FMO DATABASE

FMODB ID: 76Q3K

Calculation Name: 4HUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q930K7

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	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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2090247.850731
FMO2-HF: Nuclear repulsion	2017804.419848
FMO2-HF: Total energy	-72443.430884
FMO2-MP2: Total energy	-72660.06664

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5: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.
-2.11	2.447	0.083	-1.791	-2.849	0.002

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / 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	-3	TYR	0	-0.030	-0.006	3.162	-2.447	0.168	0.023	-1.193	-1.445	0.002
4	A	-2	PHE	0	0.041	0.006	3.076	-0.722	0.390	0.044	-0.363	-0.793	0.000
5	A	-1	GLN	0	0.001	0.006	3.624	-0.897	-0.067	0.016	-0.235	-0.611	0.000
6	A	0	SER	0	-0.041	-0.013	5.917	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.053	-0.023	8.129	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	2	THR	0	0.009	0.012	9.126	0.185	0.185	0.000	0.000	0.000	0.000
9	A	3	THR	0	-0.019	-0.034	6.229	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	4	TYR	0	0.045	0.003	9.552	0.001	0.001	0.000	0.000	0.000	0.000
11	A	5	ALA	0	0.011	0.006	11.506	-0.041	-0.041	0.000	0.000	0.000	0.000
12	A	6	ILE	0	-0.030	-0.009	13.375	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	7	ILE	0	0.037	0.015	15.124	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	8	GLY	0	0.019	-0.002	18.182	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	9	ALA	0	0.000	0.001	20.417	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	10	GLY	0	0.006	0.003	23.108	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	11	ALA	0	0.026	0.004	24.675	0.003	0.003	0.000	0.000	0.000	0.000
18	A	12	ILE	0	0.038	0.017	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	13	GLY	0	0.036	0.024	21.232	0.007	0.007	0.000	0.000	0.000	0.000
20	A	14	SER	0	0.035	0.006	20.568	0.002	0.002	0.000	0.000	0.000	0.000
21	A	15	ALA	0	-0.041	-0.017	22.113	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	16	LEU	0	0.031	0.018	19.390	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	17	ALA	0	0.039	0.016	17.697	0.002	0.002	0.000	0.000	0.000	0.000
24	A	18	GLU	-1	-0.821	-0.876	18.586	0.080	0.080	0.000	0.000	0.000	0.000
25	A	19	ARG	1	0.803	0.895	21.246	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	20	PHE	0	0.008	-0.014	14.673	0.000	0.000	0.000	0.000	0.000	0.000
27	A	21	THR	0	-0.002	-0.012	17.028	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	22	ALA	0	-0.070	-0.027	17.976	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	23	ALA	0	-0.021	-0.007	19.086	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	24	GLN	0	-0.060	-0.023	16.592	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	25	ILE	0	0.001	0.013	13.588	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	26	PRO	0	-0.023	-0.012	9.183	0.004	0.004	0.000	0.000	0.000	0.000
33	A	27	ALA	0	0.005	0.004	10.521	0.038	0.038	0.000	0.000	0.000	0.000
34	A	28	ILE	0	-0.042	-0.009	7.756	-0.056	-0.056	0.000	0.000	0.000	0.000
35	A	29	ILE	0	-0.010	-0.003	10.912	0.024	0.024	0.000	0.000	0.000	0.000
36	A	30	ALA	0	0.031	0.008	14.053	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	31	ASN	0	0.009	-0.012	16.003	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	32	SER	0	0.064	0.015	19.153	0.004	0.004	0.000	0.000	0.000	0.000
39	A	33	ARG	1	0.897	0.959	21.556	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	34	GLY	0	0.084	0.058	17.684	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	35	PRO	0	0.022	0.018	14.170	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	36	ALA	0	0.034	0.017	16.333	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.067	-0.038	19.329	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	38	LEU	0	-0.020	0.001	16.827	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	39	SER	0	0.012	0.008	18.762	0.001	0.001	0.000	0.000	0.000	0.000
