FMO DATABASE

FMODB ID: 5J92Z

Calculation Name: 3DZB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DZB

Chain ID: A

ChEMBL ID:

UniProt ID: Q5M554

Base Structure: X-ray

Registration Date: 2023-09-20

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	295
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3952781.079472
FMO2-HF: Nuclear repulsion	3838455.055105
FMO2-HF: Total energy	-114326.024367
FMO2-MP2: Total energy	-114661.632906

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-213.456	-198.623	7.339	-7.514	-14.657	-0.059

Interaction energy analysis for fragmet #1(A:4:LYS)

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 : 0.983

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	6	ILE	0	0.000	0.007	2.915	-2.341	0.498	0.205	-1.083	-1.961	0.007
4	A	7	TYR	0	-0.059	-0.044	5.098	3.783	3.817	-0.001	-0.002	-0.031	0.000
5	A	8	ILE	0	-0.009	0.002	8.740	0.279	0.279	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.000	-0.004	11.667	1.305	1.305	0.000	0.000	0.000	0.000
7	A	10	GLY	0	-0.007	0.005	14.993	1.060	1.060	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.048	-0.005	15.844	-0.657	-0.657	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.022	0.009	18.031	0.569	0.569	0.000	0.000	0.000	0.000
10	A	13	LEU	0	0.025	0.031	19.240	-0.646	-0.646	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.027	0.014	17.209	-0.594	-0.594	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.053	0.018	15.213	-0.958	-0.958	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.019	0.012	14.403	-1.014	-1.014	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.026	-0.037	15.035	-0.530	-0.530	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.021	-0.002	12.356	-0.519	-0.519	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.044	0.034	10.709	-2.008	-2.008	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.061	-0.030	10.717	-1.464	-1.464	0.000	0.000	0.000	0.000
18	A	21	GLY	0	0.043	0.001	12.371	-0.543	-0.543	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.001	0.015	6.574	-0.427	-0.427	0.000	0.000	0.000	0.000
20	A	23	LYS	1	0.909	0.955	8.405	20.956	20.956	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.733	0.874	9.390	19.037	19.037	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.861	-0.928	9.554	-23.763	-23.763	0.000	0.000	0.000	0.000
23	A	26	HIS	1	0.824	0.927	5.099	43.238	43.238	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.011	-0.014	6.858	-0.846	-0.846	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.920	-0.960	4.780	-36.579	-36.431	-0.001	-0.007	-0.140	0.000
26	A	29	TYR	0	-0.035	-0.019	2.467	-20.097	-15.607	5.616	-2.908	-7.198	-0.035
27	A	30	GLU	-1	-0.809	-0.885	3.361	-21.823	-21.268	0.002	-0.089	-0.468	0.000
28	A	31	ILE	0	-0.059	-0.043	5.438	-2.121	-2.121	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.029	0.019	8.048	3.047	3.047	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.012	-0.002	10.332	-0.549	-0.549	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.011	-0.005	13.421	1.124	1.124	0.000	0.000	0.000	0.000
32	A	35	ASN	0	0.031	0.032	16.334	0.377	0.377	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.927	0.978	19.835	11.481	11.481	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.033	-0.011	22.945	0.526	0.526	0.000	0.000	0.000	0.000
35	A	38	ASP	-1	-0.825	-0.944	23.719	-11.511	-11.511	0.000	0.000	0.000	0.000
36	A	39	TYR	0	0.007	0.015	24.172	-0.317	-0.317	0.000	0.000	0.000	0.000
37	A	40	SER	0	0.031	0.008	22.579	-0.344	-0.344	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.909	0.945	18.794	12.619	12.619	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.046	-0.036	19.688	-0.369	-0.369	0.000	0.000	0.000	0.000
40	A	43	ILE	0	0.017	0.031	21.942	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.045	-0.037	16.909	-0.210	-0.210	0.000	0.000	0.000	0.000
42	A	45	LEU	0	0.027	0.008	16.486	-0.755	-0.755	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.914	-0.934	17.829	-11.931	-11.931	0.000	0.000	0.000	0.000
