FMO DATABASE

FMODB ID: VQG71

Calculation Name: 3BB7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BB7

Chain ID: A

ChEMBL ID:

UniProt ID: A9J7N5

Base Structure: X-ray

Registration Date: 2023-09-23

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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4608150.817489
FMO2-HF: Nuclear repulsion	4487028.258773
FMO2-HF: Total energy	-121122.558716
FMO2-MP2: Total energy	-121476.112836

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:39:ALA)

Summations of interaction energy for fragment #1(A:39:ALA)

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.
-5.422	-2.761	-0.015	-1.217	-1.428	0.004

Interaction energy analysis for fragmet #1(A:39:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.008

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	41	GLN	0	0.018	0.026	3.317	0.207	2.385	-0.015	-0.974	-1.189	0.005
4	A	42	LEU	0	0.056	0.028	6.159	0.075	0.075	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.810	0.892	7.342	1.530	1.530	0.000	0.000	0.000	0.000
6	A	44	GLU	-1	-0.889	-0.940	12.673	-0.373	-0.373	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.060	-0.025	15.901	0.011	0.011	0.000	0.000	0.000	0.000
8	A	46	LYS	1	0.868	0.927	18.568	0.336	0.336	0.000	0.000	0.000	0.000
9	A	47	GLN	0	0.022	0.025	20.854	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	48	THR	0	-0.039	-0.011	22.894	0.019	0.019	0.000	0.000	0.000	0.000
11	A	49	HIS	0	0.004	-0.015	24.937	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.049	-0.024	26.304	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	51	TYR	0	0.019	0.006	22.433	0.000	0.000	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.001	0.004	17.936	0.013	0.013	0.000	0.000	0.000	0.000
15	A	53	VAL	0	-0.024	-0.003	17.992	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	54	PHE	0	0.043	0.002	13.161	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	55	GLY	0	0.006	-0.003	13.170	0.003	0.003	0.000	0.000	0.000	0.000
18	A	56	TYR	0	-0.008	-0.007	8.425	-0.076	-0.076	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.016	-0.012	4.757	0.145	0.185	-0.001	-0.014	-0.024	0.000
20	A	58	ASP	-1	-0.948	-0.967	3.851	-5.988	-5.545	0.001	-0.229	-0.215	-0.001
21	A	59	GLY	0	-0.027	-0.004	6.448	0.499	0.499	0.000	0.000	0.000	0.000
22	A	60	GLY	0	0.026	0.014	10.138	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	61	PHE	0	-0.077	-0.051	12.543	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.028	0.018	13.934	0.058	0.058	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.039	-0.015	15.532	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	64	ILE	0	-0.002	-0.001	14.946	0.014	0.014	0.000	0.000	0.000	0.000
27	A	65	SER	0	-0.003	-0.018	18.682	0.013	0.013	0.000	0.000	0.000	0.000
28	A	66	ALA	0	0.002	-0.024	20.092	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.846	-0.936	22.007	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.914	-0.942	24.688	-0.104	-0.104	0.000	0.000	0.000	0.000
31	A	69	LEU	0	-0.102	-0.033	26.272	0.008	0.008	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.017	0.001	25.150	0.004	0.004	0.000	0.000	0.000	0.000
33	A	71	PRO	0	-0.025	0.003	22.105	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	72	GLU	-1	-0.892	-0.931	16.077	-0.322	-0.322	0.000	0.000	0.000	0.000
35	A	73	LEU	0	-0.027	-0.010	14.892	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	74	LEU	0	-0.027	-0.021	18.315	0.037	0.037	0.000	0.000	0.000	0.000
