FMO DATABASE

FMODB ID: YZ2R2

Calculation Name: 4Z8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z8Z

Chain ID: A

ChEMBL ID:

UniProt ID: A3DBP6

Base Structure: X-ray

Registration Date: 2023-09-20

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5497815.931447
FMO2-HF: Nuclear repulsion	5365109.213191
FMO2-HF: Total energy	-132706.718256
FMO2-MP2: Total energy	-133089.751358

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-32.582	-29.231	27.709	-12.602	-18.457	-0.06

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : 0.003

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	3	GLU	-1	-0.768	-0.856	3.569	-2.596	-0.221	0.012	-1.198	-1.189	0.004
4	A	4	ALA	0	0.023	0.010	6.032	0.805	0.805	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.027	-0.022	3.920	0.815	1.018	0.000	-0.023	-0.179	0.000
6	A	6	SER	0	-0.006	-0.016	2.841	0.012	1.254	0.650	-0.708	-1.184	-0.007
7	A	7	LYS	1	0.920	0.960	4.635	1.079	1.147	-0.001	-0.014	-0.054	0.000
8	A	8	PHE	0	-0.028	0.002	8.012	0.041	0.041	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.011	-0.013	6.213	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.723	-0.854	8.561	-0.119	-0.119	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.001	-0.016	10.462	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.017	0.011	11.462	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.016	0.002	12.671	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.003	-0.005	14.449	-0.082	-0.082	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.926	-0.959	16.718	0.320	0.320	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.900	0.962	16.892	-0.542	-0.542	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.008	0.000	16.394	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.001	0.008	20.002	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.017	-0.017	21.738	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.922	-0.966	21.092	0.354	0.354	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.834	0.909	19.449	-0.268	-0.268	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.022	0.008	22.199	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.017	-0.007	25.324	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.818	0.912	26.625	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.014	0.030	28.552	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.089	-0.069	31.288	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.012	-0.003	31.726	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.867	0.909	34.937	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.016	0.025	36.766	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.809	0.915	37.418	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.015	-0.010	40.171	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	0.011	37.062	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.016	-0.017	40.221	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.059	-0.057	38.570	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.823	-0.913	41.013	-0.058	-0.058	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.775	-0.898	37.020	-0.080	-0.080	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.971	-0.976	39.165	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.853	0.927	41.179	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.042	-0.006	35.105	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.042	0.007	32.024	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.846	-0.909	36.821	-0.069	-0.069	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.840	-0.898	38.513	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.021	-0.010	31.969	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.009	-0.003	36.375	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.794	0.875	37.378	0.059	0.059	0.000	0.000	0.000	0.000
46	A	46	CYS	0	-0.072	-0.010	35.968	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.852	-0.901	36.406	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.035	-0.034	33.352	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.760	-0.834	36.573	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	MET	0	0.051	0.012	35.320	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.117	-0.071	38.769	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.800	0.874	39.192	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.016	0.009	33.384	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.861	0.923	34.215	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.013	-0.006	29.805	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.001	0.009	30.912	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.803	-0.905	28.947	0.072	0.072	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.048	0.038	28.794	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.894	-0.944	29.134	0.133	0.133	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.761	0.841	30.720	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.036	0.005	24.561	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.035	0.013	21.101	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.861	0.939	25.174	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.834	0.913	25.136	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.039	0.012	27.217	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.813	-0.897	28.588	0.060	0.060	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.028	0.007	28.264	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.027	0.000	32.795	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.015	-0.024	31.886	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.001	-0.004	33.524	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.012	0.005	33.991	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.868	0.925	35.103	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.008	-0.009	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.950	-0.971	37.460	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.860	-0.909	37.912	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.061	-0.050	34.055	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.046	0.010	35.083	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.780	-0.898	32.212	0.049	0.049	