44	A	47	ARG	1	0.857	0.923	19.387	13.672	13.672	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.008	-0.007	15.754	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.110	-0.037	13.915	-0.953	-0.953	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.034	-0.024	11.702	-1.423	-1.423	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.805	-0.895	8.650	-23.512	-23.512	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.844	0.913	9.571	22.145	22.145	0.000	0.000	0.000	0.000
50	A	53	ALA	0	-0.018	0.002	13.335	-0.835	-0.835	0.000	0.000	0.000	0.000
51	A	54	THR	0	0.047	0.045	15.551	0.890	0.890	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.010	-0.029	18.161	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.887	-0.971	19.391	-12.582	-12.582	0.000	0.000	0.000	0.000
54	A	57	PHE	0	-0.023	-0.001	15.477	-0.737	-0.737	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.942	0.981	16.015	11.735	11.735	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.936	-0.963	16.532	-15.223	-15.223	0.000	0.000	0.000	0.000
57	A	60	PHE	0	0.017	-0.020	11.489	-0.420	-0.420	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.027	0.012	11.158	-1.515	-1.515	0.000	0.000	0.000	0.000
59	A	62	PRO	0	0.001	-0.002	11.182	-1.569	-1.569	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.058	-0.005	8.612	-0.566	-0.566	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.009	-0.009	6.486	-2.224	-2.224	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.858	-0.930	2.627	-46.508	-43.638	1.202	-1.843	-2.229	-0.019
63	A	66	VAL	0	-0.013	-0.019	3.661	-1.987	-1.662	0.004	-0.042	-0.287	0.000
64	A	67	ILE	0	-0.024	-0.005	6.348	1.658	1.658	0.000	0.000	0.000	0.000
65	A	68	ILE	0	0.016	0.010	8.845	0.841	0.841	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.026	-0.039	11.664	1.398	1.398	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.010	-0.002	15.290	0.467	0.467	0.000	0.000	0.000	0.000
68	A	71	VAL	0	-0.019	-0.010	17.218	0.795	0.795	0.000	0.000	0.000	0.000
69	A	72	PRO	0	0.043	0.005	20.397	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.085	0.065	23.073	-0.325	-0.325	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.971	0.978	24.125	10.248	10.248	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.017	-0.008	21.976	0.527	0.527	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.019	-0.026	18.864	-0.548	-0.548	0.000	0.000	0.000	0.000
74	A	77	MET	0	-0.007	-0.001	20.520	-0.440	-0.440	0.000	0.000	0.000	0.000
75	A	78	ALA	0	-0.047	-0.010	23.107	0.114	0.114	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.048	0.012	18.132	0.137	0.137	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.001	0.011	17.295	-0.332	-0.332	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.939	0.971	19.527	11.074	11.074	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.902	-0.961	19.948	-13.719	-13.719	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.025	-0.025	14.480	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	84	ALA	0	0.001	0.001	17.771	-0.538	-0.538	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.946	-0.964	20.197	-12.470	-12.470	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.081	-0.020	16.507	0.127	0.127	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.963	-0.983	15.906	-16.821	-16.821	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.036	-0.029	12.208	-0.580	-0.580	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.949	0.990	5.744	32.307	32.307	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.866	-0.944	10.745	-23.019	-23.019	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.003	0.012	9.259	0.019	0.019	0.000	0.000	0.000	0.000
89	A	92	VAL	0	-0.002	0.021	7.866	-2.775	-2.775	0.000	0.000	0.000	0.000
90	A	93	ILE	0	-0.007	0.011	4.907	2.893	2.893	0.000	0.000	0.000	0.000
91	A	94	ILE	0	0.007	0.008	8.699	-0.224	-0.224	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.035	-0.007	11.183	0.421	0.421	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.741	-0.861	13.400	-17.037	-17.037	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.001	-0.009	15.616	-0.859	-0.859	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.041	-0.017	18.059	0.722	0.722	0.000	0.000	0.000	0.000
