FMO DATABASE

FMODB ID: 55J2Z

Calculation Name: 1WOS-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WOS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY54

Base Structure: X-ray

Registration Date: 2025-10-05

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5891797.504065
FMO2-HF: Nuclear repulsion	5751668.68072
FMO2-HF: Total energy	-140128.823345
FMO2-MP2: Total energy	-140537.379328

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.
-162.326	-155.24	16.635	-6.477	-17.246	-0.098

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 : 0.770 / q_NPA : 0.905

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	ARG	1	0.844	0.894	3.000	44.477	46.905	0.176	-1.126	-1.479	-0.005
17	A	17	MET	0	-0.009	0.012	4.769	0.977	1.067	-0.001	-0.003	-0.086	0.000
19	A	19	ASP	-1	-0.836	-0.921	2.396	-60.824	-57.895	4.030	-2.782	-4.176	-0.028
20	A	20	PHE	0	-0.010	-0.007	3.791	5.826	4.688	0.094	1.305	-0.262	0.000
22	A	22	GLY	0	0.003	0.006	3.186	0.619	0.947	0.027	-0.104	-0.251	0.000
23	A	23	TRP	0	-0.027	-0.010	2.445	-26.047	-22.548	2.348	-2.902	-2.945	-0.033
24	A	24	GLU	-1	-0.824	-0.916	2.217	-61.557	-59.319	9.813	-4.417	-7.634	-0.031
25	A	25	MET	0	-0.001	0.004	3.318	5.200	1.912	0.148	3.552	-0.413	-0.001
4	A	4	THR	0	0.095	0.053	5.670	1.805	1.805	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.032	0.016	8.713	-0.599	-0.599	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.023	0.004	11.615	0.964	0.964	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.011	-0.012	5.490	-0.305	-0.305	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.855	-0.918	9.589	-18.507	-18.507	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.886	0.921	12.199	17.329	17.329	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.045	-0.024	9.525	1.729	1.729	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.014	-0.007	8.492	0.517	0.517	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.928	-0.943	11.172	-14.999	-14.999	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.078	-0.045	14.616	1.267	1.267	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.020	0.000	13.288	0.612	0.612	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.026	-0.005	10.811	0.248	0.248	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.900	0.951	9.344	16.007	16.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.050	-0.031	5.007	0.403	0.403	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.025	0.010	6.083	-2.013	-2.013	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.059	0.029	6.815	0.092	0.092	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.007	9.453	1.264	1.264	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.035	-0.039	11.060	1.188	1.188	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.024	-0.036	12.732	-1.036	-1.036	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.030	-0.031	15.178	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.017	-0.021	17.714	0.173	0.173	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.048	0.027	15.234	0.205	0.205	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.015	-0.011	18.651	0.285	0.285	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.814	-0.867	21.608	-11.723	-11.723	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.698	-0.851	16.756	-15.634	-15.634	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.007	20.749	0.126	0.126	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.065	-0.039	22.924	0.527	0.527	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.017	0.014	23.382	0.328	0.328	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.011	-0.005	21.879	0.216	0.216	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.729	0.833	24.971	11.213	11.213	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.926	0.978	28.125	9.468	9.468	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.034	-0.039	27.941	0.249	0.249	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.029	0.015	24.217	0.110	0.110	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.005	0.010	22.068	-0.130	-0.130	0.000	0.000	0.000	0.000
45	A	45	MET	0	-0.067	-0.014	18.733	0.261	0.261	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.030	-0.021	15.811	-0.434	-0.434	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.751	-0.852	11.217	-22.515	-22.515	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.064	-0.048	12.640	-0.846	-0.846	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.014	-0.009	11.493	0.660	0.660	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.021	0.021	8.326	-0.983	-0.983	0.000	0.000	0.000	0.000
