FMO DATABASE

FMODB ID: ZVKLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4485869.341338
FMO2-HF: Nuclear repulsion	4363405.280172
FMO2-HF: Total energy	-122464.061166
FMO2-MP2: Total energy	-122826.344238

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.
-7.486	-2.253	0.246	-2.395	-3.084	-0.005

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 : 0.029 / q_NPA : 0.000

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	0.051	0.027	3.346	0.447	2.352	-0.012	-0.741	-1.153	0.006
4	A	281	ASN	0	0.041	0.000	5.692	-1.084	-1.084	0.000	0.000	0.000	0.000
5	A	282	ASP	-1	-0.953	-0.983	7.475	2.420	2.420	0.000	0.000	0.000	0.000
6	A	283	LEU	0	-0.003	0.002	7.001	-0.363	-0.363	0.000	0.000	0.000	0.000
7	A	284	ILE	0	-0.024	-0.002	9.575	-0.321	-0.321	0.000	0.000	0.000	0.000
8	A	285	LYS	1	0.793	0.879	12.325	0.104	0.104	0.000	0.000	0.000	0.000
9	A	286	VAL	0	0.034	0.016	16.040	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	287	THR	0	-0.057	-0.020	18.413	0.028	0.028	0.000	0.000	0.000	0.000
11	A	288	LYS	1	0.943	0.958	21.651	-0.127	-0.127	0.000	0.000	0.000	0.000
12	A	289	GLN	0	0.029	0.041	19.368	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	290	THR	0	-0.095	-0.047	23.455	0.007	0.007	0.000	0.000	0.000	0.000
14	A	291	ILE	0	0.067	0.025	24.407	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	292	LYS	1	0.930	0.973	27.478	-0.090	-0.090	0.000	0.000	0.000	0.000
16	A	293	VAL	0	0.012	0.009	30.344	0.003	0.003	0.000	0.000	0.000	0.000
17	A	294	GLY	0	-0.023	0.005	32.653	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	295	ASP	-1	-0.908	-0.951	33.622	0.069	0.069	0.000	0.000	0.000	0.000
19	A	296	GLY	0	0.048	0.001	33.423	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	297	LYS	1	0.855	0.929	34.201	-0.040	-0.040	0.000	0.000	0.000	0.000
21	A	298	ASP	-1	-0.883	-0.948	33.702	0.019	0.019	0.000	0.000	0.000	0.000
22	A	299	ASN	0	-0.048	-0.005	27.863	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	300	VAL	0	0.026	-0.003	30.803	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	301	ALA	0	0.014	0.015	27.515	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	302	ALA	0	0.000	-0.011	29.374	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	303	ALA	0	0.037	0.051	30.989	0.017	0.017	0.000	0.000	0.000	0.000
27	A	304	HIS	1	0.795	0.879	31.701	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	305	ASP	-1	-0.830	-0.903	36.095	0.047	0.047	0.000	0.000	0.000	0.000
29	A	306	GLY	0	0.030	0.022	37.142	0.006	0.006	0.000	0.000	0.000	0.000
30	A	307	LYS	1	0.896	0.962	35.370	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	308	ASP	-1	-0.893	-0.960	30.172	0.084	0.084	0.000	0.000	0.000	0.000
32	A	309	ILE	0	-0.066	-0.036	26.818	0.010	0.010	0.000	0.000	0.000	0.000
33	A	310	GLU	-1	-0.847	-0.929	27.014	0.070	0.070	0.000	0.000	0.000	0.000
34	A	311	TYR	0	-0.051	-0.050	18.990	0.039	0.039	0.000	0.000	0.000	0.000
35	A	312	ASP	-1	-0.832	-0.891	23.420	0.049	0.049	0.000	0.000	0.000	0.000
36	A	313	THR	0	-0.024	-0.034	18.457	0.030	0.030	0.000	0.000	0.000	0.000
