FMO DATABASE

FMODB ID: 89QYY

Calculation Name: 3F56-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F56

Chain ID: A

ChEMBL ID:

UniProt ID: Q7V2D3

Base Structure: X-ray

Registration Date: 2023-09-23

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2292313.818854
FMO2-HF: Nuclear repulsion	2213034.349654
FMO2-HF: Total energy	-79279.4692
FMO2-MP2: Total energy	-79508.109105

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:50:GLN)

Summations of interaction energy for fragment #1(A:50:GLN)

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.
-66.112	-63.173	20.144	-11.363	-11.719	-0.04

Interaction energy analysis for fragmet #1(A:50:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.042

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	52	GLU	-1	-0.807	-0.898	1.823	-41.365	-37.672	11.527	-7.517	-7.702	-0.086
4	A	53	GLN	0	-0.068	-0.026	3.810	1.913	2.323	0.000	-0.051	-0.359	0.000
5	A	54	ILE	0	-0.041	-0.018	5.523	1.350	1.350	0.000	0.000	0.000	0.000
6	A	55	GLU	-1	-0.770	-0.847	8.097	-0.714	-0.714	0.000	0.000	0.000	0.000
7	A	56	LEU	0	0.002	-0.008	11.560	0.257	0.257	0.000	0.000	0.000	0.000
8	A	57	ARG	1	0.825	0.905	13.624	0.338	0.338	0.000	0.000	0.000	0.000
9	A	58	THR	0	0.008	-0.017	16.664	0.015	0.015	0.000	0.000	0.000	0.000
10	A	59	TYR	0	0.029	0.011	17.138	0.019	0.019	0.000	0.000	0.000	0.000
11	A	60	VAL	0	-0.004	0.001	19.499	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	61	PHE	0	0.045	0.022	23.144	0.026	0.026	0.000	0.000	0.000	0.000
13	A	62	LEU	0	-0.002	-0.007	25.117	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	63	ASP	-1	-0.820	-0.905	28.472	-0.141	-0.141	0.000	0.000	0.000	0.000
15	A	64	SER	0	-0.018	-0.020	30.317	0.011	0.011	0.000	0.000	0.000	0.000
16	A	65	LEU	0	-0.016	0.003	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	66	GLN	0	-0.006	0.003	32.884	0.010	0.010	0.000	0.000	0.000	0.000
18	A	67	PRO	0	0.028	0.003	35.770	0.008	0.008	0.000	0.000	0.000	0.000
19	A	68	GLN	0	-0.024	-0.029	37.529	0.014	0.014	0.000	0.000	0.000	0.000
20	A	69	LEU	0	0.001	0.008	30.580	0.009	0.009	0.000	0.000	0.000	0.000
21	A	70	ALA	0	-0.005	0.003	32.691	0.009	0.009	0.000	0.000	0.000	0.000
22	A	71	ALA	0	0.027	0.013	33.392	0.013	0.013	0.000	0.000	0.000	0.000
23	A	72	TYR	0	-0.046	-0.032	30.357	0.012	0.012	0.000	0.000	0.000	0.000
24	A	73	MET	0	-0.013	-0.003	25.993	0.006	0.006	0.000	0.000	0.000	0.000
25	A	74	GLY	0	-0.009	-0.002	29.815	0.018	0.018	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.070	-0.025	32.146	0.013	0.013	0.000	0.000	0.000	0.000
27	A	76	VAL	0	-0.022	-0.018	28.317	0.012	0.012	0.000	0.000	0.000	0.000
28	A	77	SER	0	-0.094	-0.048	26.241	0.013	0.013	0.000	0.000	0.000	0.000
29	A	78	ARG	1	0.863	0.908	24.212	-0.166	-0.166	0.000	0.000	0.000	0.000
30	A	79	GLY	0	0.015	0.026	25.098	0.028	0.028	0.000	0.000	0.000	0.000
31	A	80	PHE	0	-0.064	-0.042	25.083	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	81	LEU	0	0.037	0.021	28.273	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	82	PRO	0	-0.002	0.015	29.860	0.002	0.002	0.000	0.000	0.000	0.000
34	A	83	ILE	0	-0.021	-0.019	31.392	0.004	0.004	0.000	0.000	0.000	0.000
35	A	84	PRO	0	-0.026	-0.032	34.103	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	85	GLY	0	0.028	0.030	35.230	0.002	0.002	0.000	0.000	0.000	0.000
