FMO DATABASE

FMODB ID: 8759Y

Calculation Name: 3D3K-C-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3D3K

Chain ID: C

ChEMBL ID:

UniProt ID: Q96F86

Base Structure: X-ray

Registration Date: 2025-10-04

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3232385.031717
FMO2-HF: Nuclear repulsion	3135192.170669
FMO2-HF: Total energy	-97192.861048
FMO2-MP2: Total energy	-97474.551286

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:258:TYR)

Summations of interaction energy for fragment #1(A:258: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.
-48.239	-43.286	19.477	-9.974	-14.457	-0.056

Interaction energy analysis for fragmet #1(A:258:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / 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	A	260	ARG	1	0.897	0.942	2.015	28.202	30.046	8.567	-3.065	-7.346	0.027
4	A	261	ILE	0	0.004	0.028	5.697	4.412	4.570	-0.001	-0.010	-0.147	0.000
19	A	276	GLY	0	0.050	0.030	4.071	-6.987	-6.597	0.000	-0.179	-0.211	-0.001
20	A	277	LEU	0	-0.086	-0.047	1.865	-51.100	-49.807	10.816	-6.317	-5.792	-0.079
21	A	278	VAL	0	-0.002	-0.002	2.835	7.292	8.540	0.096	-0.396	-0.949	-0.003
22	A	279	VAL	0	-0.005	-0.009	4.786	2.250	2.270	-0.001	-0.007	-0.012	0.000
5	A	262	ILE	0	-0.021	-0.015	7.980	-1.539	-1.539	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.049	0.004	11.313	1.423	1.423	0.000	0.000	0.000	0.000
7	A	264	PRO	0	0.018	0.012	14.579	0.965	0.965	0.000	0.000	0.000	0.000
8	A	265	HIS	0	-0.027	0.001	16.810	0.133	0.133	0.000	0.000	0.000	0.000
9	A	266	ASN	0	-0.010	-0.026	17.344	1.431	1.431	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.002	0.027	16.957	-1.104	-1.104	0.000	0.000	0.000	0.000
11	A	268	SER	0	-0.033	-0.019	14.700	0.092	0.092	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.906	0.969	14.571	17.654	17.654	0.000	0.000	0.000	0.000
13	A	270	GLU	0	-0.057	-0.095	7.983	-0.981	-0.981	0.000	0.000	0.000	0.000
14	A	271	PHE	0	0.052	0.040	9.600	2.041	2.041	0.000	0.000	0.000	0.000
15	A	272	CYS	0	-0.062	-0.032	5.539	-4.668	-4.668	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.035	0.022	6.170	2.506	2.506	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.821	-0.912	7.384	-26.957	-26.957	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.051	-0.017	6.433	-0.482	-0.482	0.000	0.000	0.000	0.000
23	A	280	PRO	0	-0.004	0.001	8.455	1.617	1.617	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.027	-0.022	11.126	1.454	1.454	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.032	-0.016	14.712	0.109	0.109	0.000	0.000	0.000	0.000
26	A	283	SER	0	0.066	0.028	17.717	0.266	0.266	0.000	0.000	0.000	0.000
27	A	284	TYR	0	0.027	0.007	21.398	-0.099	-0.099	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.842	-0.934	24.077	-11.926	-11.926	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.029	-0.014	18.648	0.256	0.256	0.000	0.000	0.000	0.000
