30 1.094 5.273 -3.156 1.00 0.00 N ATOM 393 CA SER A 30 1.702 6.072 -2.098 1.00 0.00 C ATOM 394 C SER A 30 3.021 5.455 -1.642 1.00 0.00 C ATOM 395 O SER A 30 4.069 6.101 -1.684 1.00 0.00 O ATOM 396 CB SER A 30 0.746 6.195 -0.910 1.00 0.00 C ATOM 397 OG SER A 30 1.143 7.242 -0.042 1.00 0.00 O ATOM 0 H SER A 30 0.101 5.081 -3.022 1.00 0.00 H new ATOM 0 HA SER A 30 1.904 7.066 -2.497 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.265 6.382 -1.271 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.720 5.254 -0.361 1.00 0.00 H new ATOM 0 HG SER A 30 0.515 7.301 0.708 1.00 0.00 H new ATOM 403 N HIS A 31 2.962 4.201 -1.206 1.00 0.00 N ATOM 404 CA HIS A 31 4.151 3.496 -0.742 1.00 0.00 C ATOM 405 C HIS A 31 5.230 3.482 -1.821 1.00 0.00 C ATOM 406 O HIS A 31 6.372 3.868 -1.574 1.00 0.00 O ATOM 407 CB HIS A 31 3.797 2.064 -0.341 1.00 0.00 C ATOM 408 CG HIS A 31 4.976 1.141 -0.311 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.648 0.815 0.848 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.602 0.471 -1.308 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.637 -0.013 0.563 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.630 -0.238 -0.738 1.00 0.00 N ATOM 0 H HIS A 31 2.103 3.652 -1.164 1.00 0.00 H new ATOM 0 HA HIS A 31 4.539 4.024 0.129 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.331 2.076 0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.057 1.672 -1.039 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.417 1.159 1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.341 0.491 -2.356 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.333 -0.434 1.273 1.00 0.00 H new ATOM 420 N GLN A 32 4.859 3.035 -3.017 1.00 0.00 N ATOM 421 CA GLN A 32 5.796 2.971 -4.132 1.00 0.00 C ATOM 422 C GLN A 32 6.750 4.160 -4.111 1.00 0.00 C ATOM 423 O GLN A 32 7.969 3.992 -4.149 1.00 0.00 O ATOM 424 CB GLN A 32 5.039 2.932 -5.460 1.00 0.00 C ATOM 425 CG GLN A 32 5.769 2.172 -6.555 1.00 0.00 C ATOM 426 CD GLN A 32 4.985 2.120 -7.852 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.758 3.145 -8.495 1.00 0.00 O ATOM 428 NE2 GLN A 32 4.568 0.922 -8.244 1.00 0.00 N ATOM 0 H GLN A 32 3.917 2.712 -3.238 1.00 0.00 H new ATOM 0 HA GLN A 32 6.382 2.058 -4.029 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.064 2.473 -5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.859 3.953 -5.796 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.735 2.643 -6.737 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.969 1.156 -6.215 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.779 0.099 -7.680 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.037 0.825 -9.109 1.00 0.00 H new ATOM 437 N ARG A 33 6.187 5.363 -4.051 1.00 0.00 N ATOM 438 CA ARG A 33 6.988 6.581 -4.027 1.00 0.00 C ATOM 439 C ARG A 33 8.186 6.425 -3.094 1.00 0.00 C ATOM 440 O ARG A 33 9.308 6.794 -3.441 1.00 0.00 O ATOM 441 CB ARG A 33 6.134 7.770 -3.583 1.00 0.00 C ATOM 442 CG ARG A 33 4.914 8.003 -4.459 1.00 0.00 C ATOM 443 CD ARG A 33 4.245 9.331 -4.140 1.00 0.00 C ATOM 444 NE ARG A 33 3.874 9.432 -2.731 1.00 0.00 N ATOM 445 CZ ARG A 33 2.967 10.286 -2.269 1.00 0.00 C ATOM 446 NH1 ARG A 33 2.343 11.109 -3.100 1.00 0.00 N ATOM 447 NH2 ARG A 33 2.684 10.319 -0.973 1.00 0.00 N ATOM 0 H ARG A 33 5.180 5.520 -4.018 1.00 0.00 H new ATOM 0 HA ARG A 33 7.356 6.764 -5.036 