FMO DATABASE

FMODB ID: 85R3Y

Calculation Name: 4F8T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F8T

Chain ID: A

ChEMBL ID:

UniProt ID: O00478

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2075994.543252
FMO2-HF: Nuclear repulsion	1995270.088082
FMO2-HF: Total energy	-80724.45517
FMO2-MP2: Total energy	-80957.785753

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:1:GLN)

Summations of interaction energy for fragment #1(A:1: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.
-6.96	-1.541	0.829	-3.015	-3.234	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / 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	3	SER	0	0.037	0.009	3.583	-0.220	2.793	-0.038	-1.500	-1.476	0.008
4	A	4	VAL	0	-0.022	-0.007	6.129	-0.535	-0.535	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.026	-0.007	9.869	0.399	0.399	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.065	0.037	12.616	-0.159	-0.159	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.047	-0.029	16.313	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.007	-0.013	19.185	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.029	0.012	20.733	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	PRO	0	-0.092	-0.033	23.126	-0.021	-0.021	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.017	0.010	23.584	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.026	-0.015	26.866	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.024	0.017	30.579	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.008	-0.004	32.414	0.014	0.014	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.028	-0.038	35.485	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.026	-0.003	36.613	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.893	-0.930	34.013	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.865	-0.947	30.820	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.027	-0.018	28.247	0.010	0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.784	-0.865	24.484	-0.181	-0.181	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.033	-0.032	21.916	0.029	0.029	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.040	-0.025	19.293	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.063	-0.021	14.286	0.059	0.059	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.007	-0.010	13.540	-0.159	-0.159	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.013	0.027	7.311	0.201	0.201	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.022	0.025	6.886	0.162	0.162	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.018	-0.014	5.627	-0.298	-0.298	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.011	-0.019	8.588	-0.421	-0.421	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.021	0.002	4.403	-0.434	-0.345	-0.001	-0.025	-0.063	0.000
30	A	30	SER	0	0.005	0.000	9.369	0.224	0.224	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.051	0.006	8.932	-0.398	-0.398	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-1.010	-1.005	10.648	-0.667	-0.667	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.013	-0.015	9.899	0.093	0.093	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.044	0.013	5.948	0.178	0.178	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.870	-0.922	11.011	-0.348	-0.348	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.051	-0.026	12.491	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.808	0.895	13.190	0.538	0.538	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.086	0.046	16.478	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.034	-0.017	18.604	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.077	0.044	21.011	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.016	-0.019	21.355	0.023	0.023	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.009	-0.028	23.709	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.033	0.022	27.329	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.849	0.939	25.030	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.049	0.066	25.556	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.000	0.001	21.100	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.007	0.005	22.681	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.004	-0.009	22.134	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.015	-0.012	17.943	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.031	0.026	16.086	0.052	0.052	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.054	0.014	16.618	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.904	-0.943	16.797	-0.521	-0.521	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.026	-0.015	18.425	0.041	0.041	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.884	0.942	20.349	0.361	0.361	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.797	-0.907	21.011	-0.328	-0.328	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.076	-0.039	21.983	0.025	0.025	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.800	-0.914	24.457	-0.135	-0.135	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.846	-0.925	26.500	-0.165	-0.165	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.821	0.916	18.757	0.298	0.298	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.011	0.000	24.412	0.026	0.026	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.028	-0.054	26.592	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.051	0.022	28.596	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.035	-0.015	30.062	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.015	-0.012	27.705	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.836	0.928	29.493	0.111	0.111	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.007	0.008	30.012	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.807	0.897	30.595	0.070	0.070	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.029	-0.021	25.929	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.010	0.019	25.361	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.034	-0.015	18.548	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.028	-0.006	21.424	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.950	0.955	15.656	0.643	0.643	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.848	-0.917	19.118	-0.396	-0.396	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.073	-0.035	18.650	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.034	0.018	13.870	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.006	0.005	13.569	-0.164	-0.164	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.027	-0.014	13.676	-0.090	-0.090	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.055	0.030	11.705	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.879	0.941	12.389	0.485	0.485	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.029	0.017	15.580	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.032	-0.017	17.122	0.054	0.054	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.010	0.028	20.206	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.888	0.926	22.303	0.203	0.203	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.042	-0.026	25.945	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.006	-0.005	28.441	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.056	-0.026	31.897	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.008	0.017	30.921	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.025	0.013	33.450	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.069	0.019	33.769	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.017	-0.016	33.484	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.795	-0.870	29.849	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.032	0.017	28.881	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.007	0.004	27.662	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.933	0.964	22.398	-0.254	-0.254	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.006	-0.035	21.106	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.072	-0.030	16.165	0.045	0.045	0.000	0.000	0.000	0.000
97	A	98	TYR	0	0.001	-0.016	12.153	0.097	0.097	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.040	0.016	9.021	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.002	-0.006	8.595	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.928	-0.970	5.454	-2.747	-2.747	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.036	0.027	6.938	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.898	-0.954	9.002	-0.435	-0.435	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.048	-0.014	3.059	-2.683	-0.366	0.868	-1.490	-1.695	-0.018
