FMO DATABASE

FMODB ID: R9388

Calculation Name: 4K92-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K92

Chain ID: A

ChEMBL ID:

UniProt ID: Q7Z460

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	OptAll
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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3154977.335288
FMO2-HF: Nuclear repulsion	3058374.273736
FMO2-HF: Total energy	-96603.061553
FMO2-MP2: Total energy	-96888.03781

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:296:ALA)

Summations of interaction energy for fragment #1(A:296:ALA)

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.
-7.539	-2.354	1.235	-2.464	-3.958	0.008

Interaction energy analysis for fragmet #1(A:296:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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	298	ASP	-1	-0.789	-0.858	2.827	0.459	3.170	0.344	-1.321	-1.734	0.006
4	A	299	GLU	-1	-0.773	-0.874	2.512	-3.016	-1.326	0.891	-0.900	-1.682	0.002
5	A	300	GLU	-1	-0.838	-0.922	3.935	-2.031	-1.557	0.001	-0.199	-0.277	0.000
6	A	301	ASP	-1	-0.875	-0.904	5.925	0.600	0.600	0.000	0.000	0.000	0.000
7	A	302	PHE	0	0.005	-0.015	7.531	-0.038	-0.038	0.000	0.000	0.000	0.000
8	A	303	ILE	0	-0.008	0.002	6.893	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	304	LYS	1	0.827	0.896	8.652	0.308	0.308	0.000	0.000	0.000	0.000
10	A	305	ALA	0	0.025	0.029	11.736	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	306	PHE	0	-0.033	-0.029	11.194	0.007	0.007	0.000	0.000	0.000	0.000
12	A	307	ASP	-1	-0.864	-0.947	14.961	0.051	0.051	0.000	0.000	0.000	0.000
13	A	308	ASP	-1	-0.878	-0.901	16.768	0.151	0.151	0.000	0.000	0.000	0.000
14	A	309	VAL	0	-0.066	-0.031	18.456	0.024	0.024	0.000	0.000	0.000	0.000
15	A	310	PRO	0	0.010	0.005	21.490	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	311	VAL	0	0.051	0.041	25.064	0.004	0.004	0.000	0.000	0.000	0.000
17	A	312	VAL	0	-0.044	-0.025	26.615	0.000	0.000	0.000	0.000	0.000	0.000
18	A	313	GLN	0	0.016	0.013	29.086	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	314	ILE	0	-0.016	-0.004	28.576	0.005	0.005	0.000	0.000	0.000	0.000
20	A	315	TYR	0	-0.041	-0.020	32.825	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	316	SER	0	-0.004	-0.028	36.244	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	317	SER	0	0.078	0.020	34.744	0.003	0.003	0.000	0.000	0.000	0.000
23	A	318	ARG	1	0.971	0.985	35.427	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	319	ASP	-1	-0.797	-0.867	35.294	0.046	0.046	0.000	0.000	0.000	0.000
25	A	320	LEU	0	-0.004	0.009	28.753	0.006	0.006	0.000	0.000	0.000	0.000
26	A	321	GLU	-1	-0.883	-0.938	32.058	0.059	0.059	0.000	0.000	0.000	0.000
27	A	322	GLU	-1	-0.948	-0.970	34.102	0.057	0.057	0.000	0.000	0.000	0.000
28	A	323	SER	0	-0.035	-0.028	30.644	0.005	0.005	0.000	0.000	0.000	0.000
29	A	324	ILE	0	0.002	0.001	28.193	0.008	0.008	0.000	0.000	0.000	0.000
30	A	325	ASN	0	0.002	0.002	30.419	0.008	0.008	0.000	0.000	0.000	0.000
31	A	326	LYS	1	0.843	0.918	32.854	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	327	ILE	0	0.027	0.002	26.296	0.003	0.003	0.000	0.000	0.000	0.000
33	A	328	ARG	1	0.903	0.946	29.061	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	329	GLU	-1	-0.868	-0.912	30.038	0.081	0.081	0.000	0.000	0.000	0.000
