FMO DATABASE

FMODB ID: R5GV8

Calculation Name: 4MJK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MJK

Chain ID: A

ChEMBL ID:

UniProt ID: O28407

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3190973.485333
FMO2-HF: Nuclear repulsion	3096765.355827
FMO2-HF: Total energy	-94208.129506
FMO2-MP2: Total energy	-94486.177581

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.
-22.046	-12.834	12.792	-8.259	-13.745	-0.069

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 : -0.049 / q_NPA : -0.015

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	GLY	0	0.034	0.016	3.847	-1.636	0.038	-0.023	-0.852	-0.799	0.004
4	A	4	TYR	0	-0.021	-0.023	6.785	0.257	0.257	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.008	0.008	10.202	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.000	-0.009	13.334	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.752	-0.842	16.240	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.036	-0.034	19.583	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.896	-0.944	22.199	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.035	-0.041	23.440	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.006	-0.001	28.068	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.016	-0.022	31.402	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.051	0.020	29.790	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.010	0.000	27.396	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.007	-0.021	29.436	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.009	0.004	26.571	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.964	0.966	28.495	0.070	0.070	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.022	0.019	24.369	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.010	0.023	28.912	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.044	-0.023	30.306	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.050	-0.020	27.174	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.031	0.011	30.695	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.898	0.948	25.583	0.139	0.139	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.007	25.068	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.047	0.035	26.813	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.046	0.029	28.819	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.095	-0.058	30.909	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.023	0.009	26.037	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.012	-0.010	26.929	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.021	-0.049	22.998	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.033	-0.010	22.074	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.021	0.009	21.644	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.062	0.043	16.623	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.034	0.008	17.478	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.036	-0.013	19.211	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.025	0.019	14.560	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.030	0.008	12.862	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.025	0.011	16.779	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.022	-0.005	20.002	0.013	0.013	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.018	0.010	14.111	0.016	0.016	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.026	0.010	17.535	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.869	-0.947	18.686	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.037	-0.020	19.445	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.004	-0.006	14.998	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.001	0.016	19.540	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.909	0.944	22.592	0.081	0.081	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.969	-0.959	21.464	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.939	0.954	17.949	0.132	0.132	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.030	0.017	24.770	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.020	0.000	25.588	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.013	0.018	25.299	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.871	-0.951	25.235	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.019	-0.010	24.310	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.805	0.872	25.396	0.083	0.083	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.094	0.057	24.625	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	LYN	0	-0.118	-0.068	20.757	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.800	-0.926	21.139	-0.201	-0.201	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.029	0.060	16.462	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.043	-0.022	16.196	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.010	0.016	16.016	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.873	-0.933	14.439	-0.368	-0.368	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.070	-0.044	11.757	-0.105	-0.105	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.038	0.008	11.015	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.945	-0.971	11.788	-0.636	-0.636	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.053	-0.022	7.516	-0.398	-0.398	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.050	-0.004	6.722	-0.464	-0.464	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	-0.007	2.292	-1.145	-0.644	1.802	-0.438	-1.866	-0.005