37	A	314	GLU	-1	-0.778	-0.909	20.446	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	315	PHE	0	-0.022	-0.022	13.811	0.085	0.085	0.000	0.000	0.000	0.000
39	A	316	THR	0	0.018	0.008	16.510	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	317	ILE	0	0.015	0.002	10.629	0.130	0.130	0.000	0.000	0.000	0.000
41	A	318	ASP	-1	-0.896	-0.939	10.915	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	319	ASN	0	0.090	0.041	11.399	-0.196	-0.196	0.000	0.000	0.000	0.000
43	A	320	LYS	1	0.878	0.941	9.308	-0.174	-0.174	0.000	0.000	0.000	0.000
44	A	321	VAL	0	-0.061	-0.006	6.712	-0.273	-0.273	0.000	0.000	0.000	0.000
45	A	322	LYS	1	0.925	0.960	4.127	5.216	5.333	-0.001	-0.006	-0.110	0.000
46	A	323	LYS	1	0.957	0.972	6.636	0.990	0.990	0.000	0.000	0.000	0.000
47	A	324	GLY	0	-0.100	-0.056	6.234	-0.378	-0.378	0.000	0.000	0.000	0.000
48	A	325	ASP	-1	-0.819	-0.899	2.932	-13.204	-11.007	0.232	-1.230	-1.198	-0.011
49	A	326	THR	0	-0.027	-0.026	3.411	2.007	3.033	0.028	-0.412	-0.642	0.000
50	A	327	MET	0	-0.012	0.009	5.104	0.852	0.840	-0.001	-0.006	0.019	0.000
51	A	328	THR	0	0.000	0.004	8.150	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	329	ILE	0	0.015	0.016	10.569	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	330	ASN	0	-0.046	-0.014	14.193	0.136	0.136	0.000	0.000	0.000	0.000
54	A	331	TYR	0	0.078	0.021	16.454	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	332	ASP	-1	-0.758	-0.861	19.950	0.456	0.456	0.000	0.000	0.000	0.000
56	A	333	LYS	1	0.922	0.941	18.876	-0.742	-0.742	0.000	0.000	0.000	0.000
57	A	334	ASN	0	-0.004	-0.002	23.440	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	335	VAL	0	0.014	0.026	23.754	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	336	ILE	0	-0.052	-0.023	24.194	0.036	0.036	0.000	0.000	0.000	0.000
60	A	337	PRO	0	0.056	0.026	21.210	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	338	SER	0	0.080	0.029	24.011	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	339	ASP	-1	-0.909	-0.948	27.217	0.113	0.113	0.000	0.000	0.000	0.000
63	A	340	LEU	0	0.034	0.025	29.731	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	341	THR	0	0.027	0.012	27.276	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	342	ASP	-1	-0.929	-0.970	23.988	0.088	0.088	0.000	0.000	0.000	0.000
66	A	343	LYS	1	0.859	0.912	23.441	0.003	0.003	0.000	0.000	0.000	0.000
67	A	344	ASN	0	0.014	0.029	23.235	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	345	ASP	-1	-0.910	-0.943	17.982	-0.177	-0.177	0.000	0.000	0.000	0.000
69	A	346	PRO	0	-0.093	-0.046	15.589	0.027	0.027	0.000	0.000	0.000	0.000
70	A	347	ILE	0	0.044	0.031	18.385	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	348	ASP	-1	-0.839	-0.929	16.557	-0.452	-0.452	0.000	0.000	0.000	0.000
72	A	349	ILE	0	-0.056	-0.022	13.239	0.061	0.061	0.000	0.000	0.000	0.000
73	A	350	THR	0	0.033	0.013	16.929	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	351	ASP	-1	-0.806	-0.906	19.513	-0.311	-0.311	0.000	0.000	0.000	0.000
75	A	352	PRO	0	-0.028	-0.028	21.194	0.015	0.015	0.000	0.000	0.000	0.000
76	A	353	SER	0	-0.029	-0.011	24.469	0.029	0.029	0.000	0.000	0.000	0.000
77	A	354	GLY	0	-0.022	0.002	23.526	0.008	0.008	0.000	0.000	0.000	0.000
