FMO DATABASE

FMODB ID: K98M3

Calculation Name: 3BLX-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BLX

Chain ID: E

ChEMBL ID:

UniProt ID: P28834

Base Structure: X-ray

Registration Date: 2023-06-22

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5257095.293158
FMO2-HF: Nuclear repulsion	5127110.376186
FMO2-HF: Total energy	-129984.916972
FMO2-MP2: Total energy	-130368.606471

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(E:8:ARG)

Summations of interaction energy for fragment #1(E:8:ARG)

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.
23.291	27.215	0.775	-1.788	-2.911	0.008

Interaction energy analysis for fragmet #1(E:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.015 / q_NPA : 0.995

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	E	10	LEU	0	0.017	0.015	2.737	-1.597	1.610	0.767	-1.498	-2.476	0.009
4	E	11	PRO	0	0.038	0.008	3.681	-4.681	-4.262	0.009	-0.194	-0.234	-0.001
5	E	12	LYS	1	0.855	0.958	5.367	28.004	28.004	0.000	0.000	0.000	0.000
6	E	13	LYS	1	0.887	0.952	6.638	20.054	20.054	0.000	0.000	0.000	0.000
7	E	14	TYR	0	0.001	-0.001	7.765	-1.945	-1.945	0.000	0.000	0.000	0.000
8	E	15	GLY	0	0.012	0.005	11.037	0.951	0.951	0.000	0.000	0.000	0.000
9	E	16	GLY	0	-0.001	0.008	12.748	0.864	0.864	0.000	0.000	0.000	0.000
10	E	17	ARG	1	0.855	0.927	14.126	13.483	13.483	0.000	0.000	0.000	0.000
11	E	18	PHE	0	0.032	0.000	9.318	-1.299	-1.299	0.000	0.000	0.000	0.000
12	E	19	THR	0	-0.030	-0.011	10.304	0.644	0.644	0.000	0.000	0.000	0.000
13	E	20	VAL	0	0.003	-0.001	10.510	-1.322	-1.322	0.000	0.000	0.000	0.000
14	E	21	THR	0	-0.010	-0.013	12.928	0.402	0.402	0.000	0.000	0.000	0.000
15	E	22	LEU	0	-0.043	-0.014	14.772	0.426	0.426	0.000	0.000	0.000	0.000
16	E	23	ILE	0	0.018	0.004	17.858	0.061	0.061	0.000	0.000	0.000	0.000
17	E	24	PRO	0	0.015	-0.003	21.146	0.289	0.289	0.000	0.000	0.000	0.000
18	E	25	GLY	0	0.032	0.037	24.554	0.266	0.266	0.000	0.000	0.000	0.000
19	E	26	ASP	-1	-0.801	-0.886	26.798	-9.108	-9.108	0.000	0.000	0.000	0.000
20	E	27	GLY	0	-0.003	-0.008	30.186	-0.087	-0.087	0.000	0.000	0.000	0.000
21	E	28	VAL	0	0.024	0.008	32.451	0.050	0.050	0.000	0.000	0.000	0.000
22	E	29	GLY	0	0.037	0.025	28.607	-0.057	-0.057	0.000	0.000	0.000	0.000
23	E	30	LYS	1	0.879	0.925	27.902	9.448	9.448	0.000	0.000	0.000	0.000
24	E	31	GLU	-1	-0.840	-0.931	28.990	-8.177	-8.177	0.000	0.000	0.000	0.000
25	E	32	ILE	0	-0.021	-0.001	28.004	0.101	0.101	0.000	0.000	0.000	0.000
26	E	33	THR	0	-0.022	-0.019	23.695	-0.314	-0.314	0.000	0.000	0.000	0.000
27	E	34	ASP	-1	-0.765	-0.874	25.570	-10.421	-10.421	0.000	0.000	0.000	0.000
28	E	35	SER	0	-0.034	0.003	27.726	0.004	0.004	0.000	0.000	0.000	0.000
29	E	36	VAL	0	0.015	0.004	22.814	0.004	0.004	0.000	0.000	0.000	0.000
30	E	37	ARG	1	0.804	0.887	22.680	11.164	11.164	0.000	0.000	0.000	0.000
31	E	38	THR	0	0.031	0.001	24.731	-0.051	-0.051	0.000	0.000	0.000	0.000
32	E	39	ILE	0	0.015	0.004	26.148	0.072	0.072	0.000	0.000	0.000	0.000
33	E	40	PHE	0	-0.020	-0.030	19.148	-0.081	-0.081	0.000	0.000	0.000	0.000
34	E	41	GLU	-1	-0.946	-0.959	23.498	-10.229	-10.229	0.000	0.000	0.000	0.000
35	E	42	ALA	0	-0.020	-0.007	25.112	0.100	0.100	0.000	0.000	0.000	0.000
36	E	43	GLU	-1	-0.794	-0.866	24.925	-9.581	-9.581	0.000	0.000	0.000	0.000
