FMO DATABASE

FMODB ID: 85LGY

Calculation Name: 4LK5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LK5

Chain ID: A

ChEMBL ID:

UniProt ID: Q73WM1

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2663079.786651
FMO2-HF: Nuclear repulsion	2577536.261876
FMO2-HF: Total energy	-85543.524775
FMO2-MP2: Total energy	-85794.64306

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:9:LEU)

Summations of interaction energy for fragment #1(A:9:LEU)

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.
-10.423	-2.488	2.782	-2.988	-7.731	-0.015

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.006

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	11	PRO	0	0.016	0.015	3.244	-2.402	-0.315	0.056	-1.007	-1.136	-0.001
4	A	12	VAL	0	0.018	-0.008	5.225	0.508	0.508	0.000	0.000	0.000	0.000
5	A	13	ALA	0	-0.012	-0.001	7.701	0.004	0.004	0.000	0.000	0.000	0.000
6	A	14	GLY	0	-0.016	-0.018	11.271	0.050	0.050	0.000	0.000	0.000	0.000
7	A	15	LEU	0	-0.046	-0.027	6.196	0.064	0.064	0.000	0.000	0.000	0.000
8	A	16	ASP	-1	-0.898	-0.925	8.269	-0.822	-0.822	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.007	-0.010	2.605	-0.484	-0.038	0.589	-0.165	-0.870	0.001
10	A	18	THR	0	-0.045	-0.020	5.365	-0.174	-0.174	0.000	0.000	0.000	0.000
11	A	19	LEU	0	0.007	0.004	6.625	0.061	0.061	0.000	0.000	0.000	0.000
12	A	20	SER	0	0.005	0.001	8.145	0.032	0.032	0.000	0.000	0.000	0.000
13	A	21	ASP	-1	-0.924	-0.956	11.930	-0.272	-0.272	0.000	0.000	0.000	0.000
14	A	22	GLY	0	0.032	0.014	12.563	0.036	0.036	0.000	0.000	0.000	0.000
15	A	23	VAL	0	-0.028	-0.016	12.146	0.009	0.009	0.000	0.000	0.000	0.000
16	A	24	PHE	0	0.025	0.005	3.109	-0.577	-0.081	0.083	-0.096	-0.484	0.001
17	A	25	SER	0	-0.011	-0.015	7.931	0.089	0.089	0.000	0.000	0.000	0.000
18	A	26	VAL	0	0.016	0.007	5.695	-0.150	-0.150	0.000	0.000	0.000	0.000
19	A	27	THR	0	-0.017	-0.013	8.074	0.150	0.150	0.000	0.000	0.000	0.000
20	A	28	ILE	0	-0.007	0.023	10.418	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	29	ASN	0	0.015	-0.020	12.305	0.101	0.101	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.904	0.951	14.589	0.299	0.299	0.000	0.000	0.000	0.000
23	A	31	PRO	0	0.017	0.006	17.225	0.029	0.029	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.909	-0.958	20.031	-0.159	-0.159	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.105	-0.042	19.909	0.012	0.012	0.000	0.000	0.000	0.000
26	A	34	LEU	0	-0.016	-0.027	21.710	0.006	0.006	0.000	0.000	0.000	0.000
27	A	35	ASN	0	0.015	-0.002	16.699	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	36	SER	0	0.014	0.034	17.489	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	37	LEU	0	0.028	0.006	13.415	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	38	THR	0	0.041	0.016	14.676	0.026	0.026	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.087	0.038	13.454	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	40	PRO	0	0.024	0.008	11.055	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	41	VAL	0	0.016	0.012	9.295	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	42	ILE	0	-0.040	-0.025	9.087	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	43	THR	0	0.001	-0.013	7.549	-0.048	-0.048	0.000	0.000	0.000	0.000
36	A	44	GLY	0	0.038	0.027	4.941	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	45	ILE	0	-0.042	-0.021	4.462	-0.612	-0.505	-0.001	-0.009	-0.097	0.000
38	A	46	ALA	0	0.001	-0.003	6.403	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.850	-0.931	2.694	-0.610	-0.186	0.299	-0.164	-0.559	-0.001
40	A	48	ALA	0	-0.043	-0.011	2.599	-1.623	-0.220	0.755	-0.714	-1.445	-0.001
41	A	49	MET	0	-0.026	-0.011	3.401	0.430	0.269	0.015	0.390	-0.244	0.000
42	A	50	GLU	-1	-0.880	-0.951	6.153	0.100	0.100	0.000	0.000	0.000	0.000
43	A	51	TYR	0	-0.070	-0.028	2.558	-3.683	-0.631	0.987	-1.213	-2.826	-0.014