51	A	51	MET	0	-0.082	-0.041	9.990	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.026	0.016	13.439	-0.745	-0.745	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.802	-0.894	15.108	-16.559	-16.559	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.048	-0.035	17.137	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.020	0.004	21.157	0.464	0.464	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.006	-0.004	24.541	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.891	0.927	27.589	10.677	10.677	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.064	0.043	30.774	-0.054	-0.054	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.063	0.030	34.387	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.892	-0.930	35.994	-8.146	-8.146	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.026	-0.007	31.524	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.018	-0.017	32.193	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.035	0.007	34.171	-0.066	-0.066	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.003	0.011	27.534	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.002	-0.006	27.508	-0.253	-0.253	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.793	-0.897	30.503	-8.955	-8.955	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.028	0.024	32.279	0.023	0.023	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.009	-0.001	26.541	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.057	-0.021	27.095	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.020	-0.031	29.510	0.243	0.243	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.006	-0.011	31.025	0.732	0.732	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.832	-0.879	32.800	-8.304	-8.304	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.045	0.015	30.127	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.060	-0.040	33.978	0.134	0.134	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.053	-0.063	37.530	0.055	0.055	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.047	-0.006	32.274	0.110	0.110	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.029	0.022	36.593	0.043	0.043	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.837	-0.933	34.974	-8.698	-8.698	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	0.000	32.534	0.142	0.142	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.812	0.900	32.453	8.993	8.993	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.034	0.014	27.390	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.048	-0.021	28.624	0.295	0.295	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.029	-0.035	23.377	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.021	-0.031	26.123	0.713	0.713	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.043	0.029	25.266	-0.483	-0.483	0.000	0.000	0.000	0.000
86	A	86	MET	0	0.012	0.031	23.919	0.246	0.246	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.029	-0.002	25.318	-0.262	-0.262	0.000	0.000	0.000	0.000
88	A	88	ASN	0	0.051	0.029	25.849	0.354	0.354	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.802	-0.930	28.043	-9.303	-9.303	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.064	-0.032	30.196	0.592	0.592	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.003	-0.010	31.193	0.152	0.152	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.003	0.003	27.444	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.004	-0.018	23.011	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.001	0.013	21.064	-0.487	-0.487	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.722	-0.825	18.585	-17.209	-17.209	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.865	-0.912	20.421	-13.138	-13.138	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.022	-0.003	20.603	-0.645	-0.645	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.014	0.006	22.187	0.705	0.705	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.024	-0.009	23.569	-0.417	-0.417	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.006	-0.019	23.371	0.346	0.346	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.839	0.909	27.997	8.606	8.606	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.075	-0.039	28.676	0.120	0.120	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.009	0.009	31.758	0.299	0.299	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.020	0.000	34.140	-0.214	-0.214	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.852	-0.922	34.966	-8.591	-8.591	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.901	-0.955	29.222	-10.949	-10.949	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.016	0.010	28.962	0.163	0.163	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.005	0.008	21.804	-0.256	-0.256	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.032	-0.015	22.383	0.267	0.267	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.044	0.032	18.230	-0.577	-0.577	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.016	-0.017	16.380	0.583	0.583	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.006	-0.025	14.934	-1.566	-1.566	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.005	0.005	9.635	-0.307	-0.307	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.064	-0.038	10.769	-1.608	-1.608	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.036	-0.032	11.681	-0.345	-0.345	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.016	0.037	11.329	1.121	1.121	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.879	-0.954	12.457	-19.935	-19.935	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.758	0.884	15.205	16.689	16.689	0.000	0.000	0.000	0.000
