FMO DATABASE

FMODB ID: JL9G9

Calculation Name: 3I2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q96MX6

Base Structure: X-ray

Registration Date: 2023-09-19

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5716087.74302
FMO2-HF: Nuclear repulsion	5578846.118376
FMO2-HF: Total energy	-137241.624644
FMO2-MP2: Total energy	-137639.109214

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-186.899	-194.244	34.798	-16.471	-10.982	0.177

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.809 / q_NPA : -0.887

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	7	PRO	0	0.003	0.006	3.242	4.208	6.216	0.054	-0.972	-1.090	-0.001
4	A	8	GLN	0	0.021	0.017	5.223	-5.175	-5.175	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.013	0.001	7.477	-0.481	-0.481	0.000	0.000	0.000	0.000
6	A	10	ILE	0	0.010	0.008	9.431	-0.992	-0.992	0.000	0.000	0.000	0.000
7	A	11	ALA	0	0.035	0.006	12.910	-0.862	-0.862	0.000	0.000	0.000	0.000
8	A	12	HIS	0	-0.023	-0.006	15.927	0.286	0.286	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.037	0.016	17.349	-0.566	-0.566	0.000	0.000	0.000	0.000
10	A	14	GLN	0	-0.012	-0.006	21.216	0.535	0.535	0.000	0.000	0.000	0.000
11	A	15	LYS	1	0.867	0.935	23.843	-10.382	-10.382	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.051	0.046	27.654	0.047	0.047	0.000	0.000	0.000	0.000
13	A	17	PHE	0	-0.061	-0.040	29.834	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.031	0.009	33.192	0.157	0.157	0.000	0.000	0.000	0.000
15	A	19	TYR	0	-0.010	-0.009	33.687	-0.264	-0.264	0.000	0.000	0.000	0.000
16	A	20	THR	0	0.000	0.010	34.994	0.209	0.209	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.019	-0.004	30.352	-0.128	-0.128	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.019	-0.018	32.123	0.104	0.104	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.789	-0.904	29.593	10.780	10.780	0.000	0.000	0.000	0.000
20	A	24	CYS	0	-0.071	-0.024	26.311	0.011	0.011	0.000	0.000	0.000	0.000
21	A	25	LYS	1	0.820	0.914	27.460	-11.044	-11.044	0.000	0.000	0.000	0.000
22	A	26	TRP	0	-0.002	-0.016	21.405	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	27	VAL	0	-0.008	0.003	27.402	-0.336	-0.336	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.001	0.023	28.488	0.284	0.284	0.000	0.000	0.000	0.000
25	A	29	CYS	0	-0.027	-0.022	27.981	-0.551	-0.551	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.041	-0.026	27.739	-0.475	-0.475	0.000	0.000	0.000	0.000
27	A	31	ALA	0	-0.007	0.004	25.846	0.541	0.541	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.860	0.913	26.847	-9.940	-9.940	0.000	0.000	0.000	0.000
29	A	33	PHE	0	-0.015	0.000	25.599	0.303	0.303	0.000	0.000	0.000	0.000
30	A	34	VAL	0	0.022	0.010	29.014	-0.337	-0.337	0.000	0.000	0.000	0.000
31	A	35	THR	0	-0.019	-0.016	29.212	0.434	0.434	0.000	0.000	0.000	0.000
32	A	36	MET	0	-0.037	0.003	31.790	-0.385	-0.385	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.092	0.032	34.165	0.248	0.248	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.010	-0.007	36.836	-0.183	-0.183	0.000	0.000	0.000	0.000
35	A	39	PHE	0	0.035	0.026	39.085	0.200	0.200	0.000	0.000	0.000	0.000
36	A	40	ALA	0	0.004	0.004	41.275	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	41	ARG	1	0.837	0.871	42.943	-7.189	-7.189	0.000	0.000	0.000	0.000
38	A	42	GLY	0	-0.019	0.006	44.413	-0.157	-0.157	0.000	0.000	0.000	0.000
