FMO DATABASE

FMODB ID: J3N79

Calculation Name: 3HR0-A-Xray372

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: 2023-06-19

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2949203.290546
FMO2-HF: Nuclear repulsion	2849920.974332
FMO2-HF: Total energy	-99282.316213
FMO2-MP2: Total energy	-99573.258344

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:536:SER)

Summations of interaction energy for fragment #1(A:536:SER)

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.
-15.377	-8.598	6.337	-6.831	-6.285	-0.037

Interaction energy analysis for fragmet #1(A:536:SER)

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 : -0.011

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	538	ASP	-1	-0.797	-0.883	3.686	-4.514	-2.029	-0.022	-1.224	-1.239	0.007
4	A	539	GLU	-1	-0.898	-0.951	2.032	-15.571	-12.191	6.358	-5.216	-4.521	-0.045
5	A	540	ALA	0	0.044	0.022	3.651	0.927	1.738	0.002	-0.385	-0.429	0.001
6	A	541	LYS	1	0.808	0.899	5.339	1.885	1.988	-0.001	-0.006	-0.096	0.000
7	A	542	MET	0	0.004	0.002	7.517	0.512	0.512	0.000	0.000	0.000	0.000
8	A	543	SER	0	0.008	0.017	7.488	0.522	0.522	0.000	0.000	0.000	0.000
9	A	544	PHE	0	0.008	0.013	9.195	0.333	0.333	0.000	0.000	0.000	0.000
10	A	545	LEU	0	0.010	0.004	11.238	0.169	0.169	0.000	0.000	0.000	0.000
11	A	546	VAL	0	0.022	0.015	12.581	0.143	0.143	0.000	0.000	0.000	0.000
12	A	547	THR	0	-0.041	-0.032	12.192	0.132	0.132	0.000	0.000	0.000	0.000
13	A	548	LEU	0	-0.010	-0.006	14.847	0.089	0.089	0.000	0.000	0.000	0.000
14	A	549	ASN	0	0.037	0.018	16.917	0.089	0.089	0.000	0.000	0.000	0.000
15	A	550	ASN	0	-0.029	-0.016	17.893	0.068	0.068	0.000	0.000	0.000	0.000
16	A	551	VAL	0	0.022	0.012	18.663	0.044	0.044	0.000	0.000	0.000	0.000
17	A	552	GLU	-1	-0.841	-0.932	21.140	-0.192	-0.192	0.000	0.000	0.000	0.000
18	A	553	VAL	0	0.005	0.019	22.569	0.025	0.025	0.000	0.000	0.000	0.000
19	A	554	CYS	0	-0.067	-0.037	22.642	0.030	0.030	0.000	0.000	0.000	0.000
20	A	555	SER	0	-0.050	-0.029	25.303	0.024	0.024	0.000	0.000	0.000	0.000
21	A	556	GLU	-1	-0.904	-0.954	27.193	-0.192	-0.192	0.000	0.000	0.000	0.000
22	A	557	ASN	0	-0.019	-0.019	28.417	0.029	0.029	0.000	0.000	0.000	0.000
23	A	558	ILE	0	0.028	0.021	28.151	0.014	0.014	0.000	0.000	0.000	0.000
24	A	559	SER	0	0.002	0.008	31.485	0.016	0.016	0.000	0.000	0.000	0.000
25	A	560	THR	0	-0.093	-0.045	33.123	0.009	0.009	0.000	0.000	0.000	0.000
26	A	561	LEU	0	0.006	0.001	32.419	0.010	0.010	0.000	0.000	0.000	0.000
27	A	562	LYS	1	0.931	0.969	35.587	0.090	0.090	0.000	0.000	0.000	0.000
28	A	563	LYS	1	0.943	0.975	37.546	0.103	0.103	0.000	0.000	0.000	0.000
29	A	564	THR	0	-0.029	-0.023	38.545	0.005	0.005	0.000	0.000	0.000	0.000
30	A	565	LEU	0	0.035	0.018	37.903	0.005	0.005	0.000	0.000	0.000	0.000
31	A	566	GLU	-1	-0.858	-0.938	41.552	-0.065	-0.065	0.000	0.000	0.000	0.000
32	A	567	SER	0	-0.080	-0.035	43.685	0.005	0.005	0.000	0.000	0.000	0.000
33	A	568	ASP	-1	-0.922	-0.962	43.351	-0.075	-0.075	0.000	0.000	0.000	0.000
34	A	569	CYS	0	-0.038	-0.002	45.635	0.005	0.005	0.000	0.000	0.000	0.000
35	A	570	THR	0	0.008	-0.001	47.415	0.004	0.004	0.000	0.000	0.000	0.000
36	A	571	LYS	1	0.944	0.966	49.335	0.067	0.067	0.000	0.000	0.000	0.000
37	A	572	LEU	0	-0.055	-0.008	48.616	0.002	0.002	0.000	0.000	0.000	0.000
38	A	573	PHE	0	0.016	0.016	49.557	0.002	0.002	0.000	0.000	0.000	0.000
39	A	574	SER	0	-0.086	-0.049	53.979	0.002	0.002	0.000	0.000	0.000	0.000
40	A	575	GLN	0	-0.047	-0.034	55.788	0.002	0.002	0.000	0.000	0.000	0.000
41	A	576	GLY	0	0.007	0.011	58.462	0.001	0.001	0.000	0.000	0.000	0.000
42	A	577	ILE	0	-0.015	0.004	56.061	0.002	0.002	0.000	0.000	0.000	0.000
43	A	578	GLY	0	0.025	0.007	54.720	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	579	GLY	0	-0.004	-0.008	54.813	0.001	0.001	0.000	0.000	0.000	0.000
45	A	580	GLU	-1	-0.906	-0.964	53.680	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	581	GLN	0	0.055	0.013	51.300	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	582	ALA	0	-0.041	-0.016	49.735	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	583	GLN	0	0.023	0.017	48.950	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	584	ALA	0	0.052	0.033	48.897	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	585	LYS	1	0.905	0.946	45.801	0.038	0.038	0.000	0.000	0.000	0.000
51	A	586	PHE	0	0.014	0.015	42.854	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	587	ASP	-1	-0.831	-0.926	44.052	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	588	SER	0	-0.033	-0.020	42.370	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	589	CYS	0	-0.052	-0.027	40.293	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	590	LEU	0	0.000	0.003	39.227	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	591	SER	0	-0.002	-0.002	39.486	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	592	ASP	-1	-0.918	-0.960	36.937	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	593	LEU	0	-0.028	-0.019	34.137	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	594	ALA	0	-0.017	-0.014	34.619	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	595	ALA	0	-0.012	0.002	35.080	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	596	VAL	0	-0.017	-0.015	29.733	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	597	SER	0	0.021	0.009	30.184	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	598	ASN	0	-0.016	-0.005	30.402	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	599	LYS	1	0.934	0.970	28.646	0.057	0.057	0.000	0.000	0.000	0.000
65	A	600	PHE	0	0.023	0.008	24.202	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	601	ARG	1	0.914	0.963	25.379	0.142	0.142	0.000	0.000	0.000	0.000
67	A	602	ASP	-1	-0.929	-0.963	26.082	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	603	LEU	0	0.034	0.024	20.560	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	604	LEU	0	-0.023	-0.002	21.008	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	605	GLN	0	-0.008	-0.012	21.313	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	606	GLU	-1	-0.890	-0.941	21.008	-0.062	-0.062	0.000	0.000	0.000	0.000
72	A	607	GLY	0	0.045	0.017	18.148	0.001	0.001	0.000	0.000	0.000	0.000
73	A	608	LEU	0	-0.017	-0.022	17.386	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	609	THR	0	-0.079	-0.035	18.312	0.004	0.004	0.000	0.000	0.000	0.000
75	A	610	GLU	-1	-0.878	-0.934	16.592	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	611	LEU	0	-0.006	0.005	11.430	0.016	0.016	0.000	0.000	0.000	0.000
77	A	612	ASN	0	0.017	-0.010	14.149	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	613	SER	0	-0.045	-0.030	16.141	0.037	0.037	0.000	0.000	0.000	0.000
79	A	614	THR	0	-0.030	-0.012	10.702	0.079	0.079	0.000	0.000	0.000	0.000
80	A	615	ALA	0	-0.022	-0.018	10.012	0.065	0.065	0.000	0.000	0.000	0.000
81	A	616	ILE	0	-0.019	0.003	11.417	0.006	0.006	0.000	0.000	0.000	0.000
82	A	617	LYS	1	0.965	0.985	14.150	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	618	PRO	0	-0.031	-0.013	12.141	0.028	0.028	0.000	0.000	0.000	0.000
84	A	619	GLN	0	-0.053	-0.020	11.113	0.074	0.074	0.000	0.000	0.000	0.000
85	A	620	VAL	0	0.037	0.011	13.816	0.012	0.012	0.000	0.000	0.000	0.000
86	A	621	GLN	0	-0.061	-0.040	17.354	0.025	0.025	0.000	0.000	0.000	0.000
87	A	622	PRO	0	-0.034	-0.015	15.810	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	623	TRP	0	0.041	0.019	13.587	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	624	ILE	0	0.032	0.030	19.683	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	625	ASN	0	-0.007	-0.024	21.707	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	626	SER	0	-0.020	-0.008	21.562	0.005	0.005	0.000	0.000	0.000	0.000
92	A	627	PHE	0	-0.007	0.006	24.108	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	628	PHE	0	-0.041	-0.027	27.169	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	629	SER	0	-0.060	-0.023	26.919	0.004	0.004	0.000	0.000	0.000	0.000
95	A	630	VAL	0	0.006	0.028	27.902	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	631	SER	0	0.010	0.018	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	632	HIS	1	0.821	0.889	31.234	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	633	ASN	0	0.008	-0.003	36.198	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	634	ILE	0	-0.004	0.012	37.050	0.003	0.003	0.000	0.000	0.000	0.000
100	A	635	GLU	-1	-0.907	-0.943	40.330	0.025	0.025	0.000	0.000	0.000	0.000
101	A	636	GLU	-1	-0.922	-0.999	41.544	0.008	0.008	0.000	0.000	0.000	0.000
102	A	637	GLU	-1	-0.979	-0.958	41.220	0.027	0.027	0.000	0.000	0.000	0.000
103	A	638	GLU	-1	-0.756	-0.897	37.489	0.032	0.032	0.000	0.000	0.000	0.000
104	A	639	PHE	0	-0.050	-0.028	37.235	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	640	ASN	0	-0.021	-0.032	37.817	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	641	ASP	-1	-0.907	-0.940	35.623	0.025	0.025	0.000	0.000	0.000	0.000
107	A	642	TYR	0	-0.128	-0.097	33.312	0.002	0.002	0.000	0.000	0.000	0.000
108	A	643	GLU	-1	-0.961	-0.978	33.381	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	644	ALA	0	-0.070	-0.020	34.759	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	645	ASN	0	-0.078	-0.049	30.510	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	646	ASP	-1	-0.794	-0.901	28.027	0.008	0.008	0.000	0.000	0.000	0.000
112	A	647	PRO	0	-0.026	0.002	28.154	0.005	0.005	0.000	0.000	0.000	0.000
113	A	648	TRP	0	-0.063	-0.045	23.693	0.005	0.005	0.000	0.000	0.000	0.000
114	A	649	VAL	0	-0.022	-0.010	24.585	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	650	GLN	0	0.041	0.014	24.960	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	651	GLN	0	0.023	0.020	18.607	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	652	PHE	0	-0.019	-0.014	19.967	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	653	ILE	0	-0.005	-0.012	20.417	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	654	LEU	0	0.017	0.022	19.620	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	655	ASN	0	-0.021	-0.007	16.429	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	656	LEU	0	-0.063	-0.038	16.003	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	657	GLU	-1	-0.877	-0.948	17.708	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	658	GLN	0	-0.025	0.002	11.462	0.006	0.006	0.000	0.000	0.000	0.000
124	A	659	GLN	0	0.044	0.029	10.577	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	660	MET	0	-0.016	-0.008	14.521	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	661	ALA	0	0.011	0.002	17.028	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	662	GLH	0	-0.051	-0.051	8.622	0.100	0.100	0.000	0.000	0.000	0.000
128	A	663	PHE	0	-0.005	-0.030	12.380	-0.043	-0.043	0.000	0.000	0.000	0.000
129	A	664	LYS	1	0.939	0.967	16.084	0.258	0.258	0.000	0.000	0.000	0.000
130	A	665	ALA	0	-0.025	-0.007	16.472	0.022	0.022	0.000	0.000	0.000	0.000
131	A	666	SER	0	-0.035	-0.018	14.667	-0.049	-0.049	0.000	0.000	0.000	0.000
132	A	667	LEU	0	-0.061	-0.012	15.344	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	668	SER	0	0.028	0.014	18.881	0.039	0.039	0.000	0.000	0.000	0.000
134	A	669	PRO	0	0.029	-0.011	22.380	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	670	VAL	0	0.070	0.051	24.838	0.008	0.008	0.000	0.000	0.000	0.000
136	A	671	ILE	0	0.013	0.008	18.728	0.013	0.013	0.000	0.000	0.000	0.000
137	A	672	TYR	0	-0.027	-0.015	19.495	0.010	0.010	0.000	0.000	0.000	0.000
138	A	673	ASP	-1	-0.861	-0.938	21.225	-0.193	-0.193	0.000	0.000	0.000	0.000
139	A	674	SER	0	-0.073	-0.024	22.836	0.028	0.028	0.000	0.000	0.000	0.000
140	A	675	LEU	0	-0.006	-0.003	16.040	0.023	0.023	0.000	0.000	0.000	0.000
141	A	676	THR	0	0.054	0.014	20.632	0.026	0.026	0.000	0.000	0.000	0.000
142	A	677	GLY	0	-0.018	-0.001	22.206	0.029	0.029	0.000	0.000	0.000	0.000
143	A	678	LEU	0	-0.009	-0.004	20.986	0.028	0.028	0.000	0.000	0.000	0.000
144	A	679	MET	0	-0.003	0.010	17.191	0.012	0.012	0.000	0.000	0.000	0.000
145	A	680	THR	0	-0.004	-0.003	21.309	0.027	0.027	0.000	0.000	0.000	0.000
146	A	681	SER	0	-0.029	-0.032	24.718	0.014	0.014	0.000	0.000	0.000	0.000
147	A	682	LEU	0	-0.006	0.012	18.923	0.019	0.019	0.000	0.000	0.000	0.000
148	A	683	VAL	0	0.019	0.009	21.849	0.022	0.022	0.000	0.000	0.000	0.000
149	A	684	ALA	0	0.010	0.013	24.034	0.015	0.015	0.000	0.000	0.000	0.000
150	A	685	VAL	0	-0.019	-0.013	25.855	0.011	0.011	0.000	0.000	0.000	0.000
151	A	686	GLU	-1	-0.883	-0.965	22.149	0.079	0.079	0.000	0.000	0.000	0.000
152	A	687	LEU	0	0.011	0.012	25.513	0.011	0.011	0.000	0.000	0.000	0.000
153	A	688	GLU	-1	-0.786	-0.877	27.466	0.017	0.017	0.000	0.000	0.000	0.000
154	A	689	LYS	1	0.868	0.934	25.894	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	690	VAL	0	-0.033	-0.002	26.856	0.006	0.006	0.000	0.000	0.000	0.000
156	A	691	VAL	0	0.053	0.037	29.200	0.003	0.003	0.000	0.000	0.000	0.000
157	A	692	LEU	0	-0.034	-0.025	32.250	0.001	0.001	0.000	0.000	0.000	0.000
158	A	693	LYS	1	0.888	0.950	27.511	-0.094	-0.094	0.000	0.000	0.000	0.000
159	A	694	SER	0	-0.015	-0.005	31.839	0.006	0.006	0.000	0.000	0.000	0.000
160	A	695	THR	0	-0.037	-0.013	34.301	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	696	PHE	0	-0.015	-0.015	34.134	0.000	0.000	0.000	0.000	0.000	0.000
162	A	697	ASN	0	0.043	0.023	39.279	0.000	0.000	0.000	0.000	0.000	0.000
163	A	698	ARG	1	0.869	0.917	41.526	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	699	LEU	0	0.037	0.030	41.217	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	700	GLY	0	0.069	0.037	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	701	GLY	0	-0.015	-0.021	37.340	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	702	LEU	0	-0.010	0.006	38.526	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	703	GLN	0	-0.011	-0.006	32.540	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	704	PHE	0	0.003	-0.008	31.443	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	705	ASP	-1	-0.873	-0.931	34.237	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	706	LYS	1	0.913	0.969	34.847	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	707	GLU	-1	-0.772	-0.873	30.289	0.012	0.012	0.000	0.000	0.000	0.000
173	A	708	LEU	0	-0.011	-0.006	30.451	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	709	ARG	1	0.865	0.925	31.557	0.015	0.015	0.000	0.000	0.000	0.000
175	A	710	SER	0	-0.007	0.000	29.814	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	711	LEU	0	0.015	0.016	24.760	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	712	ILE	0	-0.007	-0.005	27.697	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	713	ALA	0	-0.010	0.015	30.006	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	714	TYR	0	0.092	0.041	21.531	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	715	LEU	0	0.015	0.008	23.239	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	716	THR	0	-0.079	-0.065	26.434	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	717	THR	0	-0.109	-0.057	26.612	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	718	VAL	0	0.000	0.007	22.618	-0.014	-0.014	0.000	0.000	0.000	0.000
184	A	719	THR	0	-0.010	0.008	24.985	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	720	THR	0	0.026	0.022	27.300	0.010	0.010	0.000	0.000	0.000	0.000
186	A	721	TRP	0	0.060	0.001	30.916	0.006	0.006	0.000	0.000	0.000	0.000
187	A	722	THR	0	-0.010	-0.005	31.367	0.007	0.007	0.000	0.000	0.000	0.000
188	A	723	ILE	0	0.006	0.012	28.595	0.008	0.008	0.000	0.000	0.000	0.000
189	A	724	ARG	1	0.952	0.971	31.413	0.070	0.070	0.000	0.000	0.000	0.000
190	A	725	ASP	-1	-0.897	-0.949	34.892	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	726	LYS	1	0.826	0.912	27.179	0.101	0.101	0.000	0.000	0.000	0.000
192	A	727	PHE	0	0.048	0.019	26.948	0.007	0.007	0.000	0.000	0.000	0.000
193	A	728	ALA	0	-0.001	0.014	32.701	0.005	0.005	0.000	0.000	0.000	0.000
194	A	729	ARG	1	0.759	0.844	34.326	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	730	LEU	0	0.068	0.038	29.899	0.003	0.003	0.000	0.000	0.000	0.000
196	A	731	SER	0	0.014	0.005	34.471	0.002	0.002	0.000	0.000	0.000	0.000
197	A	732	GLN	0	0.016	0.017	36.899	0.004	0.004	0.000	0.000	0.000	0.000
198	A	733	MET	0	-0.025	-0.017	35.350	0.003	0.003	0.000	0.000	0.000	0.000
199	A	734	ALA	0	0.049	0.032	36.484	0.003	0.003	0.000	0.000	0.000	0.000
200	A	735	THR	0	-0.002	0.003	38.365	0.000	0.000	0.000	0.000	0.000	0.000
201	A	736	ILE	0	-0.029	-0.016	41.513	0.001	0.001	0.000	0.000	0.000	0.000
202	A	737	LEU	0	-0.028	-0.014	37.121	0.001	0.001	0.000	0.000	0.000	0.000
203	A	738	ASN	0	-0.032	-0.024	39.442	0.002	0.002	0.000	0.000	0.000	0.000
204	A	739	LEU	0	-0.037	0.012	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	740	GLU	-1	-0.812	-0.913	46.594	0.007	0.007	0.000	0.000	0.000	0.000
206	A	741	ARG	1	0.907	0.942	49.266	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	742	VAL	0	0.057	0.035	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	743	THR	0	-0.026	-0.038	50.352	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	744	GLU	-1	-0.782	-0.855	49.712	0.001	0.001	0.000	0.000	0.000	0.000
210	A	745	ILE	0	0.014	0.015	46.185	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	746	LEU	0	-0.078	-0.054	49.601	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	747	ASP	-1	-0.877	-0.916	51.908	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	748	TYR	0	-0.066	-0.047	48.007	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	749	TRP	0	-0.027	-0.009	45.568	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	750	GLY	0	0.018	0.007	50.267	0.000	0.000	0.000	0.000	0.000	0.000
216	A	751	PRO	0	-0.023	-0.013	52.220	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	752	ASN	0	-0.035	-0.032	53.337	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	753	SER	0	-0.056	-0.014	48.915	0.000	0.000	0.000	0.000	0.000	0.000
219	A	754	GLY	0	0.028	0.009	49.484	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	755	PRO	0	-0.039	-0.019	47.719	0.000	0.000	0.000	0.000	0.000	0.000
221	A	756	LEU	0	-0.031	0.000	42.619	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	757	THR	0	0.012	0.005	44.103	0.002	0.002	0.000	0.000	0.000	0.000
223	A	758	TRP	0	-0.006	-0.029	42.680	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	759	ARG	1	0.865	0.926	36.349	0.027	0.027	0.000	0.000	0.000	0.000
225	A	760	LEU	0	-0.002	0.013	38.086	0.002	0.002	0.000	0.000	0.000	0.000
226	A	761	THR	0	0.020	0.002	41.395	0.000	0.000	0.000	0.000	0.000	0.000
227	A	762	PRO	0	0.049	0.006	43.755	0.001	0.001	0.000	0.000	0.000	0.000
228	A	763	ALA	0	-0.047	-0.023	43.373	0.001	0.001	0.000	0.000	0.000	0.000
229	A	764	GLU	-1	-0.749	-0.866	38.101	0.015	0.015	0.000	0.000	0.000	0.000
230	A	765	VAL	0	0.021	0.016	41.361	0.001	0.001	0.000	0.000	0.000	0.000
231	A	766	ARG	1	0.924	0.954	43.757	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	767	GLN	0	-0.015	-0.003	36.538	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	768	VAL	0	0.040	0.013	38.353	0.002	0.002	0.000	0.000	0.000	0.000
234	A	769	LEU	0	-0.009	-0.008	40.690	0.001	0.001	0.000	0.000	0.000	0.000
235	A	770	ALA	0	-0.044	-0.023	42.333	0.000	0.000	0.000	0.000	0.000	0.000
236	A	771	LEU	0	-0.024	0.007	36.781	0.002	0.002	0.000	0.000	0.000	0.000
237	A	772	ARG	1	0.701	0.833	40.384	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	773	ILE	0	0.016	0.008	42.290	0.000	0.000	0.000	0.000	0.000	0.000
239	A	774	ASP	-1	-0.816	-0.883	44.066	0.022	0.022	0.000	0.000	0.000	0.000
240	A	775	PHE	0	-0.071	-0.031	45.994	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	776	ARG	1	0.980	0.993	48.054	-0.018	-0.018	0.000	0.000	0.000	0.000
242	A	777	SER	0	0.078	0.033	48.740	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	778	GLU	-1	-0.918	-0.970	49.958	0.025	0.025	0.000	0.000	0.000	0.000
244	A	779	ASP	-1	-0.895	-0.958	52.248	0.016	0.016	0.000	0.000	0.000	0.000
245	A	780	ILE	0	-0.028	-0.010	46.352	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	781	LYS	1	0.852	0.907	48.102	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	782	ARG	1	0.936	0.984	51.936	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	783	LEU	0	-0.026	0.001	49.741	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	784	ARG	1	0.932	0.972	53.373	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	785	LEU	0	0.031	0.037	48.111	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:536:SER)