FMO DATABASE

FMODB ID: 94R72

Calculation Name: 5B37-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B37

Chain ID: A

ChEMBL ID:

UniProt ID: W8CV45

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	333
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4883246.576362
FMO2-HF: Nuclear repulsion	4755355.690519
FMO2-HF: Total energy	-127890.885843
FMO2-MP2: Total energy	-128264.688249

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-6.306	-0.257	4.389	-2.169	-8.268	-0.005

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	5	GLU	-1	-0.913	-0.954	3.256	-2.379	-0.741	0.001	-0.304	-1.334	0.001
4	A	6	THR	0	-0.008	-0.019	2.686	-1.205	0.525	0.282	-0.714	-1.298	-0.003
5	A	7	VAL	0	0.006	0.001	2.526	0.022	0.361	1.336	-0.342	-1.333	-0.001
6	A	8	ARG	1	0.900	0.961	4.835	0.413	0.516	-0.001	-0.010	-0.092	0.000
7	A	9	GLU	-1	-0.917	-0.949	7.795	-0.746	-0.746	0.000	0.000	0.000	0.000
8	A	10	MET	0	-0.104	-0.053	7.571	0.128	0.128	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.015	0.017	8.481	0.089	0.089	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.051	-0.028	5.836	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.809	-0.854	7.964	-0.163	-0.163	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.039	-0.031	6.852	0.058	0.058	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.005	-0.011	2.929	-0.978	-0.153	0.147	-0.171	-0.801	-0.001
14	A	16	LEU	0	-0.006	0.014	5.196	0.028	0.106	-0.001	0.000	-0.077	0.000
15	A	17	PHE	0	0.024	0.003	2.446	-0.771	-0.345	1.370	-0.325	-1.471	0.001
16	A	18	CYS	0	-0.058	-0.017	7.706	0.058	0.058	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.034	0.003	11.471	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.001	-0.008	14.037	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.948	0.971	17.831	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	22	ASN	0	0.005	0.004	20.679	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.017	0.015	20.252	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.981	-0.976	19.343	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.016	0.001	15.639	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.893	0.932	11.968	0.098	0.098	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.010	-0.005	11.929	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.017	-0.004	5.836	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.010	0.015	8.799	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.022	-0.019	7.011	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.006	-0.011	8.081	0.063	0.063	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.012	0.008	8.780	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.789	-0.875	10.502	-0.189	-0.189	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.095	-0.087	13.593	0.014	0.014	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.022	-0.017	16.335	0.026	0.026	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.011	-0.008	18.887	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.003	0.004	20.060	0.013	0.013	0.000	0.000	0.000	0.000
36	A	38	PRO	0	-0.026	0.008	18.627	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.033	0.016	14.565	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	40	MET	0	0.019	0.027	16.583	0.012	0.012	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.018	-0.006	15.941	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.055	-0.010	17.001	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.013	-0.010	16.121	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.834	0.910	15.265	0.263	0.263	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.004	-0.009	16.054	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.015	0.025	16.551	0.018	0.018	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.004	0.023	16.096	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.037	-0.052	12.694	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.006	-0.012	14.364	0.011	0.011	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.014	0.009	10.224	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.785	-0.892	7.256	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.863	-0.924	6.241	-0.796	-0.796	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.046	-0.019	7.367	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.040	0.010	9.029	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.016	0.017	2.447	-0.942	-0.239	1.255	-0.282	-1.676	-0.002