35	A	330	ILE	0	-0.028	-0.003	28.668	0.001	0.001	0.000	0.000	0.000	0.000
36	A	331	LEU	0	-0.026	-0.018	24.643	0.006	0.006	0.000	0.000	0.000	0.000
37	A	332	SER	0	-0.079	-0.059	27.853	0.008	0.008	0.000	0.000	0.000	0.000
38	A	333	ASP	-1	-0.823	-0.921	30.510	0.096	0.096	0.000	0.000	0.000	0.000
39	A	334	ASP	-1	-0.842	-0.906	28.292	0.127	0.127	0.000	0.000	0.000	0.000
40	A	335	LYS	1	0.746	0.854	29.638	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	336	HIS	0	0.031	0.028	30.595	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	337	ASP	-1	-0.808	-0.911	29.891	0.124	0.124	0.000	0.000	0.000	0.000
43	A	338	TRP	0	0.018	0.000	22.196	0.016	0.016	0.000	0.000	0.000	0.000
44	A	339	GLU	-1	-0.890	-0.937	25.143	0.134	0.134	0.000	0.000	0.000	0.000
45	A	340	GLN	0	-0.011	-0.011	26.166	0.001	0.001	0.000	0.000	0.000	0.000
46	A	341	ARG	1	0.761	0.880	25.274	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	342	VAL	0	-0.007	-0.007	20.901	0.011	0.011	0.000	0.000	0.000	0.000
48	A	343	ASN	0	-0.013	-0.026	22.540	0.004	0.004	0.000	0.000	0.000	0.000
49	A	344	ALA	0	-0.012	0.005	24.976	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	345	LEU	0	-0.020	-0.025	20.362	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	346	LYS	1	0.828	0.921	18.611	-0.187	-0.187	0.000	0.000	0.000	0.000
52	A	347	LYS	1	0.941	0.972	21.581	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	348	ILE	0	-0.019	-0.011	21.576	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	349	ARG	1	0.805	0.881	16.550	-0.268	-0.268	0.000	0.000	0.000	0.000
55	A	350	SER	0	-0.007	-0.018	20.729	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	351	LEU	0	-0.032	-0.022	23.722	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	352	LEU	0	-0.042	-0.019	19.736	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	353	LEU	0	-0.019	-0.008	19.228	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	354	ALA	0	-0.046	-0.005	23.062	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	355	GLY	0	0.094	0.049	25.594	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	356	ALA	0	-0.034	-0.033	25.789	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	357	ALA	0	-0.048	-0.031	24.015	0.000	0.000	0.000	0.000	0.000	0.000
63	A	358	GLU	-1	-0.963	-0.980	26.169	0.029	0.029	0.000	0.000	0.000	0.000
64	A	359	TYR	0	-0.024	-0.004	29.381	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	360	ASP	-1	-0.895	-0.947	31.335	0.042	0.042	0.000	0.000	0.000	0.000
66	A	361	ASN	0	-0.038	-0.033	33.134	0.001	0.001	0.000	0.000	0.000	0.000
67	A	362	PHE	0	0.002	0.014	23.990	0.007	0.007	0.000	0.000	0.000	0.000
68	A	363	PHE	0	0.037	-0.005	24.745	0.009	0.009	0.000	0.000	0.000	0.000
69	A	364	GLN	0	-0.061	-0.022	28.779	0.005	0.005	0.000	0.000	0.000	0.000
70	A	365	HIS	0	0.005	-0.019	30.350	0.008	0.008	0.000	0.000	0.000	0.000
71	A	366	LEU	0	0.007	0.014	22.990	0.007	0.007	0.000	0.000	0.000	0.000
72	A	367	ARG	1	0.908	0.950	26.662	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	368	LEU	0	-0.019	0.002	28.463	0.000	0.000	0.000	0.000	0.000	0.000
74	A	369	LEU	0	-0.005	0.006	25.050	0.000	0.000	0.000	0.000	0.000	0.000
75	A	370	ASP	-1	-0.845	-0.917	25.525	0.153	0.153	0.000	0.000	0.000	0.000
76	A	371	GLY	0	-0.015	-0.005	25.691	0.011	0.011	0.000	0.000	0.000	0.000
