FMO DATABASE

FMODB ID: NNZJQ

Calculation Name: 3UMF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UMF

Chain ID: A

ChEMBL ID:

UniProt ID: G4V9S0

Base Structure: X-ray

Registration Date: 2023-09-22

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2112388.953816
FMO2-HF: Nuclear repulsion	2034918.090602
FMO2-HF: Total energy	-77470.863214
FMO2-MP2: Total energy	-77694.716555

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:4:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-21.658	-14.908	6.49	-4.737	-8.506	0.032

Interaction energy analysis for fragmet #1(A:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.118 / q_NPA : 0.051

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	6	LEU	0	0.008	-0.011	2.044	-15.256	-11.593	5.667	-3.566	-5.765	0.033
4	A	7	ALA	0	-0.016	0.006	3.000	-3.957	-2.618	0.121	-0.510	-0.951	-0.002
5	A	8	LYS	1	0.850	0.925	4.345	-2.986	-2.791	0.000	-0.033	-0.162	0.000
6	A	9	ALA	0	-0.017	-0.012	6.408	-0.082	-0.082	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.882	0.952	8.103	-0.747	-0.747	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.002	-0.004	9.751	0.010	0.010	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.001	0.002	12.360	-0.122	-0.122	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.030	0.013	13.381	0.024	0.024	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.001	0.007	17.861	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.008	-0.001	21.501	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.072	0.022	24.425	0.009	0.009	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.025	0.026	28.182	0.000	0.000	0.000	0.000	0.000	0.000
15	A	18	PRO	0	-0.023	-0.017	30.820	0.009	0.009	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.052	0.030	33.975	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	20	SER	0	-0.038	-0.023	30.595	0.007	0.007	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.026	0.008	32.146	0.004	0.004	0.000	0.000	0.000	0.000
19	A	22	LYS	1	0.881	0.932	24.580	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.020	0.020	26.625	0.014	0.014	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.073	0.030	27.046	0.012	0.012	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.042	-0.024	27.419	0.015	0.015	0.000	0.000	0.000	0.000
23	A	26	CYS	0	-0.048	-0.029	22.896	0.016	0.016	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.892	-0.943	23.892	0.185	0.185	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.848	0.923	25.950	-0.119	-0.119	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.027	-0.015	22.405	0.007	0.007	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.019	-0.001	20.376	0.023	0.023	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.027	-0.017	22.643	0.011	0.011	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.858	0.952	25.748	-0.184	-0.184	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.027	-0.025	21.075	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.005	0.004	20.303	0.069	0.069	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.026	-0.008	17.201	0.064	0.064	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.018	0.018	12.602	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	37	HIS	0	-0.073	-0.048	15.739	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.005	0.000	12.172	0.015	0.015	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.011	-0.020	16.786	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.045	0.009	17.756	0.015	0.015	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.034	0.021	18.793	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.835	-0.900	19.884	0.157	0.157	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.020	-0.005	13.867	0.012	0.012	0.000	0.000	0.000	0.000
41	A	44	LEU	0	0.010	0.005	17.339	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.933	0.970	19.533	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.029	-0.019	17.750	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.746	-0.836	16.342	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	48	VAL	0	-0.009	-0.006	18.848	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.044	-0.022	22.319	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.023	-0.013	19.172	0.008	0.008	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.008	0.013	21.093	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.037	-0.038	19.043	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.019	-0.014	20.618	0.005	0.005	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.907	0.961	13.685	0.233	0.233	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.055	0.031	20.004	0.003	0.003	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.854	0.921	21.561	0.048	0.048	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.799	-0.881	23.237	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.015	-0.012	18.613	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.819	0.886	23.296	0.028	0.028	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.023	0.015	26.389	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	MET	0	-0.040	-0.002	24.122	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.024	-0.018	22.510	0.011	0.011	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.875	-0.909	27.918	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.759	0.843	27.961	0.097	0.097	0.000	0.000	0.000	0.000
