FMO DATABASE

FMODB ID: 9RLK2

Calculation Name: 2FW2-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FW2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6F7

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3478318.802288
FMO2-HF: Nuclear repulsion	3376104.317748
FMO2-HF: Total energy	-102214.48454
FMO2-MP2: Total energy	-102506.204804

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:3:TYR)

Summations of interaction energy for fragment #1(A:3: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.
-164.128	-153.726	31.467	-17.157	-24.706	-0.119

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.747 / q_NPA : 0.846

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	ASP	-1	-0.727	-0.835	3.411	-29.901	-27.351	-0.009	-1.198	-1.342	-0.003
4	A	6	ILE	0	-0.011	-0.004	2.291	5.288	7.733	2.939	-1.239	-4.144	0.003
5	A	7	VAL	0	-0.040	-0.022	2.661	-12.976	-11.337	1.671	-1.273	-2.037	-0.015
6	A	8	VAL	0	-0.001	-0.003	2.569	2.836	3.999	1.453	-0.468	-2.148	0.003
7	A	9	LYS	1	0.905	0.952	4.846	22.392	22.445	-0.001	-0.003	-0.050	0.000
34	A	36	GLU	-1	-0.784	-0.874	2.161	-98.669	-94.572	9.584	-6.743	-6.937	-0.066
35	A	37	MET	0	0.015	0.011	3.429	-1.428	-0.726	0.080	-0.188	-0.593	-0.002
37	A	39	ASN	0	-0.016	0.011	1.698	-19.757	-25.284	14.401	-4.930	-3.943	-0.048
38	A	40	ALA	0	0.024	0.022	2.806	-1.662	1.039	1.251	-1.209	-2.742	0.007
39	A	41	LEU	0	0.018	0.011	3.531	2.608	2.693	0.083	0.254	-0.422	0.002
41	A	43	SER	0	-0.046	-0.029	3.261	1.522	2.016	0.015	-0.160	-0.348	0.000
8	A	10	LYS	1	0.880	0.945	7.929	20.669	20.669	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.859	-0.937	9.759	-17.562	-17.562	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.907	-0.954	13.511	-13.543	-13.543	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.024	0.013	16.614	0.193	0.193	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.042	-0.030	13.388	0.160	0.160	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.022	-0.007	7.411	-0.385	-0.385	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.005	0.004	9.882	0.250	0.250	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.006	-0.005	6.176	-2.571	-2.571	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.050	-0.018	7.054	2.529	2.529	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.037	0.009	6.587	-4.347	-4.347	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.026	-0.028	6.966	3.441	3.441	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.039	-0.008	7.503	-2.670	-2.670	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.871	0.933	7.724	30.227	30.227	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.104	-0.081	8.318	3.445	3.445	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.054	-0.035	10.386	1.742	1.742	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.867	-0.923	12.263	-19.280	-19.280	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.798	0.856	14.685	13.997	13.997	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.019	0.014	10.735	-1.192	-1.192	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.066	0.042	12.335	0.382	0.382	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.010	0.001	11.145	-2.123	-2.123	0.000	0.000	0.000	0.000
28	A	30	ASN	0	0.076	0.037	10.393	0.142	0.142	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.069	0.013	10.854	-1.251	-1.251	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.959	-0.969	5.925	-40.124	-40.124	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.053	0.022	6.493	-3.421	-3.421	0.000	0.000	0.000	0.000
32	A	34	ILE	0	0.005	0.011	6.841	-1.657	-1.657	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.922	0.948	6.207	31.626	31.626	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.019	0.019	6.205	1.185	1.185	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.004	-0.014	6.176	3.274	3.274	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.000	-0.002	5.820	1.647	1.647	0.000	0.000	0.000	0.000
43	A	45	ALA	0	-0.053	-0.018	8.237	1.677	1.677	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.028	-0.009	9.067	1.265	1.265	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.803	-0.855	9.322	-19.885	-19.885	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.846	-0.916	11.233	-16.424	-16.424	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.116	-0.057	11.701	0.919	0.919	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.834	0.889	13.956	12.506	12.506	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.027	-0.006	15.305	0.419	0.419	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.024	0.007	10.247	-0.775	-0.775	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.009	0.003	12.040	0.886	0.886	0.000	0.000	0.000	0.000
52	A	54	PHE	0	0.040	0.011	10.395	-1.606	-1.606	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.001	-0.002	11.422	1.541	1.541	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.012	0.018	10.941	-1.820	-1.820	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.005	0.005	11.141	1.284	1.284	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.012	0.007	12.818	-0.244	-0.244	0.000	0.000	0.000	0.000
57	A	59	SER	0	0.010	-0.003	15.747	0.095	0.095	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.019	0.006	16.209	0.826	0.826	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.063	0.003	14.126	-1.019	-1.019	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.019	-0.002	13.565	-1.213	-1.213	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.043	-0.013	15.353	0.914	0.914	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.046	0.021	16.511	0.724	0.724	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.015	-0.009	15.897	-1.176	-1.176	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.816	-0.905	15.178	-17.346	-17.346	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.025	-0.008	17.130	-0.067	-0.067	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.074	0.046	19.939	0.542	0.542	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.049	-0.035	14.128	0.088	0.088	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.044	0.005	14.758	0.398	0.398	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.041	0.015	19.664	0.415	0.415	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.859	0.934	17.465	16.441	16.441	0.000	0.000	0.000	0.000
71	A	73	HIS	0	-0.060	-0.024	17.149	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.009	-0.012	21.967	0.484	0.484	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.909	0.959	24.622	11.869	11.869	0.000	0.000	0.000	0.000
74	A	76	ASN	0	-0.058	-0.012	23.657	0.729	0.729	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.792	-0.881	25.409	-11.000	-11.000	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.978	0.991	25.620	9.364	9.364	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.001	0.028	26.890	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.004	-0.019	22.723	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.067	0.045	21.409	-0.442	-0.442	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.031	-0.049	21.172	-0.482	-0.482	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.062	-0.024	22.830	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.873	-0.949	18.004	-15.868	-15.868	0.000	0.000	0.000	0.000
83	A	85	MET	0	-0.041	-0.003	17.436	-0.585	-0.585	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.011	-0.005	17.687	-0.589	-0.589	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.882	-0.930	16.180	-16.755	-16.755	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.056	-0.031	12.880	-0.961	-0.961	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.018	0.005	13.775	-0.798	-0.798	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.881	0.929	16.124	12.877	12.877	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.034	-0.012	13.159	0.498	0.498	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.004	0.007	10.389	-0.590	-0.590	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.014	0.005	12.812	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	94	ASN	0	0.023	0.000	15.882	0.820	0.820	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.028	-0.018	9.613	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.004	0.001	12.576	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.024	0.008	15.003	0.625	0.625	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.066	-0.071	15.093	0.932	0.932	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.043	-0.015	10.065	0.194	0.194	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.899	0.956	15.114	15.267	15.267	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.925	0.954	12.142	18.007	18.007	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.020	-0.012	16.626	-0.265	-0.265	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.019	-0.002	13.335	-0.850	-0.850	0.000	0.000	0.000	0.000
102	A	104	VAL	0	0.006	0.010	15.968	0.727	0.727	0.000	0.000	0.000	0.000
103	A	105	VAL	0	-0.003	-0.007	15.289	-1.029	-1.029	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.036	-0.014	16.035	1.056	1.056	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.002	-0.013	16.144	-0.892	-0.892	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.015	-0.020	15.597	0.690	0.690	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.022	0.006	18.585	0.564	0.564	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.051	-0.023	19.896	-0.229	-0.229	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.036	0.026	18.804	-0.865	-0.865	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.006	-0.002	19.296	0.821	0.821	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.035	0.014	19.676	-0.640	-0.640	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.011	0.013	15.845	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.024	-0.008	16.371	-0.613	-0.613	0.000	0.000	0.000	0.000
114	A	116	ALA	0	-0.051	-0.027	17.341	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.035	-0.033	20.548	-0.035	-0.035	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.030	0.013	14.458	0.186	0.186	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.030	-0.001	17.889	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.044	-0.036	20.094	0.146	0.146	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.040	-0.004	17.719	0.351	0.351	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.076	-0.020	16.844	-0.962	-0.962	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.751	-0.862	18.710	-13.314	-13.314	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.042	-0.021	20.387	0.681	0.681	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.015	0.025	20.195	-0.766	-0.766	0.000	0.000	0.000	0.000
124	A	126	TRP	0	0.021	0.004	20.364	0.511	0.511	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.042	0.017	20.753	-0.649	-0.649	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.054	0.042	21.828	1.013	1.013	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.829	-0.923	23.624	-9.856	-9.856	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.884	0.943	25.036	10.330	10.330	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.007	0.022	22.115	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.019	-0.028	23.559	0.524	0.524	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.030	0.016	21.536	-0.561	-0.561	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.020	-0.011	23.894	0.229	0.229	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.024	0.005	23.918	-0.553	-0.553	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.034	0.040	24.494	0.339	0.339	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.030	-0.044	22.763	0.174	0.174	0.000	0.000	0.000	0.000
136	A	138	THR	0	-0.019	-0.025	27.661	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.056	-0.019	28.476	0.209	0.209	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.006	-0.007	22.759	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	141	GLY	0	-0.002	0.014	27.339	0.010	0.010	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.096	-0.066	22.859	-0.361	-0.361	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.047	0.019	27.188	0.345	0.345	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.006	-0.027	26.255	-0.339	-0.339	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.743	-0.826	20.998	-13.908	-13.908	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.086	0.043	19.811	0.188	0.188	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.050	-0.010	20.750	0.090	0.090	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.001	-0.006	23.825	0.629	0.629	0.000	0.000	0.000	0.000
147	A	149	SER	0	-0.090	-0.087	25.719	0.521	0.521	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.046	-0.038	26.740	0.461	0.461	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.022	0.005	24.064	0.370	0.370	0.000	0.000	0.000	0.000
150	A	152	PHE	0	0.074	0.032	24.742	0.198	0.198	0.000	0.000	0.000	0.000
151	A	153	PRO	0	-0.070	-0.047	29.192	0.306	0.306	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.835	0.913	29.599	9.747	9.747	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.024	0.028	26.014	0.124	0.124	0.000	0.000	0.000	0.000
154	A	156	MET	0	-0.049	-0.004	29.457	0.291	0.291	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.036	0.028	33.995	0.276	0.276	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.960	0.953	35.306	7.663	7.663	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.000	0.010	36.113	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	160	SER	0	0.048	0.019	34.488	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	161	ALA	0	0.058	0.042	31.823	-0.205	-0.205	0.000	0.000	0.000	0.000
160	A	162	ASN	0	0.013	-0.005	32.014	-0.400	-0.400	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.889	-0.941	34.329	-8.252	-8.252	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.034	0.005	26.728	-0.088	-0.088	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.040	-0.019	27.877	-0.187	-0.187	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.038	-0.024	30.518	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.006	0.004	33.628	0.018	0.018	0.000	0.000	0.000	0.000
166	A	168	GLY	0	0.036	0.038	30.247	0.029	0.029	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.900	0.947	30.297	8.225	8.225	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.793	0.898	27.284	10.366	10.366	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.007	0.006	28.334	0.370	0.370	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.010	-0.045	27.707	-0.459	-0.459	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.043	0.014	25.758	0.105	0.105	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.873	0.924	27.372	9.516	9.516	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.806	-0.883	30.984	-9.040	-9.040	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.025	0.000	26.975	0.104	0.104	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.070	-0.011	29.018	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.001	0.000	29.865	0.120	0.120	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.873	0.924	31.088	8.783	8.783	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.049	0.023	29.937	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.002	0.000	23.819	-0.245	-0.245	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.061	-0.036	24.059	-0.542	-0.542	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.021	0.000	24.983	0.258	0.258	0.000	0.000	0.000	0.000
182	A	184	GLN	0	-0.015	-0.014	25.084	0.597	0.597	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.033	-0.010	25.545	-0.371	-0.371	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.026	0.016	23.872	0.314	0.314	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.001	-0.007	26.951	-0.036	-0.036	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.052	-0.049	25.230	-0.355	-0.355	0.000	0.000	0.000	0.000
187	A	189	GLY	0	-0.023	-0.013	24.790	-0.422	-0.422	0.000	0.000	0.000	0.000
188	A	190	THR	0	0.029	0.017	24.620	-0.120	-0.120	0.000	0.000	0.000	0.000
189	A	191	PHE	0	0.028	0.028	18.720	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.007	-0.021	17.669	-0.277	-0.277	0.000	0.000	0.000	0.000
