FMO DATABASE

FMODB ID: KK3R3

Calculation Name: 3REB-C-Xray540

Preferred Name: Tyrosine-protein kinase HCK

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3REB

Chain ID: C

ChEMBL ID: CHEMBL3234

UniProt ID: P08631

Base Structure: X-ray

Registration Date: 2025-07-11

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-979914.566856
FMO2-HF: Nuclear repulsion	932782.160656
FMO2-HF: Total energy	-47132.406199
FMO2-MP2: Total energy	-47271.636049

3D Structure

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(C:69:GLU)

Summations of interaction energy for fragment #1(C:69:GLU)

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.
0.641	3.066	-0.004	-1.419	-1.004	0.005

Interaction energy analysis for fragmet #1(C:69:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.188 / q_NPA : 0.044

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].
4	C	70	VAL	0	-0.084	0.097	4.158	-0.011	0.527	0.002	-0.294	-0.246	0.001
5	C	71	GLY	0	0.023	-0.116	3.950	-0.161	1.726	-0.006	-1.125	-0.758	0.004
6	C	72	PHE	0	0.007	0.020	6.032	0.338	0.338	0.000	0.000	0.000	0.000
7	C	72	PHE	0	-0.106	0.062	7.703	0.085	0.085	0.000	0.000	0.000	0.000
8	C	73	PRO	0	0.068	-0.077	8.485	0.054	0.054	0.000	0.000	0.000	0.000
9	C	74	VAL	0	0.075	-0.002	10.947	0.068	0.068	0.000	0.000	0.000	0.000
10	C	74	VAL	0	-0.067	0.105	14.443	0.006	0.006	0.000	0.000	0.000	0.000
11	C	75	ARG	0	0.010	-0.127	13.201	-0.089	-0.089	0.000	0.000	0.000	0.000
12	C	75	ARG	1	0.918	1.066	15.345	0.280	0.280	0.000	0.000	0.000	0.000
13	C	76	PRO	0	0.036	-0.086	11.283	0.071	0.071	0.000	0.000	0.000	0.000
14	C	77	GLN	0	0.153	0.038	13.783	-0.010	-0.010	0.000	0.000	0.000	0.000
15	C	77	GLN	0	-0.112	0.080	16.699	0.031	0.031	0.000	0.000	0.000	0.000
16	C	78	VAL	0	-0.022	-0.119	16.758	-0.034	-0.034	0.000	0.000	0.000	0.000
17	C	78	VAL	0	-0.053	0.122	18.361	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	79	PRO	0	0.018	-0.112	18.091	0.036	0.036	0.000	0.000	0.000	0.000
19	C	80	LEU	0	0.168	0.040	20.524	-0.003	-0.003	0.000	0.000	0.000	0.000
20	C	80	LEU	0	-0.094	0.103	23.451	0.003	0.003	0.000	0.000	0.000	0.000
21	C	81	ARG	0	-0.026	-0.122	23.834	-0.008	-0.008	0.000	0.000	0.000	0.000
22	C	81	ARG	1	0.777	1.013	25.482	0.182	0.182	0.000	0.000	0.000	0.000
23	C	82	PRO	0	0.012	-0.097	26.948	0.008	0.008	0.000	0.000	0.000	0.000
24	C	83	MET	0	0.151	0.009	30.740	-0.012	-0.012	0.000	0.000	0.000	0.000
25	C	83	MET	0	-0.087	0.135	31.833	-0.002	-0.002	0.000	0.000	0.000	0.000
26	C	84	THR	0	-0.067	-0.134	32.760	0.004	0.004	0.000	0.000	0.000	0.000
27	C	84	THR	0	-0.012	0.076	33.519	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	85	TYR	0	0.195	-0.023	35.630	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	85	TYR	0	-0.152	0.050	39.767	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	86	LYS	0	0.104	-0.094	36.627	0.004	0.004	0.000	0.000	0.000	0.000
