FMO DATABASE

FMODB ID: VV6K1

Calculation Name: 1H6E-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H6E

Chain ID: A

ChEMBL ID:

UniProt ID: Q96CW1

Base Structure: X-ray

Registration Date: 2025-10-03

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2637028.716756
FMO2-HF: Nuclear repulsion	2545331.847335
FMO2-HF: Total energy	-91696.86942
FMO2-MP2: Total energy	-91961.215453

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(A:166:ILE)

Summations of interaction energy for fragment #1(A:166:ILE)

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.
38.429	46.73	4.703	-4.583	-8.421	-0.036

Interaction energy analysis for fragmet #1(A:166:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.937

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	A	168	TYR	0	-0.062	-0.030	3.006	0.031	2.898	0.046	-1.257	-1.655	-0.002
41	A	206	LEU	0	-0.004	-0.007	4.208	3.588	3.711	-0.001	-0.027	-0.095	0.000
42	A	207	SER	0	-0.004	-0.013	2.624	-14.386	-12.882	1.364	-1.049	-1.819	-0.012
43	A	208	GLY	0	-0.004	0.016	2.329	6.959	7.745	0.827	-0.486	-1.128	-0.002
44	A	209	MET	0	-0.058	-0.046	2.488	-10.443	-9.055	2.261	-1.199	-2.450	-0.015
45	A	210	PRO	0	0.017	0.005	4.651	4.184	4.271	-0.001	-0.006	-0.080	0.000
61	A	269	ASP	-1	-0.851	-0.894	3.167	-54.865	-53.382	0.208	-0.556	-1.135	-0.005
62	A	270	GLY	0	0.049	0.025	5.141	0.039	0.102	-0.001	-0.003	-0.059	0.000
4	A	169	ARG	1	0.977	0.983	6.641	26.701	26.701	0.000	0.000	0.000	0.000
5	A	170	ARG	1	0.853	0.912	10.155	21.151	21.151	0.000	0.000	0.000	0.000
6	A	171	ASN	0	0.042	0.039	6.957	-5.152	-5.152	0.000	0.000	0.000	0.000
7	A	172	GLU	-1	-0.744	-0.842	9.204	-17.359	-17.359	0.000	0.000	0.000	0.000
8	A	173	LEU	0	-0.015	0.002	9.512	-2.058	-2.058	0.000	0.000	0.000	0.000
9	A	174	PHE	0	0.013	-0.002	11.814	1.692	1.692	0.000	0.000	0.000	0.000
10	A	175	LEU	0	-0.007	0.007	14.821	-0.259	-0.259	0.000	0.000	0.000	0.000
11	A	176	ASP	-1	-0.764	-0.856	16.892	-14.497	-14.497	0.000	0.000	0.000	0.000
12	A	177	VAL	0	0.014	0.009	19.599	-0.150	-0.150	0.000	0.000	0.000	0.000
13	A	178	LEU	0	-0.016	-0.006	21.140	0.437	0.437	0.000	0.000	0.000	0.000
14	A	179	GLU	-1	-0.715	-0.806	24.571	-10.158	-10.158	0.000	0.000	0.000	0.000
15	A	180	SER	0	-0.022	-0.007	28.197	0.127	0.127	0.000	0.000	0.000	0.000
16	A	181	VAL	0	-0.021	0.002	31.359	0.100	0.100	0.000	0.000	0.000	0.000
17	A	182	ASN	0	0.019	-0.012	34.481	0.055	0.055	0.000	0.000	0.000	0.000
18	A	183	LEU	0	-0.022	-0.017	37.587	0.027	0.027	0.000	0.000	0.000	0.000
19	A	184	LEU	0	-0.008	0.006	41.191	0.053	0.053	0.000	0.000	0.000	0.000
20	A	185	MET	0	-0.014	0.010	44.644	0.090	0.090	0.000	0.000	0.000	0.000
21	A	186	SER	0	-0.024	-0.020	47.384	0.087	0.087	0.000	0.000	0.000	0.000
22	A	187	PRO	0	0.014	0.011	51.240	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	188	GLN	0	0.052	0.024	53.648	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	189	GLY	0	-0.001	-0.020	50.397	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	190	GLN	0	0.014	0.031	49.793	-0.149	-0.149	0.000	0.000	0.000	0.000
