FMO DATABASE

FMODB ID: J2QM9

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	OptHSide
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	-5187475.277758
FMO2-HF: Nuclear repulsion	5045396.34955
FMO2-HF: Total energy	-142078.928208
FMO2-MP2: Total energy	-142484.663361

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.
52.174	57.883	4.914	-3.91	-6.713	-0.001

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 : -0.968 / q_NPA : -0.987

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	-0.892	-0.962	2.799	39.978	44.903	0.538	-2.158	-3.305	-0.004
4	A	627	GLU	-1	-0.874	-0.942	1.879	40.441	40.991	4.358	-1.894	-3.014	0.003
5	A	628	SER	0	-0.041	-0.014	3.474	-8.584	-8.350	0.018	0.142	-0.394	0.000
6	A	629	LEU	0	-0.029	-0.013	5.984	-4.238	-4.238	0.000	0.000	0.000	0.000
7	A	630	ALA	0	0.021	0.016	6.628	-3.564	-3.564	0.000	0.000	0.000	0.000
8	A	631	ILE	0	0.001	0.000	6.846	-3.795	-3.795	0.000	0.000	0.000	0.000
9	A	632	LEU	0	-0.073	-0.044	9.594	-2.688	-2.688	0.000	0.000	0.000	0.000
10	A	633	ARG	1	0.868	0.933	8.146	-29.531	-29.531	0.000	0.000	0.000	0.000
11	A	634	ARG	1	0.836	0.916	12.262	-20.341	-20.341	0.000	0.000	0.000	0.000
12	A	635	HIS	0	0.004	0.000	12.795	-2.029	-2.029	0.000	0.000	0.000	0.000
13	A	636	VAL	0	0.013	0.009	15.886	-1.166	-1.166	0.000	0.000	0.000	0.000
14	A	637	MET	0	-0.018	0.008	17.015	-0.867	-0.867	0.000	0.000	0.000	0.000
15	A	638	ASN	0	0.018	0.014	17.641	-0.532	-0.532	0.000	0.000	0.000	0.000
16	A	639	GLU	-1	-0.900	-0.928	20.057	12.316	12.316	0.000	0.000	0.000	0.000
17	A	640	LEU	0	-0.055	-0.008	21.457	-0.812	-0.812	0.000	0.000	0.000	0.000
18	A	641	LEU	0	-0.002	-0.010	22.589	-0.634	-0.634	0.000	0.000	0.000	0.000
19	A	642	ASP	-1	-0.861	-0.942	23.631	12.149	12.149	0.000	0.000	0.000	0.000
20	A	643	THR	0	-0.058	-0.066	25.598	-0.647	-0.647	0.000	0.000	0.000	0.000
21	A	644	GLU	-1	-0.742	-0.825	27.203	9.853	9.853	0.000	0.000	0.000	0.000
22	A	645	ARG	1	0.829	0.906	24.902	-12.200	-12.200	0.000	0.000	0.000	0.000
23	A	646	ALA	0	0.057	0.039	30.159	-0.347	-0.347	0.000	0.000	0.000	0.000
24	A	647	TYR	0	-0.001	-0.022	31.649	-0.480	-0.480	0.000	0.000	0.000	0.000
25	A	648	VAL	0	-0.019	-0.020	33.095	-0.356	-0.356	0.000	0.000	0.000	0.000
26	A	649	GLU	-1	-0.909	-0.959	33.116	8.959	8.959	0.000	0.000	0.000	0.000
27	A	650	GLU	-1	-0.810	-0.909	35.152	8.489	8.489	0.000	0.000	0.000	0.000
28	A	651	LEU	0	-0.039	-0.017	37.376	-0.301	-0.301	0.000	0.000	0.000	0.000
29	A	652	LEU	0	0.010	0.015	39.254	-0.243	-0.243	0.000	0.000	0.000	0.000
30	A	653	CYS	0	-0.031	-0.005	40.564	-0.230	-0.230	0.000	0.000	0.000	0.000
31	A	654	VAL	0	0.011	0.003	42.362	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	655	LEU	0	-0.042	-0.033	42.380	-0.226	-0.226	0.000	0.000	0.000	0.000
33	A	656	GLU	-1	-0.930	-0.971	44.489	6.921	6.921	0.000	0.000	0.000	0.000
34	A	657	GLY	0	0.009	0.004	46.212	-0.152	-0.152	0.000	0.000	0.000	0.000
35	A	658	TYR	0	-0.014	-0.026	45.935	-0.091	-0.091	0.000	0.000	0.000	0.000
36	A	659	ALA	0	-0.009	-0.009	48.557	-0.163	-0.163	0.000	0.000	0.000	0.000
37	A	660	ALA	0	0.031	0.014	49.708	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	661	GLU	-1	-0.758	-0.854	51.535	5.795	5.795	0.000	0.000	0.000	0.000
39	A	662	MET	0	-0.082	-0.032	52.738	-0.135	-0.135	0.000	0.000	0.000	0.000