37	A	75	GLY	0	0.023	-0.005	19.190	0.034	0.034	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.057	-0.017	13.896	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.023	0.002	15.780	0.052	0.052	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.901	-0.952	13.576	-0.476	-0.476	0.000	0.000	0.000	0.000
41	A	79	SER	0	-0.014	0.002	14.184	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	80	ASN	0	0.007	-0.012	13.441	-0.097	-0.097	0.000	0.000	0.000	0.000
43	A	81	PHE	0	-0.008	0.006	15.770	0.070	0.070	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.028	-0.014	18.272	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.893	-0.945	21.412	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	84	THR	0	-0.021	-0.031	24.673	0.018	0.018	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.910	-0.970	27.023	-0.174	-0.174	0.000	0.000	0.000	0.000
48	A	86	ASN	0	-0.062	-0.026	26.322	0.026	0.026	0.000	0.000	0.000	0.000
49	A	87	PRO	0	0.075	0.029	29.672	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	88	SER	0	0.017	-0.002	30.789	0.006	0.006	0.000	0.000	0.000	0.000
51	A	89	PHE	0	0.028	0.029	22.692	0.001	0.001	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.900	0.949	28.062	0.202	0.202	0.000	0.000	0.000	0.000
53	A	91	TRP	0	-0.022	-0.010	30.087	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	92	TRP	0	0.019	0.002	22.720	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	93	LEU	0	-0.017	-0.010	24.167	0.000	0.000	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.912	0.966	27.982	0.146	0.146	0.000	0.000	0.000	0.000
57	A	95	ALA	0	0.022	0.018	31.013	0.007	0.007	0.000	0.000	0.000	0.000
58	A	96	ILE	0	0.012	0.002	25.361	0.007	0.007	0.000	0.000	0.000	0.000
59	A	97	ASP	-1	-0.887	-0.929	28.724	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	98	GLU	-1	-0.764	-0.885	29.959	-0.102	-0.102	0.000	0.000	0.000	0.000
61	A	99	VAL	0	-0.025	-0.015	29.691	0.008	0.008	0.000	0.000	0.000	0.000
62	A	100	ILE	0	0.035	0.022	25.682	0.007	0.007	0.000	0.000	0.000	0.000
63	A	101	THR	0	-0.021	-0.013	30.058	0.012	0.012	0.000	0.000	0.000	0.000
64	A	102	ASN	0	-0.054	-0.025	32.761	0.013	0.013	0.000	0.000	0.000	0.000
65	A	103	ALA	0	-0.009	-0.009	31.396	0.008	0.008	0.000	0.000	0.000	0.000
66	A	104	VAL	0	0.050	0.025	30.184	0.009	0.009	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.883	0.950	33.058	0.091	0.091	0.000	0.000	0.000	0.000
68	A	106	SER	0	-0.057	-0.039	36.568	0.008	0.008	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.041	-0.004	34.660	0.002	0.002	0.000	0.000	0.000	0.000
70	A	108	LYS	1	0.857	0.924	33.801	0.078	0.078	0.000	0.000	0.000	0.000
71	A	109	PRO	0	0.007	0.002	30.078	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.002	0.004	27.687	0.006	0.006	0.000	0.000	0.000	0.000
73	A	111	ASN	0	-0.089	-0.045	29.160	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	112	VAL	0	0.005	-0.006	24.563	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	113	ILE	0	-0.036	-0.015	27.598	0.012	0.012	0.000	0.000	0.000	0.000
76	A	114	LYS	1	0.922	0.958	22.085	0.072	0.072	0.000	0.000	0.000	0.000
77	A	115	PRO	0	-0.005	0.022	26.018	0.007	0.007	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.826	-0.916	28.559	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	117	PRO	0	0.000	-0.006	28.228	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	SER	0	-0.098	-0.051	30.584	0.005	0.005	0.000	0.000	0.000	0.000
81	A	119	LYS	1	0.853	0.935	33.727	0.040	0.040	0.000	0.000	0.000	0.000
82	A	120	TYR	0	-0.111	-0.094	31.424	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	121	ALA	0	0.024	0.018	29.399	0.006	0.006	0.000	0.000	0.000	0.000
84	A	122	ALA	0	-0.008	-0.014	25.816	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	123	GLU	-1	-0.971	-0.992	21.535	-0.072	-0.072	0.000	0.000	0.000	0.000