44	A	52	ALA	0	0.014	0.003	4.687	0.104	0.185	-0.001	-0.010	-0.070	0.000
45	A	53	ALA	0	-0.044	-0.022	6.354	0.119	0.119	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.134	-0.073	7.016	0.156	0.156	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.793	-0.893	6.848	-0.605	-0.605	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.063	-0.030	8.939	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	57	GLU	-1	-0.947	-0.972	9.998	-0.214	-0.214	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.082	-0.042	7.613	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.891	0.944	10.816	0.277	0.277	0.000	0.000	0.000	0.000
52	A	60	VAL	0	-0.028	-0.011	13.017	0.036	0.036	0.000	0.000	0.000	0.000
53	A	61	VAL	0	0.019	0.015	9.186	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.948	0.981	10.797	0.442	0.442	0.000	0.000	0.000	0.000
55	A	63	ILE	0	0.051	0.022	10.441	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.023	-0.001	12.024	0.067	0.067	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.005	0.018	13.402	-0.047	-0.047	0.000	0.000	0.000	0.000
58	A	66	ALA	0	0.012	0.021	15.864	0.026	0.026	0.000	0.000	0.000	0.000
59	A	67	GLY	0	0.006	0.003	17.477	0.014	0.014	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.962	0.960	21.134	0.151	0.151	0.000	0.000	0.000	0.000
61	A	69	GLY	0	0.041	0.016	21.620	0.015	0.015	0.000	0.000	0.000	0.000
62	A	70	PHE	0	-0.044	0.019	15.525	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	71	SER	0	0.033	-0.013	16.796	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.023	-0.007	18.933	0.014	0.014	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.017	0.028	19.666	0.019	0.019	0.000	0.000	0.000	0.000
66	A	74	ALA	0	0.005	-0.001	18.374	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	75	GLY	0	-0.032	-0.039	18.892	0.010	0.010	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.011	0.013	20.675	0.009	0.009	0.000	0.000	0.000	0.000
69	A	77	SER	0	-0.030	0.000	23.238	0.010	0.010	0.000	0.000	0.000	0.000
70	A	88	PRO	0	0.011	-0.009	19.712	0.000	0.000	0.000	0.000	0.000	0.000
71	A	89	PRO	0	-0.031	-0.020	20.646	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.817	-0.907	21.371	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	91	GLU	-1	-0.922	-0.965	16.557	0.023	0.023	0.000	0.000	0.000	0.000
74	A	92	ILE	0	0.001	-0.007	16.321	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	93	ILE	0	0.013	0.015	16.492	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	94	LEU	0	-0.028	-0.012	16.592	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	95	GLU	-1	-0.761	-0.858	10.835	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.003	0.003	12.590	-0.046	-0.046	0.000	0.000	0.000	0.000
79	A	97	ASN	0	-0.014	-0.017	14.794	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	98	ARG	1	0.766	0.892	7.081	0.074	0.074	0.000	0.000	0.000	0.000
81	A	99	LEU	0	0.003	0.000	9.429	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	100	VAL	0	-0.006	-0.005	11.596	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	101	ARG	1	0.894	0.950	14.453	0.051	0.051	0.000	0.000	0.000	0.000
84	A	102	ALA	0	0.018	0.020	9.803	0.010	0.010	0.000	0.000	0.000	0.000
85	A	103	ILE	0	0.009	0.005	11.315	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	104	ALA	0	-0.026	-0.030	13.060	0.011	0.011	0.000	0.000	0.000	0.000
87	A	105	ALA	0	-0.014	-0.013	13.803	0.018	0.018	0.000	0.000	0.000	0.000
88	A	106	LEU	0	-0.006	0.018	9.519	0.019	0.019	0.000	0.000	0.000	0.000
89	A	107	PRO	0	-0.024	-0.010	12.169	0.010	0.010	0.000	0.000	0.000	0.000
90	A	108	HIS	0	-0.014	-0.023	11.625	0.022	0.022	0.000	0.000	0.000	0.000
91	A	109	PRO	0	-0.013	-0.015	14.891	0.000	0.000	0.000	0.000	0.000	0.000
92	A	110	VAL	0	0.020	0.021	12.286	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	111	VAL	0	-0.007	-0.004	14.484	0.035	0.035	0.000	0.000	0.000	0.000
