FMO DATABASE

FMODB ID: J2Q89

Calculation Name: 3F4L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F4L

Chain ID: A

ChEMBL ID:

UniProt ID: P46853

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	344
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5468970.263393
FMO2-HF: Nuclear repulsion	5334749.221339
FMO2-HF: Total energy	-134221.042055
FMO2-MP2: Total energy	-134618.036928

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-8.203	-2.254	8.976	-5.074	-9.85	-0.036

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.019

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	4	ASN	0	0.063	0.027	3.278	-1.395	0.845	0.082	-0.957	-1.365	0.000
4	A	5	CYS	0	-0.058	-0.026	4.809	0.082	0.137	-0.001	-0.005	-0.049	0.000
5	A	6	ALA	0	0.033	0.007	7.834	0.079	0.079	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.014	0.011	10.330	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.021	0.022	14.167	0.025	0.025	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.014	-0.007	17.721	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.011	-0.011	16.570	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.036	0.023	19.615	0.010	0.010	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.898	0.916	20.977	0.070	0.070	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.007	-0.009	20.922	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.066	0.027	15.855	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.006	-0.014	16.389	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.917	0.985	18.264	0.095	0.095	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.034	-0.046	18.284	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.004	0.029	13.669	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.023	0.010	12.192	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	20	PRO	0	-0.013	0.011	12.214	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.009	-0.023	12.593	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	VAL	0	0.009	0.002	7.310	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.051	-0.022	7.519	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	24	ASN	0	-0.023	-0.017	9.434	0.018	0.018	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.821	0.904	6.735	0.406	0.406	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.915	0.949	4.455	-0.104	0.055	-0.001	-0.010	-0.148	0.000
26	A	27	ASP	-1	-0.884	-0.913	3.349	-1.844	-0.916	0.096	-0.373	-0.651	-0.003
27	A	28	SER	0	-0.059	-0.032	2.916	-2.735	-0.732	0.241	-0.864	-1.380	-0.006
28	A	29	TRP	0	-0.045	-0.042	2.271	-2.049	-2.094	6.781	-3.159	-3.577	-0.026
29	A	30	HIS	0	0.029	0.022	2.581	0.265	0.058	1.692	0.577	-2.061	-0.002
30	A	31	VAL	0	-0.034	-0.024	3.803	-0.187	-0.191	0.008	0.048	-0.052	0.000
31	A	32	ALA	0	0.015	0.023	7.277	0.066	0.066	0.000	0.000	0.000	0.000
32	A	33	HIS	1	0.814	0.861	8.571	0.099	0.099	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.008	0.011	12.075	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.025	0.026	14.676	0.017	0.017	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.783	0.853	17.924	0.043	0.043	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.965	0.988	21.238	0.055	0.055	0.000	0.000	0.000	0.000
37	A	38	HIS	0	0.035	0.027	24.818	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.029	0.012	23.352	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.846	0.926	22.329	0.069	0.069	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.043	0.012	23.308	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.835	-0.915	21.010	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.802	-0.888	18.986	-0.060	-0.060	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.019	-0.007	18.986	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.015	0.013	18.776	0.004	0.004	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.083	0.025	17.751	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.026	0.002	14.604	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.017	-0.027	13.127	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.014	-0.011	14.171	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	HIS	0	-0.018	0.004	8.309	0.029	0.029	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.029	-0.014	10.531	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.035	0.052	12.158	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	PHE	0	0.014	-0.011	14.274	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.001	-0.031	16.717	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.046	-0.033	19.122	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.867	-0.926	20.824	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.030	-0.026	18.315	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.785	-0.897	18.595	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.846	-0.886	17.346	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.078	-0.038	13.281	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.044	-0.034	14.354	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.025	-0.019	16.676	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.819	-0.873	10.677	0.016	0.016	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.008	-0.008	11.887	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.900	-0.943	6.801	0.318	0.318	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.078	-0.015	7.511	-0.206	-0.206	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.969	0.981	7.684	0.254	0.254	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.015	-0.004	9.304	0.044	0.044	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.010	0.009	10.629	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.011	-0.007	12.061	0.007	0.007	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.011	-0.003	14.852	0.020	0.020	0.000	0.000	0.000	0.000
71	A	72	CYS	0	-0.050	-0.025	17.750	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.038	-0.022	20.096	0.007	0.007	0.000	0.000	0.000	0.000
73	A	74	HIS	0	0.038	0.026	23.044	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.075	0.032	26.441	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.877	-0.944	27.660	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.071	-0.031	24.734	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	HIS	1	0.789	0.889	23.649	0.099	0.099	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.039	0.017	23.762	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.889	-0.941	25.219	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.002	-0.019	20.849	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.005	0.008	20.359	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.909	0.951	21.089	0.045	0.045	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.900	0.950	22.101	0.051	0.051	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.006	-0.006	17.058	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.002	-0.004	18.339	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.984	-1.005	20.031	-0.044	-0.044	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.025	0.004	18.256	0.011	0.011	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.027	-0.015	17.672	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.787	0.896	12.618	0.087	0.087	0.000	0.000	0.000	0.000
