FMO DATABASE

FMODB ID: 6Y9ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4265727.444881
FMO2-HF: Nuclear repulsion	4135488.676723
FMO2-HF: Total energy	-130238.768158
FMO2-MP2: Total energy	-130616.022365

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.
-6.226	-0.7	3.724	-3.209	-6.041	-0.007

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 : -0.021 / 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	-0.018	-0.021	2.721	-3.790	-0.146	0.506	-2.052	-2.098	-0.009
4	A	12	TYR	0	-0.030	0.006	5.451	0.521	0.521	0.000	0.000	0.000	0.000
5	A	13	ILE	0	0.007	0.000	8.360	0.119	0.119	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.005	0.008	11.704	0.054	0.054	0.000	0.000	0.000	0.000
7	A	15	ASP	-1	-0.691	-0.810	15.135	-0.358	-0.358	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.799	-0.886	16.368	-0.452	-0.452	0.000	0.000	0.000	0.000
9	A	17	ASN	0	-0.063	-0.030	14.854	0.045	0.045	0.000	0.000	0.000	0.000
10	A	18	TYR	0	0.021	0.000	9.997	-0.103	-0.103	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.029	-0.026	8.125	0.221	0.221	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.005	0.011	2.344	-1.682	-0.875	2.057	-0.539	-2.325	0.000
13	A	63	SER	0	0.014	-0.010	21.397	0.007	0.007	0.000	0.000	0.000	0.000
14	A	64	LEU	0	-0.044	-0.022	23.003	0.005	0.005	0.000	0.000	0.000	0.000
15	A	65	LEU	0	-0.018	-0.002	22.306	0.011	0.011	0.000	0.000	0.000	0.000
16	A	66	ASP	-1	-0.864	-0.918	19.107	-0.317	-0.317	0.000	0.000	0.000	0.000
17	A	67	THR	0	-0.030	-0.010	16.932	0.024	0.024	0.000	0.000	0.000	0.000
18	A	68	ASN	0	0.023	0.000	18.691	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	69	VAL	0	0.111	0.049	17.613	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	70	TYR	0	-0.039	-0.051	18.045	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	71	ILE	0	-0.055	-0.018	18.431	0.019	0.019	0.000	0.000	0.000	0.000
22	A	72	LYS	1	0.915	0.945	15.978	0.271	0.271	0.000	0.000	0.000	0.000
23	A	73	THR	0	0.005	0.013	12.180	0.093	0.093	0.000	0.000	0.000	0.000
24	A	74	GLN	0	-0.037	-0.029	9.243	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	75	PHE	0	-0.004	-0.002	6.509	0.092	0.092	0.000	0.000	0.000	0.000
26	A	76	ARG	1	0.854	0.904	7.566	0.130	0.130	0.000	0.000	0.000	0.000
27	A	77	VAL	0	-0.014	0.005	5.355	-0.071	-0.071	0.000	0.000	0.000	0.000
28	A	78	ARG	1	0.955	0.989	6.864	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	87	SER	0	0.006	-0.019	5.070	0.083	0.083	0.000	0.000	0.000	0.000
30	A	88	TRP	0	-0.038	-0.019	6.459	0.363	0.363	0.000	0.000	0.000	0.000
31	A	89	ASN	0	0.010	0.013	2.295	-1.254	-0.545	1.160	-0.553	-1.316	0.002
32	A	90	GLU	-1	-0.774	-0.880	4.660	-0.560	-0.504	-0.001	-0.009	-0.046	0.000
33	A	91	VAL	0	-0.023	-0.003	3.701	-0.005	0.305	0.002	-0.056	-0.256	0.000
34	A	92	ASP	-1	-0.853	-0.927	5.920	-0.603	-0.603	0.000	0.000	0.000	0.000
35	A	93	PRO	0	-0.056	-0.019	8.481	-0.226	-0.226	0.000	0.000	0.000	0.000
36	A	94	PHE	0	0.006	0.012	8.068	0.052	0.052	0.000	0.000	0.000	0.000
37	A	95	ILE	0	0.002	0.009	12.976	0.070	0.070	0.000	0.000	0.000	0.000
