FMO DATABASE

FMODB ID: N2N3Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5186328.759183
FMO2-HF: Nuclear repulsion	5044252.206087
FMO2-HF: Total energy	-142076.553096
FMO2-MP2: Total energy	-142482.304911

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.
58.654	60.636	13.081	-6.189	-8.874	0.012

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 : -0.952 / q_NPA : -0.979

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	-0.898	-0.964	2.621	39.531	44.916	0.687	-2.437	-3.635	0.002
4	A	627	GLU	-1	-0.890	-0.944	1.566	52.318	48.884	12.372	-4.204	-4.735	0.009
5	A	628	SER	0	-0.039	-0.016	3.373	-10.049	-10.018	0.022	0.452	-0.504	0.001
6	A	629	LEU	0	-0.033	-0.015	5.874	-4.677	-4.677	0.000	0.000	0.000	0.000
7	A	630	ALA	0	0.014	0.014	6.360	-3.876	-3.876	0.000	0.000	0.000	0.000
8	A	631	ILE	0	0.007	0.004	7.003	-4.107	-4.107	0.000	0.000	0.000	0.000
9	A	632	LEU	0	-0.070	-0.046	9.477	-2.922	-2.922	0.000	0.000	0.000	0.000
10	A	633	ARG	1	0.895	0.932	7.746	-30.738	-30.738	0.000	0.000	0.000	0.000
11	A	634	ARG	1	0.835	0.924	12.093	-21.288	-21.288	0.000	0.000	0.000	0.000
12	A	635	HIS	0	0.003	-0.003	13.033	-2.071	-2.071	0.000	0.000	0.000	0.000
13	A	636	VAL	0	0.013	0.012	15.671	-1.209	-1.209	0.000	0.000	0.000	0.000
14	A	637	MET	0	-0.027	0.005	16.814	-0.893	-0.893	0.000	0.000	0.000	0.000
15	A	638	ASN	0	0.013	0.012	17.240	-0.811	-0.811	0.000	0.000	0.000	0.000
16	A	639	GLU	-1	-0.909	-0.925	19.893	12.480	12.480	0.000	0.000	0.000	0.000
17	A	640	LEU	0	-0.048	0.007	21.258	-0.850	-0.850	0.000	0.000	0.000	0.000
18	A	641	LEU	0	0.010	-0.008	22.429	-0.685	-0.685	0.000	0.000	0.000	0.000
19	A	642	ASP	-1	-0.898	-0.959	23.591	12.563	12.563	0.000	0.000	0.000	0.000
20	A	643	THR	0	-0.068	-0.094	25.317	-0.673	-0.673	0.000	0.000	0.000	0.000
21	A	644	GLU	-1	-0.765	-0.819	27.028	9.999	9.999	0.000	0.000	0.000	0.000
22	A	645	ARG	1	0.871	0.913	25.178	-12.296	-12.296	0.000	0.000	0.000	0.000
23	A	646	ALA	0	0.056	0.045	30.026	-0.344	-0.344	0.000	0.000	0.000	0.000
24	A	647	TYR	0	0.002	-0.007	31.482	-0.501	-0.501	0.000	0.000	0.000	0.000
25	A	648	VAL	0	-0.010	-0.014	32.836	-0.377	-0.377	0.000	0.000	0.000	0.000
26	A	649	GLU	-1	-0.925	-0.968	33.206	9.074	9.074	0.000	0.000	0.000	0.000
27	A	650	GLU	-1	-0.850	-0.938	34.509	8.742	8.742	0.000	0.000	0.000	0.000
28	A	651	LEU	0	-0.038	-0.017	37.058	-0.312	-0.312	0.000	0.000	0.000	0.000
29	A	652	LEU	0	-0.010	0.008	39.103	-0.233	-0.233	0.000	0.000	0.000	0.000
30	A	653	CYS	0	-0.018	-0.001	40.431	-0.237	-0.237	0.000	0.000	0.000	0.000
31	A	654	VAL	0	0.012	0.009	42.209	-0.236	-0.236	0.000	0.000	0.000	0.000
32	A	655	LEU	0	-0.041	-0.035	42.384	-0.230	-0.230	0.000	0.000	0.000	0.000
33	A	656	GLU	-1	-0.944	-0.981	44.719	6.974	6.974	0.000	0.000	0.000	0.000
34	A	657	GLY	0	0.024	0.015	46.076	-0.151	-0.151	0.000	0.000	0.000	0.000
35	A	658	TYR	0	-0.008	-0.021	46.218	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	659	ALA	0	-0.005	-0.015	48.154	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	660	ALA	0	-0.010	-0.001	49.556	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	661	GLU	-1	-0.857	-0.929	51.092	5.919	5.919	0.000	0.000	0.000	0.000
39	A	662	MET	0	-0.096	-0.043	52.551	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	663	ASP	-1	-0.930	-0.955	55.073	5.646	5.646	0.000	0.000	0.000	0.000
