FMO DATABASE

FMODB ID: 229VR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2522085.682187
FMO2-HF: Nuclear repulsion	2438102.197801
FMO2-HF: Total energy	-83983.484386
FMO2-MP2: Total energy	-84235.404224

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.
-6.256	-2.292	0.393	-1.886	-2.471	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 : 0.014 / q_NPA : 0.003

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	0.013	-0.007	3.401	-1.224	1.356	0.024	-1.422	-1.182	0.004
4	A	10	LYS	1	0.939	0.971	2.570	-5.051	-3.667	0.369	-0.464	-1.289	0.005
5	A	11	THR	0	0.028	0.016	7.384	0.005	0.005	0.000	0.000	0.000	0.000
6	A	12	LYS	1	0.868	0.930	11.192	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	13	ILE	0	0.030	0.014	13.236	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.926	-0.947	17.076	0.034	0.034	0.000	0.000	0.000	0.000
9	A	15	TRP	0	0.034	0.018	17.340	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.028	0.017	21.820	0.004	0.004	0.000	0.000	0.000	0.000
11	A	17	PRO	0	-0.022	-0.012	22.294	0.014	0.014	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.031	-0.001	22.615	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.845	-0.943	23.336	0.139	0.139	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.026	-0.009	25.339	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	21	HIS	0	-0.004	-0.005	21.235	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.033	-0.014	23.550	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	CYS	0	0.009	0.030	26.968	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.008	0.010	30.331	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.834	0.920	27.512	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	26	THR	0	0.013	-0.009	30.196	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	27	PRO	0	-0.021	-0.006	30.390	0.008	0.008	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.046	-0.028	30.157	0.001	0.001	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.861	0.939	27.087	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	30	ASN	0	0.055	0.036	24.746	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	31	PHE	0	0.024	0.011	26.991	0.001	0.001	0.000	0.000	0.000	0.000
26	A	32	TYR	0	0.022	0.016	21.450	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	33	VAL	0	0.031	0.024	25.629	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.055	0.020	26.686	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.869	-0.941	24.745	0.018	0.018	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.022	-0.012	20.442	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	37	PHE	0	-0.010	-0.003	23.107	0.006	0.006	0.000	0.000	0.000	0.000
32	A	38	HIS	0	-0.015	-0.004	20.774	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	39	GLN	0	-0.047	-0.025	17.118	0.011	0.011	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.012	0.024	19.780	0.022	0.022	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.008	0.007	19.989	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.080	-0.062	21.769	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	43	PHE	0	0.029	0.017	25.008	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.877	-0.925	25.699	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.890	0.953	23.822	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.000	-0.002	27.912	0.007	0.007	0.000	0.000	0.000	0.000
41	A	47	ILE	0	-0.016	0.006	27.956	0.001	0.001	0.000	0.000	0.000	0.000
42	A	48	PRO	0	-0.043	-0.015	30.547	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.026	0.010	32.294	0.007	0.007	0.000	0.000	0.000	0.000
44	A	50	PHE	0	-0.005	-0.001	35.077	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.008	-0.008	38.173	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	SER	0	-0.019	-0.008	40.797	0.002	0.002	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.820	-0.905	35.660	0.047	0.047	0.000	0.000	0.000	0.000
48	A	54	ILE	0	-0.014	0.002	36.982	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	ASN	0	-0.029	-0.035	38.464	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	ASN	0	-0.062	-0.058	39.611	0.001	0.001	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.037	-0.015	35.604	0.002	0.002	0.000	0.000	0.000	0.000
52	A	58	PRO	0	-0.022	-0.016	35.504	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.014	-0.018	38.570	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.036	0.017	34.734	0.003	0.003	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.009	-0.035	37.551	0.002	0.002	0.000	0.000	0.000	0.000
56	A	62	GLY	0	-0.029	-0.006	39.828	0.001	0.001	0.000	0.000	0.000	0.000
57	A	63	ILE	0	-0.076	-0.036	33.166	0.004	0.004	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.000	-0.027	29.507	0.003	0.003	0.000	0.000	0.000	0.000
59	A	65	ASN	0	-0.016	-0.001	35.745	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.069	0.022	36.150	0.000	0.000	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.016	0.015	33.123	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	68	ALA	0	-0.006	-0.009	36.450	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.869	-0.903	38.042	0.006	0.006	0.000	0.000	0.000	0.000
64	A	70	HIS	0	-0.044	-0.017	35.857	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.010	-0.002	32.491	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.874	0.941	36.380	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	73	HIS	0	0.033	0.026	33.649	0.004	0.004	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.013	0.014	32.175	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.005	0.011	33.989	0.002	0.002	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.010	0.014	30.477	0.001	0.001	0.000	0.000	0.000	0.000
