USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 288 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+ -136:sc= 0.00503 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 153:sc= -0.133 (180deg=-0.724) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -2.43 K(o=-2.4,f=-0.82) USER MOD Single : A 31 GLN : amide:sc= -0.165 X(o=-0.17,f=0) USER MOD Single : A 32 THR OG1 : rot -56:sc= 1.14 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 62:sc= 0.399 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.419 -13.508 -18.341 1.00 0.00 N ATOM 2 CA GLY A 1 -1.480 -14.832 -18.931 1.00 0.00 C ATOM 3 C GLY A 1 -2.505 -15.721 -18.256 1.00 0.00 C ATOM 4 O GLY A 1 -3.606 -15.275 -17.930 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.376 -12.793 -19.095 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.266 -13.347 -17.760 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.571 -13.433 -17.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.722 -14.744 -19.990 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.498 -15.301 -18.866 1.00 0.00 H new ATOM 8 N SER A 2 -2.145 -16.983 -18.045 1.00 0.00 N ATOM 9 CA SER A 2 -3.044 -17.939 -17.409 1.00 0.00 C ATOM 10 C SER A 2 -3.441 -17.466 -16.014 1.00 0.00 C ATOM 11 O SER A 2 -2.753 -16.646 -15.405 1.00 0.00 O ATOM 12 CB SER A 2 -2.382 -19.316 -17.323 1.00 0.00 C ATOM 13 OG SER A 2 -3.338 -20.326 -17.056 1.00 0.00 O ATOM 0 H SER A 2 -1.237 -17.367 -18.305 1.00 0.00 H new ATOM 0 HA SER A 2 -3.944 -18.014 -18.019 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.869 -19.535 -18.259 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.625 -19.311 -16.538 1.00 0.00 H new ATOM 0 HG SER A 2 -2.890 -21.196 -17.008 1.00 0.00 H new ATOM 19 N SER A 3 -4.555 -17.988 -15.513 1.00 0.00 N ATOM 20 CA SER A 3 -5.047 -17.617 -14.191 1.00 0.00 C ATOM 21 C SER A 3 -3.888 -17.356 -13.234 1.00 0.00 C ATOM 22 O SER A 3 -2.966 -18.162 -13.123 1.00 0.00 O ATOM 23 CB SER A 3 -5.947 -18.720 -13.631 1.00 0.00 C ATOM 24 OG SER A 3 -6.930 -18.184 -12.761 1.00 0.00 O ATOM 0 H SER A 3 -5.135 -18.670 -16.002 1.00 0.00 H new ATOM 0 HA SER A 3 -5.627 -16.700 -14.290 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.432 -19.249 -14.451 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.341 -19.450 -13.095 1.00 0.00 H new ATOM 0 HG SER A 3 -7.493 -18.909 -12.418 1.00 0.00 H new ATOM 30 N GLY A 4 -3.943 -16.220 -12.545 1.00 0.00 N ATOM 31 CA GLY A 4 -2.893 -15.870 -11.606 1.00 0.00 C ATOM 32 C GLY A 4 -1.561 -15.634 -12.288 1.00 0.00 C ATOM 33 O GLY A 4 -1.274 -16.228 -13.328 1.00 0.00 O ATOM 0 H GLY A 4 -4.696 -15.536 -12.620 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.182 -14.972 -11.060 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.785 -16.668 -10.872 1.00 0.00 H new ATOM 37 N SER A 5 -0.744 -14.764 -11.704 1.00 0.00 N ATOM 38 CA SER A 5 0.564 -14.446 -12.265 1.00 0.00 C ATOM 39 C SER A 5 1.682 -14.960 -11.363 1.00 0.00 C ATOM 40 O SER A 5 1.478 -15.183 -10.169 1.00 0.00 O ATOM 41 CB SER A 5 0.705 -12.936 -12.461 1.00 0.00 C ATOM 42 OG SER A 5 0.223 -12.539 -13.733 1.00 0.00 O ATOM 0 H SER A 5 -0.965 -14.266 -10.842 1.00 0.00 H new ATOM 0 HA SER A 5 0.646 -14.940 -13.233 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.154 -12.412 -11.680 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.752 -12.649 -12.360 1.00 0.00 H new ATOM 0 HG SER A 5 0.323 -11.569 -13.833 1.00 0.00 H new ATOM 48 N SER A 6 2.863 -15.147 -11.943 1.00 0.00 N ATOM 49 CA SER A 6 4.013 -15.638 -11.193 1.00 0.00 C ATOM 50 C SER A 6 4.731 -14.492 -10.487 1.00 0.00 C ATOM 51 O SER A 6 4.960 -13.434 -11.071 1.00 0.00 O ATOM 52 CB SER A 6 4.984 -16.365 -12.126 1.00 0.00 C ATOM 53 OG SER A 6 5.711 -17.362 -11.429 1.00 0.00 O ATOM 0 H SER A 6 3.049 -14.966 -12.930 1.00 0.00 H new ATOM 0 HA SER A 6 3.652 -16.337 -10.439 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.431 -16.821 -12.947 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.676 -15.647 -12.567 1.00 0.00 H new ATOM 0 HG SER A 6 6.323 -17.813 -12.047 1.00 0.00 H new ATOM 59 N GLY A 7 5.084 -14.712 -9.224 1.00 0.00 N ATOM 60 CA GLY A 7 5.773 -13.690 -8.457 1.00 0.00 C ATOM 61 C GLY A 7 5.632 -13.894 -6.962 1.00 0.00 C ATOM 62 O GLY A 7 4.817 -14.699 -6.513 1.00 0.00 O ATOM 0 H GLY A 7 4.905 -15.580 -8.718 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.830 -13.691 -8.723 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.378 -12.710 -8.726 1.00 0.00 H new ATOM 66 N GLU A 8 6.431 -13.165 -6.189 