FMO DATABASE

FMODB ID: J4J79

Calculation Name: 2D0I-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D0I

Chain ID: A

ChEMBL ID:

UniProt ID: O58256

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

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. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5217551.459741
FMO2-HF: Nuclear repulsion	5086156.014808
FMO2-HF: Total energy	-131395.444933
FMO2-MP2: Total energy	-131785.12218

3D Structure Molmil

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.
-123.362	-112.225	22.468	-13.125	-20.48	-0.147

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 : 1 / q_Mulliken : 0.736 / q_NPA : 0.873

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	PRO	0	0.022	0.016	3.791	6.321	9.382	-0.027	-1.555	-1.479	-0.004
4	A	4	LYS	1	0.890	0.962	4.687	24.671	24.777	-0.001	-0.007	-0.098	0.000
20	A	20	LYS	1	0.841	0.899	2.409	21.336	22.483	1.224	-0.585	-1.786	0.001
21	A	21	LYS	1	0.868	0.942	2.308	18.489	18.946	3.992	-1.318	-3.131	-0.026
22	A	22	TYR	0	-0.045	-0.030	2.799	-19.218	-16.000	0.255	-1.775	-1.698	-0.019
23	A	23	ALA	0	-0.024	-0.020	2.312	-25.284	-24.066	7.594	-4.693	-4.118	-0.046
24	A	24	ASP	-1	-0.887	-0.946	2.119	-81.884	-79.703	9.331	-4.162	-7.350	-0.054
25	A	25	VAL	0	-0.045	-0.029	2.977	9.078	8.717	0.102	0.976	-0.717	0.001
26	A	26	GLU	-1	-0.773	-0.882	5.090	-22.802	-22.758	-0.001	-0.001	-0.042	0.000
333	A	333	LEU	-1	-0.856	-0.901	4.515	-33.285	-33.219	-0.001	-0.005	-0.061	0.000
5	A	5	VAL	0	0.000	-0.014	6.738	4.020	4.020	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.045	0.039	8.278	-0.324	-0.324	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.042	-0.031	9.136	0.931	0.931	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.021	0.006	11.758	0.689	0.689	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.025	-0.015	14.574	1.363	1.363	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.979	0.988	13.941	15.574	15.574	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.018	0.007	12.155	0.258	0.258	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.963	0.981	13.991	14.224	14.224	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.908	0.935	11.558	16.665	16.665	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.896	10.475	-18.357	-18.357	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.024	0.029	10.907	-1.344	-1.344	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.002	-0.006	7.749	-2.161	-2.161	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.851	-0.924	6.128	-30.888	-30.888	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.808	-0.884	6.746	-31.830	-31.830	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.009	-0.004	5.884	-3.923	-3.923	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.055	-0.025	8.213	1.049	1.049	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.014	0.004	10.697	0.914	0.914	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.033	-0.024	14.203	0.370	0.370	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.018	-0.014	16.595	0.308	0.308	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.008	0.029	17.884	0.537	0.537	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.006	-0.042	20.477	0.350	0.350	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.024	-0.014	22.517	-0.460	-0.460	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.957	-0.979	23.946	-10.824	-10.824	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.806	-0.875	20.208	-13.005	-13.005	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.036	-0.024	17.789	-0.709	-0.709	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.840	0.913	19.340	10.481	10.481	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.021	0.032	20.605	-0.182	-0.182	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.088	-0.055	15.060	-0.635	-0.635	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.001	0.007	15.441	-1.283	-1.283	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.072	0.052	15.775	-0.951	-0.951	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.774	0.867	11.967	19.132	19.132	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.053	-0.030	10.084	-2.244	-2.244	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.733	-0.865	8.996	-28.607	-28.607	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.030	0.003	10.497	1.271	1.271	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.023	-0.004	11.297	-0.916	-0.916	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.019	0.011	10.873	0.709	0.709	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.018	0.007	14.202	0.224	0.224	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.048	0.030	17.426	0.545	0.545	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.053	0.012	20.253	0.107	0.107	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.026	-0.011	22.440	0.434	0.434	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.028	0.023	19.491	0.209	0.209	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.884	0.942	22.520	11.013	11.013	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.022	0.014	19.676	-0.150	-0.150	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.042	0.010	23.285	0.107	0.107	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.978	0.981	25.175	9.760	9.760	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.836	-0.907	26.285	-10.981	-10.981	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.009	-0.006	20.950	-0.259	-0.259	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.013	-0.023	20.932	-0.585	-0.585	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.864	-0.916	22.928	-11.391	-11.391	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.015	0.018	21.612	0.094	0.094	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.048	-0.017	18.508	-0.820	-0.820	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.891	-0.946	18.399	-14.884	-14.884	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.857	0.942	11.004	24.322	24.322	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.033	0.007	14.007	-1.478	-1.478	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.798	0.894	11.894	25.169	25.169	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.006	0.001	12.418	0.995	0.995	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.023	0.011	14.423	-0.863	-0.863	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.050	-0.033	14.937	1.065	1.065	0.000	0.000	0.000	0.000
