FMO DATABASE

FMODB ID: ZL4MN

Calculation Name: 6KDV-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6KDV

Chain ID: B

ChEMBL ID:

UniProt ID: Q53WG8

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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3860172.684287
FMO2-HF: Nuclear repulsion	3748186.375823
FMO2-HF: Total energy	-111986.308463
FMO2-MP2: Total energy	-112317.732745

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:21:SER)

Summations of interaction energy for fragment #1(A:21: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.
-179.312	-175.141	19.831	-12.856	-11.146	-0.138

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.766 / q_NPA : 0.867

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	23	LEU	0	0.061	0.028	3.785	6.198	7.329	-0.023	-0.421	-0.688	0.001
32	A	52	GLY	0	0.044	0.041	3.961	-1.167	-0.377	0.000	-0.476	-0.314	-0.002
33	A	53	LEU	0	0.011	0.016	1.774	-50.941	-50.525	12.534	-7.684	-5.266	-0.093
34	A	54	GLY	0	0.029	0.013	2.030	-33.144	-33.942	6.927	-3.242	-2.886	-0.043
35	A	55	VAL	0	-0.008	-0.016	3.742	10.604	10.798	-0.001	-0.044	-0.149	0.000
236	A	256	ARG	1	0.858	0.943	4.865	37.276	37.366	-0.001	-0.007	-0.082	0.000
240	A	260	GLN	0	-0.039	-0.022	3.326	-5.940	-3.844	0.393	-0.922	-1.567	-0.001
243	A	263	ARG	1	0.882	0.924	4.724	37.760	37.805	-0.001	-0.002	-0.042	0.000
245	A	265	LEU	0	-0.010	-0.026	3.618	-0.852	-0.645	0.003	-0.058	-0.152	0.000
4	A	24	TYR	0	-0.066	-0.074	6.857	1.126	1.126	0.000	0.000	0.000	0.000
5	A	25	VAL	0	0.042	0.028	10.402	0.478	0.478	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.806	-0.852	13.593	-16.982	-16.982	0.000	0.000	0.000	0.000
7	A	27	HIS	0	-0.004	-0.012	17.164	0.239	0.239	0.000	0.000	0.000	0.000
8	A	28	ALA	0	0.057	0.046	17.001	0.215	0.215	0.000	0.000	0.000	0.000
9	A	29	VAL	0	-0.036	-0.019	19.137	0.097	0.097	0.000	0.000	0.000	0.000
10	A	30	VAL	0	0.012	0.008	13.824	-0.792	-0.792	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.909	-0.988	16.743	-14.430	-14.430	0.000	0.000	0.000	0.000
12	A	32	ARG	1	0.931	0.975	16.268	16.044	16.044	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.796	-0.878	16.745	-14.076	-14.076	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.003	-0.016	17.069	-1.036	-1.036	0.000	0.000	0.000	0.000
15	A	35	GLY	0	-0.060	-0.023	17.647	-0.160	-0.160	0.000	0.000	0.000	0.000
16	A	36	GLY	0	0.002	0.011	13.544	-0.967	-0.967	0.000	0.000	0.000	0.000
17	A	37	ILE	0	-0.050	-0.033	10.088	0.865	0.865	0.000	0.000	0.000	0.000
18	A	38	GLY	0	0.033	0.013	13.105	-0.618	-0.618	0.000	0.000	0.000	0.000
19	A	39	ILE	0	-0.066	-0.046	11.953	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	40	TYR	0	0.009	-0.004	15.643	0.213	0.213	0.000	0.000	0.000	0.000
21	A	41	ASP	-1	-0.845	-0.943	17.782	-16.879	-16.879	0.000	0.000	0.000	0.000
22	A	42	GLN	0	-0.079	-0.041	19.762	0.555	0.555	0.000	0.000	0.000	0.000
