FMO DATABASE

FMODB ID: YVQ52

Calculation Name: 4J0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J0F

Chain ID: A

ChEMBL ID:

UniProt ID: P34439

Base Structure: X-ray

Registration Date: 2023-09-20

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3806992.909239
FMO2-HF: Nuclear repulsion	3695847.373954
FMO2-HF: Total energy	-111145.535285
FMO2-MP2: Total energy	-111465.663427

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-3.52	0.281	1.23	-2.217	-2.814	-0.003

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	11	ILE	0	0.020	0.032	3.255	-1.420	1.317	0.005	-1.283	-1.460	-0.001
4	A	12	ARG	1	0.847	0.911	2.465	1.319	2.351	1.226	-0.933	-1.324	-0.002
5	A	13	ASN	0	-0.039	-0.019	6.745	0.557	0.557	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.023	0.017	9.607	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	15	ALA	0	0.011	0.019	11.956	0.085	0.085	0.000	0.000	0.000	0.000
8	A	16	ILE	0	-0.022	-0.008	14.998	0.004	0.004	0.000	0.000	0.000	0.000
9	A	17	VAL	0	0.011	0.004	17.930	0.025	0.025	0.000	0.000	0.000	0.000
10	A	18	GLY	0	0.054	0.025	21.448	0.013	0.013	0.000	0.000	0.000	0.000
11	A	19	SER	0	-0.093	-0.079	22.930	0.003	0.003	0.000	0.000	0.000	0.000
12	A	20	GLY	0	0.043	0.017	24.959	0.013	0.013	0.000	0.000	0.000	0.000
13	A	21	GLN	0	-0.006	-0.002	24.646	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	22	MET	0	0.071	0.067	21.533	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	23	GLY	0	0.082	0.044	20.337	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.033	-0.037	19.799	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	25	GLY	0	0.035	0.005	20.622	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	26	ILE	0	0.015	0.002	15.484	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	ALA	0	0.026	0.017	15.762	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	28	GLN	0	0.020	0.012	16.274	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.013	0.011	14.722	0.003	0.003	0.000	0.000	0.000	0.000
22	A	30	THR	0	0.000	-0.002	10.754	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.023	0.016	11.794	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	32	SER	0	-0.077	-0.056	14.215	0.024	0.024	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.041	-0.034	10.735	0.049	0.049	0.000	0.000	0.000	0.000
26	A	34	GLY	0	-0.031	-0.009	9.639	0.005	0.005	0.000	0.000	0.000	0.000
27	A	35	PHE	0	-0.042	-0.006	4.729	-0.092	-0.060	-0.001	-0.001	-0.030	0.000
28	A	36	ASN	0	-0.033	-0.025	9.417	0.232	0.232	0.000	0.000	0.000	0.000
29	A	37	VAL	0	-0.009	-0.015	11.920	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	38	MET	0	-0.022	0.007	14.687	0.059	0.059	0.000	0.000	0.000	0.000
31	A	39	LEU	0	0.005	0.013	17.454	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.019	-0.011	19.997	0.018	0.018	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.767	-0.865	22.769	-0.197	-0.197	0.000	0.000	0.000	0.000
34	A	42	VAL	0	0.051	0.029	26.239	0.001	0.001	0.000	0.000	0.000	0.000
35	A	43	ASN	0	-0.039	-0.017	29.674	0.017	0.017	0.000	0.000	0.000	0.000
36	A	44	LYS	1	1.004	0.989	30.133	0.163	0.163	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.988	0.991	30.801	0.109	0.109	0.000	0.000	0.000	0.000
38	A	46	ALA	0	-0.053	-0.017	29.749	0.008	0.008	0.000	0.000	0.000	0.000
39	A	47	LEU	0	0.045	0.020	23.857	0.004	0.004	0.000	0.000	0.000	0.000
40	A	48	ASP	-1	-0.835	-0.905	26.987	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.954	0.974	29.198	0.126	0.126	0.000	0.000	0.000	0.000
42	A	50	ALA	0	0.009	0.020	24.825	0.006	0.006	0.000	0.000	0.000	0.000
43	A	51	MET	0	0.028	0.017	22.030	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.824	0.904	25.433	0.120	0.120	0.000	0.000	0.000	0.000
45	A	53	ALA	0	0.021	0.013	27.054	0.008	0.008	0.000	0.000	0.000	0.000
46	A	54	ILE	0	0.004	0.007	20.729	0.009	0.009	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.054	0.017	23.989	0.007	0.007	0.000	0.000	0.000	0.000
48	A	56	GLN	0	-0.034	-0.003	25.322	0.007	0.007	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.016	-0.012	23.945	0.016	0.016	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.017	-0.003	20.636	0.010	0.010	0.000	0.000	0.000	0.000
51	A	59	THR	0	-0.007	-0.015	23.317	0.014	0.014	0.000	0.000	0.000	0.000
52	A	60	HIS	0	-0.028	-0.003	26.491	0.012	0.012	0.000	0.000	0.000	0.000
53	A	61	LEU	0	-0.012	-0.011	22.452	0.010	0.010	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.024	-0.019	23.920	0.014	0.014	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.860	0.921	24.816	0.029	0.029	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.961	0.971	26.556	0.021	0.021	0.000	0.000	0.000	0.000
