USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 356 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 36 CYS SG : rot 130:sc= -1.28 USER MOD Set 1.2: A 39 CYS SG : rot -51:sc= -4.03! USER MOD Set 1.3: A 44 HIS : no HD1:sc= -12.3! C(o=-18!,f=-18!) USER MOD Set 1.4: A 49 CYS SG : rot 84:sc= 0.0306 USER MOD Set 2.1: A 15 CYS SG : rot 168:sc= -0.661 USER MOD Set 2.2: A 17 ASN : amide:sc= 0.408 K(o=-2.9,f=-9.4!) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -1.62 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.574 K(o=-2.9,f=-10!) USER MOD Set 2.5: A 28 CYS SG : rot 85:sc= -0.404 USER MOD Set 3.1: A 14 LYS NZ :NH3+ 170:sc= 0 (180deg=0) USER MOD Set 3.2: A 46 MET CE :methyl -140:sc= 0 (180deg=-0.0202) USER MOD Single : A 5 ASN : amide:sc= -0.331 K(o=-0.33,f=-2!) USER MOD Single : A 8 ASN : amide:sc= -15.3! C(o=-15!,f=-22!) USER MOD Single : A 9 GLN : amide:sc= -0.576 K(o=-0.58,f=1.4) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00404) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -5.24 K(o=-5.2,f=-4.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.139) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 163:sc= -0.0139 (180deg=-0.23) USER MOD Single : A 45 GLN : amide:sc= -0.0315 X(o=-0.031,f=-0.044) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot -38:sc= 0.79 USER MOD ----------------------------------------------------------------- ATOM 713 N ASN A 5 8.471 -9.499 -3.068 1.00 0.00 N ATOM 714 CA ASN A 5 8.867 -8.487 -4.032 1.00 0.00 C ATOM 715 C ASN A 5 9.581 -7.347 -3.303 1.00 0.00 C ATOM 716 O ASN A 5 10.430 -6.671 -3.882 1.00 0.00 O ATOM 717 CB ASN A 5 7.649 -7.900 -4.747 1.00 0.00 C ATOM 718 CG ASN A 5 7.970 -7.589 -6.210 1.00 0.00 C ATOM 719 OD1 ASN A 5 8.836 -8.189 -6.824 1.00 0.00 O ATOM 720 ND2 ASN A 5 7.223 -6.620 -6.733 1.00 0.00 N ATOM 0 HA ASN A 5 9.523 -8.958 -4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.818 -8.604 -4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.329 -6.990 -4.240 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.359 -6.339 -7.704 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.514 -6.158 -6.163 1.00 0.00 H new ATOM 727 N PHE A 6 9.212 -7.169 -2.043 1.00 0.00 N ATOM 728 CA PHE A 6 9.806 -6.123 -1.229 1.00 0.00 C ATOM 729 C PHE A 6 11.318 -6.322 -1.099 1.00 0.00 C ATOM 730 O PHE A 6 12.036 -5.407 -0.699 1.00 0.00 O ATOM 731 CB PHE A 6 9.170 -6.220 0.159 1.00 0.00 C ATOM 732 CG PHE A 6 9.891 -5.402 1.233 1.00 0.00 C ATOM 733 CD1 PHE A 6 9.694 -4.058 1.311 1.00 0.00 C ATOM 734 CD2 PHE A 6 10.731 -6.018 2.108 1.00 0.00 C ATOM 735 CE1 PHE A 6 10.362 -3.300 2.308 1.00 0.00 C ATOM 736 CE2 PHE A 6 11.400 -5.259 3.103 1.00 0.00 C ATOM 737 CZ PHE A 6 11.202 -3.915 3.183 1.00 0.00 C ATOM 0 H PHE A 6 8.508 -7.732 -1.566 1.00 0.00 H new ATOM 0 HA PHE A 6 9.632 -5.150 -1.689 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.134 -5.886 0.097 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.150 -7.266 0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.030 -3.568 0.615 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.889 -7.085 2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.203 -2.234 2.372 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.067 -5.748 3.797 1.00 0.00 H new ATOM 0 HZ PHE A 6 11.711 -3.338 3.940 1.00 0.00 H new ATOM 747 N ARG A 7 11.756 -7.524 -1.444 1.00 0.00 N ATOM 748 CA ARG A 7 13.169 -7.855 -1.371 1.00 0.00 C ATOM 749 C ARG A 7 13.980 -6.927 -2.279 1.00 0.00 C ATOM 750 O ARG A 7 15.205 -6.876 -2.185 1.00 0.00 O ATOM 751 CB ARG A 7 13.417 -9.307 -1.786 1.00 0.00 C ATOM 752 CG ARG A 7 13.079 -10.268 -0.645 1.00 0.00 C ATOM 753 CD ARG A 7 13.229 -11.724 -1.092 1.00 0.00 C ATOM 754 NE ARG A 7 14.061 -12.468 -0.120 1.00 0.00 N ATOM 755 CZ ARG A 7 13.778 -12.572 1.196 1.00 0.00 C ATOM 756 NH1 ARG A 7 12.680 -11.977 1.709 1.00 0.00 N ATOM 757 NH2 ARG A 7 14.591 -13.262 1.973 1.00 0.00 N ATOM 0 H ARG A 7 11.157 -8.281 -1.775 1.00 0.00 H new ATOM 0 HA ARG A 7 13.486 -7.725 -0.336 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.812 -9.548 -2.660 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.460 -9.433 -2.076 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.735 -10.075 0.204 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.058 -10.091 -0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.247 -12.191 -1.175 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.686 -11.764 -2.081 1.00 0.00 H new ATOM 0 HE ARG A 7 14.901 -12.931 -0.466 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.058 -11.444 1.101 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.473 -12.060 2.704 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.419 -13.707 1.577 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.392 -13.350 2.969 1.00 0.00 H new ATOM 770 N ASN A 8 13.262 -6.216 -3.136 1.00 0.00 N ATOM 771 CA ASN A 8 13.899 -5.293 -4.060 1.00 0.00 C ATOM 772 C ASN A 8 14.743 -4.290 -3.270 1.00 0.00 C ATOM 773 O ASN A 8 15.614 -3.627 -3.833 1.00 0.00 O ATOM 774 CB ASN A 8 12.858 -4.508 -4.860 1.00 0.00 C ATOM 775 CG ASN A 8 11.808 -3.888 -3.935 1.00 0.00 C ATOM 776 OD1 ASN A 8 11.336 -4.500 -2.992 1.00 0.00 O ATOM 777 ND2 ASN A 8 11.472 -2.642 -4.257 1.00 0.00 N ATOM 0 H ASN A 8 12.246 -6.260 -3.210 1.00 0.00 H new ATOM 0 HA ASN A 8 14.517 -5.874 -4.745 1.00 0.00 H new ATOM 0 HB2 ASN A 8 13.351 -3.723 -5.434 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.371 -5.169 -5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.780 -2.140 -3.700 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.907 -2.188 -5.060 1.00 0.00 H new ATOM 784 N GLN A 9 14.455 -4.209 -1.980 