FMO DATABASE

FMODB ID: QVJ7Y

Calculation Name: 2V4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name: 2-amino-6-(cystein-s-yl)-5-oxo-hexanoic acid

Ligand 3-letter code: CYD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2V4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NRF8

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3781898.075332
FMO2-HF: Nuclear repulsion	3675397.284732
FMO2-HF: Total energy	-106500.7906
FMO2-MP2: Total energy	-106808.568252

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:296:MET)

Summations of interaction energy for fragment #1(A:296:MET)

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.
-4.594	2.391	4.519	-3.447	-8.058	-0.012

Interaction energy analysis for fragmet #1(A:296:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.006

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	298	ILE	0	-0.014	-0.016	3.092	-1.804	1.161	0.164	-1.554	-1.575	0.001
4	A	299	CYS	0	0.020	0.030	5.679	0.404	0.404	0.000	0.000	0.000	0.000
5	A	300	SER	0	-0.020	-0.004	8.210	0.008	0.008	0.000	0.000	0.000	0.000
6	A	301	ILE	0	0.019	0.022	11.559	0.094	0.094	0.000	0.000	0.000	0.000
7	A	302	ALA	0	0.021	0.018	14.021	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	303	LEU	0	-0.042	-0.014	17.149	0.041	0.041	0.000	0.000	0.000	0.000
9	A	304	VAL	0	0.021	0.003	18.828	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	305	GLY	0	0.014	-0.006	22.577	0.023	0.023	0.000	0.000	0.000	0.000
11	A	306	LYS	1	0.906	0.969	24.165	0.084	0.084	0.000	0.000	0.000	0.000
12	A	307	TYR	0	-0.002	-0.017	22.640	0.002	0.002	0.000	0.000	0.000	0.000
13	A	308	THR	0	0.083	0.041	21.464	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	309	LYS	1	0.936	0.956	18.766	0.146	0.146	0.000	0.000	0.000	0.000
15	A	310	LEU	0	0.009	0.018	14.664	0.019	0.019	0.000	0.000	0.000	0.000
16	A	311	ARG	1	0.926	0.964	18.219	0.129	0.129	0.000	0.000	0.000	0.000
17	A	312	ASP	-1	-0.815	-0.916	20.354	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	313	CYS	0	-0.064	-0.024	22.067	0.009	0.009	0.000	0.000	0.000	0.000
19	A	314	TYR	0	0.017	0.002	18.709	0.000	0.000	0.000	0.000	0.000	0.000
20	A	315	ALA	0	0.038	0.033	17.396	0.001	0.001	0.000	0.000	0.000	0.000
21	A	316	SER	0	0.016	-0.005	16.593	0.013	0.013	0.000	0.000	0.000	0.000
22	A	317	VAL	0	0.038	0.023	16.796	0.023	0.023	0.000	0.000	0.000	0.000
23	A	318	PHE	0	-0.011	-0.006	9.663	0.020	0.020	0.000	0.000	0.000	0.000
24	A	319	LYS	1	0.974	0.975	12.326	-0.108	-0.108	0.000	0.000	0.000	0.000
25	A	320	ALA	0	0.025	0.031	12.557	0.066	0.066	0.000	0.000	0.000	0.000
26	A	321	LEU	0	-0.009	-0.005	11.624	0.054	0.054	0.000	0.000	0.000	0.000
27	A	322	GLU	-1	-0.935	-0.969	7.145	0.252	0.252	0.000	0.000	0.000	0.000
28	A	323	HIS	0	0.038	0.031	8.148	0.213	0.213	0.000	0.000	0.000	0.000
29	A	324	SER	0	0.020	0.006	10.191	0.157	0.157	0.000	0.000	0.000	0.000
30	A	325	ALA	0	-0.019	-0.017	6.177	0.064	0.064	0.000	0.000	0.000	0.000
31	A	326	LEU	0	0.002	-0.007	4.061	0.388	0.686	0.001	-0.039	-0.261	0.000
32	A	327	ALA	0	-0.014	0.010	6.291	0.393	0.474	-0.001	-0.001	-0.078	0.000
33	A	328	ILE	0	-0.015	0.004	7.281	-0.118	-0.118	0.000	0.000	0.000	0.000
34	A	329	ASN	0	-0.058	-0.018	3.647	-0.559	0.050	0.059	-0.118	-0.550	0.000
35	A	330	HIS	0	-0.023	-0.033	2.533	-4.352	-2.080	0.889	-1.193	-1.969	-0.011
36	A	331	LYS	1	0.981	0.993	1.941	1.026	1.897	3.333	-0.856	-3.348	-0.002
37	A	332	LEU	0	0.025	0.012	3.334	-0.178	-0.289	0.074	0.314	-0.277	0.000
38	A	333	ASN	0	-0.100	-0.070	6.974	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	334	LEU	0	0.002	0.010	9.342	0.069	0.069	0.000	0.000	0.000	0.000