68	A	68	ALA	0	0.030	0.008	6.405	0.312	0.312	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.007	0.004	9.136	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.056	0.043	12.399	0.021	0.021	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.045	-0.041	14.657	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.873	0.949	17.411	-0.087	-0.087	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.016	0.004	20.254	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.029	-0.015	20.443	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.026	0.005	24.235	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.039	-0.002	26.668	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.017	0.016	28.195	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.007	-0.005	27.667	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.010	0.010	30.564	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.865	0.923	31.191	0.038	0.038	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.040	0.000	34.234	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.066	-0.024	35.353	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.753	-0.865	34.943	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.000	0.002	37.595	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.039	-0.046	40.534	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.942	0.980	38.847	0.027	0.027	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.014	0.012	40.580	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.077	-0.006	44.195	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.018	-0.016	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.864	-0.935	48.667	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.031	-0.022	42.212	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	105	ALA	0	0.065	0.024	44.963	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	106	LYS	1	0.885	0.941	42.241	0.031	0.031	0.000	0.000	0.000	0.000
94	A	107	SER	0	-0.006	-0.013	39.616	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.034	-0.013	38.648	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	109	ASP	-1	-0.916	-0.953	37.653	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.030	0.038	38.692	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	PRO	0	0.001	-0.016	37.846	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.049	-0.015	36.904	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	113	ARG	1	0.950	0.977	33.573	0.072	0.072	0.000	0.000	0.000	0.000
101	A	114	GLY	0	0.048	0.000	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	115	LYS	1	0.871	0.965	30.695	0.039	0.039	0.000	0.000	0.000	0.000
103	A	116	THR	0	-0.028	-0.036	29.984	0.004	0.004	0.000	0.000	0.000	0.000
104	A	117	ILE	0	-0.006	0.010	31.619	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.011	-0.009	26.850	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	SER	0	0.003	-0.002	31.101	0.002	0.002	0.000	0.000	0.000	0.000
107	A	120	SER	0	0.006	-0.013	31.525	0.002	0.002	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.035	-0.022	30.332	0.000	0.000	0.000	0.000	0.000	0.000
109	A	122	ASN	0	-0.024	-0.016	30.622	0.000	0.000	0.000	0.000	0.000	0.000
110	A	123	ASP	-1	-0.907	-0.958	34.305	0.010	0.010	0.000	0.000	0.000	0.000
111	A	124	GLU	-1	-0.968	-0.966	29.701	0.026	0.026	0.000	0.000	0.000	0.000
112	A	125	ALA	0	0.039	0.030	30.470	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	126	PRO	0	-0.030	-0.004	28.811	0.003	0.003	0.000	0.000	0.000	0.000
114	A	127	LYS	1	0.992	0.985	24.159	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	128	ILE	0	-0.041	-0.021	20.233	0.003	0.003	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.851	0.916	16.119	-0.064	-0.064	0.000	0.000	0.000	0.000
117	A	130	TRP	0	0.001	-0.018	14.761	0.004	0.004	0.000	0.000	0.000	0.000
118	A	131	PHE	0	-0.006	0.000	8.045	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.038	-0.021	9.517	0.000	0.000	0.000	0.000	0.000	0.000
120	A	133	VAL	0	0.022	0.013	3.834	-0.272	0.017	0.004	-0.049	-0.245	0.000
121	A	134	PHE	0	0.003	0.000	4.413	0.000	0.221	-0.001	-0.053	-0.166	0.000