31	C	86	LYS	1	0.721	0.984	35.467	0.119	0.119	0.000	0.000	0.000	0.000
32	C	87	ALA	0	0.132	-0.083	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	87	ALA	0	-0.081	0.092	31.875	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	88	ALA	0	0.160	-0.089	33.686	-0.004	-0.004	0.000	0.000	0.000	0.000
35	C	88	ALA	0	-0.040	0.124	36.262	0.002	0.002	0.000	0.000	0.000	0.000
36	C	89	LEU	0	0.113	-0.069	35.852	0.004	0.004	0.000	0.000	0.000	0.000
37	C	89	LEU	0	-0.113	0.103	38.267	0.000	0.000	0.000	0.000	0.000	0.000
38	C	90	ASP	0	0.085	-0.105	33.998	0.005	0.005	0.000	0.000	0.000	0.000
39	C	90	ASP	-1	-0.917	-0.797	33.243	-0.127	-0.127	0.000	0.000	0.000	0.000
40	C	91	ILE	0	0.082	-0.088	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
41	C	91	ILE	0	-0.087	0.100	30.453	0.000	0.000	0.000	0.000	0.000	0.000
42	C	92	SER	0	0.022	-0.122	33.705	0.002	0.002	0.000	0.000	0.000	0.000
43	C	92	SER	0	-0.059	0.058	37.945	0.004	0.004	0.000	0.000	0.000	0.000
44	C	93	HIS	0	0.113	-0.083	37.283	0.006	0.006	0.000	0.000	0.000	0.000
45	C	93	HIS	0	-0.138	0.098	36.824	-0.002	-0.002	0.000	0.000	0.000	0.000
46	C	94	PHE	0	0.092	-0.069	33.002	0.004	0.004	0.000	0.000	0.000	0.000
47	C	94	PHE	0	-0.113	0.069	28.757	-0.003	-0.003	0.000	0.000	0.000	0.000
48	C	95	LEU	0	0.043	-0.104	34.351	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	95	LEU	0	-0.080	0.087	31.727	0.001	0.001	0.000	0.000	0.000	0.000
50	C	96	LYS	0	0.072	-0.100	35.337	0.005	0.005	0.000	0.000	0.000	0.000
51	C	96	LYS	1	0.745	1.011	39.441	0.058	0.058	0.000	0.000	0.000	0.000
52	C	97	GLU	0	0.063	-0.126	37.222	0.007	0.007	0.000	0.000	0.000	0.000
53	C	97	GLU	-1	-1.014	-0.855	36.157	-0.088	-0.088	0.000	0.000	0.000	0.000
54	C	98	LYS	0	0.068	-0.093	34.026	0.001	0.001	0.000	0.000	0.000	0.000
55	C	98	LYS	1	0.803	1.048	29.469	0.091	0.091	0.000	0.000	0.000	0.000
56	C	99	GLY	0	-0.007	-0.086	35.265	0.004	0.004	0.000	0.000	0.000	0.000
57	C	100	GLY	0	-0.026	-0.031	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	101	LEU	0	0.075	-0.025	36.922	0.003	0.003	0.000	0.000	0.000	0.000
59	C	101	LEU	0	-0.056	0.126	36.311	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	102	GLU	0	0.096	-0.113	38.908	0.004	0.004	0.000	0.000	0.000	0.000
61	C	102	GLU	-1	-0.864	-0.776	42.304	-0.048	-0.048	0.000	0.000	0.000	0.000
62	C	103	GLY	0	-0.034	-0.107	42.489	0.001	0.001	0.000	0.000	0.000	0.000
63	C	104	LEU	0	0.109	-0.003	40.482	0.004	0.004	0.000	0.000	0.000	0.000
64	C	104	LEU	0	-0.130	0.102	37.531	0.000	0.000	0.000	0.000	0.000	0.000
65	C	105	ILE	0	0.109	-0.095	41.986	-0.002	-0.002	0.000	0.000	0.000	0.000
