FMO DATABASE

FMODB ID: 15ZKZ

Calculation Name: 2DFU-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DFU

Chain ID: B

ChEMBL ID:

UniProt ID: Q5SK43

Base Structure: X-ray

Registration Date: 2025-10-03

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3235659.682557
FMO2-HF: Nuclear repulsion	3140005.853938
FMO2-HF: Total energy	-95653.828619
FMO2-MP2: Total energy	-95936.973748

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.
-330.143	-327.723	30.148	-14.183	-18.381	-0.15

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 : 0.774 / q_NPA : 0.881

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	ILE	0	0.025	0.015	2.343	2.803	5.197	2.150	-1.354	-3.189	-0.007
4	A	4	LEU	0	-0.001	-0.008	4.730	2.836	2.928	-0.001	-0.015	-0.076	0.000
13	A	13	VAL	0	0.020	0.021	2.403	-4.182	-4.321	4.016	-0.761	-3.115	-0.003
14	A	14	LEU	0	-0.051	-0.022	4.359	4.660	4.830	-0.001	-0.019	-0.150	0.000
15	A	15	GLU	-1	-0.904	-0.950	5.175	-39.362	-39.078	-0.001	-0.012	-0.271	0.000
26	A	26	GLY	0	0.011	0.005	3.109	-1.974	-1.644	0.227	-0.199	-0.358	0.000
27	A	27	GLY	0	0.010	0.028	3.643	-0.924	-0.566	0.003	-0.034	-0.327	-0.002
160	A	175	GLU	-1	-0.772	-0.863	1.834	-133.425	-138.017	16.956	-7.322	-5.041	-0.084
161	A	176	THR	0	0.045	0.014	1.951	-13.815	-11.583	6.720	-4.003	-4.949	-0.051
162	A	177	ASP	-1	-1.000	-0.988	3.066	-43.935	-42.700	0.080	-0.458	-0.857	-0.003
163	A	178	LEU	0	-0.003	-0.006	4.440	-0.087	-0.031	-0.001	-0.006	-0.048	0.000
5	A	5	ARG	1	0.897	0.951	8.350	19.949	19.949	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.001	-0.018	10.379	0.464	0.464	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.049	0.020	14.218	0.247	0.247	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.909	-0.961	17.653	-14.330	-14.330	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.048	-0.029	15.578	0.226	0.226	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.825	0.924	12.769	15.145	15.145	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.063	0.026	7.723	-1.034	-1.034	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.032	0.009	7.090	1.900	1.900	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.034	-0.025	7.030	3.531	3.531	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.809	-0.903	9.595	-21.029	-21.029	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.073	-0.029	9.867	1.578	1.578	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.022	0.017	8.984	-2.409	-2.409	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.009	0.002	6.874	2.721	2.721	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.759	-0.828	8.000	-18.743	-18.743	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.051	-0.036	5.109	-0.426	-0.426	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.962	-0.980	8.350	-17.123	-17.123	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.031	0.020	9.242	-0.408	-0.408	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.011	-0.019	6.556	-1.147	-1.147	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.003	-0.011	5.936	-1.601	-1.601	0.000	0.000	0.000	0.000