119	A	119	ASP	0	-0.023	-0.067	17.639	1.160	1.160	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.024	0.018	18.066	0.986	0.986	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.009	0.003	17.826	1.210	1.210	0.000	0.000	0.000	0.000
122	A	122	TRP	0	0.006	0.026	21.178	0.841	0.841	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.033	0.002	21.648	0.616	0.616	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.942	0.981	22.415	14.032	14.032	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.059	-0.035	24.973	0.617	0.617	0.000	0.000	0.000	0.000
126	A	126	HIS	1	0.841	0.923	27.022	11.243	11.243	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.022	-0.012	28.166	0.333	0.333	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.902	0.941	30.033	9.065	9.065	0.000	0.000	0.000	0.000
129	A	129	ASN	0	-0.053	-0.035	32.675	0.146	0.146	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.038	0.031	33.070	0.197	0.197	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.909	-0.952	34.549	-8.675	-8.675	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.051	-0.032	30.538	-0.089	-0.089	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.937	-0.951	28.804	-10.488	-10.488	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.041	-0.030	23.625	-0.206	-0.206	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.040	-0.034	22.883	-0.297	-0.297	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.021	0.010	15.161	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.027	0.013	18.932	0.041	0.041	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.067	0.013	13.707	-0.173	-0.173	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.988	-0.974	12.413	-25.115	-25.115	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.085	-0.041	14.152	0.213	0.213	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.050	-0.042	15.813	0.943	0.943	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.004	-0.008	14.604	-1.496	-1.496	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.020	0.017	15.089	1.217	1.217	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.015	-0.008	15.732	-0.856	-0.856	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.020	0.014	17.963	0.840	0.840	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.009	-0.013	19.901	-0.272	-0.272	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.001	-0.007	21.670	0.493	0.493	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.071	0.023	24.505	-0.231	-0.231	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.034	-0.008	27.544	0.155	0.155	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.948	0.996	30.341	9.098	9.098	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.029	0.010	27.242	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	152	GLN	0	0.038	-0.007	28.704	-0.169	-0.169	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.938	-0.977	31.495	-8.634	-8.634	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.025	-0.031	28.246	0.054	0.054	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.007	-0.001	26.136	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.008	-0.005	29.352	0.093	0.093	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.947	-0.967	31.803	-9.067	-9.067	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.051	-0.023	27.069	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.023	-0.011	28.823	-0.310	-0.310	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.919	-0.960	31.348	-8.921	-8.921	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.775	-0.821	33.711	-8.644	-8.644	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.036	0.018	34.687	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.034	-0.037	30.208	-0.108	-0.108	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.781	-0.841	33.718	-8.274	-8.274	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.951	-0.964	36.634	-7.930	-7.930	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.065	-0.009	30.476	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.043	0.019	33.305	-0.124	-0.124	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.092	0.037	28.179	-0.284	-0.284	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.031	-0.022	25.672	0.105	0.105	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.051	-0.002	30.214	0.062	0.062	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.032	-0.027	28.188	-0.348	-0.348	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.848	0.901	29.596	9.053	9.053	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.906	0.970	28.542	10.224	10.224	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.020	-0.040	29.175	0.323	0.323	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.002	0.012	29.079	-0.432	-0.432	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.036	0.007	25.465	0.193	0.193	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.018	-0.018	25.936	-0.321	-0.321	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.018	0.013	27.688	-0.171	