40	A	663	ASP	-1	-0.839	-0.901	54.525	5.697	5.697	0.000	0.000	0.000	0.000
41	A	664	ASN	0	0.004	0.002	55.211	-0.157	-0.157	0.000	0.000	0.000	0.000
42	A	665	PRO	0	0.021	-0.001	57.815	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	666	LEU	0	-0.019	-0.006	58.342	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	667	MET	0	-0.021	0.004	54.785	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	668	ALA	0	0.005	-0.004	59.358	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	669	HIS	0	-0.063	-0.019	61.808	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	670	LEU	0	-0.007	0.001	58.476	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	671	ILE	0	-0.042	-0.009	56.525	0.038	0.038	0.000	0.000	0.000	0.000
49	A	672	SER	0	0.013	0.014	60.404	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	673	THR	0	0.098	0.020	61.237	0.045	0.045	0.000	0.000	0.000	0.000
51	A	674	GLY	0	-0.052	-0.021	61.927	0.035	0.035	0.000	0.000	0.000	0.000
52	A	675	LEU	0	-0.021	-0.018	55.194	0.053	0.053	0.000	0.000	0.000	0.000
53	A	676	GLN	0	0.030	0.008	57.161	0.010	0.010	0.000	0.000	0.000	0.000
54	A	677	ASN	0	-0.010	-0.004	57.472	0.086	0.086	0.000	0.000	0.000	0.000
55	A	678	LYS	1	0.881	0.955	56.165	-5.287	-5.287	0.000	0.000	0.000	0.000
56	A	679	LYS	1	0.906	0.943	51.732	-5.870	-5.870	0.000	0.000	0.000	0.000
57	A	680	ASN	0	0.026	-0.002	51.197	0.089	0.089	0.000	0.000	0.000	0.000
58	A	681	ILE	0	-0.036	-0.012	50.682	0.099	0.099	0.000	0.000	0.000	0.000
59	A	682	LEU	0	0.004	0.013	49.654	0.085	0.085	0.000	0.000	0.000	0.000
60	A	683	PHE	0	0.066	0.027	46.138	0.111	0.111	0.000	0.000	0.000	0.000
61	A	684	GLY	0	0.030	0.026	45.988	0.163	0.163	0.000	0.000	0.000	0.000
62	A	685	ASN	0	-0.091	-0.070	42.867	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	686	MET	0	0.050	0.027	41.609	0.127	0.127	0.000	0.000	0.000	0.000
64	A	687	GLU	-1	-0.840	-0.896	41.873	6.920	6.920	0.000	0.000	0.000	0.000
65	A	688	GLU	-1	-0.814	-0.881	42.446	7.146	7.146	0.000	0.000	0.000	0.000
66	A	689	ILE	0	-0.014	-0.011	37.529	0.151	0.151	0.000	0.000	0.000	0.000
67	A	690	TYR	0	0.039	0.015	37.952	0.239	0.239	0.000	0.000	0.000	0.000
68	A	691	HIS	0	-0.027	-0.030	37.913	0.364	0.364	0.000	0.000	0.000	0.000
69	A	692	PHE	0	0.015	0.012	33.387	0.107	0.107	0.000	0.000	0.000	0.000
70	A	693	HIS	0	0.020	0.002	31.947	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	694	ASN	0	-0.027	-0.020	33.550	0.078	0.078	0.000	0.000	0.000	0.000
72	A	695	ARG	1	0.862	0.939	35.739	-7.581	-7.581	0.000	0.000	0.000	0.000
73	A	696	ILE	0	-0.068	-0.038	33.158	0.040	0.040	0.000	0.000	0.000	0.000
74	A	697	PHE	0	0.042	0.026	27.646	0.275	0.275	0.000	0.000	0.000	0.000
75	A	698	LEU	0	0.042	0.028	28.267	0.359	0.359	0.000	0.000	0.000	0.000
76	A	699	ARG	1	0.856	0.915	28.285	-9.395	-9.395	0.000	0.000	0.000	0.000
77	A	700	GLU	-1	-0.749	-0.839	28.075	10.125	10.125	0.000	0.000	0.000	0.000
78	A	701	LEU	0	0.018	0.009	24.260	0.539	0.539	0.000	0.000	0.000	0.000
79	A	702	GLU	-1	-0.836	-0.927	23.522	11.792	11.792	0.000	0.000	0.000	0.000
80	A	703	SER	0	-0.060	-0.021	23.760	0.230	0.230	0.000	0.000	0.000	0.000
81	A	704	CYS	0	-0.021	-0.012	20.571	0.216	0.216	0.000	0.000	0.000	0.000
82	A	705	ILE	0	-0.023	0.000	18.895	0.975	0.975	0.000	0.000	0.000	0.000
83	A	706	ASP	-1	-0.892	-0.951	16.767	17.399	17.399	0.000	0.000	0.000	0.000
