FMO DATABASE

FMODB ID: GQ9M1

Calculation Name: 4PBO-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PBO

Chain ID: A

ChEMBL ID:

UniProt ID: G9D324

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	206
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2559268.465147
FMO2-HF: Nuclear repulsion	2477210.009195
FMO2-HF: Total energy	-82058.455952
FMO2-MP2: Total energy	-82300.100753

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:PHE )

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

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.
-5.282	-1.173	0.036	-1.791	-2.351	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.022

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].
3	A	3	ASN	0	0.082	0.065	3.667	-4.366	-0.652	0.005	-1.698	-2.020
4	A	4	LEU	0	0.063	0.027	4.768	-0.873	-0.806	0.000	-0.008	-0.058
5	A	5	SER	0	-0.006	0.021	7.009	-0.300	-0.300	0.000	0.000	0.000
6	A	6	GLY	0	0.008	0.005	6.905	0.012	0.012	0.000	0.000	0.000
7	A	7	LYS	1	0.764	0.890	3.183	-1.917	-1.589	0.031	-0.085	-0.273
8	A	8	VAL	0	0.020	0.018	9.054	0.100	0.100	0.000	0.000	0.000
9	A	9	LEU	0	-0.032	-0.015	11.246	-0.111	-0.111	0.000	0.000	0.000
10	A	10	GLN	0	-0.037	-0.035	13.459	0.004	0.004	0.000	0.000	0.000
11	A	11	PHE	0	0.029	0.016	16.006	-0.042	-0.042	0.000	0.000	0.000
12	A	12	LYS	1	0.947	0.964	17.460	0.261	0.261	0.000	0.000	0.000
13	A	13	THR	0	-0.002	-0.005	21.035	0.009	0.009	0.000	0.000	0.000
14	A	14	ALA	0	0.025	0.023	23.448	-0.004	-0.004	0.000	0.000	0.000
15	A	15	THR	0	-0.053	-0.022	22.760	-0.009	-0.009	0.000	0.000	0.000
16	A	16	ASP	-1	-0.804	-0.898	25.409	-0.090	-0.090	0.000	0.000	0.000
17	A	17	ASN	0	0.042	0.002	21.693	0.009	0.009	0.000	0.000	0.000
18	A	18	SER	0	-0.050	-0.014	18.866	-0.022	-0.022	0.000	0.000	0.000
19	A	19	TYR	0	-0.001	-0.006	18.111	0.020	0.020	0.000	0.000	0.000
20	A	20	VAL	0	0.009	0.006	13.308	-0.043	-0.043	0.000	0.000	0.000
21	A	21	LYS	1	0.929	0.986	15.122	0.011	0.011	0.000	0.000	0.000
22	A	22	LEU	0	-0.018	-0.013	13.883	-0.001	-0.001	0.000	0.000	0.000
23	A	23	TYR	0	-0.066	-0.060	12.903	-0.021	-0.021	0.000	0.000	0.000
24	A	24	PRO	0	-0.058	-0.021	15.900	0.063	0.063	0.000	0.000	0.000
25	A	25	GLU	-1	-0.841	-0.925	14.541	0.678	0.678	0.000	0.000	0.000
26	A	26	LYS	1	0.778	0.900	18.246	-0.263	-0.263	0.000	0.000	0.000
27	A	27	PRO	0	0.007	-0.009	22.013	-0.014	-0.014	0.000	0.000	0.000
28	A	28	LEU	0	0.027	0.019	22.250	0.003	0.003	0.000	0.000	0.000
