FMO DATABASE

FMODB ID: 6RYRZ

Calculation Name: 4C47-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4C47

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZL65

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1663147.22148
FMO2-HF: Nuclear repulsion	1587637.507614
FMO2-HF: Total energy	-75509.713866
FMO2-MP2: Total energy	-75732.144384

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:24:TYR)

Summations of interaction energy for fragment #1(B:24:TYR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-30.332	-27.839	0.08	-1.384	-1.19	-0.006

Interaction energy analysis for fragmet #1(B:24:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.916

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	26	ALA	0	0.025	0.018	3.107	-15.555	-13.062	0.080	-1.384	-1.190	-0.006
4	B	27	ASP	-1	-0.856	-0.930	5.649	-28.926	-28.926	0.000	0.000	0.000	0.000
5	B	28	LYS	1	0.878	0.917	8.068	21.638	21.638	0.000	0.000	0.000	0.000
6	B	29	HIS	0	0.024	0.008	11.268	2.538	2.538	0.000	0.000	0.000	0.000
7	B	30	LEU	0	0.038	0.028	9.247	1.010	1.010	0.000	0.000	0.000	0.000
8	B	31	VAL	0	-0.016	-0.013	10.411	1.089	1.089	0.000	0.000	0.000	0.000
9	B	32	GLU	-1	-0.835	-0.910	13.076	-17.825	-17.825	0.000	0.000	0.000	0.000
10	B	33	GLU	-1	-0.936	-0.963	15.634	-17.876	-17.876	0.000	0.000	0.000	0.000
11	B	34	MET	0	-0.065	-0.036	13.021	0.321	0.321	0.000	0.000	0.000	0.000
12	B	35	LYS	1	0.943	0.982	16.690	17.080	17.080	0.000	0.000	0.000	0.000
13	B	36	GLU	-1	-0.914	-0.957	18.887	-12.843	-12.843	0.000	0.000	0.000	0.000
14	B	37	GLN	0	0.043	0.020	19.667	1.058	1.058	0.000	0.000	0.000	0.000
15	B	38	GLN	0	-0.018	-0.008	20.096	0.277	0.277	0.000	0.000	0.000	0.000
16	B	39	LYS	1	0.970	0.983	22.056	13.229	13.229	0.000	0.000	0.000	0.000
17	B	40	GLU	-1	-0.916	-0.961	24.674	-11.994	-11.994	0.000	0.000	0.000	0.000
18	B	41	GLN	0	-0.094	-0.046	21.743	0.628	0.628	0.000	0.000	0.000	0.000
19	B	42	GLU	-1	-0.875	-0.933	26.172	-11.060	-11.060	0.000	0.000	0.000	0.000
20	B	43	THR	0	-0.084	-0.044	28.024	0.585	0.585	0.000	0.000	0.000	0.000
21	B	44	LYS	1	0.940	0.966	27.442	11.674	11.674	0.000	0.000	0.000	0.000
22	B	45	ILE	0	0.034	0.025	27.431	0.369	0.369	0.000	0.000	0.000	0.000
23	B	46	ASN	0	0.010	-0.001	31.543	0.546	0.546	0.000	0.000	0.000	0.000
24	B	47	LEU	0	-0.046	-0.015	34.226	0.384	0.384	0.000	0.000	0.000	0.000
25	B	48	LEU	0	0.003	-0.003	32.674	0.331	0.331	0.000	0.000	0.000	0.000
26	B	49	GLU	-1	-0.910	-0.956	33.871	-9.118	-9.118	0.000	0.000	0.000	0.000
