FMO DATABASE

FMODB ID: Q168Y

Calculation Name: 1W9Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W9Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YWN5

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3049708.741894
FMO2-HF: Nuclear repulsion	2951814.875853
FMO2-HF: Total energy	-97893.866041
FMO2-MP2: Total energy	-98176.567585

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-16.642	-15.105	10.696	-5.413	-6.821	0.003

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.032

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	29	PRO	0	-0.009	0.014	1.888	-0.886	0.250	2.776	-1.605	-2.307	-0.005
4	A	30	SER	0	-0.008	-0.009	5.124	-0.761	-0.781	-0.001	-0.005	0.026	0.000
5	A	31	ASN	0	0.061	0.022	8.023	-0.522	-0.522	0.000	0.000	0.000	0.000
6	A	32	VAL	0	-0.029	-0.016	8.109	0.352	0.352	0.000	0.000	0.000	0.000
7	A	33	LYS	1	0.924	0.955	8.430	0.375	0.375	0.000	0.000	0.000	0.000
8	A	34	LEU	0	0.053	0.049	5.406	0.077	0.077	0.000	0.000	0.000	0.000
9	A	35	SER	0	-0.033	-0.023	7.945	0.187	0.187	0.000	0.000	0.000	0.000
10	A	36	LYS	1	0.949	0.957	8.724	-0.233	-0.233	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.034	0.022	8.949	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	38	GLU	-1	-0.841	-0.913	4.080	-0.286	-0.204	-0.001	-0.013	-0.068	0.000
13	A	39	VAL	0	-0.005	-0.013	4.987	-0.625	-0.537	-0.001	-0.001	-0.086	0.000
14	A	40	GLU	-1	-0.950	-0.987	7.557	0.146	0.146	0.000	0.000	0.000	0.000
15	A	41	LYS	1	0.925	0.984	2.141	-14.009	-13.100	2.664	-1.347	-2.227	0.016
16	A	42	ILE	0	-0.049	-0.019	2.052	-0.702	-1.360	5.259	-2.442	-2.159	-0.008
17	A	43	ALA	0	-0.035	-0.010	5.653	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	44	VAL	0	0.057	0.048	9.407	0.136	0.136	0.000	0.000	0.000	0.000
19	A	45	THR	0	-0.032	-0.021	11.738	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	46	LYS	1	0.983	0.963	14.222	0.173	0.173	0.000	0.000	0.000	0.000
21	A	47	LYS	1	0.858	0.946	15.994	-0.126	-0.126	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.787	-0.904	11.672	0.101	0.101	0.000	0.000	0.000	0.000
23	A	49	MET	0	-0.005	0.001	16.202	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	50	PHE	0	-0.091	-0.044	19.198	0.002	0.002	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.834	-0.947	18.600	0.146	0.146	0.000	0.000	0.000	0.000
26	A	52	GLU	-1	-0.979	-0.962	18.959	0.041	0.041	0.000	0.000	0.000	0.000
27	A	53	LEU	0	-0.036	-0.035	21.805	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	54	ALA	0	-0.044	0.009	23.862	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	55	GLN	0	0.023	-0.005	25.617	0.003	0.003	0.000	0.000	0.000	0.000
30	A	56	CYS	0	-0.046	-0.037	28.416	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	57	ASN	0	-0.012	0.005	26.170	0.004	0.004	0.000	0.000	0.000	0.000
32	A	58	LEU	0	0.029	0.023	27.578	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	59	PRO	0	-0.011	-0.009	27.176	0.000	0.000	0.000	0.000	0.000	0.000
34	A	60	THR	0	-0.038	-0.024	27.396	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	61	ILE	0	-0.001	0.021	25.276	0.005	0.005	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.774	-0.896	29.186	0.019	0.019	0.000	0.000	0.000	0.000
