USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 318 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 38:sc= 0.713 USER MOD Single : A 6 SER OG : rot 31:sc= 0.306 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.0723 (180deg=-0.428) USER MOD Single : A 13 TYR OH : 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= -1.68 K(o=-1.7,f=-2.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.469 K(o=-0.47,f=-1.7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0741 X(o=-0.074,f=0) USER MOD Single : A 32 GLN : amide:sc= -2.84! K(o=-2.8!,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ -167:sc=-0.00525 (180deg=-0.14) USER MOD Single : A 36 THR OG1 : rot -66: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= -0.0562 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 -16.907 -22.467 -23.484 1.00 0.00 N ATOM 2 CA GLY A 1 -17.338 -22.357 -22.103 1.00 0.00 C ATOM 3 C GLY A 1 -18.062 -21.055 -21.825 1.00 0.00 C ATOM 4 O GLY A 1 -17.559 -19.976 -22.140 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.417 -23.374 -23.624 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.735 -22.421 -24.111 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.259 -21.685 -23.709 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.995 -23.193 -21.863 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.471 -22.434 -21.447 1.00 0.00 H new ATOM 8 N SER A 2 -19.249 -21.154 -21.233 1.00 0.00 N ATOM 9 CA SER A 2 -20.046 -19.975 -20.918 1.00 0.00 C ATOM 10 C SER A 2 -20.823 -20.176 -19.620 1.00 0.00 C ATOM 11 O SER A 2 -21.523 -21.174 -19.451 1.00 0.00 O ATOM 12 CB SER A 2 -21.014 -19.666 -22.062 1.00 0.00 C ATOM 13 OG SER A 2 -21.906 -18.623 -21.708 1.00 0.00 O ATOM 0 H SER A 2 -19.679 -22.038 -20.962 1.00 0.00 H new ATOM 0 HA SER A 2 -19.367 -19.132 -20.789 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.452 -19.382 -22.951 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.580 -20.562 -22.316 1.00 0.00 H new ATOM 0 HG SER A 2 -22.513 -18.443 -22.456 1.00 0.00 H new ATOM 19 N SER A 3 -20.693 -19.220 -18.706 1.00 0.00 N ATOM 20 CA SER A 3 -21.379 -19.293 -17.421 1.00 0.00 C ATOM 21 C SER A 3 -21.341 -17.945 -16.707 1.00 0.00 C ATOM 22 O SER A 3 -20.621 -17.034 -17.115 1.00 0.00 O ATOM 23 CB SER A 3 -20.742 -20.368 -16.539 1.00 0.00 C ATOM 24 OG SER A 3 -21.659 -20.841 -15.568 1.00 0.00 O ATOM 0 H SER A 3 -20.119 -18.386 -18.831 1.00 0.00 H new ATOM 0 HA SER A 3 -22.420 -19.556 -17.608 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.404 -21.198 -17.159 1.00 0.00 H new ATOM 0 HB3 SER A 3 -19.861 -19.961 -16.043 1.00 0.00 H new ATOM 0 HG SER A 3 -21.228 -21.528 -15.018 1.00 0.00 H new ATOM 30 N GLY A 4 -22.121 -17.826 -15.638 1.00 0.00 N ATOM 31 CA GLY A 4 -22.163 -16.586 -14.884 1.00 0.00 C ATOM 32 C GLY A 4 -22.211 -16.820 -13.387 1.00 0.00 C ATOM 33 O GLY A 4 -23.146 -17.439 -12.878 1.00 0.00 O ATOM 0 H GLY A 4 -22.725 -18.566 -15.280 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.286 -15.986 -15.127 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -23.037 -16.009 -15.187 1.00 0.00 H new ATOM 37 N SER A 5 -21.200 -16.325 -12.679 1.00 0.00 N ATOM 38 CA SER A 5 -21.129 -16.488 -11.232 1.00 0.00 C ATOM 39 C SER A 5 -20.523 -15.251 -10.576 1.00 0.00 C ATOM 40 O SER A 5 -19.338 -14.963 -10.742 1.00 0.00 O ATOM 41 CB SER A 5 -20.300 -17.724 -10.877 1.00 0.00 C ATOM 42 OG SER A 5 -18.976 -17.609 -11.370 1.00 0.00 O ATOM 0 H SER A 5 -20.420 -15.808 -13.084 1.00 0.00 H new ATOM 0 HA SER A 5 -22.143 -16.619 -10.855 1.00 0.00 H new ATOM 0 HB2 SER A 5 -20.279 -17.853 -9.795 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.771 -18.614 -11.295 1.00 0.00 H new ATOM 0 HG SER A 5 -18.674 -16.681 -11.283 1.00 0.00 H new ATOM 48 N SER A 6 -21.347 -14.522 -9.829 1.00 0.00 N ATOM 49 CA SER A 6 -20.895 -13.313 -9.149 1.00 0.00 C ATOM 50 C SER A 6 -21.958 -12.806 -8.180 1.00 0.00 C ATOM 51 O SER A 6 -23.090 -12.525 -8.572 1.00 0.00 O ATOM 52 CB SER A 6 -20.558 -12.225 -10.170 1.00 0.00 C ATOM 53 OG SER A 6 -21.693 -11.888 -10.950 1.00 0.00 O ATOM 0 H SER A 6 -22.330 -14.747 -9.679 1.00 0.00 H new ATOM 0 HA SER A 6 -19.998 -13.558 -8.581 1.00 0.00 H new ATOM 0 HB2 SER A 6 -20.192 -11.338 -9.653 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.755 -12.569 -10.821 1.00 0.00 H new ATOM 0 HG SER A 6 -22.505 -12.010 -10.415 1.00 0.00 H new ATOM 59 N GLY A 7 -21.584 -12.690 -6.909 1.00 0.00 N ATOM 60 CA GLY A 7 -22.516 -12.217 -5.902 1.00 0.00 C ATOM 61 C GLY A 7 -22.389 -10.728 -5.649 1.00 0.00 C ATOM 62 O GLY A 7 -21.389 -10.266 -5.098 1.00 0.00 O ATOM 0 H GLY A 7 -20.653 -12.915 -6.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -23.534 -12.443 -6.