1.00 0.00 N ATOM 785 CA GLN A 9 15.177 -3.298 -1.108 1.00 0.00 C ATOM 786 C GLN A 9 16.675 -3.605 -1.142 1.00 0.00 C ATOM 787 O GLN A 9 17.490 -2.793 -0.707 1.00 0.00 O ATOM 788 CB GLN A 9 14.636 -3.364 0.323 1.00 0.00 C ATOM 789 CG GLN A 9 13.465 -2.399 0.510 1.00 0.00 C ATOM 790 CD GLN A 9 13.694 -1.489 1.720 1.00 0.00 C ATOM 791 OE1 GLN A 9 12.858 -1.361 2.600 1.00 0.00 O ATOM 792 NE2 GLN A 9 14.869 -0.867 1.714 1.00 0.00 N ATOM 0 H GLN A 9 13.732 -4.759 -1.517 1.00 0.00 H new ATOM 0 HA GLN A 9 15.026 -2.282 -1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 9 14.314 -4.381 0.547 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.430 -3.119 1.028 1.00 0.00 H new ATOM 0 HG2 GLN A 9 13.341 -1.793 -0.387 1.00 0.00 H new ATOM 0 HG3 GLN A 9 12.542 -2.963 0.644 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.523 -1.019 0.946 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.117 -0.238 2.477 1.00 0.00 H new ATOM 801 N ARG A 10 16.994 -4.781 -1.664 1.00 0.00 N ATOM 802 CA ARG A 10 18.380 -5.205 -1.761 1.00 0.00 C ATOM 803 C ARG A 10 19.172 -4.236 -2.641 1.00 0.00 C ATOM 804 O ARG A 10 20.401 -4.275 -2.662 1.00 0.00 O ATOM 805 CB ARG A 10 18.485 -6.616 -2.345 1.00 0.00 C ATOM 806 CG ARG A 10 18.086 -6.628 -3.822 1.00 0.00 C ATOM 807 CD ARG A 10 17.901 -8.060 -4.328 1.00 0.00 C ATOM 808 NE ARG A 10 16.460 -8.398 -4.372 1.00 0.00 N ATOM 809 CZ ARG A 10 15.981 -9.659 -4.417 1.00 0.00 C ATOM 810 NH1 ARG A 10 16.824 -10.714 -4.423 1.00 0.00 N ATOM 811 NH2 ARG A 10 14.674 -9.847 -4.454 1.00 0.00 N ATOM 0 H ARG A 10 16.316 -5.453 -2.024 1.00 0.00 H new ATOM 0 HA ARG A 10 18.796 -5.209 -0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 10 19.506 -6.983 -2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 10 17.841 -7.294 -1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 10 17.160 -6.068 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 10 18.851 -6.126 -4.413 1.00 0.00 H new ATOM 0 HD2 ARG A 10 18.338 -8.163 -5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 10 18.427 -8.756 -3.675 1.00 0.00 H new ATOM 0 HE ARG A 10 15.788 -7.631 -4.368 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.832 -10.561 -4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.453 -11.663 -4.457 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.043 -9.046 -4.448 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.296 -10.794 -4.488 1.00 0.00 H new ATOM 824 N LYS A 11 18.435 -3.389 -3.345 1.00 0.00 N ATOM 825 CA LYS A 11 19.053 -2.412 -4.224 1.00 0.00 C ATOM 826 C LYS A 11 18.646 -1.005 -3.782 1.00 0.00 C ATOM 827 O LYS A 11 18.417 -0.131 -4.616 1.00 0.00 O ATOM 828 CB LYS A 11 18.717 -2.719 -5.685 1.00 0.00 C ATOM 829 CG LYS A 11 19.401 -1.723 -6.625 1.00 0.00 C ATOM 830 CD LYS A 11 19.520 -2.297 -8.039 1.00 0.00 C ATOM 831 CE LYS A 11 18.910 -1.346 -9.070 1.00 0.00 C ATOM 832 NZ LYS A 11 19.721 -0.113 -9.183 1.00 0.00 N ATOM 0 H LYS A 11 17.416 -3.360 -3.324 1.00 0.00 H new ATOM 0 HA LYS A 11 20.139 -2.467 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 11 19.034 -3.733 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 11 17.637 -2.679 -5.830 1.00 0.00 H new ATOM 0 HG2 LYS A 11 18.832 -0.794 -6.653 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.392 -1.479 -6.243 1.00 0.00 H new ATOM 0 HD2 LYS A 11 20.569 -2.473 -8.277 1.00 0.00 H new ATOM 0 HD3 LYS A 11 19.016 -3.263 -8.087 1.00 0.00 H new ATOM 0 HE2 LYS A 11 18.852 -1.840 -10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 11 17.890 -1.092 -8.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 19.312 0.506 -9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 19.727 0.384 -8.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 20.696 -0.362 -9.448 1.00 0.00 H new ATOM 845 N THR A 12 18.569 -0.831 -2.471 1.00 0.00 N ATOM 846 CA THR A 12 18.194 0.454 -1.907 1.00 0.00 C ATOM 847 C THR A 12 17.112 1.117 -2.763 1.00 0.00 C ATOM 848 O THR A 12 17.218 2.295 -3.103 1.00 0.00 O ATOM 849 CB THR A 12 19.462 1.299 -1.770 1.00 0.00 C ATOM 850 OG1 THR A 12 19.112 2.301 -0.821 1.00 0.00 O ATOM 851 CG2 THR A 12 19.780 2.087 -3.043 1.00 0.00 C ATOM 0 H THR A 12 18.760 -1.559 -1.783 1.00 0.00 H new ATOM 0 HA THR A 12 17.755 0.338 -0.916 1.00 0.00 H new ATOM 0 HB THR A 12 20.304 0.652 -1.523 1.00 0.00 H new ATOM 0 HG1 THR A 12 19.879 2.892 -0.672 1.00 0.00 H new ATOM 0 HG21 THR A 12 20.689 2.670 -2.893 1.00 0.00 H new ATOM 0 HG22 THR A 12 19.926 1.395 -3.872 1.00 0.00 H new ATOM 0 HG23 THR A 12 18.952 2.758 -3.272 1.00 0.00 H new ATOM 859 N VAL A 13 16.095 0.331 -3.087 1.00 0.00 N ATOM 860 CA VAL A 13 14.995 0.827 -3.897 1.00 0.00 C ATOM 861 C VAL A 13 14.672 2.264 -3.486 1.00 0.00 C ATOM 862 O VAL A 13 14.971 2.675 -2.365 1.00 0.00 O ATOM 863 CB VAL A 13 13.794 -0.113 -3.779 1.00 0.00 C ATOM 864 CG1 VAL A 13 14.061 -1.437 -4.498 1.00 0.00 C ATOM 865 CG2 VAL A 13 13.426 -0.351 -2.313 1.00 0.00 C ATOM 0 H VAL A 13 16.010 -0.645 -2.803 1.00 0.00 H new ATOM 0 HA VAL A 13 15.274 0.846 -4.950 1.00 0.00 H new ATOM 0 HB VAL A 13 12.944 0.367 -4.265 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.192 -2.087 -4.399 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.252 -1.246 -5.554 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.930 -1.923 -4.054 1.00 0.00 H new ATOM 0 HG21 VAL A 13 12.569 -1.023 -2.257 1.00 0.00 H new ATOM 0 HG22 VAL A 13 14.273 -0.799 -1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 13 13.173 0.599 -1.842 1.00 0.00 H new ATOM 875 N LYS A 14 14.068 2.990 -4.415 1.00 0.00 N ATOM 876 CA LYS A 14 13.701 4.373 -4.163 1.00 0.00 C ATOM 877 C LYS A 14 12.183 4.471 -3.997 1.00 0.00 C ATOM 878 O LYS