78	A	355	GLU	-1	-0.961	-0.960	20.165	-0.475	-0.475	0.000	0.000	0.000	0.000
79	A	356	VAL	0	0.022	0.001	15.610	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	357	ILE	0	-0.003	0.008	13.297	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	358	ALA	0	-0.040	-0.039	11.140	-0.247	-0.247	0.000	0.000	0.000	0.000
82	A	359	LYS	1	0.961	1.007	11.880	0.975	0.975	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.031	0.003	11.505	-0.144	-0.144	0.000	0.000	0.000	0.000
84	A	361	THR	0	-0.003	0.015	11.357	0.061	0.061	0.000	0.000	0.000	0.000
85	A	362	PHE	0	0.065	0.016	13.390	0.114	0.114	0.000	0.000	0.000	0.000
86	A	363	ASP	-1	-0.833	-0.901	13.744	0.579	0.579	0.000	0.000	0.000	0.000
87	A	364	LYS	1	0.963	0.946	15.667	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	365	ALA	0	-0.066	-0.022	16.906	0.006	0.006	0.000	0.000	0.000	0.000
89	A	366	THR	0	-0.044	-0.025	13.502	0.009	0.009	0.000	0.000	0.000	0.000
90	A	367	LYS	1	0.827	0.915	16.452	-0.296	-0.296	0.000	0.000	0.000	0.000
91	A	368	GLN	0	-0.019	-0.008	10.914	0.112	0.112	0.000	0.000	0.000	0.000
92	A	369	ILE	0	-0.016	0.006	12.853	-0.069	-0.069	0.000	0.000	0.000	0.000
93	A	370	THR	0	-0.013	-0.006	7.247	0.338	0.338	0.000	0.000	0.000	0.000
94	A	371	TYR	0	-0.039	-0.038	9.518	-0.168	-0.168	0.000	0.000	0.000	0.000
95	A	372	THR	0	-0.026	-0.025	6.549	-0.409	-0.409	0.000	0.000	0.000	0.000
96	A	373	PHE	0	0.021	0.011	6.847	0.527	0.527	0.000	0.000	0.000	0.000
97	A	374	THR	0	0.001	-0.017	9.329	-0.384	-0.384	0.000	0.000	0.000	0.000
98	A	375	ASP	-1	-0.917	-0.986	11.513	-1.103	-1.103	0.000	0.000	0.000	0.000
99	A	376	TYR	0	0.007	0.008	13.438	0.039	0.039	0.000	0.000	0.000	0.000
100	A	377	VAL	0	-0.059	-0.040	9.094	0.106	0.106	0.000	0.000	0.000	0.000
101	A	378	ASP	-1	-0.853	-0.921	10.880	-1.788	-1.788	0.000	0.000	0.000	0.000
102	A	379	LYS	1	0.811	0.904	13.428	0.854	0.854	0.000	0.000	0.000	0.000
103	A	380	TYR	0	-0.017	0.011	16.111	0.088	0.088	0.000	0.000	0.000	0.000
104	A	381	GLU	-1	-0.937	-0.965	15.880	-0.435	-0.435	0.000	0.000	0.000	0.000
105	A	382	ASP	-1	-0.961	-0.990	17.180	-0.196	-0.196	0.000	0.000	0.000	0.000
106	A	383	ILE	0	-0.014	0.009	13.832	0.052	0.052	0.000	0.000	0.000	0.000
107	A	384	LYS	1	0.886	0.925	16.692	0.138	0.138	0.000	0.000	0.000	0.000
108	A	385	SER	0	-0.001	0.007	16.362	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.800	0.892	18.538	0.026	0.026	0.000	0.000	0.000	0.000
110	A	387	LEU	0	0.004	0.020	16.686	-0.036	-0.036	0.000	0.000	0.000	0.000
111	A	388	THR	0	0.008	0.001	20.596	0.040	0.040	0.000	0.000	0.000	0.000
112	A	389	LEU	0	-0.023	0.000	18.096	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	390	TYR	0	0.048	0.020	22.694	0.021	0.021	0.000	0.000	0.000	0.000
114	A	391	SER	0	-0.102	-0.047	24.301	0.015	0.015	0.000	0.000	0.000	0.000
115	A	392	TYR	0	0.009	0.010	26.332	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	393	ILE	0	0.052	0.019	28.261	0.023	0.023	0.000	0.000	0.000	0.000
117	A	394	ASP	-1	-0.835	-0.932	28.222	0.208	0.208	0.000	0.000	0.000	0.000