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -22.345 -12.757 -4.971 1.00 0.00 H new ATOM 66 N THR A 8 -23.404 -9.971 -6.054 1.00 0.00 N ATOM 67 CA THR A 8 -23.401 -8.525 -5.871 1.00 0.00 C ATOM 68 C THR A 8 -23.295 -8.158 -4.395 1.00 0.00 C ATOM 69 O THR A 8 -24.080 -8.625 -3.571 1.00 0.00 O ATOM 70 CB THR A 8 -24.672 -7.882 -6.458 1.00 0.00 C ATOM 71 OG1 THR A 8 -24.598 -6.457 -6.341 1.00 0.00 O ATOM 72 CG2 THR A 8 -25.915 -8.391 -5.744 1.00 0.00 C ATOM 0 H THR A 8 -24.239 -10.336 -6.511 1.00 0.00 H new ATOM 0 HA THR A 8 -22.530 -8.141 -6.402 1.00 0.00 H new ATOM 0 HB THR A 8 -24.739 -8.157 -7.511 1.00 0.00 H new ATOM 0 HG1 THR A 8 -25.409 -6.055 -6.718 1.00 0.00 H new ATOM 0 HG21 THR A 8 -26.800 -7.923 -6.176 1.00 0.00 H new ATOM 0 HG22 THR A 8 -25.984 -9.473 -5.860 1.00 0.00 H new ATOM 0 HG23 THR A 8 -25.853 -8.142 -4.684 1.00 0.00 H new ATOM 80 N GLY A 9 -22.318 -7.317 -4.068 1.00 0.00 N ATOM 81 CA GLY A 9 -22.127 -6.901 -2.691 1.00 0.00 C ATOM 82 C GLY A 9 -20.941 -5.972 -2.525 1.00 0.00 C ATOM 83 O GLY A 9 -20.866 -4.930 -3.174 1.00 0.00 O ATOM 0 H GLY A 9 -21.656 -6.917 -4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -23.029 -6.401 -2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -21.985 -7.782 -2.065 1.00 0.00 H new ATOM 87 N GLU A 10 -20.013 -6.350 -1.651 1.00 0.00 N ATOM 88 CA GLU A 10 -18.826 -5.541 -1.400 1.00 0.00 C ATOM 89 C GLU A 10 -17.556 -6.328 -1.709 1.00 0.00 C ATOM 90 O GLU A 10 -17.374 -7.448 -1.231 1.00 0.00 O ATOM 91 CB GLU A 10 -18.804 -5.065 0.054 1.00 0.00 C ATOM 92 CG GLU A 10 -17.548 -4.294 0.423 1.00 0.00 C ATOM 93 CD GLU A 10 -17.785 -3.294 1.538 1.00 0.00 C ATOM 94 OE1 GLU A 10 -18.473 -3.650 2.518 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.282 -2.156 1.432 1.00 0.00 O ATOM 0 H GLU A 10 -20.060 -7.211 -1.105 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.863 -4.673 -2.058 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -19.674 -4.433 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -18.896 -5.929 0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -16.772 -4.996 0.728 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -17.176 -3.770 -0.457 1.00 0.00 H new ATOM 102 N LYS A 11 -16.679 -5.734 -2.511 1.00 0.00 N ATOM 103 CA LYS A 11 -15.425 -6.377 -2.884 1.00 0.00 C ATOM 104 C LYS A 11 -14.368 -6.179 -1.802 1.00 0.00 C ATOM 105 O LYS A 11 -14.151 -5.062 -1.332 1.00 0.00 O ATOM 106 CB LYS A 11 -14.918 -5.819 -4.216 1.00 0.00 C ATOM 107 CG LYS A 11 -14.345 -4.416 -4.108 1.00 0.00 C ATOM 108 CD LYS A 11 -14.386 -3.693 -5.444 1.00 0.00 C ATOM 109 CE LYS A 11 -13.152 -3.998 -6.280 1.00 0.00 C ATOM 110 NZ LYS A 11 -11.918 -3.425 -5.676 1.00 0.00 N ATOM 0 H LYS A 11 -16.814 -4.807 -2.915 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.612 -7.445 -2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.152 -6.486 -4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.738 -5.813 -4.934 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.909 -3.848 -3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.316 -4.469 -3.753 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.281 -3.989 -5.992 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.456 -2.618 -5.276 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.039 -5.077 -6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.285 -3.596 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.195 -3.302 -6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.137 -2.503 -5.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.558 -4.070 -4.944 1.00 0.00 H new ATOM 124 N ARG A 12 -13.715 -7.268 -1.412 1.00 0.00 N ATOM 125 CA ARG A 12 -12.681 -7.212 -0.386 1.00 0.00 C ATOM 126 C ARG A 12 -11.394 -6.611 -0.943 1.00 0.00 C ATOM 127 O ARG A 12 -10.707 -7.232 -1.754 1.00 0.00 O ATOM 128 CB ARG A 12 -12.405 -8.612 0.167 1.00 0.00 C ATOM 129 CG ARG A 12 -13.625 -9.273 0.788 1.00 0.00 C ATOM 130 CD ARG A 12 -13.230 -10.408 1.719 1.00 0.00 C ATOM 131 NE ARG A 12 -14.234 -10.644 2.752 1.00 0.00 N ATOM 132 CZ ARG A 12 -14.288 -9.965 3.893 1.00 0.00 C ATOM 133 NH1 ARG A 12 -13.400 -9.014 4.145 1.00 0.00 N ATOM 134 NH2 ARG A 12 -15.233 -10.238 4.784 1.00 0.00 N ATOM 0 H ARG A 12 -13.883 -8.200 -1.791 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.040 -6.574 0.421 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.030 -9.244 -0.638 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.616 -8.548 0.916 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -14.200 -8.531 1.341 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.273 -9.656 -0.000 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -13.086 -11.319 1.139 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -12.274 -10.175 2.189 1.00 0.00 H new ATOM 0 HE ARG A 12 -14.932 -11.370 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -12.673 -8.802 3.462 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -13.444 -8.494 5.022 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -15.918 -10.969 4.593 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -15.274 -9.717 5.660 1.00 0.00 H new ATOM 148 N TYR A 13 -11.074 -5.400 -0.501 1.00 0.00 N ATOM 149 CA TYR A 13 -9.871 -4.713 -0.957 1.00 0.00 C ATOM 150 C TYR A 13 -8.616 -5.425 -0.461 1.00 0.00 C ATOM 151 O TYR A 13 -8.194 -5.242 0.682 1.00 0.00 O ATOM 152 CB TYR A 13 -9.873 -3.262 -0.474 1.00 0.00 C ATOM 153 CG TYR A 13 -11.236 -2.610 -0.521 