FMO DATABASE

FMODB ID: 76J7K

Calculation Name: 4H8S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H8S

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NEU8

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	382
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4463842.526437
FMO2-HF: Nuclear repulsion	4309502.301762
FMO2-HF: Total energy	-154340.224675
FMO2-MP2: Total energy	-154780.255837

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.
-1.466	0.962	0.212	-1.147	-1.494	0

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 : -0.022 / q_NPA : -0.027

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].
3	A	-2	GLN	0	-0.025	-0.019	2.771	-1.646	0.782	0.212	-1.147	-1.494
4	A	-1	SER	0	-0.005	-0.008	6.191	0.261	0.261	0.000	0.000	0.000
5	A	0	ASN	0	0.026	0.014	9.846	-0.033	-0.033	0.000	0.000	0.000
6	A	1	ALA	0	-0.008	0.003	12.611	0.034	0.034	0.000	0.000	0.000
7	A	2	PRO	0	-0.022	-0.020	16.447	0.011	0.011	0.000	0.000	0.000
8	A	3	ALA	0	-0.012	-0.002	18.184	0.009	0.009	0.000	0.000	0.000
9	A	4	VAL	0	-0.011	-0.013	20.659	-0.001	-0.001	0.000	0.000	0.000
10	A	5	ASP	-1	-0.915	-0.938	23.065	-0.055	-0.055	0.000	0.000	0.000
11	A	6	LYS	1	0.802	0.904	25.262	0.052	0.052	0.000	0.000	0.000
12	A	7	LEU	0	0.021	0.021	28.679	0.002	0.002	0.000	0.000	0.000
13	A	8	LEU	0	0.044	-0.001	28.541	-0.002	-0.002	0.000	0.000	0.000
14	A	9	LEU	0	0.011	0.012	32.119	-0.002	-0.002	0.000	0.000	0.000
15	A	10	GLU	-1	-0.870	-0.938	33.072	-0.043	-0.043	0.000	0.000	0.000
16	A	11	GLU	-1	-0.848	-0.903	32.086	-0.021	-0.021	0.000	0.000	0.000
17	A	12	ALA	0	-0.005	-0.010	36.253	0.003	0.003	0.000	0.000	0.000
18	A	13	LEU	0	-0.065	-0.030	38.436	0.003	0.003	0.000	0.000	0.000
19	A	14	GLN	0	-0.080	-0.048	37.412	0.002	0.002	0.000	0.000	0.000
20	A	15	ASP	-1	-0.821	-0.871	38.101	-0.002	-0.002	0.000	0.000	0.000
21	A	16	SER	0	0.030	0.030	33.942	0.003	0.003	0.000	0.000	0.000
22	A	17	PRO	0	0.038	0.006	34.744	0.000	0.000	0.000	0.000	0.000
23	A	18	GLN	0	0.029	0.012	29.923	0.001	0.001	0.000	0.000	0.000
24	A	19	THR	0	0.003	0.000	30.796	0.001	0.001	0.000	0.000	0.000
25	A	20	ARG	1	0.816	0.867	32.642	0.000	0.000	0.000	0.000	0.000
26	A	21	SER	0	-0.065	-0.032	29.954	0.002	0.002	0.000	0.000	0.000
27	A	22	LEU	0	0.032	0.009	26.485	0.002	0.002	0.000	0.000	0.000
28	A	23	LEU	0	-0.012	-0.013	29.450	-0.002	-0.002	0.000	0.000	0.000
29	A	24	SER	0	0.002	-0.001	31.525	0.000	0.000	0.000	0.000	0.000
30	A	25	VAL	0	-0.011	-0.003	26.117	0.002	0.002	0.000	0.000	0.000
31	A	26	PHE	0	-0.014	-0.011	27.708	-0.002	-0.002	0.000	0.000	0.000
32	A	27	GLU	-1	-0.854	-0.904	29.884	-0.004	-0.004	0.000	0.000	0.000
33	A	28	GLU	-1	-0.901	-0.940	28.846	0.020	0.020	0.000	0.000	0.000
34	A	29	ASP	-1	-0.832	-0.896	26.958	-0.025	-0.025	0.000	0.000	0.000
35	A	30	ALA	0	0.012	-0.002	28.904	-0.002	-0.002	0.000	0.000	0.000
36	A	31	GLY	0	0.024	0.018	32.408	-0.001	-0.001	0.000	0.000	0.000
37	A	32	THR	0	0.013	0.005	29.008	-0.002	-0.002	0.000	0.000	0.000
38	A	33	LEU	0	-0.007	0.007	30.546	-0.002	-0.002	0.000	0.000	0.000
39	A	34	THR	0	-0.057	-0.033	31.798	-0.002	-0.002	0.000	0.000	0.000
40	A	35	ASP	-1	-0.889	-0.935	33.821	0.000	0.000	0.000	0.000	0.000
41	A	36	TYR	0	-0.029	-0.021	30.472	-0.002	-0.002	0.000	0.000	0.000
42	A	37	THR	0	-0.023	-0.045	33.196	-0.002	-0.002	0.000	0.000	0.000
