FMO DATABASE

FMODB ID: QVZMY

Calculation Name: 5IHW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IHW

Chain ID: A

ChEMBL ID:

UniProt ID: Q6GBS4

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	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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4489150.285074
FMO2-HF: Nuclear repulsion	4366681.879261
FMO2-HF: Total energy	-122468.405813
FMO2-MP2: Total energy	-122830.796584

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:278:ASN)

Summations of interaction energy for fragment #1(A:278:ASN)

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.
-13.346	-6.768	1.629	-3.907	-4.3	-0.019

Interaction energy analysis for fragmet #1(A:278:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.029

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	280	VAL	0	0.020	0.014	3.594	-2.719	-0.416	-0.001	-1.240	-1.062	0.005
4	A	281	ASN	0	0.044	0.002	5.820	-0.125	-0.125	0.000	0.000	0.000	0.000
5	A	282	ASP	-1	-0.904	-0.964	7.808	-0.941	-0.941	0.000	0.000	0.000	0.000
6	A	283	LEU	0	-0.010	-0.001	7.220	0.055	0.055	0.000	0.000	0.000	0.000
7	A	284	ILE	0	-0.023	-0.001	9.815	0.018	0.018	0.000	0.000	0.000	0.000
8	A	285	LYS	1	0.851	0.933	12.550	0.847	0.847	0.000	0.000	0.000	0.000
9	A	286	VAL	0	0.016	-0.004	16.109	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	287	THR	0	-0.065	-0.031	18.693	0.007	0.007	0.000	0.000	0.000	0.000
11	A	288	LYS	1	0.895	0.929	22.109	0.115	0.115	0.000	0.000	0.000	0.000
12	A	289	GLN	0	-0.003	0.010	19.566	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	290	THR	0	-0.067	-0.030	23.709	0.016	0.016	0.000	0.000	0.000	0.000
14	A	291	ILE	0	0.040	0.013	24.907	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	292	LYS	1	0.798	0.892	27.954	0.014	0.014	0.000	0.000	0.000	0.000
16	A	293	VAL	0	0.020	0.006	31.014	0.004	0.004	0.000	0.000	0.000	0.000
17	A	294	GLY	0	0.019	0.022	33.605	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	295	ASP	-1	-0.827	-0.897	34.431	0.014	0.014	0.000	0.000	0.000	0.000
19	A	296	GLY	0	0.008	-0.014	34.394	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	297	LYS	1	0.750	0.843	34.965	0.009	0.009	0.000	0.000	0.000	0.000
21	A	298	ASP	-1	-0.802	-0.890	34.236	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	299	ASN	0	-0.061	-0.026	28.992	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	300	VAL	0	0.008	-0.014	31.458	0.001	0.001	0.000	0.000	0.000	0.000
24	A	301	ALA	0	0.008	0.016	27.806	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	302	ALA	0	-0.022	-0.020	29.544	0.002	0.002	0.000	0.000	0.000	0.000
26	A	303	ALA	0	0.026	0.045	31.341	0.011	0.011	0.000	0.000	0.000	0.000
27	A	304	HIS	1	0.737	0.840	32.513	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	305	ASP	-1	-0.789	-0.871	36.648	0.026	0.026	0.000	0.000	0.000	0.000
29	A	306	GLY	0	0.024	0.019	37.830	0.005	0.005	0.000	0.000	0.000	0.000
30	A	307	LYS	1	0.825	0.898	36.319	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	308	ASP	-1	-0.853	-0.918	30.832	0.024	0.024	0.000	0.000	0.000	0.000
