FMO DATABASE

FMODB ID: 5RLJZ

Calculation Name: 2I9D-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I9D

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A336

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2666483.225938
FMO2-HF: Nuclear repulsion	2580550.565409
FMO2-HF: Total energy	-85932.660529
FMO2-MP2: Total energy	-86186.286199

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.
-233.411	-227.888	2.401	-3.274	-4.65	-0.031

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 : 0.831 / q_NPA : 0.909

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	GLN	0	0.003	0.019	3.810	5.980	7.687	-0.027	-0.698	-0.982	-0.002
80	A	80	TYR	0	0.006	-0.010	3.588	-6.977	-6.572	0.002	-0.119	-0.288	-0.001
81	A	81	ASP	-1	-0.898	-0.958	2.453	-64.367	-61.146	2.428	-2.446	-3.204	-0.028
82	A	82	THR	0	-0.097	-0.058	4.527	8.086	8.278	-0.001	-0.010	-0.181	0.000
140	A	140	ASP	-1	-0.826	-0.902	5.084	-57.198	-57.200	-0.001	-0.001	0.005	0.000
4	A	4	ILE	0	0.009	-0.006	6.988	0.656	0.656	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.046	-0.008	9.718	1.176	1.176	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.846	-0.909	12.851	-15.369	-15.369	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.057	-0.045	16.185	0.154	0.154	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.867	-0.917	18.613	-12.382	-12.382	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.076	-0.044	18.575	1.054	1.054	0.000	0.000	0.000	0.000
10	A	10	TRP	0	0.035	0.000	16.724	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.918	-0.962	18.605	-15.117	-15.117	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.789	0.874	18.831	15.685	15.685	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.851	0.942	20.943	12.687	12.687	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.825	-0.924	21.775	-11.896	-11.896	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.012	-0.006	22.575	0.282	0.282	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.031	-0.001	17.755	0.141	0.141	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.024	-0.018	21.720	-0.307	-0.307	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.035	-0.001	24.359	0.434	0.434	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.004	-0.016	23.251	0.348	0.348	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.878	0.953	19.938	14.747	14.747	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.050	0.020	23.618	-0.181	-0.181	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.025	-0.001	25.991	0.494	0.494	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.040	-0.021	26.498	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.086	0.033	25.393	-0.682	-0.682	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.017	0.018	21.822	0.384	0.384	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.006	0.005	20.700	-1.196	-1.196	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.057	-0.017	23.457	0.698	0.698	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.001	-0.011	23.867	-0.497	-0.497	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.017	-0.004	24.490	0.498	0.498	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.030	-0.035	26.488	-0.196	-0.196	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.012	0.021	27.918	0.422	0.422	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.882	-0.929	28.831	-9.374	-9.374	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.028	0.018	26.327	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.851	-0.916	29.676	-8.929	-8.929	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.016	-0.018	29.027	-0.312	-0.312	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.032	0.020	30.407	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.014	-0.002	31.952	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.004	0.004	27.560	-0.034	-0.034	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.959	0.987	29.333	9.639	9.639	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.044	-0.022	32.065	0.131	0.131	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.857	0.937	26.969	11.367	11.367	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.009	0.018	28.760	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.939	0.965	30.184	8.429	8.429	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.046	-0.026	33.744	0.194	0.194	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.002	0.005	29.928	0.158	0.158	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.013	0.008	31.255	-0.112	-0.112	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.006	0.007	26.242	-0.244	-0.244	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.036	0.005	25.651	0.339	0.339	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.019	-0.025	25.951	-0.400	-0.400	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.012	0.010	21.462	-0.080	-0.080	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.043	0.022	20.392	-0.440	-0.440	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.027	-0.018	21.330	-0.604	-0.604	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.046	0.011	22.319	-0.417	-0.417	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.038	-0.004	17.873	-0.380	-0.380	0.000	0.000	0.000	0.000
