FMO DATABASE

FMODB ID: KGM73

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	OptHSide
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	-3783375.433249
FMO2-HF: Nuclear repulsion	3676873.599881
FMO2-HF: Total energy	-106501.833368
FMO2-MP2: Total energy	-106809.634948

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.
-5.642	2.052	4.208	-3.167	-8.736	-0.013

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 : 0.010 / q_NPA : 0.012

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	-0.026	-0.025	3.026	-1.769	1.579	0.200	-1.756	-1.791	0.002
4	A	299	CYS	0	0.016	0.032	5.618	0.319	0.319	0.000	0.000	0.000	0.000
5	A	300	SER	0	-0.022	-0.016	8.148	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	301	ILE	0	0.013	0.017	11.487	0.078	0.078	0.000	0.000	0.000	0.000
7	A	302	ALA	0	0.021	0.020	14.024	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	303	LEU	0	-0.036	-0.014	17.183	0.039	0.039	0.000	0.000	0.000	0.000
9	A	304	VAL	0	0.017	0.000	18.869	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	305	GLY	0	0.032	0.005	22.580	0.021	0.021	0.000	0.000	0.000	0.000
11	A	306	LYS	1	0.884	0.948	24.344	0.041	0.041	0.000	0.000	0.000	0.000
12	A	307	TYR	0	0.039	0.004	23.048	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	308	THR	0	0.072	0.034	21.730	0.000	0.000	0.000	0.000	0.000	0.000
14	A	309	LYS	1	0.947	0.965	19.042	0.112	0.112	0.000	0.000	0.000	0.000
15	A	310	LEU	0	0.014	0.018	15.067	0.017	0.017	0.000	0.000	0.000	0.000
16	A	311	ARG	1	0.910	0.964	18.556	0.076	0.076	0.000	0.000	0.000	0.000
17	A	312	ASP	-1	-0.817	-0.919	20.520	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	313	CYS	0	-0.071	-0.030	22.186	0.009	0.009	0.000	0.000	0.000	0.000
19	A	314	TYR	0	0.029	0.007	18.884	0.001	0.001	0.000	0.000	0.000	0.000
20	A	315	ALA	0	0.040	0.035	17.419	0.007	0.007	0.000	0.000	0.000	0.000
21	A	316	SER	0	0.008	-0.009	16.493	0.017	0.017	0.000	0.000	0.000	0.000
22	A	317	VAL	0	0.046	0.025	16.773	0.027	0.027	0.000	0.000	0.000	0.000
23	A	318	PHE	0	-0.011	-0.004	9.750	0.026	0.026	0.000	0.000	0.000	0.000
24	A	319	LYS	1	0.975	0.978	12.194	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	320	ALA	0	0.028	0.029	12.200	0.069	0.069	0.000	0.000	0.000	0.000
26	A	321	LEU	0	-0.001	0.006	11.505	0.069	0.069	0.000	0.000	0.000	0.000
27	A	322	GLU	-1	-0.929	-0.969	7.082	0.305	0.305	0.000	0.000	0.000	0.000
28	A	323	HIS	0	0.021	0.015	7.660	0.212	0.212	0.000	0.000	0.000	0.000
29	A	324	SER	0	0.015	-0.001	9.514	0.172	0.172	0.000	0.000	0.000	0.000
30	A	325	ALA	0	-0.014	-0.012	6.008	0.125	0.125	0.000	0.000	0.000	0.000
31	A	326	LEU	0	-0.005	-0.006	3.213	0.389	0.856	0.020	-0.083	-0.405	-0.001
32	A	327	ALA	0	-0.010	0.011	5.576	0.755	0.755	0.000	0.000	0.000	0.000
33	A	328	ILE	0	-0.028	0.001	7.251	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	329	ASN	0	-0.045	-0.020	3.491	-0.619	0.006	0.334	-0.119	-0.840	0.001
35	A	330	HIS	0	0.020	0.005	2.510	-3.756	-2.110	2.062	-1.136	-2.573	-0.011
36	A	331	LYS	1	0.975	0.996	2.265	-0.744	0.898	1.531	-0.315	-2.857	-0.004
37	A	332	LEU	0	0.029	0.016	3.301	-0.253	-0.287	0.061	0.242	-0.270	0.000
38	A	333	ASN	0	-0.071	-0.055	6.936	-0.177	-0.177	0.000	0.000	0.000	0.000
39	A	334	LEU	0	0.007	0.012	9.461	0.049	0.049	0.000	0.000	0.000	0.000
40	A	335	MET	0	-0.023	-0.001	12.587	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	336	TYR	0	0.027	0.017	15.091	0.054	0.054	0.000	0.000	0.000	0.000
