USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 338 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 -53:sc= 0.294 USER MOD Single : A 6 SER OG : rot 13:sc= 0.858 USER MOD Single : A 8 GLN : amide:sc= -4.19 K(o=-4.2,f=-9.5!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.57) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -2.85! K(o=-2.8!,f=-0.72) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0622 (180deg=-0.219) USER MOD Single : A 21 THR OG1 : rot 38:sc= 0.0476 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= -0.0325 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00409 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot -15:sc= 0.583 USER MOD Single : A 40 LYS NZ :NH3+ -164:sc= -0.0137 (180deg=-0.165) USER MOD Single : A 41 SER OG : rot 26:sc= 1.06 USER MOD Single : A 44 SER OG : rot 170:sc= 0 USER MOD Single : A 45 SER OG : rot -52:sc= 0.99 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.872 -3.737 -25.412 1.00 0.00 N ATOM 2 CA GLY A 1 -12.822 -4.943 -24.607 1.00 0.00 C ATOM 3 C GLY A 1 -12.031 -4.754 -23.328 1.00 0.00 C ATOM 4 O GLY A 1 -12.598 -4.743 -22.235 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.424 -3.918 -26.275 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.322 -2.974 -24.867 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.906 -3.453 -25.672 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.837 -5.254 -24.360 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.376 -5.748 -25.191 1.00 0.00 H new ATOM 8 N SER A 2 -10.717 -4.607 -23.463 1.00 0.00 N ATOM 9 CA SER A 2 -9.846 -4.423 -22.308 1.00 0.00 C ATOM 10 C SER A 2 -9.833 -2.964 -21.864 1.00 0.00 C ATOM 11 O SER A 2 -8.782 -2.412 -21.537 1.00 0.00 O ATOM 12 CB SER A 2 -8.424 -4.881 -22.637 1.00 0.00 C ATOM 13 OG SER A 2 -8.352 -6.293 -22.733 1.00 0.00 O ATOM 0 H SER A 2 -10.232 -4.612 -24.360 1.00 0.00 H new ATOM 0 HA SER A 2 -10.235 -5.030 -21.490 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.103 -4.433 -23.577 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.738 -4.530 -21.866 1.00 0.00 H new ATOM 0 HG SER A 2 -7.433 -6.560 -22.946 1.00 0.00 H new ATOM 19 N SER A 3 -11.008 -2.343 -21.857 1.00 0.00 N ATOM 20 CA SER A 3 -11.132 -0.946 -21.458 1.00 0.00 C ATOM 21 C SER A 3 -11.156 -0.815 -19.938 1.00 0.00 C ATOM 22 O SER A 3 -12.192 -1.006 -19.303 1.00 0.00 O ATOM 23 CB SER A 3 -12.402 -0.335 -22.053 1.00 0.00 C ATOM 24 OG SER A 3 -12.339 1.081 -22.044 1.00 0.00 O ATOM 0 H SER A 3 -11.888 -2.785 -22.123 1.00 0.00 H new ATOM 0 HA SER A 3 -10.264 -0.407 -21.838 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.536 -0.690 -23.075 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.270 -0.667 -21.484 1.00 0.00 H new ATOM 0 HG SER A 3 -13.161 1.448 -22.431 1.00 0.00 H new ATOM 30 N GLY A 4 -10.004 -0.488 -19.360 1.00 0.00 N ATOM 31 CA GLY A 4 -9.913 -0.337 -17.920 1.00 0.00 C ATOM 32 C GLY A 4 -9.018 -1.382 -17.283 1.00 0.00 C ATOM 33 O GLY A 4 -8.157 -1.056 -16.465 1.00 0.00 O ATOM 0 H GLY A 4 -9.132 -0.325 -19.864 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.531 0.656 -17.685 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.911 -0.405 -17.487 1.00 0.00 H new ATOM 37 N SER A 5 -9.221 -2.641 -17.657 1.00 0.00 N ATOM 38 CA SER A 5 -8.429 -3.737 -17.112 1.00 0.00 C ATOM 39 C SER A 5 -8.532 -3.778 -15.590 1.00 0.00 C ATOM 40 O SER A 5 -7.538 -3.987 -14.895 1.00 0.00 O ATOM 41 CB SER A 5 -6.965 -3.595 -17.532 1.00 0.00 C ATOM 42 OG SER A 5 -6.231 -4.768 -17.229 1.00 0.00 O ATOM 0 H SER A 5 -9.927 -2.927 -18.335 1.00 0.00 H new ATOM 0 HA SER A 5 -8.825 -4.671 -17.511 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.908 -3.393 -18.602 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.518 -2.741 -17.022 1.00 0.00 H new ATOM 0 HG SER A 5 -6.353 -4.995 -16.283 1.00 0.00 H new ATOM 48 N SER A 6 -9.743 -3.578 -15.080 1.00 0.00 N ATOM 49 CA SER A 6 -9.977 -3.588 -13.641 1.00 0.00 C ATOM 50 C SER A 6 -11.442 -3.877 -13.330 1.00 0.00 C ATOM 51 O SER A 6 -12.326 -3.088 -13.660 1.00 0.00 O ATOM 52 CB SER A 6 -9.569 -2.247 -13.027 1.00 0.00 C ATOM 53 OG SER A 6 -10.487 -1.226 -13.377 1.00 0.00 O ATOM 0 H SER A 6 -10.577 -3.407 -15.642 1.00 0.00 H new ATOM 0 HA SER A 6 -9.368 -4.380 -13.205 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.520 -2.340 -11.942 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.570 -1.976 -13.369 1.00 0.00 H new ATOM 0 HG SER A 6 -11.293 -1.629 -13.763 1.00 0.00 H new ATOM 59 N GLY A 7 -11.692 -5.017 -12.693 1.00 0.00 N ATOM 60 CA GLY A 7 -13.051 -5.392 -12.348 1.00 0.00 C ATOM 61 C GLY A 7 -13.228 -5.631 -10.862 1.00 0.00 C ATOM 62 O GLY A 7 -12.249 -5.760 -10.128 1.00 0.00 O ATOM 0 H GLY A 7 -10.978 -5.688 -12.410 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.734 -4.606 -12.670 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.325 -6.295 -12.893 1.00 0.00 H new ATOM 66 N GLN A 8 -14.479 -5.687 -10.418 1.00 0.00 N ATOM 67 CA GLN A 8 -14.780 -5.909 -9.008 1.00 0.00 C ATOM 68 C GLN A 8 -14.397 -7.324 -8.586 1.00 0.00 C ATOM 69 O GLN A 8 -13.820 -7.530 -7.518 1.00 0.00 O ATOM 70 CB GLN A 8 -16.266 -5.668 -8.738 1.00 0.00 C ATOM 71 CG GLN A 8 -17.183 -6.616 -9.492 1.00 0.00 C ATOM 72 CD GLN A 8 -17.478 -7.885 -8.716 1.00 0.00 C ATOM 73 OE1 GLN A 8 -17.236 -8.992 -9.198 1.00 0.00 O ATOM 74 NE2 GLN A 8 -18.002 -7.730 -7.506 1.00 0.00 N ATOM 0 H GLN A 8 -15.300 -5.582 -11.013 1.00 0.00 H new ATOM 0 HA GLN A 8 -14.192 -5.203 -8.421 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -16.453 -5.768 -7.669 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -16.514 -4.642 -9.010 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -18.120 -6.106 -9.717 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -16.725 -6.877 -10.446 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -18.186 -6.794 -7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -18.220 -8.547 -6.936 1.00 0.00 H new ATOM 83 N LYS A 9 -14.722 -8.296 -9.431 1.00 0.00 N ATOM 84 CA LYS A 9 -14.412 -9.693 -9.148 1.00 0.00 C ATOM 85 C LYS A 9 -13.094 -9.814 -8.391 1.00 0.00 C ATOM 86 O LYS A 9 -12.988 -10.575 -7.429 1.00 0.00 O ATOM 87 CB LYS A 9 -14.342 -10.495 -10.448 1.00 0.00 C ATOM 88 CG LYS A 9 -15.701 -10.926 -10.972 1.00 0.00 C ATOM 89 CD LYS A 9 -16.266 -12.085 -10.168 1.00 0.00 C ATOM 90 CE LYS A 9 -17.768 -12.222 -10.368 1.00 0.00 C ATOM 91 NZ LYS A 9 -18.106 -12.658 -11.751 1.00 0.00 N ATOM 0 H LYS A 9 -15.201 -8.142 -10.319 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.208 -10.097 -8.523 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.843 -9.895 -11.209 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.727 -11.380 -10.286 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.391 -10.083 -10.932 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -15.613 -11.217 -12.019 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.772 -13.010 -10.465 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -16.051 -11.934 -9.110 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.165 -12.942 -9.653 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.251 -11.267 -10.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -19.138 -12.740 -11.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -17.749 -11.958 -12.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.667 -13.581 -11.941 1.00 0.00 H new ATOM 105 N GLU A 10 -12.092 -9.059 -8.830 1.00 0.00 N ATOM 106 CA GLU A 10 -10.781 -9.083 -8.193 1.00 0.00 C ATOM 107 C GLU A 10 -10.459 -7.733 -7.559 1.00 0.00 C ATOM 108 O GLU A 10 -10.567 -6.689 -8.204 1.00 0.00 O ATOM 109 CB GLU A 10 -9.700 -9.451 -9.212 1.00 0.00 C ATOM 110 CG GLU A 10 -9.941 -10.784 -9.900 1.00 0.00 C ATOM 111 CD GLU A 10 -10.111 -11.926 -8.918 1.00 0.00 C ATOM 112 OE1 GLU A 10 -11.259 -12.175 -8.492 1.00 0.00 O ATOM 113 OE2 GLU A 10 -9.098 -12.570 -8.575 1.00 0.00 O ATOM 0 H GLU A 10 -12.163 -8.423 -9.624 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.802 -9.838 -7.407 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.642 -8.667 -9.967 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.733 -9.481 -8.709 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.832 -10.711 -10.524 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.104 -11.002 -10.564 1.00 0.00 H new ATOM 120 N LYS A 11 -10.064 -7.760 -6.291 1.00 0.00 N ATOM 121 CA LYS A 11 -9.725 -6.540 -5.568 1.00 0.00 C ATOM 122 C LYS A 11 -8.245 -6.519 -5.200 1.00 0.00 C ATOM 123 O LYS A 11 -7.818 -7.196 -4.264 1.00 0.00 O ATOM 124 CB LYS A 11 -10.578 -6.420 -4.303 1.00 0.00 C ATOM 125 CG LYS A 11 -10.517 -5.046 -3.657 1.00 0.00 C ATOM 126 CD LYS A 11 -11.206 -5.035 -2.303 1.00 0.00 C ATOM 127 CE LYS A 11 -12.681 -4.684 -2.432 1.00 0.00 C ATOM 128 NZ LYS A 11 -13.517 -5.887 -2.698 1.00 0.00 N ATOM 0 H LYS A 11 -9.971 -8.615 -5.742 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.931 -5.691 -6.220 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.614 -6.650 -4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.249 -7.167 -3.581 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.476 -4.744 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.989 -4.314 -4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.103 -6.013 -1.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.715 -4.314 -1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.021 -4.201 -1.516 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.814 -3.964 -3.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.065 -5.743 -3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.903 -6.719 -2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.168 -6.040 -1.902 1.00 0.00 H new ATOM 142 N CYS A 12 -7.467 -5.737 -5.940 1.00 0.00 N ATOM 143 CA CYS A 12 -6.034 -5.627 -5.691 1.00 0.00 C ATOM 144 C CYS A 12 -5.622 -4.168 -5.525 1.00 0.00 C ATOM 145 O CYS A 12 -5.862 -3.340 -6.404 1.00 0.00 O ATOM 146 CB CYS A 12 -5.246 -6.265 -6.835 1.00 0.00 C ATOM 147 SG CYS A 12 -3.530 -6.655 -6.422 1.00 0.00 S ATOM 0 H CYS A 12 -7.804 -5.170 -6.718 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.809 -6.157 -4.765 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.751 -7.180 -7.144 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.258 -5.590 -7.691 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.947 -7.193 -7.452 1.00 0.00 H new ATOM 153 N PHE A 13 -5.001 -3.859 -4.391 1.00 0.00 N ATOM 154 CA PHE A 13 -4.558 -2.500 -4.107 1.00 0.00 C ATOM 155 C PHE A 13 -3.299 -2.162 -4.901 1.00 0.00 C ATOM 156 O PHE A 13 -2.199 -2.595 -4.557 1.00 0.00 O ATOM 157 CB PHE A 13 -4.292 -2.328 -2.610 1.00 0.00 