27	B	50	LYS	1	0.843	0.912	37.477	7.836	7.836	0.000	0.000	0.000	0.000
28	B	51	GLN	0	0.008	-0.010	38.869	0.151	0.151	0.000	0.000	0.000	0.000
29	B	52	GLN	0	0.028	0.016	39.387	0.160	0.160	0.000	0.000	0.000	0.000
30	B	53	LYS	1	0.947	0.979	39.605	8.221	8.221	0.000	0.000	0.000	0.000
31	B	54	GLU	-1	-0.894	-0.936	43.967	-7.115	-7.115	0.000	0.000	0.000	0.000
32	B	55	GLN	0	-0.049	-0.028	42.065	0.205	0.205	0.000	0.000	0.000	0.000
33	B	56	GLU	-1	-0.864	-0.921	45.209	-6.788	-6.788	0.000	0.000	0.000	0.000
34	B	57	ALA	0	-0.005	0.000	47.041	0.183	0.183	0.000	0.000	0.000	0.000
35	B	58	LYS	1	0.933	0.958	47.717	6.863	6.863	0.000	0.000	0.000	0.000
36	B	59	ILE	0	0.035	0.023	46.984	0.158	0.158	0.000	0.000	0.000	0.000
37	B	60	ASN	0	-0.023	-0.019	49.727	0.262	0.262	0.000	0.000	0.000	0.000
38	B	61	LEU	0	-0.055	-0.022	53.007	0.147	0.147	0.000	0.000	0.000	0.000
39	B	62	LEU	0	0.010	0.004	52.600	0.146	0.146	0.000	0.000	0.000	0.000
40	B	63	GLU	-1	-0.898	-0.946	52.234	-6.089	-6.089	0.000	0.000	0.000	0.000
41	B	64	LYS	1	0.942	0.976	55.238	5.956	5.956	0.000	0.000	0.000	0.000
42	B	65	GLN	0	0.006	0.007	59.090	0.095	0.095	0.000	0.000	0.000	0.000
43	B	66	GLN	0	0.027	0.013	56.557	0.127	0.127	0.000	0.000	0.000	0.000
44	B	67	ALA	0	0.015	0.007	60.323	0.095	0.095	0.000	0.000	0.000	0.000
45	B	68	THR	0	-0.017	-0.017	61.983	0.123	0.123	0.000	0.000	0.000	0.000
46	B	69	ILE	0	0.032	0.022	62.515	0.114	0.114	0.000	0.000	0.000	0.000
47	B	70	ILE	0	0.022	0.027	61.093	0.105	0.105	0.000	0.000	0.000	0.000
48	B	71	ASN	0	-0.031	-0.024	65.480	0.164	0.164	0.000	0.000	0.000	0.000
49	B	72	THR	0	-0.019	-0.016	67.887	0.113	0.113	0.000	0.000	0.000	0.000
50	B	73	THR	0	0.015	-0.012	67.723	0.087	0.087	0.000	0.000	0.000	0.000
51	B	74	LYS	1	0.963	0.992	69.145	4.668	4.668	0.000	0.000	0.000	0.000
52	B	75	LYS	1	0.910	0.956	70.947	4.629	4.629	0.000	0.000	0.000	0.000
53	B	76	VAL	0	0.030	0.026	73.161	0.073	0.073	0.000	0.000	0.000	0.000
54	B	77	THR	0	-0.030	-0.026	71.731	0.048	0.048	0.000	0.000	0.000	0.000
55	B	78	GLU	-1	-0.887	-0.912	74.789	-4.112	-4.112	0.000	0.000	0.000	0.000
56	B	79	VAL	0	0.011	-0.002	76.847	0.069	0.069	0.000	0.000	0.000	0.000
57	B	80	VAL	0	0.031	0.014	77.285	0.064	0.064	0.000	0.000	0.000	0.000
58	B	81	GLY	0	0.030	0.020	78.709	0.048	0.048	0.000	0.000	0.000	0.000
59	B	82	ARG	1	0.789	0.850	80.150	4.097	4.097	0.000	0.000	0.000	0.000
60	B	83	VAL	0	-0.007	0.007	82.777	0.055	0.055	0.000	0.000	0.000	0.000
