USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 25 ASN : amide:sc= 0.161 K(o=0.18,f=-1!) USER MOD Set 1.2: A 29 HIS :FLIP no HD1:sc= 0.0185 F(o=-1,f=0.18) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.0904 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 -161:sc= 1.22 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0389 X(o=-0.039,f=0.22) USER MOD Single : A 20 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.102) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc=-0.00068 X(o=-0.00068,f=-0.0085) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0581 K(o=-0.058,f=-1.1) USER MOD Single : A 36 THR OG1 : rot -81:sc= 1.19 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 10:sc= 0.465 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0138 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.079 -27.532 -3.356 1.00 0.00 N ATOM 2 CA GLY A 1 -13.249 -26.482 -2.369 1.00 0.00 C ATOM 3 C GLY A 1 -12.431 -25.247 -2.691 1.00 0.00 C ATOM 4 O GLY A 1 -11.628 -25.251 -3.624 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.944 -27.614 -3.928 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.276 -27.300 -3.975 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.895 -28.435 -2.874 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.303 -26.211 -2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.961 -26.859 -1.388 1.00 0.00 H new ATOM 8 N SER A 2 -12.636 -24.185 -1.917 1.00 0.00 N ATOM 9 CA SER A 2 -11.915 -22.935 -2.128 1.00 0.00 C ATOM 10 C SER A 2 -12.235 -21.931 -1.026 1.00 0.00 C ATOM 11 O SER A 2 -13.339 -21.921 -0.481 1.00 0.00 O ATOM 12 CB SER A 2 -12.269 -22.342 -3.493 1.00 0.00 C ATOM 13 OG SER A 2 -11.555 -21.140 -3.727 1.00 0.00 O ATOM 0 H SER A 2 -13.295 -24.166 -1.139 1.00 0.00 H new ATOM 0 HA SER A 2 -10.847 -23.151 -2.100 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.040 -23.064 -4.277 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.340 -22.148 -3.542 1.00 0.00 H new ATOM 0 HG SER A 2 -11.797 -20.782 -4.606 1.00 0.00 H new ATOM 19 N SER A 3 -11.261 -21.087 -0.701 1.00 0.00 N ATOM 20 CA SER A 3 -11.436 -20.081 0.339 1.00 0.00 C ATOM 21 C SER A 3 -11.269 -18.675 -0.231 1.00 0.00 C ATOM 22 O SER A 3 -10.637 -17.816 0.382 1.00 0.00 O ATOM 23 CB SER A 3 -10.432 -20.307 1.472 1.00 0.00 C ATOM 24 OG SER A 3 -10.511 -21.632 1.966 1.00 0.00 O ATOM 0 H SER A 3 -10.342 -21.080 -1.144 1.00 0.00 H new ATOM 0 HA SER A 3 -12.447 -20.176 0.735 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.422 -20.109 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.626 -19.602 2.280 1.00 0.00 H new ATOM 0 HG SER A 3 -9.859 -21.752 2.688 1.00 0.00 H new ATOM 30 N GLY A 4 -11.841 -18.450 -1.410 1.00 0.00 N ATOM 31 CA GLY A 4 -11.744 -17.148 -2.044 1.00 0.00 C ATOM 32 C GLY A 4 -13.047 -16.375 -1.982 1.00 0.00 C ATOM 33 O GLY A 4 -13.616 -16.021 -3.015 1.00 0.00 O ATOM 0 H GLY A 4 -12.369 -19.145 -1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.958 -16.569 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.450 -17.275 -3.086 1.00 0.00 H new ATOM 37 N SER A 5 -13.521 -16.113 -0.769 1.00 0.00 N ATOM 38 CA SER A 5 -14.768 -15.382 -0.576 1.00 0.00 C ATOM 39 C SER A 5 -14.563 -13.888 -0.811 1.00 0.00 C ATOM 40 O SER A 5 -15.271 -13.271 -1.607 1.00 0.00 O ATOM 41 CB SER A 5 -15.310 -15.619 0.835 1.00 0.00 C ATOM 42 OG SER A 5 -16.725 -15.533 0.858 1.00 0.00 O ATOM 0 H SER A 5 -13.060 -16.396 0.096 1.00 0.00 H new ATOM 0 HA SER A 5 -15.493 -15.750 -1.302 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.996 -16.601 1.188 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.886 -14.884 1.519 1.00 0.00 H new ATOM 0 HG SER A 5 -17.047 -15.690 1.770 1.00 0.00 H new ATOM 48 N SER A 6 -13.591 -13.314 -0.111 1.00 0.00 N ATOM 49 CA SER A 6 -13.294 -11.892 -0.239 1.00 0.00 C ATOM 50 C SER A 6 -12.578 -11.602 -1.555 1.00 0.00 C ATOM 51 O SER A 6 -13.032 -10.787 -2.356 1.00 0.00 O ATOM 52 CB SER A 6 -12.436 -11.420 0.937 1.00 0.00 C ATOM 53 OG SER A 6 -12.104 -10.048 0.807 1.00 0.00 O ATOM 0 H SER A 6 -12.995 -13.811 0.551 1.00 0.00 H new ATOM 0 HA SER A 6 -14.238 -11.347 -0.232 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.974 -11.580 1.871 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.524 -12.015 0.988 1.00 0.00 H new ATOM 0 HG SER A 6 -11.337 -9.841 1.381 1.00 0.00 H new ATOM 59 N GLY A 7 -11.453 -12.278 -1.770 1.00 0.00 N ATOM 60 CA GLY A 7 -10.690 -12.081 -2.988 1.00 0.00 C ATOM 61 C GLY A 7 -9.825 -10.837 -2.936 1.00 0.00 C ATOM 62 O GLY A 7 -8.689 -10.883 -2.465 1.00 0.00 O ATOM 0 H GLY A 7 -11.057 -12.959 -1.122 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.058 -12.952 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.374 -12.009 -3.834 1.00 0.00 H new ATOM 66 N SER A 8 -10.363 -9.723 -3.422 1.00 0.00 N ATOM 67 CA SER A 8 -9.630 -8.462 -3.434 1.00 0.00 C ATOM 68 C SER A 8 -9.167 -8.090 -2.028 1.00 0.00 C