REMARK This residue is converted from PDB Protein Databank automatically.The original name of this chemical component in PDB is = "1-AZEPAN-1-YL-2-PHENYL-2-(4-THIOXO-1,4-DIHYDRO-PYRAZOLO[3,4-D]PYRIMIDIN-5-YL)ETHANONE ADDUCT" RESIDUE TDT 36 127 1 127 1 CHI1 0 0 0.0000 2 1 4 5 38 2 CHI2 0 0 0.0000 1 4 5 6 38 3 CHI3 0 0 0.0000 4 5 8 9 38 4 CHI4 0 0 0.0000 5 8 9 10 38 5 CHI5 0 0 0.0000 8 9 10 11 35 6 CHI6 0 0 0.0000 9 10 11 12 34 7 CHI7 0 0 0.0000 10 11 13 14 33 8 CHI8 0 0 0.0000 11 13 15 16 32 9 CHI9 0 0 0.0000 13 15 17 18 31 10 CHI10 0 0 0.0000 22 23 25 26 28 11 PHI1 0 0 0.0000 2 1 39 40 0 12 PHI2 0 0 0.0000 1 39 40 44 0 13 PHI3 0 0 0.0000 39 40 44 54 0 14 CHI11 0 0 0.0000 40 44 45 46 52 15 CHI12 0 0 0.0000 44 45 46 47 47 16 CHI13 0 0 0.0000 44 45 48 49 51 17 CHI14 0 0 0.0000 45 48 49 50 50 18 PHI4 0 0 0.0000 40 44 54 55 0 19 PHI5 0 0 0.0000 44 54 55 57 0 20 PHI6 0 0 0.0000 54 55 57 67 0 21 CHI15 0 0 0.0000 55 57 58 59 66 22 CHI16 0 0 0.0000 58 59 60 61 65 23 CHI17 0 0 0.0000 59 60 62 63 65 24 PHI7 0 0 0.0000 55 57 67 69 0 25 PHI8 0 0 0.0000 67 69 71 73 0 26 PHI9 0 0 0.0000 69 71 73 127 0 27 CHI18 0 0 0.0000 77 78 79 80 121 28 CHI19 0 0 0.0000 78 79 80 81 106 29 CHI20 0 0 0.0000 79 80 81 82 105 30 CHI21 0 0 0.0000 80 81 82 83 93 31 CHI22 0 0 0.0000 81 82 83 84 90 32 CHI23 0 0 0.0000 82 83 84 85 87 33 CHI24 0 0 0.0000 80 81 94 95 105 34 CHI25 0 0 0.0000 81 94 95 96 102 35 CHI26 0 0 0.0000 94 95 96 97 99 36 CHI27 0 0 0.0000 78 79 107 108 118 1 PN P_ALI 0 0.0000 0.2620 -4.5320 -0.0580 2 3 4 39 0 2 O1N O_XXX 0 0.0000 0.4860 -4.4120 1.4660 1 0 0 0 0 3 O2N O_XXX 0 0.0000 -0.2000 -5.9660 -0.3990 1 0 0 0 0 4 O3P O_EST 0 0.0000 -0.8660 -3.4800 -0.5190 1 5 0 0 0 5 PA P_ALI 0 0.0000 -2.0040 -3.4890 0.6200 4 6 7 8 0 6 O1A O_XXX 0 0.0000 -2.8490 -4.7760 0.4940 5 0 0 0 0 7 O2A O_XXX 0 0.0000 -1.3380 -3.4450 2.0130 5 0 0 0 0 8 O5B O_EST 0 0.0000 -2.9540 -2.2020 0.4390 5 9 0 0 0 9 C5B C_ALI 0 0.0000 -3.8640 -2.2020 1.5410 8 10 36 37 0 10 C4B C_ALI 0 0.0000 -4.8010 -0.9980 1.4290 9 11 16 35 0 11 C3B C_ALI 0 0.0000 -5.7080 -0.9220 2.6720 10 12 13 34 0 12 O3B O_BYL 0 0.0000 -5.5110 0.3100 3.3690 11 0 0 0 0 13 C2B C_ALI 0 0.0000 -7.1460 -0.9950 2.0950 