37	A	63	LEU	0	0.007	0.004	32.551	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	64	ILE	0	0.011	-0.005	35.221	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	65	THR	0	-0.007	0.002	29.696	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	66	ARG	1	0.904	0.930	30.478	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	67	GLU	-1	-0.924	-0.960	31.981	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	68	HIS	0	-0.069	-0.019	33.233	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	69	THR	0	0.017	0.032	28.514	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	70	PHE	0	-0.001	-0.016	29.393	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	71	ASN	0	-0.040	-0.019	29.498	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	72	GLY	0	-0.012	-0.017	26.681	0.000	0.000	0.000	0.000	0.000	0.000
47	A	73	ASP	-1	-0.886	-0.924	24.636	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	74	VAL	0	0.099	0.031	22.285	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	75	ILE	0	0.008	0.008	20.291	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	76	ARG	1	0.864	0.934	23.729	0.090	0.090	0.000	0.000	0.000	0.000
51	A	77	PHE	0	-0.015	-0.014	26.980	0.003	0.003	0.000	0.000	0.000	0.000
52	A	78	ALA	0	0.006	0.009	25.427	0.005	0.005	0.000	0.000	0.000	0.000
53	A	79	ALA	0	-0.031	-0.018	26.814	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	TRP	0	-0.019	-0.030	28.391	0.006	0.006	0.000	0.000	0.000	0.000
55	A	81	LEU	0	-0.003	0.016	30.957	0.003	0.003	0.000	0.000	0.000	0.000
56	A	82	PHE	0	-0.007	-0.019	31.796	0.005	0.005	0.000	0.000	0.000	0.000
57	A	83	LEU	0	0.016	0.012	31.993	0.000	0.000	0.000	0.000	0.000	0.000
58	A	84	MET	0	-0.071	-0.013	34.938	0.001	0.001	0.000	0.000	0.000	0.000
59	A	85	ASN	0	-0.048	-0.026	36.372	0.006	0.006	0.000	0.000	0.000	0.000
60	A	86	GLY	0	0.022	0.011	37.651	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	87	GLN	0	0.061	0.017	36.245	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	88	LYS	1	0.913	0.966	37.803	0.039	0.039	0.000	0.000	0.000	0.000
63	A	89	LEU	0	-0.022	-0.006	41.532	0.003	0.003	0.000	0.000	0.000	0.000
64	A	90	MET	0	0.010	0.020	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	91	ILE	0	-0.060	-0.024	43.644	0.003	0.003	0.000	0.000	0.000	0.000
66	A	92	ALA	0	-0.056	-0.040	46.082	0.000	0.000	0.000	0.000	0.000	0.000
67	A	93	ASN	0	-0.025	0.013	44.109	0.000	0.000	0.000	0.000	0.000	0.000
68	A	94	ASN	0	0.052	0.021	39.975	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	95	VAL	0	-0.015	-0.010	43.304	0.003	0.003	0.000	0.000	0.000	0.000
70	A	96	ALA	0	0.006	-0.004	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.026	0.002	40.498	0.002	0.002	0.000	0.000	0.000	0.000
72	A	98	ARG	1	0.892	0.950	34.219	0.032	0.032	0.000	0.000	0.000	0.000
73	A	99	MET	0	0.008	0.014	37.627	0.004	0.004	0.000	0.000	0.000	0.000
74	A	100	GLY	0	-0.022	-0.003	37.689	0.000	0.000	0.000	0.000	0.000	0.000
75	A	101	MET	0	0.037	0.021	36.833	0.003	0.003	0.000	0.000	0.000	0.000
76	A	102	GLN	0	0.001	0.006	40.438	0.000	0.000	0.000	0.000	0.000	0.000
77	A	103	TYR	0	-0.015	-0.022	42.815	0.000	0.000	0.000	0.000	0.000	0.000
78	A	104	ALA	0	0.031	0.019	42.329	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	105	THR	0	0.001	0.001	42.854	0.002	0.002	0.000	0.000	0.000	0.000
80	A	106	ASN	0	0.010	0.002	44.768	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.045	0.006	46.889	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	108	ALA	0	-0.069	-0.022	48.999	0.000	0.000	0.000	0.000	0.000	0.000
83	A	109	GLY	0	0.009	0.012	45.925	0.001	0.001	0.000	0.000	0.000	0.000
84	A	110	ASN	0	-0.044	-0.016	46.031	0.003	0.003	0.000	0.000	0.000	0.000