ATOM 69 O SER A 8 -9.452 -8.795 -1.061 1.00 0.00 O ATOM 70 CB SER A 8 -10.504 -7.345 -4.007 1.00 0.00 C ATOM 71 OG SER A 8 -10.729 -7.535 -5.393 1.00 0.00 O ATOM 0 H SER A 8 -11.304 -9.668 -3.813 1.00 0.00 H new ATOM 0 HA SER A 8 -8.751 -8.587 -4.067 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.458 -7.319 -3.481 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.023 -6.381 -3.842 1.00 0.00 H new ATOM 0 HG SER A 8 -11.291 -6.809 -5.736 1.00 0.00 H new ATOM 77 N GLY A 9 -8.450 -6.975 -1.924 1.00 0.00 N ATOM 78 CA GLY A 9 -7.958 -6.528 -0.634 1.00 0.00 C ATOM 79 C GLY A 9 -9.059 -6.427 0.403 1.00 0.00 C ATOM 80 O GLY A 9 -10.189 -6.848 0.160 1.00 0.00 O ATOM 0 H GLY A 9 -8.201 -6.374 -2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.193 -7.219 -0.281 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.480 -5.555 -0.748 1.00 0.00 H new ATOM 84 N GLU A 10 -8.728 -5.870 1.564 1.00 0.00 N ATOM 85 CA GLU A 10 -9.697 -5.718 2.642 1.00 0.00 C ATOM 86 C GLU A 10 -10.090 -4.254 2.819 1.00 0.00 C ATOM 87 O GLU A 10 -11.271 -3.925 2.934 1.00 0.00 O ATOM 88 CB GLU A 10 -9.127 -6.267 3.952 1.00 0.00 C ATOM 89 CG GLU A 10 -8.943 -7.775 3.951 1.00 0.00 C ATOM 90 CD GLU A 10 -10.126 -8.507 3.348 1.00 0.00 C ATOM 91 OE1 GLU A 10 -11.126 -8.712 4.066 1.00 0.00 O ATOM 92 OE2 GLU A 10 -10.051 -8.874 2.156 1.00 0.00 O ATOM 0 H GLU A 10 -7.796 -5.517 1.782 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.589 -6.286 2.376 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.165 -5.792 4.147 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.791 -5.991 4.771 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.042 -8.027 3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.791 -8.119 4.974 1.00 0.00 H new ATOM 99 N LYS A 11 -9.091 -3.379 2.842 1.00 0.00 N ATOM 100 CA LYS A 11 -9.329 -1.949 3.004 1.00 0.00 C ATOM 101 C LYS A 11 -8.933 -1.185 1.745 1.00 0.00 C ATOM 102 O LYS A 11 -7.965 -1.523 1.063 1.00 0.00 O ATOM 103 CB LYS A 11 -8.546 -1.414 4.205 1.00 0.00 C ATOM 104 CG LYS A 11 -8.932 -2.065 5.522 1.00 0.00 C ATOM 105 CD LYS A 11 -8.690 -1.133 6.697 1.00 0.00 C ATOM 106 CE LYS A 11 -8.517 -1.906 7.995 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.815 -2.419 8.513 1.00 0.00 N ATOM 0 H LYS A 11 -8.108 -3.635 2.750 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.395 -1.801 3.177 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.481 -1.568 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.704 -0.338 4.281 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.984 -2.350 5.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.357 -2.981 5.658 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.800 -0.532 6.509 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.527 -0.442 6.793 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.836 -2.741 7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.057 -1.261 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.654 -2.940 9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.457 -1.621 8.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.242 -3.055 7.810 1.00 0.00 H new ATOM 121 N PRO A 12 -9.697 -0.129 1.427 1.00 0.00 N ATOM 122 CA PRO A 12 -9.444 0.706 0.249 1.00 0.00 C ATOM 123 C PRO A 12 -8.177 1.542 0.393 1.00 0.00 C ATOM 124 O PRO A 12 -7.384 1.651 -0.542 1.00 0.00 O ATOM 125 CB PRO A 12 -10.677 1.610 0.184 1.00 0.00 C ATOM 126 CG PRO A 12 -11.177 1.671 1.586 1.00 0.00 C ATOM 127 CD PRO A 12 -10.867 0.331 2.195 1.00 0.00 C ATOM 0 HA PRO A 12 -9.289 0.108 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.421 2.602 -0.189 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.432 1.202 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.689 2.473 2.140 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.248 1.872 1.610 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.642 0.415 3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.706 -0.358 2.100 1.00 0.00 H new ATOM 135 N PHE A 13 -7.992 2.130 1.570 1.00 0.00 N ATOM 136 CA PHE A 13 -6.821 2.957 1.836 1.00 0.00 C ATOM 137 C PHE A 13 -5.667 2.111 2.366 1.00 0.00 C ATOM 138 O PHE A 13 -5.722 1.598 3.483 1.00 0.00 O ATOM 139 CB PHE A 13 -7.165 4.058 2.841 1.00 0.00 C ATOM 140 CG PHE A 13 -8.524 4.660 2.629 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.723 5.632 1.661 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.604 4.255 3.397 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.972 6.188 1.463 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.856 4.807 3.203 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.040 5.776 2.236 1.00 0.00 C ATOM 0 H PHE A 13 -8.638 2.049 2.355 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.511 3.416 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.111 3.648 3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.414 4.845 2.777 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.891 