66	C	105	ILE	0	-0.098	0.107	43.243	0.000	0.000	0.000	0.000	0.000	0.000
67	C	106	TRP	0	0.126	-0.089	40.865	0.000	0.000	0.000	0.000	0.000	0.000
68	C	106	TRP	0	-0.056	0.103	39.517	0.003	0.003	0.000	0.000	0.000	0.000
69	C	107	SER	0	-0.035	-0.109	39.877	0.003	0.003	0.000	0.000	0.000	0.000
70	C	107	SER	0	-0.015	0.071	38.947	0.002	0.002	0.000	0.000	0.000	0.000
71	C	108	GLN	0	0.163	-0.048	38.334	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	108	GLN	0	-0.140	0.065	36.102	-0.002	-0.002	0.000	0.000	0.000	0.000
73	C	109	ARG	0	0.092	-0.087	34.789	-0.004	-0.004	0.000	0.000	0.000	0.000
74	C	109	ARG	1	0.821	1.036	28.663	-0.013	-0.013	0.000	0.000	0.000	0.000
75	C	110	ARG	0	0.054	-0.112	33.746	0.000	0.000	0.000	0.000	0.000	0.000
76	C	110	ARG	1	0.819	1.016	36.132	0.012	0.012	0.000	0.000	0.000	0.000
77	C	111	GLN	0	0.146	-0.077	34.031	-0.006	-0.006	0.000	0.000	0.000	0.000
78	C	111	GLN	0	-0.074	0.126	35.262	0.003	0.003	0.000	0.000	0.000	0.000
79	C	112	GLU	0	0.072	-0.126	32.283	-0.009	-0.009	0.000	0.000	0.000	0.000
80	C	112	GLU	-1	-0.882	-0.776	31.537	0.011	0.011	0.000	0.000	0.000	0.000
81	C	113	ILE	0	0.078	-0.070	29.442	-0.003	-0.003	0.000	0.000	0.000	0.000
82	C	113	ILE	0	-0.120	0.074	29.112	0.001	0.001	0.000	0.000	0.000	0.000
83	C	114	LEU	0	0.109	-0.087	29.006	-0.008	-0.008	0.000	0.000	0.000	0.000
84	C	114	LEU	0	-0.115	0.095	31.626	0.000	0.000	0.000	0.000	0.000	0.000
85	C	115	ASP	0	0.092	-0.101	29.740	-0.013	-0.013	0.000	0.000	0.000	0.000
86	C	115	ASP	-1	-0.866	-0.794	31.185	-0.047	-0.047	0.000	0.000	0.000	0.000
87	C	116	LEU	0	0.069	-0.119	26.955	-0.012	-0.012	0.000	0.000	0.000	0.000
88	C	116	LEU	0	-0.068	0.106	25.922	0.003	0.003	0.000	0.000	0.000	0.000
89	C	117	TRP	0	0.082	-0.064	25.172	-0.008	-0.008	0.000	0.000	0.000	0.000
90	C	117	TRP	0	-0.070	0.080	24.644	0.003	0.003	0.000	0.000	0.000	0.000
91	C	118	ILE	0	0.102	-0.075	25.070	-0.020	-0.020	0.000	0.000	0.000	0.000
92	C	118	ILE	0	-0.089	0.096	28.408	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	119	TYR	0	0.059	-0.104	25.431	-0.022	-0.022	0.000	0.000	0.000	0.000
94	C	119	TYR	0	-0.047	0.114	22.900	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	120	HIS	0	0.072	-0.091	21.468	-0.018	-0.018	0.000	0.000	0.000	0.000
96	C	120	HIS	0	-0.119	0.071	17.770	0.001	0.001	0.000	0.000	0.000	0.000
97	C	121	THR	0	0.010	-0.098	20.583	-0.027	-0.027	0.000	0.000	0.000	0.000
98	C	121	THR	0	-0.113	0.022	22.424	-0.003	-0.003	0.000	0.000	0.000	0.000
99	C	122	GLN	0	-0.020	-0.114	22.490	-0.032	-0.032	0.000	0.000	0.000	0.000
100	C	122	GLN	0	-0.063	0.094	24.474	0.001	0.001	0.000	0.000	0.000	0.000
101	C	123	GLY	0	0.099	-0.053	23.504	-0.006	-0.006	0.000	0.000	0.000	0.000
102	C	124	TYR	0	0.077	0.006	24.164	0.006	0.006	0.000	0.000	0.000	0.000
