FMO DATABASE

FMODB ID: 89MZY

Calculation Name: 4IC4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IC4

Chain ID: A

ChEMBL ID:

UniProt ID: P38713

Base Structure: X-ray

Registration Date: 2023-09-23

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6709341.028349
FMO2-HF: Nuclear repulsion	6560962.249384
FMO2-HF: Total energy	-148378.778965
FMO2-MP2: Total energy	-148820.91444

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:625:LYS)

Summations of interaction energy for fragment #1(A:625:LYS)

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.
-54.039	-43.673	1.263	-5.37	-6.258	-0.025

Interaction energy analysis for fragmet #1(A:625:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.995 / q_NPA : 1.009

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	627	VAL	0	0.010	0.001	2.596	-21.090	-14.818	0.811	-3.722	-3.360	-0.011
4	A	628	THR	0	0.007	0.012	4.771	6.652	6.721	-0.001	-0.012	-0.056	0.000
5	A	629	ARG	1	0.907	0.963	6.937	37.129	37.129	0.000	0.000	0.000	0.000
6	A	630	ARG	1	0.796	0.872	10.685	20.388	20.388	0.000	0.000	0.000	0.000
7	A	631	ASN	0	-0.078	-0.033	13.003	1.033	1.033	0.000	0.000	0.000	0.000
8	A	632	ASP	-1	-0.847	-0.950	15.983	-13.775	-13.775	0.000	0.000	0.000	0.000
9	A	633	ILE	0	-0.071	-0.024	18.256	-0.788	-0.788	0.000	0.000	0.000	0.000
10	A	634	PRO	0	0.062	0.027	20.861	0.456	0.456	0.000	0.000	0.000	0.000
11	A	635	GLU	-1	-0.948	-0.981	23.910	-10.863	-10.863	0.000	0.000	0.000	0.000
12	A	636	ALA	0	-0.037	-0.019	27.251	0.026	0.026	0.000	0.000	0.000	0.000
13	A	637	ALA	0	0.048	0.033	29.149	0.254	0.254	0.000	0.000	0.000	0.000
14	A	638	ALA	0	-0.001	0.001	31.166	0.362	0.362	0.000	0.000	0.000	0.000
15	A	639	SER	0	-0.017	-0.007	33.653	-0.129	-0.129	0.000	0.000	0.000	0.000
16	A	640	PRO	0	-0.022	-0.033	34.077	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	641	PRO	0	0.004	0.040	35.378	0.292	0.292	0.000	0.000	0.000	0.000
18	A	642	SER	0	0.023	0.004	38.102	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	643	LEU	0	0.058	0.016	37.218	0.079	0.079	0.000	0.000	0.000	0.000
20	A	644	LEU	0	0.047	0.020	39.850	0.124	0.124	0.000	0.000	0.000	0.000
21	A	645	SER	0	-0.018	-0.008	43.116	0.234	0.234	0.000	0.000	0.000	0.000
22	A	646	PHE	0	0.055	0.007	39.629	0.148	0.148	0.000	0.000	0.000	0.000
23	A	647	LEU	0	0.006	0.018	40.753	0.075	0.075	0.000	0.000	0.000	0.000
24	A	648	ARG	1	0.929	0.958	44.153	6.742	6.742	0.000	0.000	0.000	0.000
25	A	649	LYS	1	0.912	0.961	45.828	7.054	7.054	0.000	0.000	0.000	0.000
26	A	650	ASN	0	-0.050	-0.026	43.599	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	651	VAL	0	0.019	0.010	45.397	-0.109	-0.109	0.000	0.000	0.000	0.000
28	A	652	GLY	0	0.043	0.023	46.054	0.153	0.153	0.000	0.000	0.000	0.000
29	A	653	LYS	1	0.839	0.930	41.129	7.607	7.607	0.000	0.000	0.000	0.000
30	A	654	ASP	-1	-0.816	-0.919	39.582	-7.779	-7.779	0.000	0.000	0.000	0.000
31	A	655	LEU	0	0.008	-0.014	33.428	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	656	SER	0	-0.010	0.034	34.263	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	657	SER	0	-0.050	-0.021	35.174	0.011	0.011	0.000	0.000	0.000	0.000
34	A	658	ILE	0	-0.082	-0.039	37.890	0.159	0.159	0.000	0.000	0.000	0.000
35	A	659	ALA	0	0.024	0.016	37.251	-0.257	-0.257	0.000	0.000	0.000	0.000
36	A	660	MET	0	-0.053	-0.028	35.073	0.211	0.211	0.000	0.000	0.000	0.000
37	A	661	PRO	0	0.054	0.047	35.522	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	662	VAL	0	0.027	-0.006	30.176	-0.155	-0.155	0.000	0.000	0.000	0.000
39	A	663	THR	0	0.040	0.019	31.433	-0.254	-0.254	0.000	0.000	0.000	0.000
