USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 343 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 Set 1.1: A 32 SER OG : rot 132:sc= 0.646 USER MOD Set 1.2: A 44 THR OG1 : rot -116:sc= -0.992 USER MOD Single : A 1 LYS N :NH3+ -106:sc= 0.0884 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= 1.22 (180deg=1.13) USER MOD Single : A 2 THR OG1 : rot 171:sc= -6.41! USER MOD Single : A 5 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.0025) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.116) USER MOD Single : A 19 ASN : amide:sc= -8.66! K(o=-8.7!,f=-0.75) USER MOD Single : A 21 ASN : amide:sc= -2.56 K(o=-2.6,f=-0.35) USER MOD Single : A 22 LYS NZ :NH3+ -155:sc= -1.11 (180deg=-2.39!) USER MOD Single : A 23 HIS : no HE2:sc= -1.62 K(o=-1.6,f=-3.5) USER MOD Single : A 26 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.12) USER MOD Single : A 27 ASN : amide:sc= -0.576 X(o=-0.58,f=-0.54) USER MOD Single : A 29 HIS : no HE2:sc= 0.851 K(o=0.85,f=-3.4!) USER MOD Single : A 45 ASN : amide:sc= -5.57! C(o=-5.6!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.331 6.393 6.407 1.00 0.00 N ATOM 2 CA LYS A 1 11.459 5.668 5.451 1.00 0.00 C ATOM 3 C LYS A 1 11.903 5.904 4.016 1.00 0.00 C ATOM 4 O LYS A 1 12.716 6.785 3.732 1.00 0.00 O ATOM 5 CB LYS A 1 10.002 6.131 5.574 1.00 0.00 C ATOM 6 CG LYS A 1 9.273 5.647 6.811 1.00 0.00 C ATOM 7 CD LYS A 1 7.892 6.281 6.903 1.00 0.00 C ATOM 8 CE LYS A 1 7.086 5.740 8.074 1.00 0.00 C ATOM 9 NZ LYS A 1 6.634 4.342 7.845 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 12.956 5.716 6.889 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.906 7.090 5.892 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.743 6.882 7.111 1.00 0.00 H new ATOM 0 HA LYS A 1 11.537 4.609 5.696 1.00 0.00 H new ATOM 0 HB2 LYS A 1 9.982 7.221 5.563 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.455 5.793 4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.179 4.561 6.783 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.852 5.894 7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.996 7.361 7.005 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.349 6.099 5.976 1.00 0.00 H new ATOM 0 HE2 LYS A 1 7.691 5.781 8.980 1.00 0.00 H new ATOM 0 HE3 LYS A 1 6.218 6.378 8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.903 4.095 8.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.241 4.257 6.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.442 3.695 7.947 1.00 0.00 H new ATOM 25 N THR A 2 11.363 5.092 3.124 1.00 0.00 N ATOM 26 CA THR A 2 11.456 5.327 1.695 1.00 0.00 C ATOM 27 C THR A 2 10.122 5.872 1.208 1.00 0.00 C ATOM 28 O THR A 2 9.219 6.080 2.019 1.00 0.00 O ATOM 29 CB THR A 2 11.842 4.072 0.893 1.00 0.00 C ATOM 30 OG1 THR A 2 10.857 3.059 1.063 1.00 0.00 O ATOM 31 CG2 THR A 2 13.201 3.548 1.323 1.00 0.00 C ATOM 0 H THR A 2 10.846 4.248 3.372 1.00 0.00 H new ATOM 0 HA THR A 2 12.258 6.046 1.529 1.00 0.00 H new ATOM 0 HB THR A 2 11.897 4.347 -0.160 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.033 2.324 0.440 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.450 2.661 0.741 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.957 4.316 1.156 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.173 3.291 2.382 1.00 0.00 H new ATOM 39 N CYS A 3 10.022 6.152 -0.077 1.00 0.00 N ATOM 40 CA CYS A 3 8.818 6.749 -0.655 1.00 0.00 C ATOM 41 C CYS A 3 7.571 5.983 -0.207 1.00 0.00 C ATOM 42 O CYS A 3 7.375 4.815 -0.554 1.00 0.00 O ATOM 43 CB CYS A 3 8.917 6.746 -2.182 1.00 0.00 C ATOM 44 SG CYS A 3 10.519 7.349 -2.806 1.00 0.00 S ATOM 0 H CYS A 3 10.765 5.976 -0.753 1.00 0.00 H new ATOM 0 HA CYS A 3 8.736 7.778 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.752 5.732 -2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.120 7.366 -2.591 1.00 0.00 H new ATOM 49 N GLU A 4 6.739 6.644 0.573 1.00 0.00 N ATOM 50 CA GLU A 4 5.581 6.005 1.166 1.00 0.00 C ATOM 51 C GLU A 4 4.339 6.837 0.917 1.00 0.00 C ATOM 52 O GLU A 4 4.416 8.062 0.819 1.00 0.00 O ATOM 53 CB GLU A 4 5.798 5.846 2.673 1.00 0.00 C ATOM 54 CG GLU A 4 4.605 5.264 3.419 1.00 0.00 C ATOM 55 CD GLU A 4 4.735 5.429 4.920 1.00 0.00 C ATOM 56 OE1 GLU A 4 5.039 4.435 5.615 1.00 0.00 O ATOM 57 OE2 GLU A 4 4.547 6.556 5.414 1.00 0.00 O1- ATOM 0 H GLU A 4 6.845 7.630 0.812 1.00 0.00 H new ATOM 0 HA GLU A 4 5.447 5.024 0.711 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.663 5.204 2.838 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.038 6.820 3.099 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.692 5.753 3.079 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.509 4.205 3.178 1.00 0.00 H new ATOM 64 N ASN A 5 3.202 6.175 0.793 1.00 0.00 N ATOM 65 CA ASN A 5 1.938 6.880 0.741 1.00 0.00 C ATOM 66 C ASN A 5 0.837 6.023 1.311 1.00 0.00 C ATOM 67 O ASN A 5 0.908 4.792 1.298 1.00 0.00 O ATOM 68 CB ASN A 5 1.574 7.303 -0.682 1.00 0.00 C ATOM 69 CG ASN A 5 1.101 6.152 -1.547 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.896 5.477 -2.197 1.00 0.00 O ATOM 71 ND2 ASN A 5 -0.204 5.924 -1.555 1.00 0.00 N ATOM 0 H ASN A 5 3.130 5.160 0.727 1.00 0.00 H new ATOM 0 HA ASN A 5 2.049 7.783 1.341 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.792 8.062 -0.639 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.443 7.766 -1.149 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -0.585 5.163 -2.116 