11 14 15 33 0 14 O2B O_BYL 0 0.0000 -8.0140 -0.0860 2.7740 13 0 0 0 0 15 C1B C_ALI 0 0.0000 -6.9270 -0.5580 0.6240 13 16 17 32 0 16 O4B O_EST 0 0.0000 -5.6550 -1.1480 0.2820 10 15 0 0 0 17 N9A N_AMO 0 0.0000 -7.9890 -1.0850 -0.2380 15 18 29 0 0 18 C4A C_ARO 0 0.0000 -9.1840 -0.4730 -0.5200 17 19 22 0 0 19 N3A N_AMO 0 0.0000 -9.7530 0.6780 -0.1780 18 20 0 0 0 20 C2A C_ARO 0 0.0000 -10.9470 0.9970 -0.6310 19 21 24 0 0 21 H2A H_ALI 0 0.0000 -11.3820 1.9390 -0.3310 20 0 0 0 0 22 C5A C_ARO 0 0.0000 -9.8700 -1.3440 -1.3830 18 23 30 0 0 23 C6A C_ARO 0 0.0000 -11.1420 -0.9590 -1.8400 22 24 25 0 0 24 N1A N_AMO 0 0.0000 -11.6320 0.2090 -1.4390 20 23 0 0 0 25 N6A N_AMO 0 0.0000 -11.8680 -1.7780 -2.6870 23 26 27 0 0 26 H6A1 H_AMI 0 0.0000 -11.5000 -2.6290 -2.9720 25 0 0 0 28 27 H6A2 H_AMI 0 0.0000 -12.7450 -1.5020 -2.9960 25 0 0 0 28 28 Q1 PSEUD 0 0.0000 -12.1225 -2.0655 -2.9840 0 0 0 0 0 29 C8A C_ARO 0 0.0000 -7.9720 -2.2750 -0.9010 17 30 31 0 0 30 N7A N_AMO 0 0.0000 -9.0770 -2.4260 -1.5730 22 29 0 0 0 31 H8A H_ALI 0 0.0000 -7.1610 -2.9890 -0.8740 29 0 0 0 0 32 H1B H_ALI 0 0.0000 -6.8790 0.5290 0.5500 15 0 0 0 0 33 H2B H_ALI 0 0.0000 -7.5350 -2.0120 2.1440 13 0 0 0 0 34 H3B H_ALI 0 0.0000 -5.5190 -1.7670 3.3340 11 0 0 0 0 35 H4B H_ALI 0 0.0000 -4.2180 -0.0810 1.3390 10 0 0 0 0 36 H5B1 H_ALI 0 0.0000 -4.4500 -3.1210 1.5280 9 0 0 0 38 37 H5B2 H_ALI 0 0.0000 -3.3040 -2.1410 2.4740 9 0 0 0 38 38 Q2 PSEUD 0 0.0000 -3.8770 -2.6310 2.0010 0 0 0 0 0 39 O5M O_EST 0 0.0000 1.6390 -4.2140 -0.8290 1 40 0 0 0 40 C5M C_ALI 0 0.0000 2.6260 -5.0990 -0.2940 39 41 42 44 0 41 H5M1 H_ALI 0 0.0000 2.3180 -6.1310 -0.4610 40 0 0 0 43 42 H5M2 H_ALI 0 0.0000 2.7320 -4.9200 0.7760 40 0 0 0 43 43 Q3 PSEUD 0 0.0000 2.5250 -5.5255 0.1575 0 0 0 0 0 44 C4M C_ALI 0 0.0000 3.9660 -4.8470 -0.9880 40 45 53 54 0 45 C3M C_ALI 0 0.0000 5.0400 -5.8250 -0.4600 44 46 48 52 0 46 O3M O_HYD 0 0.0000 5.1930 -6.9300 -1.3520 45 47 0 0 0 47 H1 H_OXY 0 0.0000 5.8720 -7.5040 -0.9720 46 0 0 0 0 48 C2M C_ALI 0 0.0000 6.3330 -4.9770 -0.4190 45 49 51 55 0 49 O2M O_HYD 0 0.0000 7.3250 -5.5350 -1.2830 48 50 0 0 0 50 H2 H_OXY 0 0.0000 7.5180 -6.4230 -0.9500 49 0 0 0 0 51 H2M H_ALI 0 0.0000 6.7120 -4.9070 0.6010 48 0 0 0 0 52 H3M H_ALI 0 0.0000 4.7790 -6.1750 0.5390 45 0 0 0 0 53 H4M H_ALI 0 0.0000 3.8590 -4.9500 -2.0680 44 0 0 0 0 54 O4M O_EST 0 0.0000 4.4670 -3.5340 -0.6550 44 55 0 0 0 55 C1M C_ALI 0 0.0000 5.8850 -3.5880 -0.9240 48 54 56 57 0 56 H1M H_ALI 0 0.0000 6.0710 -3.4950 -1.9940 55 0 0 0 0 57 N1N N_AMI 0 0.0000 6.5830 -2.5290 -0.1920 55 58 67 0 0 58 C2N C_BYL 0 0.0000 7.4270 -1.6820 -0.8550 57 59 66 0 0 59 C3N C_BYL 0 0.0000 7.7960 -0.5140 -0.2990 58 60 71 0 0 60 C7N C_BYL 0 0.0000 8.6780 0.3400 -1.0020 59 61 62 0 0 61 O7N O_BYL 0 0.0000 9.0940 0.0150 -2.1000 60 0 0 0 0 62 N7N N_AMO 0 0.0000 9.0570 1.5130 -0.4580 60 63 64 0 0 63 H7N1 H_AMI 0 0.0000 9.6610 2.0990 -0.9400 62 0 0 0 65 64 H7N2 H_AMI 0 0.0000 8.7220 1.7740 0.4140 62 0 0 0 65 65 Q4 PSEUD 0 0.0000 9.1915 1.9365 -0.2630 0 0 0 0 0 66 H2N H_ALI 0 0.0000 7.7990 -1.9520 -1.8320 58 0 0 0 0 67 C6N C_BYL 0 0.0000 6.3880 -2.3860 1.1750 57 68 69 0 0 68 H6N H_ALI 0 0.0000 5.9660 -3.2030 1.7410 67 0 0 0 0 69 C5N C_BYL 0 0.0000 6.7080 -1.2690 1.7910 67 70 71 0 0 70 H5N H_ALI 0 0.0000 6.5470 -1.1920 2.8560 69 0 0 0 0 71 C4N C_ALI 0 0.0000 7.2970 -0.1010 1.0560 59 69 72 73 0 72 H4N H_ALI 0 0.0000 8.1210 0.3100 1.6390 71 0 0 0 0 73 N3 N_AMI 0 0.0000 6.2680 0.9280 0.8850 71 74 127 0 0 74 C19 C_ARO 0 0.0000 4.9630 0.6880 0.6760 73 75 126 0 0 75 C17 C_ARO 0 0.0000 4.3280 1.8990 0.5670 74 76 77 0 0 76 C16 C_ARO 0 0.0000 5.3610 2.9360 0.7280 75 123 127 0 0 77 C18 C_ARO 0 0.0000 2.9490 2.3470 0.3420 75 78 125 0 0 78 N2 N_AMO 0 0.0000 2.7270 3.6810 0.2990 77 79 122 0 0 79 C C_ALI 0 0.0000 1.3660 4.1750 0.0760 78 80 107 121 0 80 C1 C_BYL 0 0.0000 1.3080 4.9150 -1.2350 79 81 106 0 0 81 N N_AMO 0 0.0000 0.1620 4.9430 -1.9440 80 82 94 0 0 82 C2 C_ALI 0 0.0000 0.1750 5.5410 -3.2600 81 83 91 92 0 83 C3 C_ALI 0 0.0000 -0.1320 7.0550 -3.1460 82 84 88 89 0 84 C7 C_ALI 0 0.0000 -1.5450 7.2640 -2.7950 83 85 86 96 0 85 H71 H_ALI 0 0.0000 -1.7470 8.3350 -2.7940 84 0 0 0 87 86 H72 H_ALI 0 0.0000 -2.1650 6.8000 -3.5630 84 0 0 0 87 87 Q5 PSEUD 0 0.0000 -1.9560 7.5675 -3.1785 0 0 0 0 0 88 H31 H_ALI 0 0.0000 0.5000 7.4940 -2.3750 83 0 0 0 90 89 H32 H_ALI 0 0.0000 0.0780 7.5380 -4.1000 83 0 0 0 