55	A	55	TYR	0	0.008	0.021	16.742	-0.595	-0.595	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.013	-0.006	17.647	-0.733	-0.733	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.015	0.001	17.234	-0.358	-0.358	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	0.013	11.591	-0.524	-0.524	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.848	0.921	13.672	15.543	15.543	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.028	-0.021	15.343	-0.538	-0.538	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.022	-0.011	13.249	0.068	0.068	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.006	-0.013	9.367	-4.483	-4.483	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.786	-0.881	12.062	-17.972	-17.972	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.028	-0.004	14.860	1.237	1.237	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.027	0.022	12.712	-1.060	-1.060	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.810	-0.924	12.775	-19.671	-19.671	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.026	-0.021	14.153	0.028	0.028	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.862	0.940	8.241	30.846	30.846	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.015	0.008	9.435	-3.444	-3.444	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.744	0.854	8.886	29.161	29.161	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.036	-0.013	11.546	0.366	0.366	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.705	-0.828	8.271	-37.421	-37.421	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.023	0.024	10.068	2.393	2.393	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.847	-0.903	12.329	-22.726	-22.726	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.027	-0.014	14.653	1.264	1.264	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.809	0.889	10.247	24.965	24.965	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.025	0.000	12.919	-0.900	-0.900	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.008	-0.005	7.810	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.004	0.007	8.381	1.643	1.643	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.072	-0.013	5.250	-5.918	-5.918	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.742	-0.850	7.887	-34.330	-34.330	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.062	-0.036	9.601	1.222	1.222	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.050	0.031	12.802	0.258	0.258	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.019	-0.048	15.371	1.004	1.004	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.005	0.009	19.123	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.002	0.005	21.279	0.574	0.574	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.829	0.899	24.173	9.923	9.923	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.023	0.015	26.734	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.855	0.930	29.483	10.275	10.275	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.810	-0.909	33.057	-9.457	-9.457	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.063	-0.031	34.570	-0.048	-0.048	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.013	0.007	32.458	0.031	0.031	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.823	0.928	28.239	10.835	10.835	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.017	0.009	23.800	0.127	0.127	0.000	0.000	0.000	0.000
98	A	98	PHE	0	0.012	-0.003	20.852	0.265	0.265	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.019	-0.017	17.865	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.010	0.003	17.481	-0.487	-0.487	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.768	0.849	6.376	37.877	37.877	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.040	-0.019	13.590	1.049	1.049	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.039	0.032	10.414	-1.284	-1.284	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.030	-0.008	9.570	2.845	2.845	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.023	0.006	10.717	-0.462	-0.462	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.008	-0.018	13.304	1.594	1.594	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.812	-0.882	15.014	-14.411	-14.411	0.000	0.000	0.000	0.000
108	A	108	PHE	0	-0.036	-0.012	17.733	-0.557	-0.557	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.887	-0.942	20.120	-12.934	-12.934	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.063	-0.059	16.449	0.099	0.099	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.012	0.012	14.693	0.244	0.244	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.016	-0.001	17.551	0.387	0.387	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.050	-0.040	20.738	0.129	0.129	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.867	-0.940	15.243	-19.369	-19.369	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.001	0.001	18.029	0.230	0.230	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.873	0.938	19.147	12.273	12.273	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.018	-0.010	20.910	0.567	0.567	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.010	0.000	15.882	0.414	0.414	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.046	-0.031	20.262	0.319	0.319	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.908	-0.964	23.145	-11.479	-11.479	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.043	-0.010	22.254	0.454	0.454	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.053	-0.015	21.964	-0.269	-0.269	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.027	-0.003	23.820	0.534	0.534	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.907	-0.963	26.788	-10.040	-10.040	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.901	-0.978	29.149	-9.950	-9.950	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.026	0.018	26.061	-0.316	-0.316	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.880	-0.936	23.597	-13.062	-13.062	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.041	-0.020	23.595	-0.407	-0.407	0.000	0.000	0.000	0.000
129	A	129	TYR	0	0.014	-0.006	20.914	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.002	0.023	19.713	-0.683	-0.683	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.075	0.037	15.729	-0.545	-0.545	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.839	-0.903	15.064	-18.407	-18.407	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.030	-0.031	15.543	-0.962	-0.962	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.970	-0.966	13.684	-20.311	-20.311	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.762	-0.884	9.797	-31.209	-31.209	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.099	-0.055	11.214	-1.615	-1.615	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.074	-0.030	13.746	0.115	0.115	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.951	-0.967	9.109	-30.592	-30.592	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.052	-0.027	9.744	-1.401	-1.401	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.006	-0.019	7.009	4.139	4.139	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.019	0.007	5.522	2.423	2.423	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.017	-0.013	6.492	0.862	0.862	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.026	-0.015	10.053	1.056	1.056	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.028	0.038	13.596	-0.141	-0.141	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.005	-0.006	16.738	0.779	0.779	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.024	0.024	19.727	0.190	0.190	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.017	0.004	23.123	0.137	0.137	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.009	-0.002	26.012	0.231	0.231	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.010	0.007	29.073	0.228	0.228	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.899	-0.958	31.250	-9.008	-9.008	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.046	-0.029	32.640	0.356	0.356	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.054	-0.031	32.822	-0.303	-0.303	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.000	-0.002	27.690	0.315	0.315	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.006	-0.012	32.878	-0.160	-0.160	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.012	-0.016	31.208	-0.233	-0.233	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.005	0.012	27.361	0.216	0.216	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.028	-0.007	27.633	-0.163	-0.163	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.008	0.013	23.885	0.038	0.038	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.005	-0.001	23.317	0.304	0.304	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.068	-0.059	22.760	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.807	-0.880	18.579	-16.214	-16.214	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.858	0.917	16.994	17.899	17.899	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.893	0.949	22.702	11.113	11.113	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.029	0.012	18.779	0.343	0.343	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.023	-0.018	19.719	-0.441	-0.441	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.016	-0.033	17.767	0.099	0.099	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.006	0.016	13.136	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.006	-0.036	11.624	-2.314	-2.314	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.061	-0.024	13.502	1.539	1.539	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.012	0.024	16.148	-0.481	-0.481	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.005	-0.016	17.673	0.587	0.587	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.002	0.001	21.228	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.029	0.022	24.178	0.097	0.097	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.012	0.004	25.900	0.166	0.166	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.883	0.943	29.701	8.485	8.485	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.000	-0.008	31.187	0.051	0.051	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.070	-0.041	32.896	0.278	0.278	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.019	-0.006	36.405	-0.102	-0.102	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.927	0.969	36.853	8.744	8.744	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.926	-0.961	40.063	-7.603	-7.603	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.019	-0.003	42.436	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.850	0.912	36.615	8.494	8.494	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.057	-0.026	33.105	0.074	0.074	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.080	0.037	32.668	-0.195	-0.195	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.018	-0.015	26.280	0.142	0.142	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.023	0.025	29.844	-0.168	-0.168	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.050	0.003	23.129	-0.247	-0.247	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.003	0.024	25.784	0.167	0.167	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.014	0.008	19.134	-0.442	-0.442	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.003	0.011	21.242	0.924	0.924	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.006	0.014	18.440	-0.964	-0.964	0.000	0.000	0.000	0.000
193	A	193	HIS	0	0.102	0.049	17.757	0.831	0.831	0.000	0.000	0.000	0.000
194	A	194	HIS	1	0.877	0.940	19.645	12.579	12.579	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.025	0.009	20.609	0.332	0.332	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.016	-0.006	14.664	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	197	ILE	0	0.025	0.022	16.510	0.019	0.019	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.810	-0.882	20.332	-12.624	-12.624	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.024	-0.008	23.687	-0.222	-0.222	0.000	0.000	0.000	0.000
200	A	200	HIS	0	0.003	0.002	23.274	0.452	0.452	0.000	0.000	0.000	0.000
201	A	201	HIS	0	0.033	0.014	20.003	0.511	0.511	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.035	0.009	21.548	-0.304	-0.304	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.026	0.001	23.271	0.097	0.097	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.001	-0.004	22.006	0.082	0.082	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.009	0.000	16.957	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.003	-0.035	21.418	-0.087	-0.087	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.864	0.933	24.537	11.207	11.207	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.872	0.933	18.661	16.195	16.195	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.013	0.003	20.798	-0.070	-0.070	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.864	-0.930	23.031	-10.348	-10.348	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.870	-0.917	25.128	-11.343	-11.343	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.065	-0.037	19.139	0.178	0.178	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.036	-0.018	24.457	0.167	0.167	0.000	0.000	0.000	0.000
214	A	214	LYS	0	0.100	0.057	27.088	1.438	1.438	0.000	0.000	0.000	0.000

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