ó Ù™xTc@ sIddlmZddlZddlmZddlmZddlZddlm Z ddl Z dZ dZ dZ d Zd Zd Zd Zd ZdZdZdZdZdZdZdZdZe dddgdgggfe dddgdggddgdgggfe dddgdggddgdgggfedddgdddgggfedddgdggddgdggd d!gd"d#d$gggfeddd%gd&d'd(ggd)d*gd+gggfedd%dgdggdd%gdddgggfeddd%gdgggfedddgdd&d'ggddgdgggfedddgd(d d,ggdd%gdggddgd!d"d#gggfedddgdd&d'ggddgdggd,d"gd-d.d/ggd!d#gd0d1d2gggfedddgdgggfedddgdggddgdggd d,gdd"d$gggfedddgdddggddgdggdd%gddd&gggfgZed3„Zd4„Zed5„Ze d6krEe j ƒZ!eƒeƒeƒd7e j ƒe!GHd8GHndS(9iÿÿÿÿ(tdivisionN(t hydrogens(tmonomer_library(tflexsQCRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 6 OG SER H 7 4.412 6.045 3.745 1.00 10.00 O ATOM 8 HA SER H 7 4.176 3.049 4.965 1.00 10.00 H ATOM 9 HB2 SER H 7 4.173 4.263 2.966 1.00 10.00 H ATOM 10 HB3 SER H 7 2.966 4.730 3.887 1.00 10.00 H ATOM 11 HG SER H 7 4.200 6.456 4.459 1.00 10.00 H s CRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 6 OG SER H 7 4.412 6.045 3.745 1.00 10.00 O ATOM 8 HA SER H 7 4.176 3.049 4.965 1.00 10.00 H ATOM 9 HB2 SER H 7 4.173 4.263 2.966 1.00 10.00 H ATOM 10 HB3 SER H 7 2.966 4.730 3.887 1.00 10.00 H ATOM 11 HG ASER H 7 4.200 6.456 4.459 0.50 10.00 H ATOM 11 DG BSER H 7 4.200 6.456 4.459 0.50 10.00 D sR CRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 6 OG ASER H 7 4.412 6.045 3.745 0.50 10.00 O ATOM 6 OG BSER H 7 2.515 4.664 3.823 0.50 10.00 O ATOM 0 HA SER H 7 4.173 3.050 4.984 1.00 10.00 H ATOM 0 HG ASER H 7 4.483 6.348 4.536 0.50 10.00 H ATOM 0 HG BSER H 7 2.253 4.558 4.625 0.50 10.00 H sR CRYST1 8.942 9.538 9.274 90.00 90.00 90.00 P 1 ATOM 1 N THR H 21 6.000 3.103 5.518 1.00 10.00 N ATOM 2 CA THR H 21 5.114 4.258 5.439 1.00 10.00 C ATOM 3 C THR H 21 3.895 4.074 6.337 1.00 10.00 C ATOM 4 O THR H 21 3.236 3.035 6.301 1.00 10.00 O ATOM 5 CB THR H 21 4.646 4.511 3.992 1.00 10.00 C ATOM 6 OG1 THR H 21 5.786 4.660 3.137 1.00 10.00 O ATOM 7 CG2 THR H 21 3.792 5.769 3.916 1.00 10.00 C ATOM 8 DG21 THR H 21 3.708 6.055 2.993 1.00 10.00 D ATOM 9 DG22 THR H 21 2.906 5.595 4.272 1.00 10.00 D ATOM 10 DG23 THR H 21 4.205 6.482 4.429 1.00 10.00 D sh CRYST1 19.756 19.585 19.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 7.561 4.409 2.370 1.00 10.00 N ATOM 2 CA SER H 7 6.281 4.192 3.051 1.00 10.00 C ATOM 3 C SER H 7 6.112 3.781 4.520 1.00 10.00 C ATOM 4 O SER H 7 6.620 2.744 4.947 1.00 10.00 O ATOM 5 CB SER H 7 5.067 3.972 2.131 1.00 10.00 C ATOM 6 HA SER H 7 6.473 3.250 2.923 1.00 10.00 H ATOM 7 OG ASER H 7 3.884 3.774 2.885 0.50 10.00 O ATOM 8 HG ASER H 7 3.729 4.456 3.369 0.50 10.00 H ATOM 9 OG BSER H 7 5.247 2.836 1.302 0.50 10.00 O ATOM 10 HG BSER H 7 5.189 2.125 1.764 0.50 10.00 H ATOM 11 N THR H 8 5.397 4.602 5.281 1.00 10.00 N ATOM 12 CA THR H 8 5.161 4.328 6.694 1.00 10.00 C ATOM 13 C THR H 8 3.963 3.404 6.887 1.00 10.00 C ATOM 14 O THR H 8 4.113 2.257 7.310 1.00 10.00 O ATOM 15 CB THR H 8 4.938 5.627 7.495 1.00 10.00 C ATOM 16 OG1 THR H 8 4.686 5.308 8.869 1.00 10.00 O ATOM 17 CG2 THR H 8 3.757 6.410 6.935 1.00 10.00 C ATOM 18 DG21 THR H 8 3.891 6.587 5.991 1.00 10.00 D ATOM 19 DG22 THR H 8 2.937 5.904 7.048 1.00 10.00 D ATOM 20 DG23 THR H 8 3.670 7.255 7.403 1.00 10.00 D sˆ CRYST1 4.870 17.281 23.045 90.00 90.00 90.00 P 21 21 21 ATOM 1 N PHE A 1 2.305 1.496 17.812 1.00 1.22 N ATOM 2 CA PHE A 1 1.374 2.648 17.647 1.00 1.07 C ATOM 3 C PHE A 1 2.067 3.806 16.938 1.00 1.09 C