USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 301 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 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= -0.0397 USER MOD Single : A 3 SER OG : rot 180:sc= -0.183 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc=-0.00255 X(o=-0.0025,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 0.0164 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00103 USER MOD Single : A 21 SER OG : rot -94:sc= 0.0744 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -5.55! C(o=-6.1!,f=-5.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.191 K(o=-0.19,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc=-0.00498 K(o=-0.005,f=-1.4) USER MOD Single : A 34 THR OG1 : rot -36:sc= 1.04 USER MOD Single : A 37 ASN : amide:sc= -0.37 K(o=-0.37,f=-6.9!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 25.175 -13.084 -4.192 1.00 0.00 N ATOM 2 CA GLY A 1 23.863 -13.622 -4.502 1.00 0.00 C ATOM 3 C GLY A 1 23.180 -14.219 -3.287 1.00 0.00 C ATOM 4 O GLY A 1 23.128 -15.439 -3.133 1.00 0.00 O ATOM 0 H1 GLY A 1 25.600 -12.688 -5.054 1.00 0.00 H new ATOM 0 H2 GLY A 1 25.083 -12.335 -3.476 1.00 0.00 H new ATOM 0 H3 GLY A 1 25.783 -13.843 -3.823 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.237 -12.831 -4.915 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.960 -14.386 -5.273 1.00 0.00 H new ATOM 8 N SER A 2 22.656 -13.357 -2.422 1.00 0.00 N ATOM 9 CA SER A 2 21.978 -13.806 -1.211 1.00 0.00 C ATOM 10 C SER A 2 20.463 -13.763 -1.390 1.00 0.00 C ATOM 11 O SER A 2 19.760 -14.716 -1.056 1.00 0.00 O ATOM 12 CB SER A 2 22.387 -12.938 -0.020 1.00 0.00 C ATOM 13 OG SER A 2 22.063 -11.577 -0.245 1.00 0.00 O ATOM 0 H SER A 2 22.688 -12.344 -2.537 1.00 0.00 H new ATOM 0 HA SER A 2 22.275 -14.837 -1.018 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.884 -13.291 0.880 1.00 0.00 H new ATOM 0 HB3 SER A 2 23.459 -13.036 0.154 1.00 0.00 H new ATOM 0 HG SER A 2 22.333 -11.044 0.532 1.00 0.00 H new ATOM 19 N SER A 3 19.967 -12.649 -1.919 1.00 0.00 N ATOM 20 CA SER A 3 18.536 -12.478 -2.139 1.00 0.00 C ATOM 21 C SER A 3 18.274 -11.461 -3.246 1.00 0.00 C ATOM 22 O SER A 3 19.123 -10.623 -3.548 1.00 0.00 O ATOM 23 CB SER A 3 17.850 -12.031 -0.847 1.00 0.00 C ATOM 24 OG SER A 3 18.075 -12.961 0.198 1.00 0.00 O ATOM 0 H SER A 3 20.535 -11.851 -2.203 1.00 0.00 H new ATOM 0 HA SER A 3 18.123 -13.439 -2.447 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.225 -11.051 -0.553 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.779 -11.924 -1.018 1.00 0.00 H new ATOM 0 HG SER A 3 17.628 -12.652 1.013 1.00 0.00 H new ATOM 30 N GLY A 4 17.091 -11.542 -3.847 1.00 0.00 N ATOM 31 CA GLY A 4 16.737 -10.624 -4.914 1.00 0.00 C ATOM 32 C GLY A 4 16.063 -11.321 -6.079 1.00 0.00 C ATOM 33 O GLY A 4 16.589 -11.333 -7.192 1.00 0.00 O ATOM 0 H GLY A 4 16.372 -12.227 -3.614 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.072 -9.854 -4.521 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.636 -10.119 -5.268 1.00 0.00 H new ATOM 37 N SER A 5 14.897 -11.905 -5.823 1.00 0.00 N ATOM 38 CA SER A 5 14.153 -12.612 -6.859 1.00 0.00 C ATOM 39 C SER A 5 12.652 -12.391 -6.697 1.00 0.00 C ATOM 40 O SER A 5 12.157 -12.211 -5.585 1.00 0.00 O ATOM 41 CB SER A 5 14.468 -14.109 -6.810 1.00 0.00 C ATOM 42 OG SER A 5 13.946 -14.777 -7.946 1.00 0.00 O ATOM 0 H SER A 5 14.447 -11.903 -4.908 1.00 0.00 H new ATOM 0 HA SER A 5 14.458 -12.215 -7.827 1.00 0.00 H new ATOM 0 HB2 SER A 5 15.547 -14.255 -6.762 1.00 0.00 H new ATOM 0 HB3 SER A 5 14.047 -14.543 -5.903 1.00 0.00 H new ATOM 0 HG SER A 5 14.162 -15.731 -7.892 1.00 0.00 H new ATOM 48 N SER A 6 11.934 -12.407 -7.815 1.00 0.00 N ATOM 49 CA SER A 6 10.490 -12.205 -7.799 1.00 0.00 C ATOM 50 C SER A 6 9.754 -13.533 -7.944 1.00 0.00 C ATOM 51 O SER A 6 10.224 -14.446 -8.621 1.00 0.00 O ATOM 52 CB SER A 6 10.074 -11.253 -8.923 1.00 0.00 C ATOM 53 OG SER A 6 8.690 -10.958 -8.856 1.00 0.00 O ATOM 0 H SER A 6 12.329 -12.558 -8.743 1.00 0.00 H new ATOM 0 HA SER A 6 10.221 -11.763 -6.840 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.649 -10.330 -8.853 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.307 -11.702 -9.889 1.00 0.00 H new ATOM 0 HG SER A 6 8.450 -10.347 -9.584 1.00 0.00 H new ATOM 59 N GLY A 7 8.594 -13.633 -7.301 1.00 0.00 N ATOM 60 CA GLY A 7 7.810 -14.852 -7.370 1.00 0.00 C ATOM 61 C GLY A 7 6.343 -14.584 -7.641 1.00 0.00 C ATOM 62 O GLY A 7 5.873 -14.751 -8.766 1.00 0.00 O ATOM 0 H GLY A 7 8.184 -12.891 -6.734 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.210 -15.493 -8.155 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.909 -15.398 -6.432 1.00 0.00 H new ATOM 66 N GLU A 8 5.618 -14.169 -6.607 1.00 0.00 N ATOM 67 CA GLU A 8 4.195 -13.881 -6.739 1.00 0.00 C ATOM 68 C GLU A 8 3.932 -12.381 -6.633 1.00 0.00 C ATOM 69 O GLU A 8 4.300 -11.742 -5.648 1.00 0.00 O ATOM 70 CB GLU A 8 3.398 -14.626 -5.666 1.00 0.00 C ATOM 71 CG GLU A 8 2.944 -16.011 -6.097 1.00 0.00 C ATOM 72 CD GLU A 8 1.784 -16.528 -5.269 1.00 0.00 C ATOM 73 OE1 GLU A 8 2.038 -17.177 -4.233 1.00 0.00 O ATOM 74 OE2 GLU A 8 0.623 -16.284 -5.657 1.00 0.00 O ATOM 0 H GLU A 8 5.993 -14.025 -5.669 1.00 0.00 H new ATOM 0 HA GLU A 8 3.872 -14.222 -7.723 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.010 -14.716 -4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.523 -14.033 -5.398 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.652 -15.983 -7.147 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.781 -16.705 -6.017 1.00 0.00 H new ATOM 81 N LYS A 9 3.292 -11.825 -7.657 1.00 0.00 N ATOM 82 CA LYS A 9 2.978 -10.401 -7.681 1.00 0.00 C ATOM 83 C LYS A 9 1.805 -10.087 -6.759 1.00 0.00 C ATOM 84 O LYS A 9 0.881 -10.890 -6.617 1.00 0.00 O ATOM 85 CB LYS A 9 2.653 -9.954 -9.108 1.00 0.00 C ATOM 86 CG LYS A 9 2.325 -8.476 -9.222 1.00 0.00 C ATOM 87 CD LYS A 9 3.583 -7.623 -9.215 1.00 0.00 C ATOM 88 CE LYS A 9 4.328 -7.718 -10.538 1.00 0.00 C ATOM 89 NZ LYS A 9 5.100 -6.478 -10.829 1.00 0.00 N ATOM 0 H LYS A 9 2.981 -12.339 -8.481 1.00 0.00 H new ATOM 0 HA LYS A 9 3.852 -9.855 -7.326 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.502 -10.180 -9.753 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.808 -10.535 -9.478 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.767 -8.296 -10.141 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.680 -8.181 -8.395 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.318 -6.584 -9.019 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.237 -7.944 -8.404 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.006 -8.571 -10.513 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.617 -7.901 -11.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.594 -6.582 -11.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.450 -5.668 -10.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.796 -6.317 -10.074 1.00 0.00 H new ATOM 103 N LEU A 10 1.846 -8.915 -6.135 1.00 0.00 N ATOM 104 CA LEU A 10 0.784 -8.494 -5.227 1.00 0.00 C ATOM 105 C LEU A 10 0.635 -6.976 -5.231 1.00 0.00 C ATOM 106 O LEU A 10 1.605 -6.247 -5.441 1.00 0.00 O ATOM 107 CB LEU A 10 1.075 -8.986 -3.808 1.00 0.00 C ATOM 108 CG LEU A 10 0.651 -10.422 -3.495 1.00 0.00 C ATOM 109 CD1 LEU A 10 1.263 -10.885 -2.183 1.00 0.00 C ATOM 110 CD2 LEU A 10 -0.866 -10.531 -3.446 1.00 0.00 C ATOM 0 H LEU A 10 2.603 -8.239 -6.241 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.152 -8.933 -5.572 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.146 -8.897 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.576 -8.320 -3.104 1.00 0.00 H new ATOM 0 HG LEU A 10 1.017 -11.070 -4.291 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.950 -11.909 -1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.350 -10.845 -2.254 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.928 -10.234 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.150 -11.559 -3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.253 -9.871 -2.670 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.283 -10.241 -4.411 1.00 0.00 H new ATOM 122 N HIS A 11 -0.586 -6.506 -4.994 1.00 0.00 N ATOM 123 CA HIS A 11 -0.861 -5.074 -4.967 1.00 0.00 C ATOM 124 C HIS A 11 -0.043 -4.384 -3.880 1.00 0.00 C ATOM 125 O HIS A 11 0.039 -4.867 -2.752 1.00 0.00 O ATOM 126 CB HIS A 11 -2.352 -4.825 -4.736 1.00 0.00 C ATOM 127 CG HIS A 11 -3.201 -5.115 -5.935 1.00 0.00 C ATOM 128 ND1 HIS A 11 -3.614 -4.140 -6.819 1.00 0.00 N ATOM 129 CD2 HIS A 11 -3.714 -6.280 -6.396 1.00 0.00 C ATOM 130 CE1 HIS A 11 -4.345 -4.692 -7.770 1.00 0.00 C ATOM 131 NE2 HIS A 11 -4.421 -5.990 -7.537 1.00 0.00 N ATOM 0 H HIS A 11 -1.400 -7.095 -4.818 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.575 -4.655 -5.932 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.690 -5.442 -3.904 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.497 -3.786 -4.441 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.590 -7.256 -5.950 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -4.803 -4.171 -8.598 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.923 -6.667 -8.111 1.00 0.00 H new ATOM 139 N GLU A 12 0.561 -3.252 -4.230 1.00 0.00 N ATOM 140 CA GLU A 12 1.374 -2.497 -3.284 1.00 0.00 C ATOM 141 C GLU A 12 1.151 -0.997 -3.451 1.00 0.00 C ATOM 142 O GLU A 12 0.554 -0.552 -4.432 1.00 0.00 O ATOM 143 CB GLU A 12 2.855 -2.828 -3.473 1.00 0.00 C ATOM 144 CG GLU A 12 3.467 -2.196 -4.711 1.00 0.00 C ATOM 145 CD GLU A 12 4.827 -2.774 -5.051 1.00 0.00 C ATOM 146 OE1 GLU A 12 4.969 -4.015 -5.022 1.00 0.00 O ATOM 147 OE2 GLU A 12 5.750 -1.986 -5.346 1.00 