FMO DATABASE

FMODB ID: 98882

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	OptH
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	-4409110.244262
FMO2-HF: Nuclear repulsion	4290865.162282
FMO2-HF: Total energy	-118245.08198
FMO2-MP2: Total energy	-118595.576381

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.
-4.997	-0.263	0.343	-2.197	-2.881	0.001

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 : 0.008

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	0.032	0.017	3.216	-5.532	-0.798	0.343	-2.197	-2.881	0.001
4	A	-1	SER	0	-0.034	-0.012	5.409	0.834	0.834	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.007	-0.009	7.758	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	2	SER	0	0.007	0.009	10.826	0.041	0.041	0.000	0.000	0.000	0.000
7	A	3	PRO	0	-0.046	-0.032	13.885	0.006	0.006	0.000	0.000	0.000	0.000
8	A	4	ILE	0	0.016	0.011	17.282	0.003	0.003	0.000	0.000	0.000	0.000
9	A	5	ASN	0	-0.029	-0.015	19.122	0.031	0.031	0.000	0.000	0.000	0.000
10	A	6	LEU	0	-0.034	-0.017	22.185	0.021	0.021	0.000	0.000	0.000	0.000
11	A	7	ALA	0	0.043	0.021	25.252	0.009	0.009	0.000	0.000	0.000	0.000
12	A	8	ILE	0	-0.037	-0.027	28.934	0.002	0.002	0.000	0.000	0.000	0.000
13	A	9	VAL	0	0.058	0.027	31.870	0.008	0.008	0.000	0.000	0.000	0.000
14	A	10	GLY	0	0.005	0.004	34.945	0.003	0.003	0.000	0.000	0.000	0.000
15	A	11	VAL	0	-0.010	-0.009	37.330	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	12	GLY	0	0.033	0.003	39.766	0.005	0.005	0.000	0.000	0.000	0.000
17	A	13	LYS	1	0.849	0.900	40.200	0.116	0.116	0.000	0.000	0.000	0.000
18	A	14	ILE	0	0.126	0.078	36.284	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	15	VAL	0	-0.014	0.003	35.122	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	16	ARG	1	0.960	0.972	35.345	0.127	0.127	0.000	0.000	0.000	0.000
21	A	17	ASP	-1	-0.819	-0.906	36.580	-0.144	-0.144	0.000	0.000	0.000	0.000
22	A	18	GLN	0	0.042	0.018	33.599	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	19	HIS	1	0.761	0.881	31.207	0.195	0.195	0.000	0.000	0.000	0.000
24	A	20	LEU	0	0.045	0.021	30.577	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	21	PRO	0	0.000	0.008	30.233	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	22	SER	0	0.015	-0.009	27.864	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	23	ILE	0	-0.048	-0.024	25.704	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	24	ALA	0	-0.034	-0.012	25.338	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	25	LYS	1	0.921	0.962	24.976	0.233	0.233	0.000	0.000	0.000	0.000
30	A	26	ASN	0	-0.020	-0.005	20.862	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	27	ALA	0	0.056	0.024	18.051	0.000	0.000	0.000	0.000	0.000	0.000
32	A	28	ASN	0	-0.028	-0.012	15.875	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	29	PHE	0	0.007	0.023	18.222	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	30	LYS	1	0.960	0.990	21.029	0.442	0.442	0.000	0.000	0.000	0.000
35	A	31	LEU	0	-0.041	-0.018	22.763	0.008	0.008	0.000	0.000	0.000	0.000
36	A	32	VAL	0	-0.013	-0.010	24.260	0.005	0.005	0.000	0.000	0.000	0.000
37	A	33	ALA	0	0.039	0.025	27.294	0.016	0.016	0.000	0.000	0.000	0.000
38	A	34	THR	0	-0.035	-0.015	30.742	0.001	0.001	0.000	0.000	0.000	0.000
39	A	35	ALA	0	0.052	0.013	33.740	0.004	0.004	0.000	0.000	0.000	0.000
40	A	36	SER	0	0.001	-0.015	36.381	0.005	0.005	0.000	0.000	0.000	0.000
41	A	37	ARG	1	0.955	0.987	39.780	0.121	0.121	0.000	0.000	0.000	0.000
42	A	38	HIS	0	-0.029	-0.029	42.322	0.007	0.007	0.000	0.000	0.000	0.000