29	A	29	SER	0	-0.050	-0.018	26.085	-0.020	-0.020	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.009	26.288	0.009	0.009	0.000	0.000	0.000
31	A	31	SER	0	0.016	0.013	30.439	-0.009	-0.009	0.000	0.000	0.000
32	A	32	ALA	0	0.019	-0.012	31.449	-0.008	-0.008	0.000	0.000	0.000
33	A	33	PHE	0	0.008	0.015	26.828	0.009	0.009	0.000	0.000	0.000
34	A	34	THR	0	-0.015	-0.018	25.612	-0.018	-0.018	0.000	0.000	0.000
35	A	35	LEU	0	0.016	0.020	21.444	0.021	0.021	0.000	0.000	0.000
36	A	98	CYS	0	-0.097	-0.044	21.661	-0.005	-0.005	0.000	0.000	0.000
37	A	37	MET	0	0.048	0.021	19.405	0.025	0.025	0.000	0.000	0.000
38	A	38	ARG	1	0.794	0.885	15.745	-0.060	-0.060	0.000	0.000	0.000
39	A	39	VAL	0	0.000	0.000	19.064	-0.013	-0.013	0.000	0.000	0.000
40	A	40	ALA	0	0.034	0.022	21.188	0.005	0.005	0.000	0.000	0.000
41	A	41	THR	0	-0.014	-0.036	22.318	-0.012	-0.012	0.000	0.000	0.000
42	A	42	GLU	-1	-0.878	-0.933	24.925	-0.059	-0.059	0.000	0.000	0.000
43	A	43	LEU	0	-0.045	-0.010	26.666	-0.001	-0.001	0.000	0.000	0.000
44	A	44	PRO	0	0.027	0.014	29.338	0.006	0.006	0.000	0.000	0.000
45	A	45	LEU	0	-0.035	-0.033	32.423	0.003	0.003	0.000	0.000	0.000
46	A	46	ASP	-1	-0.919	-0.950	34.255	-0.017	-0.017	0.000	0.000	0.000
47	A	47	ARG	1	0.826	0.911	27.886	0.045	0.045	0.000	0.000	0.000
48	A	48	GLU	-1	-0.916	-0.948	32.106	-0.009	-0.009	0.000	0.000	0.000
49	A	49	VAL	0	-0.011	-0.005	26.211	-0.007	-0.007	0.000	0.000	0.000
50	A	50	ILE	0	0.021	0.034	24.731	0.010	0.010	0.000	0.000	0.000
51	A	51	LEU	0	-0.079	-0.048	23.843	-0.006	-0.006	0.000	0.000	0.000
52	A	52	PHE	0	-0.004	-0.025	20.626	0.007	0.007	0.000	0.000	0.000
53	A	53	ALA	0	0.075	0.049	23.079	-0.003	-0.003	0.000	0.000	0.000
54	A	54	TYR	0	-0.069	-0.050	23.473	0.011	0.011	0.000	0.000	0.000
55	A	55	TYR	0	0.017	0.007	25.163	-0.002	-0.002	0.000	0.000	0.000
56	A	56	THR	0	-0.022	-0.020	26.395	0.005	0.005	0.000	0.000	0.000
57	A	57	PRO	0	-0.019	-0.020	28.826	-0.005	-0.005	0.000	0.000	0.000
58	A	58	ASP	-1	-0.886	-0.936	31.108	0.022	0.022	0.000	0.000	0.000
59	A	59	VAL	0	-0.060	-0.018	31.956	0.001	0.001	0.000	0.000	0.000
60	A	60	ASP	-1	-0.793	-0.900	30.511	0.021	0.021	0.000	0.000	0.000
61	A	61	GLU	-1	-0.815	-0.886	28.972	0.069	0.069	0.000	0.000	0.000
62	A	62	LEU	0	-0.043	-0.037	26.599	0.006	0.006	0.000	0.000	0.000
63	A	63	ASN	0	0.056	0.035	27.229	0.008	0.008	0.000	0.000	0.000
64	A	64	VAL	0	-0.035	-0.023	26.291	0.004	0.004	0.000	0.000	0.000
