FMO DATABASE

FMODB ID: L7N89

Calculation Name: 3C3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C3J

Chain ID: A

ChEMBL ID:

UniProt ID: P42907

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6024503.583651
FMO2-HF: Nuclear repulsion	5882362.520707
FMO2-HF: Total energy	-142141.062945
FMO2-MP2: Total energy	-142554.527614

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:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-6.147	-1.277	0.193	-1.923	-3.138	0.005

Interaction energy analysis for fragmet #1(A:4:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.004

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	6	THR	0	-0.022	-0.012	3.094	-3.227	-0.314	0.070	-1.361	-1.621	0.000
4	A	7	PRO	0	0.020	0.016	4.720	0.588	0.774	-0.001	-0.015	-0.169	0.000
5	A	8	ALA	0	0.009	0.013	8.516	-0.192	-0.192	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.001	-0.013	10.998	0.057	0.057	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.004	0.006	13.789	0.047	0.047	0.000	0.000	0.000	0.000
8	A	11	ALA	0	0.010	0.001	16.332	0.041	0.041	0.000	0.000	0.000	0.000
9	A	12	THR	0	-0.020	-0.033	19.293	0.045	0.045	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.024	-0.010	20.299	0.028	0.028	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.063	-0.025	20.840	0.029	0.029	0.000	0.000	0.000	0.000
12	A	15	TRP	0	-0.010	-0.035	17.745	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	16	THR	0	0.004	-0.019	18.220	0.023	0.023	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.762	-0.837	16.782	-0.340	-0.340	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.860	-0.920	12.462	-0.321	-0.321	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.793	-0.903	13.585	0.043	0.043	0.000	0.000	0.000	0.000
17	A	20	ILE	0	-0.012	-0.005	13.867	0.129	0.129	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.830	0.905	11.642	0.581	0.581	0.000	0.000	0.000	0.000
19	A	22	HIS	1	0.763	0.880	9.134	-0.226	-0.226	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.003	0.012	8.717	0.562	0.562	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.015	0.022	7.280	0.507	0.507	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.908	0.943	3.051	-0.660	0.666	0.127	-0.528	-0.925	0.005
23	A	26	ALA	0	0.001	0.003	5.044	1.461	1.557	-0.001	-0.002	-0.093	0.000
24	A	27	TRP	0	0.017	-0.019	7.862	0.032	0.032	0.000	0.000	0.000	0.000
25	A	28	ILE	0	0.034	0.021	4.500	-0.379	-0.251	-0.001	-0.008	-0.119	0.000
26	A	29	ARG	1	0.817	0.903	4.662	-2.656	-2.435	-0.001	-0.009	-0.211	0.000
27	A	30	SER	0	0.010	-0.005	6.837	-0.711	-0.711	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.033	-0.024	9.710	-0.282	-0.282	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.008	-0.021	7.188	-0.239	-0.239	0.000	0.000	0.000	0.000
30	A	33	ASN	0	-0.030	-0.009	9.850	-0.416	-0.416	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.001	0.004	12.218	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.848	-0.904	12.005	1.254	1.254	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.056	-0.021	14.003	-0.140	-0.140	0.000	0.000	0.000	0.000
34	A	37	LEU	0	0.001	0.001	15.706	-0.114	-0.114	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.817	0.920	17.867	-0.670	-0.670	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.005	-0.002	19.512	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.025	0.012	22.073	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	41	LEU	0	0.020	0.010	18.737	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.031	-0.021	22.797	0.012	0.012	0.000	0.000	0.000	0.000
40	A	43	ASN	0	-0.002	-0.007	25.038	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	44	PHE	0	-0.014	0.012	26.160	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.019	-0.004	23.696	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.917	-0.946	26.917	0.301	0.301	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.018	-0.019	29.593	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.012	0.005	29.833	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.013	-0.010	26.942	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.885	0.947	31.675	-0.206	-0.206	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.803	0.906	34.701	-0.181	-0.181	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.933	-0.971	36.307	0.147	0.147	0.000	0.000	0.000	0.000