94	A	112	ALA	0	0.034	0.020	14.700	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	113	VAL	0	-0.056	-0.036	16.138	0.030	0.030	0.000	0.000	0.000	0.000
96	A	114	VAL	0	-0.009	-0.020	18.037	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	115	GLN	0	0.044	0.023	19.335	0.017	0.017	0.000	0.000	0.000	0.000
98	A	116	GLY	0	0.020	-0.009	22.013	0.016	0.016	0.000	0.000	0.000	0.000
99	A	117	PRO	0	-0.064	-0.028	23.964	0.002	0.002	0.000	0.000	0.000	0.000
100	A	118	ALA	0	0.023	0.020	21.064	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	119	ALA	0	-0.018	-0.022	21.994	0.018	0.018	0.000	0.000	0.000	0.000
102	A	120	GLY	0	0.004	-0.001	21.827	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	121	VAL	0	0.044	0.011	17.046	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	122	GLY	0	0.025	0.024	17.782	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	123	VAL	0	-0.026	-0.012	18.719	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	124	SER	0	0.014	-0.005	19.244	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	125	ILE	0	-0.009	0.005	13.644	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	126	ALA	0	0.005	-0.006	16.487	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	127	LEU	0	-0.037	-0.032	18.165	0.003	0.003	0.000	0.000	0.000	0.000
110	A	128	ALA	0	-0.012	0.015	16.383	0.015	0.015	0.000	0.000	0.000	0.000
111	A	129	CYS	0	-0.114	-0.044	15.228	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	130	ASP	-1	-0.763	-0.883	17.081	-0.196	-0.196	0.000	0.000	0.000	0.000
113	A	131	VAL	0	-0.055	-0.024	18.727	0.020	0.020	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.015	-0.001	19.062	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	133	LEU	0	-0.005	0.004	20.369	0.019	0.019	0.000	0.000	0.000	0.000
116	A	134	ALA	0	0.022	0.006	21.812	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	135	SER	0	0.034	0.027	24.498	0.010	0.010	0.000	0.000	0.000	0.000
118	A	136	GLU	-1	-0.891	-0.962	26.297	-0.107	-0.107	0.000	0.000	0.000	0.000
119	A	137	ASN	0	-0.051	-0.023	26.624	0.016	0.016	0.000	0.000	0.000	0.000
120	A	138	ALA	0	-0.071	-0.008	24.880	0.003	0.003	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.005	-0.019	26.457	0.011	0.011	0.000	0.000	0.000	0.000
122	A	140	PHE	0	0.030	0.012	22.433	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	141	MET	0	-0.017	-0.013	25.967	0.013	0.013	0.000	0.000	0.000	0.000
124	A	142	LEU	0	0.032	0.019	25.301	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.017	-0.033	26.368	0.008	0.008	0.000	0.000	0.000	0.000
126	A	144	PHE	0	0.044	0.035	22.438	0.004	0.004	0.000	0.000	0.000	0.000
127	A	145	THR	0	0.056	0.034	27.828	0.003	0.003	0.000	0.000	0.000	0.000
128	A	146	LYS	1	0.898	0.958	30.951	0.091	0.091	0.000	0.000	0.000	0.000
129	A	147	ILE	0	-0.037	-0.011	26.246	0.002	0.002	0.000	0.000	0.000	0.000
130	A	148	GLY	0	0.056	0.021	30.482	0.002	0.002	0.000	0.000	0.000	0.000
131	A	149	LEU	0	-0.054	-0.002	25.100	0.003	0.003	0.000	0.000	0.000	0.000
132	A	150	MET	0	-0.027	-0.021	26.788	0.004	0.004	0.000	0.000	0.000	0.000
133	A	151	PRO	0	-0.069	-0.052	25.368	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	152	ASP	-1	-0.766	-0.869	20.526	-0.101	-0.101	0.000	0.000	0.000	0.000
135	A	153	GLY	0	-0.007	-0.021	18.541	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.073	0.020	19.272	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	155	ALA	0	-0.036	-0.009	21.821	0.005	0.005	0.000	0.000	0.000	0.000
138	A	156	SER	0	-0.061	-0.037	24.094	0.006	0.006	0.000	0.000	0.000	0.000
139	A	157	ALA	0	-0.067	-0.030	24.884	0.007	0.007	0.000	0.000	0.000	0.000
140	A	158	LEU	0	-0.008	-0.009	20.137	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	VAL	0	0.020	0.026	24.442	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	160	ALA	0	-0.035	-0.030	26.825	0.002	0.002	0.000	0.000	0.000	0.000