40	A	335	MET	0	-0.024	-0.005	12.577	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	336	TYR	0	0.015	0.013	14.783	0.058	0.058	0.000	0.000	0.000	0.000
42	A	337	ILE	0	0.018	-0.009	18.697	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	338	ASP	-1	-0.806	-0.878	21.982	-0.119	-0.119	0.000	0.000	0.000	0.000
44	A	339	SER	0	-0.020	-0.041	25.376	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	340	ILE	0	0.045	0.011	27.242	0.003	0.003	0.000	0.000	0.000	0.000
46	A	341	ASP	-1	-0.874	-0.917	26.718	-0.177	-0.177	0.000	0.000	0.000	0.000
47	A	342	LEU	0	-0.051	-0.030	24.774	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	343	GLU	-1	-0.832	-0.912	28.820	-0.101	-0.101	0.000	0.000	0.000	0.000
49	A	344	LYS	1	0.917	0.943	32.568	0.117	0.117	0.000	0.000	0.000	0.000
50	A	345	ILE	0	0.031	0.018	35.479	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	346	THR	0	0.002	-0.009	30.853	0.005	0.005	0.000	0.000	0.000	0.000
52	A	347	GLU	-1	-0.953	-0.965	33.683	-0.147	-0.147	0.000	0.000	0.000	0.000
53	A	348	THR	0	-0.055	-0.028	34.490	0.001	0.001	0.000	0.000	0.000	0.000
54	A	349	GLU	-1	-0.958	-0.985	36.689	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	350	ASP	-1	-0.940	-0.977	32.259	-0.161	-0.161	0.000	0.000	0.000	0.000
56	A	351	PRO	0	0.073	0.026	32.056	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	352	VAL	0	-0.015	0.005	28.559	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	353	LYS	1	1.018	1.013	27.539	0.150	0.150	0.000	0.000	0.000	0.000
59	A	354	PHE	0	-0.009	0.012	27.072	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	355	HIS	0	-0.035	-0.039	27.632	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	356	GLU	-1	-0.923	-0.958	23.766	-0.291	-0.291	0.000	0.000	0.000	0.000
62	A	357	ALA	0	-0.051	-0.027	22.784	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	358	TRP	0	0.028	-0.003	22.996	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	359	GLN	0	0.008	0.028	20.344	0.007	0.007	0.000	0.000	0.000	0.000
65	A	360	LYS	1	0.851	0.916	18.407	0.300	0.300	0.000	0.000	0.000	0.000
66	A	361	LEU	0	-0.025	-0.016	18.667	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	362	CYS	0	-0.063	-0.033	20.382	0.009	0.009	0.000	0.000	0.000	0.000
68	A	363	LYS	1	0.902	0.966	13.719	0.744	0.744	0.000	0.000	0.000	0.000
69	A	364	ALA	0	-0.085	-0.030	15.459	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	365	ASP	-1	-0.780	-0.888	11.500	-0.762	-0.762	0.000	0.000	0.000	0.000
71	A	366	GLY	0	-0.010	-0.023	14.548	0.071	0.071	0.000	0.000	0.000	0.000
72	A	367	ILE	0	-0.041	-0.023	16.109	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	368	LEU	0	0.011	0.004	17.177	0.030	0.030	0.000	0.000	0.000	0.000
74	A	369	VAL	0	0.001	0.004	19.917	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	370	PRO	0	-0.005	-0.006	20.850	0.018	0.018	0.000	0.000	0.000	0.000
76	A	371	GLY	0	0.039	0.024	23.090	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	372	GLY	0	-0.051	-0.033	25.820	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	373	PHE	0	-0.059	-0.040	26.018	0.006	0.006	0.000	0.000	0.000	0.000
79	A	374	GLY	0	0.003	0.003	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	375	ILE	0	0.088	0.046	33.785	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	376	ARG	1	0.803	0.887	28.804	0.106	0.106	0.000	0.000	0.000	0.000
82	A	377	GLY	0	0.047	0.028	30.861	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	378	THR	0	-0.003	0.009	30.619	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	379	LEU	0	0.016	0.010	32.076	0.000	0.000	0.000	0.000	0.000	0.000
