FMO DATABASE

FMODB ID: 1YQZZ

Calculation Name: 1EUV-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EUV

Chain ID: A

ChEMBL ID:

UniProt ID: Q12306

Base Structure: X-ray

Registration Date: 2025-10-05

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	221
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2872415.448621
FMO2-HF: Nuclear repulsion	2781885.916569
FMO2-HF: Total energy	-90529.532052
FMO2-MP2: Total energy	-90791.42471

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:401:GLY)

Summations of interaction energy for fragment #1(A:401:GLY)

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.
-101.733	-100.637	-0.018	-0.387	-0.691	-0.001

Interaction energy analysis for fragmet #1(A:401:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.897

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	403	LEU	0	-0.010	0.001	3.807	1.829	2.839	-0.017	-0.331	-0.662	-0.001
198	A	598	ASP	-1	-0.942	-0.981	4.265	-62.771	-62.685	-0.001	-0.056	-0.029	0.000
4	A	404	VAL	0	-0.024	-0.009	6.603	5.893	5.893	0.000	0.000	0.000	0.000
5	A	405	PRO	0	-0.047	-0.005	8.089	-2.336	-2.336	0.000	0.000	0.000	0.000
6	A	406	GLU	-1	-0.865	-0.941	9.480	-21.747	-21.747	0.000	0.000	0.000	0.000
7	A	407	LEU	0	-0.054	-0.018	11.769	0.356	0.356	0.000	0.000	0.000	0.000
8	A	408	ASN	0	-0.024	-0.032	15.172	0.735	0.735	0.000	0.000	0.000	0.000
9	A	409	GLU	-1	-0.834	-0.931	17.415	-13.870	-13.870	0.000	0.000	0.000	0.000
10	A	410	LYS	1	0.833	0.900	19.852	15.161	15.161	0.000	0.000	0.000	0.000
11	A	411	ASP	-1	-0.802	-0.875	18.602	-15.093	-15.093	0.000	0.000	0.000	0.000
12	A	412	ASP	-1	-0.803	-0.888	18.976	-15.466	-15.466	0.000	0.000	0.000	0.000
13	A	413	ASP	-1	-0.871	-0.938	20.666	-11.752	-11.752	0.000	0.000	0.000	0.000
14	A	414	GLN	0	-0.089	-0.039	22.531	1.014	1.014	0.000	0.000	0.000	0.000
15	A	415	VAL	0	0.017	0.007	20.173	0.479	0.479	0.000	0.000	0.000	0.000
16	A	416	GLN	0	0.037	0.016	23.499	0.090	0.090	0.000	0.000	0.000	0.000
17	A	417	LYS	1	0.909	0.947	25.625	11.205	11.205	0.000	0.000	0.000	0.000
18	A	418	ALA	0	0.021	0.024	26.539	0.431	0.431	0.000	0.000	0.000	0.000
19	A	419	LEU	0	-0.053	-0.022	23.711	0.349	0.349	0.000	0.000	0.000	0.000
20	A	420	ALA	0	-0.047	-0.024	28.078	0.317	0.317	0.000	0.000	0.000	0.000
21	A	421	SER	0	-0.026	0.007	31.187	0.500	0.500	0.000	0.000	0.000	0.000
22	A	422	ARG	1	0.906	0.942	33.291	8.234	8.234	0.000	0.000	0.000	0.000
23	A	423	GLU	-1	-0.863	-0.941	36.862	-7.661	-7.661	0.000	0.000	0.000	0.000
24	A	424	ASN	0	-0.031	-0.010	34.698	-0.435	-0.435	0.000	0.000	0.000	0.000
25	A	425	THR	0	0.012	0.001	34.452	0.008	0.008	0.000	0.000	0.000	0.000
26	A	426	GLN	0	-0.038	-0.044	33.082	-0.279	-0.279	0.000	0.000	0.000	0.000
27	A	427	LEU	0	-0.044	-0.022	28.096	0.073	0.073	0.000	0.000	0.000	0.000
28	A	428	MET	0	-0.005	0.011	26.179	-0.369	-0.369	0.000	0.000	0.000	0.000