40	A	664	SER	0	-0.079	-0.053	33.442	0.091	0.091	0.000	0.000	0.000	0.000
41	A	665	ASN	0	-0.052	-0.019	28.504	0.055	0.055	0.000	0.000	0.000	0.000
42	A	666	GLU	-1	-0.728	-0.836	25.597	-12.239	-12.239	0.000	0.000	0.000	0.000
43	A	667	PRO	0	0.006	-0.008	22.689	0.100	0.100	0.000	0.000	0.000	0.000
44	A	668	ILE	0	0.005	0.019	20.031	-0.683	-0.683	0.000	0.000	0.000	0.000
45	A	669	SER	0	0.018	-0.002	21.272	0.828	0.828	0.000	0.000	0.000	0.000
46	A	670	ILE	0	-0.003	-0.020	22.865	-0.270	-0.270	0.000	0.000	0.000	0.000
47	A	671	LEU	0	0.003	0.010	20.561	0.061	0.061	0.000	0.000	0.000	0.000
48	A	672	GLN	0	0.004	0.015	16.724	0.408	0.408	0.000	0.000	0.000	0.000
49	A	673	LEU	0	0.025	0.015	19.743	-0.271	-0.271	0.000	0.000	0.000	0.000
50	A	674	ILE	0	-0.023	-0.008	22.432	-0.050	-0.050	0.000	0.000	0.000	0.000
51	A	675	SER	0	0.017	0.001	17.107	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	676	GLU	-1	-0.760	-0.861	18.393	-15.516	-15.516	0.000	0.000	0.000	0.000
53	A	677	THR	0	-0.076	-0.033	20.105	0.411	0.411	0.000	0.000	0.000	0.000
54	A	678	PHE	0	-0.032	-0.040	16.742	0.262	0.262	0.000	0.000	0.000	0.000
55	A	679	GLU	-1	-0.917	-0.943	16.717	-16.840	-16.840	0.000	0.000	0.000	0.000
56	A	680	TYR	0	0.063	0.018	16.918	-0.695	-0.695	0.000	0.000	0.000	0.000
57	A	681	ALA	0	0.036	0.018	15.185	0.678	0.678	0.000	0.000	0.000	0.000
58	A	682	PRO	0	0.008	-0.006	13.785	0.517	0.517	0.000	0.000	0.000	0.000
59	A	683	LEU	0	-0.041	-0.007	16.066	0.501	0.501	0.000	0.000	0.000	0.000
60	A	684	LEU	0	0.009	0.012	18.378	0.723	0.723	0.000	0.000	0.000	0.000
61	A	685	THR	0	0.013	0.013	14.058	0.522	0.522	0.000	0.000	0.000	0.000
62	A	686	LYS	1	0.962	0.998	17.195	14.956	14.956	0.000	0.000	0.000	0.000
63	A	687	ALA	0	0.007	0.006	19.345	0.595	0.595	0.000	0.000	0.000	0.000
64	A	688	THR	0	-0.107	-0.053	18.968	0.414	0.414	0.000	0.000	0.000	0.000
65	A	689	GLN	0	-0.028	-0.023	15.783	0.361	0.361	0.000	0.000	0.000	0.000
66	A	690	ARG	1	0.864	0.954	21.482	11.331	11.331	0.000	0.000	0.000	0.000
67	A	691	PRO	0	-0.004	-0.001	24.764	0.015	0.015	0.000	0.000	0.000	0.000
68	A	692	ASP	-1	-0.794	-0.898	28.208	-9.986	-9.986	0.000	0.000	0.000	0.000
69	A	693	PRO	0	0.028	0.023	25.714	-0.152	-0.152	0.000	0.000	0.000	0.000
70	A	694	ILE	0	0.030	0.005	26.515	-0.319	-0.319	0.000	0.000	0.000	0.000
71	A	695	THR	0	-0.022	0.009	28.091	-0.188	-0.188	0.000	0.000	0.000	0.000
72	A	696	PHE	0	0.042	-0.002	23.237	-0.221	-0.221	0.000	0.000	0.000	0.000
73	A	697	VAL	0	-0.022	0.000	24.578	-0.426	-0.426	0.000	0.000	0.000	0.000
74	A	698	SER	0	-0.001	-0.012	25.793	0.028	0.028	0.000	0.000	0.000	0.000
75	A	699	ALA	0	0.014	0.011	25.161	0.026	0.026	0.000	0.000	0.000	0.000
76	A	700	PHE	0	-0.023	-0.014	19.832	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	701	ALA	0	-0.017	0.004	24.280	-0.175	-0.175	0.000	0.000	0.000	0.000
78	A	702	ILE	0	-0.008	0.000	27.136	0.126	0.126	0.000	0.000	0.000	0.000
79	A	703	SER	0	-0.043	-0.024	23.598	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	704	PHE	0	0.043	0.029	24.196	-0.096	-0.096	0.000	0.000	0.000	0.000
81	A	705	LEU	0	0.000	0.005	25.149	0.033	0.033	0.000	0.000	0.000	0.000
82	A	706	SER	0	0.000	-0.012	25.049	0.073	0.073	0.000	0.000	0.000	0.000
83	A	707	ILE	0	-0.029	0.004	23.134	0.083	0.083	0.000	0.000	0.000	0.000
84	A	708	TYR	0	-0.016	-0.016	25.924	0.100	0.100	0.000	0.000	0.000	0.000
85	A	709	ARG	1	0.905	0.952	23.496	13.327	13.327	0.000	0.000	0.000	0.000
86	A	710	ASP	-1	-0.818	-0.877	28.952	-10.184	-10.184	0.000	0.000	0.000	0.000
87	A	711	LYS	1	0.973	0.972	30.714	8.400	8.400	0.000	0.000	0.000	0.000
