FMO DATABASE

FMODB ID: 2KZJR

Calculation Name: 3HR0-A-Xray312

Preferred Name: Conserved oligomeric Golgi complex subunit 4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3HR0

Chain ID: A

ChEMBL ID: CHEMBL4105733

UniProt ID: Q9H9E3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2955093.427924
FMO2-HF: Nuclear repulsion	2855660.02638
FMO2-HF: Total energy	-99433.401544
FMO2-MP2: Total energy	-99724.75315

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:535:ACE )

Summations of interaction energy for fragment #1(A:535:ACE )

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.
-1.291	0.941	-0.009	-1.147	-1.076	-0.006

Interaction energy analysis for fragmet #1(A:535:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.012

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	537	THR	0	0.051	0.041	3.802	-0.953	1.279	-0.009	-1.147	-1.076	-0.006
4	A	538	ASP	-1	-0.804	-0.884	5.042	0.080	0.080	0.000	0.000	0.000	0.000
5	A	539	GLU	-1	-0.904	-0.952	4.921	-1.489	-1.489	0.000	0.000	0.000	0.000
6	A	540	ALA	0	0.051	0.024	6.686	0.250	0.250	0.000	0.000	0.000	0.000
7	A	541	LYS	1	0.803	0.896	9.006	0.247	0.247	0.000	0.000	0.000	0.000
8	A	542	MET	0	0.003	0.001	9.776	0.090	0.090	0.000	0.000	0.000	0.000
9	A	543	SER	0	0.009	0.018	10.630	0.100	0.100	0.000	0.000	0.000	0.000
10	A	544	PHE	0	0.008	0.013	12.455	0.067	0.067	0.000	0.000	0.000	0.000
11	A	545	LEU	0	0.010	0.004	14.406	0.046	0.046	0.000	0.000	0.000	0.000
12	A	546	VAL	0	0.022	0.015	14.693	0.034	0.034	0.000	0.000	0.000	0.000
13	A	547	THR	0	-0.038	-0.032	16.046	0.027	0.027	0.000	0.000	0.000	0.000
14	A	548	LEU	0	-0.016	-0.008	18.448	0.023	0.023	0.000	0.000	0.000	0.000
15	A	549	ASN	0	0.042	0.020	19.772	0.028	0.028	0.000	0.000	0.000	0.000
16	A	550	ASN	0	-0.030	-0.017	20.950	0.012	0.012	0.000	0.000	0.000	0.000
17	A	551	VAL	0	0.021	0.012	22.651	0.011	0.011	0.000	0.000	0.000	0.000
18	A	552	GLU	-1	-0.843	-0.933	24.443	-0.059	-0.059	0.000	0.000	0.000	0.000
19	A	553	VAL	0	0.005	0.020	25.079	0.008	0.008	0.000	0.000	0.000	0.000
20	A	554	CYS	0	-0.064	-0.037	26.267	0.007	0.007	0.000	0.000	0.000	0.000
21	A	555	SER	0	-0.051	-0.030	28.798	0.006	0.006	0.000	0.000	0.000	0.000
22	A	556	GLU	-1	-0.903	-0.953	29.638	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	557	ASN	0	-0.018	-0.019	31.586	0.009	0.009	0.000	0.000	0.000	0.000
24	A	558	ILE	0	0.028	0.021	32.104	0.004	0.004	0.000	0.000	0.000	0.000
25	A	559	SER	0	0.001	0.008	34.886	0.005	0.005	0.000	0.000	0.000	0.000
26	A	560	THR	0	-0.093	-0.045	35.957	0.004	0.004	0.000	0.000	0.000	0.000
27	A	561	LEU	0	0.006	0.001	36.103	0.003	0.003	0.000	0.000	0.000	0.000
28	A	562	LYS	1	0.931	0.969	39.152	0.040	0.040	0.000	0.000	0.000	0.000
29	A	563	LYS	1	0.944	0.975	40.942	0.031	0.031	0.000	0.000	0.000	0.000
30	A	564	THR	0	-0.029	-0.023	41.702	0.003	0.003	0.000	0.000	0.000	0.000
31	A	565	LEU	0	0.034	0.017	41.787	0.002	0.002	0.000	0.000	0.000	0.000
32	A	566	GLU	-1	-0.859	-0.938	45.115	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	567	SER	0	-0.078	-0.034	47.088	0.002	0.002	0.000	0.000	0.000	0.000
34	A	568	ASP	-1	-0.921	-0.963	46.978	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	569	CYS	0	-0.039	-0.002	49.350	0.001	0.001	0.000	0.000	0.000	0.000
36	A	570	THR	0	0.007	-0.001	51.227	0.002	0.002	0.000	0.000	0.000	0.000
37	A	571	LYS	1	0.946	0.967	52.595	0.025	0.025	0.000	0.000	0.000	0.000
