FMO DATABASE

FMODB ID: N9VMQ

Calculation Name: 5CDD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CDD

Chain ID: A

ChEMBL ID:

UniProt ID: D1FK67

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2238248.992154
FMO2-HF: Nuclear repulsion	2154285.416265
FMO2-HF: Total energy	-83963.57589
FMO2-MP2: Total energy	-84207.828262

3D Structure Molmil

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:1:ILE)

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

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.
-3.132	1.47	0.214	-1.762	-3.054	-0.004

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.012

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	3	ILE	0	0.020	0.000	2.873	-3.026	0.100	0.170	-1.322	-1.973	-0.001
4	A	4	GLY	0	0.000	0.012	5.063	0.115	0.245	-0.001	-0.007	-0.122	0.000
5	A	5	ASN	0	-0.026	-0.001	8.562	0.156	0.156	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.985	0.996	8.730	-0.117	-0.117	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.008	-0.003	8.669	0.132	0.132	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.028	-0.022	10.064	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.899	-0.946	13.008	0.201	0.201	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.053	-0.017	16.032	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.012	-0.005	14.192	0.060	0.060	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.011	0.006	17.359	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.004	-0.004	19.058	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.042	-0.023	20.605	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.002	-0.010	23.493	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.875	-0.912	25.404	0.133	0.133	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.083	-0.057	23.003	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.009	-0.028	23.811	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.792	-0.843	22.597	0.094	0.094	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.028	-0.040	19.552	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.954	-0.978	18.272	0.092	0.092	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.012	-0.031	21.203	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.014	0.016	24.545	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.005	0.002	19.192	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.010	-0.006	23.214	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.830	-0.909	24.880	0.050	0.050	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.010	-0.001	25.566	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.010	-0.007	22.166	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.027	-0.008	26.639	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.795	0.885	29.814	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.018	0.000	29.686	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.122	-0.041	25.074	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.013	0.011	28.287	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.963	-0.979	24.918	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.014	-0.014	18.890	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.007	0.008	17.968	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.044	0.029	15.447	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.001	-0.008	13.192	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.095	0.044	11.454	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.942	0.967	12.929	0.289	0.289	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.004	-0.014	16.715	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.026	0.013	17.020	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.052	-0.026	15.511	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.777	0.892	19.864	0.148	0.148	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.020	0.002	23.169	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.026	0.010	24.317	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.912	0.954	23.878	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.036	0.015	26.752	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.020	-0.014	25.059	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.028	0.000	27.703	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.851	-0.898	31.210	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.043	-0.035	34.303	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	TRP	0	0.016	0.017	34.090	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.025	0.007	36.063	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.011	0.014	36.749	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.004	0.003	40.516	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.012	-0.006	43.395	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.015	-0.006	45.627	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.015	0.007	40.372	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.836	0.931	39.478	0.054	0.054	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.054	0.012	35.020	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.025	0.026	32.332	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.011	-0.002	27.792	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.033	0.025	26.709	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.867	-0.930	28.436	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.056	-0.022	29.147	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.073	-0.058	24.125	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.013	-0.010	24.429	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.002	0.013	24.173	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.009	-0.006	24.362	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.845	-0.914	20.353	-0.139	-0.139	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.010	0.031	19.557	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.013	0.001	20.197	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.052	0.032	19.259	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.810	0.884	19.913	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.751	-0.866	22.000	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.054	0.014	19.042	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.041	0.001	17.649	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.001	-0.003	17.336	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.002	0.014	14.937	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.004	-0.016	13.456	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.077	-0.037	12.299	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.022	-0.038	12.374	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	0.018	8.468	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.047	-0.017	7.171	-0.292	-0.292	0.000	0.000	0.000	0.000
86	A	86	ARG	1	1.011	1.021	8.873	0.558	0.558	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.012	-0.007	10.498	0.083	0.083	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.018	-0.032	12.748	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.809	0.887	15.491	0.219	0.219	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.044	0.030	18.132	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.035	0.019	21.372	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.890	0.943	20.266	0.155	0.155	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.848	0.911	25.151	0.101	0.101	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.016	-0.001	26.308	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.844	0.918	30.064	0.058	0.058	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.014	-0.006	32.393	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.026	0.010	33.111	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.049	0.021	37.783	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.057	-0.042	39.651	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.004	-0.008	42.449	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.010	0.001	45.014	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.019	-0.001	46.882	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.928	0.964	50.468	0.020	0.020	0.000	0.000	0.000	0.000