88	A	712	THR	0	-0.055	-0.027	30.447	0.245	0.245	0.000	0.000	0.000	0.000
89	A	713	ARG	1	0.762	0.857	23.344	13.280	13.280	0.000	0.000	0.000	0.000
90	A	714	THR	0	-0.078	-0.051	29.598	0.114	0.114	0.000	0.000	0.000	0.000
91	A	715	LEU	0	-0.080	-0.043	32.558	0.315	0.315	0.000	0.000	0.000	0.000
92	A	716	ARG	1	0.862	0.949	30.084	10.513	10.513	0.000	0.000	0.000	0.000
93	A	717	LYS	1	0.904	0.972	29.848	9.992	9.992	0.000	0.000	0.000	0.000
94	A	718	PRO	0	0.058	0.033	25.110	0.104	0.104	0.000	0.000	0.000	0.000
95	A	719	PHE	0	-0.009	-0.004	25.603	0.548	0.548	0.000	0.000	0.000	0.000
96	A	720	ASN	0	-0.034	-0.031	26.637	-0.337	-0.337	0.000	0.000	0.000	0.000
97	A	721	PRO	0	0.027	0.019	24.522	0.085	0.085	0.000	0.000	0.000	0.000
98	A	722	LEU	0	0.004	-0.010	26.044	0.581	0.581	0.000	0.000	0.000	0.000
99	A	723	LEU	0	-0.060	-0.041	26.723	-0.290	-0.290	0.000	0.000	0.000	0.000
100	A	724	ALA	0	0.000	-0.004	25.794	0.036	0.036	0.000	0.000	0.000	0.000
101	A	725	GLU	-1	-0.752	-0.827	22.006	-13.882	-13.882	0.000	0.000	0.000	0.000
102	A	726	THR	0	0.024	-0.002	18.239	0.311	0.311	0.000	0.000	0.000	0.000
103	A	727	PHE	0	-0.012	-0.006	14.691	-0.143	-0.143	0.000	0.000	0.000	0.000
104	A	728	GLU	-1	-0.733	-0.791	10.232	-27.582	-27.582	0.000	0.000	0.000	0.000
105	A	729	LEU	0	0.009	-0.005	10.902	-0.670	-0.670	0.000	0.000	0.000	0.000
106	A	730	ILE	0	0.046	0.023	6.250	1.189	1.189	0.000	0.000	0.000	0.000
107	A	731	ARG	1	0.751	0.844	7.703	25.964	25.964	0.000	0.000	0.000	0.000
108	A	732	GLU	-1	-0.850	-0.934	2.747	-46.768	-45.276	0.350	-0.443	-1.400	-0.002
109	A	733	ASP	-1	-0.829	-0.876	5.826	-30.752	-30.752	0.000	0.000	0.000	0.000
110	A	734	MET	0	-0.061	-0.028	7.271	3.909	3.909	0.000	0.000	0.000	0.000
111	A	735	GLY	0	0.011	0.016	8.181	2.517	2.517	0.000	0.000	0.000	0.000
112	A	736	PHE	0	-0.011	-0.014	9.156	1.790	1.790	0.000	0.000	0.000	0.000
113	A	737	ARG	1	0.848	0.935	10.073	20.138	20.138	0.000	0.000	0.000	0.000
114	A	738	LEU	0	-0.024	0.003	11.734	1.892	1.892	0.000	0.000	0.000	0.000
115	A	739	ILE	0	-0.031	-0.007	14.205	-1.132	-1.132	0.000	0.000	0.000	0.000
116	A	740	SER	0	-0.009	-0.011	16.717	1.054	1.054	0.000	0.000	0.000	0.000
117	A	741	GLU	-1	-0.744	-0.879	19.914	-13.712	-13.712	0.000	0.000	0.000	0.000
118	A	742	LYS	1	0.840	0.963	22.684	11.162	11.162	0.000	0.000	0.000	0.000
119	A	743	VAL	0	0.025	0.006	26.057	0.104	0.104	0.000	0.000	0.000	0.000
120	A	744	SER	0	-0.002	-0.004	28.421	0.470	0.470	0.000	0.000	0.000	0.000
121	A	745	HIS	0	0.020	-0.001	31.164	-0.375	-0.375	0.000	0.000	0.000	0.000
122	A	746	ARG	1	0.863	0.954	33.113	8.273	8.273	0.000	0.000	0.000	0.000
123	A	747	PRO	0	0.046	0.013	35.671	0.179	0.179	0.000	0.000	0.000	0.000
124	A	748	PRO	0	0.014	0.002	31.106	-0.116	-0.116	0.000	0.000	0.000	0.000
125	A	749	VAL	0	0.007	0.016	29.473	0.112	0.112	0.000	0.000	0.000	0.000
126	A	750	PHE	0	-0.016	-0.019	25.003	-0.145	-0.145	0.000	0.000	0.000	0.000
127	A	751	ALA	0	0.010	0.024	24.704	0.265	0.265	0.000	0.000	0.000	0.000
128	A	752	PHE	0	0.000	-0.013	19.942	-0.532	-0.532	0.000	0.000	0.000	0.000
129	A	753	PHE	0	-0.015	-0.009	18.401	0.676	0.676	0.000	0.000	0.000	0.000
130	A	754	ALA	0	-0.009	0.001	16.490	-1.066	-1.066	0.000	0.000	0.000	0.000
131	A	755	GLU	-1	-0.865	-0.947	14.524	-17.729	-17.729	0.000	0.000	0.000	0.000
132	A	756	HIS	0	0.081	0.065	12.185	-1.249	-1.249	0.000	0.000	0.000	0.000
133	A	757	LEU	0	-0.015	-0.006	12.307	0.840	0.840	0.000	0.000	0.000	0.000
134	A	758	ASP	-1	-0.845	-0.950	14.099	-15.909	-15.909	0.000	0.000	0.000	0.000
135	A	759	TRP	0	-0.026	-0.019	15.288	1.104	1.104	0.000	0.000	0.000	0.000