39	A	43	THR	0	-0.022	-0.038	44.930	0.054	0.054	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.005	0.000	41.471	0.179	0.179	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.039	-0.011	37.579	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	46	ILE	0	0.001	0.003	35.758	0.217	0.217	0.000	0.000	0.000	0.000
43	A	47	GLN	0	0.033	0.020	34.114	0.135	0.135	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.006	-0.003	33.059	0.231	0.231	0.000	0.000	0.000	0.000
45	A	49	TYR	0	0.027	-0.006	29.396	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.802	-0.897	28.873	10.509	10.509	0.000	0.000	0.000	0.000
47	A	51	ILE	0	-0.018	0.003	22.139	0.032	0.032	0.000	0.000	0.000	0.000
48	A	52	GLN	0	-0.018	-0.031	26.072	-0.164	-0.164	0.000	0.000	0.000	0.000
49	A	53	HIS	0	0.010	0.012	26.068	0.240	0.240	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.009	-0.001	22.912	0.206	0.206	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.831	-0.899	23.563	11.387	11.387	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.037	-0.019	24.462	0.038	0.038	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.855	0.918	27.906	-10.750	-10.750	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.000	0.003	31.441	0.121	0.121	0.000	0.000	0.000	0.000
55	A	59	LEU	0	-0.058	-0.031	33.242	-0.193	-0.193	0.000	0.000	0.000	0.000
56	A	60	ARG	1	0.834	0.909	36.189	-8.177	-8.177	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.877	-0.926	37.176	8.411	8.411	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.006	-0.006	39.083	-0.217	-0.217	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.741	-0.800	41.395	7.178	7.178	0.000	0.000	0.000	0.000
60	A	64	LYS	1	0.814	0.896	43.582	-7.432	-7.432	0.000	0.000	0.000	0.000
61	A	65	ALA	0	0.033	0.009	45.346	0.042	0.042	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.899	0.959	45.476	-6.794	-6.794	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.020	0.013	40.626	0.110	0.110	0.000	0.000	0.000	0.000
64	A	68	ILE	0	-0.003	0.002	37.460	-0.087	-0.087	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.890	0.941	33.452	-8.946	-8.946	0.000	0.000	0.000	0.000
66	A	70	CYS	0	-0.093	-0.025	33.944	0.273	0.273	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.095	0.019	33.352	-0.365	-0.365	0.000	0.000	0.000	0.000
68	A	72	THR	0	-0.020	-0.002	32.368	0.389	0.389	0.000	0.000	0.000	0.000
69	A	73	PHE	0	0.060	0.021	30.987	-0.285	-0.285	0.000	0.000	0.000	0.000
70	A	74	GLY	0	-0.017	-0.006	32.816	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.031	0.030	33.538	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	76	THR	0	-0.003	0.016	35.478	-0.281	-0.281	0.000	0.000	0.000	0.000
73	A	77	SER	0	0.068	0.023	36.563	0.175	0.175	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.060	0.016	31.925	-0.046	-0.046	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.036	-0.017	35.795	0.094	0.094	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.018	0.002	38.630	-0.326	-0.326	0.000	0.000	0.000	0.000
77	A	81	ARG	1	0.830	0.895	32.019	-9.783	-9.783	0.000	0.000	0.000	0.000
78	A	82	TYR	0	-0.009	-0.012	36.655	0.063	0.063	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.002	0.009	34.037	0.165	0.165	0.000	0.000	0.000	0.000
80	A	84	ALA	0	0.019	0.018	36.970	-0.293	-0.293	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.003	-0.020	36.815	0.254	0.254	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.062	0.032	38.274	-0.227	-0.227	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.775	-0.871	39.444	7.269	7.269	0.000	0.000	0.000	0.000