85	A	380	GLY	0	0.078	0.034	29.868	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	381	LYS	1	0.898	0.945	26.911	0.079	0.079	0.000	0.000	0.000	0.000
87	A	382	LEU	0	0.004	0.010	28.270	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	383	GLN	0	0.026	0.011	29.941	0.002	0.002	0.000	0.000	0.000	0.000
89	A	384	ALA	0	0.010	0.008	24.526	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	385	ILE	0	-0.009	-0.010	25.429	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	386	SER	0	-0.047	-0.063	27.091	0.002	0.002	0.000	0.000	0.000	0.000
92	A	387	TRP	0	0.004	0.008	22.258	0.012	0.012	0.000	0.000	0.000	0.000
93	A	388	ALA	0	0.021	0.008	22.684	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	389	ARG	1	0.906	0.968	24.011	0.089	0.089	0.000	0.000	0.000	0.000
95	A	390	THR	0	-0.090	-0.064	26.888	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	391	LYS	1	0.922	0.959	23.866	0.182	0.182	0.000	0.000	0.000	0.000
97	A	392	LYS	1	0.887	0.950	23.186	0.086	0.086	0.000	0.000	0.000	0.000
98	A	393	ILE	0	0.019	0.027	18.186	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	394	PRO	0	-0.023	-0.010	16.420	0.028	0.028	0.000	0.000	0.000	0.000
100	A	395	PHE	0	0.013	-0.001	19.059	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	396	LEU	0	-0.001	0.006	18.801	0.022	0.022	0.000	0.000	0.000	0.000
102	A	397	GLY	0	-0.001	-0.002	21.782	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	398	VAL	0	-0.005	-0.002	21.931	0.014	0.014	0.000	0.000	0.000	0.000
104	A	399	CYD	0	0.022	0.004	25.049	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	400	LEU	0	0.047	0.013	28.613	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	401	GLY	0	0.009	0.000	26.419	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	402	MET	0	-0.058	0.017	27.504	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	403	GLN	0	-0.022	-0.038	29.105	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	404	LEU	0	-0.013	-0.010	29.478	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	405	ALA	0	0.012	0.009	28.430	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	406	VAL	0	-0.017	-0.003	30.497	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	407	ILE	0	-0.012	-0.005	33.747	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	408	GLU	-1	-0.785	-0.854	31.113	-0.087	-0.087	0.000	0.000	0.000	0.000
114	A	409	PHE	0	0.068	0.023	32.428	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	410	ALA	0	0.035	0.017	34.323	0.001	0.001	0.000	0.000	0.000	0.000
116	A	411	ARG	1	0.845	0.930	37.163	0.060	0.060	0.000	0.000	0.000	0.000
117	A	412	ASN	0	-0.095	-0.074	34.109	0.003	0.003	0.000	0.000	0.000	0.000
118	A	413	CYS	0	-0.090	-0.035	33.681	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	414	LEU	0	0.012	0.031	37.211	0.002	0.002	0.000	0.000	0.000	0.000
120	A	415	ASN	0	-0.058	-0.026	40.232	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	416	LEU	0	0.047	0.027	41.399	0.002	0.002	0.000	0.000	0.000	0.000
122	A	417	LYS	1	0.899	0.930	40.184	0.061	0.061	0.000	0.000	0.000	0.000
123	A	418	ASP	-1	-0.816	-0.917	42.019	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	419	ALA	0	-0.049	-0.002	40.098	0.002	0.002	0.000	0.000	0.000	0.000
125	A	420	ASP	-1	-0.814	-0.920	39.338	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	421	SER	0	-0.011	-0.016	37.518	0.005	0.005	0.000	0.000	0.000	0.000
127	A	422	THR	0	-0.002	-0.015	39.623	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	423	GLU	-1	-0.885	-0.923	36.210	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	424	PHE	0	-0.024	-0.032	35.808	0.000	0.000	0.000	0.000	0.000	0.000