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.808 7.609 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.749 8.670 -3.585 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.209 7.986 -5.508 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.201 7.191 -4.315 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.920 10.148 -4.397 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.355 9.446 -4.758 1.00 0.00 H new ATOM 0 HE ARG A 33 4.337 8.813 -2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.559 11.088 -4.097 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.647 11.764 -2.743 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.163 9.688 -0.330 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.988 10.975 -0.620 1.00 0.00 H new ATOM 461 N SER A 34 7.939 5.877 -1.909 1.00 0.00 N ATOM 462 CA SER A 34 8.996 5.677 -0.924 1.00 0.00 C ATOM 463 C SER A 34 10.280 5.198 -1.595 1.00 0.00 C ATOM 464 O SER A 34 11.351 5.772 -1.394 1.00 0.00 O ATOM 465 CB SER A 34 8.552 4.665 0.134 1.00 0.00 C ATOM 466 OG SER A 34 9.622 4.330 1.000 1.00 0.00 O ATOM 0 H SER A 34 7.016 5.563 -1.607 1.00 0.00 H new ATOM 0 HA SER A 34 9.194 6.634 -0.441 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.727 5.079 0.714 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.179 3.764 -0.354 1.00 0.00 H new ATOM 0 HG SER A 34 9.312 3.683 1.668 1.00 0.00 H new ATOM 472 N HIS A 35 10.164 4.141 -2.393 1.00 0.00 N ATOM 473 CA HIS A 35 11.315 3.584 -3.095 1.00 0.00 C ATOM 474 C HIS A 35 11.975 4.638 -3.979 1.00 0.00 C ATOM 475 O HIS A 35 11.296 5.397 -4.670 1.00 0.00 O ATOM 476 CB HIS A 35 10.889 2.384 -3.943 1.00 0.00 C ATOM 477 CG HIS A 35 10.551 1.169 -3.135 1.00 0.00 C ATOM 478 ND1 HIS A 35 11.507 0.350 -2.571 1.00 0.00 N ATOM 479 CD2 HIS A 35 9.354 0.637 -2.795 1.00 0.00 C ATOM 480 CE1 HIS A 35 10.912 -0.634 -1.922 1.00 0.00 C ATOM 481 NE2 HIS A 35 9.606 -0.483 -2.042 1.00 0.00 N ATOM 0 H HIS A 35 9.286 3.654 -2.569 1.00 0.00 H new ATOM 0 HA HIS A 35 12.040 3.255 -2.350 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.023 2.663 -4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.692 2.137 -4.637 1.00 0.00 H new ATOM 0 HD1 HIS A 35 12.516 0.484 -2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.382 1.022 -3.066 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.409 -1.428 -1.384 1.00 0.00 H new ATOM 489 N SER A 36 13.303 4.679 -3.950 1.00 0.00 N ATOM 490 CA SER A 36 14.055 5.643 -4.745 1.00 0.00 C ATOM 491 C SER A 36 15.007 4.932 -5.702 1.00 0.00 C ATOM 492 O SER A 36 16.123 4.570 -5.331 1.00 0.00 O ATOM 493 CB SER A 36 14.842 6.585 -3.832 1.00 0.00 C ATOM 494 OG SER A 36 14.000 7.585 -3.284 1.00 0.00 O ATOM 0 H SER A 36 13.880 4.056 -3.385 1.00 0.00 H new ATOM 0 HA SER A 36 13.345 6.226 -5.332 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.305 6.014 -3.027 1.00 0.00 H new ATOM 0 HB3 SER A 36 15.649 7.053 -4.396 1.00 0.00 H new ATOM 0 HG SER A 36 14.526 8.173 -2.703 1.00 0.00 H new ATOM 500 N GLY A 37 14.557 4.737 -6.938 1.00 0.00 N ATOM 501 CA GLY A 37 15.380 4.070 -7.930 1.00 0.00 C ATOM 502 C GLY A 37 15.145 2.573 -7.968 1.00 0.00 C ATOM 503 O GLY A 37 14.599 2.001 -7.026 1.00 0.00 O ATOM 0 H GLY A 37 13.638 5.029 -7.270 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.172 4.492 -8.913 1.00 0.00 H new ATOM 0 HA3 GLY A 37 16.431 