FMO DATABASE

FMODB ID: LJY99

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2960378.512936
FMO2-HF: Nuclear repulsion	2861094.729437
FMO2-HF: Total energy	-99283.7835
FMO2-MP2: Total energy	-99574.631583

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.
-28.395	-31.883	20.952	-10.341	-7.123	-0.078

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 : -0.014 / q_NPA : -0.031

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	-0.774	-0.851	3.745	-3.218	-1.680	-0.009	-0.654	-0.874	0.002
4	A	539	GLU	-1	-0.828	-0.906	1.648	-29.960	-36.251	20.893	-9.127	-5.475	-0.083
5	A	540	ALA	0	0.045	0.025	2.965	0.843	1.987	0.069	-0.548	-0.665	0.003
6	A	541	LYS	1	0.762	0.859	4.655	1.910	2.031	-0.001	-0.012	-0.109	0.000
7	A	542	MET	0	-0.002	0.001	7.801	0.438	0.438	0.000	0.000	0.000	0.000
8	A	543	SER	0	-0.012	0.003	7.090	0.567	0.567	0.000	0.000	0.000	0.000
9	A	544	PHE	0	0.004	0.016	8.651	0.315	0.315	0.000	0.000	0.000	0.000
10	A	545	LEU	0	0.018	0.006	10.578	0.147	0.147	0.000	0.000	0.000	0.000
11	A	546	VAL	0	0.007	0.003	12.383	0.122	0.122	0.000	0.000	0.000	0.000
12	A	547	THR	0	-0.043	-0.030	11.860	0.113	0.113	0.000	0.000	0.000	0.000
13	A	548	LEU	0	-0.006	-0.001	14.478	0.079	0.079	0.000	0.000	0.000	0.000
14	A	549	ASN	0	0.033	0.015	16.506	0.086	0.086	0.000	0.000	0.000	0.000
15	A	550	ASN	0	-0.045	-0.021	17.531	0.062	0.062	0.000	0.000	0.000	0.000
16	A	551	VAL	0	0.052	0.026	18.410	0.039	0.039	0.000	0.000	0.000	0.000
17	A	552	GLU	-1	-0.785	-0.888	20.780	-0.126	-0.126	0.000	0.000	0.000	0.000
18	A	553	VAL	0	0.002	0.011	22.349	0.020	0.020	0.000	0.000	0.000	0.000
19	A	554	CYS	0	-0.076	-0.041	22.333	0.021	0.021	0.000	0.000	0.000	0.000
20	A	555	SER	0	-0.032	-0.016	24.872	0.028	0.028	0.000	0.000	0.000	0.000
21	A	556	GLU	-1	-0.904	-0.954	26.430	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	557	ASN	0	-0.042	-0.015	27.978	0.023	0.023	0.000	0.000	0.000	0.000
23	A	558	ILE	0	0.065	0.033	27.538	0.013	0.013	0.000	0.000	0.000	0.000
24	A	559	SER	0	0.022	0.007	30.651	0.017	0.017	0.000	0.000	0.000	0.000
25	A	560	THR	0	-0.103	-0.059	32.627	0.007	0.007	0.000	0.000	0.000	0.000
26	A	561	LEU	0	-0.001	0.004	32.007	0.009	0.009	0.000	0.000	0.000	0.000
27	A	562	LYS	1	0.862	0.943	35.001	0.067	0.067	0.000	0.000	0.000	0.000
28	A	563	LYS	1	0.976	0.991	36.925	0.090	0.090	0.000	0.000	0.000	0.000
29	A	564	THR	0	-0.043	-0.026	37.878	0.004	0.004	0.000	0.000	0.000	0.000
30	A	565	LEU	0	0.029	0.011	37.672	0.005	0.005	0.000	0.000	0.000	0.000
31	A	566	GLU	-1	-0.823	-0.906	40.655	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	567	SER	0	-0.080	-0.040	42.962	0.004	0.004	0.000	0.000	0.000	0.000
33	A	568	ASP	-1	-0.831	-0.916	43.553	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	569	CYS	0	-0.018	0.022	45.085	0.004	0.004	0.000	0.000	0.000	0.000
35	A	570	THR	0	-0.015	-0.021	46.833	0.004	0.004	0.000	0.000	0.000	0.000
36	A	571	LYS	1	0.796	0.879	46.258	0.070	0.070	0.000	0.000	0.000	0.000
37	A	572	LEU	0	-0.044	0.010	48.260	0.002	0.002	0.000	0.000	0.000	0.000
38	A	573	PHE	0	0.031	0.002	48.946	0.002	0.002	0.000	0.000	0.000	0.000
39	A	574	SER	0	-0.072	-0.039	53.168	0.002	0.002	0.000	0.000	0.000	0.000
40	A	575	GLN	0	-0.046	-0.031	54.992	0.001	0.001	0.000	0.000	0.000	0.000
41	A	576	GLY	0	-0.007	0.004	57.609	0.001	0.001	0.000	0.000	0.000	0.000