29	A	429	ASN	0	-0.022	-0.011	29.543	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	430	ARG	1	0.820	0.888	27.321	11.028	11.028	0.000	0.000	0.000	0.000
31	A	431	ASP	-1	-0.837	-0.921	27.102	-11.592	-11.592	0.000	0.000	0.000	0.000
32	A	432	ASN	0	-0.071	-0.055	29.823	0.000	0.000	0.000	0.000	0.000	0.000
33	A	433	ILE	0	0.007	0.032	26.605	0.067	0.067	0.000	0.000	0.000	0.000
34	A	434	GLU	-1	-0.867	-0.918	29.865	-9.103	-9.103	0.000	0.000	0.000	0.000
35	A	435	ILE	0	0.001	-0.006	25.743	-0.189	-0.189	0.000	0.000	0.000	0.000
36	A	436	THR	0	0.010	-0.020	30.014	0.222	0.222	0.000	0.000	0.000	0.000
37	A	437	VAL	0	0.034	0.009	30.315	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	438	ARG	1	0.925	0.957	30.578	9.131	9.131	0.000	0.000	0.000	0.000
39	A	439	ASP	-1	-0.751	-0.829	28.694	-10.488	-10.488	0.000	0.000	0.000	0.000
40	A	440	PHE	0	0.044	0.030	23.979	-0.419	-0.419	0.000	0.000	0.000	0.000
41	A	441	LYS	1	0.891	0.954	25.819	9.477	9.477	0.000	0.000	0.000	0.000
42	A	442	THR	0	-0.092	-0.055	26.094	-0.235	-0.235	0.000	0.000	0.000	0.000
43	A	443	LEU	0	0.021	0.012	20.224	-0.398	-0.398	0.000	0.000	0.000	0.000
44	A	444	ALA	0	-0.013	0.008	22.099	-0.454	-0.454	0.000	0.000	0.000	0.000
45	A	445	PRO	0	0.016	-0.018	22.118	-0.293	-0.293	0.000	0.000	0.000	0.000
46	A	446	ARG	1	0.903	0.951	22.803	13.530	13.530	0.000	0.000	0.000	0.000
47	A	447	ARG	1	0.905	0.986	24.606	11.524	11.524	0.000	0.000	0.000	0.000
48	A	448	TRP	0	0.022	0.013	24.357	-0.564	-0.564	0.000	0.000	0.000	0.000
49	A	449	LEU	0	0.020	0.016	20.613	0.273	0.273	0.000	0.000	0.000	0.000
50	A	450	ASN	0	-0.011	-0.018	25.274	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	451	ASP	-1	-0.847	-0.941	26.485	-11.000	-11.000	0.000	0.000	0.000	0.000
52	A	452	THR	0	-0.006	-0.002	27.353	-0.307	-0.307	0.000	0.000	0.000	0.000
53	A	453	ILE	0	0.004	0.000	22.563	-0.305	-0.305	0.000	0.000	0.000	0.000
54	A	454	ILE	0	-0.002	0.006	21.867	-0.702	-0.702	0.000	0.000	0.000	0.000
55	A	455	GLU	-1	-0.888	-0.943	22.940	-11.492	-11.492	0.000	0.000	0.000	0.000
56	A	456	PHE	0	0.015	0.001	20.227	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	457	PHE	0	0.037	0.004	14.624	-0.403	-0.403	0.000	0.000	0.000	0.000
58	A	458	MET	0	-0.053	-0.020	19.799	-0.580	-0.580	0.000	0.000	0.000	0.000
59	A	459	LYS	1	0.855	0.925	21.777	11.247	11.247	0.000	0.000	0.000	0.000
60	A	460	TYR	0	0.028	0.008	13.835	0.191	0.191	0.000	0.000	0.000	0.000
61	A	461	ILE	0	-0.002	0.028	15.192	-0.471	-0.471	0.000	0.000	0.000	0.000
62	A	462	GLU	-1	-0.794	-0.871	18.733	-12.409	-12.409	0.000	0.000	0.000	0.000
63	A	463	LYS	1	0.775	0.879	21.712	12.590	12.590	0.000	0.000	0.000	0.000
64	A	464	SER	0	-0.054	-0.047	16.765	-0.202	-0.202	0.000	0.000	0.000	0.000
65	A	465	THR	0	-0.015	-0.004	16.654	-1.145	-1.145	0.000	0.000	0.000	0.000
66	A	466	PRO	0	0.002	0.004	18.068	0.902	0.902	0.000	0.000	0.000	0.000