37	E	44	ASN	0	-0.053	-0.032	23.308	-0.474	-0.474	0.000	0.000	0.000	0.000
38	E	45	ILE	0	0.025	0.023	18.480	-0.264	-0.264	0.000	0.000	0.000	0.000
39	E	46	PRO	0	-0.019	-0.009	16.427	-0.223	-0.223	0.000	0.000	0.000	0.000
40	E	47	ILE	0	-0.040	-0.024	14.950	-0.997	-0.997	0.000	0.000	0.000	0.000
41	E	48	ASP	-1	-0.831	-0.888	14.801	-14.195	-14.195	0.000	0.000	0.000	0.000
42	E	49	TRP	0	0.028	-0.008	15.137	-0.945	-0.945	0.000	0.000	0.000	0.000
43	E	50	GLU	-1	-0.741	-0.825	13.020	-19.399	-19.399	0.000	0.000	0.000	0.000
44	E	51	THR	0	-0.013	-0.015	16.314	0.046	0.046	0.000	0.000	0.000	0.000
45	E	52	ILE	0	0.001	0.007	16.599	0.482	0.482	0.000	0.000	0.000	0.000
46	E	53	ASN	0	-0.057	-0.032	20.384	0.899	0.899	0.000	0.000	0.000	0.000
47	E	54	ILE	0	0.006	0.007	22.819	0.130	0.130	0.000	0.000	0.000	0.000
48	E	55	LYS	1	0.953	0.975	25.194	10.799	10.799	0.000	0.000	0.000	0.000
49	E	56	GLN	0	0.030	0.003	28.748	-0.363	-0.363	0.000	0.000	0.000	0.000
50	E	57	THR	0	0.042	0.010	29.362	0.040	0.040	0.000	0.000	0.000	0.000
51	E	58	ASP	-1	-0.812	-0.887	27.270	-11.033	-11.033	0.000	0.000	0.000	0.000
52	E	59	HIS	0	-0.047	0.000	26.177	-0.186	-0.186	0.000	0.000	0.000	0.000
53	E	60	LYS	1	1.004	0.995	24.129	11.046	11.046	0.000	0.000	0.000	0.000
54	E	61	GLU	-1	-0.832	-0.924	22.931	-12.448	-12.448	0.000	0.000	0.000	0.000
55	E	62	GLY	0	0.025	0.014	21.733	-0.597	-0.597	0.000	0.000	0.000	0.000
56	E	63	VAL	0	-0.018	-0.022	20.971	-0.568	-0.568	0.000	0.000	0.000	0.000
57	E	64	TYR	0	-0.035	-0.006	16.143	-0.800	-0.800	0.000	0.000	0.000	0.000
58	E	65	GLU	-1	-0.775	-0.894	16.609	-18.549	-18.549	0.000	0.000	0.000	0.000
59	E	66	ALA	0	-0.031	-0.001	16.282	-0.782	-0.782	0.000	0.000	0.000	0.000
60	E	67	VAL	0	0.007	-0.003	14.194	-0.827	-0.827	0.000	0.000	0.000	0.000
61	E	68	GLU	-1	-0.831	-0.894	11.531	-25.988	-25.988	0.000	0.000	0.000	0.000
62	E	69	SER	0	-0.022	-0.027	11.512	-1.888	-1.888	0.000	0.000	0.000	0.000
63	E	70	LEU	0	0.016	0.006	11.125	-1.253	-1.253	0.000	0.000	0.000	0.000
64	E	71	LYS	1	0.838	0.897	8.899	23.272	23.272	0.000	0.000	0.000	0.000
65	E	72	ARG	1	0.726	0.851	7.129	15.790	15.790	0.000	0.000	0.000	0.000
66	E	73	ASN	0	-0.030	-0.036	6.901	-3.353	-3.353	0.000	0.000	0.000	0.000
67	E	74	LYS	1	0.841	0.946	4.112	43.684	43.982	-0.001	-0.096	-0.201	0.000
68	E	75	ILE	0	0.005	-0.002	8.633	1.308	1.308	0.000	0.000	0.000	0.000
69	E	76	GLY	0	0.027	0.003	11.526	-0.202	-0.202	0.000	0.000	0.000	0.000
70	E	77	LEU	0	-0.026	-0.007	14.916	0.293	0.293	0.000	0.000	0.000	0.000
71	E	78	LYS	1	0.752	0.858	18.648	11.719	11.719	0.000	0.000	0.000	0.000
72	E	79	GLY	0	0.048	0.028	21.448	0.364	0.364	0.000	0.000	0.000	0.000
73	E	80	LEU	0	-0.022	-0.020	25.120	-0.251	-0.251	0.000	0.000	0.000	0.000
74	E	81	TRP	0	-0.023	-0.014	24.002	-0.042	-0.042	0.000	0.000	0.000	0.000
75	E	82	HIS	0	-0.015	-0.034	30.221	0.004	0.004	0.000	0.000	0.000	0.000
76	E	83	THR	0	-0.005	-0.013	32.218	0.211	0.211	0.000	0.000	0.000	0.000
77	E	84	PRO	0	0.090	0.027	33.076	-0.230	-0.230	0.000	0.000	0.000	0.000
78	E	85	ALA	0	0.021	0.033	30.722	-0.097	-0.097	0.000	0.000	0.000	0.000
79	E	86	ASP	-1	-0.704	-0.833	26.545	-11.429	-11.429	0.000	0.000	0.000	0.000
80	E	87	GLN	0	-0.008	0.008	28.966	-0.128	-0.128	0.000	0.000	0.000	0.000