43	A	38	ASN	0	0.003	0.012	35.490	-0.003	-0.003	0.000	0.000	0.000
44	A	39	GLN	0	-0.044	-0.021	35.202	0.001	0.001	0.000	0.000	0.000
45	A	40	LEU	0	-0.002	0.001	32.690	-0.001	-0.001	0.000	0.000	0.000
46	A	41	LEU	0	0.038	0.016	36.123	-0.001	-0.001	0.000	0.000	0.000
47	A	42	GLN	0	0.022	0.017	39.467	0.000	0.000	0.000	0.000	0.000
48	A	43	ALA	0	-0.021	-0.013	37.747	0.000	0.000	0.000	0.000	0.000
49	A	44	MET	0	-0.014	-0.008	36.993	-0.001	-0.001	0.000	0.000	0.000
50	A	45	GLN	0	0.027	0.006	40.459	0.001	0.001	0.000	0.000	0.000
51	A	46	ARG	1	0.951	0.987	42.633	0.014	0.014	0.000	0.000	0.000
52	A	47	VAL	0	-0.010	-0.007	40.488	0.000	0.000	0.000	0.000	0.000
53	A	48	TYR	0	-0.005	0.008	43.644	0.000	0.000	0.000	0.000	0.000
54	A	49	GLY	0	0.014	0.001	46.097	0.000	0.000	0.000	0.000	0.000
55	A	50	ALA	0	-0.019	-0.014	46.361	0.001	0.001	0.000	0.000	0.000
56	A	51	GLN	0	0.015	0.019	46.003	0.001	0.001	0.000	0.000	0.000
57	A	52	ASN	0	-0.020	-0.021	49.024	0.001	0.001	0.000	0.000	0.000
58	A	53	GLU	-1	-0.895	-0.956	51.658	-0.013	-0.013	0.000	0.000	0.000
59	A	54	MET	0	0.033	0.032	51.401	0.001	0.001	0.000	0.000	0.000
60	A	55	CYS	0	-0.055	0.009	53.381	0.000	0.000	0.000	0.000	0.000
61	A	56	LEU	0	-0.001	-0.001	55.554	0.001	0.001	0.000	0.000	0.000
62	A	57	ALA	0	0.025	0.014	55.891	0.001	0.001	0.000	0.000	0.000
63	A	58	THR	0	-0.011	-0.031	55.771	0.000	0.000	0.000	0.000	0.000
64	A	59	GLN	0	-0.002	0.003	58.475	0.001	0.001	0.000	0.000	0.000
65	A	60	GLN	0	-0.069	-0.037	61.064	0.001	0.001	0.000	0.000	0.000
66	A	61	LEU	0	0.001	0.005	59.606	0.001	0.001	0.000	0.000	0.000
67	A	62	SER	0	0.000	-0.019	62.601	0.001	0.001	0.000	0.000	0.000
68	A	63	LYS	1	0.943	0.971	64.362	0.011	0.011	0.000	0.000	0.000
69	A	64	GLN	0	0.007	-0.004	65.951	0.001	0.001	0.000	0.000	0.000
70	A	65	LEU	0	-0.018	0.004	63.615	0.000	0.000	0.000	0.000	0.000
71	A	66	LEU	0	0.002	-0.004	67.925	0.000	0.000	0.000	0.000	0.000
72	A	67	ALA	0	-0.021	-0.013	70.458	0.000	0.000	0.000	0.000	0.000
73	A	68	TYR	0	-0.043	-0.049	71.857	0.000	0.000	0.000	0.000	0.000
74	A	69	GLU	-1	-0.807	-0.895	73.681	-0.010	-0.010	0.000	0.000	0.000
75	A	70	LYS	1	0.770	0.885	73.652	0.010	0.010	0.000	0.000	0.000
76	A	71	GLN	0	-0.046	-0.003	75.854	0.000	0.000	0.000	0.000	0.000
77	A	72	ASN	0	-0.036	-0.011	78.725	0.000	0.000	0.000	0.000	0.000
78	A	73	PHE	0	0.028	0.004	76.265	0.000	0.000	0.000	0.000	0.000
79	A	74	ALA	0	-0.008	-0.003	82.324	0.000	0.000	0.000	0.000	0.000
80	A	75	LEU	0	0.015	0.004	83.993	0.000	0.000	0.000	0.000	0.000
81	A	76	GLY	0	-0.014	-0.022	85.038	0.000	0.000	0.000	0.000	0.000
82	A	77	LYS	1	0.743	0.851	77.744	0.008	0.008	0.000	0.000	0.000
83	A	78	GLY	0	0.106	0.072	79.472	0.000	0.000	0.000	0.000	0.000
84	A	79	ASP	-1	-0.841	-0.892	76.215	-0.009	-0.009	0.000	0.000	0.000
85	A	80	GLU	-1	-0.819	-0.891	76.367	-0.009	-0.009	0.000	0.000	0.000
86	A	81	GLU	-1	-0.835	-0.932	73.438	-0.010	-0.010	0.000	0.000	0.000
87	A	82	VAL	0	0.010	0.029	71.487	-0.001	-0.001	0.000	0.000	0.000
88	A	83	ILE	0	0.007	0.007	71.732	0.000	0.000	0.000	0.000	0.000
89	A	84	SER	0	-0.070	-0.043	72.274	0.000	0.000	0.000	0.000	0.000
90	A	85	THR	0	-0.003	-0.018	68.103	-0.001	-0.001	0.000	0.000	0.000
91	A	86	LEU	0	-0.004	-0.004	67.487	-0.001	-0.001	0.000	0.000	0.000
92	A	87	HIS	0	-0.041	-0.022	67.612	-0.001	-0.001	0.000	0.000	0.000
