FMO DATABASE

FMODB ID: NNQMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6714625.13991
FMO2-HF: Nuclear repulsion	6566244.266119
FMO2-HF: Total energy	-148380.873791
FMO2-MP2: Total energy	-148822.934312

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.
-116.684	-112.641	23.314	-14.929	-12.428	-0.15

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 : 0.877 / q_NPA : 0.926

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	0.023	0.004	2.033	-34.636	-29.150	4.935	-5.284	-5.136	-0.043
4	A	628	THR	0	0.010	0.015	4.377	8.227	8.336	-0.001	-0.037	-0.070	0.000
5	A	629	ARG	1	0.836	0.922	7.690	33.740	33.740	0.000	0.000	0.000	0.000
6	A	630	ARG	1	0.784	0.847	10.494	20.513	20.513	0.000	0.000	0.000	0.000
7	A	631	ASN	0	-0.069	-0.029	12.484	1.575	1.575	0.000	0.000	0.000	0.000
8	A	632	ASP	-1	-0.766	-0.909	15.893	-13.811	-13.811	0.000	0.000	0.000	0.000
9	A	633	ILE	0	-0.089	-0.035	18.120	-0.823	-0.823	0.000	0.000	0.000	0.000
10	A	634	PRO	0	0.036	0.017	20.769	0.433	0.433	0.000	0.000	0.000	0.000
11	A	635	GLU	-1	-0.821	-0.900	23.836	-11.125	-11.125	0.000	0.000	0.000	0.000
12	A	636	ALA	0	-0.032	-0.019	27.138	0.021	0.021	0.000	0.000	0.000	0.000
13	A	637	ALA	0	0.036	0.029	28.988	0.244	0.244	0.000	0.000	0.000	0.000
14	A	638	ALA	0	-0.001	0.003	31.055	0.357	0.357	0.000	0.000	0.000	0.000
15	A	639	SER	0	-0.001	0.003	33.508	-0.145	-0.145	0.000	0.000	0.000	0.000
16	A	640	PRO	0	-0.032	-0.024	34.510	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	641	PRO	0	0.015	0.034	35.473	0.297	0.297	0.000	0.000	0.000	0.000
18	A	642	SER	0	0.011	-0.005	38.175	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	643	LEU	0	0.059	0.019	37.395	0.089	0.089	0.000	0.000	0.000	0.000
20	A	644	LEU	0	0.049	0.021	40.052	0.127	0.127	0.000	0.000	0.000	0.000
21	A	645	SER	0	-0.006	0.000	43.301	0.232	0.232	0.000	0.000	0.000	0.000
22	A	646	PHE	0	0.039	0.002	40.341	0.150	0.150	0.000	0.000	0.000	0.000
23	A	647	LEU	0	0.022	0.024	41.173	0.082	0.082	0.000	0.000	0.000	0.000
24	A	648	ARG	1	0.928	0.957	44.468	6.709	6.709	0.000	0.000	0.000	0.000
25	A	649	LYS	1	0.902	0.956	45.959	7.092	7.092	0.000	0.000	0.000	0.000
26	A	650	ASN	0	-0.058	-0.029	43.954	0.045	0.045	0.000	0.000	0.000	0.000
27	A	651	VAL	0	0.015	0.008	45.810	-0.103	-0.103	0.000	0.000	0.000	0.000
28	A	652	GLY	0	0.046	0.026	46.508	0.147	0.147	0.000	0.000	0.000	0.000
29	A	653	LYS	1	0.836	0.929	41.685	7.536	7.536	0.000	0.000	0.000	0.000
30	A	654	ASP	-1	-0.795	-0.922	40.237	-7.936	-7.936	0.000	0.000	0.000	0.000
31	A	655	LEU	0	0.012	-0.016	33.941	-0.203	-0.203	0.000	0.000	0.000	0.000
32	A	656	SER	0	-0.015	0.037	34.795	-0.029	-0.029	0.000	0.000	0.000	0.000
33	A	657	SER	0	-0.049	-0.027	35.668	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	658	ILE	0	-0.090	-0.045	38.380	0.174	0.174	0.000	0.000	0.000	0.000
35	A	659	ALA	0	0.024	0.016	37.616	-0.246	-0.246	0.000	0.000	0.000	0.000
36	A	660	MET	0	-0.033	-0.013	35.361	0.251	0.251	0.000	0.000	0.000	0.000
37	A	661	PRO	0	0.045	0.038	35.747	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	662	VAL	0	0.010	-0.019	30.204	-0.161	-0.161	0.000	0.000	0.000	0.000
39	A	663	THR	0	0.035	0.020	31.516	-0.258	-0.258	0.000	0.000	0.000	0.000
40	A	664	SER	0	-0.067	-0.044	33.478	0.094	0.094	0.000	0.000	0.000	0.000
41	A	665	ASN	0	-0.065	-0.042	28.685	0.236	0.236	0.000	0.000	0.000	0.000
42	A	666	GLU	-1	-0.753	-0.837	25.667	-12.199	-12.199	0.000	0.000	0.000	0.000
43	A	667	PRO	0	-0.019	-0.017	22.691	0.115	0.115	0.000	0.000	0.000	0.000
44	A	668	ILE	0	0.032	0.027	20.119	-0.684	-0.684	0.000	0.000	0.000	0.000
