FMO DATABASE

FMODB ID: R86M8

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4487997.800212
FMO2-HF: Nuclear repulsion	4365530.404663
FMO2-HF: Total energy	-122467.395549
FMO2-MP2: Total energy	-122829.717184

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.
-12.415	-5.362	1.564	-4	-4.616	-0.014

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 : 0.045 / q_NPA : 0.023

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	0.046	0.022	3.669	-2.391	0.737	-0.030	-1.625	-1.474	0.010
4	A	281	ASN	0	0.046	0.010	5.956	-0.293	-0.293	0.000	0.000	0.000	0.000
5	A	282	ASP	-1	-0.929	-0.972	7.811	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	283	LEU	0	-0.004	0.001	7.432	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	284	ILE	0	-0.021	-0.007	9.785	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	285	LYS	1	0.809	0.909	12.695	0.682	0.682	0.000	0.000	0.000	0.000
9	A	286	VAL	0	0.033	0.013	16.433	-0.044	-0.044	0.000	0.000	0.000	0.000
10	A	287	THR	0	-0.074	-0.035	18.767	0.011	0.011	0.000	0.000	0.000	0.000
11	A	288	LYS	1	0.946	0.969	21.981	0.057	0.057	0.000	0.000	0.000	0.000
12	A	289	GLN	0	0.026	0.016	19.735	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	290	THR	0	-0.084	-0.040	23.625	0.015	0.015	0.000	0.000	0.000	0.000
14	A	291	ILE	0	0.051	0.018	24.603	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	292	LYS	1	0.836	0.919	27.706	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	293	VAL	0	0.012	0.006	30.497	0.003	0.003	0.000	0.000	0.000	0.000
17	A	294	GLY	0	-0.007	0.014	32.737	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	295	ASP	-1	-0.849	-0.909	33.659	0.024	0.024	0.000	0.000	0.000	0.000
19	A	296	GLY	0	0.053	-0.004	33.463	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	297	LYS	1	0.701	0.822	34.235	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	298	ASP	-1	-0.812	-0.895	33.900	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	299	ASN	0	-0.066	-0.024	28.142	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	300	VAL	0	0.032	0.002	30.978	0.001	0.001	0.000	0.000	0.000	0.000
24	A	301	ALA	0	0.010	0.014	27.503	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	302	ALA	0	0.006	-0.006	29.395	0.002	0.002	0.000	0.000	0.000	0.000
26	A	303	ALA	0	0.029	0.045	31.020	0.010	0.010	0.000	0.000	0.000	0.000
27	A	304	HIS	1	0.737	0.855	31.985	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	305	ASP	-1	-0.815	-0.890	36.129	0.028	0.028	0.000	0.000	0.000	0.000
29	A	306	GLY	0	0.034	0.025	37.178	0.005	0.005	0.000	0.000	0.000	0.000
30	A	307	LYS	1	0.811	0.898	35.599	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	308	ASP	-1	-0.839	-0.924	30.161	0.030	0.030	0.000	0.000	0.000	0.000
32	A	309	ILE	0	-0.071	-0.032	27.051	0.003	0.003	0.000	0.000	0.000	0.000
33	A	310	GLU	-1	-0.772	-0.881	27.059	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	311	TYR	0	-0.039	-0.046	19.074	0.023	0.023	0.000	0.000	0.000	0.000
35	A	312	ASP	-1	-0.771	-0.847	23.457	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	313	THR	0	-0.027	-0.039	18.484	0.004	0.004	0.000	0.000	0.000	0.000
37	A	314	GLU	-1	-0.784	-0.895	20.640	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	315	PHE	0	-0.028	-0.027	14.032	0.037	0.037	0.000	0.000	0.000	0.000
39	A	316	THR	0	0.056	0.033	16.756	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	317	ILE	0	-0.012	-0.011	10.777	0.027	0.027	0.000	0.000	0.000	0.000
