FMO DATABASE

FMODB ID: 7Y4GK

Calculation Name: 1DPB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1DPB

Chain ID: A

ChEMBL ID:

UniProt ID: P10802

Base Structure: X-ray

Registration Date: 2025-09-02

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	243
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2766578.56122
FMO2-HF: Nuclear repulsion	2675301.914811
FMO2-HF: Total energy	-91276.646408
FMO2-MP2: Total energy	-91543.475431

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:395:ILE)

Summations of interaction energy for fragment #1(A:395:ILE)

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.
8.052	12.615	0.925	-1.938	-3.549	-0.011

Interaction energy analysis for fragmet #1(A:395:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.848 / q_NPA : 0.916

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	397	PRO	0	0.008	0.020	3.019	-5.165	-2.561	0.184	-1.293	-1.494	-0.008
4	A	398	ILE	0	0.028	0.008	4.700	2.421	2.555	-0.001	-0.007	-0.126	0.000
32	A	426	HIS	0	0.058	0.022	2.465	1.330	2.100	0.487	-0.343	-0.914	0.000
36	A	430	LEU	0	-0.037	-0.016	2.679	-2.878	-1.823	0.255	-0.295	-1.015	-0.003
5	A	399	PRO	0	-0.009	-0.009	7.496	0.704	0.704	0.000	0.000	0.000	0.000
6	A	400	PRO	0	-0.005	0.007	10.718	0.604	0.604	0.000	0.000	0.000	0.000
7	A	401	VAL	0	0.001	-0.005	13.121	0.710	0.710	0.000	0.000	0.000	0.000
8	A	402	ASP	-1	-0.895	-0.944	16.201	-13.226	-13.226	0.000	0.000	0.000	0.000
9	A	403	PHE	0	0.022	-0.023	14.998	0.254	0.254	0.000	0.000	0.000	0.000
10	A	404	ALA	0	0.072	0.053	20.682	0.428	0.428	0.000	0.000	0.000	0.000
11	A	405	LYS	1	0.869	0.936	21.241	13.760	13.760	0.000	0.000	0.000	0.000
12	A	406	TYR	0	-0.070	-0.036	20.751	0.105	0.105	0.000	0.000	0.000	0.000
13	A	407	GLY	0	-0.017	0.002	25.640	0.319	0.319	0.000	0.000	0.000	0.000
14	A	408	GLU	-1	-0.920	-0.957	26.275	-10.225	-10.225	0.000	0.000	0.000	0.000
15	A	409	ILE	0	-0.067	-0.037	21.407	-0.402	-0.402	0.000	0.000	0.000	0.000
16	A	410	GLU	-1	-0.924	-0.955	23.338	-10.444	-10.444	0.000	0.000	0.000	0.000
17	A	411	GLU	-1	-0.980	-0.984	20.123	-14.231	-14.231	0.000	0.000	0.000	0.000
18	A	412	VAL	0	0.013	0.008	20.254	0.337	0.337	0.000	0.000	0.000	0.000
19	A	413	PRO	0	-0.033	-0.023	19.382	-0.703	-0.703	0.000	0.000	0.000	0.000
20	A	414	MET	0	-0.010	-0.004	12.968	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	415	THR	0	0.010	-0.009	18.338	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	416	ARG	1	0.905	0.924	17.422	14.163	14.163	0.000	0.000	0.000	0.000
23	A	417	LEU	0	0.036	0.011	17.685	-0.699	-0.699	0.000	0.000	0.000	0.000
24	A	418	MET	0	0.042	0.043	16.082	-0.767	-0.767	0.000	0.000	0.000	0.000
25	A	419	GLN	0	0.062	0.052	13.403	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	420	ILE	0	-0.013	0.008	12.821	-1.436	-1.436	0.000	0.000	0.000	0.000