136	A	760	GLU	-1	-0.934	-0.973	17.407	-15.334	-15.334	0.000	0.000	0.000	0.000
137	A	761	CYS	0	-0.041	-0.022	19.599	0.978	0.978	0.000	0.000	0.000	0.000
138	A	762	SER	0	-0.008	0.012	21.168	-0.389	-0.389	0.000	0.000	0.000	0.000
139	A	763	TYR	0	0.035	0.004	23.822	0.270	0.270	0.000	0.000	0.000	0.000
140	A	764	THR	0	0.040	0.034	25.558	-0.361	-0.361	0.000	0.000	0.000	0.000
141	A	765	VAL	0	0.000	-0.005	26.729	0.336	0.336	0.000	0.000	0.000	0.000
142	A	766	THR	0	-0.005	-0.011	29.481	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	767	PRO	0	-0.021	-0.002	29.658	0.236	0.236	0.000	0.000	0.000	0.000
144	A	768	SER	0	-0.037	-0.009	32.387	0.213	0.213	0.000	0.000	0.000	0.000
145	A	769	GLN	0	0.044	-0.009	36.008	-0.126	-0.126	0.000	0.000	0.000	0.000
146	A	770	LYS	1	0.966	0.978	38.310	7.749	7.749	0.000	0.000	0.000	0.000
147	A	771	PHE	0	-0.007	0.004	42.027	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	772	TRP	0	0.050	0.020	43.918	0.099	0.099	0.000	0.000	0.000	0.000
149	A	773	GLY	0	-0.007	0.006	46.470	0.168	0.168	0.000	0.000	0.000	0.000
150	A	774	LYS	1	0.910	0.950	46.724	6.961	6.961	0.000	0.000	0.000	0.000
151	A	775	SER	0	-0.016	-0.009	42.394	-0.125	-0.125	0.000	0.000	0.000	0.000
152	A	776	ILE	0	-0.021	-0.005	38.871	0.152	0.152	0.000	0.000	0.000	0.000
153	A	777	GLU	-1	-0.821	-0.902	39.109	-8.087	-8.087	0.000	0.000	0.000	0.000
154	A	778	LEU	0	-0.065	-0.047	33.292	0.002	0.002	0.000	0.000	0.000	0.000
155	A	779	ASN	0	0.028	0.021	34.498	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	780	ASN	0	0.033	0.020	28.212	0.163	0.163	0.000	0.000	0.000	0.000
157	A	781	GLU	-1	-0.968	-0.983	32.030	-8.629	-8.629	0.000	0.000	0.000	0.000
158	A	782	GLY	0	0.080	0.022	31.295	-0.194	-0.194	0.000	0.000	0.000	0.000
159	A	783	ILE	0	-0.039	-0.015	30.710	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	784	LEU	0	-0.049	-0.016	25.012	-0.317	-0.317	0.000	0.000	0.000	0.000
161	A	785	ARG	1	0.849	0.928	26.697	10.455	10.455	0.000	0.000	0.000	0.000
162	A	786	LEU	0	0.020	0.012	21.589	-0.576	-0.576	0.000	0.000	0.000	0.000
163	A	787	LYS	1	0.977	0.987	23.126	12.907	12.907	0.000	0.000	0.000	0.000
164	A	788	PHE	0	0.015	0.007	21.821	-0.790	-0.790	0.000	0.000	0.000	0.000
165	A	789	LYS	1	0.799	0.892	16.287	17.557	17.557	0.000	0.000	0.000	0.000
166	A	790	THR	0	0.038	0.029	19.750	0.219	0.219	0.000	0.000	0.000	0.000
167	A	791	THR	0	0.007	-0.014	21.976	0.285	0.285	0.000	0.000	0.000	0.000
168	A	792	GLY	0	-0.015	-0.005	24.800	0.415	0.415	0.000	0.000	0.000	0.000
169	A	793	GLU	-1	-0.893	-0.915	26.501	-10.023	-10.023	0.000	0.000	0.000	0.000
170	A	794	LEU	0	-0.004	-0.011	26.394	-0.515	-0.515	0.000	0.000	0.000	0.000
171	A	795	PHE	0	0.046	0.010	26.053	0.332	0.332	0.000	0.000	0.000	0.000
172	A	796	GLU	-1	-0.895	-0.947	28.269	-10.032	-10.032	0.000	0.000	0.000	0.000
173	A	797	TRP	0	0.031	0.003	24.787	0.219	0.219	0.000	0.000	0.000	0.000
174	A	798	THR	0	0.019	0.028	30.721	-0.232	-0.232	0.000	0.000	0.000	0.000
175	A	799	GLN	0	-0.014	-0.003	26.193	0.411	0.411	0.000	0.000	0.000	0.000
176	A	800	PRO	0	0.012	0.018	30.980	0.240	0.240	0.000	0.000	0.000	0.000
177	A	801	THR	0	0.008	-0.005	33.761	-0.142	-0.142	0.000	0.000	0.000	0.000
178	A	802	THR	0	-0.017	-0.009	32.648	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	803	ILE	0	-0.021	0.000	35.991	0.195	0.195	0.000	0.000	0.000	0.000
180	A	804	LEU	0	-0.033	-0.002	35.641	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	805	LYS	1	0.879	0.922	38.196	7.922	7.922	0.000	0.000	0.000	0.000
182	A	806	ASN	0	-0.060	-0.036	40.401	0.022	0.022	0.000	0.000	0.000	0.000
