FMO DATABASE

FMODB ID: 7666K

Calculation Name: 4EW6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EW6

Chain ID: A

ChEMBL ID:

UniProt ID: Q2KA75

Base Structure: X-ray

Registration Date: 2023-09-21

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4421422.488846
FMO2-HF: Nuclear repulsion	4303174.160367
FMO2-HF: Total energy	-118248.328479
FMO2-MP2: Total energy	-118598.712341

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:-4:TYR)

Summations of interaction energy for fragment #1(A:-4:TYR)

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.
-17.012	-18.544	14.135	-5.965	-6.639	-0.034

Interaction energy analysis for fragmet #1(A:-4:TYR)

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 : -0.003

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	-2	GLN	0	-0.012	0.009	1.692	-19.030	-20.572	14.084	-6.267	-6.275	-0.035
4	A	-1	SER	0	0.007	0.007	3.461	1.949	1.959	0.051	0.302	-0.364	0.001
5	A	1	MET	0	0.066	0.056	6.053	-0.689	-0.689	0.000	0.000	0.000	0.000
6	A	2	SER	0	0.024	0.027	9.113	0.151	0.151	0.000	0.000	0.000	0.000
7	A	3	PRO	0	-0.044	-0.028	12.538	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	4	ILE	0	0.002	0.011	15.793	0.019	0.019	0.000	0.000	0.000	0.000
9	A	5	ASN	0	-0.046	-0.032	17.634	0.093	0.093	0.000	0.000	0.000	0.000
10	A	6	LEU	0	-0.017	-0.003	20.790	0.027	0.027	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.043	0.019	23.691	0.020	0.020	0.000	0.000	0.000	0.000
12	A	8	ILE	0	-0.017	-0.015	27.450	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	9	VAL	0	0.049	0.014	30.553	0.011	0.011	0.000	0.000	0.000	0.000
14	A	10	GLY	0	0.017	0.007	33.656	0.003	0.003	0.000	0.000	0.000	0.000
15	A	11	VAL	0	-0.047	-0.026	35.925	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	12	GLY	0	0.057	0.018	38.184	0.008	0.008	0.000	0.000	0.000	0.000
17	A	13	LYS	1	0.806	0.890	38.730	0.157	0.157	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.138	0.064	34.895	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	15	VAL	0	-0.009	-0.001	33.457	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.969	0.978	33.653	0.161	0.161	0.000	0.000	0.000	0.000
21	A	17	ASP	-1	-0.814	-0.893	35.003	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	18	GLN	0	0.027	0.014	32.451	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	19	HIS	1	0.767	0.879	29.650	0.264	0.264	0.000	0.000	0.000	0.000
24	A	20	LEU	0	0.033	0.015	28.811	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	21	PRO	0	-0.005	-0.001	28.715	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	22	SER	0	-0.001	-0.016	26.514	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	23	ILE	0	-0.021	-0.011	23.967	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	24	ALA	0	-0.035	-0.008	23.733	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	25	LYS	1	0.905	0.953	23.816	0.333	0.333	0.000	0.000	0.000	0.000
30	A	26	ASN	0	0.009	0.013	19.233	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	27	ALA	0	0.052	0.021	16.804	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	28	ASN	0	-0.042	-0.018	14.615	-0.202	-0.202	0.000	0.000	0.000	0.000
33	A	29	PHE	0	-0.004	0.001	16.594	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	30	LYS	1	0.929	0.963	19.523	0.495	0.495	0.000	0.000	0.000	0.000
35	A	31	LEU	0	-0.018	0.006	21.262	0.009	0.009	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.041	-0.011	23.393	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	33	ALA	0	0.040	0.022	26.115	0.025	0.025	0.000	0.000	0.000	0.000
