FMO DATABASE

FMODB ID: 1Y1JZ

Calculation Name: 6DN4-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6DN4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A384

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3739375.167938
FMO2-HF: Nuclear repulsion	3635942.478077
FMO2-HF: Total energy	-103432.689861
FMO2-MP2: Total energy	-103739.274914

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:29:ALA)

Summations of interaction energy for fragment #1(A:29:ALA)

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.
-105.606	-103.333	12.384	-7.616	-7.041	-0.098

Interaction energy analysis for fragmet #1(A:29:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.767 / q_NPA : 0.874

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	31	LEU	0	-0.023	0.000	3.836	0.949	2.085	0.002	-0.414	-0.724	0.000
116	A	144	GLU	-1	-0.852	-0.911	4.181	-55.183	-54.965	-0.001	-0.050	-0.167	0.000
120	A	148	ARG	1	0.854	0.915	3.142	65.376	66.474	0.299	-0.486	-0.911	-0.005
124	A	152	GLU	-1	-0.850	-0.922	1.750	-128.364	-128.904	12.083	-6.475	-5.068	-0.092
125	A	153	ASP	-1	-0.741	-0.820	3.684	-42.779	-42.418	0.001	-0.191	-0.171	-0.001
4	A	32	ASP	-1	-0.826	-0.920	5.945	-22.443	-22.443	0.000	0.000	0.000	0.000
5	A	33	PRO	0	-0.001	-0.003	8.764	1.157	1.157	0.000	0.000	0.000	0.000
6	A	34	ALA	0	-0.002	0.004	12.151	1.950	1.950	0.000	0.000	0.000	0.000
7	A	35	GLN	0	-0.065	-0.031	9.929	2.226	2.226	0.000	0.000	0.000	0.000
8	A	36	PRO	0	-0.014	-0.003	12.391	-0.937	-0.937	0.000	0.000	0.000	0.000
9	A	37	LEU	0	0.015	0.012	9.418	-1.351	-1.351	0.000	0.000	0.000	0.000
10	A	38	ALA	0	-0.060	-0.029	13.015	1.745	1.745	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.883	-0.937	14.586	-17.860	-17.860	0.000	0.000	0.000	0.000
12	A	40	ALA	0	-0.039	-0.016	15.180	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	41	PRO	0	-0.033	-0.020	16.815	1.005	1.005	0.000	0.000	0.000	0.000
14	A	42	PRO	0	0.055	0.030	19.456	-0.475	-0.475	0.000	0.000	0.000	0.000
15	A	43	TYR	0	0.023	0.002	20.250	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	44	SER	0	0.075	0.035	22.158	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	45	LEU	0	-0.030	-0.003	22.463	0.489	0.489	0.000	0.000	0.000	0.000
18	A	46	PHE	0	0.001	-0.013	17.900	0.139	0.139	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.898	-0.965	23.138	-11.849	-11.849	0.000	0.000	0.000	0.000
20	A	48	ALA	0	-0.015	-0.004	26.191	0.378	0.378	0.000	0.000	0.000	0.000
21	A	49	TRP	0	0.008	-0.006	21.163	0.099	0.099	0.000	0.000	0.000	0.000
22	A	50	ALA	0	-0.002	0.028	24.923	0.104	0.104	0.000	0.000	0.000	0.000
23	A	51	LYS	1	0.892	0.941	26.863	9.443	9.443	0.000	0.000	0.000	0.000