5.959 1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.466 3.499 4.156 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.113 6.944 0.705 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.690 4.481 3.807 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.017 6.211 2.085 1.00 0.00 H new ATOM 155 N GLN A 14 -4.623 1.971 1.555 1.00 0.00 N ATOM 156 CA GLN A 14 -3.456 1.186 1.942 1.00 0.00 C ATOM 157 C GLN A 14 -2.166 1.896 1.543 1.00 0.00 C ATOM 158 O GLN A 14 -2.089 2.517 0.482 1.00 0.00 O ATOM 159 CB GLN A 14 -3.510 -0.199 1.296 1.00 0.00 C ATOM 160 CG GLN A 14 -4.712 -1.024 1.727 1.00 0.00 C ATOM 161 CD GLN A 14 -4.600 -2.479 1.313 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.435 -2.989 0.565 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.566 -3.155 1.799 1.00 0.00 N ATOM 0 H GLN A 14 -4.561 2.390 0.627 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.468 1.074 3.026 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.528 -0.085 0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.599 -0.743 1.544 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.818 -0.966 2.810 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.616 -0.596 1.294 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.898 -2.692 2.416 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.439 -4.137 1.556 1.00 0.00 H new ATOM 172 N CYS A 15 -1.155 1.801 2.399 1.00 0.00 N ATOM 173 CA CYS A 15 0.132 2.434 2.138 1.00 0.00 C ATOM 174 C CYS A 15 0.752 1.894 0.852 1.00 0.00 C ATOM 175 O CYS A 15 0.214 0.980 0.229 1.00 0.00 O ATOM 176 CB CYS A 15 1.085 2.204 3.312 1.00 0.00 C ATOM 177 SG CYS A 15 2.323 3.522 3.534 1.00 0.00 S ATOM 0 H CYS A 15 -1.202 1.291 3.281 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.035 3.505 2.019 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.501 2.111 4.228 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.602 1.256 3.166 1.00 0.00 H new ATOM 182 N GLU A 16 1.886 2.468 0.462 1.00 0.00 N ATOM 183 CA GLU A 16 2.578 2.045 -0.750 1.00 0.00 C ATOM 184 C GLU A 16 3.950 1.466 -0.418 1.00 0.00 C ATOM 185 O GLU A 16 4.487 0.650 -1.166 1.00 0.00 O ATOM 186 CB GLU A 16 2.730 3.223 -1.715 1.00 0.00 C ATOM 187 CG GLU A 16 2.727 2.815 -3.178 1.00 0.00 C ATOM 188 CD GLU A 16 2.472 3.984 -4.110 1.00 0.00 C ATOM 189 OE1 GLU A 16 1.485 4.716 -3.886 1.00 0.00 O ATOM 190 OE2 GLU A 16 3.259 4.167 -5.062 1.00 0.00 O ATOM 0 H GLU A 16 2.344 3.226 0.967 1.00 0.00 H new ATOM 0 HA GLU A 16 1.980 1.269 -1.227 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.919 3.930 -1.542 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.661 3.745 -1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.686 2.360 -3.426 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.962 2.055 -3.338 1.00 0.00 H new ATOM 197 N GLU A 17 4.511 1.895 0.709 1.00 0.00 N ATOM 198 CA GLU A 17 5.821 1.419 1.139 1.00 0.00 C ATOM 199 C GLU A 17 5.684 0.237 2.094 1.00 0.00 C ATOM 200 O GLU A 17 6.601 -0.572 2.233 1.00 0.00 O ATOM 201 CB GLU A 17 6.601 2.548 1.815 1.00 0.00 C ATOM 202 CG GLU A 17 6.398 3.905 1.161 1.00 0.00 C ATOM 203 CD GLU A 17 5.241 4.677 1.766 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.467 5.416 2.746 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.108 4.541 1.257 1.00 0.00 O ATOM 0 H GLU A 17 4.079 2.570 1.340 1.00 0.00 H new ATOM 0 HA GLU A 17 6.367 1.088 0.256 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.301 2.610 2.861 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.663 2.303 1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.312 4.491 1.258 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.220 3.767 0.095 1.00 0.00 H new ATOM 212 N CYS A 18 4.532 0.145 2.750 1.00 0.00 N ATOM 213 CA CYS A 18 4.274 -0.936 3.694 1.00 0.00 C ATOM 214 C CYS A 18 2.896 -1.548 3.456 1.00 0.00 C ATOM 215 O CYS A 18 2.473 -2.450 4.177 1.00 0.00 O ATOM 216 CB CYS A 18 4.374 -0.422 5.131 1.00 0.00 C ATOM 217 SG CYS A 18 3.036 0.719 5.608 1.00 0.00 S ATOM 0 H CYS A 18 3.762 0.806 2.645 1.00 0.00 H new ATOM 0 HA CYS A 18 5.028 -1.708 3.539 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.370 -1.274 5.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.331 0.084 5.259 1.00 0.00 H new ATOM 222 N GLY A 19 2.201 -1.050 2.437 1.00 0.00 N ATOM 223 CA GLY A 19 0.880 -1.559 2.122 1.00 0.00 C ATOM 224 C GLY A 19 0.113 -1.987 3.357 1.00 0.00 C ATOM 225 O GLY A 19 -0.095 -3.179 3.586 1.00 0.00 O ATOM 0 H GLY A 19 2.530 -0.303 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.314 -0.791 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.973 -2.407 1.444 1.00 0.00 H new ATOM 229 N LYS A 20 -0.307 -1.014 4.158 1.00 0.00 N ATOM 230 CA LYS A 20 -1.055 -1.295 5.378 1.00 0.00 C ATOM 231 C LYS A 20 -2.549 -1.078 5.162 1.00 0.00 C ATOM 232 O LYS A 20 -2.992 -0.808 4.046 1.00 0.00 O ATOM 233 CB LYS A 20 -0.560 -0.405 6.520 1.00 0.00 C ATOM 234 CG LYS