96	A	99	SER	0	0.022	-0.032	21.523	-0.457	-0.457	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.079	-0.036	24.102	0.172	0.172	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.757	0.845	19.269	15.172	15.172	0.000	0.000	0.000	0.000
99	A	102	ARG	1	0.839	0.911	22.894	10.699	10.699	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.845	-0.938	25.070	-10.826	-10.826	0.000	0.000	0.000	0.000
101	A	104	ILE	0	-0.009	-0.009	20.094	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.021	0.017	19.684	-0.426	-0.426	0.000	0.000	0.000	0.000
103	A	106	GLU	-1	-0.816	-0.889	21.640	-11.264	-11.264	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.084	-0.040	23.024	0.167	0.167	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.007	-0.004	18.480	0.046	0.046	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.792	-0.901	20.529	-14.162	-14.162	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.922	0.993	21.997	11.471	11.471	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.064	-0.045	21.862	0.638	0.638	0.000	0.000	0.000	0.000
109	A	112	LEU	0	0.048	0.020	16.287	0.012	0.012	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.012	-0.019	19.513	-0.642	-0.642	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.067	-0.018	21.120	0.456	0.456	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.881	0.955	16.932	16.116	16.116	0.000	0.000	0.000	0.000
113	A	116	ASN	0	0.004	-0.015	14.477	-0.893	-0.893	0.000	0.000	0.000	0.000
114	A	117	VAL	0	0.019	0.012	12.748	-0.928	-0.928	0.000	0.000	0.000	0.000
115	A	118	GLN	0	-0.023	0.022	7.502	2.464	2.464	0.000	0.000	0.000	0.000
116	A	119	PHE	0	0.015	0.001	11.669	-0.998	-0.998	0.000	0.000	0.000	0.000
117	A	120	VAL	0	0.015	0.022	11.560	0.730	0.730	0.000	0.000	0.000	0.000
118	A	121	GLY	0	0.043	0.028	14.447	-0.371	-0.371	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.012	-0.025	13.820	-1.284	-1.284	0.000	0.000	0.000	0.000
120	A	123	HIS	0	0.005	0.031	16.223	0.811	0.811	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.023	0.007	15.990	0.198	0.198	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.027	0.008	18.153	0.662	0.662	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.025	0.001	20.516	-0.558	-0.558	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.058	0.037	22.756	0.388	0.388	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.009	-0.006	24.009	0.559	0.559	0.000	0.000	0.000	0.000
126	A	129	HIS	0	0.022	-0.005	27.181	0.213	0.213	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.864	0.927	29.849	9.743	9.743	0.000	0.000	0.000	0.000
128	A	131	SER	0	0.044	0.027	30.420	0.362	0.362	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.019	0.026	27.276	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.003	-0.003	28.213	0.144	0.144	0.000	0.000	0.000	0.000
131	A	134	ILE	0	0.005	0.016	23.607	0.198	0.198	0.000	0.000	0.000	0.000
132	A	135	ALA	0	-0.003	0.004	23.623	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.010	-0.031	18.310	-0.333	-0.333	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.767	-0.884	19.851	-13.826	-13.826	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.008	0.013	15.223	-0.402	-0.402	0.000	0.000	0.000	0.000
136	A	139	THR	0	-0.019	-0.021	17.601	-0.482	-0.482	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.075	-0.042	19.572	0.353	0.353	0.000	0.000	0.000	0.000
138	A	141	PHE	0	-0.006	-0.011	16.074	0.607	0.607	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.793	-0.869	18.479	-15.756	-15.756	0.000	0.000	0.000	0.000
140	A	143	ASN	0	-0.152	-0.104	19.388	1.286	1.286	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.016	0.036	19.862	0.826	0.826	0.000	0.000	0.000	0.000
142	A	145	TYR	0	-0.017	-0.032	19.062	-0.401	-0.401	0.000	0.000	0.000	0.000
143	A	146	TYR	0	0.018	0.018	12.580	0.313	0.313	0.000	0.000	0.000	0.000