93	A	88	TYR	0	-0.020	-0.007	61.566	-0.001	-0.001	0.000	0.000	0.000
94	A	89	PHE	0	0.000	-0.022	61.856	-0.001	-0.001	0.000	0.000	0.000
95	A	90	SER	0	-0.020	-0.010	62.750	0.000	0.000	0.000	0.000	0.000
96	A	91	LYS	1	0.821	0.890	63.120	0.016	0.016	0.000	0.000	0.000
97	A	92	VAL	0	-0.001	0.002	58.594	-0.001	-0.001	0.000	0.000	0.000
98	A	93	VAL	0	-0.009	0.000	58.815	-0.001	-0.001	0.000	0.000	0.000
99	A	94	ASP	-1	-0.818	-0.896	59.011	-0.015	-0.015	0.000	0.000	0.000
100	A	95	GLU	-1	-0.818	-0.900	58.469	-0.018	-0.018	0.000	0.000	0.000
101	A	96	LEU	0	0.007	-0.005	52.611	-0.001	-0.001	0.000	0.000	0.000
102	A	97	ASN	0	-0.044	-0.014	54.768	-0.001	-0.001	0.000	0.000	0.000
103	A	98	LEU	0	0.006	0.022	55.491	0.000	0.000	0.000	0.000	0.000
104	A	99	LEU	0	-0.017	-0.008	51.711	-0.001	-0.001	0.000	0.000	0.000
105	A	100	HIS	0	0.021	-0.012	50.092	-0.001	-0.001	0.000	0.000	0.000
106	A	101	THR	0	-0.015	-0.029	51.245	0.000	0.000	0.000	0.000	0.000
107	A	102	GLU	-1	-0.892	-0.928	50.048	-0.028	-0.028	0.000	0.000	0.000
108	A	103	LEU	0	0.009	0.015	44.841	-0.001	-0.001	0.000	0.000	0.000
109	A	104	ALA	0	0.003	-0.006	47.554	-0.001	-0.001	0.000	0.000	0.000
110	A	105	LYS	1	0.828	0.894	48.509	0.023	0.023	0.000	0.000	0.000
111	A	106	GLN	0	0.024	-0.002	45.426	-0.002	-0.002	0.000	0.000	0.000
112	A	107	LEU	0	0.004	0.016	42.343	-0.002	-0.002	0.000	0.000	0.000
113	A	108	ALA	0	0.016	0.002	43.831	-0.001	-0.001	0.000	0.000	0.000
114	A	109	ASP	-1	-0.843	-0.904	45.017	-0.025	-0.025	0.000	0.000	0.000
115	A	110	THR	0	-0.074	-0.050	41.862	-0.002	-0.002	0.000	0.000	0.000
116	A	111	MET	0	-0.021	0.003	38.591	-0.002	-0.002	0.000	0.000	0.000
117	A	112	VAL	0	0.016	-0.002	40.038	0.000	0.000	0.000	0.000	0.000
118	A	113	LEU	0	0.011	0.015	42.116	0.001	0.001	0.000	0.000	0.000
119	A	114	PRO	0	0.009	0.005	38.304	0.001	0.001	0.000	0.000	0.000
120	A	115	ILE	0	0.042	0.013	35.131	0.000	0.000	0.000	0.000	0.000
121	A	116	ILE	0	-0.010	0.007	38.990	0.001	0.001	0.000	0.000	0.000
122	A	117	GLN	0	0.018	0.015	42.044	0.002	0.002	0.000	0.000	0.000
123	A	118	PHE	0	0.019	0.015	32.873	0.001	0.001	0.000	0.000	0.000
124	A	119	ARG	1	0.864	0.919	38.336	0.014	0.014	0.000	0.000	0.000
125	A	120	GLU	-1	-0.919	-0.962	39.870	-0.016	-0.016	0.000	0.000	0.000
126	A	121	LYS	1	0.838	0.927	42.095	0.024	0.024	0.000	0.000	0.000
127	A	122	ASP	-1	-0.785	-0.887	37.540	-0.031	-0.031	0.000	0.000	0.000
128	A	123	LEU	0	0.018	0.000	34.833	0.000	0.000	0.000	0.000	0.000
129	A	124	THR	0	-0.048	-0.027	38.534	0.002	0.002	0.000	0.000	0.000
130	A	125	GLU	-1	-0.958	-0.966	41.000	-0.022	-0.022	0.000	0.000	0.000
131	A	126	VAL	0	0.039	0.021	35.929	0.001	0.001	0.000	0.000	0.000
132	A	127	SER	0	0.015	0.004	39.149	0.002	0.002	0.000	0.000	0.000
133	A	128	THR	0	-0.049	-0.034	41.123	0.002	0.002	0.000	0.000	0.000
134	A	129	LEU	0	-0.041	-0.033	40.825	0.001	0.001	0.000	0.000	0.000
135	A	130	LYS	1	0.874	0.944	38.192	0.004	0.004	0.000	0.000	0.000
136	A	131	ASP	-1	-0.834	-0.907	41.025	-0.003	-0.003	0.000	0.000	0.000
137	A	132	LEU	0	-0.056	-0.018	44.338	0.001	0.001	0.000	0.000	0.000
138	A	133	PHE	0	0.013	-0.004	39.088	0.000	0.000	0.000	0.000	0.000
139	A	134	GLY	0	0.030	0.014	43.283	0.001	0.001	0.000	0.000	0.000
140	A	135	LEU	0	-0.033	-0.015	43.909	0.001	0.001	0.000	0.000	0.000
141	A	136	ALA	0	-0.010	-0.015	46.160	0.000	0.000	0.000	0.000	0.000