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.021 -2.677 -1.666 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.739 -1.927 0.580 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.267 -2.082 -1.713 1.00 0.00 C ATOM 157 CE2 TYR A 13 -12.985 -1.331 0.542 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.744 -1.410 -0.607 1.00 0.00 C ATOM 159 OH TYR A 13 -14.986 -0.817 -0.650 1.00 0.00 O ATOM 0 H TYR A 13 -11.631 -4.874 0.172 1.00 0.00 H new ATOM 0 HA TYR A 13 -9.867 -4.726 -2.047 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.498 -3.228 0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.181 -2.683 -1.086 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.651 -3.203 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.146 -1.861 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.864 -2.143 -2.611 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.363 -0.806 1.407 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.173 -0.386 0.210 1.00 0.00 H new ATOM 169 N LYS A 14 -8.022 -6.237 -1.328 1.00 0.00 N ATOM 170 CA LYS A 14 -6.814 -6.977 -0.981 1.00 0.00 C ATOM 171 C LYS A 14 -5.566 -6.180 -1.347 1.00 0.00 C ATOM 172 O LYS A 14 -5.399 -5.758 -2.492 1.00 0.00 O ATOM 173 CB LYS A 14 -6.797 -8.330 -1.696 1.00 0.00 C ATOM 174 CG LYS A 14 -5.649 -9.228 -1.269 1.00 0.00 C ATOM 175 CD LYS A 14 -5.363 -10.300 -2.308 1.00 0.00 C ATOM 176 CE LYS A 14 -3.925 -10.786 -2.226 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.704 -12.007 -3.050 1.00 0.00 N ATOM 0 H LYS A 14 -8.358 -6.400 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.815 -7.143 0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.739 -8.844 -1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.736 -8.163 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.754 -8.626 -1.111 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.889 -9.699 -0.316 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.041 -11.141 -2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.558 -9.904 -3.304 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.255 -9.995 -2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.672 -10.998 -1.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.712 -12.307 -2.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.325 -12.770 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.921 -11.798 -4.045 1.00 0.00 H new ATOM 191 N CYS A 15 -4.689 -5.980 -0.369 1.00 0.00 N ATOM 192 CA CYS A 15 -3.455 -5.236 -0.587 1.00 0.00 C ATOM 193 C CYS A 15 -2.520 -5.996 -1.523 1.00 0.00 C ATOM 194 O CYS A 15 -1.571 -6.641 -1.079 1.00 0.00 O ATOM 195 CB CYS A 15 -2.753 -4.968 0.746 1.00 0.00 C ATOM 196 SG CYS A 15 -1.518 -3.631 0.680 1.00 0.00 S ATOM 0 H CYS A 15 -4.811 -6.324 0.584 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.712 -4.284 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.504 -4.718 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.264 -5.884 1.077 1.00 0.00 H new ATOM 201 N ASN A 16 -2.795 -5.914 -2.821 1.00 0.00 N ATOM 202 CA ASN A 16 -1.979 -6.595 -3.820 1.00 0.00 C ATOM 203 C ASN A 16 -0.500 -6.527 -3.452 1.00 0.00 C ATOM 204 O ASN A 16 0.287 -7.388 -3.843 1.00 0.00 O ATOM 205 CB ASN A 16 -2.202 -5.973 -5.200 1.00 0.00 C ATOM 206 CG ASN A 16 -1.728 -4.534 -5.269 1.00 0.00 C ATOM 207 OD1 ASN A 16 -0.527 -4.264 -5.283 1.00 0.00 O ATOM 208 ND2 ASN A 16 -2.672 -3.602 -5.312 1.00 0.00 N ATOM 0 H ASN A 16 -3.576 -5.383 -3.205 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.280 -7.642 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.675 -6.562 -5.951 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.263 -6.016 -5.448 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.414 -2.616 -5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.656 -3.871 -5.298 1.00 0.00 H new ATOM 215 N GLU A 17 -0.130 -5.497 -2.696 1.00 0.00 N ATOM 216 CA GLU A 17 1.254 -5.317 -2.276 1.00 0.00 C ATOM 217 C GLU A 17 1.716 -6.485 -1.408 1.00 0.00 C ATOM 218 O GLU A 17 2.561 -7.282 -1.818 1.00 0.00 O ATOM 219 CB GLU A 17 1.411 -4.004 -1.507 1.00 0.00 C ATOM 220 CG GLU A 17 1.433 -2.775 -2.400 1.00 0.00 C ATOM 221 CD GLU A 17 0.144 -2.596 -3.179 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.906 -3.077 -2.705 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.186 -1.976 -4.262 1.00 0.00 O ATOM 0 H GLU A 17 -0.769 -4.776 -2.363 1.00 0.00 H new ATOM 0 HA GLU A 17 1.876 -5.283 -3.171 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.592 -3.910 -0.794 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.334 -4.039 -0.929 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.610 -1.890 -1.789 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.267 -2.852 -3.098 1.00 0.00 H new ATOM 230 N CYS A 18 1.155 -6.580 -0.207 1.00 0.00 N ATOM 231 CA CYS A 18 1.508 -7.648 0.720 1.00 0.00 C ATOM 232 C CYS A 18 0.545 -8.824 0.586 1.00 0.00 C ATOM 233 O CYS A 18 0.954 -9.984 0.630 1.00 0.00 O ATOM 234 CB CYS A 18 1.498 -7.127 2.159 1.00 0.00 C ATOM 235 SG CYS A 18 -0.019 -6.227 2.613 1.00 0.00 S ATOM 0 H CYS A 18 0.454 -5.930 0.147 1.00 0.00 H new ATOM 0 HA CYS A 18 2.512 -7.993 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.626 -7.969 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.355 -6.469 2.302 1.00 0.00 H new ATOM 240 N GLY A 19 -0.738 -8.516 0.424 1.00 0.00 N ATOM 241 CA GLY A 19 -1.740 -9.557 0.286 1.00 0.00 C ATOM 242 C GLY A 19 -2.714 -9.581 1.447 1.00 0.00 C ATOM 243 O GLY A 19 -3.346 -10.603 1.716 1.00 0.00 O ATOM 0 H GLY A 19 -1.102 -7.564 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.290 -9.407 -0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.245 -10.525 0.210 1.00 0.00 H new ATOM 247 N LYS A 20 -2.837 -8.453 2.138 1.00 0.00 N ATOM 248 CA LYS A 20 -3.741 -8.348 3.277 1.00 0.00 C ATOM 249 C LYS A 20 -5.124 -7.881 2.833 1.00 0.00 C ATOM 250 O LYS A 20 -5.365 -7.666 1.645 1.00 0.00 O ATOM 251 CB LYS A 20 -3.174 -7.378 4.316 1.00 0.00 C ATOM 252 CG LYS A 20 -2.240 -8.037 5.317 1.00 0.00 C ATOM 253 CD LYS A 20 -2.073 -7.187 6.566 1.00 0.00 C ATOM 254 CE LYS A 20 -3.137 -7.507 7.605 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.747 -7.033 8.962 1.00 0.00 N ATOM 0 H LYS A 20 -2.322 -7.598 1.929 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.837 -9.337 3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.638 -6.580 3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.999 -6.912 4.854 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.632 -9.016 5.592 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.267 -8.201 4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.084 -7.356 6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.129 -6.132 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.079 -7.042 7.315 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.307 -8.583 7.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.498 -7.270 9.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.861 -7.495 9.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.609 -6.002 8.943 1.00 0.00 H new ATOM 269 N VAL A 21 -6.028 -7.726 3.794 1.00 0.00 N ATOM 270 CA VAL A 21 -7.386 -7.283 3.502 1.00 0.00 C ATOM 271 C VAL A 21 -7.899 -6.336 4.582 1.00 0.00 C ATOM 272 O VAL A 21 -7.429 -6.361 5.719 1.00 0.00 O ATOM 273 CB VAL A 21 -8.352 -8.476 3.380 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.272 -9.088 1.990 1.00 0.00 C ATOM 275 CG2 VAL A 21 -8.050 -9.516 4.449 1.00 0.00 C ATOM 0 H VAL A 21 -5.845 -7.901 4.782 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.349 -6.757 2.548 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.369 -8.116 3.533 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.962 -9.930 1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.541 -8.338 1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.256 -9.436 1.803 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.742 -10.352 4.349 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.028 -9.874 4.329 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.164 -9.067 5.436 1.00 0.00 H new ATOM 285 N PHE A 22 -8.866 -5.501 4.217 1.00 0.00 N ATOM 286 CA PHE A 22 -9.444 -4.544 5.154 1.00 0.00 C ATOM 287 C PHE A 22 -10.952 -4.428 4.953 1.00 0.00 C ATOM 288 O PHE A 22 -11.476 -4.776 3.894 1.00 0.00 O ATOM 289 CB PHE A 22 -8.788 -3.172 4.985 1.00 0.00 C ATOM 290 CG PHE A 22 -7.287 -3.218 5.009 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.582 -3.809 3.972 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.581 -2.671 6.068 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.201 -3.853 3.992 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.199 -2.712 6.093 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.509 -3.303 5.053 1.00 0.00 C ATOM 0 H PHE A 22 -9.266 -5.467 3.279 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.257 -4.906 6.165 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.115 -2.736 4.041 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.136 -2.511 5.779 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.118 -4.240 3.139 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.116 -2.207 6.883 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.663 -4.317 3.178 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.660 -2.282 6.925 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.430 -3.335 5.069 1.00 0.00 H new ATOM 305 N SER A 23 -11.644 -3.937 5.976 1.00 0.00 N ATOM 306 CA SER A 23 -13.092 -3.779 5.914 1.00 0.00 C ATOM 307 C SER A 23 -13.477 -2.686 4.921 1.00 0.00 C ATOM 308 O SER A 23 -14.387 -2.861 4.111 1.00 0.00 O ATOM 309 CB SER A 23 -13.650 -3.444 7.299 1.00 0.00 C ATOM 310 OG SER A 23 -14.994 -3.004 7.214 1.00 0.00 O ATOM 0 H SER A 23 -11.225 -3.642 6.858 1.00 0.00 H new ATOM 0 HA SER A 23 -13.521 -4.722 5.575 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.592 -4.323 7.940 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.039 -2.670 7.763 1.00 0.00 H new ATOM 0 HG SER A 23 -15.328 -2.798 8.112 1.00 0.00 H new ATOM 316 N ARG A 24 -12.777 -1.559 4.990 1.00 0.00 N ATOM 317 CA ARG A 24 -13.045 -0.437 4.099 1.00 0.00 C ATOM 318 C ARG A 