FMO DATABASE

FMODB ID: 4JJZN

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	OptHSide
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2769870.862764
FMO2-HF: Nuclear repulsion	2678748.517553
FMO2-HF: Total energy	-91122.345211
FMO2-MP2: Total energy	-91389.895308

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.
-4.479	-1.292	2.624	-1.879	-3.932	0.002

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 : -0.016 / q_NPA : -0.020

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	-0.010	0.006	3.370	-2.630	-0.729	0.035	-0.901	-1.035	0.000
4	A	398	ILE	0	0.008	-0.002	4.958	0.495	0.601	-0.001	-0.005	-0.100	0.000
5	A	399	PRO	0	0.000	-0.010	7.853	0.040	0.040	0.000	0.000	0.000	0.000
6	A	400	PRO	0	-0.009	0.010	11.048	0.033	0.033	0.000	0.000	0.000	0.000
7	A	401	VAL	0	0.019	0.002	13.478	0.047	0.047	0.000	0.000	0.000	0.000
8	A	402	ASP	-1	-0.843	-0.894	16.685	-0.208	-0.208	0.000	0.000	0.000	0.000
9	A	403	PHE	0	0.003	-0.034	15.277	0.021	0.021	0.000	0.000	0.000	0.000
10	A	404	ALA	0	0.099	0.064	20.975	0.015	0.015	0.000	0.000	0.000	0.000
11	A	405	LYS	1	0.787	0.875	22.097	0.203	0.203	0.000	0.000	0.000	0.000
12	A	406	TYR	0	-0.077	-0.044	21.028	0.007	0.007	0.000	0.000	0.000	0.000
13	A	407	GLY	0	-0.016	0.000	25.962	0.010	0.010	0.000	0.000	0.000	0.000
14	A	408	GLU	-1	-0.929	-0.946	26.597	-0.137	-0.137	0.000	0.000	0.000	0.000
15	A	409	ILE	0	-0.058	-0.035	21.600	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	410	GLU	-1	-0.913	-0.954	23.771	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	411	GLU	-1	-1.001	-0.992	20.186	-0.256	-0.256	0.000	0.000	0.000	0.000
18	A	412	VAL	0	0.021	0.020	20.773	0.016	0.016	0.000	0.000	0.000	0.000
19	A	413	PRO	0	-0.020	-0.028	19.356	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	414	MET	0	-0.010	0.000	13.004	0.000	0.000	0.000	0.000	0.000	0.000
21	A	415	THR	0	0.007	-0.015	18.313	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	416	ARG	1	0.955	0.942	18.091	0.177	0.177	0.000	0.000	0.000	0.000
23	A	417	LEU	0	0.000	0.012	17.540	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	418	MET	0	0.046	0.042	16.304	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	419	GLN	0	0.044	0.035	13.467	0.013	0.013	0.000	0.000	0.000	0.000
26	A	420	ILE	0	-0.002	0.014	12.716	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	421	GLY	0	0.018	0.007	13.400	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	422	ALA	0	-0.002	-0.006	10.346	0.005	0.005	0.000	0.000	0.000	0.000
29	A	423	THR	0	-0.020	-0.024	8.830	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	424	ASN	0	0.007	0.001	9.331	0.009	0.009	0.000	0.000	0.000	0.000
31	A	425	LEU	0	0.025	0.019	11.025	0.021	0.021	0.000	0.000	0.000	0.000
32	A	426	HIS	0	0.053	0.027	2.063	-1.378	-1.079	1.895	-0.671	-1.524	0.005
33	A	427	ARG	1	0.905	0.950	6.579	0.178	0.178	0.000	0.000	0.000	0.000
34	A	428	SER	0	-0.006	-0.025	8.165	0.040	0.040	0.000	0.000	0.000	0.000
35	A	429	TRP	0	-0.047	-0.008	6.288	0.051	0.051	0.000	0.000	0.000	0.000
36	A	430	LEU	0	-0.010	0.002	2.423	-1.104	-0.223	0.695	-0.302	-1.273	-0.003
37	A	431	ASN	0	-0.110	-0.063	6.479	0.133	0.133	0.000	0.000	0.000	0.000
38	A	432	VAL	0	-0.018	0.006	9.592	0.035	0.035	0.000	0.000	0.000	0.000