122	A	135	LYS	1	0.967	0.975	2.348	-2.480	-0.292	2.988	-2.634	-2.543	-0.025
123	A	136	GLU	-1	-0.898	-0.952	2.043	-9.175	-8.020	4.421	-2.649	-2.928	-0.034
124	A	137	GLU	-1	-0.965	-1.003	4.043	0.411	0.536	0.000	-0.026	-0.098	0.000
125	A	138	ALA	0	0.010	0.023	7.137	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	139	VAL	0	-0.009	-0.008	9.318	0.017	0.017	0.000	0.000	0.000	0.000
127	A	140	GLU	-1	-0.925	-0.960	11.698	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.845	-0.946	13.491	0.093	0.093	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.875	0.944	14.548	0.004	0.004	0.000	0.000	0.000	0.000
130	A	143	ILE	0	-0.027	-0.019	16.414	0.002	0.002	0.000	0.000	0.000	0.000
131	A	144	LEU	0	0.054	0.032	12.383	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	145	TRP	0	0.023	0.013	17.043	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.839	0.933	20.247	0.030	0.030	0.000	0.000	0.000	0.000
134	A	147	ILE	0	-0.002	0.016	17.603	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	148	HIS	0	0.033	0.013	22.086	0.008	0.008	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.718	0.846	24.697	0.100	0.100	0.000	0.000	0.000	0.000
137	A	150	ILE	0	0.063	0.045	21.032	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	151	GLY	0	0.047	0.029	24.252	0.006	0.006	0.000	0.000	0.000	0.000
139	A	152	SER	0	-0.081	-0.048	26.521	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.964	0.964	29.514	0.072	0.072	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.809	-0.885	31.478	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	155	SER	0	-0.007	0.016	28.170	0.005	0.005	0.000	0.000	0.000	0.000
143	A	156	ARG	1	0.919	0.955	27.810	0.036	0.036	0.000	0.000	0.000	0.000
144	A	157	VAL	0	-0.009	-0.006	23.558	0.002	0.002	0.000	0.000	0.000	0.000
145	A	158	ALA	0	0.024	0.011	25.642	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	159	VAL	0	-0.027	-0.001	19.246	0.001	0.001	0.000	0.000	0.000	0.000
147	A	160	VAL	0	-0.025	-0.020	22.279	0.006	0.006	0.000	0.000	0.000	0.000
148	A	161	ASP	-1	-0.869	-0.947	19.773	0.074	0.074	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.062	-0.018	14.529	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	163	LYS	1	0.973	1.004	13.378	-0.159	-0.159	0.000	0.000	0.000	0.000
151	A	164	LYS	1	0.906	0.976	8.932	-0.271	-0.271	0.000	0.000	0.000	0.000
152	A	165	VAL	0	-0.044	-0.031	7.722	0.101	0.101	0.000	0.000	0.000	0.000
153	A	166	LYS	1	0.966	0.971	6.005	-1.201	-1.201	0.000	0.000	0.000	0.000
154	A	167	VAL	0	0.005	0.013	2.735	-0.763	-0.083	0.466	-0.231	-0.914	0.000
155	A	168	THR	0	-0.032	-0.017	4.423	0.452	0.586	-0.001	-0.025	-0.109	0.000
156	A	169	GLN	0	0.010	0.000	2.493	-3.110	-1.578	1.155	-0.683	-2.003	-0.008
157	A	170	LYS	1	0.884	0.938	5.556	-1.351	-1.324	-0.001	-0.010	-0.015	0.000
158	A	171	ASP	-1	-0.927	-0.960	8.527	0.163	0.163	0.000	0.000	0.000	0.000
159	A	172	GLY	0	0.048	0.028	10.731	0.030	0.030	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.025	-0.013	14.522	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	174	ILE	0	-0.029	-0.003	12.769	0.048	0.048	0.000	0.000	0.000	0.000
162	A	175	SER	0	0.023	0.008	16.212	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	176	THR	0	-0.034	-0.027	14.883	0.018	0.018	0.000	0.000	0.000	0.000
164	A	177	ASP	-1	-0.789	-0.902	17.254	0.093	0.093	0.000	0.000	0.000	0.000
165	A	178	TYR	0	-0.099	-0.074	14.770	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	179	SER	0	-0.044	-0.020	17.136	0.004	0.004	0.000	0.000	0.000	0.000
167	A	180	PHE	0	0.005	-0.009	15.138	0.005	0.005	0.000	0.000	0.000	0.000
168	A	181	PRO	0	-0.021	0.002	13.028	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.005	-0.028	16.220	0.021	0.021	0.000	0.000	0.000	0.000
170	A	183	GLU	-1	-0.807	-0.917	16.475	-0.173	-0.173	0.000	0.000	0.000	0.000
171	A	184	ASP	-1	-0.892	-0.955	17.703	-0.083	-0.083	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.012	0.010	15.148	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	186	VAL	0	-0.065	-0.023	13.876	0.033	0.033	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.829	-0.902	16.384	0.000	0.000	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.063	-0.032	19.547	0.020	0.020	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.868	0.931	20.747	-0.050	-0.050	0.000	0.000	0.000	0.000
177	A	190	GLY	0	0.016	0.004	23.207	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.063	-0.024	24.177	0.007	0.007	0.000	0.000	0.000	0.000
179	A	192	LEU	0	-0.012	-0.003	23.089	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	193	SER	0	0.011	-0.002	26.020	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	194	GLN	0	0.020	0.002	26.798	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	195	ARG	1	0.896	0.954	28.628	0.009	0.009	0.000	0.000	0.000	0.000