61	B	84	GLU	-1	-0.849	-0.905	80.865	-3.992	-3.992	0.000	0.000	0.000	0.000
62	B	85	ARG	1	0.904	0.939	80.117	4.048	4.048	0.000	0.000	0.000	0.000
63	B	86	LYS	1	0.954	0.987	85.833	3.722	3.722	0.000	0.000	0.000	0.000
64	B	87	GLN	0	0.034	0.024	87.316	0.033	0.033	0.000	0.000	0.000	0.000
65	B	88	ARG	1	0.857	0.911	83.252	3.899	3.899	0.000	0.000	0.000	0.000
66	B	89	LEU	0	-0.043	-0.023	89.382	0.019	0.019	0.000	0.000	0.000	0.000
67	B	90	PHE	0	-0.015	0.006	92.605	0.040	0.040	0.000	0.000	0.000	0.000
68	B	91	ASP	-1	-0.931	-0.955	88.981	-3.641	-3.641	0.000	0.000	0.000	0.000
69	B	92	TYR	0	-0.049	-0.047	87.916	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	93	THR	0	0.020	0.012	93.855	-0.026	-0.026	0.000	0.000	0.000	0.000
71	B	94	GLU	-1	-0.843	-0.903	89.071	-3.721	-3.721	0.000	0.000	0.000	0.000
72	B	95	LEU	0	0.001	0.003	93.645	0.007	0.007	0.000	0.000	0.000	0.000
73	B	96	ASP	-1	-0.761	-0.859	94.195	-3.459	-3.459	0.000	0.000	0.000	0.000
74	B	97	PRO	0	-0.006	-0.006	95.902	0.024	0.024	0.000	0.000	0.000	0.000
75	B	98	SER	0	-0.042	-0.046	97.320	0.031	0.031	0.000	0.000	0.000	0.000
76	B	99	GLN	0	-0.063	-0.035	96.115	0.007	0.007	0.000	0.000	0.000	0.000
77	B	100	THR	0	-0.022	-0.001	98.552	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	101	HIS	0	-0.010	-0.003	101.085	0.031	0.031	0.000	0.000	0.000	0.000
79	B	102	TYR	0	0.028	0.006	104.817	0.011	0.011	0.000	0.000	0.000	0.000
80	B	103	PHE	0	-0.047	-0.018	100.765	-0.040	-0.040	0.000	0.000	0.000	0.000
81	B	104	ILE	0	0.015	0.007	100.623	0.035	0.035	0.000	0.000	0.000	0.000
82	B	105	ILE	0	0.020	0.016	99.200	-0.043	-0.043	0.000	0.000	0.000	0.000
83	B	106	ASN	0	0.016	0.002	99.214	0.035	0.035	0.000	0.000	0.000	0.000
84	B	107	ASN	0	0.030	0.006	97.567	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	108	GLY	0	-0.028	-0.009	98.236	-0.022	-0.022	0.000	0.000	0.000	0.000
86	B	109	ASN	0	-0.045	-0.016	99.578	0.024	0.024	0.000	0.000	0.000	0.000
87	B	110	ILE	0	0.049	0.020	102.577	0.035	0.035	0.000	0.000	0.000	0.000
88	B	111	GLY	0	-0.014	0.000	103.034	-0.036	-0.036	0.000	0.000	0.000	0.000
89	B	112	LEU	0	0.020	0.006	104.151	0.036	0.036	0.000	0.000	0.000	0.000
90	B	113	ALA	0	-0.011	-0.006	104.422	-0.040	-0.040	0.000	0.000	0.000	0.000
91	B	114	GLY	0	0.037	0.009	105.590	0.025	0.025	0.000	0.000	0.000	0.000
92	B	115	ARG	1	0.781	0.877	106.205	2.898	2.898	0.000	0.000	0.000	0.000
93	B	116	ILE	0	-0.008	-0.004	102.185	0.021	0.021	0.000	0.000	0.000	0.000