26	A	191	VAL	0	0.050	0.001	43.686	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	192	LEU	0	-0.022	-0.008	46.452	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	193	SER	0	0.002	0.000	42.490	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	194	ALA	0	0.019	0.003	39.929	0.016	0.016	0.000	0.000	0.000	0.000
30	A	195	HIS	0	-0.026	0.002	34.608	-0.170	-0.170	0.000	0.000	0.000	0.000
31	A	196	VAL	0	0.006	0.007	30.543	0.011	0.011	0.000	0.000	0.000	0.000
32	A	197	SER	0	-0.042	-0.013	29.448	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	198	GLY	0	0.040	0.008	26.968	0.077	0.077	0.000	0.000	0.000	0.000
34	A	199	ARG	1	0.871	0.928	20.412	13.402	13.402	0.000	0.000	0.000	0.000
35	A	200	VAL	0	-0.003	0.007	18.072	0.151	0.151	0.000	0.000	0.000	0.000
36	A	201	VAL	0	0.003	-0.003	15.496	-0.291	-0.291	0.000	0.000	0.000	0.000
37	A	202	MET	0	-0.012	0.006	11.331	0.131	0.131	0.000	0.000	0.000	0.000
38	A	203	LYS	1	0.910	0.969	11.407	16.771	16.771	0.000	0.000	0.000	0.000
39	A	204	SER	0	-0.024	-0.028	7.331	1.951	1.951	0.000	0.000	0.000	0.000
40	A	205	TYR	0	0.011	0.019	5.427	-0.540	-0.540	0.000	0.000	0.000	0.000
46	A	211	GLU	-1	-0.913	-0.947	7.756	-18.541	-18.541	0.000	0.000	0.000	0.000
47	A	212	CYS	0	-0.058	-0.025	9.674	0.461	0.461	0.000	0.000	0.000	0.000
48	A	213	LYS	1	0.932	0.957	12.448	14.711	14.711	0.000	0.000	0.000	0.000
49	A	214	PHE	0	0.031	0.015	16.229	0.035	0.035	0.000	0.000	0.000	0.000
50	A	215	GLY	0	0.027	0.007	17.952	0.485	0.485	0.000	0.000	0.000	0.000
51	A	216	MET	0	-0.081	-0.036	21.670	-0.425	-0.425	0.000	0.000	0.000	0.000
52	A	217	ASN	0	-0.036	-0.031	24.635	0.023	0.023	0.000	0.000	0.000	0.000
53	A	218	ASP	-2	-1.809	-1.893	27.726	-18.998	-18.998	0.000	0.000	0.000	0.000
54	A	262	SER	0	-0.017	-0.030	21.160	0.038	0.038	0.000	0.000	0.000	0.000
55	A	263	ILE	0	0.016	0.012	17.102	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	264	SER	0	0.010	0.004	15.716	-0.256	-0.256	0.000	0.000	0.000	0.000
57	A	265	PHE	0	0.012	-0.006	11.024	0.545	0.545	0.000	0.000	0.000	0.000
58	A	266	ILE	0	0.067	0.038	6.657	-0.114	-0.114	0.000	0.000	0.000	0.000
59	A	267	PRO	0	-0.042	-0.018	6.681	0.685	0.685	0.000	0.000	0.000	0.000
60	A	268	PRO	0	-0.013	-0.011	5.857	-4.128	-4.128	0.000	0.000	0.000	0.000
63	A	271	GLU	-1	-0.984	-1.003	8.009	-16.536	-16.536	0.000	0.000	0.000	0.000
64	A	272	PHE	0	0.025	0.018	10.252	0.146	0.146	0.000	0.000	0.000	0.000
65	A	273	GLU	-1	-0.815	-0.896	13.172	-13.107	-13.107	0.000	0.000	0.000	0.000
66	A	274	LEU	0	-0.019	0.015	14.521	0.029	0.029	0.000	0.000	0.000	0.000
67	A	275	MET	0	0.018	0.005	16.356	0.408	0.408	0.000	0.000	0.000	0.000
68	A	276	ARG	1	0.856	0.903	20.057	12.606	12.606	0.000	0.000	0.000	0.000
69	A	277	TYR	0	-0.033	-0.038	23.526	0.084	0.084	0.000	0.000	0.000	0.000
70	A	278	ARG	1	0.965	0.967	26.836	8.794	8.794	0.000	0.000	0.000	0.000
71	A	279	THR	0	0.062	0.056	30.555	0.243	0.243	0.000	0.000	0.000	0.000
