USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 330 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (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 180:sc= 0 USER MOD Single : A 8 SER OG : rot 40:sc= 0.912 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.4) USER MOD Single : A 13 TYR OH : rot 171:sc= -0.68 USER MOD Single : A 16 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.721 X(o=-0.72,f=-0.56) USER MOD Single : A 29 ASN :FLIP amide:sc= -2.09! C(o=-4.3!,f=-2.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 120:sc= 0.494 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -26.922 25.508 -9.128 1.00 0.00 N ATOM 2 CA GLY A 1 -26.431 26.742 -8.543 1.00 0.00 C ATOM 3 C GLY A 1 -24.931 26.898 -8.691 1.00 0.00 C ATOM 4 O GLY A 1 -24.421 27.032 -9.803 1.00 0.00 O ATOM 0 H1 GLY A 1 -27.952 25.449 -9.000 1.00 0.00 H new ATOM 0 H2 GLY A 1 -26.697 25.492 -10.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.468 24.697 -8.660 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.929 27.588 -9.016 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -26.693 26.768 -7.485 1.00 0.00 H new ATOM 8 N SER A 2 -24.222 26.882 -7.567 1.00 0.00 N ATOM 9 CA SER A 2 -22.771 27.029 -7.576 1.00 0.00 C ATOM 10 C SER A 2 -22.088 25.685 -7.341 1.00 0.00 C ATOM 11 O SER A 2 -22.648 24.795 -6.702 1.00 0.00 O ATOM 12 CB SER A 2 -22.332 28.031 -6.507 1.00 0.00 C ATOM 13 OG SER A 2 -22.474 29.363 -6.968 1.00 0.00 O ATOM 0 H SER A 2 -24.629 26.769 -6.638 1.00 0.00 H new ATOM 0 HA SER A 2 -22.474 27.402 -8.556 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.927 27.890 -5.605 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.293 27.846 -6.235 1.00 0.00 H new ATOM 0 HG SER A 2 -22.189 29.984 -6.266 1.00 0.00 H new ATOM 19 N SER A 3 -20.874 25.546 -7.864 1.00 0.00 N ATOM 20 CA SER A 3 -20.114 24.310 -7.715 1.00 0.00 C ATOM 21 C SER A 3 -18.620 24.601 -7.602 1.00 0.00 C ATOM 22 O SER A 3 -18.145 25.647 -8.041 1.00 0.00 O ATOM 23 CB SER A 3 -20.376 23.380 -8.901 1.00 0.00 C ATOM 24 OG SER A 3 -19.745 22.125 -8.714 1.00 0.00 O ATOM 0 H SER A 3 -20.395 26.274 -8.395 1.00 0.00 H new ATOM 0 HA SER A 3 -20.441 23.819 -6.798 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.449 23.236 -9.024 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.009 23.842 -9.818 1.00 0.00 H new ATOM 0 HG SER A 3 -19.929 21.548 -9.485 1.00 0.00 H new ATOM 30 N GLY A 4 -17.885 23.665 -7.009 1.00 0.00 N ATOM 31 CA GLY A 4 -16.453 23.839 -6.848 1.00 0.00 C ATOM 32 C GLY A 4 -15.653 22.941 -7.771 1.00 0.00 C ATOM 33 O GLY A 4 -16.091 22.630 -8.879 1.00 0.00 O ATOM 0 H GLY A 4 -18.255 22.790 -6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.192 24.879 -7.042 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -16.178 23.629 -5.814 1.00 0.00 H new ATOM 37 N SER A 5 -14.475 22.526 -7.316 1.00 0.00 N ATOM 38 CA SER A 5 -13.609 21.664 -8.112 1.00 0.00 C ATOM 39 C SER A 5 -13.313 20.362 -7.374 1.00 0.00 C ATOM 40 O SER A 5 -13.660 20.206 -6.203 1.00 0.00 O ATOM 41 CB SER A 5 -12.301 22.385 -8.443 1.00 0.00 C ATOM 42 OG SER A 5 -11.470 22.484 -7.299 1.00 0.00 O ATOM 0 H SER A 5 -14.099 22.773 -6.401 1.00 0.00 H new ATOM 0 HA SER A 5 -14.128 21.426 -9.040 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.776 21.848 -9.233 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.518 23.382 -8.826 1.00 0.00 H new ATOM 0 HG SER A 5 -10.640 22.947 -7.537 1.00 0.00 H new ATOM 48 N SER A 6 -12.668 19.429 -8.067 1.00 0.00 N ATOM 49 CA SER A 6 -12.327 18.139 -7.481 1.00 0.00 C ATOM 50 C SER A 6 -10.839 18.068 -7.150 1.00 0.00 C ATOM 51 O SER A 6 -10.003 18.591 -7.885 1.00 0.00 O ATOM 52 CB SER A 6 -12.703 17.005 -8.436 1.00 0.00 C ATOM 53 OG SER A 6 -12.050 17.153 -9.685 1.00 0.00 O ATOM 0 H SER A 6 -12.371 19.543 -9.036 1.00 0.00 H new ATOM 0 HA SER A 6 -12.893 18.028 -6.556 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.433 16.047 -7.992 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.783 16.994 -8.585 1.00 0.00 H new ATOM 0 HG SER A 6 -12.305 16.415 -10.277 1.00 0.00 H new ATOM 59 N GLY A 7 -10.518 17.417 -6.036 1.00 0.00 N ATOM 60 CA GLY A 7 -9.131 17.289 -5.626 1.00 0.00 C ATOM 61 C GLY A 7 -8.983 17.125 -4.126 1.00 0.00 C ATOM 62 O GLY A 7 -8.101 17.725 -3.513 1.00 0.00 O ATOM 0 H GLY A 7 -11.193 16.976 -5.411 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.685 16.431 -6.128 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.577 18.171 -5.949 1.00 0.00 H new ATOM 66 N SER A 8 -9.850 16.310 -3.533 1.00 0.00 N ATOM 67 CA SER A 8 -9.815 16.072 -2.095 1.00 0.00 C ATOM 68 C SER A 8 -9.091 14.768 -1.777 1.00 0.00 C ATOM 69 O SER A 8 -9.651 13.682 -1.921 1.00 0.00 O ATOM 70 CB SER A 8 -11.236 16.030 -1.529 1.00 0.00 C ATOM 71 OG SER A 8 -11.991 14.989 -2.124 1.00 0.00 O ATOM 0 H SER A 8 -10.585 15.804 -4.026 1.00 0.00 H new ATOM 0 HA SER A 8 -9.270 16.893 -1.629 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.197 15.884 -0.450 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.729 16.986 -1.703 1.00 0.00 H new ATOM 0 HG SER A 8 -11.426 14.196 -2.232 1.00 0.00 H new ATOM 77 N GLY A 9 -7.839 14.884 -1.344 1.00 0.00 N ATOM 78 CA GLY A 9 -7.057 13.707 -1.012 1.00 0.00 C ATOM 79 C GLY A 9 -5.577 14.011 -0.891 1.00 0.00 C ATOM 80 O GLY A 9 -4.822 13.853 -1.851 1.00 0.00 O ATOM 0 H GLY A 9 -7.353 15.772 -1.217 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.417 13.288 -0.072 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.207 12.946 -1.778 1.00 0.00 H new ATOM 84 N LYS A 10 -5.159 14.448 0.292 1.00 0.00 N ATOM 85 CA LYS A 10 -3.759 14.776 0.537 1.00 0.00 C ATOM 86 C LYS A 10 -3.109 13.737 1.446 1.00 0.00 C ATOM 87 O LYS A 10 -3.035 13.919 2.661 1.00 0.00 O ATOM 88 CB LYS A 10 -3.642 16.165 1.168 1.00 0.00 C ATOM 89 CG LYS A 10 -3.880 17.300 0.187 1.00 0.00 C ATOM 90 CD LYS A 10 -2.659 17.551 -0.682 1.00 0.00 C ATOM 91 CE LYS A 10 -1.681 18.502 -0.008 1.00 0.00 C ATOM 92 NZ LYS A 10 -0.740 19.115 -0.986 1.00 0.00 N ATOM 0 H LYS A 10 -5.770 14.583 1.097 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.238 14.774 -0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.359 16.245 1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.649 16.275 1.604 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.735 17.062 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.131 18.209 0.734 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.161 16.605 -0.893 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.972 17.967 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.234 19.288 0.505 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.115 17.963 0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.090 19.756 -0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.194 18.367 -1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.278 19.651 -1.696 1.00 0.00 H new ATOM 106 N LYS A 11 -2.637 12.648 0.848 1.00 0.00 N ATOM 107 CA LYS A 11 -1.989 11.581 1.602 1.00 0.00 C ATOM 108 C LYS A 11 -1.006 10.814 0.724 1.00 0.00 C ATOM 109 O LYS A 11 -1.156 10.736 -0.496 1.00 0.00 O ATOM 110 CB LYS A 11 -3.038 10.622 2.170 1.00 0.00 C ATOM 111 CG LYS A 11 -3.806 9.860 1.104 1.00 0.00 C ATOM 112 CD LYS A 11 -5.047 10.618 0.663 1.00 0.00 C ATOM 113 CE LYS A 11 -6.183 10.458 1.662 1.00 0.00 C ATOM 114 NZ LYS A 11 -7.516 10.531 1.003 1.00 0.00 N ATOM 0 H LYS A 11 -2.691 12.481 -0.157 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.436 12.035 2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.546 9.909 2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.743 11.187 2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.160 9.685 0.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.094 8.882 1.490 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.807 11.675 0.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.367 10.257 -0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.083 9.501 2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.111 11.236 2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.209 10.936 1.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.453 11.132 0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.819 9.575 0.726 1.00 0.00 H new ATOM 128 N PRO A 12 0.024 10.232 1.356 1.00 0.00 N ATOM 129 CA PRO A 12 1.051 9.459 0.651 1.00 0.00 C ATOM 130 C PRO A 12 0.512 8.140 0.107 1.00 0.00 C ATOM 131 O PRO A 12 0.015 8.078 -1.017 1.00 0.00 O ATOM 132 CB PRO A 12 2.105 9.202 1.731 1.00 0.00 C ATOM 133 CG PRO A 12 1.354 9.268 3.016 1.00 0.00 C ATOM 134 CD PRO A 12 0.265 10.283 2.808 1.00 0.00 C ATOM 0 HA PRO A 12 1.435 9.990 -0.220 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.578 8.229 1.599 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.898 9.950 1.697 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.936 8.295 3.274 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.009 9.561 3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.632 10.031 3.373 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.576 11.277 3.129 1.00 0.00 H new ATOM 142 N TYR A 13 0.614 7.088 0.912 1.00 0.00 N ATOM 143 CA TYR A 13 0.138 5.770 0.511 1.00 0.00 C ATOM 144 C TYR A 13 -0.918 5.252 1.482 1.00 0.00 C ATOM 145 O TYR A 13 -0.672 5.144 2.683 1.00 0.00 O ATOM 146 CB TYR A 13 1.306 4.784 0.437 1.00 0.00 C ATOM 147 CG TYR A 13 2.416 5.228 -0.489 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.322 5.032 -1.861 1.00 0.00 C ATOM 149 CD2 TYR A 13 3.558 5.843 0.008 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.333 5.435 -2.712 1.00 0.00 C ATOM 151 CE2 TYR A 13 4.574 6.250 -0.835 1.00 0.00 C ATOM 152 CZ TYR A 13 4.457 6.044 -2.194 1.00 0.00 C ATOM 153 OH TYR A 13 5.467 6.448 -3.036 1.00 0.00 O ATOM 0 H TYR A 13 1.022 7.123 1.846 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.316 5.861 -0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.714 4.642 1.438 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.932 3.816 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.443 4.556 -2.270 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.653 6.006 1.071 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.244 5.274 -3.776 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.455 6.727 -0.432 1.00 0.00 H new ATOM 0 HH TYR A 13 6.116 6.984 -2.535 