0.00 O ATOM 0 H GLU A 12 0.503 -2.838 -5.161 1.00 0.00 H new ATOM 0 HA GLU A 12 1.072 -2.781 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.408 -2.495 -2.595 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.972 -3.910 -3.532 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.794 -2.338 -5.557 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.562 -1.121 -4.556 1.00 0.00 H new ATOM 154 N CYS A 13 1.635 -0.221 -2.486 1.00 0.00 N ATOM 155 CA CYS A 13 1.489 1.229 -2.525 1.00 0.00 C ATOM 156 C CYS A 13 2.401 1.839 -3.584 1.00 0.00 C ATOM 157 O CYS A 13 3.210 1.143 -4.198 1.00 0.00 O ATOM 158 CB CYS A 13 1.807 1.830 -1.154 1.00 0.00 C ATOM 159 SG CYS A 13 1.005 3.436 -0.843 1.00 0.00 S ATOM 0 H CYS A 13 2.132 -0.573 -1.668 1.00 0.00 H new ATOM 0 HA CYS A 13 0.456 1.459 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.499 1.126 -0.380 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.886 1.951 -1.064 1.00 0.00 H new ATOM 164 N SER A 14 2.265 3.145 -3.793 1.00 0.00 N ATOM 165 CA SER A 14 3.074 3.850 -4.781 1.00 0.00 C ATOM 166 C SER A 14 4.039 4.817 -4.102 1.00 0.00 C ATOM 167 O SER A 14 5.104 5.124 -4.637 1.00 0.00 O ATOM 168 CB SER A 14 2.176 4.609 -5.759 1.00 0.00 C ATOM 169 OG SER A 14 2.944 5.408 -6.642 1.00 0.00 O ATOM 0 H SER A 14 1.602 3.736 -3.291 1.00 0.00 H new ATOM 0 HA SER A 14 3.656 3.111 -5.333 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.577 3.901 -6.332 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.481 5.239 -5.205 1.00 0.00 H new ATOM 0 HG SER A 14 2.347 5.882 -7.258 1.00 0.00 H new ATOM 175 N GLU A 15 3.657 5.293 -2.921 1.00 0.00 N ATOM 176 CA GLU A 15 4.488 6.227 -2.170 1.00 0.00 C ATOM 177 C GLU A 15 5.485 5.480 -1.289 1.00 0.00 C ATOM 178 O GLU A 15 6.680 5.777 -1.294 1.00 0.00 O ATOM 179 CB GLU A 15 3.614 7.141 -1.308 1.00 0.00 C ATOM 180 CG GLU A 15 2.862 8.193 -2.106 1.00 0.00 C ATOM 181 CD GLU A 15 3.738 9.369 -2.493 1.00 0.00 C ATOM 182 OE1 GLU A 15 4.878 9.135 -2.947 1.00 0.00 O ATOM 183 OE2 GLU A 15 3.285 10.523 -2.343 1.00 0.00 O ATOM 0 H GLU A 15 2.779 5.048 -2.464 1.00 0.00 H new ATOM 0 HA GLU A 15 5.044 6.835 -2.884 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.896 6.531 -0.759 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.242 7.638 -0.568 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.454 7.737 -3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.016 8.552 -1.520 1.00 0.00 H new ATOM 190 N CYS A 16 4.985 4.509 -0.532 1.00 0.00 N ATOM 191 CA CYS A 16 5.830 3.719 0.355 1.00 0.00 C ATOM 192 C CYS A 16 6.192 2.382 -0.285 1.00 0.00 C ATOM 193 O CYS A 16 7.151 1.727 0.121 1.00 0.00 O ATOM 194 CB CYS A 16 5.121 3.482 1.691 1.00 0.00 C ATOM 195 SG CYS A 16 3.527 2.612 1.542 1.00 0.00 S ATOM 0 H CYS A 16 3.998 4.250 -0.515 1.00 0.00 H new ATOM 0 HA CYS A 16 6.749 4.277 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.778 2.905 2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.954 4.443 2.177 1.00 0.00 H new ATOM 200 N ARG A 17 5.417 1.984 -1.289 1.00 0.00 N ATOM 201 CA ARG A 17 5.655 0.725 -1.985 1.00 0.00 C ATOM 202 C ARG A 17 5.461 -0.461 -1.045 1.00 0.00 C ATOM 203 O ARG A 17 6.232 -1.420 -1.071 1.00 0.00 O ATOM 204 CB ARG A 17 7.068 0.701 -2.570 1.00 0.00 C ATOM 205 CG ARG A 17 7.356 1.856 -3.515 1.00 0.00 C ATOM 206 CD ARG A 17 6.759 1.612 -4.892 1.00 0.00 C ATOM 207 NE ARG A 17 7.611 0.757 -5.714 1.00 0.00 N ATOM 208 CZ ARG A 17 7.525 0.688 -7.038 1.00 0.00 C ATOM 209 NH1 ARG A 17 6.629 1.420 -7.686 1.00 0.00 N ATOM 210 NH2 ARG A 17 8.336 -0.114 -7.716 1.00 0.00 N ATOM 0 H ARG A 17 4.619 2.515 -1.638 1.00 0.00 H new ATOM 0 HA ARG A 17 4.932 0.645 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.790 0.722 -1.754 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.216 -0.238 -3.103 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.949 2.778 -3.099 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.433 1.995 -3.604 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.777 1.150 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.609 2.567 -5.396 1.00 0.00 H new ATOM 0 HE ARG A 17 8.311 0.181 -5.246 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.004 2.038 -7.168 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.565 1.365 -8.703 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.026 -0.678 -7.221 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.269 -0.166 -8.732 1.00 0.00 H new ATOM 224 N LYS A 18 4.426 -0.389 -0.215 1.00 0.00 N ATOM 225 CA LYS A 18 4.129 -1.456 0.733 1.00 0.00 C ATOM 226 C LYS A 18 3.157 -2.465 0.130 1.00 0.00 C ATOM 227 O LYS A 18 2.176 -2.090 -0.513 1.00 0.00 O ATOM 228 CB LYS A 18 3.543 -0.873 2.021 1.00 0.00 C ATOM 229 CG LYS A 18 3.859 -1.694 3.259 1.00 0.00 C ATOM 230 CD LYS A 18 3.284 -1.057 4.513 1.00 0.00 C ATOM 231 