77	A	372	ALA	0	0.064	0.040	26.553	0.008	0.008	0.000	0.000	0.000	0.000
78	A	373	PHE	0	0.018	0.012	21.463	0.017	0.017	0.000	0.000	0.000	0.000
79	A	374	LYS	1	0.789	0.877	21.910	-0.138	-0.138	0.000	0.000	0.000	0.000
80	A	375	LEU	0	-0.040	-0.006	23.501	0.008	0.008	0.000	0.000	0.000	0.000
81	A	376	SER	0	0.015	-0.009	21.721	0.005	0.005	0.000	0.000	0.000	0.000
82	A	377	ALA	0	-0.014	-0.018	18.461	0.021	0.021	0.000	0.000	0.000	0.000
83	A	378	LYS	1	0.883	0.937	19.305	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	379	ASP	-1	-0.760	-0.850	21.878	0.167	0.167	0.000	0.000	0.000	0.000
85	A	380	LEU	0	0.002	-0.006	21.553	0.020	0.020	0.000	0.000	0.000	0.000
86	A	381	ARG	1	0.900	0.963	21.946	-0.144	-0.144	0.000	0.000	0.000	0.000
87	A	382	SER	0	0.041	-0.006	16.311	0.005	0.005	0.000	0.000	0.000	0.000
88	A	383	GLN	0	0.032	0.016	16.783	0.063	0.063	0.000	0.000	0.000	0.000
89	A	384	VAL	0	0.016	0.019	18.184	0.018	0.018	0.000	0.000	0.000	0.000
90	A	385	VAL	0	-0.008	0.011	15.672	0.019	0.019	0.000	0.000	0.000	0.000
91	A	386	ARG	1	0.859	0.910	9.009	-0.812	-0.812	0.000	0.000	0.000	0.000
92	A	387	GLU	-1	-0.769	-0.878	14.481	0.333	0.333	0.000	0.000	0.000	0.000
93	A	388	ALA	0	0.009	0.005	16.993	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	389	CYS	0	-0.067	-0.041	12.617	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	390	ILE	0	-0.002	0.006	11.953	0.044	0.044	0.000	0.000	0.000	0.000
96	A	391	THR	0	0.000	0.001	13.577	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	392	LEU	0	-0.050	-0.016	15.151	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	393	GLY	0	0.002	-0.001	12.022	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	394	HIS	0	0.003	0.008	12.912	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	395	LEU	0	0.009	-0.004	15.111	-0.043	-0.043	0.000	0.000	0.000	0.000
101	A	396	SER	0	-0.027	-0.018	14.299	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	397	SER	0	-0.043	-0.031	13.176	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	398	VAL	0	0.001	0.008	15.067	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	399	LEU	0	-0.045	-0.019	18.673	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	400	GLY	0	0.046	0.029	17.917	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	401	ASN	0	-0.030	-0.044	18.981	0.018	0.018	0.000	0.000	0.000	0.000
107	A	402	LYS	1	0.924	0.978	21.536	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	403	PHE	0	0.040	0.016	17.402	0.003	0.003	0.000	0.000	0.000	0.000
109	A	404	ASP	-1	-0.830	-0.927	21.145	0.106	0.106	0.000	0.000	0.000	0.000
110	A	405	HIS	0	-0.035	-0.018	22.560	0.011	0.011	0.000	0.000	0.000	0.000
111	A	406	GLY	0	0.027	0.025	22.218	0.004	0.004	0.000	0.000	0.000	0.000
112	A	407	ALA	0	0.015	0.003	18.323	0.021	0.021	0.000	0.000	0.000	0.000
113	A	408	GLU	-1	-0.848	-0.917	19.501	0.121	0.121	0.000	0.000	0.000	0.000
114	A	409	ALA	0	-0.013	0.000	21.980	0.006	0.006	0.000	0.000	0.000	0.000
115	A	410	ILE	0	-0.018	-0.008	17.911	0.002	0.002	0.000	0.000	0.000	0.000
116	A	411	MET	0	0.028	0.031	15.301	0.018	0.018	0.000	0.000	0.000	0.000
117	A	412	PRO	0	0.035	0.005	17.548	0.025	0.025	0.000	0.000	0.000	0.000