39	A	433	PRO	0	-0.012	0.014	11.828	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	434	HIS	0	0.025	0.003	12.387	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	435	VAL	0	0.001	0.019	15.147	0.003	0.003	0.000	0.000	0.000	0.000
42	A	436	THR	0	-0.029	-0.030	18.577	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	437	GLN	0	-0.057	-0.012	21.135	0.008	0.008	0.000	0.000	0.000	0.000
44	A	438	PHE	0	-0.006	-0.015	22.250	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	439	GLU	-1	-0.870	-0.927	27.292	0.002	0.002	0.000	0.000	0.000	0.000
46	A	440	SER	0	-0.056	-0.028	30.973	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	441	ALA	0	0.016	0.017	33.802	0.003	0.003	0.000	0.000	0.000	0.000
48	A	442	ASP	-1	-0.750	-0.846	36.256	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	443	ILE	0	0.017	-0.002	37.233	0.001	0.001	0.000	0.000	0.000	0.000
50	A	444	THR	0	-0.045	-0.048	40.323	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	445	GLU	-1	-0.778	-0.886	43.686	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	446	LEU	0	-0.019	-0.011	39.078	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	447	GLU	-1	-0.846	-0.907	41.227	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	448	ALA	0	0.039	0.027	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	449	PHE	0	-0.010	-0.008	44.254	0.000	0.000	0.000	0.000	0.000	0.000
56	A	450	ARG	1	0.768	0.847	40.053	0.025	0.025	0.000	0.000	0.000	0.000
57	A	451	VAL	0	-0.009	-0.001	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	452	ALA	0	0.026	0.017	46.656	0.000	0.000	0.000	0.000	0.000	0.000
59	A	453	GLN	0	-0.054	-0.022	46.727	0.000	0.000	0.000	0.000	0.000	0.000
60	A	454	LYS	1	0.800	0.905	45.110	0.024	0.024	0.000	0.000	0.000	0.000
61	A	455	ALA	0	0.031	0.008	48.216	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	456	VAL	0	0.015	0.012	49.345	0.000	0.000	0.000	0.000	0.000	0.000
63	A	457	ALA	0	-0.004	-0.014	45.214	0.000	0.000	0.000	0.000	0.000	0.000
64	A	458	GLU	-1	-0.835	-0.916	46.975	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	459	LYS	1	0.908	0.955	48.825	0.016	0.016	0.000	0.000	0.000	0.000
66	A	460	ALA	0	-0.032	-0.008	47.313	0.000	0.000	0.000	0.000	0.000	0.000
67	A	461	GLY	0	0.011	0.018	46.840	0.000	0.000	0.000	0.000	0.000	0.000
68	A	462	VAL	0	-0.041	-0.001	42.164	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	463	LYS	1	1.000	0.981	40.624	0.034	0.034	0.000	0.000	0.000	0.000
70	A	464	LEU	0	0.015	0.021	40.652	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	465	THR	0	0.019	0.010	36.290	0.000	0.000	0.000	0.000	0.000	0.000
72	A	466	VAL	0	0.088	0.017	34.275	0.001	0.001	0.000	0.000	0.000	0.000
73	A	467	LEU	0	0.016	0.033	30.430	0.002	0.002	0.000	0.000	0.000	0.000
74	A	468	PRO	0	0.030	0.006	34.281	0.002	0.002	0.000	0.000	0.000	0.000
75	A	469	LEU	0	0.005	0.000	36.685	0.002	0.002	0.000	0.000	0.000	0.000
76	A	470	LEU	0	0.021	0.017	31.685	0.002	0.002	0.000	0.000	0.000	0.000
77	A	471	LEU	0	0.013	0.008	30.660	0.002	0.002	0.000	0.000	0.000	0.000
78	A	472	LYS	1	0.836	0.911	33.489	0.013	0.013	0.000	0.000	0.000	0.000
79	A	473	ALA	0	0.036	0.017	35.406	0.002	0.002	0.000	0.000	0.000	0.000