84	A	88	PHE	0	0.055	-0.013	38.517	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	89	GLY	0	-0.016	0.003	43.266	-0.123	-0.123	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.005	0.002	44.910	-0.167	-0.167	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.142	-0.092	45.029	-0.233	-0.233	0.000	0.000	0.000	0.000
88	A	92	LEU	0	0.021	0.029	41.117	0.223	0.223	0.000	0.000	0.000	0.000
89	A	93	HIS	0	-0.019	-0.012	42.342	-0.250	-0.250	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.022	0.012	40.774	0.260	0.260	0.000	0.000	0.000	0.000
91	A	95	TRP	0	0.040	0.015	40.082	-0.294	-0.294	0.000	0.000	0.000	0.000
92	A	96	ASN	0	0.081	0.035	40.458	0.358	0.358	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.012	-0.005	35.666	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.907	-0.950	39.938	8.167	8.167	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.034	-0.012	42.050	-0.149	-0.149	0.000	0.000	0.000	0.000
96	A	100	PRO	0	-0.010	-0.001	42.237	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.894	-0.937	44.377	6.653	6.653	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.009	-0.009	47.811	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.050	-0.009	45.790	0.128	0.128	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.000	-0.007	44.619	-0.143	-0.143	0.000	0.000	0.000	0.000
101	A	105	TYR	0	-0.074	-0.059	45.028	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.041	-0.039	45.953	0.105	0.105	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.096	0.058	46.815	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	108	LYS	1	0.856	0.956	47.413	-6.294	-6.294	0.000	0.000	0.000	0.000
105	A	109	GLY	0	0.026	0.010	46.801	-0.092	-0.092	0.000	0.000	0.000	0.000
106	A	110	HIS	0	-0.010	0.007	43.659	0.091	0.091	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.894	0.923	47.234	-6.463	-6.463	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.845	-0.939	45.722	6.789	6.789	0.000	0.000	0.000	0.000
109	A	113	ILE	0	-0.009	0.013	39.551	0.080	0.080	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.047	0.002	38.972	0.029	0.029	0.000	0.000	0.000	0.000
111	A	115	ASN	0	-0.050	-0.043	36.775	0.140	0.140	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.000	-0.006	34.173	0.325	0.325	0.000	0.000	0.000	0.000
113	A	117	ILE	0	0.000	0.003	34.608	-0.280	-0.280	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.771	-0.860	31.947	10.459	10.459	0.000	0.000	0.000	0.000
115	A	119	GLY	0	-0.011	-0.015	33.487	-0.356	-0.356	0.000	0.000	0.000	0.000
116	A	120	ILE	0	-0.015	0.004	32.651	0.457	0.457	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.067	0.044	34.656	-0.314	-0.314	0.000	0.000	0.000	0.000
118	A	122	GLY	0	-0.020	-0.008	35.841	-0.196	-0.196	0.000	0.000	0.000	0.000
119	A	123	LEU	0	-0.094	-0.070	30.845	0.263	0.263	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.005	0.013	32.041	0.238	0.238	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.083	-0.029	28.241	0.275	0.275	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.077	0.023	31.741	-0.100	-0.100	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.929	-0.945	33.735	8.966	8.966	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.038	0.027	37.181	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	129	ALA	0	-0.017	-0.004	40.155	0.058	0.058	0.000	0.000	0.000	0.000
126	A	130	PRO	0	-0.025	-0.014	38.929	0.155	0.155	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.838	-0.897	38.745	7.566	7.566	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.027	-0.032	38.071	0.320	0.320	0.000	0.000	0.000	0.000