37	A	86	ASP	-1	-0.842	-0.910	30.291	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	87	SER	0	-0.035	-0.014	28.161	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	88	CYS	0	-0.041	-0.030	25.807	0.023	0.023	0.000	0.000	0.000	0.000
40	A	89	LEU	0	-0.015	0.021	18.728	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	90	TRP	0	0.041	0.019	21.043	0.060	0.060	0.000	0.000	0.000	0.000
42	A	91	MET	0	-0.014	-0.015	16.168	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	92	GLU	-1	-0.785	-0.872	16.660	-0.105	-0.105	0.000	0.000	0.000	0.000
44	A	93	VAL	0	-0.003	-0.005	11.166	-0.112	-0.112	0.000	0.000	0.000	0.000
45	A	94	SER	0	0.032	0.025	11.814	0.215	0.215	0.000	0.000	0.000	0.000
46	A	95	PRO	0	0.066	0.037	7.656	-0.270	-0.270	0.000	0.000	0.000	0.000
47	A	96	GLY	0	0.047	0.012	10.051	0.137	0.137	0.000	0.000	0.000	0.000
48	A	97	MET	0	-0.016	-0.024	9.997	0.012	0.012	0.000	0.000	0.000	0.000
49	A	98	ALA	0	0.011	0.010	7.582	0.320	0.320	0.000	0.000	0.000	0.000
50	A	99	VAL	0	0.015	0.006	8.712	0.046	0.046	0.000	0.000	0.000	0.000
51	A	100	HIS	0	0.013	0.020	10.942	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	101	ARG	1	0.902	0.946	2.025	-25.410	-26.574	8.617	-3.795	-3.658	0.046
53	A	102	VAL	0	0.027	0.013	9.535	-0.191	-0.191	0.000	0.000	0.000	0.000
54	A	103	THR	0	0.010	-0.018	11.839	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	104	ASP	-1	-0.859	-0.903	12.402	0.692	0.692	0.000	0.000	0.000	0.000
56	A	105	ILE	0	0.016	0.006	8.866	-0.089	-0.089	0.000	0.000	0.000	0.000
57	A	106	ALA	0	0.036	0.014	13.533	-0.108	-0.108	0.000	0.000	0.000	0.000
58	A	107	LEU	0	-0.038	-0.016	16.561	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	108	LYS	1	0.772	0.868	15.234	-0.643	-0.643	0.000	0.000	0.000	0.000
60	A	109	ALA	0	-0.005	0.027	16.908	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	110	SER	0	-0.016	-0.036	18.753	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	111	ASN	0	-0.014	-0.009	22.373	0.045	0.045	0.000	0.000	0.000	0.000
63	A	112	VAL	0	-0.023	0.013	20.789	0.003	0.003	0.000	0.000	0.000	0.000
64	A	113	ARG	1	0.883	0.948	23.947	-0.082	-0.082	0.000	0.000	0.000	0.000
65	A	114	LEU	0	0.039	0.016	18.934	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	115	GLY	0	0.042	0.013	22.496	0.014	0.014	0.000	0.000	0.000	0.000
67	A	116	GLN	0	0.032	0.004	22.052	0.027	0.027	0.000	0.000	0.000	0.000
68	A	117	MET	0	-0.007	-0.003	16.878	0.018	0.018	0.000	0.000	0.000	0.000
69	A	118	ILE	0	-0.044	-0.007	18.588	0.012	0.012	0.000	0.000	0.000	0.000
70	A	119	VAL	0	0.001	-0.004	14.797	0.009	0.009	0.000	0.000	0.000	0.000
71	A	120	GLU	-1	-0.825	-0.914	17.335	0.078	0.078	0.000	0.000	0.000	0.000
72	A	121	ARG	1	0.923	0.953	17.766	-0.122	-0.122	0.000	0.000	0.000	0.000
73	A	122	ALA	0	-0.031	-0.009	16.023	0.037	0.037	0.000	0.000	0.000	0.000
74	A	123	PHE	0	0.034	0.016	14.442	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	124	GLY	0	0.021	0.014	14.669	0.097	0.097	0.000	0.000	0.000	0.000
76	A	125	SER	0	-0.058	-0.030	15.552	-0.102	-0.102	0.000	0.000	0.000	0.000
77	A	126	LEU	0	-0.011	-0.003	15.673	0.072	0.072	0.000	0.000	0.000	0.000
78	A	127	ALA	0	0.003	0.008	18.976	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	128	LEU	0	-0.012	-0.001	18.015	0.045	0.045	0.000	0.000	0.000	0.000
80	A	129	TYR	0	0.056	0.027	22.582	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	130	HIS	0	0.025	-0.002	26.135	0.005	0.005	0.000	0.000	0.000	0.000
