FMO DATABASE

FMODB ID: 7GR4K

Calculation Name: 4XPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XPU

Chain ID: A

ChEMBL ID:

UniProt ID: P68739

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptHSide
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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2428414.426251
FMO2-HF: Nuclear repulsion	2347599.259745
FMO2-HF: Total energy	-80815.166506
FMO2-MP2: Total energy	-81049.815712

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:MET)

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

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.
0.234	0.834	11.444	-3.896	-8.147	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.010

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	LEU	0	0.018	0.000	2.165	-3.029	0.442	1.789	-1.835	-3.425	-0.007
4	A	4	ALA	0	0.004	-0.011	1.803	1.822	-1.363	9.622	-2.259	-4.178	-0.004
5	A	5	SER	0	-0.005	-0.015	3.507	0.872	1.186	0.033	0.198	-0.544	0.001
6	A	6	LEU	0	0.033	0.029	5.443	0.597	0.597	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.882	0.940	6.362	0.343	0.343	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.002	0.004	7.411	0.143	0.143	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.099	0.037	9.080	0.289	0.289	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.001	0.021	10.954	0.167	0.167	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.049	-0.038	12.035	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.900	-0.926	13.534	-0.526	-0.526	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.039	0.012	15.303	0.051	0.051	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.033	-0.030	16.811	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.081	-0.055	17.524	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.025	-0.003	19.216	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.052	-0.008	21.325	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.001	0.020	23.678	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.830	0.882	23.083	0.087	0.087	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.808	-0.883	29.280	-0.081	-0.081	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.743	-0.836	32.437	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.833	0.897	29.677	0.109	0.109	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.011	0.012	34.250	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.828	-0.903	35.039	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.764	0.871	38.026	0.062	0.062	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.885	-0.919	40.509	-0.048	-0.048	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.028	-0.038	42.303	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.023	-0.010	39.456	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.813	-0.905	41.548	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.083	-0.049	39.347	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.017	0.001	37.448	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.056	0.009	33.906	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.054	-0.015	33.739	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.001	-0.009	28.988	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.812	-0.895	29.103	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.001	0.004	23.895	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.010	0.002	25.047	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.055	-0.032	19.727	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.745	-0.842	25.007	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.021	-0.002	25.671	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	0.003	25.147	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.032	-0.011	21.461	0.021	0.021	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.892	-0.932	20.687	0.113	0.113	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.017	-0.001	22.595	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.037	-0.011	21.537	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.816	0.892	23.959	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.016	0.001	26.221	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.021	0.002	28.157	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.007	28.375	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.001	-0.009	32.982	0.003	0.003	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.026	0.021	36.091	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.023	-0.025	38.582	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.892	0.943	41.309	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.041	0.009	42.210	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.061	0.013	44.291	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.064	-0.065	46.456	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.032	-0.033	42.145	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.817	-0.854	44.328	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.009	0.007	40.793	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.016	-0.009	42.107	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.774	-0.847	38.307	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.008	-0.002	37.348	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.817	0.918	34.287	0.052	0.052	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.006	0.000	31.872	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.029	0.030	28.473	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.800	0.848	27.753	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.006	0.004	22.026	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.034	0.019	22.015	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.061	-0.053	17.760	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.026	0.017	15.680	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.014	0.023	10.121	-0.037	-0.037	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.076	0.050	11.640	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.005	-0.027	13.107	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.055	0.036	8.031	0.100	0.100	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.033	0.007	11.801	-0.111	-0.111	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.039	-0.028	11.708	0.051	0.051	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.022	-0.002	8.250	-0.066	-0.066	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.016	0.005	12.894	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.034	0.009	16.278	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.002	-0.012	12.455	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.832	0.925	14.757	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.863	-0.945	17.019	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.041	0.008	18.438	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.012	0.000	18.128	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.035	0.026	21.083	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.005	-0.007	23.276	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	0.007	22.527	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.021	0.006	25.280	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.006	-0.011	27.086	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.032	0.007	28.324	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.906	-0.954	27.784	-0.130	-0.130	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.069	-0.018	30.886	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.082	-0.028	32.955	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.052	-0.063	35.551	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.025	-0.013	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.847	0.921	32.499	0.093	0.093	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.036	-0.003	33.813	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.733	-0.870	35.280	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.031	-0.012	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.005	