CE LYS A 18 1.869 -1.542 4.786 1.00 0.00 C ATOM 232 NZ LYS A 18 1.220 -0.770 5.882 1.00 0.00 N ATOM 0 H LYS A 18 3.778 0.398 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 18 5.061 -1.971 0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.925 0.138 2.159 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.461 -0.793 1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.455 -2.700 3.143 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.939 -1.795 3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.921 -1.291 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.283 0.028 4.404 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.273 -1.454 3.878 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.892 -2.599 5.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.435 -1.325 6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.917 -0.573 6.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.854 0.127 5.505 1.00 0.00 H new ATOM 246 N THR A 19 3.434 -3.747 0.344 1.00 0.00 N ATOM 247 CA THR A 19 2.583 -4.810 -0.178 1.00 0.00 C ATOM 248 C THR A 19 1.381 -5.047 0.729 1.00 0.00 C ATOM 249 O THR A 19 1.412 -4.720 1.916 1.00 0.00 O ATOM 250 CB THR A 19 3.364 -6.129 -0.333 1.00 0.00 C ATOM 251 OG1 THR A 19 4.025 -6.454 0.895 1.00 0.00 O ATOM 252 CG2 THR A 19 4.387 -6.024 -1.453 1.00 0.00 C ATOM 0 H THR A 19 4.241 -4.075 0.875 1.00 0.00 H new ATOM 0 HA THR A 19 2.236 -4.485 -1.159 1.00 0.00 H new ATOM 0 HB THR A 19 2.655 -6.918 -0.583 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.518 -7.294 0.789 1.00 0.00 H new ATOM 0 HG21 THR A 19 4.926 -6.967 -1.543 1.00 0.00 H new ATOM 0 HG22 THR A 19 3.878 -5.806 -2.392 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.092 -5.224 -1.228 1.00 0.00 H new ATOM 260 N PHE A 20 0.323 -5.619 0.164 1.00 0.00 N ATOM 261 CA PHE A 20 -0.890 -5.900 0.922 1.00 0.00 C ATOM 262 C PHE A 20 -1.528 -7.208 0.462 1.00 0.00 C ATOM 263 O PHE A 20 -1.395 -7.602 -0.696 1.00 0.00 O ATOM 264 CB PHE A 20 -1.890 -4.751 0.770 1.00 0.00 C ATOM 265 CG PHE A 20 -1.400 -3.451 1.342 1.00 0.00 C ATOM 266 CD1 PHE A 20 -0.459 -2.693 0.666 1.00 0.00 C ATOM 267 CD2 PHE A 20 -1.882 -2.988 2.556 1.00 0.00 C ATOM 268 CE1 PHE A 20 -0.006 -1.496 1.189 1.00 0.00 C ATOM 269 CE2 PHE A 20 -1.433 -1.792 3.084 1.00 0.00 C ATOM 270 CZ PHE A 20 -0.494 -1.046 2.400 1.00 0.00 C ATOM 0 H PHE A 20 0.281 -5.897 -0.817 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.617 -5.999 1.973 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -2.114 -4.612 -0.288 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.824 -5.025 1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.074 -3.041 -0.281 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.616 -3.568 3.095 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.728 -0.914 0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.816 -1.441 4.031 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.142 -0.112 2.811 1.00 0.00 H new ATOM 280 N SER A 21 -2.220 -7.876 1.379 1.00 0.00 N ATOM 281 CA SER A 21 -2.875 -9.142 1.070 1.00 0.00 C ATOM 282 C SER A 21 -4.113 -8.917 0.207 1.00 0.00 C ATOM 283 O SER A 21 -4.366 -9.660 -0.741 1.00 0.00 O ATOM 284 CB SER A 21 -3.264 -9.867 2.360 1.00 0.00 C ATOM 285 OG SER A 21 -3.733 -11.176 2.088 1.00 0.00 O ATOM 0 H SER A 21 -2.342 -7.562 2.342 1.00 0.00 H new ATOM 0 HA SER A 21 -2.172 -9.760 0.512 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.403 -9.917 3.026 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.037 -9.301 2.880 1.00 0.00 H new ATOM 0 HG SER A 21 -4.710 -11.163 2.007 1.00 0.00 H new ATOM 291 N PHE A 22 -4.880 -7.885 0.542 1.00 0.00 N ATOM 292 CA PHE A 22 -6.092 -7.561 -0.201 1.00 0.00 C ATOM 293 C PHE A 22 -6.004 -6.161 -0.803 1.00 0.00 C ATOM 294 O PHE A 22 -5.734 -5.187 -0.099 1.00 0.00 O ATOM 295 CB PHE A 22 -7.317 -7.660 0.711 1.00 0.00 C ATOM 296 CG PHE A 22 -7.318 -8.883 1.582 1.00 0.00 C ATOM 297 CD1 PHE A 22 -7.308 -10.150 1.020 1.00 0.00 C ATOM 298 CD2 PHE A 22 -7.329 -8.767 2.963 1.00 0.00 C ATOM 299 CE1 PHE A 22 -7.310 -11.277 1.820 1.00 0.00 C ATOM 300 CE2 PHE A 22 -7.331 -9.891 3.767 1.00 0.00 C ATOM 301 CZ PHE A 22 -7.320 -11.148 3.195 1.00 0.00 C ATOM 0 H PHE A 22 -4.684 -7.259 1.323 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.193 -8.281 -1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.362 -6.773 1.343 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.218 -7.660 0.097 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.299 -10.258 -0.055 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.336 -7.787 3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.304 -12.259 1.370 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -7.341 -9.787 4.842 1.00 0.00 H new ATOM 0 HZ PHE A 22 -7.319 -12.028 3.821 1.00 0.00 H