38	A	34	THR	0	-0.037	-0.028	29.596	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	35	ALA	0	0.050	0.020	32.540	0.008	0.008	0.000	0.000	0.000	0.000
40	A	36	SER	0	-0.011	-0.013	35.143	0.005	0.005	0.000	0.000	0.000	0.000
41	A	37	ARG	1	0.912	0.952	38.608	0.157	0.157	0.000	0.000	0.000	0.000
42	A	38	HIS	0	0.001	0.003	41.434	0.008	0.008	0.000	0.000	0.000	0.000
43	A	39	GLY	0	-0.003	-0.005	40.185	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	THR	0	-0.013	0.000	36.670	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	41	VAL	0	0.000	-0.009	31.778	0.002	0.002	0.000	0.000	0.000	0.000
46	A	42	GLU	-1	-0.901	-0.947	34.203	-0.196	-0.196	0.000	0.000	0.000	0.000
47	A	43	GLY	0	-0.015	-0.011	31.858	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	44	VAL	0	-0.073	-0.023	28.934	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	45	ASN	0	-0.009	0.001	29.815	0.027	0.027	0.000	0.000	0.000	0.000
50	A	46	SER	0	-0.035	-0.029	32.085	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	47	TYR	0	-0.025	-0.028	31.594	0.018	0.018	0.000	0.000	0.000	0.000
52	A	48	THR	0	0.012	-0.012	36.636	0.002	0.002	0.000	0.000	0.000	0.000
53	A	49	THR	0	-0.065	-0.056	38.019	0.008	0.008	0.000	0.000	0.000	0.000
54	A	50	ILE	0	0.038	0.016	31.761	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	51	GLU	-1	-0.773	-0.866	33.517	-0.201	-0.201	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.033	0.017	34.384	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	53	MET	0	-0.025	-0.003	30.412	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	54	LEU	0	-0.063	-0.036	28.696	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	55	ASP	-1	-0.930	-0.952	29.999	-0.223	-0.223	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.057	-0.022	31.692	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	57	GLU	-1	-0.822	-0.875	27.357	-0.335	-0.335	0.000	0.000	0.000	0.000
62	A	58	PRO	0	0.016	0.006	25.738	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	59	SER	0	-0.016	-0.020	22.406	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	60	ILE	0	-0.017	0.000	21.754	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	61	ASP	-1	-0.797	-0.875	18.473	-0.723	-0.723	0.000	0.000	0.000	0.000
66	A	62	ALA	0	-0.029	-0.021	21.062	0.018	0.018	0.000	0.000	0.000	0.000
67	A	63	VAL	0	0.030	0.010	23.145	0.015	0.015	0.000	0.000	0.000	0.000
68	A	64	SER	0	-0.021	-0.001	26.743	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	65	LEU	0	0.023	0.027	28.867	0.015	0.015	0.000	0.000	0.000	0.000
70	A	66	CYS	0	-0.032	-0.033	32.010	0.003	0.003	0.000	0.000	0.000	0.000
71	A	67	MET	0	-0.027	0.009	34.361	0.014	0.014	0.000	0.000	0.000	0.000
72	A	68	PRO	0	0.067	0.032	37.584	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	69	PRO	0	0.032	0.004	38.913	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	70	GLN	0	0.005	0.000	39.965	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	TYR	0	-0.002	0.003	40.040	0.001	0.001	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.744	0.879	34.121	0.201	0.201	0.000	0.000	0.000	0.000
77	A	73	TYR	0	0.012	-0.012	36.105	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	74	GLU	-1	-0.825	-0.918	36.587	-0.164	-0.164	0.000	0.000	0.000	0.000
79	A	75	ALA	0	-0.044	-0.021	34.635	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	76	ALA	0	0.028	0.002	32.059	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	77	TYR	0	0.045	0.018	31.862	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	78	LYS	1	0.805	0.895	32.916	0.172	0.172	0.000	0.000	0.000	0.000