38	A	96	PRO	0	0.026	0.005	12.907	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	97	PHE	0	0.038	0.024	14.375	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	98	TYR	0	-0.030	-0.019	16.181	0.034	0.034	0.000	0.000	0.000	0.000
41	A	99	THR	0	0.023	0.009	11.744	0.106	0.106	0.000	0.000	0.000	0.000
42	A	100	ALA	0	0.021	0.028	13.654	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	101	HIS	0	-0.045	-0.029	13.434	0.130	0.130	0.000	0.000	0.000	0.000
44	A	102	MET	0	0.003	0.017	16.694	0.014	0.014	0.000	0.000	0.000	0.000
45	A	103	SER	0	-0.045	-0.037	19.865	0.011	0.011	0.000	0.000	0.000	0.000
46	A	104	PRO	0	-0.003	-0.018	20.764	0.014	0.014	0.000	0.000	0.000	0.000
47	A	105	PRO	0	-0.013	0.011	24.077	0.000	0.000	0.000	0.000	0.000	0.000
48	A	106	GLU	-1	-0.824	-0.877	27.001	-0.161	-0.161	0.000	0.000	0.000	0.000
49	A	107	VAL	0	0.007	-0.005	28.794	0.005	0.005	0.000	0.000	0.000	0.000
50	A	108	ARG	1	0.825	0.900	30.992	0.150	0.150	0.000	0.000	0.000	0.000
51	A	109	LEU	0	-0.003	0.003	35.452	0.000	0.000	0.000	0.000	0.000	0.000
52	A	110	GLU	-1	-0.846	-0.915	38.724	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	111	ALA	0	-0.021	-0.013	42.416	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	112	GLU	-1	-0.779	-0.883	45.517	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	113	ASP	-1	-0.758	-0.850	49.179	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	114	LYS	1	0.867	0.913	50.766	0.059	0.059	0.000	0.000	0.000	0.000
57	A	115	ALA	0	0.006	0.007	47.017	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	116	ILE	0	0.008	0.001	40.962	0.002	0.002	0.000	0.000	0.000	0.000
59	A	117	LEU	0	-0.050	-0.007	42.033	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	118	VAL	0	0.005	-0.010	35.876	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	119	HIS	0	-0.033	-0.028	36.933	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	120	ILE	0	-0.023	-0.021	31.593	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	121	SER	0	0.003	-0.008	29.627	0.005	0.005	0.000	0.000	0.000	0.000
64	A	122	PRO	0	-0.023	-0.008	27.393	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	123	PRO	0	-0.042	-0.010	22.677	0.003	0.003	0.000	0.000	0.000	0.000
66	A	124	GLY	0	0.049	0.034	23.009	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	125	GLN	0	-0.078	-0.039	23.878	0.027	0.027	0.000	0.000	0.000	0.000
68	A	126	ASP	-1	-0.914	-0.963	26.348	-0.190	-0.190	0.000	0.000	0.000	0.000
69	A	127	GLY	0	-0.010	-0.007	23.017	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	128	ASN	0	-0.089	-0.083	21.273	0.029	0.029	0.000	0.000	0.000	0.000
71	A	129	MET	0	-0.055	-0.023	15.827	0.004	0.004	0.000	0.000	0.000	0.000
72	A	130	TRP	0	-0.044	-0.036	18.851	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	131	ALA	0	-0.014	-0.001	23.825	0.028	0.028	0.000	0.000	0.000	0.000
74	A	132	LEU	0	-0.026	-0.021	26.318	0.028	0.028	0.000	0.000	0.000	0.000
75	A	133	GLU	-1	-0.807	-0.888	24.541	-0.301	-0.301	0.000	0.000	0.000	0.000
76	A	134	LYS	1	0.888	0.951	27.627	0.222	0.222	0.000	0.000	0.000	0.000
77	A	135	PRO	0	-0.037	-0.021	29.588	0.010	0.010	0.000	0.000	0.000	0.000
78	A	136	SER	0	-0.042	-0.014	29.087	0.008	0.008	0.000	0.000	0.000	0.000