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.827 6.510 -1.000 1.00 0.00 H new ATOM 78 N LEU A 6 -0.170 6.692 1.823 1.00 0.00 N ATOM 79 CA LEU A 6 -1.338 6.024 2.346 1.00 0.00 C ATOM 80 C LEU A 6 -2.336 5.871 1.218 1.00 0.00 C ATOM 81 O LEU A 6 -2.787 6.859 0.643 1.00 0.00 O ATOM 82 CB LEU A 6 -1.948 6.819 3.503 1.00 0.00 C ATOM 83 CG LEU A 6 -2.455 5.975 4.681 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.233 6.831 5.661 1.00 0.00 C ATOM 85 CD2 LEU A 6 -3.314 4.844 4.197 1.00 0.00 C ATOM 0 H LEU A 6 -0.203 7.709 1.888 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.062 5.045 2.737 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.201 7.520 3.874 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.778 7.412 3.118 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.586 5.560 5.191 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.582 6.212 6.487 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.588 7.620 6.047 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.089 7.277 5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.661 4.260 5.049 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.172 5.244 3.657 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.733 4.205 3.532 1.00 0.00 H new ATOM 97 N SER A 7 -2.646 4.639 0.886 1.00 0.00 N ATOM 98 CA SER A 7 -3.498 4.357 -0.238 1.00 0.00 C ATOM 99 C SER A 7 -4.960 4.557 0.130 1.00 0.00 C ATOM 100 O SER A 7 -5.397 4.175 1.219 1.00 0.00 O ATOM 101 CB SER A 7 -3.248 2.935 -0.715 1.00 0.00 C ATOM 102 OG SER A 7 -1.861 2.700 -0.903 1.00 0.00 O ATOM 0 H SER A 7 -2.316 3.813 1.385 1.00 0.00 H new ATOM 0 HA SER A 7 -3.265 5.049 -1.047 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.645 2.228 0.013 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.780 2.762 -1.650 1.00 0.00 H new ATOM 0 HG SER A 7 -1.724 1.779 -1.208 1.00 0.00 H new ATOM 108 N GLY A 8 -5.697 5.179 -0.770 1.00 0.00 N ATOM 109 CA GLY A 8 -7.106 5.404 -0.552 1.00 0.00 C ATOM 110 C GLY A 8 -7.603 6.599 -1.321 1.00 0.00 C ATOM 111 O GLY A 8 -7.226 6.794 -2.477 1.00 0.00 O ATOM 0 H GLY A 8 -5.341 5.536 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.667 4.519 -0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.291 5.553 0.512 1.00 0.00 H new ATOM 115 N THR A 9 -8.445 7.404 -0.692 1.00 0.00 N ATOM 116 CA THR A 9 -9.013 8.565 -1.353 1.00 0.00 C ATOM 117 C THR A 9 -7.952 9.645 -1.590 1.00 0.00 C ATOM 118 O THR A 9 -7.874 10.209 -2.682 1.00 0.00 O ATOM 119 CB THR A 9 -10.218 9.140 -0.569 1.00 0.00 C ATOM 120 OG1 THR A 9 -10.742 10.295 -1.240 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.834 9.506 0.857 1.00 0.00 C ATOM 0 H THR A 9 -8.749 7.274 0.273 1.00 0.00 H new ATOM 0 HA THR A 9 -9.380 8.232 -2.324 1.00 0.00 H new ATOM 0 HB THR A 9 -10.983 8.365 -0.527 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.504 10.649 -0.736 1.00 0.00 H new ATOM 0 HG21 THR A 9 -10.704 9.906 1.377 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.477 8.617 1.377 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.045 10.257 0.840 1.00 0.00 H new ATOM 129 N PHE A 10 -7.134 9.936 -0.581 1.00 0.00 N ATOM 130 CA PHE A 10 -6.041 10.867 -0.758 1.00 0.00 C ATOM 131 C PHE A 10 -4.816 10.087 -1.189 1.00 0.00 C ATOM 132 O PHE A 10 -4.686 8.916 -0.829 1.00 0.00 O ATOM 133 CB PHE A 10 -5.782 11.700 0.512 1.00 0.00 C ATOM 134 CG PHE A 10 -5.571 10.909 1.774 1.00 0.00 C ATOM 135 CD1 PHE A 10 -4.312 10.800 2.336 1.00 0.00 C ATOM 136 CD2 PHE A 10 -6.636 10.294 2.408 1.00 0.00 C ATOM 137 CE1 PHE A 10 -4.119 10.091 3.506 1.00 0.00 C ATOM 138 CE2 PHE A 10 -6.451 9.581 3.575 1.00 0.00 C ATOM 139 CZ PHE A 10 -5.190 9.479 4.125 1.00 0.00 C ATOM 0 H PHE A 10 -7.212 9.541 0.356 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.300 11.589 -1.532 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.904 12.323 0.344 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.626 12.373 0.663 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.470 11.275 1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -7.626 10.373 1.984 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.131 10.016 3.936 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.292 9.104 4.057 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.041 8.921 5.038 1.00 0.00 H new ATOM 149 N LYS A 11 -3.942 10.717 -1.970 1.00 0.00 N ATOM 150 CA LYS A 11 -2.773 10.036 -2.522 1.00 0.00 C ATOM 151 C LYS A 11 -3.223 8.993 -3.548 1.00 0.00 C ATOM 152 O LYS A 11 -4.301 9.123 -4.134 1.00 0.00 O ATOM 153 CB LYS A 11 -1.956 9.383 -1.396 1.00 0.00 C ATOM 154 CG LYS A 11 -1.422 10.377 -0.380 1.00 0.00 C ATOM 155 CD LYS A 11 -1.370 9.780 1.019 1.00 0.00 C ATOM 156 CE LYS A 11 -0.391 10.525 1.913 1.00 0.00 C ATOM 157 NZ LYS A 11 -0.651 11.991 1.945 1.00 0.00 N1+ ATOM 0 H LYS A 11 -4.021 11.699 -2.235 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.134 10.764 -3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.580 8.651 -0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.120 8.838 -1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.423 10.698 -0.676 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.054 11.265 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.364 9.810 1.464 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.080 8.731 0.956 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.452 10.126 2.926 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.625 10.347 1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.037 12.437 2.