FMO DATABASE

FMODB ID: R9MV8

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5244695.62224
FMO2-HF: Nuclear repulsion	5114714.057738
FMO2-HF: Total energy	-129981.564502
FMO2-MP2: Total energy	-130365.303027

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.
31.188	32.679	1.965	-0.136	-3.32	0.006

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 : 1.013 / q_NPA : 0.997

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	0.006	-0.001	2.530	2.651	3.432	1.953	0.085	-2.819	0.007
4	E	11	PRO	0	0.025	0.009	3.644	-4.705	-4.173	0.013	-0.207	-0.338	-0.001
5	E	12	LYS	1	0.903	0.983	5.494	29.181	29.181	0.000	0.000	0.000	0.000
6	E	13	LYS	1	0.924	0.970	6.381	20.894	20.894	0.000	0.000	0.000	0.000
7	E	14	TYR	0	0.005	0.009	7.524	-1.651	-1.651	0.000	0.000	0.000	0.000
8	E	15	GLY	0	0.027	0.017	10.811	1.011	1.011	0.000	0.000	0.000	0.000
9	E	16	GLY	0	-0.023	-0.014	11.995	0.841	0.841	0.000	0.000	0.000	0.000
10	E	17	ARG	1	0.902	0.952	13.318	14.030	14.030	0.000	0.000	0.000	0.000
11	E	18	PHE	0	0.022	-0.008	9.674	-1.461	-1.461	0.000	0.000	0.000	0.000
12	E	19	THR	0	-0.010	0.017	10.307	0.655	0.655	0.000	0.000	0.000	0.000
13	E	20	VAL	0	-0.017	-0.012	10.765	-1.265	-1.265	0.000	0.000	0.000	0.000
14	E	21	THR	0	0.021	-0.002	13.158	0.368	0.368	0.000	0.000	0.000	0.000
15	E	22	LEU	0	-0.017	0.006	14.952	0.379	0.379	0.000	0.000	0.000	0.000
16	E	23	ILE	0	0.002	-0.003	17.962	0.067	0.067	0.000	0.000	0.000	0.000
17	E	24	PRO	0	0.007	0.009	21.105	0.236	0.236	0.000	0.000	0.000	0.000
18	E	25	GLY	0	0.034	0.004	24.499	0.207	0.207	0.000	0.000	0.000	0.000
19	E	26	ASP	-1	-0.834	-0.919	26.783	-9.182	-9.182	0.000	0.000	0.000	0.000
20	E	27	GLY	0	-0.016	-0.017	30.176	-0.080	-0.080	0.000	0.000	0.000	0.000
21	E	28	VAL	0	0.072	0.031	32.221	0.017	0.017	0.000	0.000	0.000	0.000
22	E	29	GLY	0	0.012	0.014	28.550	-0.064	-0.064	0.000	0.000	0.000	0.000
23	E	30	LYS	1	0.872	0.921	27.822	9.528	9.528	0.000	0.000	0.000	0.000
24	E	31	GLU	-1	-0.879	-0.942	28.904	-8.281	-8.281	0.000	0.000	0.000	0.000
25	E	32	ILE	0	-0.010	-0.014	27.589	-0.053	-0.053	0.000	0.000	0.000	0.000
26	E	33	THR	0	-0.016	-0.009	24.269	-0.371	-0.371	0.000	0.000	0.000	0.000
27	E	34	ASP	-1	-0.847	-0.936	25.513	-10.287	-10.287	0.000	0.000	0.000	0.000
28	E	35	SER	0	-0.012	0.013	27.850	-0.048	-0.048	0.000	0.000	0.000	0.000
29	E	36	VAL	0	0.017	0.009	22.454	0.003	0.003	0.000	0.000	0.000	0.000
30	E	37	ARG	1	0.887	0.937	22.738	11.289	11.289	0.000	0.000	0.000	0.000
31	E	38	THR	0	0.010	0.014	24.615	-0.045	-0.045	0.000	0.000	0.000	0.000
32	E	39	ILE	0	0.031	0.004	26.350	0.063	0.063	0.000	0.000	0.000	0.000
33	E	40	PHE	0	-0.048	-0.044	19.082	-0.134	-0.134	0.000	0.000	0.000	0.000
34	E	41	GLU	-1	-0.948	-0.969	23.892	-9.940	-9.940	0.000	0.000	0.000	0.000
35	E	42	ALA	0	-0.023	0.002	25.249	0.103	0.103	0.000	0.000	0.000	0.000
36	E	43	GLU	-1	-0.822	-0.883	24.753	-9.443	-9.443	0.000	0.000	0.000	0.000
37	E	44	ASN	0	-0.046	-0.028	24.073	-0.239	-0.239	0.000	0.000	0.000	0.000
38	E	45	ILE	0	0.001	0.008	18.538	-0.285	-0.285	0.000	0.000	0.000	0.000
39	E	46	PRO	0	-0.022	0.000	16.023	-0.095	-0.095	0.000	0.000	0.000	0.000
40	E	47	ILE	0	-0.039	-0.037	15.136	-1.005	-1.005	0.000	0.000	0.000	0.000