94	B	117	LEU	0	-0.053	-0.015	106.696	0.001	0.001	0.000	0.000	0.000	0.000
95	B	118	SER	0	-0.036	-0.048	108.019	0.009	0.009	0.000	0.000	0.000	0.000
96	B	119	ILE	0	-0.024	-0.016	102.580	-0.018	-0.018	0.000	0.000	0.000	0.000
97	B	120	GLU	-1	-0.790	-0.867	105.922	-3.001	-3.001	0.000	0.000	0.000	0.000
98	B	121	PRO	0	-0.059	-0.032	105.269	-0.030	-0.030	0.000	0.000	0.000	0.000
99	B	122	ILE	0	-0.022	-0.013	105.304	0.041	0.041	0.000	0.000	0.000	0.000
100	B	123	ASP	-1	-0.874	-0.941	105.444	-3.121	-3.121	0.000	0.000	0.000	0.000
101	B	124	ASN	0	-0.041	-0.027	99.626	-0.033	-0.033	0.000	0.000	0.000	0.000
102	B	125	GLY	0	-0.019	-0.009	101.044	-0.041	-0.041	0.000	0.000	0.000	0.000
103	B	126	SER	0	-0.005	-0.014	101.082	0.025	0.025	0.000	0.000	0.000	0.000
104	B	127	VAL	0	-0.013	-0.012	103.476	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	128	ILE	0	-0.001	0.016	101.241	0.009	0.009	0.000	0.000	0.000	0.000
106	B	129	HIS	1	0.887	0.949	105.878	2.981	2.981	0.000	0.000	0.000	0.000
107	B	130	LEU	0	0.023	-0.001	105.481	-0.023	-0.023	0.000	0.000	0.000	0.000
108	B	131	ASP	-1	-0.767	-0.851	109.210	-2.871	-2.871	0.000	0.000	0.000	0.000
109	B	132	LEU	0	-0.014	-0.018	105.709	-0.040	-0.040	0.000	0.000	0.000	0.000
110	B	133	VAL	0	0.008	0.012	109.232	0.033	0.033	0.000	0.000	0.000	0.000
111	B	134	ASN	0	0.014	0.001	109.143	-0.067	-0.067	0.000	0.000	0.000	0.000
112	B	135	LEU	0	-0.045	-0.029	105.859	0.023	0.023	0.000	0.000	0.000	0.000
113	B	136	LEU	0	-0.012	0.004	106.964	-0.003	-0.003	0.000	0.000	0.000	0.000
114	B	137	SER	0	-0.028	-0.023	110.842	0.014	0.014	0.000	0.000	0.000	0.000
115	B	138	ILE	0	-0.001	0.005	111.387	0.033	0.033	0.000	0.000	0.000	0.000
116	B	139	PRO	0	0.036	0.012	113.337	-0.025	-0.025	0.000	0.000	0.000	0.000
117	B	140	VAL	0	-0.041	-0.008	108.939	-0.022	-0.022	0.000	0.000	0.000	0.000
118	B	141	SER	0	0.022	-0.020	111.668	0.004	0.004	0.000	0.000	0.000	0.000
119	B	142	ASN	0	-0.039	-0.015	110.084	-0.009	-0.009	0.000	0.000	0.000	0.000
120	B	143	LEU	0	0.024	0.029	105.332	-0.033	-0.033	0.000	0.000	0.000	0.000
121	B	144	ALA	0	0.032	0.041	103.230	0.013	0.013	0.000	0.000	0.000	0.000
122	B	145	PHE	0	-0.003	-0.005	101.388	-0.028	-0.028	0.000	0.000	0.000	0.000
123	B	146	ASN	0	-0.031	-0.006	96.038	0.003	0.003	0.000	0.000	0.000	0.000
124	B	147	MET	0	0.010	0.000	97.221	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	148	THR	0	-0.040	-0.042	90.899	-0.039	-0.039	0.000	0.000	0.000	0.000