86	A	124	VAL	0	-0.036	-0.009	25.486	0.012	0.012	0.000	0.000	0.000	0.000
87	A	125	SER	0	0.016	0.013	22.549	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.037	-0.039	22.647	0.006	0.006	0.000	0.000	0.000	0.000
89	A	127	LEU	0	-0.018	0.003	24.693	0.007	0.007	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.083	-0.038	27.851	0.010	0.010	0.000	0.000	0.000	0.000
91	A	129	THR	0	-0.019	-0.018	26.587	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	130	THR	0	-0.071	-0.031	27.455	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	131	THR	0	-0.006	-0.002	24.773	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	132	TRP	0	-0.040	-0.027	28.108	0.001	0.001	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.064	0.033	30.792	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	134	GLN	0	0.033	0.021	32.890	0.014	0.014	0.000	0.000	0.000	0.000
97	A	135	GLN	0	0.016	-0.004	34.822	0.015	0.015	0.000	0.000	0.000	0.000
98	A	136	MET	0	-0.061	0.003	37.186	0.005	0.005	0.000	0.000	0.000	0.000
99	A	137	PRO	0	0.033	0.009	35.563	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	138	TYR	0	0.080	0.032	32.409	0.005	0.005	0.000	0.000	0.000	0.000
101	A	139	ASN	0	0.037	0.000	38.553	0.004	0.004	0.000	0.000	0.000	0.000
102	A	140	LYS	1	0.859	0.932	41.393	0.075	0.075	0.000	0.000	0.000	0.000
103	A	141	LEU	0	-0.035	-0.020	43.379	0.003	0.003	0.000	0.000	0.000	0.000
104	A	142	LEU	0	0.014	0.041	43.022	0.003	0.003	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.040	0.019	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	144	LYS	1	0.886	0.968	44.663	0.079	0.079	0.000	0.000	0.000	0.000
107	A	145	THR	0	0.060	0.014	46.998	0.003	0.003	0.000	0.000	0.000	0.000
108	A	146	LYS	1	0.951	0.945	48.046	0.060	0.060	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.985	1.003	45.964	0.076	0.076	0.000	0.000	0.000	0.000
110	A	148	GLY	0	0.027	0.017	43.466	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	149	ARG	1	0.839	0.915	42.913	0.081	0.081	0.000	0.000	0.000	0.000
112	A	150	LEU	0	0.029	0.036	42.940	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	151	ILE	0	0.007	0.010	37.892	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	THR	0	0.011	-0.005	37.939	0.003	0.003	0.000	0.000	0.000	0.000
115	A	153	GLY	0	0.099	0.052	39.256	0.005	0.005	0.000	0.000	0.000	0.000
116	A	154	ALA	0	-0.010	-0.004	35.312	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	VAL	0	0.058	0.029	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	156	ALA	0	0.014	0.019	38.923	0.002	0.002	0.000	0.000	0.000	0.000
119	A	157	THR	0	0.007	-0.012	33.561	0.004	0.004	0.000	0.000	0.000	0.000
120	A	158	ALA	0	-0.013	0.003	34.189	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.028	-0.007	35.207	0.003	0.003	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.017	-0.004	37.371	0.004	0.004	0.000	0.000	0.000	0.000
123	A	161	GLN	0	0.012	0.004	30.541	0.000	0.000	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.027	0.021	34.331	0.002	0.002	0.000	0.000	0.000	0.000
125	A	163	LEU	0	-0.007	-0.013	35.829	0.005	0.005	0.000	0.000	0.000	0.000
126	A	164	ASN	0	0.029	-0.003	33.852	0.010	0.010	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.058	-0.020	31.355	0.003	0.003	0.000	0.000	0.000	0.000
128	A	166	PHE	0	-0.007	-0.015	34.895	0.005	0.005	0.000	0.000	0.000	0.000
129	A	167	LYS	1	0.859	0.951	34.981	0.075	0.075	0.000	0.000	0.000	0.000
130	A	168	TYR	0	-0.004	0.027	40.033	0.006	0.006	0.000	0.000	0.000	0.000