129	A	133	VAL	0	-0.001	0.012	36.376	-0.211	-0.211	0.000	0.000	0.000	0.000
130	A	134	THR	0	-0.022	-0.035	38.017	0.214	0.214	0.000	0.000	0.000	0.000
131	A	135	GLY	0	0.059	0.028	38.829	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	136	SER	0	-0.054	-0.029	39.478	0.047	0.047	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.949	0.975	41.729	-7.190	-7.190	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.797	-0.868	43.307	6.738	6.738	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.016	0.010	43.855	-0.144	-0.144	0.000	0.000	0.000	0.000
136	A	140	THR	0	-0.124	-0.073	44.517	0.009	0.009	0.000	0.000	0.000	0.000
137	A	141	VAL	0	0.001	-0.017	39.452	0.196	0.196	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.814	0.914	42.299	-7.000	-7.000	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.027	0.015	40.972	0.254	0.254	0.000	0.000	0.000	0.000
140	A	144	TRP	0	0.029	0.010	42.303	-0.286	-0.286	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.700	-0.815	42.796	7.330	7.330	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.012	-0.022	42.147	-0.154	-0.154	0.000	0.000	0.000	0.000
143	A	147	ARG	1	0.824	0.873	45.258	-7.057	-7.057	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.052	-0.022	48.201	-0.184	-0.184	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.864	0.933	48.242	-6.575	-6.575	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.885	-0.935	51.056	5.981	5.981	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.876	-0.935	51.726	6.003	6.003	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.101	-0.035	47.407	0.113	0.113	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.030	-0.023	45.016	-0.126	-0.126	0.000	0.000	0.000	0.000
150	A	154	ALA	0	0.005	0.005	44.438	-0.053	-0.053	0.000	0.000	0.000	0.000
151	A	155	ASN	0	-0.032	-0.047	45.903	0.199	0.199	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.030	0.000	40.991	-0.091	-0.091	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.872	-0.941	44.262	6.558	6.558	0.000	0.000	0.000	0.000
154	A	158	PRO	0	0.024	0.021	45.379	-0.067	-0.067	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.061	0.048	47.971	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.000	-0.019	51.466	0.020	0.020	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.020	-0.004	54.546	-0.047	-0.047	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.916	-0.951	47.396	6.491	6.491	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.022	-0.019	49.569	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.839	0.925	47.336	-6.149	-6.149	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.905	0.966	42.112	-7.156	-7.156	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.782	-0.884	40.933	7.662	7.662	0.000	0.000	0.000	0.000
163	A	167	CYS	0	-0.056	-0.022	38.021	0.204	0.204	0.000	0.000	0.000	0.000
164	A	168	TRP	0	-0.027	-0.009	34.247	0.139	0.139	0.000	0.000	0.000	0.000
165	A	169	THR	0	-0.015	-0.004	31.746	0.284	0.284	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.044	0.009	33.728	-0.235	-0.235	0.000	0.000	0.000	0.000
167	A	171	ALA	0	-0.034	-0.004	30.491	0.280	0.280	0.000	0.000	0.000	0.000
168	A	172	PHE	0	0.019	0.011	32.538	-0.186	-0.186	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.025	-0.023	31.344	0.459	0.459	0.000	0.000	0.000	0.000
170	A	174	ASN	0	0.008	-0.011	31.386	-0.070	-0.070	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.021	0.035	33.026	-0.207	-0.207	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.076	-0.063	32.563	0.171	0.171	0.000	0.000	0.000	0.000