85	A	111	ASN	0	-0.003	0.003	43.251	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	112	VAL	0	-0.015	-0.009	46.709	0.002	0.002	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.973	0.972	47.138	0.009	0.009	0.000	0.000	0.000	0.000
88	A	114	ILE	0	-0.013	0.018	43.069	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.046	-0.012	47.337	0.002	0.002	0.000	0.000	0.000	0.000
90	A	116	TYR	0	-0.042	-0.045	41.497	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	117	VAL	0	0.003	0.005	47.324	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	THR	0	-0.020	-0.015	47.458	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	119	SER	0	0.008	0.007	48.119	0.001	0.001	0.000	0.000	0.000	0.000
94	A	120	ASN	0	0.006	-0.001	47.985	0.000	0.000	0.000	0.000	0.000	0.000
95	A	121	ASN	0	-0.025	-0.022	47.294	0.001	0.001	0.000	0.000	0.000	0.000
96	A	122	VAL	0	0.009	0.020	42.578	0.000	0.000	0.000	0.000	0.000	0.000
97	A	123	VAL	0	-0.003	-0.003	42.713	0.001	0.001	0.000	0.000	0.000	0.000
98	A	124	LYS	1	0.851	0.947	42.783	0.047	0.047	0.000	0.000	0.000	0.000
99	A	125	LEU	0	0.022	0.004	43.155	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	126	GLY	0	0.034	0.014	44.417	0.003	0.003	0.000	0.000	0.000	0.000
101	A	127	HIS	0	-0.031	-0.013	45.743	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	128	ILE	0	0.026	0.012	46.438	0.002	0.002	0.000	0.000	0.000	0.000
103	A	129	ALA	0	0.023	0.014	49.563	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ALA	0	0.032	0.017	50.851	0.000	0.000	0.000	0.000	0.000	0.000
105	A	131	GLY	0	-0.020	-0.015	51.084	0.000	0.000	0.000	0.000	0.000	0.000
106	A	132	VAL	0	-0.002	-0.023	53.531	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.028	0.025	50.146	0.001	0.001	0.000	0.000	0.000	0.000
108	A	134	ALA	0	-0.029	-0.009	52.443	0.000	0.000	0.000	0.000	0.000	0.000
109	A	135	ASN	0	-0.037	-0.026	52.244	0.001	0.001	0.000	0.000	0.000	0.000
110	A	136	PRO	0	0.041	0.014	52.744	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	137	TYR	0	0.016	0.015	48.622	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	138	SER	0	-0.024	-0.038	51.208	0.001	0.001	0.000	0.000	0.000	0.000
113	A	139	ASN	0	0.007	-0.018	50.030	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	140	LYS	1	0.891	1.000	49.992	0.040	0.040	0.000	0.000	0.000	0.000
115	A	141	GLY	0	0.076	0.043	46.816	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	142	SER	0	-0.007	-0.028	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	143	GLY	0	-0.018	-0.008	45.309	0.001	0.001	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.028	-0.001	41.616	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	PHE	0	0.001	-0.019	45.149	0.001	0.001	0.000	0.000	0.000	0.000
120	A	146	ILE	0	0.008	0.008	43.268	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	147	THR	0	0.015	-0.001	47.398	0.001	0.001	0.000	0.000	0.000	0.000
122	A	148	TYR	0	0.051	0.016	50.188	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.828	-0.905	51.667	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	150	HIS	0	-0.009	0.008	54.274	0.002	0.002	0.000	0.000	0.000	0.000
125	A	151	ASN	0	0.037	0.026	54.677	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	152	LEU	0	0.001	-0.021	51.948	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	ILE	0	-0.038	-0.002	55.097	0.001	0.001	0.000	0.000	0.000	0.000
128	A	154	SER	0	-0.013	-0.016	57.723	0.001	0.001	0.000	0.000	0.000	0.000