1.00 0.00 N ATOM 67 CA GLU A 8 6.393 -13.272 -4.735 1.00 0.00 C ATOM 68 C GLU A 8 5.576 -12.136 -4.127 1.00 0.00 C ATOM 69 O GLU A 8 4.765 -12.352 -3.225 1.00 0.00 O ATOM 70 CB GLU A 8 7.812 -13.258 -4.163 1.00 0.00 C ATOM 71 CG GLU A 8 8.695 -14.373 -4.697 1.00 0.00 C ATOM 72 CD GLU A 8 7.986 -15.714 -4.727 1.00 0.00 C ATOM 73 OE1 GLU A 8 7.941 -16.385 -3.675 1.00 0.00 O ATOM 74 OE2 GLU A 8 7.477 -16.091 -5.803 1.00 0.00 O ATOM 0 H GLU A 8 7.112 -12.494 -6.545 1.00 0.00 H new ATOM 0 HA GLU A 8 5.915 -14.217 -4.478 1.00 0.00 H new ATOM 0 HB2 GLU A 8 8.276 -12.298 -4.390 1.00 0.00 H new ATOM 0 HB3 GLU A 8 7.758 -13.337 -3.077 1.00 0.00 H new ATOM 0 HG2 GLU A 8 9.026 -14.119 -5.704 1.00 0.00 H new ATOM 0 HG3 GLU A 8 9.589 -14.452 -4.078 1.00 0.00 H new ATOM 81 N LYS A 9 5.795 -10.924 -4.625 1.00 0.00 N ATOM 82 CA LYS A 9 5.080 -9.753 -4.133 1.00 0.00 C ATOM 83 C LYS A 9 5.107 -9.700 -2.609 1.00 0.00 C ATOM 84 O LYS A 9 4.071 -9.618 -1.949 1.00 0.00 O ATOM 85 CB LYS A 9 3.632 -9.768 -4.629 1.00 0.00 C ATOM 86 CG LYS A 9 3.507 -9.732 -6.142 1.00 0.00 C ATOM 87 CD LYS A 9 2.152 -10.244 -6.601 1.00 0.00 C ATOM 88 CE LYS A 9 1.041 -9.260 -6.268 1.00 0.00 C ATOM 89 NZ LYS A 9 0.942 -8.171 -7.279 1.00 0.00 N ATOM 0 H LYS A 9 6.463 -10.727 -5.370 1.00 0.00 H new ATOM 0 HA LYS A 9 5.580 -8.864 -4.518 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.137 -10.664 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.104 -8.912 -4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.650 -8.711 -6.496 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.296 -10.338 -6.588 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.174 -10.419 -7.677 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.944 -11.203 -6.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.091 -9.791 -6.212 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.223 -8.827 -5.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.173 -7.522 -7.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.840 -7.648 -7.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.743 -8.582 -8.214 1.00 0.00 H new ATOM 103 N PRO A 10 6.318 -9.746 -2.036 1.00 0.00 N ATOM 104 CA PRO A 10 6.509 -9.702 -0.583 1.00 0.00 C ATOM 105 C PRO A 10 6.174 -8.336 0.005 1.00 0.00 C ATOM 106 O PRO A 10 6.285 -8.124 1.213 1.00 0.00 O ATOM 107 CB PRO A 10 7.999 -10.008 -0.411 1.00 0.00 C ATOM 108 CG PRO A 10 8.623 -9.583 -1.694 1.00 0.00 C ATOM 109 CD PRO A 10 7.596 -9.843 -2.761 1.00 0.00 C ATOM 0 HA PRO A 10 5.854 -10.402 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.420 -9.463 0.434 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.166 -11.068 -0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 10 8.896 -8.528 -1.664 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.537 -10.144 -1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 10 7.658 -9.110 -3.565 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.727 -10.826 -3.214 1.00 0.00 H new ATOM 117 N PHE A 11 5.764 -7.411 -0.856 1.00 0.00 N ATOM 118 CA PHE A 11 5.414 -6.063 -0.422 1.00 0.00 C ATOM 119 C PHE A 11 3.906 -5.929 -0.229 1.00 0.00 C ATOM 120 O PHE A 11 3.155 -5.792 -1.193 1.00 0.00 O ATOM 121 CB PHE A 11 5.902 -5.033 -1.442 1.00 0.00 C ATOM 122 CG PHE A 11 7.393 -5.030 -1.624 1.00 0.00 C ATOM 123 CD1 PHE A 11 8.014 -6.012 -2.380 1.00 0.00 C ATOM 124 CD2 PHE A 11 8.174 -4.046 -1.040 1.00 0.00 C ATOM 125 CE1 PHE A 11 9.385 -6.012 -2.550 1.00 0.00 C ATOM 126 CE2 PHE A 11 9.546 -4.041 -1.207 1.00 0.00 C ATOM 127 CZ PHE A 11 10.153 -5.026 -1.962 1.00 0.00 C ATOM 0 H PHE A 11 5.666 -7.570 -1.859 1.00 0.00 H new ATOM 0 HA PHE A 11 5.904 -5.877 0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 11 5.427 -5.232 -2.403 1.00 0.00 H new ATOM 0 HB3 PHE A 11 5.580 -4.040 -1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.419 -6.786 -2.842 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.705 -3.274 -0.448 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.856 -6.783 -3.142 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.143 -3.267 -0.747 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.225 -5.025 -2.092 1.00 0.00 H new ATOM 137 N GLY A 12 3.470 -5.970 1.027 1.00 0.00 N ATOM 138 CA GLY A 12 2.055 -5.853 1.325 1.00 0.00 C ATOM 139 C GLY A 12 1.711 -4.537 1.995 1.00 0.00 C ATOM 140 O GLY A 12 2.375 -4.123 2.945 1.00 0.00 O ATOM 0 H GLY A 12 4.072 -6.082 1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.483 -5.948 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.754 -6.677 1.972 1.00 0.00 H new ATOM 144 N CYS A 13 0.670 -3.876 1.498 1.00 0.00 N ATOM 145 CA CYS A 13 0.240 -2.598 2.052 1.00 0.00 C ATOM 146 C CYS A 13 -0.098 -2.734 3.534 1.00 0.00 C ATOM 147 O CYS A 13 -0.374 -3.831 4.020 1.00 0.00 O ATOM 148 CB CYS A 13 -0.976 -2.071 1.287 1.00 0.00 C ATOM 149 SG CYS A 13 -1.558 -0.439 1.850 1.00 0.00 S ATOM 0 H CYS A 13 0.109 -4.205 0.712 1.00 0.00 H new ATOM 0 HA CYS A 13 1.062 -1.890 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.727 -2.011 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.791 -2.788 1.383 1.00 0.00 H new ATOM 154 N SER A 14 -0.074 -1.612 4.246 1.00 0.00 N ATOM 155 CA SER A 14 -0.373 -1.605 5.673 1.00 0.00 C ATOM 156 C SER A 14 -1.839 -1.262 5.918 1.00 0.00 C ATOM 157 O SER A 14 -2.453 -1.752 6.867 1.00 0.00 O ATOM 158 CB SER A 14 0.526 -0.603 6.399 1.00 0.00 C ATOM 159 OG SER A 14 0.304 0.715 5.930 1.00 0.00 O ATOM 0 H SER A 14 0.150 -0.696 3.858 1.00 0.00 H new ATOM 0 HA SER A 14 -0.181 -2.604 6.065 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.334 -0.648 7.471 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.571 -0.874 6.251 1.00 0.00 H new ATOM 0 HG SER A 14 0.889 1.336 6.411 1.00 0.00 H new ATOM 165 N CYS A 15 -2.395 -0.417 5.057 1.00 0.00 N ATOM 166 CA CYS A 15 -3.789 -0.006 5.179 1.00 0.00 C ATOM 167 C CYS A 15 -4.726 -1.126 4.739 1.00 0.00 C ATOM 168 O CYS A 15 -5.729 -1.406 5.397 1.00 0.00 O ATOM 169 CB CYS A 15 -4.047 1.250 4.346 1.00 0.00 C ATOM 170 SG CYS A 15 -3.477 2.781 5.120 1.00 0.00 S ATOM 0 H CYS A 15 -1.901 -0.003 4.266 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.986 0.217 6.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.555 1.139 3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.117 1.330 4.152 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.738 3.786 4.338 1.00 0.00 H new ATOM 176 N CYS A 16 -4.395 -1.762 3.620 1.00 0.00 N ATOM 177 CA CYS A 16 -5.207 -2.849 3.089 1.00 0.00 C ATOM 178 C CYS A 16 -4.415 -4.153 3.054 1.00 0.00 C ATOM 179 O CYS A 16 -3.257 -4.198 3.469 1.00 0.00 O ATOM 180 CB CYS A 16 -5.704 -2.504 1.684 1.00 0.00 C ATOM 181 SG CYS A 16 -4.373 -2.157 0.489 1.00 0.00 S ATOM 0 H CYS A 16 -3.569 -1.542 3.063 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.065 -2.983 3.748 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.307 -3.332 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.359 -1.635 1.745 1.00 0.00 H new ATOM 186 N GLU A 17 -5.048 -5.211 2.556 1.00 0.00 N ATOM 187 CA GLU A 17 -4.402 -6.515 2.467 1.00 0.00 C ATOM 188 C GLU A 17 -3.877 -6.768 1.057 1.00 0.00 C ATOM 189 O GLU A 17 -3.779 -7.913 0.614 1.00 0.00 O ATOM 190 CB GLU A 17 -5.381 -7.622 2.865 1.00 0.00 C ATOM 191 CG GLU A 17 -5.384 -7.926 4.354 1.00 0.00 C ATOM 192 CD GLU A 17 -6.555 -8.794 4.770 1.00 0.00 C ATOM 193 OE1 GLU A 17 -7.711 -8.346 4.615 1.00 0.00 O ATOM 194 OE2 GLU A 17 -6.316 -9.921 5.251 1.00 0.00 O ATOM 0 H GLU A 17 -6.007 -5.190 2.208 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.558 -6.521 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.387 -7.333 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.131 -8.531 2.318 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.453 -8.426 4.621 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.414 -6.990 4.912 1.00 0.00 H new ATOM 201 N LYS A 18 -3.542 -5.691 0.355 1.00 0.00 N ATOM 202 CA LYS A 18 -3.026 -5.793 -1.005 1.00 0.00 C ATOM 203 C LYS A 18 -1.515 -6.002 -1.000 1.00 0.00 C ATOM 204 O LYS A 18 -0.859 -5.831 0.027 1.00 0.00 O ATOM 205 CB LYS A 18 -3.375 -4.534 -1.801 1.00 0.00 C ATOM 206 CG LYS A 18 -4.847 -4.431 -2.163 1.00 0.00 C ATOM 207 CD LYS A 18 -5.095 -3.333 -3.184 1.00 0.00 C ATOM 208 CE LYS A 18 -4.855 -3.826 -4.602 1.00 0.00 C ATOM 209 NZ LYS A 18 -5.800 -4.913 -4.979 1.00 0.00 N ATOM 0 H LYS A 18 -3.619 -4.736 0.706 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.493 -6.656 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.090 -3.657 -1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.783 -4.517 -2.716 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.192 -5.385 -2.562 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.431 -4.232 -1.264 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.120 -2.973 -3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.440 -2.487 -2.976 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.962 -2.994 -5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.831 -4.188 -4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.936 -4.912 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.410 -5.830 -4.