FMO DATABASE

FMODB ID: 2N64R

Calculation Name: 3WCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WCY

Chain ID: A

ChEMBL ID:

UniProt ID: P01575

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	320
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4255620.47614
FMO2-HF: Nuclear repulsion	4125383.218661
FMO2-HF: Total energy	-130237.257479
FMO2-MP2: Total energy	-130614.477919

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:9:ILE)

Summations of interaction energy for fragment #1(A:9: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.
-4.846	0.608	2.252	-2.691	-5.014	-0.001

Interaction energy analysis for fragmet #1(A:9:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.010

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	11	VAL	0	-0.043	-0.022	3.141	-2.232	1.065	0.073	-1.737	-1.633	-0.001
4	A	12	TYR	0	-0.043	-0.004	5.627	0.334	0.334	0.000	0.000	0.000	0.000
5	A	13	ILE	0	0.027	0.007	8.597	0.126	0.126	0.000	0.000	0.000	0.000
6	A	14	ILE	0	0.014	0.015	11.886	0.035	0.035	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.734	-0.838	15.053	-0.309	-0.309	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.790	-0.901	16.403	-0.383	-0.383	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.084	-0.034	14.679	0.049	0.049	0.000	0.000	0.000	0.000
10	A	18	TYR	0	0.024	0.004	9.918	-0.100	-0.100	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.020	-0.021	7.875	0.186	0.186	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.006	0.013	2.489	-1.821	-0.756	1.582	-0.500	-2.147	-0.001
13	A	63	SER	0	0.016	-0.008	21.180	0.008	0.008	0.000	0.000	0.000	0.000
14	A	64	LEU	0	-0.040	-0.020	22.932	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	65	LEU	0	-0.016	-0.003	22.552	0.003	0.003	0.000	0.000	0.000	0.000
16	A	66	ASP	-1	-0.879	-0.926	19.296	-0.253	-0.253	0.000	0.000	0.000	0.000
17	A	67	THR	0	0.002	0.003	17.147	0.013	0.013	0.000	0.000	0.000	0.000
18	A	68	ASN	0	0.010	-0.005	19.567	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	69	VAL	0	0.093	0.041	17.707	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	70	TYR	0	-0.038	-0.051	18.254	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	71	ILE	0	-0.061	-0.016	18.207	0.013	0.013	0.000	0.000	0.000	0.000
22	A	72	LYS	1	0.916	0.950	15.972	0.257	0.257	0.000	0.000	0.000	0.000
23	A	73	THR	0	0.032	0.014	12.022	0.088	0.088	0.000	0.000	0.000	0.000
24	A	74	GLN	0	-0.037	-0.021	9.149	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	75	PHE	0	-0.001	0.000	6.445	0.074	0.074	0.000	0.000	0.000	0.000
26	A	76	ARG	1	0.858	0.918	7.461	0.114	0.114	0.000	0.000	0.000	0.000
27	A	77	VAL	0	-0.002	0.005	5.508	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	78	ARG	1	0.968	0.984	7.163	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	87	SER	0	0.011	-0.014	5.001	0.255	0.255	0.000	0.000	0.000	0.000
30	A	88	TRP	0	-0.054	-0.022	6.913	0.194	0.194	0.000	0.000	0.000	0.000
31	A	89	ASN	0	-0.012	-0.004	2.611	-1.273	-0.550	0.593	-0.376	-0.939	0.001
32	A	90	GLU	-1	-0.755	-0.872	4.858	-0.289	-0.289	0.000	0.000	0.000	0.000
33	A	91	VAL	0	-0.027	0.006	3.663	-0.069	0.300	0.004	-0.078	-0.295	0.000