24	A	52	PRO	0	-0.009	-0.010	30.720	-0.099	-0.099	0.000	0.000	0.000	0.000
25	A	53	VAL	0	0.016	0.007	32.004	0.273	0.273	0.000	0.000	0.000	0.000
26	A	54	GLN	0	-0.013	-0.004	34.315	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	55	PRO	0	-0.004	0.010	34.195	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	56	PHE	0	-0.004	-0.009	33.985	0.309	0.309	0.000	0.000	0.000	0.000
29	A	57	ALA	0	0.032	0.023	35.495	-0.274	-0.274	0.000	0.000	0.000	0.000
30	A	58	ILE	0	-0.023	-0.003	31.488	0.169	0.169	0.000	0.000	0.000	0.000
31	A	59	TRP	0	-0.044	-0.045	35.835	0.243	0.243	0.000	0.000	0.000	0.000
32	A	60	PRO	0	0.028	0.004	37.392	-0.102	-0.102	0.000	0.000	0.000	0.000
33	A	61	GLY	0	0.029	0.027	36.553	-0.081	-0.081	0.000	0.000	0.000	0.000
34	A	62	VAL	0	-0.023	-0.007	31.444	-0.343	-0.343	0.000	0.000	0.000	0.000
35	A	63	TRP	0	0.034	0.000	32.509	0.358	0.358	0.000	0.000	0.000	0.000
36	A	64	TYR	0	-0.027	-0.028	28.325	-0.546	-0.546	0.000	0.000	0.000	0.000
37	A	65	VAL	0	0.010	-0.017	28.369	0.345	0.345	0.000	0.000	0.000	0.000
38	A	66	GLY	0	0.007	0.034	27.616	-0.144	-0.144	0.000	0.000	0.000	0.000
39	A	67	THR	0	-0.061	-0.056	27.007	0.275	0.275	0.000	0.000	0.000	0.000
40	A	68	GLU	-1	-0.804	-0.889	29.116	-9.467	-9.467	0.000	0.000	0.000	0.000
41	A	69	ASN	0	-0.052	-0.031	26.444	0.151	0.151	0.000	0.000	0.000	0.000
42	A	70	LEU	0	-0.021	-0.003	21.842	-0.554	-0.554	0.000	0.000	0.000	0.000
43	A	71	SER	0	-0.040	-0.035	24.117	0.553	0.553	0.000	0.000	0.000	0.000
44	A	72	SER	0	-0.042	-0.034	23.709	-0.411	-0.411	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.006	-0.008	25.712	0.594	0.594	0.000	0.000	0.000	0.000
46	A	74	LEU	0	-0.005	0.005	27.036	-0.361	-0.361	0.000	0.000	0.000	0.000
47	A	75	LEU	0	0.004	0.002	27.948	0.357	0.357	0.000	0.000	0.000	0.000
48	A	76	THR	0	-0.017	-0.007	31.091	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	77	THR	0	0.032	0.016	33.499	0.319	0.319	0.000	0.000	0.000	0.000
50	A	78	PRO	0	-0.004	-0.006	35.534	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	79	GLN	0	-0.035	-0.015	34.725	0.041	0.041	0.000	0.000	0.000	0.000
52	A	80	GLY	0	-0.010	0.004	32.752	-0.212	-0.212	0.000	0.000	0.000	0.000
53	A	81	HIS	0	0.029	-0.008	30.729	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	82	ILE	0	-0.008	-0.006	25.314	-0.316	-0.316	0.000	0.000	0.000	0.000
55	A	83	LEU	0	-0.006	0.009	23.893	0.321	0.321	0.000	0.000	0.000	0.000
56	A	84	ILE	0	-0.009	-0.003	21.990	-0.520	-0.520	0.000	0.000	0.000	0.000
57	A	85	ASP	-1	-0.669	-0.783	19.012	-16.158	-16.158	0.000	0.000	0.000	0.000
58	A	86	ALA	0	-0.022	-0.005	20.616	0.818	0.818	0.000	0.000	0.000	0.000
59	A	87	GLY	0	0.035	0.033	21.755	0.336	0.336	0.000	0.000	0.000	0.000
60	A	88	LEU	0	0.035	0.023	19.989	-0.806	-0.806	0.000	0.000	0.000	0.000
61	A	89	ASP	-1	-0.795	-0.878	19.836	-13.771	-13.771	0.000	0.000	0.000	0.000
62	A	90	ALA	0	0.002	-0.008	21.685	0.616	0.616	0.000	0.000	0.000	0.000
63	A	91	SER	0	0.025	0.008	24.243	0.441	0.441	0.000	0.000	0.000	0.000
64	A	92	ALA	0	0.043	0.041	23.621	0.450	0.450	0.000	0.000	0.000	0.000
65	A	93	PRO	0	-0.047	-0.038	25.672	0.409	0.409	0.000	0.000	0.000	0.000
66	A	94	GLN	0	-0.007	0.009	28.937	0.470	0.470	0.000	0.000	0.000	0.000
67	A	95	ILE	0	0.033	0.018	25.134	0.284	0.284	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.934	0.975	29.032	10.456	10.456	0.000	0.000	0.000	0.000
69	A	97	ARG	1	0.926	0.953	30.593	9.842	9.842	0.000	0.000	0.000	0.000
70	A	98	ASN	0	-0.032	-0.014	31.046	0.574	0.574	0.000	0.000	0.000	0.000
71	A	99	ILE	0	-0.001	-0.006	28.581	0.183	0.183	0.000	0.000	0.000	0.000
72	A	100	GLU	-1	-0.902	-0.966	33.203	-9.137	-9.137	0.000	0.000	0.000	0.000
73	A	101	ALA	0	-0.040	-0.016	36.093	0.275	0.275	0.000	0.000	0.000	0.000
74	A	102	LEU	0	-0.072	-0.029	34.461	0.198	0.198	0.000	0.000	0.000	0.000
75	A	103	GLY	0	0.000	0.014	38.187	0.153	0.153	0.000	0.000	0.000	0.000
76	A	104	PHE	0	-0.046	-0.017	34.709	0.043	0.043	0.000	0.000	0.000	0.000
77	A	105	ARG	1	0.882	0.892	34.970	8.468	8.468	0.000	0.000	0.000	0.000
78	A	106	MET	0	0.037	0.018	27.325	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	107	ALA	0	0.025	0.017	30.268	-0.268	-0.268	0.000	0.000	0.000	0.000
80	A	108	ASP	-1	-0.820	-0.857	32.149	-8.858	-8.858	0.000	0.000	0.000	0.000
81	A	109	ILE	0	-0.041	-0.009	26.506	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.851	0.926	27.894	9.964	9.964	0.000	0.000	0.000	0.000
83	A	111	TYR	0	-0.009	-0.015	23.703	-0.352	-0.352	0.000	0.000	0.000	0.000
84	A	112	ILE	0	0.026	0.015	20.319	0.394	0.394	0.000	0.000	0.000	0.000
85	A	113	ALA	0	0.032	0.026	19.658	-0.823	-0.823	0.000	0.000	0.000	0.000
86	A	114	ASN	0	-0.031	-0.040	14.436	-0.968	-0.968	0.000	0.000	0.000	0.000
87	A	115	SER	0	-0.053	-0.025	16.827	-0.593	-0.593	0.000	0.000	0.000	0.000
88	A	116	HIS	1	0.788	0.852	13.040	18.598	18.598	0.000	0.000	0.000	0.000
89	A	117	ALA	0	0.045	0.038	9.832	1.237	1.237	0.000	0.000	0.000	0.000
90	A	118	ARG	1	0.811	0.861	10.326	23.784	23.784	0.000	0.000	0.000	0.000
91	A	119	LEU	0	0.055	0.026	13.201	1.342	1.342	0.000	0.000	0.000	0.000
92	A	120	ASP	-1	-0.788	-0.886	16.208	-17.454	-17.454	0.000	0.000	0.000	0.000
93	A	121	GLN	0	-0.029	-0.014	16.988	1.229	1.229	0.000	0.000	0.000	0.000
94	A	122	ALA	0	0.062	0.011	14.602	0.668	0.668	0.000	0.000	0.000	0.000
95	A	123	GLY	0	-0.004	0.017	16.682	-0.088	-0.088	0.000	0.000	0.000	0.000
