FMO DATABASE

FMODB ID: 4J8RN

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

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:

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3795428.606269
FMO2-HF: Nuclear repulsion	3688926.373305
FMO2-HF: Total energy	-106502.232964
FMO2-MP2: Total energy	-106810.181243

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(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.
-4.442	1.511	6.255	-2.296	-9.911	-0.016

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 : 0.014 / q_NPA : 0.016

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	-0.020	-0.014	2.975	-1.979	1.155	0.279	-1.704	-1.709	0.000
4	A	299	CYS	0	0.004	0.019	5.701	0.425	0.425	0.000	0.000	0.000	0.000
5	A	300	SER	0	-0.066	-0.054	8.269	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	301	ILE	0	0.024	0.017	11.459	0.072	0.072	0.000	0.000	0.000	0.000
7	A	302	ALA	0	0.019	0.013	13.596	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	303	LEU	0	-0.048	-0.025	16.873	0.047	0.047	0.000	0.000	0.000	0.000
9	A	304	VAL	0	0.029	0.016	18.718	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	305	GLY	0	0.035	0.004	22.491	0.023	0.023	0.000	0.000	0.000	0.000
11	A	306	LYS	1	0.884	0.948	24.112	0.054	0.054	0.000	0.000	0.000	0.000
12	A	307	TYR	0	0.048	0.004	22.940	0.003	0.003	0.000	0.000	0.000	0.000
13	A	308	THR	0	0.074	0.040	21.962	0.000	0.000	0.000	0.000	0.000	0.000
14	A	309	LYS	1	0.934	0.960	18.947	0.155	0.155	0.000	0.000	0.000	0.000
15	A	310	LEU	0	0.026	0.020	15.193	0.025	0.025	0.000	0.000	0.000	0.000
16	A	311	ARG	1	0.893	0.951	18.504	0.102	0.102	0.000	0.000	0.000	0.000
17	A	312	ASP	-1	-0.796	-0.903	20.149	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	313	CYS	0	-0.067	-0.031	21.464	0.010	0.010	0.000	0.000	0.000	0.000
19	A	314	TYR	0	0.025	0.009	18.662	0.000	0.000	0.000	0.000	0.000	0.000
20	A	315	ALA	0	0.034	0.029	16.901	0.002	0.002	0.000	0.000	0.000	0.000
21	A	316	SER	0	-0.013	-0.015	15.935	0.013	0.013	0.000	0.000	0.000	0.000
22	A	317	VAL	0	0.039	0.023	16.176	0.029	0.029	0.000	0.000	0.000	0.000
23	A	318	PHE	0	-0.013	-0.002	9.549	0.028	0.028	0.000	0.000	0.000	0.000
24	A	319	LYS	1	0.988	0.990	11.678	-0.098	-0.098	0.000	0.000	0.000	0.000
25	A	320	ALA	0	0.034	0.032	11.697	0.075	0.075	0.000	0.000	0.000	0.000
26	A	321	LEU	0	-0.013	0.005	11.153	0.084	0.084	0.000	0.000	0.000	0.000
27	A	322	GLU	-1	-0.922	-0.967	7.043	0.195	0.195	0.000	0.000	0.000	0.000
28	A	323	HIS	0	0.016	0.007	7.075	0.217	0.217	0.000	0.000	0.000	0.000
29	A	324	SER	0	0.020	-0.004	8.813	0.229	0.229	0.000	0.000	0.000	0.000
30	A	325	ALA	0	-0.006	-0.003	5.671	0.158	0.158	0.000	0.000	0.000	0.000
31	A	326	LEU	0	-0.011	-0.006	2.626	0.423	1.168	0.203	-0.168	-0.779	-0.002
32	A	327	ALA	0	0.004	0.010	4.973	0.933	1.079	-0.001	-0.006	-0.139	0.000
33	A	328	ILE	0	-0.029	0.002	6.917	-0.119	-0.119	0.000	0.000	0.000	0.000
34	A	329	ASN	0	-0.043	-0.019	3.173	-0.406	-0.079	1.071	-0.130	-1.268	0.002
35	A	330	HIS	0	0.030	0.006	2.396	-2.945	-2.724	3.406	-0.693	-2.934	-0.010
36	A	331	LYS	1	0.922	0.961	2.614	-0.743	0.686	1.240	0.133	-2.802	-0.006
37	A	332	LEU	0	0.058	0.029	3.266	-0.016	-0.065	0.057	0.272	-0.280	0.000
38	A	333	ASN	0	-0.078	-0.044	6.780	-0.417	-0.417	0.000	0.000	0.000	0.000
39	A	334	LEU	0	0.026	0.017	9.496	0.061	0.061	0.000	0.000	0.000	0.000
40	A	335	MET	0	-0.041	-0.005	12.493	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	336	TYR	0	0.027	0.016	14.992	0.062	0.062	0.000	0.000	0.000	0.000