41	E	48	ASP	-1	-0.844	-0.904	14.937	-14.143	-14.143	0.000	0.000	0.000	0.000
42	E	49	TRP	0	0.006	-0.018	15.216	-0.926	-0.926	0.000	0.000	0.000	0.000
43	E	50	GLU	-1	-0.798	-0.873	13.150	-19.502	-19.502	0.000	0.000	0.000	0.000
44	E	51	THR	0	-0.047	-0.039	16.586	0.011	0.011	0.000	0.000	0.000	0.000
45	E	52	ILE	0	0.012	0.010	16.962	0.064	0.064	0.000	0.000	0.000	0.000
46	E	53	ASN	0	-0.057	-0.041	20.660	0.699	0.699	0.000	0.000	0.000	0.000
47	E	54	ILE	0	0.022	0.024	23.081	-0.007	-0.007	0.000	0.000	0.000	0.000
48	E	55	LYS	1	0.954	0.988	25.482	10.907	10.907	0.000	0.000	0.000	0.000
49	E	56	GLN	0	0.056	-0.009	29.089	-0.125	-0.125	0.000	0.000	0.000	0.000
50	E	57	THR	0	0.012	-0.008	27.969	0.235	0.235	0.000	0.000	0.000	0.000
51	E	58	ASP	-1	-0.908	-0.966	27.256	-10.669	-10.669	0.000	0.000	0.000	0.000
52	E	59	HIS	0	-0.051	0.024	26.836	0.227	0.227	0.000	0.000	0.000	0.000
53	E	60	LYS	1	0.957	0.957	24.449	10.958	10.958	0.000	0.000	0.000	0.000
54	E	61	GLU	-1	-0.862	-0.936	23.230	-12.721	-12.721	0.000	0.000	0.000	0.000
55	E	62	GLY	0	-0.002	0.003	22.276	-0.517	-0.517	0.000	0.000	0.000	0.000
56	E	63	VAL	0	-0.014	-0.019	20.736	-0.533	-0.533	0.000	0.000	0.000	0.000
57	E	64	TYR	0	-0.013	-0.002	15.821	-0.581	-0.581	0.000	0.000	0.000	0.000
58	E	65	GLU	-1	-0.847	-0.936	17.306	-17.555	-17.555	0.000	0.000	0.000	0.000
59	E	66	ALA	0	-0.045	-0.009	16.974	-0.776	-0.776	0.000	0.000	0.000	0.000
60	E	67	VAL	0	-0.032	-0.010	14.201	-0.929	-0.929	0.000	0.000	0.000	0.000
61	E	68	GLU	-1	-0.861	-0.941	12.030	-25.277	-25.277	0.000	0.000	0.000	0.000
62	E	69	SER	0	-0.033	0.012	12.053	-1.915	-1.915	0.000	0.000	0.000	0.000
63	E	70	LEU	0	0.036	0.010	11.313	-1.223	-1.223	0.000	0.000	0.000	0.000
64	E	71	LYS	1	0.935	0.975	8.928	23.393	23.393	0.000	0.000	0.000	0.000
65	E	72	ARG	1	0.820	0.899	7.451	17.290	17.290	0.000	0.000	0.000	0.000
66	E	73	ASN	0	-0.029	-0.048	6.559	-3.685	-3.685	0.000	0.000	0.000	0.000
67	E	74	LYS	1	0.841	0.931	4.279	42.478	42.656	-0.001	-0.014	-0.163	0.000
68	E	75	ILE	0	0.028	0.016	8.635	1.144	1.144	0.000	0.000	0.000	0.000
69	E	76	GLY	0	-0.006	-0.007	11.565	-0.093	-0.093	0.000	0.000	0.000	0.000
70	E	77	LEU	0	-0.006	0.004	15.006	0.338	0.338	0.000	0.000	0.000	0.000
71	E	78	LYS	1	0.868	0.943	18.559	12.155	12.155	0.000	0.000	0.000	0.000
72	E	79	GLY	0	0.040	-0.001	21.254	0.321	0.321	0.000	0.000	0.000	0.000
73	E	80	LEU	0	-0.044	-0.025	25.007	-0.172	-0.172	0.000	0.000	0.000	0.000
74	E	81	TRP	0	0.001	0.021	24.311	-0.136	-0.136	0.000	0.000	0.000	0.000
75	E	82	HIS	0	-0.005	-0.011	30.074	-0.040	-0.040	0.000	0.000	0.000	0.000
76	E	83	THR	0	-0.002	0.001	31.954	0.247	0.247	0.000	0.000	0.000	0.000
77	E	84	PRO	0	0.057	0.006	33.370	-0.156	-0.156	0.000	0.000	0.000	0.000
78	E	85	ALA	0	0.016	0.009	30.829	-0.093	-0.093	0.000	0.000	0.000	0.000
79	E	86	ASP	-1	-0.822	-0.926	26.721	-11.372	-11.372	0.000	0.000	0.000	0.000
80	E	87	GLN	0	0.030	-0.006	28.787	-0.179	-0.179	0.000	0.000	0.000	0.000
81	E	88	THR	0	-0.036	-0.007	31.375	-0.034	-0.034	0.000	0.000	0.000	0.000
82	E	89	GLY	0	-0.068	-0.011	27.348	-0.128	-0.128	0.000	0.000	0.000	0.000
83	E	90	HIS	0	0.008	0.006	26.777	-0.737	-0.737	0.000	0.000	0.000	0.000
84	E	91	GLY	0	0.100	0.047	27.882	-0.055	-0.055	0.000	0.000	0.000	0.000