142	A	137	SER	0	-0.018	-0.003	43.700	0.000	0.000	0.000	0.000	0.000
143	A	138	ASN	0	0.017	0.019	45.791	0.001	0.001	0.000	0.000	0.000
144	A	139	GLU	-1	-0.845	-0.905	48.319	-0.005	-0.005	0.000	0.000	0.000
145	A	140	HIS	0	0.014	-0.001	45.920	0.000	0.000	0.000	0.000	0.000
146	A	141	ASP	-1	-0.830	-0.908	45.875	0.002	0.002	0.000	0.000	0.000
147	A	142	LEU	0	-0.012	-0.015	48.809	0.001	0.001	0.000	0.000	0.000
148	A	143	SER	0	-0.057	-0.039	52.415	0.000	0.000	0.000	0.000	0.000
149	A	144	MET	0	0.023	0.002	48.558	0.000	0.000	0.000	0.000	0.000
150	A	145	ALA	0	0.012	0.025	51.878	0.001	0.001	0.000	0.000	0.000
151	A	146	LYS	1	0.803	0.886	53.494	0.002	0.002	0.000	0.000	0.000
152	A	147	TYR	0	0.028	0.003	54.176	0.000	0.000	0.000	0.000	0.000
153	A	148	SER	0	-0.048	-0.043	52.731	0.000	0.000	0.000	0.000	0.000
154	A	149	ARG	1	0.867	0.935	55.073	-0.003	-0.003	0.000	0.000	0.000
155	A	150	LEU	0	-0.024	0.008	58.349	0.000	0.000	0.000	0.000	0.000
156	A	151	PRO	0	0.000	0.011	60.390	0.000	0.000	0.000	0.000	0.000
157	A	152	LYS	1	1.014	0.990	58.660	-0.003	-0.003	0.000	0.000	0.000
158	A	153	LYS	1	0.919	0.964	62.450	-0.003	-0.003	0.000	0.000	0.000
159	A	154	LYS	1	0.943	0.974	66.243	0.000	0.000	0.000	0.000	0.000
160	A	155	GLU	-1	-0.781	-0.878	62.683	-0.001	-0.001	0.000	0.000	0.000
161	A	156	ASN	0	-0.036	-0.032	65.485	0.000	0.000	0.000	0.000	0.000
162	A	157	GLU	-1	-0.777	-0.880	64.540	-0.003	-0.003	0.000	0.000	0.000
163	A	158	LYS	1	0.816	0.909	65.156	0.004	0.004	0.000	0.000	0.000
164	A	159	VAL	0	0.097	0.037	63.638	0.000	0.000	0.000	0.000	0.000
165	A	160	LYS	1	0.789	0.881	60.490	0.002	0.002	0.000	0.000	0.000
166	A	161	THR	0	-0.004	-0.011	60.471	0.000	0.000	0.000	0.000	0.000
167	A	162	GLU	-1	-0.880	-0.920	60.925	-0.004	-0.004	0.000	0.000	0.000
168	A	163	VAL	0	0.028	0.009	57.598	0.000	0.000	0.000	0.000	0.000
169	A	164	GLY	0	0.039	0.021	56.727	0.000	0.000	0.000	0.000	0.000
170	A	165	LYS	1	0.910	0.954	56.231	0.008	0.008	0.000	0.000	0.000
171	A	166	GLU	-1	-0.830	-0.909	56.893	-0.003	-0.003	0.000	0.000	0.000
172	A	167	VAL	0	0.008	0.035	51.440	0.000	0.000	0.000	0.000	0.000
173	A	168	ALA	0	-0.038	-0.012	51.942	-0.001	-0.001	0.000	0.000	0.000
174	A	169	ALA	0	-0.035	-0.028	52.402	-0.001	-0.001	0.000	0.000	0.000
175	A	170	ALA	0	0.068	0.047	51.301	0.000	0.000	0.000	0.000	0.000
176	A	171	ARG	1	0.944	0.975	46.767	0.006	0.006	0.000	0.000	0.000
177	A	172	ARG	1	0.920	0.964	47.215	0.014	0.014	0.000	0.000	0.000
178	A	173	LYS	1	0.851	0.905	47.854	0.006	0.006	0.000	0.000	0.000
179	A	174	GLN	0	0.048	0.041	42.195	0.000	0.000	0.000	0.000	0.000
180	A	175	HIS	0	0.035	0.019	41.424	0.000	0.000	0.000	0.000	0.000
181	A	176	LEU	0	-0.022	-0.006	42.952	-0.001	-0.001	0.000	0.000	0.000
182	A	177	SER	0	0.014	-0.021	43.846	-0.001	-0.001	0.000	0.000	0.000
183	A	178	SER	0	0.007	0.001	39.536	-0.001	-0.001	0.000	0.000	0.000
184	A	179	LEU	0	-0.009	-0.004	39.060	-0.002	-0.002	0.000	0.000	0.000
185	A	180	GLN	0	0.008	0.001	39.264	-0.001	-0.001	0.000	0.000	0.000
186	A	181	TYR	0	-0.036	-0.051	37.062	-0.003	-0.003	0.000	0.000	0.000
187	A	182	TYR	0	0.040	0.003	35.039	-0.001	-0.001	0.000	0.000	0.000
188	A	183	CYS	0	-0.070	-0.030	34.783	-0.004	-0.004	0.000	0.000	0.000
189	A	184	ALA	0	0.031	0.023	35.809	-0.003	-0.003	0.000	0.000	0.000
