FMO DATABASE

FMODB ID: 828KY

Calculation Name: 4MJK-A-Xray319

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: 2021-09-07

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:

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3211955.69199
FMO2-HF: Nuclear repulsion	3117386.223654
FMO2-HF: Total energy	-94569.468336
FMO2-MP2: Total energy	-94848.728941

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.
-22.301	-13.377	13.43	-8.507	-13.848	-0.07

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 : -0.050 / q_NPA : -0.016

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	0.038	0.016	3.844	-1.713	-0.133	-0.017	-0.803	-0.760	0.004
4	A	4	TYR	0	-0.021	-0.023	6.749	0.296	0.296	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.006	0.008	10.161	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.000	-0.009	13.359	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.752	-0.842	16.190	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.037	-0.034	19.528	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.896	-0.945	22.144	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.037	-0.041	23.373	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.005	-0.001	28.009	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	TRP	0	-0.014	-0.021	31.343	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.055	0.021	29.716	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.015	-0.002	27.311	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.007	-0.020	29.370	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.005	0.001	26.505	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.968	0.967	28.431	0.071	0.071	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.019	0.017	24.302	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.010	0.024	28.849	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.039	-0.020	30.252	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.055	-0.023	27.138	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.032	0.012	30.638	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.894	0.946	25.524	0.149	0.149	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.008	25.011	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.050	0.037	26.738	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.045	0.030	28.740	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.098	-0.059	30.833	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.020	0.007	25.968	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.005	-0.007	26.883	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.022	-0.049	22.902	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.029	-0.008	21.999	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.018	0.008	21.559	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.064	0.045	16.543	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.032	0.007	17.416	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.035	-0.012	19.154	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.025	0.021	14.515	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.040	0.012	12.816	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.006	0.001	16.744	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.006	0.003	19.972	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.022	0.014	14.112	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.017	0.004	17.531	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.859	-0.938	18.697	-0.077	-0.077	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.026	-0.016	19.460	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.013	-0.002	15.030	0.017	0.017	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.015	0.003	19.579	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.903	0.938	22.633	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.954	-0.950	21.518	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.947	0.961	17.946	0.115	0.115	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.042	0.023	24.791	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.021	-0.001	25.644	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.010	0.005	25.328	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.867	-0.939	25.476	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	53	GLN	0	0.000	-0.017	25.554	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.865	0.915	26.361	0.089	0.089	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.093	0.070	24.678	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.800	0.888	20.933	0.171	0.171	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.799	-0.924	21.167	-0.196	-0.196	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.045	0.068	16.503	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.048	-0.022	16.217	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.016	0.019	16.009	-0.039	-0.039	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.873	-0.933	14.408	-0.355	-0.355	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.066	-0.042	11.772	-0.101	-0.101	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.042	0.009	11.006	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.945	-0.969	11.807	-0.652	-0.652	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.020	7.550	-0.410	-0.410	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.052	-0.006	6.708	-0.460	-0.460	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	-0.002	2.256	-1.098	-0.637	1.936	-0.474	-1.924	-0.005