65	A	65	TRP	0	0.085	0.048	27.379	-0.006	-0.006	0.000	0.000	0.000
66	A	66	ARG	1	0.835	0.925	29.380	0.015	0.015	0.000	0.000	0.000
67	A	67	GLU	-1	-0.749	-0.853	31.026	0.006	0.006	0.000	0.000	0.000
68	A	68	ARG	1	1.022	1.008	34.410	0.006	0.006	0.000	0.000	0.000
69	A	69	ASP	-1	-0.858	-0.904	36.580	0.009	0.009	0.000	0.000	0.000
70	A	70	GLY	0	0.025	0.002	35.150	0.002	0.002	0.000	0.000	0.000
71	A	71	ARG	1	0.761	0.884	35.006	-0.013	-0.013	0.000	0.000	0.000
72	A	72	VAL	0	0.035	0.024	30.094	-0.003	-0.003	0.000	0.000	0.000
73	A	73	SER	0	-0.060	-0.052	31.963	0.004	0.004	0.000	0.000	0.000
74	A	74	LEU	0	-0.011	-0.006	29.977	0.003	0.003	0.000	0.000	0.000
75	A	75	TYR	0	-0.034	-0.028	31.615	-0.002	-0.002	0.000	0.000	0.000
76	A	76	ILE	0	-0.002	-0.009	31.757	0.006	0.006	0.000	0.000	0.000
77	A	77	GLN	0	-0.055	-0.037	33.126	-0.008	-0.008	0.000	0.000	0.000
78	A	78	SER	0	-0.024	-0.019	34.601	-0.005	-0.005	0.000	0.000	0.000
79	A	79	SER	0	0.126	0.087	34.657	0.002	0.002	0.000	0.000	0.000
80	A	80	LYS	1	0.875	0.925	36.051	-0.009	-0.009	0.000	0.000	0.000
81	A	81	ASP	-1	-0.975	-0.975	39.015	0.032	0.032	0.000	0.000	0.000
82	A	82	ALA	0	0.046	0.051	35.862	0.004	0.004	0.000	0.000	0.000
83	A	83	ALA	0	-0.015	0.011	35.769	-0.001	-0.001	0.000	0.000	0.000
84	A	84	PHE	0	0.008	-0.005	35.588	0.001	0.001	0.000	0.000	0.000
85	A	85	PHE	0	-0.006	-0.006	34.582	0.001	0.001	0.000	0.000	0.000
86	A	86	ARG	1	0.876	0.929	35.875	-0.016	-0.016	0.000	0.000	0.000
87	A	87	LEU	0	-0.041	-0.015	31.494	0.001	0.001	0.000	0.000	0.000
88	A	88	PRO	0	-0.015	-0.021	33.053	-0.004	-0.004	0.000	0.000	0.000
89	A	89	PRO	0	0.012	0.008	32.532	0.002	0.002	0.000	0.000	0.000
90	A	90	LEU	0	0.032	0.027	26.538	0.002	0.002	0.000	0.000	0.000
91	A	91	SER	0	-0.017	-0.018	27.552	-0.005	-0.005	0.000	0.000	0.000
92	A	92	THR	0	0.044	0.007	25.612	0.002	0.002	0.000	0.000	0.000
93	A	93	LEU	0	-0.043	-0.011	24.283	-0.002	-0.002	0.000	0.000	0.000
94	A	94	GLN	0	-0.003	-0.006	18.977	-0.003	-0.003	0.000	0.000	0.000
95	A	95	THR	0	-0.012	0.003	23.018	0.004	0.004	0.000	0.000	0.000
96	A	96	HIS	0	-0.021	-0.004	21.119	-0.001	-0.001	0.000	0.000	0.000
97	A	97	LEU	0	0.011	0.003	23.561	-0.005	-0.005	0.000	0.000	0.000
98	A	99	VAL	0	0.027	0.017	26.355	-0.013	-0.013	0.000	0.000	0.000
99	A	100	ALA	0	-0.016	-0.005	27.939	0.014	0.014	0.000	0.000	0.000
100	A	101	TRP	0	-0.018	-0.021	30.453	-0.007	-0.007	0.000	0.000	0.000
101	A	102	GLU	-1	-0.871	-0.931	32.572	0.097	0.097	0.000	0.000	0.000