80	A	474	CYS	0	-0.005	-0.004	30.496	0.002	0.002	0.000	0.000	0.000	0.000
81	A	475	ALA	0	-0.018	-0.018	32.446	0.003	0.003	0.000	0.000	0.000	0.000
82	A	476	TYR	0	-0.018	-0.002	33.894	0.002	0.002	0.000	0.000	0.000	0.000
83	A	477	LEU	0	0.063	0.016	32.168	0.002	0.002	0.000	0.000	0.000	0.000
84	A	478	LEU	0	-0.054	-0.021	28.370	0.003	0.003	0.000	0.000	0.000	0.000
85	A	479	LYS	1	0.821	0.904	31.777	0.003	0.003	0.000	0.000	0.000	0.000
86	A	480	GLU	-1	-0.823	-0.867	34.850	0.009	0.009	0.000	0.000	0.000	0.000
87	A	481	LEU	0	-0.014	0.001	30.869	0.003	0.003	0.000	0.000	0.000	0.000
88	A	482	PRO	0	0.010	-0.010	30.208	0.000	0.000	0.000	0.000	0.000	0.000
89	A	483	ASP	-1	-0.825	-0.902	26.548	0.036	0.036	0.000	0.000	0.000	0.000
90	A	484	PHE	0	0.038	0.013	25.480	0.002	0.002	0.000	0.000	0.000	0.000
91	A	485	ASN	0	-0.060	-0.026	25.891	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	486	SER	0	-0.056	-0.043	25.156	0.002	0.002	0.000	0.000	0.000	0.000
93	A	487	SER	0	-0.015	-0.034	21.236	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	488	LEU	0	-0.001	0.016	16.778	0.003	0.003	0.000	0.000	0.000	0.000
95	A	489	ALA	0	0.016	0.013	20.036	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	490	PRO	0	0.031	-0.003	18.514	0.010	0.010	0.000	0.000	0.000	0.000
97	A	491	SER	0	-0.011	0.001	18.546	0.014	0.014	0.000	0.000	0.000	0.000
98	A	492	GLY	0	0.017	0.018	18.756	0.014	0.014	0.000	0.000	0.000	0.000
99	A	493	GLN	0	-0.047	-0.032	19.457	0.000	0.000	0.000	0.000	0.000	0.000
100	A	494	ALA	0	-0.008	0.001	22.938	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	495	LEU	0	0.044	0.034	23.136	0.002	0.002	0.000	0.000	0.000	0.000
102	A	496	ILE	0	-0.023	-0.018	24.096	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	497	ARG	1	0.857	0.913	26.404	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	498	LYS	1	0.913	0.979	23.207	0.000	0.000	0.000	0.000	0.000	0.000
105	A	499	LYS	1	0.937	0.958	29.929	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	500	TYR	0	0.034	0.023	28.186	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	501	VAL	0	0.034	0.014	31.056	0.001	0.001	0.000	0.000	0.000	0.000
108	A	502	HIS	0	0.003	0.018	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	503	ILE	0	-0.017	-0.004	27.617	0.001	0.001	0.000	0.000	0.000	0.000
110	A	504	GLY	0	0.058	0.044	25.416	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	505	PHE	0	-0.056	-0.033	26.224	0.003	0.003	0.000	0.000	0.000	0.000
112	A	506	ALA	0	0.018	0.006	23.042	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	507	VAL	0	-0.050	-0.020	24.711	0.004	0.004	0.000	0.000	0.000	0.000
114	A	508	ASP	-1	-0.873	-0.932	22.705	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	509	THR	0	-0.088	-0.061	24.394	0.007	0.007	0.000	0.000	0.000	0.000
116	A	510	PRO	0	0.019	-0.021	24.518	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	511	ASP	-1	-0.788	-0.869	23.487	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	512	GLY	0	0.021	0.017	20.476	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	513	LEU	0	0.000	0.024	18.205	0.011	0.011	0.000	0.000	0.000	0.000
120	A	514	LEU	0	-0.014	-0.005	20.804	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	515	VAL	0	0.010	-0.005	21.052	0.003	0.003	0.000	0.000	0.000	0.000