70	A	70	CYS	0	-0.011	-0.001	16.760	0.024	0.024	0.000	0.000	0.000	0.000
71	A	71	HIS	0	0.035	0.013	15.535	-0.558	-0.558	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.048	-0.061	18.927	0.434	0.434	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.041	0.033	22.686	-0.255	-0.255	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.015	-0.004	25.655	0.215	0.215	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.077	0.022	24.214	-0.444	-0.444	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.832	-0.891	25.565	-10.789	-10.789	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.065	-0.036	22.159	0.483	0.483	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.005	-0.003	21.500	-0.371	-0.371	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.853	-0.928	24.951	-10.545	-10.545	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.018	-0.002	24.608	-0.316	-0.316	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.828	-0.881	26.362	-9.851	-9.851	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.785	-0.862	25.808	-11.432	-11.432	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.008	-0.006	22.096	-0.270	-0.270	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.001	-0.021	23.157	-0.486	-0.486	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.874	0.931	25.334	10.963	10.963	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.810	0.883	22.155	12.634	12.634	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.049	0.026	21.665	-0.598	-0.598	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.068	-0.025	17.719	-0.961	-0.961	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.016	-0.016	17.432	0.712	0.712	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	-0.002	18.142	-0.858	-0.858	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.014	-0.013	17.555	0.344	0.344	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.867	0.946	20.014	12.485	12.485	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.010	0.000	19.385	-0.510	-0.510	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.072	-0.083	22.076	0.924	0.924	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.024	0.012	23.594	0.057	0.057	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.050	0.005	24.280	0.607	0.607	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.003	0.023	23.670	0.476	0.476	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.027	-0.021	26.203	0.459	0.459	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.854	-0.914	28.718	-9.539	-9.539	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.047	0.034	28.922	0.379	0.379	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.042	0.020	29.442	0.352	0.352	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.019	-0.004	32.033	0.370	0.370	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.966	-0.985	34.039	-8.678	-8.678	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.034	0.028	34.197	0.314	0.314	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.006	-0.033	35.757	0.263	0.263	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.015	-0.009	38.101	0.272	0.272	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.038	0.028	39.375	0.243	0.243	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.013	0.002	38.249	0.256	0.256	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.008	0.002	41.831	0.230	0.230	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.007	-0.008	43.707	0.237	0.237	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.030	-0.023	43.284	0.310	0.310	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.008	0.011	46.031	0.176	0.176	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.061	-0.012	47.782	0.159	0.159	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.893	0.929	49.445	6.198	6.198	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.855	0.935	50.050	6.176	6.176	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.033	0.025	47.043	0.075	0.075	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.030	0.010	45.628	0.037	0.037	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.032	-0.008	47.408	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.022	-0.005	50.986	0.093	0.093	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.834	-0.880	47.832	-6.407	-6.407	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.911	0.962	46.742	6.521	6.521	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.025	0.008	51.447	0.082	0.082	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.005	-0.010	52.720	0.102	0.102	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.803	0.872	47.125	6.461	6.461	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.820	0.907	51.934	5.835	5.835	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.021	0.024	56.004	0.090	0.090	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.892	-0.953	58.021	-5.223	-5.223	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.040	