42	A	337	ILE	0	0.015	0.004	18.420	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	338	ASP	-1	-0.813	-0.847	21.860	-0.095	-0.095	0.000	0.000	0.000	0.000
44	A	339	SER	0	-0.008	-0.039	25.267	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	340	ILE	0	0.057	0.019	27.083	0.004	0.004	0.000	0.000	0.000	0.000
46	A	341	ASP	-1	-0.824	-0.879	26.541	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	342	LEU	0	-0.012	-0.006	24.715	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	343	GLU	-1	-0.814	-0.892	28.695	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	344	LYS	1	0.822	0.861	32.488	0.101	0.101	0.000	0.000	0.000	0.000
50	A	345	ILE	0	0.025	0.032	35.461	0.000	0.000	0.000	0.000	0.000	0.000
51	A	346	THR	0	0.015	-0.008	30.805	0.001	0.001	0.000	0.000	0.000	0.000
52	A	347	GLU	-1	-0.847	-0.892	33.752	-0.122	-0.122	0.000	0.000	0.000	0.000
53	A	348	THR	0	-0.047	-0.027	34.518	0.000	0.000	0.000	0.000	0.000	0.000
54	A	349	GLU	-1	-0.974	-0.983	36.633	-0.087	-0.087	0.000	0.000	0.000	0.000
55	A	350	ASP	-1	-0.872	-0.944	31.993	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	351	PRO	0	0.059	0.018	32.089	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	352	VAL	0	-0.011	0.014	28.471	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	353	LYS	1	0.876	0.920	27.348	0.148	0.148	0.000	0.000	0.000	0.000
59	A	354	PHE	0	-0.011	0.006	27.075	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	355	HIS	0	-0.034	-0.033	27.545	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	356	GLU	-1	-0.933	-0.959	23.626	-0.287	-0.287	0.000	0.000	0.000	0.000
62	A	357	ALA	0	-0.064	-0.032	22.698	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	358	TRP	0	0.014	-0.010	23.050	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	359	GLN	0	-0.003	0.018	20.657	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	360	LYS	1	0.853	0.914	18.492	0.280	0.280	0.000	0.000	0.000	0.000
66	A	361	LEU	0	-0.009	-0.011	18.673	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	362	CYS	0	-0.062	-0.039	20.555	0.019	0.019	0.000	0.000	0.000	0.000
68	A	363	LYS	1	0.849	0.938	12.521	0.779	0.779	0.000	0.000	0.000	0.000
69	A	364	ALA	0	-0.032	-0.024	15.482	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	365	ASP	-1	-0.777	-0.860	11.403	-0.637	-0.637	0.000	0.000	0.000	0.000
71	A	366	GLY	0	-0.001	-0.013	14.174	0.081	0.081	0.000	0.000	0.000	0.000
72	A	367	ILE	0	-0.044	-0.015	15.914	-0.045	-0.045	0.000	0.000	0.000	0.000
73	A	368	LEU	0	-0.003	-0.001	16.663	0.037	0.037	0.000	0.000	0.000	0.000
74	A	369	VAL	0	0.003	0.009	19.612	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	370	PRO	0	0.008	0.001	20.779	0.019	0.019	0.000	0.000	0.000	0.000
76	A	371	GLY	0	0.065	0.041	22.649	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	372	GLY	0	-0.050	-0.039	25.174	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	373	PHE	0	-0.058	-0.037	25.587	0.004	0.004	0.000	0.000	0.000	0.000
79	A	374	GLY	0	0.044	0.023	30.620	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	375	ILE	0	0.045	0.023	32.808	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	376	ARG	1	0.811	0.885	28.795	0.088	0.088	0.000	0.000	0.000	0.000
82	A	377	GLY	0	0.080	0.036	30.897	0.000	0.000	0.000	0.000	0.000	0.000
83	A	378	THR	0	0.021	-0.010	30.427	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	379	LEU	0	0.016	0.028	31.938	0.004	0.004	0.000	0.000	0.000	0.000
85	A	380	GLY	0	0.060	0.024	29.638	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	381	LYS	1	0.795	0.895	27.143	0.047	0.047	0.000	0.000	0.000	0.000
87	A	382	LEU	0	0.004	0.009	27.887	0.000	0.000	0.000	0.000	0.000	0.000