129	A	155	ASN	0	-0.041	-0.022	59.346	0.001	0.001	0.000	0.000	0.000	0.000
130	A	156	GLN	0	-0.028	-0.007	60.203	0.001	0.001	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.002	-0.009	58.615	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	158	GLU	-1	-0.864	-0.903	56.334	-0.036	-0.036	0.000	0.000	0.000	0.000
133	A	159	THR	0	0.006	-0.014	56.548	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	160	GLY	0	-0.032	-0.016	54.474	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	LYS	1	0.934	0.977	52.551	0.035	0.035	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.011	-0.003	46.884	0.002	0.002	0.000	0.000	0.000	0.000
137	A	163	CYS	0	-0.033	0.002	50.237	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	164	VAL	0	0.026	0.011	45.575	0.000	0.000	0.000	0.000	0.000	0.000
139	A	165	LEU	0	-0.015	-0.009	48.245	0.000	0.000	0.000	0.000	0.000	0.000
140	A	166	PHE	0	0.010	0.007	44.517	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	ILE	0	-0.018	-0.010	47.758	0.001	0.001	0.000	0.000	0.000	0.000
142	A	168	THR	0	0.035	0.003	47.107	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	169	SER	0	-0.043	-0.028	49.008	0.003	0.003	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.024	-0.020	49.035	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	171	SER	0	-0.021	-0.024	50.418	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	172	THR	0	0.039	0.032	47.340	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	THR	0	-0.002	-0.007	46.564	0.004	0.004	0.000	0.000	0.000	0.000
148	A	174	ALA	0	-0.057	-0.023	49.141	0.002	0.002	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.072	-0.039	50.776	0.002	0.002	0.000	0.000	0.000	0.000
150	A	176	SER	0	-0.009	-0.007	53.402	0.002	0.002	0.000	0.000	0.000	0.000
151	A	177	THR	0	-0.002	-0.030	55.985	0.002	0.002	0.000	0.000	0.000	0.000
152	A	178	ASN	0	-0.041	-0.006	55.680	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	179	SER	0	0.057	0.023	55.138	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	PHE	0	-0.024	0.015	52.227	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.049	0.020	52.634	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	TYR	0	0.058	0.018	51.031	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	183	SER	0	0.012	0.040	48.533	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	184	ALA	0	0.021	0.008	50.032	0.000	0.000	0.000	0.000	0.000	0.000
159	A	185	CYS	0	-0.040	0.000	48.696	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	186	SER	0	0.023	-0.027	50.894	0.000	0.000	0.000	0.000	0.000	0.000
161	A	187	VAL	0	-0.023	-0.008	46.671	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	188	PRO	0	-0.006	0.013	49.969	0.002	0.002	0.000	0.000	0.000	0.000
163	A	189	ILE	0	0.034	0.016	48.303	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	190	GLU	-1	-0.935	-0.995	47.851	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	191	ASP	-1	-0.884	-0.955	46.591	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	192	TRP	0	-0.068	-0.025	42.633	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	193	ASP	-1	-0.788	-0.914	38.831	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	194	PHE	0	-0.027	-0.018	38.316	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	195	ASN	0	-0.001	-0.005	33.747	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	196	MET	0	-0.042	0.010	36.586	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	197	ILE	0	-0.008	0.004	39.267	0.003	0.003	0.000	0.000	0.000	0.000
