FMO DATABASE

FMODB ID: LJV59

Calculation Name: 4REG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4REG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U333

Base Structure: X-ray

Registration Date: 2023-03-14

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	279
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3769910.684832
FMO2-HF: Nuclear repulsion	3662567.574527
FMO2-HF: Total energy	-107343.110304
FMO2-MP2: Total energy	-107662.469169

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.
-28.776	-19.382	14.349	-9.886	-13.859	-0.042

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 : -0.017 / q_NPA : -0.007

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	VAL	0	-0.026	0.048	3.836	-0.597	1.490	-0.021	-0.999	-1.066	0.002
4	A	4	ARG	1	0.761	0.904	6.301	-0.943	-0.943	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.037	0.005	9.991	0.016	0.016	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.031	-0.026	12.793	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.068	0.032	16.372	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.751	0.868	19.394	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.008	-0.001	21.935	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.976	1.006	24.450	-0.144	-0.144	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.061	-0.013	27.872	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.076	0.009	30.149	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.031	0.042	33.175	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.903	0.944	32.599	-0.151	-0.151	0.000	0.000	0.000	0.000
15	A	29	ILE	0	0.034	0.019	27.380	0.003	0.003	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.038	-0.027	28.747	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	31	LYS	1	0.926	0.957	29.427	-0.154	-0.154	0.000	0.000	0.000	0.000
18	A	32	THR	0	-0.052	-0.023	30.485	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	33	LYS	1	0.885	0.928	32.681	-0.108	-0.108	0.000	0.000	0.000	0.000
20	A	34	VAL	0	-0.010	-0.004	29.176	0.005	0.005	0.000	0.000	0.000	0.000
21	A	35	THR	0	0.016	0.027	32.447	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.043	-0.018	29.132	0.010	0.010	0.000	0.000	0.000	0.000
23	A	37	ARG	1	0.999	1.008	28.885	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	38	THR	0	-0.084	-0.056	30.451	0.010	0.010	0.000	0.000	0.000	0.000
25	A	39	GLU	-1	-0.896	-0.949	29.127	0.065	0.065	0.000	0.000	0.000	0.000
26	A	40	ASN	0	-0.029	-0.005	33.537	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	41	GLY	0	0.048	0.019	36.909	0.000	0.000	0.000	0.000	0.000	0.000
28	A	42	TRP	0	-0.053	-0.035	33.305	0.005	0.005	0.000	0.000	0.000	0.000
29	A	43	THR	0	0.048	0.027	36.790	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	44	VAL	0	-0.061	-0.035	35.162	0.006	0.006	0.000	0.000	0.000	0.000
31	A	45	VAL	0	0.035	0.014	34.876	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.853	-0.927	34.953	0.119	0.119	0.000	0.000	0.000	0.000
33	A	47	VAL	0	-0.005	-0.005	31.778	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	48	PRO	0	-0.025	-0.010	33.238	0.006	0.006	0.000	0.000	0.000	0.000
35	A	49	ALA	0	0.023	0.009	28.133	0.003	0.003	0.000	0.000	0.000	0.000
36	A	50	ILE	0	-0.004	-0.005	25.532	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	51	THR	0	0.026	0.022	24.896	0.024	0.024	0.000	0.000	0.000	0.000
38	A	52	GLY	0	0.103	0.048	20.792	0.004	0.004	0.000	0.000	0.000	0.000
39	A	53	ASN	0	-0.061	-0.054	20.212	0.064	0.064	0.000	0.000	0.000	0.000
40	A	54	MET	0	0.000	0.027	21.673	0.006	0.006	0.000	0.000	0.000	0.000
41	A	55	LEU	0	0.075	0.034	17.945	0.009	0.009	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.829	0.922	16.385	-0.567	-0.567	0.000	0.000	0.000	0.000