126	B	149	TRP	0	-0.022	-0.009	94.245	0.004	0.004	0.000	0.000	0.000	0.000
127	B	150	GLY	0	0.036	0.012	91.979	-0.029	-0.029	0.000	0.000	0.000	0.000
128	B	151	THR	0	0.042	0.021	89.156	0.025	0.025	0.000	0.000	0.000	0.000
129	B	152	LYS	1	0.953	0.982	87.222	3.707	3.707	0.000	0.000	0.000	0.000
130	B	153	LYS	1	0.878	0.938	85.552	3.747	3.747	0.000	0.000	0.000	0.000
131	B	154	PRO	0	-0.032	-0.004	82.764	0.016	0.016	0.000	0.000	0.000	0.000
132	B	155	SER	0	-0.002	-0.019	82.137	0.013	0.013	0.000	0.000	0.000	0.000
133	B	156	GLU	-1	-0.870	-0.925	75.359	-4.364	-4.364	0.000	0.000	0.000	0.000
134	B	157	ALA	0	-0.003	-0.011	76.115	0.028	0.028	0.000	0.000	0.000	0.000
135	B	158	LYS	1	0.936	0.963	69.860	4.631	4.631	0.000	0.000	0.000	0.000
136	B	159	ASP	-1	-0.854	-0.924	76.231	-4.155	-4.155	0.000	0.000	0.000	0.000
137	B	160	LEU	0	-0.054	-0.016	79.514	0.047	0.047	0.000	0.000	0.000	0.000
138	B	161	PRO	0	-0.006	-0.011	76.741	0.050	0.050	0.000	0.000	0.000	0.000
139	B	162	ARG	1	0.965	0.976	75.636	4.246	4.246	0.000	0.000	0.000	0.000
140	B	163	TRP	0	0.005	-0.006	81.236	0.011	0.011	0.000	0.000	0.000	0.000
141	B	164	LYS	1	0.968	0.968	82.692	3.963	3.963	0.000	0.000	0.000	0.000
142	B	165	GLN	0	-0.042	-0.016	80.749	0.006	0.006	0.000	0.000	0.000	0.000
143	B	166	LEU	0	-0.024	-0.003	84.893	0.026	0.026	0.000	0.000	0.000	0.000
144	B	167	LEU	0	-0.062	-0.008	87.820	0.046	0.046	0.000	0.000	0.000	0.000
145	B	168	LEU	0	-0.010	0.012	90.056	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	169	ASN	0	-0.026	-0.034	92.603	0.018	0.018	0.000	0.000	0.000	0.000
147	B	170	THR	0	-0.012	-0.005	94.848	0.008	0.008	0.000	0.000	0.000	0.000
148	B	171	LYS	1	0.881	0.946	97.894	3.303	3.303	0.000	0.000	0.000	0.000
149	B	172	MET	0	-0.052	-0.024	99.922	0.009	0.009	0.000	0.000	0.000	0.000
150	B	173	ASP	-1	-0.838	-0.929	103.438	-3.165	-3.165	0.000	0.000	0.000	0.000
151	B	174	SER	0	-0.095	-0.073	105.755	0.026	0.026	0.000	0.000	0.000	0.000
152	B	175	THR	0	0.029	0.011	109.142	-0.011	-0.011	0.000	0.000	0.000	0.000
153	B	176	ILE	0	-0.047	-0.018	111.025	0.028	0.028	0.000	0.000	0.000	0.000
154	B	177	GLU	-1	-0.852	-0.917	112.297	-2.791	-2.791	0.000	0.000	0.000	0.000
155	B	178	LEU	0	-0.073	-0.042	109.463	0.002	0.002	0.000	0.000	0.000	0.000
156	B	179	LEU	0	0.086	0.034	113.711	-0.012	-0.012	0.000	0.000	0.000	0.000
157	B	180	PRO	0	-0.008	-0.002	114.402	-0.017	-0.017	0.000	0.000	0.000	0.000
158	B	181	GLY	0	-0.026	-0.009	113.939	0.025	0.025	0.000	0.000	0.000	0.000