172	A	198	LYS	1	0.903	0.935	35.428	0.105	0.105	0.000	0.000	0.000	0.000
173	A	199	LEU	0	0.003	0.019	38.827	0.004	0.004	0.000	0.000	0.000	0.000
174	A	200	THR	0	-0.017	-0.013	37.975	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	201	ALA	0	0.034	0.001	38.726	0.005	0.005	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.977	-0.979	34.479	-0.130	-0.130	0.000	0.000	0.000	0.000
177	A	203	THR	0	0.008	0.011	37.265	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	204	SER	0	0.033	0.016	39.629	0.006	0.006	0.000	0.000	0.000	0.000
179	A	205	CYS	0	0.018	0.018	43.202	0.001	0.001	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.053	0.026	45.765	0.001	0.001	0.000	0.000	0.000	0.000
181	A	207	SER	0	0.050	0.034	46.402	0.001	0.001	0.000	0.000	0.000	0.000
182	A	208	LEU	0	0.026	0.001	42.484	0.002	0.002	0.000	0.000	0.000	0.000
183	A	209	THR	0	-0.006	0.011	46.255	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	ALA	0	0.010	0.007	49.075	0.001	0.001	0.000	0.000	0.000	0.000
185	A	211	MET	0	0.010	0.001	47.969	0.003	0.003	0.000	0.000	0.000	0.000
186	A	212	THR	0	-0.026	-0.024	47.196	0.000	0.000	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.037	-0.027	49.307	0.000	0.000	0.000	0.000	0.000	0.000
188	A	214	LEU	0	-0.013	-0.010	52.609	0.002	0.002	0.000	0.000	0.000	0.000
189	A	215	VAL	0	-0.013	0.002	48.436	0.002	0.002	0.000	0.000	0.000	0.000
190	A	216	ASN	0	-0.021	-0.025	50.781	0.001	0.001	0.000	0.000	0.000	0.000
191	A	217	SER	0	-0.033	0.001	53.391	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	LEU	0	-0.039	-0.009	52.726	0.002	0.002	0.000	0.000	0.000	0.000
193	A	219	VAL	0	0.056	0.017	55.268	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	220	PRO	0	0.009	-0.018	52.250	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	221	GLY	0	0.009	0.011	50.800	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	222	GLU	-1	-0.869	-0.912	50.494	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.866	0.949	49.031	0.056	0.056	0.000	0.000	0.000	0.000
198	A	224	THR	0	0.044	0.030	45.250	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	225	ARG	1	0.926	0.958	37.219	0.094	0.094	0.000	0.000	0.000	0.000
200	A	226	PRO	0	0.005	0.007	44.050	0.001	0.001	0.000	0.000	0.000	0.000
201	A	227	VAL	0	-0.008	-0.017	41.632	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	228	GLY	0	-0.007	0.003	43.230	0.005	0.005	0.000	0.000	0.000	0.000
203	A	229	LEU	0	-0.029	-0.026	43.089	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	230	TYR	0	-0.010	-0.028	39.514	0.001	0.001	0.000	0.000	0.000	0.000
205	A	231	VAL	0	0.006	-0.024	42.225	0.000	0.000	0.000	0.000	0.000	0.000
206	A	232	ASP	-1	-0.990	-0.973	40.476	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	233	ILE	0	0.049	0.022	42.418	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	234	PRO	0	0.022	0.002	44.948	0.002	0.002	0.000	0.000	0.000	0.000
209	A	235	GLY	0	-0.002	0.002	47.826	0.002	0.002	0.000	0.000	0.000	0.000
210	A	236	VAL	0	-0.021	-0.006	48.331	0.002	0.002	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.030	-0.005	49.848	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	238	VAL	0	0.000	-0.005	47.266	0.002	0.002	0.000	0.000	0.000	0.000
213	A	239	THR	0	-0.038	-0.007	50.680	0.000	0.000	0.000	0.000	0.000	0.000