118	A	413	THR	0	-0.057	-0.012	19.656	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	414	ILE	0	0.032	0.012	13.609	0.010	0.010	0.000	0.000	0.000	0.000
120	A	415	PHE	0	0.029	-0.002	14.721	0.061	0.061	0.000	0.000	0.000	0.000
121	A	416	ASN	0	-0.097	-0.054	16.046	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	417	LEU	0	-0.010	0.002	14.112	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	418	ILE	0	-0.034	0.003	10.875	0.026	0.026	0.000	0.000	0.000	0.000
124	A	419	PRO	0	-0.051	-0.028	13.414	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	420	ASN	0	-0.013	0.005	15.451	-0.047	-0.047	0.000	0.000	0.000	0.000
126	A	421	SER	0	0.033	0.010	14.767	0.048	0.048	0.000	0.000	0.000	0.000
127	A	422	ALA	0	0.021	0.017	15.396	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	423	LYS	1	0.883	0.919	6.265	-1.148	-1.148	0.000	0.000	0.000	0.000
129	A	424	ILE	0	0.025	0.010	10.442	0.178	0.178	0.000	0.000	0.000	0.000
130	A	425	MET	0	0.005	0.035	11.822	0.124	0.124	0.000	0.000	0.000	0.000
131	A	426	ALA	0	0.046	0.033	10.992	0.070	0.070	0.000	0.000	0.000	0.000
132	A	427	THR	0	-0.058	-0.070	6.069	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	428	SER	0	-0.020	-0.021	8.059	0.301	0.301	0.000	0.000	0.000	0.000
134	A	429	GLY	0	0.050	0.018	10.652	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	430	VAL	0	-0.030	-0.025	5.457	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	431	VAL	0	-0.010	-0.001	4.880	-0.031	0.052	-0.001	-0.007	-0.075	0.000
137	A	432	ALA	0	0.043	0.030	7.302	-0.330	-0.330	0.000	0.000	0.000	0.000
138	A	433	VAL	0	-0.018	-0.007	10.704	-0.145	-0.145	0.000	0.000	0.000	0.000
139	A	434	ARG	1	0.842	0.912	3.907	-0.794	-0.567	0.000	-0.037	-0.190	0.000
140	A	435	LEU	0	0.011	0.011	7.600	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	436	ILE	0	0.014	0.012	9.883	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	437	ILE	0	-0.017	-0.009	11.573	-0.066	-0.066	0.000	0.000	0.000	0.000
143	A	438	ARG	1	0.791	0.903	5.977	0.018	0.018	0.000	0.000	0.000	0.000
144	A	439	HIS	0	0.010	0.010	10.824	-0.094	-0.094	0.000	0.000	0.000	0.000
145	A	440	THR	0	-0.054	-0.020	15.000	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	441	HIS	0	0.003	0.010	15.051	0.003	0.003	0.000	0.000	0.000	0.000
147	A	442	ILE	0	-0.001	0.001	18.946	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	443	PRO	0	0.040	0.000	21.262	0.011	0.011	0.000	0.000	0.000	0.000
149	A	444	ARG	1	0.818	0.897	23.159	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	445	LEU	0	0.056	0.031	17.709	0.006	0.006	0.000	0.000	0.000	0.000
151	A	446	ILE	0	-0.004	0.012	19.557	0.011	0.011	0.000	0.000	0.000	0.000
152	A	447	PRO	0	0.007	0.000	20.254	0.005	0.005	0.000	0.000	0.000	0.000
153	A	448	VAL	0	-0.007	0.017	19.209	0.002	0.002	0.000	0.000	0.000	0.000
154	A	449	ILE	0	0.032	0.014	14.990	0.018	0.018	0.000	0.000	0.000	0.000
155	A	450	THR	0	0.028	-0.010	17.556	0.005	0.005	0.000	0.000	0.000	0.000
156	A	451	SER	0	-0.035	-0.018	19.597	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	452	ASN	0	-0.015	-0.011	17.101	0.003	0.003	0.000	0.000	0.000	0.000