ATOM 4 O PHE A 1 3.294 3.909 16.951 1.00 1.16 O ATOM 5 CB PHE A 1 0.850 3.108 19.009 1.00 1.41 C ATOM 6 CG PHE A 1 1.930 3.539 19.961 1.00 1.13 C ATOM 7 CD1 PHE A 1 2.323 4.866 20.029 1.00 1.42 C ATOM 8 CD2 PHE A 1 2.552 2.618 20.787 1.00 1.48 C ATOM 9 CE1 PHE A 1 3.316 5.265 20.903 1.00 1.70 C ATOM 10 CE2 PHE A 1 3.546 3.011 21.663 1.00 1.44 C ATOM 11 CZ PHE A 1 3.928 4.336 21.721 1.00 1.76 C ATOM 12 H1 PHE A 1 2.118 1.070 18.571 1.00 1.40 H ATOM 13 H2 PHE A 1 2.210 0.937 17.126 1.00 1.40 H ATOM 14 H3 PHE A 1 3.143 1.794 17.838 1.00 1.40 H ATOM 15 HA PHE A 1 0.616 2.372 17.108 1.00 1.25 H ATOM 16 HB2 PHE A 1 0.254 3.862 18.877 1.00 1.49 H ATOM 17 HB3 PHE A 1 0.367 2.375 19.422 1.00 1.49 H ATOM 18 HD1 PHE A 1 1.914 5.495 19.480 1.00 1.59 H ATOM 19 HD2 PHE A 1 2.298 1.724 20.752 1.00 1.70 H ATOM 20 HE1 PHE A 1 3.572 6.158 20.941 1.00 1.89 H ATOM 21 HE2 PHE A 1 3.956 2.384 22.213 1.00 1.75 H ATOM 22 HZ PHE A 1 4.597 4.603 22.310 1.00 1.98 H ATOM 23 N PHE A 2 -0.321 5.485 15.641 1.00 1.12 N ATOM 24 CA PHE A 2 0.601 6.613 15.605 1.00 1.21 C ATOM 25 C PHE A 2 -0.083 7.886 16.091 1.00 1.63 C ATOM 26 O PHE A 2 -1.310 7.980 16.107 1.00 1.87 O ATOM 27 CB PHE A 2 1.137 6.817 14.186 1.00 1.37 C ATOM 28 CG PHE A 2 0.066 7.076 13.165 1.00 1.31 C ATOM 29 CD1 PHE A 2 -0.313 8.371 12.851 1.00 1.43 C ATOM 30 CD2 PHE A 2 -0.561 6.025 12.517 1.00 1.58 C ATOM 31 CE1 PHE A 2 -1.297 8.612 11.912 1.00 1.85 C ATOM 32 CE2 PHE A 2 -1.546 6.259 11.577 1.00 1.91 C ATOM 33 CZ PHE A 2 -1.914 7.555 11.274 1.00 1.83 C ATOM 34 OXT PHE A 2 0.576 8.850 16.480 1.00 1.73 O ATOM 35 H PHE A 2 0.025 4.742 15.380 1.00 1.22 H ATOM 36 HA PHE A 2 1.353 6.430 16.190 1.00 1.44 H ATOM 37 HB2 PHE A 2 1.738 7.579 14.186 1.00 1.52 H ATOM 38 HB3 PHE A 2 1.618 6.019 13.916 1.00 1.52 H ATOM 39 HD1 PHE A 2 0.100 9.087 13.278 1.00 1.62 H ATOM 40 HD2 PHE A 2 -0.316 5.150 12.718 1.00 1.67 H ATOM 41 HE1 PHE A 2 -1.544 9.485 11.709 1.00 2.06 H ATOM 42 HE2 PHE A 2 -1.960 5.545 11.149 1.00 2.14 H ATOM 43 HZ PHE A 2 -2.577 7.715 10.642 1.00 2.02 H s CRYST1 4.870 17.281 23.045 90.00 90.00 90.00 P 21 21 21 ATOM 44 CH3 MOH B 1 5.441 7.889 19.813 1.00 2.23 C ATOM 45 OH MOH B 1 4.618 8.936 19.345 1.00 1.81 O ATOM 46 HH31 MOH B 1 5.160 7.047 19.406 1.00 2.30 H ATOM 47 HH32 MOH B 1 6.369 8.073 19.573 1.00 2.30 H ATOM 48 HH33 MOH B 1 5.363 7.822 20.784 1.00 2.30 H ATOM 49 HOH MOH B 1 4.367 9.444 20.029 1.00 2.16 H sI CRYST1 59.186 87.431 46.405 90.00 90.00 90.00 P 21 21 2 ATOM 2815 N ASP B 25 16.862 -16.381 -24.728 1.00 13.97 N ATOM 2816 CA ASP B 25 16.773 -16.667 -23.301 1.00 15.05 C ATOM 2817 DA ASP B 25 16.336 -15.824 -22.767 1.00 14.51 D ATOM 2818 CB ASP B 25 15.862 -17.877 -23.090 1.00 15.17 C ATOM 2819 DB2 ASP B 25 14.945 -17.731 -23.662 1.00 14.33 D ATOM 2820 CG ASP B 25 15.482 -18.081 -21.642 1.00 14.41 C ATOM 2821 OD2 ASP B 25 16.126 -17.476 -20.764 1.00 14.08 O ATOM 2822 OD1 ASP B 25 14.530 -18.848 -21.383 1.00 15.02 O ATOM 2823 C ASP B 25 18.154 -16.938 -22.706 1.00 14.49 C ATOM 2824 O ASP B 25 18.682 -18.044 -22.810 1.00 14.50 O ATOM 2828 HN BASP B 25 17.321 -17.116 -25.265 1.00 15.02 H ATOM 2829 HB1BASP B 25 16.379 -18.773 -23.430 1.00 14.52 H ATOM 2830 DD2BASP B 25 15.766 -17.709 -19.919 1.00 14.05 D END sG CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 99 N THR C 12 