50	A	53	ASN	0	0.002	0.001	38.128	0.009	0.009	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.004	0.021	31.680	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.874	0.933	35.030	-0.153	-0.153	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.009	0.004	28.328	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.013	0.012	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.025	-0.010	24.647	0.013	0.013	0.000	0.000	0.000	0.000
56	A	59	THR	0	0.001	-0.026	27.757	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	60	GLY	0	0.062	0.012	26.857	0.024	0.024	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.056	0.046	27.858	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.023	-0.001	27.606	0.010	0.010	0.000	0.000	0.000	0.000
60	A	63	THR	0	0.037	-0.020	22.675	0.002	0.002	0.000	0.000	0.000	0.000
61	A	64	SER	0	-0.025	-0.013	23.691	0.031	0.031	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.051	-0.012	24.729	0.019	0.019	0.000	0.000	0.000	0.000
63	A	66	PHE	0	0.019	0.007	25.269	0.001	0.001	0.000	0.000	0.000	0.000
64	A	67	ILE	0	0.012	0.018	20.748	0.012	0.012	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.023	0.003	23.650	0.012	0.012	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.831	-0.905	26.496	0.188	0.188	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.082	-0.030	22.341	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.029	-0.034	21.199	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.026	0.028	24.666	0.006	0.006	0.000	0.000	0.000	0.000
70	A	73	PRO	0	0.027	0.013	27.768	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	TRP	0	0.041	0.015	22.054	0.001	0.001	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.025	0.014	22.842	0.003	0.003	0.000	0.000	0.000	0.000
73	A	76	ALA	0	0.010	0.033	26.669	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.052	-0.030	30.147	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	78	HIS	1	0.778	0.882	23.943	-0.383	-0.383	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.014	-0.020	26.542	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.008	0.002	29.114	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.869	0.945	30.269	-0.258	-0.258	0.000	0.000	0.000	0.000
79	A	82	ASN	0	-0.016	-0.019	32.474	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.001	0.005	26.452	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.044	-0.021	31.011	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.025	0.014	29.231	0.015	0.015	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.020	0.024	30.889	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	87	PRO	0	0.032	0.033	31.118	0.013	0.013	0.000	0.000	0.000	0.000
85	A	88	THR	0	0.027	0.001	30.138	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.009	-0.017	32.764	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.854	-0.906	35.266	0.117	0.117	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.034	-0.020	33.324	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.011	-0.019	35.793	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.071	-0.039	38.372	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	94	ASN	0	-0.049	-0.025	40.598	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.057	0.046	40.127	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	MET	0	-0.061	-0.037	41.162	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.868	-0.920	42.412	0.093	0.093	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.106	-0.074	37.736	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.047	0.003	36.435	0.010	0.010	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.015	-0.008	39.793	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.035	0.006	41.342	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.056	-0.018	43.605	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	HIS	0	-0.040	-0.024	39.773	0.003	0.003	0.000	0.000	0.000	0.000
101	A	104	PRO	0	0.013	0.024	36.920	0.000	0.000	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.000	0.000	33.782	0.003	0.003	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.030	-0.005	27.658	0.002	0.002	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.003	-0.009	30.199	0.004	0.004	0.000	0.000	0.000	0.000