A 20 0.515 -1.054 7.375 1.00 0.00 C ATOM 235 CD LYS A 20 0.508 -0.506 8.792 1.00 0.00 C ATOM 236 CE LYS A 20 -0.498 -1.237 9.668 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.031 -2.605 10.025 1.00 0.00 N ATOM 0 H LYS A 20 -0.142 -0.023 3.984 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.892 -2.340 5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.169 0.523 6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.405 -0.139 7.154 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.359 -2.132 7.400 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.492 -0.884 6.923 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.504 -0.600 9.224 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.269 0.557 8.771 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.671 -0.663 10.578 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.453 -1.304 9.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.592 -2.966 10.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.147 -3.236 9.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.973 -2.570 10.295 1.00 0.00 H new ATOM 251 N ARG A 21 -3.321 -1.198 6.237 1.00 0.00 N ATOM 252 CA ARG A 21 -4.766 -1.015 6.165 1.00 0.00 C ATOM 253 C ARG A 21 -5.234 0.023 7.181 1.00 0.00 C ATOM 254 O ARG A 21 -4.805 0.015 8.335 1.00 0.00 O ATOM 255 CB ARG A 21 -5.482 -2.344 6.411 1.00 0.00 C ATOM 256 CG ARG A 21 -5.088 -3.439 5.433 1.00 0.00 C ATOM 257 CD ARG A 21 -5.206 -4.818 6.064 1.00 0.00 C ATOM 258 NE ARG A 21 -5.426 -5.859 5.064 1.00 0.00 N ATOM 259 CZ ARG A 21 -5.429 -7.158 5.344 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.226 -7.572 6.587 1.00 0.00 N ATOM 261 NH2 ARG A 21 -5.637 -8.045 4.380 1.00 0.00 N ATOM 0 H ARG A 21 -2.970 -1.421 7.168 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.013 -0.657 5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.267 -2.680 7.425 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.558 -2.184 6.349 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.725 -3.386 4.550 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.064 -3.278 5.098 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.298 -5.039 6.624 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.030 -4.821 6.778 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.586 -5.574 4.098 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.067 -6.893 7.331 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.229 -8.570 6.799 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.795 -7.730 3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.639 -9.042 4.596 1.00 0.00 H new ATOM 275 N PHE A 22 -6.116 0.916 6.743 1.00 0.00 N ATOM 276 CA PHE A 22 -6.641 1.961 7.613 1.00 0.00 C ATOM 277 C PHE A 22 -8.111 2.236 7.307 1.00 0.00 C ATOM 278 O PHE A 22 -8.453 2.721 6.229 1.00 0.00 O ATOM 279 CB PHE A 22 -5.827 3.246 7.451 1.00 0.00 C ATOM 280 CG PHE A 22 -4.347 3.041 7.606 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.563 2.701 6.514 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.739 3.189 8.842 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.202 2.511 6.654 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.377 3.000 8.988 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.608 2.662 7.892 1.00 0.00 C ATOM 0 H PHE A 22 -6.482 0.936 5.791 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.560 1.615 8.643 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.026 3.671 6.467 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.164 3.975 8.188 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.022 2.583 5.543 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.336 3.455 9.702 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.603 2.245 5.796 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.916 3.117 9.957 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.544 2.516 8.003 1.00 0.00 H new ATOM 295 N THR A 23 -8.977 1.920 8.265 1.00 0.00 N ATOM 296 CA THR A 23 -10.410 2.130 8.099 1.00 0.00 C ATOM 297 C THR A 23 -10.692 3.408 7.317 1.00 0.00 C ATOM 298 O THR A 23 -11.602 3.452 6.490 1.00 0.00 O ATOM 299 CB THR A 23 -11.128 2.205 9.460 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.349 2.975 10.383 1.00 0.00 O ATOM 301 CG2 THR A 23 -11.364 0.813 10.025 1.00 0.00 C ATOM 0 H THR A 23 -8.711 1.518 9.164 1.00 0.00 H new ATOM 0 HA THR A 23 -10.792 1.275 7.541 1.00 0.00 H new ATOM 0 HB THR A 23 -12.094 2.687 9.310 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.813 3.019 11.245 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.872 0.892 10.986 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.982 0.240 9.334 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.407 0.308 10.161 1.00 0.00 H new ATOM 309 N GLN A 24 -9.904 4.445 7.585 1.00 0.00 N ATOM 310 CA GLN A 24 -10.070 5.724 6.905 1.00 0.00 C ATOM 311 C GLN A 24 -8.769 6.159 6.239 1.00 0.00 C ATOM 312 O GLN A 24 -7.704 