68	A	68	ALA	0	0.029	0.007	6.366	0.332	0.332	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.012	0.001	9.065	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.063	0.046	12.296	0.022	0.022	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.050	-0.043	14.637	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.878	0.951	17.398	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.015	0.004	20.234	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.034	-0.016	20.435	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	ASN	0	0.025	0.005	24.224	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.035	-0.001	26.665	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.017	0.015	28.178	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.002	-0.007	27.655	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.006	0.012	30.553	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.866	0.922	31.104	0.044	0.044	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.037	-0.001	34.139	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.067	-0.023	35.270	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.756	-0.866	34.924	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.001	0.003	37.506	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.037	-0.045	40.467	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.938	0.977	38.742	0.032	0.032	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.018	0.014	40.559	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.072	-0.010	44.176	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.007	-0.018	46.690	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	NME	0	-0.031	0.006	46.973	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	ACE	0	-0.015	-0.013	51.569	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.829	-0.928	48.568	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	104	LEU	0	-0.039	-0.010	42.137	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	105	ALA	0	0.049	0.017	44.891	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	106	LYS	1	0.890	0.944	42.160	0.033	0.033	0.000	0.000	0.000	0.000
96	A	107	SER	0	-0.004	-0.012	39.546	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	108	PHE	0	-0.034	-0.013	38.580	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.919	-0.955	37.607	-0.067	-0.067	0.000	0.000	0.000	0.000
99	A	110	SER	0	0.032	0.039	38.645	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	PRO	0	0.002	-0.015	37.779	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	112	ALA	0	-0.049	-0.015	36.837	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	ARG	1	0.947	0.976	33.505	0.075	0.075	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.051	-0.001	31.004	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	115	LYS	1	0.870	0.966	30.620	0.041	0.041	0.000	0.000	0.000	0.000
105	A	116	THR	0	-0.026	-0.037	29.891	0.004	0.004	0.000	0.000	0.000	0.000
106	A	117	ILE	0	-0.005	0.011	31.540	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	118	LEU	0	-0.015	-0.011	26.770	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	119	SER	0	0.008	0.000	31.037	0.002	0.002	0.000	0.000	0.000	0.000
109	A	120	SER	0	0.004	-0.014	31.521	0.002	0.002	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.033	-0.020	30.312	0.000	0.000	0.000	0.000	0.000	0.000
111	A	122	ASN	0	-0.027	-0.017	30.620	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.903	-0.957	34.300	0.010	0.010	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.969	-0.967	29.705	0.028	0.028	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.038	0.030	30.412	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	126	PRO	0	-0.027	-0.002	28.786	0.003	0.003	0.000	0.000	0.000	0.000
116	A	127	LYS	1	0.991	0.985	24.171	-0.032	-0.032	0.000	0.000	0.000	0.000
117	A	128	ILE	0	-0.044	-0.023	20.226	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	ARG	1	0.851	0.917	16.119	-0.063	-0.063	0.000	0.000	0.000	0.000
119	A	130	TRP	0	0.002	-0.019	14.685	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	PHE	0	-0.003	0.001	8.045	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.039	-0.022	9.456	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	133	VAL	0	0.024	0.014	3.848	-0.273	0.027	0.006	-0.052	-0.254	0.000