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.451 12.399 1.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.647 12.162 2.192 1.00 0.00 H new ATOM 171 N GLY A 12 -2.407 7.979 -3.781 1.00 0.00 N ATOM 172 CA GLY A 12 -2.793 6.930 -4.704 1.00 0.00 C ATOM 173 C GLY A 12 -3.657 5.870 -4.047 1.00 0.00 C ATOM 174 O GLY A 12 -3.547 5.636 -2.847 1.00 0.00 O ATOM 0 H GLY A 12 -1.489 7.862 -3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.335 7.368 -5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.898 6.462 -5.113 1.00 0.00 H new ATOM 178 N PRO A 13 -4.548 5.224 -4.813 1.00 0.00 N ATOM 179 CA PRO A 13 -5.365 4.114 -4.324 1.00 0.00 C ATOM 180 C PRO A 13 -4.636 2.775 -4.453 1.00 0.00 C ATOM 181 O PRO A 13 -3.419 2.744 -4.660 1.00 0.00 O ATOM 182 CB PRO A 13 -6.568 4.167 -5.257 1.00 0.00 C ATOM 183 CG PRO A 13 -6.008 4.640 -6.556 1.00 0.00 C ATOM 184 CD PRO A 13 -4.850 5.547 -6.219 1.00 0.00 C ATOM 0 HA PRO A 13 -5.617 4.197 -3.267 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.036 3.188 -5.359 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.332 4.848 -4.882 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.677 3.799 -7.165 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.763 5.174 -7.133 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.993 5.359 -6.866 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.116 6.597 -6.340 1.00 0.00 H new ATOM 192 N CYS A 14 -5.374 1.674 -4.349 1.00 0.00 N ATOM 193 CA CYS A 14 -4.769 0.350 -4.407 1.00 0.00 C ATOM 194 C CYS A 14 -5.836 -0.734 -4.605 1.00 0.00 C ATOM 195 O CYS A 14 -6.149 -1.097 -5.738 1.00 0.00 O ATOM 196 CB CYS A 14 -3.946 0.080 -3.139 1.00 0.00 C ATOM 197 SG CYS A 14 -2.306 -0.658 -3.444 1.00 0.00 S ATOM 0 H CYS A 14 -6.386 1.673 -4.225 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.099 0.319 -5.266 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.814 1.018 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.514 -0.584 -2.487 1.00 0.00 H new ATOM 202 N ILE A 15 -6.420 -1.224 -3.507 1.00 0.00 N ATOM 203 CA ILE A 15 -7.393 -2.321 -3.566 1.00 0.00 C ATOM 204 C ILE A 15 -8.388 -2.234 -2.408 1.00 0.00 C ATOM 205 O ILE A 15 -8.026 -1.854 -1.300 1.00 0.00 O ATOM 206 CB ILE A 15 -6.708 -3.700 -3.486 1.00 0.00 C ATOM 207 CG1 ILE A 15 -5.804 -3.752 -2.258 1.00 0.00 C ATOM 208 CG2 ILE A 15 -5.925 -4.008 -4.755 1.00 0.00 C ATOM 209 CD1 ILE A 15 -5.234 -5.116 -1.988 1.00 0.00 C ATOM 0 H ILE A 15 -6.236 -0.878 -2.565 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.907 -2.220 -4.522 1.00 0.00 H new ATOM 0 HB ILE A 15 -7.478 -4.465 -3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.985 -3.045 -2.390 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.370 -3.425 -1.386 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.455 -4.987 -4.664 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.602 -4.008 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.156 -3.249 -4.901 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.602 -5.077 -1.101 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -6.046 -5.824 -1.824 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.640 -5.438 -2.843 1.00 0.00 H new ATOM 221 N PRO A 16 -9.646 -2.616 -2.628 1.00 0.00 N ATOM 222 CA PRO A 16 -10.681 -2.530 -1.607 1.00 0.00 C ATOM 223 C PRO A 16 -10.811 -3.796 -0.758 1.00 0.00 C ATOM 224 O PRO A 16 -11.747 -3.924 0.024 1.00 0.00 O ATOM 225 CB PRO A 16 -11.934 -2.323 -2.450 1.00 0.00 C ATOM 226 CG PRO A 16 -11.680 -3.099 -3.700 1.00 0.00 C ATOM 227 CD PRO A 16 -10.180 -3.147 -3.895 1.00 0.00 C ATOM 0 HA PRO A 16 -10.476 -1.747 -0.877 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.823 -2.684 -1.933 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.097 -1.267 -2.665 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.091 -4.105 -3.619 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -12.165 -2.625 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.833 -4.163 -4.081 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.867 -2.542 -4.746 1.00 0.00 H new ATOM 235 N ASP A 17 -9.866 -4.721 -0.894 1.00 0.00 N ATOM 236 CA ASP A 17 -9.991 -6.033 -0.252 1.00 0.00 C ATOM 237 C ASP A 17 -9.583 -6.011 1.223 1.00 0.00 C ATOM 238 O ASP A 17 -10.005 -6.866 1.997 1.00 0.00 O ATOM 239 CB ASP A 17 -9.154 -7.069 -1.001 1.00 0.00 C ATOM 240 CG ASP A 17 -9.588 -7.242 -2.441 1.00 0.00 C ATOM 241 OD1 ASP A 17 -9.005 -6.579 -3.322 1.00 0.00 O ATOM 242 OD2 ASP A 17 -10.508 -8.046 -2.700 1.00 0.00 O1- ATOM 0 H ASP A 17 -9.012 -4.593 -1.437 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.046 -6.304 -0.294 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.106 -6.770 -0.975 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.225 -8.028 -0.487 1.00 0.00 H new ATOM 247 N GLY A 18 -8.775 -5.033 1.618 1.00 0.00 N ATOM 248 CA GLY A 18 -8.441 -4.874 3.030 1.00 0.00 C ATOM 249 C GLY A 18 -7.168 -5.576 3.450 1.00 0.00 C ATOM 250 O GLY A 18 -6.671 -5.375 4.552 1.00 0.00 O ATOM 0 H GLY A 18 -8.346 -4.350 0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.346 -3.811 3.252 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.267 -5.253 3.632 1.00 0.00 H new ATOM 254 N ASN A 19 -6.616 -6.349 2.558 1.00 0.00 N ATOM 255 CA ASN A 19 -5.408 -7.115 2.817 1.00 0.00 C ATOM 256 C ASN A 19 -4.191 -6.334 2.353 