173	A	177	ASN	0	0.005	-0.011	34.367	-0.244	-0.244	0.000	0.000	0.000	0.000
174	A	178	GLN	0	0.005	-0.012	38.120	0.008	0.008	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.821	-0.866	40.880	6.933	6.933	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.830	-0.874	37.028	8.165	8.165	0.000	0.000	0.000	0.000
177	A	181	ARG	1	0.790	0.859	36.750	-8.114	-8.114	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.007	-0.001	34.122	-0.178	-0.178	0.000	0.000	0.000	0.000
179	A	183	VAL	0	0.019	0.008	35.703	0.219	0.219	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.059	-0.008	31.747	-0.197	-0.197	0.000	0.000	0.000	0.000
181	A	185	ALA	0	0.033	0.013	34.597	0.101	0.101	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.023	-0.001	34.232	0.029	0.029	0.000	0.000	0.000	0.000
183	A	187	TYR	0	-0.017	-0.012	35.274	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	188	ASP	-1	-0.776	-0.900	36.516	7.747	7.747	0.000	0.000	0.000	0.000
185	A	189	ASN	0	-0.029	-0.041	37.929	0.127	0.127	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.021	0.022	35.003	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	191	ASP	-1	-0.789	-0.870	35.263	7.704	7.704	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.040	-0.033	31.045	0.200	0.200	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.846	0.931	35.342	-7.531	-7.531	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.001	-0.009	33.798	0.202	0.202	0.000	0.000	0.000	0.000
191	A	195	PHE	0	0.017	-0.008	36.988	-0.207	-0.207	0.000	0.000	0.000	0.000
192	A	196	ASP	-1	-0.829	-0.921	38.836	8.133	8.133	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.016	-0.028	39.829	-0.164	-0.164	0.000	0.000	0.000	0.000
194	A	198	ARG	1	0.763	0.859	40.875	-7.590	-7.590	0.000	0.000	0.000	0.000
195	A	199	ASN	0	0.010	-0.006	43.368	-0.288	-0.288	0.000	0.000	0.000	0.000
196	A	200	MET	0	-0.020	-0.004	43.598	0.124	0.124	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.020	0.026	43.481	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.025	-0.003	40.634	0.186	0.186	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.862	0.934	35.886	-8.269	-8.269	0.000	0.000	0.000	0.000
200	A	204	TRP	0	0.002	-0.014	31.560	0.130	0.130	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.832	-0.923	37.596	7.406	7.406	0.000	0.000	0.000	0.000
202	A	206	THR	0	-0.031	-0.004	32.993	-0.052	-0.052	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.020	-0.027	35.962	0.035	0.035	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.021	-0.004	30.183	0.122	0.122	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.919	0.969	32.756	-8.205	-8.205	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.035	-0.026	31.785	-0.418	-0.418	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.060	0.039	33.595	0.116	0.116	0.000	0.000	0.000	0.000
208	A	212	VAL	0	-0.043	-0.017	30.951	0.361	0.361	0.000	0.000	0.000	0.000
209	A	213	CYS	0	-0.082	-0.030	29.185	-0.162	-0.162	0.000	0.000	0.000	0.000
210	A	214	SER	0	-0.008	-0.014	26.914	0.122	0.122	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.039	0.016	28.248	0.149	0.149	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.800	-0.877	23.709	13.046	13.046	0.000	0.000	0.000	0.000
213	A	217	PHE	0	0.042	0.015	25.997	0.140	0.140	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.777	-0.867	21.597	12.987	12.987	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.756	0.818	22.839	-11.892	-11.892	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.822	0.895	25.446	-10.739	-10.739	0.000	0.000	0.000	0.000