46	A	40	SER	0	0.013	0.005	20.164	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	41	VAL	0	-0.039	-0.010	18.248	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	42	THR	0	0.008	-0.012	15.099	0.003	0.003	0.000	0.000	0.000	0.000
49	A	43	ASP	-1	-0.917	-0.969	17.478	0.084	0.084	0.000	0.000	0.000	0.000
50	A	44	ARG	1	0.723	0.849	20.346	-0.089	-0.089	0.000	0.000	0.000	0.000
51	A	45	PHE	0	0.008	0.002	17.309	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	46	GLY	0	0.038	0.022	14.330	0.004	0.004	0.000	0.000	0.000	0.000
53	A	47	ALA	0	-0.079	-0.034	12.990	0.010	0.010	0.000	0.000	0.000	0.000
54	A	48	SER	0	-0.017	-0.004	12.508	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	49	VAL	0	-0.039	-0.011	12.213	0.005	0.005	0.000	0.000	0.000	0.000
56	A	50	LYS	1	0.922	0.963	7.689	-0.140	-0.140	0.000	0.000	0.000	0.000
57	A	51	ALA	0	0.029	0.023	11.456	0.013	0.013	0.000	0.000	0.000	0.000
58	A	52	VAL	0	-0.058	-0.031	8.384	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	53	GLU	-1	-0.840	-0.936	11.189	0.174	0.174	0.000	0.000	0.000	0.000
60	A	54	LEU	0	-0.030	-0.011	12.572	0.044	0.044	0.000	0.000	0.000	0.000
61	A	55	LYS	1	0.944	0.961	13.592	-0.225	-0.225	0.000	0.000	0.000	0.000
62	A	56	ASP	-1	-0.850	-0.904	8.458	0.433	0.433	0.000	0.000	0.000	0.000
63	A	57	ALA	0	-0.014	-0.019	10.086	0.145	0.145	0.000	0.000	0.000	0.000
64	A	58	LEU	0	-0.042	-0.033	11.983	0.035	0.035	0.000	0.000	0.000	0.000
65	A	59	GLN	0	-0.014	-0.009	9.602	0.152	0.152	0.000	0.000	0.000	0.000
66	A	60	ALA	0	-0.022	0.010	9.359	0.235	0.235	0.000	0.000	0.000	0.000
67	A	61	ASP	-1	-0.799	-0.861	9.791	1.078	1.078	0.000	0.000	0.000	0.000
68	A	62	VAL	0	-0.033	-0.012	12.267	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	63	VAL	0	0.006	0.010	13.880	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	64	ILE	0	0.003	-0.005	16.084	-0.040	-0.040	0.000	0.000	0.000	0.000
71	A	65	LEU	0	0.029	0.011	19.011	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	66	ALA	0	-0.017	-0.001	21.250	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	67	VAL	0	-0.039	-0.028	22.410	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	68	PRO	0	-0.010	-0.018	25.064	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	69	TYR	0	0.038	0.012	27.830	0.003	0.003	0.000	0.000	0.000	0.000
76	A	70	ASP	-1	-0.782	-0.864	28.998	0.107	0.107	0.000	0.000	0.000	0.000
77	A	71	SER	0	-0.040	-0.024	25.980	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	72	ILE	0	0.004	0.011	24.128	0.010	0.010	0.000	0.000	0.000	0.000
79	A	73	ALA	0	0.027	0.025	24.348	0.016	0.016	0.000	0.000	0.000	0.000
80	A	74	ASP	-1	-0.874	-0.941	25.221	0.144	0.144	0.000	0.000	0.000	0.000
81	A	75	ILE	0	-0.076	-0.027	19.877	0.009	0.009	0.000	0.000	0.000	0.000
82	A	76	VAL	0	0.006	-0.009	20.454	0.023	0.023	0.000	0.000	0.000	0.000
83	A	77	THR	0	0.006	0.004	21.148	0.015	0.015	0.000	0.000	0.000	0.000
84	A	78	GLN	0	-0.131	-0.076	19.027	0.006	0.006	0.000	0.000	0.000	0.000
85	A	79	VAL	0	-0.015	-0.001	15.871	0.018	0.018	0.000	0.000	0.000	0.000
86	A	80	SER	0	-0.008	-0.006	18.481	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	81	ASP	-1	-0.921	-0.963	18.098	0.308	0.308	0.000	0.000	0.000	0.000
88	A	82	TRP	0	0.015	0.010	16.784	0.064	0.064	0.000	0.000	0.000	0.000
89	A	83	GLY	0	-0.010	-0.016	17.257	0.016	0.016	0.000	0.000	0.000	0.000
90	A	84	GLY	0	-0.064	-0.015	15.768	0.052	0.052	0.000	0.000	0.000	0.000
91	A	85	GLN	0	-0.059	-0.033	13.214	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	86	ILE	0	-0.044	-0.021	15.883	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	87	VAL	0	0.016	0.014	17.440	0.020	0.020	0.000	0.000	0.000	0.000
94	A	88	VAL	0	-0.001	-0.016	19.246	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	89	ASP	-1	-0.730	-0.819	21.618	0.151	0.151	0.000	0.000	0.000	0.000
96	A	90	ALA	0	-0.004	-0.003	23.804	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	91	SER	0	-0.043	-0.032	25.531	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	92	ASN	0	-0.006	-0.029	28.020	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	93	ALA	0	0.033	0.032	31.828	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	94	ILE	0	-0.057	-0.026	34.173	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	95	ASP	-1	-0.783	-0.866	36.717	0.078	0.078	0.000	0.000	0.000	0.000