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.016	0.002	29.908	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.045	-0.011	31.878	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.051	-0.009	31.210	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.002	0.015	27.319	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.006	-0.008	26.164	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.002	-0.005	23.577	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.043	-0.040	21.239	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.024	-0.015	22.372	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	87	HIS	0	0.037	0.015	19.534	0.022	0.022	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.013	0.003	21.565	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.031	0.031	21.664	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.841	0.900	23.044	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.817	-0.892	24.976	0.011	0.011	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.012	0.023	24.901	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.018	-0.003	23.782	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.060	-0.018	23.096	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.013	0.002	23.622	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.014	0.010	17.410	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.003	0.015	21.120	0.023	0.023	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.017	-0.017	14.340	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.029	0.013	17.843	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.006	0.003	15.487	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.023	0.008	15.326	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.008	-0.002	16.273	0.017	0.017	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.046	-0.038	18.141	0.022	0.022	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.800	-0.881	14.864	0.253	0.253	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.812	-0.892	17.588	0.246	0.246	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.029	-0.016	13.357	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.027	0.028	14.837	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.014	-0.002	14.034	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.045	-0.005	10.788	0.137	0.137	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.002	-0.022	9.793	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.002	0.018	11.955	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.014	6.540	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.050	0.016	9.463	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.013	-0.018	10.708	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.854	0.917	13.305	-0.208	-0.208	0.000	0.000	0.000	0.000
116	A	116	MET	0	0.011	0.019	9.879	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.001	0.008	13.675	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.056	-0.041	15.866	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.883	-0.930	14.946	0.150	0.150	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.066	-0.025	14.379	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.795	0.889	18.455	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.058	0.023	17.895	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.022	-0.018	20.603	0.030	0.030	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.006	-0.007	16.988	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.012	-0.007	20.233	0.025	0.025	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.009	-0.007	16.416	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.017	-0.006	20.099	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.754	-0.852	21.150	0.085	0.085	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.023	0.002	20.312	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.033	0.017	23.683	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.009	-0.013	25.940	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.014	0.009	20.865	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.009	-0.016	17.931	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.064	-0.042	24.125	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.744	0.871	26.491	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.762	0.883	26.920	-0.108	-0.108	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.015	0.019	28.780	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.008	0.000	31.868	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.836	-0.910	33.363	0.061	0.061	0.000	0.000	0.000	0.000
140	A	140	SER	0	-0.052	-0.018	29.501	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.024	-0.008	27.830	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.014	-0.023	23.544	0.020	0.020	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.004	-0.014	21.399	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.057	0.000	23.123	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.817	-0.873	24.340	0.056	0.056	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.074	-0.089	26.554	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.042	-0.010	24.270	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.000	-0.005	24.191	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.033	0.037	26.900	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.055	0.011	29.788	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.803	-0.892	32.916	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.025	-0.009	31.223	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.003	0.026	33.305	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.837	0.919	32.195	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.008	0.002	29.248	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.815	0.883	29.790	0.060	0.060	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.013	-0.011	31.512	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.045	0.040	28.736	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.016	24.206	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.013	0.001	28.357	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.012	0.004	30.576	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.013	-0.033	25.494	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.035	