84	A	707	CYS	0	-0.070	-0.020	14.326	1.317	1.317	0.000	0.000	0.000	0.000
85	A	708	PRO	0	0.061	0.020	14.031	-0.892	-0.892	0.000	0.000	0.000	0.000
86	A	709	GLU	-1	-0.737	-0.876	12.643	22.232	22.232	0.000	0.000	0.000	0.000
87	A	710	LEU	0	0.010	-0.004	16.406	-0.852	-0.852	0.000	0.000	0.000	0.000
88	A	711	VAL	0	-0.017	-0.010	19.447	-0.894	-0.894	0.000	0.000	0.000	0.000
89	A	712	GLY	0	-0.001	-0.010	21.124	-0.653	-0.653	0.000	0.000	0.000	0.000
90	A	713	ARG	1	0.782	0.862	20.349	-14.947	-14.947	0.000	0.000	0.000	0.000
91	A	714	CYS	0	0.027	0.031	24.411	-0.550	-0.550	0.000	0.000	0.000	0.000
92	A	715	PHE	0	-0.009	-0.017	24.368	-0.513	-0.513	0.000	0.000	0.000	0.000
93	A	716	LEU	0	-0.018	-0.017	26.257	-0.451	-0.451	0.000	0.000	0.000	0.000
94	A	717	GLU	-1	-0.960	-0.975	27.711	10.619	10.619	0.000	0.000	0.000	0.000
95	A	718	ARG	1	0.776	0.850	31.096	-9.655	-9.655	0.000	0.000	0.000	0.000
96	A	719	MET	0	-0.067	-0.025	30.987	-0.100	-0.100	0.000	0.000	0.000	0.000
97	A	720	GLU	-1	-0.952	-0.974	33.748	7.608	7.608	0.000	0.000	0.000	0.000
98	A	721	GLU	-1	-0.777	-0.886	35.628	8.503	8.503	0.000	0.000	0.000	0.000
99	A	722	PHE	0	-0.011	-0.007	30.606	-0.203	-0.203	0.000	0.000	0.000	0.000
100	A	723	GLN	0	0.000	0.003	36.299	0.035	0.035	0.000	0.000	0.000	0.000
101	A	724	ILE	0	-0.030	-0.001	38.415	-0.238	-0.238	0.000	0.000	0.000	0.000
102	A	725	TYR	0	-0.014	-0.036	34.879	-0.206	-0.206	0.000	0.000	0.000	0.000
103	A	726	GLU	-1	-0.917	-0.951	39.729	7.097	7.097	0.000	0.000	0.000	0.000
104	A	727	LYS	1	0.809	0.894	42.205	-6.975	-6.975	0.000	0.000	0.000	0.000
105	A	728	TYR	0	-0.038	-0.033	41.659	-0.171	-0.171	0.000	0.000	0.000	0.000
106	A	729	CYS	0	-0.031	-0.028	40.495	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	730	GLN	0	-0.016	-0.028	43.219	-0.243	-0.243	0.000	0.000	0.000	0.000
108	A	731	ASN	0	-0.097	-0.054	46.512	-0.296	-0.296	0.000	0.000	0.000	0.000
109	A	732	LYS	1	0.911	0.973	43.813	-6.947	-6.947	0.000	0.000	0.000	0.000
110	A	733	PRO	0	0.017	0.000	46.526	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	734	ARG	1	0.941	0.979	49.021	-6.262	-6.262	0.000	0.000	0.000	0.000
112	A	735	SER	0	-0.044	-0.029	48.359	-0.116	-0.116	0.000	0.000	0.000	0.000
113	A	736	GLU	-1	-0.903	-0.955	47.609	6.496	6.496	0.000	0.000	0.000	0.000
114	A	737	SER	0	0.012	-0.012	50.187	-0.114	-0.114	0.000	0.000	0.000	0.000
115	A	738	LEU	0	-0.044	-0.011	53.377	-0.116	-0.116	0.000	0.000	0.000	0.000
116	A	739	TRP	0	0.048	0.024	49.260	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	740	ARG	1	0.820	0.880	50.895	-6.060	-6.060	0.000	0.000	0.000	0.000
118	A	741	GLN	0	-0.082	-0.037	54.443	-0.072	-0.072	0.000	0.000	0.000	0.000
119	A	742	CYS	0	-0.049	-0.011	55.602	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	743	SER	0	0.028	0.019	52.388	0.001	0.001	0.000	0.000	0.000	0.000
121	A	744	ASP	-1	-0.929	-0.960	53.903	5.482	5.482	0.000	0.000	0.000	0.000
122	A	745	CYS	0	-0.044	0.006	56.460	-0.064	-0.064	0.000	0.000	0.000	0.000
123	A	746	PRO	0	0.066	0.003	56.355	0.102	0.102	0.000	0.000	0.000	0.000
124	A	747	PHE	0	0.045	0.019	53.162	0.050	0.050	0.000	0.000	0.000	0.000
125	A	748	PHE	0	0.045	0.013	51.479	0.101	0.101	0.000	0.000	0.000	0.000
126	A	749	GLN	0	-0.041	-0.028	52.133	0.102	0.102	0.000	0.000	0.000	0.000
