FMO DATABASE

FMODB ID: JQGQ9

Calculation Name: 3HU5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q72G28

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	190
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1913731.564892
FMO2-HF: Nuclear repulsion	1841797.602285
FMO2-HF: Total energy	-71933.962607
FMO2-MP2: Total energy	-72136.528047

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:6:ASN)

Summations of interaction energy for fragment #1(A:6: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.
-2.567	-0.913	-0.019	-0.669	-0.966	0.003

Interaction energy analysis for fragmet #1(A:6:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.068 / q_NPA : -0.050

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	8	THR	0	-0.027	0.000	3.701	-5.440	-3.786	-0.019	-0.669	-0.966	0.003
4	A	9	VAL	0	0.018	0.006	6.200	1.241	1.241	0.000	0.000	0.000	0.000
5	A	10	ALA	0	-0.014	-0.004	8.940	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.010	-0.003	12.602	0.156	0.156	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.001	0.013	15.396	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	13	ILE	0	-0.044	-0.027	18.777	0.041	0.041	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.004	-0.013	21.574	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.732	-0.884	24.526	-0.151	-0.151	0.000	0.000	0.000	0.000
11	A	16	MET	0	-0.072	-0.019	25.822	0.024	0.024	0.000	0.000	0.000	0.000
12	A	17	GLN	0	-0.033	-0.037	28.512	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	18	ASN	0	0.051	0.005	31.840	0.012	0.012	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.819	-0.923	35.260	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.054	-0.026	32.046	0.015	0.015	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.015	-0.001	30.936	0.008	0.008	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.019	-0.003	33.932	0.006	0.006	0.000	0.000	0.000	0.000
18	A	23	PRO	0	0.052	-0.003	37.031	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.036	-0.012	39.622	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.016	0.030	38.620	0.002	0.002	0.000	0.000	0.000	0.000
21	A	26	PRO	0	-0.005	0.002	39.965	0.006	0.006	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.070	-0.051	37.067	0.008	0.008	0.000	0.000	0.000	0.000
23	A	28	CYS	0	-0.042	0.011	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.040	-0.019	31.648	0.013	0.013	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.760	-0.875	34.087	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	31	GLY	0	-0.062	-0.034	32.017	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.041	0.025	29.872	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	33	MET	0	0.006	0.015	29.911	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.005	-0.008	31.320	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.035	-0.026	25.840	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	36	VAL	0	0.015	0.009	25.904	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.015	-0.002	25.879	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.037	0.041	21.496	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	39	ILE	0	0.005	-0.009	21.510	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.020	0.011	21.327	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	41	GLY	0	-0.005	-0.002	21.042	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.008	-0.003	15.280	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.011	-0.010	16.711	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.047	-0.023	17.661	-0.093	-0.093	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.862	0.916	11.909	0.587	0.587	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.032	0.003	12.963	-0.158	-0.158	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.767	0.847	13.090	0.404	0.404	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.062	-0.022	14.501	-0.082	-0.082	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.932	-0.966	9.204	-1.775	-1.775	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.052	-0.004	9.111	-0.545	-0.545	0.000	0.000	0.000	0.000
46	A	51	TRP	0	-0.014	-0.018	7.554	0.092	0.092	0.000	0.000	0.000	0.000
47	A	52	MET	0	-0.039	-0.011	10.796	0.197	0.197	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.041	0.018	13.175	0.084	0.084	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.023	-0.014	16.191	0.036	0.036	0.000	0.000	0.000	0.000
50	A	55	HIS	1	0.841	0.921	19.289	0.526	0.526	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.011	0.005	21.973	0.007	0.007	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.035	0.022	24.565	0.015	0.015	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.760	0.863	28.320	0.120	0.120	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.044	0.001	31.780	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.053	-0.002	34.008	0.000	0.000	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.907	0.934	35.477	0.128	0.128	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.020	-0.005	39.583	0.005	0.005	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.846	-0.919	42.759	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.042	0.022	42.197	0.006	0.006	0.000	0.000	0.000	0.000