131	A	169	PRO	0	0.035	0.021	42.476	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	VAL	0	0.021	-0.015	45.336	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.884	0.935	47.458	0.037	0.037	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.060	0.042	49.761	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ILE	0	-0.057	-0.028	50.395	0.003	0.003	0.000	0.000	0.000	0.000
136	A	174	GLY	0	0.036	0.015	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	175	SER	0	-0.043	-0.025	54.401	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	176	HIS	0	-0.030	-0.022	51.915	0.003	0.003	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.011	-0.004	53.726	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	178	VAL	0	0.047	0.059	49.702	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	HIS	0	0.023	0.001	53.163	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	TYR	0	-0.065	-0.005	48.906	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	181	PRO	0	0.007	-0.026	51.815	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ALA	0	0.079	0.024	50.568	0.002	0.002	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.084	-0.033	52.637	0.002	0.002	0.000	0.000	0.000	0.000
146	A	184	ASP	-1	-0.849	-0.922	55.524	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.008	0.004	57.584	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	SER	0	-0.096	-0.046	59.581	0.002	0.002	0.000	0.000	0.000	0.000
149	A	187	GLY	0	0.030	0.032	56.826	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	VAL	0	-0.070	-0.049	53.651	0.001	0.001	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.009	0.011	54.429	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	190	ILE	0	-0.042	-0.023	48.845	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	191	SER	0	0.003	-0.018	52.252	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ALA	0	-0.013	-0.002	49.760	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	193	ASP	-1	-0.820	-0.908	51.672	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	194	PHE	0	0.029	0.016	47.922	0.000	0.000	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.021	0.004	51.632	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ASN	0	-0.129	-0.079	54.381	0.003	0.003	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.016	-0.009	48.136	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.053	-0.032	47.985	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	TYR	0	-0.034	-0.042	43.647	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	ASP	-1	-0.825	-0.908	43.483	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	201	TRP	0	0.010	-0.018	39.387	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	202	ALA	0	-0.033	-0.008	38.883	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	203	ASN	0	-0.057	-0.030	38.969	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	204	MET	0	-0.071	-0.017	36.559	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	205	LYS	1	0.932	0.984	31.393	0.102	0.102	0.000	0.000	0.000	0.000
168	A	206	ASP	-1	-0.777	-0.891	28.490	-0.115	-0.115	0.000	0.000	0.000	0.000
169	A	207	ASN	0	0.017	0.026	26.067	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	208	TYR	0	-0.020	-0.036	29.607	0.009	0.009	0.000	0.000	0.000	0.000
171	A	209	SER	0	-0.018	-0.028	27.753	0.002	0.002	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.021	0.013	30.026	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	211	ASN	0	-0.063	-0.033	30.820	0.005	0.005	0.000	0.000	0.000	0.000
174	A	212	TYR	0	0.019	-0.004	33.374	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	THR	0	-0.007	0.011	36.182	0.003	0.003	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.910	-0.974	39.883	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	215	ALA	0	0.023	0.006	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.802	-0.899	37.080	-0.081	-0.081	0.000	0.000	0.000	0.000