81	E	88	THR	0	-0.028	-0.014	31.629	-0.022	-0.022	0.000	0.000	0.000	0.000
82	E	89	GLY	0	-0.008	-0.002	27.466	-0.147	-0.147	0.000	0.000	0.000	0.000
83	E	90	HIS	0	-0.066	-0.048	27.193	-0.642	-0.642	0.000	0.000	0.000	0.000
84	E	91	GLY	0	0.079	0.036	28.211	-0.005	-0.005	0.000	0.000	0.000	0.000
85	E	92	SER	0	-0.060	-0.037	25.076	-0.412	-0.412	0.000	0.000	0.000	0.000
86	E	93	LEU	0	0.011	0.005	20.887	-0.648	-0.648	0.000	0.000	0.000	0.000
87	E	94	ASN	0	-0.017	-0.023	21.715	-1.013	-1.013	0.000	0.000	0.000	0.000
88	E	95	VAL	0	-0.010	-0.009	22.228	-0.462	-0.462	0.000	0.000	0.000	0.000
89	E	96	ALA	0	0.001	0.006	19.318	-0.553	-0.553	0.000	0.000	0.000	0.000
90	E	97	LEU	0	0.022	0.001	17.377	-0.977	-0.977	0.000	0.000	0.000	0.000
91	E	98	ARG	1	0.763	0.874	17.441	11.587	11.587	0.000	0.000	0.000	0.000
92	E	99	LYS	1	0.779	0.878	18.819	12.961	12.961	0.000	0.000	0.000	0.000
93	E	100	GLN	0	-0.015	-0.005	14.609	-1.044	-1.044	0.000	0.000	0.000	0.000
94	E	101	LEU	0	-0.042	-0.007	11.978	-1.647	-1.647	0.000	0.000	0.000	0.000
95	E	102	ASP	-1	-0.810	-0.867	13.915	-18.916	-18.916	0.000	0.000	0.000	0.000
96	E	103	ILE	0	0.011	0.010	15.336	0.088	0.088	0.000	0.000	0.000	0.000
97	E	104	TYR	0	-0.003	-0.011	16.742	0.730	0.730	0.000	0.000	0.000	0.000
98	E	105	ALA	0	0.028	0.013	19.779	0.793	0.793	0.000	0.000	0.000	0.000
99	E	106	ASN	0	-0.012	0.005	20.741	0.094	0.094	0.000	0.000	0.000	0.000
100	E	107	VAL	0	-0.011	-0.013	22.214	0.321	0.321	0.000	0.000	0.000	0.000
101	E	108	ALA	0	0.007	0.009	24.602	-0.116	-0.116	0.000	0.000	0.000	0.000
102	E	109	LEU	0	-0.025	-0.010	24.956	0.103	0.103	0.000	0.000	0.000	0.000
103	E	110	PHE	0	-0.020	-0.013	28.947	0.101	0.101	0.000	0.000	0.000	0.000
104	E	111	LYS	1	0.889	0.934	32.497	8.665	8.665	0.000	0.000	0.000	0.000
105	E	112	SER	0	0.022	0.006	34.057	-0.070	-0.070	0.000	0.000	0.000	0.000
106	E	113	LEU	0	0.005	0.006	33.118	-0.033	-0.033	0.000	0.000	0.000	0.000
107	E	114	LYS	1	0.957	0.969	36.885	7.310	7.310	0.000	0.000	0.000	0.000
108	E	115	GLY	0	0.042	0.028	39.565	0.167	0.167	0.000	0.000	0.000	0.000
109	E	116	VAL	0	-0.051	-0.008	38.054	0.116	0.116	0.000	0.000	0.000	0.000
110	E	117	LYS	1	0.881	0.947	41.322	6.441	6.441	0.000	0.000	0.000	0.000
111	E	118	THR	0	-0.022	-0.006	40.536	0.094	0.094	0.000	0.000	0.000	0.000
112	E	119	ARG	1	0.925	0.957	43.865	6.447	6.447	0.000	0.000	0.000	0.000
113	E	120	ILE	0	-0.004	-0.007	43.239	0.122	0.122	0.000	0.000	0.000	0.000
114	E	121	PRO	0	0.057	0.036	42.639	-0.167	-0.167	0.000	0.000	0.000	0.000
115	E	122	ASP	-1	-0.899	-0.950	39.949	-7.019	-7.019	0.000	0.000	0.000	0.000
116	E	123	ILE	0	-0.013	0.006	36.707	-0.052	-0.052	0.000	0.000	0.000	0.000
117	E	124	ASP	-1	-0.792	-0.896	32.727	-8.887	-8.887	0.000	0.000	0.000	0.000
118	E	125	LEU	0	0.014	0.039	33.421	-0.104	-0.104	0.000	0.000	0.000	0.000
119	E	126	ILE	0	-0.009	-0.010	27.237	-0.182	-0.182	0.000	0.000	0.000	0.000
120	E	127	VAL	0	-0.030	-0.007	29.333	0.185	0.185	0.000	0.000	0.000	0.000
121	E	128	ILE	0	0.014	0.013	24.627	-0.343	-0.343	0.000	0.000	0.000	0.000
122	E	129	ARG	1	0.823	0.919	26.186	10.902	10.902	0.000	0.000	0.000	0.000
123	E	130	GLU	-1	-0.724	-0.838	23.321	-13.416	-13.416	0.000	0.000	0.000	0.000
124	E	131	ASN	0	-0.014	-0.008	21.467	1.000	1.000	0.000	0.000	0.000	0.000