1.00 0.00 C ATOM 257 O ASN A 19 -3.455 -6.769 1.469 1.00 0.00 O ATOM 258 CB ASN A 19 -5.500 -8.458 2.091 1.00 0.00 C ATOM 259 CG ASN A 19 -6.208 -8.347 0.746 1.00 0.00 C ATOM 260 OD1 ASN A 19 -6.875 -9.278 0.305 1.00 0.00 O ATOM 261 ND2 ASN A 19 -6.052 -7.209 0.081 1.00 0.00 N ATOM 0 H ASN A 19 -6.989 -6.473 1.617 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.308 -7.297 3.887 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.496 -8.854 1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.032 -9.172 2.720 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.494 -7.086 -0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -5.490 -6.458 0.481 1.00 0.00 H new ATOM 268 N CYS A 20 -4.000 -5.168 2.943 1.00 0.00 N ATOM 269 CA CYS A 20 -2.997 -4.249 2.491 1.00 0.00 C ATOM 270 C CYS A 20 -1.591 -4.808 2.614 1.00 0.00 C ATOM 271 O CYS A 20 -0.848 -4.824 1.627 1.00 0.00 O ATOM 272 CB CYS A 20 -3.135 -2.903 3.213 1.00 0.00 C ATOM 273 SG CYS A 20 -2.824 -2.895 4.999 1.00 0.00 S ATOM 0 H CYS A 20 -4.539 -4.842 3.745 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.165 -4.087 1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.450 -2.196 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.144 -2.529 3.043 1.00 0.00 H new ATOM 278 N ASN A 21 -1.242 -5.289 3.797 1.00 0.00 N ATOM 279 CA ASN A 21 0.124 -5.721 4.073 1.00 0.00 C ATOM 280 C ASN A 21 0.576 -6.814 3.123 1.00 0.00 C ATOM 281 O ASN A 21 1.629 -6.705 2.490 1.00 0.00 O ATOM 282 CB ASN A 21 0.263 -6.203 5.513 1.00 0.00 C ATOM 283 CG ASN A 21 0.414 -5.064 6.502 1.00 0.00 C ATOM 284 OD1 ASN A 21 0.981 -5.237 7.576 1.00 0.00 O ATOM 285 ND2 ASN A 21 -0.046 -3.887 6.128 1.00 0.00 N ATOM 0 H ASN A 21 -1.884 -5.391 4.583 1.00 0.00 H new ATOM 0 HA ASN A 21 0.765 -4.853 3.922 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.612 -6.795 5.779 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.128 -6.861 5.589 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.064 -3.079 6.740 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.512 -3.785 5.226 1.00 0.00 H new ATOM 292 N LYS A 22 -0.227 -7.854 3.010 1.00 0.00 N ATOM 293 CA LYS A 22 0.143 -9.004 2.211 1.00 0.00 C ATOM 294 C LYS A 22 0.121 -8.672 0.723 1.00 0.00 C ATOM 295 O LYS A 22 0.890 -9.244 -0.043 1.00 0.00 O ATOM 296 CB LYS A 22 -0.790 -10.184 2.503 1.00 0.00 C ATOM 297 CG LYS A 22 -2.173 -10.037 1.889 1.00 0.00 C ATOM 298 CD LYS A 22 -3.048 -11.258 2.124 1.00 0.00 C ATOM 299 CE LYS A 22 -3.740 -11.236 3.484 1.00 0.00 C ATOM 300 NZ LYS A 22 -2.786 -11.297 4.624 1.00 0.00 N1+ ATOM 0 H LYS A 22 -1.139 -7.926 3.461 1.00 0.00 H new ATOM 0 HA LYS A 22 1.161 -9.284 2.482 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.332 -11.099 2.129 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.892 -10.297 3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.662 -9.158 2.309 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.075 -9.866 0.817 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.802 -11.316 1.339 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.437 -12.157 2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.338 -10.328 3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.429 -12.078 3.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.265 -11.696 5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.978 -11.899 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.448 -10.339 4.845 1.00 0.00 H new ATOM 314 N HIS A 23 -0.736 -7.742 0.307 1.00 0.00 N ATOM 315 CA HIS A 23 -0.848 -7.426 -1.111 1.00 0.00 C ATOM 316 C HIS A 23 0.451 -6.825 -1.620 1.00 0.00 C ATOM 317 O HIS A 23 0.998 -7.282 -2.617 1.00 0.00 O ATOM 318 CB HIS A 23 -2.009 -6.481 -1.404 1.00 0.00 C ATOM 319 CG HIS A 23 -2.346 -6.412 -2.864 1.00 0.00 C ATOM 320 ND1 HIS A 23 -1.967 -5.371 -3.683 1.00 0.00 N ATOM 321 CD2 HIS A 23 -3.042 -7.269 -3.650 1.00 0.00 C ATOM 322 CE1 HIS A 23 -2.416 -5.589 -4.905 1.00 0.00 C ATOM 323 NE2 HIS A 23 -3.070 -6.734 -4.912 1.00 0.00 N ATOM 0 H HIS A 23 -1.351 -7.205 0.919 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.048 -8.361 -1.634 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.887 -6.808 -0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.759 -5.483 -1.046 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.424 -4.558 -3.391 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.491 -8.201 -3.340 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.272 -4.939 -5.756 1.00 0.00 H new ATOM 332 N CYS A 24 0.965 -5.825 -0.927 1.00 0.00 N ATOM 333 CA CYS A 24 2.246 -5.263 -1.303 1.00 0.00 C ATOM 334 C CYS A 24 3.316 -6.336 -1.223 1.00 0.00 C ATOM 335 O CYS A 24 3.925 -6.664 -2.221 1.00 0.00 O ATOM 336 CB CYS A 24 2.628 -4.080 -0.411 1.00 0.00 C ATOM 337 SG CYS A 24 2.025 -2.446 -0.976 1.00 0.00 S ATOM 0 H CYS A 24 0.524 -5.393 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 24 2.166 -4.895 -2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.243 -4.264 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.715 -4.041 -0.333 1.00 0.00 H new ATOM 342 N ARG A 25 3.493 -6.920 -0.047 1.00 0.00 N ATOM 343 CA ARG A 25 4.620 -7.791 0.218 1.00 0.00 C ATOM 344 C ARG A 25 4.649 -9.089 -0.567 1.00 0.00 C ATOM 345 O ARG A 25 5.717 -9.532 -0.979 1.00 0.00 O ATOM 346 CB ARG A 25 4.722 -8.048 1.703 1.00 0.00 C ATOM 347 CG ARG A 25 5.574 -6.982 2.315 1.00 0.00 C ATOM 348 CD ARG A 25 4.777 -5.713 2.458 1.00 0.00 