183	A	807	LEU	0	0.012	0.004	39.742	-0.065	-0.065	0.000	0.000	0.000	0.000
184	A	808	ILE	0	-0.047	-0.025	42.825	0.018	0.018	0.000	0.000	0.000	0.000
185	A	809	ALA	0	0.029	0.011	45.681	0.037	0.037	0.000	0.000	0.000	0.000
186	A	810	GLY	0	0.014	0.016	44.301	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	811	GLU	-1	-0.921	-0.969	37.374	-8.743	-8.743	0.000	0.000	0.000	0.000
188	A	812	ARG	1	0.920	0.953	35.881	8.890	8.890	0.000	0.000	0.000	0.000
189	A	813	TYR	0	-0.009	-0.002	35.945	-0.164	-0.164	0.000	0.000	0.000	0.000
190	A	814	MET	0	0.015	0.013	32.081	0.155	0.155	0.000	0.000	0.000	0.000
191	A	815	GLU	-1	-0.800	-0.895	35.452	-8.137	-8.137	0.000	0.000	0.000	0.000
192	A	816	PRO	0	0.010	0.026	34.150	0.114	0.114	0.000	0.000	0.000	0.000
193	A	817	VAL	0	-0.037	-0.026	36.149	0.255	0.255	0.000	0.000	0.000	0.000
194	A	818	ASN	0	-0.019	-0.008	38.694	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	819	GLU	-1	-0.853	-0.935	38.374	-7.604	-7.604	0.000	0.000	0.000	0.000
196	A	820	PHE	0	-0.035	-0.022	31.075	-0.049	-0.049	0.000	0.000	0.000	0.000
197	A	821	GLU	-1	-0.834	-0.934	35.596	-7.997	-7.997	0.000	0.000	0.000	0.000
198	A	822	VAL	0	-0.044	-0.007	29.615	-0.208	-0.208	0.000	0.000	0.000	0.000
199	A	823	HIS	0	0.018	-0.001	32.648	0.201	0.201	0.000	0.000	0.000	0.000
200	A	824	SER	0	0.022	-0.012	30.983	-0.270	-0.270	0.000	0.000	0.000	0.000
201	A	825	SER	0	0.013	0.007	31.369	0.181	0.181	0.000	0.000	0.000	0.000
202	A	826	LYS	1	0.851	0.924	30.866	9.749	9.749	0.000	0.000	0.000	0.000
203	A	827	GLY	0	0.008	0.001	34.445	0.229	0.229	0.000	0.000	0.000	0.000
204	A	828	ASP	-1	-0.831	-0.887	33.408	-8.734	-8.734	0.000	0.000	0.000	0.000
205	A	829	LYS	1	0.951	0.991	35.080	7.866	7.866	0.000	0.000	0.000	0.000
206	A	830	SER	0	-0.031	-0.025	32.469	0.198	0.198	0.000	0.000	0.000	0.000
207	A	831	HIS	0	-0.078	-0.039	35.070	-0.146	-0.146	0.000	0.000	0.000	0.000
208	A	832	ILE	0	0.019	0.016	32.743	0.005	0.005	0.000	0.000	0.000	0.000
209	A	833	LEU	0	0.028	0.013	36.264	0.102	0.102	0.000	0.000	0.000	0.000
210	A	834	PHE	0	-0.015	-0.024	33.287	-0.150	-0.150	0.000	0.000	0.000	0.000
211	A	835	ASP	-1	-0.874	-0.924	38.759	-7.726	-7.726	0.000	0.000	0.000	0.000
212	A	836	LYS	1	0.951	0.988	41.359	6.872	6.872	0.000	0.000	0.000	0.000
213	A	837	ALA	0	0.022	0.007	42.634	0.117	0.117	0.000	0.000	0.000	0.000
214	A	838	GLY	0	-0.058	-0.056	44.075	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	839	MET	0	-0.060	-0.033	46.520	0.131	0.131	0.000	0.000	0.000	0.000
216	A	840	PHE	0	0.046	0.026	47.974	0.072	0.072	0.000	0.000	0.000	0.000
217	A	841	SER	0	0.029	0.028	44.369	0.003	0.003	0.000	0.000	0.000	0.000
218	A	842	GLY	0	-0.015	-0.001	43.162	-0.143	-0.143	0.000	0.000	0.000	0.000
219	A	843	ARG	1	0.731	0.869	33.439	9.467	9.467	0.000	0.000	0.000	0.000
220	A	844	SER	0	0.003	-0.024	39.467	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	845	GLU	-1	-0.806	-0.923	35.354	-9.304	-9.304	0.000	0.000	0.000	0.000
222	A	846	GLY	0	-0.002	0.016	35.207	-0.298	-0.298	0.000	0.000	0.000	0.000
223	A	847	PHE	0	0.012	0.004	30.863	0.021	0.021	0.000	0.000	0.000	0.000
224	A	848	LYS	1	0.863	0.931	36.372	7.933	7.933	0.000	0.000	0.000	0.000
225	A	849	VAL	0	0.025	0.004	32.513	-0.075	-0.075	0.000	0.000	0.000	0.000
226	A	850	SER	0	-0.005	0.008	35.801	0.145	0.145	0.000	0.000	0.000	0.000
227	A	851	ILE	0	-0.003	-0.004	32.363	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	852	ILE	0	-0.048	-0.049	36.164	0.274	0.274	0.000	0.000	0.000	0.000
229	A	853	PRO	0	0.039	0.036	36.433	-0.075	-0.075	0.000	0.000	0.000	0.000
230	A	854	PRO	0	-0.029	0.005	36.925	0.244	0.244	0.000	0.000	0.000	0.000