43	A	57	HIS	0	0.004	-0.001	17.953	0.051	0.051	0.000	0.000	0.000	0.000
44	A	58	TRP	0	0.045	0.009	19.943	0.009	0.009	0.000	0.000	0.000	0.000
45	A	59	HIS	0	0.028	0.016	10.950	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	60	PHE	0	-0.029	-0.021	15.983	0.033	0.033	0.000	0.000	0.000	0.000
47	A	61	VAL	0	0.015	-0.002	17.419	0.004	0.004	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.039	0.032	17.304	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	63	PHE	0	-0.024	-0.010	11.688	0.004	0.004	0.000	0.000	0.000	0.000
50	A	64	VAL	0	0.007	0.004	15.247	0.002	0.002	0.000	0.000	0.000	0.000
51	A	65	ASP	-1	-0.835	-0.905	18.389	0.338	0.338	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.023	-0.022	15.079	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	67	PHE	0	-0.026	-0.019	12.992	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	68	LYS	1	0.835	0.918	16.304	-0.386	-0.386	0.000	0.000	0.000	0.000
55	A	69	THR	0	-0.057	-0.017	18.684	-0.036	-0.036	0.000	0.000	0.000	0.000
56	A	70	THR	0	-0.027	-0.007	14.273	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	71	PRO	0	0.030	0.000	15.791	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	72	TYR	0	-0.006	-0.017	13.258	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	73	GLY	0	-0.002	0.033	16.954	0.023	0.023	0.000	0.000	0.000	0.000
60	A	74	VAL	0	-0.008	-0.011	18.982	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.041	-0.041	16.019	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.010	0.011	17.705	0.082	0.082	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.035	-0.041	20.517	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	78	GLU	-1	-0.788	-0.875	23.405	0.250	0.250	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.761	0.828	25.347	-0.273	-0.273	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.015	0.018	20.786	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	81	LEU	0	0.009	0.012	22.893	0.009	0.009	0.000	0.000	0.000	0.000
68	A	82	ARG	1	0.776	0.866	24.729	-0.252	-0.252	0.000	0.000	0.000	0.000
69	A	83	TYR	0	-0.049	-0.049	22.169	-0.023	-0.023	0.000	0.000	0.000	0.000
70	A	84	ASN	0	0.014	0.017	24.415	0.006	0.006	0.000	0.000	0.000	0.000
71	A	85	GLY	0	0.051	0.009	23.067	0.018	0.018	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.065	-0.031	23.775	0.003	0.003	0.000	0.000	0.000	0.000
73	A	87	ARG	1	0.817	0.930	18.980	-0.536	-0.536	0.000	0.000	0.000	0.000
74	A	88	PHE	0	0.052	0.002	22.495	0.031	0.031	0.000	0.000	0.000	0.000
75	A	89	GLY	0	0.017	0.006	26.343	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	90	GLN	0	-0.003	-0.011	29.948	0.008	0.008	0.000	0.000	0.000	0.000
77	A	91	GLY	0	0.034	0.008	31.369	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	92	GLU	-1	-0.804	-0.850	29.399	0.237	0.237	0.000	0.000	0.000	0.000
79	A	93	THR	0	0.049	0.013	29.780	0.007	0.007	0.000	0.000	0.000	0.000
80	A	94	THR	0	-0.055	-0.030	28.573	0.004	0.004	0.000	0.000	0.000	0.000
81	A	95	ALA	0	0.028	0.019	25.446	0.004	0.004	0.000	0.000	0.000	0.000
82	A	96	THR	0	0.011	0.013	27.421	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.821	0.910	20.442	-0.335	-0.335	0.000	0.000	0.000	0.000
84	A	98	ALA	0	0.025	0.006	23.733	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	99	ASN	0	-0.036	-0.030	24.233	0.001	0.001	0.000	0.000	0.000	0.000
86	A	100	GLY	0	0.051	0.046	27.094	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	101	ALA	0	-0.020	-0.007	26.463	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	102	THR	0	-0.008	-0.003	27.837	0.012	0.012	0.000	0.000	0.000	0.000