123	A	134	PHE	0	-0.001	-0.002	4.361	-0.070	0.152	0.000	-0.053	-0.169	0.000
124	A	135	LYS	1	0.966	0.977	2.339	-2.195	-0.075	3.084	-2.685	-2.519	-0.025
125	A	136	GLU	-1	-0.893	-0.949	2.032	-9.045	-7.979	4.631	-2.767	-2.929	-0.036
126	A	137	GLU	-1	-0.964	-1.003	4.043	0.489	0.619	0.001	-0.026	-0.105	0.000
127	A	138	ALA	0	0.011	0.024	7.135	-0.132	-0.132	0.000	0.000	0.000	0.000
128	A	139	VAL	0	-0.022	-0.016	9.381	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.920	-0.959	11.750	0.023	0.023	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.842	-0.944	13.535	0.131	0.131	0.000	0.000	0.000	0.000
131	A	142	LYS	1	0.884	0.949	14.586	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	143	ILE	0	-0.031	-0.022	16.449	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.046	0.029	12.383	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	145	TRP	0	0.031	0.017	17.049	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	146	LYS	1	0.839	0.932	20.253	0.013	0.013	0.000	0.000	0.000	0.000
136	A	147	ILE	0	-0.009	0.013	17.589	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	148	HIS	0	0.034	0.014	22.076	0.007	0.007	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.727	0.853	24.676	0.096	0.096	0.000	0.000	0.000	0.000
139	A	150	ILE	0	0.054	0.040	20.979	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	151	GLY	0	0.049	0.027	24.208	0.005	0.005	0.000	0.000	0.000	0.000
141	A	152	SER	0	-0.090	-0.051	26.473	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	153	LYS	1	0.890	0.923	29.477	0.071	0.071	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.812	-0.887	31.449	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	155	SER	0	-0.012	0.015	28.117	0.005	0.005	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.925	0.957	27.767	0.034	0.034	0.000	0.000	0.000	0.000
146	A	157	VAL	0	-0.003	-0.004	23.519	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	ALA	0	0.020	0.008	25.618	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	159	VAL	0	-0.034	-0.004	19.227	0.000	0.000	0.000	0.000	0.000	0.000
149	A	160	VAL	0	-0.020	-0.018	22.242	0.007	0.007	0.000	0.000	0.000	0.000
150	A	161	ASP	-1	-0.869	-0.947	19.786	0.087	0.087	0.000	0.000	0.000	0.000
151	A	162	VAL	0	-0.066	-0.020	14.525	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.975	1.005	13.413	-0.178	-0.178	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.908	0.976	8.953	-0.343	-0.343	0.000	0.000	0.000	0.000
154	A	165	VAL	0	-0.043	-0.031	7.740	0.093	0.093	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.963	0.969	6.039	-1.218	-1.218	0.000	0.000	0.000	0.000
156	A	167	VAL	0	0.003	0.013	2.668	-0.776	-0.104	0.532	-0.258	-0.947	0.000
157	A	168	THR	0	-0.031	-0.016	4.372	0.462	0.608	0.001	-0.028	-0.119	0.000
158	A	169	GLN	0	0.009	-0.001	2.433	-3.129	-1.663	1.320	-0.699	-2.087	-0.007
159	A	170	LYS	1	0.888	0.940	5.536	-1.383	-1.353	0.000	-0.012	-0.018	0.000
160	A	171	ASP	-1	-0.931	-0.961	8.539	0.109	0.109	0.000	0.000	0.000	0.000
161	A	172	GLY	0	0.049	0.028	10.728	0.033	0.033	0.000	0.000	0.000	0.000
162	A	173	LEU	0	-0.023	-0.012	14.518	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	174	ILE	0	-0.031	-0.005	12.800	0.050	0.050	0.000	0.000	0.000	0.000
164	A	175	SER	0	0.025	0.009	16.243	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.039	-0.029	14.822	0.017	0.017	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.782	-0.899	17.186	0.082	0.082	0.000	0.000	0.000	0.000
167	A	178	TYR	0	-0.103	-0.076	14.735	-0.041	-0.041	0.000	0.000	0.000	0.000
168	A	179	SER	0	-0.047	-0.022	17.094	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	PHE	0	0.004	-0.009	15.010	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	PRO	0	-0.016	0.003	12.921	0.002	0.002	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.011	-0.028	16.093	0.020	0.020	0.000	0.000	0.000	0.000
172	A	183	GLU	-1	-0.805	-0.918	16.360	-0.195	-0.195	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.889	-0.953	17.710	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	185	GLY	0	0.008	0.008	15.141	-0.038	-0.038	0.000	0.000	0.000	0.000
175	A	186	VAL	0	-0.064	-0.023	13.896	0.031	0.031	0.000	0.000	0.000	0.000
176	A	187	GLU	-1	-0.829	-0.902	16.398	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	188	LEU	0	-0.062	-0.031	19.567	0.020	0.020	0.000	0.000	0.000	0.000
178	A	189	ARG	1	0.868	0.932	20.763	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	190	GLY	0	0.019	0.005	23.227	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	191	ILE	0	-0.064	-0.025	24.213	0.006	0.006	0.000	0.000	0.000	0.000
181	A	192	LEU	0	-0.012	-0.002	23.012	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	SER	0	0.009	-0.003	25.963	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	194	GLN	0	0.019	0.001	26.737	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	195	ARG	1	0.899	0.955	28.577	0.016	0.016	0.000	0.000	0.000	0.000