231	A	855	PRO	0	0.023	0.025	39.987	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	856	SER	0	-0.006	-0.021	42.109	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	857	SER	0	-0.057	-0.034	37.270	-0.132	-0.132	0.000	0.000	0.000	0.000
234	A	858	ASN	0	0.006	-0.015	34.384	0.064	0.064	0.000	0.000	0.000	0.000
235	A	859	ARG	1	0.846	0.906	32.249	8.801	8.801	0.000	0.000	0.000	0.000
236	A	860	LYN	0	0.081	0.025	36.201	0.160	0.160	0.000	0.000	0.000	0.000
237	A	861	LYS	1	0.891	0.951	36.775	6.920	6.920	0.000	0.000	0.000	0.000
238	A	862	GLU	-1	-0.917	-0.941	33.204	-9.005	-9.005	0.000	0.000	0.000	0.000
239	A	863	THR	0	-0.011	-0.010	36.646	0.092	0.092	0.000	0.000	0.000	0.000
240	A	864	LEU	0	-0.018	0.003	30.445	-0.133	-0.133	0.000	0.000	0.000	0.000
241	A	865	ALA	0	0.007	-0.002	33.865	0.225	0.225	0.000	0.000	0.000	0.000
242	A	866	GLY	0	0.043	0.025	32.631	-0.219	-0.219	0.000	0.000	0.000	0.000
243	A	867	LYS	1	0.966	0.981	32.376	8.933	8.933	0.000	0.000	0.000	0.000
244	A	868	TRP	0	0.021	0.016	30.362	-0.409	-0.409	0.000	0.000	0.000	0.000
245	A	869	THR	0	-0.084	-0.070	29.322	-0.461	-0.461	0.000	0.000	0.000	0.000
246	A	870	GLN	0	-0.058	-0.044	28.297	-0.449	-0.449	0.000	0.000	0.000	0.000
247	A	871	SER	0	0.062	0.048	27.629	-0.282	-0.282	0.000	0.000	0.000	0.000
248	A	872	LEU	0	-0.018	0.006	28.201	0.345	0.345	0.000	0.000	0.000	0.000
249	A	873	ALA	0	0.052	0.029	28.700	-0.324	-0.324	0.000	0.000	0.000	0.000
250	A	874	ASN	0	0.047	0.023	31.035	0.449	0.449	0.000	0.000	0.000	0.000
251	A	875	GLU	-1	-0.833	-0.933	32.752	-7.870	-7.870	0.000	0.000	0.000	0.000
252	A	876	THR	0	-0.048	-0.012	36.127	0.243	0.243	0.000	0.000	0.000	0.000
253	A	877	THR	0	0.005	-0.015	32.001	0.111	0.111	0.000	0.000	0.000	0.000
254	A	878	HIS	0	-0.060	-0.028	33.997	0.161	0.161	0.000	0.000	0.000	0.000
255	A	879	GLU	-1	-0.945	-0.962	27.454	-10.595	-10.595	0.000	0.000	0.000	0.000
256	A	880	THR	0	-0.012	-0.004	25.866	0.070	0.070	0.000	0.000	0.000	0.000
257	A	881	ILE	0	-0.051	-0.023	25.513	-0.271	-0.271	0.000	0.000	0.000	0.000
258	A	882	TRP	0	-0.053	-0.047	22.290	-0.308	-0.308	0.000	0.000	0.000	0.000
259	A	883	GLU	-1	-0.916	-0.964	23.340	-11.409	-11.409	0.000	0.000	0.000	0.000
260	A	884	VAL	0	-0.070	-0.022	22.878	-0.588	-0.588	0.000	0.000	0.000	0.000
261	A	885	GLY	0	0.051	0.033	20.639	-0.124	-0.124	0.000	0.000	0.000	0.000
262	A	886	ASP	-1	-0.902	-0.953	20.152	-14.552	-14.552	0.000	0.000	0.000	0.000
263	A	887	LEU	0	-0.065	-0.038	21.117	-0.455	-0.455	0.000	0.000	0.000	0.000
264	A	888	VAL	0	-0.027	0.001	20.113	-0.276	-0.276	0.000	0.000	0.000	0.000
265	A	889	SER	0	0.050	0.019	22.330	0.812	0.812	0.000	0.000	0.000	0.000
266	A	890	ASN	0	-0.015	-0.011	24.789	0.363	0.363	0.000	0.000	0.000	0.000
267	A	891	PRO	0	0.099	0.046	26.314	0.100	0.100	0.000	0.000	0.000	0.000
268	A	892	LYS	1	0.984	1.001	27.528	9.007	9.007	0.000	0.000	0.000	0.000
269	A	893	LYS	1	0.880	0.935	29.398	10.047	10.047	0.000	0.000	0.000	0.000
270	A	894	LYS	1	0.910	0.970	23.721	12.636	12.636	0.000	0.000	0.000	0.000
271	A	895	TYR	0	0.017	-0.013	25.540	-0.305	-0.305	0.000	0.000	0.000	0.000
272	A	896	GLY	0	0.011	0.010	27.455	0.063	0.063	0.000	0.000	0.000	0.000
273	A	897	PHE	0	-0.007	-0.001	21.214	-0.110	-0.110	0.000	0.000	0.000	0.000
274	A	898	THR	0	0.086	0.051	20.213	-0.079	-0.079	0.000	0.000	0.000	0.000
275	A	899	LYS	1	0.946	0.958	16.668	16.601	16.601	0.000	0.000	0.000	0.000
276	A	900	PHE	0	0.004	0.004	13.778	-1.301	-1.301	0.000	0.000	0.000	0.000
277	A	901	THR	0	0.003	-0.029	16.342	-0.721	-0.721	0.000	0.000	0.000	0.000