34	A	92	ASP	-1	-0.869	-0.935	5.776	-0.585	-0.585	0.000	0.000	0.000	0.000
35	A	93	PRO	0	-0.070	-0.035	8.497	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	94	PHE	0	0.015	0.015	7.850	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	95	ILE	0	-0.008	0.001	12.603	0.069	0.069	0.000	0.000	0.000	0.000
38	A	96	PRO	0	0.014	-0.009	13.111	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	97	PHE	0	0.044	0.025	14.307	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	98	TYR	0	-0.026	-0.013	15.923	0.036	0.036	0.000	0.000	0.000	0.000
41	A	99	THR	0	0.016	0.000	11.151	0.096	0.096	0.000	0.000	0.000	0.000
42	A	100	ALA	0	0.006	0.032	13.454	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	101	HIS	0	-0.057	-0.034	13.024	0.106	0.106	0.000	0.000	0.000	0.000
44	A	102	MET	0	0.013	0.012	16.777	0.017	0.017	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.060	-0.037	19.516	0.016	0.016	0.000	0.000	0.000	0.000
46	A	104	PRO	0	0.005	-0.012	20.712	0.011	0.011	0.000	0.000	0.000	0.000
47	A	105	PRO	0	-0.012	0.008	24.215	0.000	0.000	0.000	0.000	0.000	0.000
48	A	106	GLU	-1	-0.843	-0.894	27.214	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	107	VAL	0	0.003	-0.002	28.969	0.005	0.005	0.000	0.000	0.000	0.000
50	A	108	ARG	1	0.841	0.916	31.014	0.121	0.121	0.000	0.000	0.000	0.000
51	A	109	LEU	0	0.000	0.001	35.566	0.000	0.000	0.000	0.000	0.000	0.000
52	A	110	GLU	-1	-0.841	-0.913	38.693	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	111	ALA	0	-0.036	-0.011	42.332	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	112	GLU	-1	-0.771	-0.882	45.311	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	113	ASP	-1	-0.818	-0.879	48.953	-0.050	-0.050	0.000	0.000	0.000	0.000
56	A	114	LYS	1	0.917	0.940	50.833	0.051	0.051	0.000	0.000	0.000	0.000
57	A	115	ALA	0	0.005	0.010	47.001	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	116	ILE	0	0.006	0.006	41.103	0.002	0.002	0.000	0.000	0.000	0.000
59	A	117	LEU	0	-0.020	0.007	41.998	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	118	VAL	0	-0.016	-0.015	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	119	HIS	0	-0.026	-0.024	36.782	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	120	ILE	0	-0.030	-0.020	31.347	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	121	SER	0	0.020	0.000	29.775	0.003	0.003	0.000	0.000	0.000	0.000
64	A	122	PRO	0	-0.016	-0.008	27.890	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	123	PRO	0	-0.050	-0.021	22.904	0.004	0.004	0.000	0.000	0.000	0.000
66	A	124	GLY	0	0.067	0.041	23.262	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	125	GLN	0	-0.090	-0.035	24.101	0.023	0.023	0.000	0.000	0.000	0.000
68	A	126	ASP	-1	-0.887	-0.943	26.535	-0.154	-0.154	0.000	0.000	0.000	0.000
69	A	127	GLY	0	-0.016	-0.011	23.069	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	128	ASN	0	-0.050	-0.073	21.280	0.021	0.021	0.000	0.000	0.000	0.000
71	A	129	MET	0	-0.062	-0.010	15.988	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	130	TRP	0	-0.027	-0.035	19.230	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	131	ALA	0	-0.033	0.004	24.003	0.022	0.022	0.000	0.000	0.000	0.000
74	A	132	LEU	0	-0.025	-0.020	25.861	0.023	0.023	0.000	0.000	0.000	0.000