190	A	185	LEU	0	0.002	-0.003	32.755	-0.002	-0.002	0.000	0.000	0.000
191	A	186	ASN	0	0.000	-0.002	31.034	-0.002	-0.002	0.000	0.000	0.000
192	A	187	ALA	0	-0.017	-0.012	31.212	-0.005	-0.005	0.000	0.000	0.000
193	A	188	LEU	0	-0.004	0.002	31.964	-0.003	-0.003	0.000	0.000	0.000
194	A	189	GLN	0	0.000	0.003	27.012	-0.004	-0.004	0.000	0.000	0.000
195	A	190	TYR	0	0.020	0.008	27.683	-0.002	-0.002	0.000	0.000	0.000
196	A	191	ARG	1	0.816	0.878	30.061	0.038	0.038	0.000	0.000	0.000
197	A	192	LYS	1	0.822	0.916	26.510	0.036	0.036	0.000	0.000	0.000
198	A	193	GLN	0	-0.027	-0.013	24.035	0.001	0.001	0.000	0.000	0.000
199	A	194	MET	0	-0.009	-0.006	28.446	-0.001	-0.001	0.000	0.000	0.000
200	A	195	ALA	0	0.035	0.019	31.587	0.000	0.000	0.000	0.000	0.000
201	A	196	MET	0	-0.002	0.002	28.894	0.004	0.004	0.000	0.000	0.000
202	A	197	MET	0	-0.083	-0.039	28.347	-0.002	-0.002	0.000	0.000	0.000
203	A	198	GLU	-1	-0.885	-0.939	31.562	-0.044	-0.044	0.000	0.000	0.000
204	A	199	PRO	0	-0.004	-0.001	34.290	0.001	0.001	0.000	0.000	0.000
205	A	200	MET	0	0.003	-0.010	33.042	0.002	0.002	0.000	0.000	0.000
206	A	201	ILE	0	-0.009	0.005	32.592	0.000	0.000	0.000	0.000	0.000
207	A	202	GLY	0	0.033	0.021	36.157	0.001	0.001	0.000	0.000	0.000
208	A	203	PHE	0	0.004	-0.004	36.565	0.002	0.002	0.000	0.000	0.000
209	A	204	ALA	0	-0.012	0.003	36.375	0.001	0.001	0.000	0.000	0.000
210	A	205	HIS	0	0.018	0.001	38.368	0.001	0.001	0.000	0.000	0.000
211	A	206	GLY	0	0.041	0.032	41.256	0.001	0.001	0.000	0.000	0.000
212	A	207	GLN	0	0.009	-0.007	40.441	0.003	0.003	0.000	0.000	0.000
213	A	208	ILE	0	-0.016	-0.005	38.563	0.001	0.001	0.000	0.000	0.000
214	A	209	ASN	0	-0.053	-0.042	42.891	0.001	0.001	0.000	0.000	0.000
215	A	210	PHE	0	-0.027	0.001	46.018	0.001	0.001	0.000	0.000	0.000
216	A	211	PHE	0	0.019	-0.004	43.538	0.001	0.001	0.000	0.000	0.000
217	A	212	LYS	1	0.780	0.886	45.858	0.031	0.031	0.000	0.000	0.000
218	A	213	LYS	1	0.888	0.935	47.443	0.028	0.028	0.000	0.000	0.000
219	A	214	GLY	0	0.048	0.024	49.834	0.001	0.001	0.000	0.000	0.000
220	A	215	ALA	0	-0.022	-0.018	48.283	0.001	0.001	0.000	0.000	0.000
221	A	216	GLU	-1	-0.846	-0.905	50.432	-0.027	-0.027	0.000	0.000	0.000
222	A	217	MET	0	-0.040	0.003	53.432	0.001	0.001	0.000	0.000	0.000
223	A	218	PHE	0	-0.003	-0.008	52.974	0.001	0.001	0.000	0.000	0.000
224	A	219	SER	0	0.003	0.016	54.195	0.000	0.000	0.000	0.000	0.000
225	A	220	LYS	1	0.886	0.892	52.118	0.024	0.024	0.000	0.000	0.000
226	A	221	ARG	1	0.962	1.001	56.781	0.019	0.019	0.000	0.000	0.000
227	A	222	MET	0	0.016	0.027	58.156	0.001	0.001	0.000	0.000	0.000
228	A	223	ASP	-1	-0.834	-0.905	56.179	-0.020	-0.020	0.000	0.000	0.000
229	A	224	SER	0	-0.045	-0.030	58.946	0.001	0.001	0.000	0.000	0.000
230	A	225	PHE	0	0.004	0.007	61.998	0.001	0.001	0.000	0.000	0.000
231	A	226	LEU	0	0.026	0.009	59.005	0.001	0.001	0.000	0.000	0.000
232	A	227	SER	0	-0.036	-0.002	62.649	0.000	0.000	0.000	0.000	0.000
233	A	228	SER	0	-0.047	-0.027	63.925	0.001	0.001	0.000	0.000	0.000
234	A	229	VAL	0	0.003	-0.003	65.345	0.001	0.001	0.000	0.000	0.000
235	A	230	ALA	0	0.003	0.001	64.007	0.000	0.000	0.000	0.000	0.000
236	A	231	ASP	-1	-0.876	-0.947	66.170	-0.013	-0.013	0.000	0.000	0.000
237	A	232	MET	0	-0.018	-0.003	68.879	0.000	0.000	0.000	0.000	0.000
238	A	233	VAL	0	0.000	0.005	67.832	0.000	0.000	0.000	0.000	0.000