-0.018	57.819	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.838	-0.912	60.835	-4.782	-4.782	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.015	-0.003	64.106	0.066	0.066	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.015	0.010	63.422	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.078	0.032	63.895	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.819	0.901	62.252	4.993	4.993	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.022	0.003	58.534	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.059	-0.046	59.779	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.061	-0.033	63.280	0.087	0.087	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.018	0.031	63.987	0.024	0.024	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.041	-0.016	55.499	-0.081	-0.081	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.907	0.960	57.061	5.543	5.543	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.871	0.915	58.854	5.245	5.245	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.029	0.025	54.238	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.762	-0.843	54.702	-5.592	-5.592	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.004	-0.014	52.900	-0.110	-0.110	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.055	0.025	45.828	0.045	0.045	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.047	0.028	50.476	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.016	-0.016	52.525	0.119	0.119	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.811	0.926	50.870	5.978	5.978	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.829	0.907	50.601	5.794	5.794	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.026	0.011	44.795	0.027	0.027	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.077	0.028	45.829	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.027	-0.019	39.038	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.037	0.018	40.782	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.061	0.028	36.652	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	154	MET	0	0.000	0.008	36.053	-0.178	-0.178	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.026	0.009	31.943	-0.205	-0.205	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.022	-0.013	28.589	0.227	0.227	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.096	0.051	29.459	0.201	0.201	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.061	0.033	32.615	0.255	0.255	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.924	0.951	31.592	10.166	10.166	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.013	0.021	32.774	0.218	0.218	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.012	0.018	34.908	0.191	0.191	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.012	-0.015	37.831	0.223	0.223	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.884	0.930	32.709	9.566	9.566	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.834	0.907	33.283	9.345	9.345	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.016	0.003	40.242	0.206	0.206	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.021	0.004	42.750	0.208	0.208	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.004	0.003	43.379	0.200	0.200	0.000	0.000	0.000	0.000
168	A	168	PHE	0	-0.015	-0.007	43.065	0.172	0.172	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.012	0.007	47.979	0.158	0.158	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.033	-0.003	46.056	0.132	0.132	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.898	0.944	49.181	6.157	6.157	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.026	0.023	42.503	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.027	-0.022	46.320	0.131	0.131	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.063	-0.058	39.065	-0.222	-0.222	0.000	0.000	0.000	0.000
175	A	175	TRP	0	0.096	0.049	39.912	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.042	-0.061	36.439	-0.321	-0.321	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.875	0.950	35.865	8.643	8.643	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.089	0.059	31.881	0.341	0.341	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.894	0.917	36.090	7.284	7.284	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.800	0.899	33.354	9.169	9.169	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.100	0.049	37.767	0.066	0.066	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.003	-0.015	34.259	0.235	0.235	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.003	-0.004	35.414	-0.096	-0.096	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.751	-0.818	38.641	-7.469	-7.469	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.949	0.969	41.106	7.882	7.882	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.908	-0.947	36.848	-8.766	-8.766	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.000	-0.011	37.532	0.077	0.077	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.927	0.963	42.069	6.900	6.900	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.025	0.035	42.453	0.139	0.139	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.893	0.930	44.559	6.310	6.310	0.000	0.000	0.000	0.000