42	A	337	ILE	0	0.008	-0.009	18.759	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	338	ASP	-1	-0.796	-0.854	22.046	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	339	SER	0	0.006	-0.027	25.428	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	340	ILE	0	0.060	0.028	27.262	0.002	0.002	0.000	0.000	0.000	0.000
46	A	341	ASP	-1	-0.817	-0.883	26.981	-0.141	-0.141	0.000	0.000	0.000	0.000
47	A	342	LEU	0	-0.036	-0.014	24.899	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	343	GLU	-1	-0.821	-0.902	28.945	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	344	LYS	1	0.849	0.880	32.678	0.097	0.097	0.000	0.000	0.000	0.000
50	A	345	ILE	0	0.022	0.012	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	346	THR	0	0.006	-0.002	31.089	0.003	0.003	0.000	0.000	0.000	0.000
52	A	347	GLU	-1	-0.860	-0.892	33.905	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	348	THR	0	-0.045	-0.027	34.710	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	349	GLU	-1	-0.962	-0.978	36.915	-0.079	-0.079	0.000	0.000	0.000	0.000
55	A	350	ASP	-1	-0.905	-0.962	32.355	-0.140	-0.140	0.000	0.000	0.000	0.000
56	A	351	PRO	0	0.064	0.024	32.291	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	352	VAL	0	-0.002	0.014	28.811	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	353	LYS	1	0.896	0.938	27.789	0.123	0.123	0.000	0.000	0.000	0.000
59	A	354	PHE	0	-0.019	0.005	27.299	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	355	HIS	0	-0.054	-0.053	27.838	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	356	GLU	-1	-0.931	-0.958	24.015	-0.257	-0.257	0.000	0.000	0.000	0.000
62	A	357	ALA	0	-0.070	-0.038	23.007	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	358	TRP	0	0.024	-0.008	23.188	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	359	GLN	0	0.019	0.035	20.660	0.006	0.006	0.000	0.000	0.000	0.000
65	A	360	LYS	1	0.870	0.930	18.771	0.232	0.232	0.000	0.000	0.000	0.000
66	A	361	LEU	0	-0.024	-0.021	18.741	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	362	CYS	0	-0.070	-0.037	20.313	0.012	0.012	0.000	0.000	0.000	0.000
68	A	363	LYS	1	0.857	0.938	12.587	0.724	0.724	0.000	0.000	0.000	0.000
69	A	364	ALA	0	-0.094	-0.034	15.392	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	365	ASP	-1	-0.769	-0.877	11.559	-0.591	-0.591	0.000	0.000	0.000	0.000
71	A	366	GLY	0	-0.003	-0.017	14.494	0.070	0.070	0.000	0.000	0.000	0.000
72	A	367	ILE	0	-0.047	-0.025	16.062	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	368	LEU	0	0.006	0.003	16.930	0.030	0.030	0.000	0.000	0.000	0.000
74	A	369	VAL	0	0.001	0.006	19.905	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	370	PRO	0	-0.008	-0.007	21.047	0.016	0.016	0.000	0.000	0.000	0.000
76	A	371	GLY	0	0.041	0.026	23.054	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	372	GLY	0	-0.026	-0.023	25.826	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	373	PHE	0	-0.069	-0.045	26.098	0.004	0.004	0.000	0.000	0.000	0.000
79	A	374	GLY	0	-0.003	0.003	31.065	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	375	ILE	0	0.089	0.048	33.888	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	376	ARG	1	0.808	0.872	28.998	0.072	0.072	0.000	0.000	0.000	0.000
82	A	377	GLY	0	0.065	0.024	30.933	0.001	0.001	0.000	0.000	0.000	0.000
83	A	378	THR	0	-0.033	-0.018	30.635	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	379	LEU	0	0.035	0.024	32.031	0.001	0.001	0.000	0.000	0.000	0.000
85	A	380	GLY	0	0.061	0.023	29.896	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	381	LYS	1	0.853	0.926	26.997	0.041	0.041	0.000	0.000	0.000	0.000
87	A	382	LEU	0	0.009	0.011	28.233	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	383	GLN	0	0.027	0.016	29.898	0.004	0.004	0.000	0.000	0.000	0.000