83	A	79	ALA	0	0.003	-0.001	28.831	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	80	LEU	0	0.016	0.015	27.320	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	81	VAL	0	-0.011	0.002	28.550	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	82	ALA	0	-0.049	-0.020	28.631	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	83	GLY	0	-0.001	0.001	25.284	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	84	LYS	1	0.794	0.906	23.556	0.375	0.375	0.000	0.000	0.000	0.000
89	A	85	HIS	0	0.080	0.042	18.533	0.059	0.059	0.000	0.000	0.000	0.000
90	A	86	VAL	0	-0.020	-0.026	23.612	0.009	0.009	0.000	0.000	0.000	0.000
91	A	87	PHE	0	0.002	0.007	25.702	0.012	0.012	0.000	0.000	0.000	0.000
92	A	88	LEU	0	-0.021	-0.015	27.697	0.014	0.014	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.766	-0.840	31.397	-0.240	-0.240	0.000	0.000	0.000	0.000
94	A	90	LYS	1	0.854	0.943	33.708	0.167	0.167	0.000	0.000	0.000	0.000
95	A	91	PRO	0	-0.030	-0.018	35.982	0.005	0.005	0.000	0.000	0.000	0.000
96	A	92	PRO	0	0.063	0.026	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	93	GLY	0	0.007	-0.007	35.291	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	94	ALA	0	-0.047	-0.028	38.446	0.003	0.003	0.000	0.000	0.000	0.000
99	A	95	THR	0	-0.049	-0.048	41.596	0.008	0.008	0.000	0.000	0.000	0.000
100	A	96	LEU	0	0.027	-0.006	39.366	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	97	SER	0	0.009	0.001	38.838	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.775	-0.846	38.460	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	99	VAL	0	-0.011	-0.003	33.877	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	100	ALA	0	0.054	0.027	34.258	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	101	ASP	-1	-0.850	-0.901	34.928	-0.168	-0.168	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.006	-0.008	32.648	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	103	GLU	-1	-0.915	-0.966	29.784	-0.224	-0.224	0.000	0.000	0.000	0.000
108	A	104	ALA	0	-0.032	-0.011	30.102	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	105	LEU	0	-0.035	-0.012	30.574	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	106	ALA	0	0.009	-0.005	27.078	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	107	ASN	0	0.008	-0.002	26.091	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	108	LYS	1	0.879	0.951	26.397	0.185	0.185	0.000	0.000	0.000	0.000
113	A	109	GLN	0	-0.063	-0.039	26.257	0.013	0.013	0.000	0.000	0.000	0.000
114	A	110	GLY	0	-0.047	-0.007	22.542	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.035	-0.008	21.459	-0.046	-0.046	0.000	0.000	0.000	0.000
116	A	112	SER	0	0.004	-0.038	20.648	0.010	0.010	0.000	0.000	0.000	0.000
117	A	113	LEU	0	-0.009	0.010	22.966	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.014	-0.023	25.096	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	115	ALA	0	-0.009	-0.006	27.106	0.009	0.009	0.000	0.000	0.000	0.000
120	A	116	SER	0	-0.066	-0.036	29.449	0.003	0.003	0.000	0.000	0.000	0.000
121	A	117	TRP	0	0.041	-0.018	30.483	0.023	0.023	0.000	0.000	0.000	0.000
122	A	118	HIS	0	-0.023	-0.026	31.600	0.006	0.006	0.000	0.000	0.000	0.000
123	A	119	SER	0	0.046	0.005	32.332	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	120	ARG	1	0.742	0.866	30.537	0.208	0.208	0.000	0.000	0.000	0.000
125	A	121	TYR	0	-0.027	-0.027	26.020	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	122	ALA	0	0.024	0.023	29.903	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	123	PRO	0	-0.047	-0.022	29.921	0.002	0.002	0.000	0.000	0.000	0.000
128	A	124	ALA	0	0.014	0.023	30.360	0.002	0.002	0.000	0.000	0.000	0.000
129	A	125	VAL	0	-0.012	0.001	31.487	0.012	0.012	0.000	0.000	0.000	0.000