85	E	92	SER	0	-0.010	-0.020	24.662	-0.472	-0.472	0.000	0.000	0.000	0.000
86	E	93	LEU	0	0.047	0.028	20.282	-0.568	-0.568	0.000	0.000	0.000	0.000
87	E	94	ASN	0	0.015	0.010	21.369	-1.095	-1.095	0.000	0.000	0.000	0.000
88	E	95	VAL	0	-0.020	-0.001	22.137	-0.373	-0.373	0.000	0.000	0.000	0.000
89	E	96	ALA	0	-0.007	0.006	18.925	-0.558	-0.558	0.000	0.000	0.000	0.000
90	E	97	LEU	0	0.020	0.004	17.241	-0.996	-0.996	0.000	0.000	0.000	0.000
91	E	98	ARG	1	0.805	0.899	17.313	11.836	11.836	0.000	0.000	0.000	0.000
92	E	99	LYS	1	0.845	0.914	18.486	12.679	12.679	0.000	0.000	0.000	0.000
93	E	100	GLN	0	-0.020	-0.016	14.628	-1.237	-1.237	0.000	0.000	0.000	0.000
94	E	101	LEU	0	-0.050	-0.012	11.736	-1.526	-1.526	0.000	0.000	0.000	0.000
95	E	102	ASP	-1	-0.842	-0.901	13.610	-18.607	-18.607	0.000	0.000	0.000	0.000
96	E	103	ILE	0	0.002	-0.008	15.282	-0.052	-0.052	0.000	0.000	0.000	0.000
97	E	104	TYR	0	-0.001	-0.009	16.190	1.111	1.111	0.000	0.000	0.000	0.000
98	E	105	ALA	0	0.011	0.008	19.922	0.781	0.781	0.000	0.000	0.000	0.000
99	E	106	ASN	0	-0.043	-0.015	20.883	0.057	0.057	0.000	0.000	0.000	0.000
100	E	107	VAL	0	-0.001	-0.002	21.888	0.351	0.351	0.000	0.000	0.000	0.000
101	E	108	ALA	0	0.019	0.010	24.481	-0.124	-0.124	0.000	0.000	0.000	0.000
102	E	109	LEU	0	-0.039	-0.024	24.942	0.141	0.141	0.000	0.000	0.000	0.000
103	E	110	PHE	0	-0.004	-0.011	28.735	0.067	0.067	0.000	0.000	0.000	0.000
104	E	111	LYS	1	0.997	1.002	31.874	8.815	8.815	0.000	0.000	0.000	0.000
105	E	112	SER	0	0.015	0.000	33.676	-0.032	-0.032	0.000	0.000	0.000	0.000
106	E	113	LEU	0	0.003	0.008	33.427	-0.068	-0.068	0.000	0.000	0.000	0.000
107	E	114	LYS	1	0.952	0.965	37.229	7.212	7.212	0.000	0.000	0.000	0.000
108	E	115	GLY	0	0.021	0.019	39.716	0.169	0.169	0.000	0.000	0.000	0.000
109	E	116	VAL	0	0.013	0.020	38.757	0.069	0.069	0.000	0.000	0.000	0.000
110	E	117	LYS	1	0.940	0.967	41.756	6.335	6.335	0.000	0.000	0.000	0.000
111	E	118	THR	0	0.014	0.011	40.845	-0.008	-0.008	0.000	0.000	0.000	0.000
112	E	119	ARG	1	0.926	0.960	44.300	6.386	6.386	0.000	0.000	0.000	0.000
113	E	120	ILE	0	-0.025	-0.014	43.527	0.134	0.134	0.000	0.000	0.000	0.000
114	E	121	PRO	0	0.052	0.039	42.820	-0.138	-0.138	0.000	0.000	0.000	0.000
115	E	122	ASP	-1	-0.919	-0.967	39.881	-7.064	-7.064	0.000	0.000	0.000	0.000
116	E	123	ILE	0	0.015	0.003	36.398	-0.026	-0.026	0.000	0.000	0.000	0.000
117	E	124	ASP	-1	-0.885	-0.954	32.630	-8.992	-8.992	0.000	0.000	0.000	0.000
118	E	125	LEU	0	0.013	0.037	33.431	-0.051	-0.051	0.000	0.000	0.000	0.000
119	E	126	ILE	0	-0.003	-0.002	27.154	-0.196	-0.196	0.000	0.000	0.000	0.000
120	E	127	VAL	0	-0.015	0.005	29.430	0.120	0.120	0.000	0.000	0.000	0.000
121	E	128	ILE	0	0.001	0.002	24.705	-0.345	-0.345	0.000	0.000	0.000	0.000
122	E	129	ARG	1	0.889	0.958	26.363	11.256	11.256	0.000	0.000	0.000	0.000
123	E	130	GLU	-1	-0.772	-0.881	23.584	-13.216	-13.216	0.000	0.000	0.000	0.000
124	E	131	ASN	0	-0.033	-0.012	21.391	0.965	0.965	0.000	0.000	0.000	0.000
125	E	132	THR	0	-0.068	-0.061	19.838	-0.369	-0.369	0.000	0.000	0.000	0.000
126	E	133	GLU	-1	-0.838	-0.924	23.178	-11.909	-11.909	0.000	0.000	0.000	0.000
127	E	134	GLY	0	0.026	0.018	26.405	0.174	0.174	0.000	0.000	0.000	0.000