71	A	77	VAL	0	0.049	0.031	31.254	0.000	0.000	0.000	0.000	0.000	0.000
72	A	78	ASN	0	0.027	0.003	29.170	0.004	0.004	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.062	-0.056	25.566	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	TYR	0	0.012	0.010	23.044	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	PRO	0	-0.021	0.014	26.219	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	82	VAL	0	-0.028	-0.023	28.235	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	ASN	0	-0.003	-0.026	30.132	0.003	0.003	0.000	0.000	0.000	0.000
78	A	84	GLN	0	0.017	0.015	30.451	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	85	ILE	0	0.000	0.000	32.478	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	ASN	0	0.032	0.004	34.523	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.002	-0.004	36.342	0.005	0.005	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.025	-0.008	39.239	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	89	GLY	0	0.044	0.013	42.000	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	LYS	1	0.823	0.907	45.351	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	91	ILE	0	0.013	0.012	49.123	0.001	0.001	0.000	0.000	0.000	0.000
86	A	92	VAL	0	-0.043	-0.025	50.756	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.003	0.001	53.060	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	GLU	-1	-0.724	-0.844	53.655	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.020	-0.011	55.386	0.000	0.000	0.000	0.000	0.000	0.000
90	A	96	TYR	0	0.031	0.003	55.897	0.000	0.000	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.884	0.933	55.998	0.004	0.004	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.793	-0.863	57.029	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.764	0.889	54.073	0.014	0.014	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.872	-0.918	59.049	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.032	-0.024	55.634	0.000	0.000	0.000	0.000	0.000	0.000
96	A	102	ASN	0	-0.023	-0.023	60.131	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	GLY	0	0.003	0.012	60.452	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.068	-0.031	55.622	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.833	-0.920	58.840	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	106	GLU	-1	-0.818	-0.881	53.229	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	107	SER	0	-0.041	-0.046	55.584	0.001	0.001	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.087	-0.070	49.799	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.043	-0.026	52.327	0.001	0.001	0.000	0.000	0.000	0.000
104	A	110	ILE	0	-0.018	-0.001	51.201	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.017	-0.016	49.242	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	VAL	0	-0.014	-0.003	49.306	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ILE	0	0.012	0.021	45.019	0.000	0.000	0.000	0.000	0.000	0.000
108	A	114	SER	0	-0.021	-0.056	46.209	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.731	-0.860	41.185	0.021	0.021	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.087	-0.042	44.406	0.002	0.002	0.000	0.000	0.000	0.000
111	A	117	ILE	0	0.004	0.016	40.574	0.001	0.001	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.035	0.017	42.442	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.002	-0.016	43.353	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.826	-0.903	44.214	0.022	0.022	0.000	0.000	0.000	0.000
115	A	121	SER	0	0.003	0.037	43.978	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	122	LYS	1	0.902	0.951	45.057	-0.020	-0.020	0.000	0.000	0.000	0.000
117	A	123	ILE	0	0.056	0.047	42.317	0.001	0.001	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.783	0.858	46.107	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.000	0.002	44.716	0.000	0.000	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.845	0.891	46.457	0.010	0.010	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.007	0.013	46.218	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	SER	0	0.047	-0.014	48.515	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.003	-0.044	50.640	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.880	-0.900	50.677	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	131	GLN	0	0.069	0.032	44.528	0.002	0.002	0.000	0.000	0.000	0.000
126	A	132	PHE	0	-0.019	-0.017	48.944	0.001	0.001	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.946	0.970	51.289	0.018	0.018	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.943	-0.966	48.989	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.045	-0.005	46.485	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.010	-0.003	49.267	0.002	0.002	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.093	-0.042	49.753	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	THR	0	-0.018	-0.023	53.866	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	139	LEU	0	0.004	0.012	56.426	0.001	0.001	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.787	-0.886	59.391	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.825	0.909	59.535	0.002	0.002	0.000	0.000	0.000	0.000
136	A	142	LYS	1	0.816	0.910	59.624	0.004	0.004	0.000	0.000	0.000	0.000