60	A	65	SER	0	-0.076	-0.029	41.730	0.002	0.002	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.814	-0.899	36.529	-0.120	-0.120	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.045	0.040	37.113	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.799	-0.907	34.008	-0.075	-0.075	0.000	0.000	0.000	0.000
64	A	69	LYS	1	1.045	1.004	38.322	0.024	0.024	0.000	0.000	0.000	0.000
65	A	70	SER	0	-0.091	-0.046	38.914	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.914	0.939	34.454	0.077	0.077	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.907	-0.932	41.639	-0.057	-0.057	0.000	0.000	0.000	0.000
68	A	73	HIS	0	-0.004	-0.009	43.697	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.039	-0.025	41.616	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.042	-0.001	39.455	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	LEU	0	-0.046	-0.013	45.610	0.000	0.000	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.977	-0.960	49.401	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	78	GLY	0	-0.003	0.012	47.411	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	GLY	0	-0.003	-0.040	44.563	0.003	0.003	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.042	0.021	42.597	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.051	-0.020	35.743	0.000	0.000	0.000	0.000	0.000	0.000
77	A	82	CYS	0	-0.066	-0.034	34.607	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	83	VAL	0	0.027	0.031	36.369	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.000	-0.011	36.009	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.009	0.001	36.057	0.007	0.007	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.054	-0.037	37.548	0.002	0.002	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.077	0.021	37.394	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.028	0.032	37.124	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.039	-0.016	34.435	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.907	-0.932	32.956	-0.204	-0.204	0.000	0.000	0.000	0.000
86	A	91	ILE	0	-0.062	-0.034	26.239	0.007	0.007	0.000	0.000	0.000	0.000
87	A	92	VAL	0	0.014	0.004	29.433	0.004	0.004	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.027	0.013	29.769	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.075	-0.032	28.794	0.013	0.013	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.049	-0.035	24.010	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	96	GLU	-1	-0.824	-0.904	25.553	-0.316	-0.316	0.000	0.000	0.000	0.000
92	A	97	PRO	0	-0.051	-0.037	23.244	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.000	0.011	20.992	0.029	0.029	0.000	0.000	0.000	0.000
94	A	99	SER	0	0.012	-0.015	22.282	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	100	GLY	0	-0.014	-0.002	19.660	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.773	-0.837	18.186	-0.737	-0.737	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.003	0.004	18.981	0.043	0.043	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.011	-0.012	20.860	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	LEU	0	-0.001	0.008	22.775	0.004	0.004	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.009	-0.004	24.799	0.012	0.012	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.844	0.921	26.390	0.155	0.155	0.000	0.000	0.000	0.000
102	A	107	THR	0	0.004	-0.010	29.178	0.008	0.008	0.000	0.000	0.000	0.000
103	A	108	ARG	1	0.837	0.914	30.769	0.093	0.093	0.000	0.000	0.000	0.000
104	A	109	PHE	0	0.002	-0.026	29.048	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	110	SER	0	-0.030	-0.043	25.065	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.046	0.003	22.593	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	112	PHE	0	0.017	0.019	18.416	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	113	MET	0	-0.029	-0.010	24.459	0.008	0.008	0.000	0.000	0.000	0.000
109	A	114	GLY	0	-0.048	-0.018	28.218	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	115	THR	0	-0.030	-0.020	24.931	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	116	GLU	-1	-0.871	-0.946	23.056	-0.264	-0.264	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.028	-0.025	20.656	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.770	-0.875	18.449	-0.214	-0.214	0.000	0.000	0.000	0.000
114	A	119	MET	0	-0.072	-0.043	17.904	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.021	-0.006	18.130	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.001	-0.018	14.537	-0.146	-0.146	0.000	0.000	0.000	0.000
117	A	122	ARG	1	1.011	1.021	13.197	0.019	0.019	0.000	0.000	0.000	0.000
118	A	123	ARG	1	0.869	0.946	13.374	0.468	0.468	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.889	0.955	10.234	1.802	1.802	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.007	0.001	9.160	-0.412	-0.412	0.000	0.000	0.000	0.000
121	A	126	VAL	0	-0.073	-0.044	8.422	-0.226	-0.226	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.757	-0.864	6.176	-0.643	-0.643	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.012	0.002	7.414	0.626	0.626	0.000	0.000	0.000	0.000
124	A	129	LEU	0	-0.006	-0.006	9.817	-0.323	-0.323	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.031	-0.012	10.858	0.168	0.168	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.009	-0.002	14.493	-0.046	-0.046	0.000	0.000	0.000	0.000