90	A	91	ASN	0	0.022	0.011	12.219	0.047	0.047	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.023	-0.022	14.266	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.003	0.017	13.881	0.007	0.007	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.025	-0.021	16.492	0.007	0.007	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.768	-0.866	19.220	-0.146	-0.146	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.822	0.940	21.309	0.143	0.143	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.034	0.005	24.923	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.027	0.008	21.799	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.002	-0.023	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.008	0.001	28.139	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.038	0.014	31.604	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.023	0.014	31.567	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.008	-0.008	32.078	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLN	0	0.076	0.048	29.710	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.024	0.019	27.746	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.910	0.945	27.646	0.050	0.050	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.884	-0.927	29.230	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.009	0.002	23.198	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.029	0.000	22.704	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	ALA	0	-0.032	-0.009	24.946	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.024	0.021	23.828	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.020	0.012	20.654	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.841	0.902	21.354	0.074	0.074	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.104	-0.050	23.160	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.921	0.965	20.404	0.060	0.060	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.013	0.014	19.206	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.069	-0.014	15.934	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.007	-0.004	15.327	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.004	0.003	16.916	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.007	-0.009	16.694	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.015	0.024	19.215	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	TYR	0	0.010	-0.005	15.584	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.006	-0.008	19.466	0.012	0.012	0.000	0.000	0.000	0.000
123	A	124	ASN	0	0.038	0.010	18.859	0.002	0.002	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.862	0.925	20.141	0.106	0.106	0.000	0.000	0.000	0.000
125	A	126	ARG	1	0.759	0.854	21.436	0.136	0.136	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.028	-0.033	17.201	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.750	-0.840	21.670	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.057	0.006	24.471	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	CYS	0	-0.081	0.005	26.093	0.005	0.005	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.062	0.016	25.031	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.004	0.001	22.279	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.008	-0.010	26.827	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.027	0.020	29.945	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.792	0.887	25.305	0.104	0.104	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.871	0.916	28.673	0.078	0.078	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.009	-0.001	30.287	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.013	0.001	32.794	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.829	-0.907	28.240	-0.088	-0.088	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.086	-0.041	32.587	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.011	0.007	34.592	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.810	0.884	36.823	0.052	0.052	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.018	0.015	37.618	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.001	0.017	40.634	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.843	-0.920	40.632	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.001	-0.008	37.190	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.032	0.006	40.643	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.791	-0.873	41.668	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.010	0.008	35.207	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.791	-0.876	38.420	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.035	-0.028	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	HIS	1	0.792	0.882	35.976	0.051	0.051	0.000	0.000	0.000	0.000
152	A	153	PHE	0	-0.026	-0.024	29.078	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	ASP	-1	-0.764	-0.876	34.702	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	155	TYR	0	0.009	0.002	31.398	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	TYR	0	0.036	0.022	38.196	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.883	0.941	33.049	0.058	0.058	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.058	0.012	41.169	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.007	0.022	43.620	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.009	-0.005	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.871	-0.937	42.207	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	162	THR	0	0.023	0.016	43.060	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.814	0.893	38.833	0.038	0.038	0.000	0.000	0.000	0.000