278	A	902	ALA	0	-0.016	-0.002	18.104	-0.163	-0.163	0.000	0.000	0.000	0.000
279	A	903	ASN	0	-0.010	-0.007	12.583	-0.536	-0.536	0.000	0.000	0.000	0.000
280	A	904	LEU	0	-0.034	0.009	13.198	-1.558	-1.558	0.000	0.000	0.000	0.000
281	A	905	ASN	0	0.037	0.011	14.585	-1.164	-1.164	0.000	0.000	0.000	0.000
282	A	906	GLU	-1	-0.848	-0.916	11.348	-25.843	-25.843	0.000	0.000	0.000	0.000
283	A	907	ILE	0	-0.026	-0.003	11.156	-1.154	-1.154	0.000	0.000	0.000	0.000
284	A	908	THR	0	-0.009	-0.014	6.670	-2.687	-2.687	0.000	0.000	0.000	0.000
285	A	909	GLU	-1	-0.939	-0.991	3.052	-68.635	-66.816	0.046	-1.007	-0.857	-0.010
286	A	910	ILE	0	-0.023	-0.005	2.808	-4.100	-3.420	0.058	-0.185	-0.553	-0.002
287	A	911	GLU	-1	-0.781	-0.887	5.012	-31.846	-31.812	-0.001	-0.001	-0.032	0.000
288	A	912	LYS	1	0.961	0.976	8.678	28.740	28.740	0.000	0.000	0.000	0.000
289	A	913	GLY	0	-0.033	-0.014	10.194	-1.077	-1.077	0.000	0.000	0.000	0.000
290	A	914	ASN	0	-0.025	-0.016	7.961	3.731	3.731	0.000	0.000	0.000	0.000
291	A	915	LEU	0	-0.036	-0.009	11.859	0.594	0.594	0.000	0.000	0.000	0.000
292	A	916	PRO	0	0.003	0.031	14.084	0.803	0.803	0.000	0.000	0.000	0.000
293	A	917	PRO	0	-0.008	-0.039	17.690	-0.259	-0.259	0.000	0.000	0.000	0.000
294	A	918	THR	0	0.003	-0.014	20.137	0.326	0.326	0.000	0.000	0.000	0.000
295	A	919	ASP	-1	-0.780	-0.880	15.398	-20.034	-20.034	0.000	0.000	0.000	0.000
296	A	920	SER	0	0.039	-0.018	18.050	0.278	0.278	0.000	0.000	0.000	0.000
297	A	921	ARG	1	0.790	0.909	11.487	24.825	24.825	0.000	0.000	0.000	0.000
298	A	922	LEU	0	-0.058	-0.022	16.294	0.008	0.008	0.000	0.000	0.000	0.000
299	A	923	ARG	1	0.726	0.841	19.243	13.163	13.163	0.000	0.000	0.000	0.000
300	A	924	PRO	0	0.023	0.014	22.523	-0.215	-0.215	0.000	0.000	0.000	0.000
301	A	925	ASP	-1	-0.754	-0.860	24.676	-11.843	-11.843	0.000	0.000	0.000	0.000
302	A	926	ILE	0	-0.036	-0.021	21.700	0.146	0.146	0.000	0.000	0.000	0.000
303	A	927	ARG	1	0.839	0.918	16.470	17.381	17.381	0.000	0.000	0.000	0.000
304	A	928	ALA	0	0.047	0.024	22.547	0.036	0.036	0.000	0.000	0.000	0.000
305	A	929	TYR	0	-0.073	-0.056	25.932	0.426	0.426	0.000	0.000	0.000	0.000
306	A	930	GLU	-1	-0.817	-0.899	19.407	-16.703	-16.703	0.000	0.000	0.000	0.000
307	A	931	GLU	-1	-0.977	-0.987	20.962	-14.650	-14.650	0.000	0.000	0.000	0.000
308	A	932	GLY	0	0.009	0.007	24.566	0.358	0.358	0.000	0.000	0.000	0.000
309	A	933	ASN	0	-0.049	-0.023	27.011	0.175	0.175	0.000	0.000	0.000	0.000
310	A	934	VAL	0	0.030	-0.010	29.760	-0.069	-0.069	0.000	0.000	0.000	0.000
311	A	935	ASP	-1	-0.878	-0.931	32.064	-8.859	-8.859	0.000	0.000	0.000	0.000
312	A	936	LYS	1	0.971	0.972	30.255	9.946	9.946	0.000	0.000	0.000	0.000
313	A	937	ALA	0	0.012	0.021	29.036	-0.073	-0.073	0.000	0.000	0.000	0.000
314	A	938	GLU	-1	-0.841	-0.925	30.171	-9.168	-9.168	0.000	0.000	0.000	0.000
315	A	939	GLU	-1	-0.951	-0.973	33.512	-8.956	-8.956	0.000	0.000	0.000	0.000
316	A	940	TRP	0	0.002	-0.017	28.920	0.045	0.045	0.000	0.000	0.000	0.000
317	A	941	LYS	1	0.867	0.940	30.464	9.881	9.881	0.000	0.000	0.000	0.000
318	A	942	LEU	0	-0.019	-0.005	31.361	0.110	0.110	0.000	0.000	0.000	0.000
319	A	943	LYS	1	0.928	0.977	32.088	9.192	9.192	0.000	0.000	0.000	0.000
320	A	944	LEU	0	0.022	0.002	26.405	0.105	0.105	0.000	0.000	0.000	0.000
321	A	945	GLU	-1	-0.944	-0.974	31.083	-10.080	-10.080	0.000	0.000	0.000	0.000
322	A	946	GLN	0	-0.129	-0.084	33.605	0.082	0.082	0.000	0.000	0.000	0.000
323	A	947	LEU	0	0.024	0.009	31.119	0.177	0.177	0.000	0.000	0.000	0.000
324	A	948	GLN	0	0.035	0.025	30.927	-0.160	-0.160	0.000	0.000	0.000	0.000
325	A	949	ARG	1	0.895	0.951	33.626	7.986	7.986	0.000	0.000	0.000	0.000