158	A	453	CYS	0	-0.025	0.002	10.899	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	454	THR	0	-0.012	-0.015	18.910	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	455	SER	0	0.002	0.014	19.058	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	456	LYS	1	0.992	0.985	20.963	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	457	SER	0	-0.006	-0.001	17.767	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	458	VAL	0	0.077	0.025	16.729	0.009	0.009	0.000	0.000	0.000	0.000
164	A	459	ALA	0	0.013	0.016	13.471	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	460	VAL	0	0.012	0.001	13.088	0.020	0.020	0.000	0.000	0.000	0.000
166	A	461	ARG	1	0.743	0.851	14.639	-0.065	-0.065	0.000	0.000	0.000	0.000
167	A	462	ARG	1	0.767	0.847	11.795	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	463	ARG	1	0.872	0.921	5.529	-0.353	-0.353	0.000	0.000	0.000	0.000
169	A	465	PHE	0	0.034	0.009	13.787	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	466	GLU	-1	-0.824	-0.887	6.436	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	467	PHE	0	-0.047	-0.026	8.291	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	468	LEU	0	-0.012	-0.002	11.326	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	469	ASP	-1	-0.827	-0.946	11.148	-0.147	-0.147	0.000	0.000	0.000	0.000
174	A	470	LEU	0	-0.037	-0.004	7.933	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	471	LEU	0	-0.011	-0.011	11.091	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	472	LEU	0	-0.051	-0.035	14.556	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	473	GLN	0	-0.074	-0.019	9.381	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	474	GLU	-1	-0.829	-0.916	10.606	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	475	TRP	0	-0.056	-0.021	14.466	0.006	0.006	0.000	0.000	0.000	0.000
180	A	476	GLN	0	0.046	0.015	17.861	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	477	THR	0	0.050	0.014	21.330	0.007	0.007	0.000	0.000	0.000	0.000
182	A	478	HIS	0	0.067	0.036	23.479	0.010	0.010	0.000	0.000	0.000	0.000
183	A	479	SER	0	-0.059	-0.025	21.375	0.007	0.007	0.000	0.000	0.000	0.000
184	A	480	LEU	0	-0.012	-0.013	19.360	0.010	0.010	0.000	0.000	0.000	0.000
185	A	481	GLU	-1	-0.902	-0.955	23.528	0.013	0.013	0.000	0.000	0.000	0.000
186	A	482	ARG	1	0.896	0.948	27.078	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	483	HIS	0	0.021	0.007	24.256	0.005	0.005	0.000	0.000	0.000	0.000
188	A	484	ILE	0	0.015	0.029	25.433	0.002	0.002	0.000	0.000	0.000	0.000
189	A	485	SER	0	0.010	0.009	26.189	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	486	VAL	0	0.046	0.019	23.329	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	487	LEU	0	0.006	0.016	20.130	0.003	0.003	0.000	0.000	0.000	0.000
192	A	488	ALA	0	0.037	0.023	22.548	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	489	GLU	-1	-0.813	-0.898	24.901	0.013	0.013	0.000	0.000	0.000	0.000
194	A	490	THR	0	-0.045	-0.039	19.703	0.005	0.005	0.000	0.000	0.000	0.000
195	A	491	ILE	0	0.013	0.009	19.526	0.000	0.000	0.000	0.000	0.000	0.000
196	A	492	LYS	1	0.836	0.903	21.532	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	493	LYS	1	0.898	0.953	23.374	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	494	GLY	0	0.037	0.001	19.992	0.002	0.002	0.000	0.000	0.000	0.000
199	A	495	ILE	0	-0.012	-0.013	20.801	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	496	HIS	0	-0.067	-0.038	22.323	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	497	ASP	-1	-0.746	-0.819	19.967	0.046	0.046	0.000	0.000	0.000	0.000
202	A	498	ALA	0	0.026	0.015	22.573	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	499	ASP	-1	-0.783	-0.877	16.647	0.005	0.005	0.000	0.000	0.000	0.000
204	A	500	SER	0	0.021	-0.006	19.071	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	501	GLU	-1	-0.871	-0.918	13.042	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	502	ALA	0	0.014	0.003	14.800	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	503	ARG	1	0.845	0.921	16.191	0.009	0.009	0.000	0.000	0.000	0.000
208	A	504	ILE	0	-0.060	-0.009	13.482	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	505	GLU	-1	-0.755	-0.865	9.979	-0.217	-0.217	0.000	0.000	0.000	0.000
210	A	506	ALA	0	0.008	0.007	13.779	0.004	0.004	0.000	0.000	0.000	0.000
211	A	507	ARG	1	0.841	0.902	17.242	0.071	0.071	0.000	0.000	0.000	0.000
212	A	508	LYS	1	0.822	0.920	9.300	0.263	0.263	0.000	0.000	0.000	0.000
213	A	509	CYS	0	-0.009	0.005	14.778	0.013	0.013	0.000	0.000	0.000	0.000
214	A	510	TYR	0	-0.045	-0.037	16.727	0.006	0.006	0.000	0.000	0.000	0.000
215	A	511	TRP	0	0.020	0.005	18.441	0.007	0.007	0.000	0.000	0.000	0.000
216	A	512	GLY	0	0.049	0.031	17.021	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	513	PHE	0	-0.022	-0.013	17.890	0.008	0.008	0.000	0.000	0.000	0.000
218	A	514	HIS	0	-0.027	-0.040	20.940	0.003	0.003	0.000	0.000	0.000	0.000
219	A	515	SER	0	-0.054	-0.029	20.034	0.002	0.002	0.000	0.000	0.000	0.000
220	A	516	HIS	1	0.801	0.889	18.597	0.038	0.038	0.000	0.000	0.000	0.000
221	A	517	PHE	0	-0.003	-0.013	23.431	0.005	0.005	0.000	0.000	0.000	0.000
222	A	518	SER	0	0.067	0.033	26.336	0.002	0.002	0.000	0.000	0.000	0.000
223	A	519	ARG	1	0.817	0.906	27.650	0.007	0.007	0.000	0.000	0.000	0.000
224	A	520	GLU	-1	-0.790	-0.893	28.076	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	521	ALA	0	0.021	0.023	25.097	0.002	0.002	0.000	0.000	0.000	0.000
226	A	522	GLU	-1	-0.817	-0.878	26.833	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	523	HIS	0	-0.014	-0.006	29.793	0.000	0.000	0.000	0.000	0.000	0.000
228	A	524	LEU	0	-0.028	-0.012	24.760	0.001	0.001	0.000	0.000	0.000	0.000
229	A	525	TYR	0	0.028	0.016	26.768	0.000	0.000	0.000	0.000	0.000	0.000
230	A	526	HIS	0	-0.050	-0.039	28.959	0.001	0.001	0.000	0.000	0.000	0.000
231	A	527	THR	0	-0.114	-0.045	30.914	0.003	0.003	0.000	0.000	0.000	0.000
232	A	528	LEU	0	-0.043	-0.011	26.131	0.002	0.002	0.000	0.000	0.000	0.000
233	A	529	GLU	-1	-0.834	-0.924	30.713	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	530	SER	0	0.010	0.003	30.425	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	531	SER	0	-0.003	0.002	29.533	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	532	TYR	0	0.039	0.007	25.264	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	533	GLN	0	-0.001	0.002	25.895	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	534	LYS	1	0.874	0.926	27.112	0.025	0.025	0.000	0.000	0.000	0.000
239	A	535	ALA	0	0.000	0.007	23.200	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	536	LEU	0	-0.007	0.014	21.656	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	537	GLN	0	0.012	0.004	22.806	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	538	SER	0	-0.078	-0.022	21.550	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:296:ALA)