62	A	65	GLY	0	-0.022	0.002	30.952	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.875	-0.929	27.780	-0.105	-0.105	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.039	-0.022	24.573	0.006	0.006	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.018	0.005	19.931	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.025	0.010	19.123	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.034	0.022	16.441	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.801	-0.908	14.429	-0.375	-0.375	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.001	0.005	13.636	-0.080	-0.080	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.004	-0.001	14.334	0.024	0.024	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.015	-0.001	10.901	0.076	0.076	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.002	0.004	9.683	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.004	-0.001	9.523	0.029	0.029	0.000	0.000	0.000	0.000
74	A	77	LEU	0	-0.005	-0.005	11.169	0.170	0.170	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.843	0.912	4.149	3.623	3.769	-0.001	-0.021	-0.125	0.000
76	A	79	GLU	-1	-0.962	-0.980	6.138	0.566	0.566	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.003	-0.010	7.955	0.443	0.443	0.000	0.000	0.000	0.000
78	A	81	MET	0	-0.011	-0.007	7.217	0.039	0.039	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.012	-0.007	2.434	-0.847	0.402	0.704	-0.597	-1.356	0.001
80	A	83	LYS	1	0.907	0.962	6.005	-0.666	-0.666	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.015	-0.017	9.150	-0.311	-0.311	0.000	0.000	0.000	0.000
82	A	85	VAL	0	-0.016	-0.004	5.664	-0.303	-0.303	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.840	-0.904	8.912	2.449	2.449	0.000	0.000	0.000	0.000
84	A	87	LYS	1	0.933	0.978	11.128	-0.969	-0.969	0.000	0.000	0.000	0.000
85	A	88	ASN	0	0.046	0.013	12.995	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	89	CYS	0	-0.002	0.017	10.917	0.122	0.122	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.025	-0.013	11.284	0.011	0.011	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.012	0.001	9.350	0.082	0.082	0.000	0.000	0.000	0.000
89	A	92	LEU	0	0.010	0.023	14.018	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.016	-0.020	12.752	0.034	0.034	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.789	-0.877	16.873	0.127	0.127	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.058	-0.025	20.549	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.050	-0.027	14.596	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	97	PRO	0	-0.001	0.008	16.973	0.034	0.034	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.928	0.951	18.981	0.019	0.019	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.797	-0.922	21.356	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.025	-0.001	20.259	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.803	-0.907	18.463	-0.238	-0.238	0.000	0.000	0.000	0.000
99	A	102	GLN	0	0.006	0.012	16.556	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.034	0.031	15.208	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	ILE	0	0.026	0.013	13.933	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.813	0.888	13.032	0.258	0.258	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.046	0.008	10.088	-0.171	-0.171	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.755	-0.865	9.145	-0.219	-0.219	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.851	0.931	9.073	1.014	1.014	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.862	-0.914	7.521	-2.172	-2.172	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.057	-0.016	5.304	-0.964	-0.964	0.000	0.000	0.000	0.000
108	A	111	CYS	0	0.017	-0.005	4.515	-0.117	0.041	-0.001	-0.010	-0.147	0.000
109	A	112	PRO	0	0.006	0.002	7.044	0.110	0.110	0.000	0.000	0.000	0.000
110	A	113	CYS	0	-0.107	-0.023	10.527	0.135	0.135	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.002	0.001	13.033	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	115	CYS	0	-0.049	-0.028	14.569	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	116	VAL	0	0.024	0.004	17.460	0.029	0.029	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.013	0.015	20.180	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	118	ASN	0	-0.038	-0.026	23.057	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.021	-0.016	25.169	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.876	-0.939	29.043	0.025	0.025	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.023	-0.024	31.761	0.005	0.005	0.000	0.000	0.000	0.000
119	A	122	SER	0	0.030	-0.007	35.329	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.715	-0.824	38.137	0.008	0.008	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.796	-0.884	40.152	0.020	0.020	0.000	0.000	0.000	0.000
122	A	125	VAL	0	-0.054	-0.019	38.176	0.003	0.003	0.000	0.000	0.000	0.000
123	A	126	MET	0	-0.023	0.009	37.376	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	ARG	1	0.864	0.894	39.484	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.938	0.978	43.073	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.762	0.880	35.760	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.055	-0.040	37.100	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.014	0.020	41.622	0.000	0.000	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.905	0.954	44.918	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.879	0.921	45.106	-0.036	-0.036	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.050	-0.019	50.059	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.905	-0.949	52.073	0.008	0.008	0.000	0.000	0.000	0.000