75	A	133	GLU	-1	-0.828	-0.902	24.356	-0.281	-0.281	0.000	0.000	0.000	0.000
76	A	134	LYS	1	0.847	0.916	27.311	0.185	0.185	0.000	0.000	0.000	0.000
77	A	135	PRO	0	-0.039	-0.030	29.657	0.007	0.007	0.000	0.000	0.000	0.000
78	A	136	SER	0	-0.026	-0.003	28.865	0.006	0.006	0.000	0.000	0.000	0.000
79	A	137	PHE	0	-0.061	-0.026	24.234	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	138	SER	0	-0.002	0.008	29.922	0.016	0.016	0.000	0.000	0.000	0.000
81	A	139	TYR	0	0.042	0.006	29.109	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	140	THR	0	-0.025	-0.007	31.905	0.006	0.006	0.000	0.000	0.000	0.000
83	A	141	ILE	0	-0.003	-0.001	32.920	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	142	ARG	1	0.890	0.953	30.970	0.147	0.147	0.000	0.000	0.000	0.000
85	A	143	ILE	0	0.036	0.015	36.397	0.000	0.000	0.000	0.000	0.000	0.000
86	A	144	TRP	0	0.020	0.011	34.252	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	145	GLN	0	0.041	0.033	41.211	0.001	0.001	0.000	0.000	0.000	0.000
88	A	146	LYS	1	0.974	0.966	39.425	0.061	0.061	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.026	-0.025	40.280	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	148	SER	0	0.001	-0.010	42.283	0.002	0.002	0.000	0.000	0.000	0.000
91	A	149	SER	0	-0.020	-0.019	39.737	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.926	-0.925	39.631	-0.076	-0.076	0.000	0.000	0.000	0.000
93	A	151	LYS	1	0.830	0.924	33.618	0.115	0.115	0.000	0.000	0.000	0.000
94	A	152	LYS	1	0.983	0.996	39.847	0.074	0.074	0.000	0.000	0.000	0.000
95	A	153	THR	0	-0.015	-0.022	36.557	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	154	ILE	0	0.004	0.010	38.285	0.004	0.004	0.000	0.000	0.000	0.000
97	A	155	ASN	0	-0.021	-0.012	36.222	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	156	SER	0	-0.003	-0.049	36.121	0.006	0.006	0.000	0.000	0.000	0.000
99	A	157	THR	0	0.033	0.014	35.273	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	158	TYR	0	-0.059	-0.025	36.116	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	159	TYR	0	0.025	0.012	31.524	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	160	VAL	0	0.024	0.022	36.387	0.000	0.000	0.000	0.000	0.000	0.000
103	A	161	GLU	-1	-0.848	-0.894	38.935	-0.100	-0.100	0.000	0.000	0.000	0.000
104	A	162	LYS	1	0.789	0.886	40.433	0.069	0.069	0.000	0.000	0.000	0.000
105	A	163	ILE	0	0.005	-0.004	39.537	0.000	0.000	0.000	0.000	0.000	0.000
106	A	164	PRO	0	0.002	-0.001	43.984	0.003	0.003	0.000	0.000	0.000	0.000
107	A	165	GLU	-1	-0.965	-0.997	47.540	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	166	LEU	0	-0.037	-0.001	44.682	0.000	0.000	0.000	0.000	0.000	0.000
109	A	167	LEU	0	0.002	-0.013	49.088	0.003	0.003	0.000	0.000	0.000	0.000
110	A	168	PRO	0	0.033	0.007	50.007	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	169	GLU	-1	-0.948	-0.965	50.561	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	170	THR	0	-0.054	-0.011	46.871	0.001	0.001	0.000	0.000	0.000	0.000
113	A	171	THR	0	-0.053	-0.021	43.026	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	172	TYR	0	0.033	0.003	42.049	0.000	0.000	0.000	0.000	0.000	0.000
115	A	173	CYS	0	-0.129	-0.051	34.724	0.001	0.001	0.000	0.000	0.000	0.000