32	A	309	ILE	0	-0.024	-0.011	27.905	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	310	GLU	-1	-0.782	-0.869	27.507	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	311	TYR	0	-0.028	-0.031	19.457	0.020	0.020	0.000	0.000	0.000	0.000
35	A	312	ASP	-1	-0.771	-0.857	24.119	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	313	THR	0	-0.030	-0.033	19.202	0.000	0.000	0.000	0.000	0.000	0.000
37	A	314	GLU	-1	-0.763	-0.871	21.092	-0.182	-0.182	0.000	0.000	0.000	0.000
38	A	315	PHE	0	-0.001	-0.009	14.450	0.021	0.021	0.000	0.000	0.000	0.000
39	A	316	THR	0	0.022	0.010	16.635	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	317	ILE	0	-0.002	-0.002	10.734	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	318	ASP	-1	-0.849	-0.902	11.541	-0.967	-0.967	0.000	0.000	0.000	0.000
42	A	319	ASN	0	0.093	0.018	11.197	-0.225	-0.225	0.000	0.000	0.000	0.000
43	A	320	LYS	1	0.776	0.885	9.216	1.165	1.165	0.000	0.000	0.000	0.000
44	A	321	VAL	0	-0.063	-0.012	6.712	-0.463	-0.463	0.000	0.000	0.000	0.000
45	A	322	LYS	1	0.856	0.908	3.248	5.730	5.948	0.001	-0.057	-0.162	0.000
46	A	323	LYS	1	0.879	0.910	6.625	0.465	0.465	0.000	0.000	0.000	0.000
47	A	324	GLY	0	-0.062	-0.029	6.163	0.045	0.045	0.000	0.000	0.000	0.000
48	A	325	ASP	-1	-0.813	-0.867	2.304	-16.743	-14.161	1.620	-1.900	-2.302	-0.026
49	A	326	THR	0	-0.016	-0.032	3.553	2.673	4.148	0.009	-0.710	-0.774	0.002
50	A	327	MET	0	-0.018	0.003	5.542	0.058	0.058	0.000	0.000	0.000	0.000
51	A	328	THR	0	-0.003	0.007	8.659	0.116	0.116	0.000	0.000	0.000	0.000
52	A	329	ILE	0	0.003	0.004	11.291	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	330	ASN	0	-0.033	0.011	14.660	0.114	0.114	0.000	0.000	0.000	0.000
54	A	331	TYR	0	0.089	0.045	17.317	-0.054	-0.054	0.000	0.000	0.000	0.000
55	A	332	ASP	-1	-0.747	-0.860	20.930	0.277	0.277	0.000	0.000	0.000	0.000
56	A	333	LYS	1	0.862	0.914	19.493	-0.369	-0.369	0.000	0.000	0.000	0.000
57	A	334	ASN	0	-0.043	-0.027	24.148	0.001	0.001	0.000	0.000	0.000	0.000
58	A	335	VAL	0	-0.008	0.014	24.606	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	336	ILE	0	-0.039	-0.022	24.685	0.036	0.036	0.000	0.000	0.000	0.000
60	A	337	PRO	0	0.039	0.018	21.674	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	338	SER	0	0.076	0.031	24.620	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	339	ASP	-1	-0.873	-0.904	27.756	0.104	0.104	0.000	0.000	0.000	0.000
63	A	340	LEU	0	0.010	0.029	30.292	0.002	0.002	0.000	0.000	0.000	0.000
64	A	341	THR	0	0.013	-0.015	28.137	0.004	0.004	0.000	0.000	0.000	0.000
65	A	342	ASP	-1	-0.867	-0.933	25.016	0.154	0.154	0.000	0.000	0.000	0.000
66	A	343	LYS	1	0.870	0.936	24.083	-0.083	-0.083	0.000	0.000	0.000	0.000
67	A	344	ASN	0	-0.004	0.012	24.236	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	345	ASP	-1	-0.865	-0.934	18.357	0.034	0.034	0.000	0.000	0.000	0.000
69	A	346	PRO	0	-0.100	-0.035	16.553	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	347	ILE	0	0.045	0.021	18.502	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	348	ASP	-1	-0.756	-0.861	16.736	-0.353	-0.353	0.000	0.000	0.000	0.000
72	A	349	ILE	0	-0.031	-0.003	13.473	0.030	0.030	0.000	0.000	0.000	0.000