54	A	56	LYS	1	0.918	0.940	6.674	0.761	0.761	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.829	-0.882	8.299	-0.306	-0.306	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.024	0.007	7.654	0.023	0.023	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.015	0.018	3.938	-0.180	0.027	0.000	-0.021	-0.186	0.000
58	A	60	ARG	1	0.967	0.982	8.232	0.432	0.432	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.059	-0.034	11.441	0.068	0.068	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.003	-0.012	9.904	0.020	0.020	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.955	0.989	11.423	0.461	0.461	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.007	-0.003	12.957	0.047	0.047	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.059	-0.034	15.780	0.040	0.040	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.089	0.022	14.117	0.031	0.031	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.087	-0.067	15.512	0.012	0.012	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.837	0.918	19.513	0.183	0.183	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.003	0.014	20.074	0.017	0.017	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.056	0.034	20.779	0.016	0.016	0.000	0.000	0.000	0.000
69	A	71	CYS	0	-0.049	-0.012	22.615	0.016	0.016	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.003	-0.003	25.068	0.011	0.011	0.000	0.000	0.000	0.000
71	A	73	ASN	0	-0.069	-0.022	26.003	0.008	0.008	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.001	0.005	23.895	0.009	0.009	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.007	0.007	24.214	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.012	-0.027	20.872	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.049	0.042	16.864	0.000	0.000	0.000	0.000	0.000	0.000
76	A	78	GLY	0	-0.004	-0.006	14.984	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	GLY	0	-0.002	-0.014	12.404	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.734	0.871	11.520	0.279	0.279	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.004	0.032	11.133	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	82	VAL	0	-0.028	-0.006	10.055	0.018	0.018	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.008	-0.002	12.114	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.040	-0.015	10.252	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.013	-0.002	14.594	0.021	0.021	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.016	-0.026	18.373	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.002	-0.008	21.550	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.900	-0.931	23.847	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	89	ASN	0	-0.087	-0.038	22.599	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.881	0.921	22.855	0.082	0.082	0.000	0.000	0.000	0.000
89	A	91	THR	0	-0.007	0.008	24.139	0.003	0.003	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.747	-0.873	25.061	-0.046	-0.046	0.000	0.000	0.000	0.000
91	A	93	ASP	-1	-0.819	-0.912	25.371	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.047	-0.014	20.128	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.004	0.002	20.558	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.862	0.902	21.736	0.036	0.036	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.074	-0.028	20.041	0.001	0.001	0.000	0.000	0.000	0.000
96	A	98	TYR	0	0.021	-0.002	14.508	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.032	0.010	18.009	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.847	0.890	20.119	0.038	0.038	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.052	-0.025	14.760	0.004	0.004	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.003	-0.004	16.020	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.917	-0.949	17.288	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.018	-0.007	16.792	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.050	-0.023	12.922	0.003	0.003	0.000	0.000	0.000	0.000
104	A	106	ASN	0	-0.070	-0.032	17.093	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.034	0.018	20.464	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.817	0.917	13.342	0.157	0.157	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.035	-0.034	14.535	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.010	0.015	16.613	0.016	0.016	0.000	0.000	0.000	0.000