C ATOM 349 NE ARG A 25 3.962 -5.743 3.672 1.00 0.00 N ATOM 350 CZ ARG A 25 4.459 -5.592 4.905 1.00 0.00 C ATOM 351 NH1 ARG A 25 5.755 -5.354 5.082 1.00 0.00 N1+ ATOM 352 NH2 ARG A 25 3.665 -5.690 5.963 1.00 0.00 N ATOM 0 H ARG A 25 2.861 -6.802 0.745 1.00 0.00 H new ATOM 0 HA ARG A 25 5.497 -7.252 -0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.731 -8.046 2.156 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.155 -9.031 1.888 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.935 -7.307 3.291 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.452 -6.803 1.694 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.451 -4.857 2.489 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.135 -5.582 1.587 1.00 0.00 H new ATOM 0 HE ARG A 25 2.957 -5.887 3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.376 -5.286 4.276 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.129 -5.240 6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.671 -5.881 5.839 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.049 -5.574 6.901 1.00 0.00 H new ATOM 366 N ASN A 26 3.510 -9.693 -0.780 1.00 0.00 N ATOM 367 CA ASN A 26 3.470 -10.956 -1.511 1.00 0.00 C ATOM 368 C ASN A 26 3.578 -10.716 -3.006 1.00 0.00 C ATOM 369 O ASN A 26 4.265 -11.447 -3.715 1.00 0.00 O ATOM 370 CB ASN A 26 2.199 -11.750 -1.202 1.00 0.00 C ATOM 371 CG ASN A 26 2.262 -12.449 0.139 1.00 0.00 C ATOM 372 OD1 ASN A 26 2.694 -13.596 0.242 1.00 0.00 O ATOM 373 ND2 ASN A 26 1.836 -11.755 1.170 1.00 0.00 N ATOM 0 H ASN A 26 2.603 -9.346 -0.467 1.00 0.00 H new ATOM 0 HA ASN A 26 4.326 -11.545 -1.181 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.342 -11.077 -1.217 1.00 0.00 H new ATOM 0 HB3 ASN A 26 2.037 -12.490 -1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.855 -12.165 2.104 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.486 -10.806 1.037 1.00 0.00 H new ATOM 380 N ASN A 27 2.914 -9.673 -3.476 1.00 0.00 N ATOM 381 CA ASN A 27 2.818 -9.424 -4.906 1.00 0.00 C ATOM 382 C ASN A 27 4.008 -8.619 -5.427 1.00 0.00 C ATOM 383 O ASN A 27 4.657 -9.021 -6.395 1.00 0.00 O ATOM 384 CB ASN A 27 1.497 -8.723 -5.234 1.00 0.00 C ATOM 385 CG ASN A 27 0.291 -9.568 -4.857 1.00 0.00 C ATOM 386 OD1 ASN A 27 -0.180 -10.389 -5.642 1.00 0.00 O ATOM 387 ND2 ASN A 27 -0.216 -9.377 -3.647 1.00 0.00 N ATOM 0 H ASN A 27 2.435 -8.987 -2.892 1.00 0.00 H new ATOM 0 HA ASN A 27 2.840 -10.388 -5.413 1.00 0.00 H new ATOM 0 HB2 ASN A 27 1.451 -7.771 -4.705 1.00 0.00 H new ATOM 0 HB3 ASN A 27 1.462 -8.497 -6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.023 -9.920 -3.341 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.201 -8.687 -3.022 1.00 0.00 H new ATOM 394 N GLU A 28 4.310 -7.493 -4.786 1.00 0.00 N ATOM 395 CA GLU A 28 5.393 -6.633 -5.258 1.00 0.00 C ATOM 396 C GLU A 28 6.571 -6.614 -4.276 1.00 0.00 C ATOM 397 O GLU A 28 7.702 -6.307 -4.653 1.00 0.00 O ATOM 398 CB GLU A 28 4.866 -5.210 -5.478 1.00 0.00 C ATOM 399 CG GLU A 28 5.833 -4.301 -6.221 1.00 0.00 C ATOM 400 CD GLU A 28 6.077 -4.740 -7.652 1.00 0.00 C ATOM 401 OE1 GLU A 28 5.378 -4.242 -8.558 1.00 0.00 O ATOM 402 OE2 GLU A 28 6.975 -5.581 -7.884 1.00 0.00 O1- ATOM 0 H GLU A 28 3.829 -7.158 -3.951 1.00 0.00 H new ATOM 0 HA GLU A 28 5.758 -7.038 -6.202 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.931 -5.262 -6.036 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.636 -4.765 -4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.441 -3.284 -6.221 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.783 -4.276 -5.687 1.00 0.00 H new ATOM 409 N HIS A 29 6.290 -6.952 -3.017 1.00 0.00 N ATOM 410 CA HIS A 29 7.293 -7.069 -1.975 1.00 0.00 C ATOM 411 C HIS A 29 7.884 -5.714 -1.633 1.00 0.00 C ATOM 412 O HIS A 29 9.084 -5.488 -1.781 1.00 0.00 O ATOM 413 CB HIS A 29 8.397 -8.071 -2.314 1.00 0.00 C ATOM 414 CG HIS A 29 9.047 -8.564 -1.064 1.00 0.00 C ATOM 415 ND1 HIS A 29 8.320 -9.155 -0.058 1.00 0.00 N ATOM 416 CD2 HIS A 29 10.311 -8.455 -0.599 1.00 0.00 C ATOM 417 CE1 HIS A 29 9.096 -9.373 0.977 1.00 0.00 C ATOM 418 NE2 HIS A 29 10.316 -8.965 0.678 1.00 0.00 N ATOM 0 H HIS A 29 5.343 -7.154 -2.695 1.00 0.00 H new ATOM 0 HA HIS A 29 6.777 -7.460 -1.098 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.979 -8.910 -2.870 1.00 0.00 H new ATOM 0 HB3 HIS A 29 9.140 -7.601 -2.958 1.00 0.00 H new ATOM 0 HD1 HIS A 29 7.328 -9.388 -0.109 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.157 -8.045 -1.130 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.789 -9.812 1.915 1.00 0.00 H new ATOM 427 N LEU A 30 7.031 -4.812 -1.168 1.00 0.00 N ATOM 428 CA LEU A 30 7.487 -3.493 -0.770 1.00 0.00 C ATOM 429 C LEU A 30 7.882 -3.487 0.701 1.00 0.00 C ATOM 430 O LEU A 30 7.864 -4.529 1.352 1.00 0.00 O ATOM 431 CB LEU A 30 6.430 -2.422 -1.037 1.00 0.00 C ATOM 432 CG LEU A 30 5.831 -2.410 -2.449 1.00 0.00 C ATOM 433 CD1 LEU A 30 5.105 -1.101 -2.704 1.00 0.00 C ATOM 434 CD2 LEU A 30 6.900 -2.631 -3.505 1.00 0.00 C ATOM 0 H LEU A 30 6.029 -4.969 -1.059 1.00 0.00 H new ATOM 0 HA LEU A 30 8.361 -3.254 -1.375 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.619 -2.552 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.873 -1.445 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 30 5.117 -3.231 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.685 -1.108 -3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.302 -0.983 