41	A	318	ASP	-1	-0.853	-0.911	11.280	-0.796	-0.796	0.000	0.000	0.000	0.000
42	A	319	ASN	0	0.111	0.040	11.578	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	320	LYS	1	0.803	0.895	9.567	0.890	0.890	0.000	0.000	0.000	0.000
44	A	321	VAL	0	-0.066	-0.007	6.723	-0.395	-0.395	0.000	0.000	0.000	0.000
45	A	322	LYS	1	0.886	0.926	3.348	5.273	5.496	0.001	-0.054	-0.169	0.000
46	A	323	LYS	1	0.882	0.914	6.386	0.466	0.466	0.000	0.000	0.000	0.000
47	A	324	GLY	0	-0.082	-0.041	6.285	-0.047	-0.047	0.000	0.000	0.000	0.000
48	A	325	ASP	-1	-0.812	-0.880	2.333	-15.903	-13.459	1.538	-1.831	-2.151	-0.025
49	A	326	THR	0	-0.021	-0.027	3.010	2.846	4.140	0.056	-0.483	-0.867	0.001
50	A	327	MET	0	-0.024	0.002	5.135	0.212	0.176	-0.001	-0.007	0.045	0.000
51	A	328	THR	0	0.006	0.008	8.277	0.106	0.106	0.000	0.000	0.000	0.000
52	A	329	ILE	0	0.005	0.011	10.897	-0.081	-0.081	0.000	0.000	0.000	0.000
53	A	330	ASN	0	-0.045	-0.005	14.404	0.129	0.129	0.000	0.000	0.000	0.000
54	A	331	TYR	0	0.104	0.045	16.780	-0.057	-0.057	0.000	0.000	0.000	0.000
55	A	332	ASP	-1	-0.739	-0.859	20.261	0.315	0.315	0.000	0.000	0.000	0.000
56	A	333	LYS	1	0.880	0.922	19.127	-0.457	-0.457	0.000	0.000	0.000	0.000
57	A	334	ASN	0	-0.047	-0.027	23.732	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	335	VAL	0	-0.001	0.016	24.045	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	336	ILE	0	-0.053	-0.026	24.439	0.034	0.034	0.000	0.000	0.000	0.000
60	A	337	PRO	0	0.034	0.016	21.345	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	338	SER	0	0.079	0.024	24.249	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	339	ASP	-1	-0.857	-0.897	27.386	0.098	0.098	0.000	0.000	0.000	0.000
63	A	340	LEU	0	0.027	0.037	29.941	0.002	0.002	0.000	0.000	0.000	0.000
64	A	341	THR	0	0.038	0.014	27.530	0.002	0.002	0.000	0.000	0.000	0.000
65	A	342	ASP	-1	-0.858	-0.929	24.170	0.139	0.139	0.000	0.000	0.000	0.000
66	A	343	LYS	1	0.879	0.930	23.557	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	344	ASN	0	0.004	0.024	23.432	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	345	ASP	-1	-0.895	-0.934	18.015	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	346	PRO	0	-0.104	-0.042	15.731	0.006	0.006	0.000	0.000	0.000	0.000
70	A	347	ILE	0	0.050	0.027	18.412	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	348	ASP	-1	-0.765	-0.876	16.576	-0.372	-0.372	0.000	0.000	0.000	0.000
72	A	349	ILE	0	-0.041	-0.008	13.244	0.031	0.031	0.000	0.000	0.000	0.000
73	A	350	THR	0	0.024	0.006	16.948	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	351	ASP	-1	-0.796	-0.869	19.467	-0.343	-0.343	0.000	0.000	0.000	0.000
75	A	352	PRO	0	-0.015	-0.022	21.097	0.022	0.022	0.000	0.000	0.000	0.000
76	A	353	SER	0	-0.048	-0.034	23.810	0.027	0.027	0.000	0.000	0.000	0.000
77	A	354	GLY	0	-0.028	-0.004	23.460	0.017	0.017	0.000	0.000	0.000	0.000
78	A	355	GLU	-1	-0.949	-0.955	19.779	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	356	VAL	0	0.008	0.000	15.597	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	357	ILE	0	-0.006	0.009	13.183	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	358	ALA	0	-0.031	-0.032	11.128	-0.216	-0.216	0.000	0.000	0.000	0.000
82	A	359	LYS	1	0.874	0.933	11.907	0.536	0.536	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.011	0.000	11.527	-0.116	-0.116	0.000	0.000	0.000	0.000