57	A	65	GLN	0	0.011	0.005	20.190	0.011	0.011	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.843	0.924	24.746	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.107	0.080	25.790	0.010	0.010	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.047	-0.061	26.679	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.825	-0.921	27.913	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.970	0.996	28.493	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.720	-0.819	23.676	0.049	0.049	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.812	0.925	23.454	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	73	SER	0	-0.044	-0.036	24.085	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.856	-0.927	22.721	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.010	0.006	16.885	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.014	-0.006	19.925	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.012	-0.016	21.629	-0.022	-0.022	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.015	-0.002	15.943	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	79	THR	0	-0.003	0.001	16.818	-0.042	-0.042	0.000	0.000	0.000	0.000
72	A	80	MET	0	-0.019	-0.004	17.687	-0.034	-0.034	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.071	-0.033	18.298	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.893	0.946	12.429	0.250	0.250	0.000	0.000	0.000	0.000
75	A	83	ILE	0	-0.034	-0.005	15.812	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	84	LYS	1	0.884	0.953	16.992	0.347	0.347	0.000	0.000	0.000	0.000
77	A	85	THR	0	0.017	-0.001	20.009	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	86	CYS	0	0.009	0.011	22.543	0.010	0.010	0.000	0.000	0.000	0.000
79	A	87	ASN	0	-0.040	-0.026	24.161	0.005	0.005	0.000	0.000	0.000	0.000
80	A	88	ASN	0	0.030	0.007	25.653	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	89	VAL	0	0.056	0.030	22.933	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	90	SER	0	0.057	0.010	22.553	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.019	-0.014	22.462	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.063	-0.031	20.404	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	93	VAL	0	-0.001	-0.007	17.593	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	94	ALA	0	0.014	0.032	17.506	-0.066	-0.066	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.853	-0.945	15.172	-0.677	-0.677	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.056	-0.013	13.063	-0.153	-0.153	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.721	-0.860	8.273	-1.999	-1.999	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.032	-0.005	9.508	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.004	-0.002	11.345	0.065	0.065	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.012	0.003	12.870	0.025	0.025	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.773	-0.853	16.726	-0.239	-0.239	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.002	-0.012	20.235	0.013	0.013	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.012	-0.002	22.163	0.020	0.020	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.011	-0.015	25.861	0.004	0.004	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.666	-0.790	27.463	-0.185	-0.185	0.000	0.000	0.000	0.000
98	A	106	ASN	0	-0.024	-0.012	29.919	0.005	0.005	0.000	0.000	0.000	0.000
99	A	107	ILE	0	0.061	0.032	28.968	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.818	-0.910	29.796	-0.197	-0.197	0.000	0.000	0.000	0.000
101	A	109	LEU	0	-0.043	-0.015	29.111	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.784	0.880	24.485	0.210	0.210	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.837	0.916	26.021	0.176	0.176	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.017	0.012	27.568	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	113	ILE	0	-0.063	-0.038	23.474	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	114	PHE	0	0.019	-0.014	19.579	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	115	ALA	0	0.021	0.022	23.884	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	116	GLN	0	0.004	0.009	25.899	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	117	ILE	0	-0.027	-0.019	19.533	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.827	-0.910	20.944	-0.451	-0.451	0.000	0.000	0.000	0.000
111	A	119	GLN	0	-0.059	-0.031	21.807	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.068	-0.051	22.254	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	121	CYS	0	-0.059	0.013	17.169	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.876	0.937	10.487	1.537	1.537	0.000	0.000	0.000	0.000