45	A	669	SER	0	0.017	-0.003	21.741	0.835	0.835	0.000	0.000	0.000	0.000
46	A	670	ILE	0	-0.003	-0.019	23.284	-0.229	-0.229	0.000	0.000	0.000	0.000
47	A	671	LEU	0	-0.006	0.012	21.165	0.073	0.073	0.000	0.000	0.000	0.000
48	A	672	GLN	0	0.009	0.024	17.098	0.371	0.371	0.000	0.000	0.000	0.000
49	A	673	LEU	0	0.022	0.012	20.213	-0.247	-0.247	0.000	0.000	0.000	0.000
50	A	674	ILE	0	-0.013	-0.004	22.893	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	675	SER	0	0.015	0.007	17.703	-0.227	-0.227	0.000	0.000	0.000	0.000
52	A	676	GLU	-1	-0.760	-0.844	18.797	-15.181	-15.181	0.000	0.000	0.000	0.000
53	A	677	THR	0	-0.093	-0.057	20.507	0.384	0.384	0.000	0.000	0.000	0.000
54	A	678	PHE	0	-0.026	-0.032	17.051	0.258	0.258	0.000	0.000	0.000	0.000
55	A	679	GLU	-1	-0.806	-0.854	16.937	-16.539	-16.539	0.000	0.000	0.000	0.000
56	A	680	TYR	0	0.015	-0.034	17.092	-0.508	-0.508	0.000	0.000	0.000	0.000
57	A	681	ALA	0	0.041	0.020	15.261	0.676	0.676	0.000	0.000	0.000	0.000
58	A	682	PRO	0	0.023	0.002	13.706	0.522	0.522	0.000	0.000	0.000	0.000
59	A	683	LEU	0	-0.049	-0.007	16.045	0.498	0.498	0.000	0.000	0.000	0.000
60	A	684	LEU	0	0.002	0.007	18.396	0.702	0.702	0.000	0.000	0.000	0.000
61	A	685	THR	0	0.016	0.013	13.953	0.392	0.392	0.000	0.000	0.000	0.000
62	A	686	LYS	1	0.962	0.991	17.177	14.511	14.511	0.000	0.000	0.000	0.000
63	A	687	ALA	0	0.014	0.012	19.330	0.574	0.574	0.000	0.000	0.000	0.000
64	A	688	THR	0	-0.105	-0.053	18.978	0.384	0.384	0.000	0.000	0.000	0.000
65	A	689	GLN	0	-0.033	-0.021	15.634	0.278	0.278	0.000	0.000	0.000	0.000
66	A	690	ARG	1	0.755	0.871	21.471	10.843	10.843	0.000	0.000	0.000	0.000
67	A	691	PRO	0	-0.001	0.002	24.753	0.038	0.038	0.000	0.000	0.000	0.000
68	A	692	ASP	-1	-0.759	-0.859	28.162	-9.884	-9.884	0.000	0.000	0.000	0.000
69	A	693	PRO	0	0.038	0.025	25.612	-0.123	-0.123	0.000	0.000	0.000	0.000
70	A	694	ILE	0	0.015	-0.001	26.496	-0.302	-0.302	0.000	0.000	0.000	0.000
71	A	695	THR	0	-0.012	0.008	28.158	-0.163	-0.163	0.000	0.000	0.000	0.000
72	A	696	PHE	0	0.043	0.008	23.189	-0.234	-0.234	0.000	0.000	0.000	0.000
73	A	697	VAL	0	-0.024	-0.005	24.420	-0.400	-0.400	0.000	0.000	0.000	0.000
74	A	698	SER	0	-0.001	-0.008	25.771	0.035	0.035	0.000	0.000	0.000	0.000
75	A	699	ALA	0	0.015	0.009	25.197	0.018	0.018	0.000	0.000	0.000	0.000
76	A	700	PHE	0	-0.019	-0.013	19.927	-0.120	-0.120	0.000	0.000	0.000	0.000
77	A	701	ALA	0	-0.019	-0.001	24.256	-0.168	-0.168	0.000	0.000	0.000	0.000
78	A	702	ILE	0	-0.016	-0.006	27.232	0.122	0.122	0.000	0.000	0.000	0.000
79	A	703	SER	0	-0.037	-0.016	23.722	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	704	PHE	0	0.039	0.019	24.372	-0.098	-0.098	0.000	0.000	0.000	0.000
81	A	705	LEU	0	0.005	0.007	25.327	0.019	0.019	0.000	0.000	0.000	0.000
82	A	706	SER	0	0.007	-0.001	25.113	0.070	0.070	0.000	0.000	0.000	0.000
83	A	707	ILE	0	-0.035	0.007	23.309	0.057	0.057	0.000	0.000	0.000	0.000
84	A	708	TYR	0	-0.006	-0.012	26.107	0.102	0.102	0.000	0.000	0.000	0.000
85	A	709	ARG	1	0.895	0.944	23.362	13.344	13.344	0.000	0.000	0.000	0.000
86	A	710	ASP	-1	-0.786	-0.851	28.980	-10.178	-10.178	0.000	0.000	0.000	0.000
87	A	711	LYS	1	0.919	0.929	30.789	8.343	8.343	0.000	0.000	0.000	0.000
88	A	712	THR	0	-0.072	-0.050	30.395	0.262	0.262	0.000	0.000	0.000	0.000
89	A	713	ARG	1	0.773	0.847	23.462	13.198	13.198	0.000	0.000	0.000	0.000
90	A	714	THR	0	-0.073	-0.041	29.667	0.124	0.124	0.000	0.000	0.000	0.000
91	A	715	LEU	0	-0.060	-0.032	32.625	0.328	0.328	0.000	0.000	0.000	0.000