102	A	103	SER	0	-0.005	-0.015	35.270	-0.009	-0.009	0.000	0.000	0.000
103	A	104	ALA	0	0.000	0.001	37.335	-0.006	-0.006	0.000	0.000	0.000
104	A	105	THR	0	-0.036	-0.031	39.307	-0.006	-0.006	0.000	0.000	0.000
105	A	106	GLY	0	0.049	0.014	38.512	-0.005	-0.005	0.000	0.000	0.000
106	A	107	LEU	0	-0.067	-0.002	38.307	-0.004	-0.004	0.000	0.000	0.000
107	A	108	THR	0	0.023	0.006	33.729	0.006	0.006	0.000	0.000	0.000
108	A	109	ALA	0	-0.040	-0.022	33.709	-0.006	-0.006	0.000	0.000	0.000
109	A	110	PHE	0	0.094	0.039	28.702	0.006	0.006	0.000	0.000	0.000
110	A	111	TRP	0	-0.075	-0.053	28.700	-0.001	-0.001	0.000	0.000	0.000
111	A	112	MET	0	0.058	0.037	28.383	0.001	0.001	0.000	0.000	0.000
112	A	113	ASP	-1	-0.847	-0.917	26.476	0.059	0.059	0.000	0.000	0.000
113	A	114	GLY	0	-0.004	-0.003	27.930	0.000	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.817	0.899	29.302	-0.056	-0.056	0.000	0.000	0.000
115	A	116	ARG	1	0.912	0.971	32.447	-0.068	-0.068	0.000	0.000	0.000
116	A	117	SER	0	0.010	0.018	34.143	-0.004	-0.004	0.000	0.000	0.000
117	A	118	LEU	0	-0.021	-0.029	36.240	0.004	0.004	0.000	0.000	0.000
118	A	119	HIS	0	0.024	0.005	36.344	0.000	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.032	-0.019	38.647	-0.005	-0.005	0.000	0.000	0.000
120	A	121	VAL	0	-0.016	-0.010	39.414	0.004	0.004	0.000	0.000	0.000
121	A	122	TYR	0	-0.014	-0.047	34.957	-0.002	-0.002	0.000	0.000	0.000
122	A	123	ARG	1	0.896	0.966	36.927	-0.038	-0.038	0.000	0.000	0.000
123	A	124	LYS	1	0.973	0.977	38.802	-0.048	-0.048	0.000	0.000	0.000
124	A	125	GLY	0	-0.045	-0.022	40.292	-0.004	-0.004	0.000	0.000	0.000
125	A	126	TYR	0	-0.016	0.016	36.954	-0.001	-0.001	0.000	0.000	0.000
126	A	127	SER	0	-0.026	-0.013	34.838	0.006	0.006	0.000	0.000	0.000
127	A	128	ILE	0	-0.008	0.007	28.570	-0.006	-0.006	0.000	0.000	0.000
128	A	129	ARG	1	0.894	0.933	31.293	-0.049	-0.049	0.000	0.000	0.000
129	A	130	SER	0	-0.006	0.018	27.049	-0.002	-0.002	0.000	0.000	0.000
130	A	131	GLY	0	0.015	-0.002	25.809	-0.009	-0.009	0.000	0.000	0.000
131	A	132	GLY	0	0.051	0.031	25.604	-0.010	-0.010	0.000	0.000	0.000
132	A	133	THR	0	-0.087	-0.056	20.172	0.012	0.012	0.000	0.000	0.000
133	A	134	VAL	0	-0.010	0.002	19.454	-0.007	-0.007	0.000	0.000	0.000
134	A	135	VAL	0	-0.007	-0.007	19.212	-0.006	-0.006	0.000	0.000	0.000
135	A	136	LEU	0	-0.010	0.000	16.011	0.015	0.015	0.000	0.000	0.000
136	A	137	GLY	0	0.048	0.002	19.391	-0.029	-0.029	0.000	0.000	0.000