239	A	234	GLN	0	0.011	0.008	68.957	0.000	0.000	0.000	0.000	0.000
240	A	235	SER	0	-0.034	-0.032	70.868	0.000	0.000	0.000	0.000	0.000
241	A	236	ILE	0	0.025	0.014	72.966	0.000	0.000	0.000	0.000	0.000
242	A	237	GLN	0	-0.019	-0.002	69.798	0.001	0.001	0.000	0.000	0.000
243	A	238	VAL	0	-0.017	-0.014	73.656	0.000	0.000	0.000	0.000	0.000
244	A	239	GLU	-1	-0.959	-0.970	75.881	-0.008	-0.008	0.000	0.000	0.000
245	A	240	LEU	0	-0.041	-0.010	74.684	0.000	0.000	0.000	0.000	0.000
246	A	241	GLU	-1	-0.925	-0.979	72.926	-0.009	-0.009	0.000	0.000	0.000
247	A	242	ALA	0	-0.024	-0.010	77.635	0.000	0.000	0.000	0.000	0.000
248	A	243	GLU	-1	-0.787	-0.876	81.022	-0.006	-0.006	0.000	0.000	0.000
249	A	244	ALA	0	-0.005	-0.005	79.413	0.000	0.000	0.000	0.000	0.000
250	A	245	GLU	-1	-0.770	-0.846	81.219	-0.006	-0.006	0.000	0.000	0.000
251	A	246	LYS	1	0.818	0.893	82.734	0.007	0.007	0.000	0.000	0.000
252	A	247	MET	0	-0.047	-0.018	84.250	0.000	0.000	0.000	0.000	0.000
253	A	248	ARG	1	0.791	0.857	82.044	0.006	0.006	0.000	0.000	0.000
254	A	249	VAL	0	-0.026	-0.011	85.297	0.000	0.000	0.000	0.000	0.000
255	A	250	SER	0	0.010	-0.012	88.205	0.000	0.000	0.000	0.000	0.000
256	A	251	GLN	0	-0.049	-0.023	85.520	0.000	0.000	0.000	0.000	0.000
257	A	252	GLN	0	-0.007	0.000	88.071	0.000	0.000	0.000	0.000	0.000
258	A	253	GLU	-1	-0.937	-0.969	90.125	-0.004	-0.004	0.000	0.000	0.000
259	A	254	LEU	0	-0.033	-0.007	92.779	0.000	0.000	0.000	0.000	0.000
260	A	255	LEU	0	-0.042	-0.020	89.869	0.000	0.000	0.000	0.000	0.000
261	A	256	SER	0	-0.100	-0.053	93.944	0.000	0.000	0.000	0.000	0.000
262	A	257	VAL	0	-0.032	-0.008	95.867	0.000	0.000	0.000	0.000	0.000
263	A	258	ASP	-1	-0.808	-0.879	98.600	-0.003	-0.003	0.000	0.000	0.000
264	A	259	GLU	-1	-0.919	-0.982	101.019	-0.002	-0.002	0.000	0.000	0.000
265	A	260	SER	0	-0.062	-0.047	102.034	0.000	0.000	0.000	0.000	0.000
266	A	261	VAL	0	-0.024	-0.005	102.518	0.000	0.000	0.000	0.000	0.000
267	A	262	TYR	0	-0.057	-0.022	97.013	0.000	0.000	0.000	0.000	0.000
268	A	263	THR	0	-0.022	0.004	102.561	0.000	0.000	0.000	0.000	0.000
269	A	264	PRO	0	-0.053	-0.030	105.619	0.000	0.000	0.000	0.000	0.000
270	A	265	ASP	-1	-0.988	-1.010	108.399	-0.002	-0.002	0.000	0.000	0.000
271	A	266	SER	0	-0.032	-0.022	108.111	0.000	0.000	0.000	0.000	0.000
272	A	267	ASP	-1	-0.868	-0.928	110.780	-0.002	-0.002	0.000	0.000	0.000
273	A	268	VAL	0	-0.041	-0.018	114.444	0.000	0.000	0.000	0.000	0.000
274	A	269	ALA	0	-0.053	-0.034	117.446	0.000	0.000	0.000	0.000	0.000
275	A	270	ALA	0	-0.013	-0.007	117.200	0.000	0.000	0.000	0.000	0.000
276	A	271	PRO	0	0.036	0.045	116.016	0.000	0.000	0.000	0.000	0.000
277	A	272	GLN	0	0.016	-0.019	113.424	0.000	0.000	0.000	0.000	0.000
278	A	273	ILE	0	-0.053	-0.009	114.564	0.000	0.000	0.000	0.000	0.000
279	A	274	ASN	0	0.016	-0.002	114.713	0.000	0.000	0.000	0.000	0.000
280	A	275	ARG	1	0.863	0.898	117.096	0.002	0.002	0.000	0.000	0.000
281	A	276	ASN	0	-0.033	-0.007	119.116	0.000	0.000	0.000	0.000	0.000
282	A	277	LEU	0	-0.006	0.002	113.365	0.000	0.000	0.000	0.000	0.000
283	A	278	ILE	0	0.039	0.007	115.809	0.000	0.000	0.000	0.000	0.000
284	A	279	GLN	0	0.008	0.002	108.414	0.000	0.000	0.000	0.000	0.000
285	A	280	LYS	1	0.821	0.898	110.799	0.003	0.003	0.000	0.000	0.000
286	A	281	ALA	0	0.015	0.016	107.482	0.000	0.000	0.000	0.000	0.000