217	A	221	ASP	-1	-0.747	-0.827	28.141	11.026	11.026	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.029	-0.009	25.499	0.031	0.031	0.000	0.000	0.000	0.000
219	A	223	SER	0	0.025	0.025	29.797	-0.072	-0.072	0.000	0.000	0.000	0.000
220	A	224	MET	0	0.033	0.022	29.077	0.418	0.418	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.056	-0.023	22.222	-0.344	-0.344	0.000	0.000	0.000	0.000
222	A	226	LYS	1	0.813	0.883	19.281	-14.094	-14.094	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.010	0.014	24.941	-0.084	-0.084	0.000	0.000	0.000	0.000
224	A	228	VAL	0	-0.031	-0.009	21.597	0.070	0.070	0.000	0.000	0.000	0.000
225	A	229	ALA	0	0.032	0.024	24.959	-0.283	-0.283	0.000	0.000	0.000	0.000
226	A	230	THR	0	-0.028	-0.021	24.079	0.356	0.356	0.000	0.000	0.000	0.000
227	A	231	SER	0	0.024	0.001	26.787	-0.459	-0.459	0.000	0.000	0.000	0.000
228	A	232	LEU	0	0.061	0.022	28.047	0.368	0.368	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.906	-0.957	28.911	9.871	9.871	0.000	0.000	0.000	0.000
230	A	234	GLY	0	-0.014	0.008	24.747	0.147	0.147	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.820	0.914	23.752	-10.689	-10.689	0.000	0.000	0.000	0.000
232	A	236	PHE	0	-0.006	-0.006	18.097	-0.107	-0.107	0.000	0.000	0.000	0.000
233	A	237	HIS	0	0.019	-0.002	23.938	0.126	0.126	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.001	-0.001	20.111	0.066	0.066	0.000	0.000	0.000	0.000
235	A	239	PHE	0	0.039	0.005	23.511	-0.105	-0.105	0.000	0.000	0.000	0.000
236	A	240	ASP	-1	-0.802	-0.877	24.460	11.714	11.714	0.000	0.000	0.000	0.000
237	A	241	MET	0	-0.029	-0.016	26.103	-0.337	-0.337	0.000	0.000	0.000	0.000
238	A	242	ARG	1	0.842	0.904	27.430	-10.806	-10.806	0.000	0.000	0.000	0.000
239	A	243	THR	0	-0.027	-0.009	29.874	-0.106	-0.106	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.037	-0.022	32.033	0.223	0.223	0.000	0.000	0.000	0.000
241	A	245	HIS	0	0.029	0.012	34.739	-0.169	-0.169	0.000	0.000	0.000	0.000
242	A	246	PRO	0	-0.025	-0.023	36.942	0.012	0.012	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.006	-0.009	40.101	-0.047	-0.047	0.000	0.000	0.000	0.000
244	A	248	LYS	1	0.798	0.903	36.230	-7.444	-7.444	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.001	0.019	35.145	0.166	0.166	0.000	0.000	0.000	0.000
246	A	250	PHE	0	0.008	0.002	30.135	0.008	0.008	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.007	0.015	28.025	-0.027	-0.027	0.000	0.000	0.000	0.000
248	A	252	SER	0	-0.018	-0.021	25.692	0.219	0.219	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.016	0.020	20.638	-0.139	-0.139	0.000	0.000	0.000	0.000
250	A	254	SER	0	-0.014	-0.004	23.430	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	255	GLU	-1	-0.819	-0.906	17.875	14.406	14.406	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.731	0.843	21.340	-11.823	-11.823	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.059	0.046	19.287	0.240	0.240	0.000	0.000	0.000	0.000
254	A	258	HIS	0	0.040	0.046	19.556	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.989	0.983	22.240	-11.054	-11.054	0.000	0.000	0.000	0.000
256	A	260	SER	0	-0.002	-0.026	25.158	-0.484	-0.484	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.018	0.009	25.858	0.282	0.282	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.009	0.005	22.830	0.351	0.351	0.000	0.000	0.000	0.000
