FMO DATABASE

FMODB ID: QLKMY

Calculation Name: 2F2F-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F2F

Chain ID: B

ChEMBL ID:

UniProt ID: O87120

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3568838.049195
FMO2-HF: Nuclear repulsion	3468427.350388
FMO2-HF: Total energy	-100410.698807
FMO2-MP2: Total energy	-100707.977862

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:23:ASN)

Summations of interaction energy for fragment #1(A:23:ASN)

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.
-196.093	-196.542	46.303	-24.139	-21.714	-0.267

Interaction energy analysis for fragmet #1(A:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.672 / q_NPA : 0.803

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	25	SER	0	0.018	0.016	2.749	3.808	6.443	0.318	-1.138	-1.815	-0.005
4	A	26	ASP	-1	-0.839	-0.914	1.781	-139.368	-137.761	20.119	-11.946	-9.780	-0.155
5	A	27	PHE	0	-0.061	-0.028	2.911	10.787	11.379	0.029	-0.150	-0.470	0.000
131	A	153	THR	0	-0.020	-0.010	3.830	6.429	6.637	-0.001	-0.020	-0.187	0.000
132	A	154	ASP	-1	-0.807	-0.880	1.719	-126.423	-133.322	23.689	-9.755	-7.035	-0.124
133	A	155	VAL	0	-0.020	-0.016	4.983	5.318	5.371	-0.001	-0.008	-0.044	0.000
171	A	193	SER	0	0.000	0.017	3.678	4.393	4.560	0.001	-0.026	-0.142	0.000
222	A	244	ASP	-1	-0.756	-0.881	4.603	-42.274	-42.101	-0.001	-0.011	-0.161	0.000
224	A	246	HIS	1	0.793	0.885	2.327	28.742	29.757	2.150	-1.085	-2.080	0.017
6	A	28	LYS	1	0.863	0.942	7.039	27.729	27.729	0.000	0.000	0.000	0.000
7	A	29	VAL	0	0.022	0.012	8.794	1.516	1.516	0.000	0.000	0.000	0.000
8	A	30	ALA	0	0.014	-0.001	11.576	1.660	1.660	0.000	0.000	0.000	0.000
9	A	31	THR	0	0.026	0.010	15.322	-0.451	-0.451	0.000	0.000	0.000	0.000
10	A	32	TRP	0	-0.056	-0.035	18.117	0.446	0.446	0.000	0.000	0.000	0.000
11	A	33	ASN	0	0.002	-0.006	21.874	0.133	0.133	0.000	0.000	0.000	0.000
12	A	34	LEU	0	0.007	0.023	24.792	0.393	0.393	0.000	0.000	0.000	0.000
13	A	35	GLN	0	0.024	0.007	26.775	0.488	0.488	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.026	0.019	29.348	0.332	0.332	0.000	0.000	0.000	0.000
15	A	37	SER	0	-0.042	-0.038	30.913	0.366	0.366	0.000	0.000	0.000	0.000
16	A	38	SER	0	0.007	-0.004	34.502	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	39	ALA	0	0.023	0.027	36.868	0.078	0.078	0.000	0.000	0.000	0.000
18	A	40	VAL	0	-0.023	-0.013	33.672	0.007	0.007	0.000	0.000	0.000	0.000
19	A	41	ASN	0	0.036	-0.003	28.944	-0.098	-0.098	0.000	0.000	0.000	0.000
20	A	42	GLU	-1	-0.747	-0.852	30.364	-10.961	-10.961	0.000	0.000	0.000	0.000
21	A	43	SER	0	0.002	0.000	30.742	-0.328	-0.328	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.857	0.935	28.788	10.304	10.304	0.000	0.000	0.000	0.000
23	A	45	TRP	0	0.038	0.001	22.127	-0.759	-0.759	0.000	0.000	0.000	0.000
24	A	46	ASN	0	-0.044	-0.047	26.375	-0.629	-0.629	0.000	0.000	0.000	0.000