30	A	287	HIS	0	-0.005	-0.006	19.603	0.430	0.430	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.880	0.943	22.226	10.450	10.450	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.889	0.957	23.451	13.424	13.424	0.000	0.000	0.000	0.000
33	A	290	LEU	0	-0.005	0.002	18.570	0.200	0.200	0.000	0.000	0.000	0.000
34	A	291	LEU	0	0.009	-0.006	22.267	0.206	0.206	0.000	0.000	0.000	0.000
35	A	292	SER	0	-0.019	0.010	24.687	0.421	0.421	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.008	-0.018	23.646	0.371	0.371	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.019	-0.004	22.938	0.167	0.167	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.880	-0.915	24.557	-9.918	-9.918	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.832	0.906	27.526	11.124	11.124	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.074	-0.039	24.823	0.441	0.441	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.025	0.023	27.291	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.066	-0.019	22.646	0.175	0.175	0.000	0.000	0.000	0.000
43	A	300	THR	0	0.029	-0.005	26.756	-0.224	-0.224	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.052	0.020	29.228	-0.214	-0.214	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.893	-0.951	30.078	-8.978	-8.978	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.943	0.981	27.379	10.175	10.175	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.818	0.888	24.797	10.953	10.953	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.014	0.012	26.783	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.755	-0.820	29.358	-9.599	-9.599	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.041	-0.003	20.596	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.003	-0.025	24.919	-0.514	-0.514	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.040	0.026	25.977	-0.178	-0.178	0.000	0.000	0.000	0.000
53	A	310	VAL	0	-0.001	0.014	25.930	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.047	-0.024	22.257	-0.230	-0.230	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.032	0.003	23.993	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	313	SER	0	0.007	-0.011	25.320	0.090	0.090	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.002	0.004	24.265	-0.331	-0.331	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.031	0.004	20.762	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.038	0.007	24.038	0.067	0.067	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.003	-0.011	27.346	0.232	0.232	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.085	-0.040	22.985	0.097	0.097	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.080	-0.041	23.138	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.013	0.007	26.737	0.287	0.287	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.011	-0.003	29.046	0.415	0.415	0.000	0.000	0.000	0.000