29	A	29	PRO	0	0.024	0.014	7.576	0.328	0.328	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.039	-0.062	9.388	1.216	1.216	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.021	0.002	12.621	1.111	1.111	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.823	0.904	14.063	15.547	15.547	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.950	0.971	12.745	15.297	15.297	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.026	-0.012	13.192	1.589	1.589	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.862	-0.925	13.566	-17.597	-17.597	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.061	0.048	11.664	0.299	0.299	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.023	0.016	14.315	0.218	0.218	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.142	-0.078	16.851	0.724	0.724	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.026	-0.006	13.557	0.403	0.403	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.000	0.000	17.069	0.138	0.138	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.011	0.006	11.778	-0.324	-0.324	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.036	-0.022	14.203	1.305	1.305	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.050	0.027	13.677	-1.384	-1.384	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.017	0.011	9.740	0.826	0.826	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.005	-0.008	10.790	-1.493	-1.493	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.072	-0.046	13.345	0.651	0.651	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.002	0.024	16.195	0.357	0.357	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.090	-0.071	18.455	0.960	0.960	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.773	0.862	21.101	14.621	14.621	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.027	0.018	20.083	-0.815	-0.815	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	0.006	21.249	0.831	0.831	0.000	0.000	0.000	0.000
52	A	52	CYS	0	-0.007	0.009	21.276	-0.929	-0.929	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.010	0.005	22.161	0.783	0.783	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.015	-0.004	24.372	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.787	0.874	26.078	10.309	10.309	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.021	-0.011	21.655	0.725	0.725	0.000	0.000	0.000	0.000
57	A	57	TYR	-1	-0.787	-0.857	19.855	-11.760	-11.760	0.000	0.000	0.000	0.000
58	A	73	PRO	1	0.875	0.913	30.676	10.104	10.104	0.000	0.000	0.000	0.000
59	A	74	LYS	1	0.944	0.967	31.893	9.424	9.424	0.000	0.000	0.000	0.000
60	A	75	GLU	-1	-0.821	-0.874	29.481	-9.967	-9.967	0.000	0.000	0.000	0.000
61	A	76	PRO	0	0.044	0.024	25.218	0.218	0.218	0.000	0.000	0.000	0.000
62	A	77	GLY	0	-0.008	0.011	27.369	0.257	0.257	0.000	0.000	0.000	0.000
63	A	78	LEU	0	-0.009	-0.004	24.709	-0.433	-0.433	0.000	0.000	0.000	0.000
64	A	79	PHE	0	-0.015	-0.019	25.954	0.651	0.651	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.006	-0.007	25.847	-0.473	-0.473	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.777	0.869	23.457	13.344	13.344	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.042	0.018	24.847	-0.255	-0.255	0.000	0.000	0.000	0.000
68	A	83	PRO	0	0.031	-0.004	21.858	-0.218	-0.218	0.000	0.000	0.000	0.000
69	A	84	ASN	0	-0.058	-0.044	23.288	-0.471	-0.471	0.000	0.000	0.000	0.000
70	A	85	ALA	0	0.007	0.012	24.707	0.141	0.141	0.000	0.000	0.000	0.000
71	A	86	LEU	0	-0.042	-0.012	18.736	-0.299	-0.299	0.000	0.000	0.000	0.000
