FMO DATABASE

FMODB ID: QY4RY

Calculation Name: 5H2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H2A

Chain ID: A

ChEMBL ID:

UniProt ID: Q6CUK7

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3333182.838017
FMO2-HF: Nuclear repulsion	3224645.043093
FMO2-HF: Total energy	-108537.794924
FMO2-MP2: Total energy	-108851.303161

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:GLY)

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

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.
0.084	1.921	-0.004	-1.006	-0.827	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.026

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	6	ALA	0	0.059	0.021	3.795	-1.201	0.636	-0.004	-1.006	-0.827	0.006
4	A	7	MET	0	-0.028	-0.013	6.388	0.659	0.659	0.000	0.000	0.000	0.000
5	A	8	GLY	0	-0.040	0.001	5.711	0.546	0.546	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.007	-0.009	6.507	-0.282	-0.282	0.000	0.000	0.000	0.000
7	A	10	THR	0	0.013	0.007	7.554	0.046	0.046	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.001	0.005	7.504	0.095	0.095	0.000	0.000	0.000	0.000
9	A	12	SER	0	0.001	0.002	9.789	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.026	0.023	13.505	0.079	0.079	0.000	0.000	0.000	0.000
11	A	14	SER	0	0.008	0.008	15.922	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	15	LYS	1	1.019	1.000	18.376	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.015	-0.018	21.450	0.010	0.010	0.000	0.000	0.000	0.000
14	A	17	LEU	0	0.021	0.011	15.799	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	LEU	0	0.044	0.030	17.780	0.020	0.020	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.925	0.964	20.403	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.043	-0.017	21.366	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	21	LYS	1	0.826	0.889	14.866	-0.604	-0.604	0.000	0.000	0.000	0.000
19	A	22	LEU	0	0.022	0.020	21.925	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.031	-0.030	24.479	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.956	-0.961	24.613	0.259	0.259	0.000	0.000	0.000	0.000
22	A	25	CYS	0	-0.016	0.002	24.492	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.002	-0.015	26.542	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.955	0.992	29.654	-0.171	-0.171	0.000	0.000	0.000	0.000
25	A	28	GLN	0	-0.038	-0.010	29.048	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.038	-0.005	27.476	0.009	0.009	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.013	-0.012	29.600	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.113	0.040	28.957	0.014	0.014	0.000	0.000	0.000	0.000
29	A	32	GLN	0	0.029	0.025	27.406	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	GLN	0	0.021	0.008	25.046	0.003	0.003	0.000	0.000	0.000	0.000
31	A	34	LEU	0	0.056	0.028	24.038	0.025	0.025	0.000	0.000	0.000	0.000
32	A	35	CYS	0	-0.047	-0.023	23.918	0.005	0.005	0.000	0.000	0.000	0.000
33	A	36	HIS	0	0.005	0.006	18.645	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.025	0.018	19.579	0.041	0.041	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.023	-0.007	19.161	0.025	0.025	0.000	0.000	0.000	0.000
36	A	39	ALA	0	0.004	-0.001	18.587	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ASN	0	-0.084	-0.055	15.158	0.075	0.075	0.000	0.000	0.000	0.000
38	A	41	GLU	-1	-0.802	-0.888	14.320	0.711	0.711	0.000	0.000	0.000	0.000
39	A	42	PHE	0	-0.081	-0.032	16.350	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.003	0.006	13.964	-0.091	-0.091	0.000	0.000	0.000	0.000
41	A	44	PRO	0	0.028	-0.011	13.718	0.036	0.036	0.000	0.000	0.000	0.000
42	A	45	PHE	0	0.003	0.011	15.884	0.004	0.004	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.909	-0.948	19.125	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.726	-0.850	17.091	0.024	0.024	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.008	-0.005	19.784	0.024	0.024	0.000	0.000	0.000	0.000
46	A	49	THR	0	-0.054	-0.041	19.969	0.012	0.012	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.018	0.010	17.796	0.022	0.022	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.895	0.942	21.013	0.011	0.011	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.071	-0.032	24.267	0.005	0.005	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.041	-0.025	23.028	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.034	0.006	23.783	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.843	-0.919	25.667	0.045	0.045	0.000	0.000	0.000	0.000
53	A	56	LEU	0	0.000	0.001	28.662	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	57	ILE	0	-0.022	-0.001	25.421	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	LEU	0	0.014	0.009	29.791	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	HIS	0	0.030	0.012	33.130	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	TYR	0	0.017	-0.003	28.137	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.031	0.016	32.324	0.003	0.003	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.006	0.005	33.637	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	GLN	0	-0.031	0.003	34.143	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.081	-0.041	31.443	0.000	0.000	0.000	0.000	0.000	0.000