65	A	322	GLY	0	0.054	0.033	29.645	-0.280	-0.280	0.000	0.000	0.000	0.000
66	A	323	PRO	0	0.014	-0.003	28.606	0.245	0.245	0.000	0.000	0.000	0.000
67	A	324	ASN	0	0.003	0.008	25.997	-0.233	-0.233	0.000	0.000	0.000	0.000
68	A	325	ARG	1	0.861	0.914	27.872	10.282	10.282	0.000	0.000	0.000	0.000
69	A	326	LEU	0	-0.001	0.009	22.644	0.056	0.056	0.000	0.000	0.000	0.000
70	A	327	ASN	0	-0.036	-0.016	27.278	-0.214	-0.214	0.000	0.000	0.000	0.000
71	A	328	PRO	0	0.005	0.011	30.240	0.160	0.160	0.000	0.000	0.000	0.000
72	A	329	LYS	1	0.975	0.978	33.331	8.603	8.603	0.000	0.000	0.000	0.000
73	A	330	ASN	0	-0.025	-0.019	32.812	-0.540	-0.540	0.000	0.000	0.000	0.000
74	A	331	VAL	0	-0.014	0.019	34.683	0.212	0.212	0.000	0.000	0.000	0.000
75	A	332	HIS	0	0.013	0.013	37.205	-0.166	-0.166	0.000	0.000	0.000	0.000
76	A	333	GLN	0	-0.024	-0.024	40.219	0.076	0.076	0.000	0.000	0.000	0.000
77	A	334	ARG	1	0.902	0.948	39.781	7.672	7.672	0.000	0.000	0.000	0.000
78	A	335	PRO	0	-0.004	0.017	35.030	0.057	0.057	0.000	0.000	0.000	0.000
79	A	336	THR	0	-0.007	-0.015	37.095	0.152	0.152	0.000	0.000	0.000	0.000
80	A	337	VAL	0	-0.007	-0.014	32.822	-0.205	-0.205	0.000	0.000	0.000	0.000
81	A	338	ALA	0	0.008	0.019	35.323	0.224	0.224	0.000	0.000	0.000	0.000
82	A	339	LEU	0	-0.013	0.000	32.105	-0.324	-0.324	0.000	0.000	0.000	0.000
83	A	340	LEU	0	-0.015	0.000	34.061	0.329	0.329	0.000	0.000	0.000	0.000
84	A	341	CYS	0	-0.040	-0.006	34.123	-0.348	-0.348	0.000	0.000	0.000	0.000
85	A	342	GLY	0	0.051	0.023	34.935	0.276	0.276	0.000	0.000	0.000	0.000
86	A	343	PRO	0	-0.050	-0.016	36.711	-0.089	-0.089	0.000	0.000	0.000	0.000
87	A	344	HIS	0	-0.019	-0.023	32.908	0.006	0.006	0.000	0.000	0.000	0.000
88	A	345	VAL	0	0.039	0.001	30.556	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	346	LYS	1	0.848	0.929	25.854	11.773	11.773	0.000	0.000	0.000	0.000
90	A	347	GLY	0	0.034	0.020	30.696	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	348	ALA	0	-0.002	0.000	33.291	0.038	0.038	0.000	0.000	0.000	0.000
92	A	349	GLN	0	0.002	-0.010	26.230	0.106	0.106	0.000	0.000	0.000	0.000
93	A	350	GLY	0	0.067	0.013	30.291	-0.139	-0.139	0.000	0.000	0.000	0.000
94	A	351	ILE	0	-0.027	-0.019	31.773	0.085	0.085	0.000	0.000	0.000	0.000
95	A	352	SER	0	-0.002	0.005	30.838	0.147	0.147	0.000	0.000	0.000	0.000
96	A	353	CYS	0	-0.058	-0.027	28.592	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	354	GLY	0	0.027	0.003	30.952	0.037	0.037	0.000	0.000	0.000	0.000
98	A	355	ARG	1	0.812	0.858	33.839	9.260	9.260	0.000	0.000	0.000	0.000
99	A	356	HIS	0	-0.031	-0.019	31.390	0.188	0.188	0.000	0.000	0.000	0.000
100	A	357	LEU	0	-0.008	-0.006	30.409	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	358	ALA	0	-0.019	-0.001	33.743	0.119	0.119	0.000	0.000	0.000	0.000