127	A	750	GLU	-1	-0.883	-0.924	52.964	5.739	5.739	0.000	0.000	0.000	0.000
128	A	751	CYS	0	-0.019	-0.017	50.493	0.055	0.055	0.000	0.000	0.000	0.000
129	A	752	GLN	0	-0.039	-0.034	47.072	0.059	0.059	0.000	0.000	0.000	0.000
130	A	753	LYS	1	0.849	0.914	48.311	-5.577	-5.577	0.000	0.000	0.000	0.000
131	A	754	LYS	1	0.808	0.884	49.792	-5.833	-5.833	0.000	0.000	0.000	0.000
132	A	755	LEU	0	-0.018	0.000	44.961	0.066	0.066	0.000	0.000	0.000	0.000
133	A	756	ASP	-1	-0.858	-0.907	44.288	7.175	7.175	0.000	0.000	0.000	0.000
134	A	757	HIS	0	0.045	0.045	41.486	0.192	0.192	0.000	0.000	0.000	0.000
135	A	758	LYS	1	0.789	0.881	42.106	-7.322	-7.322	0.000	0.000	0.000	0.000
136	A	759	LEU	0	-0.031	-0.006	38.987	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	760	SER	0	0.016	-0.016	43.545	0.007	0.007	0.000	0.000	0.000	0.000
138	A	761	LEU	0	0.030	0.031	44.595	0.163	0.163	0.000	0.000	0.000	0.000
139	A	762	ASP	-1	-0.812	-0.891	44.715	6.918	6.918	0.000	0.000	0.000	0.000
140	A	763	SER	0	-0.035	-0.033	41.354	0.198	0.198	0.000	0.000	0.000	0.000
141	A	764	TYR	0	0.018	-0.021	39.260	0.295	0.295	0.000	0.000	0.000	0.000
142	A	765	LEU	0	-0.041	-0.003	40.702	0.134	0.134	0.000	0.000	0.000	0.000
143	A	766	LEU	0	-0.003	0.012	39.684	0.037	0.037	0.000	0.000	0.000	0.000
144	A	767	LYS	1	0.824	0.924	35.655	-8.409	-8.409	0.000	0.000	0.000	0.000
145	A	768	PRO	0	0.024	0.031	35.913	0.257	0.257	0.000	0.000	0.000	0.000
146	A	769	VAL	0	0.005	-0.005	36.340	0.162	0.162	0.000	0.000	0.000	0.000
147	A	770	GLN	0	-0.042	-0.029	34.132	0.298	0.298	0.000	0.000	0.000	0.000
148	A	771	ARG	1	0.825	0.919	26.996	-10.423	-10.423	0.000	0.000	0.000	0.000
149	A	772	ILE	0	0.032	0.018	31.227	0.326	0.326	0.000	0.000	0.000	0.000
150	A	773	THR	0	-0.068	-0.039	31.851	0.232	0.232	0.000	0.000	0.000	0.000
151	A	774	LYS	1	0.946	0.974	27.745	-9.642	-9.642	0.000	0.000	0.000	0.000
152	A	775	TYR	0	0.024	-0.008	26.631	0.329	0.329	0.000	0.000	0.000	0.000
153	A	776	GLN	0	-0.014	0.001	25.596	0.464	0.464	0.000	0.000	0.000	0.000
154	A	777	LEU	0	-0.070	-0.045	25.060	0.331	0.331	0.000	0.000	0.000	0.000
155	A	778	LEU	0	0.069	0.026	22.161	0.485	0.485	0.000	0.000	0.000	0.000
156	A	779	LEU	0	0.022	0.016	20.802	0.749	0.749	0.000	0.000	0.000	0.000
157	A	780	LYS	1	0.927	0.965	20.674	-11.555	-11.555	0.000	0.000	0.000	0.000
158	A	781	GLU	-1	-0.786	-0.855	17.632	16.165	16.165	0.000	0.000	0.000	0.000
159	A	782	MET	0	0.033	0.023	16.420	1.301	1.301	0.000	0.000	0.000	0.000
160	A	783	LEU	0	-0.037	0.005	15.733	1.121	1.121	0.000	0.000	0.000	0.000
161	A	784	LYS	1	0.734	0.858	15.500	-15.565	-15.565	0.000	0.000	0.000	0.000
162	A	785	TYR	0	-0.030	-0.036	11.583	0.861	0.861	0.000	0.000	0.000	0.000
163	A	786	SER	0	0.066	-0.005	11.407	1.986	1.986	0.000	0.000	0.000	0.000
164	A	787	LYS	1	0.849	0.935	13.413	-16.837	-16.837	0.000	0.000	0.000	0.000
165	A	788	HIS	0	0.007	0.010	8.801	-2.469	-2.469	0.000	0.000	0.000	0.000
166	A	789	CYS	0	-0.079	-0.033	11.529	1.539	1.539	0.000	0.000	0.000	0.000
167	A	790	GLU	-1	-0.850	-0.914	13.281	15.103	15.103	0.000	0.000	0.000	0.000
168	A	791	GLY	0	0.091	0.038	16.114	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	792	ALA	0	-0.055	-0.025	16.439	-0.604	-0.604	0.000	0.000	0.000	0.000
170	A	793	GLU	-1	-0.958	-0.989	18.223	12.820	12.820	0.000	0.000	0.000	0.000