42	A	577	ILE	0	-0.022	-0.001	55.332	0.002	0.002	0.000	0.000	0.000	0.000
43	A	578	GLY	0	0.040	0.005	54.375	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	579	GLY	0	0.009	0.003	54.038	0.002	0.002	0.000	0.000	0.000	0.000
45	A	580	GLU	-1	-0.817	-0.897	52.546	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	581	GLN	0	-0.019	-0.015	51.392	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	582	ALA	0	-0.017	0.006	49.348	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	583	GLN	0	-0.016	-0.028	48.334	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	584	ALA	0	0.054	0.026	48.005	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	585	LYS	1	0.828	0.900	45.178	0.028	0.028	0.000	0.000	0.000	0.000
51	A	586	PHE	0	0.030	0.019	42.848	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	587	ASP	-1	-0.801	-0.906	43.266	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	588	SER	0	-0.070	-0.028	41.335	0.001	0.001	0.000	0.000	0.000	0.000
54	A	589	CYS	0	-0.025	-0.012	39.438	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	590	LEU	0	-0.005	0.001	38.548	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	591	SER	0	0.006	0.002	39.206	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	592	ASP	-1	-0.884	-0.947	36.555	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	593	LEU	0	0.002	-0.015	33.723	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	594	ALA	0	-0.009	-0.009	34.147	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	595	ALA	0	-0.018	-0.002	34.466	0.000	0.000	0.000	0.000	0.000	0.000
61	A	596	VAL	0	-0.028	-0.014	29.209	0.002	0.002	0.000	0.000	0.000	0.000
62	A	597	SER	0	0.026	0.004	29.552	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	598	ASN	0	-0.068	-0.033	29.548	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	599	LYS	1	0.962	0.979	28.012	0.011	0.011	0.000	0.000	0.000	0.000
65	A	600	PHE	0	0.013	0.007	23.689	0.003	0.003	0.000	0.000	0.000	0.000
66	A	601	ARG	1	0.830	0.902	24.629	0.103	0.103	0.000	0.000	0.000	0.000
67	A	602	ASP	-1	-0.943	-0.961	25.770	0.003	0.003	0.000	0.000	0.000	0.000
68	A	603	LEU	0	0.016	0.008	20.094	0.004	0.004	0.000	0.000	0.000	0.000
69	A	604	LEU	0	-0.028	-0.019	20.256	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	605	GLN	0	-0.013	0.002	20.914	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	606	GLU	-1	-0.838	-0.900	20.448	0.091	0.091	0.000	0.000	0.000	0.000
72	A	607	GLY	0	0.046	0.030	17.385	0.022	0.022	0.000	0.000	0.000	0.000
73	A	608	LEU	0	-0.024	-0.023	16.390	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	609	THR	0	-0.024	-0.033	17.991	0.003	0.003	0.000	0.000	0.000	0.000
75	A	610	GLU	-1	-0.913	-0.938	15.595	0.215	0.215	0.000	0.000	0.000	0.000
76	A	611	LEU	0	0.000	0.019	10.764	0.081	0.081	0.000	0.000	0.000	0.000
77	A	612	ASN	0	0.025	-0.010	13.857	0.042	0.042	0.000	0.000	0.000	0.000
78	A	613	SER	0	-0.051	-0.044	16.134	0.040	0.040	0.000	0.000	0.000	0.000
79	A	614	THR	0	-0.045	-0.035	10.940	0.087	0.087	0.000	0.000	0.000	0.000
80	A	615	ALA	0	-0.028	-0.016	9.684	0.194	0.194	0.000	0.000	0.000	0.000
81	A	616	ILE	0	-0.002	0.020	11.235	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	617	LYS	1	0.865	0.939	14.012	-0.223	-0.223	0.000	0.000	0.000	0.000
83	A	618	PRO	0	-0.024	-0.018	11.944	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	619	GLN	0	-0.061	-0.026	10.869	0.032	0.032	0.000	0.000	0.000	0.000
85	A	620	VAL	0	0.055	0.010	13.670	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	621	GLN	0	-0.022	-0.020	17.279	0.017	0.017	0.000	0.000	0.000	0.000
87	A	622	PRO	0	-0.002	0.001	15.351	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	623	TRP	0	0.041	0.034	13.159	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	624	ILE	0	0.021	0.033	19.282	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	625	ASN	0	-0.061	-0.063	21.662	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	626	SER	0	-0.003	-0.008	20.813	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	627	PHE	0	-0.002	0.007	23.437	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	628	PHE	0	-0.040	-0.022	26.651	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	629	SER	0	-0.061	-0.023	26.143	0.003	0.003	0.000	0.000	0.000	0.000
95	A	630	VAL	0	-0.005	0.018	27.509	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	631	SER	0	0.013	0.020	30.169	0.000	0.000	0.000	0.000	0.000	0.000
97	A	632	HIS	1	0.854	0.895	30.578	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	633	ASN	0	-0.010	-0.012	35.713	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	634	ILE	0	-0.010	0.004	36.550	0.004	0.004	0.000	0.000	0.000	0.000
100	A	635	GLU	-1	-0.908	-0.949	39.813	0.038	0.038	0.000	0.000	0.000	0.000
101	A	636	GLU	-1	-0.872	-0.966	41.029	0.020	0.020	0.000	0.000	0.000	0.000
102	A	637	GLU	-1	-0.979	-0.953	40.884	0.033	0.033	0.000	0.000	0.000	0.000
103	A	638	GLU	-1	-0.744	-0.890	36.630	0.048	0.048	0.000	0.000	0.000	0.000
104	A	639	PHE	0	-0.033	-0.020	36.614	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	640	ASN	0	-0.069	-0.056	37.590	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	641	ASP	-1	-0.894	-0.940	35.103	0.030	0.030	0.000	0.000	0.000	0.000
107	A	642	TYR	0	-0.124	-0.094	32.709	0.001	0.001	0.000	0.000	0.000	0.000
108	A	643	GLU	-1	-0.907	-0.934	33.116	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	644	ALA	0	-0.072	-0.027	34.745	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	645	ASN	0	-0.081	-0.048	30.337	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	646	ASP	-1	-0.780	-0.895	27.503	0.031	0.031	0.000	0.000	0.000	0.000
112	A	647	PRO	0	-0.034	-0.002	27.750	0.004	0.004	0.000	0.000	0.000	0.000
113	A	648	TRP	0	-0.067	-0.057	23.183	0.008	0.008	0.000	0.000	0.000	0.000
114	A	649	VAL	0	-0.016	0.003	24.127	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	650	GLN	0	0.031	0.009	24.655	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	651	GLN	0	0.011	0.007	18.422	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	652	PHE	0	-0.031	-0.022	19.830	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	653	ILE	0	-0.009	-0.007	20.236	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	654	LEU	0	0.046	0.030	19.526	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	655	ASN	0	-0.034	-0.014	16.170	-0.063	-0.063	0.000	0.000	0.000	0.000
121	A	656	LEU	0	-0.047	-0.023	15.768	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	657	GLU	-1	-0.893	-0.957	17.573	-0.195	-0.195	0.000	0.000	0.000	0.000
123	A	658	GLN	0	-0.019	0.002	11.522	0.022	0.022	0.000	0.000	0.000	0.000
124	A	659	GLN	0	0.012	0.019	9.927	-0.112	-0.112	0.000	0.000	0.000	0.000
125	A	660	MET	0	-0.014	-0.009	14.322	-0.071	-0.071	0.000	0.000	0.000	0.000
126	A	661	ALA	0	0.007	0.004	17.192	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	662	GLH	0	-0.006	-0.017	9.020	0.063	0.063	0.000	0.000	0.000	0.000
128	A	663	PHE	0	0.016	-0.011	12.447	-0.057	-0.057	0.000	0.000	0.000	0.000
129	A	664	LYS	1	0.891	0.945	16.156	0.227	0.227	0.000	0.000	0.000	0.000
130	A	665	ALA	0	-0.037	-0.007	16.834	0.028	0.028	0.000	0.000	0.000	0.000
131	A	666	SER	0	-0.045	-0.027	14.748	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	667	LEU	0	-0.049	-0.023	15.503	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	668	SER	0	0.030	0.014	19.193	0.026	0.026	0.000	0.000	0.000	0.000
134	A	669	PRO	0	0.043	0.003	22.524	0.001	0.001	0.000	0.000	0.000	0.000
135	A	670	VAL	0	0.015	0.017	24.729	0.010	0.010	0.000	0.000	0.000	0.000
136	A	671	ILE	0	0.022	0.013	18.658	0.021	0.021	0.000	0.000	0.000	0.000
137	A	672	TYR	0	-0.015	-0.015	20.028	0.004	0.004	0.000	0.000	0.000	0.000
138	A	673	ASP	-1	-0.866	-0.951	21.397	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	674	SER	0	-0.048	-0.006	22.685	0.036	0.036	0.000	0.000	0.000	0.000
140	A	675	LEU	0	0.035	0.024	16.146	0.033	0.033	0.000	0.000	0.000	0.000
141	A	676	THR	0	0.041	-0.006	20.663	0.039	0.039	0.000	0.000	0.000	0.000
142	A	677	GLY	0	-0.013	0.014	22.296	0.028	0.028	0.000	0.000	0.000	0.000
143	A	678	LEU	0	0.006	0.006	21.093	0.027	0.027	0.000	0.000	0.000	0.000
144	A	679	MET	0	0.000	0.005	16.993	0.018	0.018	0.000	0.000	0.000	0.000
145	A	680	THR	0	-0.006	-0.014	21.289	0.025	0.025	0.000	0.000	0.000	0.000
146	A	681	SER	0	-0.024	-0.021	24.663	0.008	0.008	0.000	0.000	0.000	0.000
147	A	682	LEU	0	-0.015	0.002	18.871	0.019	0.019	0.000	0.000	0.000	0.000
148	A	683	VAL	0	0.025	0.005	21.504	0.024	0.024	0.000	0.000	0.000	0.000
149	A	684	ALA	0	0.025	0.020	23.673	0.012	0.012	0.000	0.000	0.000	0.000
150	A	685	VAL	0	0.016	-0.003	25.900	0.011	0.011	0.000	0.000	0.000	0.000
151	A	686	GLU	-1	-0.805	-0.879	21.994	0.219	0.219	0.000	0.000	0.000	0.000
152	A	687	LEU	0	0.035	0.029	25.248	0.008	0.008	0.000	0.000	0.000	0.000
153	A	688	GLU	-1	-0.786	-0.877	27.073	0.075	0.075	0.000	0.000	0.000	0.000
154	A	689	LYS	1	0.787	0.870	25.587	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	690	VAL	0	-0.038	-0.010	26.360	0.015	0.015	0.000	0.000	0.000	0.000
156	A	691	VAL	0	0.053	0.039	28.784	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	692	LEU	0	-0.023	-0.026	31.910	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	693	LYS	1	0.851	0.946	26.517	-0.197	-0.197	0.000	0.000	0.000	0.000
159	A	694	SER	0	-0.012	-0.012	31.253	0.005	0.005	0.000	0.000	0.000	0.000
160	A	695	THR	0	-0.028	-0.012	33.644	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	696	PHE	0	-0.013	-0.020	33.712	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	697	ASN	0	-0.015	-0.010	38.602	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	698	ARG	1	0.828	0.876	40.932	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	699	LEU	0	0.018	0.037	40.628	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	700	GLY	0	0.059	0.024	37.530	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	701	GLY	0	0.005	-0.009	36.740	0.002	0.002	0.000	0.000	0.000	0.000
167	A	702	LEU	0	0.010	0.020	38.015	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	703	GLN	0	-0.011	-0.014	31.794	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	704	PHE	0	0.014	-0.005	31.054	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	705	ASP	-1	-0.831	-0.877	33.955	0.005	0.005	0.000	0.000	0.000	0.000
171	A	706	LYS	1	0.858	0.937	34.490	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	707	GLU	-1	-0.774	-0.849	30.012	0.047	0.047	0.000	0.000	0.000	0.000
173	A	708	LEU	0	-0.013	-0.008	30.323	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	709	ARG	1	0.812	0.864	31.422	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	710	SER	0	-0.004	-0.008	29.636	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	711	LEU	0	0.003	0.004	24.467	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	712	ILE	0	-0.017	-0.009	27.655	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	713	ALA	0	-0.005	0.009	30.122	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	714	TYR	0	0.080	0.038	21.660	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	715	LEU	0	0.030	0.017	23.077	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	716	THR	0	-0.088	-0.065	26.473	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	717	THR	0	-0.083	-0.043	26.558	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	718	VAL	0	-0.022	-0.001	22.648	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	719	THR	0	0.032	0.027	24.837	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	720	THR	0	0.034	0.034	27.159	0.010	0.010	0.000	0.000	0.000	0.000
186	A	721	TRP	0	0.044	0.003	30.783	0.008	0.008	0.000	0.000	0.000	0.000
187	A	722	THR	0	-0.014	-0.016	30.880	0.009	0.009	0.000	0.000	0.000	0.000
188	A	723	ILE	0	0.015	0.016	28.630	0.012	0.012	0.000	0.000	0.000	0.000
189	A	724	ARG	1	0.961	0.976	31.068	0.047	0.047	0.000	0.000	0.000	0.000
190	A	725	ASP	-1	-0.800	-0.891	34.650	0.003	0.003	0.000	0.000	0.000	0.000
191	A	726	LYS	1	0.821	0.920	27.301	0.037	0.037	0.000	0.000	0.000	0.000
192	A	727	PHE	0	0.066	0.022	26.917	0.010	0.010	0.000	0.000	0.000	0.000
193	A	728	ALA	0	-0.006	0.028	32.581	0.003	0.003	0.000	0.000	0.000	0.000
194	A	729	ARG	1	0.746	0.832	34.394	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	730	LEU	0	0.050	0.033	29.629	0.000	0.000	0.000	0.000	0.000	0.000
196	A	731	SER	0	0.005	-0.011	34.246	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	732	GLN	0	0.004	0.014	36.741	0.003	0.003	0.000	0.000	0.000	0.000
198	A	733	MET	0	-0.029	-0.013	35.250	0.003	0.003	0.000	0.000	0.000	0.000
199	A	734	ALA	0	0.045	0.021	35.940	0.002	0.002	0.000	0.000	0.000	0.000
200	A	735	THR	0	-0.017	-0.009	37.838	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	736	ILE	0	-0.035	-0.023	40.971	0.000	0.000	0.000	0.000	0.000	0.000
202	A	737	LEU	0	-0.030	-0.019	36.663	0.000	0.000	0.000	0.000	0.000	0.000
203	A	738	ASN	0	-0.021	-0.024	39.119	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	739	LEU	0	-0.041	0.022	42.732	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	740	GLU	-1	-0.758	-0.861	46.242	0.026	0.026	0.000	0.000	0.000	0.000
206	A	741	ARG	1	0.868	0.922	48.851	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	742	VAL	0	0.047	0.027	48.313	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	743	THR	0	-0.022	-0.038	49.702	0.000	0.000	0.000	0.000	0.000	0.000
209	A	744	GLU	-1	-0.774	-0.852	49.101	0.021	0.021	0.000	0.000	0.000	0.000
210	A	745	ILE	0	0.017	0.015	45.605	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	746	LEU	0	-0.048	-0.036	49.053	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	747	ASP	-1	-0.904	-0.938	52.081	0.017	0.017	0.000	0.000	0.000	0.000
213	A	748	TYR	0	-0.060	-0.041	47.922	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	749	TRP	0	0.004	-0.001	45.277	0.001	0.001	0.000	0.000	0.000	0.000
215	A	750	GLY	0	0.013	0.005	50.190	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	751	PRO	0	-0.025	-0.006	52.105	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	752	ASN	0	-0.024	-0.028	53.152	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	753	SER	0	-0.037	-0.014	48.350	0.000	0.000	0.000	0.000	0.000	0.000
219	A	754	GLY	0	0.024	0.016	49.322	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	755	PRO	0	-0.040	-0.018	47.641	0.000	0.000	0.000	0.000	0.000	0.000
221	A	756	LEU	0	-0.029	-0.008	42.721	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	757	THR	0	-0.002	-0.004	43.876	0.003	0.003	0.000	0.000	0.000	0.000
223	A	758	TRP	0	-0.006	-0.023	42.594	0.002	0.002	0.000	0.000	0.000	0.000
224	A	759	ARG	1	0.780	0.871	36.352	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	760	LEU	0	0.002	0.013	37.554	0.005	0.005	0.000	0.000	0.000	0.000
226	A	761	THR	0	0.008	-0.036	41.134	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	762	PRO	0	0.029	-0.006	43.780	0.002	0.002	0.000	0.000	0.000	0.000
228	A	763	ALA	0	-0.036	0.003	42.904	0.000	0.000	0.000	0.000	0.000	0.000
229	A	764	GLU	-1	-0.694	-0.807	38.178	0.065	0.065	0.000	0.000	0.000	0.000
230	A	765	VAL	0	0.023	0.013	40.997	0.001	0.001	0.000	0.000	0.000	0.000
231	A	766	ARG	1	0.889	0.937	43.223	-0.051	-0.051	0.000	0.000	0.000	0.000
232	A	767	GLN	0	-0.004	0.002	36.644	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	768	VAL	0	0.033	0.003	37.712	0.003	0.003	0.000	0.000	0.000	0.000
234	A	769	LEU	0	-0.027	-0.011	40.134	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	770	ALA	0	-0.043	-0.029	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	771	LEU	0	-0.014	0.017	36.294	0.003	0.003	0.000	0.000	0.000	0.000
237	A	772	ARG	1	0.715	0.842	39.937	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	773	ILE	0	0.016	0.006	41.759	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	774	ASP	-1	-0.819	-0.880	43.676	0.046	0.046	0.000	0.000	0.000	0.000
240	A	775	PHE	0	-0.061	-0.034	45.530	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	776	ARG	1	0.914	0.950	47.465	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	777	SER	0	0.046	-0.009	48.222	0.000	0.000	0.000	0.000	0.000	0.000
243	A	778	GLU	-1	-0.856	-0.907	49.418	0.053	0.053	0.000	0.000	0.000	0.000
244	A	779	ASP	-1	-0.814	-0.911	52.056	0.037	0.037	0.000	0.000	0.000	0.000
245	A	780	ILE	0	0.040	0.025	45.914	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	781	LYS	1	0.831	0.911	49.083	-0.059	-0.059	0.000	0.000	0.000	0.000
247	A	782	ARG	1	0.846	0.922	52.050	-0.035	-0.035	0.000	0.000	0.000	0.000
248	A	783	LEU	0	0.002	0.007	49.207	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	784	ARG	1	0.914	0.967	52.467	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	785	LEU	0	0.022	0.036	47.591	-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)