89	A	103	VAL	0	0.010	0.009	22.740	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	104	GLN	0	0.030	0.004	26.120	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	105	LEU	0	-0.014	0.001	24.193	0.026	0.026	0.000	0.000	0.000	0.000
92	A	106	ASN	0	0.049	0.010	25.822	0.005	0.005	0.000	0.000	0.000	0.000
93	A	107	ASP	-1	-0.788	-0.870	21.595	0.322	0.322	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.752	-0.858	15.906	0.611	0.611	0.000	0.000	0.000	0.000
95	A	109	ALA	0	0.005	0.010	17.079	0.059	0.059	0.000	0.000	0.000	0.000
96	A	110	THR	0	-0.015	-0.036	17.628	0.029	0.029	0.000	0.000	0.000	0.000
97	A	111	ILE	0	-0.039	-0.011	19.512	0.014	0.014	0.000	0.000	0.000	0.000
98	A	112	ILE	0	-0.011	-0.012	13.199	0.013	0.013	0.000	0.000	0.000	0.000
99	A	113	LYS	1	0.877	0.951	15.251	-0.266	-0.266	0.000	0.000	0.000	0.000
100	A	114	GLU	-1	-0.833	-0.899	16.316	0.342	0.342	0.000	0.000	0.000	0.000
101	A	115	LEU	0	-0.037	-0.018	18.266	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.083	0.036	14.280	0.053	0.053	0.000	0.000	0.000	0.000
103	A	117	ASP	-1	-0.762	-0.860	14.652	0.617	0.617	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.006	-0.013	16.453	0.015	0.015	0.000	0.000	0.000	0.000
105	A	119	ASP	-1	-0.809	-0.878	11.491	1.460	1.460	0.000	0.000	0.000	0.000
106	A	120	VAL	0	0.035	0.019	10.283	0.062	0.062	0.000	0.000	0.000	0.000
107	A	121	HIS	0	-0.006	-0.010	12.232	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.009	0.016	15.072	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	123	PHE	0	-0.020	-0.025	16.743	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	124	LEU	0	-0.026	-0.025	20.374	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	125	ALA	0	0.036	0.022	23.391	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	126	PRO	0	-0.001	0.000	25.937	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	127	LYS	1	0.914	0.978	28.473	-0.182	-0.182	0.000	0.000	0.000	0.000
114	A	128	THR	0	-0.006	-0.020	26.583	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	129	GLY	0	0.006	0.015	27.271	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	130	ARG	1	0.837	0.922	22.492	-0.246	-0.246	0.000	0.000	0.000	0.000
117	A	131	ARG	1	0.957	0.959	20.401	-0.330	-0.330	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.743	0.881	11.127	-1.077	-1.077	0.000	0.000	0.000	0.000
119	A	133	VAL	0	0.002	-0.003	14.895	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.023	-0.020	14.196	0.091	0.091	0.000	0.000	0.000	0.000
121	A	135	LEU	0	0.008	0.007	8.388	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	136	VAL	0	0.000	0.028	10.088	0.054	0.054	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.840	0.908	11.621	-0.811	-0.811	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.038	0.019	14.340	0.045	0.045	0.000	0.000	0.000	0.000
125	A	139	SER	0	-0.018	0.000	17.126	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.008	-0.016	19.845	0.012	0.012	0.000	0.000	0.000	0.000
127	A	141	ILE	0	0.010	0.015	22.132	0.004	0.004	0.000	0.000	0.000	0.000
128	A	142	LEU	0	-0.025	-0.022	24.170	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	143	PRO	0	-0.002	0.010	26.863	0.005	0.005	0.000	0.000	0.000	0.000
130	A	144	THR	0	0.016	-0.008	26.673	0.004	0.004	0.000	0.000	0.000	0.000
131	A	145	GLU	-1	-0.842	-0.880	28.500	0.083	0.083	0.000	0.000	0.000	0.000
132	A	146	ASP	-1	-0.655	-0.836	29.135	0.108	0.108	0.000	0.000	0.000	0.000
133	A	147	PHE	0	-0.056	-0.005	31.279	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	ILE	0	-0.011	-0.027	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	149	LYS	1	0.793	0.880	33.296	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.916	-0.957	34.801	0.081	0.081	0.000	0.000	0.000	0.000