-0.005	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.017	-0.049	28.807	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.710	-0.830	28.055	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.003	0.010	24.095	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.729	-0.832	27.217	-0.082	-0.082	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.004	0.009	30.573	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.000	-0.021	26.443	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.828	0.914	27.704	0.083	0.083	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.044	-0.031	28.931	0.005	0.005	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.035	0.026	30.012	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.021	-0.028	25.258	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.026	-0.018	29.468	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.051	-0.027	32.321	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.061	-0.011	29.365	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.047	-0.030	28.072	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.054	0.025	31.914	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.056	-0.002	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.006	0.001	26.899	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.017	0.004	25.350	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.015	-0.005	19.714	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.002	0.022	21.417	0.021	0.021	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.008	-0.012	14.879	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.057	0.031	17.078	0.043	0.043	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.005	-0.011	9.819	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.011	-0.010	13.755	0.086	0.086	0.000	0.000	0.000	0.000
188	A	188	MET	0	0.010	0.004	15.291	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.089	0.046	18.007	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.033	0.004	17.448	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.052	-0.017	18.348	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.019	0.006	21.166	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.007	-0.019	20.491	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.030	-0.015	21.525	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.841	0.907	23.335	0.146	0.146	0.000	0.000	0.000	0.000
196	A	196	TYR	0	0.045	0.013	25.637	0.012	0.012	0.000	0.000	0.000	0.000
197	A	197	HIS	0	0.021	0.019	24.980	0.010	0.010	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.136	-0.036	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.036	-0.005	29.281	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.748	0.852	30.346	0.103	0.103	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.835	-0.903	29.822	-0.122	-0.122	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.056	-0.033	30.835	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.010	-0.004	24.558	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.854	0.931	25.430	0.170	0.170	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.024	0.002	24.194	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.020	-0.022	20.911	0.020	0.020	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.016	-0.014	12.946	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	0.000	16.418	0.023	0.023	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.006	0.000	10.138	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.007	0.005	7.720	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.021	0.006	12.167	0.104	0.104	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.007	-0.010	15.962	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.025	0.007	17.593	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.877	-0.961	20.316	-0.219	-0.219	0.000	0.000	0.000	0.000
215	A	215	MET	0	0.034	0.014	23.662	0.006	0.006	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.036	0.001	25.520	0.019	0.019	0.000	0.000	0.000	0.000
217	A	217	LEU	0	0.001	-0.010	24.957	0.015	0.015	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.038	0.001	21.210	0.006	0.006	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.021	-0.015	23.890	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.013	0.012	26.480	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.761	-0.869	23.162	-0.164	-0.164	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.016	0.006	18.126	0.027	0.027	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.047	0.021	18.108	0.025	0.025	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.001	-0.005	17.052	0.033	0.033	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.012	-0.004	21.286	0.015	0.015	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.030	0.024	24.408	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.860	0.920	26.335	-0.068	-0.068	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.007	0.009	27.028	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.869	0.935	28.244	0.071	0.071	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.767	0.883	30.323	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.722	-0.839	32.522	0.025	0.025	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.055	-0.006	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.850	-0.927	32.623	-0.037	-0.037	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.872	-0.929	36.194	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.084	-0.056	37.874	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.021	-0.004	39.627	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.051	-0.024	35.829	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.014	0.005	35.924	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.836	0.897	30.707	0.120	0.120	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.782	-0.898	33.531	-0.110	-0.110	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.006	0.005	35.710	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.014	-0.008	30.554	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.033	-0.008	29.809	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.824	-0.877	32.293	-0.091	-0.091	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.016	0.027	33.179	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.017	-0.005	29.407	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.802	0.882	30.857	0.108	0.108	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.006	0.013	31.986	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.029	-0.020	27.533	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.763	-0.879	26.181	-0.210	-0.210	0.000	0.000	0.000	0.000