90 90 Q6 PSEUD 0 0.0000 0.2890 7.5160 -3.2375 0 0 0 0 0 91 H21 H_ALI 0 0.0000 1.1580 5.4030 -3.7110 82 0 0 0 93 92 H22 H_ALI 0 0.0000 -0.5800 5.0630 -3.8830 82 0 0 0 93 93 Q7 PSEUD 0 0.0000 0.2890 5.2330 -3.7970 0 0 0 0 0 94 C4 C_ALI 0 0.0000 -1.0530 4.3570 -1.3460 81 95 103 104 0 95 C5 C_ALI 0 0.0000 -2.2980 5.2350 -1.5930 94 96 100 101 0 96 C6 C_ALI 0 0.0000 -1.9470 6.6940 -1.4380 84 95 97 98 0 97 H61 H_ALI 0 0.0000 -1.1150 6.7960 -0.7410 96 0 0 0 99 98 H62 H_ALI 0 0.0000 -2.8110 7.2380 -1.0570 96 0 0 0 99 99 Q8 PSEUD 0 0.0000 -1.9630 7.0170 -0.8990 0 0 0 0 0 100 H51 H_ALI 0 0.0000 -3.0740 4.9720 -0.8740 95 0 0 0 102 101 H52 H_ALI 0 0.0000 -2.6680 5.0570 -2.6020 95 0 0 0 102 102 Q9 PSEUD 0 0.0000 -2.8710 5.0145 -1.7380 0 0 0 0 0 103 H41 H_ALI 0 0.0000 -1.2250 3.3700 -1.7760 94 0 0 0 105 104 H42 H_ALI 0 0.0000 -0.9020 4.2520 -0.2720 94 0 0 0 105 105 Q10 PSEUD 0 0.0000 -1.0635 3.8110 -1.0240 0 0 0 0 0 106 O O_BYL 0 0.0000 2.2940 5.4860 -1.6530 80 0 0 0 0 107 C8 C_ARO 0 0.0000 0.9800 5.1070 1.1960 79 108 112 0 0 108 C9 C_ARO 0 0.0000 1.5430 6.3670 1.2720 107 109 111 0 0 109 C10 C_ARO 0 0.0000 1.1890 7.2210 2.2990 108 110 114 0 0 110 H10 H_ALI 0 0.0000 1.6290 8.2060 2.3590 109 0 0 0 119 111 H9 H_ALI 0 0.0000 2.2600 6.6840 0.5290 108 0 0 0 118 112 C13 C_ARO 0 0.0000 0.0590 4.7030 2.1440 107 113 117 0 0 113 C12 C_ARO 0 0.0000 -0.2920 5.5560 3.1740 112 114 116 0 0 114 C11 C_ARO 0 0.0000 0.2720 6.8160 3.2500 109 113 115 0 0 115 H11 H_ALI 0 0.0000 -0.0040 7.4830 4.0530 114 0 0 0 0 116 H12 H_ALI 0 0.0000 -1.0090 5.2390 3.9170 113 0 0 0 119 117 H13 H_ALI 0 0.0000 -0.3820 3.7190 2.0850 112 0 0 0 118 118 Q11 PSEUD 0 0.0000 0.9390 5.2015 1.3070 0 0 0 0 120 119 Q12 PSEUD 0 0.0000 0.3100 6.7225 3.1380 0 0 0 0 120 120 QQA PSEUD 0 0.0000 0.6245 5.9620 2.2225 0 0 0 0 0 121 H H_ALI 0 0.0000 0.6740 3.3330 0.0490 79 0 0 0 0 122 C15 C_ARO 0 0.0000 3.7410 4.5730 0.4580 78 123 124 0 0 123 N1 N_AMO 0 0.0000 4.9780 4.2410 0.6590 76 122 0 0 0 124 H15 H_ALI 0 0.0000 3.5010 5.6250 0.4130 122 0 0 0 0 125 S S_OXY 0 0.0000 1.6710 1.2250 0.1430 77 0 0 0 0 126 H19 H_ALI 0 0.0000 4.4980 -0.2840 0.6060 74 0 0 0 0 127 N4 N_AMI 0 0.0000 6.4960 2.3080 0.9210 73 76 0 0 0