326	A	950	GLU	-1	-0.847	-0.900	37.122	-7.716	-7.716	0.000	0.000	0.000	0.000
327	A	951	ARG	1	0.887	0.952	30.088	10.408	10.408	0.000	0.000	0.000	0.000
328	A	952	ARG	1	0.887	0.940	35.300	8.911	8.911	0.000	0.000	0.000	0.000
329	A	953	ASN	0	-0.078	-0.053	37.698	0.210	0.210	0.000	0.000	0.000	0.000
330	A	954	LYS	1	0.961	0.996	38.821	8.317	8.317	0.000	0.000	0.000	0.000
331	A	955	GLY	0	0.000	0.010	39.968	0.097	0.097	0.000	0.000	0.000	0.000
332	A	956	GLN	0	-0.062	-0.036	36.255	-0.056	-0.056	0.000	0.000	0.000	0.000
333	A	957	ASP	-1	-0.821	-0.911	33.828	-9.431	-9.431	0.000	0.000	0.000	0.000
334	A	958	VAL	0	-0.049	-0.023	27.690	0.021	0.021	0.000	0.000	0.000	0.000
335	A	959	GLU	-1	-0.913	-0.954	30.377	-9.636	-9.636	0.000	0.000	0.000	0.000
336	A	960	PRO	0	-0.036	-0.016	26.647	-0.404	-0.404	0.000	0.000	0.000	0.000
337	A	961	LYS	1	0.867	0.913	23.454	12.039	12.039	0.000	0.000	0.000	0.000
338	A	962	TYR	0	0.005	-0.008	20.670	-0.232	-0.232	0.000	0.000	0.000	0.000
339	A	963	PHE	0	-0.017	-0.001	20.783	-0.239	-0.239	0.000	0.000	0.000	0.000
340	A	964	GLU	-1	-0.906	-0.949	25.244	-10.549	-10.549	0.000	0.000	0.000	0.000
341	A	965	LYS	1	0.906	0.956	28.744	8.952	8.952	0.000	0.000	0.000	0.000
342	A	966	VAL	0	0.023	0.012	30.209	0.171	0.171	0.000	0.000	0.000	0.000
343	A	967	SER	0	0.000	-0.007	32.975	0.377	0.377	0.000	0.000	0.000	0.000
344	A	968	LYS	1	0.913	0.944	34.914	7.489	7.489	0.000	0.000	0.000	0.000
345	A	969	ASN	0	-0.018	-0.014	34.078	0.008	0.008	0.000	0.000	0.000	0.000
346	A	970	GLU	-1	-0.824	-0.914	30.696	-10.301	-10.301	0.000	0.000	0.000	0.000
347	A	971	TRP	0	0.001	-0.007	27.713	0.218	0.218	0.000	0.000	0.000	0.000
348	A	972	LYS	1	0.966	0.981	25.646	11.516	11.516	0.000	0.000	0.000	0.000
349	A	973	TYR	0	0.054	0.030	17.622	-0.239	-0.239	0.000	0.000	0.000	0.000
350	A	974	ILE	0	-0.003	0.011	23.027	0.263	0.263	0.000	0.000	0.000	0.000
351	A	975	THR	0	-0.019	-0.018	21.174	-0.604	-0.604	0.000	0.000	0.000	0.000
352	A	976	GLY	0	0.069	0.027	21.177	0.545	0.545	0.000	0.000	0.000	0.000
353	A	977	PRO	0	0.003	-0.024	20.671	-0.702	-0.702	0.000	0.000	0.000	0.000
354	A	978	LYS	1	0.866	0.927	20.802	12.657	12.657	0.000	0.000	0.000	0.000
355	A	979	SER	0	0.014	0.037	18.595	-0.254	-0.254	0.000	0.000	0.000	0.000
356	A	980	TYR	0	0.036	-0.032	13.525	0.356	0.356	0.000	0.000	0.000	0.000
357	A	981	TRP	0	0.015	-0.015	10.753	-1.557	-1.557	0.000	0.000	0.000	0.000
358	A	982	GLU	-1	-0.981	-0.977	13.751	-18.973	-18.973	0.000	0.000	0.000	0.000
359	A	983	ARG	1	0.747	0.854	16.066	13.857	13.857	0.000	0.000	0.000	0.000
360	A	984	ARG	1	0.793	0.860	7.860	31.357	31.357	0.000	0.000	0.000	0.000
361	A	985	LYS	1	0.881	0.951	11.464	20.199	20.199	0.000	0.000	0.000	0.000
362	A	986	LYS	1	0.928	0.957	12.856	15.392	15.392	0.000	0.000	0.000	0.000
363	A	987	HIS	0	0.006	0.023	11.911	2.224	2.224	0.000	0.000	0.000	0.000
364	A	988	ASP	-1	-0.871	-0.910	16.315	-13.148	-13.148	0.000	0.000	0.000	0.000
365	A	989	TRP	0	0.040	-0.002	14.781	0.667	0.667	0.000	0.000	0.000	0.000
366	A	990	SER	0	0.007	-0.001	21.026	0.392	0.392	0.000	0.000	0.000	0.000
367	A	991	ASP	-1	-0.837	-0.883	24.339	-12.387	-12.387	0.000	0.000	0.000	0.000
368	A	992	ILE	0	-0.057	-0.014	21.576	0.313	0.313	0.000	0.000	0.000	0.000
369	A	993	SER	0	-0.024	-0.012	24.687	-0.155	-0.155	0.000	0.000	0.000	0.000
370	A	994	GLN	0	0.060	0.020	22.644	-0.400	-0.400	0.000	0.000	0.000	0.000
371	A	995	LEU	0	-0.020	-0.005	24.661	0.561	0.561	0.000	0.000	0.000	0.000
372	A	996	TRP	0	0.042	0.013	21.595	0.716	0.716	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:625:LYS)