67	A	467	ASN	0	-0.039	-0.019	20.814	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	468	THR	0	0.029	0.008	19.334	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	469	VAL	0	-0.032	-0.008	22.353	0.312	0.312	0.000	0.000	0.000	0.000
70	A	470	ALA	0	0.018	0.004	21.573	-0.450	-0.450	0.000	0.000	0.000	0.000
71	A	471	PHE	0	-0.020	-0.012	23.664	0.515	0.515	0.000	0.000	0.000	0.000
72	A	472	ASN	0	0.032	0.001	25.553	-0.344	-0.344	0.000	0.000	0.000	0.000
73	A	473	SER	0	0.068	0.020	27.418	0.117	0.117	0.000	0.000	0.000	0.000
74	A	474	PHE	0	-0.021	0.005	28.603	0.253	0.253	0.000	0.000	0.000	0.000
75	A	475	PHE	0	-0.001	0.010	29.496	0.328	0.328	0.000	0.000	0.000	0.000
76	A	476	TYR	0	0.042	-0.012	28.944	0.166	0.166	0.000	0.000	0.000	0.000
77	A	477	THR	0	-0.010	0.003	31.015	0.255	0.255	0.000	0.000	0.000	0.000
78	A	478	ASN	0	-0.038	-0.023	33.786	0.377	0.377	0.000	0.000	0.000	0.000
79	A	479	LEU	0	-0.053	-0.017	31.327	0.257	0.257	0.000	0.000	0.000	0.000
80	A	480	SER	0	-0.009	-0.005	33.925	0.250	0.250	0.000	0.000	0.000	0.000
81	A	481	GLU	-1	-0.849	-0.905	35.787	-8.328	-8.328	0.000	0.000	0.000	0.000
82	A	482	ARG	1	0.736	0.836	37.690	8.631	8.631	0.000	0.000	0.000	0.000
83	A	483	GLY	0	0.025	0.030	38.416	0.163	0.163	0.000	0.000	0.000	0.000
84	A	484	TYR	0	0.030	-0.017	35.624	0.069	0.069	0.000	0.000	0.000	0.000
85	A	485	GLN	0	0.013	-0.011	38.199	-0.048	-0.048	0.000	0.000	0.000	0.000
86	A	486	GLY	0	0.006	0.019	38.774	0.080	0.080	0.000	0.000	0.000	0.000
87	A	487	VAL	0	0.008	0.000	33.527	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	488	ARG	1	0.939	0.983	35.810	7.391	7.391	0.000	0.000	0.000	0.000
89	A	489	ARG	1	0.877	0.930	38.073	7.681	7.681	0.000	0.000	0.000	0.000
90	A	490	TRP	0	-0.015	0.006	31.519	0.002	0.002	0.000	0.000	0.000	0.000
91	A	491	MET	0	0.079	0.057	29.138	-0.188	-0.188	0.000	0.000	0.000	0.000
92	A	492	LYS	1	0.967	0.976	33.186	7.787	7.787	0.000	0.000	0.000	0.000
93	A	493	ARG	1	0.848	0.915	34.615	8.395	8.395	0.000	0.000	0.000	0.000
94	A	494	LYS	1	0.850	0.915	26.781	11.820	11.820	0.000	0.000	0.000	0.000
95	A	495	LYS	1	0.884	0.949	30.541	8.760	8.760	0.000	0.000	0.000	0.000
96	A	496	THR	0	0.072	0.048	28.580	0.151	0.151	0.000	0.000	0.000	0.000
97	A	497	GLN	0	-0.010	-0.017	31.247	0.392	0.392	0.000	0.000	0.000	0.000
98	A	498	ILE	0	0.054	0.029	29.396	-0.262	-0.262	0.000	0.000	0.000	0.000
99	A	499	ASP	-1	-0.836	-0.895	29.569	-9.751	-9.751	0.000	0.000	0.000	0.000
100	A	500	LYS	1	0.775	0.866	29.280	9.458	9.458	0.000	0.000	0.000	0.000
101	A	501	LEU	0	-0.060	-0.021	25.379	-0.240	-0.240	0.000	0.000	0.000	0.000
102	A	502	ASP	-1	-0.821	-0.901	20.689	-14.527	-14.527	0.000	0.000	0.000	0.000
103	A	503	LYS	1	0.811	0.893	16.173	18.453	18.453	0.000	0.000	0.000	0.000
104	A	504	ILE	0	-0.028	-0.010	22.208	0.422	0.422	0.000	0.000	0.000	0.000
105	A	505	PHE	0	0.005	0.015	16.915	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	506	THR	0	-0.021	-0.032	22.415	0.698	0.698	0.000	0.000	0.000	0.000