88	A	383	GLN	0	0.019	-0.001	29.702	0.005	0.005	0.000	0.000	0.000	0.000
89	A	384	ALA	0	0.020	0.007	24.240	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	385	ILE	0	-0.021	0.003	25.197	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	386	SER	0	-0.026	-0.040	27.046	0.002	0.002	0.000	0.000	0.000	0.000
92	A	387	TRP	0	-0.002	0.010	21.855	0.011	0.011	0.000	0.000	0.000	0.000
93	A	388	ALA	0	0.020	0.006	22.699	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	389	ARG	1	0.843	0.918	23.960	0.049	0.049	0.000	0.000	0.000	0.000
95	A	390	THR	0	-0.090	-0.067	26.917	0.001	0.001	0.000	0.000	0.000	0.000
96	A	391	LYS	1	0.915	0.953	23.737	0.134	0.134	0.000	0.000	0.000	0.000
97	A	392	LYS	1	0.872	0.936	23.071	0.026	0.026	0.000	0.000	0.000	0.000
98	A	393	ILE	0	0.036	0.032	17.999	0.012	0.012	0.000	0.000	0.000	0.000
99	A	394	PRO	0	-0.033	-0.011	16.057	0.019	0.019	0.000	0.000	0.000	0.000
100	A	395	PHE	0	0.010	-0.006	18.814	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	396	LEU	0	-0.008	-0.001	18.714	0.027	0.027	0.000	0.000	0.000	0.000
102	A	397	GLY	0	0.028	0.016	21.376	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	398	VAL	0	-0.053	-0.020	21.236	0.014	0.014	0.000	0.000	0.000	0.000
104	A	399	CYD	0	0.064	0.026	24.604	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	400	LEU	0	0.018	0.012	28.077	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	401	GLY	0	0.015	-0.002	25.925	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	402	MET	0	-0.066	-0.003	27.010	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	403	GLN	0	-0.023	-0.044	28.556	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	404	LEU	0	0.003	-0.005	29.471	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	405	ALA	0	0.015	0.014	28.129	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	406	VAL	0	-0.001	-0.001	30.255	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	407	ILE	0	-0.006	0.004	33.512	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	408	GLU	-1	-0.755	-0.840	30.870	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	409	PHE	0	0.050	0.018	32.022	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	410	ALA	0	0.051	0.019	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	411	ARG	1	0.812	0.901	36.758	0.030	0.030	0.000	0.000	0.000	0.000
117	A	412	ASN	0	-0.056	-0.049	34.091	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	413	CYS	0	-0.100	-0.043	34.200	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	414	LEU	0	0.013	0.031	36.804	0.001	0.001	0.000	0.000	0.000	0.000
120	A	415	ASN	0	-0.047	-0.018	39.697	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	416	LEU	0	0.065	0.036	41.149	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	417	LYS	1	0.833	0.891	39.784	0.036	0.036	0.000	0.000	0.000	0.000
123	A	418	ASP	-1	-0.789	-0.865	41.540	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	419	ALA	0	-0.006	0.014	40.030	0.002	0.002	0.000	0.000	0.000	0.000
125	A	420	ASP	-1	-0.779	-0.877	38.385	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	421	SER	0	-0.021	-0.009	36.821	0.005	0.005	0.000	0.000	0.000	0.000
127	A	422	THR	0	-0.010	-0.030	38.956	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	423	GLU	-1	-0.871	-0.906	35.931	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	424	PHE	0	-0.023	-0.025	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	425	ARG	1	0.775	0.847	40.905	0.021	0.021	0.000	0.000	0.000	0.000
131	A	426	PRO	0	0.048	0.026	43.891	0.001	0.001	0.000	0.000	0.000	0.000