171	A	794	ASP	-1	-0.741	-0.852	21.749	13.013	13.013	0.000	0.000	0.000	0.000
172	A	795	LEU	0	-0.014	-0.001	17.359	-0.562	-0.562	0.000	0.000	0.000	0.000
173	A	796	GLN	0	-0.012	-0.009	21.639	-0.338	-0.338	0.000	0.000	0.000	0.000
174	A	797	GLU	-1	-0.916	-0.951	23.407	10.246	10.246	0.000	0.000	0.000	0.000
175	A	798	ALA	0	0.052	0.040	24.493	-0.535	-0.535	0.000	0.000	0.000	0.000
176	A	799	LEU	0	-0.041	-0.016	23.466	-0.449	-0.449	0.000	0.000	0.000	0.000
177	A	800	SER	0	-0.055	-0.045	26.227	-0.480	-0.480	0.000	0.000	0.000	0.000
178	A	801	SER	0	-0.009	-0.010	29.096	-0.532	-0.532	0.000	0.000	0.000	0.000
179	A	802	ILE	0	-0.001	0.000	28.299	-0.383	-0.383	0.000	0.000	0.000	0.000
180	A	803	LEU	0	-0.058	-0.030	28.221	-0.334	-0.334	0.000	0.000	0.000	0.000
181	A	804	GLY	0	-0.013	-0.003	31.774	-0.339	-0.339	0.000	0.000	0.000	0.000
182	A	805	ILE	0	0.028	0.014	34.070	-0.317	-0.317	0.000	0.000	0.000	0.000
183	A	806	LEU	0	-0.016	-0.002	31.880	-0.282	-0.282	0.000	0.000	0.000	0.000
184	A	807	LYS	1	0.807	0.885	35.782	-8.060	-8.060	0.000	0.000	0.000	0.000
185	A	808	ALA	0	0.006	0.010	37.691	-0.257	-0.257	0.000	0.000	0.000	0.000
186	A	809	VAL	0	0.079	0.042	39.059	-0.264	-0.264	0.000	0.000	0.000	0.000
187	A	810	ASN	0	-0.013	0.003	39.424	-0.260	-0.260	0.000	0.000	0.000	0.000
188	A	811	ASP	-1	-0.840	-0.920	41.250	7.292	7.292	0.000	0.000	0.000	0.000
189	A	812	SER	0	-0.042	-0.026	43.486	-0.245	-0.245	0.000	0.000	0.000	0.000
190	A	813	MET	0	0.025	0.014	43.696	-0.177	-0.177	0.000	0.000	0.000	0.000
191	A	814	HIS	0	-0.005	0.014	44.109	-0.325	-0.325	0.000	0.000	0.000	0.000
192	A	815	LEU	0	-0.028	-0.022	48.035	-0.169	-0.169	0.000	0.000	0.000	0.000
193	A	816	ILE	0	-0.009	0.001	48.927	-0.159	-0.159	0.000	0.000	0.000	0.000
194	A	817	ALA	0	0.019	0.027	51.307	-0.108	-0.108	0.000	0.000	0.000	0.000
195	A	818	ILE	0	-0.064	-0.031	52.242	-0.115	-0.115	0.000	0.000	0.000	0.000
196	A	819	THR	0	-0.020	-0.008	55.172	-0.082	-0.082	0.000	0.000	0.000	0.000
197	A	820	GLY	0	0.012	-0.013	58.872	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	821	TYR	0	-0.032	-0.027	58.477	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	822	ASP	-1	-0.902	-0.935	60.657	4.901	4.901	0.000	0.000	0.000	0.000
200	A	823	GLY	0	0.022	0.003	61.209	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	824	ASN	0	-0.012	-0.013	56.281	0.106	0.106	0.000	0.000	0.000	0.000
202	A	825	LEU	0	0.025	0.005	53.471	0.044	0.044	0.000	0.000	0.000	0.000
203	A	826	GLY	0	0.015	0.012	52.501	0.101	0.101	0.000	0.000	0.000	0.000
204	A	827	ASP	-1	-0.846	-0.918	53.217	5.598	5.598	0.000	0.000	0.000	0.000
205	A	828	LEU	0	-0.059	-0.025	53.093	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	829	GLY	0	0.015	0.014	50.726	0.063	0.063	0.000	0.000	0.000	0.000
207	A	830	LYS	1	0.904	0.925	44.010	-6.880	-6.880	0.000	0.000	0.000	0.000
208	A	831	LEU	0	-0.049	-0.018	45.679	-0.097	-0.097	0.000	0.000	0.000	0.000
209	A	832	LEU	0	0.010	-0.003	43.378	0.153	0.153	0.000	0.000	0.000	0.000
210	A	833	MET	0	-0.027	-0.011	40.471	0.278	0.278	0.000	0.000	0.000	0.000
211	A	834	GLN	0	0.007	-0.003	43.037	-0.345	-0.345	0.000	0.000	0.000	0.000
212	A	835	GLY	0	0.022	0.026	44.554	0.189	0.189	0.000	0.000	0.000	0.000
213	A	836	SER	0	0.011	0.012	46.484	-0.204	-0.204	0.000	0.000	0.000	0.000