24 -11.783 -0.027 3.346 1.00 0.00 C ATOM 319 O ARG A 24 -10.672 -0.389 3.733 1.00 0.00 O ATOM 320 CB ARG A 24 -13.588 0.753 4.892 1.00 0.00 C ATOM 321 CG ARG A 24 -14.813 0.420 5.728 1.00 0.00 C ATOM 322 CD ARG A 24 -16.090 0.523 4.910 1.00 0.00 C ATOM 323 NE ARG A 24 -17.213 -0.147 5.562 1.00 0.00 N ATOM 324 CZ ARG A 24 -18.360 -0.421 4.951 1.00 0.00 C ATOM 325 NH1 ARG A 24 -18.536 -0.085 3.681 1.00 0.00 N ATOM 326 NH2 ARG A 24 -19.334 -1.034 5.611 1.00 0.00 N ATOM 0 H ARG A 24 -12.020 -1.399 5.654 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.794 -0.753 3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.803 1.131 5.547 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.839 1.556 4.199 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.717 -0.589 6.130 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.869 1.098 6.579 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.336 1.573 4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.927 0.083 3.926 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.110 -0.419 6.540 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.789 0.386 3.170 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.418 -0.297 3.215 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -19.202 -1.295 6.588 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -20.215 -1.244 5.141 1.00 0.00 H new ATOM 340 N ASN A 25 -11.962 0.730 2.268 1.00 0.00 N ATOM 341 CA ASN A 25 -10.838 1.189 1.460 1.00 0.00 C ATOM 342 C ASN A 25 -10.073 2.300 2.173 1.00 0.00 C ATOM 343 O ASN A 25 -8.846 2.365 2.105 1.00 0.00 O ATOM 344 CB ASN A 25 -11.330 1.685 0.099 1.00 0.00 C ATOM 345 CG ASN A 25 -10.246 2.405 -0.680 1.00 0.00 C ATOM 346 OD1 ASN A 25 -9.877 3.533 -0.352 1.00 0.00 O ATOM 347 ND2 ASN A 25 -9.732 1.755 -1.717 1.00 0.00 N ATOM 0 H ASN A 25 -12.875 1.039 1.934 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.163 0.346 1.310 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -11.691 0.838 -0.484 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.176 2.356 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.000 2.189 -2.279 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.069 0.821 -1.952 1.00 0.00 H new ATOM 354 N SER A 26 -10.807 3.171 2.857 1.00 0.00 N ATOM 355 CA SER A 26 -10.199 4.282 3.580 1.00 0.00 C ATOM 356 C SER A 26 -9.202 3.774 4.618 1.00 0.00 C ATOM 357 O SER A 26 -8.342 4.519 5.084 1.00 0.00 O ATOM 358 CB SER A 26 -11.277 5.126 4.262 1.00 0.00 C ATOM 359 OG SER A 26 -11.905 5.996 3.337 1.00 0.00 O ATOM 0 H SER A 26 -11.824 3.129 2.926 1.00 0.00 H new ATOM 0 HA SER A 26 -9.664 4.902 2.860 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.022 4.472 4.715 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.831 5.708 5.069 1.00 0.00 H new ATOM 0 HG SER A 26 -12.591 6.523 3.797 1.00 0.00 H new ATOM 365 N GLN A 27 -9.327 2.499 4.974 1.00 0.00 N ATOM 366 CA GLN A 27 -8.439 1.891 5.957 1.00 0.00 C ATOM 367 C GLN A 27 -7.294 1.152 5.273 1.00 0.00 C ATOM 368 O GLN A 27 -6.225 0.965 5.855 1.00 0.00 O ATOM 369 CB GLN A 27 -9.219 0.928 6.854 1.00 0.00 C ATOM 370 CG GLN A 27 -10.105 1.628 7.872 1.00 0.00 C ATOM 371 CD GLN A 27 -10.806 0.656 8.801 1.00 0.00 C ATOM 372 OE1 GLN A 27 -10.162 -0.103 9.525 1.00 0.00 O ATOM 373 NE2 GLN A 27 -12.134 0.675 8.785 1.00 0.00 N ATOM 0 H GLN A 27 -10.034 1.868 4.596 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.018 2.688 6.570 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.837 0.283 6.230 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.515 0.283 7.380 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.500 2.317 8.462 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.851 2.227 7.349 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.627 1.321 8.169 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.660 0.044 9.389 1.00 0.00 H new ATOM 382 N LEU A 28 -7.524 0.733 4.033 1.00 0.00 N ATOM 383 CA LEU A 28 -6.511 0.014 3.268 1.00 0.00 C ATOM 384 C LEU A 28 -5.545 0.984 2.596 1.00 0.00 C ATOM 385 O LEU A 28 -4.329 0.804 2.654 1.00 0.00 O ATOM 386 CB LEU A 28 -7.175 -0.874 2.214 1.00 0.00 C ATOM 387 CG LEU A 28 -6.312 -1.244 1.008 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.297 -2.311 1.385 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.183 -1.718 -0.146 1.00 0.00 C ATOM 0 H LEU A 28 -8.403 0.879 3.536 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.946 -0.612 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.502 -1.795 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.070 -0.368 1.853 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.771 -0.354 0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.692 -2.562 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.652 -1.935 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.819 -3.203 1.733 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.552 -1.977 -0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.752 -2.595 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.870 -0.922 -0.434 1.00 0.00 H new ATOM 401 N SER A 29 -6.095 2.014 1.961 1.00 0.00 N ATOM 402 CA SER A 29 -5.281 3.013 1.277 1.00 0.00 C ATOM 403 C SER A 29 -4.179 3.536 2.193 1.00 0.00 C ATOM 404 O SER A 29 -3.021 3.638 1.791 1.00 0.00 O ATOM 405 CB SER A 29 -6.156 4.173 0.799 1.00 0.00 C ATOM 406 OG SER A 29 -5.376 5.172 0.165 1.00 0.00 O ATOM 0 H SER A 29 -7.100 2.179 1.906 1.00 0.00 H new ATOM 0 HA SER A 29 -4.816 2.538 0.413 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.911 3.802 0.106 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.687 4.605 1.647 1.00 0.00 H new ATOM 0 HG SER A 29 -5.958 5.902 -0.133 1.00 0.00 H new ATOM 412 N GLN A 30 -4.550 3.866 3.426 1.00 0.00 N ATOM 413 CA GLN A 30 -3.593 4.380 4.399 1.00 0.00 C ATOM 414 C GLN A 30 -2.536 3.331 4.729 1.00 0.00 C ATOM 415 O GLN A 30 -1.488 3.647 5.293 1.00 0.00 O ATOM 416 CB GLN A 30 -4.316 4.812 5.677 1.00 0.00 C ATOM 417 CG GLN A 30 -4.953 3.659 6.435 1.00 0.00 C ATOM 418 CD GLN A 30 -5.157 3.969 7.905 1.00 0.00 C ATOM 419 OE1 GLN A 30 -4.211 3.949 8.692 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.397 4.258 8.282 1.00 0.00 N ATOM 0 H GLN A 30 -5.505 3.787 3.775 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.096 5.245 3.961 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.607 5.319 6.332 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.088 5.538 5.420 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.914 3.418 5.982 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.324 2.774 6.338 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.151 4.263 7.595 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.596 4.475 9.259 1.00 0.00 H new ATOM 429 N HIS A 31 -2.818 2.081 4.373 1.00 0.00 N ATOM 430 CA HIS A 31 -1.890 0.986 4.631 1.00 0.00 C ATOM 431 C HIS A 31 -1.000 0.731 3.419 1.00 0.00 C ATOM 432 O HIS A 31 0.223 0.668 3.539 1.00 0.00 O ATOM 433 CB HIS A 31 -2.658 -0.286 4.991 1.00 0.00 C ATOM 434 CG HIS A 31 -1.867 -1.542 4.788 1.00 0.00 C ATOM 435 ND1 HIS A 31 -1.075 -2.100 5.769 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.750 -2.349 3.708 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.504 -3.195 5.301 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.897 -3.369 4.052 1.00 0.00 N ATOM 0 H HIS A 31 -3.681 1.802 3.906 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.256 1.269 5.471 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.971 -0.228 6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.565 -0.336 4.388 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.950 -1.726 6.709 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.237 -2.216 2.753 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.170 -3.839 5.847 1.00 0.00 H new ATOM 446 N GLN A 32 -1.623 0.584 2.254 1.00 0.00 N ATOM 447 CA GLN A 32 -0.886 0.334 1.021 1.00 0.00 C ATOM 448 C GLN A 32 0.279 1.308 0.876 1.00 0.00 C ATOM 449 O GLN A 32 1.336 0.955 0.352 1.00 0.00 O ATOM 450 CB GLN A 32 -1.817 0.451 -0.187 1.00 0.00 C ATOM 451 CG GLN A 32 -3.062 -0.415 -0.082 1.00 0.00 C ATOM 452 CD GLN A 32 -3.970 -0.282 -1.288 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.199 0.820 -1.788 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.493 -1.406 -1.764 1.00 0.00 N ATOM 0 H GLN A 32 -2.635 0.634 2.138 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.486 -0.679 1.066 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.118 1.492 -0.304 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.267 0.175 -1.087 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.766 -1.458 0.031 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.615 -0.141 0.816 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.277 -2.298 -1.319 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.111 -1.378 -2.575 1.00 0.00 H new ATOM 463 N LYS A 33 0.079 2.535 1.343 1.00 0.00 N ATOM 464 CA LYS A 33 1.112 3.561 1.267 1.00 0.00 C ATOM 465 C LYS A 33 2.446 3.029 1.781 1.00 0.00 C ATOM 466 O LYS A 33 3.510 3.441 1.317 1.00 0.00 O ATOM 467 CB LYS A 33 0.697 4.793 2.075 1.00 0.00 C ATOM 468 CG LYS A 33 0.625 4.543 3.571 1.00 0.00 C ATOM 469 CD LYS A 33 -0.023 5.708 4.300 1.00 0.00 C ATOM 470 CE LYS A 33 0.862 6.945 4.273 1.00 0.00 C ATOM 471 NZ LYS A 33 2.084 6.770 5.107 1.00 0.00 N ATOM 0 H LYS A 33 -0.790 2.844 1.779 1.00 0.00 H new ATOM 0 HA LYS A 33 1.232 3.843 0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.406 5.598 1.883 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.277 5.136 1.725 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.057 3.632 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.629 4.381 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.984 5.937 3.840 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.224 5.425 5.333 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.152 7.162 3.245 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.296 7.804 4.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.546 7.692 5.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.819 6.375 6.