92	A	716	ARG	1	0.880	0.958	30.211	10.533	10.533	0.000	0.000	0.000	0.000
93	A	717	LYS	1	0.861	0.937	30.115	10.140	10.140	0.000	0.000	0.000	0.000
94	A	718	PRO	0	0.101	0.063	25.414	0.072	0.072	0.000	0.000	0.000	0.000
95	A	719	PHE	0	-0.013	-0.005	25.932	0.592	0.592	0.000	0.000	0.000	0.000
96	A	720	ASN	0	0.007	-0.004	27.054	-0.380	-0.380	0.000	0.000	0.000	0.000
97	A	721	PRO	0	0.037	0.027	24.999	0.081	0.081	0.000	0.000	0.000	0.000
98	A	722	LEU	0	0.007	-0.004	26.588	0.572	0.572	0.000	0.000	0.000	0.000
99	A	723	LEU	0	-0.070	-0.041	27.363	-0.277	-0.277	0.000	0.000	0.000	0.000
100	A	724	ALA	0	0.003	0.000	26.373	0.017	0.017	0.000	0.000	0.000	0.000
101	A	725	GLU	-1	-0.755	-0.825	22.472	-13.677	-13.677	0.000	0.000	0.000	0.000
102	A	726	THR	0	0.029	-0.005	18.862	0.322	0.322	0.000	0.000	0.000	0.000
103	A	727	PHE	0	-0.012	-0.010	15.109	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	728	GLU	-1	-0.736	-0.790	10.938	-26.180	-26.180	0.000	0.000	0.000	0.000
105	A	729	LEU	0	0.004	-0.005	11.422	-0.681	-0.681	0.000	0.000	0.000	0.000
106	A	730	ILE	0	0.034	0.017	6.739	1.197	1.197	0.000	0.000	0.000	0.000
107	A	731	ARG	1	0.770	0.854	8.099	25.287	25.287	0.000	0.000	0.000	0.000
108	A	732	GLU	-1	-0.857	-0.931	2.729	-45.812	-43.774	0.235	-0.792	-1.482	-0.004
109	A	733	ASP	-1	-0.822	-0.873	6.132	-30.297	-30.297	0.000	0.000	0.000	0.000
110	A	734	MET	0	-0.064	-0.036	7.246	3.656	3.656	0.000	0.000	0.000	0.000
111	A	735	GLY	0	0.015	0.018	8.203	2.295	2.295	0.000	0.000	0.000	0.000
112	A	736	PHE	0	-0.023	-0.020	9.179	1.751	1.751	0.000	0.000	0.000	0.000
113	A	737	ARG	1	0.809	0.889	10.406	18.626	18.626	0.000	0.000	0.000	0.000
114	A	738	LEU	0	-0.022	-0.003	12.134	1.768	1.768	0.000	0.000	0.000	0.000
115	A	739	ILE	0	-0.017	0.003	14.665	-1.005	-1.005	0.000	0.000	0.000	0.000
116	A	740	SER	0	-0.008	-0.014	17.097	0.990	0.990	0.000	0.000	0.000	0.000
117	A	741	GLU	-1	-0.744	-0.878	20.476	-13.382	-13.382	0.000	0.000	0.000	0.000
118	A	742	LYS	1	0.806	0.928	23.288	10.978	10.978	0.000	0.000	0.000	0.000
119	A	743	VAL	0	0.020	0.004	26.649	0.096	0.096	0.000	0.000	0.000	0.000
120	A	744	SER	0	0.001	-0.005	28.947	0.454	0.454	0.000	0.000	0.000	0.000
121	A	745	HIS	0	0.024	0.010	31.903	-0.324	-0.324	0.000	0.000	0.000	0.000
122	A	746	ARG	1	0.878	0.965	33.815	8.174	8.174	0.000	0.000	0.000	0.000
123	A	747	PRO	0	0.051	0.014	36.434	0.181	0.181	0.000	0.000	0.000	0.000
124	A	748	PRO	0	0.023	0.007	31.763	-0.110	-0.110	0.000	0.000	0.000	0.000
125	A	749	VAL	0	-0.005	0.017	30.038	0.114	0.114	0.000	0.000	0.000	0.000
126	A	750	PHE	0	-0.023	-0.019	25.789	-0.147	-0.147	0.000	0.000	0.000	0.000
127	A	751	ALA	0	0.011	0.023	25.129	0.261	0.261	0.000	0.000	0.000	0.000
128	A	752	PHE	0	0.013	-0.010	20.707	-0.507	-0.507	0.000	0.000	0.000	0.000
129	A	753	PHE	0	0.001	-0.009	18.956	0.681	0.681	0.000	0.000	0.000	0.000
130	A	754	ALA	0	-0.004	0.006	16.841	-0.972	-0.972	0.000	0.000	0.000	0.000
131	A	755	GLU	-1	-0.819	-0.890	14.722	-17.320	-17.320	0.000	0.000	0.000	0.000
132	A	756	HIS	0	0.072	0.053	12.105	-0.956	-0.956	0.000	0.000	0.000	0.000
133	A	757	LEU	0	-0.009	-0.008	12.117	0.788	0.788	0.000	0.000	0.000	0.000
134	A	758	ASP	-1	-0.838	-0.938	14.115	-15.339	-15.339	0.000	0.000	0.000	0.000
135	A	759	TRP	0	-0.026	-0.025	15.337	0.973	0.973	0.000	0.000	0.000	0.000
136	A	760	GLU	-1	-0.825	-0.897	17.423	-14.857	-14.857	0.000	0.000	0.000	0.000
137	A	761	CYS	0	-0.034	-0.014	19.641	0.819	0.819	0.000	0.000	0.000	0.000
138	A	762	SER	0	-0.019	0.009	21.416	-0.379	-0.379	0.000	0.000	0.000	0.000