137	A	138	GLN	0	-0.027	-0.032	21.371	0.004	0.004	0.000	0.000	0.000
138	A	139	ASP	-1	-0.801	-0.903	24.394	0.009	0.009	0.000	0.000	0.000
139	A	140	PRO	0	-0.055	-0.037	24.212	-0.007	-0.007	0.000	0.000	0.000
140	A	141	ASP	-1	-0.874	-0.931	26.604	-0.001	-0.001	0.000	0.000	0.000
141	A	142	SER	0	-0.042	-0.014	28.856	-0.005	-0.005	0.000	0.000	0.000
142	A	143	TYR	0	-0.066	-0.017	25.624	-0.005	-0.005	0.000	0.000	0.000
143	A	144	VAL	0	-0.018	-0.016	29.276	0.006	0.006	0.000	0.000	0.000
144	A	145	GLY	0	-0.047	-0.023	29.299	-0.001	-0.001	0.000	0.000	0.000
145	A	146	SER	0	-0.075	-0.038	27.065	-0.008	-0.008	0.000	0.000	0.000
146	A	147	PHE	0	-0.015	-0.007	22.773	0.007	0.007	0.000	0.000	0.000
147	A	148	ASP	-1	-0.813	-0.909	27.867	-0.042	-0.042	0.000	0.000	0.000
148	A	149	VAL	0	-0.003	-0.004	27.971	-0.001	-0.001	0.000	0.000	0.000
149	A	150	ASP	-1	-0.927	-0.949	29.169	-0.050	-0.050	0.000	0.000	0.000
150	A	151	GLN	0	-0.052	-0.039	29.809	0.004	0.004	0.000	0.000	0.000
151	A	152	SER	0	-0.048	-0.026	24.826	0.001	0.001	0.000	0.000	0.000
152	A	153	PHE	0	-0.041	-0.020	20.040	0.007	0.007	0.000	0.000	0.000
153	A	154	VAL	0	-0.014	-0.003	22.596	-0.017	-0.017	0.000	0.000	0.000
154	A	155	GLY	0	-0.013	0.003	21.319	0.018	0.018	0.000	0.000	0.000
155	A	156	GLU	-1	-0.893	-0.950	17.182	-0.146	-0.146	0.000	0.000	0.000
156	A	157	ILE	0	-0.010	-0.006	16.515	0.031	0.031	0.000	0.000	0.000
157	A	158	ALA	0	0.034	0.014	13.990	-0.025	-0.025	0.000	0.000	0.000
158	A	159	ASN	0	-0.014	-0.012	13.903	0.025	0.025	0.000	0.000	0.000
159	A	160	LEU	0	-0.007	0.012	15.328	-0.010	-0.010	0.000	0.000	0.000
160	A	161	GLN	0	-0.047	-0.030	15.480	0.053	0.053	0.000	0.000	0.000
161	A	162	MET	0	-0.013	-0.008	18.821	-0.046	-0.046	0.000	0.000	0.000
162	A	163	TRP	0	0.009	-0.004	21.363	0.026	0.026	0.000	0.000	0.000
163	A	164	ASP	-1	-0.818	-0.907	24.104	0.180	0.180	0.000	0.000	0.000
164	A	165	TYR	0	-0.009	-0.002	25.638	-0.007	-0.007	0.000	0.000	0.000
165	A	166	VAL	0	0.010	0.021	28.428	0.005	0.005	0.000	0.000	0.000
166	A	167	LEU	0	-0.017	0.002	25.015	0.000	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.026	0.014	29.574	-0.012	-0.012	0.000	0.000	0.000
168	A	169	SER	0	0.048	-0.008	30.476	0.003	0.003	0.000	0.000	0.000
169	A	170	ALA	0	-0.018	-0.003	30.805	0.001	0.001	0.000	0.000	0.000
170	A	171	GLN	0	0.046	0.022	27.430	-0.001	-0.001	0.000	0.000	0.000
171	A	172	ILE	0	0.061	0.030	26.374	0.013	0.013	0.000	0.000	0.000