73	A	350	THR	0	-0.012	-0.012	16.898	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	351	ASP	-1	-0.771	-0.841	19.543	-0.374	-0.374	0.000	0.000	0.000	0.000
75	A	352	PRO	0	-0.023	-0.041	21.242	0.025	0.025	0.000	0.000	0.000	0.000
76	A	353	SER	0	-0.050	-0.031	23.891	0.032	0.032	0.000	0.000	0.000	0.000
77	A	354	GLY	0	-0.026	0.001	23.714	0.019	0.019	0.000	0.000	0.000	0.000
78	A	355	GLU	-1	-0.949	-0.968	20.059	-0.421	-0.421	0.000	0.000	0.000	0.000
79	A	356	VAL	0	0.008	0.000	15.760	-0.024	-0.024	0.000	0.000	0.000	0.000
80	A	357	ILE	0	0.007	0.018	13.289	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	358	ALA	0	-0.031	-0.029	11.368	-0.215	-0.215	0.000	0.000	0.000	0.000
82	A	359	LYS	1	0.854	0.920	12.066	0.496	0.496	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.004	-0.008	11.688	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	361	THR	0	0.018	0.026	12.875	0.015	0.015	0.000	0.000	0.000	0.000
85	A	362	PHE	0	0.007	-0.008	14.033	0.070	0.070	0.000	0.000	0.000	0.000
86	A	363	ASP	-1	-0.778	-0.848	14.537	0.633	0.633	0.000	0.000	0.000	0.000
87	A	364	LYS	1	0.880	0.911	16.391	-0.229	-0.229	0.000	0.000	0.000	0.000
88	A	365	ALA	0	-0.072	-0.029	18.010	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	366	THR	0	-0.069	-0.076	14.420	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	367	LYS	1	0.854	0.945	17.423	-0.280	-0.280	0.000	0.000	0.000	0.000
91	A	368	GLN	0	-0.031	-0.029	11.704	0.109	0.109	0.000	0.000	0.000	0.000
92	A	369	ILE	0	0.000	0.012	13.760	0.014	0.014	0.000	0.000	0.000	0.000
93	A	370	THR	0	-0.016	-0.006	7.975	0.193	0.193	0.000	0.000	0.000	0.000
94	A	371	TYR	0	-0.004	-0.032	9.934	-0.040	-0.040	0.000	0.000	0.000	0.000
95	A	372	THR	0	-0.012	-0.019	6.285	-0.326	-0.326	0.000	0.000	0.000	0.000
96	A	373	PHE	0	-0.013	-0.012	6.792	0.465	0.465	0.000	0.000	0.000	0.000
97	A	374	THR	0	0.037	0.000	9.350	-0.138	-0.138	0.000	0.000	0.000	0.000
98	A	375	ASP	-1	-0.871	-0.942	11.102	-0.890	-0.890	0.000	0.000	0.000	0.000
99	A	376	TYR	0	0.003	-0.022	13.063	0.023	0.023	0.000	0.000	0.000	0.000
100	A	377	VAL	0	-0.007	-0.011	9.167	0.072	0.072	0.000	0.000	0.000	0.000
101	A	378	ASP	-1	-0.809	-0.884	10.700	-1.424	-1.424	0.000	0.000	0.000	0.000
102	A	379	LYS	1	0.749	0.866	13.342	0.735	0.735	0.000	0.000	0.000	0.000
103	A	380	TYR	0	-0.018	0.010	16.097	0.099	0.099	0.000	0.000	0.000	0.000
104	A	381	GLU	-1	-0.925	-0.968	15.780	-0.654	-0.654	0.000	0.000	0.000	0.000
105	A	382	ASP	-1	-0.870	-0.933	17.070	-0.390	-0.390	0.000	0.000	0.000	0.000
106	A	383	ILE	0	0.021	0.039	14.036	0.068	0.068	0.000	0.000	0.000	0.000
107	A	384	LYS	1	0.782	0.873	16.692	0.398	0.398	0.000	0.000	0.000	0.000
108	A	385	SER	0	0.014	0.004	16.811	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.766	0.846	18.785	0.173	0.173	0.000	0.000	0.000	0.000
110	A	387	LEU	0	-0.008	0.007	17.149	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	388	THR	0	-0.003	-0.013	20.834	0.020	0.020	0.000	0.000	0.000	0.000
112	A	389	LEU	0	-0.043	-0.017	18.710	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	390	TYR	0	0.029	0.018	23.401	0.016	0.016	0.000	0.000	0.000	0.000
114	A	391	SER	0	-0.052	-0.035	24.999	0.018	0.018	0.000	0.000	0.000	0.000