72	A	87	ALA	0	-0.020	-0.012	21.572	0.593	0.593	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.860	0.909	18.929	12.746	12.746	0.000	0.000	0.000	0.000
74	A	89	PRO	0	-0.002	0.013	14.982	0.651	0.651	0.000	0.000	0.000	0.000
75	A	90	GLY	0	0.014	0.001	18.010	0.242	0.242	0.000	0.000	0.000	0.000
76	A	91	ASN	0	-0.022	-0.028	16.274	-1.551	-1.551	0.000	0.000	0.000	0.000
77	A	92	PRO	0	0.014	-0.008	13.442	0.853	0.853	0.000	0.000	0.000	0.000
78	A	93	ARG	1	0.764	0.869	14.207	19.577	19.577	0.000	0.000	0.000	0.000
79	A	94	ASP	-1	-0.840	-0.918	18.953	-12.125	-12.125	0.000	0.000	0.000	0.000
80	A	95	PRO	0	0.005	0.026	19.485	0.102	0.102	0.000	0.000	0.000	0.000
81	A	96	TRP	0	-0.047	-0.049	21.378	0.222	0.222	0.000	0.000	0.000	0.000
82	A	97	GLY	0	-0.005	0.020	24.671	0.493	0.493	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.052	-0.043	20.658	-0.114	-0.114	0.000	0.000	0.000	0.000
84	A	99	ALA	0	0.008	0.013	21.378	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	100	GLU	-1	-0.820	-0.891	22.241	-12.244	-12.244	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.035	-0.020	24.246	-0.161	-0.161	0.000	0.000	0.000	0.000
87	A	102	VAL	0	0.011	0.011	25.968	0.120	0.120	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.011	0.007	28.346	0.258	0.258	0.000	0.000	0.000	0.000
89	A	104	TYR	0	0.032	0.016	32.096	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	105	PRO	0	0.036	0.006	33.334	0.328	0.328	0.000	0.000	0.000	0.000
91	A	106	PHE	0	0.003	0.009	36.134	0.221	0.221	0.000	0.000	0.000	0.000
92	A	107	PHE	0	-0.053	-0.052	34.672	0.204	0.204	0.000	0.000	0.000	0.000
93	A	108	THR	0	-0.065	-0.053	35.297	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.938	-0.982	38.703	-7.577	-7.577	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.852	-0.913	36.757	-8.456	-8.456	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.012	0.018	31.451	-0.216	-0.216	0.000	0.000	0.000	0.000
97	A	112	HIS	0	-0.060	-0.062	30.452	0.197	0.197	0.000	0.000	0.000	0.000
98	A	113	TYR	0	-0.001	-0.018	25.464	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.878	-0.945	24.793	-11.520	-11.520	0.000	0.000	0.000	0.000
100	A	115	GLY	0	0.015	0.019	21.032	-0.422	-0.422	0.000	0.000	0.000	0.000
101	A	116	GLU	-1	-0.838	-0.933	18.707	-15.055	-15.055	0.000	0.000	0.000	0.000
102	A	117	LEU	0	0.025	0.026	11.914	-1.054	-1.054	0.000	0.000	0.000	0.000
103	A	118	ALA	0	-0.016	-0.001	14.093	1.400	1.400	0.000	0.000	0.000	0.000
104	A	119	VAL	0	0.004	-0.001	12.031	-2.362	-2.362	0.000	0.000	0.000	0.000
105	A	120	VAL	0	-0.008	-0.004	10.868	2.080	2.080	0.000	0.000	0.000	0.000
106	A	121	VAL	0	-0.002	-0.003	11.677	-1.746	-1.746	0.000	0.000	0.000	0.000
107	A	122	GLY	0	0.013	0.005	10.873	-0.619	-0.619	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.896	-0.950	11.540	-20.496	-20.496	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.767	0.837	14.605	14.608	14.608	0.000	0.000	0.000	0.000
110	A	125	MET	0	-0.022	0.017	17.647	0.144	0.144	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.914	0.946	20.065	11.656	11.656	0.000	0.000	0.000	0.000
112	A	127	HIS	0	-0.088	-0.056	23.831	0.123	0.123	0.000	0.000	0.000	0.000
113	A	128	VAL	0	0.034	0.044	19.497	0.262	0.262	0.000	0.000	0.000	0.000
114	A	129	PRO	0	0.003	0.030	22.764	0.057	0.057	0.000	0.000	0.000	0.000
115	A	130	PRO	0	0.068	0.012	20.794	-0.730	-0.730	0.000	0.000	0.000	0.000