137	A	151	VAL	0	-0.126	-0.051	36.887	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	GLU	-1	-0.980	-0.979	39.425	0.064	0.064	0.000	0.000	0.000	0.000
139	A	185	PHE	0	0.075	0.013	40.058	0.000	0.000	0.000	0.000	0.000	0.000
140	A	186	SER	0	0.028	0.005	38.728	0.002	0.002	0.000	0.000	0.000	0.000
141	A	187	ARG	1	0.843	0.922	38.412	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	188	GLU	-1	-0.819	-0.894	37.862	0.086	0.086	0.000	0.000	0.000	0.000
143	A	189	TYR	0	0.058	0.011	33.506	0.008	0.008	0.000	0.000	0.000	0.000
144	A	190	ALA	0	-0.096	-0.015	33.724	0.011	0.011	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.032	-0.003	33.680	0.006	0.006	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.069	0.013	32.487	0.004	0.004	0.000	0.000	0.000	0.000
147	A	193	LEU	0	-0.039	-0.010	26.915	0.011	0.011	0.000	0.000	0.000	0.000
148	A	194	TYR	0	-0.063	-0.050	26.071	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	195	GLY	0	0.084	0.054	23.246	0.009	0.009	0.000	0.000	0.000	0.000
150	A	196	PHE	0	-0.046	-0.048	16.323	0.006	0.006	0.000	0.000	0.000	0.000
151	A	197	SER	0	0.021	0.001	16.322	0.016	0.016	0.000	0.000	0.000	0.000
152	A	198	ILE	0	0.020	0.004	12.045	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	199	VAL	0	-0.026	-0.021	9.946	0.010	0.010	0.000	0.000	0.000	0.000
154	A	200	LEU	0	0.023	0.007	7.001	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	201	ASP	-1	-0.839	-0.915	6.084	0.868	0.868	0.000	0.000	0.000	0.000
156	A	202	LEU	0	0.034	0.003	3.106	-0.461	0.105	0.045	-0.125	-0.487	0.000
157	A	203	GLY	0	0.062	0.039	3.057	0.751	1.972	0.506	-0.707	-1.020	0.003
158	A	204	LEU	0	-0.047	-0.020	3.452	-0.427	-0.476	0.025	0.279	-0.256	0.000
159	A	205	VAL	0	0.016	0.015	6.347	-0.664	-0.664	0.000	0.000	0.000	0.000
160	A	206	GLY	0	0.020	0.002	7.846	0.215	0.215	0.000	0.000	0.000	0.000
161	A	207	ILE	0	-0.036	-0.002	7.818	-0.256	-0.256	0.000	0.000	0.000	0.000
162	A	208	PRO	0	-0.049	0.001	11.366	0.031	0.031	0.000	0.000	0.000	0.000
163	A	209	GLN	0	0.010	-0.032	11.990	-0.121	-0.121	0.000	0.000	0.000	0.000
164	A	210	GLY	0	-0.028	-0.005	14.555	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	211	LEU	0	-0.046	-0.022	16.567	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	212	PRO	0	0.067	0.047	12.794	0.034	0.034	0.000	0.000	0.000	0.000
167	A	213	VAL	0	0.009	-0.002	13.568	0.040	0.040	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.858	0.915	15.878	-0.260	-0.260	0.000	0.000	0.000	0.000
169	A	215	PHE	0	-0.011	-0.022	18.094	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	216	GLU	-1	-0.965	-0.942	20.831	0.029	0.029	0.000	0.000	0.000	0.000
171	A	217	GLU	-1	-0.891	-0.961	21.521	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	218	ASN	0	-0.013	-0.020	24.139	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	219	GLN	0	0.014	0.001	19.553	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	220	PRO	0	-0.043	0.000	16.516	0.023	0.023	0.000	0.000	0.000	0.000
175	A	221	ARG	1	0.976	0.987	14.259	-0.101	-0.101	0.000	0.000	0.000	0.000
176	A	222	PRO	0	0.040	0.021	9.575	0.060	0.060	0.000	0.000	0.000	0.000
177	A	223	ASN	0	-0.036	-0.017	11.956	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	224	ILE	0	-0.009	-0.010	7.057	0.140	0.140	0.000	0.000	0.000	0.000
179	A	225	VAL	0	-0.049	-0.027	11.097	-0.141	-0.141	0.000	0.000	0.000	0.000
180	A	226	ILE	0	-0.008	0.008	9.370	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	227	ASP	-1	-0.787	-0.873	10.523	0.349	0.349	0.000	0.000	0.000	0.000
182	A	228	PRO	0	0.039	0.003	7.657	0.168	0.168	0.000	0.000	0.000	0.000
183	A	229	ASN	0	-0.021	-0.034	7.476	0.048	0.048	0.000	0.000	0.000	0.000
184	A	230	GLU	-1	-0.742	-0.835	9.987	0.730	0.730	0.000	0.000	0.000	0.000
185	A	231	ARG	1	0.813	0.895	3.330	-5.492	-4.686	0.117	-0.296	-0.628	0.003