41	A	664	ASN	0	0.057	0.030	55.611	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	665	PRO	0	0.012	0.001	57.689	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	666	LEU	0	-0.048	-0.023	57.986	-0.075	-0.075	0.000	0.000	0.000	0.000
44	A	667	MET	0	-0.050	-0.022	54.446	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	668	ALA	0	0.019	0.004	59.206	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	669	HIS	0	-0.061	-0.013	61.661	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	670	LEU	0	-0.004	-0.002	58.458	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	671	ILE	0	-0.034	-0.002	56.410	0.043	0.043	0.000	0.000	0.000	0.000
49	A	672	SER	0	0.010	0.015	60.228	-0.059	-0.059	0.000	0.000	0.000	0.000
50	A	673	THR	0	0.102	0.023	61.039	0.041	0.041	0.000	0.000	0.000	0.000
51	A	674	GLY	0	-0.053	-0.026	61.714	0.035	0.035	0.000	0.000	0.000	0.000
52	A	675	LEU	0	-0.029	-0.018	54.928	0.050	0.050	0.000	0.000	0.000	0.000
53	A	676	GLN	0	0.049	0.013	56.945	0.009	0.009	0.000	0.000	0.000	0.000
54	A	677	ASN	0	0.004	0.007	57.264	0.107	0.107	0.000	0.000	0.000	0.000
55	A	678	LYS	1	0.866	0.951	55.921	-5.322	-5.322	0.000	0.000	0.000	0.000
56	A	679	LYS	1	1.046	1.031	51.099	-6.037	-6.037	0.000	0.000	0.000	0.000
57	A	680	ASN	0	0.026	-0.005	50.965	0.080	0.080	0.000	0.000	0.000	0.000
58	A	681	ILE	0	-0.040	-0.010	50.431	0.103	0.103	0.000	0.000	0.000	0.000
59	A	682	LEU	0	0.007	0.015	49.349	0.089	0.089	0.000	0.000	0.000	0.000
60	A	683	PHE	0	0.049	0.020	45.749	0.112	0.112	0.000	0.000	0.000	0.000
61	A	684	GLY	0	0.026	0.022	45.750	0.165	0.165	0.000	0.000	0.000	0.000
62	A	685	ASN	0	-0.103	-0.068	42.708	-0.125	-0.125	0.000	0.000	0.000	0.000
63	A	686	MET	0	0.051	0.028	41.202	0.127	0.127	0.000	0.000	0.000	0.000
64	A	687	GLU	-1	-0.924	-0.956	41.661	6.968	6.968	0.000	0.000	0.000	0.000
65	A	688	GLU	-1	-0.893	-0.942	41.826	7.349	7.349	0.000	0.000	0.000	0.000
66	A	689	ILE	0	-0.007	-0.008	37.274	0.163	0.163	0.000	0.000	0.000	0.000
67	A	690	TYR	0	0.044	0.016	37.740	0.192	0.192	0.000	0.000	0.000	0.000
68	A	691	HIS	0	-0.006	-0.011	37.734	0.333	0.333	0.000	0.000	0.000	0.000
69	A	692	PHE	0	0.020	0.012	32.951	0.117	0.117	0.000	0.000	0.000	0.000
70	A	693	HIS	0	0.029	0.058	31.901	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	694	ASN	0	-0.041	-0.034	33.382	0.132	0.132	0.000	0.000	0.000	0.000
72	A	695	ARG	1	0.913	0.976	35.589	-7.697	-7.697	0.000	0.000	0.000	0.000
73	A	696	ILE	0	-0.080	-0.032	32.875	0.025	0.025	0.000	0.000	0.000	0.000
74	A	697	PHE	0	0.038	0.023	27.543	0.287	0.287	0.000	0.000	0.000	0.000
75	A	698	LEU	0	0.046	0.029	28.071	0.385	0.385	0.000	0.000	0.000	0.000
76	A	699	ARG	1	0.966	0.978	28.147	-9.435	-9.435	0.000	0.000	0.000	0.000
77	A	700	GLU	-1	-0.816	-0.897	27.801	10.571	10.571	0.000	0.000	0.000	0.000
78	A	701	LEU	0	-0.001	0.009	24.057	0.560	0.560	0.000	0.000	0.000	0.000
79	A	702	GLU	-1	-0.863	-0.931	23.379	11.930	11.930	0.000	0.000	0.000	0.000
80	A	703	SER	0	-0.078	-0.036	23.433	0.304	0.304	0.000	0.000	0.000	0.000
81	A	704	CYS	0	0.025	0.010	20.348	0.291	0.291	0.000	0.000	0.000	0.000
82	A	705	ILE	0	-0.014	-0.003	18.419	1.038	1.038	0.000	0.000	0.000	0.000
83	A	706	ASP	-1	-0.910	-0.954	16.297	17.942	17.942	0.000	0.000	0.000	0.000