A 14 11.430 3.878 -4.768 1.00 0.00 O ATOM 879 CB LYS A 14 14.260 5.284 -5.258 1.00 0.00 C ATOM 880 CG LYS A 14 13.283 5.394 -6.431 1.00 0.00 C ATOM 881 CD LYS A 14 14.029 5.629 -7.745 1.00 0.00 C ATOM 882 CE LYS A 14 13.595 6.945 -8.394 1.00 0.00 C ATOM 883 NZ LYS A 14 14.779 7.741 -8.792 1.00 0.00 N ATOM 0 H LYS A 14 13.823 2.646 -5.344 1.00 0.00 H new ATOM 0 HA LYS A 14 14.147 4.722 -3.232 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.454 6.275 -4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 14 15.214 4.892 -5.610 1.00 0.00 H new ATOM 0 HG2 LYS A 14 12.691 4.481 -6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.586 6.213 -6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.103 5.648 -7.559 1.00 0.00 H new ATOM 0 HD3 LYS A 14 13.838 4.802 -8.429 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.977 6.740 -9.268 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.982 7.517 -7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.476 8.545 -9.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.261 8.095 -7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.433 7.143 -9.336 1.00 0.00 H new ATOM 896 N CYS A 15 11.778 5.226 -2.987 1.00 0.00 N ATOM 897 CA CYS A 15 10.363 5.410 -2.709 1.00 0.00 C ATOM 898 C CYS A 15 9.793 6.379 -3.746 1.00 0.00 C ATOM 899 O CYS A 15 10.133 7.561 -3.749 1.00 0.00 O ATOM 900 CB CYS A 15 10.126 5.899 -1.279 1.00 0.00 C ATOM 901 SG CYS A 15 8.330 6.014 -0.947 1.00 0.00 S ATOM 0 H CYS A 15 12.405 5.718 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 15 9.847 4.453 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 15 10.592 5.215 -0.570 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.594 6.873 -1.137 1.00 0.00 H new ATOM 0 HG CYS A 15 8.134 6.172 0.328 1.00 0.00 H new ATOM 906 N PHE A 16 8.935 5.843 -4.602 1.00 0.00 N ATOM 907 CA PHE A 16 8.314 6.645 -5.641 1.00 0.00 C ATOM 908 C PHE A 16 7.191 7.512 -5.068 1.00 0.00 C ATOM 909 O PHE A 16 6.468 8.171 -5.814 1.00 0.00 O ATOM 910 CB PHE A 16 7.720 5.673 -6.663 1.00 0.00 C ATOM 911 CG PHE A 16 8.767 4.894 -7.462 1.00 0.00 C ATOM 912 CD1 PHE A 16 9.747 5.560 -8.129 1.00 0.00 C ATOM 913 CD2 PHE A 16 8.716 3.536 -7.506 1.00 0.00 C ATOM 914 CE1 PHE A 16 10.719 4.838 -8.871 1.00 0.00 C ATOM 915 CE2 PHE A 16 9.688 2.813 -8.249 1.00 0.00 C ATOM 916 CZ PHE A 16 10.669 3.480 -8.915 1.00 0.00 C ATOM 0 H PHE A 16 8.656 4.862 -4.597 1.00 0.00 H new ATOM 0 HA PHE A 16 9.054 7.307 -6.091 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.074 4.965 -6.143 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.090 6.231 -7.356 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.786 6.639 -8.094 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.937 3.007 -6.977 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.498 5.367 -9.400 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.648 1.734 -8.285 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.408 2.931 -9.479 1.00 0.00 H new ATOM 926 N ASN A 17 7.082 7.485 -3.748 1.00 0.00 N ATOM 927 CA ASN A 17 6.059 8.260 -3.066 1.00 0.00 C ATOM 928 C ASN A 17 6.672 9.564 -2.553 1.00 0.00 C ATOM 929 O ASN A 17 6.218 10.651 -2.910 1.00 0.00 O ATOM 930 CB ASN A 17 5.499 7.496 -1.864 1.00 0.00 C ATOM 931 CG ASN A 17 4.091 7.982 -1.514 1.00 0.00 C ATOM 932 OD1 ASN A 17 3.336 8.437 -2.358 1.00 0.00 O ATOM 933 ND2 ASN A 17 3.782 7.859 -0.227 1.00 0.00 N ATOM 0 H ASN A 17 7.685 6.939 -3.133 1.00 0.00 H new ATOM 0 HA ASN A 17 5.255 8.456 -3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.475 6.429 -2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.157 7.628 -1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.865 8.154 0.108 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.462 7.469 0.426 1.00 0.00 H new ATOM 940 N CYS A 18 7.695 9.415 -1.723 1.00 0.00 N ATOM 941 CA CYS A 18 8.374 10.568 -1.158 1.00 0.00 C ATOM 942 C CYS A 18 9.602 10.871 -2.018 1.00 0.00 C ATOM 943 O CYS A 18 9.891 12.031 -2.307 1.00 0.00 O ATOM 944 CB CYS A 18 8.746 10.341 0.309 1.00 0.00 C ATOM 945 SG CYS A 18 9.882 8.913 0.454 1.00 0.00 S ATOM 0 H CYS A 18 8.069 8.513 -1.429 1.00 0.00 H new ATOM 0 HA CYS A 18 7.705 11.428 -1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.219 11.235 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.846 10.161 0.897 1.00 0.00 H new ATOM 0 HG CYS A 18 9.280 7.836 0.044 1.00 0.00 H new ATOM 950 N GLY A 19 10.293 9.808 -2.402 1.00 0.00 N ATOM 951 CA GLY A 19 11.483 9.945 -3.224 1.00 0.00 C ATOM 952 C GLY A 19 12.749 9.691 -2.402 1.00 0.00 C ATOM 953 O GLY A 19 13.805 10.249 -2.694 1.00 0.00 O ATOM 0 H GLY A 19 10.051 8.847 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.438 9.242 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.519 10.946 -3.654 1.00 0.00 H new ATOM 957 N LYS A 20 12.600 8.847 -1.392 1.00 0.00 N ATOM 958 CA LYS A 20 13.718 8.512 -0.526 1.00 0.00 C ATOM 959 C LYS A 20 14.089 7.042 -0.726 1.00 0.00 C ATOM 960 O LYS A 20 13.212 6.188 -0.849 1.00 0.00 O ATOM 961 CB LYS A 20 13.398 8.875 0.926 1.00 0.00 C ATOM 962 CG LYS A 20 14.436 9.847 1.489 1.00 0.00 C ATOM 963 CD LYS A 20 14.160 10.150 2.963 1.00 0.00 C ATOM 964 CE LYS A 20 14.167 11.658 3.224 1.00 0.00 C ATOM 965 NZ LYS A 20 15.071 11.985 4.350 1.00 0.00 N ATOM 0 H LYS A 20 11.722 8.385 -1.154 1.00 0.00 H new ATOM 0 HA LYS A 20 14.596 9.101 -0.791 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.406 9.324 0.982 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.374 7.971 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 20 15.434 9.421 1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 20 14.421 10.773 0.915 1.00 0.00 H new ATOM 