125	E	132	THR	0	-0.039	-0.050	19.840	-0.358	-0.358	0.000	0.000	0.000	0.000
126	E	133	GLU	-1	-0.782	-0.870	23.092	-12.196	-12.196	0.000	0.000	0.000	0.000
127	E	134	GLY	0	0.056	0.049	26.339	0.177	0.177	0.000	0.000	0.000	0.000
128	E	135	GLU	-1	-0.857	-0.932	30.204	-9.599	-9.599	0.000	0.000	0.000	0.000
129	E	136	PHE	0	-0.034	-0.015	26.066	-0.012	-0.012	0.000	0.000	0.000	0.000
130	E	137	SER	0	-0.047	-0.027	25.934	-0.570	-0.570	0.000	0.000	0.000	0.000
131	E	138	GLY	0	0.003	0.007	27.644	0.061	0.061	0.000	0.000	0.000	0.000
132	E	139	LEU	0	-0.018	0.007	30.611	-0.274	-0.274	0.000	0.000	0.000	0.000
133	E	140	GLU	-1	-0.819	-0.888	33.158	-8.575	-8.575	0.000	0.000	0.000	0.000
134	E	141	HIS	0	-0.050	-0.010	36.490	-0.032	-0.032	0.000	0.000	0.000	0.000
135	E	142	GLU	-1	-0.805	-0.905	39.274	-6.878	-6.878	0.000	0.000	0.000	0.000
136	E	143	SER	0	-0.030	-0.030	41.690	0.057	0.057	0.000	0.000	0.000	0.000
137	E	144	VAL	0	-0.041	-0.021	44.009	0.133	0.133	0.000	0.000	0.000	0.000
138	E	145	PRO	0	-0.006	-0.007	47.477	-0.051	-0.051	0.000	0.000	0.000	0.000
139	E	146	GLY	0	-0.016	-0.002	48.332	0.129	0.129	0.000	0.000	0.000	0.000
140	E	147	VAL	0	-0.068	-0.032	46.097	0.038	0.038	0.000	0.000	0.000	0.000
141	E	148	VAL	0	0.003	0.007	41.165	-0.112	-0.112	0.000	0.000	0.000	0.000
142	E	149	GLU	-1	-0.889	-0.935	40.227	-7.622	-7.622	0.000	0.000	0.000	0.000
143	E	150	SER	0	-0.031	-0.051	37.500	-0.112	-0.112	0.000	0.000	0.000	0.000
144	E	151	LEU	0	-0.023	0.004	35.098	0.000	0.000	0.000	0.000	0.000	0.000
145	E	152	LYS	1	0.823	0.903	32.422	8.728	8.728	0.000	0.000	0.000	0.000
146	E	153	VAL	0	0.006	0.005	28.559	0.173	0.173	0.000	0.000	0.000	0.000
147	E	154	MET	0	-0.010	-0.012	29.292	-0.236	-0.236	0.000	0.000	0.000	0.000
148	E	155	THR	0	-0.041	-0.031	25.858	0.104	0.104	0.000	0.000	0.000	0.000
149	E	156	ARG	1	0.935	0.955	26.954	10.589	10.589	0.000	0.000	0.000	0.000
150	E	157	PRO	0	0.031	0.013	22.019	-0.136	-0.136	0.000	0.000	0.000	0.000
151	E	158	LYS	1	0.846	0.913	20.939	13.183	13.183	0.000	0.000	0.000	0.000
152	E	159	THR	0	-0.011	-0.027	23.768	-0.040	-0.040	0.000	0.000	0.000	0.000
153	E	160	GLU	-1	-0.759	-0.863	24.587	-11.799	-11.799	0.000	0.000	0.000	0.000
154	E	161	ARG	1	0.767	0.858	16.596	16.619	16.619	0.000	0.000	0.000	0.000
155	E	162	ILE	0	-0.031	-0.016	21.954	-0.221	-0.221	0.000	0.000	0.000	0.000
156	E	163	ALA	0	0.000	0.004	24.065	0.197	0.197	0.000	0.000	0.000	0.000
157	E	164	ARG	1	0.777	0.842	22.196	12.797	12.797	0.000	0.000	0.000	0.000
158	E	165	PHE	0	0.023	0.027	18.490	0.098	0.098	0.000	0.000	0.000	0.000
159	E	166	ALA	0	0.002	-0.005	22.039	0.107	0.107	0.000	0.000	0.000	0.000
160	E	167	PHE	0	0.003	0.012	25.384	0.360	0.360	0.000	0.000	0.000	0.000
161	E	168	ASP	-1	-0.832	-0.898	20.570	-13.547	-13.547	0.000	0.000	0.000	0.000
162	E	169	PHE	0	-0.047	-0.030	21.067	0.093	0.093	0.000	0.000	0.000	0.000
163	E	170	ALA	0	-0.003	-0.011	23.145	0.220	0.220	0.000	0.000	0.000	0.000
164	E	171	LYS	1	0.893	0.933	23.981	10.593	10.593	0.000	0.000	0.000	0.000
165	E	172	LYS	1	0.880	0.949	17.621	14.167	14.167	0.000	0.000	0.000	0.000
166	E	173	TYR	0	-0.030	-0.015	20.427	-0.163	-0.163	0.000	0.000	0.000	0.000
167	E	174	ASN	0	-0.052	-0.023	25.943	0.565	0.565	0.000	0.000	0.000	0.000
168	E	175	ARG	1	0.806	0.899	28.639	9.629	9.629	0.000	0.000	0.000	0.000