130	A	126	GLU	-1	-0.745	-0.873	26.480	-0.197	-0.197	0.000	0.000	0.000	0.000
131	A	127	ALA	0	-0.005	0.012	29.516	0.010	0.010	0.000	0.000	0.000	0.000
132	A	128	ALA	0	0.025	0.006	31.008	0.012	0.012	0.000	0.000	0.000	0.000
133	A	129	LYS	1	0.825	0.904	27.674	0.200	0.200	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.029	-0.012	29.105	0.008	0.008	0.000	0.000	0.000	0.000
135	A	131	PHE	0	0.014	-0.004	31.064	0.011	0.011	0.000	0.000	0.000	0.000
136	A	132	LEU	0	-0.036	-0.032	34.416	0.010	0.010	0.000	0.000	0.000	0.000
137	A	133	ALA	0	-0.019	0.004	32.084	0.005	0.005	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.062	-0.022	33.019	0.006	0.006	0.000	0.000	0.000	0.000
139	A	135	THR	0	-0.021	-0.009	35.042	0.006	0.006	0.000	0.000	0.000	0.000
140	A	136	THR	0	-0.009	-0.003	38.833	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	137	ILE	0	0.013	-0.003	39.405	0.001	0.001	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.840	0.915	43.766	0.047	0.047	0.000	0.000	0.000	0.000
143	A	139	SER	0	0.034	0.007	46.751	0.001	0.001	0.000	0.000	0.000	0.000
144	A	140	VAL	0	-0.007	0.000	42.884	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	141	HIS	0	-0.038	-0.012	45.928	0.002	0.002	0.000	0.000	0.000	0.000
146	A	142	VAL	0	-0.007	0.000	43.922	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	143	ILE	0	-0.013	-0.005	46.117	0.002	0.002	0.000	0.000	0.000	0.000
148	A	144	TRP	0	0.026	0.006	40.096	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	145	LYS	1	0.799	0.903	47.189	0.076	0.076	0.000	0.000	0.000	0.000
150	A	146	GLU	-1	-0.770	-0.875	46.709	-0.117	-0.117	0.000	0.000	0.000	0.000
151	A	147	ASP	-1	-0.789	-0.899	50.435	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	148	VAL	0	0.002	-0.003	51.528	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	149	ARG	1	0.810	0.908	52.245	0.076	0.076	0.000	0.000	0.000	0.000
154	A	150	HIS	0	-0.017	-0.003	48.733	0.001	0.001	0.000	0.000	0.000	0.000
155	A	151	TRP	0	-0.036	-0.023	45.936	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	152	HIS	1	0.793	0.895	45.355	0.119	0.119	0.000	0.000	0.000	0.000
157	A	153	PRO	0	0.051	0.034	49.778	0.003	0.003	0.000	0.000	0.000	0.000
158	A	154	ASN	0	-0.043	-0.046	52.096	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	155	GLN	0	0.017	0.039	47.993	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.770	-0.893	52.039	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	157	TRP	0	-0.031	-0.017	44.135	0.000	0.000	0.000	0.000	0.000	0.000
162	A	158	ILE	0	-0.013	-0.003	47.360	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	159	TRP	0	-0.009	-0.023	49.439	0.001	0.001	0.000	0.000	0.000	0.000
164	A	160	GLN	0	0.010	0.016	48.211	0.004	0.004	0.000	0.000	0.000	0.000
165	A	161	ALA	0	0.056	0.017	51.448	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	162	GLY	0	0.003	-0.001	48.239	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	163	GLY	0	-0.054	-0.018	46.642	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	164	LEU	0	-0.025	-0.019	43.127	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.077	0.041	47.659	0.003	0.003	0.000	0.000	0.000	0.000