116	A	131	GLU	-1	-0.904	-0.961	19.137	-14.458	-14.458	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.925	0.954	18.246	13.471	13.471	0.000	0.000	0.000	0.000
118	A	133	ALA	0	-0.029	-0.002	17.280	-0.724	-0.724	0.000	0.000	0.000	0.000
119	A	134	LEU	0	0.001	-0.026	12.711	-0.446	-0.446	0.000	0.000	0.000	0.000
120	A	135	ASP	-1	-0.940	-0.958	12.152	-23.039	-23.039	0.000	0.000	0.000	0.000
121	A	136	HIS	0	-0.018	0.001	12.580	0.262	0.262	0.000	0.000	0.000	0.000
122	A	137	VAL	0	-0.027	0.001	9.422	0.759	0.759	0.000	0.000	0.000	0.000
123	A	138	LEU	0	0.020	0.012	6.144	-1.871	-1.871	0.000	0.000	0.000	0.000
124	A	139	GLY	0	0.010	-0.010	6.747	-7.206	-7.206	0.000	0.000	0.000	0.000
125	A	140	TYR	0	-0.004	0.001	7.234	6.175	6.175	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.006	-0.037	8.384	-2.891	-2.891	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.014	0.015	11.087	1.208	1.208	0.000	0.000	0.000	0.000
128	A	143	ALA	0	0.007	-0.004	14.213	0.244	0.244	0.000	0.000	0.000	0.000
129	A	144	VAL	0	-0.010	-0.010	17.847	0.325	0.325	0.000	0.000	0.000	0.000
130	A	145	ASP	-1	-0.751	-0.856	21.417	-12.470	-12.470	0.000	0.000	0.000	0.000
131	A	146	ILE	0	-0.012	-0.004	23.923	0.423	0.423	0.000	0.000	0.000	0.000
132	A	147	THR	0	0.016	0.018	27.035	0.111	0.111	0.000	0.000	0.000	0.000
133	A	148	ALA	0	-0.011	0.003	30.121	0.203	0.203	0.000	0.000	0.000	0.000
134	A	149	ARG	1	0.954	0.948	33.168	9.532	9.532	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.729	-0.818	35.351	-8.444	-8.444	0.000	0.000	0.000	0.000
136	A	151	VAL	0	-0.042	-0.041	36.216	0.196	0.196	0.000	0.000	0.000	0.000
137	A	152	GLN	0	-0.004	0.009	31.759	0.194	0.194	0.000	0.000	0.000	0.000
138	A	153	LYS	1	0.753	0.877	36.584	8.349	8.349	0.000	0.000	0.000	0.000
139	A	154	LYS	1	0.904	0.962	39.848	7.879	7.879	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.789	-0.866	38.341	-8.142	-8.142	0.000	0.000	0.000	0.000
141	A	156	LEU	0	-0.012	-0.004	39.534	-0.088	-0.088	0.000	0.000	0.000	0.000
142	A	157	GLN	0	0.008	-0.011	35.064	-0.306	-0.306	0.000	0.000	0.000	0.000
143	A	158	TRP	0	0.016	0.007	30.248	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	159	VAL	0	0.040	0.024	32.235	-0.270	-0.270	0.000	0.000	0.000	0.000
145	A	160	ARG	1	0.856	0.897	32.358	8.128	8.128	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.004	0.009	33.466	-0.054	-0.054	0.000	0.000	0.000	0.000
147	A	162	LYS	1	0.810	0.903	26.919	11.752	11.752	0.000	0.000	0.000	0.000
148	A	163	SER	0	0.008	0.017	27.948	-0.678	-0.678	0.000	0.000	0.000	0.000
149	A	164	ALA	0	0.005	0.024	29.402	0.181	0.181	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.816	-0.916	28.683	-10.948	-10.948	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.793	0.898	24.721	12.572	12.572	0.000	0.000	0.000	0.000
152	A	167	PHE	0	-0.011	-0.011	25.990	-0.144	-0.144	0.000	0.000	0.000	0.000
153	A	168	LEU	0	0.024	0.008	20.152	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	169	PRO	0	0.001	0.025	20.802	-0.507	-0.507	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.016	0.003	15.480	-0.202	-0.202	0.000	0.000	0.000	0.000
156	A	171	GLY	0	0.024	0.009	13.260	0.173	0.173	0.000	0.000	0.000	0.000
157	A	172	PRO	0	-0.020	-0.008	11.320	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	173	TRP	0	-0.001	-0.028	7.482	1.487	1.487	0.000	0.000	0.000	0.000
159	A	174	LEU	0	-0.034	0.009	5.702	2.063	2.063	0.000	0.000	0.000	0.000
164	A	179	ASN	0	0.033	0.023	7.545	2.464	2.464	0.000	0.000	0.000	0.000
165	A	180	PRO	0	0.014	0.009	11.306	0.733	0.733	0.000	0.000	0.000	0.000
166	A	181	GLN	0	-0.045	-0.056	13.011	0.771	0.771	0.000	0.000	0.000	0.000
167	A	182	ASP	-1	-0.912	-0.951	14.129	-18.466	-18.466	0.000	0.000	0.000	0.000
168	A	183	THR	0	0.006	0.000	11.670	-0.950	-0.950	0.000	0.000	0.000	0.000
169	A	184	TRP	0	-0.012	0.002	13.985	2.066	2.066	0.000	0.000	0.000	0.000
170	A	185	VAL	0	0.017	0.007	15.291	-1.234	-1.234	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.785	0.867	17.384	17.296	17.296	0.000	0.000	0.000	0.000
172	A	187	THR	0	-0.026	-0.023	19.301	-0.881	-0.881	0.000	0.000	0.000	0.000
173	A	188	TYR	0	0.023	0.005	19.904	0.497	0.497	0.000	0.000	0.000	0.000
174	A	189	VAL	0	0.008	-0.003	24.099	-0.219	-0.219	0.000	0.000	0.000	0.000
175	A	190	ASN	0	-0.038	-0.041	27.058	0.108	0.108	0.000	0.000	0.000	0.000
176	A	191	GLY	0	0.015	0.013	25.946	0.319	0.319	0.000	0.000	0.000	0.000
177	A	192	THR	0	-0.042	-0.007	26.841	0.032	0.032	0.000	0.000	0.000	0.000
178	A	193	LEU	0	0.004	0.005	23.273	-0.226	-0.226	0.000	0.000	0.000	0.000
179	A	194	ARG	1	0.859	0.923	25.431	11.169	11.169	0.000	0.000	0.000	0.000
180	A	195	GLN	0	0.005	0.020	23.201	0.040	0.040	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.823	-0.906	21.712	-14.132	-14.132	0.000	0.000	0.000	0.000
182	A	197	GLY	0	0.004	0.011	20.826	0.686	0.686	0.000	0.000	0.000	0.000
183	A	198	HIS	0	0.024	0.045	17.015	0.067	0.067	0.000	0.000	0.000	0.000
184	A	199	THR	0	0.012	-0.025	15.235	0.865	0.865	0.000	0.000	0.000	0.000
185	A	200	SER	0	-0.025	-0.022	18.250	0.397	0.397	0.000	0.000	0.000	0.000
186	A	201	GLN	0	-0.098	-0.057	20.239	1.136	1.136	0.000	0.000	0.000	0.000
187	A	202	MET	0	-0.009	0.045	17.328	0.198	0.198	0.000	0.000	0.000	0.000
188	A	203	ILE	0	-0.087	-0.039	22.640	0.346	0.346	0.000	0.000	0.000	0.000
189	A	204	PHE	0	-0.033	-0.021	23.699	0.454	0.454	0.000	0.000	0.000	0.000
190	A	205	SER	0	0.029	-0.017	18.834	-0.725	-0.725	0.000	0.000	0.000	0.000
191	A	206	VAL	0	0.039	-0.003	14.243	0.379	0.379	0.000	0.000	0.000	0.000
192	A	207	ALA	0	-0.008	0.007	17.460	0.103	0.103	0.000	0.000	0.000	0.000
193	A	208	GLU	-1	-0.824	-0.892	18.398	-13.176	-13.176	0.000	0.000	0.000	0.000
194	A	209	ILE	0	-0.039	-0.012	19.843	0.621	0.621	0.000	0.000	0.000	0.000
195	A	210	LEU	0	0.015	-0.002	15.136	0.579	0.579	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.045	-0.023	19.834	0.659	0.659	0.000	0.000	0.000	0.000
197	A	212	TYR	0	0.009	-0.017	22.383	0.444	0.444	0.000	0.000	0.000	0.000
198	A	213	ILE	0	0.021	0.019	21.210	0.555	0.555	0.000	0.000	0.000	0.000
199	A	214	SER	0	-0.013	0.002	22.240	0.521	0.521	0.000	0.000	0.000	0.000
200	A	215	THR	0	-0.075	-0.051	24.275	0.528	0.528	0.000	0.000	0.000	0.000
201	A	216	PHE	0	-0.029	-0.019	27.808	0.442	0.442	0.000	0.000	0.000	0.000
202	A	217	MET	0	-0.039	-0.008	24.705	0.121	0.121	0.000	0.000	0.000	0.000
203	A	218	THR	0	-0.008	-0.004	22.558	-0.361	-0.361	0.000	0.000	0.000	0.000
204	A	219	LEU	0	-0.011	0.001	18.851	0.184	0.184	0.000	0.000	0.000	0.000
205	A	220	GLU	-1	-0.796	-0.886	18.988	-13.971	-13.971	0.000	0.000	0.000	0.000
206	A	221	PRO	0	0.010	-0.002	14.093	-0.562	-0.562	0.000	0.000	0.000	0.000
207	A	222	LEU	0	-0.018	-0.010	10.522	0.601	0.601	0.000	0.000	0.000	0.000
208	A	223	ASP	-1	-0.683	-0.792	14.088	-14.729	-14.729	0.000	0.000	0.000	0.000
209	A	224	VAL	0	-0.018	-0.009	15.380	-1.352	-1.352	0.000	0.000	0.000	0.000
210	A	225	VAL	0	-0.027	-0.018	16.361	1.350	1.350	0.000	0.000	0.000	0.000
211	A	226	LEU	0	0.018	0.007	16.870	-1.240	-1.240	0.000	0.000	0.000	0.000
212	A	227	THR	0	-0.034	-0.036	16.452	0.650	0.650	0.000	0.000	0.000	0.000
213	A	228	GLY	0	0.050	0.040	19.654	0.547	0.547	0.000	0.000	0.000	0.000
214	A	229	THR	0	-0.048	-0.035	21.152	-0.456	-0.456	0.000	0.000	0.000	0.000
215	A	230	PRO	0	0.019	0.018	21.235	0.539	0.539	0.000	0.000	0.000	0.000
216	A	231	GLU	-1	-0.925	-0.977	24.121	-10.105	-10.105	0.000	0.000	0.000	0.000
217	A	232	GLY	0	0.039	0.011	26.320	-0.349	-0.349	0.000	0.000	0.000	0.000
218	A	233	VAL	0	-0.028	0.004	26.949	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	234	GLY	0	-0.027	-0.014	28.816	0.435	0.435	0.000	0.000	0.000	0.000
220	A	235	ALA	0	-0.026	-0.009	30.727	-0.227	-0.227	0.000	0.000	0.000	0.000
221	A	236	LEU	0	0.023	0.022	28.416	-0.160	-0.160	0.000	0.000	0.000	0.000
222	A	237	ARG	1	0.841	0.905	32.585	9.119	9.119	0.000	0.000	0.000	0.000
223	A	238	PRO	0	0.007	-0.003	32.990	-0.284	-0.284	0.000	0.000	0.000	0.000
224	A	239	GLY	0	-0.024	0.002	32.538	0.236	0.236	0.000	0.000	0.000	0.000
225	A	240	ASP	-1	-0.837	-0.892	29.561	-10.317	-10.317	0.000	0.000	0.000	0.000
226	A	241	ARG	1	0.915	0.959	26.101	11.052	11.052	0.000	0.000	0.000	0.000
227	A	242	LEU	0	-0.012	-0.009	23.342	0.190	0.190	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.894	-0.961	19.429	-15.959	-15.959	0.000	0.000	0.000	0.000
229	A	244	VAL	0	-0.014	-0.007	17.183	0.521	0.521	0.000	0.000	0.000	0.000
230	A	245	ALA	0	0.023	0.020	15.242	-1.128	-1.128	0.000	0.000	0.000	0.000
231	A	246	VAL	0	0.014	-0.001	11.714	0.919	0.919	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.820	-0.895	11.385	-21.926	-21.926	0.000	0.000	0.000	0.000
233	A	248	GLY	0	0.041	0.022	7.921	-0.611	-0.611	0.000	0.000	0.000	0.000
234	A	249	VAL	0	-0.009	0.008	6.350	-6.957	-6.957	0.000	0.000	0.000	0.000
235	A	250	GLY	0	-0.012	-0.017	7.846	-3.279	-3.279	0.000	0.000	0.000	0.000
236	A	251	THR	0	0.004	0.000	10.637	0.830	0.830	0.000	0.000	0.000	0.000
237	A	252	LEU	0	-0.057	0.005	14.356	-0.227	-0.227	0.000	0.000	0.000	0.000
238	A	253	PHE	0	0.033	0.016	16.324	0.933	0.933	0.000	0.000	0.000	0.000
239	A	254	THR	0	0.029	0.003	19.702	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	255	LEU	0	0.019	0.005	22.687	0.275	0.275	0.000	0.000	0.000	0.000
241	A	256	ILE	0	-0.012	0.019	26.528	-0.040	-0.040	0.000	0.000	0.000	0.000
242	A	257	GLY	0	0.015	0.007	29.731	0.186	0.186	0.000	0.000	0.000	0.000
243	A	258	PRO	0	0.009	-0.020	32.063	0.110	0.110	0.000	0.000	0.000	0.000
244	A	259	LYS	1	0.803	0.910	35.508	8.099	8.099	0.000	0.000	0.000	0.000
245	A	260	GLU	-1	-0.868	-0.905	35.783	-8.804	-8.804	0.000	0.000	0.000	0.000
246	A	261	GLU	-1	-0.933	-0.985	38.640	-7.208	-7.208	0.000	0.000	0.000	0.000
247	A	262	ARG	1	0.800	0.880	41.374	6.729	6.729	0.000	0.000	0.000	0.000
248	A	263	PRO	0	-0.007	-0.002	40.207	0.009	0.009	0.000	0.000	0.000	0.000
249	A	264	TRP	-1	-0.839	-0.898	41.041	-7.002	-7.002	0.000	0.000	0.000	0.000

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