169	E	176	LYS	1	0.935	0.963	30.453	8.309	8.309	0.000	0.000	0.000	0.000
170	E	177	SER	0	0.006	0.012	33.115	0.141	0.141	0.000	0.000	0.000	0.000
171	E	178	VAL	0	-0.006	0.004	29.713	-0.145	-0.145	0.000	0.000	0.000	0.000
172	E	179	THR	0	-0.045	-0.033	32.737	0.187	0.187	0.000	0.000	0.000	0.000
173	E	180	ALA	0	-0.002	0.008	33.369	-0.168	-0.168	0.000	0.000	0.000	0.000
174	E	181	VAL	0	0.004	-0.004	34.126	0.351	0.351	0.000	0.000	0.000	0.000
175	E	182	HIS	0	0.012	0.005	34.982	-0.229	-0.229	0.000	0.000	0.000	0.000
176	E	183	LYS	1	0.897	0.924	37.213	7.514	7.514	0.000	0.000	0.000	0.000
177	E	184	ALA	0	0.011	0.007	39.119	0.130	0.130	0.000	0.000	0.000	0.000
178	E	185	ASN	0	0.001	-0.001	40.780	0.002	0.002	0.000	0.000	0.000	0.000
179	E	186	ILE	0	-0.004	-0.004	43.187	0.172	0.172	0.000	0.000	0.000	0.000
180	E	187	MET	0	0.048	0.039	38.138	0.118	0.118	0.000	0.000	0.000	0.000
181	E	188	LYS	1	0.905	0.929	39.219	6.597	6.597	0.000	0.000	0.000	0.000
182	E	189	LEU	0	0.025	0.030	37.110	-0.033	-0.033	0.000	0.000	0.000	0.000
183	E	190	GLY	0	0.051	0.025	34.983	-0.182	-0.182	0.000	0.000	0.000	0.000
184	E	191	ASP	-1	-0.748	-0.866	34.467	-8.936	-8.936	0.000	0.000	0.000	0.000
185	E	192	GLY	0	-0.008	-0.005	36.274	-0.012	-0.012	0.000	0.000	0.000	0.000
186	E	193	LEU	0	-0.023	-0.003	31.103	-0.027	-0.027	0.000	0.000	0.000	0.000
187	E	194	PHE	0	0.019	0.002	29.234	-0.146	-0.146	0.000	0.000	0.000	0.000
188	E	195	ARG	1	0.917	0.951	32.587	7.940	7.940	0.000	0.000	0.000	0.000
189	E	196	ASN	0	0.012	0.020	35.075	0.146	0.146	0.000	0.000	0.000	0.000
190	E	197	ILE	0	0.032	0.027	28.479	-0.036	-0.036	0.000	0.000	0.000	0.000
191	E	198	ILE	0	0.004	0.008	29.229	-0.180	-0.180	0.000	0.000	0.000	0.000
192	E	199	THR	0	-0.020	-0.032	31.435	0.006	0.006	0.000	0.000	0.000	0.000
193	E	200	GLU	-1	-0.895	-0.936	32.307	-9.491	-9.491	0.000	0.000	0.000	0.000
194	E	201	ILE	0	-0.008	-0.002	26.180	0.000	0.000	0.000	0.000	0.000	0.000
195	E	202	GLY	0	0.041	0.009	29.832	-0.101	-0.101	0.000	0.000	0.000	0.000
196	E	203	GLN	0	-0.036	-0.031	31.394	0.076	0.076	0.000	0.000	0.000	0.000
197	E	204	LYS	1	0.818	0.901	31.068	9.619	9.619	0.000	0.000	0.000	0.000
198	E	205	GLU	-1	-0.815	-0.872	25.617	-12.009	-12.009	0.000	0.000	0.000	0.000
199	E	206	TYR	0	-0.115	-0.078	22.903	-0.184	-0.184	0.000	0.000	0.000	0.000
200	E	207	PRO	0	0.056	0.021	29.505	0.182	0.182	0.000	0.000	0.000	0.000
201	E	208	ASP	-1	-0.919	-0.938	30.834	-9.327	-9.327	0.000	0.000	0.000	0.000
202	E	209	ILE	0	-0.039	-0.024	28.475	-0.067	-0.067	0.000	0.000	0.000	0.000
203	E	210	ASP	-1	-0.886	-0.928	33.056	-8.005	-8.005	0.000	0.000	0.000	0.000
204	E	211	VAL	0	-0.016	0.001	33.202	-0.093	-0.093	0.000	0.000	0.000	0.000
205	E	212	SER	0	0.001	0.018	35.324	0.310	0.310	0.000	0.000	0.000	0.000
206	E	213	SER	0	-0.042	-0.048	36.326	-0.268	-0.268	0.000	0.000	0.000	0.000
207	E	214	ILE	0	-0.049	-0.007	38.382	0.242	0.242	0.000	0.000	0.000	0.000
208	E	215	ILE	0	-0.012	0.005	39.285	-0.190	-0.190	0.000	0.000	0.000	0.000
209	E	216	VAL	0	0.083	0.016	38.371	0.114	0.114	0.000	0.000	0.000	0.000
210	E	217	ASP	-1	-0.808	-0.882	40.379	-7.096	-7.096	0.000	0.000	0.000	0.000
211	E	218	ASN	0	0.012	-0.005	43.937	0.113	0.113	0.000	0.000	0.000	0.000