109	A	111	THR	0	0.038	0.013	17.589	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.048	0.011	18.986	0.013	0.013	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.008	0.006	20.376	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.768	-0.899	18.855	-0.206	-0.206	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.017	-0.011	20.125	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.045	-0.033	20.820	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.031	0.004	20.287	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.001	-0.030	23.301	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.061	0.000	26.501	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.813	-0.890	28.695	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.769	-0.827	24.484	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.018	0.009	24.029	0.000	0.000	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.856	0.913	25.638	0.056	0.056	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.060	-0.043	26.342	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.042	-0.009	21.154	0.003	0.003	0.000	0.000	0.000	0.000
124	A	126	SER	0	-0.025	-0.024	24.695	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.027	0.023	26.570	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.850	-0.914	25.482	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.061	-0.011	21.321	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.926	0.957	23.840	0.050	0.050	0.000	0.000	0.000	0.000
129	A	131	TYR	0	0.022	0.028	21.310	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.008	-0.005	21.510	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.006	0.010	23.627	0.006	0.006	0.000	0.000	0.000	0.000
132	A	142	PRO	0	0.072	0.034	31.989	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.020	0.004	33.746	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	PRO	0	-0.007	-0.008	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	145	ILE	0	0.086	0.049	34.033	0.000	0.000	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.027	-0.013	31.411	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	147	SER	0	-0.034	-0.042	33.705	0.000	0.000	0.000	0.000	0.000	0.000
138	A	148	LEU	0	-0.004	0.011	36.789	0.001	0.001	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.064	0.024	33.903	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.002	0.003	34.388	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	PHE	0	-0.016	0.003	35.607	0.001	0.001	0.000	0.000	0.000	0.000
142	A	152	LEU	0	-0.006	0.000	36.703	0.003	0.003	0.000	0.000	0.000	0.000
143	A	153	GLY	0	0.051	0.010	35.231	0.001	0.001	0.000	0.000	0.000	0.000
144	A	154	ILE	0	-0.028	-0.009	36.056	0.000	0.000	0.000	0.000	0.000	0.000
145	A	155	LYS	1	0.938	0.972	39.035	0.053	0.053	0.000	0.000	0.000	0.000
146	A	156	ALA	0	0.012	0.009	36.841	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	ALA	0	0.009	0.002	36.829	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	VAL	0	-0.026	-0.022	38.482	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	GLU	-1	-0.810	-0.866	41.096	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	160	SER	0	0.011	0.004	38.259	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	ARG	1	0.840	0.918	40.415	0.061	0.061	0.000	0.000	0.000	0.000
152	A	162	TRP	0	0.010	-0.020	42.230	0.002	0.002	0.000	0.000	0.000	0.000
153	A	163	GLN	0	-0.053	0.007	43.834	0.004	0.004	0.000	0.000	0.000	0.000
154	A	164	SER	0	0.017	0.015	46.342	0.003	0.003	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.857	0.891	44.612	0.046	0.046	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.744	0.854	47.341	0.036	0.036	0.000	0.000	0.000	0.000
157	A	167	LEU	0	0.023	-0.006	44.025	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.764	-0.841	48.237	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	169	GLY	0	-0.033	-0.022	51.564	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	MET	0	-0.050	-0.005	45.509	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.844	0.925	47.786	0.045	0.045	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.006	-0.004	41.877	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	173	ALA	0	0.002	0.010	41.749	0.002	0.002	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.016	-0.005	39.440	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.015	-0.013	35.295	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	176	GLY	0	0.013	0.010	37.357	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.036	-0.013	38.499	0.001	0.001	0.000	0.000	0.000	0.000