107	A	507	PRO	0	0.026	0.035	22.620	-0.140	-0.140	0.000	0.000	0.000	0.000
108	A	508	ILE	0	-0.005	-0.017	24.082	0.658	0.658	0.000	0.000	0.000	0.000
109	A	509	ASN	0	-0.008	-0.004	26.233	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	510	LEU	0	0.024	0.017	26.741	0.384	0.384	0.000	0.000	0.000	0.000
111	A	511	ASN	0	0.003	-0.005	30.171	0.078	0.078	0.000	0.000	0.000	0.000
112	A	512	GLN	0	-0.014	-0.006	32.009	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	513	SER	0	-0.090	-0.050	30.732	0.039	0.039	0.000	0.000	0.000	0.000
114	A	514	HIS	0	0.017	-0.015	22.772	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	515	TRP	0	-0.055	-0.039	23.149	0.384	0.384	0.000	0.000	0.000	0.000
116	A	516	ALA	0	0.030	0.026	22.174	-0.562	-0.562	0.000	0.000	0.000	0.000
117	A	517	LEU	0	-0.037	-0.028	17.974	0.197	0.197	0.000	0.000	0.000	0.000
118	A	518	GLY	0	0.031	0.030	21.888	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	519	ILE	0	-0.017	-0.023	17.206	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	520	ILE	0	0.011	0.016	21.536	0.201	0.201	0.000	0.000	0.000	0.000
121	A	521	ASP	-1	-0.799	-0.902	19.041	-16.379	-16.379	0.000	0.000	0.000	0.000
122	A	522	LEU	0	-0.007	-0.016	22.235	0.405	0.405	0.000	0.000	0.000	0.000
123	A	523	LYS	1	0.835	0.929	18.424	16.551	16.551	0.000	0.000	0.000	0.000
124	A	524	LYS	1	0.786	0.865	16.744	17.853	17.853	0.000	0.000	0.000	0.000
125	A	525	LYS	1	0.831	0.919	22.811	10.757	10.757	0.000	0.000	0.000	0.000
126	A	526	THR	0	0.019	0.019	21.907	0.005	0.005	0.000	0.000	0.000	0.000
127	A	527	ILE	0	-0.046	-0.024	23.644	-0.256	-0.256	0.000	0.000	0.000	0.000
128	A	528	GLY	0	0.030	0.021	21.102	0.091	0.091	0.000	0.000	0.000	0.000
129	A	529	TYR	0	-0.079	-0.065	22.164	0.366	0.366	0.000	0.000	0.000	0.000
130	A	530	VAL	0	0.007	-0.003	16.682	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	531	ASP	-1	-0.759	-0.859	19.835	-13.490	-13.490	0.000	0.000	0.000	0.000
132	A	532	SER	0	0.027	0.005	17.877	-0.383	-0.383	0.000	0.000	0.000	0.000
133	A	533	LEU	0	-0.047	-0.027	19.265	-0.257	-0.257	0.000	0.000	0.000	0.000
134	A	534	SER	0	0.008	0.001	21.964	1.008	1.008	0.000	0.000	0.000	0.000
135	A	535	ASN	0	-0.049	-0.028	22.938	-0.513	-0.513	0.000	0.000	0.000	0.000
136	A	536	GLY	0	0.050	0.032	24.224	0.184	0.184	0.000	0.000	0.000	0.000
137	A	537	PRO	0	-0.026	-0.019	25.099	0.318	0.318	0.000	0.000	0.000	0.000
138	A	538	ASN	0	0.033	0.018	27.718	0.482	0.482	0.000	0.000	0.000	0.000
139	A	539	ALA	0	0.054	0.022	30.779	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	540	MET	0	0.008	0.002	30.827	0.159	0.159	0.000	0.000	0.000	0.000
141	A	541	SER	0	-0.001	0.004	26.953	-0.147	-0.147	0.000	0.000	0.000	0.000
142	A	542	PHE	0	0.059	0.024	28.919	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	543	ALA	0	0.004	0.023	31.308	0.123	0.123	0.000	0.000	0.000	0.000
144	A	544	ILE	0	0.009	0.015	27.245	0.011	0.011	0.000	0.000	0.000	0.000