104	A	104	GLN	0	0.064	0.027	53.790	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.051	-0.017	56.202	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.016	0.000	51.953	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.037	0.017	51.362	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	CYS	0	-0.048	-0.003	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.028	0.001	45.087	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.011	-0.003	39.343	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.912	0.962	41.238	0.046	0.046	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.004	0.009	35.680	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.010	-0.008	36.606	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.029	0.009	31.539	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.037	-0.004	32.124	0.003	0.003	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.012	0.019	30.239	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.842	0.885	23.596	0.151	0.151	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.027	-0.030	24.761	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.003	0.023	29.066	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.013	-0.005	32.651	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.012	-0.013	35.519	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.911	-0.945	37.983	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.804	-0.873	34.796	-0.076	-0.076	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.041	-0.027	35.993	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.026	-0.004	38.791	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.017	-0.025	39.820	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.888	-0.939	41.173	-0.051	-0.051	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.014	-0.005	38.759	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.024	-0.028	35.811	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.022	-0.014	38.197	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.021	0.023	37.257	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.026	-0.029	39.896	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.034	-0.019	40.623	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.071	0.023	43.448	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.025	0.011	43.124	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.019	-0.015	45.203	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.015	-0.010	47.444	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.017	-0.017	40.773	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.008	0.004	41.927	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.013	0.020	36.436	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.019	0.043	36.146	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.846	-0.927	34.201	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.005	-0.005	32.641	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.787	-0.882	28.468	-0.102	-0.102	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.029	-0.007	27.639	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.029	0.011	27.215	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.001	-0.010	20.573	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.007	0.006	25.615	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.021	-0.014	22.629	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.027	0.028	25.669	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.014	0.003	20.774	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.941	0.967	18.096	0.255	0.255	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.887	0.948	12.675	0.429	0.429	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.033	0.038	17.297	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.005	-0.010	14.829	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.020	-0.027	12.262	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.003	0.007	15.792	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.006	18.575	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.023	0.007	19.285	0.011	0.011	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.002	-0.005	21.302	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.882	-0.949	22.015	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.843	0.906	23.927	0.100	0.100	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.019	0.009	27.681	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.073	-0.023	22.778	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.730	-0.834	23.260	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.018	0.023	26.048	0.007	0.007	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.006	-0.013	26.884	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.007	0.002	28.870	0.005	0.005	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.017	0.004	31.493	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.004	-0.034	34.735	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.015	0.010	36.779	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.046	0.024	40.567	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.029	0.013	43.500	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.008	-0.003	46.342	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.025	-0.017	44.610	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.052	-0.040	40.616	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.085	0.043	40.017	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.006	0.042	36.876	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.047	0.047	33.695	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.005	0.002	30.246	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.016	0.011	28.971	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.708	0.818	21.462	0.108	0.108	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.041	0.004	23.408	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.036	0.016	21.819	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.030	-0.031	22.847	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.856	-0.941	23.180	-0.119	-0.119	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.824	-0.888	21.828	-0.170	-0.170	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.108	-0.026	17.688	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.014	-0.002	14.027	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.021	0.017	11.742	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.001	-0.008	9.936	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	TRP	0	-0.038	-0.044	5.783	0.156	0.156	0.000	0.000	0.000	0.000
193	A	193	MET	0	0.003	0.009	3.776	-0.436	-0.002	0.003	-0.065	-0.372	0.000
194	A	194	ILE	0	-0.038	-0.017	3.355	-1.326	-0.543	0.043	-0.359	-0.468	-0.003
195	A	195	GLY	0	0.001	0.008	4.801	-0.206	-0.077	-0.001	-0.009	-0.119	0.000
196	A	196	PRO	0	0.002	0.001	5.908	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.006	0.013	9.273	0.070	0.070	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.013	-0.015	12.576	0.034	0.034	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.003	-0.003	14.994	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.004	0.005	17.444	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.010	0.008	21.208	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.941	-0.973	23.519	0.053	0.053	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.041	-0.030	27.243	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.968	0.981	29.512	-0.067	-0.067	0.000	0.000	0.000	0.000
205	A	205	SER	0	0.025	0.027	33.105	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.071	-0.066	34.484	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.053	-0.038	37.334	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.122	0.100	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000

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