128	E	135	GLU	-1	-0.939	-0.988	30.180	-9.374	-9.374	0.000	0.000	0.000	0.000
129	E	136	PHE	0	-0.014	-0.008	25.838	-0.011	-0.011	0.000	0.000	0.000	0.000
130	E	137	SER	0	-0.086	-0.064	25.748	-0.523	-0.523	0.000	0.000	0.000	0.000
131	E	138	GLY	0	-0.021	0.001	27.521	0.017	0.017	0.000	0.000	0.000	0.000
132	E	139	LEU	0	0.034	0.029	30.400	-0.285	-0.285	0.000	0.000	0.000	0.000
133	E	140	GLU	-1	-0.945	-0.973	33.090	-8.365	-8.365	0.000	0.000	0.000	0.000
134	E	141	HIS	0	-0.054	-0.006	36.425	-0.081	-0.081	0.000	0.000	0.000	0.000
135	E	142	GLU	-1	-0.813	-0.898	39.091	-6.906	-6.906	0.000	0.000	0.000	0.000
136	E	143	SER	0	-0.043	-0.046	41.527	0.012	0.012	0.000	0.000	0.000	0.000
137	E	144	VAL	0	-0.040	-0.014	44.045	0.123	0.123	0.000	0.000	0.000	0.000
138	E	145	PRO	0	-0.016	-0.022	47.305	-0.065	-0.065	0.000	0.000	0.000	0.000
139	E	146	GLY	0	-0.009	0.000	47.957	0.134	0.134	0.000	0.000	0.000	0.000
140	E	147	VAL	0	-0.042	-0.019	45.546	0.049	0.049	0.000	0.000	0.000	0.000
141	E	148	VAL	0	0.011	0.010	40.802	-0.106	-0.106	0.000	0.000	0.000	0.000
142	E	149	GLU	-1	-0.923	-0.946	40.460	-7.538	-7.538	0.000	0.000	0.000	0.000
143	E	150	SER	0	-0.024	-0.023	36.823	-0.155	-0.155	0.000	0.000	0.000	0.000
144	E	151	LEU	0	-0.022	-0.006	34.764	0.068	0.068	0.000	0.000	0.000	0.000
145	E	152	LYS	1	0.944	0.964	32.296	8.605	8.605	0.000	0.000	0.000	0.000
146	E	153	VAL	0	0.007	0.006	28.075	0.148	0.148	0.000	0.000	0.000	0.000
147	E	154	MET	0	0.016	0.013	29.482	-0.242	-0.242	0.000	0.000	0.000	0.000
148	E	155	THR	0	-0.081	-0.039	25.685	0.059	0.059	0.000	0.000	0.000	0.000
149	E	156	ARG	1	1.030	0.995	27.156	10.294	10.294	0.000	0.000	0.000	0.000
150	E	157	PRO	0	0.039	0.021	22.508	-0.107	-0.107	0.000	0.000	0.000	0.000
151	E	158	LYS	1	0.912	0.971	20.824	13.189	13.189	0.000	0.000	0.000	0.000
152	E	159	THR	0	-0.006	-0.010	23.632	0.005	0.005	0.000	0.000	0.000	0.000
153	E	160	GLU	-1	-0.868	-0.944	24.178	-11.995	-11.995	0.000	0.000	0.000	0.000
154	E	161	ARG	1	0.834	0.912	17.120	16.139	16.139	0.000	0.000	0.000	0.000
155	E	162	ILE	0	-0.032	-0.001	21.749	-0.102	-0.102	0.000	0.000	0.000	0.000
156	E	163	ALA	0	0.023	0.007	23.921	0.205	0.205	0.000	0.000	0.000	0.000
157	E	164	ARG	1	0.860	0.931	21.727	12.991	12.991	0.000	0.000	0.000	0.000
158	E	165	PHE	0	-0.004	0.012	18.559	-0.007	-0.007	0.000	0.000	0.000	0.000
159	E	166	ALA	0	0.007	-0.014	22.119	0.110	0.110	0.000	0.000	0.000	0.000
160	E	167	PHE	0	-0.009	-0.007	25.410	0.283	0.283	0.000	0.000	0.000	0.000
161	E	168	ASP	-1	-0.836	-0.904	20.620	-13.392	-13.392	0.000	0.000	0.000	0.000
162	E	169	PHE	0	-0.063	-0.030	21.459	-0.025	-0.025	0.000	0.000	0.000	0.000
163	E	170	ALA	0	0.016	-0.003	23.343	0.220	0.220	0.000	0.000	0.000	0.000
164	E	171	LYS	1	0.969	0.983	23.900	10.650	10.650	0.000	0.000	0.000	0.000
165	E	172	LYS	1	0.899	0.969	17.126	14.280	14.280	0.000	0.000	0.000	0.000
166	E	173	TYR	0	-0.052	-0.026	20.264	-0.064	-0.064	0.000	0.000	0.000	0.000
167	E	174	ASN	0	-0.059	-0.025	25.833	0.516	0.516	0.000	0.000	0.000	0.000
168	E	175	ARG	1	0.810	0.895	28.481	9.588	9.588	0.000	0.000	0.000	0.000
169	E	176	LYS	1	0.979	0.976	30.588	8.205	8.205	0.000	0.000	0.000	0.000
170	E	177	SER	0	0.003	0.011	33.302	0.173	0.173	0.000	0.000	0.000	0.000