139	A	763	TYR	0	0.041	0.011	24.138	0.235	0.235	0.000	0.000	0.000	0.000
140	A	764	THR	0	0.035	0.033	25.926	-0.326	-0.326	0.000	0.000	0.000	0.000
141	A	765	VAL	0	-0.005	-0.007	27.335	0.327	0.327	0.000	0.000	0.000	0.000
142	A	766	THR	0	-0.008	-0.020	30.080	-0.153	-0.153	0.000	0.000	0.000	0.000
143	A	767	PRO	0	-0.015	-0.002	30.186	0.212	0.212	0.000	0.000	0.000	0.000
144	A	768	SER	0	-0.103	-0.070	33.012	0.214	0.214	0.000	0.000	0.000	0.000
145	A	769	GLN	0	0.034	-0.002	36.068	-0.179	-0.179	0.000	0.000	0.000	0.000
146	A	770	LYS	1	0.974	0.985	38.834	7.822	7.822	0.000	0.000	0.000	0.000
147	A	771	PHE	0	-0.016	0.002	42.535	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	772	TRP	0	0.046	0.016	44.350	0.102	0.102	0.000	0.000	0.000	0.000
149	A	773	GLY	0	-0.010	0.004	46.901	0.164	0.164	0.000	0.000	0.000	0.000
150	A	774	LYS	1	0.907	0.947	47.015	6.885	6.885	0.000	0.000	0.000	0.000
151	A	775	SER	0	-0.010	-0.008	42.712	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	776	ILE	0	-0.016	0.003	39.284	0.145	0.145	0.000	0.000	0.000	0.000
153	A	777	GLU	-1	-0.843	-0.905	39.742	-7.964	-7.964	0.000	0.000	0.000	0.000
154	A	778	LEU	0	-0.033	-0.031	33.553	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	779	ASN	0	0.028	0.009	35.009	-0.095	-0.095	0.000	0.000	0.000	0.000
156	A	780	ASN	0	0.018	0.003	28.754	0.069	0.069	0.000	0.000	0.000	0.000
157	A	781	GLU	-1	-0.904	-0.922	32.621	-8.449	-8.449	0.000	0.000	0.000	0.000
158	A	782	GLY	0	0.079	0.018	31.773	-0.183	-0.183	0.000	0.000	0.000	0.000
159	A	783	ILE	0	-0.059	-0.025	30.917	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	784	LEU	0	-0.038	-0.005	25.269	-0.294	-0.294	0.000	0.000	0.000	0.000
161	A	785	ARG	1	0.784	0.846	26.830	10.116	10.116	0.000	0.000	0.000	0.000
162	A	786	LEU	0	0.013	0.002	21.522	-0.542	-0.542	0.000	0.000	0.000	0.000
163	A	787	LYS	1	0.882	0.927	23.139	12.834	12.834	0.000	0.000	0.000	0.000
164	A	788	PHE	0	0.028	0.008	21.846	-0.737	-0.737	0.000	0.000	0.000	0.000
165	A	789	LYS	1	0.788	0.895	16.803	16.491	16.491	0.000	0.000	0.000	0.000
166	A	790	THR	0	0.028	0.022	19.674	0.215	0.215	0.000	0.000	0.000	0.000
167	A	791	THR	0	0.012	-0.010	21.996	0.247	0.247	0.000	0.000	0.000	0.000
168	A	792	GLY	0	0.001	0.004	24.817	0.394	0.394	0.000	0.000	0.000	0.000
169	A	793	GLU	-1	-0.825	-0.878	26.519	-9.766	-9.766	0.000	0.000	0.000	0.000
170	A	794	LEU	0	-0.010	-0.012	26.415	-0.468	-0.468	0.000	0.000	0.000	0.000
171	A	795	PHE	0	0.033	0.000	26.011	0.341	0.341	0.000	0.000	0.000	0.000
172	A	796	GLU	-1	-0.854	-0.913	28.288	-9.952	-9.952	0.000	0.000	0.000	0.000
173	A	797	TRP	0	0.036	0.005	24.684	0.206	0.206	0.000	0.000	0.000	0.000
174	A	798	THR	0	0.006	0.019	30.993	-0.172	-0.172	0.000	0.000	0.000	0.000
175	A	799	GLN	0	-0.010	0.003	26.353	0.305	0.305	0.000	0.000	0.000	0.000
176	A	800	PRO	0	0.011	0.015	31.249	0.224	0.224	0.000	0.000	0.000	0.000
177	A	801	THR	0	0.014	0.012	33.965	-0.139	-0.139	0.000	0.000	0.000	0.000
178	A	802	THR	0	-0.023	-0.014	32.895	-0.047	-0.047	0.000	0.000	0.000	0.000
179	A	803	ILE	0	-0.024	-0.004	36.284	0.191	0.191	0.000	0.000	0.000	0.000
180	A	804	LEU	0	-0.025	0.000	35.941	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	805	LYS	1	0.830	0.893	38.487	7.958	7.958	0.000	0.000	0.000	0.000
182	A	806	ASN	0	-0.062	-0.042	40.577	0.009	0.009	0.000	0.000	0.000	0.000
183	A	807	LEU	0	0.012	0.006	39.893	-0.070	-0.070	0.000	0.000	0.000	0.000
184	A	808	ILE	0	-0.048	-0.026	43.006	0.015	0.015	0.000	0.000	0.000	0.000
185	A	809	ALA	0	0.033	0.015	45.729	0.031	0.031	0.000	0.000	0.000	0.000