84	A	361	THR	0	0.041	0.027	12.045	0.008	0.008	0.000	0.000	0.000	0.000
85	A	362	PHE	0	0.020	-0.004	13.459	0.070	0.070	0.000	0.000	0.000	0.000
86	A	363	ASP	-1	-0.786	-0.860	13.975	0.601	0.601	0.000	0.000	0.000	0.000
87	A	364	LYS	1	0.853	0.899	15.829	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	365	ALA	0	-0.059	-0.021	17.130	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	366	THR	0	-0.052	-0.059	13.834	0.003	0.003	0.000	0.000	0.000	0.000
90	A	367	LYS	1	0.833	0.928	16.682	-0.270	-0.270	0.000	0.000	0.000	0.000
91	A	368	GLN	0	-0.017	-0.018	11.169	0.109	0.109	0.000	0.000	0.000	0.000
92	A	369	ILE	0	-0.010	0.005	13.009	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	370	THR	0	-0.010	-0.006	7.328	0.217	0.217	0.000	0.000	0.000	0.000
94	A	371	TYR	0	-0.025	-0.037	9.561	-0.072	-0.072	0.000	0.000	0.000	0.000
95	A	372	THR	0	-0.013	-0.019	6.432	-0.386	-0.386	0.000	0.000	0.000	0.000
96	A	373	PHE	0	0.016	0.011	6.680	0.465	0.465	0.000	0.000	0.000	0.000
97	A	374	THR	0	0.038	-0.002	9.159	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	375	ASP	-1	-0.882	-0.959	11.198	-0.838	-0.838	0.000	0.000	0.000	0.000
99	A	376	TYR	0	0.026	0.004	13.072	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	377	VAL	0	-0.048	-0.035	8.928	0.073	0.073	0.000	0.000	0.000	0.000
101	A	378	ASP	-1	-0.796	-0.879	10.589	-1.442	-1.442	0.000	0.000	0.000	0.000
102	A	379	LYS	1	0.759	0.872	13.211	0.717	0.717	0.000	0.000	0.000	0.000
103	A	380	TYR	0	-0.019	0.014	15.967	0.096	0.096	0.000	0.000	0.000	0.000
104	A	381	GLU	-1	-0.953	-0.980	15.823	-0.569	-0.569	0.000	0.000	0.000	0.000
105	A	382	ASP	-1	-0.893	-0.947	17.228	-0.336	-0.336	0.000	0.000	0.000	0.000
106	A	383	ILE	0	0.025	0.039	13.847	0.068	0.068	0.000	0.000	0.000	0.000
107	A	384	LYS	1	0.780	0.863	16.841	0.361	0.361	0.000	0.000	0.000	0.000
108	A	385	SER	0	0.002	0.002	16.456	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.760	0.832	18.619	0.137	0.137	0.000	0.000	0.000	0.000
110	A	387	LEU	0	0.010	0.020	16.862	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	388	THR	0	-0.011	-0.008	20.626	0.025	0.025	0.000	0.000	0.000	0.000
112	A	389	LEU	0	-0.026	0.001	18.069	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	390	TYR	0	0.044	0.019	22.730	0.013	0.013	0.000	0.000	0.000	0.000
114	A	391	SER	0	-0.085	-0.047	24.544	0.018	0.018	0.000	0.000	0.000	0.000
115	A	392	TYR	0	0.031	0.030	26.534	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	393	ILE	0	0.053	0.018	28.532	0.019	0.019	0.000	0.000	0.000	0.000
117	A	394	ASP	-1	-0.781	-0.893	28.454	0.168	0.168	0.000	0.000	0.000	0.000
118	A	395	LYS	1	0.893	0.932	30.467	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	396	LYS	1	0.798	0.903	29.407	-0.181	-0.181	0.000	0.000	0.000	0.000
120	A	397	THR	0	-0.054	-0.037	29.306	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	398	VAL	0	-0.008	0.011	32.163	0.001	0.001	0.000	0.000	0.000	0.000
122	A	399	PRO	0	0.013	0.026	34.896	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	400	ASN	0	0.022	-0.002	38.024	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	401	GLU	-1	-0.784	-0.875	38.744	0.074	0.074	0.000	0.000	0.000	0.000
125	A	402	THR	0	-0.017	-0.013	36.312	0.002	0.002	0.000	0.000	0.000	0.000
126	A	403	SER	0	-0.009	0.012	36.644	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	404	LEU	0	-0.038	-0.021	30.666	0.009	0.009	0.000	0.000	0.000	0.000