1.00 0.00 H new ATOM 163 N GLU A 14 -2.095 4.934 0.952 1.00 0.00 N ATOM 164 CA GLU A 14 -3.190 4.428 1.772 1.00 0.00 C ATOM 165 C GLU A 14 -3.308 2.912 1.645 1.00 0.00 C ATOM 166 O GLU A 14 -3.582 2.387 0.566 1.00 0.00 O ATOM 167 CB GLU A 14 -4.508 5.090 1.366 1.00 0.00 C ATOM 168 CG GLU A 14 -5.730 4.455 2.008 1.00 0.00 C ATOM 169 CD GLU A 14 -7.031 5.021 1.472 1.00 0.00 C ATOM 170 OE1 GLU A 14 -7.227 4.989 0.239 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.853 5.494 2.284 1.00 0.00 O ATOM 0 H GLU A 14 -2.315 5.018 -0.041 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.975 4.672 2.812 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.473 6.145 1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.611 5.041 0.282 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.708 3.379 1.836 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.689 4.607 3.087 1.00 0.00 H new ATOM 178 N CYS A 15 -3.100 2.214 2.756 1.00 0.00 N ATOM 179 CA CYS A 15 -3.182 0.758 2.772 1.00 0.00 C ATOM 180 C CYS A 15 -4.561 0.286 2.318 1.00 0.00 C ATOM 181 O CYS A 15 -5.443 1.095 2.031 1.00 0.00 O ATOM 182 CB CYS A 15 -2.885 0.225 4.175 1.00 0.00 C ATOM 183 SG CYS A 15 -2.124 -1.431 4.195 1.00 0.00 S ATOM 0 H CYS A 15 -2.873 2.633 3.658 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.437 0.369 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.222 0.924 4.685 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.814 0.193 4.744 1.00 0.00 H new ATOM 188 N LYS A 16 -4.738 -1.029 2.255 1.00 0.00 N ATOM 189 CA LYS A 16 -6.008 -1.611 1.839 1.00 0.00 C ATOM 190 C LYS A 16 -6.701 -2.302 3.009 1.00 0.00 C ATOM 191 O LYS A 16 -7.922 -2.456 3.016 1.00 0.00 O ATOM 192 CB LYS A 16 -5.786 -2.611 0.702 1.00 0.00 C ATOM 193 CG LYS A 16 -5.340 -1.965 -0.598 1.00 0.00 C ATOM 194 CD LYS A 16 -5.470 -2.923 -1.771 1.00 0.00 C ATOM 195 CE LYS A 16 -4.445 -4.044 -1.690 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.887 -5.253 -2.438 1.00 0.00 N ATOM 0 H LYS A 16 -4.017 -1.712 2.487 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.650 -0.804 1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.037 -3.340 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.711 -3.160 0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.939 -1.074 -0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.304 -1.639 -0.507 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.474 -3.347 -1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.340 -2.376 -2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.493 -3.696 -2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.274 -4.305 -0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.162 -5.994 -2.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.782 -5.600 -2.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.026 -5.010 -3.440 1.00 0.00 H new ATOM 210 N GLU A 17 -5.913 -2.714 3.997 1.00 0.00 N ATOM 211 CA GLU A 17 -6.452 -3.387 5.173 1.00 0.00 C ATOM 212 C GLU A 17 -6.556 -2.424 6.352 1.00 0.00 C ATOM 213 O GLU A 17 -7.653 -2.049 6.767 1.00 0.00 O ATOM 214 CB GLU A 17 -5.574 -4.581 5.552 1.00 0.00 C ATOM 215 CG GLU A 17 -5.918 -5.186 6.903 1.00 0.00 C ATOM 216 CD GLU A 17 -5.373 -6.591 7.069 1.00 0.00 C ATOM 217 OE1 GLU A 17 -5.360 -7.343 6.072 1.00 0.00 O ATOM 218 OE2 GLU A 17 -4.960 -6.938 8.195 1.00 0.00 O ATOM 0 H GLU A 17 -4.900 -2.594 4.007 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.453 -3.744 4.928 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.669 -5.349 4.785 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.531 -4.266 5.560 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.520 -4.550 7.694 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.001 -5.204 7.024 1.00 0.00 H new ATOM 225 N CYS A 18 -5.407 -2.027 6.887 1.00 0.00 N ATOM 226 CA CYS A 18 -5.366 -1.109 8.019 1.00 0.00 C ATOM 227 C CYS A 18 -5.527 0.336 7.553 1.00 0.00 C ATOM 228 O CYS A 18 -5.505 1.265 8.360 1.00 0.00 O ATOM 229 CB CYS A 18 -4.050 -1.266 8.784 1.00 0.00 C ATOM 230 SG CYS A 18 -2.628 -0.449 7.992 1.00 0.00 S ATOM 0 H CYS A 18 -4.491 -2.327 6.555 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.195 -1.354 8.683 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.175 -0.861 9.788 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.830 -2.328 8.894 1.00 0.00 H new ATOM 235 N ARG A 19 -5.689 0.516 6.247 1.00 0.00 N ATOM 236 CA ARG A 19 -5.852 1.846 5.673 1.00 0.00 C ATOM 237 C ARG A 19 -4.978 2.863 6.401 1.00 0.00 C ATOM 238 O ARG A 19 -5.445 3.935 6.788 1.00 0.00 O ATOM 239 CB ARG A 19 -7.319 2.277 5.740 1.00 0.00 C ATOM 240 CG ARG A 19 -8.210 1.562 4.737 1.00 0.00 C ATOM 241 CD ARG A 19 -8.785 0.279 5.318 1.00 0.00 C ATOM 242 NE ARG A 19 -9.991 -0.147 4.615 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.871 -1.006 5.119 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.680 -1.526 6.323 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.945 -1.345 4.417 1.00 0.00 N ATOM 0 H ARG A 19 -5.711 -0.243 5.566 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.540 1.805 4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.697 2.093 6.745 