C ATOM 158 CG PHE A 13 -5.369 -2.910 -1.740 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.671 -2.442 -1.821 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.080 -3.923 -0.841 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.665 -2.975 -1.021 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.070 -4.460 -0.040 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.364 -3.985 -0.129 1.00 0.00 C ATOM 0 H PHE A 13 -4.793 -4.533 -3.654 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.352 -1.816 -4.408 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.341 -2.799 -2.361 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.190 -1.266 -2.387 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.912 -1.652 -2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.070 -4.297 -0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.676 -2.602 -1.094 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.832 -5.251 0.656 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.138 -4.403 0.498 1.00 0.00 H new ATOM 173 N LYS A 14 -3.468 -1.385 -5.966 1.00 0.00 N ATOM 174 CA LYS A 14 -2.347 -0.987 -6.809 1.00 0.00 C ATOM 175 C LYS A 14 -1.969 0.469 -6.559 1.00 0.00 C ATOM 176 O LYS A 14 -2.800 1.368 -6.686 1.00 0.00 O ATOM 177 CB LYS A 14 -2.697 -1.189 -8.285 1.00 0.00 C ATOM 178 CG LYS A 14 -1.487 -1.443 -9.168 1.00 0.00 C ATOM 179 CD LYS A 14 -1.871 -2.174 -10.443 1.00 0.00 C ATOM 180 CE LYS A 14 -0.756 -2.116 -11.476 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.910 -3.168 -12.519 1.00 0.00 N ATOM 0 H LYS A 14 -4.371 -1.018 -6.266 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.492 -1.614 -6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.385 -2.030 -8.375 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.223 -0.307 -8.649 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.014 -0.494 -9.420 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.751 -2.030 -8.618 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.101 -3.214 -10.212 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.777 -1.732 -10.858 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.750 -1.134 -11.949 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.206 -2.236 -10.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.131 -3.095 -13.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.890 -4.106 -12.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.817 -3.039 -13.011 1.00 0.00 H new ATOM 195 N CYS A 15 -0.708 0.695 -6.205 1.00 0.00 N ATOM 196 CA CYS A 15 -0.218 2.042 -5.939 1.00 0.00 C ATOM 197 C CYS A 15 -0.514 2.971 -7.113 1.00 0.00 C ATOM 198 O CYS A 15 -1.000 2.535 -8.155 1.00 0.00 O ATOM 199 CB CYS A 15 1.287 2.015 -5.663 1.00 0.00 C ATOM 200 SG CYS A 15 1.881 3.403 -4.644 1.00 0.00 S ATOM 0 H CYS A 15 -0.007 -0.038 -6.096 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.736 2.422 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.537 1.079 -5.164 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.820 2.022 -6.614 1.00 0.00 H new ATOM 205 N ASN A 16 -0.217 4.254 -6.935 1.00 0.00 N ATOM 206 CA ASN A 16 -0.452 5.245 -7.979 1.00 0.00 C ATOM 207 C ASN A 16 0.867 5.740 -8.565 1.00 0.00 C ATOM 208 O ASN A 16 1.045 5.772 -9.783 1.00 0.00 O ATOM 209 CB ASN A 16 -1.250 6.425 -7.421 1.00 0.00 C ATOM 210 CG ASN A 16 -0.978 6.662 -5.948 1.00 0.00 C ATOM 211 OD1 ASN A 16 -0.453 7.707 -5.563 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.335 5.690 -5.116 1.00 0.00 N ATOM 0 H ASN A 16 0.187 4.632 -6.078 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.027 4.770 -8.774 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.002 7.326 -7.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.315 6.241 -7.566 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.177 5.793 -4.114 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.767 4.841 -5.480 1.00 0.00 H new ATOM 219 N LYS A 17 1.790 6.125 -7.690 1.00 0.00 N ATOM 220 CA LYS A 17 3.094 6.617 -8.118 1.00 0.00 C ATOM 221 C LYS A 17 3.860 5.538 -8.875 1.00 0.00 C ATOM 222 O LYS A 17 4.081 5.649 -10.081 1.00 0.00 O ATOM 223 CB LYS A 17 3.908 7.084 -6.909 1.00 0.00 C ATOM 224 CG LYS A 17 3.424 8.397 -6.320 1.00 0.00 C ATOM 225 CD LYS A 17 3.946 9.588 -7.106 1.00 0.00 C ATOM 226 CE LYS A 17 5.291 10.060 -6.575 1.00 0.00 C ATOM 227 NZ LYS A 17 5.951 11.015 -7.508 1.00 0.00 N ATOM 0 H LYS A 17 1.659 6.106 -6.679 1.00 0.00 H new ATOM 0 HA LYS A 17 2.934 7.462 -8.788 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.872 6.314 -6.138 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.952 7.191 -7.204 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.334 8.414 -6.314 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.750 8.473 -5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.043 9.317 -8.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.226 10.404 -7.053 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.151 10.538 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.941 9.200 -6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.865 11.313 -7.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.107 10.552 -8.