5.610 6.517 1.00 0.00 O ATOM 313 CB GLN A 24 -10.533 6.795 7.895 1.00 0.00 C ATOM 314 CG GLN A 24 -12.019 6.730 8.210 1.00 0.00 C ATOM 315 CD GLN A 24 -12.860 7.515 7.224 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.037 7.105 6.076 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.385 8.652 7.666 1.00 0.00 N ATOM 0 H GLN A 24 -9.146 4.424 8.267 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.829 5.601 6.132 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.969 6.690 8.822 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.299 7.779 7.489 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.341 5.689 8.208 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.190 7.115 9.215 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.213 8.954 8.625 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.960 9.223 7.047 1.00 0.00 H new ATOM 326 N ASN A 25 -8.864 7.150 5.357 1.00 0.00 N ATOM 327 CA ASN A 25 -7.694 7.658 4.650 1.00 0.00 C ATOM 328 C ASN A 25 -6.853 8.548 5.560 1.00 0.00 C ATOM 329 O ASN A 25 -5.633 8.401 5.634 1.00 0.00 O ATOM 330 CB ASN A 25 -8.124 8.440 3.407 1.00 0.00 C ATOM 331 CG ASN A 25 -9.363 9.279 3.652 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.484 8.772 3.627 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.166 10.571 3.890 1.00 0.00 N ATOM 0 H ASN A 25 -9.738 7.616 5.115 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.087 6.806 4.343 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.307 9.088 3.088 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.316 7.743 2.591 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.962 11.185 4.061 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.219 10.949 3.901 1.00 0.00 H new ATOM 340 N SER A 26 -7.514 9.472 6.250 1.00 0.00 N ATOM 341 CA SER A 26 -6.827 10.388 7.153 1.00 0.00 C ATOM 342 C SER A 26 -5.644 9.701 7.829 1.00 0.00 C ATOM 343 O SER A 26 -4.533 10.230 7.850 1.00 0.00 O ATOM 344 CB SER A 26 -7.797 10.918 8.211 1.00 0.00 C ATOM 345 OG SER A 26 -7.125 11.731 9.157 1.00 0.00 O ATOM 0 H SER A 26 -8.524 9.606 6.201 1.00 0.00 H new ATOM 0 HA SER A 26 -6.450 11.224 6.564 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.587 11.493 7.729 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.277 10.082 8.721 1.00 0.00 H new ATOM 0 HG SER A 26 -7.767 12.059 9.821 1.00 0.00 H new ATOM 351 N HIS A 27 -5.892 8.517 8.381 1.00 0.00 N ATOM 352 CA HIS A 27 -4.849 7.756 9.058 1.00 0.00 C ATOM 353 C HIS A 27 -3.655 7.530 8.134 1.00 0.00 C ATOM 354 O HIS A 27 -2.504 7.696 8.540 1.00 0.00 O ATOM 355 CB HIS A 27 -5.398 6.412 9.537 1.00 0.00 C ATOM 356 CG HIS A 27 -4.728 5.897 10.773 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.420 5.354 11.835 1.00 0.00 N ATOM 358 CD2 HIS A 27 -3.418 5.842 11.112 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.566 4.990 12.774 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.345 5.274 12.360 1.00 0.00 N ATOM 0 H HIS A 27 -6.806 8.065 8.372 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.515 8.332 9.921 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.466 6.513 9.728 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.285 5.678 8.740 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.586 6.181 10.513 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.823 4.537 13.720 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.487 5.100 12.883 1.00 0.00 H new ATOM 368 N LEU A 28 -3.937 7.152 6.893 1.00 0.00 N ATOM 369 CA LEU A 28 -2.886 6.903 5.912 1.00 0.00 C ATOM 370 C LEU A 28 -2.095 8.175 5.627 1.00 0.00 C ATOM 371 O LEU A 28 -0.865 8.180 5.686 1.00 0.00 O ATOM 372 CB LEU A 28 -3.491 6.363 4.614 1.00 0.00 C ATOM 373 CG LEU A 28 -2.577 6.386 3.388 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.437 5.393 3.553 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.371 6.085 2.125 1.00 0.00 C ATOM 0 H LEU A 28 -4.884 7.011 6.541 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.205 6.159 6.326 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.810 5.335 4.785 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.387 6.941 4.386 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.150 7.385 3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.797 5.424 2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.852 5.654 4.435 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.844 4.389 3.672 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.705 6.106 1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.826 5.098 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.151 6.835 1.998 1.00 0.00 H new ATOM 387 N HIS A 29 -2.809 9.254 5.319 1.00 0.00 N ATOM 388 CA HIS A 29 -2.173 10.534 5.028 1.00 0.00 C ATOM 389 C HIS A 29 -1.036 10.811 6.006 1.00 0.00 C ATOM 390 O HIS A 29 0.111 11.004 5.602 1.00 0.00 O ATOM 391 CB HIS A 29 -3.201 11.664 5.090 1.00 0.00 C ATOM 392 CG HIS A 29 -4.246 11.582 4.020 