132	A	427	ASN	0	-0.036	-0.020	45.900	0.001	0.001	0.000	0.000	0.000	0.000
133	A	428	ALA	0	-0.003	0.006	43.913	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	429	PRO	0	0.014	0.007	45.929	0.003	0.003	0.000	0.000	0.000	0.000
135	A	430	VAL	0	-0.002	0.011	43.455	0.002	0.002	0.000	0.000	0.000	0.000
136	A	431	PRO	0	0.047	0.030	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	432	LEU	0	0.007	0.001	37.669	0.003	0.003	0.000	0.000	0.000	0.000
138	A	433	VAL	0	-0.024	0.002	35.720	0.004	0.004	0.000	0.000	0.000	0.000
139	A	434	ILE	0	0.002	0.001	38.962	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	435	ASP	-1	-0.827	-0.886	39.984	0.017	0.017	0.000	0.000	0.000	0.000
141	A	436	MET	0	-0.009	0.008	40.286	0.001	0.001	0.000	0.000	0.000	0.000
142	A	437	PRO	0	-0.006	0.002	40.629	0.004	0.004	0.000	0.000	0.000	0.000
143	A	438	GLU	-1	-0.752	-0.841	37.778	0.054	0.054	0.000	0.000	0.000	0.000
144	A	439	HIS	0	0.018	0.006	42.053	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	440	ASN	0	-0.040	-0.017	40.236	0.003	0.003	0.000	0.000	0.000	0.000
146	A	441	PRO	0	0.042	0.003	44.289	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	442	GLY	0	0.014	0.015	46.049	0.002	0.002	0.000	0.000	0.000	0.000
148	A	443	ASN	0	-0.036	-0.008	42.350	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	444	LEU	0	0.000	0.003	46.831	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	445	GLY	0	0.012	0.008	48.407	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	446	GLY	0	0.003	0.003	45.081	0.002	0.002	0.000	0.000	0.000	0.000
152	A	447	THR	0	-0.063	-0.045	40.773	0.000	0.000	0.000	0.000	0.000	0.000
153	A	448	MET	0	-0.049	-0.026	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	449	ARG	1	0.840	0.911	33.655	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	450	LEU	0	-0.042	-0.024	32.220	0.001	0.001	0.000	0.000	0.000	0.000
156	A	451	GLY	0	0.035	0.016	31.765	0.001	0.001	0.000	0.000	0.000	0.000
157	A	452	ILE	0	-0.027	-0.021	28.214	0.002	0.002	0.000	0.000	0.000	0.000
158	A	453	ARG	1	0.821	0.884	30.657	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	454	ARG	1	0.845	0.910	31.006	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	455	THR	0	-0.015	-0.017	29.957	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	456	VAL	0	-0.010	-0.013	31.356	0.013	0.013	0.000	0.000	0.000	0.000
162	A	457	PHE	0	-0.017	-0.012	26.378	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	458	LYS	1	0.855	0.925	32.557	-0.061	-0.061	0.000	0.000	0.000	0.000
164	A	459	THR	0	0.018	0.007	32.147	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	460	GLU	-1	-0.801	-0.896	31.900	0.110	0.110	0.000	0.000	0.000	0.000
166	A	461	ASN	0	-0.056	-0.042	30.248	0.014	0.014	0.000	0.000	0.000	0.000
167	A	462	SER	0	-0.047	-0.021	27.174	0.004	0.004	0.000	0.000	0.000	0.000
168	A	463	ILE	0	0.032	-0.002	20.926	0.018	0.018	0.000	0.000	0.000	0.000
169	A	464	LEU	0	0.006	-0.012	21.693	0.031	0.031	0.000	0.000	0.000	0.000
170	A	465	ARG	1	0.782	0.898	23.648	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	466	LYS	1	0.861	0.916	23.260	-0.147	-0.147	0.000	0.000	0.000	0.000
172	A	467	LEU	0	-0.049	-0.008	17.934	0.033	0.033	0.000	0.000	0.000	0.000
173	A	468	TYR	0	-0.035	-0.058	20.431	0.037	0.037	0.000	0.000	0.000	0.000
174	A	469	GLY	0	-0.018	-0.003	22.704	0.020	0.020	0.000	0.000	0.000	0.000
175	A	470	ASP	-1	-0.823	-0.903	24.486	0.169	0.169	0.000	0.000	0.000	0.000
