FMO DATABASE

FMODB ID: 3Z7VL

Calculation Name: 3OSX-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OSX

Chain ID: A

ChEMBL ID:

UniProt ID: Q6Y3X3

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1998382.286906
FMO2-HF: Nuclear repulsion	1926619.522902
FMO2-HF: Total energy	-71762.764003
FMO2-MP2: Total energy	-71974.624345

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:190:SER)

Summations of interaction energy for fragment #1(A:190: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.
-104.965	-100.734	1.872	-3.146	-2.957	-0.018

Interaction energy analysis for fragmet #1(A:190:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.896

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	192	GLY	0	0.036	0.016	3.750	12.086	14.631	-0.020	-1.238	-1.287	-0.004
4	A	193	MET	0	-0.055	0.000	4.927	-4.202	-4.125	-0.001	-0.004	-0.072	0.000
185	A	374	GLY	0	-0.042	-0.019	2.143	-9.949	-9.346	1.757	-1.426	-0.934	-0.006
186	A	375	GLY	0	0.001	-0.004	3.087	-10.189	-9.353	0.138	-0.456	-0.518	-0.008
187	A	376	VAL	0	-0.015	-0.003	4.759	4.937	5.002	-0.001	-0.010	-0.054	0.000
189	A	378	LEU	0	-0.059	-0.031	4.186	1.324	1.429	-0.001	-0.012	-0.092	0.000
5	A	194	GLN	0	-0.036	-0.021	7.240	3.736	3.736	0.000	0.000	0.000	0.000
6	A	195	PHE	0	0.005	-0.025	8.789	0.882	0.882	0.000	0.000	0.000	0.000
7	A	196	ASP	-1	-0.862	-0.920	12.244	-21.801	-21.801	0.000	0.000	0.000	0.000
8	A	197	ARG	1	0.830	0.912	15.108	16.621	16.621	0.000	0.000	0.000	0.000
9	A	198	GLY	0	0.059	0.066	16.643	-0.917	-0.917	0.000	0.000	0.000	0.000
10	A	199	TYR	0	-0.082	-0.038	18.421	0.700	0.700	0.000	0.000	0.000	0.000
11	A	200	LEU	0	-0.029	-0.016	21.346	0.368	0.368	0.000	0.000	0.000	0.000
12	A	201	SER	0	0.008	-0.005	24.558	0.662	0.662	0.000	0.000	0.000	0.000
13	A	202	PRO	0	0.018	0.017	24.862	-0.439	-0.439	0.000	0.000	0.000	0.000
14	A	203	TYR	0	-0.014	-0.016	25.939	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	204	PHE	0	0.033	0.005	23.374	0.120	0.120	0.000	0.000	0.000	0.000
16	A	205	ILE	0	-0.088	-0.016	22.315	-0.456	-0.456	0.000	0.000	0.000	0.000
17	A	206	ASN	0	-0.031	-0.033	21.042	0.136	0.136	0.000	0.000	0.000	0.000
18	A	207	LYS	1	0.853	0.929	19.374	16.551	16.551	0.000	0.000	0.000	0.000
19	A	208	PRO	0	0.021	-0.008	21.943	-0.312	-0.312	0.000	0.000	0.000	0.000
20	A	209	GLU	-1	-0.944	-0.964	23.148	-12.691	-12.691	0.000	0.000	0.000	0.000
21	A	210	SER	0	0.010	0.016	18.013	0.011	0.011	0.000	0.000	0.000	0.000
22	A	211	GLY	0	-0.005	0.007	19.185	-0.576	-0.576	0.000	0.000	0.000	0.000