143	A	161	ALA	0	-0.027	-0.008	26.298	0.004	0.004	0.000	0.000	0.000	0.000
144	A	162	ALA	0	0.005	0.030	26.336	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	VAL	0	-0.023	-0.012	28.408	0.004	0.004	0.000	0.000	0.000	0.000
146	A	164	GLY	0	0.000	0.000	31.487	0.006	0.006	0.000	0.000	0.000	0.000
147	A	165	ARG	1	0.982	0.966	32.990	0.044	0.044	0.000	0.000	0.000	0.000
148	A	166	ILE	0	-0.018	-0.012	34.727	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	167	ARG	1	1.012	1.006	33.368	0.074	0.074	0.000	0.000	0.000	0.000
150	A	168	ALA	0	0.067	0.054	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	169	MET	0	-0.052	-0.041	31.944	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	170	GLN	0	0.005	0.014	34.445	0.003	0.003	0.000	0.000	0.000	0.000
153	A	171	MET	0	-0.009	-0.006	27.778	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	172	ALA	0	0.007	0.002	30.277	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	173	LEU	0	-0.037	-0.027	31.470	0.002	0.002	0.000	0.000	0.000	0.000
156	A	174	LEU	0	-0.065	-0.024	34.922	0.004	0.004	0.000	0.000	0.000	0.000
157	A	175	PRO	0	-0.002	0.030	31.257	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	176	GLU	-1	-0.934	-0.984	32.129	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	177	ARG	1	0.835	0.920	30.571	0.100	0.100	0.000	0.000	0.000	0.000
160	A	178	LEU	0	0.051	0.052	29.358	0.003	0.003	0.000	0.000	0.000	0.000
161	A	179	PRO	0	0.032	0.012	29.694	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	180	ALA	0	0.074	0.019	28.121	0.003	0.003	0.000	0.000	0.000	0.000
163	A	181	ALA	0	-0.011	-0.003	29.458	0.001	0.001	0.000	0.000	0.000	0.000
164	A	182	GLU	-1	-0.909	-0.966	32.759	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	183	ALA	0	0.006	0.001	28.038	0.003	0.003	0.000	0.000	0.000	0.000
166	A	184	LEU	0	0.001	-0.011	29.376	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	ALA	0	-0.040	-0.014	30.558	0.003	0.003	0.000	0.000	0.000	0.000
168	A	186	TRP	0	-0.055	-0.048	31.523	0.005	0.005	0.000	0.000	0.000	0.000
169	A	187	GLY	0	-0.003	0.010	30.492	0.004	0.004	0.000	0.000	0.000	0.000
170	A	188	LEU	0	-0.030	-0.016	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	189	VAL	0	-0.019	-0.001	24.639	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	190	THR	0	-0.009	0.003	23.747	0.003	0.003	0.000	0.000	0.000	0.000
173	A	191	ALA	0	-0.003	-0.015	25.586	0.009	0.009	0.000	0.000	0.000	0.000
174	A	192	VAL	0	-0.011	0.003	26.103	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	193	TYR	0	-0.001	0.008	24.444	0.009	0.009	0.000	0.000	0.000	0.000
176	A	194	PRO	0	0.094	0.035	28.792	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	195	ALA	0	-0.039	-0.025	28.109	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	196	ASP	-1	-0.969	-0.977	28.010	-0.127	-0.127	0.000	0.000	0.000	0.000
179	A	197	GLU	-1	-0.901	-0.953	29.076	-0.122	-0.122	0.000	0.000	0.000	0.000
180	A	198	PHE	0	-0.048	-0.020	21.066	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	199	GLU	-1	-0.907	-0.970	21.890	-0.209	-0.209	0.000	0.000	0.000	0.000
182	A	200	ALA	0	0.011	0.016	22.685	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.915	-0.965	24.751	-0.142	-0.142	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.038	-0.028	19.110	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	203	ASP	-1	-0.920	-0.953	19.524	-0.270	-0.270	0.000	0.000	0.000	0.000
186	A	204	LYS	1	0.889	0.942	21.443	0.139	0.139	0.000	0.000	0.000	0.000
187	A	205	VAL	0	-0.040	-0.009	20.635	0.006	0.006	0.000	0.000	0.000	0.000
188	A	206	ILE	0	0.030	0.011	16.302	0.001	0.001	0.000	0.000	0.000	0.000
189	A	207	ALA	0	0.036	0.025	19.265	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	208	ARG	1	0.938	0.969	21.265	0.140	0.140	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.043	-0.035	18.726	0.012	0.012	0.000	0.000	0.000	0.000