287	A	282	GLY	0	0.022	0.012	106.418	0.000	0.000	0.000	0.000	0.000
288	A	283	TYR	0	-0.013	-0.008	100.477	0.000	0.000	0.000	0.000	0.000
289	A	284	LEU	0	-0.022	0.003	106.856	0.000	0.000	0.000	0.000	0.000
290	A	285	ASN	0	-0.047	-0.038	108.870	0.000	0.000	0.000	0.000	0.000
291	A	286	LEU	0	0.028	0.017	110.198	0.000	0.000	0.000	0.000	0.000
292	A	287	ARG	1	0.834	0.911	111.891	0.002	0.002	0.000	0.000	0.000
293	A	288	ASN	0	0.034	0.011	110.075	0.000	0.000	0.000	0.000	0.000
294	A	289	LYS	1	0.804	0.901	113.896	0.002	0.002	0.000	0.000	0.000
295	A	290	THR	0	0.039	0.016	111.123	0.000	0.000	0.000	0.000	0.000
296	A	291	GLY	0	0.069	0.042	114.188	0.000	0.000	0.000	0.000	0.000
297	A	292	LEU	0	0.011	-0.002	117.275	0.000	0.000	0.000	0.000	0.000
298	A	293	VAL	0	0.013	0.020	119.748	0.000	0.000	0.000	0.000	0.000
299	A	294	THR	0	-0.006	-0.025	114.645	0.000	0.000	0.000	0.000	0.000
300	A	295	THR	0	-0.055	-0.035	115.376	0.000	0.000	0.000	0.000	0.000
301	A	296	THR	0	-0.019	-0.006	109.635	0.000	0.000	0.000	0.000	0.000
302	A	297	TRP	0	-0.016	-0.041	110.374	0.000	0.000	0.000	0.000	0.000
303	A	298	GLU	-1	-0.917	-0.949	104.829	-0.003	-0.003	0.000	0.000	0.000
304	A	299	ARG	1	0.803	0.891	103.805	0.003	0.003	0.000	0.000	0.000
305	A	300	LEU	0	-0.011	0.002	104.447	0.000	0.000	0.000	0.000	0.000
306	A	301	TYR	0	-0.022	-0.009	103.751	0.000	0.000	0.000	0.000	0.000
307	A	302	PHE	0	0.058	0.010	105.874	0.000	0.000	0.000	0.000	0.000
308	A	303	PHE	0	0.004	-0.007	105.632	0.000	0.000	0.000	0.000	0.000
309	A	304	THR	0	0.040	0.029	109.596	0.000	0.000	0.000	0.000	0.000
310	A	305	GLN	0	0.018	-0.002	107.366	0.000	0.000	0.000	0.000	0.000
311	A	306	GLY	0	0.016	0.026	111.946	0.000	0.000	0.000	0.000	0.000
312	A	307	GLY	0	0.018	0.006	114.224	0.000	0.000	0.000	0.000	0.000
313	A	308	ASN	0	-0.032	-0.032	114.129	0.000	0.000	0.000	0.000	0.000
314	A	309	LEU	0	0.006	0.014	112.820	0.000	0.000	0.000	0.000	0.000
315	A	310	MET	0	0.007	0.022	108.637	0.000	0.000	0.000	0.000	0.000
316	A	311	CYS	0	-0.012	-0.015	108.102	0.000	0.000	0.000	0.000	0.000
317	A	312	GLN	0	0.006	0.010	99.978	0.000	0.000	0.000	0.000	0.000
318	A	313	PRO	0	0.058	0.017	102.256	0.000	0.000	0.000	0.000	0.000
319	A	314	ARG	1	0.963	0.979	97.334	0.003	0.003	0.000	0.000	0.000
320	A	315	GLY	0	0.018	0.008	96.380	0.000	0.000	0.000	0.000	0.000
321	A	316	ALA	0	-0.034	0.001	96.851	0.000	0.000	0.000	0.000	0.000
322	A	317	VAL	0	0.011	0.002	96.219	0.000	0.000	0.000	0.000	0.000
323	A	318	ALA	0	0.018	0.008	98.440	0.000	0.000	0.000	0.000	0.000
324	A	319	GLY	0	-0.006	-0.016	101.929	0.000	0.000	0.000	0.000	0.000
325	A	320	GLY	0	-0.014	-0.036	105.566	0.000	0.000	0.000	0.000	0.000
326	A	321	LEU	0	-0.083	-0.037	108.378	0.000	0.000	0.000	0.000	0.000
327	A	322	ILE	0	-0.002	0.017	111.620	0.000	0.000	0.000	0.000	0.000
328	A	323	GLN	0	-0.057	-0.044	113.951	0.000	0.000	0.000	0.000	0.000
329	A	324	ASP	-1	-0.792	-0.862	116.797	-0.003	-0.003	0.000	0.000	0.000
330	A	325	LEU	0	-0.042	-0.046	118.284	0.000	0.000	0.000	0.000	0.000
331	A	326	ASP	-1	-0.852	-0.895	119.657	-0.003	-0.003	0.000	0.000	0.000
332	A	327	ASN	0	-0.083	-0.062	123.483	0.000	0.000	0.000	0.000	0.000
333	A	328	CYS	0	-0.068	-0.032	121.498	0.000	0.000	0.000	0.000	0.000
334	A	329	SER	0	-0.051	-0.015	124.787	0.000	0.000	0.000	0.000	0.000
335	A	330	VAL	0	0.001	0.008	120.334	0.000	0.000	0.000	0.000	0.000
