FMO DATABASE

FMODB ID: KG7K3

Calculation Name: 2AH5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AH5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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:

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2460396.361343
FMO2-HF: Nuclear repulsion	2378856.646492
FMO2-HF: Total energy	-81539.714852
FMO2-MP2: Total energy	-81780.092036

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:MET)

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

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.
-26.213	-14.512	7.359	-6.573	-12.488	-0.056

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.003

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	SER	0	-0.041	-0.014	3.577	-2.837	-0.826	0.003	-0.862	-1.152	0.002
4	A	4	ILE	0	-0.040	0.000	2.467	-1.087	0.042	0.911	-0.702	-1.338	-0.001
5	A	5	THR	0	-0.001	-0.017	5.638	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.003	0.005	8.561	0.147	0.147	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.004	0.014	7.433	-0.193	-0.193	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.028	-0.017	10.087	0.227	0.227	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.050	0.015	12.479	-0.106	-0.106	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.686	-0.825	15.056	-0.392	-0.392	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.051	-0.038	18.062	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.783	-0.862	21.002	-0.351	-0.351	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.019	0.021	22.044	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.022	-0.023	16.135	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.015	0.009	16.688	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.000	-0.024	19.880	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.773	-0.849	23.597	-0.297	-0.297	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.041	-0.073	25.994	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.034	-0.049	28.392	0.029	0.029	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.008	-0.003	30.163	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.060	0.031	32.762	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.063	-0.025	28.527	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.006	0.004	33.004	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.028	-0.040	35.222	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.008	0.018	35.800	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.003	-0.005	32.817	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.022	-0.010	38.223	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.085	-0.060	40.900	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.001	-0.015	40.280	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.034	0.000	39.168	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.846	0.923	44.327	0.115	0.115	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.856	-0.895	45.900	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.042	-0.022	44.060	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.034	0.006	48.061	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.044	-0.024	45.215	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.017	-0.019	46.325	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.013	0.004	41.067	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.015	0.004	38.698	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.803	-0.888	37.653	-0.139	-0.139	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.040	0.004	35.633	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.885	0.948	32.803	0.133	0.133	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.005	-0.023	32.943	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	0.004	33.733	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.961	0.972	29.343	0.192	0.192	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.009	0.021	29.204	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.033	-0.027	29.692	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.103	-0.033	27.642	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.074	0.032	25.075	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.044	-0.009	25.813	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.027	0.017	27.700	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.023	0.015	30.029	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.884	-0.958	33.205	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.012	-0.007	31.888	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.005	0.007	32.159	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.034	0.016	34.512	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.015	-0.008	37.063	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.108	-0.061	35.195	0.007	0.007	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.082	-0.038	38.394	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.009	0.021	41.355	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.027	0.020	43.111	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.989	0.983	42.384	0.072	0.072	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.952	-0.989	43.917	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.007	-0.008	45.574	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.035	0.009	38.853	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.028	0.007	40.942	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.902	-0.939	42.224	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.044	0.017	41.088	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.005	-0.006	36.915	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.035	-0.016	39.063	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.013	0.011	41.444	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.060	0.040	32.997	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.868	0.902	31.985	0.192	0.192	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.100	-0.055	37.994	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.025	-0.021	37.646	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.039	0.004	30.244	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.846	0.923	33.148	0.214	0.214	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.014	0.002	36.860	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.857	0.916	38.451	0.165	0.165	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.007	0.004	35.482	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.038	-0.012	31.080	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.006	-0.011	31.711	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.825	-0.858	33.909	-0.181	-0.181	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.002	-0.010	28.651	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.049	-0.010	27.845	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.038	0.022	22.659	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.006	0.015	21.294	0.034	0.034	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.010	-0.018	22.518	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.066	-0.043	18.436	0.011	0.011	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.003	0.022	17.735	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.004	0.003	17.976	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.811	-0.908	16.917	-0.710	-0.710	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.024	-0.006	11.616	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.014	-0.012	13.572	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.922	-0.945	15.043	-0.635	-0.635	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.934	-0.966	11.266	-1.101	-1.101	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.024	-0.011	8.370	-0.170	-0.170	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.014	-0.033	11.087	-0.057	-0.057	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.087	-0.034	11.872	0.068	0.068	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.073	-0.045	7.930	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.075	-0.035	4.144	-0.721	-0.562	-0.001	-0.014	-0.144	0.000