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.382 3.351 5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.023 2.222 4.435 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.637 1.331 3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.036 -0.511 5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.014 0.430 6.373 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.168 0.235 3.686 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.856 -1.267 6.865 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.357 -2.185 6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.095 -0.946 3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.620 -2.004 4.804 1.00 0.00 H new ATOM 259 N LYS A 20 -3.708 2.520 6.586 1.00 0.00 N ATOM 260 CA LYS A 20 -2.768 3.402 7.267 1.00 0.00 C ATOM 261 C LYS A 20 -1.898 4.150 6.261 1.00 0.00 C ATOM 262 O LYS A 20 -1.651 3.666 5.156 1.00 0.00 O ATOM 263 CB LYS A 20 -1.884 2.598 8.223 1.00 0.00 C ATOM 264 CG LYS A 20 -0.896 3.451 9.000 1.00 0.00 C ATOM 265 CD LYS A 20 0.126 2.595 9.729 1.00 0.00 C ATOM 266 CE LYS A 20 1.189 3.450 10.403 1.00 0.00 C ATOM 267 NZ LYS A 20 2.498 2.744 10.485 1.00 0.00 N ATOM 0 H LYS A 20 -3.306 1.636 6.273 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.341 4.132 7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.519 2.061 8.927 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.335 1.849 7.653 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.384 4.129 8.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.434 4.069 9.719 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.378 1.982 10.477 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.600 1.912 9.024 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.312 4.380 9.849 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.857 3.718 11.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.196 3.359 10.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.386 1.869 11.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.827 2.511 9.526 1.00 0.00 H new ATOM 281 N THR A 21 -1.434 5.333 6.652 1.00 0.00 N ATOM 282 CA THR A 21 -0.592 6.148 5.786 1.00 0.00 C ATOM 283 C THR A 21 0.885 5.947 6.107 1.00 0.00 C ATOM 284 O THR A 21 1.249 5.670 7.250 1.00 0.00 O ATOM 285 CB THR A 21 -0.935 7.644 5.914 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.628 8.105 7.235 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.406 7.890 5.614 1.00 0.00 C ATOM 0 H THR A 21 -1.628 5.748 7.564 1.00 0.00 H new ATOM 0 HA THR A 21 -0.786 5.825 4.763 1.00 0.00 H new ATOM 0 HB THR A 21 -0.336 8.195 5.189 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.847 9.057 7.308 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.624 8.954 5.711 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.629 7.565 4.598 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.020 7.328 6.318 1.00 0.00 H new ATOM 295 N PHE A 22 1.731 6.088 5.093 1.00 0.00 N ATOM 296 CA PHE A 22 3.169 5.922 5.268 1.00 0.00 C ATOM 297 C PHE A 22 3.936 7.027 4.548 1.00 0.00 C ATOM 298 O PHE A 22 3.760 7.238 3.348 1.00 0.00 O ATOM 299 CB PHE A 22 3.613 4.554 4.746 1.00 0.00 C ATOM 300 CG PHE A 22 2.986 3.401 5.476 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.615 3.204 5.439 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.767 2.515 6.201 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.034 2.144 6.110 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.192 1.453 6.873 1.00 0.00 C ATOM 305 CZ PHE A 22 1.824 1.268 6.829 1.00 0.00 C ATOM 0 H PHE A 22 1.446 6.317 4.141 1.00 0.00 H new ATOM 0 HA PHE A 22 3.390 5.986 6.333 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.366 4.481 3.687 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.697 4.478 4.826 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.993 3.887 4.879 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.837 2.656 6.241 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.036 2.001 6.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.812 0.768 7.432 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.373 0.440 7.356 1.00 0.00 H new ATOM 315 N ILE A 23 4.787 7.729 5.290 1.00 0.00 N ATOM 316 CA ILE A 23 5.581 8.811 4.722 1.00 0.00 C ATOM 317 C ILE A 23 6.287 8.365 3.447 1.00 0.00 C ATOM 318 O ILE A 23 6.201 9.029 2.414 1.00 0.00 O ATOM 319 CB ILE A 23 6.632 9.324 5.725 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.953 9.790 7.015 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.445 10.453 5.110 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.889 9.852 8.202 1.00 0.00 C ATOM 0 H ILE A 23 4.944 7.568 6.285 1.00 0.00 H new ATOM 0 HA ILE A 23 4.889 9.620 4.487 1.00 0.00 H new ATOM 0 HB ILE A 23 7.310 8.506 5.968 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.520 10.777 6.852 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.129 9.115 7.247 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.183 10.805 5.831 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.954 10.090 4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.781 11.274 4.841 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.340 10.190 