179	A	217	ALA	0	-0.049	-0.014	39.188	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.008	-0.022	40.121	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	219	ALA	0	0.008	0.038	40.484	0.001	0.001	0.000	0.000	0.000	0.000
182	A	220	VAL	0	0.050	0.017	36.350	0.001	0.001	0.000	0.000	0.000	0.000
183	A	221	ALA	0	-0.030	-0.013	39.659	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	222	THR	0	-0.041	-0.028	41.931	0.002	0.002	0.000	0.000	0.000	0.000
185	A	223	LEU	0	-0.017	0.007	38.915	0.001	0.001	0.000	0.000	0.000	0.000
186	A	224	MET	0	-0.031	0.002	35.873	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	LEU	0	0.004	0.013	41.366	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	HIS	0	0.014	0.020	44.947	0.002	0.002	0.000	0.000	0.000	0.000
189	A	227	CYS	0	-0.023	-0.003	41.801	0.002	0.002	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.033	0.015	43.756	0.000	0.000	0.000	0.000	0.000	0.000
191	A	229	VAL	0	-0.051	-0.028	44.659	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	ALA	0	-0.010	-0.008	46.407	0.002	0.002	0.000	0.000	0.000	0.000
193	A	231	SER	0	-0.038	-0.022	44.284	0.001	0.001	0.000	0.000	0.000	0.000
194	A	232	GLU	-1	-0.834	-0.900	46.504	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	233	MET	0	-0.107	-0.021	41.755	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	234	GLN	0	-0.008	-0.002	46.321	0.004	0.004	0.000	0.000	0.000	0.000
197	A	235	TYR	0	-0.012	-0.029	43.957	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	236	GLY	0	0.075	0.023	44.555	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	GLY	0	-0.029	-0.013	43.753	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	238	PRO	0	-0.017	-0.017	39.305	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	239	ASN	0	-0.041	-0.025	39.126	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.962	-0.965	41.008	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	241	GLY	0	-0.005	0.002	40.456	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.047	-0.036	40.822	0.006	0.006	0.000	0.000	0.000	0.000
205	A	243	GLY	0	0.042	0.023	41.334	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	244	ALA	0	0.035	0.000	42.682	0.004	0.004	0.000	0.000	0.000	0.000
207	A	245	TYR	0	0.040	0.034	42.969	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	246	MET	0	0.034	0.010	38.267	0.003	0.003	0.000	0.000	0.000	0.000
209	A	247	THR	0	0.004	0.001	43.471	0.002	0.002	0.000	0.000	0.000	0.000
210	A	248	ASP	-1	-0.871	-0.937	46.941	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	249	CYS	0	-0.038	0.002	42.266	0.001	0.001	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.017	0.005	44.857	0.002	0.002	0.000	0.000	0.000	0.000
213	A	251	ALA	0	-0.022	-0.019	45.807	0.003	0.003	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.061	0.031	48.260	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	LEU	0	-0.022	-0.021	42.031	0.002	0.002	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.874	0.941	46.563	0.052	0.052	0.000	0.000	0.000	0.000
217	A	255	THR	0	-0.067	-0.027	49.525	0.003	0.003	0.000	0.000	0.000	0.000
218	A	256	TYR	0	-0.009	0.001	49.488	0.002	0.002	0.000	0.000	0.000	0.000
219	A	257	PHE	0	-0.013	-0.021	45.212	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.012	0.019	47.990	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	PHE	0	-0.054	-0.031	42.548	0.002	0.002	0.000	0.000	0.000	0.000