130	A	425	ARG	1	0.859	0.936	41.110	0.041	0.041	0.000	0.000	0.000	0.000
131	A	426	PRO	0	0.052	0.026	44.045	0.000	0.000	0.000	0.000	0.000	0.000
132	A	427	ASN	0	-0.031	-0.006	46.300	0.002	0.002	0.000	0.000	0.000	0.000
133	A	428	ALA	0	-0.024	-0.007	44.592	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	429	PRO	0	0.003	0.007	46.562	0.002	0.002	0.000	0.000	0.000	0.000
135	A	430	VAL	0	0.019	0.019	43.560	0.002	0.002	0.000	0.000	0.000	0.000
136	A	431	PRO	0	0.031	0.025	43.657	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	432	LEU	0	0.033	0.015	38.114	0.003	0.003	0.000	0.000	0.000	0.000
138	A	433	VAL	0	-0.028	0.003	36.222	0.003	0.003	0.000	0.000	0.000	0.000
139	A	434	ILE	0	-0.022	-0.023	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	435	ASP	-1	-0.823	-0.900	40.458	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	436	MET	0	-0.002	0.007	40.782	0.002	0.002	0.000	0.000	0.000	0.000
142	A	437	PRO	0	-0.013	-0.012	41.117	0.003	0.003	0.000	0.000	0.000	0.000
143	A	438	GLU	-1	-0.755	-0.882	38.783	0.026	0.026	0.000	0.000	0.000	0.000
144	A	439	HIS	0	0.013	-0.008	42.814	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	440	ASN	0	-0.007	0.007	41.192	0.001	0.001	0.000	0.000	0.000	0.000
146	A	441	PRO	0	0.044	0.000	45.639	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	442	GLY	0	-0.015	0.000	47.029	0.001	0.001	0.000	0.000	0.000	0.000
148	A	443	ASN	0	-0.019	0.004	43.686	0.001	0.001	0.000	0.000	0.000	0.000
149	A	444	LEU	0	0.007	0.003	48.056	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	445	GLY	0	-0.001	0.002	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	446	GLY	0	0.027	0.018	45.835	0.002	0.002	0.000	0.000	0.000	0.000
152	A	447	THR	0	-0.055	-0.028	41.425	0.001	0.001	0.000	0.000	0.000	0.000
153	A	448	MET	0	-0.073	-0.035	35.383	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	449	ARG	1	0.879	0.946	34.876	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	450	LEU	0	-0.045	-0.038	33.647	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	451	GLY	0	0.014	0.011	32.447	0.002	0.002	0.000	0.000	0.000	0.000
157	A	452	ILE	0	-0.012	-0.011	29.709	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	453	ARG	1	0.842	0.938	31.876	-0.040	-0.040	0.000	0.000	0.000	0.000
159	A	454	ARG	1	0.941	0.983	32.099	-0.064	-0.064	0.000	0.000	0.000	0.000
160	A	455	THR	0	-0.050	-0.041	30.923	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	456	VAL	0	-0.005	-0.018	32.658	0.009	0.009	0.000	0.000	0.000	0.000
162	A	457	PHE	0	-0.015	-0.015	27.601	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	458	LYS	1	0.857	0.938	33.626	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	459	THR	0	0.012	-0.002	32.337	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	460	GLU	-1	-0.829	-0.917	32.619	0.056	0.056	0.000	0.000	0.000	0.000
166	A	461	ASN	0	-0.076	-0.026	30.611	0.010	0.010	0.000	0.000	0.000	0.000
167	A	462	SER	0	-0.015	-0.003	27.862	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	463	ILE	0	-0.008	-0.022	21.556	0.014	0.014	0.000	0.000	0.000	0.000
169	A	464	LEU	0	0.022	0.001	22.478	0.021	0.021	0.000	0.000	0.000	0.000
170	A	465	ARG	1	0.894	0.967	24.654	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	466	LYS	1	1.002	1.009	23.839	-0.061	-0.061	0.000	0.000	0.000	0.000
172	A	467	LEU	0	-0.039	-0.009	18.634	0.022	0.022	0.000	0.000	0.000	0.000
173	A	468	TYR	0	-0.090	-0.064	21.568	0.026	0.026	0.000	0.000	0.000	0.000
174	A	469	GLY	0	-0.021	-0.011	24.049	0.004	0.004	0.000	0.000	0.000	0.000
175	A	470	ASP	-1	-0.965	-0.979	25.139	0.109	0.109	0.000	0.000	0.000	0.000
