0 0 2 This is a remark line molecule.res DIQ XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 CM c3 M 3 2 1 1.540 111.208 180.000 0.32569 5 HM1 h1 E 4 3 2 1.089 147.718 -153.787 -0.01250 6 HM2 h1 E 4 3 2 1.090 77.066 -53.766 -0.01250 7 N1 n3 M 4 3 2 1.461 44.455 176.134 -0.47130 8 C8 c3 3 7 4 3 1.458 106.013 -154.779 -0.03070 9 C7A c3 B 8 7 4 1.520 113.763 178.472 0.00593 10 C3A c3 3 9 8 7 1.572 108.983 53.993 -0.01271 11 C3 c3 B 10 9 8 1.509 110.097 -52.536 -0.18133 12 H31 hc E 11 10 9 1.090 108.061 177.602 0.11501 13 H32 hc E 11 10 9 1.090 108.069 -65.699 0.11501 14 C4 c3 3 10 9 8 1.517 110.743 -173.112 -0.04261 15 C5 c3 3 14 10 9 1.522 112.907 48.231 0.06812 16 C6 c3 3 15 14 10 1.517 111.006 -56.763 -0.00312 17 C7 c3 B 16 15 14 1.513 106.836 63.046 0.04932 18 H71 hc E 17 16 15 1.090 110.221 175.606 -0.00199 19 H72 hc E 17 16 15 1.090 110.248 55.626 -0.00199 20 H61 hc E 16 15 14 1.090 106.864 -56.962 -0.01227 21 H62 hc E 16 15 14 1.090 106.816 -176.933 -0.01227 22 H51 hc E 15 14 10 1.090 111.031 -176.750 -0.00344 23 H52 hc E 15 14 10 1.090 111.013 63.217 -0.00344 24 H41 hc E 14 10 9 1.090 112.908 -71.757 -0.00230 25 H42 hc E 14 10 9 1.090 112.879 168.223 -0.00230 26 H3A hc E 10 9 8 1.090 108.050 66.362 0.03362 27 H7A hc E 9 8 7 1.090 105.568 173.890 0.03898 28 H81 h1 E 8 7 4 1.089 113.764 58.481 0.03303 29 H82 h1 E 8 7 4 1.090 113.747 -61.513 0.03303 30 C2 c3 M 7 4 3 1.472 113.353 82.941 -0.07621 31 H2 h1 E 30 7 4 1.090 107.585 60.004 0.09357 32 C c M 30 7 4 1.523 117.213 -59.972 0.48103 33 O o E 32 30 7 1.231 119.469 -51.652 -0.50936 LOOP C7 C7A C2 C3 IMPROPER +M C2 C O DONE STOP 0 0 2 This is a remark line molecule.res HPH XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N n M 3 2 1 1.540 111.208 180.000 -0.38408 5 H hn E 4 3 2 1.030 135.370 31.493 0.25384 6 CA c3 M 4 3 2 1.454 89.685 -103.444 0.09744 7 CB c3 3 6 4 3 1.537 108.624 103.162 -0.02808 8 CG ca S 7 6 4 1.510 111.826 -46.755 -0.00881 9 CD1 ca B 8 7 6 1.391 119.744 -72.150 -0.14988 10 CE1 ca B 9 8 7 1.391 119.107 177.739 -0.15146 11 CZ ca B 10 9 8 1.385 120.032 -0.194 -0.11304 12 CE2 ca B 11 10 9 1.392 120.370 0.316 -0.15146 13 CD2 ca S 12 11 10 1.382 120.297 -0.293 -0.14988 14 HD2 ha E 13 12 11 1.090 120.484 -179.843 0.13130 15 HE2 ha E 12 11 10 1.090 119.830 179.711 0.13203 16 HZ ha E 11 10 9 1.090 119.816 -179.655 0.11785 17 HE1 ha E 10 9 8 1.090 120.010 179.811 0.13203 18 HD1 ha E 9 8 7 1.090 120.459 -2.256 0.13130 19 HB1 hc E 7 6 4 1.091 111.811 -166.753 0.05743 20 HB2 hc E 7 6 4 1.090 111.806 73.234 0.05743 21 HA h1 E 6 4 3 1.090 111.638 -17.223 0.10137 22 C c3 M 6 4 3 1.543 107.226 -134.373 0.13871 23 O oh S 22 6 4 1.422 106.918 -74.589 -0.66574 24 HO ho E 23 22 6 1.030 109.496 134.492 0.40394 25 HC h1 E 22 6 4 1.089 111.901 42.155 0.04778 LOOP CD2 CG IMPROPER CB CD2 CG CD1 CG CE1 CD1 HD1 CZ CD1 CE1 HE1 CE2 