23	A	212	SER	0	-0.047	-0.036	17.257	-0.338	-0.338	0.000	0.000	0.000	0.000
24	A	213	VAL	0	0.020	0.006	18.423	0.889	0.889	0.000	0.000	0.000	0.000
25	A	214	GLU	-1	-0.853	-0.913	15.578	-19.975	-19.975	0.000	0.000	0.000	0.000
26	A	215	LEU	0	-0.024	-0.013	16.971	1.303	1.303	0.000	0.000	0.000	0.000
27	A	216	GLU	-1	-0.793	-0.885	15.802	-21.957	-21.957	0.000	0.000	0.000	0.000
28	A	217	ASN	0	-0.024	-0.023	16.831	0.570	0.570	0.000	0.000	0.000	0.000
29	A	218	PRO	0	-0.032	0.006	16.338	1.141	1.141	0.000	0.000	0.000	0.000
30	A	219	TYR	0	0.067	0.020	18.622	-0.341	-0.341	0.000	0.000	0.000	0.000
31	A	220	ILE	0	-0.017	-0.018	15.161	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	221	LEU	0	0.034	0.020	19.501	0.218	0.218	0.000	0.000	0.000	0.000
33	A	222	LEU	0	-0.018	0.003	17.547	-0.367	-0.367	0.000	0.000	0.000	0.000
34	A	223	VAL	0	0.005	0.002	21.579	0.541	0.541	0.000	0.000	0.000	0.000
35	A	224	ASP	-1	-0.834	-0.894	24.020	-11.880	-11.880	0.000	0.000	0.000	0.000
36	A	225	LYS	1	0.846	0.896	25.335	10.032	10.032	0.000	0.000	0.000	0.000
37	A	226	LYS	1	0.823	0.907	27.303	10.151	10.151	0.000	0.000	0.000	0.000
38	A	227	ILE	0	0.046	0.019	26.691	0.280	0.280	0.000	0.000	0.000	0.000
39	A	228	SER	0	0.033	0.011	30.505	-0.102	-0.102	0.000	0.000	0.000	0.000
40	A	229	ASN	0	0.020	0.004	33.708	0.190	0.190	0.000	0.000	0.000	0.000
41	A	230	ILE	0	0.035	0.014	32.999	-0.227	-0.227	0.000	0.000	0.000	0.000
42	A	231	ARG	1	0.959	0.965	34.530	7.583	7.583	0.000	0.000	0.000	0.000
43	A	232	GLU	-1	-0.814	-0.888	32.949	-9.497	-9.497	0.000	0.000	0.000	0.000
44	A	233	LEU	0	0.029	0.012	28.511	-0.225	-0.225	0.000	0.000	0.000	0.000
45	A	234	LEU	0	-0.044	-0.006	31.697	-0.161	-0.161	0.000	0.000	0.000	0.000
46	A	235	PRO	0	0.079	0.044	33.445	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	236	VAL	0	0.040	0.030	27.003	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	237	LEU	0	-0.053	-0.035	28.789	-0.256	-0.256	0.000	0.000	0.000	0.000
49	A	238	GLU	-1	-0.920	-0.965	30.839	-8.723	-8.723	0.000	0.000	0.000	0.000
50	A	239	GLY	0	-0.041	-0.009	30.305	0.128	0.128	0.000	0.000	0.000	0.000
51	A	240	VAL	0	-0.003	-0.013	26.092	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	241	ALA	0	-0.019	-0.009	28.580	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	242	LYS	1	0.857	0.936	31.364	9.654	9.654	0.000	0.000	0.000	0.000
54	A	243	ALA	0	-0.016	-0.004	27.890	0.018	0.018	0.000	0.000	0.000	0.000