79	A	137	PHE	0	-0.064	-0.021	24.041	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	138	SER	0	-0.031	-0.011	29.858	0.017	0.017	0.000	0.000	0.000	0.000
81	A	139	TYR	0	0.023	-0.012	28.969	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	140	THR	0	-0.019	0.002	31.562	0.009	0.009	0.000	0.000	0.000	0.000
83	A	141	ILE	0	0.016	0.003	32.648	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	142	ARG	1	0.885	0.938	30.844	0.165	0.165	0.000	0.000	0.000	0.000
85	A	143	ILE	0	0.023	0.006	36.587	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	144	TRP	0	0.022	0.014	34.100	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	145	GLN	0	0.059	0.026	41.061	0.000	0.000	0.000	0.000	0.000	0.000
88	A	146	LYS	1	0.936	0.949	39.284	0.077	0.077	0.000	0.000	0.000	0.000
89	A	147	SER	0	-0.029	-0.018	40.022	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	148	SER	0	0.010	-0.009	42.070	0.003	0.003	0.000	0.000	0.000	0.000
91	A	149	SER	0	-0.060	-0.047	39.174	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.915	-0.904	39.384	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	151	LYS	1	0.843	0.899	33.634	0.128	0.128	0.000	0.000	0.000	0.000
94	A	152	LYS	1	0.943	0.997	39.657	0.081	0.081	0.000	0.000	0.000	0.000
95	A	153	THR	0	-0.018	-0.021	36.442	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	154	ILE	0	-0.009	0.001	38.143	0.005	0.005	0.000	0.000	0.000	0.000
97	A	155	ASN	0	-0.011	-0.010	35.860	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	156	SER	0	0.028	-0.012	36.020	0.006	0.006	0.000	0.000	0.000	0.000
99	A	157	THR	0	0.033	0.013	35.169	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	158	TYR	0	-0.050	-0.021	36.342	0.000	0.000	0.000	0.000	0.000	0.000
101	A	159	TYR	0	0.007	-0.004	31.262	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	160	VAL	0	0.013	0.013	36.267	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	161	GLU	-1	-0.801	-0.870	39.041	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	162	LYS	1	0.780	0.889	40.639	0.079	0.079	0.000	0.000	0.000	0.000
105	A	163	ILE	0	0.009	0.009	39.570	0.001	0.001	0.000	0.000	0.000	0.000
106	A	164	PRO	0	0.014	0.006	43.964	0.003	0.003	0.000	0.000	0.000	0.000
107	A	165	GLU	-1	-0.909	-0.975	47.267	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	166	LEU	0	-0.032	0.001	44.684	0.000	0.000	0.000	0.000	0.000	0.000
109	A	167	LEU	0	0.012	0.002	48.890	0.003	0.003	0.000	0.000	0.000	0.000
110	A	168	PRO	0	0.060	0.027	49.874	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	169	GLU	-1	-0.958	-0.965	50.721	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	170	THR	0	-0.044	-0.008	46.669	0.001	0.001	0.000	0.000	0.000	0.000
113	A	171	THR	0	-0.054	-0.027	42.764	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	172	TYR	0	0.022	-0.007	41.772	0.000	0.000	0.000	0.000	0.000	0.000
115	A	173	CYS	0	-0.116	-0.054	34.359	0.001	0.001	0.000	0.000	0.000	0.000
116	A	174	LEU	0	0.049	0.016	35.756	0.001	0.001	0.000	0.000	0.000	0.000
117	A	175	GLU	-1	-0.815	-0.896	30.714	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	176	VAL	0	0.023	0.011	30.601	0.005	0.005	0.000	0.000	0.000	0.000