176	A	471	VAL	0	-0.015	0.015	26.889	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	472	PRO	0	0.037	0.019	29.572	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	473	PHE	0	-0.017	-0.018	31.295	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	474	ILE	0	0.007	0.015	25.863	0.015	0.015	0.000	0.000	0.000	0.000
180	A	475	GLU	-1	-0.825	-0.901	27.846	0.105	0.105	0.000	0.000	0.000	0.000
181	A	476	GLU	-1	-0.758	-0.843	22.824	0.193	0.193	0.000	0.000	0.000	0.000
182	A	477	ARG	1	0.858	0.930	23.890	-0.143	-0.143	0.000	0.000	0.000	0.000
183	A	478	HIS	0	0.048	0.037	27.029	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	479	ARG	1	0.935	0.941	29.556	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	480	HIS	1	0.767	0.879	30.825	-0.055	-0.055	0.000	0.000	0.000	0.000
186	A	481	ARG	1	0.873	0.899	33.251	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	482	PHE	0	0.010	0.035	35.671	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	483	GLU	-1	-0.741	-0.861	35.201	0.041	0.041	0.000	0.000	0.000	0.000
189	A	484	VAL	0	0.004	-0.009	34.943	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	485	ASN	0	0.022	0.009	37.684	0.006	0.006	0.000	0.000	0.000	0.000
191	A	486	PRO	0	0.086	0.027	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	487	ASN	0	-0.063	-0.034	42.969	0.000	0.000	0.000	0.000	0.000	0.000
193	A	488	LEU	0	-0.018	-0.015	42.235	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	489	ILE	0	0.004	0.013	39.175	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	490	LYS	1	0.837	0.898	41.071	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	491	GLN	0	-0.023	-0.011	41.686	0.000	0.000	0.000	0.000	0.000	0.000
197	A	492	PHE	0	0.002	-0.013	35.744	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	493	GLU	-1	-0.842	-0.899	38.502	0.025	0.025	0.000	0.000	0.000	0.000
199	A	494	GLN	0	-0.032	0.002	40.304	0.002	0.002	0.000	0.000	0.000	0.000
200	A	495	ASN	0	-0.031	-0.026	36.807	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	496	ASP	-1	-0.828	-0.905	31.642	0.005	0.005	0.000	0.000	0.000	0.000
202	A	497	LEU	0	-0.052	-0.014	30.130	0.006	0.006	0.000	0.000	0.000	0.000
203	A	498	SER	0	0.010	0.010	31.067	0.003	0.003	0.000	0.000	0.000	0.000
204	A	499	PHE	0	0.072	0.011	31.864	0.005	0.005	0.000	0.000	0.000	0.000
205	A	500	VAL	0	0.010	0.014	28.797	0.001	0.001	0.000	0.000	0.000	0.000
206	A	501	GLY	0	0.020	-0.001	31.342	0.009	0.009	0.000	0.000	0.000	0.000
207	A	502	GLN	0	-0.009	0.011	32.317	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	503	ASP	-1	-0.765	-0.875	34.186	0.062	0.062	0.000	0.000	0.000	0.000
209	A	504	VAL	0	-0.050	-0.046	35.966	0.001	0.001	0.000	0.000	0.000	0.000
210	A	505	ASP	-1	-0.918	-0.947	38.190	0.056	0.056	0.000	0.000	0.000	0.000
211	A	506	GLY	0	-0.016	-0.013	39.325	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	507	ASP	-1	-0.925	-0.947	40.324	0.035	0.035	0.000	0.000	0.000	0.000
213	A	508	ARG	1	0.773	0.867	36.113	-0.045	-0.045	0.000	0.000	0.000	0.000
214	A	509	MET	0	-0.004	0.010	34.616	0.008	0.008	0.000	0.000	0.000	0.000
215	A	510	GLU	-1	-0.785	-0.891	30.929	0.068	0.068	0.000	0.000	0.000	0.000
216	A	511	ILE	0	-0.023	-0.005	26.896	0.006	0.006	0.000	0.000	0.000	0.000
217	A	512	ILE	0	-0.028	-0.007	28.290	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	513	GLU	-1	-0.721	-0.837	25.930	0.127	0.127	0.000	0.000	0.000	0.000
219	A	514	LEU	0	-0.049	-0.004	26.950	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	515	ALA	0	0.042	0.022	27.184	0.004	0.004	0.000	0.000	0.000	0.000
221	A	516	ASN	0	-0.021	-0.029	28.477	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	517	HIS	0	-0.027	-0.007	21.497	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	518	PRO	0	-0.002	0.016	19.703	0.016	0.016	0.000	0.000	0.000	0.000
