FMO DATABASE

FMODB ID: ML14Z

Calculation Name: 4DAP-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DAP

Chain ID: A

ChEMBL ID:

UniProt ID: P0A823

Base Structure: X-ray

Registration Date: 2025-10-05

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	234
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2889465.371315
FMO2-HF: Nuclear repulsion	2796910.681342
FMO2-HF: Total energy	-92554.689973
FMO2-MP2: Total energy	-92823.0567

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:1:MET)

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

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.
-169.624	-167.782	48.31	-23.045	-27.103	-0.202

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.708 / q_NPA : 0.835

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	3	PHE	0	-0.065	-0.042	2.620	-7.742	-2.795	1.322	-2.750	-3.519	-0.027
4	A	4	SER	0	-0.002	0.012	4.220	4.315	4.402	0.000	-0.011	-0.076	0.000
84	A	84	TRP	0	-0.034	-0.033	2.953	-6.568	-3.992	2.299	-1.032	-3.842	-0.014
85	A	85	ALA	0	0.020	0.020	5.512	-2.968	-2.816	-0.001	-0.008	-0.143	0.000
87	A	87	ARG	1	0.929	0.964	2.671	35.569	34.639	7.282	-1.820	-4.531	0.025
88	A	88	LEU	0	0.003	-0.006	2.432	-5.313	-4.484	1.249	-0.460	-1.618	-0.003
89	A	89	THR	0	0.016	-0.002	4.856	-0.738	-0.712	-0.001	-0.007	-0.018	0.000
91	A	91	GLU	-1	-0.866	-0.920	1.817	-138.037	-143.811	23.896	-10.703	-7.419	-0.126
223	A	223	GLY	0	0.016	0.007	4.106	-5.692	-5.531	0.000	-0.060	-0.101	0.000
224	A	224	MET	0	-0.059	-0.010	2.612	13.290	15.878	0.419	-0.909	-2.098	-0.001
225	A	225	ALA	0	0.026	0.014	1.759	-42.670	-45.703	11.843	-5.207	-3.602	-0.056
226	A	226	LEU	0	-0.037	-0.004	3.930	9.799	10.012	0.002	-0.078	-0.136	0.000
5	A	5	PRO	0	0.012	-0.011	7.004	0.791	0.791	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.025	0.004	7.843	-1.611	-1.611	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.058	-0.007	6.181	2.425	2.425	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.005	0.007	9.614	1.876	1.876	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.973	0.986	12.741	14.310	14.310	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.014	-0.015	15.170	0.806	0.806	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.006	0.004	17.664	-0.533	-0.533	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.038	-0.005	18.470	0.316	0.316	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.012	0.023	20.556	0.378	0.378	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.001	-0.020	22.895	0.447	0.447	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.839	0.910	18.481	13.475	13.475	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.062	-0.060	21.414	0.670	0.670	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.936	0.955	22.165	10.086	10.086	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.922	0.989	20.238	11.177	11.177	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.079	0.029	17.855	-0.297	-0.297	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.043	-0.003	17.935	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.046	0.016	17.587	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.794	-0.835	19.281	-11.745	-11.745	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.000	-0.020	17.538	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.032	0.018	20.857	0.255	0.255	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.007	-0.015	19.056	-0.584	-0.584	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.037	-0.038	19.288	0.503	0.503	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.842	-0.901	22.208	-11.357	-11.357	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.013	-0.001	24.821	0.461	0.461	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.855	0.935	24.689	10.734	10.734	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.900	-0.945	24.055	-10.558	-10.558	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.048	-0.024	17.554	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.041	-0.037	19.816	-0.040	-0.040	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.033	-0.015	13.963	-0.358	-0.358	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.026	-0.021	12.665	1.165	1.165	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.031	-0.009	13.756	-1.217	-1.217	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.007	0.005	9.953	0.858	0.858	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.003	-0.010	12.883	0.670	0.670	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.002	-0.011	14.867	0.620	0.620	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.041	0.030	17.796	0.727	0.727	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.030	0.013	19.637	0.126	0.126	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.051	-0.012	15.237	0.186	0.186	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.028	0.006	18.764	0.228	0.228	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.010	0.012	19.867	-0.461	-0.461	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.056	-0.024	15.621	-0.810	-0.810	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.013	-0.011	16.689	-0.683	-0.683	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.003	0.005	19.318	0.727	0.727	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.014	-0.012	21.618	-0.355	-0.355	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.017	0.010	23.282	0.205	0.205	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.794	-0.880	18.283	-14.255	-14.255	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.041	-0.007	15.605	0.272	0.272	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.032	-0.016	14.093	-0.686	-0.686	0.000	0.000	0.000	0.000
52	A	52	TRP	0	0.002	-0.013	10.172	0.220	0.220	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.020	-0.020	10.335	-0.715	-0.715	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.003	-0.022	7.162	0.067	0.067	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.020	-0.020	9.260	1.635	1.635	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.043	-0.014	11.099	-0.981	-0.981	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.868	-0.933	12.636	-16.849	-16.849	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.029	-0.011	15.103	1.482	1.482	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.053	-0.032	15.770	0.243	0.243	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.989	0.983	17.948	11.397	11.397	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.897	0.964	12.193	16.818	16.818	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.945	0.967	19.719	10.280	10.280	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.063	0.028	17.608	0.390	0.390	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.012	0.013	15.523	-0.577	-0.577	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.071	0.046	13.177	-1.642	-1.642	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.044	-0.016	9.634	1.413	1.413	0.000	0.000	0.000	0.000