0 HD2 LYS A 20 13.195 9.732 3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.913 9.666 3.585 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.488 12.187 2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.157 11.999 3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.064 13.012 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.747 11.495 5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.038 11.678 4.120 1.00 0.00 H new ATOM 978 N GLU A 21 15.390 6.790 -0.750 1.00 0.00 N ATOM 979 CA GLU A 21 15.887 5.438 -0.932 1.00 0.00 C ATOM 980 C GLU A 21 15.971 4.717 0.414 1.00 0.00 C ATOM 981 O GLU A 21 16.370 5.309 1.416 1.00 0.00 O ATOM 982 CB GLU A 21 17.245 5.443 -1.637 1.00 0.00 C ATOM 983 CG GLU A 21 17.076 5.369 -3.155 1.00 0.00 C ATOM 984 CD GLU A 21 17.813 6.519 -3.847 1.00 0.00 C ATOM 985 OE1 GLU A 21 18.836 6.290 -4.507 1.00 0.00 O ATOM 986 OE2 GLU A 21 17.285 7.683 -3.679 1.00 0.00 O ATOM 0 H GLU A 21 16.115 7.500 -0.646 1.00 0.00 H new ATOM 0 HA GLU A 21 15.186 4.897 -1.568 1.00 0.00 H new ATOM 0 HB2 GLU A 21 17.793 6.348 -1.372 1.00 0.00 H new ATOM 0 HB3 GLU A 21 17.841 4.598 -1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 21 17.458 4.416 -3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.017 5.407 -3.409 1.00 0.00 H new ATOM 994 N GLY A 22 15.590 3.448 0.396 1.00 0.00 N ATOM 995 CA GLY A 22 15.617 2.641 1.603 1.00 0.00 C ATOM 996 C GLY A 22 14.218 2.126 1.950 1.00 0.00 C ATOM 997 O GLY A 22 14.008 1.568 3.026 1.00 0.00 O ATOM 0 H GLY A 22 15.261 2.959 -0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 22 16.295 1.799 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 22 16.007 3.232 2.432 1.00 0.00 H new ATOM 1001 N HIS A 23 13.299 2.331 1.018 1.00 0.00 N ATOM 1002 CA HIS A 23 11.927 1.895 1.212 1.00 0.00 C ATOM 1003 C HIS A 23 11.115 2.178 -0.054 1.00 0.00 C ATOM 1004 O HIS A 23 11.502 3.011 -0.871 1.00 0.00 O ATOM 1005 CB HIS A 23 11.323 2.541 2.460 1.00 0.00 C ATOM 1006 CG HIS A 23 10.819 3.947 2.242 1.00 0.00 C ATOM 1007 ND1 HIS A 23 11.624 5.063 2.385 1.00 0.00 N ATOM 1008 CD2 HIS A 23 9.584 4.406 1.887 1.00 0.00 C ATOM 1009 CE1 HIS A 23 10.897 6.140 2.128 1.00 0.00 C ATOM 1010 NE2 HIS A 23 9.633 5.731 1.820 1.00 0.00 N ATOM 0 H HIS A 23 13.478 2.793 0.127 1.00 0.00 H new ATOM 0 HA HIS A 23 11.904 0.819 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.499 1.922 2.814 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.074 2.554 3.250 1.00 0.00 H new ATOM 0 HD1 HIS A 23 12.610 5.057 2.644 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.715 3.795 1.693 1.00 0.00 H new ATOM 0 HE1 HIS A 23 11.244 7.162 2.157 1.00 0.00 H new ATOM 1018 N ILE A 24 10.003 1.467 -0.177 1.00 0.00 N ATOM 1019 CA ILE A 24 9.134 1.631 -1.329 1.00 0.00 C ATOM 1020 C ILE A 24 7.811 2.257 -0.879 1.00 0.00 C ATOM 1021 O ILE A 24 7.445 2.167 0.291 1.00 0.00 O ATOM 1022 CB ILE A 24 8.965 0.301 -2.066 1.00 0.00 C ATOM 1023 CG1 ILE A 24 7.921 -0.580 -1.379 1.00 0.00 C ATOM 1024 CG2 ILE A 24 10.309 -0.415 -2.219 1.00 0.00 C ATOM 1025 CD1 ILE A 24 7.555 -1.782 -2.252 1.00 0.00 C ATOM 0 H ILE A 24 9.685 0.776 0.503 1.00 0.00 H new ATOM 0 HA ILE A 24 9.582 2.314 -2.050 1.00 0.00 H new ATOM 0 HB ILE A 24 8.596 0.512 -3.070 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.307 -0.927 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.027 0.007 -1.169 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.161 -1.358 -2.746 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.994 0.215 -2.787 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.730 -0.613 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.811 -2.391 -1.739 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.146 -1.432 -3.200 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.447 -2.380 -2.440 1.00 0.00 H new ATOM 1037 N ALA A 25 7.132 2.876 -1.833 1.00 0.00 N ATOM 1038 CA ALA A 25 5.859 3.516 -1.550 1.00 0.00 C ATOM 1039 C ALA A 25 4.958 2.537 -0.795 1.00 0.00 C ATOM 1040 O ALA A 25 4.222 2.934 0.107 1.00 0.00 O ATOM 1041 CB ALA A 25 5.228 3.999 -2.858 1.00 0.00 C ATOM 0 H ALA A 25 7.439 2.948 -2.803 1.00 0.00 H new ATOM 0 HA ALA A 25 6.002 4.390 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.273 4.479 -2.646 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.894 4.714 -3.341 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.067 3.148 -3.520 1.00 0.00 H new ATOM 1047 N LYS A 26 5.045 1.275 -1.191 1.00 0.00 N ATOM 1048 CA LYS A 26 4.247 0.237 -0.563 1.00 0.00 C ATOM 1049 C LYS A 26 4.563 0.192 0.934 1.00 0.00 C ATOM 1050 O LYS A 26 3.657 0.092 1.760 1.00 0.00 O ATOM 1051 CB LYS A 26 4.451 -1.101 -1.275 1.00 0.00 C ATOM 1052 CG LYS A 26 4.187 -0.969 -2.777 1.00 0.00 C ATOM 1053 CD LYS A 26 2.747 -1.361 -3.116 1.00 0.00 C ATOM 1054 CE LYS A 26 2.588 -2.883 -3.152 1.00 0.00 C ATOM 1055 NZ LYS A 26 1.171 -3.250 -3.376 1.00 0.00 N ATOM 0 H LYS A 26 5.656 0.949 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 26 3.185 0.463 -0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.469 -1.453 -1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.783 -1.849 -0.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.373 0.057 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.880 -1.604 -3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.067 -0.938 -2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.469 -0.940 -4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.208 -3.301 -3.945 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.938 -3.314 -2.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.080 -4.286 -3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.587 -2.867 -2.