72	A	280	THR	0	-0.002	-0.031	33.166	0.095	0.095	0.000	0.000	0.000	0.000
73	A	281	LYS	1	0.906	0.951	36.455	7.577	7.577	0.000	0.000	0.000	0.000
74	A	282	ASP	-1	-0.897	-0.940	36.636	-7.944	-7.944	0.000	0.000	0.000	0.000
75	A	283	ILE	0	0.003	0.028	35.629	-0.223	-0.223	0.000	0.000	0.000	0.000
76	A	284	ILE	0	0.003	0.004	34.422	0.238	0.238	0.000	0.000	0.000	0.000
77	A	285	LEU	0	0.020	0.007	36.930	-0.155	-0.155	0.000	0.000	0.000	0.000
78	A	286	PRO	0	-0.026	-0.013	35.857	0.148	0.148	0.000	0.000	0.000	0.000
79	A	287	PHE	0	0.019	-0.011	38.292	0.088	0.088	0.000	0.000	0.000	0.000
80	A	288	ARG	1	0.906	0.971	41.927	6.252	6.252	0.000	0.000	0.000	0.000
81	A	289	VAL	0	0.029	0.007	45.091	0.064	0.064	0.000	0.000	0.000	0.000
82	A	290	ILE	0	-0.010	-0.013	47.541	0.025	0.025	0.000	0.000	0.000	0.000
83	A	291	PRO	0	0.017	0.014	51.334	0.004	0.004	0.000	0.000	0.000	0.000
84	A	292	LEU	0	-0.001	0.000	53.824	0.071	0.071	0.000	0.000	0.000	0.000
85	A	293	VAL	0	0.012	0.006	57.389	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	294	ARG	1	0.842	0.906	59.808	4.846	4.846	0.000	0.000	0.000	0.000
87	A	295	GLU	-1	-0.839	-0.921	63.573	-4.890	-4.890	0.000	0.000	0.000	0.000
88	A	296	VAL	0	0.012	-0.008	66.091	0.024	0.024	0.000	0.000	0.000	0.000
89	A	297	GLY	0	0.048	0.051	69.086	0.045	0.045	0.000	0.000	0.000	0.000
90	A	298	ARG	1	0.847	0.894	68.003	4.548	4.548	0.000	0.000	0.000	0.000
91	A	299	THR	0	0.045	0.018	68.917	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	300	LYS	1	0.879	0.932	65.472	4.726	4.726	0.000	0.000	0.000	0.000
93	A	301	LEU	0	-0.031	-0.011	60.244	0.036	0.036	0.000	0.000	0.000	0.000
94	A	302	GLU	-1	-0.816	-0.878	61.710	-4.954	-4.954	0.000	0.000	0.000	0.000
95	A	303	VAL	0	-0.024	-0.018	55.381	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	304	LYS	1	0.953	0.983	55.985	5.162	5.162	0.000	0.000	0.000	0.000
97	A	305	VAL	0	0.006	0.006	49.935	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	306	VAL	0	-0.003	-0.002	50.169	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	307	ILE	0	-0.029	-0.010	43.903	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	308	LYS	1	0.871	0.928	46.038	6.148	6.148	0.000	0.000	0.000	0.000
101	A	309	SER	0	-0.003	-0.001	40.936	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	310	ASN	0	-0.034	-0.010	41.280	0.181	0.181	0.000	0.000	0.000	0.000
103	A	311	PHE	0	-0.001	-0.002	36.834	-0.175	-0.175	0.000	0.000	0.000	0.000
104	A	312	LYS	1	1.025	1.005	33.297	9.072	9.072	0.000	0.000	0.000	0.000
105	A	313	PRO	0	0.043	0.011	37.856	-0.176	-0.176	0.000	0.000	0.000	0.000
106	A	314	SER	0	-0.028	-0.012	35.784	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	315	LEU	0	-0.016	0.009	32.276	-0.294	-0.294	0.000	0.000	0.000	0.000
108	A	316	LEU	0	-0.010	-0.019	34.490	0.295	0.295	0.000	0.000	0.000	0.000
109	A	317	ALA	0	0.056	0.050	34.280	-0.267	-0.267	0.000	0.000	0.000	0.000
110	A	318	GLN	0	-0.041	-0.037	31.037	0.377	0.377	0.000	0.000	0.000	0.000
111	A	319	LYS	1	0.958	0.982	32.912	9.078	9.078	0.000	0.000	0.000	0.000