-0.171	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.080	-0.050	23.586	-0.186	-0.186	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.879	-0.924	26.806	-10.567	-10.567	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.070	-0.049	23.349	-0.703	-0.703	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.034	-0.008	24.265	0.602	0.602	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.029	0.016	24.399	-0.508	-0.508	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.044	0.007	24.639	0.359	0.359	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.717	0.839	26.250	9.075	9.075	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.022	-0.036	23.318	0.425	0.425	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.061	0.017	22.926	-0.093	-0.093	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.091	-0.062	17.968	-0.243	-0.243	0.000	0.000	0.000	0.000
189	A	189	THR	0	0.051	-0.006	21.809	-0.103	-0.103	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.047	0.025	23.972	0.188	0.188	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.773	-0.833	27.008	-9.469	-9.469	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.776	-0.858	28.039	-9.746	-9.746	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.013	-0.019	26.123	-0.309	-0.309	0.000	0.000	0.000	0.000
194	A	194	PHE	0	-0.001	-0.006	25.295	0.287	0.287	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.902	-0.917	19.867	-14.561	-14.561	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.008	0.001	21.063	0.575	0.575	0.000	0.000	0.000	0.000
197	A	197	MET	0	0.036	0.026	19.422	-0.700	-0.700	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.011	-0.005	18.542	0.743	0.743	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.755	-0.874	19.038	-14.129	-14.129	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.016	-0.009	14.663	0.048	0.048	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.794	0.877	16.462	12.861	12.861	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.004	-0.011	18.718	0.386	0.386	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.021	0.023	16.075	0.420	0.420	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.026	0.000	16.103	0.415	0.415	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.928	0.983	18.359	12.172	12.172	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.017	0.017	21.005	0.532	0.532	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.064	0.014	15.923	0.178	0.178	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.825	-0.933	19.944	-14.596	-14.596	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.044	-0.013	22.026	0.559	0.559	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.050	0.015	21.941	0.440	0.440	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.003	-0.007	20.135	0.286	0.286	0.000	0.000	0.000	0.000
212	A	212	ASN	0	-0.125	-0.060	23.352	0.597	0.597	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.035	0.021	26.978	0.279	0.279	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.024	-0.006	22.307	0.301	0.301	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.939	0.965	21.689	12.576	12.576	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.900	0.963	27.483	9.548	9.548	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.017	-0.001	28.933	0.346	0.346	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.894	-0.928	28.286	-10.034	-10.034	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.010	0.024	26.136	-0.077	-0.077	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.748	0.842	21.010	11.313	11.313	0.000	0.000	0.000	0.000
221	A	221	PRO	0	0.021	0.025	17.035	0.071	0.071	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.012	-0.016	17.570	0.236	0.236	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.035	0.014	13.541	-0.745	-0.745	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.001	-0.029	8.982	1.114	1.114	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.028	-0.016	12.971	0.632	0.632	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.020	0.006	14.912	0.860	0.860	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.986	1.006	14.851	17.409	17.409	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.813	-0.883	15.942	-14.505	-14.505	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.001	0.004	17.857	0.670	0.670	0.000	0.000	0.000	0.000
230	A	230	CYS	0	-0.039	-0.015	20.654	0.670	0.670	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.758	0.859	18.632	14.743	14.743	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	-0.005	21.418	0.474	0.474	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.714	-0.818	23.393	-10.440	-10.440	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.008	25.401	0.462	0.462	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.109	-0.053	26.034	0.455	0.455	0.000	0.000	0.000	0.000
236	A	236	TYR	0	0.007	0.018	23.007	0.136	0.136	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.024	0.009	22.373	-0.218	-0.218	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.016	0.025	14.558	-0.417	-0.417	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.061	0.023	16.432	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.013	0.000	16.184	-1.017	-1.017	0.000	0.000	0.000	0.000