183	A	196	TRP	0	0.068	0.044	19.921	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.891	-0.947	26.001	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	198	PHE	0	-0.008	-0.013	24.580	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	GLU	-1	-0.768	-0.848	23.749	-0.072	-0.072	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.007	0.005	22.956	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	201	TYR	0	0.005	-0.032	20.046	0.003	0.003	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.019	-0.027	21.553	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	203	ASN	0	-0.028	-0.026	15.596	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	204	PRO	0	-0.007	0.001	14.019	0.004	0.004	0.000	0.000	0.000	0.000
192	A	205	PHE	0	-0.043	-0.011	9.879	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	206	GLU	-1	-0.887	-0.933	12.825	-0.326	-0.326	0.000	0.000	0.000	0.000
194	A	207	VAL	0	-0.030	-0.027	12.192	-0.138	-0.138	0.000	0.000	0.000	0.000
195	A	208	LYS	1	1.007	1.016	12.730	0.637	0.637	0.000	0.000	0.000	0.000
196	A	217	MET	0	-0.007	-0.010	8.581	0.020	0.020	0.000	0.000	0.000	0.000
197	A	218	SER	0	-0.011	-0.019	12.454	0.052	0.052	0.000	0.000	0.000	0.000
198	A	219	TYR	0	0.033	0.039	15.491	0.018	0.018	0.000	0.000	0.000	0.000
199	A	220	ILE	0	-0.017	-0.001	11.279	0.026	0.026	0.000	0.000	0.000	0.000
200	A	221	SER	0	-0.083	-0.051	14.717	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	222	GLY	0	0.069	0.046	14.631	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	223	LYS	1	0.780	0.912	17.303	0.248	0.248	0.000	0.000	0.000	0.000
203	A	224	LYS	1	0.916	0.934	19.228	0.248	0.248	0.000	0.000	0.000	0.000
204	A	225	ALA	0	0.015	0.016	21.426	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	226	VAL	0	-0.021	-0.001	16.376	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	227	LEU	0	0.018	0.023	19.651	0.013	0.013	0.000	0.000	0.000	0.000
207	A	228	TYR	0	-0.003	-0.004	14.418	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	229	ARG	1	0.857	0.945	19.610	0.033	0.033	0.000	0.000	0.000	0.000
209	A	230	ILE	0	-0.011	-0.014	20.228	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	231	PRO	0	0.064	0.056	20.795	0.001	0.001	0.000	0.000	0.000	0.000
211	A	232	ILE	0	-0.042	-0.016	23.763	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	233	MET	0	0.028	0.025	25.344	0.003	0.003	0.000	0.000	0.000	0.000
213	A	234	THR	0	-0.034	-0.029	28.161	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	235	SER	0	0.023	0.009	30.766	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	236	ILE	0	0.029	0.019	29.433	0.001	0.001	0.000	0.000	0.000	0.000
216	A	237	PHE	0	-0.013	-0.014	29.377	0.004	0.004	0.000	0.000	0.000	0.000
217	A	238	SER	0	-0.052	-0.024	28.637	0.005	0.005	0.000	0.000	0.000	0.000
218	A	239	THR	0	0.043	0.029	22.616	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	240	PRO	0	-0.038	-0.012	23.875	0.007	0.007	0.000	0.000	0.000	0.000
220	A	241	GLU	-1	-0.867	-0.932	21.050	0.130	0.130	0.000	0.000	0.000	0.000
221	A	242	CYS	0	-0.102	-0.040	21.001	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	243	LEU	0	0.062	0.026	20.187	0.021	0.021	0.000	0.000	0.000	0.000
223	A	244	VAL	0	-0.005	-0.022	16.245	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	245	GLU	-1	-0.920	-0.965	16.753	0.109	0.109	0.000	0.000	0.000	0.000
225	A	246	VAL	0	-0.045	-0.015	10.936	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	247	GLY	0	0.064	0.023	11.998	0.052	0.052	0.000	0.000	0.000	0.000
227	A	248	GLY	0	0.012	0.009	12.716	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	249	ASP	-1	-0.830	-0.940	10.524	-0.389	-0.389	0.000	0.000	0.000	0.000
229	A	250	PHE	0	-0.021	-0.012	9.344	-0.172	-0.172	0.000	0.000	0.000	0.000
230	A	251	LYS	1	0.894	0.951	4.987	0.124	0.124	0.000	0.000	0.000	0.000
231	A	252	ALA	0	0.021	0.019	7.857	-0.090	-0.090	0.000	0.000	0.000	0.000
232	A	253	TYR	0	-0.039	-0.055	2.919	-1.300	-0.758	1.983	-0.605	-1.920	-0.001
233	A	254	GLU	-1	-0.874	-0.938	7.348	0.230	0.230	0.000	0.000	0.000	0.000
234	A	255	ALA	0	0.000	-0.009	7.878	0.189	0.189	0.000	0.000	0.000	0.000
235	A	256	GLY	0	-0.049	-0.019	9.848	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	257	GLY	0	0.063	0.025	13.421	0.031	0.031	0.000	0.000	0.000	0.000
237	A	258	GLU	-1	-0.852	-0.892	12.071	0.118	0.118	0.000	0.000	0.000	0.000
238	A	259	VAL	0	0.059	0.021	11.234	0.093	0.093	0.000	0.000	0.000	0.000
239	A	260	VAL	0	-0.013	0.010	9.160	-0.104	-0.104	0.000	0.000	0.000	0.000
240	A	261	ILE	0	0.013	0.011	10.062	0.139	0.139	0.000	0.000	0.000	0.000
241	A	262	GLY	0	0.000	-0.015	8.436	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	263	ARG	1	0.797	0.908	6.833	1.070	1.070	0.000	0.000	0.000	0.000
243	A	264	CYS	0	-0.016	0.006	4.573	-0.696	-0.552	-0.001	-0.004	-0.139	0.000

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