171	E	178	VAL	0	0.018	0.014	29.457	-0.197	-0.197	0.000	0.000	0.000	0.000
172	E	179	THR	0	-0.053	-0.023	32.587	0.192	0.192	0.000	0.000	0.000	0.000
173	E	180	ALA	0	0.001	0.001	33.283	-0.183	-0.183	0.000	0.000	0.000	0.000
174	E	181	VAL	0	0.005	-0.005	34.081	0.331	0.331	0.000	0.000	0.000	0.000
175	E	182	HIS	0	0.014	0.004	34.949	-0.211	-0.211	0.000	0.000	0.000	0.000
176	E	183	LYS	1	0.954	0.973	37.140	7.619	7.619	0.000	0.000	0.000	0.000
177	E	184	ALA	0	0.011	-0.006	39.092	0.104	0.104	0.000	0.000	0.000	0.000
178	E	185	ASN	0	-0.016	-0.011	40.671	-0.044	-0.044	0.000	0.000	0.000	0.000
179	E	186	ILE	0	0.015	0.007	43.221	0.149	0.149	0.000	0.000	0.000	0.000
180	E	187	MET	0	0.021	0.017	38.212	0.117	0.117	0.000	0.000	0.000	0.000
181	E	188	LYS	1	0.954	0.963	39.589	6.598	6.598	0.000	0.000	0.000	0.000
182	E	189	LEU	0	0.026	0.018	38.002	-0.084	-0.084	0.000	0.000	0.000	0.000
183	E	190	GLY	0	0.021	0.014	35.043	-0.185	-0.185	0.000	0.000	0.000	0.000
184	E	191	ASP	-1	-0.733	-0.878	34.488	-8.973	-8.973	0.000	0.000	0.000	0.000
185	E	192	GLY	0	-0.010	-0.006	36.366	0.007	0.007	0.000	0.000	0.000	0.000
186	E	193	LEU	0	-0.056	-0.023	30.990	-0.051	-0.051	0.000	0.000	0.000	0.000
187	E	194	PHE	0	0.043	0.016	29.061	-0.154	-0.154	0.000	0.000	0.000	0.000
188	E	195	ARG	1	0.926	0.966	32.586	7.834	7.834	0.000	0.000	0.000	0.000
189	E	196	ASN	0	-0.016	-0.010	34.995	0.142	0.142	0.000	0.000	0.000	0.000
190	E	197	ILE	0	0.052	0.026	28.404	-0.017	-0.017	0.000	0.000	0.000	0.000
191	E	198	ILE	0	-0.020	-0.002	29.085	-0.168	-0.168	0.000	0.000	0.000	0.000
192	E	199	THR	0	-0.025	-0.025	31.254	0.033	0.033	0.000	0.000	0.000	0.000
193	E	200	GLU	-1	-0.951	-0.975	32.299	-9.226	-9.226	0.000	0.000	0.000	0.000
194	E	201	ILE	0	-0.035	-0.025	26.110	-0.047	-0.047	0.000	0.000	0.000	0.000
195	E	202	GLY	0	0.032	0.009	29.562	-0.161	-0.161	0.000	0.000	0.000	0.000
196	E	203	GLN	0	-0.020	-0.017	31.682	-0.007	-0.007	0.000	0.000	0.000	0.000
197	E	204	LYS	1	0.902	0.954	30.921	9.501	9.501	0.000	0.000	0.000	0.000
198	E	205	GLU	-1	-0.840	-0.915	25.182	-12.084	-12.084	0.000	0.000	0.000	0.000
199	E	206	TYR	0	-0.134	-0.080	22.927	-0.191	-0.191	0.000	0.000	0.000	0.000
200	E	207	PRO	0	0.056	0.030	29.683	0.186	0.186	0.000	0.000	0.000	0.000
201	E	208	ASP	-1	-0.968	-0.981	31.068	-9.051	-9.051	0.000	0.000	0.000	0.000
202	E	209	ILE	0	-0.078	-0.038	28.325	0.014	0.014	0.000	0.000	0.000	0.000
203	E	210	ASP	-1	-0.882	-0.916	32.709	-7.985	-7.985	0.000	0.000	0.000	0.000
204	E	211	VAL	0	-0.008	0.005	33.220	-0.159	-0.159	0.000	0.000	0.000	0.000
205	E	212	SER	0	0.013	0.002	35.410	0.272	0.272	0.000	0.000	0.000	0.000
206	E	213	SER	0	-0.053	-0.035	36.632	-0.217	-0.217	0.000	0.000	0.000	0.000
207	E	214	ILE	0	-0.032	0.000	38.399	0.241	0.241	0.000	0.000	0.000	0.000
208	E	215	ILE	0	-0.007	0.002	39.426	-0.191	-0.191	0.000	0.000	0.000	0.000
209	E	216	VAL	0	0.071	0.009	38.471	0.100	0.100	0.000	0.000	0.000	0.000
210	E	217	ASP	-1	-0.892	-0.942	40.464	-7.022	-7.022	0.000	0.000	0.000	0.000
211	E	218	ASN	0	0.029	-0.002	43.890	0.196	0.196	0.000	0.000	0.000	0.000
212	E	219	ALA	0	0.007	-0.002	39.410	0.062	0.062	0.000	0.000	0.000	0.000
213	E	220	SER	0	-0.001	0.004	41.279	-0.057	-0.057	0.000	0.000	0.000	0.000