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.714 -4.757 -4.509 1.00 0.00 H new ATOM 223 N ALA A 19 -0.970 -6.371 -2.154 1.00 0.00 N ATOM 224 CA ALA A 19 0.464 -6.599 -2.283 1.00 0.00 C ATOM 225 C ALA A 19 0.960 -6.204 -3.670 1.00 0.00 C ATOM 226 O ALA A 19 0.189 -6.166 -4.629 1.00 0.00 O ATOM 227 CB ALA A 19 0.794 -8.056 -1.997 1.00 0.00 C ATOM 0 H ALA A 19 -1.500 -6.518 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 19 0.974 -5.972 -1.552 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.868 -8.212 -2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.484 -8.307 -0.983 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.267 -8.694 -2.706 1.00 0.00 H new ATOM 233 N PHE A 20 2.253 -5.911 -3.770 1.00 0.00 N ATOM 234 CA PHE A 20 2.851 -5.518 -5.040 1.00 0.00 C ATOM 235 C PHE A 20 4.244 -6.121 -5.194 1.00 0.00 C ATOM 236 O PHE A 20 4.878 -6.506 -4.212 1.00 0.00 O ATOM 237 CB PHE A 20 2.930 -3.993 -5.141 1.00 0.00 C ATOM 238 CG PHE A 20 1.603 -3.312 -4.965 1.00 0.00 C ATOM 239 CD1 PHE A 20 1.006 -3.241 -3.716 1.00 0.00 C ATOM 240 CD2 PHE A 20 0.953 -2.742 -6.047 1.00 0.00 C ATOM 241 CE1 PHE A 20 -0.215 -2.615 -3.552 1.00 0.00 C ATOM 242 CE2 PHE A 20 -0.269 -2.115 -5.889 1.00 0.00 C ATOM 243 CZ PHE A 20 -0.853 -2.050 -4.639 1.00 0.00 C ATOM 0 H PHE A 20 2.906 -5.938 -2.987 1.00 0.00 H new ATOM 0 HA PHE A 20 2.219 -5.896 -5.843 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.623 -3.622 -4.386 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.343 -3.722 -6.113 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.500 -3.680 -2.862 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.406 -2.788 -7.026 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.670 -2.568 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.766 -1.677 -6.742 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.806 -1.559 -4.512 1.00 0.00 H new ATOM 253 N SER A 21 4.714 -6.201 -6.435 1.00 0.00 N ATOM 254 CA SER A 21 6.030 -6.761 -6.720 1.00 0.00 C ATOM 255 C SER A 21 7.120 -5.710 -6.535 1.00 0.00 C ATOM 256 O SER A 21 8.143 -5.965 -5.901 1.00 0.00 O ATOM 257 CB SER A 21 6.075 -7.313 -8.146 1.00 0.00 C ATOM 258 OG SER A 21 7.359 -7.826 -8.455 1.00 0.00 O ATOM 0 H SER A 21 4.203 -5.885 -7.259 1.00 0.00 H new ATOM 0 HA SER A 21 6.211 -7.574 -6.017 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.329 -8.100 -8.258 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.815 -6.525 -8.853 1.00 0.00 H new ATOM 0 HG SER A 21 7.360 -8.174 -9.371 1.00 0.00 H new ATOM 264 N SER A 22 6.892 -4.526 -7.095 1.00 0.00 N ATOM 265 CA SER A 22 7.855 -3.435 -6.996 1.00 0.00 C ATOM 266 C SER A 22 7.437 -2.437 -5.921 1.00 0.00 C ATOM 267 O SER A 22 6.285 -2.006 -5.872 1.00 0.00 O ATOM 268 CB SER A 22 7.993 -2.724 -8.344 1.00 0.00 C ATOM 269 OG SER A 22 9.248 -2.076 -8.453 1.00 0.00 O ATOM 0 H SER A 22 6.049 -4.298 -7.622 1.00 0.00 H new ATOM 0 HA SER A 22 8.820 -3.859 -6.717 1.00 0.00 H new ATOM 0 HB2 SER A 22 7.882 -3.446 -9.153 1.00 0.00 H new ATOM 0 HB3 SER A 22 7.192 -1.993 -8.457 1.00 0.00 H new ATOM 0 HG SER A 22 9.312 -1.631 -9.324 1.00 0.00 H new ATOM 275 N LYS A 23 8.382 -2.073 -5.061 1.00 0.00 N ATOM 276 CA LYS A 23 8.115 -1.124 -3.986 1.00 0.00 C ATOM 277 C LYS A 23 7.434 0.130 -4.525 1.00 0.00 C ATOM 278 O LYS A 23 6.329 0.476 -4.107 1.00 0.00 O ATOM 279 CB LYS A 23 9.417 -0.746 -3.277 1.00 0.00 C ATOM 280 CG LYS A 23 9.208 0.102 -2.034 1.00 0.00 C ATOM 281 CD LYS A 23 8.531 -0.688 -0.927 1.00 0.00 C ATOM 282 CE LYS A 23 8.879 -0.134 0.446 1.00 0.00 C ATOM 283 NZ LYS A 23 8.398 -1.023 1.541 1.00 0.00 N ATOM 0 H LYS A 23 9.340 -2.421 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 23 7.445 -1.601 -3.271 1.00 0.00 H new ATOM 0 HB2 LYS A 23 9.948 -1.657 -3.000 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.056 -0.204 -3.974 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.170 0.474 -1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.602 0.972 -2.284 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.450 -0.661 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.835 -1.733 -0.986 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.959 -0.012 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.437 0.856 0.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.655 -0.611 2.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.364 -1.119 1.