102	A	96	PHE	0	-0.019	-0.011	38.581	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	97	PRO	0	0.021	0.002	40.646	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	98	ALA	0	0.020	0.001	42.773	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	99	PHE	0	0.018	0.013	37.430	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	100	LYS	1	0.832	0.909	41.120	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	101	PRO	0	-0.001	-0.005	38.751	0.003	0.003	0.000	0.000	0.000	0.000
108	A	102	ARG	1	0.757	0.847	34.628	-0.095	-0.095	0.000	0.000	0.000	0.000
109	A	103	ASP	-1	-0.887	-0.941	39.360	0.070	0.070	0.000	0.000	0.000	0.000
110	A	104	LEU	0	-0.038	-0.021	35.290	0.003	0.003	0.000	0.000	0.000	0.000
111	A	105	GLY	0	0.024	0.012	39.190	0.002	0.002	0.000	0.000	0.000	0.000
112	A	106	GLY	0	-0.055	-0.029	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	107	ARG	1	0.741	0.844	34.041	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	108	LEU	0	0.004	0.013	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	109	SER	0	0.013	-0.007	30.671	0.004	0.004	0.000	0.000	0.000	0.000
116	A	110	THR	0	0.000	-0.038	27.263	0.002	0.002	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.876	-0.914	28.747	0.117	0.117	0.000	0.000	0.000	0.000
118	A	112	ILE	0	0.037	0.018	30.178	0.007	0.007	0.000	0.000	0.000	0.000
119	A	113	VAL	0	-0.013	-0.007	24.970	0.005	0.005	0.000	0.000	0.000	0.000
120	A	114	SER	0	-0.018	-0.038	25.724	0.016	0.016	0.000	0.000	0.000	0.000
121	A	115	GLU	-1	-0.876	-0.901	26.107	0.133	0.133	0.000	0.000	0.000	0.000
122	A	116	LEU	0	-0.045	-0.015	25.893	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	117	VAL	0	-0.036	-0.004	21.264	0.013	0.013	0.000	0.000	0.000	0.000
124	A	118	PRO	0	0.030	0.015	22.419	0.010	0.010	0.000	0.000	0.000	0.000
125	A	119	GLY	0	0.051	0.012	20.656	0.020	0.020	0.000	0.000	0.000	0.000
126	A	120	ALA	0	-0.008	0.012	19.450	0.022	0.022	0.000	0.000	0.000	0.000
127	A	121	LYS	1	0.789	0.881	20.151	-0.286	-0.286	0.000	0.000	0.000	0.000
128	A	122	VAL	0	-0.019	-0.010	21.381	0.018	0.018	0.000	0.000	0.000	0.000
129	A	123	VAL	0	-0.023	-0.016	23.146	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	124	LYS	1	0.816	0.910	24.524	-0.124	-0.124	0.000	0.000	0.000	0.000
131	A	125	ALA	0	0.042	0.016	24.335	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	126	PHE	0	0.056	0.014	21.466	0.004	0.004	0.000	0.000	0.000	0.000
133	A	127	ASN	0	-0.023	-0.010	26.468	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	128	THR	0	-0.012	0.007	29.037	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	129	LEU	0	0.024	0.017	28.843	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	130	PRO	0	0.013	0.002	30.008	0.004	0.004	0.000	0.000	0.000	0.000
137	A	131	ALA	0	0.036	0.014	27.817	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	132	ALA	0	0.016	0.008	28.411	0.001	0.001	0.000	0.000	0.000	0.000
139	A	133	VAL	0	-0.049	-0.024	30.667	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	134	LEU	0	-0.006	0.005	24.161	0.000	0.000	0.000	0.000	0.000	0.000
141	A	135	ALA	0	0.045	0.012	25.576	0.003	0.003	0.000	0.000	0.000	0.000
142	A	136	ALA	0	-0.033	-0.003	26.621	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	137	ASP	-1	-0.799	-0.896	26.729	0.076	0.076	0.000	0.000	0.000	0.000
144	A	138	PRO	0	-0.003	0.019	26.304	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	139	ASP	-1	-0.811	-0.889	29.425	0.052	0.052	0.000	0.000	0.000	0.000
146	A	140	LYS	1	0.779	0.869	31.444	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	141	GLY	0	0.009	0.016	34.683	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	142	THR	0	-0.080	-0.055	36.551	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	143	GLY	0	0.060	0.032	35.327	0.000	0.000	0.000	0.000	0.000	0.000
150	A	144	SER	0	-0.004	0.009	29.595	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	145	ARG	1	0.821	0.895	30.496	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	146	VAL	0	-0.012	-0.004	30.532	0.005	0.005	0.000	0.000	0.000	0.000
153	A	147	LEU	0	-0.028	-0.012	25.712	0.001	0.001	0.000	0.000	0.000	0.000