103	C	124	TYR	0	-0.091	0.087	28.448	-0.004	-0.004	0.000	0.000	0.000	0.000
104	C	125	PHE	0	0.162	-0.076	27.408	0.002	0.002	0.000	0.000	0.000	0.000
105	C	125	PHE	0	-0.091	0.106	26.487	0.000	0.000	0.000	0.000	0.000	0.000
106	C	126	PRO	0	-0.053	-0.129	27.470	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	127	ASP	0	0.030	-0.030	30.423	0.009	0.009	0.000	0.000	0.000	0.000
108	C	127	ASP	-1	-0.895	-0.827	32.543	-0.053	-0.053	0.000	0.000	0.000	0.000
109	C	128	TRP	0	0.109	-0.057	33.602	0.005	0.005	0.000	0.000	0.000	0.000
110	C	128	TRP	0	-0.053	0.099	31.087	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	129	GLN	0	0.035	-0.062	35.155	0.000	0.000	0.000	0.000	0.000	0.000
112	C	129	GLN	0	-0.042	0.109	34.510	0.003	0.003	0.000	0.000	0.000	0.000
113	C	130	ASN	0	0.139	-0.090	36.915	0.004	0.004	0.000	0.000	0.000	0.000
114	C	130	ASN	0	-0.122	0.056	37.654	0.004	0.004	0.000	0.000	0.000	0.000
115	C	131	TYR	0	0.017	-0.113	39.952	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	131	TYR	0	-0.093	0.066	39.059	-0.001	-0.001	0.000	0.000	0.000	0.000
117	C	132	THR	0	0.036	-0.073	43.446	0.002	0.002	0.000	0.000	0.000	0.000
118	C	132	THR	0	-0.015	0.090	47.399	-0.001	-0.001	0.000	0.000	0.000	0.000
119	C	133	PRO	0	0.025	-0.080	47.014	0.001	0.001	0.000	0.000	0.000	0.000
120	C	134	GLY	0	-0.009	0.005	48.958	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	135	PRO	0	-0.033	-0.021	51.726	0.001	0.001	0.000	0.000	0.000	0.000
122	C	136	GLY	0	0.013	-0.007	52.971	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	137	ILE	0	0.112	-0.008	50.161	0.001	0.001	0.000	0.000	0.000	0.000
124	C	137	ILE	0	-0.124	0.078	49.164	0.000	0.000	0.000	0.000	0.000	0.000
125	C	138	ARG	0	0.042	-0.101	46.702	0.000	0.000	0.000	0.000	0.000	0.000
126	C	138	ARG	1	0.743	1.019	45.851	0.015	0.015	0.000	0.000	0.000	0.000
127	C	139	TYR	0	0.106	-0.086	46.106	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	139	TYR	0	-0.037	0.115	47.619	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	140	PRO	0	0.009	-0.098	41.829	0.003	0.003	0.000	0.000	0.000	0.000
130	C	141	LEU	0	0.089	-0.020	42.396	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	141	LEU	0	-0.074	0.131	41.710	0.000	0.000	0.000	0.000	0.000	0.000
132	C	142	THR	0	-0.005	-0.088	38.924	0.000	0.000	0.000	0.000	0.000	0.000
133	C	142	THR	0	-0.107	0.031	37.021	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	143	PHE	0	0.144	-0.086	40.416	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	143	PHE	0	-0.080	0.104	42.881	-0.001	-0.001	0.000	0.000	0.000	0.000
136	C	144	GLY	0	0.024	-0.096	40.042	-0.004	-0.004	0.000	0.000	0.000	0.000
137	C	145	TRP	0	0.131	0.029	38.869	-0.005	-0.005	0.000	0.000	0.000	0.000