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.248 10.934 2.832 1.00 0.00 N flip ATOM 394 CD2 HIS A 29 -5.466 12.220 4.109 1.00 0.00 C flip ATOM 395 CE1 HIS A 29 -5.456 11.188 2.231 1.00 0.00 C flip ATOM 396 NE2 HIS A 29 -6.173 11.966 3.023 1.00 0.00 N flip ATOM 0 H HIS A 29 -3.827 9.267 5.265 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.758 10.485 4.021 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.689 11.647 6.065 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.684 12.620 5.009 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.792 12.832 4.937 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.769 10.813 1.268 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -7.113 12.312 2.828 1.00 0.00 H new ATOM 404 N SER A 30 -1.361 10.829 7.295 1.00 0.00 N ATOM 405 CA SER A 30 -0.368 11.086 8.331 1.00 0.00 C ATOM 406 C SER A 30 0.584 9.903 8.477 1.00 0.00 C ATOM 407 O SER A 30 1.803 10.074 8.519 1.00 0.00 O ATOM 408 CB SER A 30 -1.056 11.370 9.668 1.00 0.00 C ATOM 409 OG SER A 30 -0.203 12.096 10.536 1.00 0.00 O ATOM 0 H SER A 30 -2.305 10.669 7.647 1.00 0.00 H new ATOM 0 HA SER A 30 0.211 11.961 8.035 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.972 11.935 9.496 1.00 0.00 H new ATOM 0 HB3 SER A 30 -1.345 10.430 10.139 1.00 0.00 H new ATOM 0 HG SER A 30 -0.666 12.266 11.383 1.00 0.00 H new ATOM 415 N HIS A 31 0.019 8.703 8.554 1.00 0.00 N ATOM 416 CA HIS A 31 0.816 7.490 8.695 1.00 0.00 C ATOM 417 C HIS A 31 1.968 7.477 7.695 1.00 0.00 C ATOM 418 O HIS A 31 3.044 6.953 7.981 1.00 0.00 O ATOM 419 CB HIS A 31 -0.060 6.252 8.498 1.00 0.00 C ATOM 420 CG HIS A 31 0.694 5.057 8.003 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.267 4.127 8.846 1.00 0.00 N ATOM 422 CD2 HIS A 31 0.967 4.640 6.745 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.862 3.192 8.127 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.694 3.480 6.848 1.00 0.00 N ATOM 0 H HIS A 31 -0.988 8.544 8.521 1.00 0.00 H new ATOM 0 HA HIS A 31 1.232 7.474 9.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.540 6.002 9.444 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.855 6.488 7.791 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.236 4.157 9.865 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.668 5.129 5.830 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.395 2.338 8.518 1.00 0.00 H new ATOM 432 N GLN A 32 1.733 8.057 6.522 1.00 0.00 N ATOM 433 CA GLN A 32 2.751 8.110 5.479 1.00 0.00 C ATOM 434 C GLN A 32 4.039 8.733 6.008 1.00 0.00 C ATOM 435 O GLN A 32 5.137 8.341 5.613 1.00 0.00 O ATOM 436 CB GLN A 32 2.239 8.908 4.278 1.00 0.00 C ATOM 437 CG GLN A 32 1.382 8.090 3.325 1.00 0.00 C ATOM 438 CD GLN A 32 1.344 8.675 1.927 1.00 0.00 C ATOM 439 OE1 GLN A 32 2.342 9.202 1.435 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.188 8.586 1.280 1.00 0.00 N ATOM 0 H GLN A 32 0.848 8.496 6.270 1.00 0.00 H new ATOM 0 HA GLN A 32 2.966 7.089 5.163 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.658 9.757 4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.091 9.313 3.731 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.768 7.072 3.278 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.367 8.029 3.717 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.614 8.141 1.727 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.101 8.963 0.336 1.00 0.00 H new ATOM 449 N ARG A 33 3.896 9.706 6.902 1.00 0.00 N ATOM 450 CA ARG A 33 5.048 10.385 7.482 1.00 0.00 C ATOM 451 C ARG A 33 5.930 9.401 8.247 1.00 0.00 C ATOM 452 O ARG A 33 7.064 9.718 8.607 1.00 0.00 O ATOM 453 CB ARG A 33 4.589 11.507 8.416 1.00 0.00 C ATOM 454 CG ARG A 33 4.092 12.743 7.684 1.00 0.00 C ATOM 455 CD ARG A 33 3.778 13.874 8.651 1.00 0.00 C ATOM 456 NE ARG A 33 4.990 14.501 9.171 1.00 0.00 N ATOM 457 CZ ARG A 33 5.010 15.278 10.248 1.00 0.00 C ATOM 458 NH1 ARG A 33 3.891 15.522 10.915 1.00 0.00 N ATOM 459 NH2 ARG A 33 6.152 15.813 10.660 1.00 0.00 N ATOM 0 H ARG A 33 2.994 10.041 7.240 1.00 0.00 H new ATOM 0 HA ARG A 33 5.632 10.815 6.669 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.793 11.131 9.058 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.417 11.789 9.066 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.847 13.072 6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.199 12.494 7.111 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.170 14.624 8.146 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.185 13.488 9.480 1.00 0.00 H new ATOM 0 HE ARG A 33 5.869 14.333 8.681 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.011 15.113 10.602 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.910 16.119 11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.015 15.628 10.