163	A	164	PRO	0	0.014	0.013	41.520	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.019	0.016	40.005	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.030	-0.015	38.713	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.060	0.019	39.177	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.004	-0.014	34.179	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.903	-0.936	34.225	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.010	0.008	36.034	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.035	-0.025	35.231	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.006	0.003	34.672	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.046	0.013	32.472	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	GLY	0	-0.019	-0.003	31.076	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.065	-0.057	29.982	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.054	0.025	31.045	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.017	0.010	27.548	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	HIS	0	0.004	-0.008	24.859	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.016	0.004	28.118	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	MET	0	0.039	0.022	30.976	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.789	-0.861	25.256	-0.117	-0.117	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.034	-0.021	26.693	0.004	0.004	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.024	0.023	28.514	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.003	0.002	29.070	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.119	-0.055	25.709	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.059	-0.024	27.711	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	187	PHE	0	0.011	-0.002	30.302	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.007	0.018	31.333	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.879	0.928	32.344	0.059	0.059	0.000	0.000	0.000	0.000
189	A	190	PRO	0	-0.014	0.015	34.845	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ASP	-1	-0.849	-0.922	38.106	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	192	HIS	0	0.004	-0.020	41.594	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.004	-0.005	38.734	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.011	0.014	42.028	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.029	-0.044	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.800	-0.888	43.402	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.025	-0.009	40.837	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.853	0.902	43.696	0.039	0.039	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.030	0.021	43.738	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.070	-0.045	45.108	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.835	0.908	39.321	0.045	0.045	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.003	-0.015	45.309	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.881	0.925	46.260	0.030	0.030	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.004	0.021	47.291	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.040	-0.022	42.196	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.061	0.047	39.380	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.837	-0.922	39.233	-0.049	-0.049	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.782	-0.880	39.468	-0.043	-0.043	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.029	-0.034	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.001	0.014	35.003	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.766	-0.879	40.436	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.043	-0.009	38.018	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	GLN	0	-0.039	-0.040	39.676	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.012	-0.009	35.205	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	PHE	0	0.006	-0.007	39.520	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	TYR	0	0.010	-0.022	34.209	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.027	0.017	40.449	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.958	-0.983	43.709	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.077	-0.012	37.609	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.790	0.891	41.645	0.040	0.040	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.000	-0.001	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.024	-0.013	38.836	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.015	-0.007	34.428	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.814	0.922	37.303	0.046	0.046	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.039	-0.008	34.938	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.062	0.023	38.237	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.072	-0.042	37.082	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.021	-0.027	40.659	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	VAL	0	0.051	0.033	41.322	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.899	0.961	42.279	0.036	0.036	0.000	0.000	0.000	0.000
230	A	231	ILE	0	-0.007	-0.010	43.764	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ASP	-1	-0.921	-0.954	38.850	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.011	0.008	40.328	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	PRO	0	0.002	0.000	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	LYS	1	0.804	0.899	31.228	0.071	0.071	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.027	-0.043	30.574	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ILE	0	0.001	0.014	36.147	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.008	-0.004	35.755	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	239	HIS	0	0.059	0.045	39.161	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.046	0.019	42.119	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.788	0.880	42.881	0.035	0.035	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.904	0.960	43.757	0.036	0.036	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.030	0.015	43.843	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	SER	0	-0.025	-0.017	42.014	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	PHE	0	0.006	0.002	33.770	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	ILE	0	-0.018	-0.005	39.135	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.894	0.958	31.670	0.069	0.069	0.000	0.000	0.000	0.000
247	A	248	TYR	0	0.087	0.053	36.458	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.043	0.028	33.984	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.002	-0.021	28.967	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.774	-0.855	24.130	-0.119	-0.119	0.000	0.000	0.000	0.000
251	A	252	GLN	0	0.066	0.032	26.563	0.003	0.003	0.000	0.000	0.000	0.000
252	A	253	GLN	0	0.065	0.043	19.604	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.842	-0.904	23.154	-0.092	-0.092	0.000	0.000	0.000	0.000
254	A	255	THR	0	-0.023	-0.034	24.719	0.002	0.002	0.000	0.000	0.000	0.000
255	A	256	SER	0	0.030	0.028	23.429	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.005	0.007	18.828	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.734	0.851	22.863	0.086	0.086	0.000	0.000	0.000	0.000