214	A	837	PHE	0	-0.031	-0.021	45.766	0.115	0.115	0.000	0.000	0.000	0.000
215	A	838	SER	0	-0.023	-0.015	50.234	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	839	VAL	0	-0.041	-0.034	52.573	0.055	0.055	0.000	0.000	0.000	0.000
217	A	840	TRP	0	0.014	0.002	52.846	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	841	THR	0	-0.036	-0.017	57.853	0.023	0.023	0.000	0.000	0.000	0.000
219	A	842	ASP	-1	-0.898	-0.967	60.335	5.022	5.022	0.000	0.000	0.000	0.000
220	A	843	HIS	0	0.008	0.015	60.737	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	844	LYS	1	0.924	0.991	64.275	-4.689	-4.689	0.000	0.000	0.000	0.000
222	A	845	LYS	1	0.812	0.900	65.233	-4.844	-4.844	0.000	0.000	0.000	0.000
223	A	846	GLY	0	0.067	0.041	70.295	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	847	HIS	0	-0.022	-0.010	71.193	0.110	0.110	0.000	0.000	0.000	0.000
225	A	848	THR	0	-0.018	-0.011	68.463	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	849	LYS	1	0.863	0.930	66.323	-4.667	-4.667	0.000	0.000	0.000	0.000
227	A	850	VAL	0	0.055	0.047	63.526	-0.081	-0.081	0.000	0.000	0.000	0.000
228	A	851	LYS	1	0.959	0.976	65.435	-4.631	-4.631	0.000	0.000	0.000	0.000
229	A	852	GLU	-1	-0.811	-0.881	62.031	5.080	5.080	0.000	0.000	0.000	0.000
230	A	853	LEU	0	0.019	0.003	63.647	0.041	0.041	0.000	0.000	0.000	0.000
231	A	854	ALA	0	0.017	0.001	60.289	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	855	ARG	1	0.941	0.981	61.116	-4.606	-4.606	0.000	0.000	0.000	0.000
233	A	856	PHE	0	0.048	0.015	61.693	0.020	0.020	0.000	0.000	0.000	0.000
234	A	857	LYS	1	0.962	0.995	57.509	-5.309	-5.309	0.000	0.000	0.000	0.000
235	A	858	PRO	0	0.007	0.019	55.331	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	859	MET	0	-0.022	-0.010	57.510	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	860	GLN	0	0.024	0.017	52.173	0.033	0.033	0.000	0.000	0.000	0.000
238	A	861	ARG	1	0.785	0.874	53.865	-5.480	-5.480	0.000	0.000	0.000	0.000
239	A	862	HIS	0	0.040	0.022	47.548	0.012	0.012	0.000	0.000	0.000	0.000
240	A	863	LEU	0	-0.056	-0.019	49.803	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	864	PHE	0	0.036	0.007	48.962	0.142	0.142	0.000	0.000	0.000	0.000
242	A	865	LEU	0	-0.017	-0.003	45.950	-0.144	-0.144	0.000	0.000	0.000	0.000
243	A	866	HIS	1	0.883	0.945	47.549	-6.098	-6.098	0.000	0.000	0.000	0.000
244	A	867	GLU	-1	-0.781	-0.872	46.821	6.656	6.656	0.000	0.000	0.000	0.000
245	A	868	LYS	1	0.922	0.944	49.614	-5.846	-5.846	0.000	0.000	0.000	0.000
246	A	869	ALA	0	-0.018	-0.006	52.506	-0.135	-0.135	0.000	0.000	0.000	0.000
247	A	870	VAL	0	0.009	0.015	51.484	0.140	0.140	0.000	0.000	0.000	0.000
248	A	871	LEU	0	-0.013	0.006	52.994	-0.140	-0.140	0.000	0.000	0.000	0.000
249	A	872	PHE	0	0.008	-0.004	53.629	0.103	0.103	0.000	0.000	0.000	0.000
250	A	873	CYS	0	0.007	0.009	54.644	-0.136	-0.136	0.000	0.000	0.000	0.000
251	A	874	LYS	1	0.872	0.918	55.709	-5.129	-5.129	0.000	0.000	0.000	0.000
252	A	875	LYS	1	0.851	0.925	51.716	-6.037	-6.037	0.000	0.000	0.000	0.000
253	A	876	ARG	1	0.877	0.940	55.530	-5.302	-5.302	0.000	0.000	0.000	0.000
254	A	877	GLU	-1	-0.837	-0.918	53.395	5.917	5.917	0.000	0.000	0.000	0.000
255	A	878	GLU	-1	-0.882	-0.927	56.491	5.064	5.064	0.000	0.000	0.000	0.000
256	A	879	ASN	0	-0.043	-0.033	55.907	0.094	0.094	0.000	0.000	0.000	0.000