192	A	210	LEU	0	-0.016	0.007	16.203	0.009	0.009	0.000	0.000	0.000	0.000
193	A	211	SER	0	-0.076	-0.026	19.200	0.011	0.011	0.000	0.000	0.000	0.000
194	A	212	GLY	0	0.002	0.004	21.607	0.017	0.017	0.000	0.000	0.000	0.000
195	A	213	PRO	0	-0.018	-0.010	21.766	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	214	ALA	0	0.060	0.015	17.874	0.002	0.002	0.000	0.000	0.000	0.000
197	A	215	VAL	0	0.026	0.010	19.169	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	216	ALA	0	0.001	-0.009	21.116	0.006	0.006	0.000	0.000	0.000	0.000
199	A	217	PHE	0	0.003	0.030	19.662	0.007	0.007	0.000	0.000	0.000	0.000
200	A	218	ALA	0	0.062	0.050	17.915	0.000	0.000	0.000	0.000	0.000	0.000
201	A	219	LYS	1	0.919	0.939	19.145	0.061	0.061	0.000	0.000	0.000	0.000
202	A	220	THR	0	-0.050	-0.043	22.360	0.012	0.012	0.000	0.000	0.000	0.000
203	A	221	LYS	1	0.832	0.952	15.578	0.226	0.226	0.000	0.000	0.000	0.000
204	A	222	LEU	0	-0.007	-0.009	17.328	0.007	0.007	0.000	0.000	0.000	0.000
205	A	223	ALA	0	-0.042	-0.012	20.992	0.009	0.009	0.000	0.000	0.000	0.000
206	A	224	ILE	0	0.032	0.010	24.175	0.007	0.007	0.000	0.000	0.000	0.000
207	A	225	ASN	0	0.025	0.030	19.155	0.009	0.009	0.000	0.000	0.000	0.000
208	A	226	ALA	0	-0.027	-0.004	23.158	0.006	0.006	0.000	0.000	0.000	0.000
209	A	227	ALA	0	-0.054	-0.028	25.042	0.007	0.007	0.000	0.000	0.000	0.000
210	A	228	THR	0	-0.064	-0.053	25.538	0.002	0.002	0.000	0.000	0.000	0.000
211	A	229	LEU	0	0.004	0.004	21.137	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	230	THR	0	-0.011	0.002	24.515	0.001	0.001	0.000	0.000	0.000	0.000
213	A	231	GLU	-1	-0.910	-0.972	26.940	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.023	0.004	18.950	0.000	0.000	0.000	0.000	0.000	0.000
215	A	233	ASP	-1	-0.813	-0.920	20.527	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	234	PRO	0	-0.008	-0.009	22.872	0.003	0.003	0.000	0.000	0.000	0.000
217	A	235	ALA	0	-0.046	-0.025	24.508	0.003	0.003	0.000	0.000	0.000	0.000
218	A	236	LEU	0	0.001	0.006	18.493	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	GLN	0	-0.068	-0.033	22.358	0.001	0.001	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.969	0.990	24.518	0.042	0.042	0.000	0.000	0.000	0.000
221	A	239	GLU	-1	-0.775	-0.875	22.711	-0.090	-0.090	0.000	0.000	0.000	0.000
222	A	240	PHE	0	-0.011	0.001	22.108	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	ASP	-1	-0.907	-0.957	23.744	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	242	GLY	0	-0.028	-0.032	27.401	0.003	0.003	0.000	0.000	0.000	0.000
225	A	243	GLN	0	0.062	0.000	23.641	0.009	0.009	0.000	0.000	0.000	0.000
226	A	244	SER	0	-0.019	0.005	25.077	0.001	0.001	0.000	0.000	0.000	0.000
227	A	245	VAL	0	-0.071	-0.045	26.421	0.005	0.005	0.000	0.000	0.000	0.000
228	A	246	LEU	0	-0.005	0.001	28.802	0.001	0.001	0.000	0.000	0.000	0.000
229	A	247	LEU	0	0.028	0.010	23.156	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	248	LYS	1	0.809	0.933	27.826	0.014	0.014	0.000	0.000	0.000	0.000
231	A	249	SER	0	-0.018	-0.020	30.035	0.006	0.006	0.000	0.000	0.000	0.000
232	A	250	PRO	0	-0.010	-0.021	32.747	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	251	ASP	-1	-0.898	-0.941	34.771	-0.040	-0.040	0.000	0.000	0.000	0.000
234	A	252	PHE	0	-0.002	0.008	26.253	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.022	-0.005	31.203	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.904	-0.952	32.779	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	255	GLY	0	-0.050	-0.022	32.212	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	256	ALA	0	-0.036	-0.033	28.986	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	257	THR	0	-0.077	-0.024	30.592	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	258	ALA	0	-0.064	-0.024	32.839	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)