FMO DATABASE

FMODB ID: 7GQ1K

Calculation Name: 3KF8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KF8

Chain ID: A

ChEMBL ID:

UniProt ID: C5M4J8

Base Structure: X-ray

Registration Date: 2023-06-19

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2521723.726579
FMO2-HF: Nuclear repulsion	2437740.923808
FMO2-HF: Total energy	-83982.802771
FMO2-MP2: Total energy	-84234.769208

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:7:LEU)

Summations of interaction energy for fragment #1(A:7:LEU)

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.
-4.946	-1.091	0.05	-1.806	-2.1	0.009

Interaction energy analysis for fragmet #1(A:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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	9	PRO	0	0.000	-0.014	3.795	-1.167	1.700	-0.021	-1.532	-1.315	0.007
4	A	10	LYS	1	0.957	0.988	3.002	-3.777	-2.789	0.071	-0.274	-0.785	0.002
5	A	11	THR	0	0.026	0.011	7.393	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.892	0.936	11.143	-0.143	-0.143	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.030	0.017	13.393	-0.047	-0.047	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.960	-0.963	17.209	0.042	0.042	0.000	0.000	0.000	0.000
9	A	15	TRP	0	0.025	0.012	17.791	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.042	0.029	22.215	0.001	0.001	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.023	-0.021	22.382	0.015	0.015	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.041	0.000	23.791	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.895	-0.940	23.759	0.145	0.145	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.062	-0.040	25.306	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	21	HIS	0	0.063	0.028	21.845	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.024	-0.004	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	23	CYS	0	-0.008	0.007	26.853	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	24	LEU	0	-0.015	-0.006	30.438	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.867	0.940	28.170	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.007	0.001	30.314	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	27	PRO	0	-0.050	-0.020	30.616	0.007	0.007	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.020	-0.011	30.364	0.003	0.003	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.898	0.949	27.344	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.051	0.022	24.602	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.021	0.016	27.023	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.029	0.024	21.911	0.001	0.001	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.050	0.032	26.133	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.073	0.029	27.025	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.877	-0.941	25.280	0.020	0.020	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.016	-0.017	20.853	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	37	PHE	0	-0.025	-0.009	23.242	0.003	0.003	0.000	0.000	0.000	0.000
32	A	38	HIS	0	-0.012	0.001	21.253	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.049	-0.034	17.561	0.009	0.009	0.000	0.000	0.000	0.000
34	A	40	ALA	0	-0.015	0.014	20.002	0.015	0.015	0.000	0.000	0.000	0.000
35	A	41	PRO	0	-0.004	0.002	20.145	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.034	-0.045	21.881	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	43	PHE	0	-0.001	-0.001	25.043	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.855	-0.912	25.608	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.900	0.963	23.571	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.000	-0.004	27.884	0.007	0.007	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.012	0.011	27.924	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.043	-0.018	30.627	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.010	0.003	32.298	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	PHE	0	0.006	0.011	35.227	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.009	-0.011	38.247	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.016	-0.006	40.627	0.002	0.002	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.823	-0.914	35.538	0.043	0.043	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.018	0.006	36.955	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	ASN	0	0.007	-0.014	38.506	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.111	-0.058	39.483	0.001	0.001	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.045	-0.020	35.794	0.003	0.003	0.000	0.000	0.000	0.000
52	A	58	PRO	0	-0.020	-0.011	35.684	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.004	-0.007	38.424	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.046	0.015	34.970	0.003	0.003	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.004	-0.025	37.874	0.002	0.002	0.000	0.000	0.000	0.000
56	A	62	GLY	0	-0.039	-0.015	40.179	0.000	0.000	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.091	-0.041	33.585	0.004	0.004	0.000	0.000	0.000	0.000
58	A	64	TYR	0	-0.016	-0.036	29.794	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	ASN	0	-0.004	0.006	36.019	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.062	0.013	36.226	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.024	0.019	33.549	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	68	ALA	0	0.021	0.001	37.006	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.885	-0.884	38.393	0.005	0.005	0.000	0.000	0.000	0.000