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.839 -1.960 1.446 1.00 0.00 H new ATOM 297 N SER A 24 8.100 0.807 -5.455 1.00 0.00 N ATOM 298 CA SER A 24 7.559 2.024 -6.049 1.00 0.00 C ATOM 299 C SER A 24 6.056 1.895 -6.279 1.00 0.00 C ATOM 300 O SER A 24 5.286 2.794 -5.939 1.00 0.00 O ATOM 301 CB SER A 24 8.265 2.328 -7.372 1.00 0.00 C ATOM 302 OG SER A 24 9.666 2.439 -7.189 1.00 0.00 O ATOM 0 H SER A 24 9.015 0.533 -5.813 1.00 0.00 H new ATOM 0 HA SER A 24 7.733 2.846 -5.355 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.051 1.538 -8.092 1.00 0.00 H new ATOM 0 HB3 SER A 24 7.875 3.256 -7.791 1.00 0.00 H new ATOM 0 HG SER A 24 10.094 2.632 -8.049 1.00 0.00 H new ATOM 308 N TYR A 25 5.647 0.772 -6.858 1.00 0.00 N ATOM 309 CA TYR A 25 4.237 0.525 -7.136 1.00 0.00 C ATOM 310 C TYR A 25 3.414 0.563 -5.853 1.00 0.00 C ATOM 311 O TYR A 25 2.314 1.116 -5.822 1.00 0.00 O ATOM 312 CB TYR A 25 4.062 -0.827 -7.829 1.00 0.00 C ATOM 313 CG TYR A 25 4.128 -0.749 -9.337 1.00 0.00 C ATOM 314 CD1 TYR A 25 3.371 0.182 -10.038 1.00 0.00 C ATOM 315 CD2 TYR A 25 4.948 -1.605 -10.062 1.00 0.00 C ATOM 316 CE1 TYR A 25 3.428 0.258 -11.416 1.00 0.00 C ATOM 317 CE2 TYR A 25 5.012 -1.536 -11.440 1.00 0.00 C ATOM 318 CZ TYR A 25 4.251 -0.603 -12.113 1.00 0.00 C ATOM 319 OH TYR A 25 4.311 -0.532 -13.486 1.00 0.00 O ATOM 0 H TYR A 25 6.272 0.018 -7.144 1.00 0.00 H new ATOM 0 HA TYR A 25 3.879 1.314 -7.798 1.00 0.00 H new ATOM 0 HB2 TYR A 25 4.835 -1.510 -7.475 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.102 -1.253 -7.538 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.727 0.858 -9.496 1.00 0.00 H new ATOM 0 HD2 TYR A 25 5.546 -2.337 -9.539 1.00 0.00 H new ATOM 0 HE1 TYR A 25 2.832 0.987 -11.945 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.655 -2.209 -11.988 1.00 0.00 H new ATOM 0 HH TYR A 25 4.938 -1.206 -13.821 1.00 0.00 H new ATOM 329 N LEU A 26 3.955 -0.029 -4.793 1.00 0.00 N ATOM 330 CA LEU A 26 3.272 -0.064 -3.505 1.00 0.00 C ATOM 331 C LEU A 26 3.077 1.345 -2.953 1.00 0.00 C ATOM 332 O LEU A 26 1.974 1.720 -2.554 1.00 0.00 O ATOM 333 CB LEU A 26 4.066 -0.909 -2.507 1.00 0.00 C ATOM 334 CG LEU A 26 3.704 -0.723 -1.033 1.00 0.00 C ATOM 335 CD1 LEU A 26 2.274 -1.170 -0.774 1.00 0.00 C ATOM 336 CD2 LEU A 26 4.674 -1.490 -0.146 1.00 0.00 C ATOM 0 H LEU A 26 4.864 -0.491 -4.801 1.00 0.00 H new ATOM 0 HA LEU A 26 2.291 -0.515 -3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.932 -1.960 -2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.125 -0.683 -2.632 1.00 0.00 H new ATOM 0 HG LEU A 26 3.781 0.337 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.034 -1.030 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.592 -0.577 -1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.170 -2.224 -1.033 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.402 -1.347 0.900 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.629 -2.551 -0.390 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.687 -1.122 -0.311 1.00 0.00 H new ATOM 348 N LEU A 27 4.154 2.122 -2.937 1.00 0.00 N ATOM 349 CA LEU A 27 4.102 3.492 -2.437 1.00 0.00 C ATOM 350 C LEU A 27 3.012 4.289 -3.146 1.00 0.00 C ATOM 351 O LEU A 27 2.087 4.797 -2.512 1.00 0.00 O ATOM 352 CB LEU A 27 5.457 4.177 -2.627 1.00 0.00 C ATOM 353 CG LEU A 27 6.633 3.560 -1.869 1.00 0.00 C ATOM 354 CD1 LEU A 27 7.943 3.859 -2.582 1.00 0.00 C ATOM 355 CD2 LEU A 27 6.673 4.073 -0.437 1.00 0.00 C ATOM 0 H LEU A 27 5.074 1.827 -3.264 1.00 0.00 H new ATOM 0 HA LEU A 27 3.866 3.456 -1.373 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.696 4.177 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.361 5.219 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 27 6.496 2.479 -1.842 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.769 3.412 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.913 3.442 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 27 8.087 4.938 -2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.516 3.623 0.087 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.785 5.157 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.746 3.807 0.071 1.00 0.00 H new ATOM 367 N VAL A 28 3.127 4.394 -4.466 1.00 0.00 N ATOM 368 CA VAL A 28 2.150 5.127 -5.263 1.00 0.00 C ATOM 369 C VAL A 28 0.729 4.686 -4.930 1.00 0.00 C ATOM 370 O VAL A 28 -0.183 5.509 -4.838 1.00 0.00 O ATOM 371 CB VAL A 28 2.396 4.933 -6.771 1.00 0.00 C ATOM 372 CG1 VAL A 28 1.341 5.669 -7.583 1.00 0.00 C ATOM 373 CG2 VAL A 28 3.793 5.402 -7.146 1.00 0.00 C ATOM 0 H VAL A 28 3.887 3.981 -5.006 1.00 0.00 H new