FMO DATABASE

FMODB ID: 37JNL

Calculation Name: 1KZ7-A-Xray372

Preferred Name: Cell division control protein 42 homolog

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1KZ7

Chain ID: A

ChEMBL ID: CHEMBL6088

UniProt ID: P60953

Base Structure: X-ray

Registration Date: 2023-09-27

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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5194071.55192
FMO2-HF: Nuclear repulsion	5051991.884695
FMO2-HF: Total energy	-142079.667225
FMO2-MP2: Total energy	-142485.285686

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:624:GLU)

Summations of interaction energy for fragment #1(A:624:GLU)

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.
45.502	53.079	4.522	-4.79	-7.309	0

Interaction energy analysis for fragmet #1(A:624:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.947 / q_NPA : -0.978

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	626	GLU	-1	-0.875	-0.951	2.526	39.878	45.611	1.463	-3.054	-4.141	-0.005
4	A	627	GLU	-1	-0.864	-0.941	1.970	35.989	37.272	3.053	-1.638	-2.699	0.004
5	A	628	SER	0	-0.061	-0.036	3.533	-9.725	-9.164	0.006	-0.098	-0.469	0.001
6	A	629	LEU	0	-0.054	-0.028	5.752	-4.859	-4.859	0.000	0.000	0.000	0.000
7	A	630	ALA	0	-0.003	0.013	6.504	-3.696	-3.696	0.000	0.000	0.000	0.000
8	A	631	ILE	0	0.006	-0.001	6.863	-4.047	-4.047	0.000	0.000	0.000	0.000
9	A	632	LEU	0	-0.052	-0.022	9.468	-2.776	-2.776	0.000	0.000	0.000	0.000
10	A	633	ARG	1	0.860	0.917	8.049	-30.195	-30.195	0.000	0.000	0.000	0.000
11	A	634	ARG	1	0.818	0.904	11.983	-20.684	-20.684	0.000	0.000	0.000	0.000
12	A	635	HIS	0	-0.008	-0.004	12.786	-2.012	-2.012	0.000	0.000	0.000	0.000
13	A	636	VAL	0	0.012	0.002	15.561	-1.175	-1.175	0.000	0.000	0.000	0.000
14	A	637	MET	0	-0.017	0.001	16.690	-0.948	-0.948	0.000	0.000	0.000	0.000
15	A	638	ASN	0	0.023	0.019	17.536	-0.554	-0.554	0.000	0.000	0.000	0.000
16	A	639	GLU	-1	-0.901	-0.938	19.746	12.611	12.611	0.000	0.000	0.000	0.000
17	A	640	LEU	0	-0.035	0.000	21.285	-0.842	-0.842	0.000	0.000	0.000	0.000
18	A	641	LEU	0	0.016	0.017	22.518	-0.648	-0.648	0.000	0.000	0.000	0.000
19	A	642	ASP	-1	-0.830	-0.915	23.440	12.104	12.104	0.000	0.000	0.000	0.000
20	A	643	THR	0	-0.066	-0.069	25.336	-0.639	-0.639	0.000	0.000	0.000	0.000
21	A	644	GLU	-1	-0.741	-0.826	27.062	9.941	9.941	0.000	0.000	0.000	0.000
22	A	645	ARG	1	0.772	0.870	24.516	-12.330	-12.330	0.000	0.000	0.000	0.000
23	A	646	ALA	0	0.105	0.056	29.946	-0.366	-0.366	0.000	0.000	0.000	0.000
24	A	647	TYR	0	-0.009	-0.020	31.419	-0.478	-0.478	0.000	0.000	0.000	0.000
25	A	648	VAL	0	-0.014	-0.013	32.923	-0.372	-0.372	0.000	0.000	0.000	0.000
26	A	649	GLU	-1	-0.900	-0.960	32.509	9.119	9.119	0.000	0.000	0.000	0.000
27	A	650	GLU	-1	-0.829	-0.916	35.148	8.421	8.421	0.000	0.000	0.000	0.000
28	A	651	LEU	0	-0.029	-0.017	37.184	-0.309	-0.309	0.000	0.000	0.000	0.000
29	A	652	LEU	0	-0.002	0.018	38.950	-0.237	-0.237	0.000	0.000	0.000	0.000
30	A	653	CYS	0	-0.019	-0.003	40.376	-0.240	-0.240	0.000	0.000	0.000	0.000
31	A	654	VAL	0	0.007	0.003	42.178	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	655	LEU	0	-0.019	-0.021	42.149	-0.233	-0.233	0.000	0.000	0.000	0.000
33	A	656	GLU	-1	-0.914	-0.958	44.106	6.983	6.983	0.000	0.000	0.000	0.000
34	A	657	GLY	0	0.008	-0.008	46.003	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	658	TYR	0	-0.006	-0.024	45.396	-0.059	-0.059	0.000	0.000	0.000	0.000
36	A	659	ALA	0	-0.033	-0.017	48.060	-0.160	-0.160	0.000	0.000	0.000	0.000
37	A	660	ALA	0	0.036	0.013	49.370	-0.152	-0.152	0.000	0.000	0.000	0.000
38	A	661	GLU	-1	-0.761	-0.860	51.099	5.804	5.804	0.000	0.000	0.000	0.000
39	A	662	MET	0	-0.075	-0.029	52.518	-0.143	-0.143	0.000	0.000	0.000	0.000
40	A	663	ASP	-1	-0.820	-0.889	53.937	5.757	5.757	0.000	0.000	0.000	0.000
41	A	664	ASN	0	-0.016	-0.004	54.897	-0.195	-0.195	0.000	0.000	0.000	0.000
42	A	665	PRO	0	0.033	-0.002	57.358	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	666	LEU	0	-0.034	-0.019	57.960	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	667	MET	0	-0.035	0.006	54.286	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	668	ALA	0	-0.020	-0.008	58.911	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	669	HIS	0	-0.051	-0.022	61.280	-0.116	-0.116	0.000	0.000	0.000	0.000
47	A	670	LEU	0	-0.008	0.001	57.829	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	671	ILE	0	-0.016	0.001	56.264	0.050	0.050	0.000	0.000	0.000	0.000
49	A	672	SER	0	0.031	0.018	60.143	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	673	THR	0	0.117	0.044	60.889	0.055	0.055	0.000	0.000	0.000	0.000
51	A	674	GLY	0	-0.043	-0.017	61.590	0.041	0.041	0.000	0.000	0.000	0.000
52	A	675	LEU	0	-0.038	-0.025	55.172	0.033	0.033	0.000	0.000	0.000	0.000
53	A	676	GLN	0	0.056	0.016	56.882	0.013	0.013	0.000	0.000	0.000	0.000
54	A	677	ASN	0	-0.024	-0.022	57.009	0.101	0.101	0.000	0.000	0.000	0.000
55	A	678	LYS	1	0.870	0.949	55.945	-5.327	-5.327	0.000	0.000	0.000	0.000
56	A	679	LYS	1	0.873	0.934	51.358	-5.914	-5.914	0.000	0.000	0.000	0.000
57	A	680	ASN	0	0.023	0.001	50.833	0.084	0.084	0.000	0.000	0.000	0.000
58	A	681	ILE	0	-0.021	-0.004	50.446	0.099	0.099	0.000	0.000	0.000	0.000
59	A	682	LEU	0	0.000	0.012	49.533	0.089	0.089	0.000	0.000	0.000	0.000
60	A	683	PHE	0	0.071	0.024	46.219	0.113	0.113	0.000	0.000	0.000	0.000
61	A	684	GLY	0	0.016	0.013	45.813	0.172	0.172	0.000	0.000	0.000	0.000
62	A	685	ASN	0	-0.088	-0.070	42.653	-0.135	-0.135	0.000	0.000	0.000	0.000
63	A	686	MET	0	0.049	0.028	41.407	0.123	0.123	0.000	0.000	0.000	0.000
64	A	687	GLU	-1	-0.828	-0.896	41.609	6.981	6.981	0.000	0.000	0.000	0.000
65	A	688	GLU	-1	-0.831	-0.887	42.264	7.165	7.165	0.000	0.000	0.000	0.000
66	A	689	ILE	0	-0.014	-0.008	37.274	0.151	0.151	0.000	0.000	0.000	0.000
67	A	690	TYR	0	0.037	0.021	37.616	0.248	0.248	0.000	0.000	0.000	0.000
68	A	691	HIS	0	-0.024	-0.029	37.713	0.364	0.364	0.000	0.000	0.000	0.000
69	A	692	PHE	0	0.003	0.007	33.419	0.089	0.089	0.000	0.000	0.000	0.000
70	A	693	HIS	0	0.015	0.002	31.708	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	694	ASN	0	-0.016	-0.008	33.197	0.094	0.094	0.000	0.000	0.000	0.000
72	A	695	ARG	1	0.865	0.933	34.961	-7.553	-7.553	0.000	0.000	0.000	0.000
73	A	696	ILE	0	-0.049	-0.024	32.908	0.066	0.066	0.000	0.000	0.000	0.000
74	A	697	PHE	0	0.018	0.009	27.641	0.269	0.269	0.000	0.000	0.000	0.000
75	A	698	LEU	0	0.035	0.015	28.085	0.387	0.387	0.000	0.000	0.000	0.000
76	A	699	ARG	1	0.836	0.906	27.991	-9.446	-9.446	0.000	0.000	0.000	0.000
77	A	700	GLU	-1	-0.764	-0.842	27.845	10.142	10.142	0.000	0.000	0.000	0.000
78	A	701	LEU	0	0.052	0.022	24.077	0.565	0.565	0.000	0.000	0.000	0.000
79	A	702	GLU	-1	-0.840	-0.918	23.322	11.875	11.875	0.000	0.000	0.000	0.000
80	A	703	SER	0	-0.056	-0.033	23.428	0.288	0.288	0.000	0.000	0.000	0.000
81	A	704	CYS	0	-0.051	-0.025	20.722	0.262	0.262	0.000	0.000	0.000	0.000
82	A	705	ILE	0	-0.024	0.002	18.808	0.898	0.898	0.000	0.000	0.000	0.000
83	A	706	ASP	-1	-0.879	-0.946	16.396	17.497	17.497	0.000	0.000	0.000	0.000
84	A	707	CYS	0	-0.065	-0.024	14.017	1.523	1.523	0.000	0.000	0.000	0.000
85	A	708	PRO	0	0.047	0.028	13.578	-0.882	-0.882	0.000	0.000	0.000	0.000
86	A	709	GLU	-1	-0.733	-0.877	12.203	22.947	22.947	0.000	0.000	0.000	0.000
87	A	710	LEU	0	0.007	-0.010	16.293	-1.041	-1.041	0.000	0.000	0.000	0.000
88	A	711	VAL	0	-0.007	0.001	19.395	-0.951	-0.951	0.000	0.000	0.000	0.000
89	A	712	GLY	0	-0.008	-0.013	20.933	-0.683	-0.683	0.000	0.000	0.000	0.000
90	A	713	ARG	1	0.739	0.809	20.041	-15.140	-15.140	0.000	0.000	0.000	0.000
91	A	714	CYS	0	0.053	0.045	24.582	-0.559	-0.559	0.000	0.000	0.000	0.000
92	A	715	PHE	0	-0.003	-0.021	24.384	-0.541	-0.541	0.000	0.000	0.000	0.000
93	A	716	LEU	0	-0.019	-0.006	26.157	-0.450	-0.450	0.000	0.000	0.000	0.000
94	A	717	GLU	-1	-0.965	-0.987	27.096	10.887	10.887	0.000	0.000	0.000	0.000
95	A	718	ARG	1	0.781	0.863	30.904	-9.794	-9.794	0.000	0.000	0.000	0.000
96	A	719	MET	0	-0.049	-0.020	31.036	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	720	GLU	-1	-0.965	-0.970	33.629	7.658	7.658	0.000	0.000	0.000	0.000
98	A	721	GLU	-1	-0.794	-0.900	35.770	8.652	8.652	0.000	0.000	0.000	0.000
99	A	722	PHE	0	0.009	-0.001	30.377	-0.213	-0.213	0.000	0.000	0.000	0.000
100	A	723	GLN	0	-0.005	-0.013	35.969	0.061	0.061	0.000	0.000	0.000	0.000
101	A	724	ILE	0	-0.040	-0.005	37.844	-0.240	-0.240	0.000	0.000	0.000	0.000
102	A	725	TYR	0	0.007	-0.010	34.465	-0.208	-0.208	0.000	0.000	0.000	0.000
103	A	726	GLU	-1	-0.910	-0.944	39.446	7.174	7.174	0.000	0.000	0.000	0.000
104	A	727	LYS	1	0.813	0.884	41.938	-7.025	-7.025	0.000	0.000	0.000	0.000
105	A	728	TYR	0	-0.045	-0.020	41.487	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	729	CYS	0	-0.026	-0.019	40.485	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	730	GLN	0	0.007	-0.023	43.242	-0.262	-0.262	0.000	0.000	0.000	0.000
108	A	731	ASN	0	-0.085	-0.044	46.377	-0.318	-0.318	0.000	0.000	0.000	0.000
109	A	732	LYS	1	0.871	0.937	43.542	-6.935	-6.935	0.000	0.000	0.000	0.000
110	A	733	PRO	0	0.027	0.014	46.350	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	734	ARG	1	0.893	0.944	49.084	-6.318	-6.318	0.000	0.000	0.000	0.000
112	A	735	SER	0	-0.014	-0.008	48.035	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	736	GLU	-1	-0.868	-0.930	47.287	6.554	6.554	0.000	0.000	0.000	0.000
114	A	737	SER	0	-0.022	-0.035	50.096	-0.124	-0.124	0.000	0.000	0.000	0.000
115	A	738	LEU	0	-0.033	-0.008	53.080	-0.122	-0.122	0.000	0.000	0.000	0.000
116	A	739	TRP	0	0.033	0.023	48.806	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	740	ARG	1	0.811	0.867	50.244	-6.114	-6.114	0.000	0.000	0.000	0.000
118	A	741	GLN	0	-0.082	-0.033	54.472	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	742	CYS	0	-0.064	-0.025	55.065	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	743	SER	0	0.027	0.009	52.051	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	744	ASP	-1	-0.913	-0.949	53.480	5.515	5.515	0.000	0.000	0.000	0.000
122	A	745	CYS	0	-0.047	0.001	56.288	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	746	PRO	0	0.044	-0.004	55.964	0.104	0.104	0.000	0.000	0.000	0.000
124	A	747	PHE	0	0.051	0.024	52.716	0.061	0.061	0.000	0.000	0.000	0.000
125	A	748	PHE	0	0.037	0.013	51.064	0.101	0.101	0.000	0.000	0.000	0.000
126	A	749	GLN	0	-0.028	-0.019	51.429	0.118	0.118	0.000	0.000	0.000	0.000
127	A	750	GLU	-1	-0.867	-0.922	52.475	5.750	5.750	0.000	0.000	0.000	0.000
128	A	751	CYS	0	-0.032	-0.013	49.986	0.052	0.052	0.000	0.000	0.000	0.000
129	A	752	GLN	0	-0.043	-0.033	46.926	0.055	0.055	0.000	0.000	0.000	0.000
130	A	753	LYS	1	0.819	0.894	48.004	-5.607	-5.607	0.000	0.000	0.000	0.000
131	A	754	LYS	1	0.822	0.891	49.472	-5.832	-5.832	0.000	0.000	0.000	0.000
132	A	755	LEU	0	-0.010	0.009	44.413	0.065	0.065	0.000	0.000	0.000	0.000
133	A	756	ASP	-1	-0.854	-0.909	44.087	7.216	7.216	0.000	0.000	0.000	0.000
134	A	757	HIS	0	0.062	0.058	40.758	0.147	0.147	0.000	0.000	0.000	0.000
135	A	758	LYS	1	0.774	0.869	42.175	-7.313	-7.313	0.000	0.000	0.000	0.000
136	A	759	LEU	0	-0.033	-0.007	39.254	0.004	0.004	0.000	0.000	0.000	0.000
137	A	760	SER	0	0.029	0.000	43.807	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	761	LEU	0	0.020	0.025	44.537	0.162	0.162	0.000	0.000	0.000	0.000
139	A	762	ASP	-1	-0.800	-0.878	44.556	6.963	6.963	0.000	0.000	0.000	0.000
140	A	763	SER	0	-0.024	-0.031	40.823	0.206	0.206	0.000	0.000	0.000	0.000
141	A	764	TYR	0	0.011	-0.024	39.346	0.288	0.288	0.000	0.000	0.000	0.000
142	A	765	LEU	0	-0.022	0.001	40.663	0.121	0.121	0.000	0.000	0.000	0.000
143	A	766	LEU	0	0.004	0.006	39.692	0.043	0.043	0.000	0.000	0.000	0.000
144	A	767	LYS	1	0.817	0.924	35.773	-8.368	-8.368	0.000	0.000	0.000	0.000
145	A	768	PRO	0	0.021	0.021	35.815	0.266	0.266	0.000	0.000	0.000	0.000
146	A	769	VAL	0	0.011	-0.006	35.985	0.190	0.190	0.000	0.000	0.000	0.000
147	A	770	GLN	0	-0.039	-0.015	34.158	0.317	0.317	0.000	0.000	0.000	0.000
148	A	771	ARG	1	0.849	0.938	26.737	-10.510	-10.510	0.000	0.000	0.000	0.000
149	A	772	ILE	0	0.044	0.029	30.928	0.339	0.339	0.000	0.000	0.000	0.000
150	A	773	THR	0	-0.056	-0.045	31.333	0.301	0.301	0.000	0.000	0.000	0.000
151	A	774	LYS	1	0.852	0.917	27.386	-9.621	-9.621	0.000	0.000	0.000	0.000
152	A	775	TYR	0	0.032	-0.006	26.385	0.311	0.311	0.000	0.000	0.000	0.000
153	A	776	GLN	0	-0.011	-0.013	25.460	0.390	0.390	0.000	0.000	0.000	0.000
154	A	777	LEU	0	-0.071	-0.035	24.692	0.334	0.334	0.000	0.000	0.000	0.000
155	A	778	LEU	0	0.060	0.027	21.783	0.511	0.511	0.000	0.000	0.000	0.000
156	A	779	LEU	0	0.038	0.028	20.569	0.739	0.739	0.000	0.000	0.000	0.000
157	A	780	LYS	1	0.926	0.965	20.511	-11.593	-11.593	0.000	0.000	0.000	0.000
158	A	781	GLU	-1	-0.787	-0.864	17.550	16.423	16.423	0.000	0.000	0.000	0.000
159	A	782	MET	0	0.031	0.028	16.076	1.361	1.361	0.000	0.000	0.000	0.000
160	A	783	LEU	0	-0.032	0.008	15.594	1.214	1.214	0.000	0.000	0.000	0.000
161	A	784	LYS	1	0.722	0.848	15.546	-15.760	-15.760	0.000	0.000	0.000	0.000
162	A	785	TYR	0	0.000	-0.026	11.468	0.770	0.770	0.000	0.000	0.000	0.000
163	A	786	SER	0	0.065	0.000	11.360	1.988	1.988	0.000	0.000	0.000	0.000
164	A	787	LYS	1	0.830	0.923	13.493	-16.603	-16.603	0.000	0.000	0.000	0.000
165	A	788	HIS	0	-0.002	0.000	8.302	-2.597	-2.597	0.000	0.000	0.000	0.000
166	A	789	CYS	0	-0.080	-0.035	11.476	1.240	1.240	0.000	0.000	0.000	0.000
167	A	790	GLU	-1	-0.813	-0.882	13.451	14.686	14.686	0.000	0.000	0.000	0.000
168	A	791	GLY	0	0.089	0.052	16.122	0.269	0.269	0.000	0.000	0.000	0.000
169	A	792	ALA	0	-0.047	-0.024	16.487	-0.708	-0.708	0.000	0.000	0.000	0.000
170	A	793	GLU	-1	-0.956	-0.982	18.307	12.927	12.927	0.000	0.000	0.000	0.000
171	A	794	ASP	-1	-0.749	-0.854	21.942	13.154	13.154	0.000	0.000	0.000	0.000
172	A	795	LEU	0	0.001	0.002	17.403	-0.581	-0.581	0.000	0.000	0.000	0.000
173	A	796	GLN	0	-0.039	-0.013	21.670	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	797	GLU	-1	-0.902	-0.940	23.538	10.290	10.290	0.000	0.000	0.000	0.000
175	A	798	ALA	0	0.043	0.037	24.474	-0.528	-0.528	0.000	0.000	0.000	0.000
176	A	799	LEU	0	-0.036	-0.013	23.452	-0.468	-0.468	0.000	0.000	0.000	0.000
177	A	800	SER	0	-0.072	-0.067	26.221	-0.478	-0.478	0.000	0.000	0.000	0.000
178	A	801	SER	0	-0.022	-0.014	29.059	-0.538	-0.538	0.000	0.000	0.000	0.000
179	A	802	ILE	0	0.012	0.008	28.409	-0.396	-0.396	0.000	0.000	0.000	0.000
180	A	803	LEU	0	-0.044	-0.023	28.140	-0.339	-0.339	0.000	0.000	0.000	0.000
181	A	804	GLY	0	-0.012	0.003	31.748	-0.335	-0.335	0.000	0.000	0.000	0.000
182	A	805	ILE	0	0.026	0.020	34.214	-0.312	-0.312	0.000	0.000	0.000	0.000
183	A	806	LEU	0	-0.018	-0.007	31.575	-0.289	-0.289	0.000	0.000	0.000	0.000
184	A	807	LYS	1	0.807	0.882	35.591	-8.091	-8.091	0.000	0.000	0.000	0.000
185	A	808	ALA	0	0.004	0.006	37.642	-0.259	-0.259	0.000	0.000	0.000	0.000
186	A	809	VAL	0	0.074	0.031	38.446	-0.275	-0.275	0.000	0.000	0.000	0.000
187	A	810	ASN	0	0.010	0.008	39.517	-0.272	-0.272	0.000	0.000	0.000	0.000
188	A	811	ASP	-1	-0.840	-0.915	41.250	7.298	7.298	0.000	0.000	0.000	0.000
189	A	812	SER	0	-0.041	-0.025	43.492	-0.253	-0.253	0.000	0.000	0.000	0.000
190	A	813	MET	0	0.014	0.011	43.565	-0.189	-0.189	0.000	0.000	0.000	0.000
191	A	814	HIS	0	-0.015	0.001	43.635	-0.335	-0.335	0.000	0.000	0.000	0.000
192	A	815	LEU	0	-0.030	-0.022	47.745	-0.173	-0.173	0.000	0.000	0.000	0.000
193	A	816	ILE	0	-0.007	-0.005	48.725	-0.157	-0.157	0.000	0.000	0.000	0.000
194	A	817	ALA	0	0.023	0.032	51.054	-0.111	-0.111	0.000	0.000	0.000	0.000
195	A	818	ILE	0	-0.046	-0.023	52.176	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	819	THR	0	-0.002	0.001	54.926	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	820	GLY	0	0.004	-0.003	58.678	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	821	TYR	0	-0.004	-0.021	57.959	0.004	0.004	0.000	0.000	0.000	0.000
199	A	822	ASP	-1	-0.895	-0.934	60.692	4.953	4.953	0.000	0.000	0.000	0.000
200	A	823	GLY	0	-0.002	-0.007	60.778	-0.049	-0.049	0.000	0.000	0.000	0.000
201	A	824	ASN	0	-0.009	-0.014	55.999	0.124	0.124	0.000	0.000	0.000	0.000
202	A	825	LEU	0	0.019	-0.007	53.218	0.039	0.039	0.000	0.000	0.000	0.000
203	A	826	GLY	0	0.023	0.016	52.081	0.118	0.118	0.000	0.000	0.000	0.000
204	A	827	ASP	-1	-0.826	-0.900	52.920	5.628	5.628	0.000	0.000	0.000	0.000
205	A	828	LEU	0	-0.066	-0.020	53.117	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	829	GLY	0	0.011	0.010	50.907	0.054	0.054	0.000	0.000	0.000	0.000
207	A	830	LYS	1	0.891	0.926	44.208	-6.872	-6.872	0.000	0.000	0.000	0.000
208	A	831	LEU	0	-0.033	-0.011	45.584	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	832	LEU	0	0.000	0.001	43.350	0.151	0.151	0.000	0.000	0.000	0.000
210	A	833	MET	0	-0.018	-0.011	40.584	0.285	0.285	0.000	0.000	0.000	0.000
211	A	834	GLN	0	0.009	0.002	43.204	-0.349	-0.349	0.000	0.000	0.000	0.000
212	A	835	GLY	0	0.024	0.023	44.612	0.185	0.185	0.000	0.000	0.000	0.000
213	A	836	SER	0	0.018	0.014	46.569	-0.203	-0.203	0.000	0.000	0.000	0.000
214	A	837	PHE	0	-0.022	-0.019	45.819	0.115	0.115	0.000	0.000	0.000	0.000
215	A	838	SER	0	-0.024	-0.010	50.042	-0.102	-0.102	0.000	0.000	0.000	0.000
216	A	839	VAL	0	-0.020	-0.017	52.056	0.075	0.075	0.000	0.000	0.000	0.000
217	A	840	TRP	0	0.019	-0.005	52.722	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	841	THR	0	-0.040	-0.021	57.551	0.031	0.031	0.000	0.000	0.000	0.000
219	A	842	ASP	-1	-0.813	-0.900	60.092	5.040	5.040	0.000	0.000	0.000	0.000
220	A	843	HIS	0	0.015	0.018	60.364	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	844	LYS	1	0.923	0.961	63.964	-4.689	-4.689	0.000	0.000	0.000	0.000
222	A	845	LYS	1	0.762	0.873	64.386	-4.898	-4.898	0.000	0.000	0.000	0.000
223	A	846	GLY	0	0.047	0.017	69.887	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	847	HIS	0	-0.018	0.004	71.041	0.095	0.095	0.000	0.000	0.000	0.000
225	A	848	THR	0	-0.023	-0.019	68.273	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	849	LYS	1	0.853	0.917	66.149	-4.701	-4.701	0.000	0.000	0.000	0.000
227	A	850	VAL	0	0.040	0.031	63.215	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	851	LYS	1	0.976	0.991	65.688	-4.624	-4.624	0.000	0.000	0.000	0.000
229	A	852	GLU	-1	-0.782	-0.850	61.587	5.112	5.112	0.000	0.000	0.000	0.000
230	A	853	LEU	0	0.000	-0.015	63.299	0.001	0.001	0.000	0.000	0.000	0.000
231	A	854	ALA	0	-0.005	0.005	59.577	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	855	ARG	1	0.966	0.990	60.605	-4.621	-4.621	0.000	0.000	0.000	0.000
233	A	856	PHE	0	0.040	0.014	61.360	0.001	0.001	0.000	0.000	0.000	0.000
234	A	857	LYS	1	0.957	0.983	57.041	-5.355	-5.355	0.000	0.000	0.000	0.000
235	A	858	PRO	0	0.011	0.021	55.101	-0.054	-0.054	0.000	0.000	0.000	0.000
236	A	859	MET	0	-0.005	0.003	57.215	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	860	GLN	0	0.022	0.010	52.338	0.031	0.031	0.000	0.000	0.000	0.000
238	A	861	ARG	1	0.773	0.856	53.702	-5.526	-5.526	0.000	0.000	0.000	0.000
239	A	862	HIS	0	0.041	0.022	47.701	0.023	0.023	0.000	0.000	0.000	0.000
240	A	863	LEU	0	-0.051	-0.010	49.755	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	864	PHE	0	0.042	0.000	48.695	0.126	0.126	0.000	0.000	0.000	0.000
242	A	865	LEU	0	-0.016	0.007	45.911	-0.145	-0.145	0.000	0.000	0.000	0.000
243	A	866	HIS	1	0.873	0.928	47.639	-6.113	-6.113	0.000	0.000	0.000	0.000
244	A	867	GLU	-1	-0.782	-0.870	47.062	6.648	6.648	0.000	0.000	0.000	0.000
245	A	868	LYS	1	0.928	0.959	49.766	-5.834	-5.834	0.000	0.000	0.000	0.000
246	A	869	ALA	0	-0.015	-0.005	52.776	-0.134	-0.134	0.000	0.000	0.000	0.000
247	A	870	VAL	0	0.002	0.014	51.109	0.136	0.136	0.000	0.000	0.000	0.000
248	A	871	LEU	0	-0.002	0.007	52.958	-0.144	-0.144	0.000	0.000	0.000	0.000
249	A	872	PHE	0	-0.010	-0.016	53.503	0.112	0.112	0.000	0.000	0.000	0.000
250	A	873	CYS	0	-0.002	0.011	54.424	-0.142	-0.142	0.000	0.000	0.000	0.000
251	A	874	LYS	1	0.856	0.900	55.761	-5.152	-5.152	0.000	0.000	0.000	0.000
252	A	875	LYS	1	0.840	0.908	51.130	-6.096	-6.096	0.000	0.000	0.000	0.000
253	A	876	ARG	1	0.832	0.930	55.537	-5.323	-5.323	0.000	0.000	0.000	0.000
254	A	877	GLU	-1	-0.796	-0.903	52.829	5.987	5.987	0.000	0.000	0.000	0.000
255	A	878	GLU	-1	-0.887	-0.920	56.280	5.082	5.082	0.000	0.000	0.000	0.000
256	A	879	ASN	0	-0.030	-0.026	55.715	0.096	0.096	0.000	0.000	0.000	0.000
257	A	880	GLY	0	0.028	-0.005	59.240	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	881	GLU	-1	-0.892	-0.920	61.688	4.816	4.816	0.000	0.000	0.000	0.000
259	A	882	GLY	0	-0.004	-0.007	58.888	0.053	0.053	0.000	0.000	0.000	0.000
260	A	883	TYR	0	-0.103	-0.065	56.521	0.114	0.114	0.000	0.000	0.000	0.000
261	A	884	GLU	-1	-0.717	-0.827	51.260	6.242	6.242	0.000	0.000	0.000	0.000
262	A	885	LYS	1	0.891	0.945	50.504	-5.923	-5.923	0.000	0.000	0.000	0.000
263	A	886	ALA	0	0.011	0.020	49.435	0.064	0.064	0.000	0.000	0.000	0.000
264	A	887	PRO	0	-0.035	-0.010	49.826	-0.124	-0.124	0.000	0.000	0.000	0.000
265	A	888	SER	0	0.046	0.034	52.499	0.023	0.023	0.000	0.000	0.000	0.000
266	A	889	TYR	0	-0.024	-0.046	48.440	-0.093	-0.093	0.000	0.000	0.000	0.000
267	A	890	SER	0	-0.008	0.003	55.231	-0.040	-0.040	0.000	0.000	0.000	0.000
268	A	891	TYR	0	0.057	0.025	57.587	0.048	0.048	0.000	0.000	0.000	0.000
269	A	892	LYS	1	0.760	0.871	58.971	-5.216	-5.216	0.000	0.000	0.000	0.000
270	A	893	GLN	0	-0.024	-0.016	59.245	-0.142	-0.142	0.000	0.000	0.000	0.000
271	A	894	SER	0	0.030	0.010	57.592	0.141	0.141	0.000	0.000	0.000	0.000
272	A	895	LEU	0	-0.033	0.007	56.164	-0.096	-0.096	0.000	0.000	0.000	0.000
273	A	896	ASN	0	0.070	0.041	56.075	0.181	0.181	0.000	0.000	0.000	0.000
274	A	897	MET	0	0.062	0.011	50.683	-0.037	-0.037	0.000	0.000	0.000	0.000
275	A	898	THR	0	-0.028	-0.013	54.944	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	899	ALA	0	0.000	0.011	57.513	-0.051	-0.051	0.000	0.000	0.000	0.000
277	A	900	VAL	0	-0.064	-0.030	52.965	-0.043	-0.043	0.000	0.000	0.000	0.000
278	A	901	GLY	0	0.021	0.007	53.604	0.026	0.026	0.000	0.000	0.000	0.000
279	A	902	ILE	0	-0.049	-0.021	47.534	0.027	0.027	0.000	0.000	0.000	0.000
280	A	903	THR	0	-0.036	-0.031	51.700	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	904	GLU	-1	-0.824	-0.900	44.492	7.021	7.021	0.000	0.000	0.000	0.000
282	A	905	ASN	0	0.007	0.003	45.106	0.165	0.165	0.000	0.000	0.000	0.000
283	A	906	VAL	0	0.049	0.027	48.482	-0.136	-0.136	0.000	0.000	0.000	0.000
284	A	907	LYS	1	0.977	0.983	50.069	-5.410	-5.410	0.000	0.000	0.000	0.000
285	A	908	GLY	0	0.012	0.002	50.709	-0.074	-0.074	0.000	0.000	0.000	0.000
286	A	909	ASP	-1	-0.785	-0.876	46.935	6.562	6.562	0.000	0.000	0.000	0.000
287	A	910	THR	0	0.057	0.035	42.304	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	911	LYS	1	0.900	0.951	43.136	-6.621	-6.621	0.000	0.000	0.000	0.000
289	A	912	LYS	1	0.842	0.937	44.827	-5.949	-5.949	0.000	0.000	0.000	0.000
290	A	913	PHE	0	-0.010	-0.007	46.516	0.105	0.105	0.000	0.000	0.000	0.000
291	A	914	GLU	-1	-0.812	-0.865	49.448	5.541	5.541	0.000	0.000	0.000	0.000
292	A	915	ILE	0	0.029	0.021	49.980	0.096	0.096	0.000	0.000	0.000	0.000
293	A	916	TRP	0	-0.017	-0.016	53.433	-0.141	-0.141	0.000	0.000	0.000	0.000
294	A	917	TYR	0	0.048	0.017	56.628	0.085	0.085	0.000	0.000	0.000	0.000
295	A	918	ASN	0	-0.002	-0.019	59.465	0.014	0.014	0.000	0.000	0.000	0.000
296	A	919	ALA	0	0.007	0.005	59.923	-0.063	-0.063	0.000	0.000	0.000	0.000
297	A	920	ARG	1	0.764	0.854	57.392	-5.429	-5.429	0.000	0.000	0.000	0.000
298	A	921	GLU	-1	-0.795	-0.865	60.933	4.706	4.706	0.000	0.000	0.000	0.000
299	A	922	GLU	-1	-0.765	-0.853	61.380	5.030	5.030	0.000	0.000	0.000	0.000
300	A	923	VAL	0	-0.003	-0.008	57.313	0.099	0.099	0.000	0.000	0.000	0.000
301	A	924	TYR	0	-0.025	-0.049	55.581	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	925	ILE	0	-0.011	-0.009	53.110	0.112	0.112	0.000	0.000	0.000	0.000
303	A	926	ILE	0	0.013	0.011	48.869	-0.051	-0.051	0.000	0.000	0.000	0.000
304	A	927	GLN	0	-0.031	-0.040	48.429	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	928	ALA	0	0.025	0.021	43.844	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	929	PRO	0	-0.006	0.000	42.595	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	930	THR	0	-0.004	-0.030	38.333	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	931	PRO	0	0.023	-0.005	38.761	-0.144	-0.144	0.000	0.000	0.000	0.000
309	A	932	GLU	-1	-0.787	-0.871	34.793	8.158	8.158	0.000	0.000	0.000	0.000
310	A	933	ILE	0	0.023	0.013	37.918	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	934	LYS	1	0.809	0.898	40.471	-6.985	-6.985	0.000	0.000	0.000	0.000
312	A	935	ALA	0	0.003	0.006	38.460	-0.089	-0.089	0.000	0.000	0.000	0.000
313	A	936	ALA	0	0.038	0.024	38.387	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	937	TRP	0	0.015	0.007	39.930	-0.146	-0.146	0.000	0.000	0.000	0.000
315	A	938	VAL	0	-0.009	-0.006	43.051	-0.125	-0.125	0.000	0.000	0.000	0.000
316	A	939	ASN	0	-0.034	-0.020	39.063	-0.038	-0.038	0.000	0.000	0.000	0.000
317	A	940	ALA	0	0.035	0.022	41.863	-0.042	-0.042	0.000	0.000	0.000	0.000
318	A	941	ILE	0	0.029	0.006	43.318	-0.101	-0.101	0.000	0.000	0.000	0.000
319	A	942	ARG	1	0.856	0.914	43.961	-6.933	-6.933	0.000	0.000	0.000	0.000
320	A	943	LYS	1	0.916	0.972	39.432	-7.891	-7.891	0.000	0.000	0.000	0.000
321	A	944	VAL	0	0.035	0.037	44.413	-0.060	-0.060	0.000	0.000	0.000	0.000
322	A	945	LEU	0	-0.008	-0.008	47.646	-0.093	-0.093	0.000	0.000	0.000	0.000
323	A	946	THR	0	-0.026	-0.024	45.436	-0.106	-0.106	0.000	0.000	0.000	0.000
324	A	947	SER	0	-0.003	-0.015	46.090	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	948	GLN	0	-0.023	-0.024	48.292	-0.106	-0.106	0.000	0.000	0.000	0.000
326	A	949	LEU	0	-0.005	0.004	50.952	-0.124	-0.124	0.000	0.000	0.000	0.000
327	A	950	GLN	0	0.026	0.012	47.992	-0.206	-0.206	0.000	0.000	0.000	0.000
328	A	951	ALA	0	0.049	0.029	51.311	-0.084	-0.084	0.000	0.000	0.000	0.000
329	A	952	CYS	0	-0.069	-0.041	53.225	-0.148	-0.148	0.000	0.000	0.000	0.000
330	A	953	ARG	1	0.906	0.957	53.413	-5.875	-5.875	0.000	0.000	0.000	0.000
331	A	954	GLU	-1	-0.853	-0.928	50.798	6.172	6.172	0.000	0.000	0.000	0.000
332	A	955	ALA	0	-0.002	0.007	55.238	-0.096	-0.096	0.000	0.000	0.000	0.000
333	A	956	SER	0	-0.125	-0.076	58.248	-0.122	-0.122	0.000	0.000	0.000	0.000
334	A	957	GLN	0	0.033	0.005	54.972	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	958	HIS	0	-0.025	-0.016	54.924	-0.035	-0.035	0.000	0.000	0.000	0.000
336	A	959	ARG	1	0.974	0.989	60.022	-5.108	-5.108	0.000	0.000	0.000	0.000
337	A	960	ALA	0	-0.030	0.005	62.003	-0.093	-0.093	0.000	0.000	0.000	0.000
338	A	961	LEU	0	0.014	0.010	60.718	-0.052	-0.052	0.000	0.000	0.000	0.000
339	A	962	GLU	-1	-0.844	-0.934	64.057	4.913	4.913	0.000	0.000	0.000	0.000
340	A	963	GLN	0	-0.142	-0.068	65.522	-0.135	-0.135	0.000	0.000	0.000	0.000
341	A	964	SER	0	-0.024	-0.013	66.883	-0.021	-0.021	0.000	0.000	0.000	0.000
342	A	965	HIS	0	-0.072	-0.019	69.437	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:624:GLU)