115	A	392	TYR	0	0.038	0.018	26.984	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	393	ILE	0	0.038	0.012	29.009	0.019	0.019	0.000	0.000	0.000	0.000
117	A	394	ASP	-1	-0.791	-0.891	28.891	0.174	0.174	0.000	0.000	0.000	0.000
118	A	395	LYS	1	0.867	0.925	30.943	-0.081	-0.081	0.000	0.000	0.000	0.000
119	A	396	LYS	1	0.799	0.897	29.549	-0.189	-0.189	0.000	0.000	0.000	0.000
120	A	397	THR	0	-0.046	-0.030	30.083	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	398	VAL	0	-0.003	0.008	32.674	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	399	PRO	0	0.022	0.025	35.430	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	400	ASN	0	0.001	-0.008	38.605	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	401	GLU	-1	-0.771	-0.864	39.158	0.064	0.064	0.000	0.000	0.000	0.000
125	A	402	THR	0	-0.034	-0.021	36.554	0.002	0.002	0.000	0.000	0.000	0.000
126	A	403	SER	0	-0.022	-0.002	36.978	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	404	LEU	0	-0.034	-0.008	31.284	0.007	0.007	0.000	0.000	0.000	0.000
128	A	405	ASN	0	0.004	-0.001	29.238	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	406	LEU	0	-0.009	0.015	27.074	0.014	0.014	0.000	0.000	0.000	0.000
130	A	407	THR	0	-0.015	-0.017	21.792	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	408	PHE	0	0.027	0.023	21.048	0.038	0.038	0.000	0.000	0.000	0.000
132	A	409	ALA	0	0.022	0.007	16.660	0.008	0.008	0.000	0.000	0.000	0.000
133	A	410	THR	0	0.034	0.018	15.361	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	411	ALA	0	0.008	0.014	11.847	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	412	GLY	0	-0.011	-0.005	12.695	0.049	0.049	0.000	0.000	0.000	0.000
136	A	413	LYS	1	0.819	0.925	13.234	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	414	GLU	-1	-0.874	-0.941	17.037	0.357	0.357	0.000	0.000	0.000	0.000
138	A	415	THR	0	-0.073	-0.034	19.744	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	416	SER	0	0.011	-0.017	23.334	0.023	0.023	0.000	0.000	0.000	0.000
140	A	417	GLN	0	-0.054	-0.019	26.365	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	418	ASN	0	-0.050	-0.027	29.730	0.004	0.004	0.000	0.000	0.000	0.000
142	A	419	VAL	0	0.031	0.016	31.940	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	420	THR	0	0.025	0.006	34.540	0.008	0.008	0.000	0.000	0.000	0.000
144	A	421	VAL	0	-0.046	-0.025	34.687	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	422	ASP	-1	-0.842	-0.899	37.437	0.043	0.043	0.000	0.000	0.000	0.000
146	A	423	TYR	0	-0.064	-0.048	36.244	0.000	0.000	0.000	0.000	0.000	0.000
147	A	424	GLN	0	-0.034	-0.045	41.171	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	425	ASP	-1	-0.860	-0.911	44.406	0.040	0.040	0.000	0.000	0.000	0.000
149	A	426	PRO	0	-0.055	-0.017	48.067	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	427	MET	0	-0.001	0.028	50.344	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	428	VAL	0	-0.009	-0.031	52.557	0.001	0.001	0.000	0.000	0.000	0.000
152	A	429	HIS	1	0.808	0.895	56.089	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	430	GLY	0	0.058	0.031	59.579	0.000	0.000	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.831	-0.909	60.512	0.029	0.029	0.000	0.000	0.000	0.000