176	A	471	VAL	0	-0.031	-0.002	27.929	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	472	PRO	0	0.006	-0.008	30.374	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	473	PHE	0	-0.027	-0.027	32.073	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	474	ILE	0	0.000	0.014	26.768	0.011	0.011	0.000	0.000	0.000	0.000
180	A	475	GLU	-1	-0.905	-0.962	28.888	0.074	0.074	0.000	0.000	0.000	0.000
181	A	476	GLU	-1	-0.790	-0.869	24.267	0.123	0.123	0.000	0.000	0.000	0.000
182	A	477	ARG	1	0.901	0.952	25.374	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	478	HIS	0	0.045	0.035	28.269	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	479	ARG	1	0.955	0.955	30.302	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	480	HIS	1	0.801	0.909	31.777	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	481	ARG	1	0.899	0.926	34.062	0.009	0.009	0.000	0.000	0.000	0.000
187	A	482	PHE	0	0.018	0.047	36.354	0.000	0.000	0.000	0.000	0.000	0.000
188	A	483	GLU	-1	-0.820	-0.924	35.923	0.007	0.007	0.000	0.000	0.000	0.000
189	A	484	VAL	0	0.002	-0.003	35.790	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	485	ASN	0	-0.009	-0.022	38.472	0.006	0.006	0.000	0.000	0.000	0.000
191	A	486	PRO	0	0.090	0.023	42.301	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	487	ASN	0	-0.033	-0.006	43.798	0.002	0.002	0.000	0.000	0.000	0.000
193	A	488	LEU	0	-0.048	-0.035	42.553	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	489	ILE	0	0.014	0.018	39.852	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	490	LYS	1	0.905	0.950	41.390	0.008	0.008	0.000	0.000	0.000	0.000
196	A	491	GLN	0	-0.024	-0.019	42.132	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	492	PHE	0	-0.012	-0.012	36.465	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	493	GLU	-1	-0.881	-0.931	38.642	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	494	GLN	0	-0.052	-0.008	40.238	0.000	0.000	0.000	0.000	0.000	0.000
200	A	495	ASN	0	-0.027	-0.017	37.035	0.000	0.000	0.000	0.000	0.000	0.000
201	A	496	ASP	-1	-0.790	-0.891	32.193	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	497	LEU	0	-0.085	-0.024	30.589	0.001	0.001	0.000	0.000	0.000	0.000
203	A	498	SER	0	0.024	0.015	32.008	0.005	0.005	0.000	0.000	0.000	0.000
204	A	499	PHE	0	0.045	0.004	32.346	0.001	0.001	0.000	0.000	0.000	0.000
205	A	500	VAL	0	0.013	0.003	29.293	0.003	0.003	0.000	0.000	0.000	0.000
206	A	501	GLY	0	0.009	0.003	32.258	0.008	0.008	0.000	0.000	0.000	0.000
207	A	502	GLN	0	0.012	0.006	33.199	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	503	ASP	-1	-0.782	-0.890	35.648	0.029	0.029	0.000	0.000	0.000	0.000
209	A	504	VAL	0	-0.063	-0.059	37.043	0.001	0.001	0.000	0.000	0.000	0.000
210	A	505	ASP	-1	-0.893	-0.933	39.468	0.026	0.026	0.000	0.000	0.000	0.000
211	A	506	GLY	0	-0.074	-0.021	40.538	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	507	ASP	-1	-0.896	-0.934	41.466	0.010	0.010	0.000	0.000	0.000	0.000
213	A	508	ARG	1	0.802	0.901	37.131	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	509	MET	0	-0.024	-0.004	35.603	0.005	0.005	0.000	0.000	0.000	0.000
215	A	510	GLU	-1	-0.813	-0.904	31.875	0.030	0.030	0.000	0.000	0.000	0.000
216	A	511	ILE	0	-0.002	0.003	27.740	0.001	0.001	0.000	0.000	0.000	0.000
217	A	512	ILE	0	-0.039	-0.013	28.756	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	513	GLU	-1	-0.748	-0.898	26.557	0.035	0.035	0.000	0.000	0.000	0.000
219	A	514	LEU	0	-0.042	-0.005	27.384	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	515	ALA	0	0.037	0.027	27.422	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	516	ASN	0	-0.048	-0.054	28.647	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	517	HIS	0	-0.051	-0.018	21.822	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	518	PRO	0	-0.004	0.008	19.969	0.014	0.014	0.000	0.000	0.000	0.000
