FMO DATABASE

FMODB ID: G4LY1

Calculation Name: 2ILR-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ILR

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HB96

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3226717.891845
FMO2-HF: Nuclear repulsion	3124391.049378
FMO2-HF: Total energy	-102326.842467
FMO2-MP2: Total energy	-102618.069669

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:275:ALA)

Summations of interaction energy for fragment #1(A:275: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.
-57.065	-53.852	0.012	-1.434	-1.791	-0.004

Interaction energy analysis for fragmet #1(A:275:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.902

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	277	SER	0	-0.086	-0.036	2.875	8.351	11.340	0.013	-1.402	-1.600	-0.004
4	A	278	LEU	0	0.031	0.030	4.576	7.660	7.884	-0.001	-0.032	-0.191	0.000
5	A	279	GLU	-1	-0.885	-0.932	7.207	-28.309	-28.309	0.000	0.000	0.000	0.000
6	A	280	LEU	0	-0.001	0.006	9.675	2.014	2.014	0.000	0.000	0.000	0.000
7	A	281	PRO	0	0.056	0.025	12.082	0.221	0.221	0.000	0.000	0.000	0.000
8	A	282	LYS	1	0.985	0.989	15.740	16.513	16.513	0.000	0.000	0.000	0.000
9	A	283	ALA	0	0.083	0.046	17.120	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	284	ILE	0	-0.004	-0.012	14.489	0.244	0.244	0.000	0.000	0.000	0.000
11	A	285	GLN	0	-0.113	-0.059	12.051	-0.311	-0.311	0.000	0.000	0.000	0.000
12	A	286	ASP	-1	-0.905	-0.957	14.990	-16.340	-16.340	0.000	0.000	0.000	0.000
13	A	287	GLN	0	-0.038	-0.011	18.478	1.294	1.294	0.000	0.000	0.000	0.000
14	A	288	LEU	0	0.030	0.034	12.761	0.353	0.353	0.000	0.000	0.000	0.000
15	A	289	PRO	0	0.024	0.003	17.063	0.288	0.288	0.000	0.000	0.000	0.000
16	A	290	ARG	1	0.899	0.942	19.131	13.086	13.086	0.000	0.000	0.000	0.000
17	A	291	LEU	0	0.029	0.019	17.747	0.464	0.464	0.000	0.000	0.000	0.000
18	A	292	GLN	0	-0.022	-0.019	14.592	0.929	0.929	0.000	0.000	0.000	0.000
19	A	293	GLN	0	-0.044	-0.015	19.695	0.505	0.505	0.000	0.000	0.000	0.000
20	A	294	LEU	0	-0.002	-0.003	23.308	0.499	0.499	0.000	0.000	0.000	0.000
21	A	295	LEU	0	0.027	0.026	19.133	0.449	0.449	0.000	0.000	0.000	0.000
22	A	296	LYS	1	0.854	0.925	23.110	12.007	12.007	0.000	0.000	0.000	0.000
23	A	297	THR	0	-0.064	-0.053	24.819	0.510	0.510	0.000	0.000	0.000	0.000
24	A	298	LEU	0	0.001	0.015	25.057	0.439	0.439	0.000	0.000	0.000	0.000
25	A	299	GLU	-1	-0.789	-0.852	24.575	-12.338	-12.338	0.000	0.000	0.000	0.000
26	A	300	GLU	-1	-0.909	-0.946	27.919	-10.611	-10.611	0.000	0.000	0.000	0.000