112	A	320	ILE	0	0.021	0.031	36.623	0.025	0.025	0.000	0.000	0.000	0.000
113	A	321	GLU	-1	-0.859	-0.928	39.670	-7.316	-7.316	0.000	0.000	0.000	0.000
114	A	322	VAL	0	0.008	0.006	42.015	-0.053	-0.053	0.000	0.000	0.000	0.000
115	A	323	ARG	1	0.818	0.902	43.977	7.041	7.041	0.000	0.000	0.000	0.000
116	A	324	ILE	0	0.053	0.023	46.833	0.004	0.004	0.000	0.000	0.000	0.000
117	A	325	PRO	0	0.014	0.022	50.043	0.032	0.032	0.000	0.000	0.000	0.000
118	A	326	THR	0	0.029	0.015	52.099	0.042	0.042	0.000	0.000	0.000	0.000
119	A	327	PRO	0	-0.034	-0.006	55.655	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	328	LEU	0	0.055	0.025	57.349	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	329	ASN	0	-0.063	-0.037	59.301	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	330	THR	0	-0.011	-0.027	58.403	0.059	0.059	0.000	0.000	0.000	0.000
123	A	331	SER	0	-0.022	-0.032	61.240	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	332	GLY	0	0.030	0.019	60.954	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	333	VAL	0	-0.060	-0.036	56.079	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	334	GLN	0	0.047	0.050	58.600	-0.121	-0.121	0.000	0.000	0.000	0.000
127	A	335	VAL	0	-0.032	-0.041	53.781	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	336	ILE	0	0.046	0.031	56.026	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	337	CYS	0	-0.004	-0.009	50.991	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	338	MET	0	0.030	0.029	52.472	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	339	LYS	1	0.943	0.961	46.360	6.364	6.364	0.000	0.000	0.000	0.000
132	A	340	GLY	0	0.027	0.024	45.763	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	341	LYS	1	0.940	0.956	45.713	6.841	6.841	0.000	0.000	0.000	0.000
134	A	342	ALA	0	0.006	0.005	47.523	-0.141	-0.141	0.000	0.000	0.000	0.000
135	A	343	LYS	1	0.852	0.927	46.037	6.735	6.735	0.000	0.000	0.000	0.000
136	A	344	TYR	0	0.051	0.030	50.755	-0.100	-0.100	0.000	0.000	0.000	0.000
137	A	345	LYS	1	0.842	0.918	45.791	6.822	6.822	0.000	0.000	0.000	0.000
138	A	346	ALA	0	0.075	0.026	51.353	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	347	SER	0	-0.014	0.000	50.775	0.017	0.017	0.000	0.000	0.000	0.000
140	A	348	GLU	-1	-0.783	-0.884	46.106	-6.930	-6.930	0.000	0.000	0.000	0.000
141	A	349	ASN	0	-0.028	-0.006	49.579	0.054	0.054	0.000	0.000	0.000	0.000
142	A	350	ALA	0	0.009	-0.002	48.919	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	351	ILE	0	0.024	0.014	50.965	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	352	VAL	0	-0.014	0.008	44.931	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	353	TRP	0	0.039	0.002	47.392	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	354	LYS	1	0.874	0.920	40.625	7.386	7.386	0.000	0.000	0.000	0.000
147	A	355	ILE	0	0.025	0.009	41.672	0.130	0.130	0.000	0.000	0.000	0.000
148	A	356	LYS	1	0.904	0.959	39.107	7.584	7.584	0.000	0.000	0.000	0.000
149	A	357	ARG	1	0.966	0.962	33.363	8.703	8.703	0.000	0.000	0.000	0.000