104	A	105	TYR	0	-0.020	-0.030	6.693	-0.132	-0.132	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.892	-0.913	5.756	1.304	1.304	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.916	0.941	8.129	-0.592	-0.592	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.005	0.007	11.581	0.234	0.234	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.034	-0.024	13.878	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.025	0.008	17.525	0.012	0.012	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.968	-0.994	20.354	0.169	0.169	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.023	0.028	23.948	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.876	0.935	27.052	-0.122	-0.122	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.047	0.024	30.311	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.020	-0.010	33.442	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.008	-0.005	36.803	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.003	-0.009	40.183	0.007	0.007	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.064	0.000	43.196	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.039	0.017	46.332	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.864	-0.929	49.778	0.012	0.012	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.057	-0.030	51.369	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.011	0.020	54.595	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.005	-0.015	57.431	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.937	-0.962	59.930	0.020	0.020	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.007	-0.009	62.451	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.912	0.958	61.493	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.023	0.003	65.997	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.086	-0.040	68.156	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.921	-0.978	64.765	0.035	0.035	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.887	-0.944	67.212	0.039	0.039	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.035	-0.008	69.556	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.048	-0.021	68.576	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.001	0.006	66.724	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.017	0.017	61.769	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.026	-0.020	61.481	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.820	-0.886	57.297	0.031	0.031	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.093	-0.007	54.032	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.890	0.926	53.734	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.003	0.013	49.875	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.024	-0.019	48.709	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.069	0.014	45.118	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	TRP	0	-0.011	0.032	43.369	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.023	0.028	34.115	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.018	0.004	36.148	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.037	-0.013	38.530	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.044	0.001	40.749	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	GLN	0	-0.003	-0.005	43.239	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.024	0.003	45.220	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	LYS	1	0.930	0.982	49.019	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.037	0.000	51.682	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.028	-0.014	54.269	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.754	-0.865	56.306	0.045	0.045	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.010	-0.013	58.374	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.891	0.950	59.671	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.060	-0.024	56.083	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.969	-0.976	54.791	0.068	0.068	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.033	-0.021	50.816	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ILE	0	0.005	0.003	55.151	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.078	-0.052	55.442	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.001	-0.002	54.224	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.013	0.008	54.848	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.931	-0.963	47.916	0.058	0.058	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.027	-0.011	52.519	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	PRO	0	-0.022	-0.023	49.438	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.012	0.017	44.043	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.005	-0.005	46.991	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.019	-0.007	42.621	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.805	-0.906	43.572	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.019	-0.016	43.601	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.050	-0.026	40.510	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLY	0	-0.007	0.001	39.518	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.095	-0.037	40.077	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.007	0.000	38.733	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.052	-0.014	44.530	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	VAL	0	-0.014	-0.012	46.692	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.037	0.002	49.475	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.028	0.023	52.555	0.003	0.003	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.020	0.017	54.419	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.001	0.006	57.386	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.001	0.001	59.875	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.051	-0.009	63.513	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.941	0.951	63.572	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.013	0.022	67.806	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.019	-0.005	68.601	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.041	-0.024	66.111	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.037	0.024	67.668	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.019	0.021	64.289	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLY	0	-0.001	0.011	63.966	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	VAL	0	0.004	0.007	59.819	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	SER	0	-0.005	-0.010	56.131	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	ILE	0	0.014	-0.017	49.094	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.040	0.013	46.835	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.929	0.971	41.526	-0.066	-0.066	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.031	0.017	38.989	0.010	0.010	0.000	0.000	0.000	0.000
194	A	196	SER	0	-0.033	-0.039	38.433	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	LEU	0	-0.012	0.001	32.470	0.006	0.006	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.028	0.002	35.874	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	GLY	0	-0.029	0.001	38.244	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.055	-0.023	40.508	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.903	-0.970	43.344	0.052	0.052	0.000	0.000	0.000	0.000
200	A	202	LYS	1	0.797	0.895	46.594	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	203	THR	0	-0.031	-0.022	49.681	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ALA	0	0.040	0.036	52.989	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.011	-0.011	56.642	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.006	0.008	59.602	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	SER	0	-0.024	-0.045	62.993	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.013	-0.006	66.156	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.005	0.002	69.206	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.837	-0.945	72.891	0.025	0.025	0.000	0.000	0.000	0.000
209	A	211	PRO	0	-0.060	-0.036	74.935	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	PHE	0	-0.020	0.005	72.734	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.023	0.027	68.392	0.000	0.000	0.000	0.000	0.000	0.000

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