82	A	131	LYS	1	0.887	0.938	28.184	0.033	0.033	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.835	-0.896	29.831	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	133	GLN	0	0.023	-0.002	28.168	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	134	SER	0	0.031	0.014	26.360	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	135	THR	0	-0.041	-0.022	24.846	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	136	VAL	0	-0.022	-0.010	23.174	0.000	0.000	0.000	0.000	0.000	0.000
88	A	137	LEU	0	-0.013	0.000	21.695	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	138	HIS	0	0.037	0.035	20.598	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	139	SER	0	-0.011	-0.019	18.527	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	140	GLY	0	-0.011	-0.014	16.913	0.012	0.012	0.000	0.000	0.000	0.000
92	A	141	ASP	-1	-0.913	-0.961	16.140	-0.530	-0.530	0.000	0.000	0.000	0.000
93	A	142	VAL	0	0.010	0.003	14.706	-0.108	-0.108	0.000	0.000	0.000	0.000
94	A	143	VAL	0	-0.046	-0.027	12.119	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	144	LEU	0	-0.067	-0.029	11.365	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	145	ASP	-1	-0.848	-0.922	11.626	-1.292	-1.292	0.000	0.000	0.000	0.000
97	A	146	ALA	0	-0.081	-0.031	9.528	-0.370	-0.370	0.000	0.000	0.000	0.000
98	A	147	ILE	0	-0.087	-0.055	7.006	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	148	GLY	0	0.016	0.024	8.059	-0.699	-0.699	0.000	0.000	0.000	0.000
100	A	149	SER	0	-0.035	-0.032	9.830	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	150	GLU	-1	-0.796	-0.909	12.442	-1.138	-1.138	0.000	0.000	0.000	0.000
102	A	151	VAL	0	0.025	0.003	16.158	0.004	0.004	0.000	0.000	0.000	0.000
103	A	152	ARG	1	0.871	0.922	19.106	0.613	0.613	0.000	0.000	0.000	0.000
104	A	153	LYS	1	0.805	0.910	12.592	1.935	1.935	0.000	0.000	0.000	0.000
105	A	154	ARG	1	0.806	0.930	15.605	0.418	0.418	0.000	0.000	0.000	0.000
106	A	155	THR	0	-0.039	-0.040	16.430	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	156	LYS	1	0.880	0.936	18.365	0.584	0.584	0.000	0.000	0.000	0.000
108	A	157	PRO	0	-0.015	0.004	22.162	0.005	0.005	0.000	0.000	0.000	0.000
109	A	158	SER	0	0.020	0.022	24.517	0.008	0.008	0.000	0.000	0.000	0.000
110	A	159	THR	0	0.009	-0.018	26.452	0.017	0.017	0.000	0.000	0.000	0.000
111	A	160	SER	0	-0.048	-0.043	29.353	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	161	TRP	0	-0.065	-0.047	30.998	0.006	0.006	0.000	0.000	0.000	0.000
113	A	162	THR	0	-0.006	-0.016	33.828	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	163	GLU	-1	-0.874	-0.915	36.486	-0.066	-0.066	0.000	0.000	0.000	0.000
115	A	164	VAL	0	0.019	-0.007	40.156	0.002	0.002	0.000	0.000	0.000	0.000
116	A	165	ILE	0	-0.022	0.012	42.281	0.002	0.002	0.000	0.000	0.000	0.000
117	A	166	CYS	0	-0.031	-0.033	45.349	0.002	0.002	0.000	0.000	0.000	0.000
118	A	167	ALA	0	-0.003	0.004	48.607	0.002	0.002	0.000	0.000	0.000	0.000
119	A	168	ILE	0	-0.016	0.009	44.930	0.003	0.003	0.000	0.000	0.000	0.000
120	A	169	THR	0	0.024	-0.016	48.605	0.002	0.002	0.000	0.000	0.000	0.000
121	A	170	PRO	0	0.039	-0.009	49.327	0.001	0.001	0.000	0.000	0.000	0.000
122	A	171	ASP	-1	-0.827	-0.902	49.350	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	172	HIS	0	0.032	0.018	42.093	0.008	0.008	0.000	0.000	0.000	0.000