144	A	147	ILE	0	-0.038	-0.035	16.499	-0.349	-0.349	0.000	0.000	0.000	0.000
145	A	148	PHE	0	0.036	0.026	10.853	-0.435	-0.435	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.027	-0.035	16.303	1.011	1.011	0.000	0.000	0.000	0.000
147	A	150	PRO	0	-0.024	0.001	16.493	-0.388	-0.388	0.000	0.000	0.000	0.000
148	A	151	THR	0	-0.019	-0.016	16.979	1.039	1.039	0.000	0.000	0.000	0.000
149	A	152	SER	0	0.001	0.013	17.824	-0.685	-0.685	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.028	-0.014	16.224	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	154	THR	0	-0.084	-0.055	13.154	-1.324	-1.324	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.912	0.954	11.469	24.213	24.213	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.894	-0.967	12.321	-20.204	-20.204	0.000	0.000	0.000	0.000
154	A	157	THR	0	-0.043	-0.014	7.292	0.575	0.575	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.018	-0.035	7.888	-2.773	-2.773	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.029	0.014	7.900	-3.189	-3.189	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.026	-0.016	8.525	-1.632	-1.632	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.824	-0.918	3.228	-69.035	-67.068	0.035	-1.073	-0.929	-0.009
159	A	162	LEU	0	0.017	0.010	4.539	-6.444	-6.360	-0.001	-0.006	-0.077	0.000
160	A	163	LYS	1	0.875	0.937	6.867	23.962	23.962	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.916	-0.949	3.804	-56.990	-56.675	0.000	-0.133	-0.181	-0.001
162	A	165	ILE	0	0.026	0.014	2.753	1.581	2.758	0.279	-0.326	-1.130	-0.002
163	A	166	LEU	0	-0.047	-0.036	4.980	5.135	5.164	-0.001	-0.002	-0.026	0.000
164	A	167	SER	0	-0.013	-0.004	8.008	2.509	2.509	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.008	0.013	9.861	2.765	2.765	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.034	-0.027	11.947	2.403	2.403	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.908	0.966	13.907	20.552	20.552	0.000	0.000	0.000	0.000
168	A	171	SER	0	0.006	0.004	14.911	1.056	1.056	0.000	0.000	0.000	0.000
169	A	172	ARG	1	0.878	0.949	16.471	13.449	13.449	0.000	0.000	0.000	0.000
170	A	173	TYR	0	0.014	-0.012	10.148	1.372	1.372	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.032	-0.006	16.135	0.773	0.773	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.912	-0.956	16.033	-19.547	-19.547	0.000	0.000	0.000	0.000
173	A	176	ILE	0	-0.047	-0.032	19.029	0.861	0.861	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.765	-0.893	21.210	-12.800	-12.800	0.000	0.000	0.000	0.000
175	A	178	ALA	0	0.049	0.020	22.184	0.157	0.157	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.008	-0.011	23.581	0.327	0.327	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.900	-0.958	26.530	-10.237	-10.237	0.000	0.000	0.000	0.000
178	A	181	HIS	1	0.823	0.896	22.784	13.418	13.418	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.751	-0.842	25.669	-12.028	-12.028	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.933	0.969	28.024	10.598	10.598	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.032	0.017	28.084	0.334	0.334	0.000	0.000	0.000	0.000
182	A	185	THR	0	-0.073	-0.065	25.607	0.219	0.219	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.025	0.008	28.900	0.288	0.288	0.000	0.000	0.000	0.000
184	A	187	GLN	0	0.025	0.000	32.217	0.447	0.447	0.000	0.000	0.000	0.000
185	A	188	ILE	0	-0.062	-0.021	28.541	0.281	0.281	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.055	-0.039	29.207	0.046	0.046	0.000	0.000	0.000	0.000
187	A	190	HIS	0	0.047	0.023	27.654	0.616	0.616	0.000	0.000	0.000	0.000
188	A	191	PHE	0	0.028	0.025	32.805	0.183	0.183	0.000	0.000	0.000	0.000
189	A	192	PRO	0	-0.008	-0.004	34.338	0.219	0.219	0.000	0.000	0.000	0.000
190	A	193	HIS	1	0.884	0.949	31.657	9.986	9.986	0.000	0.000	0.000	0.000
191	A	194	LEU	0	0.020	0.029	36.097	0.133	0.133	0.000	0.000	0.000	0.000