259	A	263	TRP	0	-0.006	-0.013	25.272	-0.427	-0.427	0.000	0.000	0.000	0.000
260	A	264	GLN	0	0.003	-0.004	23.765	-0.577	-0.577	0.000	0.000	0.000	0.000
261	A	265	VAL	0	0.004	0.014	20.877	0.669	0.669	0.000	0.000	0.000	0.000
262	A	266	ARG	1	0.843	0.911	20.548	-12.694	-12.694	0.000	0.000	0.000	0.000
263	A	267	HIS	0	0.010	-0.007	19.167	1.185	1.185	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.050	-0.002	14.299	-0.192	-0.192	0.000	0.000	0.000	0.000
265	A	269	PRO	0	0.018	0.007	18.254	-0.178	-0.178	0.000	0.000	0.000	0.000
266	A	270	GLN	0	-0.023	-0.037	17.369	0.238	0.238	0.000	0.000	0.000	0.000
267	A	271	ASN	0	-0.034	-0.031	13.681	-0.331	-0.331	0.000	0.000	0.000	0.000
268	A	272	ARG	1	0.943	0.975	17.245	-13.318	-13.318	0.000	0.000	0.000	0.000
269	A	273	GLU	-1	-0.786	-0.881	15.313	14.338	14.338	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.059	-0.022	10.916	0.690	0.690	0.000	0.000	0.000	0.000
271	A	275	PHE	0	-0.008	-0.003	14.861	-0.898	-0.898	0.000	0.000	0.000	0.000
272	A	276	LEU	0	0.010	0.011	14.356	1.094	1.094	0.000	0.000	0.000	0.000
273	A	277	THR	0	0.009	-0.003	17.274	-0.865	-0.865	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.021	0.024	19.074	0.624	0.624	0.000	0.000	0.000	0.000
275	A	279	GLY	0	0.014	-0.003	21.461	-0.537	-0.537	0.000	0.000	0.000	0.000
276	A	280	GLY	0	-0.022	-0.027	23.492	0.051	0.051	0.000	0.000	0.000	0.000
277	A	281	DAL	0	-0.013	-0.007	24.440	-0.176	-0.176	0.000	0.000	0.000	0.000
278	A	282	GLY	0	0.044	0.030	22.804	0.458	0.458	0.000	0.000	0.000	0.000
279	A	283	GLY	0	-0.040	-0.015	19.432	0.642	0.642	0.000	0.000	0.000	0.000
280	A	284	LEU	0	0.000	-0.015	16.420	-0.467	-0.467	0.000	0.000	0.000	0.000
281	A	285	HIS	0	0.015	0.007	14.673	1.397	1.397	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.015	-0.004	9.571	-0.605	-0.605	0.000	0.000	0.000	0.000
283	A	287	TRP	0	0.019	-0.015	12.032	1.210	1.210	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.804	0.881	10.492	-19.383	-19.383	0.000	0.000	0.000	0.000
285	A	289	TYR	0	0.022	0.009	12.856	-0.372	-0.372	0.000	0.000	0.000	0.000
286	A	290	GLU	-1	-0.830	-0.898	12.450	19.729	19.729	0.000	0.000	0.000	0.000
287	A	291	TYR	0	0.002	0.008	15.799	-0.906	-0.906	0.000	0.000	0.000	0.000
288	A	292	PRO	0	0.015	0.009	18.861	0.307	0.307	0.000	0.000	0.000	0.000
289	A	293	ILE	0	-0.007	-0.025	19.936	-0.055	-0.055	0.000	0.000	0.000	0.000
290	A	294	GLN	0	0.023	0.010	22.645	-0.167	-0.167	0.000	0.000	0.000	0.000
291	A	295	ARG	1	0.795	0.861	22.759	-11.776	-11.776	0.000	0.000	0.000	0.000
292	A	296	SER	0	-0.043	-0.019	26.042	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	297	LYS	1	0.941	0.974	29.785	-9.120	-9.120	0.000	0.000	0.000	0.000
294	A	298	LYS	1	0.927	0.975	32.402	-7.513	-7.513	0.000	0.000	0.000	0.000
295	A	299	ASP	-1	-0.761	-0.874	35.880	7.554	7.554	0.000	0.000	0.000	0.000
296	A	300	SER	0	-0.008	-0.039	37.288	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	301	GLU	-1	-0.842	-0.912	40.356	7.036	7.036	0.000	0.000	0.000	0.000
298	A	302	GLY	0	-0.068	-0.041	40.335	-0.120	-0.120	0.000	0.000	0.000	0.000
299	A	303	ILE	0	-0.034	0.001	38.922	0.039	0.039	0.000	0.000	0.000	0.000
300	A	304	GLU	-1	-0.822	-0.878	33.527	8.952	8.952	0.000	0.000	0.000	0.000
301	A	305	MET	0	-0.020	-0.025	33.127	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	306	GLY	0	0.072	0.033	29.462	0.120	0.120	0.000	0.000	0.000	0.000
303	A	307	VAL	0	-0.088	-0.052	25.037	-0.223	-0.223	0.000	0.000	0.000	0.000
304	A	308	ALA	0	-0.002	0.009	24.244	0.255	0.255	0.000	0.000	0.000	0.000