118	A	395	LYS	1	0.923	0.955	30.207	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	396	LYS	1	0.853	0.943	30.349	-0.192	-0.192	0.000	0.000	0.000	0.000
120	A	397	THR	0	-0.071	-0.034	29.095	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	398	VAL	0	0.001	0.014	31.829	0.004	0.004	0.000	0.000	0.000	0.000
122	A	399	PRO	0	0.008	0.022	34.617	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	400	ASN	0	-0.003	-0.019	37.759	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	401	GLU	-1	-0.806	-0.897	38.449	0.123	0.123	0.000	0.000	0.000	0.000
125	A	402	THR	0	-0.030	-0.022	36.059	0.002	0.002	0.000	0.000	0.000	0.000
126	A	403	SER	0	-0.012	0.006	36.316	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	404	LEU	0	-0.019	-0.005	30.310	0.009	0.009	0.000	0.000	0.000	0.000
128	A	405	ASN	0	-0.009	-0.008	28.802	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	406	LEU	0	-0.027	-0.005	26.390	0.010	0.010	0.000	0.000	0.000	0.000
130	A	407	THR	0	-0.002	-0.029	21.248	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	408	PHE	0	-0.001	0.008	20.482	0.010	0.010	0.000	0.000	0.000	0.000
132	A	409	ALA	0	0.006	-0.001	16.109	0.043	0.043	0.000	0.000	0.000	0.000
133	A	410	THR	0	0.058	0.035	15.103	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	411	ALA	0	-0.009	-0.008	11.504	0.041	0.041	0.000	0.000	0.000	0.000
135	A	412	GLY	0	0.002	0.000	12.354	0.216	0.216	0.000	0.000	0.000	0.000
136	A	413	LYS	1	0.807	0.913	12.669	-1.207	-1.207	0.000	0.000	0.000	0.000
137	A	414	GLU	-1	-0.902	-0.956	16.703	0.738	0.738	0.000	0.000	0.000	0.000
138	A	415	THR	0	-0.063	-0.027	19.581	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	416	SER	0	0.036	0.019	23.125	0.019	0.019	0.000	0.000	0.000	0.000
140	A	417	GLN	0	-0.079	-0.027	26.055	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	418	ASN	0	-0.038	-0.010	29.329	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	419	VAL	0	0.006	0.001	31.213	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	420	THR	0	0.009	-0.002	33.907	0.007	0.007	0.000	0.000	0.000	0.000
144	A	421	VAL	0	-0.029	-0.021	34.236	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	422	ASP	-1	-0.897	-0.935	36.927	0.098	0.098	0.000	0.000	0.000	0.000
146	A	423	TYR	0	-0.121	-0.101	35.525	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	424	GLN	0	-0.023	-0.015	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	425	ASP	-1	-0.836	-0.891	43.438	0.079	0.079	0.000	0.000	0.000	0.000
149	A	426	PRO	0	-0.084	-0.035	47.046	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	427	MET	0	0.005	0.024	49.251	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	428	VAL	0	-0.025	-0.039	51.688	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	429	HIS	1	0.825	0.888	55.133	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	430	GLY	0	0.041	0.024	58.569	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.892	-0.980	59.661	0.042	0.042	0.000	0.000	0.000	0.000
155	A	432	SER	0	-0.042	-0.008	57.167	0.002	0.002	0.000	0.000	0.000	0.000
156	A	433	ASN	0	-0.059	-0.061	53.551	0.004	0.004	0.000	0.000	0.000	0.000
157	A	434	ILE	0	0.009	0.009	49.771	0.001	0.001	0.000	0.000	0.000	0.000