55	A	244	SER	0	-0.042	-0.019	27.584	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	245	LYS	1	0.821	0.902	20.780	14.541	14.541	0.000	0.000	0.000	0.000
57	A	246	PRO	0	-0.009	-0.004	21.240	0.382	0.382	0.000	0.000	0.000	0.000
58	A	247	LEU	0	-0.003	0.008	22.231	-0.181	-0.181	0.000	0.000	0.000	0.000
59	A	248	VAL	0	-0.004	-0.004	17.587	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	249	ILE	0	-0.012	-0.001	20.634	0.104	0.104	0.000	0.000	0.000	0.000
61	A	250	ILE	0	0.004	0.003	16.274	-0.282	-0.282	0.000	0.000	0.000	0.000
62	A	251	ALA	0	0.047	0.038	20.581	0.198	0.198	0.000	0.000	0.000	0.000
63	A	252	GLU	-1	-0.865	-0.927	22.993	-12.043	-12.043	0.000	0.000	0.000	0.000
64	A	253	ASP	-1	-0.827	-0.940	25.037	-11.746	-11.746	0.000	0.000	0.000	0.000
65	A	254	VAL	0	0.001	0.018	25.427	0.169	0.169	0.000	0.000	0.000	0.000
66	A	255	GLU	-1	-0.850	-0.935	28.104	-9.996	-9.996	0.000	0.000	0.000	0.000
67	A	256	GLY	0	0.023	0.001	31.527	0.100	0.100	0.000	0.000	0.000	0.000
68	A	257	GLU	-1	-0.887	-0.951	34.692	-8.296	-8.296	0.000	0.000	0.000	0.000
69	A	258	ALA	0	-0.002	0.020	31.272	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	259	LEU	0	0.008	0.005	27.925	-0.151	-0.151	0.000	0.000	0.000	0.000
71	A	260	ALA	0	0.009	0.005	31.079	-0.120	-0.120	0.000	0.000	0.000	0.000
72	A	261	THR	0	-0.017	-0.022	34.032	0.089	0.089	0.000	0.000	0.000	0.000
73	A	262	LEU	0	-0.010	0.001	27.693	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	263	VAL	0	0.000	-0.001	28.981	-0.191	-0.191	0.000	0.000	0.000	0.000
75	A	264	VAL	0	0.006	0.001	30.765	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	265	ASN	0	-0.011	-0.024	32.487	0.294	0.294	0.000	0.000	0.000	0.000
77	A	266	ASN	0	0.018	0.023	26.333	-0.166	-0.166	0.000	0.000	0.000	0.000
78	A	267	MET	0	-0.045	-0.022	29.955	0.009	0.009	0.000	0.000	0.000	0.000
79	A	268	ARG	1	0.884	0.951	32.020	8.781	8.781	0.000	0.000	0.000	0.000
80	A	269	GLY	0	0.003	0.013	31.131	0.187	0.187	0.000	0.000	0.000	0.000
81	A	270	ILE	0	-0.082	-0.038	32.217	0.035	0.035	0.000	0.000	0.000	0.000
82	A	271	VAL	0	0.019	0.005	27.697	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	272	LYS	1	0.950	0.985	24.872	12.219	12.219	0.000	0.000	0.000	0.000
84	A	273	VAL	0	-0.004	-0.004	24.295	-0.386	-0.386	0.000	0.000	0.000	0.000
85	A	274	ALA	0	0.038	0.026	20.856	0.083	0.083	0.000	0.000	0.000	0.000
86	A	275	SER	0	-0.028	-0.023	22.609	0.313	0.313	0.000	0.000	0.000	0.000
87	A	276	VAL	0	0.014	0.010	17.857	0.188	0.188	0.000	0.000	0.000	0.000
88	A	277	LYS	1	0.842	0.912	21.182	12.490	12.490	0.000	0.000	0.000	0.000
89	A	278	ALA	0	0.061	0.028	18.842	-0.915	-0.915	0.000	0.000	0.000	0.000
90	A	279	PRO	0	-0.005	-0.003	15.023	0.661	0.661	0.000	0.000	0.000	0.000
91	A	280	GLY	0	0.003	-0.002	17.939	0.336	0.336	0.000	0.000	0.000	0.000
92	A	281	PHE	0	-0.009	-0.025	20.203	0.474	0.474	0.000	0.000	0.000	0.000
93	A	282	GLY	0	0.036	0.022	23.241	-0.279	-0.279	0.000	0.000	0.000	0.000
94	A	283	ASP	-1	-0.803	-0.903	24.021	-12.044	-12.044	0.000	0.000	0.000	0.000
95	A	284	ARG	1	0.799	0.888	15.467	18.047	18.047	0.000	0.000	0.000	0.000
96	A	285	ARG	1	0.819	0.922	19.191	12.026	12.026	0.000	0.000	0.000	0.000
97	A	286	LYS	1	0.905	0.949	20.070	10.948	10.948	0.000	0.000	0.000	0.000
98	A	287	ALA	0	-0.025	-0.012	19.190	-0.346	-0.346	0.000	0.000	0.000	0.000
99	A	288	MET	0	-0.044	-0.028	15.078	-1.096	-1.096	0.000	0.000	0.000	0.000
100	A	289	LEU	0	0.011	0.012	15.737	-1.011	-1.011	0.000	0.000	0.000	0.000
101	A	290	GLN	0	0.056	0.027	17.795	-0.676	-0.676	0.000	0.000	0.000	0.000
102	A	291	ASP	-1	-0.752	-0.833	12.960	-19.790	-19.790	0.000	0.000	0.000	0.000
103	A	292	ILE	0	0.010	-0.007	13.144	-1.217	-1.217	0.000	0.000	0.000	0.000
104	A	293	ALA	0	-0.025	0.010	14.190	-0.382	-0.382	0.000	0.000	0.000	0.000
105	A	294	THR	0	-0.007	-0.006	14.481	0.151	0.151	0.000	0.000	0.000	0.000
106	A	295	LEU	0	-0.037	-0.019	8.906	-0.236	-0.236	0.000	0.000	0.000	0.000
107	A	296	THR	0	-0.064	-0.060	12.585	-0.388	-0.388	0.000	0.000	0.000	0.000
108	A	297	ASN	0	0.009	0.018	14.808	0.779	0.779	0.000	0.000	0.000	0.000
109	A	298	GLY	0	0.027	0.020	18.065	0.567	0.567	0.000	0.000	0.000	0.000
110	A	299	THR	0	-0.032	-0.022	19.948	-0.271	-0.271	0.000	0.000	0.000	0.000
111	A	300	VAL	0	-0.082	-0.040	20.560	-0.122	-0.122	0.000	0.000	0.000	0.000
112	A	301	ILE	0	0.019	0.003	23.028	0.502	0.502	0.000	0.000	0.000	0.000
113	A	302	SER	0	0.012	-0.033	26.497	0.014	0.014	0.000	0.000	0.000	0.000
114	A	303	GLU	-1	-0.821	-0.898	28.306	-9.315	-9.315	0.000	0.000	0.000	0.000
115	A	304	GLU	-1	-0.940	-0.969	28.994	-10.518	-10.518	0.000	0.000	0.000	0.000
116	A	305	ILE	0	-0.052	-0.030	27.287	0.157	0.157	0.000	0.000	0.000	0.000
117	A	306	GLY	0	-0.018	-0.001	31.415	0.078	0.078	0.000	0.000	0.000	0.000
118	A	307	LEU	0	-0.038	-0.009	27.723	0.111	0.111	0.000	0.000	0.000	0.000
119	A	308	GLU	-1	-0.820	-0.910	31.669	-8.544	-8.544	0.000	0.000	0.000	0.000
120	A	309	LEU	0	-0.028	-0.023	28.278	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	310	GLU	-1	-0.898	-0.948	31.343	-8.541	-8.541	0.000	0.000	0.000	0.000
122	A	311	LYS	1	0.759	0.860	33.261	8.626	8.626	0.000	0.000	0.000	0.000
123	A	312	ALA	0	-0.009	0.023	27.882	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	313	THR	0	-0.032	-0.033	28.665	0.159	0.159	0.000	0.000	0.000	0.000
125	A	314	LEU	0	-0.056	-0.057	26.427	-0.370	-0.370	0.000	0.000	0.000	0.000
126	A	315	GLU	-1	-0.975	-0.975	25.073	-11.522	-11.522	0.000	0.000	0.000	0.000
127	A	316	ASP	-1	-0.793	-0.879	24.413	-11.820	-11.820	0.000	0.000	0.000	0.000
128	A	317	LEU	0	-0.095	-0.034	22.278	-0.576	-0.576	0.000	0.000	0.000	0.000
129	A	318	GLY	0	0.097	0.060	18.103	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	319	GLN	0	-0.055	-0.037	17.127	0.358	0.358	0.000	0.000	0.000	0.000
131	A	320	ALA	0	0.056	0.021	12.041	-1.005	-1.005	0.000	0.000	0.000	0.000
132	A	321	LYS	1	0.916	0.979	11.864	24.218	24.218	0.000	0.000	0.000	0.000
133	A	322	ARG	1	0.826	0.893	11.056	26.362	26.362	0.000	0.000	0.000	0.000
134	A	323	VAL	0	0.005	0.019	12.295	-1.627	-1.627	0.000	0.000	0.000	0.000
135	A	324	VAL	0	-0.005	-0.003	12.097	1.379	1.379	0.000	0.000	0.000	0.000
136	A	325	ILE	0	-0.002	0.005	13.575	-0.829	-0.829	0.000	0.000	0.000	0.000
137	A	326	ASN	0	0.066	0.035	13.721	1.546	1.546	0.000	0.000	0.000	0.000
138	A	327	LYS	1	0.975	0.986	17.323	13.614	13.614	0.000	0.000	0.000	0.000
139	A	328	ASP	-1	-0.922	-0.959	16.669	-15.457	-15.457	0.000	0.000	0.000	0.000
140	A	329	THR	0	-0.061	-0.041	12.379	-0.787	-0.787	0.000	0.000	0.000	0.000
141	A	330	THR	0	0.035	-0.002	13.470	1.079	1.079	0.000	0.000	0.000	0.000
142	A	331	THR	0	-0.026	-0.015	7.640	-2.305	-2.305	0.000	0.000	0.000	0.000
143	A	332	ILE	0	0.001	0.007	9.628	1.767	1.767	0.000	0.000	0.000	0.000
144	A	333	ILE	0	0.028	-0.005	7.298	-3.377	-3.377	0.000	0.000	0.000	0.000
145	A	334	ASP	-1	-0.853	-0.943	7.743	-30.503	-30.503	0.000	0.000	0.000	0.000
146	A	335	GLY	0	-0.035	-0.010	9.288	3.230	3.230	0.000	0.000	0.000	0.000
147	A	336	VAL	0	-0.038	-0.034	11.504	-0.519	-0.519	0.000	0.000	0.000	0.000
148	A	337	GLY	0	-0.013	0.008	13.552	1.454	1.454	0.000	0.000	0.000	0.000
149	A	338	GLU	-1	-0.817	-0.902	13.810	-17.420	-17.420	0.000	0.000	0.000	0.000
150	A	339	GLU	-1	-0.869	-0.948	11.979	-20.676	-20.676	0.000	0.000	0.000	0.000
151	A	340	GLY	0	-0.019	-0.006	13.835	-0.609	-0.609	0.000	0.000	0.000	0.000
152	A	341	ALA	0	-0.014	-0.010	16.820	0.024	0.024	0.000	0.000	0.000	0.000
153	A	342	ILE	0	0.002	0.002	10.299	-0.372	-0.372	0.000	0.000	0.000	0.000
154	A	343	ALA	0	-0.004	0.002	13.340	-0.590	-0.590	0.000	0.000	0.000	0.000
155	A	344	ALA	0	-0.007	0.008	14.158	0.355	0.355	0.000	0.000	0.000	0.000
156	A	345	ARG	1	0.858	0.930	14.684	17.639	17.639	0.000	0.000	0.000	0.000
157	A	346	VAL	0	0.007	-0.011	10.527	0.135	0.135	0.000	0.000	0.000	0.000
158	A	347	THR	0	-0.052	-0.041	13.753	0.404	0.404	0.000	0.000	0.000	0.000
159	A	348	GLN	0	0.011	0.004	16.958	0.222	0.222	0.000	0.000	0.000	0.000
160	A	349	ILE	0	-0.034	-0.015	14.221	0.592	0.592	0.000	0.000	0.000	0.000
161	A	350	ARG	1	0.946	0.959	13.335	20.072	20.072	0.000	0.000	0.000	0.000
162	A	351	GLN	0	-0.004	0.019	17.302	0.191	0.191	0.000	0.000	0.000	0.000
163	A	352	GLN	0	0.014	-0.006	19.674	-0.146	-0.146	0.000	0.000	0.000	0.000
164	A	353	ILE	0	-0.085	-0.032	15.587	0.236	0.236	0.000	0.000	0.000	0.000
165	A	354	GLU	-1	-0.869	-0.944	20.210	-13.683	-13.683	0.000	0.000	0.000	0.000
166	A	355	GLU	-1	-0.953	-0.968	23.108	-12.012	-12.012	0.000	0.000	0.000	0.000
167	A	356	SER	0	-0.031	-0.003	22.997	0.613	0.613	0.000	0.000	0.000	0.000
168	A	357	THR	0	0.005	-0.009	24.529	-0.324	-0.324	0.000	0.000	0.000	0.000
169	A	358	SER	0	-0.033	-0.022	25.090	0.135	0.135	0.000	0.000	0.000	0.000
170	A	359	ASP	-1	-0.855	-0.933	22.163	-13.676	-13.676	0.000	0.000	0.000	0.000
171	A	360	TYR	0	0.029	0.011	20.613	-0.565	-0.565	0.000	0.000	0.000	0.000
172	A	361	ASP	-1	-0.860	-0.917	20.185	-13.915	-13.915	0.000	0.000	0.000	0.000
173	A	362	ARG	1	0.842	0.925	19.462	13.531	13.531	0.000	0.000	0.000	0.000
174	A	363	GLU	-1	-0.926	-0.957	15.959	-18.397	-18.397	0.000	0.000	0.000	0.000
175	A	364	LYS	1	0.872	0.922	15.354	12.978	12.978	0.000	0.000	0.000	0.000
176	A	365	LEU	0	0.021	0.017	16.013	-0.754	-0.754	0.000	0.000	0.000	0.000
177	A	366	GLN	0	0.066	0.021	12.784	-2.323	-2.323	0.000	0.000	0.000	0.000
178	A	367	GLU	-1	-0.836	-0.909	11.302	-23.653	-23.653	0.000	0.000	0.000	0.000
179	A	368	ARG	1	0.769	0.867	10.507	16.281	16.281	0.000	0.000	0.000	0.000
180	A	369	VAL	0	0.007	0.010	10.029	-1.346	-1.346	0.000	0.000	0.000	0.000
181	A	370	ALA	0	-0.006	-0.007	7.146	-2.479	-2.479	0.000	0.000	0.000	0.000
182	A	371	LYS	1	0.837	0.918	5.774	18.948	18.948	0.000	0.000	0.000	0.000
183	A	372	LEU	0	-0.007	-0.010	7.011	-2.105	-2.105	0.000	0.000	0.000	0.000
184	A	373	ALA	0	0.003	-0.003	5.838	-1.465	-1.465	0.000	0.000	0.000	0.000
188	A	377	LYS	1	0.938	0.987	5.463	19.098	19.098	0.000	0.000	0.000	0.000
190	A	379	ASN	-1	-0.911	-0.944	7.832	-22.860	-22.860	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:190:SER)