116	A	174	LEU	0	0.040	0.002	35.761	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	175	GLU	-1	-0.814	-0.915	30.685	-0.134	-0.134	0.000	0.000	0.000	0.000
118	A	176	VAL	0	0.016	0.014	30.852	0.002	0.002	0.000	0.000	0.000	0.000
119	A	177	LYS	1	0.820	0.909	25.545	0.227	0.227	0.000	0.000	0.000	0.000
120	A	178	ALA	0	0.046	0.026	25.852	0.010	0.010	0.000	0.000	0.000	0.000
121	A	179	ILE	0	-0.026	-0.044	26.222	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	180	HIS	0	0.113	0.048	24.639	0.018	0.018	0.000	0.000	0.000	0.000
123	A	181	PRO	0	-0.032	-0.012	27.191	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	182	SER	0	0.017	0.016	29.071	0.007	0.007	0.000	0.000	0.000	0.000
125	A	183	LEU	0	-0.015	0.004	21.846	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	184	LYS	1	0.951	0.990	20.774	0.354	0.354	0.000	0.000	0.000	0.000
127	A	185	LYS	1	0.807	0.884	17.543	0.574	0.574	0.000	0.000	0.000	0.000
128	A	186	HIS	0	0.052	0.019	22.237	0.043	0.043	0.000	0.000	0.000	0.000
129	A	187	SER	0	0.028	0.019	21.907	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	188	ASN	0	-0.016	0.003	19.671	0.029	0.029	0.000	0.000	0.000	0.000
131	A	189	TYR	0	-0.001	-0.023	23.446	0.003	0.003	0.000	0.000	0.000	0.000
132	A	190	SER	0	0.050	0.042	25.869	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	191	THR	0	-0.030	-0.023	26.582	0.002	0.002	0.000	0.000	0.000	0.000
134	A	192	VAL	0	-0.019	-0.002	28.404	0.003	0.003	0.000	0.000	0.000	0.000
135	A	193	GLN	0	-0.018	-0.008	31.345	0.010	0.010	0.000	0.000	0.000	0.000
136	A	195	ILE	0	0.048	0.024	38.349	0.001	0.001	0.000	0.000	0.000	0.000
137	A	196	SER	0	-0.004	-0.013	41.568	0.001	0.001	0.000	0.000	0.000	0.000
138	A	197	THR	0	-0.020	-0.002	45.319	0.000	0.000	0.000	0.000	0.000	0.000
139	A	198	THR	0	0.015	0.003	48.030	0.002	0.002	0.000	0.000	0.000	0.000
140	A	199	VAL	0	0.011	-0.006	51.152	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	200	ALA	0	-0.069	-0.038	54.830	0.000	0.000	0.000	0.000	0.000	0.000
142	A	201	ASN	0	-0.018	-0.029	55.031	0.003	0.003	0.000	0.000	0.000	0.000
143	A	202	LYS	1	0.943	0.976	57.952	0.036	0.036	0.000	0.000	0.000	0.000
144	A	203	MET	0	-0.041	-0.016	59.599	0.001	0.001	0.000	0.000	0.000	0.000
145	A	204	PRO	0	0.019	0.022	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	205	VAL	0	0.035	0.006	53.814	0.001	0.001	0.000	0.000	0.000	0.000
147	A	206	PRO	0	-0.063	-0.037	57.067	0.000	0.000	0.000	0.000	0.000	0.000
148	A	207	GLY	0	0.066	0.052	56.662	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	208	ASN	0	-0.008	0.006	56.941	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	209	LEU	0	-0.003	-0.004	56.013	0.002	0.002	0.000	0.000	0.000	0.000
151	A	210	GLN	0	-0.011	-0.012	57.398	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	211	VAL	0	-0.065	-0.040	57.019	0.001	0.001	0.000	0.000	0.000	0.000
153	A	212	ASP	-1	-0.893	-0.924	59.441	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	213	ALA	0	-0.018	-0.018	60.309	0.001	0.001	0.000	0.000	0.000	0.000
155	A	214	GLN	0	0.036	0.028	62.351	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	215	GLY	0	0.014	0.005	62.082	0.001	0.001	0.000	0.000	0.000	0.000