27	A	301	GLY	0	0.001	0.001	31.155	0.032	0.032	0.000	0.000	0.000	0.000
28	A	302	LEU	0	-0.028	-0.023	33.754	0.176	0.176	0.000	0.000	0.000	0.000
29	A	303	GLU	-1	-0.835	-0.922	31.938	-9.259	-9.259	0.000	0.000	0.000	0.000
30	A	304	GLY	0	0.015	0.011	31.585	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	305	LEU	0	-0.111	-0.067	32.192	0.089	0.089	0.000	0.000	0.000	0.000
32	A	306	GLU	-1	-0.941	-0.950	34.692	-8.300	-8.300	0.000	0.000	0.000	0.000
33	A	307	ASP	-1	-0.930	-0.975	33.022	-9.231	-9.231	0.000	0.000	0.000	0.000
34	A	308	ALA	0	0.032	0.012	32.262	-0.296	-0.296	0.000	0.000	0.000	0.000
35	A	309	PRO	0	-0.017	-0.003	28.134	-0.196	-0.196	0.000	0.000	0.000	0.000
36	A	310	PRO	0	-0.003	0.021	26.219	0.174	0.174	0.000	0.000	0.000	0.000
37	A	311	VAL	0	0.025	-0.002	27.169	-0.297	-0.297	0.000	0.000	0.000	0.000
38	A	312	GLU	-1	-0.868	-0.962	22.784	-12.426	-12.426	0.000	0.000	0.000	0.000
39	A	313	LEU	0	-0.009	-0.006	22.027	-0.757	-0.757	0.000	0.000	0.000	0.000
40	A	314	GLN	0	-0.002	-0.014	23.606	-0.219	-0.219	0.000	0.000	0.000	0.000
41	A	315	LEU	0	-0.023	-0.014	21.039	-0.092	-0.092	0.000	0.000	0.000	0.000
42	A	316	LEU	0	-0.011	-0.003	18.654	-0.853	-0.853	0.000	0.000	0.000	0.000
43	A	317	HIS	0	-0.053	-0.036	19.997	-0.885	-0.885	0.000	0.000	0.000	0.000
44	A	318	GLU	-1	-0.959	-0.972	19.047	-14.811	-14.811	0.000	0.000	0.000	0.000
45	A	319	CYS	0	-0.095	-0.029	15.876	-1.195	-1.195	0.000	0.000	0.000	0.000
46	A	320	SER	0	0.015	0.001	14.917	0.526	0.526	0.000	0.000	0.000	0.000
47	A	321	PRO	0	0.052	0.001	15.273	-0.985	-0.985	0.000	0.000	0.000	0.000
48	A	322	SER	0	0.019	0.001	10.916	0.006	0.006	0.000	0.000	0.000	0.000
49	A	323	GLN	0	0.001	0.014	10.548	-1.070	-1.070	0.000	0.000	0.000	0.000
50	A	324	MET	0	0.000	0.015	12.177	-0.559	-0.559	0.000	0.000	0.000	0.000
51	A	325	ASP	-1	-0.921	-0.957	10.465	-26.258	-26.258	0.000	0.000	0.000	0.000
52	A	326	LEU	0	0.001	0.009	5.936	-0.395	-0.395	0.000	0.000	0.000	0.000
53	A	327	LEU	0	0.016	0.009	9.293	-0.375	-0.375	0.000	0.000	0.000	0.000
54	A	328	CYS	0	-0.043	-0.035	12.382	1.168	1.168	0.000	0.000	0.000	0.000
55	A	329	ALA	0	0.020	0.013	9.487	0.845	0.845	0.000	0.000	0.000	0.000
56	A	330	GLN	0	-0.048	-0.035	8.011	-2.539	-2.539	0.000	0.000	0.000	0.000
57	A	331	LEU	0	-0.030	-0.014	11.384	1.247	1.247	0.000	0.000	0.000	0.000
58	A	332	GLN	0	-0.038	-0.012	13.457	2.199	2.199	0.000	0.000	0.000	0.000
59	A	333	LEU	0	0.031	0.020	15.312	1.066	1.066	0.000	0.000	0.000	0.000
60	A	334	PRO	0	-0.049	-0.033	15.487	0.899	0.899	0.000	0.000	0.000	0.000