185	A	196	TRP	0	0.068	0.043	19.867	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.887	-0.946	25.886	-0.044	-0.044	0.000	0.000	0.000	0.000
187	A	198	PHE	0	-0.008	-0.012	24.466	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.768	-0.849	23.655	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.006	0.005	22.860	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	201	TYR	0	0.005	-0.033	19.964	0.003	0.003	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.020	-0.028	21.504	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	203	ASN	0	-0.028	-0.025	15.542	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.009	-0.001	13.970	0.005	0.005	0.000	0.000	0.000	0.000
194	A	205	PHE	0	-0.047	-0.012	9.827	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.888	-0.936	12.828	-0.334	-0.334	0.000	0.000	0.000	0.000
196	A	207	VAL	0	-0.027	-0.030	12.206	-0.146	-0.146	0.000	0.000	0.000	0.000
197	A	208	LYS	1	0.989	1.004	12.762	0.620	0.620	0.000	0.000	0.000	0.000
198	A	209	NME	0	0.020	0.018	14.454	0.061	0.061	0.000	0.000	0.000	0.000
199	A	216	ACE	0	0.011	-0.046	8.724	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	217	MET	0	-0.050	-0.033	9.747	-0.123	-0.123	0.000	0.000	0.000	0.000
201	A	218	SER	0	-0.021	-0.025	12.730	0.059	0.059	0.000	0.000	0.000	0.000
202	A	219	TYR	0	0.038	0.040	15.416	0.021	0.021	0.000	0.000	0.000	0.000
203	A	220	ILE	0	-0.018	-0.002	11.201	0.029	0.029	0.000	0.000	0.000	0.000
204	A	221	SER	0	-0.069	-0.042	14.637	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	222	GLY	0	0.066	0.044	14.592	-0.052	-0.052	0.000	0.000	0.000	0.000
206	A	223	LYS	1	0.779	0.911	17.271	0.277	0.277	0.000	0.000	0.000	0.000
207	A	224	LYS	1	0.914	0.932	19.183	0.262	0.262	0.000	0.000	0.000	0.000
208	A	225	ALA	0	0.014	0.016	21.379	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	226	VAL	0	-0.021	-0.001	16.286	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	227	LEU	0	0.019	0.023	19.567	0.016	0.016	0.000	0.000	0.000	0.000
211	A	228	TYR	0	0.000	-0.004	14.333	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	229	ARG	1	0.850	0.943	19.493	0.051	0.051	0.000	0.000	0.000	0.000
213	A	230	ILE	0	-0.009	-0.014	20.115	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	231	PRO	0	0.063	0.056	20.755	0.003	0.003	0.000	0.000	0.000	0.000
215	A	232	ILE	0	-0.042	-0.016	23.722	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	233	MET	0	0.031	0.026	25.318	0.004	0.004	0.000	0.000	0.000	0.000
217	A	234	THR	0	-0.034	-0.028	28.128	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	235	SER	0	0.024	0.009	30.731	0.000	0.000	0.000	0.000	0.000	0.000
219	A	236	ILE	0	0.029	0.019	29.416	0.001	0.001	0.000	0.000	0.000	0.000
220	A	237	PHE	0	-0.011	-0.013	29.350	0.004	0.004	0.000	0.000	0.000	0.000
221	A	238	SER	0	-0.050	-0.023	28.591	0.005	0.005	0.000	0.000	0.000	0.000
222	A	239	THR	0	0.041	0.027	22.569	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	240	PRO	0	-0.040	-0.012	23.827	0.007	0.007	0.000	0.000	0.000	0.000
224	A	241	GLU	-1	-0.867	-0.932	20.985	0.120	0.120	0.000	0.000	0.000	0.000
225	A	242	CYS	0	-0.096	-0.038	20.935	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	243	LEU	0	0.060	0.025	20.223	0.021	0.021	0.000	0.000	0.000	0.000
227	A	244	VAL	0	-0.012	-0.025	16.271	-0.026	-0.026	0.000	0.000	0.000	0.000
228	A	245	GLU	-1	-0.913	-0.962	16.764	0.092	0.092	0.000	0.000	0.000	0.000
229	A	246	VAL	0	-0.049	-0.016	10.954	-0.042	-0.042	0.000	0.000	0.000	0.000
230	A	247	GLY	0	0.073	0.025	11.981	0.052	0.052	0.000	0.000	0.000	0.000
231	A	248	GLY	0	0.014	0.010	12.705	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	249	ASP	-1	-0.848	-0.925	10.493	-0.455	-0.455	0.000	0.000	0.000	0.000
233	A	250	PHE	0	0.012	-0.003	9.352	-0.198	-0.198	0.000	0.000	0.000	0.000
234	A	251	LYS	1	0.893	0.952	4.978	0.189	0.189	0.000	0.000	0.000	0.000
235	A	252	ALA	0	0.026	0.022	7.875	-0.094	-0.094	0.000	0.000	0.000	0.000
236	A	253	TYR	0	-0.037	-0.054	2.859	-1.504	-0.843	1.936	-0.645	-1.952	-0.001
237	A	254	GLU	-1	-0.876	-0.938	7.267	0.218	0.218	0.000	0.000	0.000	0.000
238	A	255	ALA	0	0.002	-0.009	7.820	0.186	0.186	0.000	0.000	0.000	0.000
239	A	256	GLY	0	-0.049	-0.019	9.811	-0.095	-0.095	0.000	0.000	0.000	0.000
240	A	257	GLY	0	0.064	0.026	13.380	0.028	0.028	0.000	0.000	0.000	0.000
241	A	258	GLU	-1	-0.851	-0.892	12.041	0.109	0.109	0.000	0.000	0.000	0.000
242	A	259	VAL	0	0.060	0.022	11.171	0.089	0.089	0.000	0.000	0.000	0.000
243	A	260	VAL	0	-0.011	0.010	9.116	-0.102	-0.102	0.000	0.000	0.000	0.000
244	A	261	ILE	0	0.011	0.012	9.995	0.123	0.123	0.000	0.000	0.000	0.000
245	A	262	GLY	0	-0.001	-0.016	8.327	-0.078	-0.078	0.000	0.000	0.000	0.000
246	A	263	ARG	1	0.789	0.903	6.767	1.157	1.157	0.000	0.000	0.000	0.000
247	A	264	CYS	0	-0.006	0.040	4.806	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	265	NME	0	-0.005	0.002	4.521	-0.827	-0.757	0.000	-0.005	-0.065	0.000

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