101	A	101	PRO	0	0.008	0.041	10.944	0.108	0.108	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.004	-0.005	11.993	-0.165	-0.165	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.054	-0.025	13.877	0.152	0.152	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.025	-0.002	15.719	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.005	-0.005	16.594	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.025	-0.019	18.845	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.052	0.020	21.752	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.756	0.868	24.648	0.352	0.352	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.741	-0.830	26.462	-0.239	-0.239	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.036	0.020	26.019	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.009	-0.008	27.568	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.003	-0.019	29.840	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.038	0.022	24.374	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.002	0.010	25.775	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.863	-0.940	27.218	-0.251	-0.251	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.017	0.006	26.151	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.034	0.015	23.805	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.857	0.917	25.449	0.314	0.314	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.042	-0.029	28.276	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.039	-0.011	26.134	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.964	-0.972	26.366	-0.334	-0.334	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.038	0.014	21.119	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.030	-0.025	21.792	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.031	-0.021	21.953	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.003	0.011	18.035	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.046	-0.025	16.218	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.828	-0.909	17.469	-0.614	-0.614	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.046	-0.036	19.345	0.060	0.060	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.054	-0.029	19.630	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.031	-0.035	19.528	0.058	0.058	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.040	0.005	22.083	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.024	-0.023	24.735	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.055	-0.044	26.903	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.022	-0.031	29.406	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.919	-0.947	25.942	-0.216	-0.216	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.005	0.000	24.116	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.024	0.000	26.079	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.025	-0.018	24.382	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.823	0.885	18.514	0.455	0.455	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.045	0.022	18.810	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.847	-0.914	19.682	-0.223	-0.223	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.018	-0.001	20.041	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.013	0.002	14.810	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.018	-0.003	17.246	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.025	-0.007	19.100	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.006	0.016	17.051	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.012	-0.010	12.647	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.029	-0.018	16.506	0.038	0.038	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.065	-0.033	19.802	0.032	0.032	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.010	0.016	17.116	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.099	-0.038	17.449	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.024	0.001	12.503	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.008	-0.008	12.490	0.036	0.036	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.025	0.008	11.609	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.870	-0.953	8.360	-0.147	-0.147	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.036	-0.016	6.745	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.028	0.024	8.379	-0.324	-0.324	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.008	-0.002	5.072	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.005	0.007	8.157	0.104	0.104	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.023	-0.008	9.497	-0.059	-0.059	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.035	0.003	12.265	0.108	0.108	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.749	-0.868	15.677	-0.479	-0.479	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.002	-0.025	18.586	0.082	0.082	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.858	0.893	18.490	0.175	0.175	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.014	-0.006	19.561	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.743	-0.835	15.879	-0.512	-0.512	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.040	-0.011	13.490	-0.030	-0.030	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.055	-0.030	15.493	0.025	0.025	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.065	0.042	17.512	0.026	0.026	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.005	0.008	11.821	0.018	0.018	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.924	0.968	13.438	0.117	0.117	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.985	-1.013	14.989	-0.167	-0.167	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.050	-0.041	14.860	0.015	0.015	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.016	-0.001	12.859	0.025	0.025	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.043	0.015	9.633	0.031	0.031	0.000	0.000	0.000	0.000
176	A	176	GLN	0	0.039	0.020	2.646	-2.129	-1.142	0.087	-0.458	-0.617	-0.003
177	A	177	LYS	1	0.799	0.877	7.701	0.486	0.486	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.013	0.005	7.094	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.004	-0.003	10.156	0.109	0.109	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.012	-0.002	13.522	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.002	-0.027	15.796	0.063	0.063	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.080	-0.030	14.671	0.035	0.035	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.012	0.011	20.733	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.080	-0.041	22.105	0.033	0.033	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.019	0.010	22.140	0.034	0.034	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.939	-0.968	22.417	-0.232	-0.232	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.026	-0.010	18.347	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.023	-0.019	19.728	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.820	-0.893	21.515	-0.198	-0.198	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.000	0.008	16.688	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.028	0.001	15.279	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.071	-0.023	17.254	0.053	0.053	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.021	-0.008	16.262	0.040	0.040	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.081	-0.034	13.374	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.004	0.008	11.161	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.822	-0.905	5.895	-0.532	-0.532	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.034	-0.023	6.429	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.029	-0.018	8.437	0.089	0.089	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.000	0.013	11.987	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.006	-0.016	14.064	0.096	0.096	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.856	0.905	16.215	0.445	0.445	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.050	0.027	14.988	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.041	0.011	13.350	-0.119	-0.119	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.839	-0.895	11.933	-0.658	-0.658	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.002	0.001	9.370	-0.122	-0.122	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.022	0.015	7.787	-0.489	-0.489	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.022	-0.011	6.457	-0.600	-0.600	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.051	-0.014	2.677	-3.023	-0.655	0.891	-1.090	-2.170	-0.009
209	A	209	PHE	0	0.018	-0.003	2.226	-5.573	-2.558	2.190	-2.237	-2.968	-0.021
210	A	210	GLN	0	-0.057	-0.015	2.458	-3.572	-1.540	3.278	-1.210	-4.099	-0.024

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