214	A	240	THR	0	-0.027	-0.046	50.822	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	241	SER	0	-0.046	-0.028	53.345	0.001	0.001	0.000	0.000	0.000	0.000
216	A	242	ALA	0	0.050	0.023	55.836	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	243	SER	0	-0.018	-0.006	56.591	0.000	0.000	0.000	0.000	0.000	0.000
218	A	244	SER	0	-0.006	-0.002	57.244	0.002	0.002	0.000	0.000	0.000	0.000
219	A	245	GLY	0	-0.001	-0.003	57.816	0.001	0.001	0.000	0.000	0.000	0.000
220	A	246	SER	0	-0.024	-0.031	57.842	0.002	0.002	0.000	0.000	0.000	0.000
221	A	247	LEU	0	-0.035	0.010	51.785	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	248	PRO	0	-0.013	-0.001	53.539	0.001	0.001	0.000	0.000	0.000	0.000
223	A	249	LEU	0	0.029	0.022	52.077	0.001	0.001	0.000	0.000	0.000	0.000
224	A	250	THR	0	0.016	0.002	54.017	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	251	THR	0	0.002	0.002	54.418	0.000	0.000	0.000	0.000	0.000	0.000
226	A	252	ILE	0	0.037	0.011	50.740	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	253	PRO	0	0.035	0.040	54.825	0.002	0.002	0.000	0.000	0.000	0.000
228	A	254	ALA	0	0.057	0.057	55.368	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	255	VAL	0	-0.018	-0.009	55.458	0.000	0.000	0.000	0.000	0.000	0.000
230	A	256	THR	0	-0.050	-0.065	52.923	0.000	0.000	0.000	0.000	0.000	0.000
231	A	257	PRO	0	0.027	0.026	52.528	0.000	0.000	0.000	0.000	0.000	0.000
232	A	258	LEU	0	-0.013	-0.011	47.597	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	259	ILE	0	0.001	0.000	43.881	0.001	0.001	0.000	0.000	0.000	0.000
234	A	260	PHE	0	-0.007	-0.019	39.370	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	261	SER	0	0.017	0.001	43.907	0.000	0.000	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.040	0.037	41.726	0.001	0.001	0.000	0.000	0.000	0.000
237	A	263	TYR	0	0.028	-0.027	43.777	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	264	THR	0	0.030	0.024	41.497	0.003	0.003	0.000	0.000	0.000	0.000
239	A	265	LYS	1	0.888	0.936	44.208	0.032	0.032	0.000	0.000	0.000	0.000
240	A	266	GLN	0	0.024	0.009	43.674	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	267	VAL	0	0.037	0.036	43.360	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	268	GLU	-1	-0.825	-0.905	41.453	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	269	GLU	-1	-0.925	-0.975	37.984	-0.068	-0.068	0.000	0.000	0.000	0.000
244	A	270	VAL	0	-0.027	-0.009	39.213	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	271	GLY	0	0.013	0.001	36.664	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	272	VAL	0	0.031	0.006	35.017	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	273	ILE	0	-0.011	0.006	36.386	0.001	0.001	0.000	0.000	0.000	0.000
248	A	274	ASN	0	0.035	0.011	34.836	0.004	0.004	0.000	0.000	0.000	0.000
249	A	275	THR	0	-0.046	-0.019	31.317	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	276	LEU	0	0.042	0.020	33.495	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	277	TYR	0	-0.034	-0.016	35.339	0.003	0.003	0.000	0.000	0.000	0.000
252	A	278	ALA	0	-0.008	-0.005	32.595	0.000	0.000	0.000	0.000	0.000	0.000
253	A	279	LEU	0	-0.031	-0.015	28.737	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	280	SER	0	-0.059	-0.036	32.299	0.005	0.005	0.000	0.000	0.000	0.000
255	A	281	TYR	0	0.002	0.003	34.644	0.006	0.006	0.000	0.000	0.000	0.000
256	A	282	LEU	0	-0.024	-0.010	30.422	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	283	PRO	0	0.020	0.024	29.238	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)