257	A	880	GLY	0	0.023	-0.007	59.535	-0.078	-0.078	0.000	0.000	0.000	0.000
258	A	881	GLU	-1	-0.927	-0.946	61.659	4.814	4.814	0.000	0.000	0.000	0.000
259	A	882	GLY	0	-0.008	0.001	58.753	0.043	0.043	0.000	0.000	0.000	0.000
260	A	883	TYR	0	-0.090	-0.066	56.511	0.102	0.102	0.000	0.000	0.000	0.000
261	A	884	GLU	-1	-0.734	-0.814	51.864	6.155	6.155	0.000	0.000	0.000	0.000
262	A	885	LYS	1	0.924	0.944	50.780	-5.878	-5.878	0.000	0.000	0.000	0.000
263	A	886	ALA	0	-0.010	0.012	49.545	0.033	0.033	0.000	0.000	0.000	0.000
264	A	887	PRO	0	-0.012	-0.001	50.068	-0.111	-0.111	0.000	0.000	0.000	0.000
265	A	888	SER	0	0.060	0.043	52.432	0.045	0.045	0.000	0.000	0.000	0.000
266	A	889	TYR	0	-0.056	-0.064	48.823	-0.084	-0.084	0.000	0.000	0.000	0.000
267	A	890	SER	0	0.014	0.017	55.649	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	891	TYR	0	0.063	0.026	57.953	0.055	0.055	0.000	0.000	0.000	0.000
269	A	892	LYS	1	0.752	0.873	59.103	-5.196	-5.196	0.000	0.000	0.000	0.000
270	A	893	GLN	0	-0.002	-0.012	58.953	-0.176	-0.176	0.000	0.000	0.000	0.000
271	A	894	SER	0	0.032	0.010	57.864	0.139	0.139	0.000	0.000	0.000	0.000
272	A	895	LEU	0	-0.027	0.011	56.333	-0.087	-0.087	0.000	0.000	0.000	0.000
273	A	896	ASN	0	0.077	0.047	56.331	0.185	0.185	0.000	0.000	0.000	0.000
274	A	897	MET	0	0.074	0.027	50.755	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	898	THR	0	-0.030	-0.018	55.024	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	899	ALA	0	-0.015	0.005	57.479	-0.037	-0.037	0.000	0.000	0.000	0.000
277	A	900	VAL	0	-0.047	-0.023	53.086	-0.043	-0.043	0.000	0.000	0.000	0.000
278	A	901	GLY	0	0.027	0.014	54.286	0.028	0.028	0.000	0.000	0.000	0.000
279	A	902	ILE	0	-0.058	-0.030	47.968	0.038	0.038	0.000	0.000	0.000	0.000
280	A	903	THR	0	-0.050	-0.043	51.739	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	904	GLU	-1	-0.834	-0.903	44.245	7.017	7.017	0.000	0.000	0.000	0.000
282	A	905	ASN	0	0.011	-0.004	45.346	0.140	0.140	0.000	0.000	0.000	0.000
283	A	906	VAL	0	0.048	0.030	48.808	-0.141	-0.141	0.000	0.000	0.000	0.000
284	A	907	LYS	1	0.999	0.988	50.071	-5.406	-5.406	0.000	0.000	0.000	0.000
285	A	908	GLY	0	-0.012	-0.010	50.928	-0.058	-0.058	0.000	0.000	0.000	0.000
286	A	909	ASP	-1	-0.768	-0.871	47.282	6.530	6.530	0.000	0.000	0.000	0.000
287	A	910	THR	0	0.066	0.034	42.490	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	911	LYS	1	0.895	0.944	43.536	-6.562	-6.562	0.000	0.000	0.000	0.000
289	A	912	LYS	1	0.855	0.953	45.188	-5.967	-5.967	0.000	0.000	0.000	0.000
290	A	913	PHE	0	0.000	-0.001	46.953	0.082	0.082	0.000	0.000	0.000	0.000
291	A	914	GLU	-1	-0.837	-0.888	49.525	5.571	5.571	0.000	0.000	0.000	0.000
292	A	915	ILE	0	0.027	0.020	50.415	0.081	0.081	0.000	0.000	0.000	0.000
293	A	916	TRP	0	-0.022	-0.016	53.935	-0.145	-0.145	0.000	0.000	0.000	0.000
294	A	917	TYR	0	0.034	0.011	57.134	0.082	0.082	0.000	0.000	0.000	0.000
295	A	918	ASN	0	-0.011	-0.023	59.827	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	919	ALA	0	-0.009	-0.009	60.503	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	920	ARG	1	0.871	0.921	57.120	-5.463	-5.463	0.000	0.000	0.000	0.000
298	A	921	GLU	-1	-0.834	-0.902	61.444	4.720	4.720	0.000	0.000	0.000	0.000
299	A	922	GLU	-1	-0.744	-0.857	61.723	5.009	5.009	0.000	0.000	0.000	0.000
300	A	923	VAL	0	-0.010	-0.004	57.544	0.100	0.100	0.000	0.000	0.000	0.000
301	A	924	TYR	0	-0.022	-0.041	55.888	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	925	ILE	0	-0.011	-0.005	53.192	0.112	0.112	0.000	0.000	0.000	0.000
303	A	926	ILE	0	0.022	0.009	49.305	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	927	GLN	0	-0.059	-0.044	48.482	0.010	0.010	0.000	0.000	0.000	0.000
305	A	928	ALA	0	0.009	0.003	44.074	-0.021	-0.021	0.000	0.000	0.000	0.000
306	A	929	PRO	0	-0.003	-0.005	42.797	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	930	THR	0	0.003	-0.023	38.378	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	931	PRO	0	0.018	-0.004	39.084	-0.145	-0.145	0.000	0.000	0.000	0.000
309	A	932	GLU	-1	-0.788	-0.878	34.959	8.153	8.153	0.000	0.000	0.000	0.000
310	A	933	ILE	0	0.022	0.013	38.072	-0.027	-0.027	0.000	0.000	0.000	0.000
311	A	934	LYS	1	0.831	0.928	40.667	-6.942	-6.942	0.000	0.000	0.000	0.000
312	A	935	ALA	0	-0.002	0.000	38.885	-0.105	-0.105	0.000	0.000	0.000	0.000
313	A	936	ALA	0	0.025	0.016	38.704	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	937	TRP	0	0.023	0.000	40.230	-0.134	-0.134	0.000	0.000	0.000	0.000
315	A	938	VAL	0	-0.006	0.001	43.598	-0.121	-0.121	0.000	0.000	0.000	0.000
316	A	939	ASN	0	-0.025	-0.018	39.485	-0.035	-0.035	0.000	0.000	0.000	0.000
317	A	940	ALA	0	0.032	0.020	42.049	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	941	ILE	0	0.029	0.010	43.242	-0.109	-0.109	0.000	0.000	0.000	0.000
319	A	942	ARG	1	0.871	0.917	44.478	-6.860	-6.860	0.000	0.000	0.000	0.000
320	A	943	LYS	1	0.915	0.983	39.608	-7.868	-7.868	0.000	0.000	0.000	0.000
321	A	944	VAL	0	0.045	0.030	44.558	-0.061	-0.061	0.000	0.000	0.000	0.000
322	A	945	LEU	0	-0.021	-0.015	47.615	-0.102	-0.102	0.000	0.000	0.000	0.000
323	A	946	THR	0	-0.035	-0.033	45.723	-0.103	-0.103	0.000	0.000	0.000	0.000
324	A	947	SER	0	-0.004	-0.017	46.375	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	948	GLN	0	-0.025	-0.010	48.621	-0.110	-0.110	0.000	0.000	0.000	0.000
326	A	949	LEU	0	-0.003	0.001	51.266	-0.126	-0.126	0.000	0.000	0.000	0.000
327	A	950	GLN	0	-0.001	-0.008	48.171	-0.205	-0.205	0.000	0.000	0.000	0.000
328	A	951	ALA	0	0.071	0.046	51.564	-0.076	-0.076	0.000	0.000	0.000	0.000
329	A	952	CYS	0	-0.066	-0.036	53.349	-0.140	-0.140	0.000	0.000	0.000	0.000
330	A	953	ARG	1	0.919	0.979	53.616	-5.847	-5.847	0.000	0.000	0.000	0.000
331	A	954	GLU	-1	-0.819	-0.925	51.153	6.143	6.143	0.000	0.000	0.000	0.000
332	A	955	ALA	0	-0.004	0.009	55.463	-0.102	-0.102	0.000	0.000	0.000	0.000
333	A	956	SER	0	-0.157	-0.086	58.586	-0.101	-0.101	0.000	0.000	0.000	0.000
334	A	957	GLN	0	0.022	-0.008	55.217	0.004	0.004	0.000	0.000	0.000	0.000
335	A	958	HIS	0	-0.009	-0.010	55.455	-0.037	-0.037	0.000	0.000	0.000	0.000
336	A	959	ARG	1	0.972	0.989	60.649	-5.072	-5.072	0.000	0.000	0.000	0.000
337	A	960	ALA	0	-0.024	0.009	62.326	-0.089	-0.089	0.000	0.000	0.000	0.000
338	A	961	LEU	0	-0.017	-0.003	60.522	-0.053	-0.053	0.000	0.000	0.000	0.000
339	A	962	GLU	-1	-0.859	-0.943	63.994	4.900	4.900	0.000	0.000	0.000	0.000
340	A	963	GLN	0	-0.136	-0.058	65.852	-0.134	-0.134	0.000	0.000	0.000	0.000
341	A	964	SER	0	-0.016	-0.017	67.509	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	965	HIS	0	-0.055	-0.010	70.009	-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)