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.849 -2.855 -4.283 1.00 0.00 H new ATOM 1068 N ASN A 27 5.850 0.267 1.236 1.00 0.00 N ATOM 1069 CA ASN A 27 6.297 0.237 2.618 1.00 0.00 C ATOM 1070 C ASN A 27 6.401 1.668 3.149 1.00 0.00 C ATOM 1071 O ASN A 27 6.807 1.883 4.290 1.00 0.00 O ATOM 1072 CB ASN A 27 7.678 -0.412 2.736 1.00 0.00 C ATOM 1073 CG ASN A 27 7.587 -1.931 2.565 1.00 0.00 C ATOM 1074 OD1 ASN A 27 7.914 -2.702 3.452 1.00 0.00 O ATOM 1075 ND2 ASN A 27 7.125 -2.314 1.379 1.00 0.00 N ATOM 0 H ASN A 27 6.598 0.349 0.547 1.00 0.00 H new ATOM 0 HA ASN A 27 5.575 -0.343 3.193 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.345 0.003 1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.112 -0.177 3.708 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.026 -3.307 1.167 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.869 -1.615 0.681 1.00 0.00 H new ATOM 1082 N CYS A 28 6.026 2.609 2.295 1.00 0.00 N ATOM 1083 CA CYS A 28 6.072 4.014 2.664 1.00 0.00 C ATOM 1084 C CYS A 28 4.875 4.313 3.568 1.00 0.00 C ATOM 1085 O CYS A 28 3.745 3.945 3.249 1.00 0.00 O ATOM 1086 CB CYS A 28 6.098 4.922 1.432 1.00 0.00 C ATOM 1087 SG CYS A 28 6.339 6.663 1.942 1.00 0.00 S ATOM 0 H CYS A 28 5.689 2.427 1.350 1.00 0.00 H new ATOM 0 HA CYS A 28 6.995 4.220 3.206 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.901 4.616 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.165 4.823 0.877 1.00 0.00 H new ATOM 0 HG CYS A 28 7.609 6.900 2.090 1.00 0.00 H new ATOM 1092 N ARG A 29 5.163 4.976 4.678 1.00 0.00 N ATOM 1093 CA ARG A 29 4.123 5.328 5.630 1.00 0.00 C ATOM 1094 C ARG A 29 3.278 6.483 5.090 1.00 0.00 C ATOM 1095 O ARG A 29 2.106 6.615 5.439 1.00 0.00 O ATOM 1096 CB ARG A 29 4.725 5.733 6.978 1.00 0.00 C ATOM 1097 CG ARG A 29 5.566 7.004 6.843 1.00 0.00 C ATOM 1098 CD ARG A 29 6.627 7.078 7.943 1.00 0.00 C ATOM 1099 NE ARG A 29 6.243 8.093 8.949 1.00 0.00 N ATOM 1100 CZ ARG A 29 6.730 8.133 10.208 1.00 0.00 C ATOM 1101 NH1 ARG A 29 7.625 7.213 10.626 1.00 0.00 N ATOM 1102 NH2 ARG A 29 6.317 9.085 11.024 1.00 0.00 N ATOM 0 H ARG A 29 6.101 5.279 4.940 1.00 0.00 H new ATOM 0 HA ARG A 29 3.494 4.449 5.774 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.927 5.896 7.702 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.344 4.922 7.362 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.048 7.023 5.866 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.919 7.880 6.897 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.736 6.104 8.420 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.595 7.331 7.510 1.00 0.00 H new ATOM 0 HE ARG A 29 5.568 8.807 8.674 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.938 6.480 9.989 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.988 7.250 11.579 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.640 9.776 10.700 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.675 9.130 11.978 1.00 0.00 H new ATOM 1115 N ALA A 30 3.905 7.289 4.246 1.00 0.00 N ATOM 1116 CA ALA A 30 3.224 8.429 3.655 1.00 0.00 C ATOM 1117 C ALA A 30 2.023 7.936 2.843 1.00 0.00 C ATOM 1118 O ALA A 30 1.994 6.785 2.409 1.00 0.00 O ATOM 1119 CB ALA A 30 4.213 9.229 2.804 1.00 0.00 C ATOM 0 H ALA A 30 4.877 7.176 3.957 1.00 0.00 H new ATOM 0 HA ALA A 30 2.847 9.095 4.431 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.703 10.084 2.361 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.032 9.581 3.432 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.610 8.593 2.013 1.00 0.00 H new ATOM 1125 N PRO A 31 1.039 8.854 2.659 1.00 0.00 N ATOM 1126 CA PRO A 31 -0.161 8.525 1.908 1.00 0.00 C ATOM 1127 C PRO A 31 0.127 8.480 0.405 1.00 0.00 C ATOM 1128 O PRO A 31 1.087 9.089 -0.064 1.00 0.00 O ATOM 1129 CB PRO A 31 -1.170 9.595 2.288 1.00 0.00 C ATOM 1130 CG PRO A 31 -0.361 10.742 2.872 1.00 0.00 C ATOM 1131 CD PRO A 31 1.039 10.226 3.158 1.00 0.00 C ATOM 0 HA PRO A 31 -0.546 7.533 2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -1.739 9.922 1.418 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -1.888 9.214 3.014 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.324 11.578 2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.826 11.111 3.786 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.794 10.830 2.655 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.263 10.259 4.224 1.00 0.00 H new ATOM 1139 N ARG A 32 -0.722 7.755 -0.306 1.00 0.00 N ATOM 1140 CA ARG A 32 -0.571 7.624 -1.745 1.00 0.00 C ATOM 1141 C ARG A 32 -0.627 8.999 -2.412 1.00 0.00 C ATOM 1142 O ARG A 32 -1.700 9.587 -2.544 1.00 0.00 O ATOM 1143 CB ARG A 32 -1.667 6.733 -2.336 1.00 0.00 C ATOM 1144 CG ARG A 32 -1.752 5.400 -1.589 1.00 0.00 C ATOM 1145 CD ARG A 32 -0.908 4.329 -2.282 1.00 0.00 C ATOM 1146 NE ARG A 32 0.475 4.355 -1.756 1.00 0.00 N ATOM 1147 CZ ARG A 32 0.798 4.107 -0.468 1.00 0.00 C ATOM 1148 NH1 ARG A 32 -0.161 3.815 0.435 1.00 0.00 N ATOM 1149 NH2 ARG A 32 2.067 4.158 -0.107 1.00 0.00 N ATOM 0 H ARG A 32 -1.517 7.252 0.087 1.00 0.00 H new ATOM 0 HA ARG A 32 0.398 7.163 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.627 7.246 -2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.463 6.550 -3.391 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.408 5.531 -0.563 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.791 5.073 -1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.349 3.346 -2.120 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.900 4.501 -3.358 1.00 0.00 H new ATOM 0 HE ARG A 32 1.230 4.574 -2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.139 3.780 0.147 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.092 3.629 1.405 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.785 4.382 -0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.330 3.974 0.861 1.00 0.00 H new ATOM 1162 N LYS A 33 0.542 9.474 -2.815 1.00 0.00 N ATOM 1163 CA LYS A 33 0.640 10.770 -3.466 1.00 0.00 C ATOM 1164 C LYS A 33 1.512 10.643 -4.717 1.00 0.00 C ATOM 1165 O LYS A 33 1.969 9.552 -5.051 1.00 0.00 O ATOM 1166 CB LYS A 33 1.133 11.829 -2.478 1.00 0.00 C ATOM 1167 CG LYS A 33 0.253 13.079 -2.530 1.00 0.00 C ATOM 1168 CD LYS A 33 0.120 13.714 -1.144 1.00 0.00 C ATOM 1169 CE LYS A 33 1.262 14.695 -0.878 1.00 0.00 C ATOM 1170 NZ LYS A 33 0.742 16.075 -0.751 1.00 0.00 N ATOM 0 H LYS A 33 1.430 8.985 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.343 11.107 -3.795 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.129 11.419 -1.468 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.164 12.096 -2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.681 13.801 -3.225 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.734 12.817 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.835 14.234 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.120 12.935 -0.382 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.787 14.412 0.035 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.987 14.647 -1.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.531 16.728 -0.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.262 16.347 -1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.067 16.120 0.039 1.00 0.00 H new ATOM 1183 N LYS A 34 1.715 11.775 -5.375 1.00 0.00 N ATOM 1184 CA LYS A 34 2.523 11.805 -6.582 1.00 0.00 C ATOM 1185 C LYS A 34 3.239 13.153 -6.679 1.00 0.00 C ATOM 1186 O LYS A 34 3.136 13.844 -7.691 1.00 0.00 O ATOM 1187 CB LYS A 34 1.668 11.473 -7.808 1.00 0.00 C ATOM 1188 CG LYS A 34 0.504 12.455 -7.946 1.00 0.00 C ATOM 1189 CD LYS A 34 -0.230 12.253 -9.273 1.00 0.00 C ATOM 1190 CE LYS A 34 -1.502 13.101 -9.331 1.00 0.00 C ATOM 1191 NZ LYS A 34 -1.897 13.346 -10.736 1.00 0.00 N ATOM 0 H LYS A 34 1.334 12.679 -5.095 1.00 0.00 H new ATOM 0 HA LYS A 34 3.295 11.036 -6.542 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.285 11.506 -8.706 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.283 10.457 -7.723 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.191 12.319 -7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.877 13.477 -7.885 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.427 12.520 -10.100 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.485 11.200 -9.395 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.309 12.593 -8.803 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.337 14.051 -8.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.823 14.362 -10.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.268 12.815 -11.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.878 13.034 -10.880 1.00 0.00 H new ATOM 1204 N GLY A 35 3.949 13.488 -5.612 1.00 0.00 N ATOM 1205 CA GLY A 35 4.682 14.741 -5.563 1.00 0.00 C ATOM 1206 C GLY A 35 6.115 14.558 -6.068 1.00 0.00 C ATOM 1207 O GLY A 35 6.825 13.659 -5.620 1.00 0.00 O ATOM 0 H GLY A 35 4.032 12.913 -4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 35 4.172 15.489 -6.170 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.698 15.117 -4.540 1.00 0.00 H new ATOM 1211 N CYS A 36 6.497 15.426 -6.993 1.00 0.00 N ATOM 1212 CA CYS A 36 7.833 15.371 -7.564 1.00 0.00 C ATOM 1213 C CYS A 36 8.845 15.602 -6.441 1.00 0.00 C ATOM 1214 O CYS A 36 8.842 16.654 -5.804 1.00 0.00 O ATOM 1215 CB CYS A 36 8.003 16.380 -8.702 1.00 0.00 C ATOM 1216 SG CYS A 36 9.761 16.472 -9.199 1.00 0.00 S ATOM 0 H CYS A 36 5.906 16.171 -7.361 1.00 0.00 H new ATOM 0 HA CYS A 36 8.002 14.390 -8.008 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.390 16.086 -9.554 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.655 17.362 -8.383 1.00 0.00 H new ATOM 0 HG CYS A 36 9.854 16.347 -10.490 1.00 0.00 H new ATOM 1221 N TRP A 37 9.687 14.600 -6.232 1.00 0.00 N ATOM 1222 CA TRP A 37 10.703 14.681 -5.196 1.00 0.00 C ATOM 1223 C TRP A 37 11.892 15.461 -5.760 1.00 0.00 C ATOM 1224 O TRP A 37 13.043 15.142 -5.469 1.00 0.00 O ATOM 1225 CB TRP A 37 11.086 13.288 -4.695 1.00 0.00 C ATOM 1226 CG TRP A 37 10.204 12.164 -5.244 1.00 0.00 C ATOM 1227 CD1 TRP A 37 8.929 11.892 -4.938 1.00 0.00 C ATOM 1228 CD2 TRP A 37 10.589 11.167 -6.214 1.00 0.00 C ATOM 1229 NE1 TRP A 37 8.464 10.797 -5.636 1.00 0.00 N ATOM 1230 CE2 TRP A 37 9.505 10.341 -6.438 1.00 0.00 C ATOM 1231 CE3 TRP A 37 11.810 10.968 -6.881 1.00 0.00 C ATOM 1232 CZ2 TRP A 37 9.534 9.262 -7.328 1.00 0.00 C ATOM 1233 CZ3 TRP A 37 11.823 9.885 -7.767 1.00 0.00 C ATOM 1234 CH2 TRP A 37 10.742 9.045 -8.003 1.00 0.00 C ATOM 0 H TRP A 37 9.686 13.729 -6.762 1.00 0.00 H new ATOM 0 HA TRP A 37 10.322 15.210 -4.323 1.00 0.00 H new ATOM 0 HB2 TRP A 37 12.123 13.088 -4.966 1.00 0.00 H new ATOM 0 HB3 TRP A 37 11.034 13.278 -3.606 1.00 0.00 H new ATOM 0 HD1 TRP A 37 8.339 12.459 -4.233 1.00 0.00 H new ATOM 0 HE1 TRP A 37 7.528 10.395 -5.575 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.670 11.601 -6.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 8.672 8.631 -7.