105	A	108	ILE	0	0.011	0.001	24.055	0.012	0.012	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.010	0.007	26.255	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	110	PHE	0	0.031	0.001	20.720	0.027	0.027	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.044	0.007	22.807	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.798	0.902	20.365	-0.128	-0.128	0.000	0.000	0.000	0.000
110	A	113	SER	0	0.049	0.010	21.663	0.011	0.011	0.000	0.000	0.000	0.000
111	A	114	GLY	0	0.048	0.031	24.261	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	115	ASN	0	0.044	0.011	25.881	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	SER	0	-0.068	-0.028	28.541	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	117	PRO	0	0.072	0.024	30.385	0.007	0.007	0.000	0.000	0.000	0.000
115	A	118	GLU	-1	-0.804	-0.895	32.472	0.122	0.122	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.056	-0.033	28.808	0.014	0.014	0.000	0.000	0.000	0.000
117	A	120	VAL	0	-0.002	-0.005	30.778	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.039	0.026	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	ALA	0	0.011	0.001	32.556	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	VAL	0	-0.019	-0.007	30.491	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.946	-0.972	33.630	0.112	0.112	0.000	0.000	0.000	0.000
122	A	125	LEU	0	0.009	0.009	37.121	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.008	0.007	35.140	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.002	-0.008	34.660	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.054	-0.021	38.279	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	129	PHE	0	-0.031	-0.015	40.694	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.021	-0.014	38.505	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	131	PRO	0	-0.014	0.002	39.965	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.795	-0.856	37.941	0.160	0.160	0.000	0.000	0.000	0.000
130	A	133	CYS	0	0.010	0.012	34.314	0.007	0.007	0.000	0.000	0.000	0.000
131	A	134	TYR	0	-0.060	-0.049	31.379	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	HIS	0	-0.004	-0.020	29.278	0.011	0.011	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.001	-0.002	22.212	0.009	0.009	0.000	0.000	0.000	0.000
134	A	137	PRO	0	-0.005	-0.005	24.476	0.016	0.016	0.000	0.000	0.000	0.000
135	A	138	ILE	0	-0.022	-0.001	18.582	0.039	0.039	0.000	0.000	0.000	0.000
136	A	139	THR	0	0.001	-0.035	19.982	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.032	-0.003	16.450	0.048	0.048	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.037	-0.024	18.664	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.903	-0.954	19.858	0.171	0.171	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.048	0.036	21.686	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	144	GLY	0	-0.062	-0.023	24.509	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.045	0.009	26.402	0.009	0.009	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.030	-0.008	25.299	0.006	0.006	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.005	-0.004	21.050	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	GLN	0	0.025	-0.007	25.201	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	ASN	0	-0.012	-0.010	28.006	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.010	-0.001	26.775	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.028	-0.002	24.826	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	ASN	0	-0.091	-0.051	28.071	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.041	-0.020	31.135	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.883	-0.940	31.373	0.167	0.167	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.113	-0.057	32.525	0.011	0.011	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.008	-0.005	28.872	0.010	0.010	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.005	0.014	21.100	0.006	0.006	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.001	0.005	23.311	0.015	0.015	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.025	-0.016	16.659	0.021	0.021	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.008	-0.001	16.766	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	161	MET	0	-0.054	-0.019	14.426	0.137	0.137	0.000	0.000	0.000	0.000