115	A	123	LYS	1	0.830	0.920	15.820	0.565	0.565	0.000	0.000	0.000	0.000
116	A	124	ASP	-1	-0.838	-0.918	10.256	-1.567	-1.567	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.070	-0.038	11.252	-0.111	-0.111	0.000	0.000	0.000	0.000
118	A	126	ILE	0	0.024	0.012	9.215	0.152	0.152	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.006	-0.004	13.036	0.065	0.065	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.012	-0.021	14.299	0.041	0.041	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.004	-0.019	17.098	0.010	0.010	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.007	-0.027	19.698	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.092	-0.063	21.203	0.021	0.021	0.000	0.000	0.000	0.000
124	A	132	SER	0	-0.004	-0.019	24.033	0.001	0.001	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.050	-0.033	26.647	0.013	0.013	0.000	0.000	0.000	0.000
126	A	134	PHE	0	-0.059	-0.027	28.066	0.005	0.005	0.000	0.000	0.000	0.000
127	A	135	LEU	0	0.003	0.018	27.258	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	136	LEU	0	-0.029	-0.030	20.473	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.809	-0.907	24.662	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.805	-0.890	27.269	-0.181	-0.181	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.043	-0.016	24.160	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.023	0.007	23.581	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	141	LYS	1	0.813	0.892	25.178	0.177	0.177	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.001	-0.001	28.047	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.050	-0.003	21.029	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	144	GLN	0	0.021	0.004	22.907	0.018	0.018	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.853	-0.908	16.853	-0.695	-0.695	0.000	0.000	0.000	0.000
138	A	146	LYS	1	0.835	0.919	19.595	0.304	0.304	0.000	0.000	0.000	0.000
139	A	147	THR	0	-0.018	-0.020	16.599	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.904	0.955	13.960	0.771	0.771	0.000	0.000	0.000	0.000
141	A	149	PHE	0	0.018	0.001	15.196	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	150	GLY	0	0.017	0.014	16.722	0.009	0.009	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.022	-0.004	17.685	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.025	-0.021	13.037	0.014	0.014	0.000	0.000	0.000	0.000
145	A	153	HIS	0	0.012	0.012	17.356	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.020	-0.011	14.094	0.023	0.023	0.000	0.000	0.000	0.000
147	A	155	PHE	0	0.047	0.025	20.066	0.000	0.000	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.006	0.000	23.088	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	157	PRO	0	0.031	0.013	25.351	0.007	0.007	0.000	0.000	0.000	0.000
150	A	158	VAL	0	0.091	0.042	18.722	0.009	0.009	0.000	0.000	0.000	0.000
151	A	159	PRO	0	-0.043	-0.030	20.131	0.004	0.004	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.052	-0.014	21.235	0.011	0.011	0.000	0.000	0.000	0.000
153	A	161	MET	0	-0.006	0.006	22.478	0.017	0.017	0.000	0.000	0.000	0.000
154	A	162	LYS	1	1.003	0.993	19.440	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	163	LEU	0	0.004	0.023	18.758	0.005	0.005	0.000	0.000	0.000	0.000
156	A	164	LEU	0	-0.010	0.006	14.294	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.718	-0.851	18.181	-0.094	-0.094	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.027	-0.008	14.172	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.015	0.011	17.327	0.011	0.011	0.000	0.000	0.000	0.000
160	A	168	ARG	1	0.815	0.887	17.475	0.276	0.276	0.000	0.000	0.000	0.000
161	A	169	SER	0	0.028	-0.006	19.879	0.034	0.034	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.798	-0.904	21.482	-0.216	-0.216	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.876	-0.928	21.027	-0.338	-0.338	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.092	-0.038	16.345	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.049	0.015	13.736	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.820	-0.913	14.106	-0.375	-0.375	0.000	0.000	0.000	0.000
167	A	175	GLU	-1	-0.953	-0.965	9.082	-1.365	-1.365	0.000	0.000	0.000	0.000
168	A	176	THR	0	0.037	0.027	9.469	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	177	TYR	0	-0.027	-0.029	11.251	0.132	0.132	0.000	0.000	0.000	0.000
170	A	178	ALA	0	0.019	0.002	9.925	0.122	0.122	0.000	0.000	0.000	0.000
171	A	179	THR	0	-0.076	-0.048	6.054	0.242	0.242	0.000	0.000	0.000	0.000
172	A	180	LEU	0	0.006	0.009	7.968	0.270	0.270	0.000	0.000	0.000	0.000