122	A	516	PRO	0	0.007	0.010	23.991	0.003	0.003	0.000	0.000	0.000	0.000
123	A	517	VAL	0	-0.002	0.000	25.827	0.002	0.002	0.000	0.000	0.000	0.000
124	A	518	ILE	0	-0.037	-0.003	28.447	0.001	0.001	0.000	0.000	0.000	0.000
125	A	519	ARG	1	0.812	0.866	28.575	0.032	0.032	0.000	0.000	0.000	0.000
126	A	520	ASN	0	0.052	0.006	33.171	0.001	0.001	0.000	0.000	0.000	0.000
127	A	521	VAL	0	0.057	0.044	32.178	0.001	0.001	0.000	0.000	0.000	0.000
128	A	522	ASP	-1	-0.814	-0.910	35.253	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	523	GLN	0	-0.083	-0.055	37.321	0.000	0.000	0.000	0.000	0.000	0.000
130	A	524	LYS	1	0.778	0.895	35.957	0.021	0.021	0.000	0.000	0.000	0.000
131	A	525	SER	0	0.013	-0.015	40.525	0.000	0.000	0.000	0.000	0.000	0.000
132	A	526	LEU	0	0.044	0.014	39.809	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	527	LEU	0	0.041	0.006	40.922	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	528	GLN	0	0.057	0.054	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	529	LEU	0	0.014	0.011	35.575	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	530	ALA	0	-0.040	-0.023	37.165	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	531	ALA	0	0.005	0.005	38.566	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	532	GLU	-1	-0.781	-0.875	35.238	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	533	ALA	0	0.001	-0.002	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	534	ALA	0	0.018	0.008	33.833	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	535	GLU	-1	-0.857	-0.900	35.561	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	536	LEU	0	0.008	-0.006	31.346	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	537	ALA	0	0.020	0.010	30.957	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	538	GLU	-1	-0.808	-0.892	31.701	-0.055	-0.055	0.000	0.000	0.000	0.000
145	A	539	LYS	1	0.820	0.885	32.651	0.037	0.037	0.000	0.000	0.000	0.000
146	A	540	ALA	0	0.006	0.011	27.816	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	541	ARG	1	0.863	0.912	28.856	0.053	0.053	0.000	0.000	0.000	0.000
148	A	542	SER	0	-0.087	-0.046	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	543	LYS	1	0.804	0.880	27.517	0.094	0.094	0.000	0.000	0.000	0.000
150	A	544	LYS	1	0.934	0.983	29.900	0.053	0.053	0.000	0.000	0.000	0.000
151	A	545	LEU	0	-0.006	0.009	27.245	0.005	0.005	0.000	0.000	0.000	0.000
152	A	546	GLY	0	0.034	0.016	28.917	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	547	ALA	0	0.016	-0.016	25.514	0.002	0.002	0.000	0.000	0.000	0.000
154	A	548	ASP	-1	-0.804	-0.882	26.573	-0.033	-0.033	0.000	0.000	0.000	0.000
155	A	549	ALA	0	0.007	-0.001	28.353	0.002	0.002	0.000	0.000	0.000	0.000
156	A	550	MET	0	-0.017	0.007	23.134	0.000	0.000	0.000	0.000	0.000	0.000
157	A	551	GLN	0	-0.052	-0.024	23.687	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	552	GLY	0	0.022	0.009	24.403	0.003	0.003	0.000	0.000	0.000	0.000
159	A	553	ALA	0	0.002	0.017	23.889	0.004	0.004	0.000	0.000	0.000	0.000
160	A	554	CYS	0	-0.115	-0.054	24.410	0.002	0.002	0.000	0.000	0.000	0.000
161	A	555	PHE	0	0.051	0.033	23.914	0.003	0.003	0.000	0.000	0.000	0.000