150	A	358	MET	0	-0.030	0.000	38.857	0.240	0.240	0.000	0.000	0.000	0.000
151	A	359	ALA	0	0.008	0.010	39.031	-0.183	-0.183	0.000	0.000	0.000	0.000
152	A	360	GLY	0	0.043	0.031	39.634	0.114	0.114	0.000	0.000	0.000	0.000
153	A	361	MET	0	-0.014	-0.011	40.716	0.049	0.049	0.000	0.000	0.000	0.000
154	A	362	LYS	1	0.923	0.982	43.558	7.206	7.206	0.000	0.000	0.000	0.000
155	A	363	GLU	-1	-0.779	-0.887	46.007	-6.098	-6.098	0.000	0.000	0.000	0.000
156	A	364	SER	0	-0.071	-0.044	47.131	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	365	GLN	0	0.023	0.002	49.369	0.029	0.029	0.000	0.000	0.000	0.000
158	A	366	ILE	0	-0.037	-0.008	50.719	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	367	SER	0	0.018	0.003	52.964	0.055	0.055	0.000	0.000	0.000	0.000
160	A	368	ALA	0	-0.025	-0.020	55.528	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	369	GLU	-1	-0.825	-0.888	57.578	-4.836	-4.836	0.000	0.000	0.000	0.000
162	A	370	ILE	0	-0.037	-0.019	56.931	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	371	GLU	-1	-0.896	-0.955	60.827	-4.830	-4.830	0.000	0.000	0.000	0.000
164	A	372	LEU	0	-0.041	-0.026	62.966	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	373	LEU	0	0.037	0.046	65.077	0.054	0.054	0.000	0.000	0.000	0.000
166	A	374	PRO	0	0.022	-0.007	67.215	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	375	THR	0	0.037	0.035	68.774	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	376	ASN	0	0.019	0.011	64.129	0.048	0.048	0.000	0.000	0.000	0.000
169	A	377	ASP	-1	-0.761	-0.867	62.869	-4.952	-4.952	0.000	0.000	0.000	0.000
170	A	378	LYS	1	0.858	0.956	62.665	4.827	4.827	0.000	0.000	0.000	0.000
171	A	379	LYS	1	0.916	0.941	61.320	4.846	4.846	0.000	0.000	0.000	0.000
172	A	380	LYS	1	0.948	0.982	55.178	5.537	5.537	0.000	0.000	0.000	0.000
173	A	381	TRP	0	-0.013	-0.027	55.261	-0.114	-0.114	0.000	0.000	0.000	0.000
174	A	382	ALA	0	0.015	0.010	54.920	-0.115	-0.115	0.000	0.000	0.000	0.000
175	A	383	ARG	1	0.956	0.968	53.057	5.788	5.788	0.000	0.000	0.000	0.000
176	A	384	PRO	0	-0.069	-0.032	51.747	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	385	PRO	0	0.012	0.018	47.055	0.075	0.075	0.000	0.000	0.000	0.000
178	A	386	ILE	0	0.020	0.010	47.114	0.037	0.037	0.000	0.000	0.000	0.000
179	A	387	SER	0	-0.041	-0.040	43.333	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	388	MET	0	-0.073	-0.031	41.204	0.084	0.084	0.000	0.000	0.000	0.000
181	A	389	ASN	0	-0.030	-0.020	36.268	-0.299	-0.299	0.000	0.000	0.000	0.000
182	A	390	PHE	0	0.040	0.008	35.209	0.179	0.179	0.000	0.000	0.000	0.000
183	A	391	GLU	-1	-0.886	-0.940	30.525	-10.075	-10.075	0.000	0.000	0.000	0.000
184	A	392	VAL	0	-0.028	-0.019	31.605	0.292	0.292	0.000	0.000	0.000	0.000
185	A	393	PRO	0	-0.006	0.001	28.990	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	394	PHE	0	0.014	-0.007	28.656	-0.179	-0.179	0.000	0.000	0.000	0.000
187	A	395	ALA	0	0.066	0.032	27.529	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	396	PRO	0	-0.042	-0.036	29.566	0.205	0.205	0.000	0.000	0.000	0.000