155	A	432	SER	0	-0.017	-0.002	58.028	0.002	0.002	0.000	0.000	0.000	0.000
156	A	433	ASN	0	-0.058	-0.080	54.693	0.001	0.001	0.000	0.000	0.000	0.000
157	A	434	ILE	0	0.023	0.009	50.391	0.002	0.002	0.000	0.000	0.000	0.000
158	A	435	GLN	0	0.010	0.009	45.367	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	436	SER	0	-0.045	-0.037	44.971	0.002	0.002	0.000	0.000	0.000	0.000
160	A	437	ILE	0	0.021	0.033	38.263	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	438	PHE	0	0.025	0.017	37.830	0.002	0.002	0.000	0.000	0.000	0.000
162	A	439	THR	0	-0.056	-0.055	36.362	0.002	0.002	0.000	0.000	0.000	0.000
163	A	440	LYS	1	0.805	0.881	32.796	-0.069	-0.069	0.000	0.000	0.000	0.000
164	A	441	LEU	0	0.058	0.046	31.972	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	442	ASP	-1	-0.896	-0.950	33.317	0.076	0.076	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.790	-0.895	29.678	0.022	0.022	0.000	0.000	0.000	0.000
167	A	444	ASP	-1	-0.874	-0.904	32.429	0.046	0.046	0.000	0.000	0.000	0.000
168	A	445	LYS	1	0.760	0.843	33.936	-0.058	-0.058	0.000	0.000	0.000	0.000
169	A	446	GLN	0	-0.006	0.015	36.448	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	447	THR	0	-0.029	-0.020	37.569	0.000	0.000	0.000	0.000	0.000	0.000
171	A	448	ILE	0	0.011	0.006	36.778	0.002	0.002	0.000	0.000	0.000	0.000
172	A	449	GLU	-1	-0.840	-0.882	38.335	0.075	0.075	0.000	0.000	0.000	0.000
173	A	450	GLN	0	0.030	0.008	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	451	GLN	0	-0.042	-0.015	39.639	0.002	0.002	0.000	0.000	0.000	0.000
175	A	452	ILE	0	0.034	0.002	43.360	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	453	TYR	0	-0.058	-0.033	43.620	0.003	0.003	0.000	0.000	0.000	0.000
177	A	454	VAL	0	0.054	0.009	48.757	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	455	ASN	0	-0.007	-0.015	52.498	0.001	0.001	0.000	0.000	0.000	0.000
179	A	456	PRO	0	0.037	0.018	50.154	0.002	0.002	0.000	0.000	0.000	0.000
180	A	457	LEU	0	-0.039	-0.023	52.259	0.002	0.002	0.000	0.000	0.000	0.000
181	A	458	LYS	1	0.771	0.886	52.913	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	459	LYS	1	0.839	0.919	57.173	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	460	SER	0	-0.020	-0.006	60.112	0.001	0.001	0.000	0.000	0.000	0.000
184	A	461	ALA	0	-0.015	-0.008	60.753	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	462	THR	0	0.042	0.017	62.771	0.001	0.001	0.000	0.000	0.000	0.000
186	A	463	ASN	0	-0.076	-0.062	64.866	0.000	0.000	0.000	0.000	0.000	0.000
187	A	464	THR	0	0.018	0.016	58.815	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	465	LYS	1	0.731	0.860	60.014	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	466	VAL	0	0.018	0.006	53.403	0.000	0.000	0.000	0.000	0.000	0.000
190	A	467	ASP	-1	-0.824	-0.872	54.844	0.020	0.020	0.000	0.000	0.000	0.000
191	A	468	ILE	0	0.015	0.006	48.747	0.002	0.002	0.000	0.000	0.000	0.000
192	A	469	ALA	0	0.008	-0.001	50.288	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	470	GLY	0	0.044	0.032	47.590	0.001	0.001	0.000	0.000	0.000	0.000
194	A	471	SER	0	-0.028	-0.041	47.559	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	472	GLN	0	0.045	0.051	46.765	0.001	0.001	0.000	0.000	0.000	0.000