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.342 11.848 -7.640 1.00 0.00 H new ATOM 241 N CYS A 18 4.263 4.493 -8.160 1.00 0.00 N ATOM 242 CA CYS A 18 5.005 3.392 -8.764 1.00 0.00 C ATOM 243 C CYS A 18 4.064 2.440 -9.496 1.00 0.00 C ATOM 244 O CYS A 18 4.428 1.854 -10.515 1.00 0.00 O ATOM 245 CB CYS A 18 5.788 2.630 -7.694 1.00 0.00 C ATOM 246 SG CYS A 18 4.749 1.918 -6.377 1.00 0.00 S ATOM 0 H CYS A 18 4.088 4.385 -7.161 1.00 0.00 H new ATOM 0 HA CYS A 18 5.705 3.811 -9.487 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.350 1.828 -8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.516 3.304 -7.243 1.00 0.00 H new ATOM 251 N GLU A 19 2.852 2.292 -8.969 1.00 0.00 N ATOM 252 CA GLU A 19 1.860 1.410 -9.573 1.00 0.00 C ATOM 253 C GLU A 19 2.223 -0.054 -9.345 1.00 0.00 C ATOM 254 O GLU A 19 2.110 -0.882 -10.249 1.00 0.00 O ATOM 255 CB GLU A 19 1.742 1.690 -11.073 1.00 0.00 C ATOM 256 CG GLU A 19 1.687 3.170 -11.413 1.00 0.00 C ATOM 257 CD GLU A 19 1.780 3.430 -12.904 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.395 2.605 -13.612 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.239 4.457 -13.363 1.00 0.00 O ATOM 0 H GLU A 19 2.534 2.771 -8.126 1.00 0.00 H new ATOM 0 HA GLU A 19 0.899 1.606 -9.097 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.591 1.239 -11.586 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.844 1.204 -11.455 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.757 3.592 -11.032 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.503 3.686 -10.906 1.00 0.00 H new ATOM 266 N LYS A 20 2.660 -0.367 -8.130 1.00 0.00 N ATOM 267 CA LYS A 20 3.040 -1.731 -7.781 1.00 0.00 C ATOM 268 C LYS A 20 1.913 -2.434 -7.030 1.00 0.00 C ATOM 269 O LYS A 20 1.309 -1.865 -6.120 1.00 0.00 O ATOM 270 CB LYS A 20 4.310 -1.726 -6.927 1.00 0.00 C ATOM 271 CG LYS A 20 5.590 -1.781 -7.742 1.00 0.00 C ATOM 272 CD LYS A 20 6.808 -1.470 -6.889 1.00 0.00 C ATOM 273 CE LYS A 20 8.094 -1.561 -7.697 1.00 0.00 C ATOM 274 NZ LYS A 20 8.091 -0.618 -8.850 1.00 0.00 N ATOM 0 H LYS A 20 2.760 0.306 -7.370 1.00 0.00 H new ATOM 0 HA LYS A 20 3.233 -2.276 -8.705 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.320 -0.827 -6.311 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.285 -2.578 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.698 -2.771 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.529 -1.069 -8.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.712 -0.469 -6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.854 -2.166 -6.051 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.945 -1.343 -7.052 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.223 -2.580 -8.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.040 -0.585 -9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.405 -0.942 -9.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.826 0.332 -8.521 1.00 0.00 H new ATOM 288 N THR A 21 1.635 -3.675 -7.416 1.00 0.00 N ATOM 289 CA THR A 21 0.581 -4.455 -6.780 1.00 0.00 C ATOM 290 C THR A 21 1.069 -5.077 -5.476 1.00 0.00 C ATOM 291 O THR A 21 2.121 -5.715 -5.436 1.00 0.00 O ATOM 292 CB THR A 21 0.071 -5.573 -7.709 1.00 0.00 C ATOM 293 OG1 THR A 21 1.177 -6.302 -8.252 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.767 -4.996 -8.840 1.00 0.00 C ATOM 0 H THR A 21 2.125 -4.162 -8.166 1.00 0.00 H new ATOM 0 HA THR A 21 -0.238 -3.767 -6.568 1.00 0.00 H new ATOM 0 HB THR A 21 -0.554 -6.246 -7.122 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.872 -6.399 -7.568 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.116 -5.804 -9.483 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.624 -4.467 -8.424 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.162 -4.303 -9.424 1.00 0.00 H new ATOM 302 N PHE A 22 0.297 -4.887 -4.411 1.00 0.00 N ATOM 303 CA PHE A 22 0.651 -5.430 -3.104 1.00 0.00 C ATOM 304 C PHE A 22 -0.347 -6.499 -2.671 1.00 0.00 C ATOM 305 O PHE A 22 -1.323 -6.772 -3.369 1.00 0.00 O ATOM 306 CB PHE A 22 0.703 -4.311 -2.061 1.00 0.00 C ATOM 307 CG PHE A 22 1.867 -3.380 -2.238 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.801 -2.330 -3.140 1.00 0.00 C ATOM 309 CD2 PHE A 22 3.028 -3.553 -1.502 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.872 -1.472 -3.306 1.00 0.00 C ATOM 311 CE2 PHE A 22 4.102 -2.698 -1.662 1.00 0.00 C ATOM 312 CZ PHE A 22 4.023 -1.655 -2.565 1.00 0.00 C ATOM 0 H PHE A 22 -0.577 -4.362 -4.427 1.00 0.00 H new ATOM 0 HA PHE A 22 1.636 -5.889 -3.183 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.222 -3.737 -2.110 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.751 -4.754 -1.066 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.902 -2.180 -3.720 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.095 -4.366 -0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.809 -0.659 -4.014 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.001 -2.845 -1.082 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.860 -0.984 -2.691 1.00 0.00 H new ATOM 322 N SER A 23 -0.094 -7.102 -1.513 1.00 0.00 N ATOM 323 CA SER A 23 -0.968 -8.145 -0.987 1.00 0.00 C ATOM 324 C SER A 23 -2.147 -7.537 -0.235 1.00 0.00 C ATOM 325 O SER A 23 -3.306 -7.818 -0.544 1.00 0.00 O ATOM 326 CB SER A 23 -0.184 -9.077 -0.062 1.00 0.00 C ATOM 327 OG SER A 23 -0.977 -10.179 0.343 1.00 0.00 O ATOM 0 H SER A 23 0.709 -6.886 -0.922 1.00 0.00 H new ATOM 0 HA SER A 23 -1.354 -8.720 -1.828 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.709 -9.436 -0.574 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.152 -8.525 0.816 1.00 0.00 H new ATOM 0 HG SER A 23 -0.452 -10.761 0.932 1.00 0.00 H new ATOM 333 N CYS A 24 -1.844 -6.703 0.754 1.00 0.00 N ATOM 334 CA CYS A 24 -2.878 -6.056 1.553 1.00 0.00 C ATOM 335 C CYS A 24 -2.797 -4.538 1.421 1.00 0.00 C ATOM 336 O CYS A 24 -1.915 -4.011 0.743 1.00 0.00 O ATOM 337 CB CYS A 24 -2.746 -6.460 3.022 1.00 0.00 C ATOM 338 SG CYS A 24 -3.591 -8.002 3.442 1.00 0.00 S ATOM 0 H CYS A 24 -0.890 -6.459 1.021 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.848 -6.384 1.180 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.688 -6.559 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.144 -5.659 3.645 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.420 -8.261 4.704 1.00 0.00 H new ATOM 344 N SER A 25 -3.723 -3.842 2.072 1.00 0.00 N ATOM 345 CA SER A 25 -3.760 -2.385 2.023 1.00 0.00 C ATOM 346 C SER A 25 -2.763 -1.784 3.009 1.00 0.00 C ATOM 347 O SER A 25 -1.943 -0.941 2.645 1.00 0.00 O ATOM 348 CB SER A 25 -5.170 -1.879 2.332 1.00 0.00 C ATOM 349 OG SER A 25 -5.643 -2.406 3.560 1.00 0.00 O ATOM 0 H SER A 25 -4.458 -4.264 2.640 1.00 0.00 H new ATOM 0 HA SER A 25 -3.483 -2.072 1.016 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.167 -0.790 2.377 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.847 -2.163 1.526 1.00 0.00 H new ATOM 0 HG SER A 25 -6.545 -2.066 3.736 1.00 0.00 H new ATOM 355 N LYS A 26 -2.841 -2.222 4.261 1.00 0.00 N ATOM 356 CA LYS A 26 -1.947 -1.730 5.302 1.00 0.00 C ATOM 357 C LYS A 26 -0.523 -1.587 4.773 1.00 0.00 C ATOM 358 O LYS A 26 0.157 -0.599 5.052 1.00 0.00 O ATOM 359 CB LYS A 26 -1.963 -2.675 6.505 1.00 0.00 C ATOM 360 CG LYS A 26 -1.514 -4.088 6.176 1.00 0.00 C ATOM 361 CD LYS A 26 -1.402 -4.944 7.426 1.00 0.00 C ATOM 362 CE LYS A 26 -2.768 -5.407 7.908 1.00 0.00 C ATOM 363 NZ LYS A 26 -2.668 -6.247 9.134 1.00 0.00 N ATOM 0 H LYS A 26 -3.515 -2.918 4.579 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.300 -0.747 5.615 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.316 -2.270 7.283 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.972 -2.710 6.915 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.222 -4.544 5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.550 -4.055 5.669 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.775 -5.811 7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.910 -4.375 8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.394 -4.539 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.259 -5.975 7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.620 -6.543 9.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.091 -7.089 8.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.223 -5.697 9.896 1.00 0.00 H new ATOM 377 N TYR A 27 -0.079 -2.577 4.007 1.00 0.00 N ATOM 378 CA TYR A 27 1.264 -2.562 3.440 1.00 0.00 C ATOM 379 C TYR A 27 1.392 -1.481 2.372 1.00 0.00 C ATOM 380 O TYR A 27 2.433 -0.835 2.246 1.00 0.00 O ATOM 381 CB TYR A 27 1.603 -3.929 2.842 1.00 0.00 C ATOM 382 CG TYR A 27 2.082 -4.935 3.864 1.00 0.00 C ATOM 383 CD1 TYR A 27 3.376 -4.881 4.367 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.241 -5.940 4.326 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.818 -5.799 5.300 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.674 -6.861 5.260 1.00 0.00 C ATOM 387 CZ TYR A 27 2.963 -6.786 5.744 1.00 0.00 C ATOM 388 OH TYR A 27 3.399 -7.702 6.674 1.00 0.00 O ATOM 0 H TYR A 27 -0.630 -3.400 3.764 1.00 0.00 H new ATOM 0 HA TYR A 27 1.967 -2.339 4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.720 -4.326 2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.373 -3.802 2.081 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.048 -4.108 4.023 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.231 -6.002 3.948 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.828 -5.744 5.680 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.007 -7.635 5.609 1.00 0.00 H new ATOM 0 HH TYR A 27 2.674 -8.329 6.881 1.00 0.00 H new ATOM 398 N LEU A 28 0.325 -1.289 1.603 1.00 0.00 N ATOM 399 CA LEU A 28 0.316 -0.285 0.544 1.00 0.00 C ATOM 400 C LEU A 28 0.182 1.119 1.126 1.00 0.00 C ATOM 401 O LEU A 28 1.083 1.947 0.992 1.00 0.00 O ATOM 402 CB LEU A 28 -0.830 -0.557 -0.432 1.00 0.00 C ATOM 403 CG LEU A 28 -1.047 0.495 -1.521 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.204 0.647 -2.373 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.243 0.127 -2.387 1.00 0.00 C ATOM 0 H LEU A 28 -0.544 -1.815 1.693 1.00 0.00 H new ATOM 0 HA LEU A 28 1.264 -0.347 0.009 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.650 -1.518 -0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.753 -0.655 0.140 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.253 1.451 -1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.031 1.399 -3.