159	B	182	ALA	0	-0.015	-0.005	115.156	0.009	0.009	0.000	0.000	0.000	0.000
160	B	183	TRP	0	-0.044	-0.028	108.931	-0.033	-0.033	0.000	0.000	0.000	0.000
161	B	184	THR	0	0.014	0.005	113.412	0.038	0.038	0.000	0.000	0.000	0.000
162	B	185	ASN	0	-0.026	-0.010	112.675	-0.038	-0.038	0.000	0.000	0.000	0.000
163	B	186	VAL	0	0.031	0.015	108.027	0.002	0.002	0.000	0.000	0.000	0.000
164	B	187	THR	0	-0.033	-0.028	108.907	0.007	0.007	0.000	0.000	0.000	0.000
165	B	188	LEU	0	0.020	0.016	102.585	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	189	THR	0	-0.003	-0.006	104.509	0.005	0.005	0.000	0.000	0.000	0.000
167	B	190	LEU	0	-0.023	-0.008	99.375	-0.022	-0.022	0.000	0.000	0.000	0.000
168	B	191	LYS	1	1.021	1.008	98.383	3.299	3.299	0.000	0.000	0.000	0.000
169	B	192	GLY	0	0.028	0.008	96.721	-0.035	-0.035	0.000	0.000	0.000	0.000
170	B	193	VAL	0	-0.033	-0.012	95.076	-0.040	-0.040	0.000	0.000	0.000	0.000
171	B	194	SER	0	0.020	0.025	97.671	0.023	0.023	0.000	0.000	0.000	0.000
172	B	195	PRO	0	0.076	0.025	99.195	-0.038	-0.038	0.000	0.000	0.000	0.000
173	B	196	ASN	0	0.004	0.021	97.757	0.008	0.008	0.000	0.000	0.000	0.000
174	B	197	ASN	0	-0.052	-0.043	95.097	-0.052	-0.052	0.000	0.000	0.000	0.000
175	B	198	LEU	0	-0.014	0.004	94.928	-0.049	-0.049	0.000	0.000	0.000	0.000
176	B	199	LYS	1	0.885	0.937	93.368	3.426	3.426	0.000	0.000	0.000	0.000
177	B	200	TYR	0	-0.092	-0.072	89.749	-0.035	-0.035	0.000	0.000	0.000	0.000
178	B	201	LEU	0	0.018	0.006	93.648	0.018	0.018	0.000	0.000	0.000	0.000
179	B	202	LYS	1	0.884	0.965	89.496	3.629	3.629	0.000	0.000	0.000	0.000
180	B	203	ILE	0	0.002	-0.005	94.699	0.012	0.012	0.000	0.000	0.000	0.000
181	B	204	GLY	0	0.033	0.015	96.791	-0.023	-0.023	0.000	0.000	0.000	0.000
182	B	205	ILE	0	-0.002	0.006	97.714	0.010	0.010	0.000	0.000	0.000	0.000
183	B	206	ASP	-1	-0.881	-0.932	98.813	-3.345	-3.345	0.000	0.000	0.000	0.000
184	B	207	MET	0	0.031	0.012	100.506	0.031	0.031	0.000	0.000	0.000	0.000
185	B	208	GLU	-1	-0.955	-0.950	101.518	-3.192	-3.192	0.000	0.000	0.000	0.000
186	B	209	ASN	0	-0.017	-0.018	103.259	0.025	0.025	0.000	0.000	0.000	0.000
187	B	210	VAL	0	-0.026	-0.004	105.440	0.028	0.028	0.000	0.000	0.000	0.000
188	B	211	ILE	0	-0.022	0.003	107.998	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	212	PHE	0	-0.052	-0.045	106.925	-0.021	-0.021	0.000	0.000	0.000	0.000
190	B	213	ASP	-2	-1.758	-1.852	112.959	-5.630	-5.630	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:24:TYR)