new ATOM 311 N HIS A 23 -6.232 -6.070 -2.109 1.00 0.00 N ATOM 312 CA HIS A 23 -6.178 -4.790 -2.806 1.00 0.00 C ATOM 313 C HIS A 23 -6.974 -3.727 -2.054 1.00 0.00 C ATOM 314 O HIS A 23 -6.511 -2.601 -1.876 1.00 0.00 O ATOM 315 CB HIS A 23 -6.719 -4.937 -4.229 1.00 0.00 C ATOM 316 CG HIS A 23 -7.307 -3.674 -4.780 1.00 0.00 C ATOM 317 ND1 HIS A 23 -6.945 -2.381 -4.611 1.00 0.00 N flip ATOM 318 CD2 HIS A 23 -8.405 -3.657 -5.614 1.00 0.00 C flip ATOM 319 CE1 HIS A 23 -7.821 -1.614 -5.339 1.00 0.00 C flip ATOM 320 NE2 HIS A 23 -8.692 -2.408 -5.935 1.00 0.00 N flip ATOM 0 H HIS A 23 -6.456 -6.866 -2.706 1.00 0.00 H new ATOM 0 HA HIS A 23 -5.136 -4.473 -2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.912 -5.268 -4.883 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -7.480 -5.718 -4.241 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.946 -4.529 -5.952 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -7.801 -0.537 -5.412 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -9.456 -2.108 -6.540 1.00 0.00 H new ATOM 328 N SER A 24 -8.175 -4.093 -1.617 1.00 0.00 N ATOM 329 CA SER A 24 -9.037 -3.170 -0.888 1.00 0.00 C ATOM 330 C SER A 24 -8.259 -2.452 0.210 1.00 0.00 C ATOM 331 O SER A 24 -8.410 -1.246 0.404 1.00 0.00 O ATOM 332 CB SER A 24 -10.224 -3.920 -0.280 1.00 0.00 C ATOM 333 OG SER A 24 -11.213 -3.018 0.185 1.00 0.00 O ATOM 0 H SER A 24 -8.573 -5.022 -1.755 1.00 0.00 H new ATOM 0 HA SER A 24 -9.408 -2.426 -1.592 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.657 -4.587 -1.025 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.880 -4.544 0.545 1.00 0.00 H new ATOM 0 HG SER A 24 -11.961 -3.522 0.567 1.00 0.00 H new ATOM 339 N GLN A 25 -7.426 -3.202 0.924 1.00 0.00 N ATOM 340 CA GLN A 25 -6.624 -2.637 2.003 1.00 0.00 C ATOM 341 C GLN A 25 -5.674 -1.569 1.473 1.00 0.00 C ATOM 342 O GLN A 25 -5.753 -0.403 1.863 1.00 0.00 O ATOM 343 CB GLN A 25 -5.831 -3.739 2.708 1.00 0.00 C ATOM 344 CG GLN A 25 -6.578 -4.381 3.866 1.00 0.00 C ATOM 345 CD GLN A 25 -6.340 -3.666 5.181 1.00 0.00 C ATOM 346 OE1 GLN A 25 -5.298 -3.042 5.382 1.00 0.00 O ATOM 347 NE2 GLN A 25 -7.308 -3.753 6.086 1.00 0.00 N ATOM 0 H GLN A 25 -7.289 -4.202 0.775 1.00 0.00 H new ATOM 0 HA GLN A 25 -7.300 -2.171 2.720 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.572 -4.510 1.982 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.895 -3.321 3.078 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.646 -4.385 3.647 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.268 -5.422 3.961 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.155 -4.281 5.877 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.204 -3.292 6.990 1.00 0.00 H new ATOM 356 N LEU A 26 -4.774 -1.974 0.583 1.00 0.00 N ATOM 357 CA LEU A 26 -3.807 -1.051 -0.001 1.00 0.00 C ATOM 358 C LEU A 26 -4.436 0.318 -0.241 1.00 0.00 C ATOM 359 O LEU A 26 -4.019 1.316 0.345 1.00 0.00 O ATOM 360 CB LEU A 26 -3.265 -1.614 -1.316 1.00 0.00 C ATOM 361 CG LEU A 26 -2.593 -0.607 -2.250 1.00 0.00 C ATOM 362 CD1 LEU A 26 -1.433 0.081 -1.548 1.00 0.00 C ATOM 363 CD2 LEU A 26 -2.116 -1.295 -3.521 1.00 0.00 C ATOM 0 H LEU A 26 -4.694 -2.935 0.250 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.984 -0.933 0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.546 -2.399 -1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.088 -2.085 -1.853 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.327 0.151 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.967 0.794 -2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.801 0.607 -0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.698 -0.664 -1.244 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.640 -0.563 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.398 -2.074 -3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.968 -1.741 -4.035 1.00 0.00 H new ATOM 375 N VAL A 27 -5.445 0.356 -1.107 1.00 0.00 N ATOM 376 CA VAL A 27 -6.135 1.601 -1.422 1.00 0.00 C ATOM 377 C VAL A 27 -6.387 2.424 -0.164 1.00 0.00 C ATOM 378 O VAL A 27 -6.156 3.633 -0.144 1.00 0.00 O ATOM 379 CB VAL A 27 -7.478 1.335 -2.127 1.00 0.00 C ATOM 380 CG1 VAL A 27 -8.084 2.636 -2.629 1.00 0.00 C ATOM 381 CG2 VAL A 27 -7.295 0.347 -3.268 1.00 0.00 C ATOM 0 H VAL A 27 -5.802 -0.461 -1.602 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.485 2.162 -2.094 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.167 0.896 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.032 2.428 -3.124 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.254 3.307 -1.787 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.401 3.107 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.254 0.171 -3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.590 0.755 -3.993 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -6.909 -0.594 -2.876 1.00 0.00 H new ATOM 391 N ILE A 28 -6.861 1.760 0.885 1.00 0.00 N ATOM 392 CA ILE A 28 -7.143 2.430 2.148 1.00 0.00 C ATOM 393 C ILE A 28 -5.871 3.003 2.763 1.00 0.00 C ATOM 394 O ILE A 28 -5.879 4.099 3.324 1.00 0.00 O ATOM 395 CB ILE A 28 -7.802 1.472 3.159 1.00 0.00 C ATOM 396 CG1 ILE A 28 -9.074 0.865 2.564 1.00 0.00 C ATOM 397 CG2 ILE A 28 -8.114 2.204 4.456 1.00 0.00 C ATOM 398 CD1 ILE A 28 -9.522 -0.401 3.261 1.00 0.00 C ATOM 0 H ILE A 28 -7.058 0.759 0.885 1.00 0.00 H new ATOM 0 HA ILE A 28 -7.834 3.243 1.926 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.105 0.664 3.380 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -9.876 1.601 2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.905 0.649 1.509 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -8.579 1.514 5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -7.191 2.593 4.885 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.796 3.030 4.253 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.429 -0.776 2.787 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -8.737 -1.154 3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.723 -0.187 4.311 1.00 0.00 H new ATOM 410 N HIS A 29 -4.778 2.255 2.651 1.00 0.00 N ATOM 411 CA HIS A 29 -3.495 2.690 3.194 1.00 0.00 C ATOM 412 C HIS A 29 -3.037 3.986 2.533 1.00 0.00 C ATOM 413 O HIS A 29 -2.770 4.978 3.212 1.00 0.00 O ATOM 414 CB HIS A 29 -2.439 1.602 2.996 1.00 0.00 C ATOM 415 CG HIS A 29 -1.033 2.105 3.108 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.263 1.941 4.240 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.258 2.771 2.220 1.00 0.00 C ATOM 418 CE1 HIS A 29 0.925 2.486 4.044 1.00 0.00 C ATOM 419 NE2 HIS A 29 0.954 2.996 2.826 1.00 0.00 N ATOM 0 H HIS A 29 -4.754 1.346 2.190 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.623 2.872 4.261 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -2.595 0.817 3.736 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.577 1.148 2.015 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -0.563 1.472 5.095 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.540 3.070 1.221 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.735 2.510 4.758 1.00 0.00 H new ATOM 427 N GLN A 30 -2.948 3.970 1.207 1.00 0.00 N ATOM 428 CA GLN A 30 -2.521 5.145 0.457 1.00 0.00 C ATOM 429 C GLN A 30 -3.027 6.425 1.113 1.00 0.00 C ATOM 430 O GLN A 30 -2.381 7.470 1.038 1.00 0.00 O ATOM 431 CB GLN A 30 -3.023 5.064 -0.986 1.00 0.00 C ATOM 432 CG GLN A 30 -2.493 3.862 -1.749 1.00 0.00 C ATOM 433 CD GLN A 30 -3.203 3.649 -3.071 1.00 0.00 C ATOM 434 OE1 GLN A 30 -4.195 4.315 -3.370 1.00 0.00 O ATOM 435 NE2 GLN A 30 -2.699 2.717 -3.872 1.00 0.00 N ATOM 0 H GLN A 30 -3.166 3.157 0.631 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.431 5.167 0.455 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.112 5.029 -0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.736 5.974 -1.513 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.426 3.994 -1.931 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.603 2.969 -1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.875 2.188 -3.584 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.136 2.530 -4.775 1.00 0.00 H new ATOM 444 N ARG A 31 -4.187 6.335 1.757 1.00 0.00 N ATOM 445 CA ARG A 31 -4.780 7.486 2.426 1.00 0.00 C ATOM 446 C ARG A 31 -3.792 8.117 3.403 1.00 0.00 C ATOM 447 O ARG A 31 -3.481 9.304 3.306 1.00 0.00 O ATOM 448 CB ARG A 31 -6.053 7.072 3.167 1.00 0.00 C ATOM 449 CG ARG A 31 -7.128 6.498 2.258 1.00 0.00 C ATOM 450 CD ARG A 31 -8.274 5.902 3.059 1.00 0.00 C ATOM 451 NE ARG A 31 -9.211 6.924 3.518 1.00 0.00 N ATOM 452 CZ ARG A 31 -10.362 6.649 4.120 1.00 0.00 C ATOM 453 NH1 ARG A 31 -10.717 5.390 4.335 1.00 0.00 N ATOM 454 NH2 ARG A 31 -11.162 7.634 4.509 1.00 0.00 N ATOM 0 H ARG A 31 -4.734 5.477 1.829 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.034 8.225 1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.797 6.332 3.925 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.457 7.939 3.691 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.509 7.282 1.603 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.693 5.731 1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.804 5.173 2.446 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -7.874 5.364 3.919 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.968 7.903 3.368 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.105 4.630 4.038 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.602 5.182 4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.893 8.604 4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.046 7.421 4.971 1.00 0.00 H new ATOM 468 N ILE A 32 -3.304 7.314 4.342 1.00 0.00 N ATOM 469 CA ILE A 