191	A	193	GLN	0	-0.007	0.005	19.712	-0.252	-0.252	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.863	-0.939	22.205	-10.793	-10.793	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.022	-0.004	18.122	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.049	-0.026	14.051	-0.088	-0.088	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.017	-0.004	19.453	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.098	0.062	22.823	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	199	ILE	0	-0.055	-0.029	16.343	0.073	0.073	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.858	0.938	17.356	14.703	14.703	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.910	-0.949	20.694	-10.277	-10.277	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.021	0.007	20.723	0.197	0.197	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.000	0.010	18.263	0.097	0.097	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.028	-0.021	20.076	0.176	0.176	0.000	0.000	0.000	0.000
203	A	205	TYR	0	-0.002	0.004	23.400	0.280	0.280	0.000	0.000	0.000	0.000
204	A	206	ASN	0	0.030	0.002	23.221	-0.500	-0.500	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.065	0.023	20.133	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	208	ILE	0	0.057	0.036	21.676	-0.215	-0.215	0.000	0.000	0.000	0.000
207	A	209	VAL	0	-0.007	-0.001	23.908	0.056	0.056	0.000	0.000	0.000	0.000
208	A	210	LEU	0	0.008	0.010	20.123	0.060	0.060	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.916	-0.968	17.947	-13.777	-13.777	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.901	-0.959	21.327	-10.216	-10.216	0.000	0.000	0.000	0.000
211	A	213	CYS	0	-0.087	-0.038	24.630	0.322	0.322	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.801	0.901	17.445	14.514	14.514	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.023	-0.022	22.620	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.006	-0.010	23.860	0.189	0.189	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.008	0.005	25.022	0.222	0.222	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.857	0.943	18.634	13.186	13.186	0.000	0.000	0.000	0.000
217	A	219	CYS	0	-0.059	-0.025	24.278	0.092	0.092	0.000	0.000	0.000	0.000
218	A	220	ASN	0	-0.011	-0.002	26.938	0.289	0.289	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.025	0.016	25.154	0.174	0.174	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.846	0.919	20.272	12.273	12.273	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.041	0.016	24.151	-0.257	-0.257	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.845	-0.924	26.590	-9.432	-9.432	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.004	-0.008	21.903	-0.060	-0.060	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.790	-0.877	21.502	-12.316	-12.316	0.000	0.000	0.000	0.000
225	A	227	GLN	0	0.017	-0.002	23.484	0.052	0.052	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.054	-0.019	25.253	0.168	0.168	0.000	0.000	0.000	0.000
227	A	229	ASN	0	0.049	0.003	18.400	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.815	-0.890	22.668	-12.444	-12.444	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.952	0.976	24.502	9.920	9.920	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.772	-0.851	23.736	-11.729	-11.729	0.000	0.000	0.000	0.000
231	A	233	CYS	0	-0.020	-0.002	21.248	-0.189	-0.189	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.931	-0.967	23.795	-10.088	-10.088	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.097	-0.059	27.194	0.331	0.331	0.000	0.000	0.000	0.000
234	A	236	LEU	0	0.006	0.014	22.557	0.156	0.156	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.877	0.940	25.201	11.096	11.096	0.000	0.000	0.000	0.000
236	A	238	LYS	1	0.911	0.966	26.350	9.725	9.725	0.000	0.000	0.000	0.000
237	A	239	ILE	0	0.010	0.016	28.224	0.235	0.235	0.000	0.000	0.000	0.000
238	A	240	TRP	0	0.050	0.017	21.324	0.102	0.102	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.020	-0.015	27.101	0.028	0.028	0.000	0.000	0.000	0.000
240	A	242	SER	0	-0.050	-0.038	29.117	0.402	0.402	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.042	-0.039	31.431	-0.205	-0.205	0.000	0.000	0.000	0.000
242	A	244	GLN	0	0.087	0.037	33.077	-0.204	-0.204	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.045	0.046	29.588	-0.070	-0.070	0.000	0.000	0.000	0.000
244	A	246	ILE	0	-0.036	-0.020	27.502	-0.296	-0.296	0.000	0.000	0.000	0.000
245	A	247	GLU	-1	-0.903	-0.947	29.443	-8.852	-8.852	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.039	-0.031	30.092	0.082	0.082	0.000	0.000	0.000	0.000
247	A	249	MET	0	-0.005	0.021	23.235	-0.311	-0.311	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.037	-0.018	26.666	-0.351	-0.351	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.933	0.963	28.653	8.788	8.788	0.000	0.000	0.000	0.000
250	A	252	TYR	0	-0.003	-0.006	23.188	0.156	0.156	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.038	-0.015	23.475	-0.260	-0.260	0.000	0.000	0.000	0.000
252	A	254	GLU	-1	-0.957	-0.975	26.110	-10.300	-10.300	0.000	0.000	0.000	0.000
253	A	255	ASN	0	-0.122	-0.066	29.362	0.463	0.463	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.857	0.923	29.157	10.179	10.179	0.000	0.000	0.000	0.000
255	A	257	ILE	0	0.072	0.050	24.608	-0.166	-0.166	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.811	-0.902	21.787	-13.129	-13.129	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.932	-0.955	24.862	-10.038	-10.038	0.000	0.000	0.000	0.000
258	A	260	PHE	-1	-0.814	-0.892	19.750	-13.421	-13.421	0.000	0.000	0.000	0.000

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