162	A	556	THR	0	0.014	-0.009	21.873	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	557	ILE	0	-0.005	0.004	24.141	0.003	0.003	0.000	0.000	0.000	0.000
164	A	558	SER	0	0.013	0.000	22.763	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	559	SER	0	-0.007	-0.018	24.887	0.002	0.002	0.000	0.000	0.000	0.000
166	A	560	LEU	0	0.095	0.047	23.011	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	561	GLY	0	0.011	0.011	27.676	0.000	0.000	0.000	0.000	0.000	0.000
168	A	562	HIS	0	-0.047	-0.034	28.821	0.003	0.003	0.000	0.000	0.000	0.000
169	A	563	ILE	0	0.015	0.022	26.998	0.000	0.000	0.000	0.000	0.000	0.000
170	A	564	GLY	0	-0.036	-0.042	29.564	0.002	0.002	0.000	0.000	0.000	0.000
171	A	565	GLY	0	0.009	0.019	27.738	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	566	THR	0	0.052	0.014	28.200	0.002	0.002	0.000	0.000	0.000	0.000
173	A	567	ALA	0	0.015	0.000	25.490	0.005	0.005	0.000	0.000	0.000	0.000
174	A	568	PHE	0	-0.031	-0.005	20.584	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	569	THR	0	0.043	0.013	17.318	0.007	0.007	0.000	0.000	0.000	0.000
176	A	570	PRO	0	-0.043	-0.003	17.632	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	571	ILE	0	0.017	0.015	11.827	0.008	0.008	0.000	0.000	0.000	0.000
178	A	572	VAL	0	0.041	0.014	15.614	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	573	ASN	0	0.004	0.022	14.931	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	574	ALA	0	0.023	0.024	13.799	0.011	0.011	0.000	0.000	0.000	0.000
181	A	575	PRO	0	-0.047	-0.038	15.889	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	576	GLU	-1	-0.870	-0.903	17.937	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	577	VAL	0	0.038	0.013	18.598	0.001	0.001	0.000	0.000	0.000	0.000
184	A	578	ALA	0	0.020	-0.003	20.335	0.005	0.005	0.000	0.000	0.000	0.000
185	A	579	ILE	0	-0.032	0.004	19.126	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	580	LEU	0	-0.034	-0.008	22.227	0.003	0.003	0.000	0.000	0.000	0.000
187	A	581	GLY	0	0.035	0.014	24.214	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	582	VAL	0	-0.010	-0.005	24.950	0.005	0.005	0.000	0.000	0.000	0.000
189	A	583	SER	0	0.015	0.001	27.265	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	584	LYS	1	0.849	0.921	29.220	0.049	0.049	0.000	0.000	0.000	0.000
191	A	585	ALA	0	0.012	0.010	32.508	0.001	0.001	0.000	0.000	0.000	0.000
192	A	586	SER	0	-0.043	-0.017	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	587	MET	0	-0.012	0.010	37.793	0.001	0.001	0.000	0.000	0.000	0.000
194	A	588	GLN	0	0.008	-0.005	36.394	0.000	0.000	0.000	0.000	0.000	0.000
195	A	589	PRO	0	-0.022	0.014	40.746	0.001	0.001	0.000	0.000	0.000	0.000
196	A	590	VAL	0	0.037	0.000	41.017	0.001	0.001	0.000	0.000	0.000	0.000
197	A	591	TRP	0	-0.034	-0.001	43.501	0.000	0.000	0.000	0.000	0.000	0.000
198	A	592	ASP	-1	-0.774	-0.882	45.954	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	593	GLY	0	-0.019	-0.013	48.403	0.001	0.001	0.000	0.000	0.000	0.000
200	A	594	LYS	1	0.849	0.919	49.896	0.002	0.002	0.000	0.000	0.000	0.000
201	A	595	ALA	0	0.011	-0.001	50.835	0.000	0.000	0.000	0.000	0.000	0.000
202	A	596	PHE	0	-0.012	-0.005	43.770	0.000	0.000	0.000	0.000	0.000	0.000
203	A	597	GLN	0	0.002	-0.008	47.150	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	598	PRO	0	-0.026	-0.006	44.906	0.000	0.000	0.000	0.000	0.000	0.000