96	A	124	GLY	0	-0.005	0.000	17.755	0.162	0.162	0.000	0.000	0.000	0.000
97	A	125	ILE	0	-0.008	-0.006	16.644	0.707	0.707	0.000	0.000	0.000	0.000
98	A	126	ALA	0	0.020	0.020	17.809	0.532	0.532	0.000	0.000	0.000	0.000
99	A	127	ARG	1	0.853	0.888	19.601	13.699	13.699	0.000	0.000	0.000	0.000
100	A	128	LEU	0	0.005	-0.001	22.964	0.597	0.597	0.000	0.000	0.000	0.000
101	A	129	LYS	1	0.850	0.940	18.664	16.595	16.595	0.000	0.000	0.000	0.000
102	A	130	ALA	0	-0.018	-0.003	23.276	0.520	0.520	0.000	0.000	0.000	0.000
103	A	131	TRP	0	-0.066	-0.045	24.967	0.498	0.498	0.000	0.000	0.000	0.000
104	A	132	SER	0	-0.040	-0.043	25.914	0.348	0.348	0.000	0.000	0.000	0.000
105	A	133	GLY	0	0.009	0.013	26.197	0.365	0.365	0.000	0.000	0.000	0.000
106	A	134	ALA	0	-0.049	-0.012	24.585	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	135	ARG	1	0.936	0.963	21.919	12.184	12.184	0.000	0.000	0.000	0.000
108	A	136	VAL	0	0.009	-0.011	16.474	0.195	0.195	0.000	0.000	0.000	0.000
109	A	137	ILE	0	-0.029	-0.005	17.886	-0.282	-0.282	0.000	0.000	0.000	0.000
110	A	138	ALA	0	0.022	-0.004	13.599	0.036	0.036	0.000	0.000	0.000	0.000
111	A	139	SER	0	0.015	0.021	11.886	-0.926	-0.926	0.000	0.000	0.000	0.000
112	A	140	HIS	1	0.852	0.886	7.180	31.577	31.577	0.000	0.000	0.000	0.000
113	A	141	ALA	0	0.042	0.019	6.531	-2.027	-2.027	0.000	0.000	0.000	0.000
114	A	142	ASN	0	0.016	-0.011	6.946	-5.201	-5.201	0.000	0.000	0.000	0.000
115	A	143	ALA	0	-0.001	-0.002	9.698	0.011	0.011	0.000	0.000	0.000	0.000
117	A	145	GLN	0	-0.069	-0.040	6.038	-6.864	-6.864	0.000	0.000	0.000	0.000
118	A	146	MET	0	-0.018	-0.012	6.934	3.053	3.053	0.000	0.000	0.000	0.000
119	A	147	ALA	0	-0.005	0.013	8.688	1.840	1.840	0.000	0.000	0.000	0.000
121	A	149	GLY	0	0.018	0.014	7.697	0.728	0.728	0.000	0.000	0.000	0.000
122	A	150	GLY	0	-0.019	-0.027	9.150	1.975	1.975	0.000	0.000	0.000	0.000
123	A	151	LYS	1	0.863	0.937	7.282	27.636	27.636	0.000	0.000	0.000	0.000
126	A	154	PHE	0	0.002	-0.017	5.938	2.090	2.090	0.000	0.000	0.000	0.000
127	A	155	ALA	0	-0.027	0.006	6.574	2.848	2.848	0.000	0.000	0.000	0.000
128	A	156	LEU	0	0.046	0.001	9.570	1.967	1.967	0.000	0.000	0.000	0.000
129	A	157	GLY	0	0.019	0.012	7.686	1.891	1.891	0.000	0.000	0.000	0.000
130	A	158	ASP	-1	-0.800	-0.906	8.175	-37.380	-37.380	0.000	0.000	0.000	0.000
131	A	159	ALA	0	-0.018	0.003	10.392	1.985	1.985	0.000	0.000	0.000	0.000
132	A	160	LEU	0	-0.043	-0.019	12.709	1.783	1.783	0.000	0.000	0.000	0.000
133	A	161	PRO	0	-0.014	0.008	12.086	-0.883	-0.883	0.000	0.000	0.000	0.000
134	A	162	PHE	0	-0.046	-0.029	11.415	1.805	1.805	0.000	0.000	0.000	0.000
135	A	163	PRO	0	-0.005	-0.010	13.780	-1.126	-1.126	0.000	0.000	0.000	0.000
136	A	164	PRO	0	0.014	0.010	12.205	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	165	VAL	0	-0.041	-0.017	12.989	1.904	1.904	0.000	0.000	0.000	0.000
138	A	166	THR	0	-0.005	0.004	13.091	-1.605	-1.605	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.007	-0.015	13.021	1.377	1.377	0.000	0.000	0.000	0.000
140	A	168	ASP	-1	-0.779	-0.864	15.300	-15.890	-15.890	0.000	0.000	0.000	0.000
141	A	169	MET	0	-0.051	-0.011	17.884	0.955	0.955	0.000	0.000	0.000	0.000
142	A	170	GLU	-1	-0.837	-0.893	11.577	-25.850	-25.850	0.000	0.000	0.000	0.000
143	A	171	ALA	0	-0.041	-0.025	15.185	1.188	1.188	0.000	0.000	0.000	0.000
144	A	172	GLN	0	0.008	-0.009	15.105	-0.945	-0.945	0.000	0.000	0.000	0.000
145	A	173	ASP	-1	-0.739	-0.846	17.369	-14.783	-14.783	0.000	0.000	0.000	0.000
146	A	174	GLY	0	-0.011	0.003	19.204	0.456	0.456	0.000	0.000	0.000	0.000
147	A	175	GLN	0	0.016	0.023	19.579	0.050	0.050	0.000	0.000	0.000	0.000
148	A	176	GLN	0	0.005	-0.017	22.668	0.212	0.212	0.000	0.000	0.000	0.000
149	A	177	TRP	0	-0.023	-0.025	19.599	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	178	HIS	0	0.037	0.028	26.317	0.319	0.319	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.009	-0.011	29.623	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	180	GLY	0	0.012	0.002	31.878	0.099	0.099	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.018	0.010	35.331	0.177	0.177	0.000	0.000	0.000	0.000
154	A	182	VAL	0	-0.022	0.003	30.576	0.046	0.046	0.000	0.000	0.000	0.000
155	A	183	THR	0	-0.020	-0.017	28.835	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	184	LEU	0	-0.021	-0.008	22.801	0.039	0.039	0.000	0.000	0.000	0.000
157	A	185	ALA	0	0.007	-0.014	24.634	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	186	ALA	0	0.005	0.010	19.277	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	187	ILE	0	-0.045	-0.021	20.770	0.482	0.482	0.000	0.000	0.000	0.000
160	A	188	PHE	0	-0.011	-0.014	13.835	-0.579	-0.579	0.000	0.000	0.000	0.000
161	A	189	THR	0	-0.050	-0.019	16.976	1.123	1.123	0.000	0.000	0.000	0.000
162	A	190	PRO	0	0.016	0.029	13.471	-0.206	-0.206	0.000	0.000	0.000	0.000
163	A	191	GLY	0	0.096	0.031	13.494	1.606	1.606	0.000	0.000	0.000	0.000
164	A	192	HIS	0	-0.049	-0.018	13.719	-1.204	-1.204	0.000	0.000	0.000	0.000
165	A	193	LEU	0	0.046	0.026	8.528	-1.064	-1.064	0.000	0.000	0.000	0.000
166	A	194	PRO	0	0.051	0.024	6.846	2.349	2.349	0.000	0.000	0.000	0.000
167	A	195	GLY	0	0.001	0.012	9.749	1.067	1.067	0.000	0.000	0.000	0.000
168	A	196	ALA	0	-0.024	0.017	10.782	1.461	1.461	0.000	0.000	0.000	0.000
169	A	197	THR	0	-0.030	-0.014	14.071	0.632	0.632	0.000	0.000	0.000	0.000
170	A	198	SER	0	-0.011	-0.009	16.817	0.631	0.631	0.000	0.000	0.000	0.000
171	A	199	TRP	0	-0.017	-0.029	17.883	0.271	0.271	0.000	0.000	0.000	0.000
172	A	200	LYS	1	0.902	0.959	22.885	11.059	11.059	0.000	0.000	0.000	0.000
173	A	201	VAL	0	0.018	-0.002	26.358	-0.168	-0.168	0.000	0.000	0.000	0.000
174	A	202	THR	0	-0.054	-0.029	29.042	0.255	0.255	0.000	0.000	0.000	0.000
175	A	203	LEU	0	0.020	0.013	32.503	-0.148	-0.148	0.000	0.000	0.000	0.000
176	A	204	ALA	0	0.054	0.025	35.016	0.133	0.133	0.000	0.000	0.000	0.000
177	A	205	ASP	-1	-0.828	-0.907	38.026	-8.101	-8.101	0.000	0.000	0.000	0.000
178	A	206	GLY	0	0.001	0.005	38.164	0.171	0.171	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.799	0.912	36.838	7.922	7.922	0.000	0.000	0.000	0.000
180	A	208	THR	0	0.001	-0.005	32.980	-0.299	-0.299	0.000	0.000	0.000	0.000
181	A	209	LEU	0	0.002	-0.004	28.432	0.140	0.140	0.000	0.000	0.000	0.000
182	A	210	ILE	0	-0.002	-0.003	25.404	-0.281	-0.281	0.000	0.000	0.000	0.000
183	A	211	TYR	0	-0.038	-0.037	21.375	0.543	0.543	0.000	0.000	0.000	0.000
184	A	212	ALA	0	0.041	0.005	22.915	-0.567	-0.567	0.000	0.000	0.000	0.000
185	A	213	ASP	-1	-0.713	-0.843	16.232	-18.936	-18.936	0.000	0.000	0.000	0.000
186	A	214	SER	0	-0.089	-0.041	17.435	1.256	1.256	0.000	0.000	0.000	0.000
187	A	215	LEU	0	0.011	0.005	18.059	-0.787	-0.787	0.000	0.000	0.000	0.000
188	A	216	ALA	0	-0.021	-0.002	19.539	0.348	0.348	0.000	0.000	0.000	0.000
189	A	217	THR	0	0.007	-0.008	16.375	-0.908	-0.908	0.000	0.000	0.000	0.000
190	A	218	PRO	0	-0.002	0.010	17.133	0.372	0.372	0.000	0.000	0.000	0.000
191	A	219	GLY	0	0.071	0.022	17.297	-0.806	-0.806	0.000	0.000	0.000	0.000
192	A	220	TYR	0	-0.031	-0.029	12.994	-0.571	-0.571	0.000	0.000	0.000	0.000
193	A	221	PRO	0	0.044	0.039	14.111	1.183	1.183	0.000	0.000	0.000	0.000
194	A	222	LEU	0	-0.015	-0.015	14.562	-1.524	-1.524	0.000	0.000	0.000	0.000
195	A	223	ILE	0	-0.021	-0.011	16.015	-0.302	-0.302	0.000	0.000	0.000	0.000
196	A	224	ASN	0	-0.022	-0.013	14.674	-0.320	-0.320	0.000	0.000	0.000	0.000
197	A	225	ASN	0	0.000	0.004	10.338	-2.265	-2.265	0.000	0.000	0.000	0.000
198	A	226	ARG	1	0.954	0.964	9.749	19.879	19.879	0.000	0.000	0.000	0.000
199	A	227	ASN	0	0.004	0.007	5.897	-3.372	-3.372	0.000	0.000	0.000	0.000
200	A	228	TYR	0	-0.111	-0.087	5.760	-4.766	-4.766	0.000	0.000	0.000	0.000
201	A	229	PRO	0	0.029	0.021	8.314	2.538	2.538	0.000	0.000	0.000	0.000
202	A	230	THR	0	-0.022	-0.016	11.081	1.170	1.170	0.000	0.000	0.000	0.000
203	A	231	LEU	0	-0.001	0.022	12.426	1.412	1.412	0.000	0.000	0.000	0.000
204	A	232	VAL	0	0.016	-0.007	13.797	0.958	0.958	0.000	0.000	0.000	0.000