23	A	43	GLU	-1	-0.920	-0.944	18.385	-13.782	-13.782	0.000	0.000	0.000	0.000
24	A	44	GLY	0	-0.045	-0.012	20.623	0.074	0.074	0.000	0.000	0.000	0.000
25	A	45	LEU	0	-0.036	-0.029	16.911	-0.205	-0.205	0.000	0.000	0.000	0.000
26	A	46	THR	0	0.005	0.017	11.884	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.013	0.001	13.205	-0.244	-0.244	0.000	0.000	0.000	0.000
28	A	48	ALA	0	-0.015	-0.012	7.667	-1.202	-1.202	0.000	0.000	0.000	0.000
29	A	49	PRO	0	-0.001	0.002	6.746	1.175	1.175	0.000	0.000	0.000	0.000
30	A	50	VAL	0	0.036	-0.010	6.910	-5.842	-5.842	0.000	0.000	0.000	0.000
31	A	51	ALA	0	0.023	0.022	6.504	-4.250	-4.250	0.000	0.000	0.000	0.000
36	A	56	LEU	0	0.010	0.006	5.358	-6.369	-6.369	0.000	0.000	0.000	0.000
37	A	57	PHE	0	-0.037	-0.028	7.100	4.061	4.061	0.000	0.000	0.000	0.000
38	A	58	LEU	0	-0.021	-0.008	10.562	0.169	0.169	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.027	0.011	14.201	0.479	0.479	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.010	0.012	16.757	0.400	0.400	0.000	0.000	0.000	0.000
41	A	61	GLY	0	-0.002	-0.014	20.019	-0.342	-0.342	0.000	0.000	0.000	0.000
42	A	62	THR	0	-0.037	-0.014	16.178	0.397	0.397	0.000	0.000	0.000	0.000
43	A	63	ARG	1	0.892	0.959	19.604	13.457	13.457	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.014	0.016	14.430	-0.418	-0.418	0.000	0.000	0.000	0.000
45	A	65	THR	0	0.039	0.017	18.538	0.721	0.721	0.000	0.000	0.000	0.000
46	A	66	HIS	0	0.010	-0.001	18.679	-1.037	-1.037	0.000	0.000	0.000	0.000
47	A	67	ALA	0	0.043	0.011	19.157	-0.576	-0.576	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.027	0.024	15.160	-0.648	-0.648	0.000	0.000	0.000	0.000
49	A	69	VAL	0	-0.014	-0.010	14.446	-1.464	-1.464	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.816	0.893	15.035	14.628	14.628	0.000	0.000	0.000	0.000
51	A	71	LEU	0	0.002	0.011	12.165	-0.354	-0.354	0.000	0.000	0.000	0.000
52	A	72	LEU	0	-0.010	-0.015	8.972	-1.392	-1.392	0.000	0.000	0.000	0.000
53	A	73	ALA	0	0.010	0.010	11.264	-1.426	-1.426	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.856	-0.921	13.670	-16.791	-16.791	0.000	0.000	0.000	0.000
55	A	75	ASN	0	-0.090	-0.049	9.755	-0.063	-0.063	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.100	0.067	9.385	-3.142	-3.142	0.000	0.000	0.000	0.000
57	A	77	CYS	0	-0.146	-0.050	7.096	-4.539	-4.539	0.000	0.000	0.000	0.000
58	A	78	THR	0	0.016	0.011	8.011	2.708	2.708	0.000	0.000	0.000	0.000
59	A	79	VAL	0	-0.008	0.001	8.986	-2.783	-2.783	0.000	0.000	0.000	0.000
60	A	80	ALA	0	-0.001	-0.010	10.641	1.776	1.776	0.000	0.000	0.000	0.000
61	A	81	TRP	0	0.017	0.007	12.410	-0.815	-0.815	0.000	0.000	0.000	0.000
62	A	82	VAL	0	-0.040	-0.034	13.674	0.299	0.299	0.000	0.000	0.000	0.000
63	A	83	GLY	0	0.047	0.009	16.481	0.190	0.190	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.896	-0.952	19.643	-15.436	-15.436	0.000	0.000	0.000	0.000