27	A	421	GLY	0	0.031	0.014	13.981	-0.720	-0.720	0.000	0.000	0.000	0.000
28	A	422	ALA	0	0.022	0.008	10.398	-0.668	-0.668	0.000	0.000	0.000	0.000
29	A	423	THR	0	-0.038	-0.031	9.220	-2.150	-2.150	0.000	0.000	0.000	0.000
30	A	424	ASN	0	0.022	0.006	9.663	-2.220	-2.220	0.000	0.000	0.000	0.000
31	A	425	LEU	0	0.031	0.037	11.413	-0.356	-0.356	0.000	0.000	0.000	0.000
33	A	427	ARG	1	0.887	0.937	6.902	20.007	20.007	0.000	0.000	0.000	0.000
34	A	428	SER	0	0.018	-0.002	8.601	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	429	TRP	0	-0.031	-0.016	6.262	1.092	1.092	0.000	0.000	0.000	0.000
37	A	431	ASN	0	-0.094	-0.046	6.630	0.394	0.394	0.000	0.000	0.000	0.000
38	A	432	VAL	0	-0.026	0.000	9.987	1.359	1.359	0.000	0.000	0.000	0.000
39	A	433	PRO	0	0.009	0.021	11.653	-0.681	-0.681	0.000	0.000	0.000	0.000
40	A	434	HIS	0	0.031	0.018	12.131	2.045	2.045	0.000	0.000	0.000	0.000
41	A	435	VAL	0	-0.003	0.007	14.889	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	436	THR	0	-0.027	-0.025	18.275	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	437	GLN	0	-0.061	-0.023	20.869	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	438	PHE	0	-0.018	-0.019	21.951	0.023	0.023	0.000	0.000	0.000	0.000
45	A	439	GLU	-1	-0.858	-0.929	26.870	-8.908	-8.908	0.000	0.000	0.000	0.000
46	A	440	SER	0	-0.046	-0.023	30.549	-0.137	-0.137	0.000	0.000	0.000	0.000
47	A	441	ALA	0	0.040	0.035	33.545	0.183	0.183	0.000	0.000	0.000	0.000
48	A	442	ASP	-1	-0.753	-0.851	36.060	-7.103	-7.103	0.000	0.000	0.000	0.000
49	A	443	ILE	0	0.019	0.000	37.062	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	444	THR	0	-0.029	-0.038	40.194	0.095	0.095	0.000	0.000	0.000	0.000
51	A	445	GLU	-1	-0.885	-0.951	43.684	-6.217	-6.217	0.000	0.000	0.000	0.000
52	A	446	LEU	0	-0.045	-0.002	38.750	0.067	0.067	0.000	0.000	0.000	0.000
53	A	447	GLU	-1	-0.824	-0.914	41.005	-7.291	-7.291	0.000	0.000	0.000	0.000
54	A	448	ALA	0	0.019	0.011	42.987	0.095	0.095	0.000	0.000	0.000	0.000
55	A	449	PHE	0	-0.012	-0.008	43.903	0.115	0.115	0.000	0.000	0.000	0.000
56	A	450	ARG	1	0.761	0.843	39.728	7.292	7.292	0.000	0.000	0.000	0.000
57	A	451	VAL	0	-0.045	-0.021	44.416	0.050	0.050	0.000	0.000	0.000	0.000
58	A	452	ALA	0	0.001	0.011	46.952	0.107	0.107	0.000	0.000	0.000	0.000
59	A	453	GLN	0	-0.023	-0.015	46.689	0.132	0.132	0.000	0.000	0.000	0.000
60	A	454	LYS	0	0.016	0.015	44.631	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	455	ALA	0	0.044	0.019	47.873	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	456	VAL	0	-0.012	-0.002	49.355	0.047	0.047	0.000	0.000	0.000	0.000
63	A	457	ALA	0	-0.023	-0.022	44.931	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	458	GLU	-1	-0.871	-0.922	46.904	-6.247	-6.247	0.000	0.000	0.000	0.000
65	A	459	LYS	1	0.949	0.975	48.504	5.545	5.545	0.000	0.000	0.000	0.000
66	A	460	ALA	0	-0.047	-0.019	47.208	0.058	0.058	0.000	0.000	0.000	0.000
67	A	461	GLY	0	0.002	0.010	46.768	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	462	VAL	0	-0.047	-0.012	42.176	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	463	LYS	1	0.888	0.924	40.828	6.741	6.741	0.000	0.000	0.000	0.000
70	A	464	LEU	0	0.028	0.024	40.325	-0.207	-0.207	0.000	0.000	0.000	0.000
71	A	465	THR	0	0.027	0.021	36.319	0.024	0.024	0.000	0.000	0.000	0.000
72	A	466	VAL	0	0.096	0.028	34.120	0.072	0.072	0.000	0.000	0.000	0.000
73	A	467	LEU	0	0.015	0.021	30.688	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	468	PRO	0	0.009	0.002	34.193	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	469	LEU	0	0.009	0.005	36.640	0.042	0.042	0.000	0.000	0.000	0.000
76	A	470	LEU	0	0.041	0.020	31.513	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	471	LEU	0	0.000	0.008	30.899	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	472	LYS	1	0.867	0.932	33.555	7.626	7.626	0.000	0.000	0.000	0.000
79	A	473	ALA	0	0.046	0.026	35.173	0.038	0.038	0.000	0.000	0.000	0.000
80	A	474	CYS	0	-0.026	-0.020	30.448	-0.148	-0.148	0.000	0.000	0.000	0.000
81	A	475	ALA	0	-0.027	-0.020	32.446	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	476	TYR	0	-0.040	-0.005	34.219	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	477	LEU	0	0.060	0.014	32.100	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	478	LEU	0	-0.065	-0.029	28.468	-0.134	-0.134	0.000	0.000	0.000	0.000
85	A	479	LYS	1	0.810	0.896	32.071	8.020	8.020	0.000	0.000	0.000	0.000
86	A	480	GLU	-1	-0.800	-0.857	35.348	-8.065	-8.065	0.000	0.000	0.000	0.000
87	A	481	LEU	0	-0.025	-0.011	30.861	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	482	PRO	0	0.018	0.001	30.345	-0.358	-0.358	0.000	0.000	0.000	0.000
89	A	483	ASP	-1	-0.834	-0.902	26.626	-10.590	-10.590	0.000	0.000	0.000	0.000
90	A	484	PHE	0	0.014	0.004	25.453	-0.519	-0.519	0.000	0.000	0.000	0.000
91	A	485	ASN	0	-0.026	-0.002	26.218	-0.385	-0.385	0.000	0.000	0.000	0.000
92	A	486	SER	0	-0.061	-0.051	25.212	0.103	0.103	0.000	0.000	0.000	0.000
93	A	487	SER	0	0.001	-0.018	21.704	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	488	LEU	0	-0.005	0.008	17.128	0.419	0.419	0.000	0.000	0.000	0.000
95	A	489	ALA	0	-0.002	0.000	20.356	-0.244	-0.244	0.000	0.000	0.000	0.000
96	A	490	PRO	0	0.010	-0.014	18.616	-0.481	-0.481	0.000	0.000	0.000	0.000
97	A	491	SER	0	0.016	0.018	18.582	-0.644	-0.644	0.000	0.000	0.000	0.000
98	A	492	GLY	0	-0.011	-0.003	18.745	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	493	GLN	0	-0.022	-0.014	19.438	0.449	0.449	0.000	0.000	0.000	0.000
100	A	494	ALA	0	0.008	0.008	23.125	0.583	0.583	0.000	0.000	0.000	0.000
101	A	495	LEU	0	0.023	0.015	23.512	-0.515	-0.515	0.000	0.000	0.000	0.000
102	A	496	ILE	0	-0.010	-0.007	23.746	0.520	0.520	0.000	0.000	0.000	0.000
103	A	497	ARG	1	0.876	0.911	26.689	9.658	9.658	0.000	0.000	0.000	0.000
104	A	498	LYS	1	0.845	0.947	23.872	12.228	12.228	0.000	0.000	0.000	0.000
105	A	499	LYS	1	0.962	0.965	30.528	8.670	8.670	0.000	0.000	0.000	0.000
106	A	500	TYR	0	0.014	0.021	28.597	0.219	0.219	0.000	0.000	0.000	0.000
107	A	501	VAL	0	0.040	0.012	31.565	-0.214	-0.214	0.000	0.000	0.000	0.000
108	A	502	HIS	0	-0.003	0.013	29.053	0.339	0.339	0.000	0.000	0.000	0.000
109	A	503	ILE	0	0.001	0.004	27.735	-0.306	-0.306	0.000	0.000	0.000	0.000
110	A	504	GLY	0	0.047	0.033	25.086	0.230	0.230	0.000	0.000	0.000	0.000
111	A	505	PHE	0	-0.037	-0.028	26.160	0.050	0.050	0.000	0.000	0.000	0.000
112	A	506	ALA	0	0.020	0.007	23.410	-0.080	-0.080	0.000	0.000	0.000	0.000
113	A	507	VAL	0	-0.043	-0.024	24.865	0.474	0.474	0.000	0.000	0.000	0.000
114	A	508	ASP	-1	-0.883	-0.938	22.570	-12.288	-12.288	0.000	0.000	0.000	0.000
115	A	509	THR	0	-0.075	-0.051	24.423	0.599	0.599	0.000	0.000	0.000	0.000
116	A	510	PRO	0	0.030	-0.003	24.583	-0.341	-0.341	0.000	0.000	0.000	0.000
117	A	511	ASP	-1	-0.808	-0.881	23.057	-11.259	-11.259	0.000	0.000	0.000	0.000
118	A	512	GLY	0	0.024	0.012	20.422	-0.707	-0.707	0.000	0.000	0.000	0.000
119	A	513	LEU	0	-0.003	0.019	18.674	0.495	0.495	0.000	0.000	0.000	0.000
120	A	514	LEU	0	-0.036	-0.015	20.963	-0.273	-0.273	0.000	0.000	0.000	0.000
121	A	515	VAL	0	0.011	-0.002	20.991	0.118	0.118	0.000	0.000	0.000	0.000
122	A	516	PRO	0	0.016	0.020	23.967	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	517	VAL	0	-0.037	-0.018	25.864	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	518	ILE	0	-0.010	0.013	28.444	0.277	0.277	0.000	0.000	0.000	0.000
125	A	519	ARG	1	0.861	0.913	29.332	9.602	9.602	0.000	0.000	0.000	0.000
126	A	520	ASN	0	0.024	-0.006	33.216	0.079	0.079	0.000	0.000	0.000	0.000
127	A	521	VAL	0	0.042	0.020	32.264	0.254	0.254	0.000	0.000	0.000	0.000
128	A	522	ASP	-1	-0.814	-0.907	35.434	-7.928	-7.928	0.000	0.000	0.000	0.000
129	A	523	GLN	0	-0.063	-0.039	37.576	0.263	0.263	0.000	0.000	0.000	0.000
130	A	524	LYS	1	0.783	0.896	36.115	8.372	8.372	0.000	0.000	0.000	0.000
131	A	525	SER	0	0.011	-0.020	40.309	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	526	LEU	0	0.048	0.007	39.755	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	527	LEU	0	0.040	0.019	40.715	-0.119	-0.119	0.000	0.000	0.000	0.000
134	A	528	GLN	0	0.058	0.055	40.967	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	529	LEU	0	0.008	0.008	35.546	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	530	ALA	0	-0.015	-0.007	36.888	-0.186	-0.186	0.000	0.000	0.000	0.000
137	A	531	ALA	0	0.020	0.010	38.427	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	532	GLU	-1	-0.809	-0.888	35.333	-8.345	-8.345	0.000	0.000	0.000	0.000
139	A	533	ALA	0	0.014	0.001	33.557	-0.215	-0.215	0.000	0.000	0.000	0.000
140	A	534	ALA	0	0.010	0.005	33.749	-0.199	-0.199	0.000	0.000	0.000	0.000
141	A	535	GLU	-1	-0.882	-0.924	35.594	-8.052	-8.052	0.000	0.000	0.000	0.000
142	A	536	LEU	0	0.013	-0.008	31.325	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	537	ALA	0	0.024	0.014	30.825	-0.292	-0.292	0.000	0.000	0.000	0.000
144	A	538	GLU	-1	-0.798	-0.892	31.529	-8.732	-8.732	0.000	0.000	0.000	0.000
145	A	539	LYS	1	0.826	0.907	32.492	8.192	8.192	0.000	0.000	0.000	0.000
146	A	540	ALA	0	-0.017	0.001	27.680	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	541	ARG	1	0.879	0.922	28.866	9.002	9.002	0.000	0.000	0.000	0.000
148	A	542	SER	0	-0.050	-0.026	30.277	0.043	0.043	0.000	0.000	0.000	0.000
149	A	543	LYS	1	0.804	0.896	27.108	10.497	10.497	0.000	0.000	0.000	0.000
150	A	544	LYS	1	0.877	0.930	30.124	8.550	8.550	0.000	0.000	0.000	0.000
151	A	545	LEU	0	0.013	0.018	27.131	0.249	0.249	0.000	0.000	0.000	0.000
152	A	546	GLY	0	0.027	0.012	28.731	-0.264	-0.264	0.000	0.000	0.000	0.000
153	A	547	ALA	0	0.034	-0.002	25.930	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	548	ASP	-1	-0.843	-0.906	26.765	-9.714	-9.714	0.000	0.000	0.000	0.000
155	A	549	ALA	0	0.027	0.012	28.755	-0.104	-0.104	0.000	0.000	0.000	0.000
156	A	550	MET	0	-0.019	0.005	23.592	-0.094	-0.094	0.000	0.000	0.000	0.000
157	A	551	GLN	0	-0.035	-0.018	24.007	-0.666	-0.666	0.000	0.000	0.000	0.000
158	A	552	GLY	0	0.009	-0.009	25.090	0.411	0.411	0.000	0.000	0.000	0.000
159	A	553	ALA	0	0.006	0.013	23.812	0.345	0.345	0.000	0.000	0.000	0.000
160	A	554	CYS	0	-0.121	-0.057	24.761	-0.288	-0.288	0.000	0.000	0.000	0.000
161	A	555	PHE	0	0.037	0.028	23.877	-0.286	-0.286	0.000	0.000	0.000	0.000
162	A	556	THR	0	0.024	-0.005	22.001	0.311	0.311	0.000	0.000	0.000	0.000
163	A	557	ILE	0	-0.018	-0.003	24.159	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	558	SER	0	0.002	-0.013	22.098	0.088	0.088	0.000	0.000	0.000	0.000
165	A	559	SER	0	0.005	-0.002	24.894	0.075	0.075	0.000	0.000	0.000	0.000
166	A	560	LEU	0	0.079	0.030	22.970	0.006	0.006	0.000	0.000	0.000	0.000
167	A	561	GLY	0	0.028	0.029	27.629	0.155	0.155	0.000	0.000	0.000	0.000
168	A	562	HIS	0	-0.019	-0.018	28.606	0.388	0.388	0.000	0.000	0.000	0.000
169	A	563	ILE	0	0.015	0.016	27.229	0.206	0.206	0.000	0.000	0.000	0.000
170	A	564	GLY	0	-0.032	-0.035	29.659	0.314	0.314	0.000	0.000	0.000	0.000
171	A	565	GLY	0	0.037	0.032	27.211	-0.199	-0.199	0.000	0.000	0.000	0.000
172	A	566	THR	0	-0.011	-0.015	27.322	0.372	0.372	0.000	0.000	0.000	0.000
173	A	567	ALA	0	0.050	0.010	25.456	0.196	0.196	0.000	0.000	0.000	0.000
174	A	568	PHE	0	-0.036	-0.014	20.635	-0.190	-0.190	0.000	0.000	0.000	0.000
175	A	569	THR	0	0.049	0.014	17.099	0.326	0.326	0.000	0.000	0.000	0.000
176	A	570	PRO	0	-0.042	-0.002	17.333	-0.780	-0.780	0.000	0.000	0.000	0.000
177	A	571	ILE	0	0.032	0.016	11.498	-0.276	-0.276	0.000	0.000	0.000	0.000
178	A	572	VAL	0	0.000	-0.006	15.417	0.819	0.819	0.000	0.000	0.000	0.000
179	A	573	ASN	0	-0.017	-0.009	15.162	-1.590	-1.590	0.000	0.000	0.000	0.000
180	A	574	ALA	0	0.011	0.029	14.097	0.655	0.655	0.000	0.000	0.000	0.000
181	A	575	PRO	0	-0.048	-0.030	16.191	-0.284	-0.284	0.000	0.000	0.000	0.000
182	A	576	GLU	-1	-0.823	-0.890	18.453	-12.270	-12.270	0.000	0.000	0.000	0.000
183	A	577	VAL	0	0.021	0.003	18.783	-0.799	-0.799	0.000	0.000	0.000	0.000
184	A	578	ALA	0	-0.011	-0.023	20.346	-0.150	-0.150	0.000	0.000	0.000	0.000
185	A	579	ILE	0	-0.030	0.002	19.043	0.183	0.183	0.000	0.000	0.000	0.000
186	A	580	LEU	0	-0.026	-0.008	22.247	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	581	GLY	0	0.040	0.019	24.119	0.096	0.096	0.000	0.000	0.000	0.000
188	A	582	VAL	0	-0.015	-0.008	24.784	0.304	0.304	0.000	0.000	0.000	0.000
189	A	583	SER	0	0.007	0.003	27.183	-0.277	-0.277	0.000	0.000	0.000	0.000
190	A	584	LYS	1	0.860	0.931	29.141	8.872	8.872	0.000	0.000	0.000	0.000
191	A	585	ALA	0	-0.013	0.000	32.437	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	586	SER	0	-0.017	-0.007	35.407	0.084	0.084	0.000	0.000	0.000	0.000
193	A	587	MET	0	-0.019	0.003	37.762	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	588	GLN	0	-0.004	-0.009	36.698	0.031	0.031	0.000	0.000	0.000	0.000
195	A	589	PRO	0	-0.016	0.006	40.679	0.145	0.145	0.000	0.000	0.000	0.000
196	A	590	VAL	0	0.041	0.009	41.041	-0.136	-0.136	0.000	0.000	0.000	0.000
197	A	591	TRP	0	-0.024	0.000	43.471	0.160	0.160	0.000	0.000	0.000	0.000
198	A	592	ASP	-1	-0.804	-0.899	45.761	-6.118	-6.118	0.000	0.000	0.000	0.000
199	A	593	GLY	0	-0.001	-0.004	48.309	0.077	0.077	0.000	0.000	0.000	0.000
200	A	594	LYS	1	0.854	0.924	49.756	5.599	5.599	0.000	0.000	0.000	0.000
201	A	595	ALA	0	0.002	0.002	51.002	0.068	0.068	0.000	0.000	0.000	0.000
202	A	596	PHE	0	0.007	0.001	43.587	-0.112	-0.112	0.000	0.000	0.000	0.000
203	A	597	GLN	0	-0.023	-0.025	47.067	0.134	0.134	0.000	0.000	0.000	0.000
204	A	598	PRO	0	-0.031	0.002	45.098	-0.171	-0.171	0.000	0.000	0.000	0.000
205	A	599	ARG	1	0.882	0.918	42.944	6.771	6.771	0.000	0.000	0.000	0.000
206	A	600	LEU	0	0.027	0.007	39.610	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	601	MET	0	-0.010	0.014	36.247	-0.082	-0.082	0.000	0.000	0.000	0.000
208	A	602	LEU	0	0.025	0.001	32.794	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	603	PRO	0	-0.005	-0.003	29.952	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	604	LEU	0	-0.012	-0.005	28.693	-0.142	-0.142	0.000	0.000	0.000	0.000
211	A	605	SER	0	-0.037	-0.044	23.659	-0.110	-0.110	0.000	0.000	0.000	0.000
212	A	606	LEU	0	0.005	0.024	23.764	-0.246	-0.246	0.000	0.000	0.000	0.000
213	A	607	SER	0	0.000	-0.002	18.383	0.050	0.050	0.000	0.000	0.000	0.000
214	A	608	TYR	0	0.002	-0.012	19.541	0.300	0.300	0.000	0.000	0.000	0.000
215	A	609	ASP	-1	-0.721	-0.850	16.525	-17.733	-17.733	0.000	0.000	0.000	0.000
216	A	610	CYS	0	-0.087	-0.039	16.282	0.572	0.572	0.000	0.000	0.000	0.000
217	A	611	ARG	1	0.846	0.895	13.716	19.105	19.105	0.000	0.000	0.000	0.000
218	A	612	VAL	0	-0.050	-0.018	18.564	0.431	0.431	0.000	0.000	0.000	0.000
219	A	613	ILE	0	-0.014	0.008	21.334	0.673	0.673	0.000	0.000	0.000	0.000
220	A	614	ASN	0	0.076	0.026	22.113	-0.381	-0.381	0.000	0.000	0.000	0.000
221	A	615	GLY	0	0.080	0.029	24.077	0.280	0.280	0.000	0.000	0.000	0.000
222	A	616	ALA	0	-0.023	-0.012	25.169	0.280	0.280	0.000	0.000	0.000	0.000
223	A	617	ALA	0	0.001	0.001	27.057	0.430	0.430	0.000	0.000	0.000	0.000
224	A	618	ALA	0	0.028	0.016	24.500	0.217	0.217	0.000	0.000	0.000	0.000
225	A	619	ALA	0	0.039	0.015	26.599	0.194	0.194	0.000	0.000	0.000	0.000
226	A	620	ARG	1	0.864	0.946	29.254	9.238	9.238	0.000	0.000	0.000	0.000
227	A	621	PHE	0	0.055	0.025	28.481	0.255	0.255	0.000	0.000	0.000	0.000
228	A	622	THR	0	0.008	-0.007	27.762	0.094	0.094	0.000	0.000	0.000	0.000
229	A	623	LYS	1	0.962	0.996	30.626	8.192	8.192	0.000	0.000	0.000	0.000
230	A	624	ARG	1	0.755	0.845	33.926	8.151	8.151	0.000	0.000	0.000	0.000
231	A	625	LEU	0	0.021	0.010	30.779	0.180	0.180	0.000	0.000	0.000	0.000
232	A	626	GLY	0	0.013	-0.004	34.374	0.144	0.144	0.000	0.000	0.000	0.000
233	A	627	ASP	-1	-0.862	-0.944	36.177	-7.598	-7.598	0.000	0.000	0.000	0.000
234	A	628	LEU	0	-0.053	-0.030	36.330	0.186	0.186	0.000	0.000	0.000	0.000
235	A	629	LEU	0	-0.052	-0.028	34.255	0.094	0.094	0.000	0.000	0.000	0.000
236	A	630	ALA	0	-0.008	0.009	38.782	0.131	0.131	0.000	0.000	0.000	0.000
237	A	631	ASP	-1	-0.825	-0.887	41.589	-6.332	-6.332	0.000	0.000	0.000	0.000
238	A	632	ILE	0	0.031	0.020	39.584	-0.041	-0.041	0.000	0.000	0.000	0.000
239	A	633	ARG	1	0.816	0.864	42.763	6.265	6.265	0.000	0.000	0.000	0.000
240	A	634	ALA	0	-0.003	0.003	42.389	0.066	0.066	0.000	0.000	0.000	0.000
241	A	635	ILE	0	-0.065	-0.032	38.925	-0.084	-0.084	0.000	0.000	0.000	0.000
242	A	636	LEU	0	-0.084	-0.044	42.560	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	637	LEU	-1	-0.906	-0.924	44.912	-6.624	-6.624	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:395:ILE)