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.806 -0.272 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.443 -2.617 -4.494 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.646 -1.839 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.380 -3.596 -3.341 1.00 0.00 H new ATOM 446 N LEU A 31 8.199 -2.319 1.233 1.00 0.00 N ATOM 447 CA LEU A 31 8.837 -2.244 2.546 1.00 0.00 C ATOM 448 C LEU A 31 7.820 -2.211 3.678 1.00 0.00 C ATOM 449 O LEU A 31 7.885 -3.023 4.601 1.00 0.00 O ATOM 450 CB LEU A 31 9.733 -1.010 2.604 1.00 0.00 C ATOM 451 CG LEU A 31 10.610 -0.828 1.370 1.00 0.00 C ATOM 452 CD1 LEU A 31 11.605 0.300 1.574 1.00 0.00 C ATOM 453 CD2 LEU A 31 11.332 -2.120 1.016 1.00 0.00 C ATOM 0 H LEU A 31 8.030 -1.418 0.787 1.00 0.00 H new ATOM 0 HA LEU A 31 9.436 -3.145 2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.109 -0.125 2.729 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.371 -1.077 3.485 1.00 0.00 H new ATOM 0 HG LEU A 31 9.959 -0.564 0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 31 12.219 0.410 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.068 1.230 1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.244 0.072 2.427 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.950 -1.961 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.964 -2.424 1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.600 -2.901 0.811 1.00 0.00 H new ATOM 465 N SER A 32 6.859 -1.304 3.603 1.00 0.00 N ATOM 466 CA SER A 32 5.834 -1.246 4.646 1.00 0.00 C ATOM 467 C SER A 32 4.591 -1.982 4.206 1.00 0.00 C ATOM 468 O SER A 32 3.837 -2.534 5.008 1.00 0.00 O ATOM 469 CB SER A 32 5.474 0.194 4.917 1.00 0.00 C ATOM 470 OG SER A 32 6.442 0.821 5.737 1.00 0.00 O ATOM 0 H SER A 32 6.762 -0.615 2.857 1.00 0.00 H new ATOM 0 HA SER A 32 6.229 -1.713 5.548 1.00 0.00 H new ATOM 0 HB2 SER A 32 5.389 0.733 3.974 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.498 0.242 5.401 1.00 0.00 H new ATOM 0 HG SER A 32 6.689 1.686 5.348 1.00 0.00 H new ATOM 476 N GLY A 33 4.415 -1.967 2.915 1.00 0.00 N ATOM 477 CA GLY A 33 3.500 -2.847 2.242 1.00 0.00 C ATOM 478 C GLY A 33 2.059 -2.758 2.671 1.00 0.00 C ATOM 479 O GLY A 33 1.352 -3.739 2.554 1.00 0.00 O ATOM 0 H GLY A 33 4.911 -1.332 2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.553 -2.644 1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.839 -3.872 2.389 1.00 0.00 H new ATOM 483 N ARG A 34 1.594 -1.620 3.140 1.00 0.00 N ATOM 484 CA ARG A 34 0.186 -1.517 3.465 1.00 0.00 C ATOM 485 C ARG A 34 -0.611 -1.053 2.216 1.00 0.00 C ATOM 486 O ARG A 34 -0.841 0.131 2.040 1.00 0.00 O ATOM 487 CB ARG A 34 -0.051 -0.553 4.648 1.00 0.00 C ATOM 488 CG ARG A 34 0.984 -0.558 5.759 1.00 0.00 C ATOM 489 CD ARG A 34 0.624 0.503 6.802 1.00 0.00 C ATOM 490 NE ARG A 34 -0.542 0.114 7.593 1.00 0.00 N ATOM 491 CZ ARG A 34 -1.140 0.897 8.490 1.00 0.00 C ATOM 492 NH1 ARG A 34 -0.659 2.105 8.760 1.00 0.00 N1+ ATOM 493 NH2 ARG A 34 -2.205 0.453 9.140 1.00 0.00 N ATOM 0 H ARG A 34 2.147 -0.779 3.301 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.167 -2.502 3.769 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.117 0.460 4.251 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.021 -0.788 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.026 -1.542 6.226 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.974 -0.358 5.349 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.475 0.665 7.464 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.424 1.451 6.302 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.924 -0.821 7.448 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.175 2.441 8.279 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.124 2.697 9.448 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.563 -0.484 8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.667 1.048 9.828 1.00 0.00 H new ATOM 507 N CYS A 35 -0.969 -1.978 1.312 1.00 0.00 N ATOM 508 CA CYS A 35 -1.781 -1.627 0.121 1.00 0.00 C ATOM 509 C CYS A 35 -3.296 -1.904 0.238 1.00 0.00 C ATOM 510 O CYS A 35 -3.730 -3.051 0.177 1.00 0.00 O ATOM 511 CB CYS A 35 -1.225 -2.332 -1.121 1.00 0.00 C ATOM 512 SG CYS A 35 -2.398 -2.461 -2.518 1.00 0.00 S ATOM 0 H CYS A 35 -0.716 -2.964 1.375 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.694 -0.544 0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.337 -1.797 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.905 -3.335 -0.840 1.00 0.00 H new ATOM 517 N ARG A 36 -4.101 -0.846 0.351 1.00 0.00 N ATOM 518 CA ARG A 36 -5.562 -0.944 0.181 1.00 0.00 C ATOM 519 C ARG A 36 -6.151 0.449 0.010 1.00 0.00 C ATOM 520 O ARG A 36 -5.516 1.433 0.359 1.00 0.00 O ATOM 521 CB ARG A 36 -6.265 -1.706 1.329 1.00 0.00 C ATOM 522 CG ARG A 36 -6.019 -1.150 2.716 1.00 0.00 C ATOM 523 CD ARG A 36 -6.409 -2.149 3.804 1.00 0.00 C ATOM 524 NE ARG A 36 -6.257 -1.577 5.146 1.00 0.00 N ATOM 525 CZ ARG A 36 -6.667 -2.163 6.279 1.00 0.00 C ATOM 526 NH1 ARG A 36 -7.187 -3.382 6.271 1.00 0.00 N1+ ATOM 527 NH2 ARG A 36 -6.536 -1.529 7.434 1.00 0.00 N ATOM 0 H ARG A 36 -3.769 0.095 0.560 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.742 -1.534 -0.718 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.338 -1.706 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.938 -2.745 1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.966 -0.890 2.822 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.589 -0.230 2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.443 -2.462 3.657 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.790 -3.042 3.717 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.806 -0.665 5.222 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.281 -3.891 5.392 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.493 -3.811 7.144 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.124 -0.596 7.460 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.847 -1.973 8.298 1.00 0.00 H new ATOM 541 N ASP A 37 -7.363 0.510 -0.534 1.00 0.00 N ATOM 542 CA ASP A 37 -7.984 1.772 -0.946 1.00 0.00 C ATOM 543 C ASP A 37 -9.294 2.032 -0.209 1.00 0.00 C ATOM 544 O ASP A 37 -9.443 3.064 0.443 1.00 0.00 O ATOM 545 CB ASP A 37 -8.226 1.758 -2.456 1.00 0.00 C ATOM 546 CG ASP A 37 -9.283 2.749 -2.896 1.00 0.00 C ATOM 547 OD1 ASP A 37 -9.065 3.967 -2.762 1.00 0.00 O ATOM 548 OD2 ASP A 37 -10.340 2.306 -3.393 1.00 0.00 O1- ATOM 0 H ASP A 37 -7.944 -0.311 -0.703 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.299 2.580 -0.688 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.291 1.981 -2.970 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -8.527 0.756 -2.761 1.00 0.00 H new ATOM 553 N ASP A 38 -10.251 1.106 -0.329 1.00 0.00 N ATOM 554 CA ASP A 38 -11.507 1.209 0.423 1.00 0.00 C ATOM 555 C ASP A 38 -11.190 1.297 1.905 1.00 0.00 C ATOM 556 O ASP A 38 -11.845 2.009 2.667 1.00 0.00 O ATOM 557 CB ASP A 38 -12.414 0.009 0.138 1.00 0.00 C ATOM 558 CG ASP A 38 -13.743 0.084 0.869 1.00 0.00 C ATOM 559 OD1 ASP A 38 -14.562 0.967 0.538 1.00 0.00 O ATOM 560 OD2 ASP A 38 -13.983 -0.753 1.763 1.00 0.00 O1- ATOM 0 H ASP A 38 -10.183 0.286 -0.932 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.040 2.107 0.110 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -12.598 -0.054 -0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.898 -0.907 0.427 1.00 0.00 H new ATOM 565 N PHE A 39 -10.159 0.568 2.294 1.00 0.00 N ATOM 566 CA PHE A 39 -9.554 0.721 3.596 1.00 0.00 C ATOM 567 C PHE A 39 -8.219 1.411 3.367 1.00 0.00 C ATOM 568 O PHE A 39 -7.727 1.395 2.250 1.00 0.00 O ATOM 569 CB PHE A 39 -9.353 -0.639 4.243 1.00 0.00 C ATOM 570 CG PHE A 39 -10.551 -1.543 4.152 1.00 0.00 C ATOM 571 CD1 PHE A 39 -11.634 -1.353 4.992 1.00 0.00 C ATOM 572 CD2 PHE A 39 -10.594 -2.585 3.228 1.00 0.00 C ATOM 573 CE1 PHE A 39 -12.739 -2.178 4.919 1.00 0.00 C ATOM 574 CE2 PHE A 39 -11.700 -3.410 3.154 1.00 0.00 C ATOM 575 CZ PHE A 39 -12.772 -3.207 4.000 1.00 0.00 C ATOM 0 H PHE A 39 -9.721 -0.146 1.712 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.186 1.305 4.265 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -8.502 -1.132 3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -9.097 -0.496 5.293 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.615 -0.550 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -9.757 -2.749 2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.577 -2.018 5.581 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.726 -4.214 2.434 1.00 0.00 H new ATOM 0 HZ PHE A 39 -13.636 -3.853 3.943 1.00 0.00 H new ATOM 585 N ARG A 40 -7.607 1.987 4.378 1.00 0.00 N ATOM 586 CA ARG A 40 -6.451 2.837 4.118 1.00 0.00 C ATOM 587 C ARG A 40 -5.192 2.282 4.764 1.00 0.00 C ATOM 588 O ARG A 40 -5.141 2.058 5.973 1.00 0.00 O ATOM 589 CB ARG A 40 -6.732 4.253 4.618 1.00 0.00 C ATOM 590 CG ARG A 40 -7.955 4.880 3.973 1.00 0.00 C ATOM 591 CD ARG A 40 -8.251 6.251 4.549 1.00 0.00 C ATOM 592 NE ARG A 40 -9.492 6.813 4.019 1.00 0.00 N ATOM 593 CZ ARG A 40 -10.019 7.965 4.429 1.00 0.00 C ATOM 594 NH1 ARG A 40 -9.399 8.691 5.352 1.00 0.00 N1+ ATOM 595 NH2 ARG A 40 -11.168 8.390 3.917 1.00 0.00 N ATOM 0 H ARG A 40 -7.873 1.892 5.358 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.279 2.861 3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.870 4.230 5.699 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.863 4.881 4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.797 4.963 2.898 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.817 4.230 4.119 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.320 6.181 5.635 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.424 6.924 4.325 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.983 6.292 3.292 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.517 8.367 5.749 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.805 9.573 5.664 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.648 7.834 3.209 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.571 9.273 4.232 1.00 0.00 H new ATOM 609 N CYS A 41 -4.190 2.031 3.933 1.00 0.00 N ATOM 610 CA CYS A 41 -2.903 1.528 4.391 1.00 0.00 C ATOM 611 C CYS A 41 -1.690 2.280 3.763 1.00 0.00 C ATOM 612 O CYS A 41 -1.739 2.661 2.594 1.00 0.00 O ATOM 613 CB CYS A 41 -2.883 0.042 4.105 1.00 0.00 C ATOM 614 SG CYS A 41 -3.340 -1.001 5.537 1.00 0.00 S ATOM 0 H CYS A 41 -4.246 2.170 2.924 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.793 1.710 5.460 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.567 -0.168 3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.885 -0.239 3.768 1.00 0.00 H new ATOM 619 N TRP A 42 -0.615 2.495 4.547 1.00 0.00 N ATOM 620 CA TRP A 42 0.645 3.118 4.046 1.00 0.00 C ATOM 621 C TRP A 42 1.624 2.080 3.444 1.00 0.00 C ATOM 622 O TRP A 42 2.286 1.357 4.182 1.00 0.00 O ATOM 623 CB TRP A 42 1.415 