241	A	241	GLN	0	-0.081	-0.043	14.861	0.580	0.580	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.746	-0.845	18.765	-12.585	-12.585	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.023	0.018	21.051	0.602	0.602	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.834	-0.910	20.177	-13.933	-13.933	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.747	-0.873	21.027	-13.698	-13.698	0.000	0.000	0.000	0.000
246	A	246	ASN	0	-0.099	-0.033	23.464	0.835	0.835	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.034	-0.020	25.161	0.331	0.331	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.072	0.037	27.162	-0.089	-0.089	0.000	0.000	0.000	0.000
249	A	249	PRO	0	0.073	0.015	28.830	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.036	-0.018	30.000	0.082	0.082	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.818	-0.874	30.155	-9.659	-9.659	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.030	0.001	26.021	0.040	0.040	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.059	-0.019	28.979	-0.088	-0.088	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.006	0.001	25.815	0.127	0.127	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.017	-0.025	30.495	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	TRP	0	0.029	0.012	29.357	0.217	0.217	0.000	0.000	0.000	0.000
257	A	257	VAL	0	-0.027	-0.002	28.790	0.126	0.126	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.002	0.010	31.990	-0.174	-0.174	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.888	0.955	34.234	8.830	8.830	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.012	-0.005	37.189	0.026	0.026	0.000	0.000	0.000	0.000
261	A	261	ASN	0	-0.008	-0.007	39.353	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.789	0.911	33.425	9.335	9.335	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.918	-0.970	38.327	-8.015	-8.015	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.009	-0.003	32.670	-0.080	-0.080	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.005	0.004	29.697	0.129	0.129	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.022	0.015	31.725	-0.203	-0.203	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.830	0.936	33.195	7.932	7.932	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.850	-0.960	36.374	-7.439	-7.439	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.058	-0.003	34.257	0.183	0.183	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.006	-0.013	31.723	0.076	0.076	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.009	35.700	0.114	0.114	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.925	0.967	39.107	7.829	7.829	0.000	0.000	0.000	0.000
273	A	273	ALA	0	-0.046	-0.013	34.894	0.054	0.054	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.878	0.947	36.966	7.993	7.993	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.917	-0.959	38.767	-7.029	-7.029	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.875	0.941	39.725	7.813	7.813	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.034	0.029	34.990	-0.201	-0.201	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.840	-0.927	36.623	-7.509	-7.509	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.808	0.871	28.251	10.130	10.130	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.857	0.928	32.807	8.187	8.187	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.038	0.041	25.885	0.010	0.010	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.049	-0.023	30.039	0.187	0.187	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.048	0.032	29.519	-0.341	-0.341	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.022	-0.014	29.537	0.380	0.380	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.782	-0.883	29.563	-9.009	-9.009	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.022	27.335	0.216	0.216	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.015	-0.010	31.093	0.061	0.061	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.018	-0.012	31.313	-0.196	-0.196	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.932	0.952	27.448	9.319	9.319	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.935	0.987	25.692	10.077	10.077	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.045	0.052	20.500	0.255	0.255	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.004	0.004	22.964	-0.154	-0.154	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.945	0.962	15.810	14.909	14.909	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.940	0.976	18.397	14.586	14.586	0.000	0.000	0.000	0.000
295	A	295	GLY	0	-0.029	-0.013	21.019	-0.294	-0.294	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.022	-0.005	22.438	0.107	0.107	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.846	-0.925	25.978	-10.239	-10.239	0.000	0.000	0.000	0.000
298	A	298	VAL	0	-0.028	-0.011	29.175	0.097	0.097	0.000	0.000	0.000	0.000