25	A	47	ILE	0	-0.002	0.012	28.757	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	48	ASN	0	0.010	0.006	25.876	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	49	VAL	0	0.012	0.014	21.304	-0.560	-0.560	0.000	0.000	0.000	0.000
28	A	50	ARG	1	0.864	0.932	21.977	11.364	11.364	0.000	0.000	0.000	0.000
29	A	51	GLN	0	0.014	0.012	22.743	-0.539	-0.539	0.000	0.000	0.000	0.000
30	A	52	LEU	0	0.053	0.031	19.570	-0.485	-0.485	0.000	0.000	0.000	0.000
31	A	53	LEU	0	-0.007	0.016	16.976	-1.098	-1.098	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.078	-0.038	18.737	-0.181	-0.181	0.000	0.000	0.000	0.000
33	A	55	GLY	0	0.033	0.008	19.934	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	56	GLU	-1	-0.936	-0.971	17.262	-17.031	-17.031	0.000	0.000	0.000	0.000
35	A	57	GLN	0	0.004	-0.005	15.515	-1.323	-1.323	0.000	0.000	0.000	0.000
36	A	58	GLY	0	0.004	0.027	16.261	-0.331	-0.331	0.000	0.000	0.000	0.000
37	A	59	ALA	0	-0.036	-0.033	13.843	-1.377	-1.377	0.000	0.000	0.000	0.000
38	A	60	ASP	-1	-0.843	-0.921	9.750	-29.745	-29.745	0.000	0.000	0.000	0.000
39	A	61	ILE	0	-0.039	-0.021	8.235	0.726	0.726	0.000	0.000	0.000	0.000
40	A	62	LEU	0	-0.006	0.001	12.140	0.061	0.061	0.000	0.000	0.000	0.000
41	A	63	MET	0	-0.017	-0.008	13.272	0.216	0.216	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.024	-0.012	17.106	0.646	0.646	0.000	0.000	0.000	0.000
43	A	65	GLN	0	-0.024	-0.018	19.242	0.462	0.462	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.800	-0.893	23.463	-10.680	-10.680	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.043	0.021	23.767	0.294	0.294	0.000	0.000	0.000	0.000
46	A	68	GLY	0	0.022	0.035	25.833	0.195	0.195	0.000	0.000	0.000	0.000
47	A	69	SER	0	-0.035	0.007	28.390	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	70	LEU	0	0.026	0.007	23.631	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	71	PRO	0	-0.005	0.002	25.186	0.455	0.455	0.000	0.000	0.000	0.000
50	A	72	SER	0	-0.013	-0.027	28.235	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	73	SER	0	-0.028	-0.014	28.387	0.157	0.157	0.000	0.000	0.000	0.000
52	A	74	ALA	0	-0.048	-0.023	25.243	-0.284	-0.284	0.000	0.000	0.000	0.000
53	A	75	VAL	0	-0.010	-0.005	25.995	0.420	0.420	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.836	0.922	24.535	11.682	11.682	0.000	0.000	0.000	0.000
55	A	77	THR	0	-0.038	-0.056	21.859	0.425	0.425	0.000	0.000	0.000	0.000
56	A	78	SER	0	0.010	-0.011	25.038	0.120	0.120	0.000	0.000	0.000	0.000
57	A	79	ARG	1	0.780	0.900	15.788	18.296	18.296	0.000	0.000	0.000	0.000
58	A	80	VAL	0	0.023	0.009	23.665	0.011	0.011	0.000	0.000	0.000	0.000
59	A	81	ILE	0	-0.015	-0.021	18.864	-0.405	-0.405	0.000	0.000	0.000	0.000
60	A	82	GLN	0	-0.014	0.002	21.254	-0.509	-0.509	0.000	0.000	0.000	0.000
61	A	83	HIS	0	0.020	0.008	21.062	0.900	0.900	0.000	0.000	0.000	0.000
62	A	84	GLY	0	0.029	0.012	24.953	0.197	0.197	0.000	0.000	0.000	0.000
63	A	85	GLY	0	0.009	0.005	26.828	0.086	0.086	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.010	-0.002	24.693	0.181	0.181	0.000	0.000	0.000	0.000
