FMO DATABASE

FMODB ID: 5JJ6Z

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	OptAll
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	-2776849.253454
FMO2-HF: Nuclear repulsion	2685726.27799
FMO2-HF: Total energy	-91122.975465
FMO2-MP2: Total energy	-91390.518069

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.
-4.232	-0.836	2.294	-1.697	-3.991	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 : -0.009 / q_NPA : -0.019

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	-0.011	0.014	3.582	-2.071	-0.296	0.026	-0.787	-1.013	0.000
4	A	398	ILE	0	0.016	-0.002	4.951	0.419	0.542	-0.001	-0.006	-0.116	0.000
5	A	399	PRO	0	-0.010	-0.007	7.777	0.086	0.086	0.000	0.000	0.000	0.000
6	A	400	PRO	0	0.000	0.010	11.040	0.029	0.029	0.000	0.000	0.000	0.000
7	A	401	VAL	0	0.004	-0.009	13.423	0.042	0.042	0.000	0.000	0.000	0.000
8	A	402	ASP	-1	-0.830	-0.896	16.686	-0.198	-0.198	0.000	0.000	0.000	0.000
9	A	403	PHE	0	0.022	-0.018	15.185	0.017	0.017	0.000	0.000	0.000	0.000
10	A	404	ALA	0	0.080	0.054	21.062	0.015	0.015	0.000	0.000	0.000	0.000
11	A	405	LYS	1	0.785	0.881	22.420	0.198	0.198	0.000	0.000	0.000	0.000
12	A	406	TYR	0	-0.072	-0.036	21.055	0.004	0.004	0.000	0.000	0.000	0.000
13	A	407	GLY	0	-0.021	-0.004	25.733	0.009	0.009	0.000	0.000	0.000	0.000
14	A	408	GLU	-1	-0.892	-0.945	26.588	-0.134	-0.134	0.000	0.000	0.000	0.000
15	A	409	ILE	0	-0.091	-0.043	21.949	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	410	GLU	-1	-0.933	-0.959	23.650	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	411	GLU	-1	-0.974	-0.980	19.744	-0.250	-0.250	0.000	0.000	0.000	0.000
18	A	412	VAL	0	0.012	0.004	20.428	0.014	0.014	0.000	0.000	0.000	0.000
19	A	413	PRO	0	-0.041	-0.028	19.315	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	414	MET	0	0.017	0.015	12.779	0.000	0.000	0.000	0.000	0.000	0.000
21	A	415	THR	0	-0.014	-0.033	18.063	0.001	0.001	0.000	0.000	0.000	0.000
22	A	416	ARG	1	0.942	0.942	17.768	0.162	0.162	0.000	0.000	0.000	0.000
23	A	417	LEU	0	-0.006	0.013	17.332	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	418	MET	0	0.045	0.032	16.247	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	419	GLN	0	0.045	0.038	13.267	0.010	0.010	0.000	0.000	0.000	0.000
26	A	420	ILE	0	-0.001	0.014	12.471	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	421	GLY	0	0.023	0.011	13.493	0.002	0.002	0.000	0.000	0.000	0.000
28	A	422	ALA	0	0.018	0.007	10.355	0.005	0.005	0.000	0.000	0.000	0.000
29	A	423	THR	0	-0.032	-0.031	8.724	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	424	ASN	0	0.016	0.001	9.302	0.002	0.002	0.000	0.000	0.000	0.000
31	A	425	LEU	0	0.023	0.024	11.219	0.018	0.018	0.000	0.000	0.000	0.000
32	A	426	HIS	0	0.059	0.023	2.131	-1.510	-1.046	1.612	-0.605	-1.471	0.005
33	A	427	ARG	1	0.880	0.937	6.709	0.158	0.158	0.000	0.000	0.000	0.000
34	A	428	SER	0	0.002	-0.016	8.554	0.035	0.035	0.000	0.000	0.000	0.000
35	A	429	TRP	0	-0.035	-0.016	6.267	0.057	0.057	0.000	0.000	0.000	0.000
36	A	430	LEU	0	-0.018	-0.004	2.495	-1.222	-0.188	0.657	-0.299	-1.391	-0.002
37	A	431	ASN	0	-0.098	-0.048	6.385	0.142	0.142	0.000	0.000	0.000	0.000
38	A	432	VAL	0	-0.041	-0.007	9.802	0.038	0.038	0.000	0.000	0.000	0.000
39	A	433	PRO	0	0.009	0.021	11.480	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	434	HIS	0	-0.002	-0.001	11.905	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	435	VAL	0	0.001	0.015	14.825	0.001	0.001	0.000	0.000	0.000	0.000
42	A	436	THR	0	-0.034	-0.031	18.217	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	437	GLN	0	-0.042	-0.009	20.906	0.005	0.005	0.000	0.000	0.000	0.000
44	A	438	PHE	0	-0.014	-0.018	21.793	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	439	GLU	-1	-0.821	-0.899	26.722	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	440	SER	0	-0.068	-0.044	30.410	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	441	ALA	0	0.037	0.039	33.569	0.003	0.003	0.000	0.000	0.000	0.000
48	A	442	ASP	-1	-0.745	-0.842	36.229	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	443	ILE	0	0.013	0.003	37.165	0.001	0.001	0.000	0.000	0.000	0.000
50	A	444	THR	0	-0.042	-0.046	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	445	GLU	-1	-0.781	-0.882	43.676	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	446	LEU	0	-0.019	-0.006	39.261	0.000	0.000	0.000	0.000	0.000	0.000
53	A	447	GLU	-1	-0.826	-0.894	40.899	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	448	ALA	0	0.016	0.012	43.074	0.000	0.000	0.000	0.000	0.000	0.000
55	A	449	PHE	0	-0.003	-0.004	44.194	0.000	0.000	0.000	0.000	0.000	0.000
56	A	450	ARG	1	0.775	0.861	40.024	0.027	0.027	0.000	0.000	0.000	0.000
57	A	451	VAL	0	-0.019	-0.011	44.400	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	452	ALA	0	0.005	0.009	46.702	0.000	0.000	0.000	0.000	0.000	0.000
59	A	453	GLN	0	-0.019	-0.013	46.358	0.000	0.000	0.000	0.000	0.000	0.000
60	A	454	LYS	1	0.769	0.891	44.460	0.025	0.025	0.000	0.000	0.000	0.000
61	A	455	ALA	0	0.047	0.014	47.537	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	456	VAL	0	0.000	0.001	49.300	0.000	0.000	0.000	0.000	0.000	0.000
63	A	457	ALA	0	-0.001	-0.009	44.889	0.000	0.000	0.000	0.000	0.000	0.000
64	A	458	GLU	-1	-0.854	-0.929	46.318	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	459	LYS	1	0.920	0.963	48.431	0.015	0.015	0.000	0.000	0.000	0.000
66	A	460	ALA	0	-0.029	0.002	47.126	0.001	0.001	0.000	0.000	0.000	0.000
67	A	461	GLY	0	-0.001	0.012	46.687	0.000	0.000	0.000	0.000	0.000	0.000
68	A	462	VAL	0	-0.016	-0.004	42.049	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	463	LYS	1	0.983	0.978	40.742	0.033	0.033	0.000	0.000	0.000	0.000
70	A	464	LEU	0	0.026	0.028	39.966	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	465	THR	0	0.009	0.003	36.452	0.000	0.000	0.000	0.000	0.000	0.000
72	A	466	VAL	0	0.097	0.024	33.769	0.002	0.002	0.000	0.000	0.000	0.000
73	A	467	LEU	0	0.025	0.030	29.962	0.002	0.002	0.000	0.000	0.000	0.000
74	A	468	PRO	0	0.020	-0.002	33.807	0.001	0.001	0.000	0.000	0.000	0.000
75	A	469	LEU	0	0.002	0.000	36.221	0.002	0.002	0.000	0.000	0.000	0.000
76	A	470	LEU	0	0.038	0.020	31.287	0.002	0.002	0.000	0.000	0.000	0.000
77	A	471	LEU	0	0.010	0.018	30.597	0.002	0.002	0.000	0.000	0.000	0.000
78	A	472	LYS	1	0.815	0.887	33.208	0.013	0.013	0.000	0.000	0.000	0.000
79	A	473	ALA	0	0.036	0.017	34.995	0.002	0.002	0.000	0.000	0.000	0.000
80	A	474	CYS	0	-0.010	-0.012	30.293	0.002	0.002	0.000	0.000	0.000	0.000
81	A	475	ALA	0	-0.027	-0.022	32.329	0.003	0.003	0.000	0.000	0.000	0.000
82	A	476	TYR	0	-0.038	-0.006	33.865	0.002	0.002	0.000	0.000	0.000	0.000
83	A	477	LEU	0	0.059	0.023	31.727	0.003	0.003	0.000	0.000	0.000	0.000
84	A	478	LEU	0	-0.052	-0.023	28.348	0.003	0.003	0.000	0.000	0.000	0.000
85	A	479	LYS	1	0.811	0.898	31.862	0.001	0.001	0.000	0.000	0.000	0.000
86	A	480	GLU	-1	-0.818	-0.862	35.127	0.006	0.006	0.000	0.000	0.000	0.000
87	A	481	LEU	0	-0.007	-0.003	30.765	0.003	0.003	0.000	0.000	0.000	0.000
88	A	482	PRO	0	0.009	-0.002	30.217	0.000	0.000	0.000	0.000	0.000	0.000
89	A	483	ASP	-1	-0.828	-0.905	26.747	0.034	0.034	0.000	0.000	0.000	0.000
90	A	484	PHE	0	0.045	0.023	25.394	0.002	0.002	0.000	0.000	0.000	0.000
91	A	485	ASN	0	-0.031	-0.008	25.980	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	486	SER	0	-0.046	-0.044	24.843	0.003	0.003	0.000	0.000	0.000	0.000
93	A	487	SER	0	0.008	-0.023	21.473	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	488	LEU	0	0.002	0.018	16.769	0.003	0.003	0.000	0.000	0.000	0.000
95	A	489	ALA	0	-0.006	-0.002	20.154	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	490	PRO	0	0.020	-0.010	18.511	0.011	0.011	0.000	0.000	0.000	0.000
97	A	491	SER	0	0.004	0.013	18.589	0.013	0.013	0.000	0.000	0.000	0.000
98	A	492	GLY	0	0.012	0.012	18.434	0.015	0.015	0.000	0.000	0.000	0.000
99	A	493	GLN	0	-0.044	-0.028	19.131	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	494	ALA	0	0.001	0.006	22.801	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	495	LEU	0	0.040	0.022	23.210	0.001	0.001	0.000	0.000	0.000	0.000
102	A	496	ILE	0	-0.010	-0.009	23.716	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	497	ARG	1	0.854	0.906	26.470	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	498	LYS	1	0.818	0.939	23.301	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	499	LYS	1	0.961	0.968	30.020	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	500	TYR	0	0.020	0.018	28.251	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	501	VAL	0	0.027	0.001	31.232	0.001	0.001	0.000	0.000	0.000	0.000
108	A	502	HIS	0	-0.002	0.009	28.774	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	503	ILE	0	-0.007	-0.001	27.517	0.001	0.001	0.000	0.000	0.000	0.000
110	A	504	GLY	0	0.052	0.032	24.856	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	505	PHE	0	-0.050	-0.035	25.929	0.002	0.002	0.000	0.000	0.000	0.000
112	A	506	ALA	0	0.025	0.010	23.062	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	507	VAL	0	-0.045	-0.023	24.519	0.004	0.004	0.000	0.000	0.000	0.000
114	A	508	ASP	-1	-0.887	-0.939	22.623	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	509	THR	0	-0.082	-0.054	24.224	0.008	0.008	0.000	0.000	0.000	0.000
116	A	510	PRO	0	0.029	-0.002	24.375	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	511	ASP	-1	-0.778	-0.854	23.533	-0.104	-0.104	0.000	0.000	0.000	0.000
118	A	512	GLY	0	0.026	0.012	20.416	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	513	LEU	0	-0.005	0.019	18.376	0.011	0.011	0.000	0.000	0.000	0.000
120	A	514	LEU	0	-0.028	-0.011	20.585	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	515	VAL	0	0.013	-0.007	20.708	0.002	0.002	0.000	0.000	0.000	0.000
122	A	516	PRO	0	0.029	0.021	23.780	0.003	0.003	0.000	0.000	0.000	0.000
123	A	517	VAL	0	-0.037	-0.016	25.608	0.002	0.002	0.000	0.000	0.000	0.000
124	A	518	ILE	0	0.001	0.022	28.257	0.002	0.002	0.000	0.000	0.000	0.000
125	A	519	ARG	1	0.817	0.871	28.851	0.027	0.027	0.000	0.000	0.000	0.000
126	A	520	ASN	0	0.001	-0.017	32.978	0.000	0.000	0.000	0.000	0.000	0.000
127	A	521	VAL	0	0.049	0.031	32.074	0.000	0.000	0.000	0.000	0.000	0.000
128	A	522	ASP	-1	-0.789	-0.891	35.255	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	523	GLN	0	-0.050	-0.024	37.288	0.000	0.000	0.000	0.000	0.000	0.000
130	A	524	LYS	1	0.797	0.900	35.898	0.019	0.019	0.000	0.000	0.000	0.000
131	A	525	SER	0	0.011	-0.014	40.352	0.000	0.000	0.000	0.000	0.000	0.000
132	A	526	LEU	0	0.054	0.008	39.455	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	527	LEU	0	0.030	0.016	40.529	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	528	GLN	0	0.061	0.056	40.733	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	529	LEU	0	0.019	0.015	35.352	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	530	ALA	0	-0.025	-0.012	36.668	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	531	ALA	0	0.007	0.006	38.165	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	532	GLU	-1	-0.818	-0.893	34.856	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	533	ALA	0	0.017	0.005	33.308	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	534	ALA	0	0.007	0.005	33.485	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	535	GLU	-1	-0.865	-0.917	35.262	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	536	LEU	0	0.045	0.006	31.228	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	537	ALA	0	0.016	0.013	30.578	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	538	GLU	-1	-0.814	-0.900	31.349	-0.054	-0.054	0.000	0.000	0.000	0.000
145	A	539	LYS	1	0.808	0.901	32.260	0.035	0.035	0.000	0.000	0.000	0.000
146	A	540	ALA	0	-0.016	-0.002	27.487	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	541	ARG	1	0.883	0.921	28.796	0.053	0.053	0.000	0.000	0.000	0.000
148	A	542	SER	0	-0.087	-0.052	30.261	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	543	LYS	1	0.796	0.875	27.789	0.087	0.087	0.000	0.000	0.000	0.000
150	A	544	LYS	1	0.935	0.969	29.979	0.050	0.050	0.000	0.000	0.000	0.000
151	A	545	LEU	0	-0.003	0.014	27.089	0.005	0.005	0.000	0.000	0.000	0.000
152	A	546	GLY	0	0.017	0.008	28.697	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	547	ALA	0	0.048	0.000	25.726	0.001	0.001	0.000	0.000	0.000	0.000
154	A	548	ASP	-1	-0.824	-0.870	26.616	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	549	ALA	0	0.023	0.010	28.314	0.002	0.002	0.000	0.000	0.000	0.000
156	A	550	MET	0	-0.013	0.015	23.101	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	551	GLN	0	-0.037	-0.028	23.555	0.000	0.000	0.000	0.000	0.000	0.000
158	A	552	GLY	0	0.021	0.004	24.670	0.003	0.003	0.000	0.000	0.000	0.000
159	A	553	ALA	0	-0.008	0.006	23.546	0.004	0.004	0.000	0.000	0.000	0.000
160	A	554	CYS	0	-0.099	-0.047	24.437	0.004	0.004	0.000	0.000	0.000	0.000
161	A	555	PHE	0	0.030	0.027	23.576	0.003	0.003	0.000	0.000	0.000	0.000
162	A	556	THR	0	0.017	-0.010	21.830	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	557	ILE	0	-0.023	-0.005	23.984	0.002	0.002	0.000	0.000	0.000	0.000