133	A	136	THR	0	0.020	0.019	49.886	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.051	-0.049	51.597	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	ASN	0	0.024	-0.003	51.869	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.902	0.968	48.904	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.039	-0.028	47.468	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.742	-0.856	47.410	0.008	0.008	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.895	-0.930	46.007	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.006	0.005	43.457	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.831	-0.930	42.484	0.022	0.022	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.719	-0.855	42.754	0.002	0.002	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.005	-0.007	39.447	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.062	-0.036	37.829	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.006	0.008	37.972	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.861	0.916	38.563	0.004	0.004	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.951	0.992	33.646	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	151	PHE	0	-0.024	-0.015	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.887	0.905	34.136	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.005	-0.012	32.120	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	154	PHE	0	-0.020	-0.007	26.630	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	155	ASN	0	0.013	0.011	29.611	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.818	-0.903	30.655	-0.031	-0.031	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.038	-0.010	26.780	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.009	-0.021	25.254	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	159	LYS	1	0.818	0.911	26.110	0.020	0.020	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.013	0.009	25.553	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	VAL	0	-0.020	-0.006	20.336	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.024	0.005	22.426	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.811	-0.879	24.765	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	164	HIS	0	0.005	0.009	17.546	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	165	TYR	0	-0.030	-0.058	15.630	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	LYS	1	0.843	0.910	21.502	0.023	0.023	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.040	-0.031	24.516	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	168	GLN	0	-0.052	-0.023	16.934	0.011	0.011	0.000	0.000	0.000	0.000
166	A	169	ASN	0	-0.055	-0.025	21.107	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.860	0.936	14.631	0.049	0.049	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.048	-0.018	20.802	0.024	0.024	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.006	0.003	21.684	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	173	THR	0	-0.003	-0.008	24.845	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.065	-0.030	27.312	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.809	-0.863	29.966	0.046	0.046	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.026	0.000	31.803	0.007	0.007	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.060	-0.060	33.851	0.000	0.000	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.003	0.008	36.983	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.033	-0.003	37.851	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	VAL	0	0.066	0.016	33.255	0.003	0.003	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.825	-0.899	33.459	0.118	0.118	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.022	0.019	34.159	0.004	0.004	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.022	-0.001	30.772	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	PHE	0	0.002	0.007	27.044	0.004	0.004	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.819	-0.911	29.440	0.136	0.136	0.000	0.000	0.000	0.000
183	A	186	LYS	1	0.846	0.931	30.500	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	187	VAL	0	0.023	-0.007	25.038	0.001	0.001	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.037	-0.050	26.076	0.025	0.025	0.000	0.000	0.000	0.000
186	A	189	HIS	0	-0.084	-0.034	26.780	0.003	0.003	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.770	-0.863	26.023	0.078	0.078	0.000	0.000	0.000	0.000
188	A	191	LEU	0	0.052	0.023	20.498	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	GLN	0	-0.011	0.004	21.733	0.014	0.014	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.828	0.903	23.048	-0.079	-0.079	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.028	0.022	18.330	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	195	GLY	0	0.023	0.016	18.017	0.029	0.029	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.068	-0.032	17.539	0.048	0.048	0.000	0.000	0.000	0.000
194	A	197	LYS	1	0.954	0.975	20.134	-0.165	-0.165	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)