9.083 21.642 26.327 1.00 20.97 N ATOM 100 CA THR C 12 9.725 22.948 26.407 1.00 21.31 C ATOM 101 CB THR C 12 11.241 22.810 26.634 1.00 20.73 C ATOM 102 OG1 THR C 12 11.823 22.052 25.565 1.00 23.32 O ATOM 103 CG2 THR C 12 11.523 22.114 27.957 1.00 21.87 C ATOM 104 C THR C 12 9.495 23.750 25.125 1.00 20.19 C ATOM 105 O THR C 12 10.403 23.870 24.304 1.00 21.54 O ATOM 0 HA THR C 12 9.361 23.440 27.158 1.00 21.31 H ATOM 0 HB THR C 12 11.645 23.691 26.660 1.00 20.73 H ATOM 0 HG1 THR C 12 11.728 22.460 24.837 1.00 23.32 H ATOM 0 HG21 THR C 12 12.480 22.046 28.098 1.00 21.87 H ATOM 0 HG22 THR C 12 11.132 22.619 28.687 1.00 21.87 H ATOM 0 HG23 THR C 12 11.141 21.222 27.951 1.00 21.87 H TER END s! CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 106 N ILE C 13 8.293 24.298 24.942 1.00 20.53 N ATOM 107 CA ILE C 13 7.196 24.182 25.901 1.00 21.71 C ATOM 108 CB ILE C 13 7.277 25.278 26.988 1.00 21.47 C ATOM 109 CG1 ILE C 13 6.236 25.036 28.086 1.00 20.24 C ATOM 110 CG2 ILE C 13 7.086 26.658 26.373 1.00 20.55 C ATOM 111 CD1 ILE C 13 6.447 23.754 28.867 1.00 20.37 C ATOM 112 C ILE C 13 5.861 24.302 25.175 1.00 21.07 C ATOM 113 O ILE C 13 5.000 23.429 25.290 1.00 22.22 O ATOM 0 H ILE C 13 8.085 24.758 24.246 1.00 20.53 H ATOM 0 HA ILE C 13 7.213 23.314 26.329 1.00 21.71 H ATOM 0 HB ILE C 13 8.158 25.248 27.392 1.00 21.47 H ATOM 0 HG12 ILE C 13 6.276 25.772 28.716 1.00 20.24 H ATOM 0 HG13 ILE C 13 5.354 24.998 27.686 1.00 20.24 H ATOM 0 HG21 ILE C 13 7.378 27.329 27.009 1.00 20.55 H ATOM 0 HG22 ILE C 13 7.615 26.720 25.562 1.00 20.55 H ATOM 0 HG23 ILE C 13 6.147 26.787 26.165 1.00 20.55 H ATOM 0 HD11 ILE C 13 5.881 23.770 29.654 1.00 20.37 H ATOM 0 HD12 ILE C 13 6.211 22.998 28.306 1.00 20.37 H ATOM 0 HD13 ILE C 13 7.378 23.695 29.131 1.00 20.37 H TER END s$ CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 99 N THR C 12 9.083 21.642 26.327 1.00 20.97 N ATOM 100 CA THR C 12 9.725 22.948 26.407 1.00 21.31 C ATOM 101 CB THR C 12 11.241 22.810 26.634 1.00 20.73 C ATOM 102 OG1 THR C 12 11.823 22.052 25.565 1.00 23.32 O ATOM 103 CG2 THR C 12 11.523 22.114 27.957 1.00 21.87 C ATOM 104 C THR C 12 9.495 23.750 25.125 1.00 20.19 C ATOM 105 O THR C 12 10.403 23.870 24.304 1.00 21.54 O ATOM 0 HA THR C 12 9.361 23.440 27.158 1.00 21.31 H ATOM 0 HB THR C 12 11.645 23.691 26.660 1.00 20.73 H ATOM 0 HG1 THR C 12 11.728 22.460 24.837 1.00 23.32 H ATOM 0 HG21 THR C 12 12.480 22.046 28.098 1.00 21.87 H ATOM 0 HG22 THR C 12 11.132 22.619 28.687 1.00 21.87 H ATOM 0 HG23 THR C 12 11.141 21.222 27.951 1.00 21.87 H ATOM 106 N ILE C 13 8.293 24.298 24.942 1.00 20.53 N ATOM 107 CA ILE C 13 7.196 24.182 25.901 1.00 21.71 C ATOM 108 CB ILE C 13 7.277 25.278 26.988 1.00 21.47 C ATOM 109 CG1 ILE C 13 6.236 25.036 28.086 1.00 20.24 C ATOM 110 CG2 ILE C 13 7.086 26.658 26.373 1.00 20.55 C ATOM 111 CD1 ILE C 13 6.447 23.754 28.867 1.00 20.37 C ATOM 112 C ILE C 13 5.861 24.302 25.175 1.00 21.07 C ATOM 113 O ILE C 13 5.000 23.429 25.290 1.00 22.22 O ATOM 0 H ILE C 13 8.085 24.758 24.246 1.00 20.53 H ATOM 0 HA ILE C 13 7.213 23.314 26.329 1.00 21.71 H ATOM 0 HB ILE C 13 8.158 25.248 27.392 1.00 21.47 H ATOM 0 HG12 ILE C 13 6.276 25.772 28.716 1.00 20.24 H ATOM 0 HG13 ILE C 13 5.354 24.998 27.686 1.00 20.24 H ATOM 0 HG21 ILE C 13 7.378 27.329 27.009 1.00 20.55 H ATOM 0 HG22 ILE C 13 7.615 26.720 25.562 1.00 20.55 H ATOM 0 HG23 ILE C 13 6.147 26.787 26.165 1.00 20.55 H ATOM 0 HD11 ILE C 13 5.881 23.770 29.654 1.00 20.37 H ATOM 0 HD12 ILE C 13 6.211 22.998 28.306 1.00 20.37 H ATOM 0 HD13 ILE C 13 7.378 23.695 29.131 1.00 20.37 H TER END sQCRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 10 HB3 SER H 7 2.966 4.730 3.887 1.00 10.00 H ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 6 OG SER H 7 4.412 6.045 3.745 1.00 10.00 O ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 8 HA SER H 7 4.176 3.049 4.965 1.00 10.00 H ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 9 HB2 SER H 7 4.173 4.263 2.966 1.00 10.00 H ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 11 HG SER H 7 4.200 6.456 4.459 1.00 10.00 H sh CRYST1 19.756 19.585 19.568 90.00 90.00 90.00 P 1 ATOM 8 HG ASER H 7 3.729 4.456 3.369 0.50 10.00 H ATOM 4 O SER H 7 6.620 2.744 4.947 1.00 10.00 O ATOM 5 CB SER H 7 5.067 3.972 2.131 1.00 10.00 C ATOM 6 HA SER H 7 6.473 3.250 2.923 1.00 10.00 H ATOM 2 CA SER H 7 6.281 4.192 3.051 1.00 10.00 C ATOM 7 OG ASER H 7 3.884 3.774 2.885 0.50 10.00 O ATOM 1 N SER H 7 7.561 4.409 2.370 1.00 10.00 N ATOM 9 OG BSER H 7 5.247 2.836 1.302 0.50 10.00 O ATOM 10 HG BSER H 7 5.189 2.125 1.764 0.50 10.00 H ATOM 3 C SER H 7 6.112 3.781 4.520 1.00 10.00 C ATOM 19 DG22 THR H 8 2.937 5.904 7.048 1.00 10.00 D ATOM 11 N THR H 8 5.397 4.602 5.281 1.00 10.00 N ATOM 16 OG1 THR H 8 4.686 5.308 8.869 1.00 10.00 O ATOM 13 C THR H 8 3.963 3.404 6.887 1.00 10.00 C ATOM 15 CB THR H 8 4.938 5.627 7.495 1.00 10.00 C ATOM 17 CG2 THR H 8 3.757 6.410 6.935 1.00 10.00 C ATOM 14 O THR H 8 4.113 2.257 7.310 1.00 10.00 O ATOM 18 DG21 THR H 8 3.891 6.587 5.991 1.00 10.00 D ATOM 12 CA THR H 8 5.161 4.328 6.694 1.00 10.00 C ATOM 20 DG23 THR H 8 3.670 7.255 7.403 1.00 10.00 D sø CRYST1 13.051 13.521 12.472 90.00 90.00 90.00 P 1 HETATM 875 C1 IPA A 117 5.585 5.769 5.650 1.00 56.50 C HETATM 876 C2 IPA A 117 6.580 6.709 6.074 1.00 57.10 C HETATM 877 C3 IPA A 117 5.961 7.904 6.698 1.00 57.31 C HETATM 878 O2 IPA A 117 7.451 6.016 6.974 1.00 57.41 O HETATM 0 HO2 IPA A 117 8.051 6.539 7.243 1.00 57.41 H HETATM 0 H33 IPA A 117 5.379 8.340 6.056 1.00 57.31 H HETATM 0 H32 IPA A 117 5.443 7.633 7.472 1.00 57.31 H HETATM 0 H31 IPA A 117 6.656 8.521 6.975 1.00 57.31 H HETATM 0 H2 IPA A 117 7.085 7.045 5.317 1.00 57.10 H HETATM 0 H13 IPA A 117 5.064 5.482 6.416 1.00 56.50 H HETATM 0 H12 IPA A 117 5.000 6.188 5.000 1.00 56.50 H HETATM 0 H11 IPA A 117 6.017 5.000 5.247 1.00 56.50 H TER END sh CRYST1 19.756 19.585 19.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 7.561 4.409 2.370 1.00 10.00 N ATOM 2 CA SER H 7 6.281 4.192 3.051 1.00 10.00 C ATOM 3 C SER H 7 6.112 3.781 4.520 1.00 10.00 C ATOM 4 O SER H 7 6.620 2.744 4.947 1.00 10.00 O ATOM 5 CB SER H 7 5.067 3.972 2.131 1.00 10.00 C ATOM 6 HA SER H 7 6.473 3.250 2.923 1.00 10.00 H ATOM 7 OG ASER H 7 3.884 3.774 2.885 0.50 10.00 O ATOM 8 HG ASER H 7 3.210 4.055 2.449 0.50 10.00 H ATOM 9 OG BSER H 7 5.247 2.836 1.302 0.50 10.00 O ATOM 10 HG BSER H 7 5.379 3.079 0.498 0.50 10.00 H ATOM 11 N THR H 8 5.397 4.602 5.281 1.00 10.00 N ATOM 12 CA THR H 8 5.161 4.328 6.694 1.00 10.00 C ATOM 13 C THR H 8 3.963 3.404 6.887 1.00 10.00 C ATOM 14 O THR H 8 4.113 2.257 7.310 1.00 