64	A	70	HIS	0	-0.039	-0.021	36.100	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.041	-0.026	32.860	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.900	0.956	36.671	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.034	0.027	33.491	0.004	0.004	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.019	0.008	32.105	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.009	0.024	34.132	0.002	0.002	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.012	0.013	30.321	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.049	0.027	31.518	0.001	0.001	0.000	0.000	0.000	0.000
72	A	78	ASN	0	0.025	0.015	29.217	0.004	0.004	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.054	-0.065	25.638	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	80	TYR	0	-0.010	0.000	23.248	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	PRO	0	-0.026	0.011	26.318	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	82	VAL	0	-0.009	-0.018	28.534	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	83	ASN	0	-0.036	-0.033	29.762	0.002	0.002	0.000	0.000	0.000	0.000
78	A	84	GLN	0	0.041	0.027	30.171	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	85	ILE	0	0.006	-0.006	32.680	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	ASN	0	0.055	0.026	34.372	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.004	0.002	36.306	0.005	0.005	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.041	0.004	39.281	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.035	0.005	41.905	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	LYS	1	0.813	0.890	45.392	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	91	ILE	0	0.007	0.014	49.119	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	VAL	0	-0.026	-0.026	51.226	0.000	0.000	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.002	-0.003	53.260	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.729	-0.829	53.716	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.017	-0.005	55.459	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	TYR	0	0.015	-0.009	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.885	0.934	55.720	0.005	0.005	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.803	-0.896	57.575	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.850	0.961	53.668	0.014	0.014	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.870	-0.923	59.288	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.032	-0.034	55.857	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	ASN	0	-0.007	-0.006	59.726	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	GLY	0	-0.020	0.001	60.228	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.042	-0.023	55.815	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.829	-0.895	59.025	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.868	-0.929	53.662	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.067	-0.059	55.511	0.001	0.001	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.147	-0.100	49.989	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.025	-0.018	51.948	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.043	-0.017	51.318	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.004	-0.004	49.114	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	VAL	0	-0.007	0.006	49.571	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.005	0.010	44.896	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.044	0.006	46.842	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.758	-0.875	41.338	0.018	0.018	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.130	-0.079	44.730	0.001	0.001	0.000	0.000	0.000	0.000
111	A	117	ILE	0	0.034	0.038	40.350	0.001	0.001	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.026	0.023	42.647	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.020	-0.024	43.721	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.860	-0.926	44.516	0.019	0.019	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.005	0.014	44.165	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.910	0.937	45.226	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	123	ILE	0	0.051	0.037	42.286	0.001	0.001	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.780	0.859	46.282	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.005	0.005	44.608	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.845	0.881	46.449	0.011	0.011	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.019	0.006	46.042	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.067	0.001	48.388	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	GLN	0	0.029	-0.022	50.490	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.879	-0.896	50.370	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	131	GLN	0	0.048	0.014	44.336	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.014	-0.008	48.587	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.962	0.963	50.855	0.019	0.019	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.965	-0.964	48.727	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.043	-0.010	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	GLY	0	-0.018	-0.022	49.244	0.001	0.001	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.087	-0.029	49.729	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.013	-0.020	53.757	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.006	0.010	56.127	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.791	-0.883	59.097	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.815	0.898	59.135	0.004	0.004	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.853	0.931	59.471	0.006	0.006	0.000	0.000	0.000	0.000