158	A	435	GLN	0	0.023	0.008	44.510	0.000	0.000	0.000	0.000	0.000	0.000
159	A	436	SER	0	-0.032	-0.025	44.431	0.000	0.000	0.000	0.000	0.000	0.000
160	A	437	ILE	0	0.034	0.044	37.627	0.001	0.001	0.000	0.000	0.000	0.000
161	A	438	PHE	0	0.035	0.012	37.368	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	439	THR	0	-0.090	-0.067	35.723	0.006	0.006	0.000	0.000	0.000	0.000
163	A	440	LYS	1	0.930	0.960	32.365	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	441	LEU	0	0.030	0.020	31.333	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	442	ASP	-1	-0.960	-0.993	32.281	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.875	-0.960	29.783	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	444	ASP	-1	-0.979	-0.967	31.889	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	445	LYS	1	0.844	0.918	33.540	0.016	0.016	0.000	0.000	0.000	0.000
169	A	446	GLN	0	-0.017	0.001	35.877	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	447	THR	0	-0.011	-0.017	36.956	0.002	0.002	0.000	0.000	0.000	0.000
171	A	448	ILE	0	0.005	0.002	36.476	0.001	0.001	0.000	0.000	0.000	0.000
172	A	449	GLU	-1	-0.868	-0.917	37.917	0.059	0.059	0.000	0.000	0.000	0.000
173	A	450	GLN	0	0.018	0.004	39.067	0.001	0.001	0.000	0.000	0.000	0.000
174	A	451	GLN	0	-0.015	0.005	39.220	0.004	0.004	0.000	0.000	0.000	0.000
175	A	452	ILE	0	0.030	0.005	42.966	0.002	0.002	0.000	0.000	0.000	0.000
176	A	453	TYR	0	-0.069	-0.035	43.147	0.001	0.001	0.000	0.000	0.000	0.000
177	A	454	VAL	0	0.045	0.005	48.139	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	455	ASN	0	0.006	0.002	51.891	0.003	0.003	0.000	0.000	0.000	0.000
179	A	456	PRO	0	0.025	0.013	49.374	0.002	0.002	0.000	0.000	0.000	0.000
180	A	457	LEU	0	-0.027	-0.019	51.446	0.003	0.003	0.000	0.000	0.000	0.000
181	A	458	LYS	1	0.788	0.909	51.826	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	459	LYS	1	0.912	0.983	56.314	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	460	SER	0	-0.017	-0.007	59.385	0.000	0.000	0.000	0.000	0.000	0.000
184	A	461	ALA	0	-0.006	0.008	59.965	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	462	THR	0	0.033	0.016	62.002	0.000	0.000	0.000	0.000	0.000	0.000
186	A	463	ASN	0	-0.017	-0.019	64.158	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	464	THR	0	-0.003	-0.006	57.912	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	465	LYS	1	0.811	0.915	59.284	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	466	VAL	0	0.012	0.001	52.527	0.001	0.001	0.000	0.000	0.000	0.000
190	A	467	ASP	-1	-0.821	-0.879	54.469	0.014	0.014	0.000	0.000	0.000	0.000
191	A	468	ILE	0	-0.014	-0.014	48.309	0.003	0.003	0.000	0.000	0.000	0.000
192	A	469	ALA	0	0.029	0.009	50.046	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	470	GLY	0	0.043	0.030	47.180	0.002	0.002	0.000	0.000	0.000	0.000
194	A	471	SER	0	-0.032	-0.027	47.306	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	472	GLN	0	0.041	0.028	46.365	0.003	0.003	0.000	0.000	0.000	0.000
196	A	473	VAL	0	-0.041	-0.017	47.665	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	474	ASP	-1	-0.800	-0.902	49.647	0.018	0.018	0.000	0.000	0.000	0.000