214	E	221	MET	0	-0.029	-0.008	42.172	0.078	0.078	0.000	0.000	0.000	0.000
215	E	222	GLN	0	-0.048	-0.042	42.750	0.168	0.168	0.000	0.000	0.000	0.000
216	E	223	ALA	0	0.018	0.021	39.741	0.012	0.012	0.000	0.000	0.000	0.000
217	E	224	VAL	0	-0.011	-0.008	41.597	-0.009	-0.009	0.000	0.000	0.000	0.000
218	E	225	ALA	0	-0.063	-0.021	44.026	0.119	0.119	0.000	0.000	0.000	0.000
219	E	226	LYS	1	0.895	0.941	44.895	6.421	6.421	0.000	0.000	0.000	0.000
220	E	227	PRO	0	0.073	0.031	40.094	-0.080	-0.080	0.000	0.000	0.000	0.000
221	E	228	HIS	0	-0.034	-0.019	39.660	-0.108	-0.108	0.000	0.000	0.000	0.000
222	E	229	GLN	0	-0.038	-0.001	40.293	0.025	0.025	0.000	0.000	0.000	0.000
223	E	230	PHE	0	-0.050	-0.026	36.614	-0.070	-0.070	0.000	0.000	0.000	0.000
224	E	231	ASP	-1	-0.744	-0.855	32.927	-8.899	-8.899	0.000	0.000	0.000	0.000
225	E	232	VAL	0	0.004	0.003	28.530	-0.187	-0.187	0.000	0.000	0.000	0.000
226	E	233	LEU	0	-0.037	-0.012	31.575	0.152	0.152	0.000	0.000	0.000	0.000
227	E	234	VAL	0	0.048	0.028	27.952	-0.337	-0.337	0.000	0.000	0.000	0.000
228	E	235	THR	0	-0.027	-0.025	30.067	0.355	0.355	0.000	0.000	0.000	0.000
229	E	236	PRO	0	0.016	0.007	29.605	-0.401	-0.401	0.000	0.000	0.000	0.000
230	E	237	SER	0	0.065	0.028	28.257	0.119	0.119	0.000	0.000	0.000	0.000
231	E	238	MET	0	0.003	0.000	29.910	0.002	0.002	0.000	0.000	0.000	0.000
232	E	239	TYR	0	-0.065	-0.034	33.606	0.297	0.297	0.000	0.000	0.000	0.000
233	E	240	GLY	0	0.037	0.026	31.330	0.132	0.132	0.000	0.000	0.000	0.000
234	E	241	THR	0	0.047	0.015	32.384	-0.032	-0.032	0.000	0.000	0.000	0.000
235	E	242	ILE	0	0.004	0.002	33.383	0.134	0.134	0.000	0.000	0.000	0.000
236	E	243	LEU	0	0.008	-0.002	34.372	0.144	0.144	0.000	0.000	0.000	0.000
237	E	244	GLY	0	0.026	0.017	32.757	0.077	0.077	0.000	0.000	0.000	0.000
238	E	245	ASN	0	-0.010	-0.023	33.604	0.086	0.086	0.000	0.000	0.000	0.000
239	E	246	ILE	0	-0.022	0.008	36.356	0.170	0.170	0.000	0.000	0.000	0.000
240	E	247	GLY	0	0.027	0.015	35.179	0.143	0.143	0.000	0.000	0.000	0.000
241	E	248	ALA	0	0.019	0.001	34.562	0.076	0.076	0.000	0.000	0.000	0.000
242	E	249	ALA	0	-0.037	-0.014	35.976	0.124	0.124	0.000	0.000	0.000	0.000
243	E	250	LEU	0	-0.068	-0.036	38.757	0.166	0.166	0.000	0.000	0.000	0.000
244	E	251	ILE	0	-0.014	0.008	33.920	0.112	0.112	0.000	0.000	0.000	0.000
245	E	252	GLY	0	-0.002	-0.004	38.242	0.000	0.000	0.000	0.000	0.000	0.000
246	E	253	GLY	0	-0.010	0.000	37.638	0.059	0.059	0.000	0.000	0.000	0.000
247	E	254	PRO	0	-0.002	-0.016	33.795	-0.166	-0.166	0.000	0.000	0.000	0.000
248	E	255	GLY	0	0.003	0.004	32.337	-0.264	-0.264	0.000	0.000	0.000	0.000
249	E	256	LEU	0	-0.020	-0.008	32.721	-0.121	-0.121	0.000	0.000	0.000	0.000
250	E	257	VAL	0	-0.013	0.018	29.093	-0.074	-0.074	0.000	0.000	0.000	0.000
251	E	258	ALA	0	0.018	0.014	25.375	-0.217	-0.217	0.000	0.000	0.000	0.000
252	E	259	GLY	0	0.043	-0.005	24.457	0.210	0.210	0.000	0.000	0.000	0.000
253	E	260	ALA	0	-0.039	-0.011	19.293	-0.311	-0.311	0.000	0.000	0.000	0.000
254	E	261	ASN	0	-0.033	-0.002	19.110	0.582	0.582	0.000	0.000	0.000	0.000
255	E	262	PHE	0	0.026	0.007	15.284	-0.743	-0.743	0.000	0.000	0.000	0.000
256	E	263	GLY	0	0.049	0.019	14.843	0.712	0.712	0.000	0.000	0.000	0.000
257	E	264	ARG	1	0.884	0.952	9.577	25.598	25.598	0.000	0.000	0.000	0.000