32 -2.351 7.794 5.336 1.00 0.00 C ATOM 470 C ILE A 32 -1.410 8.834 4.738 1.00 0.00 C ATOM 471 O ILE A 32 -1.000 9.778 5.414 1.00 0.00 O ATOM 472 CB ILE A 32 -1.516 6.638 5.919 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.454 6.190 4.914 1.00 0.00 C ATOM 474 CG2 ILE A 32 -2.418 5.473 6.300 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.381 5.024 5.397 1.00 0.00 C ATOM 0 H ILE A 32 -3.552 6.329 4.436 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.933 8.251 6.136 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.012 6.991 6.819 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.943 5.914 3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.204 7.031 4.693 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.814 4.664 6.710 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.140 5.801 7.047 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.947 5.118 5.416 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.113 4.760 4.634 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.898 5.302 6.315 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.266 4.168 5.590 1.00 0.00 H new ATOM 487 N HIS A 33 -1.071 8.656 3.465 1.00 0.00 N ATOM 488 CA HIS A 33 -0.180 9.581 2.774 1.00 0.00 C ATOM 489 C HIS A 33 -0.895 10.891 2.458 1.00 0.00 C ATOM 490 O HIS A 33 -0.484 11.961 2.909 1.00 0.00 O ATOM 491 CB HIS A 33 0.345 8.949 1.485 1.00 0.00 C ATOM 492 CG HIS A 33 1.250 7.778 1.716 1.00 0.00 C ATOM 493 ND1 HIS A 33 2.437 7.870 2.412 1.00 0.00 N ATOM 494 CD2 HIS A 33 1.134 6.483 1.342 1.00 0.00 C ATOM 495 CE1 HIS A 33 3.013 6.682 2.454 1.00 0.00 C ATOM 496 NE2 HIS A 33 2.242 5.822 1.812 1.00 0.00 N ATOM 0 H HIS A 33 -1.400 7.880 2.891 1.00 0.00 H new ATOM 0 HA HIS A 33 0.661 9.797 3.433 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.501 8.629 0.876 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.882 9.705 0.912 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.812 8.722 2.829 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.321 6.050 0.778 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.954 6.453 2.932 1.00 0.00 H new ATOM 504 N THR A 34 -1.969 10.801 1.679 1.00 0.00 N ATOM 505 CA THR A 34 -2.740 11.978 1.301 1.00 0.00 C ATOM 506 C THR A 34 -3.085 12.825 2.520 1.00 0.00 C ATOM 507 O THR A 34 -2.943 14.047 2.500 1.00 0.00 O ATOM 508 CB THR A 34 -4.043 11.588 0.576 1.00 0.00 C ATOM 509 OG1 THR A 34 -4.855 10.777 1.433 1.00 0.00 O ATOM 510 CG2 THR A 34 -3.741 10.833 -0.710 1.00 0.00 C ATOM 0 H THR A 34 -2.324 9.924 1.298 1.00 0.00 H new ATOM 0 HA THR A 34 -2.115 12.560 0.623 1.00 0.00 H new ATOM 0 HB THR A 34 -4.581 12.502 0.324 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.281 10.196 1.975 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.676 10.568 -1.204 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.147 11.464 -1.371 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.184 9.926 -0.477 1.00 0.00 H new ATOM 518 N GLY A 35 -3.538 12.167 3.583 1.00 0.00 N ATOM 519 CA GLY A 35 -3.895 12.876 4.798 1.00 0.00 C ATOM 520 C GLY A 35 -2.681 13.295 5.603 1.00 0.00 C ATOM 521 O GLY A 35 -2.328 14.473 5.637 1.00 0.00 O ATOM 0 H GLY A 35 -3.664 11.156 3.624 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.479 13.760 4.541 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.532 12.240 5.412 1.00 0.00 H new ATOM 525 N GLU A 36 -2.041 12.327 6.254 1.00 0.00 N ATOM 526 CA GLU A 36 -0.861 12.604 7.064 1.00 0.00 C ATOM 527 C GLU A 36 -0.977 13.963 7.748 1.00 0.00 C ATOM 528 O GLU A 36 0.011 14.680 7.899 1.00 0.00 O ATOM 529 CB GLU A 36 0.400 12.562 6.199 1.00 0.00 C ATOM 530 CG GLU A 36 0.434 13.631 5.120 1.00 0.00 C ATOM 531 CD GLU A 36 1.601 13.462 4.167 1.00 0.00 C ATOM 532 OE1 GLU A 36 2.628 12.886 4.584 1.00 0.00 O ATOM 533 OE2 GLU A 36 1.489 13.906 3.006 1.00 0.00 O ATOM 0 H GLU A 36 -2.320 11.346 6.236 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.791 11.835 7.833 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.274 12.677 6.840 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.476 11.581 5.729 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -0.498 13.602 4.556 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.492 14.613 5.589 1.00 0.00 H new ATOM 540 N ASN A 37 -2.192 14.309 8.161 1.00 0.00 N ATOM 541 CA ASN A 37 -2.439 15.583 8.828 1.00 0.00 C ATOM 542 C ASN A 37 -2.839 15.365 10.284 1.00 0.00 C ATOM 543 O ASN A 37 -4.002 15.507 10.662 1.00 0.00 O ATOM 544 CB ASN A 37 -3.535 16.361 8.097 1.00 0.00 C ATOM 545 CG ASN A 37 -4.812 15.559 7.947 1.00 0.00 C ATOM 546 OD1 ASN A 37 -4.825 14.505 7.311 1.00 0.00 O ATOM 547 ND2 ASN A 37 -5.895 16.055 8.533 1.00 0.00 N ATOM 0 H ASN A 37 -3.021 13.726 8.046 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.516 16.162 8.806 