65	A	87	PRO	0	0.006	0.020	25.550	-0.329	-0.329	0.000	0.000	0.000	0.000
66	A	88	ILE	0	-0.010	0.000	19.105	-0.417	-0.417	0.000	0.000	0.000	0.000
67	A	89	GLU	-1	-0.802	-0.872	22.729	-11.519	-11.519	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.736	-0.811	18.409	-17.363	-17.363	0.000	0.000	0.000	0.000
69	A	91	TYR	0	-0.033	-0.034	21.235	0.895	0.895	0.000	0.000	0.000	0.000
70	A	92	THR	0	-0.016	-0.001	20.518	-0.789	-0.789	0.000	0.000	0.000	0.000
71	A	93	TRP	0	-0.001	-0.007	21.860	0.497	0.497	0.000	0.000	0.000	0.000
72	A	94	ASN	0	0.032	0.000	22.434	-1.016	-1.016	0.000	0.000	0.000	0.000
73	A	95	LEU	0	0.016	0.016	20.488	0.513	0.513	0.000	0.000	0.000	0.000
74	A	96	GLY	0	0.003	0.013	24.620	0.254	0.254	0.000	0.000	0.000	0.000
75	A	97	THR	0	0.001	-0.007	26.707	0.280	0.280	0.000	0.000	0.000	0.000
76	A	98	ARG	1	1.002	0.987	28.809	9.431	9.431	0.000	0.000	0.000	0.000
77	A	99	SER	0	0.014	0.011	30.382	-0.190	-0.190	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.930	0.968	26.003	11.780	11.780	0.000	0.000	0.000	0.000
79	A	101	PRO	0	0.040	0.032	24.642	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	102	ASN	0	0.011	0.003	20.440	-0.680	-0.680	0.000	0.000	0.000	0.000
81	A	103	MET	0	0.012	0.016	20.087	0.336	0.336	0.000	0.000	0.000	0.000
82	A	104	VAL	0	0.003	0.026	17.319	-0.985	-0.985	0.000	0.000	0.000	0.000
83	A	105	TYR	0	0.040	0.013	16.094	1.047	1.047	0.000	0.000	0.000	0.000
84	A	106	ILE	0	-0.036	-0.029	17.556	-0.595	-0.595	0.000	0.000	0.000	0.000
85	A	107	TYR	0	-0.007	-0.019	14.992	0.223	0.223	0.000	0.000	0.000	0.000
86	A	108	TYR	0	-0.028	-0.041	18.915	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	109	SER	0	0.028	-0.007	22.109	0.307	0.307	0.000	0.000	0.000	0.000
88	A	110	ARG	1	0.892	0.954	23.803	10.099	10.099	0.000	0.000	0.000	0.000
89	A	111	LEU	0	0.024	0.000	24.453	0.410	0.410	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.768	-0.857	28.393	-9.319	-9.319	0.000	0.000	0.000	0.000
91	A	113	VAL	0	-0.007	-0.028	31.403	0.112	0.112	0.000	0.000	0.000	0.000
92	A	114	GLY	0	-0.006	0.009	33.888	0.223	0.223	0.000	0.000	0.000	0.000
93	A	115	ALA	0	-0.019	-0.019	35.363	0.233	0.233	0.000	0.000	0.000	0.000
94	A	116	ASN	0	-0.052	-0.006	31.697	-0.222	-0.222	0.000	0.000	0.000	0.000
95	A	117	ARG	1	0.969	0.971	31.153	9.408	9.408	0.000	0.000	0.000	0.000
96	A	118	VAL	0	-0.041	-0.027	28.354	-0.439	-0.439	0.000	0.000	0.000	0.000
97	A	119	ASN	0	-0.039	-0.029	26.352	-0.088	-0.088	0.000	0.000	0.000	0.000
98	A	120	LEU	0	-0.009	-0.001	21.266	-0.090	-0.090	0.000	0.000	0.000	0.000
99	A	121	ALA	0	0.003	-0.007	20.457	0.252	0.252	0.000	0.000	0.000	0.000
100	A	122	ILE	0	-0.018	0.006	13.579	-0.357	-0.357	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.013	0.002	16.867	0.498	0.498	0.000	0.000	0.000	0.000
102	A	124	SER	0	0.024	-0.006	12.198	-2.159	-2.159	0.000	0.000	0.000	0.000