43	A	39	GLY	0	-0.007	-0.003	41.621	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	THR	0	-0.017	0.000	38.122	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	41	VAL	0	0.013	0.003	33.041	0.004	0.004	0.000	0.000	0.000	0.000
46	A	42	GLU	-1	-0.917	-0.964	35.540	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	43	GLY	0	-0.016	-0.005	33.509	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	44	VAL	0	-0.051	-0.008	30.372	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	45	ASN	0	-0.023	-0.022	31.468	0.021	0.021	0.000	0.000	0.000	0.000
50	A	46	SER	0	-0.036	-0.025	33.395	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	47	TYR	0	-0.008	-0.039	32.380	0.010	0.010	0.000	0.000	0.000	0.000
52	A	48	THR	0	0.001	-0.009	37.711	0.000	0.000	0.000	0.000	0.000	0.000
53	A	49	THR	0	-0.040	-0.030	39.373	0.003	0.003	0.000	0.000	0.000	0.000
54	A	50	ILE	0	0.060	0.025	33.013	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	51	GLU	-1	-0.830	-0.939	34.717	-0.154	-0.154	0.000	0.000	0.000	0.000
56	A	52	ALA	0	0.022	0.023	35.782	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	53	MET	0	-0.045	-0.017	31.656	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	54	LEU	0	-0.083	-0.042	30.076	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	55	ASP	-1	-0.937	-0.950	30.967	-0.183	-0.183	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.059	-0.030	32.129	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	57	GLU	-1	-0.809	-0.841	28.432	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	58	PRO	0	0.010	0.004	26.308	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	59	SER	0	-0.058	-0.037	22.585	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	60	ILE	0	-0.006	0.013	22.603	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	61	ASP	-1	-0.802	-0.890	19.929	-0.513	-0.513	0.000	0.000	0.000	0.000
66	A	62	ALA	0	-0.033	-0.022	22.576	0.015	0.015	0.000	0.000	0.000	0.000
67	A	63	VAL	0	0.029	0.013	24.834	0.004	0.004	0.000	0.000	0.000	0.000
68	A	64	SER	0	-0.009	0.012	28.224	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	LEU	0	-0.004	0.004	30.302	0.008	0.008	0.000	0.000	0.000	0.000
70	A	66	CYS	0	-0.028	-0.033	33.836	0.003	0.003	0.000	0.000	0.000	0.000
71	A	67	MET	0	-0.032	-0.001	36.233	0.009	0.009	0.000	0.000	0.000	0.000
72	A	68	PRO	0	0.049	0.026	39.289	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	69	PRO	0	0.050	0.006	40.653	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	70	GLN	0	0.019	0.016	41.700	0.003	0.003	0.000	0.000	0.000	0.000
75	A	71	TYR	0	-0.041	-0.027	41.697	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.840	0.935	36.070	0.145	0.145	0.000	0.000	0.000	0.000
77	A	73	TYR	0	0.014	-0.009	37.847	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	74	GLU	-1	-0.894	-0.958	37.818	-0.121	-0.121	0.000	0.000	0.000	0.000
79	A	75	ALA	0	-0.060	-0.028	36.314	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	76	ALA	0	0.034	-0.005	33.682	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	77	TYR	0	0.017	0.008	33.224	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	78	LYS	1	0.905	0.953	34.040	0.138	0.138	0.000	0.000	0.000	0.000
83	A	79	ALA	0	0.017	0.015	30.202	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	80	LEU	0	0.022	0.010	28.450	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	81	VAL	0	-0.031	-0.003	29.583	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	82	ALA	0	-0.058	-0.022	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	83	GLY	0	0.020	0.014	26.255	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	84	LYS	1	0.778	0.886	24.652	0.279	0.279	0.000	0.000	0.000	0.000