65	A	85	GLY	0	-0.031	-0.003	22.379	0.698	0.698	0.000	0.000	0.000	0.000
66	A	86	MET	0	-0.035	-0.010	20.163	0.358	0.358	0.000	0.000	0.000	0.000
67	A	87	ALA	0	-0.015	-0.007	22.196	-0.098	-0.098	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.916	0.946	16.275	16.219	16.219	0.000	0.000	0.000	0.000
69	A	89	PHE	0	-0.006	0.001	17.298	0.800	0.800	0.000	0.000	0.000	0.000
70	A	90	TYR	0	0.017	0.006	12.489	-0.547	-0.547	0.000	0.000	0.000	0.000
71	A	91	ALA	0	-0.019	0.006	14.254	1.281	1.281	0.000	0.000	0.000	0.000
72	A	92	GLN	0	0.018	0.000	13.367	-2.083	-2.083	0.000	0.000	0.000	0.000
73	A	93	GLY	0	0.054	0.029	13.761	0.913	0.913	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.043	-0.034	15.109	0.764	0.764	0.000	0.000	0.000	0.000
75	A	95	GLY	0	0.011	0.026	13.594	0.582	0.582	0.000	0.000	0.000	0.000
76	A	96	ASP	-1	-0.886	-0.956	11.090	-27.531	-27.531	0.000	0.000	0.000	0.000
77	A	97	THR	0	-0.129	-0.066	14.405	1.063	1.063	0.000	0.000	0.000	0.000
78	A	98	ARG	1	0.902	0.941	17.556	13.941	13.941	0.000	0.000	0.000	0.000
79	A	99	SER	0	-0.006	-0.018	20.585	0.587	0.587	0.000	0.000	0.000	0.000
80	A	100	ALA	0	0.008	0.024	19.602	0.494	0.494	0.000	0.000	0.000	0.000
81	A	101	ALA	0	0.073	0.035	21.572	0.341	0.341	0.000	0.000	0.000	0.000
82	A	102	ARG	1	0.832	0.902	16.318	18.128	18.128	0.000	0.000	0.000	0.000
83	A	103	PHE	0	0.007	0.009	21.094	0.278	0.278	0.000	0.000	0.000	0.000
84	A	104	TYR	0	0.015	0.005	22.438	0.629	0.629	0.000	0.000	0.000	0.000
85	A	105	ARG	1	0.789	0.871	21.678	14.140	14.140	0.000	0.000	0.000	0.000
86	A	106	GLN	0	0.006	0.003	20.347	0.058	0.058	0.000	0.000	0.000	0.000
87	A	107	ALA	0	-0.011	-0.023	24.274	0.369	0.369	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.972	0.981	27.030	10.594	10.594	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.012	0.002	26.555	0.349	0.349	0.000	0.000	0.000	0.000
90	A	110	TRP	0	-0.058	-0.022	26.454	0.256	0.256	0.000	0.000	0.000	0.000
91	A	111	ALA	0	-0.019	-0.014	28.506	0.260	0.260	0.000	0.000	0.000	0.000
92	A	112	ASP	-1	-0.821	-0.896	31.908	-8.729	-8.729	0.000	0.000	0.000	0.000
93	A	113	PRO	0	-0.004	-0.023	32.656	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	114	ALA	0	-0.030	-0.005	34.132	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	115	LEU	0	0.004	-0.005	30.103	-0.210	-0.210	0.000	0.000	0.000	0.000
96	A	116	HIS	0	-0.004	0.025	28.877	-0.420	-0.420	0.000	0.000	0.000	0.000
97	A	117	LEU	0	-0.020	-0.011	29.261	-0.283	-0.283	0.000	0.000	0.000	0.000
98	A	118	GLU	-1	-0.841	-0.909	29.123	-10.776	-10.776	0.000	0.000	0.000	0.000
99	A	119	VAL	0	0.038	0.020	24.022	-0.317	-0.317	0.000	0.000	0.000	0.000
100	A	120	VAL	0	-0.038	-0.022	25.546	-0.475	-0.475	0.000	0.000	0.000	0.000
101	A	121	MET	0	-0.013	-0.015	27.166	-0.152	-0.152	0.000	0.000	0.000	0.000
102	A	122	ARG	1	0.831	0.912	24.323	11.770	11.770	0.000	0.000	0.000	0.000