38	A	572	LEU	0	-0.058	-0.009	52.703	0.001	0.001	0.000	0.000	0.000	0.000
39	A	573	PHE	0	0.018	0.017	53.659	0.000	0.000	0.000	0.000	0.000	0.000
40	A	574	SER	0	-0.084	-0.048	57.668	0.001	0.001	0.000	0.000	0.000	0.000
41	A	575	GLN	0	-0.050	-0.035	59.330	0.001	0.001	0.000	0.000	0.000	0.000
42	A	576	GLY	0	0.006	0.010	62.171	0.000	0.000	0.000	0.000	0.000	0.000
43	A	577	ILE	0	-0.016	0.004	60.223	0.000	0.000	0.000	0.000	0.000	0.000
44	A	578	GLY	0	0.027	0.007	58.920	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	579	GLY	0	-0.005	-0.009	59.219	0.001	0.001	0.000	0.000	0.000	0.000
46	A	580	GLU	-1	-0.908	-0.965	58.364	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	581	GLN	0	0.057	0.013	56.163	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	582	ALA	0	-0.042	-0.016	54.274	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	583	GLN	0	0.022	0.017	53.367	0.000	0.000	0.000	0.000	0.000	0.000
50	A	584	ALA	0	0.053	0.033	53.245	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	585	LYS	1	0.906	0.946	50.461	0.030	0.030	0.000	0.000	0.000	0.000
52	A	586	PHE	0	0.015	0.015	46.882	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.833	-0.926	48.320	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	588	SER	0	-0.031	-0.019	47.040	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	589	CYS	0	-0.054	-0.027	44.817	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	590	LEU	0	-0.001	0.003	43.566	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	591	SER	0	-0.001	-0.002	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	592	ASP	-1	-0.915	-0.959	41.534	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	593	LEU	0	-0.031	-0.021	38.276	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	594	ALA	0	-0.015	-0.014	38.651	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	595	ALA	0	-0.010	0.003	39.007	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	596	VAL	0	-0.020	-0.016	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	597	SER	0	0.021	0.009	34.332	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	598	ASN	0	-0.014	-0.004	34.100	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	599	LYS	1	0.934	0.970	33.057	0.064	0.064	0.000	0.000	0.000	0.000
66	A	600	PHE	0	0.020	0.007	28.584	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	601	ARG	1	0.916	0.964	28.419	0.056	0.056	0.000	0.000	0.000	0.000
68	A	602	ASP	-1	-0.929	-0.962	29.443	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	603	LEU	0	0.033	0.024	25.024	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	604	LEU	0	-0.023	-0.002	24.517	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	605	GLN	0	-0.007	-0.011	24.482	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	606	GLU	-1	-0.887	-0.939	24.950	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	607	GLY	0	0.045	0.017	21.915	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	608	LEU	0	-0.017	-0.022	20.220	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	609	THR	0	-0.078	-0.035	20.927	0.004	0.004	0.000	0.000	0.000	0.000
76	A	610	GLU	-1	-0.878	-0.934	20.518	-0.141	-0.141	0.000	0.000	0.000	0.000
77	A	611	LEU	0	-0.008	0.004	14.220	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	612	ASN	0	0.016	-0.010	16.802	0.004	0.004	0.000	0.000	0.000	0.000
79	A	613	SER	0	-0.042	-0.029	18.460	0.015	0.015	0.000	0.000	0.000	0.000
80	A	614	THR	0	-0.031	-0.013	14.523	0.007	0.007	0.000	0.000	0.000	0.000
81	A	615	ALA	0	-0.023	-0.019	12.389	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	616	ILE	0	-0.021	0.001	13.335	0.033	0.033	0.000	0.000	0.000	0.000
83	A	617	LYS	1	0.967	0.986	15.900	0.069	0.069	0.000	0.000	0.000	0.000
84	A	618	PRO	0	-0.032	-0.013	13.936	0.026	0.026	0.000	0.000	0.000	0.000
85	A	619	GLN	0	-0.055	-0.022	12.029	0.071	0.071	0.000	0.000	0.000	0.000
86	A	620	VAL	0	0.037	0.011	14.729	0.022	0.022	0.000	0.000	0.000	0.000
87	A	621	GLN	0	-0.062	-0.040	18.299	0.003	0.003	0.000	0.000	0.000	0.000
88	A	622	PRO	0	-0.033	-0.015	16.071	0.003	0.003	0.000	0.000	0.000	0.000
89	A	623	TRP	0	0.042	0.019	13.906	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	624	ILE	0	0.029	0.029	20.031	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	625	ASN	0	-0.004	-0.022	22.272	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	626	SER	0	-0.023	-0.009	21.460	0.002	0.002	0.000	0.000	0.000	0.000
93	A	627	PHE	0	-0.007	0.006	24.048	0.000	0.000	0.000	0.000	0.000	0.000
94	A	628	PHE	0	-0.039	-0.025	27.252	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	629	SER	0	-0.060	-0.023	26.516	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	630	VAL	0	0.003	0.026	27.713	0.003	0.003	0.000	0.000	0.000	0.000
97	A	631	SER	0	0.010	0.018	30.352	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	632	HIS	1	0.824	0.891	31.341	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	633	ASN	0	0.007	-0.001	36.171	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	634	ILE	0	-0.002	0.012	36.783	0.001	0.001	0.000	0.000	0.000	0.000
101	A	635	GLU	-1	-0.909	-0.945	40.065	0.028	0.028	0.000	0.000	0.000	0.000
102	A	636	GLU	-1	-0.921	-0.999	41.216	0.035	0.035	0.000	0.000	0.000	0.000
103	A	637	GLU	-1	-0.980	-0.958	40.517	0.043	0.043	0.000	0.000	0.000	0.000
104	A	638	GLU	-1	-0.758	-0.897	37.016	0.042	0.042	0.000	0.000	0.000	0.000
105	A	639	PHE	0	-0.050	-0.028	36.845	0.003	0.003	0.000	0.000	0.000	0.000
106	A	640	ASN	0	-0.020	-0.031	37.500	0.002	0.002	0.000	0.000	0.000	0.000
107	A	641	ASP	-1	-0.909	-0.941	34.995	0.057	0.057	0.000	0.000	0.000	0.000
108	A	642	TYR	0	-0.127	-0.096	32.845	0.006	0.006	0.000	0.000	0.000	0.000
109	A	643	GLU	-1	-0.965	-0.979	33.000	0.051	0.051	0.000	0.000	0.000	0.000
110	A	644	ALA	0	-0.068	-0.019	34.249	0.002	0.002	0.000	0.000	0.000	0.000
111	A	645	ASN	0	-0.082	-0.051	29.821	0.011	0.011	0.000	0.000	0.000	0.000
112	A	646	ASP	-1	-0.793	-0.900	27.825	0.070	0.070	0.000	0.000	0.000	0.000
113	A	647	PRO	0	-0.026	0.003	27.735	0.008	0.008	0.000	0.000	0.000	0.000
114	A	648	TRP	0	-0.064	-0.045	24.009	0.001	0.001	0.000	0.000	0.000	0.000
115	A	649	VAL	0	-0.024	-0.012	24.580	0.006	0.006	0.000	0.000	0.000	0.000
116	A	650	GLN	0	0.043	0.015	25.026	0.004	0.004	0.000	0.000	0.000	0.000
117	A	651	GLN	0	0.023	0.019	18.254	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	652	PHE	0	-0.023	-0.015	20.278	0.007	0.007	0.000	0.000	0.000	0.000
119	A	653	ILE	0	0.002	-0.010	20.662	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	654	LEU	0	0.014	0.020	19.253	0.001	0.001	0.000	0.000	0.000	0.000
121	A	655	ASN	0	-0.021	-0.007	16.421	0.030	0.030	0.000	0.000	0.000	0.000
122	A	656	LEU	0	-0.062	-0.038	16.282	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	657	GLU	-1	-0.877	-0.948	18.196	0.075	0.075	0.000	0.000	0.000	0.000
124	A	658	GLN	0	-0.028	0.001	11.117	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	659	GLN	0	0.044	0.028	11.175	-0.059	-0.059	0.000	0.000	0.000	0.000
126	A	660	MET	0	-0.012	-0.007	15.103	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	661	ALA	0	0.008	0.001	17.117	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	662	GLH	0	-0.049	-0.050	9.258	0.000	0.000	0.000	0.000	0.000	0.000
129	A	663	PHE	0	-0.003	-0.030	13.623	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	664	LYS	1	0.936	0.966	16.998	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	665	ALA	0	-0.030	-0.008	16.820	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	666	SER	0	-0.032	-0.016	15.491	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	667	LEU	0	-0.061	-0.013	17.277	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	668	SER	0	0.027	0.013	20.412	0.015	0.015	0.000	0.000	0.000	0.000
135	A	669	PRO	0	0.029	-0.012	24.014	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	670	VAL	0	0.073	0.053	26.333	0.002	0.002	0.000	0.000	0.000	0.000
137	A	671	ILE	0	0.008	0.006	21.069	0.000	0.000	0.000	0.000	0.000	0.000
138	A	672	TYR	0	-0.023	-0.014	20.514	0.001	0.001	0.000	0.000	0.000	0.000
139	A	673	ASP	-1	-0.860	-0.938	22.710	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	674	SER	0	-0.073	-0.024	25.003	0.004	0.004	0.000	0.000	0.000	0.000
141	A	675	LEU	0	-0.005	-0.003	17.685	0.001	0.001	0.000	0.000	0.000	0.000
142	A	676	THR	0	0.049	0.011	21.728	0.003	0.003	0.000	0.000	0.000	0.000
143	A	677	GLY	0	-0.011	0.002	23.439	0.007	0.007	0.000	0.000	0.000	0.000
144	A	678	LEU	0	-0.012	-0.005	23.223	0.004	0.004	0.000	0.000	0.000	0.000
145	A	679	MET	0	0.000	0.010	18.205	0.001	0.001	0.000	0.000	0.000	0.000
146	A	680	THR	0	-0.005	-0.004	22.678	0.009	0.009	0.000	0.000	0.000	0.000
147	A	681	SER	0	-0.026	-0.030	25.901	0.004	0.004	0.000	0.000	0.000	0.000
148	A	682	LEU	0	-0.012	0.010	20.496	0.002	0.002	0.000	0.000	0.000	0.000
149	A	683	VAL	0	0.019	0.008	22.810	0.004	0.004	0.000	0.000	0.000	0.000
150	A	684	ALA	0	0.008	0.014	25.127	0.004	0.004	0.000	0.000	0.000	0.000
151	A	685	VAL	0	-0.016	-0.012	27.555	0.001	0.001	0.000	0.000	0.000	0.000
152	A	686	GLU	-1	-0.884	-0.965	23.555	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	687	LEU	0	0.012	0.011	26.740	0.004	0.004	0.000	0.000	0.000	0.000
154	A	688	GLU	-1	-0.788	-0.877	28.386	0.002	0.002	0.000	0.000	0.000	0.000
155	A	689	LYS	1	0.873	0.937	27.767	0.010	0.010	0.000	0.000	0.000	0.000
156	A	690	VAL	0	-0.032	-0.003	27.379	0.000	0.000	0.000	0.000	0.000	0.000
157	A	691	VAL	0	0.046	0.034	29.749	0.002	0.002	0.000	0.000	0.000	0.000
158	A	692	LEU	0	-0.029	-0.021	32.842	0.000	0.000	0.000	0.000	0.000	0.000
159	A	693	LYS	1	0.889	0.951	28.563	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	694	SER	0	-0.016	-0.007	32.141	0.003	0.003	0.000	0.000	0.000	0.000
161	A	695	THR	0	-0.037	-0.013	34.509	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	696	PHE	0	-0.017	-0.016	34.579	0.003	0.003	0.000	0.000	0.000	0.000
163	A	697	ASN	0	0.044	0.023	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	698	ARG	1	0.866	0.917	41.739	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	699	LEU	0	0.040	0.031	41.184	0.000	0.000	0.000	0.000	0.000	0.000