137	A	143	ASN	0	-0.004	-0.034	53.945	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.014	0.011	54.221	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.023	-0.013	53.489	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.840	0.931	51.021	0.007	0.007	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.007	0.009	45.149	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.010	-0.006	45.336	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.735	-0.850	37.312	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.038	-0.028	40.721	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.810	-0.909	35.638	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.011	0.001	37.393	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.898	-0.920	36.547	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.030	-0.014	37.375	0.001	0.001	0.000	0.000	0.000	0.000
149	A	155	TYR	0	0.018	0.010	39.612	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	ASN	0	-0.016	-0.008	38.931	0.004	0.004	0.000	0.000	0.000	0.000
151	A	157	TRP	0	0.013	-0.009	42.556	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.070	-0.061	37.603	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.771	-0.872	43.788	0.013	0.013	0.000	0.000	0.000	0.000
154	A	160	SER	0	0.052	0.009	44.611	0.002	0.002	0.000	0.000	0.000	0.000
155	A	161	ILE	0	0.018	0.015	45.626	0.002	0.002	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.101	-0.059	48.614	0.002	0.002	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.038	0.013	42.751	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.009	0.012	43.239	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.822	0.913	44.652	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.924	0.968	41.255	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	167	PRO	0	-0.031	-0.002	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.788	-0.854	45.763	0.006	0.006	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.834	0.890	39.852	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.808	-0.878	44.055	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.013	0.002	39.413	0.000	0.000	0.000	0.000	0.000	0.000
166	A	172	LYN	0	-0.006	0.006	42.148	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	VAL	0	-0.021	-0.020	41.634	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	174	SER	0	0.042	0.026	37.777	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	LYS	1	0.850	0.912	36.234	0.027	0.027	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.036	0.020	41.073	0.003	0.003	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.033	-0.015	41.570	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.006	-0.004	43.680	0.003	0.003	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.021	-0.007	41.477	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.010	0.006	45.472	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	HIS	0	0.048	0.012	49.074	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.895	0.948	52.360	0.006	0.006	0.000	0.000	0.000	0.000
177	A	183	PRO	0	0.034	0.013	52.715	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	ASP	-1	-0.891	-0.946	52.028	0.007	0.007	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.037	0.011	49.190	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.030	0.026	47.387	0.001	0.001	0.000	0.000	0.000	0.000
181	A	187	HIS	0	0.004	-0.002	45.460	0.003	0.003	0.000	0.000	0.000	0.000
182	A	188	PHE	0	0.060	0.017	43.355	0.001	0.001	0.000	0.000	0.000	0.000
183	A	189	GLU	-1	-0.816	-0.885	42.567	0.010	0.010	0.000	0.000	0.000	0.000
184	A	190	PHE	0	-0.006	-0.006	42.281	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.979	-0.970	38.644	0.003	0.003	0.000	0.000	0.000	0.000
186	A	192	GLN	0	-0.011	-0.027	38.088	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	TRP	0	-0.014	-0.026	37.805	0.003	0.003	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.953	0.989	35.517	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.855	0.936	33.010	0.004	0.004	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.756	0.863	32.970	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.016	0.001	33.664	0.007	0.007	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.935	-0.978	30.612	0.044	0.044	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.014	0.009	26.772	0.008	0.008	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.901	0.938	28.706	-0.045	-0.045	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.874	0.924	29.577	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	202	ASN	0	0.001	-0.008	25.001	0.015	0.015	0.000	0.000	0.000	0.000
197	A	203	ASN	0	-0.065	-0.025	24.189	0.008	0.008	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.011	0.010	25.616	0.001	0.001	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.042	-0.013	28.318	0.001	0.001	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.919	-0.952	23.909	0.159	0.159	0.000	0.000	0.000	0.000
201	A	207	PRO	0	-0.034	-0.018	25.414	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	208	TRP	0	0.008	0.014	20.170	0.010	0.010	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.023	-0.006	19.680	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	210	PHE	0	-0.029	-0.007	17.630	0.022	0.022	0.000	0.000	0.000	0.000
205	A	211	ILE	0	0.025	0.000	14.273	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	PRO	0	-0.014	-0.002	14.348	0.019	0.019	0.000	0.000	0.000	0.000
207	A	213	THR	0	0.021	0.025	9.285	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LEU)