145	A	545	LEU	0	-0.003	-0.004	25.342	0.021	0.021	0.000	0.000	0.000	0.000
146	A	546	THR	0	0.005	-0.014	29.136	0.146	0.146	0.000	0.000	0.000	0.000
147	A	547	ASP	-1	-0.822	-0.899	32.153	-9.103	-9.103	0.000	0.000	0.000	0.000
148	A	548	LEU	0	-0.017	-0.014	26.134	0.148	0.148	0.000	0.000	0.000	0.000
149	A	549	GLN	0	0.025	0.003	30.165	0.101	0.101	0.000	0.000	0.000	0.000
150	A	550	LYS	1	0.881	0.940	31.681	8.961	8.961	0.000	0.000	0.000	0.000
151	A	551	TYR	0	-0.060	-0.042	30.372	0.105	0.105	0.000	0.000	0.000	0.000
152	A	552	VAL	0	0.004	0.000	28.917	0.117	0.117	0.000	0.000	0.000	0.000
153	A	553	MET	0	-0.007	0.033	32.065	0.192	0.192	0.000	0.000	0.000	0.000
154	A	554	GLU	-1	-0.880	-0.935	35.598	-7.888	-7.888	0.000	0.000	0.000	0.000
155	A	555	GLU	-1	-0.877	-0.917	32.869	-8.983	-8.983	0.000	0.000	0.000	0.000
156	A	556	SER	0	-0.067	-0.045	33.838	0.158	0.158	0.000	0.000	0.000	0.000
157	A	557	LYS	1	0.876	0.940	35.801	8.304	8.304	0.000	0.000	0.000	0.000
158	A	558	HIS	0	-0.021	-0.024	37.994	0.220	0.220	0.000	0.000	0.000	0.000
159	A	559	THR	0	-0.045	-0.020	36.405	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	560	ILE	0	-0.025	-0.014	30.273	-0.174	-0.174	0.000	0.000	0.000	0.000
161	A	561	GLY	0	0.042	0.006	31.351	0.100	0.100	0.000	0.000	0.000	0.000
162	A	562	GLU	-1	-0.921	-0.972	32.273	-8.585	-8.585	0.000	0.000	0.000	0.000
163	A	563	ASP	-1	-0.863	-0.915	32.018	-10.036	-10.036	0.000	0.000	0.000	0.000
164	A	564	PHE	0	-0.053	-0.020	26.522	-0.297	-0.297	0.000	0.000	0.000	0.000
165	A	565	ASP	-1	-0.877	-0.927	25.867	-11.788	-11.788	0.000	0.000	0.000	0.000
166	A	566	LEU	0	-0.073	-0.036	26.408	-0.350	-0.350	0.000	0.000	0.000	0.000
167	A	567	ILE	0	0.035	0.015	21.861	0.113	0.113	0.000	0.000	0.000	0.000
168	A	568	HIS	0	0.005	-0.001	22.530	-0.557	-0.557	0.000	0.000	0.000	0.000
169	A	569	LEU	0	-0.020	-0.016	17.672	-0.065	-0.065	0.000	0.000	0.000	0.000
170	A	570	ASP	-1	-0.904	-0.937	16.748	-16.591	-16.591	0.000	0.000	0.000	0.000
171	A	571	CYS	0	-0.044	-0.015	14.211	-0.797	-0.797	0.000	0.000	0.000	0.000
172	A	572	PRO	0	0.002	0.027	10.852	1.802	1.802	0.000	0.000	0.000	0.000
173	A	573	GLN	0	0.006	-0.009	13.842	1.652	1.652	0.000	0.000	0.000	0.000
174	A	574	GLN	0	0.004	0.001	16.417	-1.170	-1.170	0.000	0.000	0.000	0.000
175	A	575	PRO	0	-0.037	-0.012	17.053	0.841	0.841	0.000	0.000	0.000	0.000
176	A	576	ASN	0	-0.046	-0.045	19.670	1.069	1.069	0.000	0.000	0.000	0.000
177	A	577	GLY	0	0.082	0.041	22.771	-0.142	-0.142	0.000	0.000	0.000	0.000
178	A	578	TYR	0	-0.034	-0.022	21.027	0.788	0.788	0.000	0.000	0.000	0.000
179	A	579	ASP	-1	-0.765	-0.867	18.241	-16.847	-16.847	0.000	0.000	0.000	0.000
180	A	580	CYS	0	-0.019	0.041	19.251	-0.737	-0.737	0.000	0.000	0.000	0.000
181	A	581	GLY	0	0.075	0.020	20.055	-0.459	-0.459	0.000	0.000	0.000	0.000
182	A	582	ILE	0	-0.010	0.005	15.977	-0.343	-0.343	0.000	0.000	0.000	0.000