186	A	810	GLY	0	0.027	0.022	44.309	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	811	GLU	-1	-0.856	-0.927	38.003	-8.679	-8.679	0.000	0.000	0.000	0.000
188	A	812	ARG	1	0.884	0.944	35.644	8.892	8.892	0.000	0.000	0.000	0.000
189	A	813	TYR	0	-0.037	-0.017	36.077	-0.122	-0.122	0.000	0.000	0.000	0.000
190	A	814	MET	0	0.017	0.017	32.165	0.171	0.171	0.000	0.000	0.000	0.000
191	A	815	GLU	-1	-0.746	-0.888	35.637	-8.025	-8.025	0.000	0.000	0.000	0.000
192	A	816	PRO	0	0.020	0.033	34.353	0.105	0.105	0.000	0.000	0.000	0.000
193	A	817	VAL	0	-0.045	-0.032	36.317	0.244	0.244	0.000	0.000	0.000	0.000
194	A	818	ASN	0	-0.032	-0.018	38.901	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	819	GLU	-1	-0.837	-0.904	38.621	-7.482	-7.482	0.000	0.000	0.000	0.000
196	A	820	PHE	0	-0.025	-0.020	31.071	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	821	GLU	-1	-0.769	-0.872	35.627	-7.861	-7.861	0.000	0.000	0.000	0.000
198	A	822	VAL	0	-0.050	-0.011	29.514	-0.186	-0.186	0.000	0.000	0.000	0.000
199	A	823	HIS	0	0.005	-0.015	32.665	0.224	0.224	0.000	0.000	0.000	0.000
200	A	824	SER	0	0.032	0.015	30.969	-0.284	-0.284	0.000	0.000	0.000	0.000
201	A	825	SER	0	-0.040	-0.015	31.222	0.231	0.231	0.000	0.000	0.000	0.000
202	A	826	LYS	1	0.812	0.876	29.716	9.779	9.779	0.000	0.000	0.000	0.000
203	A	827	GLY	0	0.004	-0.002	34.468	0.218	0.218	0.000	0.000	0.000	0.000
204	A	828	ASP	-1	-0.850	-0.885	33.414	-8.587	-8.587	0.000	0.000	0.000	0.000
205	A	829	LYS	1	0.877	0.928	35.104	7.678	7.678	0.000	0.000	0.000	0.000
206	A	830	SER	0	-0.030	-0.024	32.366	0.176	0.176	0.000	0.000	0.000	0.000
207	A	831	HIS	0	-0.055	-0.045	35.048	-0.120	-0.120	0.000	0.000	0.000	0.000
208	A	832	ILE	0	0.008	0.010	32.634	0.000	0.000	0.000	0.000	0.000	0.000
209	A	833	LEU	0	0.020	0.009	36.241	0.103	0.103	0.000	0.000	0.000	0.000
210	A	834	PHE	0	-0.008	-0.018	33.401	-0.149	-0.149	0.000	0.000	0.000	0.000
211	A	835	ASP	-1	-0.873	-0.922	38.876	-7.640	-7.640	0.000	0.000	0.000	0.000
212	A	836	LYS	1	0.953	0.987	41.476	6.830	6.830	0.000	0.000	0.000	0.000
213	A	837	ALA	0	0.028	0.008	42.771	0.113	0.113	0.000	0.000	0.000	0.000
214	A	838	GLY	0	-0.052	-0.042	44.208	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	839	MET	0	-0.056	-0.027	46.643	0.132	0.132	0.000	0.000	0.000	0.000
216	A	840	PHE	0	0.036	0.019	48.065	0.068	0.068	0.000	0.000	0.000	0.000
217	A	841	SER	0	0.035	0.027	44.807	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	842	GLY	0	-0.002	0.010	43.284	-0.147	-0.147	0.000	0.000	0.000	0.000
219	A	843	ARG	1	0.710	0.845	33.507	9.441	9.441	0.000	0.000	0.000	0.000
220	A	844	SER	0	0.004	-0.012	39.439	-0.052	-0.052	0.000	0.000	0.000	0.000
221	A	845	GLU	-1	-0.759	-0.882	35.459	-9.294	-9.294	0.000	0.000	0.000	0.000
222	A	846	GLY	0	0.013	0.022	35.226	-0.295	-0.295	0.000	0.000	0.000	0.000
223	A	847	PHE	0	0.004	0.000	30.766	0.019	0.019	0.000	0.000	0.000	0.000
224	A	848	LYS	1	0.836	0.911	36.351	7.767	7.767	0.000	0.000	0.000	0.000
225	A	849	VAL	0	0.013	-0.005	32.435	-0.071	-0.071	0.000	0.000	0.000	0.000
226	A	850	SER	0	0.005	0.015	35.780	0.130	0.130	0.000	0.000	0.000	0.000
227	A	851	ILE	0	-0.015	-0.009	32.555	-0.066	-0.066	0.000	0.000	0.000	0.000
228	A	852	ILE	0	-0.033	-0.042	36.145	0.266	0.266	0.000	0.000	0.000	0.000
229	A	853	PRO	0	0.029	0.034	36.367	-0.079	-0.079	0.000	0.000	0.000	0.000
230	A	854	PRO	0	-0.019	0.009	36.961	0.227	0.227	0.000	0.000	0.000	0.000
231	A	855	PRO	0	0.025	0.003	39.969	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	856	SER	0	-0.014	-0.021	42.093	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	857	SER	0	-0.042	-0.014	37.261	-0.149	-0.149	0.000	0.000	0.000	0.000