89	A	384	ALA	0	0.007	0.003	24.523	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	385	ILE	0	-0.017	-0.012	25.372	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	386	SER	0	-0.037	-0.043	27.040	0.002	0.002	0.000	0.000	0.000	0.000
92	A	387	TRP	0	0.009	0.010	21.989	0.008	0.008	0.000	0.000	0.000	0.000
93	A	388	ALA	0	0.028	0.011	22.638	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	389	ARG	1	0.872	0.942	23.962	0.054	0.054	0.000	0.000	0.000	0.000
95	A	390	THR	0	-0.092	-0.070	26.847	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	391	LYS	1	0.906	0.957	23.894	0.141	0.141	0.000	0.000	0.000	0.000
97	A	392	LYS	1	0.870	0.931	23.142	0.042	0.042	0.000	0.000	0.000	0.000
98	A	393	ILE	0	0.026	0.028	18.166	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	394	PRO	0	-0.030	-0.010	16.462	0.022	0.022	0.000	0.000	0.000	0.000
100	A	395	PHE	0	0.012	-0.005	19.019	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	396	LEU	0	-0.006	0.002	18.880	0.023	0.023	0.000	0.000	0.000	0.000
102	A	397	GLY	0	0.002	0.001	21.726	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	398	VAL	0	-0.020	-0.011	21.699	0.013	0.013	0.000	0.000	0.000	0.000
104	A	399	CYD	0	0.050	0.017	24.866	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	400	LEU	0	0.044	0.017	28.429	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	401	GLY	0	0.014	0.001	26.353	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	402	MET	0	-0.057	0.008	27.439	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	403	GLN	0	-0.029	-0.038	28.945	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	404	LEU	0	-0.009	-0.008	29.773	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	405	ALA	0	0.009	0.009	28.357	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	406	VAL	0	-0.016	-0.007	30.457	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	407	ILE	0	-0.002	-0.001	33.713	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	408	GLU	-1	-0.756	-0.840	31.064	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	409	PHE	0	0.043	0.010	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	410	ALA	0	0.044	0.022	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	411	ARG	1	0.822	0.908	37.095	0.032	0.032	0.000	0.000	0.000	0.000
117	A	412	ASN	0	-0.070	-0.063	34.080	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	413	CYS	0	-0.071	-0.020	34.430	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	414	LEU	0	0.005	0.027	37.174	0.002	0.002	0.000	0.000	0.000	0.000
120	A	415	ASN	0	-0.051	-0.022	40.180	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	416	LEU	0	0.050	0.030	41.362	0.001	0.001	0.000	0.000	0.000	0.000
122	A	417	LYS	1	0.856	0.899	40.320	0.039	0.039	0.000	0.000	0.000	0.000
123	A	418	ASP	-1	-0.776	-0.863	41.968	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	419	ALA	0	-0.029	0.007	40.076	0.002	0.002	0.000	0.000	0.000	0.000
125	A	420	ASP	-1	-0.769	-0.882	39.184	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	421	SER	0	-0.004	-0.002	37.445	0.005	0.005	0.000	0.000	0.000	0.000
127	A	422	THR	0	-0.007	-0.016	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	423	GLU	-1	-0.883	-0.904	36.280	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	424	PHE	0	-0.021	-0.033	35.709	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	425	ARG	1	0.780	0.854	41.168	0.020	0.020	0.000	0.000	0.000	0.000
131	A	426	PRO	0	0.042	0.022	44.098	0.001	0.001	0.000	0.000	0.000	0.000