189	A	397	SER	0	-0.060	-0.073	29.207	0.274	0.274	0.000	0.000	0.000	0.000
190	A	398	GLY	0	0.054	0.047	31.907	0.126	0.126	0.000	0.000	0.000	0.000
191	A	399	LEU	0	-0.003	0.005	24.519	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	400	LYS	1	0.855	0.921	26.070	9.632	9.632	0.000	0.000	0.000	0.000
193	A	401	VAL	0	0.025	0.011	19.539	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	402	ARG	1	0.889	0.951	22.918	11.094	11.094	0.000	0.000	0.000	0.000
195	A	403	TYR	0	-0.016	-0.021	18.955	0.147	0.147	0.000	0.000	0.000	0.000
196	A	404	LEU	0	0.000	-0.009	13.271	0.070	0.070	0.000	0.000	0.000	0.000
197	A	405	LYS	1	0.894	0.972	15.483	13.735	13.735	0.000	0.000	0.000	0.000
198	A	406	VAL	0	0.041	-0.001	9.216	-0.394	-0.394	0.000	0.000	0.000	0.000
199	A	407	PHE	0	0.045	0.010	11.540	0.633	0.633	0.000	0.000	0.000	0.000
200	A	408	GLU	-1	-0.791	-0.876	6.528	-33.423	-33.423	0.000	0.000	0.000	0.000
201	A	409	PRO	0	0.013	0.002	9.197	0.439	0.439	0.000	0.000	0.000	0.000
202	A	410	LYS	1	0.902	0.955	9.488	22.531	22.531	0.000	0.000	0.000	0.000
203	A	411	LEU	0	-0.054	-0.031	5.886	-1.116	-1.116	0.000	0.000	0.000	0.000
204	A	412	ASN	0	0.002	-0.002	10.019	-0.448	-0.448	0.000	0.000	0.000	0.000
205	A	413	TYR	0	-0.045	-0.029	5.671	1.190	1.190	0.000	0.000	0.000	0.000
206	A	414	SER	0	0.023	0.000	11.689	-0.464	-0.464	0.000	0.000	0.000	0.000
207	A	415	ASP	-1	-0.769	-0.868	13.102	-18.368	-18.368	0.000	0.000	0.000	0.000
208	A	416	HIS	0	-0.064	-0.035	14.217	0.230	0.230	0.000	0.000	0.000	0.000
209	A	417	ASP	-1	-0.829	-0.905	13.428	-17.553	-17.553	0.000	0.000	0.000	0.000
210	A	418	VAL	0	-0.095	-0.040	10.402	-0.953	-0.953	0.000	0.000	0.000	0.000
211	A	419	ILE	0	-0.014	-0.005	12.919	1.508	1.508	0.000	0.000	0.000	0.000
212	A	420	LYS	1	0.797	0.876	13.833	16.640	16.640	0.000	0.000	0.000	0.000
213	A	421	TRP	0	-0.040	-0.021	15.230	1.819	1.819	0.000	0.000	0.000	0.000
214	A	422	VAL	0	-0.013	-0.012	17.145	-0.493	-0.493	0.000	0.000	0.000	0.000
215	A	423	ARG	1	0.804	0.879	19.830	14.500	14.500	0.000	0.000	0.000	0.000
216	A	424	TYR	0	0.022	0.013	22.367	-0.297	-0.297	0.000	0.000	0.000	0.000
217	A	425	ILE	0	-0.004	0.001	23.861	0.220	0.220	0.000	0.000	0.000	0.000
218	A	426	GLY	0	0.037	0.028	26.909	-0.100	-0.100	0.000	0.000	0.000	0.000
219	A	427	ARG	1	0.896	0.944	29.785	9.581	9.581	0.000	0.000	0.000	0.000
220	A	428	SER	0	0.027	0.009	31.836	0.055	0.055	0.000	0.000	0.000	0.000
221	A	429	GLY	0	-0.049	-0.026	35.085	-0.109	-0.109	0.000	0.000	0.000	0.000
222	A	430	ILE	0	-0.003	0.004	35.594	0.132	0.132	0.000	0.000	0.000	0.000
223	A	431	TYR	0	0.004	-0.029	38.289	-0.054	-0.054	0.000	0.000	0.000	0.000
224	A	432	GLU	-1	-0.862	-0.920	40.801	-6.852	-6.852	0.000	0.000	0.000	0.000
225	A	433	THR	0	-0.006	-0.005	44.518	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	434	ARG	1	0.874	0.949	47.753	6.332	6.332	0.000	0.000	0.000	0.000
227	A	435	CYS	-1	-0.858	-0.919	51.129	-5.683	-5.683	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:166:ILE)