170	A	166	VAL	0	-0.005	-0.005	48.123	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	167	PHE	0	0.000	-0.011	45.341	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	168	ASP	-1	-0.844	-0.915	43.001	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	169	PRO	0	0.000	0.026	42.649	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	170	GLY	0	0.035	0.006	42.933	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	171	ILE	0	-0.042	-0.023	39.268	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	172	ASN	0	-0.037	-0.033	37.743	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	173	ALA	0	0.060	0.053	38.715	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	174	LEU	0	-0.011	-0.005	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	175	SER	0	-0.077	-0.051	35.284	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	176	ILE	0	0.030	0.034	35.334	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.061	0.015	36.270	0.001	0.001	0.000	0.000	0.000	0.000
182	A	178	THR	0	-0.065	-0.038	35.736	0.006	0.006	0.000	0.000	0.000	0.000
183	A	179	HIS	0	-0.051	-0.034	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	180	ILE	0	-0.039	-0.019	33.287	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	LEU	0	0.005	0.007	35.410	0.008	0.008	0.000	0.000	0.000	0.000
186	A	182	PRO	0	0.001	-0.002	35.404	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.818	0.894	36.294	0.065	0.065	0.000	0.000	0.000	0.000
188	A	184	PRO	0	-0.017	0.005	37.900	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	185	VAL	0	0.038	0.009	39.804	0.006	0.006	0.000	0.000	0.000	0.000
190	A	186	PHE	0	-0.032	-0.024	42.667	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	187	ILE	0	0.003	0.010	45.443	0.004	0.004	0.000	0.000	0.000	0.000
192	A	188	THR	0	-0.045	-0.026	48.510	0.004	0.004	0.000	0.000	0.000	0.000
193	A	189	GLY	0	0.004	-0.005	51.862	0.004	0.004	0.000	0.000	0.000	0.000
194	A	190	ALA	0	0.038	0.025	51.776	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	191	VAL	0	-0.060	-0.024	53.829	0.004	0.004	0.000	0.000	0.000	0.000
196	A	192	LEU	0	0.017	0.015	51.738	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	193	GLU	-1	-0.802	-0.905	55.612	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	194	PHE	0	0.059	0.025	54.384	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	195	PRO	0	0.005	-0.003	57.272	0.004	0.004	0.000	0.000	0.000	0.000
200	A	196	GLU	-1	-0.952	-0.979	60.359	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.005	-0.005	60.744	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	198	ARG	1	0.791	0.867	56.231	0.082	0.082	0.000	0.000	0.000	0.000
203	A	199	ASP	-1	-0.916	-0.950	55.016	-0.081	-0.081	0.000	0.000	0.000	0.000
204	A	200	ALA	0	-0.029	-0.006	51.374	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	201	PRO	0	-0.030	-0.003	51.322	0.003	0.003	0.000	0.000	0.000	0.000
206	A	202	ILE	0	0.012	-0.009	52.742	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	203	ALA	0	0.007	-0.008	53.461	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	204	ALA	0	-0.023	-0.010	50.881	0.001	0.001	0.000	0.000	0.000	0.000
209	A	205	ASP	-1	-0.824	-0.876	52.525	-0.070	-0.070	0.000	0.000	0.000	0.000
210	A	206	ILE	0	-0.025	-0.016	48.290	0.001	0.001	0.000	0.000	0.000	0.000
211	A	207	HIS	0	-0.007	-0.013	50.516	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	PHE	0	-0.023	-0.022	44.788	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.925	0.971	47.744	0.062	0.062	0.000	0.000	0.000	0.000
214	A	210	ASP	-1	-0.774	-0.883	42.904	-0.075	-0.075	0.000	0.000	0.000	0.000
215	A	211	ALA	0	-0.040	-0.035	43.781	0.003	0.003	0.000	0.000	0.000	0.000
216	A	212	ASP	-1	-0.853	-0.898	43.334	-0.054	-0.054	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.030	-0.007	46.426	0.004	0.004	0.000	0.000	0.000	0.000
218	A	214	LEU	0	-0.035	-0.014	43.076	0.001	0.001	0.000	0.000	0.000	0.000