124	A	173	ALA	0	0.056	0.035	44.719	0.001	0.001	0.000	0.000	0.000	0.000
125	A	174	VAL	0	-0.045	-0.027	45.229	0.004	0.004	0.000	0.000	0.000	0.000
126	A	175	LEU	0	-0.012	-0.015	42.214	0.006	0.006	0.000	0.000	0.000	0.000
127	A	176	ILE	0	0.038	0.023	39.973	0.005	0.005	0.000	0.000	0.000	0.000
128	A	177	ASN	0	-0.049	-0.045	40.372	0.004	0.004	0.000	0.000	0.000	0.000
129	A	178	ARG	1	0.918	0.964	41.586	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	179	GLN	0	-0.011	0.005	37.316	0.012	0.012	0.000	0.000	0.000	0.000
131	A	180	ASN	0	-0.042	-0.024	31.740	0.000	0.000	0.000	0.000	0.000	0.000
132	A	181	ARG	1	0.844	0.951	34.484	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	182	SER	0	-0.037	-0.026	33.330	0.008	0.008	0.000	0.000	0.000	0.000
134	A	183	GLY	0	0.037	0.030	35.420	0.002	0.002	0.000	0.000	0.000	0.000
135	A	184	SER	0	-0.022	-0.002	37.404	0.008	0.008	0.000	0.000	0.000	0.000
136	A	185	MET	0	-0.031	-0.018	41.028	0.001	0.001	0.000	0.000	0.000	0.000
137	A	186	ILE	0	0.029	0.021	42.923	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	187	GLN	0	-0.028	-0.033	44.932	0.003	0.003	0.000	0.000	0.000	0.000
139	A	188	SER	0	0.011	0.008	48.709	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	189	GLY	0	-0.042	-0.015	50.396	0.001	0.001	0.000	0.000	0.000	0.000
141	A	190	MET	0	-0.036	0.010	46.861	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	191	SER	0	0.025	0.005	46.644	0.002	0.002	0.000	0.000	0.000	0.000
143	A	192	MET	0	-0.038	-0.022	40.906	0.005	0.005	0.000	0.000	0.000	0.000
144	A	193	PHE	0	0.051	0.023	35.813	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	194	ILE	0	-0.054	-0.021	36.222	0.007	0.007	0.000	0.000	0.000	0.000
146	A	195	LEU	0	0.031	0.008	31.015	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	196	GLU	-1	-0.825	-0.860	29.257	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	197	THR	0	-0.022	-0.026	25.523	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	198	GLU	-1	-0.925	-0.951	22.778	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	199	PRO	0	-0.025	-0.024	19.305	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	200	ALA	0	0.020	0.029	21.362	0.007	0.007	0.000	0.000	0.000	0.000
152	A	201	GLY	0	0.040	-0.009	21.698	0.018	0.018	0.000	0.000	0.000	0.000
153	A	202	TYR	0	0.011	-0.020	20.202	0.015	0.015	0.000	0.000	0.000	0.000
154	A	203	VAL	0	-0.011	0.011	25.362	0.003	0.003	0.000	0.000	0.000	0.000
155	A	204	LEU	0	0.014	0.004	25.334	0.011	0.011	0.000	0.000	0.000	0.000
156	A	205	LYS	1	0.800	0.898	27.174	0.192	0.192	0.000	0.000	0.000	0.000
157	A	206	ALA	0	0.024	0.015	28.978	0.006	0.006	0.000	0.000	0.000	0.000
158	A	207	ALA	0	0.025	0.012	31.473	0.008	0.008	0.000	0.000	0.000	0.000
159	A	208	ASN	0	-0.019	-0.022	31.238	0.020	0.020	0.000	0.000	0.000	0.000
160	A	209	GLU	-1	-0.750	-0.870	31.994	-0.149	-0.149	0.000	0.000	0.000	0.000
161	A	210	ALA	0	0.033	0.037	34.800	0.002	0.002	0.000	0.000	0.000	0.000
162	A	211	GLU	-1	-0.787	-0.897	36.672	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	212	LYS	1	0.727	0.835	33.388	0.142	0.142	0.000	0.000	0.000	0.000
164	A	213	SER	0	-0.053	-0.030	38.592	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	214	ALA	0	-0.015	0.005	41.175	0.001	0.001	0.000	0.000	0.000	0.000
166	A	215	ASN	0	-0.088	-0.027	42.930	0.006	0.006	0.000	0.000	0.000	0.000