159	A	162	PRO	0	-0.001	-0.001	9.873	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.061	0.035	12.275	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.802	-0.868	8.427	0.908	0.908	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.030	-0.033	12.032	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	166	HIS	0	0.010	0.010	14.459	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	167	ASP	-1	-0.761	-0.831	16.654	0.256	0.256	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.945	0.967	18.409	0.057	0.057	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.004	0.022	20.650	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	170	PHE	0	-0.008	-0.003	22.513	0.033	0.033	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.016	0.022	23.701	0.021	0.021	0.000	0.000	0.000	0.000
169	A	172	MET	0	-0.052	-0.024	20.771	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	173	THR	0	0.055	0.003	17.333	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	174	SER	0	-0.050	-0.037	12.796	0.097	0.097	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.012	-0.030	14.622	0.138	0.138	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.000	0.008	17.019	0.072	0.072	0.000	0.000	0.000	0.000
174	A	177	THR	0	0.030	-0.006	14.540	0.095	0.095	0.000	0.000	0.000	0.000
175	A	178	THR	0	-0.009	-0.019	11.655	0.201	0.201	0.000	0.000	0.000	0.000
176	A	179	MET	0	-0.027	0.003	13.883	0.051	0.051	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.018	0.005	17.255	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.004	-0.003	13.260	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	182	SER	0	0.009	-0.012	14.429	0.077	0.077	0.000	0.000	0.000	0.000
180	A	183	CYS	0	0.012	0.013	15.774	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.020	-0.008	17.596	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.017	0.015	15.081	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.021	-0.007	17.158	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.010	-0.011	19.723	-0.043	-0.043	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.029	0.001	20.850	-0.051	-0.051	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.053	0.049	18.332	0.039	0.039	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.799	-0.871	18.552	0.515	0.515	0.000	0.000	0.000	0.000
188	A	191	THR	0	-0.067	-0.056	19.909	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.049	0.000	15.401	0.042	0.042	0.000	0.000	0.000	0.000
190	A	193	ASN	0	0.047	0.014	14.416	0.093	0.093	0.000	0.000	0.000	0.000
191	A	194	SER	0	-0.034	-0.049	9.598	0.058	0.058	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.000	0.004	9.601	0.575	0.575	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.017	-0.021	11.058	0.085	0.085	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.043	0.011	10.451	-0.081	-0.081	0.000	0.000	0.000	0.000
195	A	198	ARG	1	0.936	0.958	5.232	-2.983	-2.983	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.798	-0.869	8.625	0.482	0.482	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.004	-0.006	11.321	-0.179	-0.179	0.000	0.000	0.000	0.000
198	A	201	ALA	0	-0.008	0.001	7.114	-0.161	-0.161	0.000	0.000	0.000	0.000
199	A	202	ASP	-1	-0.842	-0.910	6.726	0.358	0.358	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.854	0.928	8.846	-0.490	-0.490	0.000	0.000	0.000	0.000
201	A	204	CYS	0	-0.013	-0.002	11.509	-0.128	-0.128	0.000	0.000	0.000	0.000
202	A	205	GLN	0	0.022	0.011	6.684	0.183	0.183	0.000	0.000	0.000	0.000
203	A	206	ALA	0	-0.005	0.002	9.869	-0.189	-0.189	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.016	0.007	12.167	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	208	LEU	0	0.008	0.016	11.501	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	209	THR	0	-0.039	-0.034	10.971	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	210	SER	0	-0.119	-0.074	13.449	0.024	0.024	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.010	0.004	16.642	0.027	0.027	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.035	0.025	16.979	0.013	0.013	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.883	-0.936	16.837	-0.339	-0.339	0.000	0.000	0.000	0.000