219	A	215	PRO	0	-0.043	-0.014	46.971	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	216	VAL	0	0.010	-0.005	44.111	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	HIS	0	-0.042	-0.028	47.410	0.000	0.000	0.000	0.000	0.000	0.000
222	A	218	ALA	0	-0.008	-0.013	46.793	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.781	-0.866	48.684	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	220	PHE	0	-0.019	-0.020	45.158	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	221	ASP	-1	-0.804	-0.899	50.208	-0.074	-0.074	0.000	0.000	0.000	0.000
226	A	222	TRP	0	-0.016	-0.026	47.878	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	223	ARG	1	0.756	0.847	53.285	0.072	0.072	0.000	0.000	0.000	0.000
228	A	224	GLN	0	-0.030	0.000	52.295	0.005	0.005	0.000	0.000	0.000	0.000
229	A	225	THR	0	-0.026	-0.020	53.754	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	226	GLY	0	0.012	0.023	55.481	0.001	0.001	0.000	0.000	0.000	0.000
231	A	227	LYS	1	0.828	0.902	47.025	0.084	0.084	0.000	0.000	0.000	0.000
232	A	228	GLN	0	0.062	0.041	48.061	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	229	SER	0	-0.048	-0.042	47.024	0.003	0.003	0.000	0.000	0.000	0.000
234	A	230	TRP	0	-0.026	-0.010	42.570	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.787	-0.890	42.250	-0.102	-0.102	0.000	0.000	0.000	0.000
236	A	232	ILE	0	-0.007	-0.006	39.537	0.001	0.001	0.000	0.000	0.000	0.000
237	A	233	VAL	0	0.023	0.022	42.358	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	234	ALA	0	0.027	0.006	41.688	0.000	0.000	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.812	-0.880	43.758	-0.056	-0.056	0.000	0.000	0.000	0.000
240	A	236	THR	0	0.021	0.000	40.990	0.002	0.002	0.000	0.000	0.000	0.000
241	A	237	ALA	0	-0.059	-0.028	43.603	0.003	0.003	0.000	0.000	0.000	0.000
242	A	238	ALA	0	-0.027	-0.004	40.638	0.004	0.004	0.000	0.000	0.000	0.000
243	A	239	GLY	0	0.023	-0.009	41.129	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	240	GLN	0	-0.044	-0.013	43.697	0.001	0.001	0.000	0.000	0.000	0.000
245	A	241	MET	0	-0.076	-0.017	37.752	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	242	VAL	0	0.029	0.018	41.523	0.000	0.000	0.000	0.000	0.000	0.000
247	A	243	LEU	0	0.013	0.016	35.745	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	244	SER	0	-0.017	-0.023	39.398	0.002	0.002	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.865	-0.932	39.339	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	246	GLY	0	0.020	0.005	39.078	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	247	GLY	0	0.002	-0.005	36.213	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	248	ALA	0	-0.021	-0.019	34.708	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	249	LYS	1	0.867	0.926	35.176	0.114	0.114	0.000	0.000	0.000	0.000
254	A	250	LEU	0	0.038	0.014	34.254	0.001	0.001	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.027	-0.019	37.678	0.002	0.002	0.000	0.000	0.000	0.000
256	A	252	ILE	0	0.032	0.026	35.905	0.001	0.001	0.000	0.000	0.000	0.000
257	A	253	ASP	-1	-0.778	-0.870	40.351	-0.045	-0.045	0.000	0.000	0.000	0.000
258	A	254	GLY	0	0.024	0.011	43.310	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	ARG	1	0.726	0.835	39.429	0.045	0.045	0.000	0.000	0.000	0.000
260	A	256	LEU	0	-0.021	-0.014	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	257	THR	0	0.000	0.015	34.258	0.001	0.001	0.000	0.000	0.000	0.000
262	A	258	PHE	0	-0.048	-0.048	32.023	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	259	ALA	0	0.001	0.019	30.968	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	260	GLU	-1	-0.921	-0.950	26.332	-0.216	-0.216	0.000	0.000	0.000	0.000
265	A	261	PRO	0	-0.016	-0.015	29.248	0.006	0.006	0.000	0.000	0.000	0.000