3.813 5.192 1.00 0.00 C ATOM 624 CG TRP A 42 0.755 5.003 5.829 1.00 0.00 C ATOM 625 CD1 TRP A 42 -0.030 5.007 6.947 1.00 0.00 C ATOM 626 CD2 TRP A 42 0.861 6.371 5.412 1.00 0.00 C ATOM 627 NE1 TRP A 42 -0.432 6.289 7.236 1.00 0.00 N ATOM 628 CE2 TRP A 42 0.097 7.144 6.306 1.00 0.00 C ATOM 629 CE3 TRP A 42 1.515 7.018 4.363 1.00 0.00 C ATOM 630 CZ2 TRP A 42 -0.026 8.528 6.178 1.00 0.00 C ATOM 631 CZ3 TRP A 42 1.391 8.384 4.237 1.00 0.00 C ATOM 632 CH2 TRP A 42 0.626 9.128 5.137 1.00 0.00 C ATOM 0 H TRP A 42 -0.586 2.248 5.536 1.00 0.00 H new ATOM 0 HA TRP A 42 0.327 3.827 3.281 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.606 3.074 5.970 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.385 4.128 4.807 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.296 4.131 7.520 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.029 6.560 8.018 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.110 6.455 3.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.615 9.104 6.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.895 8.889 3.426 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.548 10.197 5.008 1.00 0.00 H new ATOM 643 N CYS A 43 1.771 2.008 2.127 1.00 0.00 N ATOM 644 CA CYS A 43 2.789 1.113 1.564 1.00 0.00 C ATOM 645 C CYS A 43 4.026 1.916 1.152 1.00 0.00 C ATOM 646 O CYS A 43 3.934 2.934 0.455 1.00 0.00 O ATOM 647 CB CYS A 43 2.236 0.261 0.402 1.00 0.00 C ATOM 648 SG CYS A 43 3.319 -1.085 -0.169 1.00 0.00 S ATOM 0 H CYS A 43 1.224 2.534 1.446 1.00 0.00 H new ATOM 0 HA CYS A 43 3.085 0.406 2.339 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.284 -0.169 0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.029 0.920 -0.442 1.00 0.00 H new ATOM 653 N THR A 44 5.177 1.460 1.637 1.00 0.00 N ATOM 654 CA THR A 44 6.449 2.147 1.445 1.00 0.00 C ATOM 655 C THR A 44 7.350 1.371 0.496 1.00 0.00 C ATOM 656 O THR A 44 7.438 0.146 0.601 1.00 0.00 O ATOM 657 CB THR A 44 7.187 2.285 2.790 1.00 0.00 C ATOM 658 OG1 THR A 44 6.305 2.797 3.787 1.00 0.00 O ATOM 659 CG2 THR A 44 8.403 3.182 2.670 1.00 0.00 C ATOM 0 H THR A 44 5.253 0.598 2.177 1.00 0.00 H new ATOM 0 HA THR A 44 6.230 3.129 1.025 1.00 0.00 H new ATOM 0 HB THR A 44 7.528 1.292 3.082 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.628 3.670 4.092 1.00 0.00 H new ATOM 0 HG21 THR A 44 8.898 3.256 3.638 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.095 2.762 1.940 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.092 4.175 2.345 1.00 0.00 H new ATOM 667 N ASN A 45 8.014 2.093 -0.409 1.00 0.00 N ATOM 668 CA ASN A 45 8.999 1.511 -1.322 1.00 0.00 C ATOM 669 C ASN A 45 9.925 2.619 -1.840 1.00 0.00 C ATOM 670 O ASN A 45 9.775 3.778 -1.462 1.00 0.00 O ATOM 671 CB ASN A 45 8.294 0.781 -2.476 1.00 0.00 C ATOM 672 CG ASN A 45 9.246 0.007 -3.373 1.00 0.00 C ATOM 673 OD1 ASN A 45 9.679 0.499 -4.410 1.00 0.00 O ATOM 674 ND2 ASN A 45 9.603 -1.198 -2.966 1.00 0.00 N ATOM 0 H ASN A 45 7.884 3.097 -0.529 1.00 0.00 H new ATOM 0 HA ASN A 45 9.602 0.774 -0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.556 0.093 -2.064 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.750 1.509 -3.078 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.258 -1.750 -3.520 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.223 -1.576 -2.098 1.00 0.00 H new ATOM 681 N ARG A 46 10.886 2.265 -2.672 1.00 0.00 N ATOM 682 CA ARG A 46 11.882 3.214 -3.146 1.00 0.00 C ATOM 683 C ARG A 46 11.468 3.782 -4.498 1.00 0.00 C ATOM 684 O ARG A 46 11.121 3.032 -5.410 1.00 0.00 O ATOM 685 CB ARG A 46 13.234 2.515 -3.266 1.00 0.00 C ATOM 686 CG ARG A 46 13.640 1.764 -2.010 1.00 0.00 C ATOM 687 CD ARG A 46 14.271 0.428 -2.352 1.00 0.00 C ATOM 688 NE ARG A 46 14.622 -0.343 -1.161 1.00 0.00 N ATOM 689 CZ ARG A 46 14.700 -1.673 -1.134 1.00 0.00 C ATOM 690 NH1 ARG A 46 14.468 -2.378 -2.236 1.00 0.00 N1+ ATOM 691 NH2 ARG A 46 15.016 -2.296 -0.006 1.00 0.00 N ATOM 0 H ARG A 46 11.000 1.320 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 46 11.961 4.035 -2.433 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.200 1.817 -4.103 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.998 3.256 -3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 46 14.344 2.365 -1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.766 1.606 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.580 -0.151 -2.966 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.166 0.595 -2.951 1.00 0.00 H new ATOM 0 HE ARG A 46 14.819 0.167 -0.300 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.229 -1.901 -3.106 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.528 -3.396 -2.212 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.199 -1.757 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.076 -3.314 0.015 1.00 0.00 H new ATOM 705 N CYS A 47 11.490 5.097 -4.624 1.00 0.00 N ATOM 706 CA CYS A 47 11.140 5.743 -5.877 1.00 0.00 C ATOM 707 C CYS A 47 12.326 6.547 -6.395 1.00 0.00 C ATOM 708 O CYS A 47 12.699 6.373 -7.575 1.00 0.00 O ATOM 709 CB CYS A 47 9.895 6.631 -5.715 1.00 0.00 C ATOM 710 SG CYS A 47 10.110 8.098 -4.647 1.00 0.00 S ATOM 711 OXT CYS A 47 12.921 7.311 -5.604 1.00 0.00 O ATOM 0 H CYS A 47 11.747 5.739 -3.874 1.00 0.00 H new ATOM 0 HA CYS A 47 10.895 4.973 -6.609 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.577 6.965 -6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.087 6.023 -5.309 1.00 0.00 H new