103	A	125	ARG	1	0.852	0.913	12.627	20.808	20.808	0.000	0.000	0.000	0.000
104	A	126	ARG	1	0.928	0.977	6.258	40.624	40.624	0.000	0.000	0.000	0.000
105	A	127	GLN	0	-0.005	0.001	12.608	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	128	ALA	0	0.016	0.011	11.778	-1.955	-1.955	0.000	0.000	0.000	0.000
107	A	129	ASP	-1	-0.817	-0.899	9.807	-27.164	-27.164	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.859	-0.927	12.633	-18.879	-18.879	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.003	-0.005	13.618	-1.202	-1.202	0.000	0.000	0.000	0.000
110	A	132	PHE	0	-0.038	-0.016	12.006	0.708	0.708	0.000	0.000	0.000	0.000
111	A	133	ILE	0	-0.001	-0.001	17.327	0.051	0.051	0.000	0.000	0.000	0.000
112	A	134	VAL	0	-0.010	0.002	17.156	0.203	0.203	0.000	0.000	0.000	0.000
113	A	135	HIS	0	0.019	0.003	20.268	0.143	0.143	0.000	0.000	0.000	0.000
114	A	136	SER	0	0.028	0.010	23.323	-0.043	-0.043	0.000	0.000	0.000	0.000
115	A	137	ASP	-1	-0.834	-0.917	24.880	-10.932	-10.932	0.000	0.000	0.000	0.000
116	A	138	SER	0	0.028	0.007	28.014	0.415	0.415	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.068	-0.007	25.359	0.070	0.070	0.000	0.000	0.000	0.000
118	A	140	VAL	0	0.006	0.006	27.683	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.053	-0.010	30.589	0.361	0.361	0.000	0.000	0.000	0.000
120	A	142	GLN	0	0.043	0.008	31.930	0.065	0.065	0.000	0.000	0.000	0.000
121	A	143	SER	0	-0.061	-0.015	27.709	-0.192	-0.192	0.000	0.000	0.000	0.000
122	A	144	ARG	1	0.894	0.933	24.984	11.671	11.671	0.000	0.000	0.000	0.000
123	A	145	PRO	0	-0.005	0.008	22.617	-0.122	-0.122	0.000	0.000	0.000	0.000
124	A	146	ALA	0	0.001	0.015	17.668	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	147	VAL	0	0.005	-0.002	18.292	0.109	0.109	0.000	0.000	0.000	0.000
126	A	148	GLY	0	0.032	0.003	14.715	-0.704	-0.704	0.000	0.000	0.000	0.000
127	A	149	ILE	0	-0.051	-0.013	10.963	1.319	1.319	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.830	0.907	8.384	25.454	25.454	0.000	0.000	0.000	0.000
129	A	151	ILE	0	-0.013	-0.001	6.242	2.532	2.532	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.022	0.009	5.382	-8.037	-8.037	0.000	0.000	0.000	0.000
134	A	156	PHE	0	0.022	0.005	5.058	0.451	0.451	0.000	0.000	0.000	0.000
135	A	157	PHE	0	0.038	-0.001	10.482	1.908	1.908	0.000	0.000	0.000	0.000
136	A	158	THR	0	-0.029	-0.004	14.163	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	159	VAL	0	0.018	0.001	17.237	0.610	0.610	0.000	0.000	0.000	0.000
138	A	160	HIS	0	-0.044	-0.050	20.010	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	161	ALA	0	0.022	0.046	23.572	0.377	0.377	0.000	0.000	0.000	0.000
140	A	162	LEU	0	-0.047	-0.037	25.183	0.334	0.334	0.000	0.000	0.000	0.000
141	A	163	ALA	0	0.025	0.001	29.002	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	164	THR	0	-0.035	-0.009	30.872	0.131	0.131	0.000	0.000	0.000	0.000
143	A	165	GLY	0	0.033	0.013	30.112	0.070	0.070	0.000	0.000	0.000	0.000
144	A	166	GLY	0	0.014	0.019	26.434	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	167	SER	0	-0.019	-0.015	26.192	-0.466	-0.466	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.735	-0.874	26.016	-12.029	-12.029	0.000	0.000	0.000	0.000
147	A	169	ALA	0	0.011	0.003	22.082	-0.393	-0.393	0.000	0.000	0.000	0.000
148	A	170	VAL	0	-0.005	-0.002	21.583	-0.629	-0.629	0.000	0.000	0.000	0.000
149	A	171	SER	0	-0.018	-0.030	22.128	-0.572	-0.572	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.009	-0.013	20.208	-0.402	-0.402	0.000	0.000	0.000	0.000
151	A	173	ILE	0	-0.006	0.002	16.314	-0.816	-0.816	0.000	0.000	0.000	0.000
152	A	174	ARG	1	0.823	0.900	17.683	11.243	11.243	0.000	0.000	0.000	0.000
153	A	175	ASN	0	0.018	-0.010	19.591	-0.201	-0.201	0.000	0.000	0.000	0.000
154	A	176	ILE	0	0.002	0.025	13.814	-0.270	-0.270	0.000	0.000	0.000	0.000
155	A	177	PHE	0	0.031	-0.005	14.954	-0.486	-0.486	0.000	0.000	0.000	0.000
156	A	178	THR	0	-0.051	-0.037	16.052	-0.154	-0.154	0.000	0.000	0.000	0.000
157	A	179	THR	0	-0.015	-0.016	16.372	0.280	0.280	0.000	0.000	0.000	0.000
158	A	180	PHE	0	-0.048	-0.027	11.977	-0.520	-0.520	0.000	0.000	0.000	0.000
159	A	181	THR	0	0.058	0.046	12.080	-0.109	-0.109	0.000	0.000	0.000	0.000
160	A	182	SER	0	-0.026	-0.018	14.226	0.501	0.501	0.000	0.000	0.000	0.000
161	A	183	SER	0	-0.037	-0.016	18.004	0.682	0.682	0.000	0.000	0.000	0.000
162	A	184	PRO	0	-0.019	0.018	15.735	0.407	0.407	0.000	0.000	0.000	0.000
163	A	185	SER	0	-0.008	-0.021	17.881	0.270	0.270	0.000	0.000	0.000	0.000
164	A	186	SER	0	-0.050	-0.050	16.103	0.392	0.392	0.000	0.000	0.000	0.000
165	A	187	PRO	0	0.020	0.002	16.231	-0.581	-0.581	0.000	0.000	0.000	0.000
166	A	188	GLU	-1	-0.813	-0.892	12.224	-19.342	-19.342	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.853	0.937	11.113	16.502	16.502	0.000	0.000	0.000	0.000
168	A	190	ARG	1	0.899	0.952	11.432	15.742	15.742	0.000	0.000	0.000	0.000
169	A	191	GLY	0	-0.024	-0.007	9.268	0.050	0.050	0.000	0.000	0.000	0.000
170	A	192	TYR	0	-0.042	-0.027	6.780	-3.254	-3.254	0.000	0.000	0.000	0.000
172	A	194	TRP	0	-0.027	-0.016	5.800	-2.592	-2.592	0.000	0.000	0.000	0.000
173	A	195	MET	0	-0.003	0.003	8.106	-0.211	-0.211	0.000	0.000	0.000	0.000
174	A	196	VAL	0	-0.015	-0.005	9.899	0.505	0.505	0.000	0.000	0.000	0.000
175	A	197	VAL	0	0.013	-0.004	12.643	0.402	0.402	0.000	0.000	0.000	0.000
176	A	198	GLY	0	0.018	0.002	15.472	0.332	0.332	0.000	0.000	0.000	0.000
177	A	199	ASP	-1	-0.788	-0.890	19.171	-12.272	-12.272	0.000	0.000	0.000	0.000
178	A	200	PHE	0	0.033	-0.001	17.388	0.418	0.418	0.000	0.000	0.000	0.000
179	A	201	ASN	0	-0.074	-0.033	23.090	0.753	0.753	0.000	0.000	0.000	0.000
180	A	202	ARG	1	0.866	0.930	24.495	12.233	12.233	0.000	0.000	0.000	0.000
181	A	203	ALA	0	0.061	0.046	24.868	-0.514	-0.514	0.000	0.000	0.000	0.000
182	A	204	PRO	0	0.050	0.024	20.556	0.105	0.105	0.000	0.000	0.000	0.000
183	A	205	VAL	0	0.049	0.024	22.455	-0.130	-0.130	0.000	0.000	0.000	0.000
184	A	206	ASN	0	-0.006	0.001	24.512	0.088	0.088	0.000	0.000	0.000	0.000
185	A	207	LEU	0	0.029	0.022	19.891	0.280	0.280	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.873	-0.949	20.864	-13.349	-13.349	0.000	0.000	0.000	0.000
187	A	209	ALA	0	-0.028	-0.019	22.433	0.109	0.109	0.000	0.000	0.000	0.000
188	A	210	ALA	0	-0.015	-0.007	25.547	0.276	0.276	0.000	0.000	0.000	0.000
189	A	211	LEU	0	0.035	0.007	19.116	0.107	0.107	0.000	0.000	0.000	0.000
190	A	212	ARG	1	0.858	0.937	21.806	12.466	12.466	0.000	0.000	0.000	0.000
191	A	213	GLN	0	-0.010	0.009	24.295	0.238	0.238	0.000	0.000	0.000	0.000
192	A	214	GLU	-1	-0.821	-0.881	23.233	-11.985	-11.985	0.000	0.000	0.000	0.000
193	A	215	PRO	0	0.040	0.010	22.203	-0.710	-0.710	0.000	0.000	0.000	0.000
194	A	216	ALA	0	-0.049	-0.018	20.670	-0.526	-0.526	0.000	0.000	0.000	0.000
195	A	217	VAL	0	0.076	0.045	17.718	-0.823	-0.823	0.000	0.000	0.000	0.000
196	A	218	SER	0	-0.017	0.001	17.310	-0.715	-0.715	0.000	0.000	0.000	0.000
197	A	219	GLU	-1	-0.867	-0.919	17.788	-13.661	-13.661	0.000	0.000	0.000	0.000
198	A	220	ASN	0	-0.087	-0.054	14.250	-1.045	-1.045	0.000	0.000	0.000	0.000
199	A	221	THR	0	-0.032	-0.026	12.971	-1.148	-1.148	0.000	0.000	0.000	0.000
200	A	222	ILE	0	0.021	0.018	10.898	1.022	1.022	0.000	0.000	0.000	0.000
201	A	223	ILE	0	-0.017	-0.007	13.313	-1.006	-1.006	0.000	0.000	0.000	0.000
202	A	224	ILE	0	0.001	0.003	10.538	0.243	0.243	0.000	0.000	0.000	0.000
203	A	225	ALA	0	0.029	-0.009	14.930	-0.236	-0.236	0.000	0.000	0.000	0.000
204	A	226	PRO	0	-0.020	0.000	18.177	0.033	0.033	0.000	0.000	0.000	0.000
205	A	227	THR	0	0.027	0.006	20.564	0.128	0.128	0.000	0.000	0.000	0.000
206	A	228	GLU	-1	-0.920	-0.954	23.733	-11.077	-11.077	0.000	0.000	0.000	0.000
207	A	229	PRO	0	-0.015	-0.006	24.860	-0.415	-0.415	0.000	0.000	0.000	0.000
208	A	230	THR	0	0.013	-0.026	22.392	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	231	HIS	0	0.036	0.052	25.564	0.012	0.012	0.000	0.000	0.000	0.000
210	A	232	ARG	1	0.876	0.927	28.974	10.208	10.208	0.000	0.000	0.000	0.000
211	A	233	SER	0	-0.064	-0.043	31.986	0.238	0.238	0.000	0.000	0.000	0.000
212	A	234	GLY	0	0.022	0.013	31.583	0.224	0.224	0.000	0.000	0.000	0.000
213	A	235	ASN	0	-0.041	-0.024	29.042	-0.202	-0.202	0.000	0.000	0.000	0.000
214	A	236	ILE	0	-0.003	0.006	22.993	-0.208	-0.208	0.000	0.000	0.000	0.000
215	A	237	LEU	0	-0.028	-0.022	24.703	0.088	0.088	0.000	0.000	0.000	0.000
216	A	238	ASP	-1	-0.824	-0.859	21.266	-13.698	-13.698	0.000	0.000	0.000	0.000
217	A	239	TYR	0	-0.037	-0.047	17.878	-0.289	-0.289	0.000	0.000	0.000	0.000
218	A	240	ALA	0	0.036	0.018	12.819	-0.251	-0.251	0.000	0.000	0.000	0.000
219	A	241	ILE	0	-0.020	-0.007	14.047	0.973	0.973	0.000	0.000	0.000	0.000
220	A	242	LEU	0	-0.022	-0.004	7.617	-0.993	-0.993	0.000	0.000	0.000	0.000
221	A	243	HIS	0	0.028	0.010	9.679	1.733	1.733	0.000	0.000	0.000	0.000