157	A	216	LYS	1	0.880	0.927	61.012	0.048	0.048	0.000	0.000	0.000	0.000
158	A	217	SER	0	-0.034	-0.028	62.831	0.000	0.000	0.000	0.000	0.000	0.000
159	A	218	TYR	0	0.043	0.019	56.619	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	219	VAL	0	0.004	-0.003	62.010	0.002	0.002	0.000	0.000	0.000	0.000
161	A	220	LEU	0	-0.003	-0.007	57.687	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	221	LYS	1	0.911	0.941	61.585	0.043	0.043	0.000	0.000	0.000	0.000
163	A	222	TRP	0	0.019	0.005	60.417	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	223	ASP	-1	-0.874	-0.928	61.532	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	224	TYR	0	-0.012	-0.025	60.711	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	225	ILE	0	0.022	0.015	62.875	0.001	0.001	0.000	0.000	0.000	0.000
167	A	226	ALA	0	0.054	0.023	64.884	0.000	0.000	0.000	0.000	0.000	0.000
168	A	227	SER	0	-0.060	-0.031	64.000	0.001	0.001	0.000	0.000	0.000	0.000
169	A	228	ALA	0	-0.004	-0.021	63.413	0.000	0.000	0.000	0.000	0.000	0.000
170	A	229	ASP	-1	-0.900	-0.945	65.526	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	230	VAL	0	-0.056	-0.023	67.134	0.001	0.001	0.000	0.000	0.000	0.000
172	A	231	LEU	0	-0.040	-0.013	63.350	0.001	0.001	0.000	0.000	0.000	0.000
173	A	232	PHE	0	0.013	0.019	61.620	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	233	ARG	1	0.881	0.950	57.242	0.046	0.046	0.000	0.000	0.000	0.000
175	A	234	ALA	0	0.032	0.018	56.702	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	235	GLN	0	-0.057	-0.032	51.652	0.000	0.000	0.000	0.000	0.000	0.000
177	A	236	TRP	0	0.027	0.016	50.449	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	237	LEU	0	0.011	0.008	44.326	0.000	0.000	0.000	0.000	0.000	0.000
179	A	238	PRO	0	-0.007	0.002	45.779	0.000	0.000	0.000	0.000	0.000	0.000
180	A	239	GLY	0	0.042	0.004	45.439	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	240	TYR	0	0.022	0.006	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	241	SER	0	-0.065	-0.020	40.464	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	242	LYS	1	0.881	0.957	40.346	0.090	0.090	0.000	0.000	0.000	0.000
184	A	243	SER	0	0.010	0.000	38.748	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	244	SER	0	-0.056	-0.033	36.125	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	245	SER	0	0.032	0.012	32.450	0.000	0.000	0.000	0.000	0.000	0.000
187	A	246	GLY	0	0.040	0.033	34.509	0.007	0.007	0.000	0.000	0.000	0.000
188	A	247	SER	0	0.032	0.016	32.769	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	248	ARG	1	0.934	0.946	35.953	0.107	0.107	0.000	0.000	0.000	0.000
190	A	249	SER	0	-0.073	-0.012	38.892	0.006	0.006	0.000	0.000	0.000	0.000
191	A	250	ASP	-1	-0.778	-0.873	40.089	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.906	0.938	41.668	0.086	0.086	0.000	0.000	0.000	0.000
193	A	252	TRP	0	0.015	-0.020	45.951	0.002	0.002	0.000	0.000	0.000	0.000
194	A	253	LYS	1	0.877	0.959	45.958	0.078	0.078	0.000	0.000	0.000	0.000
195	A	254	PRO	0	-0.004	-0.003	51.680	0.000	0.000	0.000	0.000	0.000	0.000
196	A	255	ILE	0	0.037	0.013	55.325	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	256	PRO	0	-0.019	-0.015	58.417	0.001	0.001	0.000	0.000	0.000	0.000