154	A	148	PHE	0	0.020	-0.003	29.423	0.002	0.002	0.000	0.000	0.000	0.000
155	A	149	LEU	0	-0.044	-0.010	25.529	0.007	0.007	0.000	0.000	0.000	0.000
156	A	150	SER	0	0.049	0.033	28.340	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	151	GLY	0	0.060	0.026	27.189	0.012	0.012	0.000	0.000	0.000	0.000
158	A	152	ASN	0	-0.004	0.004	28.068	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	153	HIS	0	0.047	0.027	24.805	0.004	0.004	0.000	0.000	0.000	0.000
160	A	154	SER	0	0.052	0.027	25.542	0.013	0.013	0.000	0.000	0.000	0.000
161	A	155	ASP	-1	-0.821	-0.898	22.136	0.216	0.216	0.000	0.000	0.000	0.000
162	A	156	ALA	0	0.086	0.045	21.339	0.009	0.009	0.000	0.000	0.000	0.000
163	A	157	ASN	0	-0.047	-0.043	22.326	0.014	0.014	0.000	0.000	0.000	0.000
164	A	158	ARG	1	0.845	0.927	22.255	-0.169	-0.169	0.000	0.000	0.000	0.000
165	A	159	GLN	0	0.052	0.023	17.144	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	160	VAL	0	0.014	0.012	20.083	0.004	0.004	0.000	0.000	0.000	0.000
167	A	161	ALA	0	-0.003	-0.007	21.721	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	162	GLU	-1	-0.832	-0.911	20.407	0.174	0.174	0.000	0.000	0.000	0.000
169	A	163	LEU	0	0.011	0.028	17.123	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	164	ILE	0	-0.026	-0.028	20.127	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	165	SER	0	-0.044	-0.040	23.503	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	166	SER	0	-0.051	-0.025	19.261	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	167	LEU	0	-0.042	-0.015	18.774	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	168	GLY	0	0.029	0.019	21.972	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	169	PHE	0	-0.040	-0.032	24.575	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	170	ALA	0	0.019	0.006	27.435	0.001	0.001	0.000	0.000	0.000	0.000
177	A	171	PRO	0	-0.005	0.012	27.045	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	172	VAL	0	-0.049	-0.042	29.117	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	173	ASP	-1	-0.802	-0.901	29.359	0.127	0.127	0.000	0.000	0.000	0.000
180	A	174	LEU	0	-0.055	-0.024	31.027	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	175	GLY	0	-0.002	0.009	32.030	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	176	THR	0	0.025	-0.005	31.439	0.007	0.007	0.000	0.000	0.000	0.000
183	A	177	LEU	0	0.034	0.013	28.633	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	178	ALA	0	0.002	-0.003	32.610	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	179	ALA	0	-0.014	0.007	35.683	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	180	SER	0	0.015	-0.017	32.272	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	181	GLY	0	0.056	0.034	35.457	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	182	PRO	0	-0.047	-0.039	36.927	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	183	ILE	0	-0.025	-0.026	36.742	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	184	GLN	0	0.015	-0.003	29.416	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	185	GLN	0	0.052	0.042	33.706	0.010	0.010	0.000	0.000	0.000	0.000
192	A	186	PHE	0	0.045	-0.004	34.971	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	187	GLY	0	-0.006	-0.005	36.501	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	188	ARG	1	0.847	0.954	38.209	-0.076	-0.076	0.000	0.000	0.000	0.000
195	A	189	PRO	0	0.026	-0.004	39.149	0.002	0.002	0.000	0.000	0.000	0.000
196	A	190	LEU	0	0.015	0.020	36.069	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	191	VAL	0	-0.037	-0.010	34.349	0.003	0.003	0.000	0.000	0.000	0.000
198	A	192	ALA	0	-0.050	-0.028	34.965	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	193	LEU	0	-0.014	0.013	36.418	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	194	ASN	0	-0.019	-0.016	35.696	0.003	0.003	0.000	0.000	0.000	0.000
201	A	195	LEU	0	0.006	0.004	36.318	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	196	LEU	0	-0.010	0.003	34.897	0.004	0.004	0.000	0.000	0.000	0.000
203	A	197	LYS	1	0.911	0.959	32.206	-0.078	-0.078	0.000	0.000	0.000	0.000
204	A	198	ASP	-1	-0.911	-0.944	35.173	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)