61	A	335	GLN	0	-0.030	-0.020	17.006	1.322	1.322	0.000	0.000	0.000	0.000
62	A	336	LEU	0	-0.028	0.027	19.957	0.528	0.528	0.000	0.000	0.000	0.000
63	A	337	SER	0	0.023	-0.029	22.618	0.405	0.405	0.000	0.000	0.000	0.000
64	A	338	ASP	-1	-0.813	-0.910	26.191	-11.342	-11.342	0.000	0.000	0.000	0.000
65	A	339	LEU	0	-0.040	-0.017	28.178	0.222	0.222	0.000	0.000	0.000	0.000
66	A	340	GLY	0	0.072	0.041	26.274	0.155	0.155	0.000	0.000	0.000	0.000
67	A	341	LEU	0	-0.031	-0.005	23.573	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	342	LEU	0	0.011	0.005	25.765	0.004	0.004	0.000	0.000	0.000	0.000
69	A	343	ARG	1	0.809	0.915	28.565	10.188	10.188	0.000	0.000	0.000	0.000
70	A	344	LEU	0	0.059	0.037	21.347	0.046	0.046	0.000	0.000	0.000	0.000
71	A	345	CYS	0	-0.070	-0.044	26.011	-0.126	-0.126	0.000	0.000	0.000	0.000
72	A	346	THR	0	-0.018	-0.018	27.243	0.248	0.248	0.000	0.000	0.000	0.000
73	A	347	TRP	0	0.019	-0.005	26.263	-0.249	-0.249	0.000	0.000	0.000	0.000
74	A	348	LEU	0	-0.015	-0.018	22.569	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	349	LEU	0	-0.083	-0.040	26.715	0.035	0.035	0.000	0.000	0.000	0.000
76	A	350	ALA	0	0.018	0.016	30.145	0.196	0.196	0.000	0.000	0.000	0.000
77	A	351	LEU	0	-0.046	-0.005	24.704	0.091	0.091	0.000	0.000	0.000	0.000
78	A	352	SER	0	0.004	0.013	29.322	0.183	0.183	0.000	0.000	0.000	0.000
79	A	353	PRO	0	0.000	0.001	28.417	0.015	0.015	0.000	0.000	0.000	0.000
80	A	354	ASP	-1	-0.816	-0.909	28.476	-10.417	-10.417	0.000	0.000	0.000	0.000
81	A	355	LEU	0	-0.038	-0.014	22.388	-0.333	-0.333	0.000	0.000	0.000	0.000
82	A	356	SER	0	0.056	0.023	22.077	0.205	0.205	0.000	0.000	0.000	0.000
83	A	357	LEU	0	0.068	0.032	23.576	-0.388	-0.388	0.000	0.000	0.000	0.000
84	A	358	SER	0	0.011	0.014	19.789	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	359	ASN	0	0.040	0.007	18.638	-1.235	-1.235	0.000	0.000	0.000	0.000
86	A	360	ALA	0	0.060	0.035	20.031	-0.383	-0.383	0.000	0.000	0.000	0.000
87	A	361	THR	0	-0.050	-0.036	20.337	0.118	0.118	0.000	0.000	0.000	0.000
88	A	362	VAL	0	-0.033	-0.014	15.031	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	363	LEU	0	0.049	0.017	17.758	-0.430	-0.430	0.000	0.000	0.000	0.000
90	A	364	THR	0	-0.026	-0.019	19.643	0.224	0.224	0.000	0.000	0.000	0.000
91	A	365	ARG	1	0.850	0.913	17.384	16.101	16.101	0.000	0.000	0.000	0.000
92	A	366	SER	0	0.023	0.003	15.699	-0.508	-0.508	0.000	0.000	0.000	0.000
93	A	367	LEU	0	-0.012	0.008	17.360	0.018	0.018	0.000	0.000	0.000	0.000
94	A	368	PHE	0	0.037	-0.004	20.919	0.343	0.343	0.000	0.000	0.000	0.000