258	E	265	ASP	-1	-0.911	-0.954	8.092	-33.163	-33.163	0.000	0.000	0.000	0.000
259	E	266	TYR	0	-0.033	-0.007	8.443	-2.007	-2.007	0.000	0.000	0.000	0.000
260	E	267	ALA	0	0.004	0.006	11.478	1.127	1.127	0.000	0.000	0.000	0.000
261	E	268	VAL	0	-0.019	-0.012	13.908	-0.371	-0.371	0.000	0.000	0.000	0.000
262	E	269	PHE	0	-0.001	-0.014	14.896	0.518	0.518	0.000	0.000	0.000	0.000
263	E	270	GLU	-1	-0.803	-0.911	19.317	-12.182	-12.182	0.000	0.000	0.000	0.000
264	E	271	PRO	0	0.024	0.023	22.853	0.067	0.067	0.000	0.000	0.000	0.000
265	E	272	GLY	0	0.015	0.007	26.491	-0.086	-0.086	0.000	0.000	0.000	0.000
266	E	273	SER	0	0.003	-0.008	27.472	0.094	0.094	0.000	0.000	0.000	0.000
267	E	274	ARG	1	0.814	0.901	24.476	11.557	11.557	0.000	0.000	0.000	0.000
268	E	275	HIS	0	0.008	-0.016	29.816	-0.020	-0.020	0.000	0.000	0.000	0.000
269	E	276	VAL	0	0.034	0.020	32.719	0.208	0.208	0.000	0.000	0.000	0.000
270	E	277	GLY	0	0.021	0.024	35.084	0.109	0.109	0.000	0.000	0.000	0.000
271	E	278	LEU	0	-0.107	-0.049	34.584	0.172	0.172	0.000	0.000	0.000	0.000
272	E	279	ASP	-1	-0.838	-0.912	36.793	-7.514	-7.514	0.000	0.000	0.000	0.000
273	E	280	ILE	0	-0.044	-0.051	38.696	-0.018	-0.018	0.000	0.000	0.000	0.000
274	E	281	LYS	1	0.973	0.988	37.627	7.715	7.715	0.000	0.000	0.000	0.000
275	E	282	GLY	0	-0.004	-0.012	40.150	0.230	0.230	0.000	0.000	0.000	0.000
276	E	283	GLN	0	-0.018	-0.015	38.428	-0.310	-0.310	0.000	0.000	0.000	0.000
277	E	284	ASN	0	0.031	0.021	36.035	0.276	0.276	0.000	0.000	0.000	0.000
278	E	285	VAL	0	0.019	0.004	38.098	0.126	0.126	0.000	0.000	0.000	0.000
279	E	286	ALA	0	-0.002	0.013	34.520	0.053	0.053	0.000	0.000	0.000	0.000
280	E	287	ASN	0	0.060	0.025	34.640	-0.180	-0.180	0.000	0.000	0.000	0.000
281	E	288	PRO	0	0.033	0.010	30.559	-0.201	-0.201	0.000	0.000	0.000	0.000
282	E	289	THR	0	0.004	-0.003	29.400	-0.320	-0.320	0.000	0.000	0.000	0.000
283	E	290	ALA	0	0.007	0.025	28.821	-0.261	-0.261	0.000	0.000	0.000	0.000
284	E	291	MET	0	0.034	0.032	24.484	-0.522	-0.522	0.000	0.000	0.000	0.000
285	E	292	ILE	0	0.020	0.011	24.622	-0.480	-0.480	0.000	0.000	0.000	0.000
286	E	293	LEU	0	0.017	0.003	24.865	-0.347	-0.347	0.000	0.000	0.000	0.000
287	E	294	SER	0	-0.009	-0.011	22.517	-0.340	-0.340	0.000	0.000	0.000	0.000
288	E	295	SER	0	0.002	0.000	20.926	-0.752	-0.752	0.000	0.000	0.000	0.000
289	E	296	THR	0	-0.060	-0.029	20.372	-0.381	-0.381	0.000	0.000	0.000	0.000
290	E	297	LEU	0	-0.020	-0.004	20.477	-0.285	-0.285	0.000	0.000	0.000	0.000
291	E	298	MET	0	-0.001	0.003	15.608	-0.702	-0.702	0.000	0.000	0.000	0.000
292	E	299	LEU	0	-0.017	-0.003	16.094	-0.656	-0.656	0.000	0.000	0.000	0.000
293	E	300	ASN	0	0.009	-0.026	17.051	-0.257	-0.257	0.000	0.000	0.000	0.000
294	E	301	HIS	0	-0.052	-0.016	11.767	0.510	0.510	0.000	0.000	0.000	0.000
295	E	302	LEU	0	-0.057	-0.034	11.337	-0.951	-0.951	0.000	0.000	0.000	0.000
296	E	303	GLY	0	-0.047	-0.022	12.988	-0.500	-0.500	0.000	0.000	0.000	0.000
297	E	304	LEU	0	-0.010	0.017	15.141	0.368	0.368	0.000	0.000	0.000	0.000
298	E	305	ASN	0	-0.006	-0.019	17.596	0.574	0.574	0.000	0.000	0.000	0.000
299	E	306	GLU	-1	-0.816	-0.898	20.086	-11.738	-11.738	0.000	0.000	0.000	0.000
300	E	307	TYR	0	0.002	-0.015	20.139	0.210	0.210	0.000	0.000	0.000	0.000