9.081 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.303 8.862 8.391 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.699 10.549 7.990 1.00 0.00 H new ATOM 334 N GLN A 24 6.983 7.236 3.526 1.00 0.00 N ATOM 335 CA GLN A 24 7.704 6.700 2.377 1.00 0.00 C ATOM 336 C GLN A 24 6.979 5.491 1.796 1.00 0.00 C ATOM 337 O GLN A 24 6.118 4.899 2.448 1.00 0.00 O ATOM 338 CB GLN A 24 9.128 6.312 2.777 1.00 0.00 C ATOM 339 CG GLN A 24 9.951 7.477 3.304 1.00 0.00 C ATOM 340 CD GLN A 24 11.443 7.220 3.226 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.979 6.381 3.950 1.00 0.00 O ATOM 342 NE2 GLN A 24 12.123 7.944 2.344 1.00 0.00 N ATOM 0 H GLN A 24 7.063 6.674 4.374 1.00 0.00 H new ATOM 0 HA GLN A 24 7.748 7.476 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.083 5.535 3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.635 5.881 1.913 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.710 8.374 2.734 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.674 7.674 4.340 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.638 8.629 1.764 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.130 7.815 2.247 1.00 0.00 H new ATOM 351 N ILE A 25 7.333 5.130 0.567 1.00 0.00 N ATOM 352 CA ILE A 25 6.716 3.990 -0.101 1.00 0.00 C ATOM 353 C ILE A 25 7.258 2.674 0.445 1.00 0.00 C ATOM 354 O ILE A 25 6.520 1.701 0.596 1.00 0.00 O ATOM 355 CB ILE A 25 6.948 4.037 -1.623 1.00 0.00 C ATOM 356 CG1 ILE A 25 5.844 3.269 -2.353 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.315 3.465 -1.968 1.00 0.00 C ATOM 358 CD1 ILE A 25 6.136 1.793 -2.508 1.00 0.00 C ATOM 0 H ILE A 25 8.043 5.610 0.014 1.00 0.00 H new ATOM 0 HA ILE A 25 5.646 4.049 0.097 1.00 0.00 H new ATOM 0 HB ILE A 25 6.918 5.077 -1.948 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.907 3.391 -1.809 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.699 3.708 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.464 3.505 -3.047 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.090 4.050 -1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.372 2.430 -1.632 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.311 1.312 -3.034 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.056 1.662 -3.078 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.252 1.340 -1.524 1.00 0.00 H new ATOM 370 N GLY A 26 8.554 2.651 0.741 1.00 0.00 N ATOM 371 CA GLY A 26 9.173 1.449 1.269 1.00 0.00 C ATOM 372 C GLY A 26 8.556 1.006 2.580 1.00 0.00 C ATOM 373 O GLY A 26 8.397 -0.189 2.828 1.00 0.00 O ATOM 0 H GLY A 26 9.186 3.443 0.625 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.081 0.646 0.538 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.239 1.627 1.414 1.00 0.00 H new ATOM 377 N HIS A 27 8.207 1.973 3.424 1.00 0.00 N ATOM 378 CA HIS A 27 7.605 1.676 4.719 1.00 0.00 C ATOM 379 C HIS A 27 6.326 0.861 4.549 1.00 0.00 C ATOM 380 O HIS A 27 6.073 -0.080 5.302 1.00 0.00 O ATOM 381 CB HIS A 27 7.301 2.971 5.473 1.00 0.00 C ATOM 382 CG HIS A 27 7.170 2.786 6.953 1.00 0.00 C ATOM 383 ND1 HIS A 27 7.232 3.831 7.851 1.00 0.00 N ATOM 384 CD2 HIS A 27 6.977 1.669 7.692 1.00 0.00 C ATOM 385 CE1 HIS A 27 7.085 3.364 9.078 1.00 0.00 C ATOM 386 NE2 HIS A 27 6.928 2.055 9.009 1.00 0.00 N ATOM 0 H HIS A 27 8.331 2.968 3.234 1.00 0.00 H new ATOM 0 HA HIS A 27 8.317 1.087 5.296 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.094 3.692 5.274 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.376 3.399 5.085 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.880 0.661 7.316 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.092 3.953 9.983 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.792 1.432 9.805 1.00 0.00 H new ATOM 394 N LEU A 28 5.523 1.229 3.557 1.00 0.00 N ATOM 395 CA LEU A 28 4.270 0.533 3.288 1.00 0.00 C ATOM 396 C LEU A 28 4.531 -0.859 2.722 1.00 0.00 C ATOM 397 O LEU A 28 3.762 -1.790 2.959 1.00 0.00 O ATOM 398 CB LEU A 28 3.414 1.341 2.311 1.00 0.00 C ATOM 399 CG LEU A 28 2.086 0.705 1.898 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.245 0.380 3.122 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.325 1.625 0.954 1.00 0.00 C ATOM 0 H LEU A 28 5.717 2.006 2.925 1.00 0.00 H new ATOM 0 HA LEU A 28 3.733 0.427 4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.205 2.312 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.001 1.525 1.411 1.00 0.00 H new ATOM 0 HG LEU A 28 2.299 -0.226 1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.304 -0.072 2.808 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.787 -0.317 3.761 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.040 1.296 3.676 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.383 1.156 0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.123 2.573 1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.923 1.806 0.061 1.00 0.00 H new ATOM 413 N ASN A 29 5.621 -0.994 1.975 1.00 0.00 N ATOM 414 CA ASN A 29 5.985 -2.273 1.376 1.00 0.00 C ATOM 415 C ASN A 29 6.362 -3.289 2.451 1.00 0.00 C ATOM 416 O ASN A 29 5.861 -4.413 2.457 1.00 0.00 O ATOM 417 CB ASN A 29 7.149 -2.090 0.400 1.00 0.00 C ATOM 418 CG ASN A 29 6.680 -1.788 -1.010 