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.741 6.121 4.628 1.00 0.00 H new ATOM 485 N ILE A 34 2.382 2.112 2.741 1.00 0.00 N ATOM 486 CA ILE A 34 3.585 1.523 3.315 1.00 0.00 C ATOM 487 C ILE A 34 4.501 0.973 2.227 1.00 0.00 C ATOM 488 O ILE A 34 5.724 0.966 2.374 1.00 0.00 O ATOM 489 CB ILE A 34 3.242 0.391 4.301 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.788 -0.857 3.541 1.00 0.00 C ATOM 491 CG2 ILE A 34 2.165 0.845 5.275 1.00 0.00 C ATOM 492 CD1 ILE A 34 2.463 -2.028 4.442 1.00 0.00 C ATOM 0 H ILE A 34 1.510 1.761 3.137 1.00 0.00 H new ATOM 0 HA ILE A 34 4.100 2.319 3.853 1.00 0.00 H new ATOM 0 HB ILE A 34 4.138 0.141 4.870 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.908 -0.611 2.947 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.571 -1.152 2.843 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.933 0.034 5.965 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.522 1.708 5.836 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.266 1.118 4.722 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.148 -2.877 3.836 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.348 -2.301 5.017 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.658 -1.751 5.123 1.00 0.00 H new ATOM 504 N HIS A 35 3.902 0.514 1.133 1.00 0.00 N ATOM 505 CA HIS A 35 4.664 -0.036 0.017 1.00 0.00 C ATOM 506 C HIS A 35 5.007 1.053 -0.996 1.00 0.00 C ATOM 507 O HIS A 35 5.317 0.765 -2.152 1.00 0.00 O ATOM 508 CB HIS A 35 3.876 -1.154 -0.666 1.00 0.00 C ATOM 509 CG HIS A 35 3.126 -2.029 0.292 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.744 -2.950 1.111 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.802 -2.118 0.559 1.00 0.00 C ATOM 512 CE1 HIS A 35 2.832 -3.569 1.840 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.646 -3.083 1.524 1.00 0.00 N ATOM 0 H HIS A 35 2.891 0.512 0.995 1.00 0.00 H new ATOM 0 HA HIS A 35 5.593 -0.447 0.412 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.171 -0.713 -1.371 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.563 -1.770 -1.246 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.748 -3.126 1.148 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.015 -1.538 0.099 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.024 -4.341 2.570 1.00 0.00 H new ATOM 521 N THR A 36 4.949 2.305 -0.554 1.00 0.00 N ATOM 522 CA THR A 36 5.251 3.436 -1.421 1.00 0.00 C ATOM 523 C THR A 36 6.255 4.378 -0.767 1.00 0.00 C ATOM 524 O THR A 36 6.091 4.772 0.387 1.00 0.00 O ATOM 525 CB THR A 36 3.978 4.228 -1.776 1.00 0.00 C ATOM 526 OG1 THR A 36 3.591 5.054 -0.672 1.00 0.00 O ATOM 527 CG2 THR A 36 2.838 3.287 -2.136 1.00 0.00 C ATOM 0 H THR A 36 4.695 2.561 0.400 1.00 0.00 H new ATOM 0 HA THR A 36 5.682 3.027 -2.335 1.00 0.00 H new ATOM 0 HB THR A 36 4.196 4.856 -2.640 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.318 4.488 0.080 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.950 3.869 -2.383 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.125 2.680 -2.995 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.622 2.637 -1.288 1.00 0.00 H new ATOM 535 N GLY A 37 7.296 4.738 -1.512 1.00 0.00 N ATOM 536 CA GLY A 37 8.311 5.631 -0.987 1.00 0.00 C ATOM 537 C GLY A 37 9.671 4.969 -0.886 1.00 0.00 C ATOM 538 O GLY A 37 10.696 5.598 -1.148 1.00 0.00 O ATOM 0 H GLY A 37 7.454 4.426 -2.470 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.385 6.509 -1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.007 5.981 -0.001 1.00 0.00 H new ATOM 542 N GLU A 38 9.680 3.696 -0.504 1.00 0.00 N ATOM 543 CA GLU A 38 10.925 2.949 -0.366 1.00 0.00 C ATOM 544 C GLU A 38 10.648 1.470 -0.115 1.00 0.00 C ATOM 545 O GLU A 38 10.100 1.096 0.922 1.00 0.00 O ATOM 546 CB GLU A 38 11.766 3.523 0.776 1.00 0.00 C ATOM 547 CG GLU A 38 13.183 2.975 0.824 1.00 0.00 C ATOM 548 CD GLU A 38 14.047 3.680 1.850 1.00 0.00 C ATOM 549 OE1 GLU A 38 13.719 3.606 3.053 1.00 0.00 O ATOM 550 OE2 GLU A 38 15.051 4.307 1.452 1.00 0.00 O ATOM 0 H GLU A 38 8.840 3.161 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 38 11.480 3.043 -1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.808 4.608 0.675 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.271 3.310 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.149 1.910 1.054 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.640 3.074 -0.160 1.00 0.00 H new ATOM 557 N LYS A 39 11.029 0.631 -1.073 1.00 0.00 N ATOM 558 CA LYS A 39 10.823 -0.807 -0.958 1.00 0.00 C ATOM 559 C LYS A 39 12.151 -1.554 -1.023 1.00 0.00 C ATOM 560 O LYS A 39 12.551 -2.068 -2.068 1.00 0.00 O ATOM 561 CB LYS A 39 9.893 -1.301 -2.069 1.00 0.00 C ATOM 562 CG LYS A 39 10.215 -0.720 -3.435 1.00 0.00 C ATOM 563 CD LYS A 39 9.713 -1.616 -4.554 1.00 0.00 C ATOM 564 CE LYS A 39 10.240 -1.165 -5.908 1.00 0.00 C ATOM 565 NZ LYS A 39 9.387 -0.103 -6.510 1.00 0.00 N ATOM 0 H LYS A 39 11.483 0.924 -1.938 1.00 0.00 H new ATOM 0 HA LYS A 39 10.361 -1.006 0.009 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.951 -2.388 -2.123 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.865 -1.049 -1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.762 0.267 -3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.293 -0.587 -3.530 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.023 -2.644 -4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.623 -1.609 -4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.258 -0.793 -5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.286 -2.020 -6.