132	A	427	ASN	0	-0.040	-0.010	46.294	0.001	0.001	0.000	0.000	0.000	0.000
133	A	428	ALA	0	0.002	0.007	44.553	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	429	PRO	0	0.006	0.001	46.572	0.002	0.002	0.000	0.000	0.000	0.000
135	A	430	VAL	0	0.001	0.012	43.523	0.002	0.002	0.000	0.000	0.000	0.000
136	A	431	PRO	0	0.035	0.025	43.607	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	432	LEU	0	0.034	0.012	38.091	0.003	0.003	0.000	0.000	0.000	0.000
138	A	433	VAL	0	-0.035	0.001	36.133	0.004	0.004	0.000	0.000	0.000	0.000
139	A	434	ILE	0	-0.006	-0.014	39.323	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	435	ASP	-1	-0.827	-0.889	40.272	0.017	0.017	0.000	0.000	0.000	0.000
141	A	436	MET	0	-0.008	0.004	40.602	0.001	0.001	0.000	0.000	0.000	0.000
142	A	437	PRO	0	-0.010	-0.004	40.835	0.004	0.004	0.000	0.000	0.000	0.000
143	A	438	GLU	-1	-0.747	-0.847	38.221	0.051	0.051	0.000	0.000	0.000	0.000
144	A	439	HIS	0	0.016	-0.010	42.466	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	440	ASN	0	-0.028	-0.004	40.961	0.002	0.002	0.000	0.000	0.000	0.000
146	A	441	PRO	0	0.055	0.004	45.220	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	442	GLY	0	-0.016	-0.001	46.592	0.002	0.002	0.000	0.000	0.000	0.000
148	A	443	ASN	0	-0.028	0.001	43.137	0.000	0.000	0.000	0.000	0.000	0.000
149	A	444	LEU	0	0.004	0.002	47.694	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	445	GLY	0	0.004	0.002	48.218	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	446	GLY	0	0.030	0.017	45.563	0.002	0.002	0.000	0.000	0.000	0.000
152	A	447	THR	0	-0.063	-0.031	41.112	0.001	0.001	0.000	0.000	0.000	0.000
153	A	448	MET	0	-0.066	-0.033	35.572	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	449	ARG	1	0.870	0.929	34.279	-0.055	-0.055	0.000	0.000	0.000	0.000
155	A	450	LEU	0	-0.055	-0.040	32.942	0.001	0.001	0.000	0.000	0.000	0.000
156	A	451	GLY	0	0.013	0.012	32.044	0.002	0.002	0.000	0.000	0.000	0.000
157	A	452	ILE	0	-0.023	-0.017	29.210	0.001	0.001	0.000	0.000	0.000	0.000
158	A	453	ARG	1	0.849	0.915	31.381	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	454	ARG	1	0.863	0.925	31.572	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	455	THR	0	-0.037	-0.025	30.436	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	456	VAL	0	0.003	-0.012	32.086	0.011	0.011	0.000	0.000	0.000	0.000
162	A	457	PHE	0	-0.014	-0.010	27.114	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	458	LYS	1	0.829	0.917	33.283	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	459	THR	0	0.024	-0.001	32.421	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	460	GLU	-1	-0.810	-0.898	32.574	0.089	0.089	0.000	0.000	0.000	0.000
166	A	461	ASN	0	-0.080	-0.028	30.620	0.011	0.011	0.000	0.000	0.000	0.000
167	A	462	SER	0	-0.022	-0.015	27.702	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	463	ILE	0	0.017	-0.010	21.300	0.015	0.015	0.000	0.000	0.000	0.000
169	A	464	LEU	0	0.010	-0.006	22.378	0.026	0.026	0.000	0.000	0.000	0.000
170	A	465	ARG	1	0.837	0.923	24.454	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	466	LYS	1	0.881	0.937	23.564	-0.122	-0.122	0.000	0.000	0.000	0.000
172	A	467	LEU	0	-0.061	-0.017	18.497	0.027	0.027	0.000	0.000	0.000	0.000
173	A	468	TYR	0	-0.089	-0.087	21.179	0.033	0.033	0.000	0.000	0.000	0.000
174	A	469	GLY	0	-0.016	-0.009	23.680	0.001	0.001	0.000	0.000	0.000	0.000
175	A	470	ASP	-1	-0.865	-0.927	24.730	0.144	0.144	0.000	0.000	0.000	0.000