89	A	85	HIS	0	0.094	0.050	19.985	0.042	0.042	0.000	0.000	0.000	0.000
90	A	86	VAL	0	-0.024	-0.027	25.142	0.004	0.004	0.000	0.000	0.000	0.000
91	A	87	PHE	0	-0.010	0.003	27.145	0.007	0.007	0.000	0.000	0.000	0.000
92	A	88	LEU	0	-0.015	-0.023	29.204	0.008	0.008	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.749	-0.826	32.841	-0.174	-0.174	0.000	0.000	0.000	0.000
94	A	90	LYS	1	0.870	0.971	35.269	0.122	0.122	0.000	0.000	0.000	0.000
95	A	91	PRO	0	-0.034	-0.031	37.554	0.003	0.003	0.000	0.000	0.000	0.000
96	A	92	PRO	0	0.062	0.015	35.228	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	93	GLY	0	0.004	-0.008	37.013	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	94	ALA	0	-0.036	-0.003	39.983	0.003	0.003	0.000	0.000	0.000	0.000
99	A	95	THR	0	-0.020	0.000	43.118	0.005	0.005	0.000	0.000	0.000	0.000
100	A	96	LEU	0	0.041	-0.003	40.902	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	97	SER	0	0.010	-0.004	40.593	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	98	GLU	-1	-0.834	-0.917	40.284	-0.114	-0.114	0.000	0.000	0.000	0.000
103	A	99	VAL	0	0.012	0.002	35.766	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	100	ALA	0	0.005	0.010	36.035	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	101	ASP	-1	-0.835	-0.893	36.413	-0.116	-0.116	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.054	-0.030	33.968	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	103	GLU	-1	-0.915	-0.968	31.483	-0.146	-0.146	0.000	0.000	0.000	0.000
108	A	104	ALA	0	-0.030	-0.007	31.431	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	105	LEU	0	-0.031	-0.027	31.945	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	106	ALA	0	0.021	0.008	28.268	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	107	ASN	0	0.006	-0.002	27.365	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	108	LYS	1	0.865	0.944	27.316	0.125	0.125	0.000	0.000	0.000	0.000
113	A	109	GLN	0	-0.040	-0.023	27.477	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	110	GLY	0	-0.027	0.008	23.605	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.030	0.000	22.729	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	112	SER	0	-0.007	-0.020	22.088	0.009	0.009	0.000	0.000	0.000	0.000
117	A	113	LEU	0	-0.013	-0.007	24.414	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	114	PHE	0	-0.018	-0.022	26.722	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	115	ALA	0	0.006	0.011	28.735	0.004	0.004	0.000	0.000	0.000	0.000
120	A	116	SER	0	-0.063	-0.027	31.121	0.001	0.001	0.000	0.000	0.000	0.000
121	A	117	TRP	0	0.064	-0.005	32.092	0.015	0.015	0.000	0.000	0.000	0.000
122	A	118	HIS	0	-0.030	-0.026	32.627	0.001	0.001	0.000	0.000	0.000	0.000
123	A	119	SER	0	0.086	0.040	32.944	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	120	ARG	1	0.770	0.888	30.916	0.142	0.142	0.000	0.000	0.000	0.000
125	A	121	TYR	0	-0.022	-0.040	26.060	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	122	ALA	0	0.021	0.029	30.076	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	123	PRO	0	-0.033	-0.019	30.178	0.001	0.001	0.000	0.000	0.000	0.000
128	A	124	ALA	0	-0.013	0.009	30.400	0.000	0.000	0.000	0.000	0.000	0.000
129	A	125	VAL	0	-0.014	0.003	31.157	0.010	0.010	0.000	0.000	0.000	0.000
130	A	126	GLU	-1	-0.817	-0.933	26.538	-0.141	-0.141	0.000	0.000	0.000	0.000
131	A	127	ALA	0	-0.032	-0.001	29.603	0.008	0.008	0.000	0.000	0.000	0.000