251	A	251	PRO	0	-0.004	-0.003	23.382	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	CYS	0	-0.064	-0.031	23.905	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.813	-0.895	26.968	-0.154	-0.154	0.000	0.000	0.000	0.000
254	A	254	ASN	0	-0.044	-0.031	29.928	0.017	0.017	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.038	-0.007	25.750	0.002	0.002	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.027	-0.016	29.766	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.006	-0.008	32.078	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	ARG	1	0.940	0.966	32.880	0.113	0.113	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.022	0.018	26.586	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.012	0.008	29.302	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.025	0.009	26.650	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.796	-0.900	25.326	-0.289	-0.289	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.057	-0.034	25.032	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.032	0.024	21.461	0.012	0.012	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.024	-0.004	17.877	-0.015	-0.015	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.005	-0.008	15.672	0.024	0.024	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.002	0.015	9.761	-0.068	-0.068	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.050	-0.065	11.500	0.148	0.148	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.008	-0.014	7.155	-0.428	-0.428	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.021	-0.008	7.101	0.317	0.317	0.000	0.000	0.000	0.000
271	A	271	TYR	0	-0.036	-0.034	3.992	0.334	0.570	-0.001	-0.037	-0.198	0.000
272	A	272	ASP	-1	-0.772	-0.879	7.675	-0.196	-0.196	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.037	-0.025	9.628	-0.073	-0.073	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.029	-0.013	12.300	0.105	0.105	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.064	-0.029	13.788	0.046	0.046	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.035	0.016	13.637	0.041	0.041	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.916	-0.967	13.206	-0.851	-0.851	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.922	-0.959	14.593	-0.344	-0.344	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.846	0.903	18.009	0.266	0.266	0.000	0.000	0.000	0.000
280	A	280	ASN	0	0.004	-0.003	13.328	0.014	0.014	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.007	0.012	16.520	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.006	-0.008	18.556	0.037	0.037	0.000	0.000	0.000	0.000
283	A	283	PHE	0	0.002	-0.003	17.927	0.034	0.034	0.000	0.000	0.000	0.000
284	A	284	VAL	0	0.019	-0.003	16.629	0.031	0.031	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.858	-0.905	19.960	-0.281	-0.281	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.932	0.968	23.406	0.287	0.287	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.009	-0.002	19.271	0.023	0.023	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.921	0.974	18.432	0.602	0.602	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.795	0.883	24.220	0.292	0.292	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.016	0.017	26.942	0.020	0.020	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.017	0.016	27.053	0.016	0.016	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.030	-0.010	22.313	0.006	0.006	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.831	0.892	22.515	0.255	0.255	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.786	0.897	19.306	0.273	0.273	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.007	0.007	16.100	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.031	-0.016	12.037	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.827	-0.872	9.783	-1.374	-1.374	0.000	0.000	0.000	0.000
298	A	298	TYR	0	-0.060	-0.077	5.696	-0.042	-0.042	0.000	0.000	0.000	0.000
299	A	299	HIS	0	0.032	0.031	3.228	-0.870	-0.127	0.022	-0.333	-0.432	-0.001
300	A	300	ALA	0	-0.003	-0.014	1.876	-13.137	-14.449	10.085	-4.772	-4.000	-0.051
301	A	301	GLY	0	0.053	0.026	3.240	1.148	1.062	0.024	0.305	-0.244	-0.001
302	A	302	HIS	0	-0.057	-0.034	6.151	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.032	0.009	8.159	-0.074	-0.074	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.030	-0.048	2.386	-5.850	-10.346	12.357	-3.309	-4.552	0.017
305	A	305	ILE	0	0.052	0.027	2.600	-4.448	-2.747	0.677	-0.995	-1.383	-0.014
306	A	306	LEU	0	-0.011	0.004	4.677	-0.361	-0.244	-0.001	-0.004	-0.111	0.000
307	A	307	ARG	1	0.906	0.957	2.624	-5.425	-4.311	1.052	-0.437	-1.728	0.000
308	A	308	VAL	0	0.003	0.012	2.421	-2.249	-0.947	2.825	-1.070	-3.057	-0.007
309	A	309	PRO	0	0.004	-0.020	3.947	0.224	0.368	0.008	-0.007	-0.146	0.000
310	A	310	LYS	1	0.851	0.915	7.120	0.819	0.819	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.049	0.034	7.223	0.042	0.042	0.000	0.000	0.000	0.000
312	A	312	SER	0	0.037	-0.001	9.565	0.051	0.051	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.004	-0.004	11.797	0.056	0.056	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.711	-0.815	11.561	-0.782	-0.782	0.000	0.000	0.000	0.000
315	A	315	ILE	0	0.000	0.012	13.078	0.030	0.030	0.000	0.000	0.000	0.000
316	A	316	TYR	0	-0.009	-0.005	15.896	0.040	0.040	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.940	-0.978	16.517	-0.381	-0.381	0.000	0.000	0.000	0.000
318	A	318	PHE	0	-0.044	-0.020	18.177	0.014	0.014	0.000	0.000	0.000	0.000
319	A	319	PHE	0	0.007	0.009	19.894	0.027	0.027	0.000	0.000	0.000	0.000
320	A	320	MET	0	-0.010	-0.006	21.802	0.028	0.028	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.072	-0.023	21.779	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	CYS	0	0.005	-0.005	23.867	0.023	0.023	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.011	0.019	24.448	-0.017	-0.017	0.000	0.000	0.000	0.000

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