62	A	65	SER	0	-0.006	0.000	32.615	0.005	0.005	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.043	0.018	34.899	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.043	0.013	37.176	0.001	0.001	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.035	-0.018	37.808	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	69	LEU	0	0.049	0.038	30.827	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.008	-0.004	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.866	0.923	36.335	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.875	-0.918	33.624	0.106	0.106	0.000	0.000	0.000	0.000
70	A	73	ILE	0	-0.023	-0.012	30.961	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.007	-0.001	33.393	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.020	-0.001	36.540	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.045	-0.039	32.167	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	77	TRP	0	-0.024	-0.028	26.375	0.002	0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.001	0.005	32.451	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.040	0.034	35.499	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.947	0.953	36.610	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	81	GLY	0	-0.016	0.018	37.282	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.003	-0.005	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.038	-0.029	32.254	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.031	-0.012	32.189	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.054	-0.022	28.615	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.005	-0.009	21.091	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.052	-0.022	23.723	0.007	0.007	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.019	0.016	27.268	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.044	-0.030	29.175	0.003	0.003	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.819	-0.911	31.990	0.035	0.035	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.017	-0.014	35.099	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.046	-0.041	37.648	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.853	0.940	31.689	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	94	GLN	0	-0.040	-0.038	36.323	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.846	-0.940	34.220	0.060	0.060	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.084	-0.047	32.898	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.908	-0.949	35.411	0.053	0.053	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.100	0.060	38.304	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	ASN	0	-0.035	-0.015	39.035	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	THR	0	0.065	0.020	38.196	0.003	0.003	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.000	-0.019	36.416	0.002	0.002	0.000	0.000	0.000	0.000
99	A	102	LEU	0	0.037	0.017	38.935	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	HIS	0	0.052	0.045	41.849	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.003	0.010	37.019	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	ALA	0	-0.007	-0.012	41.267	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.029	0.005	42.750	0.000	0.000	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.041	0.023	43.108	0.000	0.000	0.000	0.000	0.000	0.000
105	A	108	GLN	0	-0.059	-0.047	39.214	0.000	0.000	0.000	0.000	0.000	0.000
106	A	109	SER	0	-0.038	-0.017	44.260	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.844	0.904	38.102	-0.091	-0.091	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.046	0.017	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.818	-0.924	44.036	0.074	0.074	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.012	0.008	40.622	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.033	0.014	43.270	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.019	-0.006	45.752	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	116	VAL	0	-0.030	-0.014	40.952	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.002	-0.001	39.427	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	MET	0	-0.026	-0.012	43.334	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.074	-0.044	46.350	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.027	0.004	38.672	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	121	PRO	0	0.020	0.002	43.292	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.844	-0.920	41.513	0.027	0.027	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.074	-0.012	42.398	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ASN	0	0.093	0.021	43.752	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.805	-0.891	45.142	0.032	0.032	0.000	0.000	0.000	0.000
123	A	126	CYS	0	-0.017	-0.017	47.515	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.010	0.017	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	LEU	0	0.006	-0.004	45.934	0.003	0.003	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.043	-0.030	42.809	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.847	-0.937	40.784	0.028	0.028	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.127	-0.056	43.899	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	132	HIS	0	-0.037	-0.026	46.800	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.003	0.017	47.575	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.060	0.036	47.197	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	PRO	0	-0.016	-0.014	45.082	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.007	-0.013	47.150	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.828	-0.904	50.369	0.030	0.030	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.053	0.000	43.722	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	CYS	0	-0.126	-0.042	48.411	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	LYS	1	0.871	0.944	46.199	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.017	-0.005	51.454	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.069	0.030	53.158	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.028	0.012	55.193	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.014	0.004	48.817	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.072	0.028	52.537	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	GLN	0	0.007	-0.012	53.846	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	MET	0	-0.034	-0.003	50.013	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	148	MET	0	-0.009	-0.004	47.934	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	GLN	0	0.009	0.006	52.678	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.008	-0.006	55.974	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.016	0.000	52.220	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.830	0.904	50.893	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.004	-0.001	54.333	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.015	-0.022	56.048	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.020	0.000	50.305	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.003	-0.006	54.804	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ALA	0	-0.028	-0.014	57.057	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.955	-0.973	55.022	0.026	0.026	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.027	0.016	53.089	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ALA	0	0.027	0.010	56.346	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	GLN	0	-0.058	-0.022	59.703	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.858	-0.920	54.100	0.015	0.015	0.000	0.000	0.000	0.000
160	A	163	PHE	0	0.022	-0.002	57.504	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.796	0.866	59.150	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	165	GLN	0	0.025	0.007	60.603	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.059	0.037	58.232	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.014	-0.017	60.222	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.088	-0.042	63.102	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.026	-0.009	60.496	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.745	0.837	63.072	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	ASP	-1	-0.851	-0.912	57.140	0.004	0.004	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.005	-0.015	56.031	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	ASP	-1	-0.885	-0.936	53.026	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.086	-0.055	52.984	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.001	-0.010	54.032	0.001	0.001	0.000	0.000	0.000	0.000
173	A	176	ASN	0	-0.019	-0.006	51.448	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.007	0.008	49.597	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.029	0.010	49.779	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.006	-0.013	51.192	0.001	0.001	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.089	-0.033	46.591	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	ASN	0	0.019	0.018	46.210	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.046	-0.003	44.312	0.000	0.000	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.868	0.937	47.414	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.010	-0.006	49.041	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	GLN	0	-0.053	-0.028	50.843	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	GLU	-1	-0.931	-0.954	50.522	0.014	0.014	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.068	-0.035	52.204	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.056	-0.007	55.171	0.000	0.000	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.798	-0.906	57.496	0.009	0.009	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.073	-0.028	59.365	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	ASN	0	-0.023	-0.015	61.541	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.053	0.042	64.112	0.000	0.000	0.000	0.000	0.000	0.000
190	A	193	MET	0	-0.113	-0.051	65.845	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.855	-0.924	69.554	0.011	0.011	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.007	-0.017	70.354	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	GLU	-1	-0.920	-0.948	73.536	0.010	0.010	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.024	-0.012	73.195	0.000	0.000	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.017	-0.013	74.568	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.834	-0.906	72.171	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	THR	0	0.075	0.023	67.347	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.065	0.019	63.746	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	LEU	0	0.038	0.030	66.063	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.023	0.032	67.862	0.000	0.000	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.788	-0.845	69.002	0.005	0.005	0.000	0.000	0.000	0.000
202	A	205	PHE	0	0.022	-0.022	66.429	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.024	0.014	69.743	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.729	0.854	71.751	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.832	0.910	69.354	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.744	0.850	72.639	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.748	-0.831	66.937	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	211	ILE	0	0.015	-0.001	66.400	0.000	0.000	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.016	-0.003	60.931	0.000	0.000	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.043	0.022	61.962	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	CYS	0	-0.061	-0.019	63.472	0.001	0.001	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.823	0.885	60.893	0.006	0.006	0.000	0.000	0.000	0.000
213	A	216	TRP	0	0.063	0.030	55.198	0.000	0.000	0.000	0.000	0.000	0.000
214	A	217	ILE	0	0.023	0.007	59.357	0.000	0.000	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.065	-0.038	60.952	0.000	0.000	0.000	0.000	0.000	0.000
216	A	219	ASP	-1	-0.952	-0.963	56.948	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	220	HIS	1	0.816	0.891	53.490	0.000	0.000	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.077	0.043	57.373	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	GLY	0	-0.035	-0.007	59.337	0.001	0.001	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.796	-0.904	62.889	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	PRO	0	-0.065	-0.043	65.209	0.000	0.000	0.000	0.000	0.000	0.000
222	A	225	PHE	0	-0.044	-0.041	67.779	0.000	0.000	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.894	0.957	66.491	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.851	0.907	70.118	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.733	-0.866	72.974	0.005	0.005	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.014	0.005	74.844	0.000	0.000	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.691	0.826	76.685	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.020	0.020	77.952	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.845	0.950	77.773	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	233	LEU	0	0.021	0.008	72.808	0.000	0.000	0.000	0.000	0.000	0.000
231	A	234	PRO	0	0.031	0.008	70.134	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	ILE	0	0.011	0.005	73.026	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	ASP	-1	-0.838	-0.917	74.666	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.096	-0.044	74.627	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	LEU	0	-0.052	-0.008	73.816	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	LYS	1	0.962	0.975	78.400	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.985	0.998	81.176	0.003	0.003	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.037	0.022	81.551	0.000	0.000	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.102	-0.085	83.264	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.080	0.011	83.139	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.898	0.940	83.361	0.005	0.005	0.000	0.000	0.000	0.000
242	A	245	GLU	-1	-0.772	-0.840	84.489	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.081	-0.023	78.601	0.000	0.000	0.000	0.000	0.000	0.000
244	A	247	ASN	0	0.027	-0.005	77.561	0.000	0.000	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.833	-0.894	79.158	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	249	LYS	1	1.026	0.999	78.132	0.009	0.009	0.000	0.000	0.000	0.000
247	A	250	LYS	1	0.823	0.909	78.435	0.005	0.005	0.000	0.000	0.000	0.000
248	A	251	ASN	0	-0.022	-0.017	79.430	0.001	0.001	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.011	0.005	74.560	0.000	0.000	0.000	0.000	0.000	0.000
250	A	253	ILE	0	0.043	0.024	73.024	0.000	0.000	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.728	-0.847	73.252	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.054	-0.012	74.010	0.000	0.000	0.000	0.000	0.000	0.000
253	A	256	GLU	-1	-0.804	-0.899	67.012	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	257	LEU	0	0.053	0.020	69.299	0.000	0.000	0.000	0.000	0.000	0.000
255	A	258	LYS	1	0.847	0.906	70.710	0.005	0.005	0.000	0.000	0.000	0.000
256	A	259	LYS	1	0.917	0.959	69.617	0.008	0.008	0.000	0.000	0.000	0.000
257	A	260	MET	0	-0.040	-0.003	65.322	0.000	0.000	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.040	0.022	66.839	0.000	0.000	0.000	0.000	0.000	0.000
259	A	262	GLU	-1	-0.866	-0.913	68.919	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.758	0.855	60.807	0.006	0.006	0.000	0.000	0.000	0.000
261	A	264	ALA	0	0.066	0.040	64.165	0.000	0.000	0.000	0.000	0.000	0.000
262	A	265	ALA	0	0.013	0.010	65.085	0.000	0.000	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.906	0.962	66.294	0.007	0.007	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.793	-0.889	60.909	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.025	-0.021	62.367	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	SER	0	-0.043	-0.030	64.100	0.001	0.001	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.049	-0.021	60.265	0.000	0.000	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.023	0.015	58.830	0.000	0.000	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.829	-0.899	61.006	0.003	0.003	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.104	-0.043	63.091	0.000	0.000	0.000	0.000	0.000	0.000
271	A	274	THR	0	-0.104	-0.047	57.826	0.000	0.000	0.000	0.000	0.000	0.000

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