258	A	259	ALA	0	-0.027	0.004	26.145	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.081	-0.041	23.346	0.003	0.003	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.028	0.039	22.326	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	MET	0	-0.035	-0.032	17.154	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	263	PRO	0	-0.005	-0.020	15.142	0.005	0.005	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.006	0.010	16.344	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	265	GLU	-1	-0.871	-0.919	17.415	-0.096	-0.096	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.006	-0.016	20.352	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.017	0.002	23.708	0.004	0.004	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.033	-0.013	19.544	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	269	ALA	0	-0.051	-0.043	22.843	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.004	0.015	24.641	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.845	-0.911	27.565	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.921	-0.947	29.942	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.146	-0.097	32.313	0.003	0.003	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.041	-0.007	33.512	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.067	-0.029	34.722	0.001	0.001	0.000	0.000	0.000	0.000
275	A	276	VAL	0	-0.023	-0.007	35.784	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	LEU	0	-0.029	-0.020	37.592	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.863	-0.920	40.350	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	279	TYR	0	-0.018	-0.032	40.674	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.002	0.019	44.646	0.001	0.001	0.000	0.000	0.000	0.000
280	A	281	ASN	0	0.003	-0.001	45.365	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.878	-0.952	44.535	-0.033	-0.033	0.000	0.000	0.000	0.000
282	A	283	GLU	-1	-0.955	-0.977	47.657	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	284	GLY	0	-0.040	-0.020	49.834	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.041	-0.019	49.684	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	THR	0	-0.002	-0.004	48.150	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.028	-0.011	43.225	0.001	0.001	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.909	0.933	43.853	0.036	0.036	0.000	0.000	0.000	0.000
288	A	289	GLU	-1	-0.821	-0.889	37.560	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.923	-0.948	38.490	-0.045	-0.045	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.045	-0.016	32.844	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.964	0.981	27.605	0.083	0.083	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.008	0.008	28.794	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.868	-0.916	25.356	-0.093	-0.093	0.000	0.000	0.000	0.000
294	A	295	MET	0	0.001	-0.005	18.966	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	GLY	0	0.024	0.007	21.937	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.815	-0.923	15.407	-0.257	-0.257	0.000	0.000	0.000	0.000
297	A	298	TYR	0	-0.072	-0.062	17.327	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.013	0.008	13.186	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	300	ARG	1	0.921	0.971	12.445	0.139	0.139	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.059	-0.015	14.098	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	302	TYR	0	-0.008	-0.041	9.159	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	303	ASP	-1	-0.785	-0.880	9.349	-0.528	-0.528	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.031	-0.018	10.496	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	305	LEU	0	0.002	-0.008	10.603	0.006	0.006	0.000	0.000	0.000	0.000
305	A	306	TYR	0	0.017	0.025	3.004	-0.692	0.128	0.078	-0.331	-0.567	0.001
306	A	307	GLN	0	0.002	0.006	8.133	0.036	0.036	0.000	0.000	0.000	0.000
307	A	308	THR	0	-0.047	-0.022	10.492	0.037	0.037	0.000	0.000	0.000	0.000
308	A	309	ILE	0	-0.060	-0.037	8.261	0.056	0.056	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.072	-0.037	5.846	-0.056	-0.056	0.000	0.000	0.000	0.000
310	A	311	HIS	0	-0.038	-0.035	8.086	0.146	0.146	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.014	0.029	11.363	0.042	0.042	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.026	0.000	13.420	0.026	0.026	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.024	0.006	15.339	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	315	ASN	0	0.003	-0.017	16.663	-0.043	-0.043	0.000	0.000	0.000	0.000
315	A	316	TYR	0	-0.017	-0.017	16.702	0.018	0.018	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.042	-0.004	18.610	0.018	0.018	0.000	0.000	0.000	0.000
317	A	318	LYS	1	0.949	0.980	21.424	0.095	0.095	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.751	-0.866	24.003	-0.078	-0.078	0.000	0.000	0.000	0.000
319	A	320	SER	0	0.011	-0.010	25.557	0.003	0.003	0.000	0.000	0.000	0.000
320	A	321	GLU	-1	-0.775	-0.864	25.011	-0.105	-0.105	0.000	0.000	0.000	0.000
321	A	322	VAL	0	0.012	0.011	23.954	0.002	0.002	0.000	0.000	0.000	0.000
322	A	323	LEU	0	-0.040	-0.030	27.223	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.009	-0.014	30.417	0.006	0.006	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.035	-0.015	29.002	0.006	0.006	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.021	-0.001	28.657	0.002	0.002	0.000	0.000	0.000	0.000
326	A	327	GLU	-1	-0.946	-0.964	32.268	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	328	ILE	0	0.007	0.009	34.623	0.003	0.003	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.006	0.007	31.741	0.002	0.002	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.838	-0.922	35.596	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.777	0.839	37.998	0.042	0.042	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.002	0.008	39.798	0.002	0.002	0.000	0.000	0.000	0.000
332	A	333	PHE	0	-0.067	-0.048	38.233	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	GLU	-1	-0.834	-0.854	43.026	-0.036	-0.036	0.000	0.000	0.000	0.000
334	A	335	GLN	0	-0.027	-0.022	44.862	0.002	0.002	0.000	0.000	0.000	0.000
335	A	336	ALA	0	-0.013	-0.009	46.994	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.035	0.053	46.157	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.033	-0.029	47.800	0.001	0.001	0.000	0.000	0.000	0.000
338	A	339	SER	0	0.017	0.001	46.407	0.001	0.001	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.026	-0.018	45.949	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.003	0.022	42.276	0.001	0.001	0.000	0.000	0.000	0.000
341	A	342	THR	0	0.058	0.033	44.112	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	LEU	0	-0.023	-0.020	37.311	0.000	0.000	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.030	0.020	41.196	0.001	0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.910	0.954	36.181	0.040	0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)