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.038 0.957 -1.743 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.441 -0.307 -2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.383 0.886 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.067 -0.840 -2.859 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.138 0.070 -1.767 1.00 0.00 H new ATOM 417 N THR A 29 -0.949 1.379 1.775 1.00 0.00 N ATOM 418 CA THR A 29 -1.201 2.682 2.378 1.00 0.00 C ATOM 419 C THR A 29 0.087 3.300 2.910 1.00 0.00 C ATOM 420 O THR A 29 0.478 4.391 2.496 1.00 0.00 O ATOM 421 CB THR A 29 -2.221 2.580 3.528 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.382 1.865 3.091 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.626 3.963 4.016 1.00 0.00 C ATOM 0 H THR A 29 -1.705 0.705 1.896 1.00 0.00 H new ATOM 0 HA THR A 29 -1.610 3.320 1.594 1.00 0.00 H new ATOM 0 HB THR A 29 -1.753 2.043 4.353 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.025 1.803 3.828 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.347 3.866 4.828 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.745 4.495 4.375 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.077 4.521 3.195 1.00 0.00 H new ATOM 431 N GLN A 30 0.741 2.596 3.828 1.00 0.00 N ATOM 432 CA GLN A 30 1.985 3.077 4.415 1.00 0.00 C ATOM 433 C GLN A 30 3.065 3.234 3.350 1.00 0.00 C ATOM 434 O GLN A 30 3.832 4.198 3.365 1.00 0.00 O ATOM 435 CB GLN A 30 2.464 2.118 5.506 1.00 0.00 C ATOM 436 CG GLN A 30 1.569 2.098 6.735 1.00 0.00 C ATOM 437 CD GLN A 30 1.985 3.118 7.776 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.910 2.885 8.555 1.00 0.00 O ATOM 439 NE2 GLN A 30 1.303 4.257 7.796 1.00 0.00 N ATOM 0 H GLN A 30 0.430 1.691 4.181 1.00 0.00 H new ATOM 0 HA GLN A 30 1.793 4.054 4.859 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.522 1.111 5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.474 2.398 5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.540 2.291 6.433 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.589 1.103 7.179 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.544 4.408 7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.538 4.981 8.475 1.00 0.00 H new ATOM 448 N HIS A 31 3.121 2.280 2.426 1.00 0.00 N ATOM 449 CA HIS A 31 4.108 2.312 1.352 1.00 0.00 C ATOM 450 C HIS A 31 3.983 3.596 0.538 1.00 0.00 C ATOM 451 O HIS A 31 4.946 4.349 0.399 1.00 0.00 O ATOM 452 CB HIS A 31 3.939 1.097 0.440 1.00 0.00 C ATOM 453 CG HIS A 31 4.410 1.332 -0.963 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.593 0.821 -1.455 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.850 2.026 -1.981 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.740 1.192 -2.714 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.696 1.924 -3.057 1.00 0.00 N ATOM 0 H HIS A 31 2.495 1.475 2.399 1.00 0.00 H new ATOM 0 HA HIS A 31 5.100 2.284 1.802 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.488 0.256 0.863 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.887 0.812 0.419 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.251 0.246 -0.929 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.912 2.561 -1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.572 0.940 -3.354 1.00 0.00 H new ATOM 465 N GLU A 32 2.790 3.838 0.003 1.00 0.00 N ATOM 466 CA GLU A 32 2.541 5.031 -0.799 1.00 0.00 C ATOM 467 C GLU A 32 3.273 6.238 -0.220 1.00 0.00 C ATOM 468 O GLU A 32 3.606 7.180 -0.940 1.00 0.00 O ATOM 469 CB GLU A 32 1.040 5.318 -0.873 1.00 0.00 C ATOM 470 CG GLU A 32 0.237 4.198 -1.513 1.00 0.00 C ATOM 471 CD GLU A 32 -1.259 4.427 -1.421 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.733 4.810 -0.331 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.955 4.222 -2.437 1.00 0.00 O ATOM 0 H GLU A 32 1.982 3.225 0.110 1.00 0.00 H new ATOM 0 HA GLU A 32 2.919 4.847 -1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.662 5.495 0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.882 6.236 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.523 4.104 -2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.487 3.254 -1.029 1.00 0.00 H new ATOM 480 N ARG A 33 3.520 6.203 1.086 1.00 0.00 N ATOM 481 CA ARG A 33 4.210 7.294 1.763 1.00 0.00 C ATOM 482 C ARG A 33 5.589 7.528 1.151 1.00 0.00 C ATOM 483 O ARG A 33 5.968 8.665 0.868 1.00 0.00 O ATOM 484 CB ARG A 33 4.348 6.991 3.256 1.00 0.00 C ATOM 485 CG ARG A 33 3.017 6.778 3.959 1.00 0.00 C ATOM 486 CD ARG A 33 3.212 6.440 5.429 1.00 0.00 C ATOM 487 NE ARG A 33 3.646 7.599 6.204 1.00 0.00 N ATOM 488 CZ ARG A 33 3.986 7.539 7.487 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.943 6.383 8.135 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.371 8.638 8.124 1.00 0.00 N ATOM 0 H ARG A 33 3.252 5.431 1.696 1.00 0.00 H new ATOM 0 HA ARG A 33 3.616 8.199 1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.963 6.100 3.382 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.876 7.814 3.738 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.408 7.678 3.869 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.470 5.973 3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.278 6.058 5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.950 5.644 5.523 1.00 0.00 H new ATOM 0 HE ARG A 33 3.691 8.504 5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.648 5.536 7.649 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.205 6.340 9.120 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.406 9.529 7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.632 8.592 9.109 1.00 0.00 H new ATOM 504 N ILE A 34 6.332 6.445 0.951 1.00 0.00 N ATOM 505 CA ILE A 34 7.668 6.533 0.373 1.00 0.00 C ATOM 506 C ILE A 34 7.717 7.571 -0.744 1.00 0.00 C ATOM 507 O ILE A 34 8.774 8.127 -1.043 1.00 0.00 O ATOM 508 CB ILE A 34 8.130 5.174 -0.185 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.336 4.817 -1.443 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.976 4.088 0.870 1.00 0.00 C ATOM 511 CD1 ILE A 34 8.115 3.980 -2.433 1.00 0.00 C ATOM 0 H ILE A 34 6.032 5.497 1.180 1.00 0.00 H new ATOM 0 HA ILE A 34 8.340 6.835 1.176 1.00 0.00 H new ATOM 0 HB ILE A 34 9.184 5.248 -0.452 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.435 4.277 -1.153 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.013 5.736 -1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.307 3.133 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.582 4.338 1.741 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.929 4.013 1.165 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.490 3.765 -3.299 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.002 4.526 -2.753 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.415 3.044 -1.961 1.00 0.00 H new ATOM 523 N HIS A 35 6.565 7.828 -1.356 1.00 0.00 N ATOM 524 CA HIS A 35 6.476 8.802 -2.438 1.00 0.00 C ATOM 525 C HIS A 35 6.278 10.211 -1.886 1.00 0.00 C ATOM 526 O HIS A 35 7.009 11.137 -2.240 1.00 0.00 O ATOM 527 CB HIS A 35 5.325 8.445 -3.380 1.00 0.00 C ATOM 528 CG HIS A 35 5.382 7.037 -3.887 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.465 6.527 -4.573 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.482 6.029 -3.805 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.228 5.267 -4.891 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.031 4.940 -4.436 1.00 0.00 N ATOM 0 H HIS A 35 5.681 7.376 -1.121 1.00 0.00 H new ATOM 0 HA HIS A 35 7.413 8.777 -2.994 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.380 8.597 -2.859 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.335 9.129 -4.229 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.316 7.042 -4.799 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.512 6.073 -3.331 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.898 4.615 -5.431 1.00 0.00 H new ATOM 540 N THR A 36 5.285 10.367 -1.017 1.00 0.00 N ATOM 541 CA THR A 36 4.990 11.663 -0.418 1.00 0.00 C ATOM 542 C THR A 36 6.192 12.199 0.351 1.00 0.00 C ATOM 543 O THR A 36 6.934 11.438 0.972 1.00 0.00 O ATOM 544 CB THR A 36 3.782 11.579 0.534 1.00 0.00 C ATOM 545 OG1 THR A 36 4.007 10.569 1.524 1.00 0.00 O ATOM 546 CG2 THR A 36 2.507 11.267 -0.235 1.00 0.00 C ATOM 0 H THR A 36 4.671 9.612 -0.712 1.00 0.00 H new ATOM 0 HA THR A 36 4.752 12.343 -1.236 1.00 0.00 H new ATOM 0 HB THR A 36 3.665 12.546 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.755 10.000 1.247 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.668 11.213 0.459 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.322 12.053 -0.967 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.616 10.311 -0.748 1.00 0.00 H new ATOM 554 N ARG A 37 6.378 13.515 0.305 1.00 0.00 N ATOM 555 CA ARG A 37 7.491 14.153 0.997 1.00 0.00 C ATOM 556 C ARG A 37 7.138 14.428 2.456 1.00 0.00 C ATOM 557 O ARG A 37 5.997 14.240 2.875 1.00 0.00 O ATOM 558 CB ARG A 37 7.872 15.459 0.298 1.00 0.00 C ATOM 559 CG ARG A 37 8.727 15.259 -0.942 1.00 0.00 C ATOM 560 CD ARG A 37 8.525 16.384 -1.946 1.00 0.00 C ATOM 561 NE ARG A 37 9.303 16.177 -3.164 1.00 0.00 N ATOM 562 CZ ARG A 37 9.023 16.763 -4.323 1.00 0.00 C ATOM 563 NH1 ARG A 37 7.989 17.587 -4.421 1.00 0.00 N ATOM 564 NH2 ARG A 37 9.779 16.524 -5.388 1.00 0.00 N ATOM 0 H ARG A 37 5.772 14.159 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 37 8.342 13.472 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.962 15.991 0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.410 16.094 1.002 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.778 15.209 -0.657 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.477 14.305 -1.407 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.467 16.458 -2.200 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.811 17.332 -1.490 1.00 0.00 H new ATOM 0 HE ARG A 37 10.105 15.548 -3.123 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.406 17.773 -3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.777 18.035 -5.312 1.00 0.00 H new ATOM 0 HH21 ARG A 37 10.575 15.890 -5.317 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.564 16.974 -6.278 1.00 0.00 H new ATOM 578 N GLY A 38 8.127 14.874 3.225 1.00 0.00 N ATOM 579 CA GLY A 38 7.902 15.167 4.628 1.00 0.00 C ATOM 580 C GLY A 38 6.821 16.210 4.836 1.00 0.00 C ATOM 581 O GLY A 38 6.236 16.709 3.875 1.00 0.00 O ATOM 0 H GLY A 38 9.080 15.038 2.901 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.623 14.250 5.147 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.832 15.517 5.077 1.00 0.00 H new ATOM 585 N VAL A 39 6.553 16.538 6.096 1.00 0.00 N ATOM 586 CA VAL A 39 5.534 17.528 6.427 1.00 0.00 C ATOM 587 C VAL A 39 6.141 18.921 6.550 1.00 0.00 C ATOM 588 O VAL A 39 6.443 19.385 7.650 1.00 0.00 O ATOM 589 CB VAL A 39 4.817 17.175 7.744 1.00 0.00 C ATOM 590 CG1 VAL A 39 5.796 17.194 8.908 1.00 0.00 C ATOM 591 CG2 VAL A 39 3.660 18.132 7.993 1.00 0.00 C ATOM 0 H VAL A 39 7.027 16.133 6.904 1.00 0.00 H new ATOM 0 HA VAL A 39 4.809 17.521 5.613 1.00 0.00 H new ATOM 0 HB VAL A 39 4.413 16.166 7.658 1.00 0.00 H new ATOM 0 HG11 VAL A 39 5.271 16.942 9.829 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.587 16.465 8.730 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.233 18.188 9.000 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.164 17.868 8.927 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.039 19.152 8.058 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.947 18.062 7.172 1.00 0.00 H new ATOM 601 N LYS A 40 6.316 19.586 5.413 1.00 0.00 N ATOM 602 CA LYS A 40 6.885 20.928 5.391 1.00 0.00 C ATOM 603 C LYS A 40 6.496 21.663 4.111 1.00 0.00 C ATOM 604 O LYS A 40 6.144 21.040 3.110 1.00 0.00 O ATOM 605 CB LYS A 40 8.409 20.860 5.510 1.00 0.00 C ATOM 606 CG LYS A 40 8.896 20.554 6.915 1.00 0.00 C ATOM 607 CD LYS A 40 10.262 21.167 7.178 1.00 0.00 C ATOM 608 CE LYS A 40 10.589 21.184 8.663 1.00 0.00 C ATOM 609 NZ LYS A 40 9.767 22.183 9.401 1.00 0.00 N ATOM 0 H LYS A 40 6.072 19.217 4.494 1.00 0.00 H new ATOM 0 HA LYS A 40 6.485 21.480 6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.784 20.095 4.830 1.00 0.00 H new ATOM 0 HB3 LYS A 40 8.833 21.811 5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.179 20.937 7.641 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.947 19.474 7.056 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.025 20.601 6.643 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.287 22.184 6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.420 20.193 9.083 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.646 21.412 8.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.192 22.361 10.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.732 23.071 8.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.802 21.815 9.525 1.00 0.00 H new ATOM 623 N SER A 41 6.565 22.990 4.152 1.00 0.00 N ATOM 624 CA SER A 41 6.218 23.809 2.997 1.00 0.00 C ATOM 625 C SER A 41 6.613 23.112 1.698 1.00 0.00 C ATOM 626 O SER A 41 7.795 23.002 1.374 1.00 0.00 O ATOM 627 CB SER A 41 6.906 25.172 3.087 1.00 0.00 C ATOM 628 OG SER A 41 8.308 25.048 2.918 1.00 0.00 O ATOM 0 H SER A 41 6.858 23.520 4.973 1.00 0.00 H new ATOM 0 HA SER A 41 5.138 23.954 2.997 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.502 25.838 2.324 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.692 25.628 4.054 1.00 0.00 H new ATOM 0 HG SER A 41 8.504 24.244 2.394 1.00 0.00 H new ATOM 634 N GLY A 42 5.613 22.642 0.958 1.00 0.00 N ATOM 635 CA GLY A 42 5.875 21.961 -0.296 1.00 0.00 C ATOM 636 C GLY A 42 5.103 22.562 -1.454 1.00 0.00 C ATOM 637 O GLY A 42 4.033 22.084 -1.829 1.00 0.00 O ATOM 0 H GLY A 42 4.626 22.721 1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.942 22.004 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.612 20.908 -0.196 1.00 0.00 H new ATOM 641 N PRO A 43 5.650 23.638 -2.040 1.00 0.00 N ATOM 642 CA PRO A 43 5.021 24.329 -3.170 1.00 0.00 C ATOM 643 C PRO A 43 5.051 23.496 -4.447 1.00 0.00 C ATOM 644 O PRO A 43 4.354 23.802 -5.415 1.00 0.00 O ATOM 645 CB PRO A 43 5.874 25.589 -3.334 1.00 0.00 C ATOM 646 CG PRO A 43 7.203 25.224 -2.767 1.00 0.00 C ATOM 647 CD PRO A 43 6.924 24.262 -1.645 1.00 0.00 C ATOM 0 HA PRO A 43 3.966 24.533 -2.988 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.956 25.877 -4.382 1.00 0.00 H new ATOM 0 HB3 PRO A 43 5.436 26.435 -2.804 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.838 24.766 -3.525 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.728 26.107 -2.403 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.719 23.523 -1.542 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.840 24.775 -0.687 1.00 0.00 H new ATOM 655 N SER A 44 5.861 22.442 -4.443 1.00 0.00 N ATOM 656 CA SER A 44 5.983 21.568 -5.603 1.00 0.00 C ATOM 657 C SER A 44 4.707 20.757 -5.809 1.00 0.00 C ATOM 658 O SER A 44 4.585 19.635 -5.317 1.00 0.00 O ATOM 659 CB SER A 44 7.177 20.626 -5.435 1.00 0.00 C ATOM 660 OG SER A 44 7.542 20.040 -6.673 1.00 0.00 O ATOM 0 H SER A 44 6.442 22.173 -3.649 1.00 0.00 H new ATOM 0 HA SER A 44 6.142 22.192 -6.482 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.024 21.177 -5.026 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.929 19.844 -4.718 1.00 0.00 H new ATOM 0 HG SER A 44 8.398 19.573 -6.574 1.00 0.00 H new ATOM 666 N SER A 45 3.758 21.334 -6.540 1.00 0.00 N ATOM 667 CA SER A 45 2.489 20.668 -6.809 1.00 0.00 C ATOM 668 C SER A 45 2.305 20.433 -8.305 1.00 0.00 C ATOM 669 O SER A 45 1.218 20.632 -8.847 1.00 0.00 O ATOM 670 CB SER A 45 1.327 21.500 -6.264 1.00 0.00 C ATOM 671 OG SER A 45 0.084 20.866 -6.515 1.00 0.00 O ATOM 0 H SER A 45 3.844 22.261 -6.956 1.00 0.00 H new ATOM 0 HA SER A 45 2.500 19.701 -6.306 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.453 21.648 -5.192 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.335 22.488 -6.725 1.00 0.00 H new ATOM 0 HG SER A 45 0.016 20.645 -7.467 1.00 0.00 H new ATOM 677 N GLY A 46 3.376 20.009 -8.968 1.00 0.00 N ATOM 678 CA GLY A 46 3.313 19.754 -10.395 1.00 0.00 C ATOM 679 C GLY A 46 2.534 20.820 -11.140 1.00 0.00 C ATOM 680 O GLY A 46 2.747 22.004 -10.888 1.00 0.00 O ATOM 0 H GLY A 46 4.287 19.837 -8.542 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.325 19.700 -10.797 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.850 18.782 -10.567 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.217 3.208 -4.609 1.00 0.00 ZN