224	A	519	TYR	0	-0.027	-0.033	19.401	0.028	0.028	0.000	0.000	0.000	0.000
225	A	520	PHE	0	0.038	0.027	21.393	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	521	VAL	0	0.025	0.011	22.766	0.011	0.011	0.000	0.000	0.000	0.000
227	A	522	GLY	0	0.033	0.001	24.571	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	523	VAL	0	-0.013	-0.004	24.509	0.010	0.010	0.000	0.000	0.000	0.000
229	A	524	GLN	0	0.023	-0.006	27.425	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	525	PHE	0	-0.003	0.003	24.875	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	526	HIS	0	-0.016	-0.021	24.197	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	527	PRO	0	0.013	0.016	20.935	0.010	0.010	0.000	0.000	0.000	0.000
233	A	528	GLU	-1	-0.810	-0.912	18.911	0.055	0.055	0.000	0.000	0.000	0.000
234	A	529	PHE	0	-0.103	-0.058	19.650	0.017	0.017	0.000	0.000	0.000	0.000
235	A	530	SER	0	-0.060	-0.053	21.681	0.007	0.007	0.000	0.000	0.000	0.000
236	A	531	SER	0	-0.033	-0.017	15.356	0.023	0.023	0.000	0.000	0.000	0.000
237	A	532	ARG	1	0.938	0.952	16.404	-0.284	-0.284	0.000	0.000	0.000	0.000
238	A	533	PRO	0	0.005	-0.001	12.521	0.018	0.018	0.000	0.000	0.000	0.000
239	A	534	MET	0	0.019	0.008	13.164	0.080	0.080	0.000	0.000	0.000	0.000
240	A	535	LYS	1	0.882	0.956	15.524	-0.258	-0.258	0.000	0.000	0.000	0.000
241	A	536	PRO	0	0.024	0.030	13.201	-0.048	-0.048	0.000	0.000	0.000	0.000
242	A	537	SER	0	0.058	0.013	15.559	-0.029	-0.029	0.000	0.000	0.000	0.000
243	A	538	PRO	0	0.037	0.025	17.558	0.000	0.000	0.000	0.000	0.000	0.000
244	A	539	PRO	0	0.038	0.024	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	540	TYR	0	0.003	-0.017	15.032	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	541	LEU	0	0.023	0.013	12.942	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	542	GLY	0	0.023	-0.004	14.436	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	543	LEU	0	-0.012	0.009	15.325	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	544	LEU	0	0.001	0.001	9.386	-0.050	-0.050	0.000	0.000	0.000	0.000
250	A	545	LEU	0	-0.004	0.013	11.351	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	546	ALA	0	-0.044	-0.019	13.050	-0.055	-0.055	0.000	0.000	0.000	0.000
252	A	547	ALA	0	-0.008	-0.012	12.451	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	548	THR	0	-0.053	-0.031	8.338	-0.063	-0.063	0.000	0.000	0.000	0.000
254	A	549	GLY	0	-0.002	0.019	10.986	-0.047	-0.047	0.000	0.000	0.000	0.000
255	A	550	ASN	0	-0.037	-0.035	9.601	0.060	0.060	0.000	0.000	0.000	0.000
256	A	551	LEU	0	0.013	0.011	13.501	0.069	0.069	0.000	0.000	0.000	0.000
257	A	552	ASN	0	0.043	-0.001	16.439	0.040	0.040	0.000	0.000	0.000	0.000
258	A	553	ALA	0	0.045	0.027	15.166	0.015	0.015	0.000	0.000	0.000	0.000
259	A	554	TYR	0	0.003	0.005	14.996	0.048	0.048	0.000	0.000	0.000	0.000
260	A	555	LEU	0	-0.002	-0.014	16.827	0.013	0.013	0.000	0.000	0.000	0.000
261	A	556	GLN	0	-0.017	-0.009	20.275	0.006	0.006	0.000	0.000	0.000	0.000
262	A	557	GLN	0	-0.033	-0.010	14.715	0.060	0.060	0.000	0.000	0.000	0.000
263	A	558	GLY	0	0.026	0.022	19.816	0.022	0.022	0.000	0.000	0.000	0.000
264	A	559	CYS	0	-0.051	-0.022	19.274	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	560	LYS	1	0.939	0.963	15.000	-0.475	-0.475	0.000	0.000	0.000	0.000
266	A	561	LEU	0	-0.017	-0.005	12.607	0.004	0.004	0.000	0.000	0.000	0.000
267	A	562	SER	0	0.004	0.014	17.236	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:296:MET)