299	A	299	LEU	0	-0.003	-0.008	31.737	0.122	0.122	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.884	0.932	35.445	7.496	7.496	0.000	0.000	0.000	0.000
301	A	301	ASN	0	-0.032	-0.025	38.760	0.055	0.055	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.027	0.021	39.427	0.146	0.146	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.924	-0.944	39.082	-7.474	-7.474	0.000	0.000	0.000	0.000
304	A	304	ARG	1	0.836	0.898	28.439	9.809	9.809	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.005	-0.001	34.230	0.079	0.079	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.027	0.009	31.424	0.005	0.005	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.865	-0.911	25.991	-10.356	-10.356	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.032	-0.011	23.336	0.061	0.061	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.083	-0.064	22.525	-0.104	-0.104	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.037	-0.014	20.492	-1.025	-1.025	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.010	-0.010	20.550	0.684	0.684	0.000	0.000	0.000	0.000
312	A	312	ASN	0	-0.031	-0.032	17.919	-0.333	-0.333	0.000	0.000	0.000	0.000
313	A	313	PHE	0	-0.056	-0.031	21.570	0.675	0.675	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.000	-0.012	23.309	-0.174	-0.174	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.042	-0.030	24.130	0.377	0.377	0.000	0.000	0.000	0.000
316	A	316	THR	0	-0.041	-0.045	27.059	0.412	0.412	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.009	0.008	29.366	0.349	0.349	0.000	0.000	0.000	0.000
318	A	318	GLY	0	-0.008	0.006	29.830	0.272	0.272	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.789	0.880	29.281	8.750	8.750	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.001	-0.012	26.316	-0.479	-0.479	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.007	0.003	25.048	0.412	0.412	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.014	-0.006	24.894	-0.515	-0.515	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.006	0.007	24.031	0.481	0.481	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.053	0.024	25.410	-0.321	-0.321	0.000	0.000	0.000	0.000
325	A	325	LEU	0	0.004	0.027	26.846	0.289	0.289	0.000	0.000	0.000	0.000
326	A	326	VAL	0	0.007	-0.003	28.836	0.073	0.073	0.000	0.000	0.000	0.000
327	A	327	SER	0	0.071	0.033	32.452	0.126	0.126	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.838	0.896	35.781	7.506	7.506	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.043	-0.020	38.098	0.129	0.129	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.013	0.011	35.327	0.178	0.178	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.854	0.903	38.230	7.003	7.003	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.019	-0.006	37.424	-0.068	-0.068	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.002	0.003	39.093	0.205	0.205	0.000	0.000	0.000	0.000
334	A	334	ASP	-1	-0.790	-0.859	38.511	-7.329	-7.329	0.000	0.000	0.000	0.000
335	A	335	GLN	0	0.031	0.016	38.115	-0.216	-0.216	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.045	-0.033	34.276	0.075	0.075	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.015	0.013	34.797	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.004	-0.005	27.967	-0.123	-0.123	0.000	0.000	0.000	0.000
339	A	339	VAL	0	0.015	0.003	29.717	0.123	0.123	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.020	-0.011	25.082	-0.496	-0.496	0.000	0.000	0.000	0.000
341	A	341	PRO	0	-0.001	-0.008	23.785	0.299	0.299	0.000	0.000	0.000	0.000
342	A	342	GLY	0	-0.027	-0.021	26.941	0.124	0.124	0.000	0.000	0.000	0.000
343	A	343	GLY	0	0.021	0.014	30.111	0.292	0.292	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.908	0.959	30.702	9.453	9.453	0.000	0.000	0.000	0.000
345	A	345	LEU	0	0.047	0.027	31.311	-0.252	-0.252	0.000	0.000	0.000	0.000
346	A	346	VAL	0	-0.050	-0.018	29.938	0.115	0.115	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.891	-0.935	32.827	-7.716	-7.716	0.000	0.000	0.000	0.000
348	A	348	ALA	0	-0.004	-0.006	32.014	-0.237	-0.237	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.032	0.034	33.949	0.232	0.232	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.022	-0.004	34.316	-0.262	-0.262	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.022	0.009	32.918	0.306	0.306	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.938	0.955	34.723	7.544	7.544	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.892	0.967	29.469	9.696	9.696	0.000	0.000	0.000	0.000
354	A	354	PRO	0	-0.049	-0.039	30.106	0.307	0.307	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.025	-0.022	27.413	0.295	0.295	0.000	0.000	0.000	0.000
356	A	356	TYR	0	-0.060	-0.032	29.120	0.348	0.348	0.000	0.000	0.000	0.000
357	A	357	ARG	1	0.899	0.941	30.692	8.555	8.555	0.000	0.000	0.000	0.000
358	A	358	GLY	0	0.042	0.035	31.109	0.206	0.206	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.055	-0.062	31.164	0.108	0.108	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.084	-0.025	29.044	-0.019	-0.019	0.000	0.000	0.000	0.000
361	A	361	ARG	0	-0.076	-0.070	31.605	-0.225	-0.225	0.000	0.000	0.000	0.000

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