95	A	369	LEU	0	-0.005	0.018	17.904	0.375	0.375	0.000	0.000	0.000	0.000
96	A	370	GLY	0	0.036	0.016	19.385	0.298	0.298	0.000	0.000	0.000	0.000
97	A	371	ARG	1	0.840	0.929	20.087	13.925	13.925	0.000	0.000	0.000	0.000
98	A	372	ILE	0	0.013	0.000	23.682	0.481	0.481	0.000	0.000	0.000	0.000
99	A	373	LEU	0	-0.006	-0.019	19.785	0.458	0.458	0.000	0.000	0.000	0.000
100	A	374	SER	0	-0.027	-0.010	22.326	0.021	0.021	0.000	0.000	0.000	0.000
101	A	375	LEU	0	-0.080	-0.020	24.687	0.390	0.390	0.000	0.000	0.000	0.000
102	A	376	THR	0	0.024	0.011	28.354	0.115	0.115	0.000	0.000	0.000	0.000
103	A	377	SER	0	-0.053	-0.038	30.944	0.488	0.488	0.000	0.000	0.000	0.000
104	A	378	SER	0	-0.005	-0.024	32.204	-0.279	-0.279	0.000	0.000	0.000	0.000
105	A	379	ALA	0	0.016	0.017	30.834	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	380	SER	0	0.008	-0.011	30.868	0.387	0.387	0.000	0.000	0.000	0.000
107	A	381	ARG	1	1.014	1.001	33.190	8.525	8.525	0.000	0.000	0.000	0.000
108	A	382	LEU	0	-0.032	0.006	31.404	0.109	0.109	0.000	0.000	0.000	0.000
109	A	383	LEU	0	0.066	0.042	26.657	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	384	THR	0	0.000	-0.014	29.892	-0.176	-0.176	0.000	0.000	0.000	0.000
111	A	385	THR	0	-0.030	-0.015	32.524	0.134	0.134	0.000	0.000	0.000	0.000
112	A	386	ALA	0	0.019	0.027	28.021	0.028	0.028	0.000	0.000	0.000	0.000
113	A	387	LEU	0	0.001	0.004	26.909	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	388	THR	0	-0.036	-0.049	29.218	0.060	0.060	0.000	0.000	0.000	0.000
115	A	389	SER	0	-0.026	-0.025	31.958	0.048	0.048	0.000	0.000	0.000	0.000
116	A	390	PHE	0	0.025	0.007	24.440	0.013	0.013	0.000	0.000	0.000	0.000
117	A	391	ALA	0	0.022	0.001	29.482	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	392	ALA	0	-0.009	0.012	30.692	0.147	0.147	0.000	0.000	0.000	0.000
119	A	393	LYS	1	0.847	0.952	30.500	10.333	10.333	0.000	0.000	0.000	0.000
120	A	394	TYR	0	0.030	0.012	27.310	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	395	THR	0	0.014	-0.001	28.674	-0.262	-0.262	0.000	0.000	0.000	0.000
122	A	396	TYR	0	0.078	0.031	28.176	-0.217	-0.217	0.000	0.000	0.000	0.000
123	A	397	PRO	0	0.008	0.012	25.031	-0.242	-0.242	0.000	0.000	0.000	0.000
124	A	398	VAL	0	0.020	0.018	25.231	-0.440	-0.440	0.000	0.000	0.000	0.000
125	A	399	CYS	0	-0.042	-0.020	26.245	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	400	SER	0	-0.016	-0.030	25.672	-0.323	-0.323	0.000	0.000	0.000	0.000
127	A	401	ALA	0	-0.029	-0.011	21.972	-0.495	-0.495	0.000	0.000	0.000	0.000
128	A	402	LEU	0	0.002	0.002	21.760	-0.688	-0.688	0.000	0.000	0.000	0.000
129	A	403	LEU	0	0.002	0.010	24.031	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	404	ASP	-1	-0.794	-0.890	22.363	-12.560	-12.560	0.000	0.000	0.000	0.000
131	A	405	PRO	0	-0.020	-0.010	19.373	0.003	0.003	0.000	0.000	0.000	0.000
132	A	406	VAL	0	0.017	0.009	21.394	0.072	0.072	0.000	0.000	0.000	0.000
133	A	407	LEU	0	0.010	0.015	24.408	0.303	0.303	0.000	0.000	0.000	0.000
134	A	408	GLN	0	-0.063	-0.046	22.201	0.412	0.412	0.000	0.000	0.000	0.000
135	A	409	ALA	0	-0.007	0.019	22.100	-0.087	-0.087	0.000	0.000	0.000	0.000
136	A	410	PRO	0	-0.041	-0.029	22.337	0.622	0.622	0.000	0.000	0.000	0.000
137	A	411	GLY	0	-0.005	-0.015	25.271	-0.187	-0.187	0.000	0.000	0.000	0.000
138	A	412	THR	0	-0.048	-0.021	26.090	0.103	0.103	0.000	0.000	0.000	0.000
139	A	413	GLY	0	0.093	0.039	28.306	0.295	0.295	0.000	0.000	0.000	0.000
140	A	414	PRO	0	-0.002	0.004	31.951	-0.141	-0.141	0.000	0.000	0.000	0.000
141	A	415	ALA	0	0.025	0.028	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	416	GLN	0	0.009	0.008	26.994	0.178	0.178	0.000	0.000	0.000	0.000
143	A	417	THR	0	-0.018	-0.037	29.825	0.084	0.084	0.000	0.000	0.000	0.000
144	A	418	GLU	-1	-0.861	-0.913	32.346	-8.581	-8.581	0.000	0.000	0.000	0.000
145	A	419	LEU	0	-0.002	0.002	29.254	0.122	0.122	0.000	0.000	0.000	0.000
146	A	420	LEU	0	0.020	0.010	27.310	0.050	0.050	0.000	0.000	0.000	0.000
147	A	421	CYS	0	-0.065	-0.038	31.373	0.182	0.182	0.000	0.000	0.000	0.000
148	A	422	CYS	0	-0.046	-0.020	34.415	0.250	0.250	0.000	0.000	0.000	0.000
149	A	423	LEU	0	0.022	0.002	29.017	0.120	0.120	0.000	0.000	0.000	0.000
150	A	424	VAL	0	-0.013	-0.009	32.627	0.114	0.114	0.000	0.000	0.000	0.000
151	A	425	LYS	1	0.886	0.956	34.825	8.200	8.200	0.000	0.000	0.000	0.000
152	A	426	MET	0	-0.046	0.007	34.114	0.107	0.107	0.000	0.000	0.000	0.000
153	A	427	GLU	-1	-0.925	-0.959	37.575	-7.427	-7.427	0.000	0.000	0.000	0.000
154	A	428	SER	0	0.028	-0.007	35.066	0.104	0.104	0.000	0.000	0.000	0.000
155	A	429	LEU	0	-0.070	-0.021	32.973	-0.245	-0.245	0.000	0.000	0.000	0.000
156	A	430	GLU	-1	-0.861	-0.934	36.250	-8.083	-8.083	0.000	0.000	0.000	0.000
157	A	431	PRO	0	0.021	-0.004	37.715	-0.188	-0.188	0.000	0.000	0.000	0.000
158	A	432	ASP	-1	-0.848	-0.918	36.966	-8.276	-8.276	0.000	0.000	0.000	0.000
159	A	433	ALA	0	0.002	-0.005	33.490	-0.254	-0.254	0.000	0.000	0.000	0.000
160	A	434	GLN	0	-0.050	-0.037	33.843	-0.146	-0.146	0.000	0.000	0.000	0.000
161	A	435	VAL	0	0.024	0.012	35.734	-0.120	-0.120	0.000	0.000	0.000	0.000