1.00 0.00 C ATOM 419 OD1 ASN A 29 5.929 -0.704 -1.163 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.989 -2.521 -1.949 1.00 0.00 N flip ATOM 0 H ASN A 29 6.268 -0.233 1.770 1.00 0.00 H new ATOM 0 HA ASN A 29 5.120 -2.651 0.831 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.788 -1.279 0.749 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.758 -2.994 0.392 1.00 0.00 H new ATOM 0 HD21 ASN A 29 7.569 -3.344 -1.784 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.666 -2.305 -2.892 1.00 0.00 H new ATOM 427 N GLN A 30 7.245 -2.883 3.357 1.00 0.00 N ATOM 428 CA GLN A 30 7.689 -3.758 4.436 1.00 0.00 C ATOM 429 C GLN A 30 6.556 -4.024 5.421 1.00 0.00 C ATOM 430 O GLN A 30 6.598 -4.987 6.187 1.00 0.00 O ATOM 431 CB GLN A 30 8.881 -3.138 5.166 1.00 0.00 C ATOM 432 CG GLN A 30 9.544 -4.080 6.158 1.00 0.00 C ATOM 433 CD GLN A 30 10.870 -3.552 6.669 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.921 -3.804 6.078 1.00 0.00 O ATOM 435 NE2 GLN A 30 10.828 -2.813 7.771 1.00 0.00 N ATOM 0 H GLN A 30 7.667 -1.954 3.366 1.00 0.00 H new ATOM 0 HA GLN A 30 7.995 -4.708 3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.620 -2.818 4.431 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.548 -2.244 5.693 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.873 -4.244 7.001 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.702 -5.049 5.684 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.935 -2.629 8.228 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.689 -2.429 8.161 1.00 0.00 H new ATOM 444 N HIS A 31 5.543 -3.163 5.398 1.00 0.00 N ATOM 445 CA HIS A 31 4.398 -3.305 6.290 1.00 0.00 C ATOM 446 C HIS A 31 3.377 -4.281 5.712 1.00 0.00 C ATOM 447 O HIS A 31 2.788 -5.081 6.438 1.00 0.00 O ATOM 448 CB HIS A 31 3.741 -1.945 6.531 1.00 0.00 C ATOM 449 CG HIS A 31 2.305 -2.039 6.945 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.911 -2.292 8.242 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.166 -1.911 6.226 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.591 -2.317 8.302 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.115 -2.088 7.092 1.00 0.00 N ATOM 0 H HIS A 31 5.492 -2.360 4.771 1.00 0.00 H new ATOM 0 HA HIS A 31 4.756 -3.701 7.240 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.299 -1.413 7.302 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.810 -1.351 5.620 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.540 -2.437 9.032 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.096 -1.707 5.168 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.002 -2.495 9.190 1.00 0.00 H new ATOM 461 N LYS A 32 3.173 -4.208 4.401 1.00 0.00 N ATOM 462 CA LYS A 32 2.224 -5.085 3.725 1.00 0.00 C ATOM 463 C LYS A 32 2.580 -6.550 3.952 1.00 0.00 C ATOM 464 O LYS A 32 1.788 -7.445 3.654 1.00 0.00 O ATOM 465 CB LYS A 32 2.198 -4.782 2.225 1.00 0.00 C ATOM 466 CG LYS A 32 1.368 -3.561 1.866 1.00 0.00 C ATOM 467 CD LYS A 32 0.899 -3.611 0.421 1.00 0.00 C ATOM 468 CE LYS A 32 0.437 -2.245 -0.063 1.00 0.00 C ATOM 469 NZ LYS A 32 -0.983 -1.980 0.297 1.00 0.00 N ATOM 0 H LYS A 32 3.652 -3.551 3.786 1.00 0.00 H new ATOM 0 HA LYS A 32 1.235 -4.901 4.144 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.219 -4.632 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.803 -5.648 1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.504 -3.500 2.528 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.958 -2.659 2.027 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.710 -3.968 -0.214 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.082 -4.327 0.327 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.072 -1.472 0.371 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.555 -2.184 -1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.260 -1.040 -0.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.592 -2.702 -0.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.091 -2.013 1.331 1.00 0.00 H new ATOM 483 N ARG A 33 3.775 -6.789 4.483 1.00 0.00 N ATOM 484 CA ARG A 33 4.235 -8.147 4.750 1.00 0.00 C ATOM 485 C ARG A 33 3.474 -8.757 5.923 1.00 0.00 C ATOM 486 O ARG A 33 3.017 -9.898 5.854 1.00 0.00 O ATOM 487 CB ARG A 33 5.736 -8.150 5.044 1.00 0.00 C ATOM 488 CG ARG A 33 6.598 -7.900 3.817 1.00 0.00 C ATOM 489 CD ARG A 33 8.039 -7.600 4.200 1.00 0.00 C ATOM 490 NE ARG A 33 8.802 -8.819 4.454 1.00 0.00 N ATOM 491 CZ ARG A 33 9.334 -9.566 3.494 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.187 -9.221 2.222 1.00 0.00 N ATOM 493 NH2 ARG A 33 10.016 -10.661 3.805 1.00 0.00 N ATOM 0 H ARG A 33 4.442 -6.060 4.737 1.00 0.00 H new ATOM 0 HA ARG A 33 4.044 -8.751 3.863 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.953 -7.387 5.791 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.010 -9.110 5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.568 -8.774 3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.190 -7.064 3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 33 8.516 -7.033 3.400 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.054 -6.971 5.090 1.00 0.00 H new ATOM 0 HE ARG A 33 8.933 -9.113 5.422 