224	A	519	TYR	0	-0.028	-0.037	19.113	0.039	0.039	0.000	0.000	0.000	0.000
225	A	520	PHE	0	0.029	0.022	21.086	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	521	VAL	0	0.014	0.011	22.532	0.006	0.006	0.000	0.000	0.000	0.000
227	A	522	GLY	0	0.027	-0.003	24.268	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	523	VAL	0	-0.018	-0.006	23.709	0.009	0.009	0.000	0.000	0.000	0.000
229	A	524	GLN	0	0.034	-0.001	26.745	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	525	PHE	0	-0.010	-0.001	23.996	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	526	HIS	0	-0.027	-0.043	23.204	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	527	PRO	0	0.022	0.019	19.799	0.007	0.007	0.000	0.000	0.000	0.000
233	A	528	GLU	-1	-0.787	-0.867	18.001	0.114	0.114	0.000	0.000	0.000	0.000
234	A	529	PHE	0	-0.068	-0.036	18.477	0.021	0.021	0.000	0.000	0.000	0.000
235	A	530	SER	0	-0.046	-0.039	20.274	0.003	0.003	0.000	0.000	0.000	0.000
236	A	531	SER	0	-0.020	-0.008	14.051	0.038	0.038	0.000	0.000	0.000	0.000
237	A	532	ARG	1	0.934	0.956	15.011	-0.366	-0.366	0.000	0.000	0.000	0.000
238	A	533	PRO	0	0.012	0.005	10.735	0.038	0.038	0.000	0.000	0.000	0.000
239	A	534	MET	0	0.015	0.011	11.584	0.142	0.142	0.000	0.000	0.000	0.000
240	A	535	LYS	1	0.819	0.895	14.149	-0.463	-0.463	0.000	0.000	0.000	0.000
241	A	536	PRO	0	0.022	0.027	11.457	-0.076	-0.076	0.000	0.000	0.000	0.000
242	A	537	SER	0	0.015	0.001	14.014	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	538	PRO	0	0.048	0.025	16.479	0.003	0.003	0.000	0.000	0.000	0.000
244	A	539	PRO	0	0.035	0.015	17.863	0.008	0.008	0.000	0.000	0.000	0.000
245	A	540	TYR	0	-0.015	-0.035	14.193	-0.039	-0.039	0.000	0.000	0.000	0.000
246	A	541	LEU	0	0.009	0.008	12.090	0.025	0.025	0.000	0.000	0.000	0.000
247	A	542	GLY	0	0.037	0.005	14.035	0.038	0.038	0.000	0.000	0.000	0.000
248	A	543	LEU	0	-0.027	0.005	15.334	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	544	LEU	0	0.009	-0.007	8.833	-0.057	-0.057	0.000	0.000	0.000	0.000
250	A	545	LEU	0	-0.001	0.016	11.171	0.010	0.010	0.000	0.000	0.000	0.000
251	A	546	ALA	0	-0.026	-0.008	12.866	-0.049	-0.049	0.000	0.000	0.000	0.000
252	A	547	ALA	0	-0.011	-0.001	12.315	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	548	THR	0	-0.037	-0.036	7.809	-0.043	-0.043	0.000	0.000	0.000	0.000
254	A	549	GLY	0	0.000	0.010	10.740	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	550	ASN	0	-0.024	-0.021	9.413	0.057	0.057	0.000	0.000	0.000	0.000
256	A	551	LEU	0	0.000	0.009	13.071	0.054	0.054	0.000	0.000	0.000	0.000
257	A	552	ASN	0	0.055	0.012	16.065	0.030	0.030	0.000	0.000	0.000	0.000
258	A	553	ALA	0	0.061	0.036	14.735	0.005	0.005	0.000	0.000	0.000	0.000
259	A	554	TYR	0	-0.006	-0.003	14.119	0.056	0.056	0.000	0.000	0.000	0.000
260	A	555	LEU	0	0.008	-0.009	16.364	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	556	GLN	0	-0.011	-0.009	19.956	0.003	0.003	0.000	0.000	0.000	0.000
262	A	557	GLN	0	-0.041	0.000	14.096	0.059	0.059	0.000	0.000	0.000	0.000
263	A	558	GLY	0	0.029	0.018	19.287	0.029	0.029	0.000	0.000	0.000	0.000
264	A	559	CYS	0	-0.043	-0.028	18.421	0.004	0.004	0.000	0.000	0.000	0.000
265	A	560	LYS	1	0.922	0.956	15.572	-0.658	-0.658	0.000	0.000	0.000	0.000
266	A	561	LEU	0	0.007	0.017	12.052	0.015	0.015	0.000	0.000	0.000	0.000
267	A	562	SER	0	-0.068	-0.028	16.661	-0.035	-0.035	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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