102	A	359	ASN	0	-0.022	-0.019	35.164	0.368	0.368	0.000	0.000	0.000	0.000
103	A	360	HIS	0	-0.121	-0.059	32.170	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	361	ASP	-1	-0.845	-0.920	35.722	-7.875	-7.875	0.000	0.000	0.000	0.000
105	A	362	VAL	0	-0.058	-0.013	33.908	0.099	0.099	0.000	0.000	0.000	0.000
106	A	363	GLN	0	0.005	-0.005	37.397	0.164	0.164	0.000	0.000	0.000	0.000
107	A	364	VAL	0	-0.017	0.000	35.809	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	365	ILE	0	-0.013	-0.002	38.370	0.233	0.233	0.000	0.000	0.000	0.000
109	A	366	LEU	0	-0.013	0.000	36.815	-0.246	-0.246	0.000	0.000	0.000	0.000
110	A	367	PHE	0	0.002	-0.008	38.719	0.259	0.259	0.000	0.000	0.000	0.000
111	A	368	LEU	0	-0.002	-0.001	38.455	-0.261	-0.261	0.000	0.000	0.000	0.000
112	A	369	PRO	0	-0.008	0.014	40.114	0.229	0.229	0.000	0.000	0.000	0.000
113	A	370	ASN	0	-0.010	-0.017	43.104	0.021	0.021	0.000	0.000	0.000	0.000
114	A	371	PHE	0	0.012	-0.007	41.651	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	372	VAL	0	0.016	0.007	46.250	0.014	0.014	0.000	0.000	0.000	0.000
116	A	373	LYS	1	0.920	0.959	44.401	7.081	7.081	0.000	0.000	0.000	0.000
117	A	374	MET	0	0.023	0.032	43.325	-0.191	-0.191	0.000	0.000	0.000	0.000
118	A	375	LEU	0	0.024	0.015	36.629	0.050	0.050	0.000	0.000	0.000	0.000
119	A	376	GLU	-1	-0.899	-0.944	39.354	-7.893	-7.893	0.000	0.000	0.000	0.000
120	A	377	SER	0	0.019	0.004	35.038	0.080	0.080	0.000	0.000	0.000	0.000
121	A	378	ILE	0	-0.002	0.001	36.453	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	379	THR	0	-0.012	-0.016	38.569	0.140	0.140	0.000	0.000	0.000	0.000
123	A	380	ASN	0	0.004	-0.003	37.972	0.276	0.276	0.000	0.000	0.000	0.000
124	A	381	GLU	-1	-0.802	-0.902	33.782	-9.234	-9.234	0.000	0.000	0.000	0.000
125	A	382	LEU	0	-0.005	-0.006	37.902	0.046	0.046	0.000	0.000	0.000	0.000
126	A	383	SER	0	-0.045	0.004	41.062	0.175	0.175	0.000	0.000	0.000	0.000
127	A	384	LEU	0	0.018	0.008	37.103	0.126	0.126	0.000	0.000	0.000	0.000
128	A	385	PHE	0	0.015	0.001	37.528	0.010	0.010	0.000	0.000	0.000	0.000
129	A	386	SER	0	-0.036	-0.024	40.368	0.110	0.110	0.000	0.000	0.000	0.000
130	A	387	LYS	1	0.868	0.933	42.901	6.901	6.901	0.000	0.000	0.000	0.000
131	A	388	THR	0	-0.038	-0.005	38.880	-0.045	-0.045	0.000	0.000	0.000	0.000
132	A	389	GLN	0	0.015	0.001	41.374	0.152	0.152	0.000	0.000	0.000	0.000
133	A	390	GLY	0	-0.005	0.006	40.659	0.023	0.023	0.000	0.000	0.000	0.000
134	A	391	GLN	0	-0.003	0.004	41.534	0.097	0.097	0.000	0.000	0.000	0.000
135	A	392	GLN	0	0.016	0.004	41.924	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	393	VAL	0	-0.027	-0.013	42.609	0.205	0.205	0.000	0.000	0.000	0.000
137	A	394	SER	0	0.016	-0.002	43.437	-0.091	-0.091	0.000	0.000	0.000	0.000
138	A	395	SER	0	-0.012	-0.003	45.479	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	396	LEU	0	0.002	-0.001	40.856	-0.024	-0.024	0.000	0.000	0.000	0.000
140	A	397	LYS	1	0.871	0.929	44.440	6.580	6.580	0.000	0.000	0.000	0.000
141	A	398	ASP	-1	-0.850	-0.916	46.464	-6.502	-6.502	0.000	0.000	0.000	0.000
142	A	399	LEU	0	-0.038	-0.006	39.964	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	400	PRO	0	-0.004	-0.004	41.245	0.131	0.131	0.000	0.000	0.000	0.000
144	A	401	THR	0	0.009	-0.006	42.836	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	402	SER	0	-0.022	0.000	42.879	0.043	0.043	0.000	0.000	0.000	0.000
146	A	403	PRO	0	-0.015	-0.006	38.042	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	404	VAL	0	-0.036	-0.003	35.538	0.146	0.146	0.000	0.000	0.000	0.000
148	A	405	ASP	-1	-0.811	-0.922	34.152	-8.795	-8.795	0.000	0.000	0.000	0.000
149	A	406	LEU	0	-0.058	-0.033	28.248	-0.387	-0.387	0.000	0.000	0.000	0.000
150	A	407	VAL	0	0.014	0.013	31.592	0.309	0.309	0.000	0.000	0.000	0.000
151	A	408	ILE	0	-0.004	-0.007	28.713	-0.435	-0.435	0.000	0.000	0.000	0.000
152	A	409	ASN	0	0.001	-0.010	28.883	0.649	0.649	0.000	0.000	0.000	0.000
153	A	410	CYS	0	0.019	0.014	29.089	-0.437	-0.437	0.000	0.000	0.000	0.000
154	A	411	LEU	0	0.068	0.029	31.253	0.248	0.248	0.000	0.000	0.000	0.000
155	A	412	ASP	-1	-0.772	-0.837	30.801	-9.495	-9.495	0.000	0.000	0.000	0.000
156	A	413	CYS	0	-0.005	-0.004	30.667	-0.391	-0.391	0.000	0.000	0.000	0.000
157	A	414	PRO	0	0.040	0.024	27.926	0.226	0.226	0.000	0.000	0.000	0.000
158	A	415	GLU	-1	-0.866	-0.933	30.763	-9.694	-9.694	0.000	0.000	0.000	0.000
159	A	416	ASN	0	-0.078	-0.051	33.822	0.243	0.243	0.000	0.000	0.000	0.000
160	A	417	VAL	0	0.113	0.059	34.735	0.102	0.102	0.000	0.000	0.000	0.000
161	A	418	PHE	0	0.014	0.000	36.019	0.038	0.038	0.000	0.000	0.000	0.000
162	A	419	LEU	0	-0.066	-0.025	36.325	0.245	0.245	0.000	0.000	0.000	0.000
163	A	420	ARG	0	-0.011	-0.028	31.540	0.152	0.152	0.000	0.000	0.000	0.000
164	A	421	ASP	-1	-0.895	-0.947	38.198	-7.737	-7.737	0.000	0.000	0.000	0.000
165	A	422	GLN	0	-0.049	-0.015	41.604	0.216	0.216	0.000	0.000	0.000	0.000
166	A	423	PRO	0	-0.004	-0.020	42.677	-0.122	-0.122	0.000	0.000	0.000	0.000
167	A	424	TRP	0	0.040	-0.002	38.362	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	425	TYR	0	0.002	-0.007	33.723	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	426	LYS	1	0.951	0.976	39.101	7.288	7.288	0.000	0.000	0.000	0.000
170	A	427	ALA	0	-0.007	0.000	40.792	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	428	ALA	0	0.017	0.003	38.291	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	429	VAL	0	0.000	0.005	35.145	-0.125	-0.125	0.000	0.000	0.000	0.000
173	A	430	ALA	0	0.010	0.011	37.249	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	431	TRP	0	-0.017	-0.015	36.748	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	432	ALA	0	0.021	-0.001	34.271	-0.031	-0.031	0.000	0.000	0.000	0.000
176	A	433	ASN	0	-0.027	-0.025	34.043	0.075	0.075	0.000	0.000	0.000	0.000
177	A	434	GLN	0	-0.061	-0.020	36.487	0.084	0.084	0.000	0.000	0.000	0.000
178	A	435	ASN	0	0.003	-0.005	37.507	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	436	ARG	1	0.877	0.919	35.977	8.020	8.020	0.000	0.000	0.000	0.000
180	A	437	ALA	0	0.014	0.030	34.518	-0.206	-0.206	0.000	0.000	0.000	0.000
181	A	438	PRO	0	-0.057	-0.010	28.955	-0.173	-0.173	0.000	0.000	0.000	0.000
182	A	439	VAL	0	0.074	0.023	28.781	0.046	0.046	0.000	0.000	0.000	0.000
183	A	440	LEU	0	-0.024	-0.002	23.674	-0.533	-0.533	0.000	0.000	0.000	0.000
184	A	441	SER	0	0.025	0.011	25.104	0.678	0.678	0.000	0.000	0.000	0.000
185	A	442	ILE	0	-0.014	-0.018	24.339	-0.650	-0.650	0.000	0.000	0.000	0.000
186	A	443	ASP	-1	-0.820	-0.902	23.362	-12.447	-12.447	0.000	0.000	0.000	0.000
187	A	444	PRO	0	0.022	0.020	22.905	0.438	0.438	0.000	0.000	0.000	0.000
188	A	445	PRO	0	-0.018	-0.024	24.162	-0.540	-0.540	0.000	0.000	0.000	0.000
189	A	446	VAL	0	-0.020	-0.040	23.013	0.105	0.105	0.000	0.000	0.000	0.000
190	A	447	HIS	0	0.028	0.013	23.869	-0.313	-0.313	0.000	0.000	0.000	0.000
191	A	448	GLU	0	-0.050	-0.038	26.382	0.085	0.085	0.000	0.000	0.000	0.000
192	A	449	VAL	0	0.019	0.022	28.567	0.256	0.256	0.000	0.000	0.000	0.000
193	A	450	GLU	-1	-0.806	-0.897	23.440	-13.280	-13.280	0.000	0.000	0.000	0.000
194	A	451	GLN	0	-0.016	-0.009	27.460	0.026	0.026	0.000	0.000	0.000	0.000
195	A	452	GLY	0	-0.007	0.011	30.182	0.362	0.362	0.000	0.000	0.000	0.000
196	A	453	ILE	0	-0.038	-0.039	30.671	0.359	0.359	0.000	0.000	0.000	0.000
197	A	454	ASP	-1	-0.849	-0.902	29.278	-10.088	-10.088	0.000	0.000	0.000	0.000
198	A	455	ALA	0	-0.043	-0.006	25.086	0.011	0.011	0.000	0.000	0.000	0.000
199	A	456	LYS	1	0.932	0.985	24.803	11.415	11.415	0.000	0.000	0.000	0.000
200	A	457	TRP	0	-0.028	-0.036	21.327	-0.461	-0.461	0.000	0.000	0.000	0.000
201	A	458	SER	0	0.040	0.005	20.945	0.895	0.895	0.000	0.000	0.000	0.000
202	A	459	LEU	0	-0.051	-0.015	19.124	-0.885	-0.885	0.000	0.000	0.000	0.000
203	A	460	ALA	0	0.037	0.025	17.424	0.671	0.671	0.000	0.000	0.000	0.000
204	A	461	LEU	0	0.030	0.003	19.011	-0.359	-0.359	0.000	0.000	0.000	0.000
205	A	462	GLY	0	0.024	0.019	17.588	0.219	0.219	0.000	0.000	0.000	0.000
206	A	463	LEU	0	-0.051	-0.043	12.960	-1.601	-1.601	0.000	0.000	0.000	0.000
207	A	464	PRO	0	0.013	0.020	13.007	1.295	1.295	0.000	0.000	0.000	0.000
208	A	465	LEU	0	0.067	0.038	16.221	-0.152	-0.152	0.000	0.000	0.000	0.000
209	A	466	PRO	0	-0.050	-0.030	17.295	-0.777	-0.777	0.000	0.000	0.000	0.000
210	A	467	LEU	0	-0.007	0.002	18.357	0.489	0.489	0.000	0.000	0.000	0.000
211	A	468	GLY	0	0.032	0.009	18.837	-1.000	-1.000	0.000	0.000	0.000	0.000
212	A	469	GLU	-1	-0.948	-0.980	20.499	-13.562	-13.562	0.000	0.000	0.000	0.000