196	A	473	VAL	0	-0.042	-0.009	47.982	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	474	ASP	-1	-0.758	-0.860	49.816	0.006	0.006	0.000	0.000	0.000	0.000
198	A	475	ASP	-1	-0.822	-0.926	51.842	0.014	0.014	0.000	0.000	0.000	0.000
199	A	476	TYR	0	-0.053	-0.052	53.520	0.003	0.003	0.000	0.000	0.000	0.000
200	A	477	GLY	0	0.012	0.007	54.853	0.000	0.000	0.000	0.000	0.000	0.000
201	A	478	ASN	0	-0.115	-0.056	55.782	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	479	ILE	0	0.040	0.008	52.279	0.000	0.000	0.000	0.000	0.000	0.000
203	A	480	LYS	1	0.782	0.883	50.419	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	481	LEU	0	0.047	0.016	50.264	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	482	GLY	0	-0.013	-0.005	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	483	ASN	0	-0.085	-0.032	46.047	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	484	GLY	0	0.137	0.074	43.476	0.003	0.003	0.000	0.000	0.000	0.000
208	A	485	SER	0	-0.136	-0.076	43.555	0.002	0.002	0.000	0.000	0.000	0.000
209	A	486	THR	0	-0.005	-0.026	42.446	0.000	0.000	0.000	0.000	0.000	0.000
210	A	487	ILE	0	-0.020	-0.004	44.964	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	488	ILE	0	-0.015	-0.011	47.046	0.004	0.004	0.000	0.000	0.000	0.000
212	A	489	ASP	-1	-0.796	-0.879	49.564	0.021	0.021	0.000	0.000	0.000	0.000
213	A	490	GLN	0	0.025	0.000	51.571	0.002	0.002	0.000	0.000	0.000	0.000
214	A	491	ASN	0	-0.070	-0.027	49.239	0.003	0.003	0.000	0.000	0.000	0.000
215	A	492	THR	0	-0.016	-0.010	46.764	0.001	0.001	0.000	0.000	0.000	0.000
216	A	493	GLU	-1	-0.817	-0.890	43.933	0.063	0.063	0.000	0.000	0.000	0.000
217	A	494	ILE	0	0.013	-0.010	46.989	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	495	LYS	1	0.845	0.933	44.184	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	496	VAL	0	-0.001	-0.011	48.773	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	497	TYR	0	-0.006	-0.021	46.898	0.002	0.002	0.000	0.000	0.000	0.000
221	A	498	LYS	1	0.846	0.918	50.934	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	499	VAL	0	-0.024	-0.012	49.846	0.004	0.004	0.000	0.000	0.000	0.000
223	A	500	ASN	0	-0.003	0.004	52.545	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	501	SER	0	0.024	-0.007	54.467	0.001	0.001	0.000	0.000	0.000	0.000
225	A	502	ASP	-1	-0.892	-0.953	54.545	0.064	0.064	0.000	0.000	0.000	0.000
226	A	503	GLN	0	-0.018	-0.002	49.916	0.000	0.000	0.000	0.000	0.000	0.000
227	A	504	GLN	0	0.023	0.012	48.697	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	505	LEU	0	-0.006	-0.005	46.219	0.003	0.003	0.000	0.000	0.000	0.000
229	A	506	PRO	0	-0.009	0.006	40.854	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	507	GLN	0	0.069	0.025	42.715	0.001	0.001	0.000	0.000	0.000	0.000
231	A	508	SER	0	-0.037	-0.017	37.896	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	509	ASN	0	-0.015	-0.013	39.517	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	510	ARG	1	0.842	0.924	33.553	-0.100	-0.100	0.000	0.000	0.000	0.000
234	A	511	ILE	0	-0.012	0.002	39.782	0.006	0.006	0.000	0.000	0.000	0.000
235	A	512	TYR	0	0.012	-0.023	32.750	0.000	0.000	0.000	0.000	0.000	0.000
236	A	513	ASP	-1	-0.812	-0.885	38.093	0.110	0.110	0.000	0.000	0.000	0.000
237	A	514	PHE	0	0.020	0.007	40.848	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	515	SER	0	-0.080	-0.053	43.588	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	516	GLN	0	-0.060	-0.029	42.597	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	517	TYR	0	-0.013	-0.013	44.764	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	518	GLU	-1	-0.822	-0.892	49.224	0.055	0.055	0.000	0.000	0.000	0.000
242	A	519	ASP	-1	-0.797	-0.869	49.297	0.059	0.059	0.000	0.000	0.000	0.000
243	A	520	VAL	0	-0.027	-0.017	51.568	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	521	THR	0	-0.011	-0.024	50.929	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	522	SER	0	0.014	0.004	53.353	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	523	GLN	0	-0.043	-0.014	56.352	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	524	PHE	0	0.056	-0.001	55.950	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	525	ASP	-1	-0.870	-0.916	56.274	0.038	0.038	0.000	0.000	0.000	0.000
249	A	526	ASN	0	-0.070	-0.035	58.669	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	527	LYS	1	0.795	0.912	59.697	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	528	LYS	1	0.902	0.949	54.283	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	529	SER	0	-0.013	0.000	58.352	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	530	PHE	0	0.031	0.000	52.849	0.001	0.001	0.000	0.000	0.000	0.000
254	A	531	SER	0	-0.035	-0.021	57.104	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	532	ASN	0	-0.021	-0.013	56.652	0.000	0.000	0.000	0.000	0.000	0.000
256	A	533	ASN	0	0.022	0.018	48.984	0.001	0.001	0.000	0.000	0.000	0.000
257	A	534	VAL	0	0.018	0.018	52.057	0.000	0.000	0.000	0.000	0.000	0.000
258	A	535	ALA	0	-0.012	-0.005	52.875	0.000	0.000	0.000	0.000	0.000	0.000
259	A	536	THR	0	-0.031	-0.032	54.757	0.000	0.000	0.000	0.000	0.000	0.000
260	A	537	LEU	0	-0.023	-0.012	53.529	0.001	0.001	0.000	0.000	0.000	0.000
261	A	538	ASP	-1	-0.809	-0.897	57.375	0.025	0.025	0.000	0.000	0.000	0.000
262	A	539	PHE	0	0.011	-0.005	53.860	0.002	0.002	0.000	0.000	0.000	0.000
263	A	540	GLY	0	0.021	0.022	59.956	0.001	0.001	0.000	0.000	0.000	0.000
264	A	541	ASP	-1	-0.872	-0.936	62.989	0.026	0.026	0.000	0.000	0.000	0.000
265	A	542	ILE	0	-0.061	-0.020	58.007	0.002	0.002	0.000	0.000	0.000	0.000
266	A	543	ASN	0	0.010	0.000	61.244	0.000	0.000	0.000	0.000	0.000	0.000
267	A	544	SER	0	0.004	0.006	56.972	0.002	0.002	0.000	0.000	0.000	0.000
268	A	545	ALA	0	0.001	0.023	52.361	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	546	TYR	0	0.009	-0.017	52.346	0.001	0.001	0.000	0.000	0.000	0.000
270	A	547	ILE	0	-0.009	0.007	45.651	0.000	0.000	0.000	0.000	0.000	0.000
271	A	548	ILE	0	-0.021	-0.008	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	549	LYS	1	0.824	0.914	41.192	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	550	VAL	0	0.008	0.002	44.961	0.000	0.000	0.000	0.000	0.000	0.000
274	A	551	VAL	0	-0.033	-0.029	40.514	0.003	0.003	0.000	0.000	0.000	0.000
275	A	552	SER	0	-0.020	-0.018	43.020	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	553	LYS	1	0.830	0.887	42.152	-0.024	-0.024	0.000	0.000	0.000	0.000
277	A	554	TYR	0	0.025	0.002	34.981	0.001	0.001	0.000	0.000	0.000	0.000
278	A	555	THR	0	-0.009	-0.009	41.173	0.003	0.003	0.000	0.000	0.000	0.000
279	A	556	PRO	0	-0.009	0.006	36.581	0.000	0.000	0.000	0.000	0.000	0.000
280	A	557	THR	0	0.016	-0.012	37.931	0.002	0.002	0.000	0.000	0.000	0.000
281	A	558	SER	0	-0.087	-0.072	38.924	0.002	0.002	0.000	0.000	0.000	0.000
282	A	559	ASP	-1	-0.878	-0.904	36.232	-0.052	-0.052	0.000	0.000	0.000	0.000
283	A	560	GLY	0	-0.054	-0.012	33.850	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	561	GLU	-1	-0.857	-0.897	33.352	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	562	LEU	0	-0.065	-0.038	33.143	0.008	0.008	0.000	0.000	0.000	0.000
286	A	563	ASP	-1	-0.824	-0.933	36.425	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	564	ILE	0	-0.010	0.009	36.820	0.004	0.004	0.000	0.000	0.000	0.000
288	A	565	ALA	0	0.002	-0.003	40.417	0.000	0.000	0.000	0.000	0.000	0.000
289	A	566	GLN	0	0.006	0.051	43.247	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	567	GLY	0	0.040	0.030	45.588	0.001	0.001	0.000	0.000	0.000	0.000
291	A	568	THR	0	-0.063	-0.041	48.528	0.002	0.002	0.000	0.000	0.000	0.000
292	A	569	SER	0	-0.025	-0.034	50.843	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	570	MET	0	0.000	0.044	54.249	0.003	0.003	0.000	0.000	0.000	0.000
294	A	571	ARG	1	0.944	0.988	56.505	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	572	THR	0	0.035	0.035	60.279	0.001	0.001	0.000	0.000	0.000	0.000
296	A	573	THR	0	-0.041	-0.021	62.964	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	574	ASP	-1	-0.812	-0.910	66.778	0.018	0.018	0.000	0.000	0.000	0.000
298	A	575	LYN	0	0.049	0.009	67.745	0.000	0.000	0.000	0.000	0.000	0.000
299	A	576	TYR	0	-0.088	-0.042	71.494	0.000	0.000	0.000	0.000	0.000	0.000
300	A	577	GLY	0	-0.008	0.008	71.495	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	578	TYR	0	-0.060	-0.027	68.768	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	579	TYR	0	-0.038	-0.026	64.527	0.001	0.001	0.000	0.000	0.000	0.000
303	A	580	ASN	0	-0.017	-0.003	61.944	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	581	TYR	0	0.064	0.017	58.821	0.001	0.001	0.000	0.000	0.000	0.000
305	A	582	ALA	0	-0.039	-0.001	55.117	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	583	GLY	0	0.003	0.003	53.070	0.001	0.001	0.000	0.000	0.000	0.000
307	A	584	TYR	0	0.011	-0.015	44.979	0.000	0.000	0.000	0.000	0.000	0.000
308	A	585	SER	0	-0.073	-0.053	46.371	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	586	ASN	0	-0.031	0.006	41.233	0.002	0.002	0.000	0.000	0.000	0.000
310	A	587	PHE	0	0.014	-0.013	38.324	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	588	ILE	0	-0.020	-0.021	34.317	0.005	0.005	0.000	0.000	0.000	0.000
312	A	589	VAL	0	-0.005	0.008	36.157	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	590	THR	0	-0.010	-0.008	31.503	0.002	0.002	0.000	0.000	0.000	0.000
314	A	591	SER	0	-0.055	-0.027	29.468	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:278:ASN)