186	A	232	LYS	1	0.916	0.947	5.984	0.623	0.623	0.000	0.000	0.000	0.000
187	A	233	ALA	0	0.030	0.016	6.901	0.141	0.141	0.000	0.000	0.000	0.000
188	A	234	ARG	1	0.732	0.836	9.269	-0.962	-0.962	0.000	0.000	0.000	0.000
189	A	235	ILE	0	0.034	0.014	3.292	-1.028	-0.313	0.558	-0.238	-1.035	0.002
190	A	236	GLU	-1	-0.803	-0.886	7.021	0.206	0.206	0.000	0.000	0.000	0.000
191	A	237	SER	0	-0.037	-0.019	9.092	-0.140	-0.140	0.000	0.000	0.000	0.000
192	A	238	ALA	0	-0.031	-0.022	7.845	-0.126	-0.126	0.000	0.000	0.000	0.000
193	A	239	LEU	0	0.029	0.017	5.154	-0.101	-0.101	0.000	0.000	0.000	0.000
194	A	240	LYS	1	0.930	0.949	9.036	-0.680	-0.680	0.000	0.000	0.000	0.000
195	A	241	ALA	0	-0.024	-0.005	12.269	-0.116	-0.116	0.000	0.000	0.000	0.000
196	A	242	LEU	0	0.005	-0.015	9.696	-0.077	-0.077	0.000	0.000	0.000	0.000
197	A	243	ILE	0	0.016	0.013	13.620	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	244	PRO	0	-0.013	0.000	16.316	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	245	MET	0	-0.112	-0.029	14.350	0.009	0.009	0.000	0.000	0.000	0.000
200	A	246	LEU	0	-0.007	-0.023	15.177	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	247	SER	0	-0.033	0.006	19.027	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	248	GLY	0	0.032	0.016	21.869	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	249	TYR	0	-0.051	-0.017	24.163	0.018	0.018	0.000	0.000	0.000	0.000
204	A	260	VAL	0	-0.085	-0.073	27.774	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	261	PHE	0	0.032	0.014	21.190	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	262	LYS	1	0.879	0.952	25.372	-0.158	-0.158	0.000	0.000	0.000	0.000
207	A	263	VAL	0	0.050	0.019	19.254	0.000	0.000	0.000	0.000	0.000	0.000
208	A	264	GLU	-1	-0.855	-0.908	22.623	0.152	0.152	0.000	0.000	0.000	0.000
209	A	265	GLU	-1	-0.792	-0.876	21.386	0.146	0.146	0.000	0.000	0.000	0.000
210	A	266	LEU	0	-0.046	-0.031	14.796	0.040	0.040	0.000	0.000	0.000	0.000
211	A	267	VAL	0	0.048	0.033	14.159	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	268	ALA	0	-0.002	-0.009	10.436	0.079	0.079	0.000	0.000	0.000	0.000
213	A	269	ILE	0	-0.041	-0.027	8.918	-0.150	-0.150	0.000	0.000	0.000	0.000
214	A	270	ALA	0	0.062	-0.020	4.589	0.280	0.345	-0.001	-0.004	-0.059	0.000
215	A	271	SER	0	-0.010	0.160	1.982	4.461	1.661	8.077	-2.657	-2.620	0.010
216	A	272	GLU	-1	-0.808	-0.890	2.248	-23.147	-16.999	5.030	-5.085	-6.094	-0.062
217	A	273	GLY	0	0.037	-0.007	3.841	0.232	0.406	-0.002	0.019	-0.191	0.000
218	A	274	PRO	0	-0.031	-0.015	6.418	0.075	0.075	0.000	0.000	0.000	0.000
219	A	275	ILE	0	0.013	0.046	7.464	0.137	0.137	0.000	0.000	0.000	0.000
220	A	276	PRO	0	0.029	0.037	9.550	0.037	0.037	0.000	0.000	0.000	0.000
221	A	277	ALA	0	-0.016	-0.042	11.673	0.095	0.095	0.000	0.000	0.000	0.000
222	A	278	LEU	0	0.012	0.006	12.494	-0.036	-0.036	0.000	0.000	0.000	0.000
223	A	279	VAL	0	-0.006	0.002	15.473	0.010	0.010	0.000	0.000	0.000	0.000
224	A	280	HIS	0	-0.021	-0.014	18.803	0.020	0.020	0.000	0.000	0.000	0.000
225	A	281	GLY	0	0.084	0.045	20.061	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	282	PHE	0	-0.040	-0.036	21.642	-0.016	-0.016	0.000	0.000	0.000	0.000
227	A	283	TYR	0	0.005	0.016	23.420	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	284	GLU	-1	-0.849	-0.915	25.303	0.081	0.081	0.000	0.000	0.000	0.000
229	A	285	ASP	-1	-0.834	-0.937	25.671	0.060	0.060	0.000	0.000	0.000	0.000
230	A	286	TYR	0	-0.117	-0.075	18.987	0.005	0.005	0.000	0.000	0.000	0.000
231	A	287	ILE	0	0.007	0.007	20.708	0.002	0.002	0.000	0.000	0.000	0.000