198	A	257	THR	0	-0.011	-0.017	61.843	0.001	0.001	0.000	0.000	0.000	0.000
199	A	258	CYS	0	-0.042	-0.004	60.708	0.002	0.002	0.000	0.000	0.000	0.000
200	A	259	ALA	0	0.046	0.028	60.171	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	260	ASN	0	-0.017	-0.038	61.511	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	261	VAL	0	0.012	0.031	63.624	0.001	0.001	0.000	0.000	0.000	0.000
203	A	262	GLN	0	0.063	0.026	66.234	0.000	0.000	0.000	0.000	0.000	0.000
204	A	263	THR	0	-0.020	0.001	68.299	0.001	0.001	0.000	0.000	0.000	0.000
205	A	264	THR	0	0.009	-0.009	65.302	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	265	HIS	0	-0.018	0.005	64.872	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	267	VAL	0	0.049	0.029	63.819	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	268	PHE	0	0.029	0.013	57.818	0.001	0.001	0.000	0.000	0.000	0.000
209	A	269	SER	0	-0.007	-0.021	62.050	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	270	GLN	0	0.043	0.005	58.438	0.000	0.000	0.000	0.000	0.000	0.000
211	A	271	ASP	-1	-0.898	-0.909	57.640	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	272	THR	0	-0.062	-0.032	57.659	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	273	VAL	0	-0.024	-0.005	54.698	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	274	TYR	0	0.033	0.006	49.821	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	275	THR	0	-0.042	-0.030	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	276	GLY	0	0.013	0.011	50.297	0.002	0.002	0.000	0.000	0.000	0.000
217	A	277	THR	0	0.049	0.031	47.074	0.000	0.000	0.000	0.000	0.000	0.000
218	A	278	PHE	0	-0.035	-0.008	49.039	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	279	PHE	0	0.020	0.026	44.492	0.001	0.001	0.000	0.000	0.000	0.000
220	A	280	LEU	0	-0.012	-0.012	49.921	0.002	0.002	0.000	0.000	0.000	0.000
221	A	281	HIS	1	0.866	0.950	48.409	0.067	0.067	0.000	0.000	0.000	0.000
222	A	282	VAL	0	0.075	0.034	53.362	0.002	0.002	0.000	0.000	0.000	0.000
223	A	290	THR	0	-0.046	-0.052	56.294	0.001	0.001	0.000	0.000	0.000	0.000
224	A	291	SER	0	0.025	0.021	56.223	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	292	PHE	0	0.031	0.031	49.775	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	293	TRP	0	0.010	-0.001	49.741	0.002	0.002	0.000	0.000	0.000	0.000
227	A	294	SER	0	-0.025	-0.021	51.756	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	295	GLU	-1	-0.948	-0.963	50.041	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	296	GLU	-1	-0.884	-0.939	45.799	-0.080	-0.080	0.000	0.000	0.000	0.000
230	A	297	LYS	1	0.977	0.997	49.679	0.065	0.065	0.000	0.000	0.000	0.000
231	A	298	PHE	0	-0.014	-0.010	46.890	0.001	0.001	0.000	0.000	0.000	0.000
232	A	299	ILE	0	-0.032	-0.030	50.268	0.002	0.002	0.000	0.000	0.000	0.000
233	A	300	ASP	-1	-0.824	-0.913	50.574	-0.075	-0.075	0.000	0.000	0.000	0.000
234	A	301	SER	0	-0.012	-0.004	52.308	0.002	0.002	0.000	0.000	0.000	0.000
235	A	302	GLN	0	0.017	0.002	51.601	0.001	0.001	0.000	0.000	0.000	0.000
236	A	303	LYS	1	0.837	0.915	54.542	0.065	0.065	0.000	0.000	0.000	0.000
237	A	304	HIS	0	-0.008	-0.006	54.727	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	305	ILE	0	-0.020	-0.003	57.718	0.001	0.001	0.000	0.000	0.000	0.000
239	A	306	LEU	0	0.018	0.020	57.465	0.002	0.002	0.000	0.000	0.000	0.000
240	A	307	PRO	0	0.030	0.020	57.213	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	308	PRO	0	0.057	0.004	60.062	0.001	0.001	0.000	0.000	0.000	0.000
242	A	309	PRO	0	-0.018	-0.005	62.853	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	310	PRO	0	0.005	0.017	62.187	0.001	0.001	0.000	0.000	0.000	0.000
244	A	311	VAL	0	0.019	-0.001	64.492	0.001	0.001	0.000	0.000	0.000	0.000
245	A	312	ILE	0	-0.030	-0.004	66.325	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	313	THR	0	-0.009	-0.004	67.483	0.002	0.002	0.000	0.000	0.000	0.000
247	A	314	VAL	0	-0.004	0.002	68.306	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	315	THR	0	0.000	-0.002	70.083	0.002	0.002	0.000	0.000	0.000	0.000
249	A	316	ALA	0	0.024	0.018	70.884	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	317	MET	0	0.047	0.057	71.222	0.002	0.002	0.000	0.000	0.000	0.000
251	A	318	SER	0	-0.084	-0.083	73.164	0.001	0.001	0.000	0.000	0.000	0.000
252	A	319	ASP	-1	-0.863	-0.935	68.877	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	320	THR	0	-0.046	-0.006	66.574	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	321	LEU	0	0.007	-0.014	68.207	0.001	0.001	0.000	0.000	0.000	0.000
255	A	322	LEU	0	-0.004	0.008	64.857	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.017	-0.017	64.693	0.001	0.001	0.000	0.000	0.000	0.000
257	A	324	TYR	0	0.040	0.014	62.026	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	325	VAL	0	-0.029	-0.006	61.070	0.001	0.001	0.000	0.000	0.000	0.000
259	A	326	ASN	0	0.002	-0.002	62.087	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	327	CYS	0	-0.008	-0.003	57.542	0.000	0.000	0.000	0.000	0.000	0.000
261	A	328	GLN	0	-0.080	-0.061	61.685	0.002	0.002	0.000	0.000	0.000	0.000
262	A	329	ASP	-1	-0.951	-0.973	59.047	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	330	SER	0	-0.002	0.006	59.682	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	331	THR	0	-0.056	-0.067	55.689	0.002	0.002	0.000	0.000	0.000	0.000
265	A	333	ASP	-1	-0.881	-0.901	53.217	-0.064	-0.064	0.000	0.000	0.000	0.000
266	A	334	GLY	0	0.003	0.007	51.073	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	335	LEU	0	-0.063	-0.042	51.953	0.000	0.000	0.000	0.000	0.000	0.000
268	A	336	ASN	0	0.005	0.015	51.087	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	337	TYR	0	0.027	0.005	53.401	0.003	0.003	0.000	0.000	0.000	0.000
270	A	338	GLU	-1	-0.911	-0.957	56.032	-0.063	-0.063	0.000	0.000	0.000	0.000
271	A	339	ILE	0	-0.045	-0.022	58.300	0.003	0.003	0.000	0.000	0.000	0.000
272	A	340	ILE	0	0.016	-0.015	61.121	0.000	0.000	0.000	0.000	0.000	0.000
273	A	341	PHE	0	0.009	-0.013	62.732	0.002	0.002	0.000	0.000	0.000	0.000
274	A	342	TRP	0	0.023	0.003	66.480	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	343	GLU	-1	-0.848	-0.906	69.311	-0.034	-0.034	0.000	0.000	0.000	0.000
276	A	344	ASN	0	-0.071	-0.045	72.985	0.000	0.000	0.000	0.000	0.000	0.000
277	A	345	THR	0	-0.050	-0.032	75.502	0.001	0.001	0.000	0.000	0.000	0.000
278	A	346	SER	0	0.009	0.015	71.735	0.000	0.000	0.000	0.000	0.000	0.000
279	A	347	ASN	0	-0.023	-0.026	71.705	0.000	0.000	0.000	0.000	0.000	0.000