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.664 -8.380 1.979 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.597 -9.797 1.487 1.00 0.00 H new ATOM 0 HH21 ARG A 33 10.132 -10.929 4.782 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.424 -11.234 3.067 1.00 0.00 H new ATOM 507 N VAL A 34 3.343 -7.990 7.001 1.00 0.00 N ATOM 508 CA VAL A 34 2.638 -8.455 8.189 1.00 0.00 C ATOM 509 C VAL A 34 1.209 -8.869 7.853 1.00 0.00 C ATOM 510 O VAL A 34 0.716 -9.887 8.340 1.00 0.00 O ATOM 511 CB VAL A 34 2.603 -7.370 9.281 1.00 0.00 C ATOM 512 CG1 VAL A 34 3.935 -6.640 9.352 1.00 0.00 C ATOM 513 CG2 VAL A 34 1.464 -6.394 9.026 1.00 0.00 C ATOM 0 H VAL A 34 3.716 -7.044 7.076 1.00 0.00 H new ATOM 0 HA VAL A 34 3.185 -9.320 8.564 1.00 0.00 H new ATOM 0 HB VAL A 34 2.429 -7.853 10.243 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.891 -5.877 10.129 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.727 -7.351 9.586 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.143 -6.168 8.392 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.454 -5.634 9.807 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.605 -5.916 8.057 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.516 -6.932 9.031 1.00 0.00 H new ATOM 523 N HIS A 35 0.549 -8.073 7.018 1.00 0.00 N ATOM 524 CA HIS A 35 -0.824 -8.357 6.616 1.00 0.00 C ATOM 525 C HIS A 35 -0.928 -9.740 5.980 1.00 0.00 C ATOM 526 O HIS A 35 -1.818 -10.524 6.313 1.00 0.00 O ATOM 527 CB HIS A 35 -1.321 -7.294 5.636 1.00 0.00 C ATOM 528 CG HIS A 35 -1.789 -6.037 6.304 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.393 -6.023 7.543 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.737 -4.747 5.897 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.694 -4.779 7.870 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.306 -3.985 6.888 1.00 0.00 N ATOM 0 H HIS A 35 0.942 -7.227 6.607 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.449 -8.338 7.509 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.518 -7.049 4.940 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.139 -7.709 5.046 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.579 -6.845 8.118 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.325 -4.385 4.967 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.175 -4.465 8.784 1.00 0.00 H new ATOM 540 N THR A 36 -0.014 -10.034 5.060 1.00 0.00 N ATOM 541 CA THR A 36 -0.004 -11.321 4.376 1.00 0.00 C ATOM 542 C THR A 36 -0.327 -12.458 5.339 1.00 0.00 C ATOM 543 O THR A 36 0.258 -12.557 6.417 1.00 0.00 O ATOM 544 CB THR A 36 1.359 -11.595 3.714 1.00 0.00 C ATOM 545 OG1 THR A 36 1.720 -10.501 2.863 1.00 0.00 O ATOM 546 CG2 THR A 36 1.319 -12.882 2.904 1.00 0.00 C ATOM 0 H THR A 36 0.729 -9.398 4.772 1.00 0.00 H new ATOM 0 HA THR A 36 -0.771 -11.274 3.603 1.00 0.00 H new ATOM 0 HB THR A 36 2.105 -11.703 4.502 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.589 -10.683 2.447 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.293 -13.054 2.446 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.074 -13.717 3.560 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.561 -12.798 2.125 1.00 0.00 H new ATOM 554 N GLY A 37 -1.262 -13.316 4.942 1.00 0.00 N ATOM 555 CA GLY A 37 -1.645 -14.436 5.782 1.00 0.00 C ATOM 556 C GLY A 37 -2.917 -14.167 6.561 1.00 0.00 C ATOM 557 O GLY A 37 -3.075 -13.101 7.155 1.00 0.00 O ATOM 0 H GLY A 37 -1.761 -13.256 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.783 -15.321 5.161 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.836 -14.658 6.478 1.00 0.00 H new ATOM 561 N GLU A 38 -3.827 -15.137 6.559 1.00 0.00 N ATOM 562 CA GLU A 38 -5.092 -14.997 7.270 1.00 0.00 C ATOM 563 C GLU A 38 -5.044 -15.720 8.613 1.00 0.00 C ATOM 564 O GLU A 38 -5.219 -15.106 9.666 1.00 0.00 O ATOM 565 CB GLU A 38 -6.241 -15.548 6.423 1.00 0.00 C ATOM 566 CG GLU A 38 -6.787 -14.551 5.415 1.00 0.00 C ATOM 567 CD GLU A 38 -7.766 -15.180 4.442 1.00 0.00 C ATOM 568 OE1 GLU A 38 -7.451 -16.261 3.901 1.00 0.00 O ATOM 569 OE2 GLU A 38 -8.845 -14.592 4.222 1.00 0.00 O ATOM 0 H GLU A 38 -3.711 -16.027 6.074 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.261 -13.936 7.454 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.897 -16.436 5.893 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.049 -15.864 7.083 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.281 -13.737 5.946 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.959 -14.112 4.858 1.00 0.00 H new ATOM 576 N ARG A 39 -4.807 -17.027 8.567 1.00 0.00 N ATOM 577 CA ARG A 39 -4.738 -17.833 9.780 1.00 0.00 C ATOM 578 C ARG A 39 -3.742 -17.240 10.772 1.00 0.00 C ATOM 579 O ARG A 39 -4.014 -17.163 11.970 1.00 0.00 O ATOM 580 CB ARG A 39 -4.339 -19.271 9.439 1.00 0.00 C ATOM 581 CG ARG A 39 -2.967 -19.387 8.797 1.00 0.00 C ATOM 582 CD ARG A 39 -2.636 -20.829 8.445 1.00 0.00 C ATOM 583 NE ARG A 39 -3.558 -21.374 7.452 1.00 0.00 N ATOM 584 CZ ARG A 39 -3.562 -22.648 7.076 1.00 0.00 C ATOM 585 NH1 ARG A 39 -2.699 -23.503 7.607 1.00 0.00 N ATOM 586 NH2 ARG A 39 -4.432 -23.070 6.167 1.00 0.00 N ATOM 0 H ARG A 39 -4.660 -17.550 7.704 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.726 -17.835 10.241 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -4.356 -19.869 10.350 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.083 -19.695 8.765 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.933 -18.775 7.896 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.211 -18.995 9.478 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.617 -20.884 8.063 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.672 -21.440 9.347 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.235 -20.742 7.024 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.029 -23.183 8.307 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.705 -24.481 7.316 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.098 -22.416 5.756 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.434 -24.048 5.879 1.00 0.00 H new ATOM 600 N SER A 40 -2.586 -16.822 10.264 1.00 0.00 N ATOM 601 CA SER A 40 -1.548 -16.240 11.106 1.00 0.00 C ATOM 602 C SER A 40 -1.430 -14.738 10.862 1.00 0.00 C ATOM 603 O SER A 40 -1.342 -14.289 9.720 1.00 0.00 O ATOM 604 CB SER A 40 -0.203 -16.919 10.837 1.00 0.00 C ATOM 605 OG SER A 40 0.286 -16.589 9.549 1.00 0.00 O ATOM 0 H SER A 40 -2.346 -16.876 9.274 1.00 0.00 H new ATOM 0 HA SER A 40 -1.826 -16.401 12.147 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.520 -16.613 11.593 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.314 -18.000 10.921 1.00 0.00 H new ATOM 0 HG SER A 40 1.151 -16.136 9.634 1.00 0.00 H new ATOM 611 N SER A 41 -1.429 -13.968 11.945 1.00 0.00 N ATOM 612 CA SER A 41 -1.326 -12.516 11.851 1.00 0.00 C ATOM 613 C SER A 41 0.121 -12.062 12.018 1.00 0.00 C ATOM 614 O SER A 41 0.670 -11.371 11.161 1.00 0.00 O ATOM 615 CB SER A 41 -2.207 -11.851 12.910 1.00 0.00 C ATOM 616 OG SER A 41 -3.579 -12.104 12.664 1.00 0.00 O ATOM 0 H SER A 41 -1.498 -14.325 12.898 1.00 0.00 H new ATOM 0 HA SER A 41 -1.671 -12.215 10.862 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.937 -12.223 13.898 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.027 -10.776 12.914 1.00 0.00 H new ATOM 0 HG SER A 41 -4.121 -11.670 13.356 1.00 0.00 H new ATOM 622 N GLY A 42 0.734 -12.457 13.130 1.00 0.00 N ATOM 623 CA GLY A 42 2.111 -12.082 13.391 1.00 0.00 C ATOM 624 C GLY A 42 3.101 -12.947 12.636 1.00 0.00 C ATOM 625 O GLY A 42 3.649 -12.549 11.609 1.00 0.00 O ATOM 0 H GLY A 42 0.301 -13.030 13.854 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.259 -11.039 13.113 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.309 -12.158 14.460 1.00 0.00 H new ATOM 629 N PRO A 43 3.343 -14.162 13.150 1.00 0.00 N ATOM 630 CA PRO A 43 4.275 -15.111 12.535 1.00 0.00 C ATOM 631 C PRO A 43 3.750 -15.666 11.215 1.00 0.00 C ATOM 632 O PRO A 43 2.594 -15.446 10.854 1.00 0.00 O ATOM 633 CB PRO A 43 4.387 -16.226 13.577 1.00 0.00 C ATOM 634 CG PRO A 43 3.112 -16.156 14.345 1.00 0.00 C ATOM 635 CD PRO A 43 2.725 -14.703 14.373 1.00 0.00 C ATOM 0 HA PRO A 43 5.228 -14.643 12.288 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.511 -17.200 13.103 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.249 -16.076 14.227 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.337 -16.757 13.870 1.00 0.00 H new ATOM 0 HG3 PRO A 43 3.243 -16.545 15.355 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.643 -14.575 14.367 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.100 -14.204 15.267 1.00 0.00 H new ATOM 643 N SER A 44 4.606 -16.388 10.499 1.00 0.00 N ATOM 644 CA SER A 44 4.229 -16.973 9.218 1.00 0.00 C ATOM 645 C SER A 44 4.840 -18.361 9.052 1.00 0.00 C ATOM 646 O SER A 44 5.867 -18.674 9.654 1.00 0.00 O ATOM 647 CB SER A 44 4.674 -16.066 8.069 1.00 0.00 C ATOM 648 OG SER A 44 4.069 -16.455 6.848 1.00 0.00 O ATOM 0 H SER A 44 5.566 -16.582 10.785 1.00 0.00 H new ATOM 0 HA SER A 44 3.143 -17.069 9.196 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.412 -15.032 8.295 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.759 -16.105 7.970 1.00 0.00 H new ATOM 0 HG SER A 44 4.368 -15.859 6.130 1.00 0.00 H new ATOM 654 N SER A 45 4.201 -19.188 8.232 1.00 0.00 N ATOM 655 CA SER A 45 4.679 -20.544 7.989 1.00 0.00 C ATOM 656 C SER A 45 5.701 -20.565 6.856 1.00 0.00 C ATOM 657 O SER A 45 5.531 -19.894 5.839 1.00 0.00 O ATOM 658 CB SER A 45 3.507 -21.467 7.651 1.00 0.00 C ATOM 659 OG SER A 45 3.963 -22.687 7.092 1.00 0.00 O ATOM 0 H SER A 45 3.351 -18.943 7.724 1.00 0.00 H new ATOM 0 HA SER A 45 5.163 -20.901 8.898 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.928 -21.670 8.552 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.839 -20.969 6.949 1.00 0.00 H new ATOM 0 HG SER A 45 3.195 -23.260 6.886 1.00 0.00 H new ATOM 665 N GLY A 46 6.764 -21.343 7.041 1.00 0.00 N ATOM 666 CA GLY A 46 7.798 -21.438 6.028 1.00 0.00 C ATOM 667 C GLY A 46 8.016 -22.861 5.553 1.00 0.00 C ATOM 668 O GLY A 46 7.778 -23.792 6.322 1.00 0.00 O ATOM 0 H GLY A 46 6.927 -21.909 7.874 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.528 -20.812 5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.732 -21.045 6.429 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.769 -2.045 6.434 1.00 0.00 ZN