119	A	177	LYS	1	0.845	0.927	25.488	0.255	0.255	0.000	0.000	0.000	0.000
120	A	178	ALA	0	0.039	0.031	25.727	0.012	0.012	0.000	0.000	0.000	0.000
121	A	179	ILE	0	-0.049	-0.042	26.275	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	180	HIS	0	0.094	0.033	24.642	0.020	0.020	0.000	0.000	0.000	0.000
123	A	181	PRO	0	0.001	0.007	27.037	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	182	SER	0	0.005	0.002	29.314	0.005	0.005	0.000	0.000	0.000	0.000
125	A	183	LEU	0	0.000	0.013	22.484	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	184	LYS	1	0.927	0.970	21.217	0.347	0.347	0.000	0.000	0.000	0.000
127	A	185	LYS	1	0.818	0.902	17.743	0.599	0.599	0.000	0.000	0.000	0.000
128	A	186	HIS	0	0.035	0.009	22.138	0.042	0.042	0.000	0.000	0.000	0.000
129	A	187	SER	0	0.031	0.008	21.577	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	188	ASN	0	-0.019	-0.006	19.570	0.035	0.035	0.000	0.000	0.000	0.000
131	A	189	TYR	0	-0.012	-0.036	23.642	0.004	0.004	0.000	0.000	0.000	0.000
132	A	190	SER	0	0.024	0.020	25.670	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	191	THR	0	-0.024	-0.022	26.106	0.003	0.003	0.000	0.000	0.000	0.000
134	A	192	VAL	0	-0.026	0.002	27.937	0.005	0.005	0.000	0.000	0.000	0.000
135	A	193	GLN	0	-0.014	-0.006	31.243	0.010	0.010	0.000	0.000	0.000	0.000
136	A	195	ILE	0	0.027	0.025	38.037	0.001	0.001	0.000	0.000	0.000	0.000
137	A	196	SER	0	-0.006	-0.020	41.395	0.002	0.002	0.000	0.000	0.000	0.000
138	A	197	THR	0	-0.027	-0.008	45.171	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	198	THR	0	-0.012	-0.013	47.942	0.001	0.001	0.000	0.000	0.000	0.000
140	A	199	VAL	0	0.035	0.012	50.992	0.000	0.000	0.000	0.000	0.000	0.000
141	A	200	ALA	0	-0.044	-0.017	54.597	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	201	ASN	0	-0.019	-0.032	55.169	0.004	0.004	0.000	0.000	0.000	0.000
143	A	202	LYS	1	0.926	0.962	58.179	0.044	0.044	0.000	0.000	0.000	0.000
144	A	203	MET	0	-0.024	-0.019	59.493	0.002	0.002	0.000	0.000	0.000	0.000
145	A	204	PRO	0	0.013	0.024	58.352	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	205	VAL	0	0.036	0.024	53.756	0.001	0.001	0.000	0.000	0.000	0.000
147	A	206	PRO	0	-0.062	-0.042	57.101	0.001	0.001	0.000	0.000	0.000	0.000
148	A	207	GLY	0	0.061	0.069	56.884	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	208	ASN	0	-0.028	-0.008	56.499	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	209	LEU	0	-0.006	-0.015	55.806	0.002	0.002	0.000	0.000	0.000	0.000
151	A	210	GLN	0	-0.011	-0.006	57.011	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	211	VAL	0	-0.042	-0.035	57.063	0.001	0.001	0.000	0.000	0.000	0.000
153	A	212	ASP	-1	-0.907	-0.937	59.575	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	213	ALA	0	0.032	0.003	60.443	0.001	0.001	0.000	0.000	0.000	0.000
155	A	214	GLN	0	0.052	0.050	62.479	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	215	GLY	0	0.010	0.005	62.050	0.001	0.001	0.000	0.000	0.000	0.000
157	A	216	LYS	1	0.816	0.889	61.034	0.052	0.052	0.000	0.000	0.000	0.000
158	A	217	SER	0	-0.046	-0.033	62.456	0.000	0.000	0.000	0.000	0.000	0.000
159	A	218	TYR	0	0.027	0.001	56.249	0.000	0.000	0.000	0.000	0.000	0.000
160	A	219	VAL	0	-0.009	-0.013	61.922	0.001	0.001	0.000	0.000	0.000	0.000
161	A	220	LEU	0	0.002	0.006	57.752	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	221	LYS	1	0.895	0.925	61.463	0.049	0.049	0.000	0.000	0.000	0.000
163	A	222	TRP	0	0.032	0.013	60.271	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	223	ASP	-1	-0.852	-0.917	61.340	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	224	TYR	0	-0.023	-0.044	60.612	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	225	ILE	0	0.035	0.014	63.233	0.001	0.001	0.000	0.000	0.000	0.000
167	A	226	ALA	0	0.043	0.026	65.168	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	227	SER	0	-0.058	-0.025	64.063	0.001	0.001	0.000	0.000	0.000	0.000
169	A	228	ALA	0	-0.002	-0.018	63.482	0.000	0.000	0.000	0.000	0.000	0.000
170	A	229	ASP	-1	-0.902	-0.949	65.542	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	230	VAL	0	-0.049	-0.020	67.362	0.001	0.001	0.000	0.000	0.000	0.000
172	A	231	LEU	0	-0.054	-0.019	63.560	0.001	0.001	0.000	0.000	0.000	0.000
173	A	232	PHE	0	0.001	0.018	62.003	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	233	ARG	1	0.889	0.946	57.405	0.055	0.055	0.000	0.000	0.000	0.000
175	A	234	ALA	0	0.022	0.011	56.779	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	235	GLN	0	-0.071	-0.043	51.730	0.000	0.000	0.000	0.000	0.000	0.000
177	A	236	TRP	0	0.017	0.008	50.557	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	237	LEU	0	0.010	0.014	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	238	PRO	0	0.018	0.022	45.866	0.000	0.000	0.000	0.000	0.000	0.000
180	A	239	GLY	0	0.027	0.011	45.311	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	240	TYR	0	0.042	0.019	40.511	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	241	SER	0	-0.070	-0.024	40.432	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	242	LYS	1	0.838	0.919	40.597	0.106	0.106	0.000	0.000	0.000	0.000
184	A	243	SER	0	-0.040	-0.025	38.891	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	244	SER	0	-0.046	-0.036	35.846	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	245	SER	0	0.057	0.021	32.250	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	246	GLY	0	0.086	0.056	33.813	0.009	0.009	0.000	0.000	0.000	0.000
188	A	247	SER	0	0.028	0.024	33.095	0.000	0.000	0.000	0.000	0.000	0.000
189	A	248	ARG	1	0.932	0.946	36.253	0.131	0.131	0.000	0.000	0.000	0.000
190	A	249	SER	0	0.009	0.039	37.912	0.008	0.008	0.000	0.000	0.000	0.000
191	A	250	ASP	-1	-0.799	-0.904	40.486	-0.098	-0.098	0.000	0.000	0.000	0.000
192	A	251	LYS	1	0.784	0.871	40.783	0.106	0.106	0.000	0.000	0.000	0.000
193	A	252	TRP	0	0.032	0.014	45.848	0.003	0.003	0.000	0.000	0.000	0.000
194	A	253	LYS	1	0.862	0.945	45.718	0.091	0.091	0.000	0.000	0.000	0.000
195	A	254	PRO	0	0.004	-0.004	51.718	0.001	0.001	0.000	0.000	0.000	0.000
196	A	255	ILE	0	0.056	0.027	55.457	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	256	PRO	0	-0.005	-0.010	58.323	0.001	0.001	0.000	0.000	0.000	0.000
198	A	257	THR	0	-0.015	-0.029	61.532	0.001	0.001	0.000	0.000	0.000	0.000
199	A	258	CYS	0	-0.045	-0.003	60.643	0.002	0.002	0.000	0.000	0.000	0.000