234	A	858	ASN	0	0.019	-0.004	34.123	0.071	0.071	0.000	0.000	0.000	0.000
235	A	859	ARG	1	0.822	0.888	32.176	8.580	8.580	0.000	0.000	0.000	0.000
236	A	860	LYN	0	0.070	0.028	36.188	0.143	0.143	0.000	0.000	0.000	0.000
237	A	861	LYS	1	0.907	0.950	36.760	6.816	6.816	0.000	0.000	0.000	0.000
238	A	862	GLU	-1	-0.878	-0.923	33.000	-8.872	-8.872	0.000	0.000	0.000	0.000
239	A	863	THR	0	-0.018	-0.014	36.654	0.087	0.087	0.000	0.000	0.000	0.000
240	A	864	LEU	0	-0.010	0.003	30.368	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	865	ALA	0	0.009	0.007	33.847	0.210	0.210	0.000	0.000	0.000	0.000
242	A	866	GLY	0	0.045	0.025	32.612	-0.224	-0.224	0.000	0.000	0.000	0.000
243	A	867	LYS	1	0.897	0.937	32.370	8.991	8.991	0.000	0.000	0.000	0.000
244	A	868	TRP	0	0.000	0.001	30.356	-0.387	-0.387	0.000	0.000	0.000	0.000
245	A	869	THR	0	-0.070	-0.054	29.455	-0.432	-0.432	0.000	0.000	0.000	0.000
246	A	870	GLN	0	-0.073	-0.048	28.535	-0.391	-0.391	0.000	0.000	0.000	0.000
247	A	871	SER	0	0.061	0.044	27.610	-0.291	-0.291	0.000	0.000	0.000	0.000
248	A	872	LEU	0	-0.021	0.004	28.148	0.332	0.332	0.000	0.000	0.000	0.000
249	A	873	ALA	0	0.053	0.029	28.683	-0.325	-0.325	0.000	0.000	0.000	0.000
250	A	874	ASN	0	0.018	-0.001	31.019	0.436	0.436	0.000	0.000	0.000	0.000
251	A	875	GLU	-1	-0.793	-0.902	32.738	-7.812	-7.812	0.000	0.000	0.000	0.000
252	A	876	THR	0	-0.034	-0.007	36.203	0.247	0.247	0.000	0.000	0.000	0.000
253	A	877	THR	0	0.000	-0.013	32.049	0.125	0.125	0.000	0.000	0.000	0.000
254	A	878	HIS	0	-0.071	-0.031	33.985	0.149	0.149	0.000	0.000	0.000	0.000
255	A	879	GLU	-1	-0.876	-0.912	27.245	-10.336	-10.336	0.000	0.000	0.000	0.000
256	A	880	THR	0	0.013	-0.005	26.422	0.175	0.175	0.000	0.000	0.000	0.000
257	A	881	ILE	0	-0.062	-0.023	25.612	-0.274	-0.274	0.000	0.000	0.000	0.000
258	A	882	TRP	0	-0.057	-0.047	22.250	-0.312	-0.312	0.000	0.000	0.000	0.000
259	A	883	GLU	-1	-0.913	-0.964	23.323	-11.081	-11.081	0.000	0.000	0.000	0.000
260	A	884	VAL	0	-0.060	-0.023	22.859	-0.576	-0.576	0.000	0.000	0.000	0.000
261	A	885	GLY	0	0.044	0.030	20.692	-0.141	-0.141	0.000	0.000	0.000	0.000
262	A	886	ASP	-1	-0.835	-0.894	20.059	-14.918	-14.918	0.000	0.000	0.000	0.000
263	A	887	LEU	0	-0.067	-0.040	21.361	-0.419	-0.419	0.000	0.000	0.000	0.000
264	A	888	VAL	0	-0.023	0.000	20.072	-0.298	-0.298	0.000	0.000	0.000	0.000
265	A	889	SER	0	0.012	0.008	22.324	0.878	0.878	0.000	0.000	0.000	0.000
266	A	890	ASN	0	0.006	-0.004	24.620	0.212	0.212	0.000	0.000	0.000	0.000
267	A	891	PRO	0	0.084	0.047	26.230	0.096	0.096	0.000	0.000	0.000	0.000
268	A	892	LYS	1	0.927	0.968	27.529	9.125	9.125	0.000	0.000	0.000	0.000
269	A	893	LYS	1	0.809	0.891	29.297	10.539	10.539	0.000	0.000	0.000	0.000
270	A	894	LYS	1	0.847	0.929	23.499	12.951	12.951	0.000	0.000	0.000	0.000
271	A	895	TYR	0	-0.008	-0.031	25.522	-0.325	-0.325	0.000	0.000	0.000	0.000
272	A	896	GLY	0	0.014	0.012	27.433	0.083	0.083	0.000	0.000	0.000	0.000
273	A	897	PHE	0	-0.020	-0.011	21.072	-0.083	-0.083	0.000	0.000	0.000	0.000
274	A	898	THR	0	0.037	0.005	20.376	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	899	LYS	1	0.876	0.907	16.825	16.527	16.527	0.000	0.000	0.000	0.000
276	A	900	PHE	0	-0.009	0.001	14.403	-1.360	-1.360	0.000	0.000	0.000	0.000
277	A	901	THR	0	0.015	-0.027	16.453	-0.678	-0.678	0.000	0.000	0.000	0.000
278	A	902	ALA	0	-0.021	0.000	17.910	-0.163	-0.163	0.000	0.000	0.000	0.000
279	A	903	ASN	0	-0.006	-0.007	12.589	-0.487	-0.487	0.000	0.000	0.000	0.000