301	E	308	ALA	0	-0.011	0.017	21.460	0.229	0.229	0.000	0.000	0.000	0.000
302	E	309	THR	0	-0.034	-0.024	23.455	0.332	0.332	0.000	0.000	0.000	0.000
303	E	310	ARG	1	0.804	0.884	26.443	9.614	9.614	0.000	0.000	0.000	0.000
304	E	311	ILE	0	0.049	0.028	23.855	0.261	0.261	0.000	0.000	0.000	0.000
305	E	312	SER	0	-0.005	-0.007	27.008	0.320	0.320	0.000	0.000	0.000	0.000
306	E	313	LYS	1	0.935	0.968	28.706	8.261	8.261	0.000	0.000	0.000	0.000
307	E	314	ALA	0	0.077	0.041	31.113	0.245	0.245	0.000	0.000	0.000	0.000
308	E	315	VAL	0	0.006	0.012	29.819	0.222	0.222	0.000	0.000	0.000	0.000
309	E	316	HIS	0	-0.024	-0.020	30.424	0.382	0.382	0.000	0.000	0.000	0.000
310	E	317	GLU	-1	-0.982	-0.987	34.591	-7.335	-7.335	0.000	0.000	0.000	0.000
311	E	318	THR	0	0.023	-0.009	35.604	0.207	0.207	0.000	0.000	0.000	0.000
312	E	319	ILE	0	-0.055	-0.011	35.283	0.137	0.137	0.000	0.000	0.000	0.000
313	E	320	ALA	0	-0.084	-0.042	38.359	0.171	0.171	0.000	0.000	0.000	0.000
314	E	321	GLU	-1	-0.862	-0.923	40.503	-6.726	-6.726	0.000	0.000	0.000	0.000
315	E	322	GLY	0	0.018	0.021	42.252	-0.046	-0.046	0.000	0.000	0.000	0.000
316	E	323	LYS	1	0.837	0.896	43.558	6.266	6.266	0.000	0.000	0.000	0.000
317	E	324	HIS	0	0.078	0.031	40.027	-0.113	-0.113	0.000	0.000	0.000	0.000
318	E	325	THR	0	0.021	0.044	39.433	-0.232	-0.232	0.000	0.000	0.000	0.000
319	E	326	THR	0	0.048	0.026	37.237	0.150	0.150	0.000	0.000	0.000	0.000
320	E	327	ARG	1	0.908	0.956	39.837	7.006	7.006	0.000	0.000	0.000	0.000
321	E	328	ASP	-1	-0.884	-0.945	37.942	-7.573	-7.573	0.000	0.000	0.000	0.000
322	E	329	ILE	0	-0.004	0.002	37.827	0.029	0.029	0.000	0.000	0.000	0.000
323	E	330	GLY	0	-0.090	-0.046	41.496	0.091	0.091	0.000	0.000	0.000	0.000
324	E	331	GLY	0	0.023	0.020	43.185	0.144	0.144	0.000	0.000	0.000	0.000
325	E	332	SER	0	-0.053	-0.050	44.244	0.025	0.025	0.000	0.000	0.000	0.000
326	E	333	SER	0	-0.030	0.001	40.901	0.063	0.063	0.000	0.000	0.000	0.000
327	E	334	SER	0	0.016	0.024	39.710	-0.139	-0.139	0.000	0.000	0.000	0.000
328	E	335	THR	0	-0.027	-0.010	33.715	-0.040	-0.040	0.000	0.000	0.000	0.000
329	E	336	THR	0	0.045	0.013	35.204	-0.243	-0.243	0.000	0.000	0.000	0.000
330	E	337	ASP	-1	-0.886	-0.939	36.247	-7.067	-7.067	0.000	0.000	0.000	0.000
331	E	338	PHE	0	-0.010	-0.005	33.277	-0.055	-0.055	0.000	0.000	0.000	0.000
332	E	339	THR	0	-0.017	-0.019	31.106	-0.193	-0.193	0.000	0.000	0.000	0.000
333	E	340	ASN	0	0.002	-0.014	33.496	-0.263	-0.263	0.000	0.000	0.000	0.000
334	E	341	GLU	-1	-0.876	-0.943	35.693	-7.222	-7.222	0.000	0.000	0.000	0.000
335	E	342	ILE	0	-0.015	-0.001	30.871	-0.046	-0.046	0.000	0.000	0.000	0.000
336	E	343	ILE	0	-0.008	-0.018	30.627	-0.081	-0.081	0.000	0.000	0.000	0.000
337	E	344	ASN	0	-0.061	-0.019	32.796	-0.009	-0.009	0.000	0.000	0.000	0.000
338	E	345	LYS	1	0.889	0.953	34.986	7.331	7.331	0.000	0.000	0.000	0.000
339	E	346	LEU	0	-0.028	-0.012	28.986	-0.038	-0.038	0.000	0.000	0.000	0.000
340	E	347	SER	0	-0.038	-0.012	32.594	-0.004	-0.004	0.000	0.000	0.000	0.000
341	E	348	THR	0	-0.024	-0.006	34.120	0.047	0.047	0.000	0.000	0.000	0.000
342	E	349	MET	0	-0.106	-0.033	32.336	-0.010	-0.010	0.000	0.000	0.000	0.000

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