192	A	195	LEU	0	-0.029	-0.014	38.682	0.226	0.226	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.001	0.011	38.710	0.187	0.187	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.017	-0.028	38.637	0.119	0.119	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.025	0.023	41.306	0.146	0.146	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.016	0.001	44.044	0.185	0.185	0.000	0.000	0.000	0.000
197	A	200	MET	0	-0.020	-0.018	42.465	0.232	0.232	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.943	-0.961	45.337	-6.908	-6.908	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.009	0.006	46.953	0.119	0.119	0.000	0.000	0.000	0.000
200	A	203	ALA	0	-0.028	-0.027	49.134	0.165	0.165	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.006	0.010	48.491	0.134	0.134	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.864	-0.938	50.547	-6.242	-6.242	0.000	0.000	0.000	0.000
203	A	206	TYR	0	-0.089	-0.050	52.962	0.208	0.208	0.000	0.000	0.000	0.000
204	A	207	ALA	0	0.001	-0.016	53.547	0.143	0.143	0.000	0.000	0.000	0.000
205	A	208	GLN	0	-0.047	-0.011	54.661	0.109	0.109	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.023	0.000	57.120	0.108	0.108	0.000	0.000	0.000	0.000
207	A	210	HIS	1	0.834	0.922	58.142	5.564	5.564	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.776	-0.889	57.771	-5.356	-5.356	0.000	0.000	0.000	0.000
209	A	212	MET	0	-0.034	-0.018	57.417	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.057	-0.015	52.950	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.012	-0.026	52.297	-0.221	-0.221	0.000	0.000	0.000	0.000
212	A	215	HIS	0	-0.037	-0.015	52.565	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.009	-0.009	54.457	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	217	ALA	0	0.009	0.042	49.726	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	218	ALA	0	0.045	0.004	49.963	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	219	GLY	0	-0.041	-0.030	46.162	-0.130	-0.130	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.051	0.021	45.157	-0.132	-0.132	0.000	0.000	0.000	0.000
218	A	221	PHE	0	0.060	0.021	44.973	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	222	ARG	1	0.984	0.991	43.475	6.670	6.670	0.000	0.000	0.000	0.000
220	A	223	ASP	-1	-0.941	-0.959	40.690	-7.950	-7.950	0.000	0.000	0.000	0.000
221	A	224	MET	0	-0.112	-0.063	40.001	-0.191	-0.191	0.000	0.000	0.000	0.000
222	A	225	THR	0	0.006	-0.008	41.281	-0.099	-0.099	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.960	0.983	33.046	9.151	9.151	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.063	-0.038	34.024	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.004	0.018	35.615	-0.251	-0.251	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.973	-0.985	36.571	-8.293	-8.293	0.000	0.000	0.000	0.000
227	A	230	SER	0	-0.100	-0.056	32.033	-0.238	-0.238	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.908	-0.969	29.224	-10.020	-10.020	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.064	0.024	32.138	-0.216	-0.216	0.000	0.000	0.000	0.000
230	A	233	GLY	0	0.034	0.033	31.461	0.014	0.014	0.000	0.000	0.000	0.000
231	A	234	MET	0	-0.024	-0.016	25.278	-0.046	-0.046	0.000	0.000	0.000	0.000
232	A	235	TRP	0	0.034	-0.011	29.416	-0.129	-0.129	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.015	0.026	32.155	0.121	0.121	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.031	-0.033	28.777	-0.054	-0.054	0.000	0.000	0.000	0.000
235	A	238	ILE	0	-0.040	-0.012	27.538	-0.124	-0.124	0.000	0.000	0.000	0.000
236	A	239	LEU	0	0.024	-0.003	30.223	0.001	0.001	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.077	-0.039	33.209	0.197	0.197	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.033	0.025	28.047	-0.281	-0.281	0.000	0.000	0.000	0.000
239	A	242	ASN	0	-0.011	-0.021	29.686	-0.201	-0.201	0.000	0.000	0.000	0.000
240	A	243	GLY	0	0.032	0.023	31.559	0.209	0.209	0.000	0.000	0.000	0.000
241	A	244	PRO	0	0.003	-0.016	33.497	0.204	0.204	0.000	0.000	0.000	0.000
242	A	245	ALA	0	0.042	0.031	32.871	0.183	0.183	0.000	0.000	0.000	0.000
243	A	246	VAL	0	0.007	-0.001	34.119	0.185	0.185	0.000	0.000	0.000	0.000
244	A	247	LEU	0	-0.009	-0.014	36.619	0.230	0.230	0.000	0.000	0.000	0.000