222	A	260	THR	0	-0.050	-0.047	47.101	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.811	-0.870	45.707	-0.039	-0.039	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.040	0.007	44.432	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.878	-0.942	44.171	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.009	0.002	42.953	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	265	ILE	0	-0.044	-0.012	39.932	0.004	0.004	0.000	0.000	0.000	0.000
228	A	266	THR	0	0.020	-0.023	41.378	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.826	0.890	32.260	0.106	0.106	0.000	0.000	0.000	0.000
230	A	268	ALA	0	0.006	0.000	39.693	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.059	-0.021	42.128	0.003	0.003	0.000	0.000	0.000	0.000
232	A	270	TYR	0	-0.053	-0.022	39.867	0.005	0.005	0.000	0.000	0.000	0.000
233	A	271	THR	0	0.019	0.010	39.137	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.740	-0.870	33.817	-0.086	-0.086	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.904	-0.972	34.566	-0.066	-0.066	0.000	0.000	0.000	0.000
236	A	274	GLN	0	-0.016	0.003	35.812	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	TRP	0	0.010	-0.002	34.057	0.004	0.004	0.000	0.000	0.000	0.000
238	A	276	MET	0	0.010	0.006	29.217	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	277	ASP	-1	-0.792	-0.858	33.271	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	278	ILE	0	-0.034	-0.002	35.410	0.003	0.003	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.025	0.015	30.671	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.009	-0.005	28.101	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	SER	0	-0.035	-0.019	32.291	0.004	0.004	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.864	-0.940	35.416	-0.055	-0.055	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.006	0.007	29.964	0.002	0.002	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.024	0.004	32.073	0.004	0.004	0.000	0.000	0.000	0.000
247	A	285	LYS	1	0.849	0.928	32.993	0.047	0.047	0.000	0.000	0.000	0.000
248	A	286	GLY	0	-0.001	0.011	32.828	0.003	0.003	0.000	0.000	0.000	0.000
249	A	287	HIS	1	0.776	0.877	33.914	0.056	0.056	0.000	0.000	0.000	0.000
250	A	288	PRO	0	0.045	0.028	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	289	LEU	0	-0.032	-0.013	32.916	0.006	0.006	0.000	0.000	0.000	0.000
252	A	290	ILE	0	0.026	0.023	33.769	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	291	TYR	0	-0.012	-0.029	33.301	0.008	0.008	0.000	0.000	0.000	0.000
254	A	292	GLY	0	-0.001	-0.015	34.946	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	293	GLY	0	0.066	0.046	36.408	0.006	0.006	0.000	0.000	0.000	0.000
256	A	294	VAL	0	-0.008	-0.001	38.959	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	302	ASP	-1	-0.930	-0.982	38.658	-0.114	-0.114	0.000	0.000	0.000	0.000
258	A	303	ALA	0	-0.033	-0.010	40.111	0.004	0.004	0.000	0.000	0.000	0.000
259	A	304	GLY	0	0.016	0.016	39.128	0.001	0.001	0.000	0.000	0.000	0.000
260	A	305	HIS	1	0.796	0.919	33.983	0.114	0.114	0.000	0.000	0.000	0.000
261	A	306	ALA	0	-0.042	-0.037	34.418	0.008	0.008	0.000	0.000	0.000	0.000
262	A	307	PHE	0	-0.020	-0.007	30.060	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	308	VAL	0	0.009	0.007	30.600	0.011	0.011	0.000	0.000	0.000	0.000
264	A	309	ILE	0	-0.017	0.008	28.632	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	310	ASP	-1	-0.761	-0.896	26.510	-0.143	-0.143	0.000	0.000	0.000	0.000
266	A	311	GLY	0	0.091	0.042	26.022	0.004	0.004	0.000	0.000	0.000	0.000
267	A	312	TYR	0	-0.069	-0.046	24.864	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	313	ASN	0	0.075	0.045	18.990	0.025	0.025	0.000	0.000	0.000	0.000