138	C	145	TRP	0	-0.128	0.070	36.064	-0.003	-0.003	0.000	0.000	0.000	0.000
139	C	146	CYS	0	0.026	-0.121	39.629	0.005	0.005	0.000	0.000	0.000	0.000
140	C	146	CYS	0	-0.152	0.076	41.183	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	147	PHE	0	0.074	-0.107	41.128	0.001	0.001	0.000	0.000	0.000	0.000
142	C	147	PHE	0	-0.065	0.091	38.485	0.000	0.000	0.000	0.000	0.000	0.000
143	C	148	LYS	0	0.134	-0.061	42.341	0.000	0.000	0.000	0.000	0.000	0.000
144	C	148	LYS	1	0.744	0.992	45.920	0.036	0.036	0.000	0.000	0.000	0.000
145	C	149	LEU	0	0.071	-0.091	44.719	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	149	LEU	0	-0.087	0.099	41.421	0.001	0.001	0.000	0.000	0.000	0.000
147	C	150	VAL	0	0.078	-0.108	45.445	0.002	0.002	0.000	0.000	0.000	0.000
148	C	150	VAL	0	-0.119	0.073	47.679	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	151	PRO	0	0.036	-0.085	48.761	0.000	0.000	0.000	0.000	0.000	0.000
150	C	152	VAL	0	-0.026	-0.016	50.984	-0.002	-0.002	0.000	0.000	0.000	0.000
151	C	152	VAL	0	-0.038	0.086	50.082	-0.001	-0.001	0.000	0.000	0.000	0.000
152	C	153	GLU	0	0.089	-0.111	52.762	0.001	0.001	0.000	0.000	0.000	0.000
153	C	153	GLU	-1	-0.944	-0.818	54.956	-0.017	-0.017	0.000	0.000	0.000	0.000
154	C	154	PRO	0	-0.066	-0.139	52.613	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	155	GLU	0	-0.162	-0.107	53.201	0.002	0.002	0.000	0.000	0.000	0.000
156	C	155	GLU	-1	-0.819	-0.866	53.901	-0.006	-0.006	0.000	0.000	0.000	0.000
157	C	181	GLU	0	0.142	0.001	55.036	0.001	0.001	0.000	0.000	0.000	0.000
158	C	181	GLU	-1	-1.032	-0.864	55.458	-0.002	-0.002	0.000	0.000	0.000	0.000
159	C	182	LYS	0	0.057	-0.123	51.801	0.001	0.001	0.000	0.000	0.000	0.000
160	C	182	LYS	1	0.845	1.046	48.053	0.000	0.000	0.000	0.000	0.000	0.000
161	C	183	GLU	0	0.054	-0.091	51.265	0.000	0.000	0.000	0.000	0.000	0.000
162	C	183	GLU	-1	-0.856	-0.783	50.594	-0.013	-0.013	0.000	0.000	0.000	0.000
163	C	184	VAL	0	0.110	-0.078	48.219	0.001	0.001	0.000	0.000	0.000	0.000
164	C	184	VAL	0	-0.049	0.132	47.218	0.000	0.000	0.000	0.000	0.000	0.000
165	C	185	LEU	0	0.027	-0.120	46.410	-0.001	-0.001	0.000	0.000	0.000	0.000
166	C	185	LEU	0	-0.054	0.097	45.536	0.000	0.000	0.000	0.000	0.000	0.000
167	C	186	VAL	0	0.056	-0.092	44.468	0.002	0.002	0.000	0.000	0.000	0.000
168	C	186	VAL	0	-0.042	0.112	45.226	0.000	0.000	0.000	0.000	0.000	0.000
169	C	187	TRP	0	0.101	-0.096	41.442	0.000	0.000	0.000	0.000	0.000	0.000
170	C	187	TRP	0	-0.110	0.094	37.206	0.001	0.001	0.000	0.000	0.000	0.000
171	C	188	ARG	0	0.126	-0.080	42.925	0.000	0.000	0.000	0.000	0.000	0.000
172	C	188	ARG	1	0.794	1.051	46.516	0.030	0.030	0.000	0.000	0.000	0.000
173	C	189	PHE	0	0.125	-0.078	43.740	0.000	0.000	0.000	0.000	0.000	0.000