67	A	67	TRP	0	0.017	-0.006	10.448	-0.458	-0.458	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.763	-0.839	6.279	-26.904	-26.904	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.008	-0.007	6.215	-0.403	-0.403	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.029	-0.028	9.912	1.241	1.241	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.006	0.010	13.509	-1.167	-1.167	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.018	0.003	15.092	1.211	1.211	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.010	-0.031	18.400	0.261	0.261	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.065	-0.019	20.521	0.310	0.310	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.000	0.002	19.077	0.014	0.014	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.020	0.000	16.783	-1.096	-1.096	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.048	0.023	10.820	0.275	0.275	0.000	0.000	0.000	0.000
78	A	78	ILE	0	0.013	0.016	12.191	-0.186	-0.186	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.024	0.000	6.078	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.001	0.002	9.190	1.155	1.155	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.009	-0.020	6.848	2.588	2.588	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.018	-0.009	7.709	-2.110	-2.110	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.001	0.012	8.402	-0.364	-0.364	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.022	0.007	8.067	-1.787	-1.787	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.935	0.975	7.715	25.006	25.006	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.005	-0.001	5.917	1.702	1.702	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.018	0.019	7.606	3.092	3.092	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.048	-0.031	9.014	1.686	1.686	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.035	0.001	5.623	4.469	4.469	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.891	-0.948	9.429	-18.882	-18.882	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.041	-0.030	8.769	1.017	1.017	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.046	-0.016	10.379	1.216	1.216	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.038	0.016	12.975	1.014	1.014	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.824	-0.891	16.127	-17.505	-17.505	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.043	-0.025	14.146	0.972	0.972	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.047	0.036	15.152	-0.560	-0.560	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.022	0.016	16.694	1.010	1.010	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.022	-0.008	18.213	0.879	0.879	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.029	0.011	18.645	-0.661	-0.661	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.041	-0.016	18.445	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.029	0.016	12.420	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.852	0.923	16.282	13.229	13.229	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.008	-0.013	13.427	-0.845	-0.845	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.864	-0.916	14.941	-15.410	-15.410	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.008	0.010	17.558	0.754	0.754	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.808	0.885	21.045	10.217	10.217	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.010	-0.001	23.770	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.069	0.048	26.487	0.304	0.304	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.006	0.009	29.585	0.050	0.050	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.819	-0.895	29.276	-9.991	-9.991	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.844	0.884	26.967	9.986	9.986	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.012	0.011	25.505	-0.431	-0.431	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.811	0.874	18.470	14.068	14.068	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.005	0.020	19.084	0.110	0.110	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.825	-0.885	14.258	-17.625	-17.625	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.023	-0.033	10.574	-1.221	-1.221	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.012	0.013	16.372	0.879	0.879	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.014	-0.004	15.237	-0.530	-0.530	0.000	0.000	0.000	0.000
125	A	125	GLN	0	0.019	-0.007	19.229	0.484	0.484	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.006	-0.019	21.721	-0.587	-0.587	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.902	-0.932	24.240	-11.223	-11.223	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.050	-0.017	27.158	0.266	0.266	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.825	0.901	20.725	14.032	14.032	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.045	0.028	26.713	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.854	-0.904	24.185	-12.446	-12.446	0.000	0.000	0.000	0.000
132	A	132	CYS	0	-0.048	-0.023	19.425	0.158	0.158	0.000	0.000	0.000	0.000
133	A	133	TYR	0	0.014	0.003	20.257	-0.702	-0.702	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.016	-0.006	15.165	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.804	-0.896	17.234	-14.189	-14.189	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.030	-0.022	11.233	-0.415	-0.415	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.803	0.895	14.652	15.902	15.902	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.014	0.004	11.930	-1.522	-1.522	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.024	-0.015	13.626	1.340	1.340	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.013	0.001	12.869	-0.956	-0.956	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.006	0.009	15.507	0.159	0.159	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.018	0.001	18.854	-0.256	-0.256	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.864	-0.922	20.723	-11.043	-11.043	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.047	-0.037	23.886	0.197	0.197	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.817	-0.899	21.457	-13.941	-13.941	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.023	-0.001	21.551	-0.352	-0.352	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.038	0.011	19.637	-0.119	-0.119	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.007	-0.005	20.452	0.506	0.506	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.002	0.015	18.013	-0.556	-0.556	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.027	-0.002	21.294	0.326	0.326	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.789	-0.925	20.655	-13.576	-13.576	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.009	-0.012	22.815	0.430	0.430	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.006	0.008	25.034	-0.294	-0.294	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.028	-0.011	23.133	-0.117	-0.117	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.892	-0.949	25.876	-9.549	-9.549	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.898	0.945	21.736	12.242	12.242	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.035	0.021	23.056	-0.171	-0.171	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.051	-0.060	23.816	0.224	0.224	0.000	0.000	0.000	0.000