172	A	173	LYS	1	0.923	0.951	26.063	-0.082	-0.082	0.000	0.000	0.000
173	A	174	ALA	0	0.001	0.016	25.782	0.000	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.001	0.003	20.767	0.015	0.015	0.000	0.000	0.000
175	A	176	TYR	0	-0.038	-0.008	21.862	0.005	0.005	0.000	0.000	0.000
176	A	177	TYR	0	-0.041	-0.035	23.327	-0.009	-0.009	0.000	0.000	0.000
177	A	178	ASN	0	-0.005	0.006	17.561	0.021	0.021	0.000	0.000	0.000
178	A	179	GLN	0	-0.040	-0.026	21.440	-0.009	-0.009	0.000	0.000	0.000
179	A	180	ASP	-1	-0.875	-0.943	21.293	0.251	0.251	0.000	0.000	0.000
180	A	181	ASN	0	-0.057	-0.029	22.232	0.022	0.022	0.000	0.000	0.000
181	A	182	ARG	1	0.887	0.965	16.346	-0.367	-0.367	0.000	0.000	0.000
182	A	183	VAL	0	-0.020	-0.009	22.032	0.020	0.020	0.000	0.000	0.000
183	A	184	LYS	1	0.960	0.970	15.481	-0.543	-0.543	0.000	0.000	0.000
184	A	185	GLY	0	0.023	0.011	18.796	-0.025	-0.025	0.000	0.000	0.000
185	A	186	ASN	0	-0.047	-0.037	18.702	0.040	0.040	0.000	0.000	0.000
186	A	187	VAL	0	-0.027	-0.008	20.742	-0.002	-0.002	0.000	0.000	0.000
187	A	188	PHE	0	0.064	0.021	16.358	0.005	0.005	0.000	0.000	0.000
188	A	189	ASP	-1	-0.757	-0.874	14.465	0.635	0.635	0.000	0.000	0.000
189	A	190	TRP	0	0.009	0.003	11.099	0.122	0.122	0.000	0.000	0.000
190	A	191	ASP	-1	-0.908	-0.969	9.836	0.905	0.905	0.000	0.000	0.000
191	A	192	THR	0	-0.128	-0.083	8.851	0.510	0.510	0.000	0.000	0.000
192	A	193	ILE	0	0.008	0.031	10.337	0.054	0.054	0.000	0.000	0.000
193	A	194	GLU	-1	-0.923	-0.951	9.883	0.844	0.844	0.000	0.000	0.000
194	A	195	TYR	0	-0.060	-0.045	6.783	-0.293	-0.293	0.000	0.000	0.000
195	A	196	ASP	-1	-0.843	-0.929	10.029	-0.314	-0.314	0.000	0.000	0.000
196	A	197	VAL	0	-0.056	-0.013	11.046	0.061	0.061	0.000	0.000	0.000
197	A	198	THR	0	0.012	0.015	12.935	-0.032	-0.032	0.000	0.000	0.000
198	A	199	GLY	0	0.010	0.000	16.062	0.022	0.022	0.000	0.000	0.000
199	A	200	ASN	0	-0.035	-0.026	15.865	-0.091	-0.091	0.000	0.000	0.000
200	A	201	VAL	0	-0.006	0.006	14.165	0.038	0.038	0.000	0.000	0.000
201	A	202	LEU	0	-0.026	-0.009	12.378	-0.084	-0.084	0.000	0.000	0.000
202	A	203	VAL	0	0.019	0.013	6.986	0.095	0.095	0.000	0.000	0.000
203	A	204	VAL	0	-0.050	-0.023	8.859	-0.214	-0.214	0.000	0.000	0.000
204	A	205	PRO	0	-0.012	-0.024	8.472	0.092	0.092	0.000	0.000	0.000
205	A	206	ASP	-1	-0.785	-0.872	9.816	0.035	0.035	0.000	0.000	0.000
206	A	207	ASN	-1	-0.983	-0.971	12.064	0.013	0.013	0.000	0.000	0.000

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