166	A	700	GLY	0	0.068	0.035	38.090	0.002	0.002	0.000	0.000	0.000	0.000
167	A	701	GLY	0	-0.012	-0.019	37.604	0.001	0.001	0.000	0.000	0.000	0.000
168	A	702	LEU	0	-0.011	0.006	38.878	0.000	0.000	0.000	0.000	0.000	0.000
169	A	703	GLN	0	-0.010	-0.007	32.531	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	704	PHE	0	0.004	-0.008	32.035	0.001	0.001	0.000	0.000	0.000	0.000
171	A	705	ASP	-1	-0.869	-0.929	34.633	0.024	0.024	0.000	0.000	0.000	0.000
172	A	706	LYS	1	0.910	0.968	34.913	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	707	GLU	-1	-0.772	-0.874	30.565	0.049	0.049	0.000	0.000	0.000	0.000
174	A	708	LEU	0	-0.011	-0.006	30.792	0.001	0.001	0.000	0.000	0.000	0.000
175	A	709	ARG	1	0.867	0.926	32.079	-0.029	-0.029	0.000	0.000	0.000	0.000
176	A	710	SER	0	-0.010	-0.001	29.936	0.000	0.000	0.000	0.000	0.000	0.000
177	A	711	LEU	0	0.014	0.015	25.390	0.001	0.001	0.000	0.000	0.000	0.000
178	A	712	ILE	0	-0.006	-0.004	28.243	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	713	ALA	0	-0.012	0.015	30.622	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	714	TYR	0	0.093	0.041	21.945	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	715	LEU	0	0.013	0.008	24.019	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	716	THR	0	-0.078	-0.063	27.117	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	717	THR	0	-0.110	-0.057	27.030	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	718	VAL	0	-0.005	0.005	23.205	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	719	THR	0	-0.010	0.008	25.918	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	720	THR	0	0.027	0.021	28.291	0.003	0.003	0.000	0.000	0.000	0.000
187	A	721	TRP	0	0.060	0.000	31.978	0.003	0.003	0.000	0.000	0.000	0.000
188	A	722	THR	0	-0.009	-0.004	32.636	0.001	0.001	0.000	0.000	0.000	0.000
189	A	723	ILE	0	0.003	0.011	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	724	ARG	1	0.954	0.972	32.484	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	725	ASP	-1	-0.894	-0.948	35.935	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	726	LYS	1	0.823	0.912	28.690	0.017	0.017	0.000	0.000	0.000	0.000
193	A	727	PHE	0	0.046	0.017	27.869	0.000	0.000	0.000	0.000	0.000	0.000
194	A	728	ALA	0	-0.001	0.015	33.751	0.002	0.002	0.000	0.000	0.000	0.000
195	A	729	ARG	1	0.761	0.847	35.754	0.004	0.004	0.000	0.000	0.000	0.000
196	A	730	LEU	0	0.066	0.037	30.884	0.001	0.001	0.000	0.000	0.000	0.000
197	A	731	SER	0	0.010	0.003	35.413	0.003	0.003	0.000	0.000	0.000	0.000
198	A	732	GLN	0	0.016	0.018	37.738	0.000	0.000	0.000	0.000	0.000	0.000
199	A	733	MET	0	-0.023	-0.015	36.495	0.001	0.001	0.000	0.000	0.000	0.000
200	A	734	ALA	0	0.042	0.028	37.140	0.001	0.001	0.000	0.000	0.000	0.000
201	A	735	THR	0	0.000	0.003	39.041	0.001	0.001	0.000	0.000	0.000	0.000
202	A	736	ILE	0	-0.017	-0.009	42.373	0.000	0.000	0.000	0.000	0.000	0.000
203	A	737	LEU	0	-0.031	-0.015	37.769	0.000	0.000	0.000	0.000	0.000	0.000
204	A	738	ASN	0	-0.042	-0.029	39.871	0.003	0.003	0.000	0.000	0.000	0.000
205	A	739	LEU	0	-0.030	0.015	43.603	0.000	0.000	0.000	0.000	0.000	0.000
206	A	740	GLU	-1	-0.815	-0.915	47.104	0.020	0.020	0.000	0.000	0.000	0.000
207	A	741	ARG	1	0.904	0.939	49.699	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	742	VAL	0	0.054	0.034	49.457	0.000	0.000	0.000	0.000	0.000	0.000
209	A	743	THR	0	-0.024	-0.036	50.964	0.000	0.000	0.000	0.000	0.000	0.000
210	A	744	GLU	-1	-0.787	-0.857	50.263	0.013	0.013	0.000	0.000	0.000	0.000
211	A	745	ILE	0	0.022	0.016	47.096	0.000	0.000	0.000	0.000	0.000	0.000
212	A	746	LEU	0	-0.066	-0.046	50.418	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	747	ASP	-1	-0.886	-0.921	52.642	0.008	0.008	0.000	0.000	0.000	0.000
214	A	748	TYR	0	-0.076	-0.054	48.808	0.000	0.000	0.000	0.000	0.000	0.000
215	A	749	TRP	0	-0.055	-0.026	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	750	GLY	0	0.030	0.014	51.407	0.000	0.000	0.000	0.000	0.000	0.000
217	A	751	PRO	0	-0.029	-0.015	53.398	0.000	0.000	0.000	0.000	0.000	0.000
218	A	752	ASN	0	-0.042	-0.036	54.284	0.000	0.000	0.000	0.000	0.000	0.000
219	A	753	SER	0	-0.052	-0.012	49.992	0.001	0.001	0.000	0.000	0.000	0.000
220	A	754	GLY	0	0.024	0.006	50.460	0.001	0.001	0.000	0.000	0.000	0.000
221	A	755	PRO	0	-0.047	-0.024	48.718	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	756	LEU	0	-0.032	-0.001	43.637	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	757	THR	0	0.012	0.004	45.565	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	758	TRP	0	-0.002	-0.025	43.664	0.000	0.000	0.000	0.000	0.000	0.000
225	A	759	ARG	1	0.861	0.922	37.881	0.003	0.003	0.000	0.000	0.000	0.000
226	A	760	LEU	0	-0.009	0.008	39.298	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	761	THR	0	0.019	0.002	42.820	0.000	0.000	0.000	0.000	0.000	0.000
228	A	762	PRO	0	0.084	0.026	45.348	0.001	0.001	0.000	0.000	0.000	0.000
229	A	763	ALA	0	-0.055	-0.027	45.188	0.001	0.001	0.000	0.000	0.000	0.000
230	A	764	GLU	-1	-0.759	-0.872	39.916	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	765	VAL	0	0.029	0.020	42.506	0.002	0.002	0.000	0.000	0.000	0.000
232	A	766	ARG	1	0.926	0.957	44.800	0.000	0.000	0.000	0.000	0.000	0.000
233	A	767	GLN	0	-0.024	-0.008	37.977	0.000	0.000	0.000	0.000	0.000	0.000
234	A	768	VAL	0	0.039	0.010	39.221	0.001	0.001	0.000	0.000	0.000	0.000
235	A	769	LEU	0	-0.006	-0.007	41.437	0.002	0.002	0.000	0.000	0.000	0.000
236	A	770	ALA	0	-0.045	-0.022	43.081	0.001	0.001	0.000	0.000	0.000	0.000
237	A	771	LEU	0	-0.028	0.004	37.329	0.001	0.001	0.000	0.000	0.000	0.000
238	A	772	ARG	1	0.703	0.833	40.689	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	773	ILE	0	0.013	0.007	42.202	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	774	ASP	-1	-0.819	-0.885	44.149	0.018	0.018	0.000	0.000	0.000	0.000
241	A	775	PHE	0	-0.073	-0.031	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	776	ARG	1	0.977	0.990	48.327	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	777	SER	0	0.078	0.033	49.374	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	778	GLU	-1	-0.921	-0.972	50.558	0.008	0.008	0.000	0.000	0.000	0.000
245	A	779	ASP	-1	-0.898	-0.960	52.716	0.008	0.008	0.000	0.000	0.000	0.000
246	A	780	ILE	0	-0.031	-0.010	46.964	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	781	LYS	1	0.854	0.908	49.175	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	782	ARG	1	0.931	0.980	52.979	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	783	LEU	0	-0.037	-0.006	50.594	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	784	ARG	1	0.903	0.956	54.554	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	785	LEU	-1	-0.851	-0.899	49.298	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:535:ACE )