168	A	178	GLY	0	0.071	0.036	37.255	0.002	0.002	0.000	0.000	0.000	0.000
169	A	179	ASN	0	-0.020	-0.027	37.300	0.004	0.004	0.000	0.000	0.000	0.000
170	A	180	VAL	0	0.004	-0.004	33.360	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	GLY	0	0.068	0.034	36.743	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	LYS	1	0.846	0.916	38.602	0.053	0.053	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.006	-0.012	40.123	0.004	0.004	0.000	0.000	0.000	0.000
174	A	184	LEU	0	0.030	0.034	37.755	0.001	0.001	0.000	0.000	0.000	0.000
175	A	185	CYS	0	0.014	0.012	41.063	0.002	0.002	0.000	0.000	0.000	0.000
176	A	186	ARG	1	0.937	0.992	44.236	0.050	0.050	0.000	0.000	0.000	0.000
177	A	187	HIS	0	-0.025	-0.017	42.240	0.002	0.002	0.000	0.000	0.000	0.000
178	A	188	LEU	0	-0.005	0.003	41.826	0.001	0.001	0.000	0.000	0.000	0.000
179	A	189	HIS	0	-0.012	-0.019	45.923	0.002	0.002	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.904	-0.957	48.644	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	191	HIS	0	-0.134	-0.066	46.674	0.001	0.001	0.000	0.000	0.000	0.000
182	A	192	ASP	-1	-0.898	-0.946	49.860	-0.037	-0.037	0.000	0.000	0.000	0.000
183	A	193	VAL	0	-0.055	-0.024	46.223	0.000	0.000	0.000	0.000	0.000	0.000
184	A	194	GLN	0	-0.013	0.001	49.499	0.000	0.000	0.000	0.000	0.000	0.000
185	A	195	LEU	0	0.017	-0.001	44.843	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	196	PHE	0	0.015	0.014	45.731	0.002	0.002	0.000	0.000	0.000	0.000
187	A	197	VAL	0	-0.015	-0.019	43.839	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	198	SER	0	0.047	0.021	41.242	0.000	0.000	0.000	0.000	0.000	0.000
189	A	199	ASP	-1	-0.859	-0.956	39.884	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.017	-0.004	36.487	0.002	0.002	0.000	0.000	0.000	0.000
191	A	201	ASP	-1	-0.874	-0.922	39.894	-0.057	-0.057	0.000	0.000	0.000	0.000
192	A	202	PRO	0	0.021	-0.001	42.521	0.000	0.000	0.000	0.000	0.000	0.000
193	A	203	ILE	0	-0.031	-0.024	43.006	0.002	0.002	0.000	0.000	0.000	0.000
194	A	204	LYS	1	0.941	0.973	43.062	0.052	0.052	0.000	0.000	0.000	0.000
195	A	205	ALA	0	0.043	0.028	45.414	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	GLU	-1	-0.775	-0.881	46.629	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	207	GLU	-1	-0.880	-0.956	47.308	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	208	VAL	0	0.039	0.006	45.102	0.001	0.001	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.849	0.937	48.525	0.038	0.038	0.000	0.000	0.000	0.000
200	A	210	ARG	1	0.916	0.961	51.423	0.038	0.038	0.000	0.000	0.000	0.000
201	A	211	LEU	0	-0.110	-0.051	48.770	0.001	0.001	0.000	0.000	0.000	0.000
202	A	212	PHE	0	-0.022	-0.015	47.116	0.000	0.000	0.000	0.000	0.000	0.000
203	A	213	GLY	0	0.022	0.042	51.660	0.000	0.000	0.000	0.000	0.000	0.000
204	A	214	ALA	0	-0.033	-0.007	48.674	0.000	0.000	0.000	0.000	0.000	0.000
205	A	215	THR	0	-0.021	-0.018	50.072	0.002	0.002	0.000	0.000	0.000	0.000
206	A	216	VAL	0	-0.056	-0.044	47.388	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	217	VAL	0	-0.014	0.005	44.902	0.002	0.002	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.891	-0.957	45.540	-0.049	-0.049	0.000	0.000	0.000	0.000
209	A	219	PRO	0	-0.076	-0.052	40.233	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	220	THR	0	-0.033	-0.021	40.626	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	221	GLU	-1	-0.841	-0.919	42.075	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	222	ILE	0	-0.034	-0.015	39.923	0.000	0.000	0.000	0.000	0.000	0.000
213	A	223	TYR	0	-0.011	-0.005	35.950	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	224	SER	0	0.002	-0.005	40.742	0.000	0.000	0.000	0.000	0.000	0.000
215	A	225	LEU	0	-0.027	0.006	43.996	0.002	0.002	0.000	0.000	0.000	0.000
216	A	226	ASP	-1	-0.872	-0.950	44.806	-0.047	-0.047	0.000	0.000	0.000	0.000
217	A	227	VAL	0	-0.060	-0.017	43.390	0.002	0.002	0.000	0.000	0.000	0.000
218	A	228	ASP	-1	-0.793	-0.896	44.666	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	229	ILE	0	-0.070	-0.042	39.001	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	230	PHE	0	0.025	-0.003	35.513	0.001	0.001	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.037	0.006	36.796	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	232	PRO	0	-0.004	0.012	33.230	0.002	0.002	0.000	0.000	0.000	0.000