CE1 CZ HZ CZ CD2 CE2 HE2 CE2 CG CD2 HD2 DONE STOP 0 0 2 This is a remark line molecule.res NTB XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N n M 3 2 1 1.540 111.208 180.000 -0.42730 5 H hn E 4 3 2 1.030 133.101 -158.722 0.28609 6 C c3 M 4 3 2 1.451 74.527 -45.609 0.36116 7 C2 c3 3 6 4 3 1.506 111.149 -15.853 -0.54171 8 H21 hc E 7 6 4 1.090 109.526 -179.999 0.15613 9 H22 hc E 7 6 4 1.090 109.489 -60.032 0.15613 10 H23 hc E 7 6 4 1.090 109.495 59.989 0.15613 11 C3 c3 3 6 4 3 1.530 112.163 109.373 -0.54171 12 H31 hc E 11 6 4 1.090 109.504 -179.981 0.15613 13 H32 hc E 11 6 4 1.090 109.515 -60.016 0.15613 14 H33 hc E 11 6 4 1.090 109.487 60.015 0.15613 15 C1 c3 M 6 4 3 1.506 105.892 -131.765 -0.54171 16 H11 hc E 15 6 4 1.090 109.526 179.988 0.15613 17 H12 hc E 15 6 4 1.090 109.524 -60.010 0.15613 18 H13 hc E 15 6 4 1.090 109.526 59.987 0.15613 LOOP IMPROPER DONE STOP 0 0 2 This is a remark line molecule.res ASG XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N n M 3 2 1 1.540 111.208 180.000 -0.67727 5 H hn E 4 3 2 1.030 18.073 -48.426 0.37826 6 CA c3 M 4 3 2 1.447 109.961 -169.194 0.19880 7 CB c3 3 6 4 3 1.499 109.901 -46.833 -0.28489 8 CG c B 7 6 4 1.509 107.049 -67.940 0.75751 9 OD1 o E 8 7 6 1.221 122.581 -48.820 -0.57341 10 ND2 n B 8 7 6 1.309 121.271 127.233 -0.89175 11 HD21 hn E 10 8 7 1.030 119.996 3.703 0.40540 12 HD22 hn E 10 8 7 1.030 119.987 -176.297 0.40540 13 HB3 hc E 7 6 4 1.090 107.067 172.035 0.08440 14 HB2 hc E 7 6 4 1.090 107.050 52.078 0.08440 15 HA h1 E 6 4 3 1.090 112.008 -164.967 0.06200 16 C c M 6 4 3 1.520 112.028 75.052 0.63255 17 O o E 16 6 4 1.237 124.417 -99.105 -0.58140 LOOP IMPROPER CB ND2 CG OD1 +M CA C O DONE STOP 0 0 2 This is a remark line molecule.res QNC XYZ 0 CORRECT OMIT DU BEG 0.0000 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000 4 N1 nb M 3 2 1 1.540 111.208 180.000 -0.59848 5 C8A ca S 4 3 2 1.337 56.715 -5.955 0.47358 6 C4A ca B 5 4 3 1.402 118.769 160.967 0.06360 7 C4 ca B 6 5 4 1.398 119.940 -0.091 -0.13727 8 C3 ca S 7 6 5 1.396 119.425 0.125 -0.24170 9 H3 ha E 8 7 6 1.090 120.479 -179.748 0.14936 10 H4 ha E 7 6 5 1.090 120.278 -179.888 0.15895 11 C5 ca B 6 5 4 1.394 119.338 179.662 -0.23984 12 C6 ca B 11 6 5 1.401 119.102 -0.089 -0.16794 13 C7 ca B 12 11 6 1.400 121.073 -0.012 -0.10616 14 C8 ca S 13 12 11 1.391 119.913 0.002 -0.29925 15 H8 ha E 14 13 12 1.090 120.533 -179.879 0.15907 16 H7 ha E 13 12 11 1.090 120.040 -179.969 0.14837 17 H6 ha E 12 11 6 1.090 119.481 -179.999 0.14967 18 H5 ha E 11 6 5 1.090 120.468 179.894 0.15992 19 C2 ca M 4 3 2 1.359 164.419 89.843 0.25778 20 C c M 19 4 3 1.399 118.124 98.832 0.69849 21 O o E 20 19 4 1.235 125.343 -172.074 -0.62815 LOOP C8 C8A C2 C3 IMPROPER C8 C4A C8A N1 C5 C8A C4A C4 C4A C3 C4 H4 C2 C4 C3 H3 C6 C4A C5 H5 C5 C7 C6 H6 C6 C8 C7 H7 C7 C8A C8 H8 C C3 C2 N1 +M C2 C O DONE STOP