103	A	123	LEU	0	0.034	0.011	20.581	-0.411	-0.411	0.000	0.000	0.000	0.000
104	A	124	TYR	0	-0.054	-0.037	23.387	-0.262	-0.262	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.843	0.903	25.588	10.006	10.006	0.000	0.000	0.000	0.000
106	A	126	MET	0	0.024	0.012	19.074	0.223	0.223	0.000	0.000	0.000	0.000
107	A	127	ARG	1	0.753	0.884	21.477	12.893	12.893	0.000	0.000	0.000	0.000
108	A	128	PHE	0	-0.075	-0.039	22.693	0.137	0.137	0.000	0.000	0.000	0.000
109	A	129	SER	0	0.006	-0.003	22.647	-0.265	-0.265	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.970	-0.966	23.770	-10.009	-10.009	0.000	0.000	0.000	0.000
111	A	131	PRO	0	-0.002	0.001	26.819	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	132	LEU	0	0.020	0.004	28.205	0.419	0.419	0.000	0.000	0.000	0.000
113	A	133	PRO	0	0.021	0.012	31.021	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	134	GLU	-1	-0.841	-0.920	31.948	-9.985	-9.985	0.000	0.000	0.000	0.000
115	A	135	GLY	0	-0.017	0.001	34.642	0.065	0.065	0.000	0.000	0.000	0.000
116	A	136	LEU	0	-0.044	-0.027	32.582	0.114	0.114	0.000	0.000	0.000	0.000
117	A	137	THR	0	-0.017	-0.009	36.039	-0.096	-0.096	0.000	0.000	0.000	0.000
118	A	138	LEU	0	0.107	0.041	34.601	-0.247	-0.247	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.970	-0.984	34.418	-8.209	-8.209	0.000	0.000	0.000	0.000
120	A	140	GLN	0	0.017	0.010	35.435	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	141	VAL	0	0.031	0.019	29.764	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	142	ARG	1	0.957	0.975	30.700	9.128	9.128	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.004	0.012	31.743	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	144	LEU	0	-0.010	-0.019	31.511	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.864	-0.916	25.826	-11.916	-11.916	0.000	0.000	0.000	0.000
126	A	146	GLY	0	0.089	0.040	27.917	-0.279	-0.279	0.000	0.000	0.000	0.000
127	A	147	VAL	0	-0.048	-0.027	29.973	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	148	ARG	1	0.925	0.975	21.818	12.944	12.944	0.000	0.000	0.000	0.000
129	A	149	VAL	0	-0.011	-0.001	24.384	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	150	ARG	1	0.933	0.959	26.536	9.168	9.168	0.000	0.000	0.000	0.000
131	A	151	ASN	0	0.019	0.001	29.531	0.151	0.151	0.000	0.000	0.000	0.000
132	A	152	ALA	0	0.000	0.013	23.903	0.018	0.018	0.000	0.000	0.000	0.000
133	A	153	TYR	0	0.023	-0.002	22.744	-0.109	-0.109	0.000	0.000	0.000	0.000
134	A	154	ALA	0	-0.003	-0.001	26.664	0.095	0.095	0.000	0.000	0.000	0.000
135	A	155	ARG	1	0.898	0.960	23.103	12.578	12.578	0.000	0.000	0.000	0.000
136	A	156	TRP	0	0.053	0.007	20.889	0.056	0.056	0.000	0.000	0.000	0.000
137	A	157	SER	0	-0.059	-0.036	25.735	0.087	0.087	0.000	0.000	0.000	0.000
138	A	158	ARG	1	0.928	0.962	28.512	9.743	9.743	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.993	-0.985	25.179	-11.037	-11.037	0.000	0.000	0.000	0.000
140	A	160	THR	0	-0.036	-0.042	24.237	0.063	0.063	0.000	0.000	0.000	0.000
141	A	161	GLY	0	0.026	0.028	27.495	0.121	0.121	0.000	0.000	0.000	0.000
142	A	162	VAL	0	0.007	0.020	26.296	0.248	0.248	0.000	0.000	0.000	0.000
143	A	163	PRO	0	0.014	0.033	29.345	-0.117	-0.117	0.000	0.000	0.000	0.000
144	A	164	TRP	0	0.025	-0.005	24.931	-0.198	-0.198	0.000	0.000	0.000	0.000
145	A	165	TYR	0	0.003	-0.010	30.046	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	166	GLY	0	0.018	0.021	30.666	0.163	0.163	0.000	0.000	0.000	0.000
147	A	167	ARG	1	0.846	0.913	22.357	12.735	12.735	0.000	0.000	0.000	0.000
148	A	168	SER	0	-0.019	-0.028	27.802	0.374	0.374	0.000	0.000	0.000	0.000
149	A	169	TYR	0	-0.059	-0.029	28.238	0.032	0.032	0.000	0.000	0.000	0.000
150	A	170	ASP	-1	-0.791	-0.887	30.162	-8.828	-8.828	0.000	0.000	0.000	0.000
151	A	171	ARG	1	0.902	0.952	33.557	7.832	7.832	0.000	0.000	0.000	0.000
152	A	172	GLY	0	0.013	0.005	36.871	0.198	0.198	0.000	0.000	0.000	0.000
153	A	173	ASN	0	-0.050	-0.028	35.921	0.270	0.270	0.000	0.000	0.000	0.000
154	A	174	TRP	0	-0.019	-0.005	32.656	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	175	ARG	1	0.850	0.924	30.397	10.006	10.006	0.000	0.000	0.000	0.000
156	A	176	ALA	0	0.044	0.019	32.500	-0.260	-0.260	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.004	-0.001	27.029	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	178	ASP	-1	-0.733	-0.840	28.087	-10.937	-10.937	0.000	0.000	0.000	0.000
159	A	179	PRO	0	0.033	0.011	25.370	-0.450	-0.450	0.000	0.000	0.000	0.000
160	A	180	VAL	0	0.059	0.035	23.653	-0.680	-0.680	0.000	0.000	0.000	0.000
161	A	181	ASN	0	-0.010	-0.016	22.978	-0.904	-0.904	0.000	0.000	0.000	0.000
162	A	182	ARG	1	0.883	0.949	23.039	11.504	11.504	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.040	0.026	19.497	-0.763	-0.763	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.009	-0.014	18.287	-0.928	-0.928	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.009	-0.016	18.657	-0.617	-0.617	0.000	0.000	0.000	0.000
166	A	186	ALA	0	0.014	0.019	17.206	-0.603	-0.603	0.000	0.000	0.000	0.000
167	A	187	GLY	0	0.029	-0.001	13.993	-1.215	-1.215	0.000	0.000	0.000	0.000
168	A	188	ALA	0	0.008	-0.005	13.532	-1.416	-1.416	0.000	0.000	0.000	0.000
169	A	189	SER	0	-0.009	0.004	14.880	-0.448	-0.448	0.000	0.000	0.000	0.000
170	A	190	TYR	0	0.003	0.012	9.803	-0.076	-0.076	0.000	0.000	0.000	0.000
171	A	191	LEU	0	0.016	0.009	10.165	-2.071	-2.071	0.000	0.000	0.000	0.000
172	A	192	TYR	0	-0.002	-0.007	11.493	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.019	0.012	10.183	0.300	0.300	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.002	-0.006	5.478	-1.679	-1.679	0.000	0.000	0.000	0.000
175	A	195	ALA	0	0.014	0.010	8.230	-0.262	-0.262	0.000	0.000	0.000	0.000
176	A	196	HIS	0	-0.040	-0.037	11.594	-0.466	-0.466	0.000	0.000	0.000	0.000
177	A	197	ALA	0	0.012	0.005	7.047	0.813	0.813	0.000	0.000	0.000	0.000
178	A	198	ALA	0	0.033	0.029	9.090	0.317	0.317	0.000	0.000	0.000	0.000
179	A	199	ILE	0	-0.030	-0.001	9.958	1.592	1.592	0.000	0.000	0.000	0.000
180	A	200	VAL	0	-0.018	-0.015	11.447	0.964	0.964	0.000	0.000	0.000	0.000
181	A	201	SER	0	-0.024	-0.017	9.395	1.045	1.045	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.020	0.013	11.216	1.130	1.130	0.000	0.000	0.000	0.000
183	A	203	GLY	0	0.027	0.022	13.921	1.485	1.485	0.000	0.000	0.000	0.000
184	A	204	PHE	0	-0.011	-0.005	15.782	1.362	1.362	0.000	0.000	0.000	0.000
185	A	205	SER	0	0.014	-0.002	17.280	-0.592	-0.592	0.000	0.000	0.000	0.000
186	A	206	PRO	0	-0.003	-0.007	16.506	0.184	0.184	0.000	0.000	0.000	0.000
187	A	207	ALA	0	-0.009	-0.014	18.473	0.392	0.392	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.020	0.013	22.206	0.532	0.532	0.000	0.000	0.000	0.000
189	A	209	GLY	0	-0.035	-0.016	22.639	-0.462	-0.462	0.000	0.000	0.000	0.000
190	A	210	PHE	0	-0.010	-0.014	23.028	0.471	0.471	0.000	0.000	0.000	0.000
191	A	211	ILE	0	-0.025	-0.011	24.010	0.523	0.523	0.000	0.000	0.000	0.000
192	A	212	HIS	1	0.746	0.845	22.021	14.059	14.059	0.000	0.000	0.000	0.000
193	A	213	THR	0	0.046	0.019	25.054	-0.071	-0.071	0.000	0.000	0.000	0.000
194	A	214	GLY	0	0.033	0.020	26.923	0.092	0.092	0.000	0.000	0.000	0.000
195	A	215	LYS	1	0.907	0.944	23.534	11.252	11.252	0.000	0.000	0.000	0.000
196	A	216	LEU	0	0.076	0.041	22.072	-0.227	-0.227	0.000	0.000	0.000	0.000
197	A	217	LEU	0	0.023	0.012	16.887	-0.567	-0.567	0.000	0.000	0.000	0.000
198	A	218	SER	0	-0.054	-0.040	19.283	-0.240	-0.240	0.000	0.000	0.000	0.000
199	A	219	PHE	0	0.058	0.024	17.937	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	220	VAL	0	0.012	0.008	14.102	-0.590	-0.590	0.000	0.000	0.000	0.000
201	A	221	TYR	0	-0.056	-0.046	16.214	-0.265	-0.265	0.000	0.000	0.000	0.000
202	A	222	ASP	-1	-0.740	-0.834	18.860	-13.439	-13.439	0.000	0.000	0.000	0.000
203	A	223	ILE	0	0.073	0.051	13.956	0.166	0.166	0.000	0.000	0.000	0.000
204	A	224	ALA	0	0.023	0.001	14.874	-0.306	-0.306	0.000	0.000	0.000	0.000
205	A	225	ASP	-1	-0.856	-0.923	15.807	-14.520	-14.520	0.000	0.000	0.000	0.000
206	A	226	LEU	0	-0.033	-0.004	17.162	0.758	0.758	0.000	0.000	0.000	0.000
207	A	227	TYR	0	-0.027	-0.039	13.652	-0.599	-0.599	0.000	0.000	0.000	0.000
208	A	228	LYS	1	0.804	0.887	15.432	15.654	15.654	0.000	0.000	0.000	0.000
209	A	229	ALA	0	-0.026	-0.024	17.280	0.186	0.186	0.000	0.000	0.000	0.000
210	A	230	ASP	-1	-0.827	-0.896	15.707	-16.475	-16.475	0.000	0.000	0.000	0.000
211	A	231	TYR	0	0.048	0.010	12.089	-0.292	-0.292	0.000	0.000	0.000	0.000
212	A	232	LEU	0	-0.049	-0.002	14.810	0.111	0.111	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.014	-0.005	15.959	0.512	0.512	0.000	0.000	0.000	0.000
214	A	234	PRO	0	0.015	0.012	16.967	0.421	0.421	0.000	0.000	0.000	0.000
215	A	235	ALA	0	0.018	0.017	14.530	0.352	0.352	0.000	0.000	0.000	0.000
216	A	236	ALA	0	-0.003	-0.006	16.560	0.302	0.302	0.000	0.000	0.000	0.000
217	A	237	PHE	0	-0.003	-0.008	19.040	0.462	0.462	0.000	0.000	0.000	0.000
218	A	238	ARG	1	0.967	0.984	18.455	15.166	15.166	0.000	0.000	0.000	0.000
219	A	239	THR	0	-0.067	-0.030	17.656	0.063	0.063	0.000	0.000	0.000	0.000
220	A	240	VAL	0	-0.018	-0.025	20.137	0.248	0.248	0.000	0.000	0.000	0.000
221	A	241	ALA	0	0.026	0.005	23.493	0.377	0.377	0.000	0.000	0.000	0.000
222	A	242	GLU	-1	-0.855	-0.894	21.771	-12.839	-12.839	0.000	0.000	0.000	0.000
223	A	243	SER	0	-0.053	-0.018	22.957	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.866	-0.924	25.051	-10.407	-10.407	0.000	0.000	0.000	0.000
225	A	245	GLU	-1	-0.923	-0.979	26.070	-10.803	-10.803	0.000	0.000	0.000	0.000
226	A	246	ALA	0	-0.044	-0.042	22.165	-0.497	-0.497	0.000	0.000	0.000	0.000
227	A	247	VAL	0	0.006	0.002	20.751	-0.852	-0.852	0.000	0.000	0.000	0.000
228	A	248	GLU	-1	-0.877	-0.926	18.687	-14.621	-14.621	0.000	0.000	0.000	0.000
229	A	249	ARG	1	0.844	0.893	16.220	15.819	15.819	0.000	0.000	0.000	0.000
230	A	250	ARG	1	0.781	0.884	15.263	12.824	12.824	0.000	0.000	0.000	0.000
231	A	251	VAL	0	0.017	0.018	15.216	-0.872	-0.872	0.000	0.000	0.000	0.000
232	A	252	ARG	1	0.884	0.952	10.615	20.585	20.585	0.000	0.000	0.000	0.000
233	A	253	ARG	1	0.963	0.978	10.504	16.382	16.382	0.000	0.000	0.000	0.000
234	A	254	ALA	0	0.029	0.021	11.083	-1.045	-1.045	0.000	0.000	0.000	0.000
235	A	255	LEU	0	-0.007	-0.011	10.140	0.137	0.137	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.887	-0.952	7.332	-27.799	-27.799	0.000	0.000	0.000	0.000
238	A	258	ALA	0	-0.018	-0.006	9.541	-0.329	-0.329	0.000	0.000	0.000	0.000
239	A	259	ILE	0	-0.030	-0.013	4.881	-0.425	-0.425	0.000	0.000	0.000	0.000
241	A	261	GLU	-1	-0.898	-0.929	6.437	-21.661	-21.661	0.000	0.000	0.000	0.000
242	A	262	GLY	0	-0.044	-0.023	10.150	0.395	0.395	0.000	0.000	0.000	0.000
244	A	264	LEU	0	0.009	0.017	7.792	-0.943	-0.943	0.000	0.000	0.000	0.000
246	A	266	GLU	-1	-0.936	-0.950	7.263	-27.772	-27.772	0.000	0.000	0.000	0.000
247	A	267	ARG	1	0.914	0.955	9.117	21.241	21.241	0.000	0.000	0.000	0.000
248	A	268	MET	0	-0.067	-0.027	9.949	0.351	0.351	0.000	0.000	0.000	0.000
249	A	269	ALA	0	0.018	0.010	9.949	1.432	1.432	0.000	0.000	0.000	0.000
250	A	270	GLU	-1	-0.873	-0.924	11.875	-16.038	-16.038	0.000	0.000	0.000	0.000
251	A	271	ASP	-1	-0.770	-0.869	14.863	-17.572	-17.572	0.000	0.000	0.000	0.000
252	A	272	LEU	0	-0.091	-0.063	13.495	1.244	1.244	0.000	0.000	0.000	0.000
253	A	273	LEU	0	-0.022	0.006	15.281	1.082	1.082	0.000	0.000	0.000	0.000
254	A	274	ASN	0	0.012	-0.012	18.154	1.227	1.227	0.000	0.000	0.000	0.000
255	A	275	LEU	0	-0.075	-0.026	19.642	0.853	0.853	0.000	0.000	0.000	0.000
256	A	276	PHE	0	-0.065	-0.033	20.649	0.776	0.776	0.000	0.000	0.000	0.000
257	A	277	ARG	0	0.077	0.053	19.922	0.189	0.189	0.000	0.000	0.000	0.000
258	A	278	GLY	0	-0.002	-0.013	26.031	0.110	0.110	0.000	0.000	0.000	0.000
259	A	279	LEU	0	-0.029	0.008	27.997	0.406	0.406	0.000	0.000	0.000	0.000
260	A	280	GLY	0	0.012	0.002	29.752	-0.123	-0.123	0.000	0.000	0.000	0.000
261	A	281	LEU	0	-0.029	-0.017	26.358	-0.167	-0.167	0.000	0.000	0.000	0.000
262	A	282	PRO	0	0.000	0.018	28.238	0.062	0.062	0.000	0.000	0.000	0.000
263	A	283	GLU	-1	-0.801	-0.907	23.204	-12.978	-12.978	0.000	0.000	0.000	0.000
264	A	284	GLU	-1	-0.949	-0.974	19.603	-16.716	-16.716	0.000	0.000	0.000	0.000
265	A	285	GLU	-1	-0.841	-0.920	21.430	-12.041	-12.041	0.000	0.000	0.000	0.000
266	A	286	ASP	-1	-0.727	-0.853	17.518	-18.097	-18.097	0.000	0.000	0.000	0.000
267	A	287	PRO	0	-0.050	-0.033	17.522	0.683	0.683	0.000	0.000	0.000	0.000
268	A	288	VAL	0	-0.059	-0.038	19.167	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.862	-0.922	22.024	-11.094	-11.094	0.000	0.000	0.000	0.000
270	A	290	GLU	-1	-0.938	-0.968	25.704	-10.684	-10.684	0.000	0.000	0.000	0.000
271	A	291	ASP	-1	-0.914	-0.951	28.905	-10.526	-10.526	0.000	0.000	0.000	0.000
272	A	292	PRO	0	0.043	0.057	24.718	0.195	0.195	0.000	0.000	0.000	0.000
273	A	293	THR	0	-0.112	-0.064	22.366	-0.466	-0.466	0.000	0.000	0.000	0.000
274	A	294	ARG	1	0.766	0.854	25.679	10.623	10.623	0.000	0.000	0.000	0.000
275	A	295	PRO	0	0.011	0.018	28.800	0.158	0.158	0.000	0.000	0.000	0.000
276	A	296	GLY	0	-0.014	0.005	30.696	0.200	0.200	0.000	0.000	0.000	0.000
277	A	297	GLY	0	0.040	0.016	31.840	0.087	0.087	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.076	-0.035	34.458	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	299	TRP	0	-0.015	0.002	35.530	0.199	0.199	0.000	0.000	0.000	0.000
280	A	300	ASP	-1	-0.851	-0.934	37.260	-7.436	-7.436	0.000	0.000	0.000	0.000
281	A	301	LEU	0	-0.096	-0.063	39.535	-0.131	-0.131	0.000	0.000	0.000	0.000
282	A	302	GLU	-1	-1.009	-0.990	36.906	-8.598	-8.598	0.000	0.000	0.000	0.000
283	A	303	GLY	0	-0.003	-0.004	38.870	0.058	0.058	0.000	0.000	0.000	0.000
284	A	304	GLU	-1	-0.993	-0.999	33.532	-9.842	-9.842	0.000	0.000	0.000	0.000
285	A	305	VAL	0	-0.015	0.007	37.931	0.142	0.142	0.000	0.000	0.000	0.000
286	A	306	GLU	-1	-0.883	-0.952	37.953	-8.370	-8.370	0.000	0.000	0.000	0.000
287	A	307	GLY	0	0.047	0.031	35.823	0.150	0.150	0.000	0.000	0.000	0.000
288	A	308	GLY	0	-0.022	-0.017	36.909	0.002	0.002	0.000	0.000	0.000	0.000
289	A	309	VAL	0	-0.023	0.005	38.073	0.113	0.113	0.000	0.000	0.000	0.000
290	A	310	ALA	0	-0.056	-0.035	41.761	0.019	0.019	0.000	0.000	0.000	0.000
291	A	311	TYR	0	-0.003	-0.027	41.106	0.126	0.126	0.000	0.000	0.000	0.000
292	A	312	GLY	0	-0.080	-0.030	47.279	0.104	0.104	0.000	0.000	0.000	0.000
293	A	313	GLY	-1	-0.935	-0.958	50.585	-6.064	-6.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)