173	A	181	ILE	0	0.026	0.019	10.710	0.061	0.061	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.917	0.970	5.398	-0.295	-0.295	0.000	0.000	0.000	0.000
175	A	183	PHE	0	0.024	0.009	7.011	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	184	GLY	0	0.063	0.007	7.839	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	185	THR	0	-0.039	-0.039	9.938	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.046	-0.020	6.798	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.060	-0.017	8.761	-0.069	-0.069	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.001	0.001	11.501	0.007	0.007	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.763	0.880	13.625	0.104	0.104	0.000	0.000	0.000	0.000
182	A	190	THR	0	-0.019	-0.015	14.877	0.025	0.025	0.000	0.000	0.000	0.000
183	A	191	THR	0	-0.019	-0.009	13.070	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	192	VAL	0	-0.017	-0.002	16.392	0.021	0.021	0.000	0.000	0.000	0.000
185	A	193	ALA	0	0.010	0.010	17.940	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	194	CYS	0	-0.026	-0.009	19.289	0.017	0.017	0.000	0.000	0.000	0.000
187	A	195	LYS	1	0.871	0.910	21.241	0.160	0.160	0.000	0.000	0.000	0.000
188	A	196	ASP	-1	-0.774	-0.887	23.681	-0.196	-0.196	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.021	-0.016	25.054	0.012	0.012	0.000	0.000	0.000	0.000
190	A	198	PRO	0	0.022	0.017	28.019	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.072	0.028	28.948	0.010	0.010	0.000	0.000	0.000	0.000
192	A	200	PHE	0	-0.093	-0.053	23.938	0.005	0.005	0.000	0.000	0.000	0.000
193	A	201	ILE	0	0.001	0.010	23.908	0.009	0.009	0.000	0.000	0.000	0.000
194	A	202	VAL	0	-0.023	-0.023	25.555	0.007	0.007	0.000	0.000	0.000	0.000
195	A	203	ASN	0	0.033	0.013	28.120	0.013	0.013	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.926	0.969	29.773	0.082	0.082	0.000	0.000	0.000	0.000
197	A	205	LEU	0	-0.044	-0.010	30.446	0.005	0.005	0.000	0.000	0.000	0.000
198	A	206	LEU	0	0.010	-0.012	30.731	0.004	0.004	0.000	0.000	0.000	0.000
199	A	207	ILE	0	0.019	0.021	32.407	0.003	0.003	0.000	0.000	0.000	0.000
200	A	208	PRO	0	0.014	-0.004	35.135	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	TYR	0	-0.027	-0.011	36.299	0.003	0.003	0.000	0.000	0.000	0.000
202	A	210	PHE	0	0.007	0.002	38.057	0.003	0.003	0.000	0.000	0.000	0.000
203	A	211	PHE	0	0.033	0.005	39.106	0.001	0.001	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.829	-0.910	41.832	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	213	ALA	0	-0.029	-0.002	42.736	0.003	0.003	0.000	0.000	0.000	0.000
206	A	214	ALA	0	-0.010	-0.013	43.936	0.002	0.002	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.846	0.900	42.806	0.057	0.057	0.000	0.000	0.000	0.000
208	A	216	MET	0	-0.056	-0.021	46.867	0.002	0.002	0.000	0.000	0.000	0.000
209	A	217	TYR	0	-0.034	-0.015	48.578	0.002	0.002	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.836	-0.899	48.417	-0.048	-0.048	0.000	0.000	0.000	0.000
211	A	219	ARG	1	0.756	0.874	48.186	0.035	0.035	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.016	0.006	53.368	0.001	0.001	0.000	0.000	0.000	0.000
213	A	221	ASP	-1	-0.847	-0.913	51.681	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.025	-0.016	51.051	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	SER	0	-0.040	-0.048	52.303	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	224	MET	0	0.009	0.007	47.032	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.046	0.019	47.487	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.857	-0.890	48.356	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	227	ILE	0	-0.005	-0.001	44.785	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	ASP	-1	-0.769	-0.877	43.245	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.870	-0.928	43.746	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.010	0.001	45.488	0.002	0.002	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.040	-0.017	40.365	0.002	0.002	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.746	0.855	40.310	0.027	0.027	0.000	0.000	0.000	0.000
225	A	233	LEU	0	-0.052	-0.030	41.526	0.003	0.003	0.000	0.000	0.000	0.000
226	A	234	GLY	0	-0.020	-0.001	44.297	0.003	0.003	0.000	0.000	0.000	0.000
227	A	235	ALA	0	-0.049	-0.024	39.984	0.002	0.002	0.000	0.000	0.000	0.000
228	A	236	GLY	0	-0.007	0.006	38.630	0.001	0.001	0.000	0.000	0.000	0.000
229	A	237	HIS	0	-0.025	0.001	36.354	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	238	PRO	0	-0.031	-0.026	32.990	0.001	0.001	0.000	0.000	0.000	0.000