176	A	471	VAL	0	-0.007	0.014	27.489	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	472	PRO	0	0.004	-0.008	29.991	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	473	PHE	0	-0.004	-0.017	31.665	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	474	ILE	0	-0.004	0.011	26.333	0.012	0.012	0.000	0.000	0.000	0.000
180	A	475	GLU	-1	-0.841	-0.910	28.287	0.099	0.099	0.000	0.000	0.000	0.000
181	A	476	GLU	-1	-0.777	-0.843	23.637	0.182	0.182	0.000	0.000	0.000	0.000
182	A	477	ARG	1	0.878	0.937	24.626	-0.137	-0.137	0.000	0.000	0.000	0.000
183	A	478	HIS	0	0.055	0.041	27.893	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	479	ARG	1	0.953	0.956	30.018	-0.041	-0.041	0.000	0.000	0.000	0.000
185	A	480	HIS	1	0.795	0.896	31.251	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	481	ARG	1	0.876	0.897	33.842	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	482	PHE	0	0.017	0.038	36.151	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	483	GLU	-1	-0.793	-0.898	35.711	0.040	0.040	0.000	0.000	0.000	0.000
189	A	484	VAL	0	0.000	-0.004	35.564	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	485	ASN	0	0.025	0.005	38.246	0.005	0.005	0.000	0.000	0.000	0.000
191	A	486	PRO	0	0.087	0.022	42.079	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	487	ASN	0	-0.074	-0.036	43.512	0.000	0.000	0.000	0.000	0.000	0.000
193	A	488	LEU	0	-0.039	-0.027	42.575	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	489	ILE	0	0.006	0.013	39.947	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	490	LYS	1	0.866	0.922	41.372	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	491	GLN	0	-0.008	-0.010	42.124	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	492	PHE	0	-0.019	-0.021	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	493	GLU	-1	-0.841	-0.897	38.625	0.016	0.016	0.000	0.000	0.000	0.000
199	A	494	GLN	0	-0.044	-0.005	40.228	0.000	0.000	0.000	0.000	0.000	0.000
200	A	495	ASN	0	-0.036	-0.024	37.158	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	496	ASP	-1	-0.818	-0.908	32.209	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	497	LEU	0	-0.065	-0.019	30.550	0.004	0.004	0.000	0.000	0.000	0.000
203	A	498	SER	0	0.020	0.016	31.851	0.003	0.003	0.000	0.000	0.000	0.000
204	A	499	PHE	0	0.050	0.009	32.335	0.004	0.004	0.000	0.000	0.000	0.000
205	A	500	VAL	0	0.024	0.014	29.290	0.001	0.001	0.000	0.000	0.000	0.000
206	A	501	GLY	0	0.013	0.007	31.791	0.009	0.009	0.000	0.000	0.000	0.000
207	A	502	GLN	0	0.019	0.021	32.799	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	503	ASP	-1	-0.779	-0.882	35.150	0.055	0.055	0.000	0.000	0.000	0.000
209	A	504	VAL	0	-0.045	-0.047	36.571	0.000	0.000	0.000	0.000	0.000	0.000
210	A	505	ASP	-1	-0.914	-0.950	38.940	0.049	0.049	0.000	0.000	0.000	0.000
211	A	506	GLY	0	-0.050	-0.018	40.065	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	507	ASP	-1	-0.895	-0.928	41.006	0.030	0.030	0.000	0.000	0.000	0.000
213	A	508	ARG	1	0.773	0.878	36.639	-0.042	-0.042	0.000	0.000	0.000	0.000
214	A	509	MET	0	-0.028	-0.010	35.260	0.006	0.006	0.000	0.000	0.000	0.000
215	A	510	GLU	-1	-0.817	-0.912	31.371	0.064	0.064	0.000	0.000	0.000	0.000
216	A	511	ILE	0	-0.008	0.003	27.385	0.004	0.004	0.000	0.000	0.000	0.000
217	A	512	ILE	0	-0.032	-0.007	28.735	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	513	GLU	-1	-0.733	-0.869	26.406	0.095	0.095	0.000	0.000	0.000	0.000
219	A	514	LEU	0	-0.049	-0.008	27.376	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	515	ALA	0	0.039	0.027	27.408	0.003	0.003	0.000	0.000	0.000	0.000
221	A	516	ASN	0	-0.020	-0.029	28.618	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	517	HIS	0	-0.040	-0.014	21.781	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	518	PRO	0	-0.001	0.013	19.939	0.014	0.014	0.000	0.000	0.000	0.000