213	A	470	HIS	0	-0.003	-0.003	22.021	0.243	0.243	0.000	0.000	0.000	0.000
214	A	471	ALA	0	-0.016	0.004	21.028	0.345	0.345	0.000	0.000	0.000	0.000
215	A	472	GLY	0	0.023	0.039	22.156	-0.067	-0.067	0.000	0.000	0.000	0.000
216	A	473	ARG	1	0.859	0.914	18.522	14.645	14.645	0.000	0.000	0.000	0.000
217	A	474	ILE	0	0.054	0.032	15.864	0.548	0.548	0.000	0.000	0.000	0.000
218	A	475	TYR	0	0.010	0.000	15.845	-0.853	-0.853	0.000	0.000	0.000	0.000
219	A	476	LEU	0	-0.044	-0.009	12.971	0.392	0.392	0.000	0.000	0.000	0.000
220	A	477	CYS	0	-0.008	-0.017	16.075	-0.093	-0.093	0.000	0.000	0.000	0.000
221	A	478	ASP	-1	-0.824	-0.910	16.525	-16.473	-16.473	0.000	0.000	0.000	0.000
222	A	479	ILE	0	-0.013	-0.022	18.183	0.722	0.722	0.000	0.000	0.000	0.000
223	A	480	GLY	0	0.047	0.012	19.621	0.666	0.666	0.000	0.000	0.000	0.000
224	A	481	ILE	0	-0.030	-0.010	17.880	0.498	0.498	0.000	0.000	0.000	0.000
225	A	482	PRO	0	0.034	0.013	17.273	-0.859	-0.859	0.000	0.000	0.000	0.000
226	A	483	GLN	0	-0.023	-0.027	10.935	0.824	0.824	0.000	0.000	0.000	0.000
227	A	484	GLN	0	0.024	0.002	15.616	0.075	0.075	0.000	0.000	0.000	0.000
228	A	485	VAL	0	0.017	0.026	18.502	0.336	0.336	0.000	0.000	0.000	0.000
229	A	486	PHE	0	0.005	-0.012	15.580	0.024	0.024	0.000	0.000	0.000	0.000
230	A	487	GLN	0	0.008	0.005	13.788	0.781	0.781	0.000	0.000	0.000	0.000
231	A	488	GLU	-1	-0.803	-0.871	17.901	-11.458	-11.458	0.000	0.000	0.000	0.000
232	A	489	VAL	0	-0.066	-0.035	19.462	0.484	0.484	0.000	0.000	0.000	0.000
233	A	490	GLY	0	0.030	0.016	19.605	0.159	0.159	0.000	0.000	0.000	0.000
234	A	491	ILE	0	-0.081	-0.031	13.968	-0.865	-0.865	0.000	0.000	0.000	0.000
235	A	492	ASN	0	0.000	0.005	9.922	0.568	0.568	0.000	0.000	0.000	0.000
236	A	493	TYR	0	0.082	0.026	10.916	-2.147	-2.147	0.000	0.000	0.000	0.000
237	A	494	HIS	0	0.008	-0.011	6.762	1.989	1.989	0.000	0.000	0.000	0.000
238	A	495	SER	0	0.047	0.023	8.730	-1.662	-1.662	0.000	0.000	0.000	0.000
239	A	496	PRO	0	-0.009	0.004	7.836	-2.071	-2.071	0.000	0.000	0.000	0.000
240	A	497	PHE	0	0.028	0.005	8.895	-0.933	-0.933	0.000	0.000	0.000	0.000
241	A	498	GLY	0	-0.011	0.005	10.243	0.595	0.595	0.000	0.000	0.000	0.000
242	A	499	CYS	0	-0.042	-0.024	11.070	0.889	0.889	0.000	0.000	0.000	0.000
243	A	500	LYS	1	0.961	0.983	14.420	20.048	20.048	0.000	0.000	0.000	0.000
244	A	501	PHE	0	0.062	0.025	15.584	-0.835	-0.835	0.000	0.000	0.000	0.000
245	A	502	VAL	0	0.008	0.002	17.652	0.135	0.135	0.000	0.000	0.000	0.000
246	A	503	ILE	0	-0.053	-0.015	10.908	-0.156	-0.156	0.000	0.000	0.000	0.000
247	A	504	PRO	0	-0.009	-0.004	12.733	0.956	0.956	0.000	0.000	0.000	0.000
248	A	505	LEU	0	-0.082	-0.042	10.455	-2.203	-2.203	0.000	0.000	0.000	0.000
249	A	506	HIS	0	-0.027	-0.024	9.784	3.158	3.158	0.000	0.000	0.000	0.000
250	A	507	SER	-1	-0.874	-0.933	9.657	-29.878	-29.878	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:TYR)