10.00 O ATOM 15 CB THR H 8 4.938 5.627 7.495 1.00 10.00 C ATOM 16 OG1 THR H 8 4.686 5.308 8.869 1.00 10.00 O ATOM 17 CG2 THR H 8 3.757 6.410 6.935 1.00 10.00 C ATOM 18 DG21 THR H 8 3.078 5.801 6.606 1.00 10.00 D ATOM 19 DG22 THR H 8 3.370 6.971 7.626 1.00 10.00 D ATOM 20 DG23 THR H 8 4.053 6.974 6.204 1.00 10.00 D sI CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 1 N PRO A 1 14.232 25.725 10.396 1.00 20.59 N ATOM 2 CA PRO A 1 15.656 25.573 10.083 1.00 20.69 C ATOM 3 CB PRO A 1 15.798 26.331 8.761 1.00 22.63 C ATOM 4 CG PRO A 1 14.742 27.375 8.819 1.00 21.05 C ATOM 5 CD PRO A 1 13.588 26.749 9.553 1.00 21.65 C ATOM 6 C PRO A 1 16.549 26.194 11.163 1.00 20.54 C ATOM 7 O PRO A 1 16.890 27.370 11.033 1.00 20.15 O ATOM 8 H2 PRO A 1 14.131 25.778 11.248 1.00 20.59 H std ATOM 9 H3 PRO A 1 13.995 24.943 10.127 1.00 20.59 H std ATOM 10 HA PRO A 1 15.881 24.641 9.935 1.00 20.69 H std ATOM 11 HB2 PRO A 1 16.680 26.729 8.691 1.00 22.63 H std ATOM 12 HB3 PRO A 1 15.638 25.725 8.020 1.00 22.63 H std ATOM 13 HG2 PRO A 1 15.075 28.148 9.302 1.00 21.05 H std ATOM 14 HG3 PRO A 1 14.480 27.622 7.918 1.00 21.05 H std ATOM 15 HD2 PRO A 1 13.141 27.409 10.106 1.00 21.65 H std ATOM 16 HD3 PRO A 1 12.974 26.334 8.927 1.00 21.65 H std ATOM 17 N CYS A 2 16.920 25.451 12.208 1.00 19.39 N ATOM 18 CA CYS A 2 16.531 24.056 12.415 1.00 18.94 C ATOM 19 C CYS A 2 16.244 23.839 13.900 1.00 20.59 C ATOM 20 O CYS A 2 16.957 24.403 14.730 1.00 19.50 O ATOM 21 H CYS A 2 17.421 25.751 12.839 1.00 19.39 H std ATOM 22 HA CYS A 2 15.742 23.845 11.891 1.00 18.94 H std ATOM 23 CB CYS A 2 17.623 23.101 11.929 1.00 20.00 C ATOM 24 SG CYS A 2 17.898 23.129 10.143 1.00 20.00 S ATOM 0 HB2 CYS A 2 18.454 23.323 12.377 1.00 20.00 H new ATOM 0 HB3 CYS A 2 17.390 22.198 12.195 1.00 20.00 H new ATOM 0 HG CYS A 2 18.769 22.353 9.860 1.00 20.00 H new ATOM 25 N ILE A 3 15.232 23.049 14.280 1.00 18.74 N ATOM 26 CA ILE A 3 14.277 22.348 13.402 1.00 17.42 C ATOM 27 CB ILE A 3 13.316 23.325 12.664 1.00 18.24 C ATOM 28 CG1 ILE A 3 12.907 24.472 13.592 1.00 18.08 C ATOM 29 CG2 ILE A 3 12.088 22.576 12.161 1.00 17.65 C ATOM 30 CD1 ILE A 3 11.879 25.414 12.996 1.00 18.72 C ATOM 31 C ILE A 3 14.903 21.352 12.416 1.00 17.75 C ATOM 32 O ILE A 3 15.097 21.655 11.238 1.00 17.97 O ATOM 33 H ILE A 3 15.069 22.892 15.110 1.00 18.74 H std ATOM 34 HA ILE A 3 13.711 21.816 13.984 1.00 17.42 H std ATOM 35 HB ILE A 3 13.760 23.703 11.889 1.00 18.24 H std ATOM 36 HG12 ILE A 3 12.530 24.098 14.404 1.00 18.08 H std ATOM 37 HG13 ILE A 3 13.693 24.998 13.807 1.00 18.08 H std ATOM 38 HG21 ILE A 3 11.575 23.159 11.581 1.00 17.65 H std ATOM 39 HG22 ILE A 3 12.374 21.792 11.666 1.00 17.65 H std ATOM 40 HG23 ILE A 3 11.550 22.307 12.922 1.00 17.65 H std ATOM 41 HD11 ILE A 3 11.824 26.210 13.548 1.00 18.72 H std ATOM 42 HD12 ILE A 3 12.153 25.653 12.097 1.00 18.72 H std ATOM 43 HD13 ILE A 3 11.018 24.969 12.971 1.00 18.72 H std ATOM 44 N THR A 4 15.190 20.152 12.916 1.00 16.98 N ATOM 45 CA THR A 4 15.689 19.051 12.095 1.00 18.61 C ATOM 46 CB THR A 4 17.201 18.838 12.300 1.00 18.25 C ATOM 47 OG1 THR A 4 17.928 19.919 11.704 1.00 18.31 O ATOM 48 CG2 THR A 4 17.655 17.530 11.668 1.00 18.01 C ATOM 49 C THR A 4 14.963 17.756 12.477 1.00 17.76 C ATOM 50 O THR A 4 15.199 17.248 13.574 1.00 16.77 O ATOM 51 H