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.738 9.688 -8.305 1.00 0.00 H new ATOM 0 HH2 TRP A 37 10.833 8.228 -8.704 1.00 0.00 H new ATOM 1245 N LYS A 38 11.573 16.470 -6.558 1.00 0.00 N ATOM 1246 CA LYS A 38 12.600 17.299 -7.165 1.00 0.00 C ATOM 1247 C LYS A 38 12.241 18.773 -6.972 1.00 0.00 C ATOM 1248 O LYS A 38 13.070 19.565 -6.525 1.00 0.00 O ATOM 1249 CB LYS A 38 12.811 16.904 -8.628 1.00 0.00 C ATOM 1250 CG LYS A 38 14.299 16.723 -8.938 1.00 0.00 C ATOM 1251 CD LYS A 38 14.913 18.025 -9.456 1.00 0.00 C ATOM 1252 CE LYS A 38 15.541 18.827 -8.314 1.00 0.00 C ATOM 1253 NZ LYS A 38 15.504 20.276 -8.616 1.00 0.00 N ATOM 0 H LYS A 38 10.617 16.732 -6.798 1.00 0.00 H new ATOM 0 HA LYS A 38 13.559 17.138 -6.673 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.277 15.978 -8.839 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.391 17.670 -9.280 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.825 16.401 -8.039 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.426 15.936 -9.681 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.670 17.801 -10.207 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.145 18.624 -9.946 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.005 18.629 -7.386 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.572 18.508 -8.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 15.934 20.805 -7.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.035 20.462 -9.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 14.517 20.580 -8.739 1.00 0.00 H new ATOM 1266 N CYS A 39 11.003 19.098 -7.317 1.00 0.00 N ATOM 1267 CA CYS A 39 10.524 20.463 -7.187 1.00 0.00 C ATOM 1268 C CYS A 39 9.487 20.504 -6.063 1.00 0.00 C ATOM 1269 O CYS A 39 9.365 21.506 -5.360 1.00 0.00 O ATOM 1270 CB CYS A 39 9.957 20.992 -8.506 1.00 0.00 C ATOM 1271 SG CYS A 39 8.709 19.825 -9.162 1.00 0.00 S ATOM 0 H CYS A 39 10.318 18.439 -7.686 1.00 0.00 H new ATOM 0 HA CYS A 39 11.357 21.120 -6.936 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.505 21.972 -8.350 1.00 0.00 H new ATOM 0 HB3 CYS A 39 10.761 21.123 -9.230 1.00 0.00 H new ATOM 0 HG CYS A 39 9.211 18.626 -9.196 1.00 0.00 H new ATOM 1276 N GLY A 40 8.765 19.402 -5.928 1.00 0.00 N ATOM 1277 CA GLY A 40 7.742 19.298 -4.900 1.00 0.00 C ATOM 1278 C GLY A 40 6.353 19.575 -5.480 1.00 0.00 C ATOM 1279 O GLY A 40 5.425 19.909 -4.745 1.00 0.00 O ATOM 0 H GLY A 40 8.868 18.573 -6.513 1.00 0.00 H new ATOM 0 HA2 GLY A 40 7.764 18.301 -4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.953 20.006 -4.098 1.00 0.00 H new ATOM 1283 N LYS A 41 6.255 19.427 -6.794 1.00 0.00 N ATOM 1284 CA LYS A 41 4.995 19.657 -7.480 1.00 0.00 C ATOM 1285 C LYS A 41 4.245 18.330 -7.620 1.00 0.00 C ATOM 1286 O LYS A 41 4.788 17.359 -8.144 1.00 0.00 O ATOM 1287 CB LYS A 41 5.234 20.372 -8.811 1.00 0.00 C ATOM 1288 CG LYS A 41 4.321 21.592 -8.950 1.00 0.00 C ATOM 1289 CD LYS A 41 3.045 21.238 -9.718 1.00 0.00 C ATOM 1290 CE LYS A 41 2.225 22.492 -10.024 1.00 0.00 C ATOM 1291 NZ LYS A 41 2.910 23.327 -11.037 1.00 0.00 N ATOM 0 H LYS A 41 7.027 19.151 -7.401 1.00 0.00 H new ATOM 0 HA LYS A 41 4.359 20.322 -6.896 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.276 20.684 -8.878 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.054 19.683 -9.636 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.061 21.971 -7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.852 22.391 -9.468 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.304 20.733 -10.648 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.445 20.541 -9.133 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.237 22.208 -10.387 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.076 23.068 -9.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.234 24.005 -11.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.692 23.845 -10.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.286 22.718 -11.792 1.00 0.00 H new ATOM 1304 N GLU A 42 3.010 18.332 -7.141 1.00 0.00 N ATOM 1305 CA GLU A 42 2.180 17.141 -7.205 1.00 0.00 C ATOM 1306 C GLU A 42 1.464 17.066 -8.556 1.00 0.00 C ATOM 1307 O GLU A 42 0.695 17.960 -8.906 1.00 0.00 O ATOM 1308 CB GLU A 42 1.177 17.107 -6.051 1.00 0.00 C ATOM 1309 CG GLU A 42 0.116 18.196 -6.215 1.00 0.00 C ATOM 1310 CD GLU A 42 -0.569 18.500 -4.881 1.00 0.00 C ATOM 1311 OE1 GLU A 42 -1.407 17.711 -4.420 1.00 0.00 O ATOM 1312 OE2 GLU A 42 -0.201 19.602 -4.319 1.00 0.00 O ATOM 0 H GLU A 42 2.564 19.140 -6.707 1.00 0.00 H new ATOM 0 HA GLU A 42 2.825 16.268 -7.107 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.697 16.129 -6.011 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.701 17.244 -5.105 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.578 19.103 -6.606 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.628 17.877 -6.945 1.00 0.00 H new ATOM 1320 N GLY A 43 1.742 15.990 -9.278 1.00 0.00 N ATOM 1321 CA GLY A 43 1.134 15.787 -10.582 1.00 0.00 C ATOM 1322 C GLY A 43 2.138 15.185 -11.567 1.00 0.00 C ATOM 1323 O GLY A 43 1.833 14.206 -12.249 1.00 0.00 O ATOM 0 H GLY A 43 2.380 15.250 -8.985 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.272 15.127 -10.487 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.766 16.738 -10.968 1.00 0.00 H new ATOM 1327 N HIS A 44 3.314 15.793 -11.611 1.00 0.00 N ATOM 1328 CA HIS A 44 4.363 15.329 -12.502 1.00 0.00 C ATOM 1329 C HIS A 44 5.391 14.520 -11.707 1.00 0.00 C ATOM 1330 O HIS A 44 5.323 14.461 -10.480 1.00 0.00 O ATOM 1331 CB HIS A 44 4.990 16.501 -13.260 1.00 0.00 C ATOM 1332 CG HIS A 44 5.953 17.323 -12.435 1.00 0.00 C ATOM 1333 ND1 HIS A 44 5.606 18.536 -11.868 1.00 0.00 N ATOM 1334 CD2 HIS A 44 7.251 17.092 -12.089 1.00 0.00 C ATOM 1335 CE1 HIS A 44 6.657 19.006 -11.212 1.00 0.00 C ATOM 1336 NE2 HIS A 44 7.675 18.110 -11.350 1.00 0.00 N ATOM 0 H HIS A 44 3.564 16.603 -11.044 1.00 0.00 H new ATOM 0 HA HIS A 44 3.937 14.669 -13.258 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.514 16.116 -14.135 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.195 17.151 -13.626 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.835 16.228 -12.369 1.00 0.00 H new ATOM 0 HE1 HIS A 44 6.700 19.936 -10.664 1.00 0.00 H new ATOM 0 HE2 HIS A 44 8.609 18.206 -10.951 1.00 0.00 H new ATOM 1344 N GLN A 45 6.318 13.920 -12.438 1.00 0.00 N ATOM 1345 CA GLN A 45 7.357 13.117 -11.816 1.00 0.00 C ATOM 1346 C GLN A 45 8.740 13.657 -12.191 1.00 0.00 C ATOM 1347 O GLN A 45 8.885 14.362 -13.188 1.00 0.00 O ATOM 1348 CB GLN A 45 7.220 11.644 -12.205 1.00 0.00 C ATOM 1349 CG GLN A 45 7.614 11.423 -13.667 1.00 0.00 C ATOM 1350 CD GLN A 45 6.656 10.448 -14.352 1.00 0.00 C ATOM 1351 OE1 GLN A 45 5.458 10.666 -14.430 1.00 0.00 O ATOM 1352 NE2 GLN A 45 7.248 9.363 -14.843 1.00 0.00 N ATOM 0 H GLN A 45 6.372 13.974 -13.455 1.00 0.00 H new ATOM 0 HA GLN A 45 7.242 13.184 -10.734 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.851 11.034 -11.559 1.00 0.00 H new ATOM 0 HB3 GLN A 45 6.192 11.317 -12.048 1.00 0.00 H new ATOM 0 HG2 GLN A 45 7.609 12.376 -14.197 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.631 11.035 -13.718 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.256 9.243 -14.743 1.00 0.00 H new ATOM 0 HE22 GLN A 45 6.694 8.651 -15.319 1.00 0.00 H new ATOM 1361 N MET A 46 9.719 13.304 -11.371 1.00 0.00 N ATOM 1362 CA MET A 46 11.085 13.744 -11.604 1.00 0.00 C ATOM 1363 C MET A 46 11.512 13.464 -13.047 1.00 0.00 C ATOM 1364 O MET A 46 12.236 14.256 -13.648 1.00 0.00 O ATOM 1365 CB MET A 46 12.026 13.017 -10.642 1.00 0.00 C ATOM 1366 CG MET A 46 13.395 13.699 -10.594 1.00 0.00 C ATOM 1367 SD MET A 46 14.641 12.619 -11.277 1.00 0.00 S ATOM 1368 CE MET A 46 14.786 11.434 -9.949 1.00 0.00 C ATOM 0 H MET A 46 9.594 12.719 -10.545 1.00 0.00 H new ATOM 0 HA MET A 46 11.136 14.819 -11.432 1.00 0.00 H new ATOM 0 HB2 MET A 46 11.589 13.000 -9.644 1.00 0.00 H new ATOM 0 HB3 MET A 46 12.143 11.980 -10.956 1.00 0.00 H new ATOM 0 HG2 MET A 46 13.365 14.633 -11.155 1.00 0.00 H new ATOM 0 HG3 MET A 46 13.648 13.954 -9.565 1.00 0.00 H new ATOM 0 HE1 MET A 46 15.834 11.170 -9.810 1.00 0.00 H new ATOM 0 HE2 MET A 46 14.396 11.869 -9.029 1.00 0.00 H new ATOM 0 HE3 MET A 46 14.216 10.538 -10.197 1.00 0.00 H new ATOM 1378 N LYS A 47 11.045 12.336 -13.560 1.00 0.00 N ATOM 1379 CA LYS A 47 11.370 11.943 -14.921 1.00 0.00 C ATOM 1380 C LYS A 47 10.940 13.051 -15.884 1.00 0.00 C ATOM 1381 O LYS A 47 11.664 13.378 -16.823 1.00 0.00 O ATOM 1382 CB LYS A 47 10.760 10.577 -15.244 1.00 0.00 C ATOM 1383 CG LYS A 47 11.378 9.987 -16.513 1.00 0.00 C ATOM 1384 CD LYS A 47 10.416 9.006 -17.186 1.00 0.00 C ATOM 1385 CE LYS A 47 10.487 7.628 -16.526 1.00 0.00 C ATOM 1386 NZ LYS A 47 11.519 6.792 -17.181 1.00 0.00 N ATOM 0 H LYS A 47 10.444 11.682 -13.059 1.00 0.00 H new ATOM 0 HA LYS A 47 12.447 11.821 -15.035 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.919 9.897 -14.407 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.682 10.677 -15.373 1.00 0.00 H new ATOM 0 HG2 LYS A 47 11.629 10.789 -17.207 1.00 0.00 H new ATOM 0 HG3 LYS A 47 12.309 9.477 -16.265 1.00 0.00 H new ATOM 0 HD2 LYS A 47 9.398 9.390 -17.125 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.661 8.919 -18.245 1.00 0.00 H new ATOM 0 HE2 LYS A 47 10.718 7.737 -15.466 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.516 7.136 -16.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 11.554 5.860 -16.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.282 6.673 -18.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.446 7.255 -17.096 1.00 0.00 H new ATOM 1399 N ASP A 48 9.764 13.600 -15.618 1.00 0.00 N ATOM 1400 CA ASP A 48 9.229 14.666 -16.449 1.00 0.00 C ATOM 1401 C ASP A 48 9.193 15.966 -15.644 1.00 0.00 C ATOM 1402 O ASP A 48 8.339 16.820 -15.875 1.00 0.00 O ATOM 1403 CB ASP A 48 7.802 14.349 -16.900 1.00 0.00 C ATOM 1404 CG ASP A 48 7.416 14.913 -18.269 1.00 0.00 C ATOM 1405 OD1 ASP A 48 7.472 16.131 -18.497 1.00 0.00 O ATOM 1406 OD2 ASP A 48 7.040 14.034 -19.134 1.00 0.00 O ATOM 0 H ASP A 48 9.166 13.327 -14.838 1.00 0.00 H new ATOM 0 HA ASP A 48 9.870 14.765 -17.325 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.676 13.267 -16.921 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.107 14.737 -16.155 1.00 0.00 H new ATOM 1412 N CYS A 49 10.132 16.075 -14.714 1.00 0.00 N ATOM 1413 CA CYS A 49 10.218 17.257 -13.874 1.00 0.00 C ATOM 1414 C CYS A 49 9.997 18.489 -14.753 1.00 0.00 C ATOM 1415 O CYS A 49 10.826 18.806 -15.605 1.00 0.00 O ATOM 1416 CB CYS A 49 11.552 17.322 -13.125 1.00 0.00 C ATOM 1417 SG CYS A 49 11.520 18.690 -11.910 1.00 0.00 S ATOM 0 H CYS A 49 10.839 15.364 -14.525 1.00 0.00 H new ATOM 0 HA CYS A 49 9.446 17.217 -13.106 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.739 16.377 -12.616 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.369 17.471 -13.832 1.00 0.00 H new ATOM 0 HG CYS A 49 10.961 18.281 -10.810 1.00 0.00 H new ATOM 1422 N THR A 50 8.874 19.152 -14.516 1.00 0.00 N ATOM 1423 CA THR A 50 8.533 20.343 -15.275 1.00 0.00 C ATOM 1424 C THR A 50 9.233 21.569 -14.687 1.00 0.00 C ATOM 1425 O THR A 50 9.053 22.684 -15.173 1.00 0.00 O ATOM 1426 CB THR A 50 7.008 20.467 -15.299 1.00 0.00 C ATOM 1427 OG1 THR A 50 6.764 21.572 -16.165 1.00 0.00 O ATOM 1428 CG2 THR A 50 6.436 20.915 -13.953 1.00 0.00 C ATOM 0 H THR A 50 8.189 18.886 -13.809 1.00 0.00 H new ATOM 0 HA THR A 50 8.884 20.270 -16.304 1.00 0.00 H new ATOM 0 HB THR A 50 6.570 19.509 -15.578 1.00 0.00 H new ATOM 0 HG1 THR A 50 7.448 22.259 -16.020 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.351 20.987 -14.025 1.00 0.00 H new ATOM 0 HG22 THR A 50 6.701 20.189 -13.185 1.00 0.00 H new ATOM 0 HG23 THR A 50 6.848 21.889 -13.689 1.00 0.00 H new