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.167 16.410 11.487 1.00 0.00 H new ATOM 473 N VAL A 34 5.401 8.207 8.491 1.00 0.00 N ATOM 474 CA VAL A 34 6.139 7.177 9.212 1.00 0.00 C ATOM 475 C VAL A 34 7.310 6.659 8.384 1.00 0.00 C ATOM 476 O VAL A 34 8.193 5.972 8.900 1.00 0.00 O ATOM 477 CB VAL A 34 5.228 5.993 9.590 1.00 0.00 C ATOM 478 CG1 VAL A 34 5.049 5.058 8.404 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.795 5.247 10.788 1.00 0.00 C ATOM 0 H VAL A 34 4.464 7.929 8.200 1.00 0.00 H new ATOM 0 HA VAL A 34 6.518 7.639 10.124 1.00 0.00 H new ATOM 0 HB VAL A 34 4.248 6.383 9.865 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.403 4.228 8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.595 5.603 7.576 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.020 4.672 8.095 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.139 4.414 11.042 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.787 4.867 10.544 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.866 5.925 11.639 1.00 0.00 H new ATOM 489 N HIS A 35 7.311 6.992 7.097 1.00 0.00 N ATOM 490 CA HIS A 35 8.375 6.561 6.197 1.00 0.00 C ATOM 491 C HIS A 35 9.177 7.757 5.693 1.00 0.00 C ATOM 492 O HIS A 35 9.977 7.635 4.765 1.00 0.00 O ATOM 493 CB HIS A 35 7.789 5.790 5.014 1.00 0.00 C ATOM 494 CG HIS A 35 6.841 4.703 5.417 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.252 3.531 6.017 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.495 4.615 5.306 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.200 2.769 6.255 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.121 3.404 5.833 1.00 0.00 N ATOM 0 H HIS A 35 6.588 7.558 6.654 1.00 0.00 H new ATOM 0 HA HIS A 35 9.045 5.905 6.753 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.270 6.488 4.357 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.604 5.354 4.436 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.217 3.290 6.242 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.837 5.359 4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.219 1.793 6.716 1.00 0.00 H new ATOM 506 N THR A 36 8.959 8.913 6.311 1.00 0.00 N ATOM 507 CA THR A 36 9.660 10.131 5.925 1.00 0.00 C ATOM 508 C THR A 36 11.085 9.827 5.477 1.00 0.00 C ATOM 509 O THR A 36 11.884 9.286 6.241 1.00 0.00 O ATOM 510 CB THR A 36 9.703 11.146 7.083 1.00 0.00 C ATOM 511 OG1 THR A 36 9.708 10.457 8.338 1.00 0.00 O ATOM 512 CG2 THR A 36 8.512 12.089 7.021 1.00 0.00 C ATOM 0 H THR A 36 8.302 9.031 7.082 1.00 0.00 H new ATOM 0 HA THR A 36 9.105 10.564 5.093 1.00 0.00 H new ATOM 0 HB THR A 36 10.616 11.734 6.988 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.792 10.199 8.573 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.564 12.796 7.849 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.528 12.634 6.077 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.589 11.514 7.093 1.00 0.00 H new ATOM 520 N GLY A 37 11.397 10.178 4.233 1.00 0.00 N ATOM 521 CA GLY A 37 12.727 9.934 3.706 1.00 0.00 C ATOM 522 C GLY A 37 12.821 10.211 2.218 1.00 0.00 C ATOM 523 O GLY A 37 13.524 11.127 1.795 1.00 0.00 O ATOM 0 H GLY A 37 10.753 10.627 3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.445 10.561 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.006 8.898 3.898 1.00 0.00 H new ATOM 527 N GLU A 38 12.110 9.417 1.424 1.00 0.00 N ATOM 528 CA GLU A 38 12.118 9.580 -0.025 1.00 0.00 C ATOM 529 C GLU A 38 11.547 10.938 -0.422 1.00 0.00 C ATOM 530 O GLU A 38 10.433 11.293 -0.037 1.00 0.00 O ATOM 531 CB GLU A 38 11.316 8.462 -0.692 1.00 0.00 C ATOM 532 CG GLU A 38 11.765 8.152 -2.110 1.00 0.00 C ATOM 533 CD GLU A 38 13.162 7.565 -2.164 1.00 0.00 C ATOM 534 OE1 GLU A 38 13.532 6.824 -1.228 1.00 0.00 O ATOM 535 OE2 GLU A 38 13.885 7.846 -3.142 1.00 0.00 O ATOM 0 H GLU A 38 11.521 8.655 1.760 1.00 0.00 H new ATOM 0 HA GLU A 38 13.152 9.526 -0.365 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.398 7.558 -0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.262 8.741 -0.707 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.063 7.453 -2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.735 9.065 -2.704 1.00 0.00 H new ATOM 542 N LYS A 39 12.318 11.695 -1.196 1.00 0.00 N ATOM 543 CA LYS A 39 11.890 13.013 -1.648 1.00 0.00 C ATOM 544 C LYS A 39 11.800 13.065 -3.170 1.00 0.00 C ATOM 545 O LYS A 39 12.618 12.483 -3.884 1.00 0.00 O ATOM 546 CB LYS A 39 12.860 14.086 -1.147 1.00 0.00 C ATOM 547 CG LYS A 39 14.295 13.864 -1.592 1.00 0.00 C ATOM 548 CD LYS A 39 14.580 14.548 -2.918 1.00 0.00 C ATOM 549 CE LYS A 39 16.049 14.919 -3.049 1.00 0.00 C ATOM 550 NZ LYS A 39 16.894 13.737 -3.376 1.00 0.00 N ATOM 0 H LYS A 39 13.243 11.417 -1.523 1.00 0.00 H new ATOM 0 HA LYS A 39 10.899 13.206 -1.237 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.525 15.061 -1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.826 14.114 -0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.976 14.246 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.487 12.795 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.296 13.888 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.968 15.446 -3.005 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.165 15.674 -3.827 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.395 15.366 -2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.888 14.032 -3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 16.804 13.027 -2.