205	A	599	ARG	1	0.809	0.880	42.751	0.011	0.011	0.000	0.000	0.000	0.000
206	A	600	LEU	0	-0.002	-0.010	39.558	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	601	MET	0	0.006	0.015	36.371	0.002	0.002	0.000	0.000	0.000	0.000
208	A	602	LEU	0	-0.017	-0.016	32.839	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	603	PRO	0	0.023	0.016	29.630	0.003	0.003	0.000	0.000	0.000	0.000
210	A	604	LEU	0	-0.020	-0.015	28.824	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	605	SER	0	-0.007	-0.020	23.711	0.001	0.001	0.000	0.000	0.000	0.000
212	A	606	LEU	0	-0.002	0.005	23.925	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	607	SER	0	0.018	0.000	18.382	0.007	0.007	0.000	0.000	0.000	0.000
214	A	608	TYR	0	-0.038	-0.032	19.501	0.000	0.000	0.000	0.000	0.000	0.000
215	A	609	ASP	-1	-0.735	-0.861	16.447	0.072	0.072	0.000	0.000	0.000	0.000
216	A	610	HIS	0	-0.078	-0.041	17.061	0.006	0.006	0.000	0.000	0.000	0.000
217	A	611	ARG	1	0.846	0.891	13.370	-0.096	-0.096	0.000	0.000	0.000	0.000
218	A	612	VAL	0	-0.045	-0.007	18.366	0.002	0.002	0.000	0.000	0.000	0.000
219	A	613	ILE	0	-0.031	-0.010	21.022	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	614	ASP	-1	-0.809	-0.913	21.812	0.051	0.051	0.000	0.000	0.000	0.000
221	A	615	GLY	0	0.051	0.014	24.067	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	616	ALA	0	-0.014	-0.011	25.282	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	617	ALA	0	-0.013	0.002	26.772	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	618	ALA	0	0.035	0.015	24.639	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	619	ALA	0	0.014	0.009	26.778	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	620	ARG	1	0.926	0.970	29.406	-0.026	-0.026	0.000	0.000	0.000	0.000
227	A	621	PHE	0	0.025	0.010	28.544	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	622	THR	0	0.022	-0.004	27.967	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	623	LYS	1	0.903	0.951	30.769	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	624	ARG	1	0.769	0.861	34.129	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	625	LEU	0	0.044	0.013	30.918	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	626	GLY	0	0.012	-0.004	34.478	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	627	ASP	-1	-0.849	-0.925	36.049	0.001	0.001	0.000	0.000	0.000	0.000
234	A	628	LEU	0	-0.079	-0.032	36.189	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	629	LEU	0	-0.045	-0.042	34.234	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	630	ALA	0	0.013	0.025	38.804	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	631	ASP	-1	-0.805	-0.865	41.555	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	632	ILE	0	0.009	0.005	39.417	0.001	0.001	0.000	0.000	0.000	0.000
239	A	633	ARG	1	0.831	0.874	42.732	0.006	0.006	0.000	0.000	0.000	0.000
240	A	634	ALA	0	-0.003	0.002	42.605	0.001	0.001	0.000	0.000	0.000	0.000
241	A	635	ILE	0	-0.047	-0.025	39.014	0.001	0.001	0.000	0.000	0.000	0.000
242	A	636	LEU	0	-0.077	-0.034	42.605	0.000	0.000	0.000	0.000	0.000	0.000
243	A	637	LEU	0	-0.012	0.013	45.333	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)