FMO DATABASE

FMODB ID: 8QYYY

Calculation Name: 4WIN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nitrate ion

Ligand 3-letter code: NO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4WIN

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IJR9

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	228
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3086960.848886
FMO2-HF: Nuclear repulsion	2991948.96821
FMO2-HF: Total energy	-95011.880676
FMO2-MP2: Total energy	-95280.691311

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:6:TYR)

Summations of interaction energy for fragment #1(A:6:TYR)

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.
27.971	35.067	1.762	-2.316	-6.542	-0.005

Interaction energy analysis for fragmet #1(A:6:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.902

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	8	LYS	1	0.880	0.965	2.705	57.262	59.896	0.487	-0.964	-2.157	-0.002
4	A	9	ILE	0	0.015	0.017	5.339	3.234	3.295	-0.001	-0.003	-0.057	0.000
27	A	32	PHE	0	-0.022	-0.015	2.667	-4.294	-0.883	1.278	-1.089	-3.600	-0.003
28	A	33	SER	0	0.023	0.011	4.539	0.390	0.426	-0.001	-0.014	-0.021	0.000
44	A	49	ASN	0	-0.054	-0.034	3.679	9.828	10.384	0.000	-0.209	-0.347	0.000
228	A	233	LYS	0	0.108	0.073	4.367	-25.723	-25.325	-0.001	-0.037	-0.360	0.000
5	A	10	LEU	0	-0.013	-0.006	8.460	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	11	VAL	0	-0.012	-0.009	10.978	1.495	1.495	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.023	0.004	13.701	0.011	0.011	0.000	0.000	0.000	0.000
8	A	13	ASN	0	0.006	-0.014	17.010	1.054	1.054	0.000	0.000	0.000	0.000
9	A	14	PHE	0	0.013	-0.001	19.709	0.239	0.239	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.039	0.018	22.768	0.600	0.600	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.041	-0.008	21.717	0.611	0.611	0.000	0.000	0.000	0.000
12	A	17	GLN	0	0.026	0.005	23.090	-0.245	-0.245	0.000	0.000	0.000	0.000
13	A	18	TYR	0	0.050	0.025	22.688	0.055	0.055	0.000	0.000	0.000	0.000
14	A	19	PHE	0	0.003	0.008	15.678	-0.506	-0.506	0.000	0.000	0.000	0.000
15	A	20	HIS	0	0.037	0.004	15.391	-1.011	-1.011	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.013	-0.006	16.848	-0.628	-0.628	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.032	0.026	13.993	-0.362	-0.362	0.000	0.000	0.000	0.000
18	A	23	VAL	0	0.017	0.013	11.713	-0.937	-0.937	0.000	0.000	0.000	0.000
19	A	24	LYS	1	0.892	0.951	12.675	14.322	14.322	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.882	0.954	14.535	13.730	13.730	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.028	0.011	9.622	-0.469	-0.469	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.025	0.011	10.038	-2.934	-2.934	0.000	0.000	0.000	0.000
23	A	28	ASN	0	-0.092	-0.044	11.236	-0.582	-0.582	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.009	0.016	10.773	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.750	0.875	7.988	19.816	19.816	0.000	0.000	0.000	0.000
26	A	31	ILE	0	0.046	0.028	6.274	-3.354	-3.354	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.908	-0.965	7.193	-32.038	-32.038	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.034	-0.010	8.956	1.565	1.565	0.000	0.000	0.000	0.000
31	A	36	LYS	1	0.941	0.973	12.618	20.511	20.511	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.829	-0.913	15.618	-14.400	-14.400	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.006	-0.006	19.025	-0.422	-0.422	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.025	0.019	21.493	0.109	0.109	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.036	-0.013	15.770	0.037	0.037	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.873	-0.950	18.894	-12.801	-12.801	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.034	0.015	17.431	-0.969	-0.969	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.871	0.922	16.962	13.889	13.889	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.878	-0.934	15.600	-17.160	-17.160	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.011	-0.029	12.252	-1.532	-1.532	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.844	0.930	12.389	19.079	19.079	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.873	-0.922	11.591	-21.505	-21.505	0.000	0.000	0.000	0.000