159	A	159	LYS	0	-0.029	0.025	26.095	0.478	0.478	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.036	-0.022	21.971	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.088	0.049	23.683	0.031	0.031	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.916	0.950	25.179	9.853	9.853	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.856	-0.925	25.252	-11.100	-11.100	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.015	0.003	21.298	0.124	0.124	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.048	-0.025	25.670	0.300	0.300	0.000	0.000	0.000	0.000
166	A	166	SER	0	-0.063	-0.018	29.095	0.355	0.355	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.028	0.013	25.136	0.154	0.154	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.009	0.013	27.777	0.048	0.048	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.053	-0.023	29.207	0.236	0.236	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.991	-0.996	31.052	-9.458	-9.458	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.026	-0.005	31.650	0.070	0.070	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.059	-0.024	26.436	-0.146	-0.146	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.740	0.820	20.131	14.541	14.541	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.026	0.021	23.344	-0.542	-0.542	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.007	0.000	18.430	0.042	0.042	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.015	-0.004	18.963	-0.253	-0.253	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.005	-0.004	10.702	-0.176	-0.176	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.013	-0.007	14.818	-0.402	-0.402	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.039	0.023	9.878	-0.665	-0.665	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.010	-0.018	11.895	0.742	0.742	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.005	-0.007	8.329	-1.987	-1.987	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.070	0.035	11.517	-1.061	-1.061	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.002	-0.025	13.195	0.636	0.636	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.019	0.011	14.610	0.362	0.362	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.055	-0.002	16.408	0.651	0.651	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.039	-0.016	17.372	-0.971	-0.971	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.882	0.934	19.790	12.764	12.764	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.003	-0.007	19.078	-0.351	-0.351	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.031	0.012	21.202	0.431	0.431	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.001	0.011	23.134	-0.398	-0.398	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.007	-0.001	24.394	0.352	0.352	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.865	0.919	26.173	9.700	9.700	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.037	-0.025	26.649	0.487	0.487	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.035	-0.003	25.344	0.168	0.168	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.778	-0.901	27.174	-10.373	-10.373	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.820	-0.895	28.905	-8.993	-8.993	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.908	0.968	31.414	8.928	8.928	0.000	0.000	0.000	0.000
198	A	198	TYR	0	0.032	-0.008	21.357	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.027	0.018	27.579	-0.194	-0.194	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.031	-0.014	28.595	0.107	0.107	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.014	-0.006	28.722	0.146	0.146	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.035	0.024	23.170	-0.082	-0.082	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.013	0.003	27.035	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.857	-0.921	30.010	-8.950	-8.950	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.004	-0.008	26.696	0.136	0.136	0.000	0.000	0.000	0.000
206	A	206	GLN	0	0.031	0.022	27.114	-0.359	-0.359	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.091	-0.051	28.782	0.307	0.307	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.780	0.867	30.997	9.153	9.153	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.036	0.030	29.607	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.040	-0.013	23.789	-0.278	-0.278	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.816	-0.868	22.075	-13.777	-13.777	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.013	-0.017	21.133	-0.449	-0.449	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.007	0.012	16.742	-0.093	-0.093	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.002	0.000	16.175	-0.193	-0.193	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.030	-0.043	11.701	-0.213	-0.213	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.784	0.889	12.077	19.595	19.595	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.007	-0.003	7.401	-1.916	-1.916	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.884	-0.921	7.456	-28.666	-28.666	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.030	-0.042	6.547	-6.629	-6.629	0.000	0.000	0.000	0.000
220	A	220	SER	0	-0.019	-0.030	7.555	2.317	2.317	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.036	0.014	7.329	-2.536	-2.536	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.836	-0.898	7.901	-29.012	-29.012	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.870	0.925	6.187	37.083	37.083	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.964	0.990	9.757	20.612	20.612	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.065	0.051	13.296	0.168	0.168	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.072	-0.045	15.865	0.366	0.366	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.008	0.009	18.424	0.261	0.261	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.031	0.006	20.782	-0.276	-0.276	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.081	-0.041	23.284	0.557	0.557	0.000	0.000	0.000	0.000
234	A	234	LEU	-1	-0.887	-0.930	25.213	-10.860	-10.860	0.000	0.000	0.000	0.000

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