164	A	558	SER	0	0.002	-0.007	22.615	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	559	SER	0	0.012	-0.007	24.727	0.003	0.003	0.000	0.000	0.000	0.000
166	A	560	LEU	0	0.076	0.041	22.820	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	561	GLY	0	0.025	0.021	27.452	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	562	HIS	0	-0.045	-0.024	28.534	0.003	0.003	0.000	0.000	0.000	0.000
169	A	563	ILE	0	0.057	0.033	27.028	0.001	0.001	0.000	0.000	0.000	0.000
170	A	564	GLY	0	-0.035	-0.025	29.631	0.003	0.003	0.000	0.000	0.000	0.000
171	A	565	GLY	0	0.036	0.035	27.367	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	566	THR	0	0.025	-0.003	27.710	0.003	0.003	0.000	0.000	0.000	0.000
173	A	567	ALA	0	0.034	0.007	25.439	0.005	0.005	0.000	0.000	0.000	0.000
174	A	568	PHE	0	-0.037	-0.012	20.622	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	569	THR	0	0.052	0.014	17.072	0.008	0.008	0.000	0.000	0.000	0.000
176	A	570	PRO	0	-0.041	-0.002	17.162	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	571	ILE	0	0.043	0.024	11.368	0.009	0.009	0.000	0.000	0.000	0.000
178	A	572	VAL	0	0.020	0.007	15.245	0.001	0.001	0.000	0.000	0.000	0.000
179	A	573	ASN	0	0.001	0.007	14.972	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	574	ALA	0	-0.008	0.016	13.864	0.009	0.009	0.000	0.000	0.000	0.000
181	A	575	PRO	0	-0.027	-0.018	15.820	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	576	GLU	-1	-0.824	-0.890	18.188	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	577	VAL	0	0.017	0.007	18.578	0.002	0.002	0.000	0.000	0.000	0.000
184	A	578	ALA	0	0.003	-0.016	20.224	0.004	0.004	0.000	0.000	0.000	0.000
185	A	579	ILE	0	-0.027	0.002	18.823	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	580	LEU	0	-0.024	-0.006	21.992	0.001	0.001	0.000	0.000	0.000	0.000
187	A	581	GLY	0	0.034	0.016	24.034	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	582	VAL	0	-0.018	-0.010	24.707	0.005	0.005	0.000	0.000	0.000	0.000
189	A	583	SER	0	0.020	0.007	27.322	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	584	LYS	1	0.811	0.892	29.207	0.053	0.053	0.000	0.000	0.000	0.000
191	A	585	ALA	0	-0.008	-0.003	32.514	0.001	0.001	0.000	0.000	0.000	0.000
192	A	586	SER	0	-0.030	-0.017	35.049	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	587	MET	0	-0.050	-0.012	37.588	0.001	0.001	0.000	0.000	0.000	0.000
194	A	588	GLN	0	0.005	-0.002	36.565	0.000	0.000	0.000	0.000	0.000	0.000
195	A	589	PRO	0	-0.009	0.011	40.725	0.001	0.001	0.000	0.000	0.000	0.000
196	A	590	VAL	0	0.026	0.002	41.048	0.000	0.000	0.000	0.000	0.000	0.000
197	A	591	TRP	0	-0.046	-0.012	43.412	0.000	0.000	0.000	0.000	0.000	0.000
198	A	592	ASP	-1	-0.795	-0.886	45.604	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	593	GLY	0	0.006	0.002	48.143	0.001	0.001	0.000	0.000	0.000	0.000
200	A	594	LYS	1	0.840	0.912	49.809	0.005	0.005	0.000	0.000	0.000	0.000
201	A	595	ALA	0	0.011	0.000	50.740	0.000	0.000	0.000	0.000	0.000	0.000
202	A	596	PHE	0	0.014	0.001	43.579	0.000	0.000	0.000	0.000	0.000	0.000
203	A	597	GLN	0	-0.010	-0.008	47.404	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	598	PRO	0	-0.023	0.002	45.110	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	599	ARG	1	0.774	0.848	42.745	0.014	0.014	0.000	0.000	0.000	0.000
206	A	600	LEU	0	0.034	0.007	39.443	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	601	MET	0	0.010	0.021	36.058	0.001	0.001	0.000	0.000	0.000	0.000
208	A	602	LEU	0	0.021	0.002	32.783	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	603	PRO	0	0.017	0.014	29.999	0.003	0.003	0.000	0.000	0.000	0.000
210	A	604	LEU	0	-0.030	-0.021	28.548	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	605	SER	0	-0.030	-0.038	23.489	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	606	LEU	0	0.010	0.027	23.646	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	607	SER	0	0.008	0.002	18.410	0.006	0.006	0.000	0.000	0.000	0.000
214	A	608	TYR	0	-0.012	-0.018	19.444	0.001	0.001	0.000	0.000	0.000	0.000
215	A	609	ASP	-1	-0.716	-0.854	16.108	0.065	0.065	0.000	0.000	0.000	0.000
216	A	610	HIS	0	-0.050	-0.025	16.846	0.006	0.006	0.000	0.000	0.000	0.000
217	A	611	ARG	1	0.836	0.889	13.252	-0.089	-0.089	0.000	0.000	0.000	0.000
218	A	612	VAL	0	-0.064	-0.029	18.095	0.003	0.003	0.000	0.000	0.000	0.000
219	A	613	ILE	0	-0.021	0.007	21.001	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	614	ASP	-1	-0.798	-0.906	21.697	0.044	0.044	0.000	0.000	0.000	0.000
221	A	615	GLY	0	0.062	0.026	24.062	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	616	ALA	0	-0.024	-0.007	25.503	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	617	ALA	0	0.020	0.015	26.691	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	618	ALA	0	0.015	0.002	24.472	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	619	ALA	0	0.044	0.017	26.567	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	620	ARG	1	0.826	0.929	29.254	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	621	PHE	0	0.048	0.018	28.375	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	622	THR	0	-0.037	-0.036	27.781	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	623	LYS	1	0.932	0.955	30.588	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	624	ARG	1	0.736	0.833	33.807	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	625	LEU	0	0.029	0.003	30.532	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	626	GLY	0	0.023	0.000	34.134	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	627	ASP	-1	-0.823	-0.899	35.940	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	628	LEU	0	-0.074	-0.039	35.923	0.000	0.000	0.000	0.000	0.000	0.000
235	A	629	LEU	0	-0.052	-0.028	34.192	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	630	ALA	0	0.011	0.014	38.696	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	631	ASP	-1	-0.825	-0.888	41.361	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	632	ILE	0	0.025	0.018	39.514	0.001	0.001	0.000	0.000	0.000	0.000
239	A	633	ARG	1	0.822	0.872	42.351	0.008	0.008	0.000	0.000	0.000	0.000
240	A	634	ALA	0	0.003	0.008	42.177	0.001	0.001	0.000	0.000	0.000	0.000
241	A	635	ILE	0	-0.030	-0.011	38.794	0.001	0.001	0.000	0.000	0.000	0.000
242	A	636	LEU	0	-0.062	-0.025	42.170	0.000	0.000	0.000	0.000	0.000	0.000
243	A	637	LEU	0	-0.022	0.005	44.699	0.001	0.001	0.000	0.000	0.000	0.000

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