280	A	904	LEU	0	-0.033	0.013	13.271	-1.441	-1.441	0.000	0.000	0.000	0.000
281	A	905	ASN	0	0.003	-0.024	14.848	-0.880	-0.880	0.000	0.000	0.000	0.000
282	A	906	GLU	-1	-0.788	-0.871	10.981	-27.452	-27.452	0.000	0.000	0.000	0.000
283	A	907	ILE	0	-0.024	-0.007	11.177	-1.112	-1.112	0.000	0.000	0.000	0.000
284	A	908	THR	0	-0.008	-0.020	6.575	-2.523	-2.523	0.000	0.000	0.000	0.000
285	A	909	GLU	-1	-0.870	-0.936	1.655	-117.500	-121.579	18.137	-8.716	-5.343	-0.102
286	A	910	ILE	0	0.011	0.014	3.275	-1.823	-1.334	0.008	-0.100	-0.397	-0.001
287	A	911	GLU	-1	-0.730	-0.848	5.418	-30.455	-30.455	0.000	0.000	0.000	0.000
288	A	912	LYS	1	0.962	0.978	8.788	30.262	30.262	0.000	0.000	0.000	0.000
289	A	913	GLY	0	-0.019	-0.006	10.266	-1.087	-1.087	0.000	0.000	0.000	0.000
290	A	914	ASN	0	-0.017	-0.011	8.205	2.983	2.983	0.000	0.000	0.000	0.000
291	A	915	LEU	0	-0.024	0.001	12.344	0.676	0.676	0.000	0.000	0.000	0.000
292	A	916	PRO	0	0.003	0.032	14.673	0.690	0.690	0.000	0.000	0.000	0.000
293	A	917	PRO	0	-0.011	-0.040	18.278	-0.289	-0.289	0.000	0.000	0.000	0.000
294	A	918	THR	0	0.001	-0.012	20.755	0.323	0.323	0.000	0.000	0.000	0.000
295	A	919	ASP	-1	-0.769	-0.870	15.975	-19.508	-19.508	0.000	0.000	0.000	0.000
296	A	920	SER	0	0.041	-0.017	18.605	0.247	0.247	0.000	0.000	0.000	0.000
297	A	921	ARG	1	0.735	0.865	11.148	24.663	24.663	0.000	0.000	0.000	0.000
298	A	922	LEU	0	-0.049	-0.021	16.339	-0.083	-0.083	0.000	0.000	0.000	0.000
299	A	923	ARG	1	0.737	0.849	19.508	12.971	12.971	0.000	0.000	0.000	0.000
300	A	924	PRO	0	0.022	0.015	22.675	-0.232	-0.232	0.000	0.000	0.000	0.000
301	A	925	ASP	-1	-0.758	-0.869	24.795	-11.772	-11.772	0.000	0.000	0.000	0.000
302	A	926	ILE	0	-0.034	-0.018	22.024	0.145	0.145	0.000	0.000	0.000	0.000
303	A	927	ARG	1	0.822	0.909	16.683	17.403	17.403	0.000	0.000	0.000	0.000
304	A	928	ALA	0	0.043	0.021	22.533	0.021	0.021	0.000	0.000	0.000	0.000
305	A	929	TYR	0	-0.059	-0.051	25.852	0.364	0.364	0.000	0.000	0.000	0.000
306	A	930	GLU	-1	-0.796	-0.861	19.261	-16.920	-16.920	0.000	0.000	0.000	0.000
307	A	931	GLU	-1	-0.952	-0.982	20.934	-14.807	-14.807	0.000	0.000	0.000	0.000
308	A	932	GLY	0	0.004	0.000	24.524	0.338	0.338	0.000	0.000	0.000	0.000
309	A	933	ASN	0	-0.066	-0.021	27.477	0.709	0.709	0.000	0.000	0.000	0.000
310	A	934	VAL	0	0.018	-0.017	29.722	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	935	ASP	-1	-0.866	-0.924	31.962	-8.981	-8.981	0.000	0.000	0.000	0.000
312	A	936	LYS	1	0.857	0.904	30.259	9.705	9.705	0.000	0.000	0.000	0.000
313	A	937	ALA	0	0.016	0.020	28.932	-0.063	-0.063	0.000	0.000	0.000	0.000
314	A	938	GLU	-1	-0.819	-0.909	30.188	-9.249	-9.249	0.000	0.000	0.000	0.000
315	A	939	GLU	-1	-0.867	-0.915	33.585	-9.178	-9.178	0.000	0.000	0.000	0.000
316	A	940	TRP	0	0.020	-0.010	29.062	0.080	0.080	0.000	0.000	0.000	0.000
317	A	941	LYS	1	0.871	0.950	30.708	9.795	9.795	0.000	0.000	0.000	0.000
318	A	942	LEU	0	-0.028	-0.013	31.585	0.129	0.129	0.000	0.000	0.000	0.000
319	A	943	LYS	1	0.886	0.953	32.483	9.082	9.082	0.000	0.000	0.000	0.000
320	A	944	LEU	0	0.028	0.008	26.762	0.114	0.114	0.000	0.000	0.000	0.000
321	A	945	GLU	-1	-0.918	-0.966	31.438	-9.911	-9.911	0.000	0.000	0.000	0.000
322	A	946	GLN	0	-0.033	-0.009	34.012	0.059	0.059	0.000	0.000	0.000	0.000
323	A	947	LEU	0	0.005	-0.001	31.734	0.201	0.201	0.000	0.000	0.000	0.000
324	A	948	GLN	0	0.022	0.019	31.657	-0.106	-0.106	0.000	0.000	0.000	0.000
325	A	949	ARG	1	0.913	0.959	34.156	7.916	7.916	0.000	0.000	0.000	0.000
326	A	950	GLU	-1	-0.869	-0.929	37.503	-7.670	-7.670	0.000	0.000	0.000	0.000
327	A	951	ARG	1	0.902	0.946	30.520	10.351	10.351	0.000	0.000	0.000	0.000
328	A	952	ARG	1	0.885	0.936	36.216	8.807	8.807	0.000	0.000	0.000	0.000
329	A	953	ASN	0	-0.067	-0.049	38.343	0.133	0.133	0.000	0.000	0.000	0.000
330	A	954	LYS	1	0.888	0.956	39.737	8.190	8.190	0.000	0.000	0.000	0.000
331	A	955	GLY	0	-0.002	0.009	40.582	0.096	0.096	0.000	0.000	0.000	0.000
332	A	956	GLN	0	-0.061	-0.036	36.923	-0.041	-0.041	0.000	0.000	0.000	0.000
333	A	957	ASP	-1	-0.822	-0.912	34.301	-9.467	-9.467	0.000	0.000	0.000	0.000
334	A	958	VAL	0	-0.042	-0.013	28.290	0.013	0.013	0.000	0.000	0.000	0.000
335	A	959	GLU	-1	-0.892	-0.943	30.768	-9.528	-9.528	0.000	0.000	0.000	0.000
336	A	960	PRO	0	-0.045	-0.012	27.068	-0.411	-0.411	0.000	0.000	0.000	0.000
337	A	961	LYS	1	0.849	0.897	23.747	11.733	11.733	0.000	0.000	0.000	0.000
338	A	962	TYR	0	0.006	-0.008	20.845	-0.194	-0.194	0.000	0.000	0.000	0.000
339	A	963	PHE	0	-0.008	0.001	21.178	-0.192	-0.192	0.000	0.000	0.000	0.000
340	A	964	GLU	-1	-0.839	-0.906	25.600	-10.512	-10.512	0.000	0.000	0.000	0.000
341	A	965	LYS	1	0.918	0.957	29.137	8.760	8.760	0.000	0.000	0.000	0.000
342	A	966	VAL	0	0.022	0.010	30.673	0.168	0.168	0.000	0.000	0.000	0.000
343	A	967	SER	0	-0.001	-0.005	33.446	0.380	0.380	0.000	0.000	0.000	0.000
344	A	968	LYS	1	0.922	0.953	35.309	7.319	7.319	0.000	0.000	0.000	0.000
345	A	969	ASN	0	-0.015	-0.012	34.401	0.033	0.033	0.000	0.000	0.000	0.000
346	A	970	GLU	-1	-0.797	-0.865	30.994	-10.103	-10.103	0.000	0.000	0.000	0.000
347	A	971	TRP	0	0.007	-0.007	28.151	0.209	0.209	0.000	0.000	0.000	0.000
348	A	972	LYS	1	0.864	0.920	26.132	11.199	11.199	0.000	0.000	0.000	0.000
349	A	973	TYR	0	0.064	0.038	18.081	-0.188	-0.188	0.000	0.000	0.000	0.000
350	A	974	ILE	0	-0.005	0.016	23.462	0.296	0.296	0.000	0.000	0.000	0.000
351	A	975	THR	0	0.015	0.000	21.567	-0.593	-0.593	0.000	0.000	0.000	0.000
352	A	976	GLY	0	0.049	0.015	21.757	0.525	0.525	0.000	0.000	0.000	0.000
353	A	977	PRO	0	0.014	-0.015	21.182	-0.676	-0.676	0.000	0.000	0.000	0.000
354	A	978	LYS	1	0.845	0.913	21.203	12.455	12.455	0.000	0.000	0.000	0.000
355	A	979	SER	0	-0.004	0.026	19.183	-0.239	-0.239	0.000	0.000	0.000	0.000
356	A	980	TYR	0	0.025	-0.036	13.792	0.358	0.358	0.000	0.000	0.000	0.000
357	A	981	TRP	0	0.005	-0.019	11.517	-1.300	-1.300	0.000	0.000	0.000	0.000
358	A	982	GLU	-1	-0.854	-0.893	14.173	-18.500	-18.500	0.000	0.000	0.000	0.000
359	A	983	ARG	1	0.732	0.825	16.426	13.537	13.537	0.000	0.000	0.000	0.000
360	A	984	ARG	1	0.806	0.863	8.157	30.041	30.041	0.000	0.000	0.000	0.000
361	A	985	LYS	1	0.769	0.873	12.040	18.107	18.107	0.000	0.000	0.000	0.000
362	A	986	LYS	1	0.850	0.929	13.138	15.071	15.071	0.000	0.000	0.000	0.000
363	A	987	HIS	0	0.006	0.016	11.928	2.103	2.103	0.000	0.000	0.000	0.000
364	A	988	ASP	-1	-0.841	-0.888	16.510	-12.937	-12.937	0.000	0.000	0.000	0.000
365	A	989	TRP	0	0.044	-0.004	14.996	0.753	0.753	0.000	0.000	0.000	0.000
366	A	990	SER	0	0.015	0.002	21.169	0.140	0.140	0.000	0.000	0.000	0.000
367	A	991	ASP	-1	-0.824	-0.865	24.481	-12.187	-12.187	0.000	0.000	0.000	0.000
368	A	992	ILE	0	-0.047	-0.010	21.799	0.313	0.313	0.000	0.000	0.000	0.000
369	A	993	SER	0	0.005	0.006	25.061	0.024	0.024	0.000	0.000	0.000	0.000
370	A	994	GLN	0	0.027	0.003	23.203	-0.446	-0.446	0.000	0.000	0.000	0.000
371	A	995	LEU	0	-0.008	0.003	25.060	0.547	0.547	0.000	0.000	0.000	0.000
372	A	996	TRP	0	0.051	0.029	21.993	0.727	0.727	0.000	0.000	0.000	0.000

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