174	C	189	PHE	0	-0.076	0.083	41.074	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	190	ASP	0	0.045	-0.107	44.464	0.002	0.002	0.000	0.000	0.000	0.000
176	C	190	ASP	-1	-0.886	-0.778	47.261	-0.042	-0.042	0.000	0.000	0.000	0.000
177	C	191	SER	0	0.120	-0.042	45.801	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	191	SER	0	-0.027	0.062	46.824	0.001	0.001	0.000	0.000	0.000	0.000
179	C	192	LYS	0	0.052	-0.099	46.863	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	192	LYS	1	0.799	1.015	50.420	0.042	0.042	0.000	0.000	0.000	0.000
181	C	193	LEU	0	0.047	-0.094	45.694	0.000	0.000	0.000	0.000	0.000	0.000
182	C	193	LEU	0	-0.065	0.109	44.987	0.001	0.001	0.000	0.000	0.000	0.000
183	C	194	ALA	0	0.154	-0.095	43.906	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	194	ALA	0	-0.052	0.120	44.095	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	195	PHE	0	-0.050	-0.124	44.884	-0.004	-0.004	0.000	0.000	0.000	0.000
186	C	195	PHE	0	-0.081	0.083	46.947	0.000	0.000	0.000	0.000	0.000	0.000
187	C	196	HIS	0	0.118	-0.070	48.129	0.000	0.000	0.000	0.000	0.000	0.000
188	C	196	HIS	0	-0.109	0.065	50.357	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	197	HIS	0	0.087	-0.068	47.295	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	197	HIS	0	-0.118	0.065	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	198	MET	0	0.115	-0.103	48.176	0.001	0.001	0.000	0.000	0.000	0.000
192	C	198	MET	0	-0.120	0.075	48.916	0.000	0.000	0.000	0.000	0.000	0.000
193	C	199	ALA	0	0.136	-0.077	47.058	0.003	0.003	0.000	0.000	0.000	0.000
194	C	199	ALA	0	-0.066	0.115	46.526	0.000	0.000	0.000	0.000	0.000	0.000
195	C	200	ARG	0	0.071	-0.066	48.415	0.003	0.003	0.000	0.000	0.000	0.000
196	C	200	ARG	1	0.851	1.034	46.755	0.044	0.044	0.000	0.000	0.000	0.000
197	C	201	GLU	0	0.034	-0.121	49.560	0.001	0.001	0.000	0.000	0.000	0.000
198	C	201	GLU	-1	-0.982	-0.846	52.830	-0.034	-0.034	0.000	0.000	0.000	0.000
199	C	202	LEU	0	0.018	-0.109	52.147	0.001	0.001	0.000	0.000	0.000	0.000
200	C	202	LEU	0	-0.098	0.082	52.034	0.000	0.000	0.000	0.000	0.000	0.000
201	C	203	HIS	0	0.121	-0.110	51.631	0.002	0.002	0.000	0.000	0.000	0.000
202	C	203	HIS	0	-0.046	0.107	50.804	0.000	0.000	0.000	0.000	0.000	0.000
203	C	204	PRO	0	-0.001	-0.087	50.369	-0.002	-0.002	0.000	0.000	0.000	0.000
204	C	205	GLU	0	0.014	-0.037	47.253	0.002	0.002	0.000	0.000	0.000	0.000
205	C	205	GLU	-1	-0.894	-0.799	46.509	-0.028	-0.028	0.000	0.000	0.000	0.000
206	C	206	TYR	0	0.059	-0.080	45.964	0.000	0.000	0.000	0.000	0.000	0.000
207	C	206	TYR	0	-0.156	0.049	43.826	-0.002	-0.002	0.000	0.000	0.000	0.000
208	C	207	TYR	0	-0.057	-0.121	45.866	0.003	0.003	0.000	0.000	0.000	0.000
209	C	207	TYR	0	0.019	0.009	43.708	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:69:GLU)