ATOM 0 HA VAL A 28 2.268 6.182 -5.017 1.00 0.00 H new ATOM 0 HB VAL A 28 2.320 3.870 -7.001 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.531 5.521 -8.646 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.353 5.281 -7.333 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.382 6.734 -7.352 1.00 0.00 H new ATOM 0 HG21 VAL A 28 3.950 5.258 -8.215 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.899 6.459 -6.903 1.00 0.00 H new ATOM 0 HG23 VAL A 28 4.532 4.826 -6.589 1.00 0.00 H new ATOM 383 N HIS A 29 0.546 3.382 -4.750 1.00 0.00 N ATOM 384 CA HIS A 29 -0.765 2.831 -4.427 1.00 0.00 C ATOM 385 C HIS A 29 -1.322 3.465 -3.156 1.00 0.00 C ATOM 386 O HIS A 29 -2.442 3.975 -3.145 1.00 0.00 O ATOM 387 CB HIS A 29 -0.677 1.314 -4.257 1.00 0.00 C ATOM 388 CG HIS A 29 -1.720 0.752 -3.341 1.00 0.00 C ATOM 389 ND1 HIS A 29 -2.975 0.375 -3.771 1.00 0.00 N ATOM 390 CD2 HIS A 29 -1.689 0.501 -2.012 1.00 0.00 C ATOM 391 CE1 HIS A 29 -3.671 -0.081 -2.745 1.00 0.00 C ATOM 392 NE2 HIS A 29 -2.913 -0.016 -1.665 1.00 0.00 N ATOM 0 H HIS A 29 1.289 2.687 -4.822 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.440 3.058 -5.252 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.771 0.841 -5.235 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.310 1.057 -3.872 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -3.313 0.438 -4.731 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.856 0.675 -1.347 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -4.687 -0.445 -2.783 1.00 0.00 H new ATOM 400 N GLN A 30 -0.533 3.428 -2.087 1.00 0.00 N ATOM 401 CA GLN A 30 -0.949 3.998 -0.811 1.00 0.00 C ATOM 402 C GLN A 30 -1.680 5.320 -1.017 1.00 0.00 C ATOM 403 O GLN A 30 -2.692 5.587 -0.371 1.00 0.00 O ATOM 404 CB GLN A 30 0.264 4.208 0.097 1.00 0.00 C ATOM 405 CG GLN A 30 0.673 2.962 0.865 1.00 0.00 C ATOM 406 CD GLN A 30 2.161 2.914 1.151 1.00 0.00 C ATOM 407 OE1 GLN A 30 2.653 3.593 2.053 1.00 0.00 O ATOM 408 NE2 GLN A 30 2.887 2.110 0.384 1.00 0.00 N ATOM 0 H GLN A 30 0.397 3.010 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.634 3.296 -0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.106 4.544 -0.508 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.042 5.005 0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.125 2.924 1.806 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.388 2.078 0.294 1.00 0.00 H new ATOM 0 HE21 GLN A 30 2.438 1.565 -0.352 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.894 2.037 0.531 1.00 0.00 H new ATOM 417 N GLN A 31 -1.159 6.143 -1.922 1.00 0.00 N ATOM 418 CA GLN A 31 -1.763 7.439 -2.212 1.00 0.00 C ATOM 419 C GLN A 31 -3.276 7.314 -2.359 1.00 0.00 C ATOM 420 O GLN A 31 -4.031 8.136 -1.839 1.00 0.00 O ATOM 421 CB GLN A 31 -1.162 8.030 -3.488 1.00 0.00 C ATOM 422 CG GLN A 31 0.324 8.332 -3.378 1.00 0.00 C ATOM 423 CD GLN A 31 0.826 9.212 -4.506 1.00 0.00 C ATOM 424 OE1 GLN A 31 1.264 10.340 -4.281 1.00 0.00 O ATOM 425 NE2 GLN A 31 0.766 8.698 -5.729 1.00 0.00 N ATOM 0 H GLN A 31 -0.322 5.936 -2.466 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.552 8.106 -1.376 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.323 7.334 -4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -1.693 8.948 -3.738 1.00 0.00 H new ATOM 0 HG2 GLN A 31 0.522 8.822 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.882 7.396 -3.377 1.00 0.00 H new ATOM 0 HE21 GLN A 31 0.395 7.758 -5.870 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.091 9.243 -6.528 1.00 0.00 H new ATOM 434 N THR A 32 -3.713 6.280 -3.071 1.00 0.00 N ATOM 435 CA THR A 32 -5.135 6.048 -3.287 1.00 0.00 C ATOM 436 C THR A 32 -5.927 6.243 -1.999 1.00 0.00 C ATOM 437 O THR A 32 -7.057 6.731 -2.021 1.00 0.00 O ATOM 438 CB THR A 32 -5.397 4.629 -3.828 1.00 0.00 C ATOM 439 OG1 THR A 32 -4.927 3.654 -2.891 1.00 0.00 O ATOM 440 CG2 THR A 32 -4.709 4.425 -5.169 1.00 0.00 C ATOM 0 H THR A 32 -3.102 5.590 -3.508 1.00 0.00 H new ATOM 0 HA THR A 32 -5.465 6.778 -4.026 1.00 0.00 H new ATOM 0 HB THR A 32 -6.471 4.510 -3.968 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.980 3.816 -2.697 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.908 3.416 -5.531 1.00 0.00 H new ATOM 0 HG22 THR A 32 -5.091 5.150 -5.888 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.634 4.562 -5.051 1.00 0.00 H new ATOM 448 N HIS A 33 -5.326 5.859 -0.877 1.00 0.00 N ATOM 449 CA HIS A 33 -5.975 5.993 0.422 1.00 0.00 C ATOM 450 C HIS A 33 -6.244 7.460 0.746 1.00 0.00 C ATOM 451 O HIS A 33 -7.293 7.803 