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.749 17.281 8.642 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.174 16.652 7.110 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.784 15.559 8.466 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.838 16.932 9.050 1.00 0.00 H new ATOM 554 N PRO A 38 -1.853 15.012 11.122 1.00 0.00 N ATOM 555 CA PRO A 38 -2.078 14.768 12.550 1.00 0.00 C ATOM 556 C PRO A 38 -2.401 16.049 13.313 1.00 0.00 C ATOM 557 O PRO A 38 -1.502 16.746 13.783 1.00 0.00 O ATOM 558 CB PRO A 38 -0.744 14.185 13.024 1.00 0.00 C ATOM 559 CG PRO A 38 0.264 14.714 12.063 1.00 0.00 C ATOM 560 CD PRO A 38 -0.443 14.824 10.741 1.00 0.00 C ATOM 0 HA PRO A 38 -2.931 14.112 12.722 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.518 14.493 14.045 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.764 13.095 13.017 1.00 0.00 H new ATOM 0 HG2 PRO A 38 0.640 15.685 12.387 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.123 14.047 11.992 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.070 15.664 10.155 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.306 13.927 10.137 1.00 0.00 H new ATOM 568 N SER A 39 -3.689 16.352 13.433 1.00 0.00 N ATOM 569 CA SER A 39 -4.130 17.550 14.136 1.00 0.00 C ATOM 570 C SER A 39 -5.604 17.445 14.517 1.00 0.00 C ATOM 571 O SER A 39 -6.302 16.525 14.093 1.00 0.00 O ATOM 572 CB SER A 39 -3.903 18.789 13.268 1.00 0.00 C ATOM 573 OG SER A 39 -3.824 19.961 14.061 1.00 0.00 O ATOM 0 H SER A 39 -4.446 15.784 13.052 1.00 0.00 H new ATOM 0 HA SER A 39 -3.542 17.642 15.049 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.983 18.672 12.695 1.00 0.00 H new ATOM 0 HB3 SER A 39 -4.716 18.887 12.549 1.00 0.00 H new ATOM 0 HG SER A 39 -3.677 20.738 13.482 1.00 0.00 H new ATOM 579 N GLY A 40 -6.071 18.396 15.321 1.00 0.00 N ATOM 580 CA GLY A 40 -7.458 18.393 15.746 1.00 0.00 C ATOM 581 C GLY A 40 -7.843 19.664 16.477 1.00 0.00 C ATOM 582 O GLY A 40 -7.745 19.755 17.701 1.00 0.00 O ATOM 0 H GLY A 40 -5.513 19.168 15.685 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.101 18.269 14.875 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.634 17.536 16.396 1.00 0.00 H new ATOM 586 N PRO A 41 -8.292 20.675 15.719 1.00 0.00 N ATOM 587 CA PRO A 41 -8.701 21.966 16.281 1.00 0.00 C ATOM 588 C PRO A 41 -9.993 21.865 17.084 1.00 0.00 C ATOM 589 O PRO A 41 -10.925 21.163 16.693 1.00 0.00 O ATOM 590 CB PRO A 41 -8.907 22.843 15.044 1.00 0.00 C ATOM 591 CG PRO A 41 -9.218 21.883 13.947 1.00 0.00 C ATOM 592 CD PRO A 41 -8.435 20.636 14.254 1.00 0.00 C ATOM 0 HA PRO A 41 -7.962 22.359 16.980 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -9.721 23.552 15.192 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.014 23.426 14.819 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -10.287 21.672 13.904 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -8.935 22.293 12.978 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -8.961 19.740 13.925 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.466 20.637 13.755 1.00 0.00 H new ATOM 600 N SER A 42 -10.042 22.571 18.209 1.00 0.00 N ATOM 601 CA SER A 42 -11.220 22.558 19.069 1.00 0.00 C ATOM 602 C SER A 42 -11.624 23.977 19.458 1.00 0.00 C ATOM 603 O SER A 42 -11.216 24.487 20.501 1.00 0.00 O ATOM 604 CB SER A 42 -10.950 21.730 20.327 1.00 0.00 C ATOM 605 OG SER A 42 -11.984 21.900 21.281 1.00 0.00 O ATOM 0 H SER A 42 -9.280 23.159 18.546 1.00 0.00 H new ATOM 0 HA SER A 42 -12.040 22.104 18.513 1.00 0.00 H new ATOM 0 HB2 SER A 42 -10.866 20.676 20.061 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.996 22.026 20.763 1.00 0.00 H new ATOM 0 HG SER A 42 -11.789 21.359 22.075 1.00 0.00 H new ATOM 611 N SER A 43 -12.430 24.609 18.610 1.00 0.00 N ATOM 612 CA SER A 43 -12.887 25.971 18.861 1.00 0.00 C ATOM 613 C SER A 43 -13.808 26.018 20.077 1.00 0.00 C ATOM 614 O SER A 43 -13.555 26.750 21.033 1.00 0.00 O ATOM 615 CB SER A 43 -13.615 26.522 17.634 1.00 0.00 C ATOM 616 OG SER A 43 -12.696 27.017 16.676 1.00 0.00 O ATOM 0 H SER A 43 -12.780 24.200 17.744 1.00 0.00 H new ATOM 0 HA SER A 43 -12.013 26.590 19.064 1.00 0.00 H new ATOM 0 HB2 SER A 43 -14.225 25.737 17.186 1.00 0.00 H new ATOM 0 HB3 SER A 43 -14.294 27.319 17.937 1.00 0.00 H new ATOM 0 HG SER A 43 -13.186 27.362 15.901 1.00 0.00 H new ATOM 622 N GLY A 44 -14.880 25.232 20.031 1.00 0.00 N ATOM 623 CA GLY A 44 -15.823 25.199 21.133 1.00 0.00 C ATOM 624 C GLY A 44 -15.138 25.247 22.485 1.00 0.00 C ATOM 625 O GLY A 44 -15.615 24.608 23.421 1.00 0.00 O ATOM 0 H GLY A 44 -15.112 24.618 19.250 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -16.508 26.042 21.046 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -16.424 24.292 21.066 1.00 0.00 H new TER 629 GLY A 44 HETATM 630 ZN ZN A 201 1.875 4.025 1.281 1.00 0.00 ZN