132	A	128	ALA	0	0.034	0.013	31.186	0.010	0.010	0.000	0.000	0.000	0.000
133	A	129	LYS	1	0.955	0.990	28.396	0.117	0.117	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.033	-0.026	29.080	0.007	0.007	0.000	0.000	0.000	0.000
135	A	131	PHE	0	0.029	0.003	31.134	0.009	0.009	0.000	0.000	0.000	0.000
136	A	132	LEU	0	-0.009	-0.015	34.459	0.007	0.007	0.000	0.000	0.000	0.000
137	A	133	ALA	0	-0.027	0.008	32.568	0.004	0.004	0.000	0.000	0.000	0.000
138	A	134	SER	0	-0.076	-0.046	33.570	0.007	0.007	0.000	0.000	0.000	0.000
139	A	135	THR	0	0.017	0.006	35.502	0.001	0.001	0.000	0.000	0.000	0.000
140	A	136	THR	0	-0.050	0.000	39.219	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	137	ILE	0	0.011	-0.015	39.321	0.000	0.000	0.000	0.000	0.000	0.000
142	A	138	LYS	1	0.916	0.955	43.642	0.026	0.026	0.000	0.000	0.000	0.000
143	A	139	SER	0	-0.004	0.001	46.756	0.001	0.001	0.000	0.000	0.000	0.000
144	A	140	VAL	0	0.021	0.011	43.031	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	141	HIS	0	-0.042	-0.020	46.101	0.001	0.001	0.000	0.000	0.000	0.000
146	A	142	VAL	0	-0.023	-0.018	43.871	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	143	ILE	0	-0.028	-0.020	46.318	0.002	0.002	0.000	0.000	0.000	0.000
148	A	144	TRP	0	0.051	0.020	40.576	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	145	LYS	1	0.880	0.947	47.448	0.054	0.054	0.000	0.000	0.000	0.000
150	A	146	GLU	-1	-0.827	-0.899	46.947	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	147	ASP	-1	-0.863	-0.935	50.544	-0.062	-0.062	0.000	0.000	0.000	0.000
152	A	148	VAL	0	0.025	0.001	51.865	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	149	ARG	1	0.887	0.928	52.534	0.055	0.055	0.000	0.000	0.000	0.000
154	A	150	HIS	0	-0.012	0.014	49.193	0.000	0.000	0.000	0.000	0.000	0.000
155	A	151	TRP	0	0.014	0.013	45.576	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	152	HIS	1	0.801	0.883	46.620	0.088	0.088	0.000	0.000	0.000	0.000
157	A	153	PRO	0	0.026	0.019	50.928	0.003	0.003	0.000	0.000	0.000	0.000
158	A	154	ASN	0	-0.055	-0.053	53.986	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	155	GLN	0	0.016	0.037	48.585	0.000	0.000	0.000	0.000	0.000	0.000
160	A	156	ASP	-1	-0.854	-0.927	53.628	-0.070	-0.070	0.000	0.000	0.000	0.000
161	A	157	TRP	0	-0.031	-0.017	45.963	0.001	0.001	0.000	0.000	0.000	0.000
162	A	158	ILE	0	-0.014	-0.006	49.239	0.001	0.001	0.000	0.000	0.000	0.000
163	A	159	TRP	0	-0.009	-0.014	51.349	0.002	0.002	0.000	0.000	0.000	0.000
164	A	160	GLN	0	0.029	0.026	49.566	0.002	0.002	0.000	0.000	0.000	0.000
165	A	161	ALA	0	0.064	0.027	53.219	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	162	GLY	0	-0.015	-0.015	49.963	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	163	GLY	0	-0.048	-0.020	48.305	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	164	LEU	0	-0.029	-0.019	45.003	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	165	GLY	0	0.090	0.056	49.425	0.002	0.002	0.000	0.000	0.000	0.000
170	A	166	VAL	0	0.004	-0.001	49.925	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	167	PHE	0	-0.016	-0.026	47.239	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	168	ASP	-1	-0.965	-0.952	45.193	-0.107	-0.107	0.000	0.000	0.000	0.000
173	A	169	PRO	0	0.044	0.012	44.037	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	170	GLY	0	0.023	0.009	43.706	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	171	ILE	0	-0.024	-0.019	40.757	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	172	ASN	0	0.013	0.005	39.137	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	173	ALA	0	0.050	0.054	39.018	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	174	LEU	0	-0.003	-0.004	40.353	0.000	0.000	0.000	0.000	0.000	0.000