266	A	262	GLU	-1	-0.826	-0.914	30.572	-0.235	-0.235	0.000	0.000	0.000	0.000
267	A	263	GLN	0	0.043	0.016	26.561	-0.044	-0.044	0.000	0.000	0.000	0.000
268	A	264	GLU	-1	-0.749	-0.827	28.224	-0.226	-0.226	0.000	0.000	0.000	0.000
269	A	265	TYR	0	0.001	-0.031	28.984	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	266	PRO	0	-0.011	-0.008	26.064	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	267	SER	0	-0.014	-0.023	24.560	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	268	LEU	0	-0.031	0.014	24.513	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	269	TYR	0	0.027	-0.003	23.254	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	270	ARG	1	0.849	0.924	20.380	0.355	0.355	0.000	0.000	0.000	0.000
275	A	271	ARG	1	0.833	0.902	19.778	0.322	0.322	0.000	0.000	0.000	0.000
276	A	272	PHE	0	-0.004	-0.005	20.910	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	273	ALA	0	0.018	0.001	16.783	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	274	GLU	-1	-0.900	-0.930	16.359	-0.591	-0.591	0.000	0.000	0.000	0.000
279	A	275	ILE	0	-0.014	-0.018	16.639	-0.041	-0.041	0.000	0.000	0.000	0.000
280	A	276	ILE	0	0.012	0.026	16.251	0.002	0.002	0.000	0.000	0.000	0.000
281	A	277	LYS	1	0.816	0.881	7.899	2.112	2.112	0.000	0.000	0.000	0.000
282	A	278	ALA	0	-0.022	-0.007	13.208	-0.057	-0.057	0.000	0.000	0.000	0.000
283	A	279	GLY	0	0.004	0.020	15.558	0.070	0.070	0.000	0.000	0.000	0.000
284	A	280	LYS	1	0.821	0.893	17.500	0.509	0.509	0.000	0.000	0.000	0.000
285	A	281	SER	0	0.075	0.051	20.892	-0.036	-0.036	0.000	0.000	0.000	0.000
286	A	282	ASP	-1	-0.903	-0.934	24.319	-0.302	-0.302	0.000	0.000	0.000	0.000
287	A	283	VAL	0	0.041	0.011	26.249	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	284	ASP	-1	-0.726	-0.841	29.969	-0.162	-0.162	0.000	0.000	0.000	0.000
289	A	285	VAL	0	0.025	0.006	32.169	0.002	0.002	0.000	0.000	0.000	0.000
290	A	286	ALA	0	-0.028	-0.014	35.489	0.010	0.010	0.000	0.000	0.000	0.000
291	A	287	PRO	0	-0.007	0.004	35.617	0.010	0.010	0.000	0.000	0.000	0.000
292	A	288	LEU	0	0.057	0.012	38.261	0.006	0.006	0.000	0.000	0.000	0.000
293	A	289	ARG	1	0.916	0.973	36.947	0.137	0.137	0.000	0.000	0.000	0.000
294	A	290	HIS	0	0.041	0.022	39.723	0.010	0.010	0.000	0.000	0.000	0.000
295	A	291	VAL	0	-0.003	0.003	42.827	0.006	0.006	0.000	0.000	0.000	0.000
296	A	292	ALA	0	-0.018	-0.009	44.073	0.005	0.005	0.000	0.000	0.000	0.000
297	A	293	ASP	-1	-0.876	-0.954	44.608	-0.097	-0.097	0.000	0.000	0.000	0.000
298	A	294	ALA	0	-0.005	-0.011	47.161	0.006	0.006	0.000	0.000	0.000	0.000
299	A	295	PHE	0	-0.072	-0.043	47.794	0.005	0.005	0.000	0.000	0.000	0.000
300	A	296	MET	0	-0.070	-0.021	47.848	0.004	0.004	0.000	0.000	0.000	0.000
301	A	297	LEU	0	-0.017	-0.007	50.078	0.004	0.004	0.000	0.000	0.000	0.000
302	A	298	GLY	0	0.012	0.017	53.195	0.003	0.003	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.901	0.949	54.470	0.062	0.062	0.000	0.000	0.000	0.000
304	A	300	ARG	1	0.876	0.937	56.828	0.075	0.075	0.000	0.000	0.000	0.000
305	A	301	LYS	1	0.840	0.928	58.850	0.062	0.062	0.000	0.000	0.000	0.000
306	A	302	PHE	0	0.026	0.023	60.363	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	303	VAL	0	-0.059	-0.022	60.419	0.003	0.003	0.000	0.000	0.000	0.000
308	A	304	GLU	-1	-0.855	-0.920	61.298	-0.065	-0.065	0.000	0.000	0.000	0.000
309	A	305	ALA	0	0.050	0.035	62.981	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	306	PHE	0	0.041	0.014	56.148	0.000	0.000	0.000	0.000	0.000	0.000
311	A	307	HIS	0	0.013	0.019	60.179	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:TYR)