336	A	331	MET	0	0.010	0.010	123.468	0.000	0.000	0.000	0.000	0.000
337	A	332	ALA	0	0.045	0.011	122.112	0.000	0.000	0.000	0.000	0.000
338	A	333	VAL	0	-0.064	-0.038	122.286	0.000	0.000	0.000	0.000	0.000
339	A	334	ASP	-1	-0.860	-0.909	122.004	-0.002	-0.002	0.000	0.000	0.000
340	A	335	CYS	0	-0.025	-0.044	119.560	0.000	0.000	0.000	0.000	0.000
341	A	336	GLU	-1	-0.800	-0.864	116.514	-0.002	-0.002	0.000	0.000	0.000
342	A	337	ASP	-1	-0.882	-0.932	118.589	-0.001	-0.001	0.000	0.000	0.000
343	A	338	ARG	1	0.813	0.924	112.251	0.002	0.002	0.000	0.000	0.000
344	A	339	ARG	1	0.983	0.984	112.791	0.002	0.002	0.000	0.000	0.000
345	A	340	TYR	0	0.038	0.016	113.830	0.000	0.000	0.000	0.000	0.000
346	A	341	CYS	0	0.008	0.023	116.804	0.000	0.000	0.000	0.000	0.000
347	A	342	PHE	0	0.005	-0.001	115.216	0.000	0.000	0.000	0.000	0.000
348	A	343	GLN	0	-0.004	0.004	119.282	0.000	0.000	0.000	0.000	0.000
349	A	344	ILE	0	0.032	0.015	117.218	0.000	0.000	0.000	0.000	0.000
350	A	345	THR	0	-0.076	-0.044	121.480	0.000	0.000	0.000	0.000	0.000
351	A	346	THR	0	0.068	0.018	123.035	0.000	0.000	0.000	0.000	0.000
352	A	347	PRO	0	0.086	0.038	124.880	0.000	0.000	0.000	0.000	0.000
353	A	348	ASN	0	-0.080	-0.036	127.423	0.000	0.000	0.000	0.000	0.000
354	A	349	GLY	0	0.011	0.017	129.185	0.000	0.000	0.000	0.000	0.000
355	A	350	LYS	1	0.893	0.935	128.567	0.002	0.002	0.000	0.000	0.000
356	A	351	SER	0	-0.019	-0.010	124.474	0.000	0.000	0.000	0.000	0.000
357	A	352	GLY	0	0.087	0.055	122.581	0.000	0.000	0.000	0.000	0.000
358	A	353	ILE	0	-0.020	0.006	115.663	0.000	0.000	0.000	0.000	0.000
359	A	354	ILE	0	-0.033	-0.028	117.917	0.000	0.000	0.000	0.000	0.000
360	A	355	LEU	0	0.035	0.023	113.218	0.000	0.000	0.000	0.000	0.000
361	A	356	GLN	0	0.010	-0.003	113.050	0.000	0.000	0.000	0.000	0.000
362	A	357	ALA	0	0.002	0.005	112.346	0.000	0.000	0.000	0.000	0.000
363	A	358	GLU	-1	-0.788	-0.896	106.594	-0.003	-0.003	0.000	0.000	0.000
364	A	359	SER	0	0.097	0.036	110.716	0.000	0.000	0.000	0.000	0.000
365	A	360	ARG	1	0.842	0.930	112.704	0.002	0.002	0.000	0.000	0.000
366	A	361	LYS	1	0.892	0.927	110.864	0.003	0.003	0.000	0.000	0.000
367	A	362	GLU	-1	-0.818	-0.906	110.461	-0.003	-0.003	0.000	0.000	0.000
368	A	363	ASN	0	-0.045	-0.028	113.708	0.000	0.000	0.000	0.000	0.000
369	A	364	GLU	-1	-0.700	-0.828	116.933	-0.002	-0.002	0.000	0.000	0.000
370	A	365	GLU	-1	-0.795	-0.866	113.303	-0.003	-0.003	0.000	0.000	0.000
371	A	366	TRP	0	-0.017	-0.014	110.227	0.000	0.000	0.000	0.000	0.000
372	A	367	ILE	0	-0.018	-0.002	116.603	0.000	0.000	0.000	0.000	0.000
373	A	368	CYS	0	-0.070	-0.038	120.006	0.000	0.000	0.000	0.000	0.000
374	A	369	ALA	0	0.042	0.023	116.375	0.000	0.000	0.000	0.000	0.000
375	A	370	ILE	0	0.017	0.000	116.470	0.000	0.000	0.000	0.000	0.000
376	A	371	ASN	0	-0.076	-0.039	119.649	0.000	0.000	0.000	0.000	0.000
377	A	372	ASN	0	-0.076	-0.028	119.849	0.000	0.000	0.000	0.000	0.000
378	A	373	ILE	0	-0.018	0.000	116.560	0.000	0.000	0.000	0.000	0.000
379	A	374	SER	0	0.006	0.008	120.434	0.000	0.000	0.000	0.000	0.000
380	A	375	ARG	1	0.926	0.961	123.594	0.003	0.003	0.000	0.000	0.000
381	A	376	GLN	0	-0.066	-0.028	119.667	0.000	0.000	0.000	0.000	0.000
382	A	377	ILE	0	-0.023	-0.003	123.054	0.000	0.000	0.000	0.000	0.000

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