198	A	475	ASP	-1	-0.801	-0.917	50.533	0.034	0.034	0.000	0.000	0.000	0.000
199	A	476	TYR	0	-0.097	-0.068	52.850	0.003	0.003	0.000	0.000	0.000	0.000
200	A	477	GLY	0	-0.005	-0.017	54.110	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	478	ASN	0	-0.086	-0.028	55.057	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	479	ILE	0	0.028	0.007	52.151	0.001	0.001	0.000	0.000	0.000	0.000
203	A	480	LYS	1	0.845	0.925	50.318	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	481	LEU	0	0.042	0.017	49.968	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	482	GLY	0	-0.019	-0.018	48.442	0.000	0.000	0.000	0.000	0.000	0.000
206	A	483	ASN	0	-0.065	-0.019	45.410	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	484	GLY	0	0.151	0.092	43.032	0.004	0.004	0.000	0.000	0.000	0.000
208	A	485	SER	0	-0.145	-0.076	43.098	0.002	0.002	0.000	0.000	0.000	0.000
209	A	486	THR	0	-0.018	-0.027	42.146	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	487	ILE	0	-0.003	0.005	44.598	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	488	ILE	0	-0.076	-0.040	46.783	0.003	0.003	0.000	0.000	0.000	0.000
212	A	489	ASP	-1	-0.852	-0.949	49.373	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	490	GLN	0	-0.025	-0.015	51.327	0.001	0.001	0.000	0.000	0.000	0.000
214	A	491	ASN	0	-0.069	-0.038	48.648	0.003	0.003	0.000	0.000	0.000	0.000
215	A	492	THR	0	-0.042	0.002	46.457	0.000	0.000	0.000	0.000	0.000	0.000
216	A	493	GLU	-1	-0.957	-0.968	43.711	0.030	0.030	0.000	0.000	0.000	0.000
217	A	494	ILE	0	0.007	-0.014	46.374	0.002	0.002	0.000	0.000	0.000	0.000
218	A	495	LYS	1	0.925	0.969	43.876	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	496	VAL	0	0.012	-0.004	48.373	0.002	0.002	0.000	0.000	0.000	0.000
220	A	497	TYR	0	0.008	0.007	45.600	0.000	0.000	0.000	0.000	0.000	0.000
221	A	498	LYS	1	0.944	0.971	50.237	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	499	VAL	0	-0.024	0.003	49.288	0.003	0.003	0.000	0.000	0.000	0.000
223	A	500	ASN	0	0.027	0.011	51.886	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	501	SER	0	0.016	-0.033	53.409	0.002	0.002	0.000	0.000	0.000	0.000
225	A	502	ASP	-1	-0.923	-0.947	53.674	0.081	0.081	0.000	0.000	0.000	0.000
226	A	503	GLN	0	0.006	0.018	48.657	0.001	0.001	0.000	0.000	0.000	0.000
227	A	504	GLN	0	-0.024	-0.031	47.796	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	505	LEU	0	-0.020	-0.003	45.547	0.003	0.003	0.000	0.000	0.000	0.000
229	A	506	PRO	0	-0.005	0.010	40.511	0.001	0.001	0.000	0.000	0.000	0.000
230	A	507	GLN	0	0.120	0.053	41.892	0.000	0.000	0.000	0.000	0.000	0.000
231	A	508	SER	0	0.012	0.021	37.320	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	509	ASN	0	-0.022	-0.022	39.125	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	510	ARG	1	0.894	0.963	32.610	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	511	ILE	0	-0.033	-0.021	38.873	0.010	0.010	0.000	0.000	0.000	0.000
235	A	512	TYR	0	0.034	-0.002	32.518	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	513	ASP	-1	-0.850	-0.908	37.625	0.108	0.108	0.000	0.000	0.000	0.000
237	A	514	PHE	0	0.020	-0.014	40.222	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	515	SER	0	-0.092	-0.041	42.792	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	516	GLN	0	-0.019	-0.017	42.099	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	517	TYR	0	-0.039	-0.015	44.057	0.000	0.000	0.000	0.000	0.000	0.000
241	A	518	GLU	-1	-0.906	-0.949	48.536	0.052	0.052	0.000	0.000	0.000	0.000
242	A	519	ASP	-1	-0.845	-0.899	49.246	0.045	0.045	0.000	0.000	0.000	0.000
243	A	520	VAL	0	-0.034	-0.025	50.930	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	521	THR	0	0.023	-0.013	50.455	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	522	SER	0	-0.001	0.003	52.924	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	523	GLN	0	-0.013	-0.002	55.939	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	524	PHE	0	-0.002	-0.033	55.204	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	525	ASP	-1	-0.922	-0.945	56.197	0.020	0.020	0.000	0.000	0.000	0.000
249	A	526	ASN	0	-0.078	-0.046	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	527	LYS	1	0.853	0.953	58.842	-0.029	-0.029	0.000	0.000	0.000	0.000
251	A	528	LYS	1	0.980	0.996	53.578	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	529	SER	0	-0.054	-0.009	57.995	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	530	PHE	0	0.063	0.012	52.893	0.001	0.001	0.000	0.000	0.000	0.000
254	A	531	SER	0	-0.046	-0.025	56.897	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	532	ASN	0	-0.031	-0.022	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	533	ASN	0	0.063	0.048	48.760	0.000	0.000	0.000	0.000	0.000	0.000
257	A	534	VAL	0	0.018	0.013	51.790	0.002	0.002	0.000	0.000	0.000	0.000
258	A	535	ALA	0	-0.024	-0.004	52.513	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	536	THR	0	-0.008	-0.016	54.370	0.001	0.001	0.000	0.000	0.000	0.000
260	A	537	LEU	0	-0.055	-0.039	52.897	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	538	ASP	-1	-0.880	-0.952	56.914	0.024	0.024	0.000	0.000	0.000	0.000
262	A	539	PHE	0	0.004	-0.020	53.260	0.001	0.001	0.000	0.000	0.000	0.000
263	A	540	GLY	0	0.001	0.018	59.419	0.001	0.001	0.000	0.000	0.000	0.000
264	A	541	ASP	-1	-0.880	-0.951	62.132	0.031	0.031	0.000	0.000	0.000	0.000
265	A	542	ILE	0	-0.075	-0.017	57.147	0.001	0.001	0.000	0.000	0.000	0.000
266	A	543	ASN	0	0.023	-0.002	60.355	0.000	0.000	0.000	0.000	0.000	0.000
267	A	544	SER	0	-0.014	0.000	55.852	0.003	0.003	0.000	0.000	0.000	0.000
268	A	545	ALA	0	0.001	0.014	51.361	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	546	TYR	0	0.005	-0.011	51.651	0.000	0.000	0.000	0.000	0.000	0.000
270	A	547	ILE	0	-0.007	0.004	44.963	0.001	0.001	0.000	0.000	0.000	0.000
271	A	548	ILE	0	0.010	0.006	47.692	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	549	LYS	1	0.896	0.969	40.748	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	550	VAL	0	-0.016	-0.011	43.997	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	551	VAL	0	0.037	0.023	40.356	0.002	0.002	0.000	0.000	0.000	0.000
275	A	552	SER	0	-0.058	-0.045	42.275	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	553	LYS	1	0.994	1.001	41.519	0.013	0.013	0.000	0.000	0.000	0.000
277	A	554	TYR	0	0.055	0.032	34.693	0.006	0.006	0.000	0.000	0.000	0.000
278	A	555	THR	0	-0.042	-0.029	40.791	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	556	PRO	0	-0.006	0.013	36.352	0.003	0.003	0.000	0.000	0.000	0.000
280	A	557	THR	0	0.029	0.003	37.774	0.001	0.001	0.000	0.000	0.000	0.000
281	A	558	SER	0	-0.070	-0.053	38.440	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	559	ASP	-1	-0.930	-0.963	36.078	-0.098	-0.098	0.000	0.000	0.000	0.000
283	A	560	GLY	0	-0.017	0.014	33.841	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	561	GLU	-1	-0.894	-0.931	32.815	-0.087	-0.087	0.000	0.000	0.000	0.000
285	A	562	LEU	0	-0.079	-0.053	32.710	0.008	0.008	0.000	0.000	0.000	0.000
286	A	563	ASP	-1	-0.811	-0.913	35.994	-0.029	-0.029	0.000	0.000	0.000	0.000
287	A	564	ILE	0	-0.030	-0.016	36.667	0.003	0.003	0.000	0.000	0.000	0.000
288	A	565	ALA	0	0.013	-0.001	40.172	0.005	0.005	0.000	0.000	0.000	0.000
289	A	566	GLN	0	-0.019	0.007	42.977	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	567	GLY	0	0.026	0.026	45.096	0.005	0.005	0.000	0.000	0.000	0.000
291	A	568	THR	0	-0.080	-0.049	47.841	0.000	0.000	0.000	0.000	0.000	0.000
292	A	569	SER	0	0.005	-0.003	50.315	0.001	0.001	0.000	0.000	0.000	0.000
293	A	570	MET	0	0.003	0.047	53.589	0.001	0.001	0.000	0.000	0.000	0.000
294	A	571	ARG	1	0.919	0.963	55.953	-0.020	-0.020	0.000	0.000	0.000	0.000
295	A	572	THR	0	0.014	-0.006	59.607	0.001	0.001	0.000	0.000	0.000	0.000
296	A	573	THR	0	-0.059	-0.025	62.207	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	574	ASP	-1	-0.783	-0.900	65.992	0.027	0.027	0.000	0.000	0.000	0.000
298	A	575	LYN	0	0.038	0.001	66.986	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	576	TYR	0	-0.089	-0.046	70.668	0.000	0.000	0.000	0.000	0.000	0.000
300	A	577	GLY	0	0.001	0.012	70.696	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	578	TYR	0	-0.054	-0.021	68.200	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	579	TYR	0	-0.038	-0.019	63.758	0.001	0.001	0.000	0.000	0.000	0.000
303	A	580	ASN	0	0.007	0.015	61.008	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	581	TYR	0	0.044	0.009	57.906	0.000	0.000	0.000	0.000	0.000	0.000
305	A	582	ALA	0	-0.023	0.023	54.061	0.000	0.000	0.000	0.000	0.000	0.000
306	A	583	GLY	0	0.003	-0.006	52.328	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	584	TYR	0	0.007	-0.015	44.248	0.003	0.003	0.000	0.000	0.000	0.000
308	A	585	SER	0	0.008	0.011	45.500	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	586	ASN	0	-0.060	-0.018	40.544	0.003	0.003	0.000	0.000	0.000	0.000
310	A	587	PHE	0	0.014	-0.010	37.743	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	588	ILE	0	-0.015	-0.017	33.849	0.009	0.009	0.000	0.000	0.000	0.000
312	A	589	VAL	0	-0.002	0.006	35.678	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	590	THR	0	-0.011	0.001	31.169	0.005	0.005	0.000	0.000	0.000	0.000
314	A	591	SER	0	-0.030	0.008	29.181	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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