224	A	519	TYR	0	-0.020	-0.033	19.424	0.031	0.031	0.000	0.000	0.000	0.000
225	A	520	PHE	0	0.035	0.026	21.369	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	521	VAL	0	0.021	0.012	22.792	0.006	0.006	0.000	0.000	0.000	0.000
227	A	522	GLY	0	0.026	0.005	24.545	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	523	VAL	0	-0.003	-0.003	24.042	0.009	0.009	0.000	0.000	0.000	0.000
229	A	524	GLN	0	0.022	-0.010	27.107	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	525	PHE	0	0.004	0.005	24.671	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	526	HIS	0	-0.027	-0.040	23.861	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	527	PRO	0	0.031	0.021	20.468	0.008	0.008	0.000	0.000	0.000	0.000
233	A	528	GLU	-1	-0.797	-0.880	18.544	0.117	0.117	0.000	0.000	0.000	0.000
234	A	529	PHE	0	-0.091	-0.049	19.250	0.016	0.016	0.000	0.000	0.000	0.000
235	A	530	SER	0	-0.057	-0.046	21.201	0.004	0.004	0.000	0.000	0.000	0.000
236	A	531	SER	0	-0.013	0.003	14.845	0.026	0.026	0.000	0.000	0.000	0.000
237	A	532	ARG	1	0.929	0.947	15.815	-0.330	-0.330	0.000	0.000	0.000	0.000
238	A	533	PRO	0	0.012	0.002	11.735	0.027	0.027	0.000	0.000	0.000	0.000
239	A	534	MET	0	0.023	0.010	12.388	0.107	0.107	0.000	0.000	0.000	0.000
240	A	535	LYS	1	0.874	0.950	14.876	-0.358	-0.358	0.000	0.000	0.000	0.000
241	A	536	PRO	0	0.013	0.024	12.439	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	537	SER	0	0.056	0.006	14.899	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	538	PRO	0	0.029	0.027	17.023	0.010	0.010	0.000	0.000	0.000	0.000
244	A	539	PRO	0	0.041	0.024	18.345	0.004	0.004	0.000	0.000	0.000	0.000
245	A	540	TYR	0	-0.005	-0.028	14.691	-0.032	-0.032	0.000	0.000	0.000	0.000
246	A	541	LEU	0	0.016	0.006	12.448	0.017	0.017	0.000	0.000	0.000	0.000
247	A	542	GLY	0	0.027	-0.002	14.442	0.019	0.019	0.000	0.000	0.000	0.000
248	A	543	LEU	0	-0.017	0.010	15.470	-0.028	-0.028	0.000	0.000	0.000	0.000
249	A	544	LEU	0	0.004	-0.004	9.255	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	545	LEU	0	-0.002	0.015	11.342	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	546	ALA	0	-0.042	-0.017	13.057	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	547	ALA	0	-0.005	-0.007	12.412	-0.044	-0.044	0.000	0.000	0.000	0.000
253	A	548	THR	0	-0.057	-0.038	8.098	-0.056	-0.056	0.000	0.000	0.000	0.000
254	A	549	GLY	0	-0.002	0.021	10.971	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	550	ASN	0	-0.040	-0.041	9.873	0.036	0.036	0.000	0.000	0.000	0.000
256	A	551	LEU	0	0.020	0.014	13.523	0.071	0.071	0.000	0.000	0.000	0.000
257	A	552	ASN	0	0.049	0.007	16.459	0.035	0.035	0.000	0.000	0.000	0.000
258	A	553	ALA	0	0.046	0.026	15.219	0.010	0.010	0.000	0.000	0.000	0.000
259	A	554	TYR	0	0.002	0.006	14.655	0.047	0.047	0.000	0.000	0.000	0.000
260	A	555	LEU	0	0.008	-0.008	16.872	0.007	0.007	0.000	0.000	0.000	0.000
261	A	556	GLN	0	-0.021	-0.010	20.313	0.002	0.002	0.000	0.000	0.000	0.000
262	A	557	GLN	0	-0.034	-0.010	14.540	0.064	0.064	0.000	0.000	0.000	0.000
263	A	558	GLY	0	0.025	0.022	19.802	0.021	0.021	0.000	0.000	0.000	0.000
264	A	559	CYS	0	-0.051	-0.021	18.808	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	560	LYS	1	0.940	0.963	15.491	-0.573	-0.573	0.000	0.000	0.000	0.000
266	A	561	LEU	0	-0.013	-0.002	12.273	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	562	SER	0	-0.008	0.005	16.848	-0.022	-0.022	0.000	0.000	0.000	0.000

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