231	A	239	MET	0	-0.059	-0.024	33.960	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	240	GLY	0	0.043	0.041	38.145	0.001	0.001	0.000	0.000	0.000	0.000
233	A	241	PRO	0	0.019	-0.002	39.053	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	242	PHE	0	0.026	0.011	39.739	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.760	-0.868	39.946	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.022	-0.009	33.193	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.029	0.022	36.039	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.681	-0.832	37.659	-0.058	-0.058	0.000	0.000	0.000	0.000
239	A	247	TYR	0	-0.104	-0.044	29.478	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.027	-0.008	32.042	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	249	GLY	0	-0.042	0.004	33.891	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	250	LEU	0	0.015	-0.004	36.766	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.760	-0.870	37.422	-0.094	-0.094	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.093	-0.059	32.377	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	253	VAL	0	0.010	-0.005	35.087	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	254	LYS	1	0.796	0.896	36.637	0.076	0.076	0.000	0.000	0.000	0.000
247	A	255	PHE	0	-0.022	-0.008	33.289	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.007	-0.006	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	MET	0	-0.008	0.030	35.243	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	258	ASP	-1	-0.832	-0.905	38.249	-0.081	-0.081	0.000	0.000	0.000	0.000
251	A	259	GLY	0	-0.010	-0.005	36.644	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	TRP	0	-0.056	-0.039	31.442	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.045	0.012	37.150	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	ALA	0	-0.041	-0.009	40.053	0.002	0.002	0.000	0.000	0.000	0.000
255	A	263	LYS	1	0.786	0.896	32.298	0.153	0.153	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.032	-0.023	33.161	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	265	PRO	0	0.036	0.033	39.492	0.004	0.004	0.000	0.000	0.000	0.000
258	A	266	GLU	-1	-0.883	-0.952	39.999	-0.081	-0.081	0.000	0.000	0.000	0.000
259	A	267	VAL	0	-0.080	-0.036	38.621	0.005	0.005	0.000	0.000	0.000	0.000
260	A	268	GLN	0	0.035	0.015	41.977	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	LEU	0	-0.030	-0.004	38.558	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	PHE	0	-0.057	-0.048	35.496	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	GLU	-1	-0.887	-0.950	41.213	-0.056	-0.056	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.010	0.011	43.354	0.000	0.000	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.005	-0.039	44.705	0.002	0.002	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.019	0.009	46.774	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	275	LEU	0	-0.002	0.010	47.885	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	VAL	0	0.005	0.002	42.223	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.807	-0.916	45.423	-0.070	-0.070	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.922	0.973	46.788	0.044	0.044	0.000	0.000	0.000	0.000
271	A	279	LEU	0	-0.023	-0.007	45.766	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	VAL	0	-0.009	-0.013	42.323	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	ALA	0	-0.041	-0.015	44.985	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.919	-0.956	48.257	-0.048	-0.048	0.000	0.000	0.000	0.000
275	A	283	GLY	0	-0.035	-0.012	45.352	0.001	0.001	0.000	0.000	0.000	0.000
276	A	284	LYS	1	0.809	0.912	44.837	0.049	0.049	0.000	0.000	0.000	0.000
277	A	285	LEU	0	-0.012	-0.009	39.994	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	GLY	0	0.035	0.024	39.564	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	287	ARG	1	0.851	0.900	36.828	0.052	0.052	0.000	0.000	0.000	0.000
280	A	288	LYS	1	0.764	0.870	35.233	0.096	0.096	0.000	0.000	0.000	0.000
281	A	289	THR	0	-0.023	-0.010	38.137	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	290	GLY	0	-0.035	-0.010	41.531	0.002	0.002	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.836	-0.930	43.456	-0.046	-0.046	0.000	0.000	0.000	0.000
284	A	292	GLY	0	-0.008	-0.006	43.552	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	293	PHE	0	0.017	-0.007	42.261	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	TYR	0	-0.087	-0.060	43.916	0.004	0.004	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.015	0.001	45.224	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	296	TYR	0	-0.115	-0.100	41.488	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLN)