FMO DATABASE

FMODB ID: KGG53

Calculation Name: 1DPC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DPC

Chain ID: A

ChEMBL ID:

UniProt ID: P10802

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2769986.297583
FMO2-HF: Nuclear repulsion	2678865.542552
FMO2-HF: Total energy	-91120.755031
FMO2-MP2: Total energy	-91388.300727

3D Structure

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.
-4.84	-0.653	1.195	-1.869	-3.512	-0.003

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 : 0 / q_Mulliken : -0.003 / q_NPA : -0.017

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	-0.004	0.005	3.009	-3.178	-0.795	0.170	-1.216	-1.338	-0.005
4	A	398	ILE	0	0.016	0.005	4.720	0.555	0.667	-0.001	-0.006	-0.104	0.000
5	A	399	PRO	0	-0.021	-0.021	7.548	0.054	0.054	0.000	0.000	0.000	0.000
6	A	400	PRO	0	-0.001	0.015	10.772	0.045	0.045	0.000	0.000	0.000	0.000
7	A	401	VAL	0	0.018	0.002	13.261	0.055	0.055	0.000	0.000	0.000	0.000
8	A	402	ASP	-1	-0.939	-0.955	16.434	-0.265	-0.265	0.000	0.000	0.000	0.000
9	A	403	PHE	0	0.004	-0.032	15.074	0.025	0.025	0.000	0.000	0.000	0.000
10	A	404	ALA	0	0.089	0.055	20.690	0.018	0.018	0.000	0.000	0.000	0.000
11	A	405	LYS	1	0.898	0.947	21.894	0.253	0.253	0.000	0.000	0.000	0.000
12	A	406	TYR	0	-0.080	-0.046	20.696	0.022	0.022	0.000	0.000	0.000	0.000
13	A	407	GLY	0	-0.011	0.004	25.686	0.013	0.013	0.000	0.000	0.000	0.000
14	A	408	GLU	-1	-0.962	-0.966	26.176	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	409	ILE	0	-0.038	-0.021	21.584	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	410	GLU	-1	-0.902	-0.950	23.426	-0.157	-0.157	0.000	0.000	0.000	0.000
17	A	411	GLU	-1	-0.994	-0.989	19.778	-0.299	-0.299	0.000	0.000	0.000	0.000
18	A	412	VAL	0	0.020	0.022	20.605	0.019	0.019	0.000	0.000	0.000	0.000
19	A	413	PRO	0	-0.034	-0.042	19.187	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	414	MET	0	0.009	0.007	12.764	0.006	0.006	0.000	0.000	0.000	0.000
21	A	415	THR	0	0.032	0.012	18.221	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	416	ARG	1	0.938	0.934	18.105	0.206	0.206	0.000	0.000	0.000	0.000
23	A	417	LEU	0	0.025	0.022	17.645	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	418	MET	0	0.033	0.031	16.121	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	419	GLN	0	0.031	0.031	13.497	0.012	0.012	0.000	0.000	0.000	0.000
26	A	420	ILE	0	-0.007	0.011	12.834	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	421	GLY	0	0.019	0.005	13.590	0.001	0.001	0.000	0.000	0.000	0.000
28	A	422	ALA	0	0.006	-0.004	10.243	0.009	0.009	0.000	0.000	0.000	0.000
29	A	423	THR	0	-0.016	-0.019	9.030	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	424	ASN	0	-0.018	-0.013	9.324	0.028	0.028	0.000	0.000	0.000	0.000
31	A	425	LEU	0	0.015	0.012	11.095	0.032	0.032	0.000	0.000	0.000	0.000
32	A	426	HIS	0	0.056	0.027	2.372	-1.365	-0.563	0.665	-0.405	-1.061	0.003
33	A	427	ARG	1	0.919	0.956	6.707	0.177	0.177	0.000	0.000	0.000	0.000
34	A	428	SER	0	0.016	-0.009	8.298	0.070	0.070	0.000	0.000	0.000	0.000
35	A	429	TRP	0	-0.029	0.003	6.114	0.067	0.067	0.000	0.000	0.000	0.000
36	A	430	LEU	0	-0.014	-0.004	2.645	-0.988	-0.098	0.361	-0.242	-1.009	-0.001
37	A	431	ASN	0	-0.101	-0.052	6.534	0.184	0.184	0.000	0.000	0.000	0.000
38	A	432	VAL	0	-0.030	0.003	9.596	0.034	0.034	0.000	0.000	0.000	0.000
39	A	433	PRO	0	-0.007	0.004	11.979	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	434	HIS	0	0.029	0.009	12.445	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	435	VAL	0	0.004	0.024	15.349	0.004	0.004	0.000	0.000	0.000	0.000
42	A	436	THR	0	-0.024	-0.032	18.811	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	437	GLN	0	-0.054	-0.013	21.350	0.009	0.009	0.000	0.000	0.000	0.000
44	A	438	PHE	0	-0.017	-0.021	22.386	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	439	GLU	-1	-0.873	-0.927	27.326	0.014	0.014	0.000	0.000	0.000	0.000
46	A	440	SER	0	-0.053	-0.027	31.007	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	441	ALA	0	0.010	0.014	33.756	0.003	0.003	0.000	0.000	0.000	0.000
48	A	442	ASP	-1	-0.768	-0.891	36.224	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	443	ILE	0	0.020	0.004	37.309	0.001	0.001	0.000	0.000	0.000	0.000
50	A	444	THR	0	-0.052	-0.040	40.302	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	445	GLU	-1	-0.865	-0.938	43.659	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	446	LEU	0	-0.002	-0.006	38.920	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	447	GLU	-1	-0.886	-0.941	41.102	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	448	ALA	0	0.049	0.037	43.198	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	449	PHE	0	-0.018	-0.010	44.224	0.000	0.000	0.000	0.000	0.000	0.000
56	A	450	ARG	1	0.805	0.876	40.171	0.023	0.023	0.000	0.000	0.000	0.000
57	A	451	VAL	0	-0.021	-0.004	44.506	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	452	ALA	0	0.037	0.026	46.658	0.000	0.000	0.000	0.000	0.000	0.000
59	A	453	GLN	0	-0.065	-0.031	46.791	0.000	0.000	0.000	0.000	0.000	0.000
60	A	454	LYS	1	0.803	0.911	45.467	0.023	0.023	0.000	0.000	0.000	0.000
61	A	455	ALA	0	0.042	0.008	48.246	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	456	VAL	0	0.011	0.011	49.548	0.000	0.000	0.000	0.000	0.000	0.000
63	A	457	ALA	0	-0.004	-0.012	45.291	0.000	0.000	0.000	0.000	0.000	0.000
64	A	458	GLU	-1	-0.835	-0.914	47.189	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	459	LYS	1	0.910	0.955	48.836	0.014	0.014	0.000	0.000	0.000	0.000
66	A	460	ALA	0	-0.032	-0.008	47.247	0.000	0.000	0.000	0.000	0.000	0.000
67	A	461	GLY	0	0.008	0.016	46.846	0.000	0.000	0.000	0.000	0.000	0.000
68	A	462	VAL	0	-0.037	0.005	42.189	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	463	LYS	1	0.994	0.978	40.524	0.035	0.035	0.000	0.000	0.000	0.000
70	A	464	LEU	0	0.007	0.008	40.678	0.000	0.000	0.000	0.000	0.000	0.000
71	A	465	THR	0	0.015	0.008	36.677	0.000	0.000	0.000	0.000	0.000	0.000
72	A	466	VAL	0	0.090	0.020	34.226	0.002	0.002	0.000	0.000	0.000	0.000
73	A	467	LEU	0	0.031	0.035	30.558	0.002	0.002	0.000	0.000	0.000	0.000
74	A	468	PRO	0	0.015	0.000	34.352	0.002	0.002	0.000	0.000	0.000	0.000
75	A	469	LEU	0	-0.006	0.003	36.765	0.003	0.003	0.000	0.000	0.000	0.000
76	A	470	LEU	0	0.037	0.017	31.648	0.003	0.003	0.000	0.000	0.000	0.000
77	A	471	LEU	0	-0.002	0.002	30.897	0.003	0.003	0.000	0.000	0.000	0.000
78	A	472	LYS	1	0.896	0.954	33.605	0.007	0.007	0.000	0.000	0.000	0.000
79	A	473	ALA	0	0.031	0.019	35.506	0.003	0.003	0.000	0.000	0.000	0.000
80	A	474	CYS	0	0.008	0.004	30.689	0.003	0.003	0.000	0.000	0.000	0.000
81	A	475	ALA	0	-0.014	-0.013	32.624	0.004	0.004	0.000	0.000	0.000	0.000
82	A	476	TYR	0	-0.025	-0.008	34.062	0.003	0.003	0.000	0.000	0.000	0.000
83	A	477	LEU	0	0.065	0.015	32.467	0.003	0.003	0.000	0.000	0.000	0.000
84	A	478	LEU	0	-0.061	-0.025	27.983	0.004	0.004	0.000	0.000	0.000	0.000
85	A	479	LYS	1	0.856	0.930	31.853	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	480	GLU	-1	-0.848	-0.903	34.865	0.023	0.023	0.000	0.000	0.000	0.000
87	A	481	LEU	0	-0.013	0.005	30.948	0.004	0.004	0.000	0.000	0.000	0.000
88	A	482	PRO	0	0.004	-0.014	30.266	0.001	0.001	0.000	0.000	0.000	0.000
89	A	483	ASP	-1	-0.874	-0.934	26.537	0.066	0.066	0.000	0.000	0.000	0.000
90	A	484	PHE	0	0.020	0.003	25.054	0.004	0.004	0.000	0.000	0.000	0.000
91	A	485	ASN	0	-0.054	-0.018	25.909	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	486	SER	0	-0.058	-0.048	25.262	0.003	0.003	0.000	0.000	0.000	0.000
93	A	487	SER	0	0.015	-0.001	21.078	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	488	LEU	0	0.018	0.022	17.037	0.000	0.000	0.000	0.000	0.000	0.000
95	A	489	ALA	0	0.007	0.008	19.943	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	490	PRO	0	0.023	-0.004	18.629	0.015	0.015	0.000	0.000	0.000	0.000
97	A	491	SER	0	-0.010	0.001	18.707	0.019	0.019	0.000	0.000	0.000	0.000
98	A	492	GLY	0	0.007	0.017	18.861	0.016	0.016	0.000	0.000	0.000	0.000
99	A	493	GLN	0	-0.043	-0.031	19.561	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	494	ALA	0	-0.002	0.001	22.927	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	495	LEU	0	0.053	0.032	23.098	0.004	0.004	0.000	0.000	0.000	0.000
102	A	496	ILE	0	-0.030	-0.015	23.622	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	497	ARG	1	0.952	0.972	26.343	-0.059	-0.059	0.000	0.000	0.000	0.000
104	A	498	LYS	1	0.912	0.975	23.681	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	499	LYS	1	0.917	0.948	29.996	-0.033	-0.033	0.000	0.000	0.000	0.000
106	A	500	TYR	0	0.031	0.030	28.192	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	501	VAL	0	0.033	0.013	31.213	0.002	0.002	0.000	0.000	0.000	0.000
108	A	502	HIS	0	0.005	-0.005	29.004	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	503	ILE	0	-0.017	0.000	27.787	0.003	0.003	0.000	0.000	0.000	0.000
110	A	504	GLY	0	0.047	0.037	25.500	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	505	PHE	0	-0.055	-0.034	26.294	0.003	0.003	0.000	0.000	0.000	0.000
112	A	506	ALA	0	0.030	0.012	23.000	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	507	VAL	0	-0.051	-0.019	24.727	0.004	0.004	0.000	0.000	0.000	0.000
114	A	508	ASP	-1	-0.881	-0.935	22.547	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	509	THR	0	-0.089	-0.056	24.410	0.007	0.007	0.000	0.000	0.000	0.000
116	A	510	PRO	0	0.011	-0.031	24.501	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	511	ASP	-1	-0.849	-0.925	23.637	-0.140	-0.140	0.000	0.000	0.000	0.000
118	A	512	GLY	0	0.004	0.016	20.499	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	513	LEU	0	0.013	0.019	18.468	0.013	0.013	0.000	0.000	0.000	0.000
120	A	514	LEU	0	-0.020	-0.008	20.920	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	515	VAL	0	0.005	-0.002	21.191	0.004	0.004	0.000	0.000	0.000	0.000
122	A	516	PRO	0	-0.002	0.004	24.012	0.004	0.004	0.000	0.000	0.000	0.000
123	A	517	VAL	0	0.011	0.007	26.011	0.003	0.003	0.000	0.000	0.000	0.000
124	A	518	ILE	0	-0.039	-0.006	28.519	0.001	0.001	0.000	0.000	0.000	0.000
125	A	519	ARG	1	0.923	0.950	28.917	0.023	0.023	0.000	0.000	0.000	0.000
126	A	520	ASN	0	0.029	-0.004	33.284	0.001	0.001	0.000	0.000	0.000	0.000
127	A	521	VAL	0	0.056	0.039	32.368	0.000	0.000	0.000	0.000	0.000	0.000
128	A	522	ASP	-1	-0.871	-0.960	35.384	0.004	0.004	0.000	0.000	0.000	0.000
129	A	523	GLN	0	-0.068	-0.038	37.478	0.000	0.000	0.000	0.000	0.000	0.000
130	A	524	LYS	1	0.807	0.923	36.294	0.014	0.014	0.000	0.000	0.000	0.000
131	A	525	SER	0	0.021	-0.004	40.643	0.000	0.000	0.000	0.000	0.000	0.000
132	A	526	LEU	0	0.059	0.020	39.895	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	527	LEU	0	0.038	0.008	40.997	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	528	GLN	0	0.023	0.017	41.154	0.000	0.000	0.000	0.000	0.000	0.000
135	A	529	LEU	0	0.009	0.004	35.861	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	530	ALA	0	-0.029	-0.015	37.222	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	531	ALA	0	-0.002	0.001	38.596	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	532	GLU	-1	-0.781	-0.889	35.459	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	533	ALA	0	-0.004	-0.001	33.722	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	534	ALA	0	0.019	0.007	33.843	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	535	GLU	-1	-0.929	-0.955	35.657	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	536	LEU	0	-0.002	-0.012	31.358	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	537	ALA	0	0.019	0.012	31.071	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	538	GLU	-1	-0.832	-0.910	31.797	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	539	LYS	1	0.886	0.925	32.868	0.037	0.037	0.000	0.000	0.000	0.000
146	A	540	ALA	0	0.007	0.013	27.970	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	541	ARG	1	0.901	0.946	28.953	0.057	0.057	0.000	0.000	0.000	0.000
148	A	542	SER	0	-0.087	-0.046	30.509	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	543	LYS	1	0.880	0.942	27.476	0.105	0.105	0.000	0.000	0.000	0.000
150	A	544	LYS	1	0.934	0.987	30.016	0.057	0.057	0.000	0.000	0.000	0.000
151	A	545	LEU	0	-0.019	-0.002	27.304	0.006	0.006	0.000	0.000	0.000	0.000
152	A	546	GLY	0	0.036	0.016	29.121	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	547	ALA	0	0.014	-0.020	25.620	0.003	0.003	0.000	0.000	0.000	0.000
154	A	548	ASP	-1	-0.887	-0.926	26.600	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	549	ALA	0	0.010	-0.005	28.408	0.004	0.004	0.000	0.000	0.000	0.000
156	A	550	MET	0	-0.024	-0.004	23.279	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	551	GLN	0	-0.035	-0.020	23.730	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	552	GLY	0	-0.026	-0.015	24.520	0.003	0.003	0.000	0.000	0.000	0.000
159	A	553	ALA	0	0.007	0.015	24.006	0.004	0.004	0.000	0.000	0.000	0.000
160	A	554	CYS	0	-0.108	-0.041	24.567	0.003	0.003	0.000	0.000	0.000	0.000
161	A	555	PHE	0	0.050	0.029	24.081	0.005	0.005	0.000	0.000	0.000	0.000
162	A	556	THR	0	0.020	-0.006	21.837	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	557	ILE	0	-0.012	-0.002	24.256	0.004	0.004	0.000	0.000	0.000	0.000
164	A	558	SER	0	0.011	-0.005	22.134	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	559	SER	0	-0.021	-0.020	24.940	0.003	0.003	0.000	0.000	0.000	0.000
166	A	560	LEU	0	0.101	0.046	23.038	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	561	GLY	0	-0.007	-0.001	27.664	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	562	HIS	0	-0.065	-0.038	28.871	0.002	0.002	0.000	0.000	0.000	0.000
169	A	563	ILE	0	-0.004	0.016	27.353	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	564	GLY	0	-0.044	-0.047	29.555	0.002	0.002	0.000	0.000	0.000	0.000
171	A	565	GLY	0	0.004	0.009	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	566	THR	0	0.039	0.004	27.935	0.004	0.004	0.000	0.000	0.000	0.000
173	A	567	ALA	0	0.026	0.009	25.430	0.006	0.006	0.000	0.000	0.000	0.000
174	A	568	PHE	0	-0.024	-0.004	20.447	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	569	THR	0	0.030	0.006	17.368	0.008	0.008	0.000	0.000	0.000	0.000
176	A	570	PRO	0	-0.044	-0.002	17.595	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	571	ILE	0	0.021	0.012	11.928	0.012	0.012	0.000	0.000	0.000	0.000
178	A	572	VAL	0	0.038	0.015	15.699	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	573	ASN	0	-0.011	0.003	15.077	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	574	ALA	0	0.025	0.031	14.025	0.011	0.011	0.000	0.000	0.000	0.000
181	A	575	PRO	0	-0.071	-0.054	16.074	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	576	GLU	-1	-0.869	-0.915	18.139	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	577	VAL	0	0.038	0.007	18.723	0.006	0.006	0.000	0.000	0.000	0.000
184	A	578	ALA	0	0.003	0.002	20.403	0.007	0.007	0.000	0.000	0.000	0.000
185	A	579	ILE	0	-0.035	0.000	19.348	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	580	LEU	0	-0.020	-0.004	22.373	0.003	0.003	0.000	0.000	0.000	0.000
187	A	581	GLY	0	0.019	0.005	24.199	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	582	VAL	0	-0.015	-0.006	24.942	0.006	0.006	0.000	0.000	0.000	0.000
189	A	583	SER	0	0.002	-0.003	26.934	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	584	LYS	1	0.940	0.969	29.188	0.048	0.048	0.000	0.000	0.000	0.000
191	A	585	ALA	0	0.021	0.015	32.469	0.002	0.002	0.000	0.000	0.000	0.000
192	A	586	SER	0	-0.055	-0.024	35.318	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	587	MET	0	-0.024	0.009	37.739	0.002	0.002	0.000	0.000	0.000	0.000
194	A	588	GLN	0	0.019	-0.001	36.702	0.000	0.000	0.000	0.000	0.000	0.000
195	A	589	PRO	0	-0.031	0.007	40.690	0.001	0.001	0.000	0.000	0.000	0.000
196	A	590	VAL	0	0.037	0.001	41.012	0.001	0.001	0.000	0.000	0.000	0.000
197	A	591	TRP	0	-0.009	0.001	43.433	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	592	ASP	-1	-0.833	-0.934	45.898	0.000	0.000	0.000	0.000	0.000	0.000
199	A	593	GLY	0	-0.018	-0.004	48.407	0.001	0.001	0.000	0.000	0.000	0.000
200	A	594	LYS	1	0.857	0.925	49.997	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	595	ALA	0	0.003	0.003	50.754	0.000	0.000	0.000	0.000	0.000	0.000
202	A	596	PHE	0	-0.001	0.001	43.873	0.001	0.001	0.000	0.000	0.000	0.000
203	A	597	GLN	0	0.038	0.025	47.083	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	598	PRO	0	-0.029	-0.012	44.841	0.000	0.000	0.000	0.000	0.000	0.000
205	A	599	ARG	1	0.923	0.960	42.682	0.006	0.006	0.000	0.000	0.000	0.000
206	A	600	LEU	0	-0.003	-0.003	39.442	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	601	MET	0	-0.012	0.007	36.530	0.002	0.002	0.000	0.000	0.000	0.000
208	A	602	LEU	0	-0.011	-0.008	32.772	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	603	PRO	0	0.018	0.012	29.675	0.004	0.004	0.000	0.000	0.000	0.000
210	A	604	LEU	0	-0.010	-0.011	28.807	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	605	SER	0	-0.004	-0.022	23.723	0.000	0.000	0.000	0.000	0.000	0.000
212	A	606	LEU	0	-0.010	0.006	23.915	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	607	SER	0	0.015	0.006	18.560	0.008	0.008	0.000	0.000	0.000	0.000
214	A	608	TYR	0	-0.017	-0.021	19.675	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	609	ASP	-1	-0.739	-0.865	16.600	0.140	0.140	0.000	0.000	0.000	0.000
216	A	610	HIS	0	-0.065	-0.030	17.245	0.002	0.002	0.000	0.000	0.000	0.000
217	A	611	ARG	1	0.834	0.891	13.318	-0.192	-0.192	0.000	0.000	0.000	0.000
218	A	612	VAL	0	-0.049	-0.009	18.500	0.000	0.000	0.000	0.000	0.000	0.000
219	A	613	ILE	0	-0.003	0.002	21.149	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	614	ASP	-1	-0.832	-0.924	21.986	0.086	0.086	0.000	0.000	0.000	0.000
221	A	615	GLY	0	0.050	0.009	24.262	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	616	ALA	0	-0.007	-0.006	25.514	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	617	ALA	0	-0.010	0.003	26.882	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	618	ALA	0	0.045	0.021	24.874	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	619	ALA	0	0.004	0.006	26.953	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	620	ARG	1	0.918	0.963	29.614	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	621	PHE	0	0.023	0.010	28.713	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	622	THR	0	-0.018	-0.020	28.141	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	623	LYS	1	1.006	1.016	30.930	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	624	ARG	1	0.828	0.909	34.299	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	625	LEU	0	0.037	0.015	31.007	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	626	GLY	0	0.004	-0.010	34.600	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	627	ASP	-1	-0.906	-0.964	36.202	0.011	0.011	0.000	0.000	0.000	0.000
234	A	628	LEU	0	-0.092	-0.039	36.413	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	629	LEU	0	-0.065	-0.049	34.425	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	630	ALA	0	0.013	0.024	38.941	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	631	ASP	-1	-0.838	-0.906	41.610	0.000	0.000	0.000	0.000	0.000	0.000
238	A	632	ILE	0	0.007	0.006	39.660	0.001	0.001	0.000	0.000	0.000	0.000
239	A	633	ARG	1	0.878	0.923	42.877	0.001	0.001	0.000	0.000	0.000	0.000
240	A	634	ALA	0	0.013	0.006	42.671	0.001	0.001	0.000	0.000	0.000	0.000
241	A	635	ILE	0	-0.057	-0.031	39.152	0.001	0.001	0.000	0.000	0.000	0.000
242	A	636	LEU	0	-0.071	-0.041	42.779	0.000	0.000	0.000	0.000	0.000	0.000
243	A	637	LEU	0	-0.041	0.011	45.430	0.000	0.000	0.000	0.000	0.000	0.000

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