245	A	248	ASP	-1	-0.879	-0.928	38.170	-7.902	-7.902	0.000	0.000	0.000	0.000
246	A	249	ARG	1	0.845	0.932	36.597	8.517	8.517	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.001	0.015	39.822	0.191	0.191	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.877	-0.949	42.532	-6.723	-6.723	0.000	0.000	0.000	0.000
249	A	252	ASP	-1	-0.904	-0.930	42.244	-7.330	-7.330	0.000	0.000	0.000	0.000
250	A	253	PHE	0	-0.009	-0.030	42.964	0.133	0.133	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.909	0.946	44.892	6.824	6.824	0.000	0.000	0.000	0.000
252	A	255	LYS	1	1.009	1.016	46.528	6.974	6.974	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.828	0.902	43.442	7.410	7.410	0.000	0.000	0.000	0.000
254	A	257	LEU	0	-0.026	-0.012	47.847	0.097	0.097	0.000	0.000	0.000	0.000
255	A	258	ASP	-1	-0.898	-0.949	50.572	-6.033	-6.033	0.000	0.000	0.000	0.000
256	A	259	HIS	0	0.016	0.016	51.738	0.139	0.139	0.000	0.000	0.000	0.000
257	A	260	VAL	0	-0.008	-0.002	51.152	0.112	0.112	0.000	0.000	0.000	0.000
258	A	261	ALA	0	-0.008	-0.011	54.127	0.121	0.121	0.000	0.000	0.000	0.000
259	A	262	ASP	-1	-0.936	-0.964	56.465	-5.535	-5.535	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.019	-0.026	54.852	0.108	0.108	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.047	-0.018	56.478	0.086	0.086	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.887	0.944	59.465	5.553	5.553	0.000	0.000	0.000	0.000
263	A	266	ALA	0	-0.042	-0.013	61.787	0.091	0.091	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.954	-0.971	62.978	-4.785	-4.785	0.000	0.000	0.000	0.000
265	A	268	ASP	-1	-0.858	-0.926	60.300	-5.331	-5.331	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.940	-0.984	59.875	-5.306	-5.306	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.021	-0.016	59.187	-0.077	-0.077	0.000	0.000	0.000	0.000
268	A	271	ALA	0	0.022	0.026	56.974	-0.117	-0.117	0.000	0.000	0.000	0.000
269	A	272	ILE	0	-0.020	-0.019	55.268	-0.175	-0.175	0.000	0.000	0.000	0.000
270	A	273	TRP	0	-0.040	-0.009	54.237	-0.144	-0.144	0.000	0.000	0.000	0.000
271	A	274	GLU	-1	-0.905	-0.958	52.555	-6.152	-6.152	0.000	0.000	0.000	0.000
272	A	275	PHE	0	-0.050	-0.010	48.279	-0.220	-0.220	0.000	0.000	0.000	0.000
273	A	276	PHE	0	0.016	-0.010	49.440	-0.214	-0.214	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.844	-0.894	49.300	-6.491	-6.491	0.000	0.000	0.000	0.000
275	A	278	ASN	0	0.022	-0.002	45.705	-0.231	-0.231	0.000	0.000	0.000	0.000
276	A	279	GLY	0	-0.003	-0.004	45.092	-0.201	-0.201	0.000	0.000	0.000	0.000
277	A	280	ARG	1	0.834	0.907	44.219	6.321	6.321	0.000	0.000	0.000	0.000
278	A	281	LYS	1	0.933	0.963	44.494	6.777	6.777	0.000	0.000	0.000	0.000
279	A	282	LYS	1	0.945	0.970	41.386	7.172	7.172	0.000	0.000	0.000	0.000
280	A	283	ARG	1	0.987	1.002	37.960	7.895	7.895	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.895	0.943	39.471	7.223	7.223	0.000	0.000	0.000	0.000
282	A	285	GLU	-1	-0.896	-0.952	39.986	-7.830	-7.830	0.000	0.000	0.000	0.000
283	A	286	MET	0	-0.031	-0.003	35.585	-0.125	-0.125	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.951	-0.978	35.087	-9.310	-9.310	0.000	0.000	0.000	0.000
285	A	288	ILE	0	-0.022	-0.018	34.563	-0.242	-0.242	0.000	0.000	0.000	0.000
286	A	289	HIS	0	-0.010	-0.020	35.099	-0.049	-0.049	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.917	0.959	32.820	9.037	9.037	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.914	0.988	30.439	9.718	9.718	0.000	0.000	0.000	0.000
289	A	292	GLY	0	0.000	-0.013	29.830	0.259	0.259	0.000	0.000	0.000	0.000
290	A	293	GLY	0	-0.021	0.014	26.718	-0.283	-0.283	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.036	-0.026	25.963	0.557	0.557	0.000	0.000	0.000	0.000
292	A	295	GLU	-1	-0.720	-0.798	25.085	-12.426	-12.426	0.000	0.000	0.000	0.000
293	A	296	SER	0	0.050	-0.027	24.639	-0.599	-0.599	0.000	0.000	0.000	0.000
294	A	297	ALA	0	-0.024	-0.004	22.255	0.453	0.453	0.000	0.000	0.000	0.000
295	A	298	PHE	0	0.037	0.031	24.271	-0.169	-0.169	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)