200	A	259	ALA	0	0.043	0.033	60.417	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	260	ASN	0	-0.025	-0.033	61.465	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	261	VAL	0	0.011	0.032	63.699	0.002	0.002	0.000	0.000	0.000	0.000
203	A	262	GLN	0	0.040	0.013	66.171	0.000	0.000	0.000	0.000	0.000	0.000
204	A	263	THR	0	-0.015	-0.010	67.450	0.001	0.001	0.000	0.000	0.000	0.000
205	A	264	THR	0	0.004	0.006	64.619	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	265	HIS	0	-0.013	0.006	64.817	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	267	VAL	0	0.043	0.019	63.907	0.000	0.000	0.000	0.000	0.000	0.000
208	A	268	PHE	0	0.029	0.026	57.655	0.000	0.000	0.000	0.000	0.000	0.000
209	A	269	SER	0	0.007	-0.007	61.689	0.000	0.000	0.000	0.000	0.000	0.000
210	A	270	GLN	0	0.042	0.016	58.033	0.000	0.000	0.000	0.000	0.000	0.000
211	A	271	ASP	-1	-0.830	-0.891	57.373	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	272	THR	0	-0.083	-0.047	57.902	0.000	0.000	0.000	0.000	0.000	0.000
213	A	273	VAL	0	-0.023	-0.008	54.502	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	274	TYR	0	0.028	0.028	50.103	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	275	THR	0	-0.019	-0.036	48.464	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	276	GLY	0	-0.014	-0.004	50.682	0.001	0.001	0.000	0.000	0.000	0.000
217	A	277	THR	0	0.049	0.035	47.069	0.001	0.001	0.000	0.000	0.000	0.000
218	A	278	PHE	0	-0.022	-0.010	48.762	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	279	PHE	0	0.010	0.028	43.925	0.001	0.001	0.000	0.000	0.000	0.000
220	A	280	LEU	0	0.007	-0.005	49.541	0.002	0.002	0.000	0.000	0.000	0.000
221	A	281	HIS	1	0.843	0.933	48.282	0.078	0.078	0.000	0.000	0.000	0.000
222	A	282	VAL	0	0.099	0.053	53.321	0.001	0.001	0.000	0.000	0.000	0.000
223	A	290	THR	0	-0.036	-0.042	55.783	0.002	0.002	0.000	0.000	0.000	0.000
224	A	291	SER	0	-0.003	0.000	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	292	PHE	0	0.044	0.036	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	293	TRP	0	0.012	0.008	49.725	0.003	0.003	0.000	0.000	0.000	0.000
227	A	294	SER	0	-0.012	-0.023	51.891	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	295	GLU	-1	-0.916	-0.960	50.378	-0.079	-0.079	0.000	0.000	0.000	0.000
229	A	296	GLU	-1	-0.841	-0.921	45.205	-0.094	-0.094	0.000	0.000	0.000	0.000
230	A	297	LYS	1	0.913	0.949	48.988	0.072	0.072	0.000	0.000	0.000	0.000
231	A	298	PHE	0	0.002	0.001	46.640	0.001	0.001	0.000	0.000	0.000	0.000
232	A	299	ILE	0	-0.037	-0.014	49.984	0.003	0.003	0.000	0.000	0.000	0.000
233	A	300	ASP	-1	-0.758	-0.883	50.924	-0.083	-0.083	0.000	0.000	0.000	0.000
234	A	301	SER	0	-0.041	-0.018	52.521	0.004	0.004	0.000	0.000	0.000	0.000
235	A	302	GLN	0	-0.028	-0.021	51.607	0.004	0.004	0.000	0.000	0.000	0.000
236	A	303	LYS	1	0.848	0.911	55.088	0.071	0.071	0.000	0.000	0.000	0.000
237	A	304	HIS	0	-0.008	0.002	54.697	0.000	0.000	0.000	0.000	0.000	0.000
238	A	305	ILE	0	-0.016	0.003	57.850	0.000	0.000	0.000	0.000	0.000	0.000
239	A	306	LEU	0	-0.004	0.008	57.975	0.002	0.002	0.000	0.000	0.000	0.000