191	A	191	TYR	0	-0.021	-0.014	42.004	-0.117	-0.117	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.076	-0.022	44.960	0.197	0.197	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.817	-0.898	45.576	-7.033	-7.033	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.009	-0.005	43.076	0.105	0.105	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.730	-0.849	46.421	-6.505	-6.505	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.776	-0.870	50.056	-6.119	-6.119	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.075	-0.018	44.647	0.073	0.073	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.019	0.012	46.754	0.018	0.018	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.833	-0.898	50.072	-5.809	-5.809	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.796	0.877	52.432	6.103	6.103	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.056	-0.049	49.170	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.837	-0.897	51.366	-5.869	-5.869	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.002	-0.007	46.353	0.023	0.023	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.018	0.012	44.781	-0.051	-0.051	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.006	-0.009	39.720	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.024	-0.001	39.508	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.014	-0.007	35.306	-0.134	-0.134	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.040	-0.016	34.738	-0.226	-0.226	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.022	0.026	30.613	-0.040	-0.040	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.032	0.026	32.305	0.290	0.290	0.000	0.000	0.000	0.000
211	A	211	THR	0	-0.016	-0.027	32.052	-0.290	-0.290	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.915	0.931	33.759	9.428	9.428	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.830	-0.884	36.915	-8.368	-8.368	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.108	-0.079	35.645	0.133	0.133	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.040	0.023	38.445	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.052	-0.041	39.709	0.262	0.262	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.021	-0.001	40.597	0.172	0.172	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.040	-0.032	43.223	0.164	0.164	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.092	0.047	45.810	0.147	0.147	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.797	-0.910	47.954	-5.819	-5.819	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.846	-0.903	51.461	-5.683	-5.683	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.740	0.834	45.275	6.899	6.899	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.018	-0.015	48.969	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.807	0.895	51.274	5.852	5.852	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.800	0.896	51.766	6.073	6.073	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.048	-0.027	48.147	-0.034	-0.034	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.844	-0.908	52.779	-5.380	-5.380	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.032	-0.016	56.122	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.772	0.896	51.796	5.970	5.970	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.028	-0.044	48.908	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.004	0.006	44.613	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.013	-0.011	40.626	0.007	0.007	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.006	-0.027	38.248	-0.264	-0.264	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.024	0.013	33.827	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.018	0.034	33.579	-0.309	-0.309	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.810	0.857	28.547	9.903	9.903	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.075	0.061	35.502	0.182	0.182	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.057	0.029	37.427	0.146	0.146	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.063	-0.013	36.342	0.011	0.011	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.072	-0.048	39.905	0.159	0.159	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.784	-0.873	43.026	-6.687	-6.687	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.782	-0.892	41.788	-7.293	-7.293	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.860	0.966	45.398	6.357	6.357	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.074	0.028	48.634	0.142	0.142	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.017	-0.010	46.177	0.121	0.121	0.000	0.000	0.000	0.000
246	A	246	THR	0	-0.061	-0.057	47.918	0.075	0.075	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.830	-0.919	50.220	-5.718	-5.718	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.005	0.000	52.233	0.129	0.129	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.031	-0.007	49.766	0.071	0.071	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.768	0.877	53.179	5.887	5.887	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.030	-0.016	55.794	0.161	0.161	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.023	-0.002	56.966	0.088	0.088	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.862	0.943	56.128	5.395	5.395	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.012	0.002	48.704	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.814	0.913	53.383	5.702	5.702	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.007	-0.015	50.394	0.036	0.036	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.023	0.009	42.019	-0.096	-0.096	0.000	0.000	0.000	0.000
258	A	258	ALA	0	-0.007	-0.009	42.866	0.026	0.026	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.019	-0.032	39.476	-0.139	-0.139	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.747	-0.827	33.784	-8.870	-8.870	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.054	-0.006	33.836	-0.169	-0.169	0.000	0.000	0.000	0.000
262	A	262	PHE	0	0.001	-0.013	36.653	0.276	0.276	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.876	-0.931	37.287	-7.641	-7.641	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.931	0.967	37.934	7.386	7.386	0.000	0.000	0.000	0.000