127	A	132	SER	0	0.002	-0.029	18.262	0.032	0.032	0.000	0.000	0.000	0.000
128	A	133	GLY	0	0.050	0.017	20.874	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.033	-0.022	24.511	0.034	0.034	0.000	0.000	0.000	0.000
130	A	135	GLN	0	0.046	0.020	27.637	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.019	-0.073	23.679	0.008	0.008	0.000	0.000	0.000	0.000
132	A	137	PRO	0	-0.030	-0.008	27.200	0.007	0.007	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.018	0.006	29.333	0.015	0.015	0.000	0.000	0.000	0.000
134	A	139	CYM	-1	-0.774	-0.855	26.794	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.045	0.013	22.541	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	141	ARG	1	0.892	0.922	23.104	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	142	GLY	0	-0.031	-0.018	24.200	0.020	0.020	0.000	0.000	0.000	0.000
138	A	143	THR	0	0.021	0.007	20.400	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	144	ALA	0	-0.026	-0.014	19.458	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.007	-0.007	19.739	0.036	0.036	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.829	-0.873	21.820	0.019	0.019	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.017	-0.009	16.832	0.006	0.006	0.000	0.000	0.000	0.000
143	A	148	PHE	0	-0.007	-0.017	17.233	0.027	0.027	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.037	-0.014	18.344	0.054	0.054	0.000	0.000	0.000	0.000
145	A	150	LEU	0	-0.094	-0.050	18.773	0.017	0.017	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.927	-0.941	14.465	0.411	0.411	0.000	0.000	0.000	0.000
147	A	152	TYR	0	-0.129	-0.072	12.723	0.038	0.038	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.822	-0.891	9.310	1.514	1.514	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.037	-0.029	11.973	-0.225	-0.225	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.046	-0.029	11.552	0.118	0.118	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.013	-0.025	14.510	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	157	VAL	0	0.049	0.015	15.935	0.041	0.041	0.000	0.000	0.000	0.000
153	A	158	THR	0	0.004	-0.014	18.446	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.862	-0.924	21.221	-0.107	-0.107	0.000	0.000	0.000	0.000
155	A	160	ALA	0	-0.007	-0.003	20.519	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.016	0.028	21.647	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.027	0.026	24.479	0.017	0.017	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.022	0.016	28.235	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.893	0.920	31.164	0.042	0.042	0.000	0.000	0.000	0.000
160	A	165	THR	0	0.010	0.004	34.123	0.002	0.002	0.000	0.000	0.000	0.000
161	A	166	PRO	0	0.085	0.025	32.151	0.002	0.002	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.065	0.041	31.873	0.008	0.008	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.015	-0.003	31.526	0.010	0.010	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.019	0.025	28.140	0.005	0.005	0.000	0.000	0.000	0.000
165	A	170	GLU	-1	-0.940	-0.977	27.931	0.058	0.058	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.062	-0.026	28.543	0.017	0.017	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.023	-0.011	27.154	0.012	0.012	0.000	0.000	0.000	0.000
168	A	173	ILE	0	0.031	0.025	23.091	0.014	0.014	0.000	0.000	0.000	0.000
169	A	174	ASN	0	-0.040	-0.025	24.267	0.037	0.037	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.834	-0.899	25.889	0.126	0.126	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.023	-0.022	21.680	0.010	0.010	0.000	0.000	0.000	0.000
172	A	177	ARG	1	0.880	0.940	20.661	-0.147	-0.147	0.000	0.000	0.000	0.000
173	A	178	ALA	0	-0.038	0.000	21.857	0.044	0.044	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.070	-0.034	22.502	0.008	0.008	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.002	0.014	19.390	0.027	0.027	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.008	0.010	17.167	0.054	0.054	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.025	-0.007	13.886	0.037	0.037	0.000	0.000	0.000	0.000
178	A	183	CYS	0	-0.006	0.012	16.430	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.019	-0.011	15.047	0.039	0.039	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.032	0.023	18.370	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	186	LEU	0	0.059	0.023	16.226	0.012	0.012	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.056	-0.048	16.317	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.028	0.023	16.131	0.014	0.014	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.019	-0.007	11.668	0.098	0.098	0.000	0.000	0.000	0.000
185	A	190	ASP	-1	-0.803	-0.891	10.262	-0.397	-0.397	0.000	0.000	0.000	0.000
186	A	191	ASP	-1	-0.896	-0.945	9.499	0.447	0.447	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.103	-0.054	10.531	0.257	0.257	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.029	-0.026	6.483	0.360	0.360	0.000	0.000	0.000	0.000
189	A	194	ALA	0	0.016	0.026	5.384	0.710	0.710	0.000	0.000	0.000	0.000
190	A	195	ARG	1	0.902	0.974	6.623	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASN)