FMO DATABASE

FMODB ID: VN3L1

Calculation Name: 6J3D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6J3D

Chain ID: A

ChEMBL ID:

UniProt ID: E0U503

Base Structure: X-ray

Registration Date: 2025-10-04

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3039285.59204
FMO2-HF: Nuclear repulsion	2946981.334813
FMO2-HF: Total energy	-92304.257227
FMO2-MP2: Total energy	-92573.112694

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:20:SER)

Summations of interaction energy for fragment #1(A:20:SER)

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.
-179.798	-172.829	6.885	-5.595	-8.26	-0.006

Interaction energy analysis for fragmet #1(A:20:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.912

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	22	ILE	0	0.078	0.069	3.858	-1.390	1.213	-0.028	-1.308	-1.266	-0.005
200	A	219	GLN	0	0.003	-0.027	4.286	2.755	2.859	-0.001	-0.047	-0.055	0.000
201	A	220	LYS	1	0.784	0.891	2.333	30.482	33.230	4.269	-3.333	-3.685	-0.017
202	A	221	MET	0	-0.022	0.000	2.207	1.061	1.621	2.638	-0.594	-2.605	0.016
203	A	222	ASN	0	-0.041	-0.025	3.438	7.103	8.057	0.007	-0.313	-0.649	0.000
4	A	23	TYR	0	-0.031	-0.006	7.114	-0.275	-0.275	0.000	0.000	0.000	0.000
5	A	24	GLN	0	0.016	0.021	9.537	0.364	0.364	0.000	0.000	0.000	0.000
6	A	25	VAL	0	-0.001	-0.006	12.895	0.153	0.153	0.000	0.000	0.000	0.000
7	A	26	SER	0	0.034	0.006	16.202	0.808	0.808	0.000	0.000	0.000	0.000
8	A	27	THR	0	-0.039	-0.021	18.016	-0.916	-0.916	0.000	0.000	0.000	0.000
9	A	28	MET	0	0.018	0.019	20.207	0.369	0.369	0.000	0.000	0.000	0.000
10	A	29	THR	0	0.022	0.002	21.891	0.417	0.417	0.000	0.000	0.000	0.000
11	A	30	SER	0	0.003	0.002	23.602	0.771	0.771	0.000	0.000	0.000	0.000
12	A	31	LEU	0	0.018	0.006	22.972	0.430	0.430	0.000	0.000	0.000	0.000
13	A	32	LEU	0	-0.023	-0.016	25.738	0.469	0.469	0.000	0.000	0.000	0.000
14	A	33	ASP	-1	-0.860	-0.932	28.223	-9.693	-9.693	0.000	0.000	0.000	0.000
15	A	34	GLY	0	0.007	0.017	29.551	0.302	0.302	0.000	0.000	0.000	0.000
16	A	35	VAL	0	-0.029	-0.013	26.749	0.216	0.216	0.000	0.000	0.000	0.000
17	A	36	TYR	0	-0.043	-0.045	26.682	-0.597	-0.597	0.000	0.000	0.000	0.000
18	A	37	ASP	-1	-0.824	-0.898	27.682	-10.444	-10.444	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.005	-0.006	23.725	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	39	ASP	-1	-0.835	-0.921	22.157	-13.724	-13.724	0.000	0.000	0.000	0.000
21	A	40	PHE	0	-0.023	-0.015	15.041	-0.525	-0.525	0.000	0.000	0.000	0.000
22	A	41	GLU	-1	-0.834	-0.929	20.288	-12.854	-12.854	0.000	0.000	0.000	0.000
23	A	42	LEU	0	0.008	0.007	18.507	-1.060	-1.060	0.000	0.000	0.000	0.000
24	A	43	SER	0	-0.019	-0.009	18.841	-0.684	-0.684	0.000	0.000	0.000	0.000
25	A	44	GLU	-1	-0.809	-0.872	15.662	-18.832	-18.832	0.000	0.000	0.000	0.000
26	A	45	ILE	0	0.024	0.031	14.155	-1.456	-1.456	0.000	0.000	0.000	0.000
27	A	46	PRO	0	0.017	-0.005	12.879	-1.989	-1.989	0.000	0.000	0.000	0.000
28	A	47	LYS	1	0.798	0.893	11.788	17.778	17.778	0.000	0.000	0.000	0.000
29	A	48	TYR	0	-0.127	-0.093	8.739	-3.035	-3.035	0.000	0.000	0.000	0.000
30	A	49	GLY	0	-0.019	-0.016	8.347	-3.901	-3.901	0.000	0.000	0.000	0.000
31	A	50	ASP	-1	-0.851	-0.916	9.852	-26.403	-26.403	0.000	0.000	0.000	0.000
32	A	51	PHE	0	0.008	-0.002	10.221	1.765	1.765	0.000	0.000	0.000	0.000
33	A	52	GLY	0	0.008	-0.017	11.317	-2.064	-2.064	0.000	0.000	0.000	0.000
34	A	53	ILE	0	-0.031	0.001	13.559	0.987	0.987	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.018	0.001	16.510	-0.791	-0.791	0.000	0.000	0.000	0.000
36	A	55	THR	0	0.029	0.026	19.271	0.736	0.736	0.000	0.000	0.000	0.000
37	A	56	PHE	0	-0.002	0.018	21.975	-0.717	-0.717	0.000	0.000	0.000	0.000
38	A	57	ASN	0	-0.014	-0.027	24.588	-0.138	-0.138	0.000	0.000	0.000	0.000
39	A	58	LYS	1	0.856	0.926	27.117	9.503	9.503	0.000	0.000	0.000	0.000
40	A	59	LEU	0	0.035	0.033	26.584	0.289	0.289	0.000	0.000	0.000	0.000
41	A	60	ASP	-1	-0.838	-0.877	28.331	-10.035	-10.035	0.000	0.000	0.000	0.000
42	A	61	GLY	0	0.081	0.041	27.327	-0.188	-0.188	0.000	0.000	0.000	0.000
43	A	62	GLU	-1	-0.820	-0.902	23.411	-12.794	-12.794	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.040	-0.017	17.624	0.072	0.072	0.000	0.000	0.000	0.000
45	A	64	ILE	0	-0.033	-0.022	18.414	-0.453	-0.453	0.000	0.000	0.000	0.000
46	A	65	GLY	0	0.073	0.029	16.938	0.686	0.686	0.000	0.000	0.000	0.000
47	A	66	PHE	0	-0.022	-0.016	14.329	-1.220	-1.220	0.000	0.000	0.000	0.000
48	A	67	ASP	-1	-0.818	-0.877	14.371	-17.186	-17.186	0.000	0.000	0.000	0.000
49	A	68	GLY	0	-0.023	-0.014	14.833	0.419	0.419	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.924	-0.918	15.912	-12.862	-12.862	0.000	0.000	0.000	0.000
51	A	70	PHE	0	-0.009	-0.017	13.562	-0.575	-0.575	0.000	0.000	0.000	0.000
52	A	71	TYR	0	-0.047	-0.059	19.706	0.567	0.567	0.000	0.000	0.000	0.000
53	A	72	ARG	1	0.828	0.897	22.291	11.008	11.008	0.000	0.000	0.000	0.000
54	A	73	LEU	0	-0.023	-0.008	24.186	0.413	0.413	0.000	0.000	0.000	0.000
55	A	74	ARG	1	0.836	0.880	26.885	9.996	9.996	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.020	-0.035	30.326	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	76	ASP	-1	-0.876	-0.920	33.214	-9.140	-9.140	0.000	0.000	0.000	0.000
58	A	77	GLY	0	-0.026	-0.010	32.720	0.199	0.199	0.000	0.000	0.000	0.000
59	A	78	THR	0	-0.107	-0.071	31.827	-0.131	-0.131	0.000	0.000	0.000	0.000
60	A	79	ALA	0	0.056	0.034	26.655	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	80	THR	0	-0.078	-0.036	27.866	0.415	0.415	0.000	0.000	0.000	0.000
62	A	81	PRO	0	0.019	-0.001	24.855	-0.428	-0.428	0.000	0.000	0.000	0.000
63	A	82	VAL	0	0.020	0.018	20.439	0.244	0.244	0.000	0.000	0.000	0.000
64	A	83	GLN	0	-0.082	-0.041	23.391	0.166	0.166	0.000	0.000	0.000	0.000
65	A	84	ASN	0	-0.007	-0.029	23.403	-0.653	-0.653	0.000	0.000	0.000	0.000
66	A	85	GLY	0	0.008	0.012	24.693	0.519	0.519	0.000	0.000	0.000	0.000
67	A	86	ASP	-1	-0.794	-0.868	23.672	-11.962	-11.962	0.000	0.000	0.000	0.000
68	A	87	LEU	0	-0.043	-0.012	23.131	-0.558	-0.558	0.000	0.000	0.000	0.000
69	A	88	SER	0	-0.008	-0.019	20.262	0.030	0.030	0.000	0.000	0.000	0.000
70	A	89	PRO	0	-0.001	0.014	21.954	-0.376	-0.376	0.000	0.000	0.000	0.000
71	A	90	PHE	0	-0.013	-0.023	18.559	-0.313	-0.313	0.000	0.000	0.000	0.000
72	A	91	CYS	0	-0.051	-0.013	16.496	0.224	0.224	0.000	0.000	0.000	0.000
73	A	92	SER	0	-0.011	-0.006	12.404	-0.350	-0.350	0.000	0.000	0.000	0.000
74	A	93	PHE	0	0.030	0.007	10.674	0.674	0.674	0.000	0.000	0.000	0.000
75	A	94	THR	0	-0.038	-0.047	4.918	-4.556	-4.556	0.000	0.000	0.000	0.000
76	A	95	PHE	0	-0.013	0.025	5.780	2.554	2.554	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.069	-0.043	5.798	-6.079	-6.079	0.000	0.000	0.000	0.000
78	A	97	THR	0	-0.048	-0.051	6.199	-0.426	-0.426	0.000	0.000	0.000	0.000
79	A	98	PRO	0	0.009	0.006	8.353	-0.501	-0.501	0.000	0.000	0.000	0.000
80	A	99	ASP	-1	-0.807	-0.879	5.503	-38.670	-38.670	0.000	0.000	0.000	0.000
81	A	100	MET	0	-0.046	-0.014	8.767	2.051	2.051	0.000	0.000	0.000	0.000
82	A	101	THR	0	-0.012	-0.021	11.918	-0.200	-0.200	0.000	0.000	0.000	0.000
83	A	102	HIS	0	-0.045	-0.024	15.286	0.207	0.207	0.000	0.000	0.000	0.000
84	A	103	LYS	1	0.870	0.930	18.475	13.040	13.040	0.000	0.000	0.000	0.000
85	A	104	ILE	0	0.020	0.004	20.839	0.081	0.081	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.901	-0.942	24.326	-11.310	-11.310	0.000	0.000	0.000	0.000
87	A	106	ALA	0	0.010	-0.004	27.781	0.481	0.481	0.000	0.000	0.000	0.000
88	A	107	LYS	1	0.910	0.964	28.307	8.609	8.609	0.000	0.000	0.000	0.000
89	A	108	MET	0	0.005	0.026	24.003	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	109	THR	0	-0.052	-0.043	27.317	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	110	ARG	1	0.927	0.957	23.195	11.237	11.237	0.000	0.000	0.000	0.000
92	A	111	GLU	-1	-0.842	-0.906	23.877	-10.473	-10.473	0.000	0.000	0.000	0.000
93	A	112	GLU	-1	-0.881	-0.936	24.916	-10.219	-10.219	0.000	0.000	0.000	0.000
94	A	113	PHE	0	0.067	0.022	17.917	-0.336	-0.336	0.000	0.000	0.000	0.000
95	A	114	GLU	-1	-0.862	-0.927	19.931	-13.674	-13.674	0.000	0.000	0.000	0.000
96	A	115	LYS	1	0.764	0.867	20.113	10.046	10.046	0.000	0.000	0.000	0.000
97	A	116	GLU	-1	-0.843	-0.905	20.236	-13.195	-13.195	0.000	0.000	0.000	0.000
98	A	117	ILE	0	0.007	0.008	15.142	-0.570	-0.570	0.000	0.000	0.000	0.000
99	A	118	ASN	0	-0.012	-0.010	16.211	-1.582	-1.582	0.000	0.000	0.000	0.000
100	A	119	SER	0	-0.091	-0.044	17.521	-0.168	-0.168	0.000	0.000	0.000	0.000
101	A	120	ILE	0	0.015	0.011	15.057	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	121	LEU	0	-0.024	0.000	10.988	-1.121	-1.121	0.000	0.000	0.000	0.000
103	A	122	PRO	0	-0.009	0.003	9.608	0.925	0.925	0.000	0.000	0.000	0.000
104	A	123	SER	0	0.001	-0.012	11.244	0.693	0.693	0.000	0.000	0.000	0.000
105	A	124	LYS	1	0.902	0.960	11.938	15.623	15.623	0.000	0.000	0.000	0.000
106	A	125	ASN	0	0.006	0.003	13.178	0.636	0.636	0.000	0.000	0.000	0.000
107	A	126	LEU	0	-0.022	0.001	7.132	-0.772	-0.772	0.000	0.000	0.000	0.000
108	A	127	PHE	0	0.066	0.032	6.997	1.887	1.887	0.000	0.000	0.000	0.000
109	A	128	TYR	0	-0.024	-0.039	6.616	-3.596	-3.596	0.000	0.000	0.000	0.000
110	A	129	ALA	0	0.002	0.022	7.671	1.327	1.327	0.000	0.000	0.000	0.000
111	A	130	ILE	0	-0.045	-0.028	9.503	-0.464	-0.464	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.822	0.863	12.517	18.047	18.047	0.000	0.000	0.000	0.000
113	A	132	ILE	0	-0.020	-0.008	15.279	0.112	0.112	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.782	-0.853	18.791	-15.515	-15.515	0.000	0.000	0.000	0.000
115	A	134	GLY	0	-0.006	-0.027	21.364	0.110	0.110	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.059	-0.013	24.943	0.108	0.108	0.000	0.000	0.000	0.000
117	A	136	PHE	0	0.034	0.001	22.391	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	137	LYS	1	0.959	1.002	28.428	8.840	8.840	0.000	0.000	0.000	0.000
119	A	138	LYS	1	0.848	0.903	30.173	9.202	9.202	0.000	0.000	0.000	0.000
120	A	139	VAL	0	0.026	0.024	25.958	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	140	GLN	0	-0.058	-0.032	28.405	0.306	0.306	0.000	0.000	0.000	0.000
122	A	141	THR	0	-0.017	-0.035	26.280	-0.303	-0.303	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.799	0.895	24.734	12.181	12.181	0.000	0.000	0.000	0.000
124	A	143	THR	0	-0.007	-0.030	27.473	-0.409	-0.409	0.000	0.000	0.000	0.000
125	A	144	VAL	0	-0.044	-0.017	26.522	0.417	0.417	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.835	-0.896	29.302	-8.985	-8.985	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.024	0.000	32.043	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	147	GLN	0	-0.029	-0.012	31.981	0.463	0.463	0.000	0.000	0.000	0.000
129	A	148	GLU	-1	-0.867	-0.952	34.311	-8.665	-8.665	0.000	0.000	0.000	0.000
130	A	149	LYS	1	0.816	0.933	32.672	9.549	9.549	0.000	0.000	0.000	0.000
131	A	150	PRO	0	-0.068	-0.044	37.554	0.203	0.203	0.000	0.000	0.000	0.000
132	A	151	TYR	0	-0.029	-0.050	31.839	0.178	0.178	0.000	0.000	0.000	0.000
133	A	152	VAL	0	0.014	0.018	35.090	0.126	0.126	0.000	0.000	0.000	0.000
134	A	153	PRO	0	0.073	0.033	32.448	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	154	MET	0	0.003	0.022	25.331	0.097	0.097	0.000	0.000	0.000	0.000
136	A	155	VAL	0	0.027	0.006	30.694	0.064	0.064	0.000	0.000	0.000	0.000
137	A	156	GLU	-1	-0.876	-0.925	32.610	-8.050	-8.050	0.000	0.000	0.000	0.000
138	A	157	ALA	0	-0.010	0.000	31.849	0.156	0.156	0.000	0.000	0.000	0.000
139	A	158	VAL	0	-0.004	-0.001	29.505	0.044	0.044	0.000	0.000	0.000	0.000
140	A	159	LYS	1	0.751	0.868	32.768	8.415	8.415	0.000	0.000	0.000	0.000
141	A	160	THR	0	-0.049	-0.029	36.367	0.209	0.209	0.000	0.000	0.000	0.000
142	A	161	GLN	0	0.047	0.046	30.377	-0.260	-0.260	0.000	0.000	0.000	0.000
143	A	162	PRO	0	-0.026	0.001	32.890	0.139	0.139	0.000	0.000	0.000	0.000
144	A	163	ILE	0	-0.002	-0.007	32.144	-0.323	-0.323	0.000	0.000	0.000	0.000
145	A	164	PHE	0	-0.046	-0.006	31.223	0.386	0.386	0.000	0.000	0.000	0.000
146	A	165	ASN	0	-0.022	-0.022	31.918	-0.339	-0.339	0.000	0.000	0.000	0.000
147	A	166	PHE	0	0.013	0.011	29.785	0.230	0.230	0.000	0.000	0.000	0.000
148	A	167	ASP	-1	-0.868	-0.936	32.112	-8.805	-8.805	0.000	0.000	0.000	0.000
149	A	168	ASN	0	-0.051	-0.039	32.960	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	169	VAL	0	0.007	0.031	28.586	0.059	0.059	0.000	0.000	0.000	0.000
151	A	170	ARG	1	0.934	0.962	27.493	10.415	10.415	0.000	0.000	0.000	0.000
152	A	171	GLY	0	-0.006	-0.011	25.486	0.181	0.181	0.000	0.000	0.000	0.000
153	A	172	THR	0	-0.034	-0.027	19.011	0.113	0.113	0.000	0.000	0.000	0.000
154	A	173	ILE	0	-0.013	0.001	18.770	0.188	0.188	0.000	0.000	0.000	0.000
155	A	174	VAL	0	-0.016	-0.007	15.019	-0.683	-0.683	0.000	0.000	0.000	0.000
156	A	175	GLY	0	0.041	0.023	14.587	0.960	0.960	0.000	0.000	0.000	0.000
157	A	176	PHE	0	-0.032	-0.023	8.916	-2.155	-2.155	0.000	0.000	0.000	0.000
158	A	177	LEU	0	-0.028	0.009	11.472	1.547	1.547	0.000	0.000	0.000	0.000
159	A	178	THR	0	0.002	0.007	11.259	-2.665	-2.665	0.000	0.000	0.000	0.000
160	A	179	PRO	0	0.000	0.010	11.579	1.645	1.645	0.000	0.000	0.000	0.000
161	A	180	ALA	0	0.061	0.002	14.518	0.145	0.145	0.000	0.000	0.000	0.000
162	A	181	TYR	0	-0.075	-0.049	11.545	0.283	0.283	0.000	0.000	0.000	0.000
163	A	182	ALA	0	0.004	0.002	14.025	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	183	ASN	0	0.065	0.032	16.076	-0.473	-0.473	0.000	0.000	0.000	0.000
165	A	184	GLY	0	0.020	0.024	19.106	0.245	0.245	0.000	0.000	0.000	0.000
166	A	185	ILE	0	-0.040	-0.014	15.945	0.078	0.078	0.000	0.000	0.000	0.000
167	A	186	ALA	0	0.049	0.010	14.863	-0.144	-0.144	0.000	0.000	0.000	0.000
168	A	187	VAL	0	0.044	0.028	16.898	0.745	0.745	0.000	0.000	0.000	0.000
169	A	188	SER	0	-0.068	-0.045	16.761	-0.734	-0.734	0.000	0.000	0.000	0.000
170	A	189	GLY	0	-0.013	-0.001	16.752	0.893	0.893	0.000	0.000	0.000	0.000
171	A	190	TYR	0	0.005	-0.027	16.130	-1.379	-1.379	0.000	0.000	0.000	0.000
172	A	191	HIS	0	0.040	0.033	16.381	0.924	0.924	0.000	0.000	0.000	0.000
173	A	192	LEU	0	0.017	0.000	16.555	-1.118	-1.118	0.000	0.000	0.000	0.000
174	A	193	HIS	0	0.041	0.020	18.926	0.703	0.703	0.000	0.000	0.000	0.000
175	A	194	PHE	0	-0.001	-0.011	20.184	-0.462	-0.462	0.000	0.000	0.000	0.000
176	A	195	ILE	0	-0.006	0.009	21.987	0.175	0.175	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.737	-0.859	24.325	-10.799	-10.799	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.890	-0.970	26.157	-10.695	-10.695	0.000	0.000	0.000	0.000
179	A	198	GLY	0	-0.060	-0.023	27.369	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.821	0.917	22.224	13.200	13.200	0.000	0.000	0.000	0.000
181	A	200	ASN	0	-0.043	-0.019	27.220	0.178	0.178	0.000	0.000	0.000	0.000
182	A	201	SER	0	0.045	0.009	29.267	0.099	0.099	0.000	0.000	0.000	0.000
183	A	202	GLY	0	0.009	-0.011	26.163	-0.326	-0.326	0.000	0.000	0.000	0.000
184	A	203	GLY	0	-0.001	0.028	24.886	0.407	0.407	0.000	0.000	0.000	0.000
185	A	204	HIS	1	0.799	0.908	21.923	12.750	12.750	0.000	0.000	0.000	0.000
186	A	205	VAL	0	-0.030	-0.034	22.632	0.577	0.577	0.000	0.000	0.000	0.000
187	A	206	PHE	0	-0.004	0.015	24.269	-0.131	-0.131	0.000	0.000	0.000	0.000
188	A	207	ASP	-1	-0.877	-0.942	26.268	-10.538	-10.538	0.000	0.000	0.000	0.000
189	A	208	TYR	0	-0.016	-0.021	20.665	-0.099	-0.099	0.000	0.000	0.000	0.000
190	A	209	VAL	0	-0.082	-0.042	27.010	0.129	0.129	0.000	0.000	0.000	0.000
191	A	210	LEU	0	0.010	0.001	22.015	0.036	0.036	0.000	0.000	0.000	0.000
192	A	211	GLU	-1	-0.956	-0.997	26.700	-8.886	-8.886	0.000	0.000	0.000	0.000
193	A	212	ASP	-1	-0.870	-0.932	27.529	-9.917	-9.917	0.000	0.000	0.000	0.000
194	A	213	CYS	0	-0.058	-0.015	22.351	-0.122	-0.122	0.000	0.000	0.000	0.000
195	A	214	THR	0	-0.017	0.004	18.543	0.117	0.117	0.000	0.000	0.000	0.000
196	A	215	VAL	0	0.018	0.015	15.380	-0.201	-0.201	0.000	0.000	0.000	0.000
197	A	216	THR	0	-0.022	-0.018	12.808	-0.479	-0.479	0.000	0.000	0.000	0.000
198	A	217	ILE	0	0.024	0.003	9.272	0.003	0.003	0.000	0.000	0.000	0.000
199	A	218	SER	0	0.008	0.027	6.309	-2.462	-2.462	0.000	0.000	0.000	0.000
204	A	223	MET	0	-0.006	0.008	6.088	-2.177	-2.177	0.000	0.000	0.000	0.000
205	A	224	ASN	0	-0.056	-0.032	7.570	4.562	4.562	0.000	0.000	0.000	0.000
206	A	225	LEU	0	0.042	0.022	9.852	0.393	0.393	0.000	0.000	0.000	0.000
207	A	226	ARG	1	0.845	0.923	13.602	18.914	18.914	0.000	0.000	0.000	0.000
208	A	227	LEU	0	0.003	-0.005	15.462	0.446	0.446	0.000	0.000	0.000	0.000
209	A	228	PRO	0	0.035	0.020	19.167	-0.164	-0.164	0.000	0.000	0.000	0.000
210	A	229	ASN	0	-0.063	-0.034	21.900	0.348	0.348	0.000	0.000	0.000	0.000
211	A	230	THR	0	0.011	0.004	24.239	0.468	0.468	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.007	-0.006	27.170	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	232	ASP	-1	-0.853	-0.924	29.356	-9.841	-9.841	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.011	0.004	22.816	-0.085	-0.085	0.000	0.000	0.000	0.000
215	A	234	PHE	0	-0.066	-0.040	24.955	0.075	0.075	0.000	0.000	0.000	0.000
216	A	235	ASN	0	-0.111	-0.060	28.733	0.297	0.297	0.000	0.000	0.000	0.000
217	A	236	ALA	0	0.030	0.041	28.394	0.299	0.299	0.000	0.000	0.000	0.000
218	A	237	ASN	0	-0.056	-0.031	30.361	-0.255	-0.255	0.000	0.000	0.000	0.000
219	A	238	LEU	0	-0.030	-0.021	24.935	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	239	ASP	-1	-0.995	-0.979	28.128	-10.181	-10.181	0.000	0.000	0.000	0.000
221	A	240	ASN	0	0.007	-0.020	29.106	0.433	0.433	0.000	0.000	0.000	0.000
222	A	241	PRO	0	-0.017	-0.016	29.217	-0.355	-0.355	0.000	0.000	0.000	0.000
223	A	242	ASP	-1	-0.899	-0.942	29.956	-9.455	-9.455	0.000	0.000	0.000	0.000
224	A	243	PHE	0	-0.003	0.001	22.709	-0.291	-0.291	0.000	0.000	0.000	0.000
225	A	244	ALA	0	-0.018	-0.008	25.008	-0.285	-0.285	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.797	0.878	25.980	9.933	9.933	0.000	0.000	0.000	0.000
227	A	246	ASP	-1	-0.804	-0.887	28.483	-9.988	-9.988	0.000	0.000	0.000	0.000
228	A	247	ILE	0	-0.010	-0.017	22.063	-0.100	-0.100	0.000	0.000	0.000	0.000
229	A	248	GLU	-1	-0.856	-0.902	25.492	-10.538	-10.538	0.000	0.000	0.000	0.000
230	A	249	THR	0	-0.048	-0.038	26.702	0.253	0.253	0.000	0.000	0.000	0.000
231	A	250	THR	0	-0.035	-0.032	25.728	0.224	0.224	0.000	0.000	0.000	0.000
232	A	251	GLU	-1	-0.853	-0.915	22.399	-13.210	-13.210	0.000	0.000	0.000	0.000
233	A	252	GLY	-1	-0.900	-0.922	24.542	-11.126	-11.126	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:SER)