179	A	175	SER	0	-0.067	-0.051	36.248	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	176	ILE	0	0.034	0.032	35.307	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	177	VAL	0	0.032	0.005	36.470	0.001	0.001	0.000	0.000	0.000	0.000
182	A	178	THR	0	-0.065	-0.042	36.014	0.005	0.005	0.000	0.000	0.000	0.000
183	A	179	HIS	0	-0.088	-0.044	29.056	0.005	0.005	0.000	0.000	0.000	0.000
184	A	180	ILE	0	-0.072	-0.024	33.566	0.002	0.002	0.000	0.000	0.000	0.000
185	A	181	LEU	0	-0.022	-0.016	35.554	0.006	0.006	0.000	0.000	0.000	0.000
186	A	182	PRO	0	0.021	0.016	35.825	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	183	ARG	1	0.891	0.951	36.480	0.036	0.036	0.000	0.000	0.000	0.000
188	A	184	PRO	0	-0.010	-0.002	37.876	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	185	VAL	0	0.020	0.014	40.273	0.005	0.005	0.000	0.000	0.000	0.000
190	A	186	PHE	0	-0.027	-0.028	43.691	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	187	ILE	0	0.025	0.025	46.558	0.003	0.003	0.000	0.000	0.000	0.000
192	A	188	THR	0	-0.086	-0.033	49.562	0.003	0.003	0.000	0.000	0.000	0.000
193	A	189	GLY	0	0.010	-0.008	52.684	0.002	0.002	0.000	0.000	0.000	0.000
194	A	190	ALA	0	0.047	0.029	52.934	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	191	VAL	0	-0.078	-0.027	54.934	0.002	0.002	0.000	0.000	0.000	0.000
196	A	192	LEU	0	0.036	0.010	53.240	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	193	GLU	-1	-0.887	-0.958	56.876	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	194	PHE	0	0.071	0.035	56.248	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	195	PRO	0	-0.010	-0.016	58.880	0.002	0.002	0.000	0.000	0.000	0.000
200	A	196	GLU	-1	-0.963	-0.976	62.053	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	197	ASN	0	-0.014	0.022	61.931	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	198	ARG	1	0.846	0.889	57.781	0.062	0.062	0.000	0.000	0.000	0.000
203	A	199	ASP	-1	-0.883	-0.952	56.776	-0.060	-0.060	0.000	0.000	0.000	0.000
204	A	200	ALA	0	-0.052	-0.025	53.318	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	201	PRO	0	-0.015	0.000	53.151	0.002	0.002	0.000	0.000	0.000	0.000
206	A	202	ILE	0	-0.002	-0.013	54.310	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	203	ALA	0	0.013	-0.012	54.005	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	204	ALA	0	-0.019	-0.005	51.788	0.001	0.001	0.000	0.000	0.000	0.000
209	A	205	ASP	-1	-0.858	-0.901	53.166	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	206	ILE	0	-0.030	-0.027	49.302	0.001	0.001	0.000	0.000	0.000	0.000
211	A	207	HIS	0	0.050	0.028	50.945	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	PHE	0	0.003	-0.020	45.951	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.932	0.968	48.129	0.039	0.039	0.000	0.000	0.000	0.000
214	A	210	ASP	-1	-0.774	-0.882	43.386	-0.046	-0.046	0.000	0.000	0.000	0.000
215	A	211	ALA	0	-0.048	-0.038	44.506	0.002	0.002	0.000	0.000	0.000	0.000
216	A	212	ASP	-1	-0.922	-0.952	43.627	-0.029	-0.029	0.000	0.000	0.000	0.000
217	A	213	GLY	0	-0.056	-0.026	46.988	0.002	0.002	0.000	0.000	0.000	0.000
218	A	214	LEU	0	-0.013	0.000	43.336	0.001	0.001	0.000	0.000	0.000	0.000
219	A	215	PRO	0	-0.045	-0.018	47.379	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	216	VAL	0	0.002	-0.006	44.774	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	HIS	0	-0.045	-0.029	47.829	0.001	0.001	0.000	0.000	0.000	0.000
222	A	218	ALA	0	0.007	-0.001	47.386	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	219	GLU	-1	-0.860	-0.908	49.179	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	220	PHE	0	-0.038	-0.024	45.796	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	221	ASP	-1	-0.836	-0.938	50.717	-0.053	-0.053	0.000	0.000	0.000	0.000
226	A	222	TRP	0	-0.038	-0.025	49.127	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	223	ARG	1	0.884	0.916	53.640	0.053	0.053	0.000	0.000	0.000	0.000
228	A	224	GLN	0	-0.009	0.015	52.468	0.004	0.004	0.000	0.000	0.000	0.000
229	A	225	THR	0	-0.009	-0.013	53.837	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	226	GLY	0	-0.010	0.013	55.825	0.000	0.000	0.000	0.000	0.000	0.000
231	A	227	LYS	1	0.948	0.961	49.357	0.053	0.053	0.000	0.000	0.000	0.000
232	A	228	GLN	0	0.023	0.006	48.066	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	229	SER	0	-0.062	-0.047	47.497	0.002	0.002	0.000	0.000	0.000	0.000
234	A	230	TRP	0	0.007	0.024	42.948	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	231	ASP	-1	-0.816	-0.921	42.738	-0.070	-0.070	0.000	0.000	0.000	0.000
236	A	232	ILE	0	-0.029	-0.007	39.729	0.000	0.000	0.000	0.000	0.000	0.000
237	A	233	VAL	0	0.017	0.014	42.443	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	234	ALA	0	0.033	0.020	42.023	0.001	0.001	0.000	0.000	0.000	0.000
239	A	235	GLU	-1	-0.876	-0.930	44.078	-0.037	-0.037	0.000	0.000	0.000	0.000
240	A	236	THR	0	0.031	0.019	41.117	0.001	0.001	0.000	0.000	0.000	0.000
241	A	237	ALA	0	-0.076	-0.055	44.020	0.002	0.002	0.000	0.000	0.000	0.000
242	A	238	ALA	0	-0.016	0.014	40.721	0.003	0.003	0.000	0.000	0.000	0.000
243	A	239	GLY	0	-0.008	-0.027	41.383	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	240	GLN	0	-0.012	0.001	43.580	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	241	MET	0	-0.063	0.004	38.151	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	242	VAL	0	0.052	0.029	41.620	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	243	LEU	0	0.001	0.006	36.048	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	244	SER	0	0.024	0.009	39.938	0.001	0.001	0.000	0.000	0.000	0.000
249	A	245	GLU	-1	-0.984	-1.005	39.581	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	246	GLY	0	0.019	0.006	39.218	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	247	GLY	0	0.001	-0.004	36.221	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	248	ALA	0	0.004	0.005	34.989	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	249	LYS	1	0.957	0.969	35.270	0.083	0.083	0.000	0.000	0.000	0.000
254	A	250	LEU	0	0.057	0.024	34.647	0.002	0.002	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.029	-0.027	37.663	0.004	0.004	0.000	0.000	0.000	0.000
256	A	252	ILE	0	0.019	0.017	35.892	0.001	0.001	0.000	0.000	0.000	0.000
257	A	253	ASP	-1	-0.883	-0.932	40.471	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	254	GLY	0	0.004	-0.012	43.153	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	ARG	1	0.818	0.913	39.166	0.027	0.027	0.000	0.000	0.000	0.000
260	A	256	LEU	0	0.029	-0.008	39.170	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	257	THR	0	0.013	0.048	34.192	0.002	0.002	0.000	0.000	0.000	0.000
262	A	258	PHE	0	-0.077	-0.066	31.905	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	259	ALA	0	-0.035	-0.005	30.458	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	260	GLU	-1	-0.923	-0.953	26.691	-0.160	-0.160	0.000	0.000	0.000	0.000
265	A	261	PRO	0	-0.039	-0.026	29.244	0.006	0.006	0.000	0.000	0.000	0.000