84	A	707	CYS	0	-0.095	-0.032	14.304	1.440	1.440	0.000	0.000	0.000	0.000
85	A	708	PRO	0	0.052	0.012	13.811	-0.908	-0.908	0.000	0.000	0.000	0.000
86	A	709	GLU	-1	-0.788	-0.928	13.107	21.466	21.466	0.000	0.000	0.000	0.000
87	A	710	LEU	0	0.002	-0.002	16.135	-1.003	-1.003	0.000	0.000	0.000	0.000
88	A	711	VAL	0	-0.002	-0.011	19.196	-0.949	-0.949	0.000	0.000	0.000	0.000
89	A	712	GLY	0	-0.010	-0.017	20.833	-0.691	-0.691	0.000	0.000	0.000	0.000
90	A	713	ARG	1	0.925	0.944	20.454	-14.960	-14.960	0.000	0.000	0.000	0.000
91	A	714	CYS	0	0.032	0.028	24.158	-0.529	-0.529	0.000	0.000	0.000	0.000
92	A	715	PHE	0	-0.031	-0.018	24.376	-0.528	-0.528	0.000	0.000	0.000	0.000
93	A	716	LEU	0	-0.008	-0.015	26.007	-0.457	-0.457	0.000	0.000	0.000	0.000
94	A	717	GLU	-1	-0.963	-0.973	27.594	10.671	10.671	0.000	0.000	0.000	0.000
95	A	718	ARG	1	0.779	0.869	30.831	-9.819	-9.819	0.000	0.000	0.000	0.000
96	A	719	MET	0	-0.068	-0.023	30.706	-0.093	-0.093	0.000	0.000	0.000	0.000
97	A	720	GLU	-1	-0.949	-0.973	33.442	7.700	7.700	0.000	0.000	0.000	0.000
98	A	721	GLU	-1	-0.782	-0.899	35.270	8.541	8.541	0.000	0.000	0.000	0.000
99	A	722	PHE	0	-0.005	-0.004	30.474	-0.207	-0.207	0.000	0.000	0.000	0.000
100	A	723	GLN	0	-0.009	0.003	36.007	0.062	0.062	0.000	0.000	0.000	0.000
101	A	724	ILE	0	-0.027	0.001	37.971	-0.237	-0.237	0.000	0.000	0.000	0.000
102	A	725	TYR	0	-0.042	-0.101	34.725	-0.183	-0.183	0.000	0.000	0.000	0.000
103	A	726	GLU	-1	-0.946	-0.960	39.432	7.167	7.167	0.000	0.000	0.000	0.000
104	A	727	LYS	1	0.948	0.973	41.886	-6.839	-6.839	0.000	0.000	0.000	0.000
105	A	728	TYR	0	-0.046	-0.034	41.391	-0.178	-0.178	0.000	0.000	0.000	0.000
106	A	729	CYS	0	-0.032	-0.029	40.142	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	730	GLN	0	-0.005	-0.023	42.910	-0.253	-0.253	0.000	0.000	0.000	0.000
108	A	731	ASN	0	-0.088	-0.049	46.222	-0.319	-0.319	0.000	0.000	0.000	0.000
109	A	732	LYS	1	0.944	0.997	43.085	-7.170	-7.170	0.000	0.000	0.000	0.000
110	A	733	PRO	0	0.013	0.006	46.235	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	734	ARG	1	0.974	0.991	48.718	-6.280	-6.280	0.000	0.000	0.000	0.000
112	A	735	SER	0	-0.047	-0.042	48.096	-0.126	-0.126	0.000	0.000	0.000	0.000
113	A	736	GLU	-1	-0.954	-0.986	47.675	6.467	6.467	0.000	0.000	0.000	0.000
114	A	737	SER	0	0.005	-0.001	49.913	-0.108	-0.108	0.000	0.000	0.000	0.000
115	A	738	LEU	0	-0.033	-0.013	53.090	-0.119	-0.119	0.000	0.000	0.000	0.000
116	A	739	TRP	0	0.060	0.021	49.506	-0.121	-0.121	0.000	0.000	0.000	0.000
117	A	740	ARG	1	0.919	0.951	50.805	-6.117	-6.117	0.000	0.000	0.000	0.000
118	A	741	GLN	0	-0.082	-0.039	54.187	-0.058	-0.058	0.000	0.000	0.000	0.000
119	A	742	CYS	0	-0.050	0.003	55.248	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	743	SER	0	0.015	0.017	52.223	0.026	0.026	0.000	0.000	0.000	0.000
121	A	744	ASP	-1	-0.930	-0.969	53.737	5.544	5.544	0.000	0.000	0.000	0.000
122	A	745	CYS	0	-0.071	-0.008	56.346	-0.086	-0.086	0.000	0.000	0.000	0.000
123	A	746	PRO	0	0.070	0.007	56.204	0.105	0.105	0.000	0.000	0.000	0.000
124	A	747	PHE	0	0.045	0.016	53.164	0.052	0.052	0.000	0.000	0.000	0.000
125	A	748	PHE	0	0.026	-0.001	51.680	0.107	0.107	0.000	0.000	0.000	0.000
126	A	749	GLN	0	-0.010	-0.010	51.988	0.049	0.049	0.000	0.000	0.000	0.000
127	A	750	GLU	-1	-0.932	-0.959	52.871	5.791	5.791	0.000	0.000	0.000	0.000
128	A	751	CYS	0	-0.027	-0.018	50.243	0.062	0.062	0.000	0.000	0.000	0.000
129	A	752	GLN	0	-0.028	-0.016	47.218	0.072	0.072	0.000	0.000	0.000	0.000
130	A	753	LYS	1	0.908	0.950	48.226	-5.659	-5.659	0.000	0.000	0.000	0.000
131	A	754	LYS	1	0.899	0.948	49.711	-5.872	-5.872	0.000	0.000	0.000	0.000
132	A	755	LEU	0	-0.022	-0.003	44.881	0.063	0.063	0.000	0.000	0.000	0.000
133	A	756	ASP	-1	-0.938	-0.944	44.386	7.232	7.232	0.000	0.000	0.000	0.000
134	A	757	HIS	0	-0.013	0.012	41.987	0.160	0.160	0.000	0.000	0.000	0.000
135	A	758	LYS	1	0.923	0.938	41.456	-7.516	-7.516	0.000	0.000	0.000	0.000
136	A	759	LEU	0	-0.046	-0.016	39.066	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	760	SER	0	0.002	-0.046	43.436	0.012	0.012	0.000	0.000	0.000	0.000
138	A	761	LEU	0	0.049	0.028	44.441	0.167	0.167	0.000	0.000	0.000	0.000
139	A	762	ASP	-1	-0.807	-0.865	44.507	6.968	6.968	0.000	0.000	0.000	0.000
140	A	763	SER	0	-0.052	-0.029	41.325	0.214	0.214	0.000	0.000	0.000	0.000
141	A	764	TYR	0	0.038	-0.012	39.344	0.302	0.302	0.000	0.000	0.000	0.000
142	A	765	LEU	0	-0.020	0.009	40.484	0.145	0.145	0.000	0.000	0.000	0.000
143	A	766	LEU	0	-0.016	-0.001	39.251	0.023	0.023	0.000	0.000	0.000	0.000
144	A	767	LYS	1	0.879	0.964	35.655	-8.463	-8.463	0.000	0.000	0.000	0.000
145	A	768	PRO	0	0.035	0.037	35.662	0.266	0.266	0.000	0.000	0.000	0.000
146	A	769	VAL	0	0.004	-0.004	36.064	0.163	0.163	0.000	0.000	0.000	0.000
147	A	770	GLN	0	-0.053	-0.042	33.918	0.250	0.250	0.000	0.000	0.000	0.000
148	A	771	ARG	1	0.845	0.926	26.881	-10.570	-10.570	0.000	0.000	0.000	0.000
149	A	772	ILE	0	0.037	0.021	30.943	0.340	0.340	0.000	0.000	0.000	0.000
150	A	773	THR	0	-0.060	-0.032	31.532	0.238	0.238	0.000	0.000	0.000	0.000
151	A	774	LYS	1	0.943	0.974	27.579	-9.914	-9.914	0.000	0.000	0.000	0.000
152	A	775	TYR	0	0.034	-0.021	26.322	0.334	0.334	0.000	0.000	0.000	0.000
153	A	776	GLN	0	-0.030	-0.007	25.271	0.547	0.547	0.000	0.000	0.000	0.000
154	A	777	LEU	0	-0.061	-0.039	24.705	0.330	0.330	0.000	0.000	0.000	0.000
155	A	778	LEU	0	0.071	0.027	21.860	0.491	0.491	0.000	0.000	0.000	0.000
156	A	779	LEU	0	0.029	0.018	20.480	0.790	0.790	0.000	0.000	0.000	0.000
157	A	780	LYS	1	0.924	0.965	20.311	-11.806	-11.806	0.000	0.000	0.000	0.000
158	A	781	GLU	-1	-0.882	-0.945	17.560	15.949	15.949	0.000	0.000	0.000	0.000
159	A	782	MET	0	0.028	0.023	16.205	1.410	1.410	0.000	0.000	0.000	0.000
160	A	783	LEU	0	-0.037	-0.004	15.415	1.108	1.108	0.000	0.000	0.000	0.000
161	A	784	LYS	1	0.817	0.915	14.805	-15.868	-15.868	0.000	0.000	0.000	0.000
162	A	785	TYR	0	0.001	0.003	11.234	0.766	0.766	0.000	0.000	0.000	0.000
163	A	786	SER	0	0.062	0.007	11.034	2.379	2.379	0.000	0.000	0.000	0.000
164	A	787	LYS	1	0.868	0.941	13.029	-17.069	-17.069	0.000	0.000	0.000	0.000
165	A	788	HIS	0	0.036	0.025	9.516	-1.877	-1.877	0.000	0.000	0.000	0.000
166	A	789	CYS	0	-0.028	0.015	11.008	1.281	1.281	0.000	0.000	0.000	0.000
167	A	790	GLU	-1	-0.927	-0.957	12.945	16.274	16.274	0.000	0.000	0.000	0.000
168	A	791	GLY	0	0.088	0.032	15.775	-0.108	-0.108	0.000	0.000	0.000	0.000
169	A	792	ALA	0	-0.040	-0.022	16.062	-0.625	-0.625	0.000	0.000	0.000	0.000
170	A	793	GLU	-1	-0.962	-0.991	17.852	12.809	12.809	0.000	0.000	0.000	0.000
171	A	794	ASP	-1	-0.776	-0.872	21.403	12.813	12.813	0.000	0.000	0.000	0.000
172	A	795	LEU	0	-0.037	-0.007	16.849	-0.559	-0.559	0.000	0.000	0.000	0.000
173	A	796	GLN	0	-0.054	-0.027	21.282	-0.803	-0.803	0.000	0.000	0.000	0.000
174	A	797	GLU	-1	-0.887	-0.945	23.013	10.386	10.386	0.000	0.000	0.000	0.000
175	A	798	ALA	0	0.049	0.041	24.161	-0.541	-0.541	0.000	0.000	0.000	0.000
176	A	799	LEU	0	-0.041	-0.018	23.116	-0.435	-0.435	0.000	0.000	0.000	0.000
177	A	800	SER	0	-0.041	-0.033	25.851	-0.522	-0.522	0.000	0.000	0.000	0.000
178	A	801	SER	0	0.000	-0.006	28.703	-0.550	-0.550	0.000	0.000	0.000	0.000
179	A	802	ILE	0	0.002	0.005	27.900	-0.388	-0.388	0.000	0.000	0.000	0.000
180	A	803	LEU	0	-0.067	-0.039	27.874	-0.350	-0.350	0.000	0.000	0.000	0.000
181	A	804	GLY	0	-0.012	-0.003	31.394	-0.350	-0.350	0.000	0.000	0.000	0.000
182	A	805	ILE	0	0.036	0.020	33.710	-0.327	-0.327	0.000	0.000	0.000	0.000
183	A	806	LEU	0	-0.026	-0.009	31.476	-0.288	-0.288	0.000	0.000	0.000	0.000
184	A	807	LYS	1	0.798	0.889	35.422	-8.143	-8.143	0.000	0.000	0.000	0.000
185	A	808	ALA	0	0.012	0.015	37.309	-0.255	-0.255	0.000	0.000	0.000	0.000
186	A	809	VAL	0	0.087	0.044	38.716	-0.268	-0.268	0.000	0.000	0.000	0.000
187	A	810	ASN	0	-0.007	-0.002	38.992	-0.271	-0.271	0.000	0.000	0.000	0.000
188	A	811	ASP	-1	-0.840	-0.927	40.885	7.361	7.361	0.000	0.000	0.000	0.000
189	A	812	SER	0	-0.042	-0.034	43.105	-0.244	-0.244	0.000	0.000	0.000	0.000
190	A	813	MET	0	0.030	0.019	43.339	-0.179	-0.179	0.000	0.000	0.000	0.000
191	A	814	HIS	0	-0.014	0.015	43.816	-0.314	-0.314	0.000	0.000	0.000	0.000
192	A	815	LEU	0	-0.018	-0.023	47.661	-0.167	-0.167	0.000	0.000	0.000	0.000
193	A	816	ILE	0	-0.010	0.003	48.390	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	817	ALA	0	0.020	0.027	50.971	-0.108	-0.108	0.000	0.000	0.000	0.000
195	A	818	ILE	0	-0.061	-0.030	51.997	-0.113	-0.113	0.000	0.000	0.000	0.000
196	A	819	THR	0	-0.032	-0.013	54.797	-0.087	-0.087	0.000	0.000	0.000	0.000
197	A	820	GLY	0	0.027	-0.009	58.501	0.000	0.000	0.000	0.000	0.000	0.000
198	A	821	TYR	0	-0.025	-0.026	57.763	-0.033	-0.033	0.000	0.000	0.000	0.000
199	A	822	ASP	-1	-0.903	-0.936	60.275	4.926	4.926	0.000	0.000	0.000	0.000
200	A	823	GLY	0	0.019	0.001	60.832	-0.027	-0.027	0.000	0.000	0.000	0.000
201	A	824	ASN	0	0.016	0.016	55.843	0.143	0.143	0.000	0.000	0.000	0.000
202	A	825	LEU	0	0.003	-0.004	53.075	0.040	0.040	0.000	0.000	0.000	0.000
203	A	826	GLY	0	0.016	0.013	52.135	0.102	0.102	0.000	0.000	0.000	0.000
204	A	827	ASP	-1	-0.879	-0.947	52.848	5.621	5.621	0.000	0.000	0.000	0.000
205	A	828	LEU	0	-0.088	-0.052	52.711	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	829	GLY	0	0.014	0.012	50.339	0.063	0.063	0.000	0.000	0.000	0.000
207	A	830	LYS	1	0.970	0.980	43.975	-7.049	-7.049	0.000	0.000	0.000	0.000
208	A	831	LEU	0	-0.055	-0.022	45.155	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	832	LEU	0	0.000	-0.004	43.016	0.156	0.156	0.000	0.000	0.000	0.000
210	A	833	MET	0	-0.032	-0.019	40.109	0.282	0.282	0.000	0.000	0.000	0.000
211	A	834	GLN	0	0.027	0.020	42.577	-0.355	-0.355	0.000	0.000	0.000	0.000
212	A	835	GLY	0	0.015	0.022	44.145	0.194	0.194	0.000	0.000	0.000	0.000
213	A	836	SER	0	0.000	0.003	46.074	-0.205	-0.205	0.000	0.000	0.000	0.000
214	A	837	PHE	0	-0.020	-0.020	45.661	0.113	0.113	0.000	0.000	0.000	0.000
215	A	838	SER	0	-0.052	-0.017	49.957	-0.096	-0.096	0.000	0.000	0.000	0.000
216	A	839	VAL	0	-0.031	-0.028	52.491	0.061	0.061	0.000	0.000	0.000	0.000
217	A	840	TRP	0	0.007	0.001	52.708	-0.048	-0.048	0.000	0.000	0.000	0.000
218	A	841	THR	0	-0.032	-0.012	57.739	0.027	0.027	0.000	0.000	0.000	0.000
219	A	842	ASP	-1	-0.956	-0.988	60.277	5.110	5.110	0.000	0.000	0.000	0.000
220	A	843	HIS	0	0.016	0.008	60.650	0.007	0.007	0.000	0.000	0.000	0.000
221	A	844	LYS	1	0.972	1.009	64.100	-4.682	-4.682	0.000	0.000	0.000	0.000
222	A	845	LYS	1	0.914	0.952	66.771	-4.697	-4.697	0.000	0.000	0.000	0.000
223	A	846	GLY	0	0.047	0.028	70.216	-0.035	-0.035	0.000	0.000	0.000	0.000
224	A	847	HIS	0	-0.036	-0.019	70.879	0.107	0.107	0.000	0.000	0.000	0.000
225	A	848	THR	0	0.002	0.001	67.943	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	849	LYS	1	0.912	0.964	65.714	-4.667	-4.667	0.000	0.000	0.000	0.000
227	A	850	VAL	0	0.087	0.075	63.160	-0.084	-0.084	0.000	0.000	0.000	0.000
228	A	851	LYS	1	0.918	0.947	64.746	-4.682	-4.682	0.000	0.000	0.000	0.000
229	A	852	GLU	-1	-0.958	-0.987	62.538	5.045	5.045	0.000	0.000	0.000	0.000
230	A	853	LEU	0	-0.017	-0.007	63.259	0.039	0.039	0.000	0.000	0.000	0.000
231	A	854	ALA	0	0.031	0.006	60.230	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	855	ARG	1	0.928	0.969	61.137	-4.636	-4.636	0.000	0.000	0.000	0.000
233	A	856	PHE	0	0.044	0.017	61.736	0.018	0.018	0.000	0.000	0.000	0.000
234	A	857	LYS	1	0.981	1.001	58.715	-5.239	-5.239	0.000	0.000	0.000	0.000
235	A	858	PRO	0	-0.005	0.015	55.402	-0.054	-0.054	0.000	0.000	0.000	0.000
236	A	859	MET	0	-0.008	-0.008	57.429	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	860	GLN	0	0.032	0.016	51.765	0.030	0.030	0.000	0.000	0.000	0.000
238	A	861	ARG	1	0.830	0.912	53.537	-5.551	-5.551	0.000	0.000	0.000	0.000
239	A	862	HIS	0	0.033	0.022	47.128	0.009	0.009	0.000	0.000	0.000	0.000
240	A	863	LEU	0	-0.051	-0.022	49.372	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	864	PHE	0	0.028	0.009	48.577	0.146	0.146	0.000	0.000	0.000	0.000
242	A	865	LEU	0	-0.021	-0.009	45.321	-0.145	-0.145	0.000	0.000	0.000	0.000
243	A	866	HIS	1	0.901	0.961	47.141	-6.149	-6.149	0.000	0.000	0.000	0.000
244	A	867	GLU	-1	-0.843	-0.935	46.449	6.693	6.693	0.000	0.000	0.000	0.000
245	A	868	LYS	1	0.967	0.979	49.210	-5.923	-5.923	0.000	0.000	0.000	0.000
246	A	869	ALA	0	-0.020	-0.010	52.094	-0.136	-0.136	0.000	0.000	0.000	0.000
247	A	870	VAL	0	0.011	0.023	51.180	0.147	0.147	0.000	0.000	0.000	0.000
248	A	871	LEU	0	-0.017	0.004	52.580	-0.133	-0.133	0.000	0.000	0.000	0.000
249	A	872	PHE	0	0.009	0.001	53.216	0.105	0.105	0.000	0.000	0.000	0.000
250	A	873	CYS	0	0.012	0.010	54.286	-0.132	-0.132	0.000	0.000	0.000	0.000
251	A	874	LYS	1	0.930	0.957	55.304	-5.254	-5.254	0.000	0.000	0.000	0.000
252	A	875	LYS	1	0.979	0.997	50.412	-6.168	-6.168	0.000	0.000	0.000	0.000
253	A	876	ARG	1	0.862	0.909	55.141	-5.370	-5.370	0.000	0.000	0.000	0.000
254	A	877	GLU	-1	-0.989	-1.006	54.075	5.777	5.777	0.000	0.000	0.000	0.000
255	A	878	GLU	-1	-0.913	-0.943	56.123	5.109	5.109	0.000	0.000	0.000	0.000
256	A	879	ASN	0	0.007	0.022	56.239	0.115	0.115	0.000	0.000	0.000	0.000
257	A	880	GLY	0	0.012	-0.013	59.194	-0.080	-0.080	0.000	0.000	0.000	0.000
258	A	881	GLU	-1	-0.930	-0.947	61.331	4.847	4.847	0.000	0.000	0.000	0.000
259	A	882	GLY	0	-0.004	0.002	58.469	0.046	0.046	0.000	0.000	0.000	0.000
260	A	883	TYR	0	-0.085	-0.068	56.306	0.108	0.108	0.000	0.000	0.000	0.000
261	A	884	GLU	-1	-0.839	-0.892	51.814	6.141	6.141	0.000	0.000	0.000	0.000
262	A	885	LYS	1	0.914	0.936	50.429	-5.892	-5.892	0.000	0.000	0.000	0.000
263	A	886	ALA	0	-0.004	0.015	49.225	0.038	0.038	0.000	0.000	0.000	0.000
264	A	887	PRO	0	-0.017	-0.004	49.679	-0.108	-0.108	0.000	0.000	0.000	0.000
265	A	888	SER	0	0.056	0.041	52.069	0.038	0.038	0.000	0.000	0.000	0.000
266	A	889	TYR	0	-0.053	-0.061	48.433	-0.069	-0.069	0.000	0.000	0.000	0.000
267	A	890	SER	0	0.001	0.009	55.266	-0.036	-0.036	0.000	0.000	0.000	0.000
268	A	891	TYR	0	0.060	0.017	57.532	0.060	0.060	0.000	0.000	0.000	0.000
269	A	892	LYS	1	0.793	0.908	58.701	-5.215	-5.215	0.000	0.000	0.000	0.000
270	A	893	GLN	0	-0.005	-0.035	58.870	-0.162	-0.162	0.000	0.000	0.000	0.000
271	A	894	SER	0	0.034	0.013	57.450	0.141	0.141	0.000	0.000	0.000	0.000
272	A	895	LEU	0	-0.017	0.016	55.584	-0.082	-0.082	0.000	0.000	0.000	0.000
273	A	896	ASN	0	0.084	0.043	55.912	0.183	0.183	0.000	0.000	0.000	0.000
274	A	897	MET	0	0.056	0.023	50.292	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	898	THR	0	-0.031	-0.012	54.601	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	899	ALA	0	-0.008	0.005	57.060	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	900	VAL	0	-0.039	-0.018	52.662	-0.044	-0.044	0.000	0.000	0.000	0.000
278	A	901	GLY	0	0.020	-0.004	53.937	0.029	0.029	0.000	0.000	0.000	0.000
279	A	902	ILE	0	-0.057	-0.031	47.681	0.038	0.038	0.000	0.000	0.000	0.000
280	A	903	THR	0	-0.062	-0.024	51.548	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	904	GLU	-1	-0.884	-0.952	43.933	7.080	7.080	0.000	0.000	0.000	0.000
282	A	905	ASN	0	0.005	-0.007	45.869	0.170	0.170	0.000	0.000	0.000	0.000
283	A	906	VAL	0	0.058	0.035	48.818	-0.143	-0.143	0.000	0.000	0.000	0.000
284	A	907	LYS	1	0.987	0.981	50.087	-5.429	-5.429	0.000	0.000	0.000	0.000
285	A	908	GLY	0	-0.022	-0.015	50.949	-0.058	-0.058	0.000	0.000	0.000	0.000
286	A	909	ASP	-1	-0.766	-0.886	47.325	6.548	6.548	0.000	0.000	0.000	0.000
287	A	910	THR	0	0.076	0.035	42.557	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	911	LYS	1	0.872	0.954	43.702	-6.596	-6.596	0.000	0.000	0.000	0.000
289	A	912	LYS	1	0.880	0.955	45.208	-6.000	-6.000	0.000	0.000	0.000	0.000
290	A	913	PHE	0	-0.005	-0.001	46.775	0.082	0.082	0.000	0.000	0.000	0.000
291	A	914	GLU	-1	-0.865	-0.934	49.537	5.632	5.632	0.000	0.000	0.000	0.000
292	A	915	ILE	0	0.034	0.026	50.057	0.085	0.085	0.000	0.000	0.000	0.000
293	A	916	TRP	0	-0.023	-0.003	53.538	-0.143	-0.143	0.000	0.000	0.000	0.000
294	A	917	TYR	0	0.034	0.005	56.697	0.088	0.088	0.000	0.000	0.000	0.000
295	A	918	ASN	0	-0.001	0.003	59.392	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	919	ALA	0	0.002	-0.003	60.242	-0.059	-0.059	0.000	0.000	0.000	0.000
297	A	920	ARG	1	0.888	0.929	56.812	-5.517	-5.517	0.000	0.000	0.000	0.000
298	A	921	GLU	-1	-0.913	-0.948	61.163	4.771	4.771	0.000	0.000	0.000	0.000
299	A	922	GLU	-1	-0.770	-0.884	61.273	5.047	5.047	0.000	0.000	0.000	0.000
300	A	923	VAL	0	-0.019	-0.012	57.263	0.103	0.103	0.000	0.000	0.000	0.000
301	A	924	TYR	0	-0.019	-0.014	55.404	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	925	ILE	0	-0.006	0.005	53.394	0.118	0.118	0.000	0.000	0.000	0.000
303	A	926	ILE	0	0.017	0.006	49.063	-0.049	-0.049	0.000	0.000	0.000	0.000
304	A	927	GLN	0	-0.073	-0.051	48.346	0.039	0.039	0.000	0.000	0.000	0.000
305	A	928	ALA	0	-0.004	-0.002	43.973	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	929	PRO	0	-0.017	-0.008	42.544	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	930	THR	0	0.048	0.020	38.627	-0.017	-0.017	0.000	0.000	0.000	0.000
308	A	931	PRO	0	0.012	-0.006	39.060	-0.147	-0.147	0.000	0.000	0.000	0.000
309	A	932	GLU	-1	-0.808	-0.915	35.023	8.230	8.230	0.000	0.000	0.000	0.000
310	A	933	ILE	0	0.014	0.009	38.089	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	934	LYS	1	0.880	0.956	40.437	-7.064	-7.064	0.000	0.000	0.000	0.000
312	A	935	ALA	0	-0.002	0.000	38.751	-0.109	-0.109	0.000	0.000	0.000	0.000
313	A	936	ALA	0	0.005	0.004	38.338	-0.020	-0.020	0.000	0.000	0.000	0.000
314	A	937	TRP	0	0.011	-0.003	39.793	-0.125	-0.125	0.000	0.000	0.000	0.000
315	A	938	VAL	0	0.007	0.007	43.283	-0.129	-0.129	0.000	0.000	0.000	0.000
316	A	939	ASN	0	-0.020	-0.014	38.489	-0.157	-0.157	0.000	0.000	0.000	0.000
317	A	940	ALA	0	0.028	0.011	41.620	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	941	ILE	0	0.030	0.014	42.814	-0.108	-0.108	0.000	0.000	0.000	0.000
319	A	942	ARG	1	0.916	0.958	44.218	-6.867	-6.867	0.000	0.000	0.000	0.000
320	A	943	LYS	1	0.952	1.004	38.429	-8.038	-8.038	0.000	0.000	0.000	0.000
321	A	944	VAL	0	0.048	0.026	44.135	-0.058	-0.058	0.000	0.000	0.000	0.000
322	A	945	LEU	0	-0.018	-0.015	47.197	-0.104	-0.104	0.000	0.000	0.000	0.000
323	A	946	THR	0	-0.043	-0.033	45.371	-0.107	-0.107	0.000	0.000	0.000	0.000
324	A	947	SER	0	0.005	-0.009	45.891	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	948	GLN	0	-0.020	-0.005	48.213	-0.108	-0.108	0.000	0.000	0.000	0.000
326	A	949	LEU	0	-0.006	-0.002	50.952	-0.127	-0.127	0.000	0.000	0.000	0.000
327	A	950	GLN	0	-0.022	-0.017	48.406	-0.181	-0.181	0.000	0.000	0.000	0.000
328	A	951	ALA	0	0.089	0.052	51.162	-0.075	-0.075	0.000	0.000	0.000	0.000
329	A	952	CYS	0	-0.057	-0.029	52.955	-0.141	-0.141	0.000	0.000	0.000	0.000
330	A	953	ARG	1	0.909	0.969	53.171	-5.879	-5.879	0.000	0.000	0.000	0.000
331	A	954	GLU	-1	-0.818	-0.921	50.573	6.175	6.175	0.000	0.000	0.000	0.000
332	A	955	ALA	0	0.004	0.015	55.081	-0.106	-0.106	0.000	0.000	0.000	0.000
333	A	956	SER	0	-0.159	-0.087	58.202	-0.105	-0.105	0.000	0.000	0.000	0.000
334	A	957	GLN	0	0.012	-0.011	54.894	0.002	0.002	0.000	0.000	0.000	0.000
335	A	958	HIS	0	-0.007	-0.015	55.165	-0.026	-0.026	0.000	0.000	0.000	0.000
336	A	959	ARG	1	0.973	0.990	60.282	-5.117	-5.117	0.000	0.000	0.000	0.000
337	A	960	ALA	0	-0.044	0.001	61.912	-0.091	-0.091	0.000	0.000	0.000	0.000
338	A	961	LEU	0	-0.021	-0.012	60.291	-0.051	-0.051	0.000	0.000	0.000	0.000
339	A	962	GLU	-1	-0.840	-0.934	63.633	4.946	4.946	0.000	0.000	0.000	0.000
340	A	963	GLN	0	-0.125	-0.045	65.704	-0.141	-0.141	0.000	0.000	0.000	0.000
341	A	964	SER	0	-0.020	-0.018	67.256	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	965	HIS	0	-0.056	-0.011	69.739	-0.102	-0.102	0.000	0.000	0.000	0.000

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