205	A	233	GLU	-1	-0.848	-0.937	16.919	-15.675	-15.675	0.000	0.000	0.000	0.000
206	A	234	ASP	-1	-0.830	-0.865	12.909	-20.991	-20.991	0.000	0.000	0.000	0.000
207	A	235	ILE	0	-0.013	0.007	16.521	0.695	0.695	0.000	0.000	0.000	0.000
208	A	236	ARG	1	0.807	0.864	18.419	14.149	14.149	0.000	0.000	0.000	0.000
209	A	237	ARG	1	0.846	0.909	15.950	17.875	17.875	0.000	0.000	0.000	0.000
210	A	238	SER	0	-0.027	-0.031	17.755	0.611	0.611	0.000	0.000	0.000	0.000
211	A	239	PHE	0	-0.007	-0.016	20.824	0.516	0.516	0.000	0.000	0.000	0.000
212	A	240	ALA	0	0.056	0.030	24.104	0.409	0.409	0.000	0.000	0.000	0.000
213	A	241	ARG	1	0.792	0.866	20.742	14.650	14.650	0.000	0.000	0.000	0.000
214	A	242	LEU	0	-0.010	-0.013	22.635	0.318	0.318	0.000	0.000	0.000	0.000
215	A	243	GLU	-1	-0.782	-0.860	26.082	-10.688	-10.688	0.000	0.000	0.000	0.000
216	A	244	ALA	0	-0.030	0.007	27.910	0.430	0.430	0.000	0.000	0.000	0.000
217	A	245	GLN	0	-0.050	-0.028	27.121	0.104	0.104	0.000	0.000	0.000	0.000
218	A	246	GLN	0	0.009	0.007	30.116	0.196	0.196	0.000	0.000	0.000	0.000
219	A	247	VAL	0	-0.011	-0.010	30.370	-0.102	-0.102	0.000	0.000	0.000	0.000
220	A	248	ASP	-1	-0.833	-0.912	33.551	-8.244	-8.244	0.000	0.000	0.000	0.000
221	A	249	ILE	0	0.004	0.000	32.149	0.113	0.113	0.000	0.000	0.000	0.000
222	A	250	PHE	0	-0.026	-0.012	26.912	-0.260	-0.260	0.000	0.000	0.000	0.000
223	A	251	LEU	0	0.018	0.011	27.892	0.216	0.216	0.000	0.000	0.000	0.000
224	A	252	ALA	0	0.006	0.009	24.206	-0.298	-0.298	0.000	0.000	0.000	0.000
225	A	253	ASN	0	0.057	0.031	20.114	-0.102	-0.102	0.000	0.000	0.000	0.000
226	A	254	LYS	1	0.799	0.920	19.907	15.290	15.290	0.000	0.000	0.000	0.000
227	A	255	GLY	0	0.079	0.030	24.448	0.252	0.252	0.000	0.000	0.000	0.000
228	A	256	GLU	-1	-0.895	-0.972	27.622	-11.044	-11.044	0.000	0.000	0.000	0.000
229	A	257	ARG	1	0.867	0.946	23.155	13.007	13.007	0.000	0.000	0.000	0.000
230	A	258	PHE	0	0.051	0.030	27.337	0.195	0.195	0.000	0.000	0.000	0.000
231	A	259	GLY	0	0.014	0.017	30.740	0.370	0.370	0.000	0.000	0.000	0.000
232	A	260	LEU	0	-0.026	0.004	29.692	0.338	0.338	0.000	0.000	0.000	0.000
233	A	261	MET	0	0.048	0.017	32.859	0.198	0.198	0.000	0.000	0.000	0.000
234	A	262	ASP	-1	-0.838	-0.900	35.341	-7.871	-7.871	0.000	0.000	0.000	0.000
235	A	263	LYS	1	0.863	0.935	34.464	9.371	9.371	0.000	0.000	0.000	0.000
236	A	264	MET	0	-0.009	0.005	35.869	0.115	0.115	0.000	0.000	0.000	0.000
237	A	265	ALA	0	-0.004	0.004	37.875	0.209	0.209	0.000	0.000	0.000	0.000
238	A	266	ARG	1	0.769	0.830	39.641	8.122	8.122	0.000	0.000	0.000	0.000
239	A	267	LYS	1	0.810	0.907	38.997	8.271	8.271	0.000	0.000	0.000	0.000
240	A	268	ALA	0	-0.031	-0.013	41.594	0.138	0.138	0.000	0.000	0.000	0.000