269	A	314	LYS	1	1.005	0.986	20.697	0.027	0.027	0.000	0.000	0.000	0.000
270	A	315	ALA	0	-0.098	-0.051	20.326	0.012	0.012	0.000	0.000	0.000	0.000
271	A	316	GLY	0	0.051	0.020	22.326	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	317	LEU	0	-0.089	-0.017	19.414	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	318	VAL	0	0.019	-0.001	23.470	0.012	0.012	0.000	0.000	0.000	0.000
274	A	319	SER	0	-0.042	-0.021	23.475	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	320	VAL	0	-0.008	-0.010	24.111	0.022	0.022	0.000	0.000	0.000	0.000
276	A	321	ASN	0	0.043	0.034	24.821	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	322	TRP	0	-0.023	-0.035	23.886	0.031	0.031	0.000	0.000	0.000	0.000
278	A	323	GLY	0	0.013	0.013	28.675	0.010	0.010	0.000	0.000	0.000	0.000
279	A	324	TRP	0	-0.061	-0.045	28.237	0.019	0.019	0.000	0.000	0.000	0.000
280	A	325	ASN	0	-0.010	-0.028	27.771	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	326	GLY	0	0.049	0.037	24.759	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	327	ASP	-1	-0.850	-0.896	23.186	-0.275	-0.275	0.000	0.000	0.000	0.000
283	A	328	VAL	0	-0.038	-0.033	20.593	0.013	0.013	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.757	-0.862	21.865	-0.220	-0.220	0.000	0.000	0.000	0.000
285	A	330	GLY	0	-0.013	-0.003	19.892	-0.048	-0.048	0.000	0.000	0.000	0.000
286	A	331	TYR	0	-0.024	-0.006	19.324	0.049	0.049	0.000	0.000	0.000	0.000
287	A	332	TYR	0	-0.018	-0.029	20.472	-0.042	-0.042	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.947	0.979	21.846	0.194	0.194	0.000	0.000	0.000	0.000
289	A	334	ILE	0	0.065	0.026	24.935	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	335	ASP	-1	-0.788	-0.874	27.197	-0.123	-0.123	0.000	0.000	0.000	0.000
291	A	336	LEU	0	0.014	0.003	25.552	0.007	0.007	0.000	0.000	0.000	0.000
292	A	337	LEU	0	-0.057	-0.020	29.345	0.001	0.001	0.000	0.000	0.000	0.000
293	A	338	ASN	0	-0.018	-0.007	32.088	0.006	0.006	0.000	0.000	0.000	0.000
294	A	339	PRO	0	-0.005	-0.009	35.422	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	340	GLY	0	0.066	0.054	38.331	0.003	0.003	0.000	0.000	0.000	0.000
296	A	341	ASN	0	-0.020	-0.014	40.056	0.002	0.002	0.000	0.000	0.000	0.000
297	A	342	MET	0	0.014	-0.018	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	343	TYR	0	-0.068	-0.043	43.612	0.001	0.001	0.000	0.000	0.000	0.000
299	A	344	SER	0	-0.044	0.011	38.408	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	345	PHE	0	0.071	0.006	35.071	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	346	THR	0	-0.019	-0.003	33.624	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	347	ALA	0	-0.003	0.016	36.167	0.002	0.002	0.000	0.000	0.000	0.000
303	A	348	GLU	-1	-0.892	-0.928	37.651	-0.103	-0.103	0.000	0.000	0.000	0.000
304	A	349	GLN	0	-0.096	-0.062	33.813	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	350	ASP	-1	-0.827	-0.894	37.509	-0.075	-0.075	0.000	0.000	0.000	0.000
306	A	351	MET	0	-0.038	-0.020	35.980	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.023	-0.012	38.697	0.006	0.006	0.000	0.000	0.000	0.000
308	A	353	ARG	1	0.885	0.943	39.007	0.051	0.051	0.000	0.000	0.000	0.000
309	A	354	GLY	0	0.040	0.012	40.535	0.002	0.002	0.000	0.000	0.000	0.000
310	A	355	VAL	0	-0.026	-0.008	39.740	0.002	0.002	0.000	0.000	0.000	0.000
311	A	356	TYR	0	-0.065	-0.073	39.483	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	357	GLY	0	0.005	0.011	41.026	0.001	0.001	0.000	0.000	0.000	0.000
313	A	358	LYS	1	0.909	0.956	43.163	0.039	0.039	0.000	0.000	0.000	0.000
314	A	359	PRO	0	0.009	0.005	45.743	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:39:ALA)