280	A	348	THR	0	0.011	0.007	66.027	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	349	LYS	1	0.891	0.957	65.095	0.046	0.046	0.000	0.000	0.000	0.000
282	A	350	ILE	0	0.003	0.013	62.394	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	351	SER	0	0.009	0.006	59.119	0.001	0.001	0.000	0.000	0.000	0.000
284	A	352	MET	0	-0.044	-0.016	57.602	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	353	GLU	-1	-0.849	-0.907	51.987	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	354	LYS	1	0.829	0.906	54.080	0.064	0.064	0.000	0.000	0.000	0.000
287	A	355	ASP	-1	-0.860	-0.919	50.611	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	356	GLY	0	0.027	0.014	52.882	0.000	0.000	0.000	0.000	0.000	0.000
289	A	357	PRO	0	-0.011	-0.005	55.824	0.000	0.000	0.000	0.000	0.000	0.000
290	A	358	GLU	-1	-0.922	-0.969	59.379	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	359	PHE	0	-0.036	-0.003	57.971	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	360	THR	0	0.011	-0.011	61.581	0.002	0.002	0.000	0.000	0.000	0.000
293	A	361	LEU	0	-0.027	-0.004	63.100	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	362	LYS	1	0.907	0.949	62.902	0.044	0.044	0.000	0.000	0.000	0.000
295	A	363	ASN	0	-0.023	-0.007	64.502	0.000	0.000	0.000	0.000	0.000	0.000
296	A	364	LEU	0	0.042	0.042	67.827	0.000	0.000	0.000	0.000	0.000	0.000
297	A	365	GLN	0	0.008	0.007	70.348	0.001	0.001	0.000	0.000	0.000	0.000
298	A	366	PRO	0	0.061	0.016	73.837	0.000	0.000	0.000	0.000	0.000	0.000
299	A	367	LEU	0	-0.029	-0.017	76.460	0.001	0.001	0.000	0.000	0.000	0.000
300	A	368	THR	0	0.013	0.009	75.717	0.000	0.000	0.000	0.000	0.000	0.000
301	A	369	VAL	0	-0.003	-0.008	76.155	0.000	0.000	0.000	0.000	0.000	0.000
302	A	370	TYR	0	0.037	0.015	70.806	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	371	CYS	0	-0.112	-0.052	71.597	0.000	0.000	0.000	0.000	0.000	0.000
304	A	372	VAL	0	0.039	0.018	66.299	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	373	GLN	0	-0.031	-0.027	65.763	0.001	0.001	0.000	0.000	0.000	0.000
306	A	374	ALA	0	0.047	0.025	62.603	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	375	ARG	1	0.917	0.951	58.868	0.058	0.058	0.000	0.000	0.000	0.000
308	A	376	VAL	0	0.008	0.015	56.765	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	377	LEU	0	-0.008	-0.001	52.488	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	389	SER	0	-0.021	-0.023	64.849	0.000	0.000	0.000	0.000	0.000	0.000
311	A	390	GLU	-1	-0.942	-0.952	66.843	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.922	0.950	70.179	0.036	0.036	0.000	0.000	0.000	0.000
313	A	392	LEU	0	0.032	0.025	71.259	0.001	0.001	0.000	0.000	0.000	0.000
314	A	394	GLU	-1	-0.847	-0.916	73.590	-0.033	-0.033	0.000	0.000	0.000	0.000
315	A	395	LYS	1	0.821	0.915	74.895	0.029	0.029	0.000	0.000	0.000	0.000
316	A	396	THR	0	0.032	0.022	73.138	0.000	0.000	0.000	0.000	0.000	0.000
317	A	397	ARG	1	0.881	0.919	75.785	0.032	0.032	0.000	0.000	0.000	0.000
318	A	398	PRO	0	-0.036	-0.024	77.337	0.000	0.000	0.000	0.000	0.000	0.000
319	A	399	GLY	0	0.053	0.018	77.517	0.000	0.000	0.000	0.000	0.000	0.000
320	A	400	SER	0	-0.013	0.015	78.257	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:9:ILE)