223	A	233	CYS	0	-0.062	-0.043	33.570	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	234	ALA	0	-0.017	0.009	33.955	0.001	0.001	0.000	0.000	0.000	0.000
225	A	235	LEU	0	0.006	-0.012	29.927	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	236	GLY	0	0.004	0.008	26.873	0.002	0.002	0.000	0.000	0.000	0.000
227	A	237	GLY	0	-0.040	-0.034	27.343	0.003	0.003	0.000	0.000	0.000	0.000
228	A	238	ILE	0	-0.030	-0.003	28.053	0.006	0.006	0.000	0.000	0.000	0.000
229	A	239	LEU	0	-0.001	-0.001	30.169	0.006	0.006	0.000	0.000	0.000	0.000
230	A	240	ASN	0	0.076	0.009	29.688	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	241	SER	0	-0.006	-0.016	30.888	0.004	0.004	0.000	0.000	0.000	0.000
232	A	242	HIS	0	-0.013	0.010	32.665	0.008	0.008	0.000	0.000	0.000	0.000
233	A	243	THR	0	0.013	0.022	34.476	0.006	0.006	0.000	0.000	0.000	0.000
234	A	244	ILE	0	-0.066	-0.046	31.574	0.003	0.003	0.000	0.000	0.000	0.000
235	A	245	PRO	0	-0.089	-0.040	35.520	0.002	0.002	0.000	0.000	0.000	0.000
236	A	246	PHE	0	-0.015	-0.010	38.574	0.003	0.003	0.000	0.000	0.000	0.000
237	A	247	LEU	0	-0.012	0.017	36.095	0.002	0.002	0.000	0.000	0.000	0.000
238	A	248	GLN	0	-0.013	0.004	40.534	0.002	0.002	0.000	0.000	0.000	0.000
239	A	249	ALA	0	-0.004	0.011	40.502	0.000	0.000	0.000	0.000	0.000	0.000
240	A	250	SER	0	0.007	0.000	40.294	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	251	ILE	0	-0.019	-0.007	37.863	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	252	ILE	0	0.024	0.015	33.981	0.001	0.001	0.000	0.000	0.000	0.000
243	A	253	ALA	0	0.002	0.009	34.085	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	254	GLY	0	0.050	0.016	33.259	0.005	0.005	0.000	0.000	0.000	0.000
245	A	255	ALA	0	0.016	-0.011	31.852	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	256	ALA	0	-0.014	0.025	30.166	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	257	ASN	0	0.014	-0.016	22.643	0.001	0.001	0.000	0.000	0.000	0.000
248	A	258	ASN	0	-0.019	-0.009	21.874	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	259	GLN	0	-0.004	0.007	24.792	0.007	0.007	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.007	-0.003	25.772	0.007	0.007	0.000	0.000	0.000	0.000
251	A	261	GLU	-1	-0.864	-0.925	25.180	-0.133	-0.133	0.000	0.000	0.000	0.000
252	A	262	ASN	0	-0.024	-0.015	23.041	-0.019	-0.019	0.000	0.000	0.000	0.000
253	A	263	GLU	-1	-0.865	-0.922	18.196	-0.267	-0.267	0.000	0.000	0.000	0.000
254	A	264	GLN	0	-0.012	-0.019	21.912	0.001	0.001	0.000	0.000	0.000	0.000
255	A	265	LEU	0	-0.015	0.006	23.829	0.013	0.013	0.000	0.000	0.000	0.000
256	A	266	HIS	0	0.016	-0.025	26.386	0.006	0.006	0.000	0.000	0.000	0.000
257	A	267	SER	0	0.044	0.024	25.706	0.010	0.010	0.000	0.000	0.000	0.000
258	A	268	GLN	0	0.006	0.011	26.217	0.014	0.014	0.000	0.000	0.000	0.000
259	A	269	MET	0	-0.044	-0.010	30.273	0.009	0.009	0.000	0.000	0.000	0.000
260	A	270	LEU	0	0.024	0.025	31.440	0.006	0.006	0.000	0.000	0.000	0.000
261	A	271	ALA	0	0.060	0.028	32.345	0.005	0.005	0.000	0.000	0.000	0.000
262	A	272	LYS	1	0.895	0.942	34.168	0.075	0.075	0.000	0.000	0.000	0.000
263	A	273	LYS	1	0.902	0.942	36.024	0.069	0.069	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.053	0.047	37.568	0.004	0.004	0.000	0.000	0.000	0.000
265	A	275	ILE	0	-0.053	-0.004	36.465	0.002	0.002	0.000	0.000	0.000	0.000
266	A	276	LEU	0	-0.020	-0.006	35.207	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	277	TYR	0	-0.004	-0.002	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	278	SER	0	0.070	0.034	31.868	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	PRO	0	-0.002	-0.006	26.339	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	280	ASP	-1	-0.808	-0.899	24.728	-0.160	-0.160	0.000	0.000	0.000	0.000
271	A	281	TYR	0	-0.035	-0.038	22.923	0.005	0.005	0.000	0.000	0.000	0.000
272	A	282	VAL	0	0.043	0.012	25.157	0.002	0.002	0.000	0.000	0.000	0.000
273	A	283	ILE	0	0.034	0.022	27.504	0.007	0.007	0.000	0.000	0.000	0.000
274	A	284	ASN	0	-0.077	-0.050	26.933	0.002	0.002	0.000	0.000	0.000	0.000
275	A	285	ALA	0	0.029	0.020	26.990	0.000	0.000	0.000	0.000	0.000	0.000
276	A	286	GLY	0	0.025	0.026	27.972	0.002	0.002	0.000	0.000	0.000	0.000
277	A	287	GLY	0	-0.001	0.002	28.805	0.004	0.004	0.000	0.000	0.000	0.000