183	A	583	TYR	0	0.030	-0.004	14.822	-1.266	-1.266	0.000	0.000	0.000	0.000
184	A	584	VAL	0	0.003	0.027	15.818	-0.818	-0.818	0.000	0.000	0.000	0.000
185	A	585	CYS	0	-0.045	-0.007	16.802	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	586	MET	0	-0.029	-0.004	11.640	-1.330	-1.330	0.000	0.000	0.000	0.000
187	A	587	ASN	0	0.055	-0.007	12.292	-2.656	-2.656	0.000	0.000	0.000	0.000
188	A	588	THR	0	-0.019	-0.025	14.327	0.307	0.307	0.000	0.000	0.000	0.000
189	A	589	LEU	0	-0.026	-0.005	10.372	0.188	0.188	0.000	0.000	0.000	0.000
190	A	590	TYR	0	0.034	0.017	5.283	-2.519	-2.519	0.000	0.000	0.000	0.000
191	A	591	GLY	0	0.055	0.035	10.438	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	592	SER	0	-0.081	-0.059	13.684	1.067	1.067	0.000	0.000	0.000	0.000
193	A	593	ALA	0	-0.005	-0.012	10.271	0.939	0.939	0.000	0.000	0.000	0.000
194	A	594	ASP	-1	-0.865	-0.908	11.423	-20.035	-20.035	0.000	0.000	0.000	0.000
195	A	595	ALA	0	-0.009	0.004	6.985	-1.032	-1.032	0.000	0.000	0.000	0.000
196	A	596	PRO	0	0.000	-0.013	6.587	2.411	2.411	0.000	0.000	0.000	0.000
197	A	597	LEU	0	-0.012	-0.004	7.538	-3.453	-3.453	0.000	0.000	0.000	0.000
199	A	599	PHE	0	0.003	0.014	6.777	-1.729	-1.729	0.000	0.000	0.000	0.000
200	A	600	ASP	-1	-0.821	-0.921	7.927	-27.240	-27.240	0.000	0.000	0.000	0.000
201	A	601	TYR	0	0.026	-0.013	10.564	0.636	0.636	0.000	0.000	0.000	0.000
202	A	602	LYS	1	0.887	0.940	10.726	26.165	26.165	0.000	0.000	0.000	0.000
203	A	603	ASP	-1	-0.766	-0.857	7.713	-41.672	-41.672	0.000	0.000	0.000	0.000
204	A	604	ALA	0	0.028	0.004	10.577	1.551	1.551	0.000	0.000	0.000	0.000
205	A	605	ILE	0	-0.057	-0.032	14.194	1.425	1.425	0.000	0.000	0.000	0.000
206	A	606	ARG	1	0.915	0.967	8.568	31.894	31.894	0.000	0.000	0.000	0.000
207	A	607	MET	0	-0.017	0.008	13.141	0.602	0.602	0.000	0.000	0.000	0.000
208	A	608	ARG	1	0.744	0.863	14.415	16.489	16.489	0.000	0.000	0.000	0.000
209	A	609	ARG	1	0.825	0.887	16.364	16.112	16.112	0.000	0.000	0.000	0.000
210	A	610	PHE	0	0.045	0.013	12.586	0.612	0.612	0.000	0.000	0.000	0.000
211	A	611	ILE	0	0.034	0.004	15.691	0.717	0.717	0.000	0.000	0.000	0.000
212	A	612	ALA	0	0.016	0.008	18.227	0.819	0.819	0.000	0.000	0.000	0.000
213	A	613	HIS	0	0.060	0.011	16.875	1.072	1.072	0.000	0.000	0.000	0.000
214	A	614	LEU	0	-0.032	0.008	15.688	0.669	0.669	0.000	0.000	0.000	0.000
215	A	615	ILE	0	-0.041	-0.012	19.675	0.656	0.656	0.000	0.000	0.000	0.000
216	A	616	LEU	0	-0.038	-0.021	23.030	0.553	0.553	0.000	0.000	0.000	0.000
217	A	617	THR	0	-0.079	-0.050	20.787	0.250	0.250	0.000	0.000	0.000	0.000
218	A	618	ASP	-1	-0.811	-0.879	23.263	-11.249	-11.249	0.000	0.000	0.000	0.000
219	A	619	ALA	0	0.006	0.005	19.801	0.151	0.151	0.000	0.000	0.000	0.000
220	A	620	LEU	0	-0.005	0.006	21.717	-0.338	-0.338	0.000	0.000	0.000	0.000
221	A	621	LYS	0	0.071	0.066	23.574	1.000	1.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:401:GLY)