241	A	269	ARG	1	0.904	0.961	43.280	6.692	6.692	0.000	0.000	0.000	0.000
242	A	270	GLY	0	0.044	0.023	45.481	0.190	0.190	0.000	0.000	0.000	0.000
243	A	271	GLU	-1	-0.806	-0.865	42.743	-7.524	-7.524	0.000	0.000	0.000	0.000
244	A	272	ASN	0	-0.033	-0.034	42.812	-0.151	-0.151	0.000	0.000	0.000	0.000
245	A	273	ASN	0	0.029	-0.003	41.473	-0.215	-0.215	0.000	0.000	0.000	0.000
246	A	274	ALA	0	0.034	0.043	39.640	-0.146	-0.146	0.000	0.000	0.000	0.000
247	A	275	PHE	0	0.006	-0.020	33.549	-0.198	-0.198	0.000	0.000	0.000	0.000
248	A	276	ILE	0	-0.059	-0.021	35.591	-0.244	-0.244	0.000	0.000	0.000	0.000
249	A	277	ASP	-1	-0.774	-0.870	34.929	-8.820	-8.820	0.000	0.000	0.000	0.000
250	A	278	LYS	1	0.959	0.985	34.930	7.784	7.784	0.000	0.000	0.000	0.000
251	A	279	ALA	0	0.003	0.015	35.525	-0.096	-0.096	0.000	0.000	0.000	0.000
252	A	280	GLY	0	-0.011	-0.009	33.070	-0.154	-0.154	0.000	0.000	0.000	0.000
253	A	281	LEU	0	0.014	0.015	26.404	-0.249	-0.249	0.000	0.000	0.000	0.000
254	A	282	ALA	0	0.059	0.022	29.104	-0.307	-0.307	0.000	0.000	0.000	0.000
255	A	283	ARG	1	0.795	0.874	30.915	8.995	8.995	0.000	0.000	0.000	0.000
256	A	284	TYR	0	0.019	-0.013	22.152	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	285	VAL	0	-0.004	0.022	25.459	-0.426	-0.426	0.000	0.000	0.000	0.000
258	A	286	ALA	0	0.007	0.009	27.095	-0.221	-0.221	0.000	0.000	0.000	0.000
259	A	287	GLN	0	-0.029	-0.023	29.123	-0.218	-0.218	0.000	0.000	0.000	0.000
260	A	288	SER	0	-0.018	-0.020	23.542	-0.261	-0.261	0.000	0.000	0.000	0.000
261	A	289	ARG	1	0.800	0.864	24.701	11.036	11.036	0.000	0.000	0.000	0.000
262	A	290	ALA	0	-0.016	-0.007	26.069	-0.065	-0.065	0.000	0.000	0.000	0.000
263	A	291	ALA	0	-0.027	-0.013	25.331	0.122	0.122	0.000	0.000	0.000	0.000
264	A	292	PHE	0	0.030	0.010	18.523	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	293	GLU	-1	-0.743	-0.856	23.413	-13.103	-13.103	0.000	0.000	0.000	0.000
266	A	294	LYS	1	0.927	0.980	25.369	10.314	10.314	0.000	0.000	0.000	0.000
267	A	295	GLN	0	0.003	0.010	19.470	0.338	0.338	0.000	0.000	0.000	0.000
268	A	296	LEU	0	-0.017	-0.009	20.036	-0.126	-0.126	0.000	0.000	0.000	0.000
269	A	297	ALA	0	-0.018	-0.013	22.915	0.033	0.033	0.000	0.000	0.000	0.000
270	A	298	ALA	0	0.001	-0.005	25.948	0.184	0.184	0.000	0.000	0.000	0.000
271	A	299	GLN	0	-0.011	-0.014	19.430	-0.424	-0.424	0.000	0.000	0.000	0.000
272	A	300	ARG	1	0.917	0.940	20.931	13.515	13.515	0.000	0.000	0.000	0.000
273	A	301	ALA	0	-0.041	-0.006	24.962	0.232	0.232	0.000	0.000	0.000	0.000
274	A	302	GLN	0	-0.081	-0.033	24.329	0.373	0.373	0.000	0.000	0.000	0.000
275	A	303	PRO	-1	-0.933	-0.945	27.208	-11.193	-11.193	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ALA)