240	A	307	PRO	0	0.051	0.023	56.974	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	308	PRO	0	0.068	0.007	59.915	0.000	0.000	0.000	0.000	0.000	0.000
242	A	309	PRO	0	-0.030	-0.001	62.606	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	310	PRO	0	0.034	0.031	61.980	0.001	0.001	0.000	0.000	0.000	0.000
244	A	311	VAL	0	0.008	0.001	64.217	0.001	0.001	0.000	0.000	0.000	0.000
245	A	312	ILE	0	-0.001	0.014	66.441	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	313	THR	0	-0.034	-0.023	67.399	0.002	0.002	0.000	0.000	0.000	0.000
247	A	314	VAL	0	0.032	0.021	68.203	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	315	THR	0	-0.022	-0.021	70.435	0.001	0.001	0.000	0.000	0.000	0.000
249	A	316	ALA	0	0.045	0.037	71.184	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	317	MET	0	0.024	0.029	71.455	0.002	0.002	0.000	0.000	0.000	0.000
251	A	318	SER	0	-0.042	-0.042	73.360	0.001	0.001	0.000	0.000	0.000	0.000
252	A	319	ASP	-1	-0.779	-0.871	68.814	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	320	THR	0	-0.025	-0.009	66.933	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	321	LEU	0	0.010	0.006	69.023	0.001	0.001	0.000	0.000	0.000	0.000
255	A	322	LEU	0	0.006	0.011	65.285	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	323	VAL	0	-0.027	-0.027	65.022	0.001	0.001	0.000	0.000	0.000	0.000
257	A	324	TYR	0	0.040	0.025	62.321	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	325	VAL	0	-0.028	-0.017	61.123	0.001	0.001	0.000	0.000	0.000	0.000
259	A	326	ASN	0	-0.019	-0.007	61.716	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	327	CYS	0	0.003	-0.003	57.297	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	328	GLN	0	-0.077	-0.061	61.658	0.003	0.003	0.000	0.000	0.000	0.000
262	A	329	ASP	-1	-0.905	-0.943	59.237	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	330	SER	0	-0.046	-0.033	59.549	0.000	0.000	0.000	0.000	0.000	0.000
264	A	331	THR	0	-0.055	-0.054	55.773	0.002	0.002	0.000	0.000	0.000	0.000
265	A	333	ASP	-1	-0.877	-0.909	53.419	-0.063	-0.063	0.000	0.000	0.000	0.000
266	A	334	GLY	0	-0.013	0.000	51.407	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	335	LEU	0	-0.067	-0.028	51.924	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	336	ASN	0	-0.009	-0.001	51.215	0.000	0.000	0.000	0.000	0.000	0.000
269	A	337	TYR	0	0.035	0.008	53.331	0.003	0.003	0.000	0.000	0.000	0.000
270	A	338	GLU	-1	-0.907	-0.956	56.227	-0.066	-0.066	0.000	0.000	0.000	0.000
271	A	339	ILE	0	-0.024	-0.008	58.358	0.003	0.003	0.000	0.000	0.000	0.000
272	A	340	ILE	0	0.017	-0.009	61.091	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	341	PHE	0	0.003	-0.011	62.526	0.002	0.002	0.000	0.000	0.000	0.000
274	A	342	TRP	0	0.014	0.001	66.552	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	343	GLU	-1	-0.823	-0.885	69.375	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	344	ASN	0	-0.046	-0.038	72.907	0.000	0.000	0.000	0.000	0.000	0.000
277	A	345	THR	0	-0.050	-0.033	75.908	0.000	0.000	0.000	0.000	0.000	0.000
278	A	346	SER	0	-0.072	-0.038	71.911	0.000	0.000	0.000	0.000	0.000	0.000
279	A	347	ASN	0	-0.011	-0.023	71.585	0.000	0.000	0.000	0.000	0.000	0.000