43	A	48	MET	0	-0.044	-0.005	7.987	-3.184	-3.184	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.031	-0.018	6.369	-5.228	-5.228	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.874	0.937	6.682	35.424	35.424	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.063	0.022	9.746	2.083	2.083	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.051	-0.017	11.248	-1.587	-1.587	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.002	-0.002	13.174	0.804	0.804	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.022	0.003	15.703	-0.193	-0.193	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.010	-0.019	19.023	0.309	0.309	0.000	0.000	0.000	0.000
52	A	57	GLY	0	0.061	0.022	20.420	0.356	0.356	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.002	-0.019	23.727	-0.449	-0.449	0.000	0.000	0.000	0.000
54	A	59	PRO	0	-0.035	-0.009	26.506	0.196	0.196	0.000	0.000	0.000	0.000
55	A	60	TYR	0	0.006	0.011	27.881	0.380	0.380	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.070	0.041	31.299	-0.161	-0.161	0.000	0.000	0.000	0.000
57	A	62	VAL	0	0.041	0.016	29.222	0.023	0.023	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.039	-0.030	31.635	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.957	-0.963	34.571	-8.131	-8.131	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.006	-0.007	34.206	-0.255	-0.255	0.000	0.000	0.000	0.000
61	A	66	GLY	0	-0.020	-0.014	32.975	0.072	0.072	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.017	-0.012	30.794	-0.215	-0.215	0.000	0.000	0.000	0.000
63	A	68	PRO	0	-0.044	0.006	25.370	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	69	HIS	1	0.851	0.909	26.371	10.548	10.548	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.009	0.008	19.683	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.899	0.951	22.530	13.402	13.402	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.892	0.939	23.216	10.781	10.781	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.888	-0.946	22.711	-13.262	-13.262	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.028	-0.011	18.008	-0.552	-0.552	0.000	0.000	0.000	0.000
70	A	75	PHE	0	0.036	0.005	19.451	-0.776	-0.776	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.828	-0.913	21.108	-12.004	-12.004	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.013	0.007	14.069	0.096	0.096	0.000	0.000	0.000	0.000
73	A	78	PHE	0	0.004	-0.010	14.336	-0.840	-0.840	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.025	0.025	18.090	-0.415	-0.415	0.000	0.000	0.000	0.000
75	A	80	GLU	-1	-0.927	-0.963	21.016	-13.473	-13.473	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.863	0.926	15.485	16.908	16.908	0.000	0.000	0.000	0.000
77	A	82	LYS	1	0.813	0.919	16.451	13.835	13.835	0.000	0.000	0.000	0.000
78	A	83	ILE	0	-0.027	0.002	13.102	-0.610	-0.610	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.002	0.007	14.112	0.961	0.961	0.000	0.000	0.000	0.000
80	A	85	ILE	0	0.002	0.001	15.409	-1.036	-1.036	0.000	0.000	0.000	0.000
81	A	86	PHE	0	0.016	0.002	16.433	0.751	0.751	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.004	-0.002	18.575	-0.353	-0.353	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.016	-0.004	18.552	0.288	0.288	0.000	0.000	0.000	0.000
84	A	89	CYS	-1	-0.799	-0.799	22.344	-11.218	-11.218	0.000	0.000	0.000	0.000
85	A	90	TYR	0	-0.031	-0.077	25.303	0.142	0.142	0.000	0.000	0.000	0.000
86	A	91	GLY	0	0.017	0.012	22.491	0.112	0.112	0.000	0.000	0.000	0.000
87	A	92	MET	0	-0.051	-0.017	23.495	-0.295	-0.295	0.000	0.000	0.000	0.000
88	A	93	GLN	0	0.023	0.006	25.354	0.472	0.472	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.766	-0.858	24.249	-11.283	-11.283	0.000	0.000	0.000	0.000
90	A	95	ILE	0	-0.019	-0.012	21.668	0.085	0.085	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.004	-0.001	25.923	0.187	0.187	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.003	0.004	29.638	0.228	0.228	0.000	0.000	0.000	0.000
93	A	98	GLN	0	-0.087	-0.037	24.990	0.068	0.068	0.000	0.000	0.000	0.000
94	A	99	MET	0	-0.060	-0.022	26.422	-0.222	-0.222	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.006	-0.012	29.956	0.275	0.275	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.072	0.048	32.386	0.269	0.269	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.979	-0.987	33.596	-7.926	-7.926	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.007	-0.019	31.600	-0.138	-0.138	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.912	0.969	34.954	7.748	7.748	0.000	0.000	0.000	0.000
100	A	105	LYS	1	0.879	0.910	36.399	8.225	8.225	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.014	0.002	36.293	0.048	0.048	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.876	0.948	38.731	7.321	7.321	0.000	0.000	0.000	0.000
103	A	108	THR	0	-0.031	-0.051	40.494	0.190	0.190	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.013	0.012	36.927	-0.100	-0.100	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.739	-0.835	34.166	-8.743	-8.743	0.000	0.000	0.000	0.000
106	A	111	TYR	0	-0.026	-0.037	32.542	-0.338	-0.338	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.033	0.029	32.580	0.241	0.241	0.000	0.000	0.000	0.000
108	A	113	CYS	0	-0.062	-0.035	31.763	-0.191	-0.191	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.013	0.002	32.062	0.368	0.368	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.836	-0.894	32.056	-9.183	-9.183	0.000	0.000	0.000	0.000
111	A	116	VAL	0	-0.046	-0.035	29.728	0.150	0.150	0.000	0.000	0.000	0.000
112	A	117	ASN	0	0.020	0.025	31.924	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	118	ILE	0	0.013	-0.002	28.192	-0.143	-0.143	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.051	-0.020	31.369	0.245	0.245	0.000	0.000	0.000	0.000
115	A	120	ARG	1	0.727	0.816	31.908	8.980	8.980	0.000	0.000	0.000	0.000
116	A	121	ASN	0	-0.044	-0.056	34.601	0.311	0.311	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.872	-0.919	36.757	-8.479	-8.479	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.021	-0.017	34.268	0.258	0.258	0.000	0.000	0.000	0.000
119	A	124	ILE	0	0.051	0.027	38.219	0.087	0.087	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.041	-0.028	39.853	0.191	0.191	0.000	0.000	0.000	0.000
121	A	126	ASN	0	-0.050	-0.023	38.759	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	ILE	0	-0.037	-0.001	37.013	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.020	-0.022	41.027	0.109	0.109	0.000	0.000	0.000	0.000
124	A	129	TYR	0	0.014	0.002	37.189	0.176	0.176	0.000	0.000	0.000	0.000
125	A	130	CYS	0	-0.022	0.000	43.267	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.849	0.896	44.296	6.052	6.052	0.000	0.000	0.000	0.000
127	A	132	ASN	0	-0.051	-0.024	42.270	0.225	0.225	0.000	0.000	0.000	0.000
128	A	133	PHE	0	0.005	-0.010	39.230	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	134	GLY	0	0.002	0.002	43.863	0.038	0.038	0.000	0.000	0.000	0.000
130	A	135	ASP	-1	-0.842	-0.882	46.796	-6.023	-6.023	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.007	0.006	45.460	0.077	0.077	0.000	0.000	0.000	0.000
132	A	137	SER	0	0.007	0.001	47.693	0.046	0.046	0.000	0.000	0.000	0.000
133	A	138	SER	0	-0.012	-0.024	47.700	0.021	0.021	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.071	0.031	42.298	-0.073	-0.073	0.000	0.000	0.000	0.000
135	A	140	MET	0	-0.005	-0.008	43.056	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.889	-0.941	44.661	-6.624	-6.624	0.000	0.000	0.000	0.000
137	A	142	LEU	0	0.003	0.027	40.694	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	143	TYR	0	-0.009	-0.038	37.111	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	144	SER	0	-0.047	-0.015	40.517	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.064	-0.033	41.432	0.046	0.046	0.000	0.000	0.000	0.000
141	A	146	TYR	0	-0.027	-0.019	36.303	-0.243	-0.243	0.000	0.000	0.000	0.000
142	A	147	LYS	1	0.842	0.928	32.420	9.731	9.731	0.000	0.000	0.000	0.000
143	A	148	LEU	0	0.055	0.033	33.839	-0.304	-0.304	0.000	0.000	0.000	0.000
144	A	149	MET	0	-0.045	-0.014	27.217	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	150	ASN	0	0.021	0.011	32.732	0.309	0.309	0.000	0.000	0.000	0.000
146	A	151	GLU	-1	-0.876	-0.921	29.255	-9.846	-9.846	0.000	0.000	0.000	0.000
147	A	152	THR	0	0.017	0.001	26.882	0.146	0.146	0.000	0.000	0.000	0.000
148	A	153	CYS	0	-0.007	0.007	25.024	-0.528	-0.528	0.000	0.000	0.000	0.000
149	A	154	CYS	0	0.052	0.013	21.052	0.052	0.052	0.000	0.000	0.000	0.000
150	A	155	LEU	0	0.009	0.015	19.064	-0.493	-0.493	0.000	0.000	0.000	0.000
151	A	156	PHE	0	-0.006	-0.022	21.367	-0.287	-0.287	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.858	-0.910	20.819	-13.876	-13.876	0.000	0.000	0.000	0.000
153	A	158	ASN	0	-0.036	-0.032	21.745	0.047	0.047	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.015	0.016	24.254	0.109	0.109	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.933	0.959	26.789	10.643	10.643	0.000	0.000	0.000	0.000
156	A	161	SER	0	0.000	0.012	30.130	0.395	0.395	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.734	-0.819	30.919	-9.581	-9.581	0.000	0.000	0.000	0.000
158	A	163	ILE	0	-0.027	-0.030	32.485	0.135	0.135	0.000	0.000	0.000	0.000
159	A	164	THR	0	-0.054	-0.041	27.365	-0.223	-0.223	0.000	0.000	0.000	0.000
160	A	165	THR	0	0.005	-0.014	29.783	0.141	0.141	0.000	0.000	0.000	0.000
161	A	166	VAL	0	-0.025	-0.027	26.650	-0.467	-0.467	0.000	0.000	0.000	0.000
162	A	167	TRP	0	-0.004	0.000	26.764	0.402	0.402	0.000	0.000	0.000	0.000
163	A	168	MET	0	-0.003	0.008	27.950	-0.494	-0.494	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.041	-0.045	29.265	0.338	0.338	0.000	0.000	0.000	0.000
165	A	170	HIS	1	0.826	0.898	30.163	9.009	9.009	0.000	0.000	0.000	0.000
166	A	171	ASN	0	0.016	-0.012	32.332	0.430	0.430	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.837	-0.881	33.038	-8.537	-8.537	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.815	-0.916	33.219	-8.467	-8.467	0.000	0.000	0.000	0.000
169	A	174	VAL	0	0.017	0.005	30.239	0.100	0.100	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.011	-0.012	33.585	0.127	0.127	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.863	0.957	35.993	8.670	8.670	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.014	0.002	31.733	-0.238	-0.238	0.000	0.000	0.000	0.000
173	A	178	PRO	0	0.019	0.009	29.047	0.159	0.159	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.853	-0.932	31.008	-9.200	-9.200	0.000	0.000	0.000	0.000
175	A	180	ASN	0	-0.038	-0.035	30.408	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	181	PHE	0	-0.015	-0.013	25.414	-0.245	-0.245	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.020	-0.013	29.118	0.302	0.302	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.017	-0.002	29.986	-0.345	-0.345	0.000	0.000	0.000	0.000
179	A	184	VAL	0	0.010	-0.013	26.912	0.118	0.118	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.030	-0.021	29.280	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.014	-0.013	31.366	0.055	0.055	0.000	0.000	0.000	0.000