305	A	309	GLY	0	0.027	0.017	20.337	0.007	0.007	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.047	-0.022	16.559	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	311	VAL	0	-0.005	-0.013	15.368	0.219	0.219	0.000	0.000	0.000	0.000
308	A	312	SER	0	-0.001	0.011	10.464	0.434	0.434	0.000	0.000	0.000	0.000
309	A	313	LEU	0	-0.008	0.001	11.793	0.389	0.389	0.000	0.000	0.000	0.000
310	A	314	LEU	0	0.002	0.004	7.183	1.473	1.473	0.000	0.000	0.000	0.000
311	A	315	GLN	0	-0.003	-0.012	7.049	0.508	0.508	0.000	0.000	0.000	0.000
312	A	316	ASN	0	-0.017	-0.007	9.856	-0.751	-0.751	0.000	0.000	0.000	0.000
313	A	317	VAL	0	0.001	0.013	12.279	0.712	0.712	0.000	0.000	0.000	0.000
314	A	318	THR	0	-0.003	0.000	14.947	-0.564	-0.564	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.024	-0.009	15.637	0.230	0.230	0.000	0.000	0.000	0.000
316	A	320	SER	0	-0.003	-0.008	19.777	-0.429	-0.429	0.000	0.000	0.000	0.000
317	A	321	THR	0	0.004	0.012	23.582	0.182	0.182	0.000	0.000	0.000	0.000
318	A	322	GLN	0	-0.020	-0.028	26.548	-0.265	-0.265	0.000	0.000	0.000	0.000
319	A	323	PRO	0	0.018	0.008	25.905	0.468	0.468	0.000	0.000	0.000	0.000
320	A	324	ILE	0	-0.025	0.025	21.059	-0.208	-0.208	0.000	0.000	0.000	0.000
321	A	325	SER	0	-0.048	-0.024	24.951	0.214	0.214	0.000	0.000	0.000	0.000
322	A	326	SER	0	0.019	0.027	26.206	-0.109	-0.109	0.000	0.000	0.000	0.000
323	A	327	LEU	0	0.004	-0.014	18.768	0.316	0.316	0.000	0.000	0.000	0.000
324	A	328	ASP	-1	-0.753	-0.869	22.515	11.884	11.884	0.000	0.000	0.000	0.000
325	A	329	TRP	0	0.002	-0.011	14.043	0.994	0.994	0.000	0.000	0.000	0.000
326	A	330	SER	0	-0.005	0.010	20.185	-0.745	-0.745	0.000	0.000	0.000	0.000
327	A	331	PRO	0	0.008	0.004	20.873	0.663	0.663	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.775	-0.895	22.406	12.786	12.786	0.000	0.000	0.000	0.000
329	A	333	LYS	1	0.930	0.962	18.973	-14.316	-14.316	0.000	0.000	0.000	0.000
330	A	334	ARG	1	1.020	1.007	12.575	-22.508	-22.508	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.026	0.022	13.829	1.102	1.102	0.000	0.000	0.000	0.000
332	A	336	LEU	0	-0.038	0.003	14.666	0.241	0.241	0.000	0.000	0.000	0.000
333	A	337	CYS	0	-0.055	-0.030	17.383	-0.669	-0.669	0.000	0.000	0.000	0.000
334	A	338	VAL	0	0.030	0.027	19.140	0.061	0.061	0.000	0.000	0.000	0.000
335	A	339	CYS	0	-0.003	-0.003	20.981	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	340	SER	0	0.024	0.008	23.190	-0.251	-0.251	0.000	0.000	0.000	0.000
337	A	341	SER	0	-0.002	-0.021	25.517	0.172	0.172	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.028	0.012	27.597	-0.210	-0.210	0.000	0.000	0.000	0.000
339	A	343	ASP	-1	-0.757	-0.843	26.443	11.450	11.450	0.000	0.000	0.000	0.000
340	A	344	GLN	0	-0.018	-0.003	29.902	-0.120	-0.120	0.000	0.000	0.000	0.000
341	A	345	THR	0	0.015	0.014	25.278	-0.055	-0.055	0.000	0.000	0.000	0.000
342	A	346	VAL	0	-0.032	0.006	25.228	0.230	0.230	0.000	0.000	0.000	0.000
343	A	347	ARG	1	0.750	0.811	20.499	-12.892	-12.892	0.000	0.000	0.000	0.000
344	A	348	VAL	0	0.002	0.005	19.586	0.059	0.059	0.000	0.000	0.000	0.000
345	A	349	LEU	0	-0.042	-0.025	15.717	0.462	0.462	0.000	0.000	0.000	0.000
346	A	350	ILE	0	-0.007	-0.012	12.051	-0.402	-0.402	0.000	0.000	0.000	0.000
347	A	351	VAL	0	-0.025	-0.002	10.479	1.615	1.615	0.000	0.000	0.000	0.000
348	A	352	THR	0	0.000	-0.004	7.269	2.419	2.419	0.000	0.000	0.000	0.000
349	A	353	LYS	1	0.789	0.864	1.730	-162.274	-171.627	34.744	-15.499	-9.892	0.178

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)