280	A	348	THR	0	0.012	0.003	65.986	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	349	LYS	1	0.876	0.954	65.170	0.049	0.049	0.000	0.000	0.000	0.000
282	A	350	ILE	0	0.021	0.026	61.953	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	351	SER	0	-0.007	-0.007	59.003	0.001	0.001	0.000	0.000	0.000	0.000
284	A	352	MET	0	-0.030	-0.009	57.176	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	353	GLU	-1	-0.862	-0.913	51.910	-0.078	-0.078	0.000	0.000	0.000	0.000
286	A	354	LYS	1	0.756	0.855	53.564	0.068	0.068	0.000	0.000	0.000	0.000
287	A	355	ASP	-1	-0.780	-0.885	50.888	-0.074	-0.074	0.000	0.000	0.000	0.000
288	A	356	GLY	0	0.016	0.009	52.857	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	357	PRO	0	-0.006	0.010	55.887	0.000	0.000	0.000	0.000	0.000	0.000
290	A	358	GLU	-1	-0.956	-0.973	59.462	-0.048	-0.048	0.000	0.000	0.000	0.000
291	A	359	PHE	0	0.006	-0.001	58.369	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	360	THR	0	-0.032	-0.043	61.735	0.003	0.003	0.000	0.000	0.000	0.000
293	A	361	LEU	0	-0.023	0.017	63.365	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	362	LYS	1	0.859	0.897	63.610	0.044	0.044	0.000	0.000	0.000	0.000
295	A	363	ASN	0	-0.047	-0.027	64.715	0.000	0.000	0.000	0.000	0.000	0.000
296	A	364	LEU	0	0.011	0.028	68.107	0.000	0.000	0.000	0.000	0.000	0.000
297	A	365	GLN	0	0.016	0.016	70.413	0.001	0.001	0.000	0.000	0.000	0.000
298	A	366	PRO	0	0.051	0.021	73.883	0.000	0.000	0.000	0.000	0.000	0.000
299	A	367	LEU	0	-0.052	-0.015	76.718	0.000	0.000	0.000	0.000	0.000	0.000
300	A	368	THR	0	0.054	0.050	75.723	0.000	0.000	0.000	0.000	0.000	0.000
301	A	369	VAL	0	-0.013	-0.013	76.575	0.000	0.000	0.000	0.000	0.000	0.000
302	A	370	TYR	0	0.024	0.001	70.876	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	371	CYS	0	-0.084	-0.029	71.608	0.000	0.000	0.000	0.000	0.000	0.000
304	A	372	VAL	0	0.024	0.005	66.509	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	373	GLN	0	-0.030	-0.025	65.812	0.001	0.001	0.000	0.000	0.000	0.000
306	A	374	ALA	0	0.062	0.024	62.832	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	375	ARG	1	0.858	0.923	58.724	0.061	0.061	0.000	0.000	0.000	0.000
308	A	376	VAL	0	0.020	0.019	56.826	0.000	0.000	0.000	0.000	0.000	0.000
309	A	377	LEU	0	-0.002	0.010	52.110	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	389	SER	0	-0.003	-0.002	64.679	0.000	0.000	0.000	0.000	0.000	0.000
311	A	390	GLU	-1	-0.927	-0.965	66.612	-0.044	-0.044	0.000	0.000	0.000	0.000
312	A	391	LYS	1	0.910	0.955	69.588	0.038	0.038	0.000	0.000	0.000	0.000
313	A	392	LEU	0	0.011	0.008	71.128	0.001	0.001	0.000	0.000	0.000	0.000
314	A	394	GLU	-1	-0.836	-0.905	73.570	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	395	LYS	1	0.813	0.894	75.341	0.031	0.031	0.000	0.000	0.000	0.000
316	A	396	THR	0	0.009	-0.004	73.235	0.000	0.000	0.000	0.000	0.000	0.000
317	A	397	ARG	1	0.889	0.914	75.938	0.033	0.033	0.000	0.000	0.000	0.000
318	A	398	PRO	0	-0.029	-0.019	77.490	0.000	0.000	0.000	0.000	0.000	0.000
319	A	399	GLY	0	0.057	0.015	77.581	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	400	SER	0	-0.016	0.020	78.098	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)