211	A	214	PHE	0	-0.047	-0.035	15.594	0.020	0.020	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.016	-0.005	20.808	0.047	0.047	0.000	0.000	0.000	0.000
213	A	216	GLU	-1	-0.879	-0.928	23.813	-0.136	-0.136	0.000	0.000	0.000	0.000
214	A	217	GLY	0	-0.023	-0.022	24.614	0.021	0.021	0.000	0.000	0.000	0.000
215	A	218	VAL	0	-0.054	-0.026	21.768	0.022	0.022	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.004	-0.008	24.269	0.008	0.008	0.000	0.000	0.000	0.000
217	A	220	GLY	0	-0.014	-0.007	27.630	0.003	0.003	0.000	0.000	0.000	0.000
218	A	221	TYR	0	-0.049	-0.064	26.624	0.012	0.012	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.026	0.003	32.189	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.016	0.014	35.335	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	TRP	0	-0.011	-0.027	31.050	0.006	0.006	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.779	0.868	37.296	0.004	0.004	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.846	0.919	37.371	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.003	0.009	30.181	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.005	0.000	34.143	0.006	0.006	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.026	0.021	26.922	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.008	-0.010	30.909	0.005	0.005	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.056	0.015	29.132	0.004	0.004	0.000	0.000	0.000	0.000
229	A	232	SER	0	0.003	-0.032	30.080	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.020	-0.006	29.687	0.016	0.016	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.061	0.027	27.348	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.009	-0.007	23.976	0.011	0.011	0.000	0.000	0.000	0.000
233	A	236	GLN	0	0.017	0.018	26.997	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.043	0.017	27.229	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	238	ALA	0	0.023	0.007	23.621	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	ALA	0	-0.023	0.005	25.039	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.877	0.933	28.078	-0.163	-0.163	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.755	-0.883	22.605	0.183	0.183	0.000	0.000	0.000	0.000
239	A	242	SER	0	-0.061	-0.051	25.080	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.008	-0.011	26.098	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.016	0.003	27.598	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	245	LYS	1	0.807	0.908	22.651	-0.161	-0.161	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.013	0.006	26.614	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.001	0.030	29.212	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.850	-0.926	26.647	0.094	0.094	0.000	0.000	0.000	0.000
246	A	249	LEU	0	0.018	0.009	24.113	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	250	THR	0	-0.009	-0.005	28.836	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.004	-0.006	32.160	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	252	GLY	0	-0.024	-0.020	33.960	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	253	LYS	1	0.820	0.916	35.636	0.004	0.004	0.000	0.000	0.000	0.000
251	A	254	LEU	0	0.001	0.022	32.235	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.007	0.009	34.780	0.007	0.007	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.014	0.002	32.218	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	257	PHE	0	-0.017	-0.015	34.293	0.004	0.004	0.000	0.000	0.000	0.000
255	A	258	TYR	0	0.027	0.003	31.650	0.003	0.003	0.000	0.000	0.000	0.000
256	A	259	ASP	-1	-0.767	-0.874	33.258	0.089	0.089	0.000	0.000	0.000	0.000
257	A	260	SER	0	-0.052	-0.037	33.133	0.008	0.008	0.000	0.000	0.000	0.000
258	A	261	PRO	0	0.012	-0.009	32.905	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	262	THR	0	0.018	-0.004	35.868	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	263	GLY	0	0.017	0.014	37.989	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	264	PHE	0	0.058	0.025	37.687	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	265	ARG	1	0.837	0.893	39.731	-0.072	-0.072	0.000	0.000	0.000	0.000