212	E	219	ALA	0	0.012	-0.002	39.467	0.059	0.059	0.000	0.000	0.000	0.000
213	E	220	SER	0	-0.004	-0.005	41.181	-0.065	-0.065	0.000	0.000	0.000	0.000
214	E	221	MET	0	-0.017	-0.009	42.063	0.089	0.089	0.000	0.000	0.000	0.000
215	E	222	GLN	0	-0.017	-0.013	42.979	0.199	0.199	0.000	0.000	0.000	0.000
216	E	223	ALA	0	0.017	0.009	39.740	0.037	0.037	0.000	0.000	0.000	0.000
217	E	224	VAL	0	-0.020	-0.018	41.632	0.011	0.011	0.000	0.000	0.000	0.000
218	E	225	ALA	0	-0.039	-0.008	43.949	0.121	0.121	0.000	0.000	0.000	0.000
219	E	226	LYS	1	0.875	0.928	44.709	6.616	6.616	0.000	0.000	0.000	0.000
220	E	227	PRO	0	0.039	0.025	39.653	-0.089	-0.089	0.000	0.000	0.000	0.000
221	E	228	HIS	0	-0.022	-0.024	39.501	-0.152	-0.152	0.000	0.000	0.000	0.000
222	E	229	GLN	0	-0.047	-0.008	40.592	0.111	0.111	0.000	0.000	0.000	0.000
223	E	230	PHE	0	-0.046	-0.030	36.589	-0.035	-0.035	0.000	0.000	0.000	0.000
224	E	231	ASP	-1	-0.731	-0.855	33.047	-9.009	-9.009	0.000	0.000	0.000	0.000
225	E	232	VAL	0	0.013	0.003	28.421	-0.209	-0.209	0.000	0.000	0.000	0.000
226	E	233	LEU	0	-0.023	0.000	31.520	0.083	0.083	0.000	0.000	0.000	0.000
227	E	234	VAL	0	0.045	0.017	28.055	-0.330	-0.330	0.000	0.000	0.000	0.000
228	E	235	THR	0	-0.048	-0.054	29.839	0.327	0.327	0.000	0.000	0.000	0.000
229	E	236	PRO	0	0.041	0.013	29.309	-0.444	-0.444	0.000	0.000	0.000	0.000
230	E	237	SER	0	0.009	0.012	28.059	0.386	0.386	0.000	0.000	0.000	0.000
231	E	238	MET	0	0.037	0.021	29.791	-0.030	-0.030	0.000	0.000	0.000	0.000
232	E	239	TYR	0	-0.084	-0.064	33.456	0.292	0.292	0.000	0.000	0.000	0.000
233	E	240	GLY	0	0.050	0.024	31.234	0.182	0.182	0.000	0.000	0.000	0.000
234	E	241	THR	0	0.029	0.010	32.288	-0.072	-0.072	0.000	0.000	0.000	0.000
235	E	242	ILE	0	0.015	0.021	33.204	0.154	0.154	0.000	0.000	0.000	0.000
236	E	243	LEU	0	0.008	-0.005	34.173	0.140	0.140	0.000	0.000	0.000	0.000
237	E	244	GLY	0	0.055	0.029	32.524	0.082	0.082	0.000	0.000	0.000	0.000
238	E	245	ASN	0	-0.039	-0.035	33.439	0.148	0.148	0.000	0.000	0.000	0.000
239	E	246	ILE	0	-0.014	-0.004	36.387	0.154	0.154	0.000	0.000	0.000	0.000
240	E	247	GLY	0	0.043	0.017	35.276	0.146	0.146	0.000	0.000	0.000	0.000
241	E	248	ALA	0	0.009	-0.004	34.541	0.056	0.056	0.000	0.000	0.000	0.000
242	E	249	ALA	0	-0.046	-0.021	35.991	0.120	0.120	0.000	0.000	0.000	0.000
243	E	250	LEU	0	-0.073	-0.028	38.852	0.170	0.170	0.000	0.000	0.000	0.000
244	E	251	ILE	0	-0.020	-0.008	33.625	0.120	0.120	0.000	0.000	0.000	0.000
245	E	252	GLY	0	0.016	0.006	38.050	0.030	0.030	0.000	0.000	0.000	0.000
246	E	253	GLY	0	0.022	0.014	37.536	0.114	0.114	0.000	0.000	0.000	0.000
247	E	254	PRO	0	-0.007	-0.020	33.649	-0.193	-0.193	0.000	0.000	0.000	0.000
248	E	255	GLY	0	-0.003	0.009	32.203	-0.257	-0.257	0.000	0.000	0.000	0.000
249	E	256	LEU	0	-0.007	0.000	32.548	-0.088	-0.088	0.000	0.000	0.000	0.000
250	E	257	VAL	0	-0.038	0.002	29.198	-0.118	-0.118	0.000	0.000	0.000	0.000
251	E	258	ALA	0	0.035	0.019	25.705	-0.252	-0.252	0.000	0.000	0.000	0.000
252	E	259	GLY	0	0.023	-0.011	24.544	0.199	0.199	0.000	0.000	0.000	0.000
253	E	260	ALA	0	-0.035	-0.011	19.415	-0.302	-0.302	0.000	0.000	0.000	0.000
254	E	261	ASN	0	-0.042	-0.017	18.958	0.690	0.690	0.000	0.000	0.000	0.000
255	E	262	PHE	0	0.012	0.001	15.477	-0.651	-0.651	0.000	0.000	0.000	0.000
256	E	263	GLY	0	0.047	0.023	14.817	0.777	0.777	0.000	0.000	0.000	0.000
257	E	264	ARG	1	0.785	0.864	8.037	28.094	28.094	0.000	0.000	0.000	0.000
258	E	265	ASP	-1	-0.836	-0.883	7.175	-34.678	-34.678	0.000	0.000	0.000	0.000
259	E	266	TYR	0	-0.009	-0.007	8.551	-1.953	-1.953	0.000	0.000	0.000	0.000
260	E	267	ALA	0	0.006	0.006	11.559	1.149	1.149	0.000	0.000	0.000	0.000
261	E	268	VAL	0	-0.012	-0.009	14.040	-0.301	-0.301	0.000	0.000	0.000	0.000
262	E	269	PHE	0	0.010	0.002	14.915	0.532	0.532	0.000	0.000	0.000	0.000
263	E	270	GLU	-1	-0.732	-0.846	19.554	-12.233	-12.233	0.000	0.000	0.000	0.000
264	E	271	PRO	0	0.018	0.007	23.177	0.050	0.050	0.000	0.000	0.000	0.000
265	E	272	GLY	0	0.037	0.028	26.436	-0.028	-0.028	0.000	0.000	0.000	0.000
266	E	273	SER	0	-0.011	-0.010	27.355	-0.047	-0.047	0.000	0.000	0.000	0.000
267	E	274	ARG	1	0.730	0.829	23.691	11.952	11.952	0.000	0.000	0.000	0.000
268	E	275	HIS	0	0.001	-0.017	29.554	0.023	0.023	0.000	0.000	0.000	0.000
269	E	276	VAL	0	-0.028	-0.011	32.638	0.199	0.199	0.000	0.000	0.000	0.000
270	E	277	GLY	0	0.032	0.033	34.983	0.160	0.160	0.000	0.000	0.000	0.000
271	E	278	LEU	0	-0.048	-0.037	34.298	0.108	0.108	0.000	0.000	0.000	0.000
272	E	279	ASP	-1	-0.871	-0.932	37.073	-7.576	-7.576	0.000	0.000	0.000	0.000
273	E	280	ILE	0	-0.029	-0.008	38.559	0.081	0.081	0.000	0.000	0.000	0.000
274	E	281	LYS	1	0.900	0.952	36.581	7.860	7.860	0.000	0.000	0.000	0.000
275	E	282	GLY	0	0.014	0.018	40.982	0.219	0.219	0.000	0.000	0.000	0.000
276	E	283	GLN	0	-0.038	-0.028	36.955	-0.166	-0.166	0.000	0.000	0.000	0.000
277	E	284	ASN	0	0.053	0.038	35.054	0.258	0.258	0.000	0.000	0.000	0.000
278	E	285	VAL	0	-0.015	-0.001	37.760	0.103	0.103	0.000	0.000	0.000	0.000
279	E	286	ALA	0	0.040	0.027	34.876	0.091	0.091	0.000	0.000	0.000	0.000
280	E	287	ASN	0	0.049	0.014	34.076	-0.272	-0.272	0.000	0.000	0.000	0.000
281	E	288	PRO	0	0.044	0.023	30.024	-0.197	-0.197	0.000	0.000	0.000	0.000
282	E	289	THR	0	-0.007	-0.020	29.259	-0.307	-0.307	0.000	0.000	0.000	0.000
283	E	290	ALA	0	0.020	0.019	28.777	-0.249	-0.249	0.000	0.000	0.000	0.000
284	E	291	MET	0	-0.003	0.027	24.777	-0.556	-0.556	0.000	0.000	0.000	0.000
285	E	292	ILE	0	0.022	0.005	24.546	-0.487	-0.487	0.000	0.000	0.000	0.000
286	E	293	LEU	0	0.016	0.013	24.726	-0.354	-0.354	0.000	0.000	0.000	0.000
287	E	294	SER	0	0.017	0.000	22.530	-0.324	-0.324	0.000	0.000	0.000	0.000
288	E	295	SER	0	0.012	0.005	20.494	-0.816	-0.816	0.000	0.000	0.000	0.000
289	E	296	THR	0	-0.057	-0.042	20.282	-0.300	-0.300	0.000	0.000	0.000	0.000
290	E	297	LEU	0	-0.022	-0.007	20.422	-0.279	-0.279	0.000	0.000	0.000	0.000
291	E	298	MET	0	-0.012	0.008	15.517	-0.758	-0.758	0.000	0.000	0.000	0.000
292	E	299	LEU	0	-0.006	-0.006	15.960	-0.717	-0.717	0.000	0.000	0.000	0.000
293	E	300	ASN	0	0.011	-0.012	17.247	-0.203	-0.203	0.000	0.000	0.000	0.000
294	E	301	HIS	0	-0.049	-0.022	11.792	0.544	0.544	0.000	0.000	0.000	0.000
295	E	302	LEU	0	-0.047	-0.026	11.273	-1.038	-1.038	0.000	0.000	0.000	0.000
296	E	303	GLY	0	-0.027	-0.014	13.416	-0.270	-0.270	0.000	0.000	0.000	0.000
297	E	304	LEU	0	-0.017	0.020	15.513	0.236	0.236	0.000	0.000	0.000	0.000
298	E	305	ASN	0	-0.033	-0.029	17.838	0.705	0.705	0.000	0.000	0.000	0.000
299	E	306	GLU	-1	-0.792	-0.890	20.345	-11.732	-11.732	0.000	0.000	0.000	0.000
300	E	307	TYR	0	0.003	-0.018	20.363	0.257	0.257	0.000	0.000	0.000	0.000
301	E	308	ALA	0	-0.019	-0.002	21.549	0.271	0.271	0.000	0.000	0.000	0.000
302	E	309	THR	0	-0.033	-0.019	23.564	0.391	0.391	0.000	0.000	0.000	0.000
303	E	310	ARG	1	0.772	0.852	26.617	9.582	9.582	0.000	0.000	0.000	0.000
304	E	311	ILE	0	0.052	0.019	24.118	0.282	0.282	0.000	0.000	0.000	0.000
305	E	312	SER	0	-0.030	-0.013	27.008	0.332	0.332	0.000	0.000	0.000	0.000
306	E	313	LYS	1	0.789	0.848	28.736	8.132	8.132	0.000	0.000	0.000	0.000
307	E	314	ALA	0	0.032	0.021	31.104	0.238	0.238	0.000	0.000	0.000	0.000
308	E	315	VAL	0	0.002	0.000	29.989	0.207	0.207	0.000	0.000	0.000	0.000
309	E	316	HIS	0	-0.011	-0.021	30.395	0.415	0.415	0.000	0.000	0.000	0.000
310	E	317	GLU	-1	-0.904	-0.916	34.568	-7.335	-7.335	0.000	0.000	0.000	0.000
311	E	318	THR	0	0.011	-0.021	35.832	0.129	0.129	0.000	0.000	0.000	0.000
312	E	319	ILE	0	-0.079	-0.026	35.683	0.136	0.136	0.000	0.000	0.000	0.000
313	E	320	ALA	0	-0.070	-0.033	38.313	0.134	0.134	0.000	0.000	0.000	0.000
314	E	321	GLU	-1	-0.798	-0.889	40.770	-6.753	-6.753	0.000	0.000	0.000	0.000
315	E	322	GLY	0	0.036	0.038	42.235	-0.073	-0.073	0.000	0.000	0.000	0.000
316	E	323	LYS	1	0.816	0.873	43.258	6.394	6.394	0.000	0.000	0.000	0.000
317	E	324	HIS	0	0.088	0.042	39.865	-0.087	-0.087	0.000	0.000	0.000	0.000
318	E	325	THR	0	0.015	0.012	39.210	-0.204	-0.204	0.000	0.000	0.000	0.000
319	E	326	THR	0	0.010	-0.014	36.645	0.172	0.172	0.000	0.000	0.000	0.000
320	E	327	ARG	1	0.876	0.921	39.638	7.042	7.042	0.000	0.000	0.000	0.000
321	E	328	ASP	-1	-0.844	-0.883	37.814	-7.594	-7.594	0.000	0.000	0.000	0.000
322	E	329	ILE	0	0.043	0.026	37.828	0.092	0.092	0.000	0.000	0.000	0.000
323	E	330	GLY	0	-0.036	-0.028	41.297	0.126	0.126	0.000	0.000	0.000	0.000
324	E	331	GLY	0	0.016	0.021	43.092	0.139	0.139	0.000	0.000	0.000	0.000
325	E	332	SER	0	-0.065	-0.053	43.958	0.050	0.050	0.000	0.000	0.000	0.000
326	E	333	SER	0	-0.046	-0.004	41.311	0.075	0.075	0.000	0.000	0.000	0.000
327	E	334	SER	0	-0.012	-0.029	39.364	-0.148	-0.148	0.000	0.000	0.000	0.000
328	E	335	THR	0	-0.034	-0.021	33.455	-0.008	-0.008	0.000	0.000	0.000	0.000
329	E	336	THR	0	0.031	0.015	35.022	-0.213	-0.213	0.000	0.000	0.000	0.000
330	E	337	ASP	-1	-0.821	-0.875	36.392	-7.061	-7.061	0.000	0.000	0.000	0.000
331	E	338	PHE	0	0.027	0.007	33.129	-0.036	-0.036	0.000	0.000	0.000	0.000
332	E	339	THR	0	-0.011	-0.015	30.939	-0.184	-0.184	0.000	0.000	0.000	0.000
333	E	340	ASN	0	-0.031	-0.026	33.348	-0.167	-0.167	0.000	0.000	0.000	0.000
334	E	341	GLU	-1	-0.808	-0.888	35.732	-7.368	-7.368	0.000	0.000	0.000	0.000
335	E	342	ILE	0	0.010	0.016	30.735	-0.061	-0.061	0.000	0.000	0.000	0.000
336	E	343	ILE	0	-0.003	-0.009	30.508	-0.086	-0.086	0.000	0.000	0.000	0.000
337	E	344	ASN	0	-0.056	-0.022	32.940	0.037	0.037	0.000	0.000	0.000	0.000
338	E	345	LYS	1	0.821	0.913	35.139	7.256	7.256	0.000	0.000	0.000	0.000
339	E	346	LEU	0	-0.013	-0.012	28.673	-0.012	-0.012	0.000	0.000	0.000	0.000
340	E	347	SER	0	-0.075	-0.035	32.216	-0.008	-0.008	0.000	0.000	0.000	0.000
341	E	348	THR	0	-0.040	-0.018	34.029	0.058	0.058	0.000	0.000	0.000	0.000
342	E	349	MET	0	-0.005	0.041	32.616	-0.089	-0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:8:ARG)