266	A	262	GLU	-1	-0.883	-0.952	30.534	-0.169	-0.169	0.000	0.000	0.000	0.000
267	A	263	GLN	0	0.032	0.009	26.528	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	264	GLU	-1	-0.808	-0.886	28.407	-0.165	-0.165	0.000	0.000	0.000	0.000
269	A	265	TYR	0	-0.018	-0.056	29.193	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	266	PRO	0	-0.015	-0.009	25.943	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	267	SER	0	-0.022	-0.026	24.580	-0.035	-0.035	0.000	0.000	0.000	0.000
272	A	268	LEU	0	-0.026	0.015	25.019	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	269	TYR	0	0.014	-0.002	24.671	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	270	ARG	1	0.892	0.959	20.271	0.275	0.275	0.000	0.000	0.000	0.000
275	A	271	ARG	1	0.854	0.918	21.215	0.233	0.233	0.000	0.000	0.000	0.000
276	A	272	PHE	0	0.007	0.001	22.556	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	273	ALA	0	0.001	-0.013	18.494	-0.018	-0.018	0.000	0.000	0.000	0.000
278	A	274	GLU	-1	-0.909	-0.934	18.075	-0.398	-0.398	0.000	0.000	0.000	0.000
279	A	275	ILE	0	-0.028	-0.021	18.303	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	276	ILE	0	0.013	0.029	17.611	0.008	0.008	0.000	0.000	0.000	0.000
281	A	277	LYS	1	0.912	0.961	9.952	0.950	0.950	0.000	0.000	0.000	0.000
282	A	278	ALA	0	-0.052	-0.033	14.949	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	279	GLY	0	0.004	0.016	17.139	0.041	0.041	0.000	0.000	0.000	0.000
284	A	280	LYS	1	0.876	0.938	19.075	0.254	0.254	0.000	0.000	0.000	0.000
285	A	281	SER	0	0.095	0.046	22.428	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	282	ASP	-1	-0.933	-0.953	25.765	-0.198	-0.198	0.000	0.000	0.000	0.000
287	A	283	VAL	0	0.051	0.017	27.786	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	284	ASP	-1	-0.736	-0.847	31.447	-0.110	-0.110	0.000	0.000	0.000	0.000
289	A	285	VAL	0	0.033	-0.002	33.725	0.000	0.000	0.000	0.000	0.000	0.000
290	A	286	ALA	0	-0.028	-0.008	37.053	0.007	0.007	0.000	0.000	0.000	0.000
291	A	287	PRO	0	0.006	0.006	37.377	0.006	0.006	0.000	0.000	0.000	0.000
292	A	288	LEU	0	0.062	0.013	40.079	0.003	0.003	0.000	0.000	0.000	0.000
293	A	289	ARG	1	0.937	0.962	38.322	0.091	0.091	0.000	0.000	0.000	0.000
294	A	290	HIS	0	0.029	0.025	41.710	0.006	0.006	0.000	0.000	0.000	0.000
295	A	291	VAL	0	-0.003	0.000	44.504	0.004	0.004	0.000	0.000	0.000	0.000
296	A	292	ALA	0	-0.009	-0.011	45.885	0.004	0.004	0.000	0.000	0.000	0.000
297	A	293	ASP	-1	-0.870	-0.939	46.639	-0.064	-0.064	0.000	0.000	0.000	0.000
298	A	294	ALA	0	-0.011	-0.012	49.088	0.004	0.004	0.000	0.000	0.000	0.000
299	A	295	PHE	0	-0.089	-0.051	49.777	0.003	0.003	0.000	0.000	0.000	0.000
300	A	296	MET	0	-0.073	-0.017	49.675	0.002	0.002	0.000	0.000	0.000	0.000
301	A	297	LEU	0	-0.028	-0.022	52.485	0.003	0.003	0.000	0.000	0.000	0.000
302	A	298	GLY	0	-0.009	0.021	54.992	0.002	0.002	0.000	0.000	0.000	0.000
303	A	299	LYS	1	0.909	0.952	56.398	0.042	0.042	0.000	0.000	0.000	0.000
304	A	300	ARG	1	0.888	0.937	58.477	0.053	0.053	0.000	0.000	0.000	0.000
305	A	301	LYS	1	0.919	0.965	60.580	0.044	0.044	0.000	0.000	0.000	0.000
306	A	302	PHE	0	-0.008	-0.010	61.777	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	303	VAL	0	-0.081	-0.028	61.264	0.002	0.002	0.000	0.000	0.000	0.000
308	A	304	GLU	-1	-0.885	-0.938	63.843	-0.044	-0.044	0.000	0.000	0.000	0.000
309	A	305	ALA	0	0.043	0.044	64.660	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	306	PHE	0	0.010	-0.003	57.474	0.000	0.000	0.000	0.000	0.000	0.000
311	A	307	HIS	0	0.049	0.058	61.775	-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)