137	A	143	ASN	0	0.017	-0.028	53.946	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	TYR	0	0.008	0.012	54.178	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.017	-0.010	53.542	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.837	0.929	51.432	0.005	0.005	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.012	0.006	45.660	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	VAL	0	-0.023	-0.016	45.535	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.738	-0.841	37.637	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.027	-0.015	40.807	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.790	-0.899	35.758	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.011	0.011	37.674	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.877	-0.911	36.413	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	154	ILE	0	-0.045	-0.027	37.388	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	TYR	0	0.019	0.011	39.810	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	ASN	0	0.009	0.010	38.880	0.004	0.004	0.000	0.000	0.000	0.000
151	A	157	TRP	0	0.007	-0.010	42.682	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.048	-0.052	37.672	0.003	0.003	0.000	0.000	0.000	0.000
153	A	159	ASP	-1	-0.790	-0.879	43.840	0.014	0.014	0.000	0.000	0.000	0.000
154	A	160	SER	0	0.068	0.026	44.604	0.002	0.002	0.000	0.000	0.000	0.000
155	A	161	ILE	0	0.005	0.017	45.606	0.001	0.001	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.080	-0.056	48.684	0.002	0.002	0.000	0.000	0.000	0.000
157	A	163	VAL	0	0.020	0.004	42.515	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	SER	0	0.008	0.007	43.062	0.001	0.001	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.817	0.911	44.300	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.890	0.953	41.185	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	167	PRO	0	-0.027	0.008	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	ASP	-1	-0.782	-0.863	45.399	0.008	0.008	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.814	0.883	39.422	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	170	GLU	-1	-0.809	-0.871	44.124	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.010	-0.002	39.220	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	LYN	0	-0.009	0.000	41.681	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	173	VAL	0	-0.037	-0.015	41.579	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	174	SER	0	0.061	0.027	38.007	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	LYS	1	0.839	0.905	36.331	0.020	0.020	0.000	0.000	0.000	0.000
170	A	176	ILE	0	0.034	0.018	41.267	0.003	0.003	0.000	0.000	0.000	0.000
171	A	177	THR	0	-0.038	-0.029	41.851	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.007	0.000	43.911	0.003	0.003	0.000	0.000	0.000	0.000
173	A	179	LEU	0	-0.008	0.009	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	SER	0	-0.008	-0.014	45.817	0.000	0.000	0.000	0.000	0.000	0.000
175	A	181	HIS	0	0.029	0.014	49.506	0.002	0.002	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.860	0.917	52.519	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	PRO	0	0.037	0.020	53.069	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	ASP	-1	-0.822	-0.907	52.000	0.010	0.010	0.000	0.000	0.000	0.000
179	A	185	GLY	0	0.000	-0.019	49.133	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.033	0.030	47.365	0.001	0.001	0.000	0.000	0.000	0.000
181	A	187	HIS	0	-0.007	0.005	45.540	0.004	0.004	0.000	0.000	0.000	0.000
182	A	188	PHE	0	0.064	0.028	43.298	0.001	0.001	0.000	0.000	0.000	0.000
183	A	189	GLU	-1	-0.835	-0.899	42.684	0.014	0.014	0.000	0.000	0.000	0.000
184	A	190	PHE	0	0.003	-0.006	42.438	0.003	0.003	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.916	-0.951	38.623	0.009	0.009	0.000	0.000	0.000	0.000
186	A	192	GLN	0	-0.017	-0.020	38.085	0.003	0.003	0.000	0.000	0.000	0.000
187	A	193	TRP	0	-0.025	-0.036	37.893	0.003	0.003	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.858	0.916	35.418	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.820	0.903	33.523	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.776	0.889	32.857	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.015	-0.002	33.333	0.008	0.008	0.000	0.000	0.000	0.000
192	A	198	GLU	-1	-0.873	-0.927	30.775	0.053	0.053	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.025	0.021	26.750	0.008	0.008	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.895	0.933	28.430	-0.048	-0.048	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.888	0.924	29.266	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	202	ASN	0	-0.001	0.000	24.910	0.015	0.015	0.000	0.000	0.000	0.000
197	A	203	ASN	0	-0.056	-0.023	24.065	0.006	0.006	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.016	0.003	25.576	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.043	-0.012	28.149	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	206	GLU	-1	-0.908	-0.946	23.540	0.173	0.173	0.000	0.000	0.000	0.000
201	A	207	PRO	0	-0.034	-0.011	25.381	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	208	TRP	0	0.011	0.010	20.235	0.010	0.010	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.015	-0.002	19.340	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	210	PHE	0	-0.016	-0.002	17.045	0.018	0.018	0.000	0.000	0.000	0.000
205	A	211	ILE	0	0.055	0.015	14.159	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	212	PRO	0	0.016	0.012	13.992	0.046	0.046	0.000	0.000	0.000	0.000
207	A	213	THR	0	-0.032	0.002	9.071	0.164	0.164	0.000	0.000	0.000	0.000

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