263	A	266	HIS	0	-0.085	-0.029	42.494	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	267	GLY	0	0.027	0.014	44.926	0.001	0.001	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.009	0.011	40.497	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.815	0.901	41.573	-0.047	-0.047	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.072	-0.039	42.580	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.041	-0.015	38.672	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	VAL	0	-0.035	-0.016	39.619	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	273	ASP	-1	-0.821	-0.883	41.910	0.015	0.015	0.000	0.000	0.000	0.000
271	A	274	ASP	-1	-0.872	-0.947	41.819	0.003	0.003	0.000	0.000	0.000	0.000
272	A	275	GLU	-1	-0.838	-0.903	40.641	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	276	THR	0	-0.015	-0.032	37.650	0.002	0.002	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.051	-0.015	30.550	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	278	VAL	0	0.017	-0.004	34.144	0.007	0.007	0.000	0.000	0.000	0.000
276	A	279	VAL	0	-0.018	-0.007	27.414	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	280	VAL	0	-0.007	-0.011	30.297	0.011	0.011	0.000	0.000	0.000	0.000
278	A	281	PHE	0	-0.029	-0.014	25.363	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	282	VAL	0	-0.045	-0.020	27.114	0.007	0.007	0.000	0.000	0.000	0.000
280	A	283	SER	0	-0.008	-0.032	26.216	0.014	0.014	0.000	0.000	0.000	0.000
281	A	284	SER	0	-0.047	-0.052	23.434	-0.019	-0.019	0.000	0.000	0.000	0.000
282	A	285	HIS	0	0.016	0.009	25.951	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.022	-0.004	28.557	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	287	TYR	0	0.027	0.027	31.318	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.001	-0.014	30.809	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.849	0.920	28.211	-0.132	-0.132	0.000	0.000	0.000	0.000
287	A	290	GLN	0	0.003	0.003	31.939	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	291	TYR	0	0.020	0.008	35.476	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.780	-0.878	30.749	0.126	0.126	0.000	0.000	0.000	0.000
290	A	293	LEU	0	-0.029	-0.016	31.787	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	294	ASP	-1	-0.857	-0.925	35.064	0.064	0.064	0.000	0.000	0.000	0.000
292	A	295	LEU	0	-0.086	-0.027	36.139	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	296	LEU	0	-0.025	-0.005	32.509	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	297	ALA	0	0.030	0.004	36.323	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	298	GLU	-1	-0.866	-0.884	39.271	0.048	0.048	0.000	0.000	0.000	0.000
296	A	299	LEU	0	0.021	0.004	36.474	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	300	ARG	1	0.739	0.854	32.478	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	301	ARG	1	0.877	0.929	39.763	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	302	ASP	-1	-0.831	-0.913	43.113	0.032	0.032	0.000	0.000	0.000	0.000
300	A	303	ASN	0	-0.075	-0.021	42.094	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	304	GLN	0	0.014	-0.002	42.876	0.000	0.000	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.010	0.014	38.342	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	306	MET	0	-0.038	0.015	37.816	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	307	ARG	1	0.872	0.935	31.478	0.022	0.022	0.000	0.000	0.000	0.000
305	A	308	VAL	0	0.049	0.030	34.381	0.005	0.005	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.036	-0.011	27.963	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	310	ALA	0	-0.003	0.015	29.756	0.011	0.011	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.012	0.006	22.974	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	312	ALA	0	0.019	0.000	25.227	0.019	0.019	0.000	0.000	0.000	0.000
310	A	313	ALA	0	0.011	0.010	22.419	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.890	-0.913	23.419	0.109	0.109	0.000	0.000	0.000	0.000
312	A	315	SER	0	0.024	-0.003	26.620	0.000	0.000	0.000	0.000	0.000	0.000
313	A	316	SER	0	0.028	0.001	29.094	0.007	0.007	0.000	0.000	0.000	0.000
314	A	317	ASP	-1	-0.865	-0.928	32.821	0.028	0.028	0.000	0.000	0.000	0.000