THR A 4 15.101 19.947 13.746 1.00 16.98 H std ATOM 52 HA THR A 4 15.554 19.265 11.159 1.00 18.61 H std ATOM 53 HB THR A 4 17.396 18.804 13.250 1.00 18.25 H std ATOM 54 HG1 THR A 4 17.765 19.954 10.881 1.00 18.31 H std ATOM 55 HG21 THR A 4 18.614 17.550 11.524 1.00 18.01 H std ATOM 56 HG22 THR A 4 17.443 16.784 12.250 1.00 18.01 H std ATOM 57 HG23 THR A 4 17.214 17.403 10.814 1.00 18.01 H std ATOM 58 N LEU A 5 14.092 17.196 11.629 1.00 16.14 N ATOM 59 CA LEU A 5 13.724 17.691 10.292 1.00 17.00 C ATOM 60 CB LEU A 5 12.978 19.035 10.373 1.00 16.17 C ATOM 61 CG LEU A 5 11.564 19.020 10.967 1.00 16.47 C ATOM 62 CD1 LEU A 5 11.570 18.554 12.417 1.00 16.13 C ATOM 63 CD2 LEU A 5 10.630 18.155 10.130 1.00 17.36 C ATOM 64 C LEU A 5 14.894 17.771 9.296 1.00 17.30 C ATOM 65 O LEU A 5 15.227 18.857 8.821 1.00 18.08 O ATOM 66 H LEU A 5 13.670 16.472 11.824 1.00 16.14 H std ATOM 67 HA LEU A 5 13.089 17.062 9.915 1.00 17.00 H std ATOM 68 HB2 LEU A 5 13.493 19.660 10.907 1.00 16.17 H std ATOM 69 HB3 LEU A 5 12.893 19.384 9.472 1.00 16.17 H std ATOM 70 HG LEU A 5 11.214 19.924 10.953 1.00 16.47 H std ATOM 71 HD11 LEU A 5 10.724 18.793 12.827 1.00 16.13 H std ATOM 72 HD12 LEU A 5 11.687 17.591 12.441 1.00 16.13 H std ATOM 73 HD13 LEU A 5 12.298 18.991 12.886 1.00 16.13 H std ATOM 74 HD21 LEU A 5 9.717 18.298 10.426 1.00 17.36 H std ATOM 75 HD22 LEU A 5 10.718 18.408 9.198 1.00 17.36 H std ATOM 76 HD23 LEU A 5 10.872 17.223 10.244 1.00 17.36 H std ATOM 77 N TRP A 6 15.507 16.634 8.960 1.00 16.90 N ATOM 78 CA TRP A 6 15.125 15.315 9.469 1.00 17.53 C ATOM 79 CB TRP A 6 15.441 14.230 8.431 1.00 17.50 C ATOM 80 CG TRP A 6 16.901 14.093 8.068 1.00 18.12 C ATOM 81 CD1 TRP A 6 17.948 14.834 8.543 1.00 18.89 C ATOM 82 CD2 TRP A 6 17.467 13.151 7.147 1.00 18.05 C ATOM 83 NE1 TRP A 6 19.125 14.411 7.976 1.00 18.60 N ATOM 84 CE2 TRP A 6 18.857 13.379 7.115 1.00 20.37 C ATOM 85 CE3 TRP A 6 16.932 12.136 6.347 1.00 19.14 C ATOM 86 CZ2 TRP A 6 19.719 12.631 6.315 1.00 19.76 C ATOM 87 CZ3 TRP A 6 17.789 11.395 5.553 1.00 18.94 C ATOM 88 CH2 TRP A 6 19.167 11.646 5.544 1.00 18.61 C ATOM 89 C TRP A 6 15.823 14.992 10.787 1.00 18.02 C ATOM 90 O TRP A 6 15.469 14.030 11.469 1.00 17.00 O ATOM 91 H TRP A 6 16.169 16.606 8.412 1.00 16.90 H std ATOM 92 HA TRP A 6 14.168 15.277 9.623 1.00 17.53 H std ATOM 93 HB2 TRP A 6 15.146 13.375 8.781 1.00 17.50 H std ATOM 94 HB3 TRP A 6 14.955 14.432 7.616 1.00 17.50 H std ATOM 95 HD1 TRP A 6 17.873 15.524 9.161 1.00 18.89 H std ATOM 96 HE1 TRP A 6 19.903 14.741 8.135 1.00 18.60 H std ATOM 97 HE3 TRP A 6 16.018 11.964 6.348 1.00 19.14 H std ATOM 98 HZ2 TRP A 6 20.634 12.795 6.307 1.00 19.76 H std ATOM 99 HZ3 TRP A 6 17.445 10.718 5.017 1.00 18.94 H std ATOM 100 HH2 TRP A 6 19.719 11.132 5.000 1.00 18.61 H std TER 101 TRP A 6 ATOM 102 N LYS B 7 16.104 11.520 14.704 1.00 18.31 N ATOM 103 CA LYS B 7 16.294 11.108 16.089 1.00 18.17 C ATOM 104 CB LYS B 7 17.578 11.718 16.655 1.00 17.67 C ATOM 105 CG LYS B 7 18.833 11.386 15.859 1.00 19.54 C ATOM 106 CD LYS B 7 19.123 9.893 15.862 1.00 20.73 C ATOM 107 CE LYS B 7 20.411 9.576 15.119 1.00 22.48 C ATOM 108 NZ LYS B 7 20.711 8.117 15.116 1.00 24.00 N ATOM 109 C LYS B 7 15.100 11.526 16.941 1.00 16.04 C ATOM 110 O LYS B 7 15.263 11.950 18.085 1.00 16.51 O ATOM 111 HA LYS B 7 16.370 10.142 16.129 1.00 18.17 H std ATOM 112 HB2 LYS B 7 17.484 12.683 16.668 1.00 17.67 H std ATOM 113 HB3 LYS B 7 17.708 11.389 17.558 1.00 17.67 H std ATOM 114 HG2 LYS B 7 18.713 11.670 14.939 1.00 19.54 H std ATOM 115 HG3 LYS B 7 19.592 11.843 16.254 1.00 19.54 H std ATOM 116 HD2 LYS B 7 19.217 9.586 16.777 1.00 20.73 H std ATOM 117 HD3 LYS B 7 18.397 9.423 15.423 1.00 20.73 H std ATOM 118 HE2 LYS B 7 20.327 9.869 14.198 1.00 22.48 H std ATOM 119 HE3 LYS B 7 21.149 10.035 15.550 1.00 22.48 H std ATOM 120 HZ1 LYS B 7 21.469 7.964 14.676 1.00 24.00 H std ATOM 121 HZ2 LYS B 7 20.797 7.824 15.952 1.00 24.00 H std ATOM 122 HZ3 LYS B 7 20.050 7.672 14.720 1.00 24.00 H std ATOM 123 N TYR B 8 13.905 11.402 16.370 1.00 16.27 N ATOM 124 CA TYR B 8 12.667 11.763 17.057 1.00 16.41 C ATOM 125 C TYR B 8 12.691 13.213 17.539 1.00 17.10 C ATOM 126 O TYR B 8 12.799 13.464 18.740 1.00 18.90 O ATOM 127 CB TYR B 8 12.416 10.823 18.239 1.00 20.00 C ATOM 128 CG TYR B 8 12.300 9.367 17.847 1.00 20.00 C ATOM 129 CD1 TYR B 8 11.070 8.814 17.514 1.00 20.00 C ATOM 130 CD2 TYR B 8 13.419 8.547 17.809 1.00 20.00 C ATOM 131 CE1 TYR B 8 10.959 7.484 17.155 1.00 20.00 C ATOM 132 CE2 TYR B 8 13.317 7.216 17.451 1.00 20.00 C ATOM 133 CZ TYR B 8 12.085 6.690 17.125 1.00 20.00 C ATOM 134 OH TYR B 8 11.979 5.365 16.768 1.00 20.00 O ATOM 135 H TYR B 8 13.782 11.106 15.572 1.00 16.27 H std ATOM 136 HA TYR B 8 11.924 11.664 16.441 1.00 16.41 H std ATOM 137 HB2 TYR B 8 13.148 10.901 18.870 1.00 20.00 H std ATOM 138 HB3 TYR B 8 11.585 11.079 18.669 1.00 20.00 H std ATOM 139 HD1 TYR B 8 10.308 9.347 17.534 1.00 20.00 H std ATOM 140 HD2 TYR B 8 14.251 8.899 18.028 1.00 20.00 H std ATOM 141 HE1 TYR B 8 10.129 7.127 16.935 1.00 20.00 H std ATOM 142 HE2 TYR B 8 14.076 6.678 17.430 1.00 20.00 H std ATOM 143 HH TYR B 8 12.735 5.000 16.791 1.00 20.00 H std ATOM 144 N PRO B 9 12.608 14.170 16.597 1.00 16.48 N ATOM 145 CA PRO B 9 12.577 15.606 16.896 1.00 17.55 C ATOM 146 CB PRO B 9 12.059 16.223 15.593 1.00 16.00 C ATOM 147 CG PRO B 9 12.367 15.223 14.516 1.00 15.64 C ATOM 148 CD PRO B 9 12.758 13.918 15.153 1.00 16.47 C ATOM 149 C PRO B 9 11.635 15.961 18.044 1.00 18.40 C ATOM 150 O PRO B 9 10.513 15.458 18.098 1.00 17.31 O ATOM 151 HA PRO B 9 13.468 15.939 17.085 1.00 17.55 H std ATOM 152 HB2 PRO B 9 11.102 16.368 15.660 1.00 16.00 H std ATOM 153 HB3 PRO B 9 12.520 17.059 15.424 1.00 16.00 H std ATOM 154 HG2 PRO B 9 11.578 15.100 13.966 1.00 15.64 H std ATOM 155 HG3 PRO B 9 13.099 15.559 13.975 1.00 15.64 H std ATOM 156 HD2 PRO B 9 12.154 13.216 14.863 1.00 16.47 H std ATOM 157 HD3 PRO B 9 13.680 13.702 14.943 1.00 16.47 H std ATOM 158 N LEU B 10 12.094 16.821 18.947 1.00 20.07 N ATOM 159 CA LEU B 10 11.289 17.237 20.089 1.00 19.87 C ATOM 160 CB LEU B 10 11.231 16.120 21.134 1.00 18.03 C ATOM 161 CG LEU B 10 10.403 16.407 22.389 1.00 20.45 C ATOM 162 CD1 LEU B 10 8.948 16.673 22.031 1.00 19.06 C ATOM 163 CD2 LEU B 10 10.511 15.252 23.373 1.00 20.13 C ATOM 164 C LEU B 10 11.859 18.506 20.713 1.00 19.53 C ATOM 165 O LEU B 10 12.918 18.479 21.340 1.00 21.35 O ATOM 166 H LEU B 10 12.875 17.180 18.921 1.00 20.07 H std ATOM 167 HA LEU B 10 10.385 17.425 19.791 1.00 19.87 H std ATOM 168 HB2 LEU B 10 10.855 15.330 20.715 1.00 18.03 H std ATOM 169 HB3 LEU B 10 12.137 15.929 21.424 1.00 18.03 H std ATOM 170 HG LEU B 10 10.752 17.200 22.824 1.00 20.45 H std ATOM 171 HD11 LEU B 10 8.432 16.749 22.849 1.00 19.06 H std ATOM 172 HD12 LEU B 10 8.892 17.500 21.528 1.00 19.06 H std ATOM 173 HD13 LEU B 10 8.614 15.935 21.497 1.00 19.06 H std ATOM 174 HD21 LEU B 10 9.980 15.456 24.159 1.00 20.13 H std ATOM 175 HD22 LEU B 10 10.180 14.445 22.950 1.00 20.13 H std ATOM 176 HD23 LEU B 10 11.441 15.137 23.623 1.00 20.13 H std ATOM 177 N VAL B 11 11.150 19.617 20.535 1.00 20.16 N ATOM 178 CA VAL B 11 11.583 20.898 21.081 1.00 18.60 C ATOM 179 CB VAL B 11 10.740 22.063 20.522 1.00 19.39 C ATOM 180 CG1 VAL B 11 9.284 21.932 20.952 1.00 18.61 C ATOM 181 CG2 VAL B 11 10.853 22.120 19.005 1.00 19.71 C ATOM 182 C VAL B 11 11.486 20.900 22.603 1.00 19.78 C ATOM 183 O VAL B 11 12.498 20.808 23.299 1.00 20.36 O ATOM 184 H VAL B 11 10.410 19.654 20.098 1.00 20.16 H std ATOM 185 HA VAL B 11 12.509 21.051 20.837 1.00 18.60 H std ATOM 186 HB VAL B 11 11.083 22.898 20.878 1.00 19.39 H std ATOM 187 HG11 VAL B 11 8.747 22.553 20.435 1.00 18.61 H std ATOM 188 HG12 VAL B 11 8.984 21.024 20.791 1.00 18.61 H std ATOM 189 HG13 VAL B 11 9.210 22.140 21.897 1.00 18.61 H std ATOM 190 HG21 VAL B 11 10.356 22.887 18.681 1.00 19.71 H std ATOM 191 HG22 VAL B 11 11.788 22.204 18.762 1.00 19.71 H std ATOM 192 HG23 VAL B 11 10.485 21.305 18.630 1.00 19.71 H std TER 193 VAL B 11 ATOM 194 N THR C 12 9.083 21.642 26.327 1.00 20.97 N ATOM 195 CA THR C 12 9.725 22.948 26.407 1.00 21.31 C ATOM 196 CB THR C 12 11.241 22.810 26.634 1.00 20.73 C ATOM 197 OG1 THR C 12 11.823 22.052 25.565 1.00 23.32 O ATOM 198 CG2 THR C 12 11.523 22.114 27.957 1.00 21.87 C ATOM 199 C THR C 12 9.495 23.750 25.125 1.00 20.19 C ATOM 200 O THR C 12 10.403 23.870 24.304 1.00 21.54 O ATOM 201 HA THR C 12 9.361 23.441 27.159 1.00 21.31 H std ATOM 202 HB THR C 12 11.645 23.691 26.660 1.00 20.73 H std ATOM 203 HG1 THR C 12 11.728 22.460 24.837 1.00 23.32 H std ATOM 204 HG21 THR C 12 12.480 22.046 28.098 1.00 21.87 H std ATOM 205 HG22 THR C 12 11.132 22.619 28.687 1.00 21.87 H std ATOM 206 HG23 THR C 12 11.141 21.222 27.951 1.00 21.87 H std ATOM 207 N ILE C 13 8.293 24.298 24.942 1.00 20.53 N ATOM 208 CA ILE C 13 7.196 24.182 25.901 1.00 21.71 C ATOM 209 CB ILE C 13 7.277 25.278 26.988 1.00 21.47 C ATOM 210 CG1 ILE C 13 6.236 25.036 28.086 1.00 20.24 C ATOM 211 CG2 ILE C 13 7.086 26.658 26.373 1.00 20.55 C ATOM 212 CD1 ILE C 13 6.447 23.754 28.867 1.00 20.37 C ATOM 213 C ILE C 13 5.861 24.302 25.175 1.00 21.07 C ATOM 214 O ILE C 13 5.000 23.429 25.290 1.00 22.22 O ATOM 215 H ILE C 13 8.085 24.758 24.246 1.00 20.53 H std ATOM 216 HA ILE C 13 7.213 23.312 26.330 1.00 21.71 H std ATOM 217 HB ILE C 13 8.158 25.248 27.392 1.00 21.47 H std ATOM 218 HG12 ILE C 13 6.276 25.772 28.716 1.00 20.24 H std ATOM 219 HG13 ILE C 13 5.353 24.998 27.686 1.00 20.24 H std ATOM 220 HG21 ILE C 13 7.378 27.329 27.009 1.00 20.55 H std ATOM 221 HG22 ILE C 13 7.615 26.720 25.562 1.00 20.55 H std ATOM 222 HG23 ILE C 13 6.147 26.787 26.165 1.00 20.55 H std ATOM 223 HD11 ILE C 13 5.881 23.770 29.654 1.00 20.37 H std ATOM 224 HD12 ILE C 13 6.211 22.998 28.306 1.00 20.37 H std ATOM 225 HD13 ILE C 13 7.378 23.695 29.131 1.00 20.37 H std TER 226 ILE C 13 END iiii 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