265	A	265	GLU	-1	-0.808	-0.859	33.473	-8.878	-8.878	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.037	-0.030	34.167	-0.087	-0.087	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.015	0.002	36.368	0.141	0.141	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.935	0.962	36.847	7.775	7.775	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.938	-0.959	42.072	-6.492	-6.492	0.000	0.000	0.000	0.000
270	A	270	HIS	0	0.012	-0.014	43.582	0.045	0.045	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.848	-0.917	46.841	-5.850	-5.850	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.034	-0.001	45.508	0.141	0.141	0.000	0.000	0.000	0.000
273	A	273	PHE	0	0.004	-0.008	42.696	0.040	0.040	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.900	0.964	48.412	5.903	5.903	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.011	0.005	50.971	0.104	0.104	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.819	-0.906	49.921	-6.149	-6.149	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.027	0.000	50.496	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.799	-0.912	51.763	-5.804	-5.804	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.023	-0.012	46.776	-0.124	-0.124	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.033	-0.015	42.648	0.040	0.040	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.004	0.007	41.921	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.036	-0.047	36.966	0.104	0.104	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.023	-0.017	35.465	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	284	HIS	0	-0.069	-0.048	30.820	-0.465	-0.465	0.000	0.000	0.000	0.000
285	A	285	TYR	0	-0.003	-0.016	30.921	-0.240	-0.240	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.016	0.004	31.534	-0.137	-0.137	0.000	0.000	0.000	0.000
287	A	287	GLY	0	-0.008	-0.021	27.898	-0.085	-0.085	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.080	-0.033	27.020	-0.501	-0.501	0.000	0.000	0.000	0.000
289	A	289	ALA	0	0.051	0.031	27.604	0.348	0.348	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.006	-0.007	25.739	-0.457	-0.457	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.797	-0.913	24.033	-11.124	-11.124	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.006	-0.001	23.430	-0.589	-0.589	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.095	-0.063	22.017	-0.954	-0.954	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.979	-0.973	19.402	-14.170	-14.170	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.779	-0.882	18.446	-15.325	-15.325	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.013	-0.012	18.597	-0.863	-0.863	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.013	0.013	15.651	-0.671	-0.671	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.006	-0.011	13.718	-1.655	-1.655	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.836	0.887	14.824	15.452	15.452	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.015	0.014	15.422	-0.347	-0.347	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.004	0.015	9.987	-0.947	-0.947	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.859	-0.914	11.818	-19.558	-19.558	0.000	0.000	0.000	0.000
303	A	303	ASN	0	-0.032	-0.031	13.914	-0.602	-0.602	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.001	0.005	8.790	0.090	0.090	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.015	-0.023	7.003	-1.367	-1.367	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.878	0.955	10.698	17.058	17.058	0.000	0.000	0.000	0.000
307	A	307	VAL	0	0.044	0.028	13.790	-0.068	-0.068	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.002	0.004	8.083	-0.156	-0.156	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.927	0.981	8.796	26.986	26.986	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.007	0.009	11.583	1.013	1.013	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.944	-0.974	14.391	-19.356	-19.356	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.019	-0.007	16.723	-0.360	-0.360	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.029	-0.004	17.693	0.439	0.439	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.935	-0.976	19.862	-12.749	-12.749	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.824	-0.883	21.141	-12.863	-12.863	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.013	-0.002	20.455	-0.247	-0.247	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.080	-0.047	22.338	0.711	0.711	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.007	-0.008	22.729	0.145	0.145	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.933	0.967	24.712	11.558	11.558	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.847	-0.941	26.080	-11.348	-11.348	0.000	0.000	0.000	0.000
321	A	321	VAL	0	-0.039	-0.004	21.968	0.142	0.142	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.056	-0.019	22.340	-0.385	-0.385	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.919	-0.965	24.577	-11.170	-11.170	0.000	0.000	0.000	0.000
324	A	324	VAL	0	-0.101	-0.030	25.167	0.173	0.173	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.847	0.902	17.963	16.391	16.391	0.000	0.000	0.000	0.000
326	A	326	PRO	0	0.062	0.061	21.487	-0.672	-0.672	0.000	0.000	0.000	0.000
327	A	327	ILE	0	-0.012	0.002	17.213	-0.577	-0.577	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.900	-0.942	16.985	-17.521	-17.521	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.012	-0.022	16.542	-0.532	-0.532	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.078	-0.033	14.930	-0.459	-0.459	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.866	0.933	11.851	22.229	22.229	0.000	0.000	0.000	0.000
332	A	332	MET	0	-0.078	-0.034	8.312	-0.158	-0.158	0.000	0.000	0.000	0.000

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