315	A	318	ILE	0	-0.005	-0.004	35.403	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	319	VAL	0	-0.031	-0.014	29.074	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	320	ALA	0	0.028	0.011	32.191	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.038	-0.001	33.059	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	322	GLY	0	0.028	0.005	34.422	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	323	PRO	0	-0.018	-0.002	31.541	0.000	0.000	0.000	0.000	0.000	0.000
321	A	324	HIS	0	-0.028	-0.016	27.729	0.009	0.009	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.014	0.020	22.359	-0.014	-0.014	0.000	0.000	0.000	0.000
323	A	326	ILE	0	-0.021	-0.009	22.843	0.019	0.019	0.000	0.000	0.000	0.000
324	A	327	LEU	0	-0.031	-0.009	19.054	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	328	PRO	0	0.035	0.014	15.415	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	329	PRO	0	0.010	0.009	17.381	0.049	0.049	0.000	0.000	0.000	0.000
327	A	330	SER	0	-0.007	-0.010	15.624	0.000	0.000	0.000	0.000	0.000	0.000
328	A	331	ARG	1	0.719	0.827	14.509	-0.634	-0.634	0.000	0.000	0.000	0.000
329	A	332	HIS	0	-0.008	-0.006	18.564	0.020	0.020	0.000	0.000	0.000	0.000
330	A	333	PHE	0	0.037	0.024	14.174	0.042	0.042	0.000	0.000	0.000	0.000
331	A	334	ILE	0	0.048	0.046	19.961	-0.052	-0.052	0.000	0.000	0.000	0.000
332	A	335	ASP	-1	-0.713	-0.854	21.257	0.247	0.247	0.000	0.000	0.000	0.000
333	A	336	VAL	0	0.024	0.007	20.589	0.000	0.000	0.000	0.000	0.000	0.000
334	A	337	GLU	-1	-0.814	-0.881	16.720	0.622	0.622	0.000	0.000	0.000	0.000
335	A	338	GLN	0	-0.049	-0.044	17.531	0.012	0.012	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.008	0.014	19.911	-0.029	-0.029	0.000	0.000	0.000	0.000
337	A	340	PHE	0	-0.025	-0.006	14.591	-0.016	-0.016	0.000	0.000	0.000	0.000
338	A	341	CYS	0	-0.024	-0.027	15.535	-0.029	-0.029	0.000	0.000	0.000	0.000
339	A	342	PHE	0	0.009	0.002	17.564	-0.047	-0.047	0.000	0.000	0.000	0.000
340	A	343	LEU	0	0.029	0.010	18.630	-0.037	-0.037	0.000	0.000	0.000	0.000
341	A	344	MET	0	-0.044	0.010	14.710	-0.027	-0.027	0.000	0.000	0.000	0.000
342	A	345	TYR	0	0.041	0.025	17.988	-0.048	-0.048	0.000	0.000	0.000	0.000
343	A	346	ALA	0	0.029	0.023	21.199	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	347	GLN	0	0.000	0.000	17.205	-0.030	-0.030	0.000	0.000	0.000	0.000
345	A	348	THR	0	-0.005	-0.017	18.110	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	349	PHE	0	-0.007	-0.001	21.088	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	350	ALA	0	0.014	0.010	24.696	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	351	LEU	0	-0.003	-0.003	20.653	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	352	MET	0	0.001	0.009	21.439	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	353	GLN	0	0.018	0.018	25.733	0.002	0.002	0.000	0.000	0.000	0.000
351	A	354	SER	0	-0.034	-0.033	27.494	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	355	LEU	0	0.014	-0.009	24.000	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	356	HIS	0	-0.050	-0.006	28.499	0.003	0.003	0.000	0.000	0.000	0.000
354	A	357	MET	0	-0.084	-0.021	30.725	0.006	0.006	0.000	0.000	0.000	0.000
355	A	358	GLY	0	-0.030	-0.014	32.115	0.005	0.005	0.000	0.000	0.000	0.000
356	A	359	ASN	0	-0.066	-0.031	31.133	0.000	0.000	0.000	0.000	0.000	0.000
357	A	360	THR	0	0.016	-0.003	28.968	-0.014	-0.014	0.000	0.000	0.000	0.000
358	A	361	PRO	0	0.014	0.001	24.954	0.011	0.011	0.000	0.000	0.000	0.000
359	A	362	ASP	-1	-0.751	-0.864	23.052	-0.078	-0.078	0.000	0.000	0.000	0.000
360	A	363	THR	0	-0.058	-0.039	25.537	0.014	0.014	0.000	0.000	0.000	0.000
361	A	364	PRO	0	0.007	0.042	28.092	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	376	GLY	0	0.030	0.011	37.151	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	VAL	0	-0.048	-0.026	35.664	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	378	ILE	0	-0.005	0.000	38.526	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	ILE	0	-0.008	-0.006	36.700	0.002	0.002	0.000	0.000	0.000	0.000
366	A	380	HIS	0	-0.008	-0.004	40.613	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	381	PRO	0	-0.003	0.008	43.099	0.005	0.005	0.000	0.000	0.000	0.000
368	A	382	TRP	0	0.075	0.025	43.904	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	383	GLN	0	-0.042	-0.027	45.646	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	384	ALA	0	0.005	0.012	48.472	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)