167	A	216	ILE	0	-0.031	-0.007	39.283	0.003	0.003	0.000	0.000	0.000	0.000
168	A	217	THR	0	-0.021	-0.007	42.115	0.005	0.005	0.000	0.000	0.000	0.000
169	A	218	ILE	0	-0.005	-0.010	35.295	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	219	ILE	0	-0.031	-0.009	38.262	0.008	0.008	0.000	0.000	0.000	0.000
171	A	220	ASP	-1	-0.716	-0.857	33.697	0.026	0.026	0.000	0.000	0.000	0.000
172	A	221	VAL	0	0.009	0.006	29.349	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	222	LYS	1	0.816	0.902	28.617	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	223	ALA	0	0.008	0.004	25.039	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	224	VAL	0	-0.013	-0.018	21.098	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	225	GLY	0	0.003	0.002	21.782	0.015	0.015	0.000	0.000	0.000	0.000
177	A	226	ALA	0	-0.021	-0.016	21.539	-0.025	-0.025	0.000	0.000	0.000	0.000
178	A	227	PHE	0	-0.003	0.008	22.552	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	228	GLY	0	-0.016	0.013	25.560	0.025	0.025	0.000	0.000	0.000	0.000
180	A	229	ARG	1	0.802	0.874	26.523	0.034	0.034	0.000	0.000	0.000	0.000
181	A	230	LEU	0	0.004	0.006	30.298	0.010	0.010	0.000	0.000	0.000	0.000
182	A	231	THR	0	-0.041	-0.030	32.963	0.002	0.002	0.000	0.000	0.000	0.000
183	A	232	LEU	0	0.039	0.020	36.171	0.007	0.007	0.000	0.000	0.000	0.000
184	A	233	ALA	0	0.012	0.012	39.261	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	234	GLY	0	0.058	0.021	43.075	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	235	LYS	1	0.941	0.970	46.301	0.041	0.041	0.000	0.000	0.000	0.000
187	A	236	GLU	-1	-0.835	-0.907	47.565	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	237	GLY	0	0.087	0.041	47.332	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	238	ASP	-1	-0.870	-0.945	45.774	-0.060	-0.060	0.000	0.000	0.000	0.000
190	A	239	VAL	0	-0.029	-0.027	42.702	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	240	GLU	-1	-0.913	-0.951	42.585	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	241	GLU	-1	-0.762	-0.847	42.696	-0.122	-0.122	0.000	0.000	0.000	0.000
193	A	242	ALA	0	-0.014	0.002	39.812	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	243	ALA	0	-0.002	-0.004	38.382	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	244	ALA	0	-0.003	-0.001	38.022	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	245	ALA	0	-0.034	-0.024	37.459	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	246	ALA	0	-0.013	-0.005	34.182	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	247	ILE	0	0.005	0.006	33.236	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	248	ARG	1	0.822	0.871	33.514	0.118	0.118	0.000	0.000	0.000	0.000
200	A	249	ALA	0	-0.016	0.001	31.012	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	250	ILE	0	0.031	0.010	28.604	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	251	ASP	-1	-0.853	-0.911	28.953	-0.259	-0.259	0.000	0.000	0.000	0.000
203	A	252	GLN	0	-0.047	-0.028	30.039	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	253	ILE	0	-0.062	-0.033	24.545	-0.033	-0.033	0.000	0.000	0.000	0.000
205	A	254	SER	0	0.002	-0.004	25.447	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	255	ASN	0	-0.061	-0.028	26.328	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	256	TYR	0	-0.025	0.002	22.988	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:GLN)