278	A	288	LEU	0	-0.019	-0.011	22.784	0.000	0.000	0.000	0.000	0.000	0.000
279	A	289	ILE	0	0.051	0.012	26.334	0.002	0.002	0.000	0.000	0.000	0.000
280	A	290	ASN	0	-0.012	0.024	28.747	0.010	0.010	0.000	0.000	0.000	0.000
281	A	291	VAL	0	0.038	0.006	24.512	0.003	0.003	0.000	0.000	0.000	0.000
282	A	292	TYR	0	0.009	-0.018	25.191	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	ASN	0	-0.058	-0.067	27.036	0.007	0.007	0.000	0.000	0.000	0.000
284	A	294	GLU	-1	-0.952	-0.971	29.191	-0.077	-0.077	0.000	0.000	0.000	0.000
285	A	295	MET	0	-0.055	-0.014	23.181	0.000	0.000	0.000	0.000	0.000	0.000
286	A	296	ILE	0	-0.043	-0.012	27.877	0.004	0.004	0.000	0.000	0.000	0.000
287	A	297	GLY	0	-0.006	0.019	30.187	0.005	0.005	0.000	0.000	0.000	0.000
288	A	298	TYR	0	-0.098	-0.070	32.705	0.002	0.002	0.000	0.000	0.000	0.000
289	A	299	ASP	-1	-0.817	-0.924	34.760	-0.046	-0.046	0.000	0.000	0.000	0.000
290	A	300	GLU	-1	-0.935	-0.974	36.629	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	301	GLU	-1	-0.807	-0.869	38.656	-0.047	-0.047	0.000	0.000	0.000	0.000
292	A	302	LYS	1	0.882	0.924	35.481	0.048	0.048	0.000	0.000	0.000	0.000
293	A	303	ALA	0	0.040	0.025	34.175	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	304	PHE	0	-0.028	-0.027	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	305	LYS	1	0.795	0.887	37.303	0.049	0.049	0.000	0.000	0.000	0.000
296	A	306	GLN	0	0.054	0.034	31.242	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	307	VAL	0	0.020	0.025	32.409	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	308	HIS	0	-0.005	-0.011	33.668	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	309	ASN	0	0.027	0.012	30.875	0.003	0.003	0.000	0.000	0.000	0.000
300	A	310	ILE	0	-0.048	-0.006	30.520	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	311	TYR	0	-0.028	-0.017	32.552	0.000	0.000	0.000	0.000	0.000	0.000
302	A	312	ASP	-1	-0.869	-0.937	34.468	-0.065	-0.065	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.019	-0.026	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	314	LEU	0	-0.041	-0.013	31.042	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	315	LEU	0	0.018	0.018	32.925	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ALA	0	0.048	0.034	32.087	0.002	0.002	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.020	-0.006	28.008	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	PHE	0	-0.033	-0.037	31.192	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	319	GLU	-1	-0.831	-0.909	34.339	-0.059	-0.059	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.002	-0.001	28.761	0.001	0.001	0.000	0.000	0.000	0.000
311	A	321	ALA	0	-0.054	-0.023	31.612	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.762	0.860	32.527	0.063	0.063	0.000	0.000	0.000	0.000
313	A	323	GLU	-1	-0.953	-0.955	34.031	-0.064	-0.064	0.000	0.000	0.000	0.000
314	A	324	GLN	0	-0.002	-0.002	28.824	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	325	GLY	0	-0.008	0.017	32.728	0.001	0.001	0.000	0.000	0.000	0.000
316	A	326	VAL	0	-0.074	-0.035	28.265	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	327	THR	0	-0.021	-0.029	26.703	0.002	0.002	0.000	0.000	0.000	0.000
318	A	328	THR	0	0.058	-0.009	28.601	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	329	ASN	0	0.015	0.006	24.078	0.006	0.006	0.000	0.000	0.000	0.000
320	A	330	ASP	-1	-0.820	-0.914	23.771	-0.167	-0.167	0.000	0.000	0.000	0.000
321	A	331	ALA	0	-0.008	0.005	24.700	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	332	ALA	0	0.012	-0.005	25.184	0.001	0.001	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.781	0.885	19.848	0.208	0.208	0.000	0.000	0.000	0.000
324	A	334	ARG	1	0.972	0.979	21.868	0.117	0.117	0.000	0.000	0.000	0.000
325	A	335	LEU	0	0.021	0.033	24.034	0.004	0.004	0.000	0.000	0.000	0.000
326	A	336	ALA	0	-0.009	-0.018	20.876	0.004	0.004	0.000	0.000	0.000	0.000
327	A	337	GLU	-1	-0.828	-0.889	18.467	-0.208	-0.208	0.000	0.000	0.000	0.000
328	A	338	ASP	-1	-0.845	-0.922	20.911	-0.099	-0.099	0.000	0.000	0.000	0.000
329	A	339	ARG	1	0.767	0.879	24.051	0.114	0.114	0.000	0.000	0.000	0.000
330	A	340	ILE	0	-0.003	-0.006	17.673	0.007	0.007	0.000	0.000	0.000	0.000
331	A	341	ASN	0	-0.069	-0.039	20.142	0.000	0.000	0.000	0.000	0.000	0.000
332	A	342	ASN	0	-0.099	-0.043	22.163	0.016	0.016	0.000	0.000	0.000	0.000
333	A	343	SER	0	-0.041	-0.003	22.616	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)