4.264 -7.716 1.00 0.00 H new ATOM 507 N GLU A 38 15.556 1.939 -9.062 1.00 0.00 N ATOM 508 CA GLU A 38 15.384 0.499 -9.219 1.00 0.00 C ATOM 509 C GLU A 38 16.656 -0.246 -8.827 1.00 0.00 C ATOM 510 O GLU A 38 17.766 0.242 -9.039 1.00 0.00 O ATOM 511 CB GLU A 38 15.007 0.163 -10.663 1.00 0.00 C ATOM 512 CG GLU A 38 14.676 -1.304 -10.880 1.00 0.00 C ATOM 513 CD GLU A 38 13.388 -1.719 -10.196 1.00 0.00 C ATOM 514 OE1 GLU A 38 12.440 -0.906 -10.171 1.00 0.00 O ATOM 515 OE2 GLU A 38 13.328 -2.857 -9.685 1.00 0.00 O ATOM 0 H GLU A 38 16.010 2.399 -9.851 1.00 0.00 H new ATOM 0 HA GLU A 38 14.578 0.180 -8.557 1.00 0.00 H new ATOM 0 HB2 GLU A 38 14.149 0.768 -10.956 1.00 0.00 H new ATOM 0 HB3 GLU A 38 15.832 0.442 -11.319 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.595 -1.500 -11.949 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.496 -1.917 -10.505 1.00 0.00 H new ATOM 522 N LYS A 39 16.487 -1.433 -8.253 1.00 0.00 N ATOM 523 CA LYS A 39 17.620 -2.248 -7.832 1.00 0.00 C ATOM 524 C LYS A 39 17.339 -3.730 -8.062 1.00 0.00 C ATOM 525 O LYS A 39 16.191 -4.173 -8.084 1.00 0.00 O ATOM 526 CB LYS A 39 17.930 -2.001 -6.354 1.00 0.00 C ATOM 527 CG LYS A 39 18.787 -0.771 -6.109 1.00 0.00 C ATOM 528 CD LYS A 39 19.544 -0.871 -4.796 1.00 0.00 C ATOM 529 CE LYS A 39 19.818 0.503 -4.205 1.00 0.00 C ATOM 530 NZ LYS A 39 20.986 1.163 -4.852 1.00 0.00 N ATOM 0 H LYS A 39 15.575 -1.852 -8.069 1.00 0.00 H new ATOM 0 HA LYS A 39 18.484 -1.962 -8.432 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.993 -1.895 -5.808 1.00 0.00 H new ATOM 0 HB3 LYS A 39 18.439 -2.875 -5.947 1.00 0.00 H new ATOM 0 HG2 LYS A 39 19.494 -0.650 -6.929 1.00 0.00 H new ATOM 0 HG3 LYS A 39 18.155 0.117 -6.099 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.968 -1.465 -4.087 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.487 -1.394 -4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.935 1.131 -4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.002 0.408 -3.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.140 2.097 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 21.834 0.576 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.801 1.277 -5.869 1.00 0.00 H new ATOM 544 N PRO A 40 18.412 -4.516 -8.238 1.00 0.00 N ATOM 545 CA PRO A 40 18.307 -5.960 -8.468 1.00 0.00 C ATOM 546 C PRO A 40 17.837 -6.711 -7.227 1.00 0.00 C ATOM 547 O PRO A 40 17.791 -6.153 -6.131 1.00 0.00 O ATOM 548 CB PRO A 40 19.737 -6.367 -8.830 1.00 0.00 C ATOM 549 CG PRO A 40 20.599 -5.335 -8.186 1.00 0.00 C ATOM 550 CD PRO A 40 19.811 -4.055 -8.224 1.00 0.00 C ATOM 0 HA PRO A 40 17.574 -6.198 -9.239 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.970 -7.365 -8.459 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.882 -6.386 -9.910 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.841 -5.614 -7.161 1.00 0.00 H new ATOM 0 HG3 PRO A 40 21.544 -5.228 -8.719 1.00 0.00 H new ATOM 0 HD2 PRO A 40 20.019 -3.429 -7.356 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.048 -3.463 -9.108 1.00 0.00 H new ATOM 558 N SER A 41 17.488 -7.981 -7.407 1.00 0.00 N ATOM 559 CA SER A 41 17.018 -8.809 -6.302 1.00 0.00 C ATOM 560 C SER A 41 18.094 -9.801 -5.871 1.00 0.00 C ATOM 561 O SER A 41 18.522 -9.808 -4.717 1.00 0.00 O ATOM 562 CB SER A 41 15.747 -9.560 -6.704 1.00 0.00 C ATOM 563 OG SER A 41 14.590 -8.792 -6.422 1.00 0.00 O ATOM 0 H SER A 41 17.522 -8.459 -8.307 1.00 0.00 H new ATOM 0 HA SER A 41 16.793 -8.155 -5.460 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.781 -9.795 -7.768 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.697 -10.509 -6.169 1.00 0.00 H new ATOM 0 HG SER A 41 13.791 -9.293 -6.690 1.00 0.00 H new ATOM 569 N GLY A 42 18.527 -10.640 -6.808 1.00 0.00 N ATOM 570 CA GLY A 42 19.549 -11.625 -6.506 1.00 0.00 C ATOM 571 C GLY A 42 19.074 -13.044 -6.746 1.00 0.00 C ATOM 572 O GLY A 42 17.904 -13.372 -6.548 1.00 0.00 O ATOM 0 H GLY A 42 18.188 -10.655 -7.770 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.429 -11.431 -7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.856 -11.519 -5.465 1.00 0.00 H new ATOM 576 N PRO A 43 19.996 -13.915 -7.185 1.00 0.00 N ATOM 577 CA PRO A 43 19.688 -15.321 -7.463 1.00 0.00 C ATOM 578 C PRO A 43 19.402 -16.114 -6.192 1.00 0.00 C ATOM 579 O PRO A 43 19.010 -17.279 -6.251 1.00 0.00 O ATOM 580 CB PRO A 43 20.961 -15.835 -8.140 1.00 0.00 C ATOM 581 CG PRO A 43 22.043 -14.942 -7.639 1.00 0.00 C ATOM 582 CD PRO A 43 21.409 -13.593 -7.443 1.00 0.00 C ATOM 0 HA PRO A 43 18.791 -15.430 -8.073 1.00 0.00 H new ATOM 0 HB2 PRO A 43 21.155 -16.876 -7.881 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.879 -15.787 -9.226 1.00 0.00 H new ATOM 0 HG2 PRO A 43 22.457 -15.318 -6.704 1.00 0.00 H new ATOM 0 HG3 PRO A 43 22.865 -14.887 -8.353 1.00 0.00 H new ATOM 0 HD2 PRO A 43 21.858 -13.056 -6.608 1.00 0.00 H new ATOM 0 HD3 PRO A 43 21.523 -12.963 -8.325 1.00 0.00 H new ATOM 590 N SER A 44 19.600 -15.474 -5.044 1.00 0.00 N ATOM 591 CA SER A 44 19.366 -16.121 -3.758 1.00 0.00 C ATOM 592 C SER A 44 17.977 -16.751 -3.712 1.00 0.00 C ATOM 593 O SER A 44 17.006 -16.111 -3.310 1.00 0.00 O ATOM 594 CB SER A 44 19.519 -15.111 -2.620 1.00 0.00 C ATOM 595 OG SER A 44 20.742 -14.403 -2.727 1.00 0.00 O ATOM 0 H SER A 44 19.922 -14.508 -4.978 1.00 0.00 H new ATOM 0 HA SER A 44 20.108 -16.910 -3.635 1.00 0.00 H new ATOM 0 HB2 SER A 44 18.686 -14.409 -2.639 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.478 -15.629 -1.662 1.00 0.00 H new ATOM 0 HG SER A 44 20.815 -13.762 -1.989 1.00 0.00 H new ATOM 601 N SER A 45 17.892 -18.011 -4.126 1.00 0.00 N ATOM 602 CA SER A 45 16.622 -18.728 -4.136 1.00 0.00 C ATOM 603 C SER A 45 16.848 -20.231 -4.273 1.00 0.00 C ATOM 604 O SER A 45 17.464 -20.692 -5.232 1.00 0.00 O ATOM 605 CB SER A 45 15.738 -18.227 -5.280 1.00 0.00 C ATOM 606 OG SER A 45 15.299 -16.901 -5.042 1.00 0.00 O ATOM 0 H SER A 45 18.687 -18.556 -4.459 1.00 0.00 H new ATOM 0 HA SER A 45 16.118 -18.539 -3.188 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.293 -18.267 -6.217 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.876 -18.884 -5.392 1.00 0.00 H new ATOM 0 HG SER A 45 15.600 -16.611 -4.156 1.00 0.00 H new ATOM 612 N GLY A 46 16.342 -20.990 -3.305 1.00 0.00 N ATOM 613 CA GLY A 46 16.499 -22.432 -3.336 1.00 0.00 C ATOM 614 C GLY A 46 15.463 -23.146 -2.490 1.00 0.00 C ATOM 615 O GLY A 46 15.051 -22.604 -1.465 1.00 0.00 O ATOM 0 H GLY A 46 15.827 -20.632 -2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 46 16.425 -22.780 -4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 46 17.496 -22.694 -2.982 1.00 0.00 H new TER 619 GLY A 46 HETATM 620 ZN ZN A 181 7.925 -1.367 -1.947 1.00 0.00 ZN