162	A	436	LEU	0	-0.038	-0.009	31.260	-0.144	-0.144	0.000	0.000	0.000	0.000
163	A	437	MET	0	-0.017	0.000	28.417	-0.329	-0.329	0.000	0.000	0.000	0.000
164	A	438	LEU	0	-0.006	-0.005	31.985	-0.139	-0.139	0.000	0.000	0.000	0.000
165	A	439	GLY	0	-0.026	-0.022	33.222	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	440	GLN	0	-0.044	-0.034	25.429	0.141	0.141	0.000	0.000	0.000	0.000
167	A	441	ILE	0	0.013	-0.011	29.516	-0.131	-0.131	0.000	0.000	0.000	0.000
168	A	442	LEU	0	-0.037	-0.024	31.382	0.053	0.053	0.000	0.000	0.000	0.000
169	A	443	GLU	-1	-0.935	-0.946	28.343	-9.914	-9.914	0.000	0.000	0.000	0.000
170	A	444	LEU	0	-0.012	0.016	25.406	-0.138	-0.138	0.000	0.000	0.000	0.000
171	A	445	PRO	0	-0.006	-0.015	26.572	0.479	0.479	0.000	0.000	0.000	0.000
172	A	446	TRP	0	-0.022	-0.025	29.689	0.162	0.162	0.000	0.000	0.000	0.000
173	A	447	LYS	1	0.929	0.983	26.590	11.352	11.352	0.000	0.000	0.000	0.000
174	A	448	GLU	-1	-0.886	-0.963	33.340	-8.034	-8.034	0.000	0.000	0.000	0.000
175	A	449	GLU	-1	-0.866	-0.949	30.299	-9.484	-9.484	0.000	0.000	0.000	0.000
176	A	450	THR	0	0.005	-0.008	30.904	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	451	PHE	0	-0.024	-0.010	32.801	0.168	0.168	0.000	0.000	0.000	0.000
178	A	452	LEU	0	-0.006	0.008	35.237	0.223	0.223	0.000	0.000	0.000	0.000
179	A	453	VAL	0	0.021	0.005	31.595	0.168	0.168	0.000	0.000	0.000	0.000
180	A	454	LEU	0	0.026	0.017	34.797	0.115	0.115	0.000	0.000	0.000	0.000
181	A	455	GLN	0	-0.084	-0.062	36.405	0.058	0.058	0.000	0.000	0.000	0.000
182	A	456	SER	0	-0.033	-0.030	37.116	0.228	0.228	0.000	0.000	0.000	0.000
183	A	457	LEU	0	0.016	0.019	34.699	0.085	0.085	0.000	0.000	0.000	0.000
184	A	458	LEU	0	0.008	-0.007	38.342	0.153	0.153	0.000	0.000	0.000	0.000
185	A	459	GLU	-1	-0.870	-0.904	41.246	-6.797	-6.797	0.000	0.000	0.000	0.000
186	A	460	ARG	1	0.800	0.883	38.013	8.340	8.340	0.000	0.000	0.000	0.000
187	A	461	GLN	0	-0.060	-0.026	43.232	0.117	0.117	0.000	0.000	0.000	0.000
188	A	462	VAL	0	0.009	0.031	38.414	0.052	0.052	0.000	0.000	0.000	0.000
189	A	463	GLU	-1	-0.884	-0.932	41.898	-7.036	-7.036	0.000	0.000	0.000	0.000
190	A	464	MET	0	-0.051	-0.028	39.281	-0.277	-0.277	0.000	0.000	0.000	0.000
191	A	465	THR	0	0.011	0.004	39.751	0.110	0.110	0.000	0.000	0.000	0.000
192	A	466	PRO	0	0.055	0.021	41.929	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	467	GLU	-1	-0.826	-0.892	39.474	-7.540	-7.540	0.000	0.000	0.000	0.000
194	A	468	LYS	1	0.934	0.966	32.745	9.233	9.233	0.000	0.000	0.000	0.000
195	A	469	PHE	0	0.078	0.013	38.800	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	470	SER	0	-0.041	-0.035	41.671	0.127	0.127	0.000	0.000	0.000	0.000
197	A	471	VAL	0	0.007	0.009	35.134	0.040	0.040	0.000	0.000	0.000	0.000
198	A	472	LEU	0	-0.003	0.008	38.527	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	473	MET	0	-0.023	-0.011	39.638	0.031	0.031	0.000	0.000	0.000	0.000
200	A	474	GLU	-1	-0.839	-0.908	38.723	-7.924	-7.924	0.000	0.000	0.000	0.000
201	A	475	LYS	1	0.824	0.907	31.790	9.573	9.573	0.000	0.000	0.000	0.000
202	A	476	LEU	0	-0.015	0.002	38.643	0.012	0.012	0.000	0.000	0.000	0.000
203	A	477	CYS	0	-0.082	-0.020	41.317	0.190	0.190	0.000	0.000	0.000	0.000
204	A	478	LYS	1	0.892	0.932	42.336	6.619	6.619	0.000	0.000	0.000	0.000
205	A	479	LYS	1	0.857	0.930	36.743	8.195	8.195	0.000	0.000	0.000	0.000
206	A	480	GLY	0	0.059	0.040	37.250	-0.240	-0.240	0.000	0.000	0.000	0.000
207	A	481	LEU	0	-0.078	-0.035	33.212	0.093	0.093	0.000	0.000	0.000	0.000
208	A	482	ALA	0	0.042	0.026	34.772	-0.239	-0.239	0.000	0.000	0.000	0.000
209	A	483	ALA	0	0.036	0.024	37.184	0.191	0.191	0.000	0.000	0.000	0.000
210	A	484	THR	0	-0.001	-0.001	38.866	0.150	0.150	0.000	0.000	0.000	0.000
211	A	485	THR	0	-0.017	-0.021	42.256	0.191	0.191	0.000	0.000	0.000	0.000
212	A	486	SER	0	0.011	0.013	40.165	0.093	0.093	0.000	0.000	0.000	0.000
213	A	487	MET	0	0.009	-0.008	42.252	0.134	0.134	0.000	0.000	0.000	0.000
214	A	488	ALA	0	0.022	0.011	39.150	0.099	0.099	0.000	0.000	0.000	0.000
215	A	489	TYR	0	0.015	0.003	40.325	0.072	0.072	0.000	0.000	0.000	0.000
216	A	490	ALA	0	0.013	0.004	41.696	0.107	0.107	0.000	0.000	0.000	0.000
217	A	491	LYS	1	0.964	0.971	43.376	7.273	7.273	0.000	0.000	0.000	0.000
218	A	492	LEU	0	0.008	0.035	38.737	0.081	0.081	0.000	0.000	0.000	0.000
219	A	493	MET	0	0.002	0.003	42.667	0.056	0.056	0.000	0.000	0.000	0.000
220	A	494	LEU	0	-0.004	-0.005	45.515	0.108	0.108	0.000	0.000	0.000	0.000
221	A	495	THR	0	-0.004	0.012	43.740	0.113	0.113	0.000	0.000	0.000	0.000
222	A	496	VAL	0	0.021	0.012	42.783	0.066	0.066	0.000	0.000	0.000	0.000
223	A	497	MET	0	-0.043	-0.022	45.795	0.079	0.079	0.000	0.000	0.000	0.000
224	A	498	THR	0	-0.052	-0.033	49.195	0.130	0.130	0.000	0.000	0.000	0.000
225	A	499	LYS	1	0.867	0.916	46.553	6.894	6.894	0.000	0.000	0.000	0.000
226	A	500	TYR	0	-0.028	-0.027	42.931	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	501	GLN	0	-0.032	-0.020	48.053	0.110	0.110	0.000	0.000	0.000	0.000
228	A	502	ALA	0	0.002	0.001	51.366	0.066	0.066	0.000	0.000	0.000	0.000
229	A	503	ASN	0	-0.015	0.001	45.625	0.127	0.127	0.000	0.000	0.000	0.000
230	A	504	ILE	0	-0.061	-0.015	48.083	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	505	THR	0	0.041	0.020	49.014	0.142	0.142	0.000	0.000	0.000	0.000
232	A	506	GLU	-1	-0.727	-0.837	51.335	-5.669	-5.669	0.000	0.000	0.000	0.000
233	A	507	THR	0	-0.014	-0.018	49.053	0.006	0.006	0.000	0.000	0.000	0.000
234	A	508	GLN	0	0.037	0.020	45.413	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	509	ARG	1	0.875	0.919	48.863	5.556	5.556	0.000	0.000	0.000	0.000
236	A	510	LEU	0	-0.006	-0.010	51.853	0.013	0.013	0.000	0.000	0.000	0.000
237	A	511	GLY	0	-0.045	-0.025	48.034	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	512	LEU	0	0.066	0.000	46.776	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	513	ALA	0	-0.043	-0.020	49.259	0.024	0.024	0.000	0.000	0.000	0.000
240	A	514	MET	0	-0.011	-0.004	49.782	0.038	0.038	0.000	0.000	0.000	0.000
241	A	515	ALA	0	0.008	0.017	46.444	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	516	LEU	0	-0.025	-0.017	48.258	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	517	GLU	-1	-0.965	-0.970	51.018	-5.730	-5.730	0.000	0.000	0.000	0.000
244	A	518	PRO	0	0.005	0.014	49.469	0.115	0.115	0.000	0.000	0.000	0.000
245	A	519	ASN	0	-0.011	-0.034	52.254	-0.055	-0.055	0.000	0.000	0.000	0.000
246	A	520	THR	0	-0.005	-0.005	48.254	0.043	0.043	0.000	0.000	0.000	0.000
247	A	521	THR	0	0.008	0.023	47.291	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	522	PHE	0	0.036	0.015	46.622	0.158	0.158	0.000	0.000	0.000	0.000
249	A	523	LEU	0	0.010	-0.014	47.929	0.031	0.031	0.000	0.000	0.000	0.000
250	A	524	ARG	1	0.980	1.008	51.333	5.874	5.874	0.000	0.000	0.000	0.000
251	A	525	LYS	1	0.957	0.981	53.541	5.277	5.277	0.000	0.000	0.000	0.000
252	A	526	SER	0	0.032	0.011	52.645	0.102	0.102	0.000	0.000	0.000	0.000
253	A	527	LEU	0	0.048	0.031	48.372	0.026	0.026	0.000	0.000	0.000	0.000
254	A	528	LYS	1	0.880	0.937	52.599	5.813	5.813	0.000	0.000	0.000	0.000
255	A	529	ALA	0	-0.035	-0.013	55.887	0.070	0.070	0.000	0.000	0.000	0.000
256	A	530	ALA	0	0.038	0.012	52.839	0.052	0.052	0.000	0.000	0.000	0.000
257	A	531	LEU	0	-0.021	-0.014	52.696	0.008	0.008	0.000	0.000	0.000	0.000
258	A	532	LYS	1	0.898	0.942	54.898	5.080	5.080	0.000	0.000	0.000	0.000
259	A	533	HIS	0	-0.043	-0.023	55.820	0.132	0.132	0.000	0.000	0.000	0.000
260	A	534	LEU	0	-0.036	-0.009	51.789	-0.023	-0.023	0.000	0.000	0.000	0.000
261	A	535	GLY	-1	-0.959	-0.958	56.206	-5.287	-5.287	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:275:ALA)