232	A	288	GLU	-1	-0.818	-0.914	21.005	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	289	ALA	0	-0.001	-0.001	21.623	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	290	ASN	0	-0.034	-0.035	16.829	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	291	ARG	1	0.838	0.920	17.378	0.021	0.021	0.000	0.000	0.000	0.000
236	A	292	SER	0	-0.008	-0.004	19.021	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	293	ILE	0	-0.025	-0.012	15.212	-0.037	-0.037	0.000	0.000	0.000	0.000
238	A	294	ILE	0	0.012	0.010	13.395	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	295	LYS	1	0.957	0.982	15.604	0.054	0.054	0.000	0.000	0.000	0.000
240	A	296	ASN	0	0.013	-0.005	18.177	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	297	ALA	0	-0.033	-0.003	13.487	-0.032	-0.032	0.000	0.000	0.000	0.000
242	A	298	ARG	1	0.808	0.872	12.023	0.313	0.313	0.000	0.000	0.000	0.000
243	A	299	ALA	0	-0.033	0.000	15.231	-0.041	-0.041	0.000	0.000	0.000	0.000
244	A	300	LEU	0	-0.062	-0.037	16.686	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	301	GLY	0	0.004	0.015	15.393	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	302	PHE	0	-0.082	-0.032	10.343	-0.132	-0.132	0.000	0.000	0.000	0.000
247	A	303	ASN	0	0.031	0.011	7.443	0.406	0.406	0.000	0.000	0.000	0.000
248	A	304	ILE	0	-0.018	-0.021	7.667	-0.208	-0.208	0.000	0.000	0.000	0.000
249	A	305	GLU	-1	-0.756	-0.862	7.259	-0.909	-0.909	0.000	0.000	0.000	0.000
250	A	306	VAL	0	-0.008	-0.011	8.950	0.286	0.286	0.000	0.000	0.000	0.000
251	A	307	PHE	0	0.001	0.004	8.309	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	308	THR	0	-0.048	-0.026	13.413	0.031	0.031	0.000	0.000	0.000	0.000
253	A	309	TYR	0	-0.021	-0.001	16.700	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	310	ASN	0	-0.027	-0.034	19.128	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	311	VAL	0	0.020	0.015	19.153	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	312	ASP	-1	-0.822	-0.920	21.332	0.000	0.000	0.000	0.000	0.000	0.000
257	A	313	LEU	0	-0.044	0.007	16.552	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	314	GLY	0	0.047	0.005	21.037	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	315	GLU	-1	-0.853	-0.905	22.432	-0.068	-0.068	0.000	0.000	0.000	0.000
260	A	316	ASP	-1	-0.986	-1.018	21.782	-0.126	-0.126	0.000	0.000	0.000	0.000
261	A	317	ILE	0	-0.150	-0.044	16.176	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	318	GLU	-1	-0.826	-0.891	14.158	-0.424	-0.424	0.000	0.000	0.000	0.000
263	A	319	ALA	0	0.014	-0.007	14.979	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	320	THR	0	0.031	0.016	13.690	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	321	LYS	1	0.836	0.929	15.721	0.047	0.047	0.000	0.000	0.000	0.000
266	A	322	VAL	0	-0.015	0.005	14.638	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	323	SER	0	-0.044	-0.054	17.992	0.005	0.005	0.000	0.000	0.000	0.000
268	A	324	SER	0	-0.011	-0.049	18.879	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	325	VAL	0	0.040	0.025	15.463	0.024	0.024	0.000	0.000	0.000	0.000
270	A	326	GLU	-1	-0.830	-0.902	15.025	0.367	0.367	0.000	0.000	0.000	0.000
271	A	327	GLU	-1	-0.805	-0.867	15.150	0.120	0.120	0.000	0.000	0.000	0.000
272	A	328	LEU	0	0.039	0.022	10.686	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	329	VAL	0	-0.040	-0.022	10.847	0.101	0.101	0.000	0.000	0.000	0.000
274	A	330	ALA	0	-0.033	-0.022	10.432	0.067	0.067	0.000	0.000	0.000	0.000
275	A	331	ASN	0	-0.034	-0.032	10.625	-0.168	-0.168	0.000	0.000	0.000	0.000
276	A	332	LEU	0	-0.002	0.004	6.011	-0.049	-0.049	0.000	0.000	0.000	0.000
277	A	333	VAL	0	-0.084	-0.050	6.178	-0.129	-0.129	0.000	0.000	0.000	0.000
278	A	334	LYS	1	0.765	0.908	5.132	0.544	0.544	0.000	0.000	0.000	0.000
279	A	335	MET	0	-0.008	-0.004	3.586	-0.640	-0.179	0.015	-0.073	-0.403	0.000

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