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.780 0.177 -7.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.421 -0.466 -6.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.363 0.723 -5.878 1.00 0.00 H new ATOM 579 N PRO A 40 12.852 -1.618 0.119 1.00 0.00 N ATOM 580 CA PRO A 40 14.145 -2.302 0.217 1.00 0.00 C ATOM 581 C PRO A 40 14.010 -3.817 0.099 1.00 0.00 C ATOM 582 O PRO A 40 15.004 -4.529 -0.037 1.00 0.00 O ATOM 583 CB PRO A 40 14.645 -1.916 1.611 1.00 0.00 C ATOM 584 CG PRO A 40 13.410 -1.614 2.387 1.00 0.00 C ATOM 585 CD PRO A 40 12.436 -1.029 1.402 1.00 0.00 C ATOM 0 HA PRO A 40 14.821 -2.014 -0.588 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.211 -2.728 2.068 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.307 -1.051 1.569 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.007 -2.517 2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.618 -0.912 3.194 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.408 -1.292 1.650 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.491 0.059 1.381 1.00 0.00 H new ATOM 593 N SER A 41 12.773 -4.302 0.154 1.00 0.00 N ATOM 594 CA SER A 41 12.509 -5.733 0.057 1.00 0.00 C ATOM 595 C SER A 41 12.189 -6.130 -1.381 1.00 0.00 C ATOM 596 O SER A 41 12.764 -7.076 -1.917 1.00 0.00 O ATOM 597 CB SER A 41 11.349 -6.122 0.975 1.00 0.00 C ATOM 598 OG SER A 41 10.180 -5.385 0.660 1.00 0.00 O ATOM 0 H SER A 41 11.939 -3.725 0.265 1.00 0.00 H new ATOM 0 HA SER A 41 13.407 -6.265 0.372 1.00 0.00 H new ATOM 0 HB2 SER A 41 11.147 -7.189 0.879 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.627 -5.943 2.014 1.00 0.00 H new ATOM 0 HG SER A 41 9.453 -5.653 1.260 1.00 0.00 H new ATOM 604 N GLY A 42 11.267 -5.399 -1.999 1.00 0.00 N ATOM 605 CA GLY A 42 10.886 -5.690 -3.369 1.00 0.00 C ATOM 606 C GLY A 42 9.839 -6.782 -3.460 1.00 0.00 C ATOM 607 O GLY A 42 10.108 -7.893 -3.919 1.00 0.00 O ATOM 0 H GLY A 42 10.777 -4.611 -1.576 1.00 0.00 H new ATOM 0 HA2 GLY A 42 10.502 -4.783 -3.837 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.769 -5.990 -3.933 1.00 0.00 H new ATOM 611 N PRO A 43 8.613 -6.471 -3.014 1.00 0.00 N ATOM 612 CA PRO A 43 7.498 -7.422 -3.036 1.00 0.00 C ATOM 613 C PRO A 43 7.015 -7.716 -4.452 1.00 0.00 C ATOM 614 O PRO A 43 6.301 -8.692 -4.685 1.00 0.00 O ATOM 615 CB PRO A 43 6.406 -6.706 -2.237 1.00 0.00 C ATOM 616 CG PRO A 43 6.722 -5.257 -2.376 1.00 0.00 C ATOM 617 CD PRO A 43 8.221 -5.166 -2.455 1.00 0.00 C ATOM 0 HA PRO A 43 7.781 -8.391 -2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.415 -6.934 -2.629 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.414 -7.014 -1.192 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.258 -4.840 -3.270 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.341 -4.691 -1.526 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.540 -4.343 -3.094 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.666 -4.999 -1.474 1.00 0.00 H new ATOM 625 N SER A 44 7.408 -6.866 -5.396 1.00 0.00 N ATOM 626 CA SER A 44 7.012 -7.034 -6.789 1.00 0.00 C ATOM 627 C SER A 44 7.404 -8.416 -7.303 1.00 0.00 C ATOM 628 O SER A 44 8.417 -8.980 -6.889 1.00 0.00 O ATOM 629 CB SER A 44 7.657 -5.953 -7.658 1.00 0.00 C ATOM 630 OG SER A 44 9.064 -6.114 -7.714 1.00 0.00 O ATOM 0 H SER A 44 8.000 -6.054 -5.221 1.00 0.00 H new ATOM 0 HA SER A 44 5.928 -6.938 -6.847 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.243 -5.997 -8.665 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.416 -4.968 -7.257 1.00 0.00 H new ATOM 0 HG SER A 44 9.451 -5.412 -8.277 1.00 0.00 H new ATOM 636 N SER A 45 6.594 -8.956 -8.208 1.00 0.00 N ATOM 637 CA SER A 45 6.853 -10.274 -8.776 1.00 0.00 C ATOM 638 C SER A 45 6.269 -10.384 -10.181 1.00 0.00 C ATOM 639 O SER A 45 5.185 -9.871 -10.457 1.00 0.00 O ATOM 640 CB SER A 45 6.264 -11.364 -7.880 1.00 0.00 C ATOM 641 OG SER A 45 4.848 -11.314 -7.879 1.00 0.00 O ATOM 0 H SER A 45 5.753 -8.501 -8.564 1.00 0.00 H new ATOM 0 HA SER A 45 7.933 -10.410 -8.838 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.596 -12.343 -8.227 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.636 -11.243 -6.863 1.00 0.00 H new ATOM 0 HG SER A 45 4.496 -12.022 -7.300 1.00 0.00 H new ATOM 647 N GLY A 46 6.996 -11.057 -11.067 1.00 0.00 N ATOM 648 CA GLY A 46 6.535 -11.223 -12.433 1.00 0.00 C ATOM 649 C GLY A 46 6.656 -12.654 -12.916 1.00 0.00 C ATOM 650 O GLY A 46 6.278 -12.937 -14.052 1.00 0.00 O ATOM 0 H GLY A 46 7.897 -11.491 -10.863 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.494 -10.906 -12.503 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.112 -10.571 -13.089 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.092 -3.935 2.346 1.00 0.00 ZN