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 16.581 13.325 -4.278 1.00 0.00 H new ATOM 564 N PRO A 40 10.786 13.778 -3.680 1.00 0.00 N ATOM 565 CA PRO A 40 10.567 13.924 -5.122 1.00 0.00 C ATOM 566 C PRO A 40 11.635 14.785 -5.786 1.00 0.00 C ATOM 567 O PRO A 40 12.149 15.727 -5.184 1.00 0.00 O ATOM 568 CB PRO A 40 9.200 14.607 -5.206 1.00 0.00 C ATOM 569 CG PRO A 40 9.060 15.334 -3.913 1.00 0.00 C ATOM 570 CD PRO A 40 9.774 14.497 -2.888 1.00 0.00 C ATOM 0 HA PRO A 40 10.612 12.966 -5.640 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.151 15.292 -6.053 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.401 13.878 -5.339 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.497 16.330 -3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.010 15.463 -3.649 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.232 15.113 -2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.093 13.809 -2.386 1.00 0.00 H new ATOM 578 N SER A 41 11.965 14.456 -7.031 1.00 0.00 N ATOM 579 CA SER A 41 12.975 15.199 -7.776 1.00 0.00 C ATOM 580 C SER A 41 12.457 16.579 -8.166 1.00 0.00 C ATOM 581 O SER A 41 11.856 16.753 -9.226 1.00 0.00 O ATOM 582 CB SER A 41 13.387 14.423 -9.029 1.00 0.00 C ATOM 583 OG SER A 41 14.403 15.108 -9.741 1.00 0.00 O ATOM 0 H SER A 41 11.548 13.680 -7.545 1.00 0.00 H new ATOM 0 HA SER A 41 13.846 15.326 -7.133 1.00 0.00 H new ATOM 0 HB2 SER A 41 13.741 13.432 -8.747 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.520 14.280 -9.674 1.00 0.00 H new ATOM 0 HG SER A 41 14.650 14.592 -10.536 1.00 0.00 H new ATOM 589 N GLY A 42 12.694 17.560 -7.300 1.00 0.00 N ATOM 590 CA GLY A 42 12.245 18.914 -7.571 1.00 0.00 C ATOM 591 C GLY A 42 11.103 19.336 -6.669 1.00 0.00 C ATOM 592 O GLY A 42 9.970 19.524 -7.114 1.00 0.00 O ATOM 0 H GLY A 42 13.189 17.441 -6.416 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.080 19.603 -7.442 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.929 18.987 -8.611 1.00 0.00 H new ATOM 596 N PRO A 43 11.395 19.491 -5.369 1.00 0.00 N ATOM 597 CA PRO A 43 10.396 19.895 -4.376 1.00 0.00 C ATOM 598 C PRO A 43 9.958 21.345 -4.550 1.00 0.00 C ATOM 599 O PRO A 43 10.723 22.181 -5.030 1.00 0.00 O ATOM 600 CB PRO A 43 11.128 19.714 -3.043 1.00 0.00 C ATOM 601 CG PRO A 43 12.572 19.846 -3.383 1.00 0.00 C ATOM 602 CD PRO A 43 12.724 19.284 -4.770 1.00 0.00 C ATOM 0 HA PRO A 43 9.480 19.310 -4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.822 20.468 -2.318 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.912 18.741 -2.602 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.887 20.889 -3.348 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.192 19.301 -2.671 1.00 0.00 H new ATOM 0 HD2 PRO A 43 13.502 19.802 -5.330 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.995 18.228 -4.748 1.00 0.00 H new ATOM 610 N SER A 44 8.722 21.636 -4.157 1.00 0.00 N ATOM 611 CA SER A 44 8.182 22.986 -4.273 1.00 0.00 C ATOM 612 C SER A 44 7.088 23.224 -3.236 1.00 0.00 C ATOM 613 O SER A 44 6.635 22.293 -2.570 1.00 0.00 O ATOM 614 CB SER A 44 7.625 23.216 -5.679 1.00 0.00 C ATOM 615 OG SER A 44 8.672 23.373 -6.622 1.00 0.00 O ATOM 0 H SER A 44 8.076 20.956 -3.756 1.00 0.00 H new ATOM 0 HA SER A 44 8.992 23.692 -4.091 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.995 22.374 -5.967 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.992 24.103 -5.682 1.00 0.00 H new ATOM 0 HG SER A 44 9.528 23.145 -6.202 1.00 0.00 H new ATOM 621 N SER A 45 6.668 24.478 -3.106 1.00 0.00 N ATOM 622 CA SER A 45 5.630 24.841 -2.148 1.00 0.00 C ATOM 623 C SER A 45 4.688 25.886 -2.737 1.00 0.00 C ATOM 624 O SER A 45 5.072 26.662 -3.611 1.00 0.00 O ATOM 625 CB SER A 45 6.259 25.374 -0.859 1.00 0.00 C ATOM 626 OG SER A 45 5.291 26.013 -0.045 1.00 0.00 O ATOM 0 H SER A 45 7.030 25.260 -3.652 1.00 0.00 H new ATOM 0 HA SER A 45 5.053 23.945 -1.919 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.717 24.553 -0.308 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.055 26.078 -1.103 1.00 0.00 H new ATOM 0 HG SER A 45 5.718 26.343 0.773 1.00 0.00 H new ATOM 632 N GLY A 46 3.450 25.900 -2.251 1.00 0.00 N ATOM 633 CA GLY A 46 2.472 26.853 -2.740 1.00 0.00 C ATOM 634 C GLY A 46 1.755 26.363 -3.983 1.00 0.00 C ATOM 635 O GLY A 46 0.550 26.123 -3.924 1.00 0.00 O ATOM 0 H GLY A 46 3.108 25.268 -1.527 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.740 27.052 -1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.969 27.798 -2.960 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.297 2.890 5.624 1.00 0.00 ZN