182	A	187	SER	0	0.044	-0.006	33.885	-0.171	-0.171	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.907	-0.960	35.609	-7.399	-7.399	0.000	0.000	0.000	0.000
184	A	189	ASN	0	-0.036	0.000	37.744	0.378	0.378	0.000	0.000	0.000	0.000
185	A	190	CYS	0	-0.042	-0.004	33.847	-0.174	-0.174	0.000	0.000	0.000	0.000
186	A	191	LEU	0	0.038	0.045	35.323	-0.132	-0.132	0.000	0.000	0.000	0.000
187	A	192	ILE	0	-0.002	0.006	31.510	-0.174	-0.174	0.000	0.000	0.000	0.000
188	A	193	CYS	0	-0.008	0.015	31.013	-0.355	-0.355	0.000	0.000	0.000	0.000
189	A	194	SER	0	-0.012	-0.034	25.904	-0.494	-0.494	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.011	-0.003	26.433	0.397	0.397	0.000	0.000	0.000	0.000
191	A	196	TYR	0	0.029	-0.002	23.066	-0.282	-0.282	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.015	-0.006	24.795	0.127	0.127	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.949	0.983	24.030	10.316	10.316	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.825	-0.901	23.749	-11.835	-11.835	0.000	0.000	0.000	0.000
195	A	200	TYR	0	-0.008	-0.011	22.614	-0.261	-0.261	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.003	0.014	18.217	-0.249	-0.249	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.006	0.005	19.497	-0.812	-0.812	0.000	0.000	0.000	0.000
198	A	203	TYR	0	0.000	-0.024	19.392	0.795	0.795	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.002	0.008	21.752	-0.417	-0.417	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.026	0.006	22.592	0.316	0.316	0.000	0.000	0.000	0.000
201	A	206	GLN	0	0.024	-0.009	25.281	-0.299	-0.299	0.000	0.000	0.000	0.000
202	A	207	TYR	0	0.041	-0.003	24.262	0.213	0.213	0.000	0.000	0.000	0.000
203	A	208	HIS	1	0.817	0.838	23.654	11.308	11.308	0.000	0.000	0.000	0.000
204	A	209	PRO	0	0.030	0.035	20.208	0.202	0.202	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.794	-0.907	19.063	-13.570	-13.570	0.000	0.000	0.000	0.000
206	A	211	VAL	0	-0.025	-0.005	20.218	-0.196	-0.196	0.000	0.000	0.000	0.000
207	A	212	TYR	0	-0.009	-0.023	19.485	-0.256	-0.256	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.879	-0.942	24.372	-9.914	-9.914	0.000	0.000	0.000	0.000
209	A	214	SER	0	-0.051	-0.017	23.867	0.446	0.446	0.000	0.000	0.000	0.000
210	A	215	LEU	0	0.001	0.012	24.024	-0.618	-0.618	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.821	-0.886	23.955	-11.611	-11.611	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.012	0.000	21.610	-0.508	-0.508	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.871	-0.940	16.842	-16.504	-16.504	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.014	0.008	17.296	-1.079	-1.079	0.000	0.000	0.000	0.000
215	A	220	MET	0	0.021	0.049	18.616	-0.543	-0.543	0.000	0.000	0.000	0.000
216	A	221	PHE	0	0.019	-0.009	14.183	-0.734	-0.734	0.000	0.000	0.000	0.000
217	A	222	TYR	0	-0.020	-0.009	13.686	-1.487	-1.487	0.000	0.000	0.000	0.000
218	A	223	ASN	0	-0.026	-0.028	14.542	-1.499	-1.499	0.000	0.000	0.000	0.000
219	A	224	PHE	0	0.030	0.007	13.326	-0.571	-0.571	0.000	0.000	0.000	0.000
220	A	225	ALA	0	0.016	0.009	9.846	-0.829	-0.829	0.000	0.000	0.000	0.000
221	A	226	TYR	0	-0.041	-0.035	9.193	-2.733	-2.733	0.000	0.000	0.000	0.000
222	A	227	ASN	0	-0.010	-0.019	12.500	-1.049	-1.049	0.000	0.000	0.000	0.000
223	A	228	ILE	0	-0.042	0.002	15.527	0.528	0.528	0.000	0.000	0.000	0.000
224	A	229	CYS	0	-0.042	-0.019	11.243	0.280	0.280	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.812	0.916	11.296	17.174	17.174	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.044	-0.008	6.790	-2.610	-2.610	0.000	0.000	0.000	0.000
227	A	232	LYS	1	0.828	0.902	5.230	45.749	45.749	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:TYR)