223	A	245	ALA	0	0.035	0.031	6.682	2.892	2.892	0.000	0.000	0.000	0.000
225	A	247	LEU	0	0.004	0.025	6.407	0.830	0.830	0.000	0.000	0.000	0.000
226	A	248	PRO	0	0.019	0.007	9.321	0.371	0.371	0.000	0.000	0.000	0.000
227	A	249	ARG	1	0.925	0.951	12.842	13.753	13.753	0.000	0.000	0.000	0.000
228	A	250	ARG	1	0.878	0.924	15.414	13.294	13.294	0.000	0.000	0.000	0.000
229	A	251	GLU	-1	-0.861	-0.918	13.513	-16.460	-16.460	0.000	0.000	0.000	0.000
230	A	252	GLN	0	0.022	0.022	10.048	-2.163	-2.163	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.015	-0.003	11.211	-1.236	-1.236	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.841	0.917	11.059	18.053	18.053	0.000	0.000	0.000	0.000
233	A	255	GLU	0	-0.063	-0.053	5.399	-2.260	-2.260	0.000	0.000	0.000	0.000
234	A	256	ARG	1	0.906	0.975	7.808	24.677	24.677	0.000	0.000	0.000	0.000
235	A	257	ILE	0	0.002	0.013	5.773	-2.116	-2.116	0.000	0.000	0.000	0.000
236	A	258	GLY	0	0.102	0.069	10.038	1.685	1.685	0.000	0.000	0.000	0.000
237	A	259	ALA	0	-0.015	-0.021	13.413	-1.244	-1.244	0.000	0.000	0.000	0.000
238	A	260	SER	0	0.022	0.008	15.916	0.948	0.948	0.000	0.000	0.000	0.000
239	A	261	LEU	0	0.013	0.013	18.930	-0.698	-0.698	0.000	0.000	0.000	0.000
240	A	262	MET	0	-0.039	-0.003	16.424	0.092	0.092	0.000	0.000	0.000	0.000
241	A	263	LEU	0	0.031	-0.010	20.802	0.292	0.292	0.000	0.000	0.000	0.000
242	A	264	ASN	0	0.027	0.016	18.871	0.714	0.714	0.000	0.000	0.000	0.000
243	A	265	GLN	0	-0.052	-0.039	19.752	0.083	0.083	0.000	0.000	0.000	0.000
244	A	266	LEU	0	-0.035	0.001	22.866	0.352	0.352	0.000	0.000	0.000	0.000
245	A	267	ARG	1	0.846	0.910	24.255	13.122	13.122	0.000	0.000	0.000	0.000
246	A	268	SER	0	-0.024	-0.015	29.374	0.403	0.403	0.000	0.000	0.000	0.000
247	A	269	GLN	0	0.054	0.041	30.378	-0.494	-0.494	0.000	0.000	0.000	0.000
248	A	270	ILE	0	0.033	0.031	27.542	-0.227	-0.227	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.043	-0.044	29.850	0.324	0.324	0.000	0.000	0.000	0.000
250	A	272	SER	0	-0.018	-0.016	27.718	0.199	0.199	0.000	0.000	0.000	0.000
251	A	273	ASP	-1	-0.829	-0.912	30.811	-9.610	-9.610	0.000	0.000	0.000	0.000
252	A	274	HIS	1	0.790	0.884	25.619	12.349	12.349	0.000	0.000	0.000	0.000
253	A	275	PHE	0	-0.001	-0.001	25.515	0.066	0.066	0.000	0.000	0.000	0.000
254	A	276	PRO	0	-0.026	-0.005	21.501	-0.329	-0.329	0.000	0.000	0.000	0.000
255	A	277	VAL	0	-0.013	0.000	17.780	0.264	0.264	0.000	0.000	0.000	0.000
256	A	278	SER	0	-0.035	-0.031	15.483	-0.760	-0.760	0.000	0.000	0.000	0.000
257	A	279	PHE	0	0.003	-0.015	11.787	1.090	1.090	0.000	0.000	0.000	0.000
258	A	280	VAL	0	-0.001	-0.002	10.270	-2.451	-2.451	0.000	0.000	0.000	0.000
259	A	281	HIS	0	-0.065	-0.035	7.173	-0.169	-0.169	0.000	0.000	0.000	0.000
260	A	282	ASP	-1	-0.906	-0.966	9.121	-20.788	-20.788	0.000	0.000	0.000	0.000
261	A	283	ARG	0	0.019	0.018	11.259	-3.702	-3.702	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASN)