FMO DATABASE

FMODB ID: LGGK9

Calculation Name: 4D8L-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4D8L

Chain ID: A

ChEMBL ID:

UniProt ID: O87170

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	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4416733.238505
FMO2-HF: Nuclear repulsion	4300368.960609
FMO2-HF: Total energy	-116364.277896
FMO2-MP2: Total energy	-116700.636157

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:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-154.624	-144.14	5.183	-5.558	-10.109	-0.053

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.800 / q_NPA : 0.904

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	ASN	0	0.071	0.022	3.067	-5.320	-3.380	0.116	-0.981	-1.074	-0.005
5	A	7	GLU	-1	-0.851	-0.911	2.297	-76.273	-71.788	3.297	-3.219	-4.563	-0.039
6	A	8	ARG	1	0.707	0.834	2.316	41.016	43.659	1.416	-1.065	-2.994	-0.008
7	A	9	ILE	0	-0.005	-0.009	4.385	3.842	3.984	0.000	-0.020	-0.122	0.000
36	A	38	MET	0	-0.021	-0.011	3.321	-1.942	-1.480	0.025	-0.095	-0.392	0.000
48	A	50	LEU	0	-0.001	0.010	2.789	0.825	1.567	0.330	-0.177	-0.896	-0.001
49	A	51	PRO	0	0.036	0.033	5.111	-2.204	-2.134	-0.001	-0.001	-0.068	0.000
4	A	6	ASP	-1	-0.916	-0.951	5.727	-27.586	-27.586	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.017	0.020	7.254	0.117	0.117	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.014	-0.033	10.742	0.180	0.180	0.000	0.000	0.000	0.000
10	A	12	TRP	0	-0.012	-0.015	11.597	0.762	0.762	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.073	0.032	16.236	-0.867	-0.867	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.934	-0.972	14.128	-19.406	-19.406	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.060	-0.031	18.184	0.231	0.231	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.024	0.004	21.287	0.406	0.406	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.016	-0.029	23.885	0.393	0.393	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.830	0.903	27.666	9.645	9.645	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.035	-0.009	29.353	0.144	0.144	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.888	0.936	31.902	8.420	8.420	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.028	-0.031	34.057	0.220	0.220	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.041	-0.028	34.950	-0.177	-0.177	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.025	0.020	32.769	0.243	0.243	0.000	0.000	0.000	0.000
22	A	24	PRO	0	0.004	0.007	36.021	0.126	0.126	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.002	-0.018	36.831	-0.195	-0.195	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.003	0.009	36.740	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.037	-0.003	33.585	-0.067	-0.067	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.004	-0.007	30.040	-0.241	-0.241	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.780	-0.844	24.863	-11.805	-11.805	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.024	-0.013	27.083	-0.275	-0.275	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.045	-0.019	21.849	0.245	0.245	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.033	0.022	21.439	-0.197	-0.197	0.000	0.000	0.000	0.000
31	A	33	HIS	1	0.785	0.856	16.705	14.717	14.717	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.057	0.038	15.927	0.187	0.187	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.038	-0.033	10.320	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.022	0.028	10.465	-0.931	-0.931	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.011	-0.032	10.768	1.799	1.799	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.058	-0.021	8.351	-0.911	-0.911	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.014	0.001	10.017	0.129	0.129	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.007	0.006	11.926	1.052	1.052	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.047	0.026	8.863	-1.861	-1.861	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.017	-0.008	5.609	1.739	1.739	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.031	0.011	9.091	-0.203	-0.203	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.025	-0.003	9.570	-1.285	-1.285	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.931	0.969	10.626	16.581	16.581	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.038	-0.008	8.299	1.322	1.322	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.934	0.960	7.922	17.164	17.164	0.000	0.000	0.000	0.000
47	A	49	TYR	0	0.010	0.000	6.018	-0.841	-0.841	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.933	0.980	6.496	24.576	24.576	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.800	-0.885	8.196	-32.523	-32.523	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.030	-0.018	10.223	1.112	1.112	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.048	0.020	13.750	0.590	0.590	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.046	0.010	15.649	0.628	0.628	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.879	-0.938	19.341	-14.517	-14.517	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.073	-0.019	14.123	0.142	0.142	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.027	0.020	19.456	0.488	0.488	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.046	-0.025	20.924	0.641	0.641	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.054	0.032	22.266	0.491	0.491	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.010	0.004	21.230	0.517	0.517	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.844	0.900	23.602	11.626	11.626	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.827	-0.902	26.428	-10.411	-10.411	0.000	0.000	0.000	0.000
63	A	65	HIS	0	-0.112	-0.051	25.487	0.639	0.639	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.015	-0.012	24.961	0.419	0.419	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.026	0.004	28.966	0.318	0.318	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.036	-0.028	29.079	0.274	0.274	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.005	-0.004	31.008	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.744	0.842	29.917	8.774	8.774	0.000	0.000	0.000	0.000
69	A	71	ASN	0	0.004	-0.007	24.813	0.059	0.059	0.000	0.000	0.000	0.000
70	A	72	VAL	0	0.033	0.026	25.848	0.099	0.099	0.000	0.000	0.000	0.000
71	A	73	ILE	0	-0.015	-0.003	20.124	-0.306	-0.306	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.010	-0.008	21.132	0.129	0.129	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.003	0.002	16.718	-0.678	-0.678	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.017	0.015	13.996	0.163	0.163	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.002	-0.014	14.658	-0.701	-0.701	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.059	-0.015	9.276	0.048	0.048	0.000	0.000	0.000	0.000
77	A	79	HIS	0	0.056	0.019	10.564	-1.918	-1.918	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.035	-0.009	13.085	0.376	0.376	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.030	0.015	15.918	0.374	0.374	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.865	-0.913	15.292	-17.415	-17.415	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.015	-0.014	16.544	-0.368	-0.368	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.036	0.024	16.669	0.371	0.371	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.020	0.010	14.453	0.384	0.384	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.012	-0.025	16.601	0.323	0.323	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.012	0.013	19.512	0.609	0.609	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.820	-0.896	18.847	-15.035	-15.035	0.000	0.000	0.000	0.000
87	A	89	ALA	0	-0.012	-0.023	19.325	0.402	0.402	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.001	0.001	21.190	0.484	0.484	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.007	0.007	24.161	0.499	0.499	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.827	0.889	20.160	15.336	15.336	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.016	0.019	24.900	0.294	0.294	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.073	-0.033	26.687	0.737	0.737	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.026	0.019	29.889	0.349	0.349	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.894	0.950	29.326	9.329	9.329	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.001	-0.014	25.822	-0.201	-0.201	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.790	0.882	27.399	9.575	9.575	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.041	0.003	24.761	-0.416	-0.416	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.071	-0.016	23.899	0.430	0.430	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.082	0.036	22.333	-0.660	-0.660	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.072	-0.038	19.536	0.235	0.235	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.041	0.017	21.360	-0.420	-0.420	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.857	-0.922	23.044	-12.219	-12.219	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.032	-0.035	24.247	0.289	0.289	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.037	-0.020	27.304	0.432	0.432	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.054	-0.003	25.664	0.170	0.170	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.801	-0.900	28.460	-9.410	-9.410	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.921	-0.973	31.431	-8.353	-8.353	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.004	0.000	32.846	0.018	0.018	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.890	-0.947	27.026	-11.505	-11.505	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.027	-0.016	28.603	-0.298	-0.298	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.019	0.010	30.286	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.028	-0.016	28.452	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.022	-0.017	23.996	-0.311	-0.311	0.000	0.000	0.000	0.000
114	A	116	HIS	0	0.009	0.034	27.739	-0.287	-0.287	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.877	-0.945	30.985	-9.003	-9.003	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.061	-0.016	27.007	-0.083	-0.083	0.000	0.000	0.000	0.000
117	A	119	GLY	0	-0.016	-0.009	26.706	-0.364	-0.364	0.000	0.000	0.000	0.000
118	A	120	MET	0	-0.070	-0.015	22.139	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.882	0.920	27.870	9.830	9.830	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.097	0.037	28.738	0.310	0.310	0.000	0.000	0.000	0.000
121	A	123	ILE	0	-0.024	0.008	25.924	-0.484	-0.484	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.811	0.900	20.178	13.163	13.163	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.018	0.016	23.771	-0.407	-0.407	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.006	-0.030	19.447	0.299	0.299	0.000	0.000	0.000	0.000
125	A	127	PHE	0	0.029	0.023	22.780	-0.426	-0.426	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.005	-0.007	18.616	0.050	0.050	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.936	0.959	23.152	10.285	10.285	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.926	0.960	16.487	15.303	15.303	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.049	-0.028	19.374	-0.452	-0.452	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.028	0.029	23.549	0.080	0.080	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.906	-0.945	27.244	-9.705	-9.705	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.963	-0.984	24.042	-11.662	-11.662	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.033	-0.002	25.728	-0.115	-0.115	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.015	0.000	25.866	0.419	0.419	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.917	0.932	28.880	9.720	9.720	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.839	-0.915	31.118	-9.165	-9.165	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.931	0.960	29.366	9.759	9.759	0.000	0.000	0.000	0.000
138	A	140	PHE	0	-0.048	-0.028	24.510	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.022	0.008	30.034	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.925	-0.946	33.606	-8.552	-8.552	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.013	0.004	28.603	0.063	0.063	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.021	-0.022	31.801	0.018	0.018	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.009	-0.004	32.989	0.171	0.171	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.724	0.862	31.222	9.649	9.649	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.003	0.010	30.761	-0.256	-0.256	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.024	0.014	32.327	0.294	0.294	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.014	-0.002	35.283	0.014	0.014	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.002	-0.006	36.786	-0.097	-0.097	0.000	0.000	0.000	0.000
149	A	151	TRP	0	-0.064	-0.028	28.226	-0.326	-0.326	0.000	0.000	0.000	0.000
150	A	152	HIS	0	0.051	0.027	30.792	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.002	0.000	29.241	-0.341	-0.341	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.023	-0.013	25.595	0.136	0.136	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.010	-0.001	27.174	-0.247	-0.247	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.106	-0.061	23.613	0.026	0.026	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.034	0.004	26.066	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.787	-0.881	24.630	-11.749	-11.749	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.042	0.027	28.355	0.186	0.186	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.894	-0.946	30.457	-9.225	-9.225	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.029	-0.013	28.056	0.117	0.117	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.017	0.003	32.336	0.028	0.028	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.827	-0.929	34.048	-7.433	-7.433	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.935	-0.969	32.627	-8.967	-8.967	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.008	-0.003	29.706	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.864	0.960	34.249	7.509	7.509	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.012	0.000	37.423	0.058	0.058	0.000	0.000	0.000	0.000
166	A	168	PHE	0	-0.027	-0.009	30.670	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	169	MET	0	-0.016	-0.025	33.288	-0.097	-0.097	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.925	-0.963	35.637	-7.203	-7.203	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.010	0.009	38.119	0.110	0.110	0.000	0.000	0.000	0.000
170	A	172	ILE	0	-0.031	-0.002	32.669	-0.057	-0.057	0.000	0.000	0.000	0.000
171	A	173	PRO	0	-0.011	0.009	36.379	0.112	0.112	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.013	0.003	34.324	0.105	0.105	0.000	0.000	0.000	0.000
173	A	175	PRO	0	0.044	0.015	35.991	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.002	0.009	32.503	-0.312	-0.312	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.008	0.003	29.955	0.141	0.141	0.000	0.000	0.000	0.000
176	A	178	ILE	0	-0.003	-0.006	29.716	-0.374	-0.374	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.717	-0.869	24.063	-11.758	-11.758	0.000	0.000	0.000	0.000
178	A	180	HIS	1	0.819	0.892	22.199	11.840	11.840	0.000	0.000	0.000	0.000
179	A	181	MET	0	-0.016	0.011	27.893	0.151	0.151	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.048	0.029	28.864	0.227	0.227	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.820	0.906	22.682	11.477	11.477	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.023	0.015	29.048	0.045	0.045	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.811	-0.883	31.373	-9.041	-9.041	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.015	-0.016	31.350	0.289	0.289	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.835	0.890	31.827	9.120	9.120	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.078	-0.040	35.443	0.393	0.393	0.000	0.000	0.000	0.000
187	A	189	GLY	0	-0.004	0.012	37.659	0.243	0.243	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.009	0.005	39.182	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.897	-0.937	40.578	-6.713	-6.713	0.000	0.000	0.000	0.000
190	A	192	GLY	0	0.038	0.013	39.580	0.121	0.121	0.000	0.000	0.000	0.000
191	A	193	ALA	0	-0.002	-0.006	39.420	0.023	0.023	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.771	-0.874	34.108	-8.439	-8.439	0.000	0.000	0.000	0.000
193	A	195	MET	0	-0.001	0.005	35.187	-0.067	-0.067	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.792	0.887	38.604	6.786	6.786	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.021	-0.012	37.938	0.104	0.104	0.000	0.000	0.000	0.000
196	A	198	PHE	0	0.027	0.008	33.417	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.836	0.906	37.687	7.110	7.110	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.886	0.931	41.092	7.264	7.264	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.031	0.002	34.983	0.059	0.059	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.009	0.010	36.781	0.043	0.043	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.824	-0.894	40.221	-6.819	-6.819	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.127	-0.068	41.287	0.118	0.118	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.803	0.859	38.354	7.799	7.799	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.878	-0.935	41.398	-6.881	-6.881	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.841	-0.891	39.547	-7.711	-7.711	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.002	0.016	35.485	-0.280	-0.280	0.000	0.000	0.000	0.000
207	A	209	TRP	0	0.030	0.011	34.867	0.112	0.112	0.000	0.000	0.000	0.000
208	A	210	PHE	0	-0.007	-0.019	32.354	-0.271	-0.271	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.859	0.932	25.520	11.183	11.183	0.000	0.000	0.000	0.000
210	A	212	ALA	0	0.054	0.028	30.082	-0.170	-0.170	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.077	-0.039	26.607	-0.206	-0.206	0.000	0.000	0.000	0.000
212	A	214	CYS	0	-0.051	-0.034	23.263	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	215	PRO	0	0.054	0.039	25.925	0.008	0.008	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.770	-0.902	21.639	-12.525	-12.525	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.749	0.853	17.575	14.091	14.091	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.042	-0.015	23.734	0.009	0.009	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.813	-0.909	27.425	-8.982	-8.982	0.000	0.000	0.000	0.000
218	A	220	PRO	0	-0.031	-0.023	26.725	-0.208	-0.208	0.000	0.000	0.000	0.000
219	A	221	ALA	0	-0.023	-0.003	27.789	-0.061	-0.061	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.008	0.019	26.937	-0.064	-0.064	0.000	0.000	0.000	0.000
221	A	223	PRO	0	-0.019	-0.002	26.570	0.321	0.321	0.000	0.000	0.000	0.000
222	A	224	PRO	0	-0.005	-0.015	29.541	0.045	0.045	0.000	0.000	0.000	0.000
223	A	225	TRP	0	-0.005	-0.009	25.026	0.078	0.078	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.768	-0.880	31.707	-8.072	-8.072	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.796	-0.882	33.711	-7.918	-7.918	0.000	0.000	0.000	0.000
226	A	228	PHE	0	0.022	-0.006	29.716	0.118	0.118	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.005	-0.002	33.327	0.147	0.147	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.812	0.889	35.830	7.794	7.794	0.000	0.000	0.000	0.000
229	A	231	SER	0	-0.018	-0.019	35.803	0.264	0.264	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.005	-0.008	33.061	0.085	0.085	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.015	0.021	36.520	0.063	0.063	0.000	0.000	0.000	0.000
232	A	234	PRO	0	-0.034	-0.022	39.288	0.090	0.090	0.000	0.000	0.000	0.000
233	A	235	LEU	0	0.026	0.026	36.099	0.082	0.082	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.002	-0.015	36.447	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.035	-0.014	39.119	0.068	0.068	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.825	-0.895	42.830	-6.745	-6.745	0.000	0.000	0.000	0.000
237	A	239	TYR	0	-0.073	-0.071	39.879	0.036	0.036	0.000	0.000	0.000	0.000
238	A	240	ALA	0	0.031	0.025	40.339	-0.159	-0.159	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.843	-0.893	40.862	-7.033	-7.033	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.777	0.888	38.735	7.311	7.311	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.003	0.024	34.912	-0.221	-0.221	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.021	0.010	30.520	0.043	0.043	0.000	0.000	0.000	0.000
243	A	245	TRP	0	0.047	0.006	27.729	-0.149	-0.149	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.003	-0.012	26.689	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.027	-0.038	23.225	-0.179	-0.179	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.794	-0.887	20.177	-14.187	-14.187	0.000	0.000	0.000	0.000
247	A	249	TRP	0	0.052	0.049	17.184	-0.954	-0.954	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.028	-0.019	14.412	0.299	0.299	0.000	0.000	0.000	0.000
249	A	251	HIS	1	0.822	0.895	15.605	13.397	13.397	0.000	0.000	0.000	0.000
250	A	252	PRO	0	0.034	0.029	13.684	-0.682	-0.682	0.000	0.000	0.000	0.000
251	A	253	ASN	0	-0.063	-0.050	12.269	1.589	1.589	0.000	0.000	0.000	0.000
252	A	254	MET	0	0.018	0.031	13.865	0.370	0.370	0.000	0.000	0.000	0.000
253	A	255	GLN	0	0.036	0.003	10.871	0.195	0.195	0.000	0.000	0.000	0.000
254	A	256	ASP	-1	-0.932	-0.958	13.791	-16.889	-16.889	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.070	-0.037	16.323	0.742	0.742	0.000	0.000	0.000	0.000
256	A	258	ILE	0	-0.026	0.015	14.260	0.314	0.314	0.000	0.000	0.000	0.000
257	A	259	PRO	0	-0.036	-0.004	18.459	0.548	0.548	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.803	-0.879	20.950	-12.075	-12.075	0.000	0.000	0.000	0.000
259	A	261	ASP	-1	-0.781	-0.899	21.466	-13.309	-13.309	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.059	0.030	24.392	0.345	0.345	0.000	0.000	0.000	0.000
261	A	263	LEU	0	-0.023	-0.017	26.827	0.381	0.381	0.000	0.000	0.000	0.000
262	A	264	VAL	0	-0.044	-0.014	24.049	0.237	0.237	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.014	0.009	27.457	0.267	0.267	0.000	0.000	0.000	0.000
264	A	266	ASP	-1	-0.801	-0.896	30.095	-8.884	-8.884	0.000	0.000	0.000	0.000
265	A	267	MET	0	-0.047	-0.002	30.941	0.405	0.405	0.000	0.000	0.000	0.000
266	A	268	ILE	0	0.005	0.013	31.206	0.282	0.282	0.000	0.000	0.000	0.000
267	A	269	PRO	0	-0.014	-0.010	34.497	0.210	0.210	0.000	0.000	0.000	0.000
268	A	270	ARG	1	0.766	0.861	34.514	8.531	8.531	0.000	0.000	0.000	0.000
269	A	271	ILE	0	-0.017	-0.013	33.307	0.146	0.146	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.030	0.018	37.440	0.126	0.126	0.000	0.000	0.000	0.000
271	A	273	PRO	0	-0.006	-0.004	39.428	0.018	0.018	0.000	0.000	0.000	0.000
272	A	274	THR	0	-0.029	-0.022	42.370	0.075	0.075	0.000	0.000	0.000	0.000
273	A	275	PRO	0	0.049	0.012	42.522	-0.167	-0.167	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.846	-0.910	42.636	-6.747	-6.747	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.001	0.007	41.007	-0.116	-0.116	0.000	0.000	0.000	0.000
276	A	278	GLN	0	0.003	0.007	38.351	-0.229	-0.229	0.000	0.000	0.000	0.000
277	A	279	HIS	0	0.017	0.003	38.091	-0.235	-0.235	0.000	0.000	0.000	0.000
278	A	280	LYS	1	0.877	0.934	39.417	6.778	6.778	0.000	0.000	0.000	0.000
279	A	281	MET	0	-0.009	0.008	34.196	-0.188	-0.188	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.020	-0.020	32.751	-0.303	-0.303	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.012	0.002	34.633	-0.185	-0.185	0.000	0.000	0.000	0.000
282	A	284	THR	0	0.029	-0.001	37.149	-0.078	-0.078	0.000	0.000	0.000	0.000
283	A	285	ASN	0	-0.063	-0.024	36.835	0.223	0.223	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.001	-0.002	32.681	-0.070	-0.070	0.000	0.000	0.000	0.000
285	A	287	MET	0	-0.021	-0.010	34.345	-0.228	-0.228	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.858	0.906	36.549	7.481	7.481	0.000	0.000	0.000	0.000
287	A	289	LEU	0	-0.039	0.007	32.543	0.054	0.054	0.000	0.000	0.000	0.000
288	A	290	TYR	0	-0.048	-0.034	29.199	-0.220	-0.220	0.000	0.000	0.000	0.000
289	A	291	TRP	0	-0.030	-0.021	29.690	-0.267	-0.267	0.000	0.000	0.000	0.000
290	A	292	SER	0	0.048	0.029	35.743	0.135	0.135	0.000	0.000	0.000	0.000
291	A	293	GLU	-1	-0.818	-0.892	36.505	-8.411	-8.411	0.000	0.000	0.000	0.000
292	A	294	GLU	-1	-0.861	-0.905	36.822	-8.349	-8.349	0.000	0.000	0.000	0.000
293	A	295	MET	0	-0.107	-0.044	40.123	0.021	0.021	0.000	0.000	0.000	0.000
294	A	296	GLU	-2	-1.888	-1.927	42.815	-13.127	-13.127	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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