1.290 1.00 0.00 O ATOM 452 CB HIS A 33 -5.109 5.367 1.516 1.00 0.00 C ATOM 453 CG HIS A 33 -5.182 3.872 1.555 1.00 0.00 C ATOM 454 ND1 HIS A 33 -6.192 3.184 2.194 1.00 0.00 N ATOM 455 CD2 HIS A 33 -4.364 2.932 1.028 1.00 0.00 C ATOM 456 CE1 HIS A 33 -5.991 1.886 2.060 1.00 0.00 C ATOM 457 NE2 HIS A 33 -4.888 1.706 1.356 1.00 0.00 N ATOM 0 H HIS A 33 -4.391 5.453 -0.842 1.00 0.00 H new ATOM 0 HA HIS A 33 -6.929 5.468 0.380 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -4.072 5.668 1.364 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -5.418 5.763 2.483 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -6.973 3.611 2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.466 3.112 0.456 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.621 1.104 2.458 1.00 0.00 H new ATOM 465 N ALA A 34 -5.288 8.320 0.409 1.00 0.00 N ATOM 466 CA ALA A 34 -5.422 9.749 0.663 1.00 0.00 C ATOM 467 C ALA A 34 -6.738 10.284 0.108 1.00 0.00 C ATOM 468 O ALA A 34 -7.377 11.139 0.719 1.00 0.00 O ATOM 469 CB ALA A 34 -4.247 10.505 0.061 1.00 0.00 C ATOM 0 H ALA A 34 -4.413 8.052 -0.040 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.424 9.902 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.361 11.571 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -3.318 10.150 0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -4.219 10.336 -1.016 1.00 0.00 H new ATOM 475 N GLU A 35 -7.135 9.776 -1.055 1.00 0.00 N ATOM 476 CA GLU A 35 -8.374 10.205 -1.692 1.00 0.00 C ATOM 477 C GLU A 35 -9.490 9.193 -1.450 1.00 0.00 C ATOM 478 O GLU A 35 -9.258 8.121 -0.892 1.00 0.00 O ATOM 479 CB GLU A 35 -8.161 10.396 -3.195 1.00 0.00 C ATOM 480 CG GLU A 35 -9.058 11.459 -3.807 1.00 0.00 C ATOM 481 CD GLU A 35 -8.565 11.929 -5.162 1.00 0.00 C ATOM 482 OE1 GLU A 35 -8.501 11.096 -6.091 1.00 0.00 O ATOM 483 OE2 GLU A 35 -8.243 13.128 -5.294 1.00 0.00 O ATOM 0 H GLU A 35 -6.617 9.068 -1.574 1.00 0.00 H new ATOM 0 HA GLU A 35 -8.669 11.157 -1.250 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.120 10.664 -3.375 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.338 9.447 -3.702 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -10.068 11.062 -3.910 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.118 12.312 -3.131 1.00 0.00 H new ATOM 490 N GLU A 36 -10.701 9.543 -1.872 1.00 0.00 N ATOM 491 CA GLU A 36 -11.852 8.665 -1.700 1.00 0.00 C ATOM 492 C GLU A 36 -12.107 8.386 -0.221 1.00 0.00 C ATOM 493 O GLU A 36 -12.664 7.349 0.140 1.00 0.00 O ATOM 494 CB GLU A 36 -11.635 7.349 -2.449 1.00 0.00 C ATOM 495 CG GLU A 36 -12.926 6.624 -2.793 1.00 0.00 C ATOM 496 CD GLU A 36 -12.689 5.361 -3.598 1.00 0.00 C ATOM 497 OE1 GLU A 36 -11.567 4.818 -3.534 1.00 0.00 O ATOM 498 OE2 GLU A 36 -13.627 4.916 -4.292 1.00 0.00 O ATOM 0 H GLU A 36 -10.910 10.428 -2.335 1.00 0.00 H new ATOM 0 HA GLU A 36 -12.726 9.169 -2.113 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -11.085 7.550 -3.368 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -11.011 6.694 -1.841 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -13.452 6.370 -1.873 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -13.575 7.294 -3.357 1.00 0.00 H new ATOM 505 N LYS A 37 -11.694 9.319 0.630 1.00 0.00 N ATOM 506 CA LYS A 37 -11.877 9.176 2.070 1.00 0.00 C ATOM 507 C LYS A 37 -13.327 9.439 2.463 1.00 0.00 C ATOM 508 O LYS A 37 -14.053 10.176 1.795 1.00 0.00 O ATOM 509 CB LYS A 37 -10.952 10.136 2.820 1.00 0.00 C ATOM 510 CG LYS A 37 -11.470 11.563 2.874 1.00 0.00 C ATOM 511 CD LYS A 37 -10.430 12.513 3.443 1.00 0.00 C ATOM 512 CE LYS A 37 -10.433 12.497 4.964 1.00 0.00 C ATOM 513 NZ LYS A 37 -9.928 13.777 5.533 1.00 0.00 N ATOM 0 H LYS A 37 -11.230 10.182 0.348 1.00 0.00 H new ATOM 0 HA LYS A 37 -11.625 8.151 2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.811 9.771 3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.973 10.132 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.751 11.887 1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.372 11.601 3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.442 12.234 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.627 13.525 3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.446 12.314 5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.815 11.673 5.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.946 13.726 6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.953 13.939 5.