0.003	29.964	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.026	-0.020	31.855	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.034	-0.006	25.934	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.820	-0.903	29.357	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.025	0.011	25.844	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	HIS	1	0.760	0.864	23.399	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.086	0.059	23.977	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.075	0.034	22.822	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.013	0.025	23.299	0.010	0.010	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.029	-0.013	16.346	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.031	-0.016	17.594	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.800	0.892	10.796	-0.202	-0.202	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.754	0.873	16.985	-0.019	-0.019	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.056	0.027	15.659	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.052	-0.017	18.253	0.012	0.012	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.047	0.011	20.644	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.004	0.012	21.550	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.010	-0.014	21.749	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.016	0.014	15.167	0.017	0.017	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.016	-0.012	20.425	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.028	0.013	23.218	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.023	-0.009	20.092	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.058	-0.034	18.224	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.016	-0.004	22.512	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.848	-0.898	25.973	-0.138	-0.138	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.012	0.006	27.555	0.010	0.010	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.019	0.036	29.466	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.016	-0.024	27.374	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.037	-0.008	29.663	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.008	27.922	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.024	-0.013	28.750	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.016	0.014	27.812	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.783	0.859	29.774	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.965	0.973	28.428	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.939	0.980	27.021	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.038	-0.009	20.823	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.006	-0.006	22.622	0.014	0.014	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.061	0.045	24.778	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.899	0.932	27.348	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.047	0.016	30.989	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.887	-0.931	34.429	0.019	0.019	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.055	-0.034	37.646	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.000	0.013	38.360	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.024	-0.006	41.229	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.004	-0.010	43.981	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.809	-0.878	45.819	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.048	-0.041	45.058	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.005	-0.003	44.060	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.003	0.023	42.797	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.005	-0.022	38.775	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.025	0.026	37.603	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.023	0.028	34.788	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.083	-0.040	28.133	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.022	0.009	30.658	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.785	-0.907	23.939	0.046	0.046	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.817	0.906	21.294	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.037	0.025	27.058	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.775	-0.852	25.268	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.024	-0.003	29.436	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.059	-0.025	24.636	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.024	-0.034	28.357	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.007	-0.002	30.897	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.055	-0.018	32.982	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.089	0.039	35.341	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.796	0.892	38.390	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.012	-0.013	39.995	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.906	0.932	41.774	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.044	0.021	43.679	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.950	0.960	44.859	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.018	0.023	40.542	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.018	-0.006	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.022	0.028	35.689	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.030	0.003	34.227	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.016	-0.022	30.096	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.020	0.020	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.001	-0.004	27.902	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.041	0.036	27.669	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.011	0.001	26.072	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.007	-0.020	25.439	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.802	0.898	27.387	0.119	0.119	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.017	0.013	30.553	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.008	-0.017	31.205	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.002	-0.024	31.612	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.831	-0.911	33.139	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.009	-0.040	36.247	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.049	-0.016	32.876	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.022	-0.015	34.896	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.022	0.017	37.321	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.041	0.009	36.952	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.016	-0.002	35.225	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.036	-0.029	38.345	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.886	0.968	41.752	0.035	0.035	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.024	-0.004	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.052	-0.010	39.446	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.977	0.994	43.336	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.011	45.993	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.050	-0.020	42.431	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.836	0.900	34.355	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.010	0.028	34.874	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.035	0.031	36.485	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.741	-0.871	38.321	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.047	0.035	35.915	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.041	0.001	32.508	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.778	0.881	35.027	0.011	0.011	0.000	0.000	0.000	0.000
204	A	204	TRP	0	0.012	-0.013	37.888	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.006	-0.001	33.005	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.831	-0.901	32.976	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.098	-0.034	34.828	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.048	-0.005	35.170	0.003	0.003	0.000	0.000	0.000	0.000

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