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.533 14.561 5.214 1.00 0.00 H new ATOM 527 N PRO A 38 -13.761 8.825 3.574 1.00 0.00 N ATOM 528 CA PRO A 38 -15.127 8.979 4.082 1.00 0.00 C ATOM 529 C PRO A 38 -15.385 10.376 4.636 1.00 0.00 C ATOM 530 O PRO A 38 -14.491 11.222 4.654 1.00 0.00 O ATOM 531 CB PRO A 38 -15.210 7.937 5.199 1.00 0.00 C ATOM 532 CG PRO A 38 -13.802 7.746 5.645 1.00 0.00 C ATOM 533 CD PRO A 38 -12.951 7.932 4.419 1.00 0.00 C ATOM 0 HA PRO A 38 -15.871 8.842 3.298 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -15.841 8.284 6.018 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -15.641 7.003 4.838 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -13.536 8.467 6.418 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.659 6.754 6.072 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -11.986 8.376 4.663 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.749 6.983 3.922 1.00 0.00 H new ATOM 541 N SER A 39 -16.613 10.612 5.088 1.00 0.00 N ATOM 542 CA SER A 39 -16.988 11.908 5.640 1.00 0.00 C ATOM 543 C SER A 39 -16.412 12.089 7.041 1.00 0.00 C ATOM 544 O SER A 39 -15.533 12.921 7.259 1.00 0.00 O ATOM 545 CB SER A 39 -18.512 12.046 5.681 1.00 0.00 C ATOM 546 OG SER A 39 -19.072 11.895 4.388 1.00 0.00 O ATOM 0 H SER A 39 -17.365 9.922 5.083 1.00 0.00 H new ATOM 0 HA SER A 39 -16.577 12.684 4.994 1.00 0.00 H new ATOM 0 HB2 SER A 39 -18.930 11.296 6.352 1.00 0.00 H new ATOM 0 HB3 SER A 39 -18.781 13.022 6.086 1.00 0.00 H new ATOM 0 HG SER A 39 -20.046 11.986 4.441 1.00 0.00 H new ATOM 552 N GLY A 40 -16.916 11.303 7.988 1.00 0.00 N ATOM 553 CA GLY A 40 -16.440 11.392 9.356 1.00 0.00 C ATOM 554 C GLY A 40 -14.960 11.710 9.436 1.00 0.00 C ATOM 555 O GLY A 40 -14.160 11.251 8.620 1.00 0.00 O ATOM 0 H GLY A 40 -17.645 10.607 7.832 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -17.003 12.162 9.884 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -16.634 10.449 9.867 1.00 0.00 H new ATOM 559 N PRO A 41 -14.577 12.514 10.438 1.00 0.00 N ATOM 560 CA PRO A 41 -13.181 12.912 10.645 1.00 0.00 C ATOM 561 C PRO A 41 -12.311 11.750 11.114 1.00 0.00 C ATOM 562 O PRO A 41 -12.734 10.939 11.937 1.00 0.00 O ATOM 563 CB PRO A 41 -13.275 13.983 11.733 1.00 0.00 C ATOM 564 CG PRO A 41 -14.532 13.668 12.468 1.00 0.00 C ATOM 565 CD PRO A 41 -15.477 13.098 11.447 1.00 0.00 C ATOM 0 HA PRO A 41 -12.716 13.262 9.723 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -12.410 13.951 12.396 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -13.309 14.983 11.302 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -14.347 12.953 13.270 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -14.949 14.563 12.929 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -16.134 12.345 11.883 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -16.117 13.869 11.017 1.00 0.00 H new ATOM 573 N SER A 42 -11.094 11.677 10.585 1.00 0.00 N ATOM 574 CA SER A 42 -10.166 10.613 10.948 1.00 0.00 C ATOM 575 C SER A 42 -9.802 10.690 12.427 1.00 0.00 C ATOM 576 O SER A 42 -9.510 11.765 12.951 1.00 0.00 O ATOM 577 CB SER A 42 -8.899 10.699 10.094 1.00 0.00 C ATOM 578 OG SER A 42 -8.300 11.979 10.198 1.00 0.00 O ATOM 0 H SER A 42 -10.728 12.342 9.904 1.00 0.00 H new ATOM 0 HA SER A 42 -10.657 9.658 10.762 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.190 9.935 10.412 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.144 10.492 9.052 1.00 0.00 H new ATOM 0 HG SER A 42 -7.492 12.008 9.645 1.00 0.00 H new ATOM 584 N SER A 43 -9.821 9.541 13.096 1.00 0.00 N ATOM 585 CA SER A 43 -9.497 9.478 14.516 1.00 0.00 C ATOM 586 C SER A 43 -8.372 8.480 14.772 1.00 0.00 C ATOM 587 O SER A 43 -8.591 7.414 15.345 1.00 0.00 O ATOM 588 CB SER A 43 -10.735 9.087 15.326 1.00 0.00 C ATOM 589 OG SER A 43 -11.265 7.850 14.883 1.00 0.00 O ATOM 0 H SER A 43 -10.057 8.642 12.677 1.00 0.00 H new ATOM 0 HA SER A 43 -9.162 10.466 14.832 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.475 9.017 16.382 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.493 9.865 15.235 1.00 0.00 H new ATOM 0 HG SER A 43 -10.597 7.144 15.008 1.00 0.00 H new ATOM 595 N GLY A 44 -7.165 8.836 14.343 1.00 0.00 N ATOM 596 CA GLY A 44 -6.022 7.962 14.534 1.00 0.00 C ATOM 597 C GLY A 44 -5.633 7.229 13.266 1.00 0.00 C ATOM 598 O GLY A 44 -4.441 7.072 13.006 1.00 0.00 O ATOM 0 H GLY A 44 -6.958 9.714 13.867 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.174 8.550 14.885 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.250 7.236 15.314 1.00 0.00 H new TER 602 GLY A 44 HETATM 603 ZN ZN A 201 -3.485 -0.002 0.615 1.00 0.00 ZN