128	A	405	ASN	0	-0.007	-0.002	29.091	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	406	LEU	0	-0.021	0.004	26.744	0.014	0.014	0.000	0.000	0.000	0.000
130	A	407	THR	0	0.020	0.004	21.502	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	408	PHE	0	0.001	0.010	20.814	0.022	0.022	0.000	0.000	0.000	0.000
132	A	409	ALA	0	0.031	0.013	16.380	0.018	0.018	0.000	0.000	0.000	0.000
133	A	410	THR	0	0.033	0.043	15.074	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	411	ALA	0	-0.001	0.002	11.776	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	412	GLY	0	0.006	0.004	12.660	0.089	0.089	0.000	0.000	0.000	0.000
136	A	413	LYS	1	0.812	0.917	13.000	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	414	GLU	-1	-0.895	-0.949	17.002	0.422	0.422	0.000	0.000	0.000	0.000
138	A	415	THR	0	-0.076	-0.034	19.844	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	416	SER	0	0.013	-0.020	23.389	0.021	0.021	0.000	0.000	0.000	0.000
140	A	417	GLN	0	-0.070	-0.031	26.292	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	418	ASN	0	-0.043	-0.019	29.557	0.001	0.001	0.000	0.000	0.000	0.000
142	A	419	VAL	0	0.014	0.010	31.531	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	420	THR	0	0.023	0.005	34.239	0.007	0.007	0.000	0.000	0.000	0.000
144	A	421	VAL	0	-0.036	-0.024	34.540	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	422	ASP	-1	-0.848	-0.902	37.242	0.052	0.052	0.000	0.000	0.000	0.000
146	A	423	TYR	0	-0.059	-0.056	35.855	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	424	GLN	0	-0.029	-0.024	40.943	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	425	ASP	-1	-0.809	-0.874	43.717	0.047	0.047	0.000	0.000	0.000	0.000
149	A	426	PRO	0	-0.098	-0.043	47.325	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	427	MET	0	-0.003	0.021	49.514	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	428	VAL	0	-0.009	-0.029	51.942	0.001	0.001	0.000	0.000	0.000	0.000
152	A	429	HIS	1	0.829	0.898	55.396	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	430	GLY	0	0.064	0.036	58.821	0.000	0.000	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.859	-0.937	59.920	0.031	0.031	0.000	0.000	0.000	0.000
155	A	432	SER	0	-0.026	0.005	57.439	0.002	0.002	0.000	0.000	0.000	0.000
156	A	433	ASN	0	-0.061	-0.070	53.993	0.002	0.002	0.000	0.000	0.000	0.000
157	A	434	ILE	0	0.015	0.012	49.960	0.002	0.002	0.000	0.000	0.000	0.000
158	A	435	GLN	0	0.011	0.003	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	436	SER	0	-0.032	-0.029	44.592	0.001	0.001	0.000	0.000	0.000	0.000
160	A	437	ILE	0	0.035	0.043	37.884	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	438	PHE	0	0.027	0.014	37.409	0.001	0.001	0.000	0.000	0.000	0.000
162	A	439	THR	0	-0.066	-0.045	35.932	0.002	0.002	0.000	0.000	0.000	0.000
163	A	440	LYS	1	0.862	0.917	32.688	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	441	LEU	0	0.039	0.027	31.464	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	442	ASP	-1	-0.948	-0.991	32.329	0.058	0.058	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.848	-0.942	29.503	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	444	ASP	-1	-0.918	-0.932	31.873	0.022	0.022	0.000	0.000	0.000	0.000
168	A	445	LYS	1	0.813	0.896	33.562	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	446	GLN	0	-0.007	0.005	35.899	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	447	THR	0	-0.014	-0.012	36.965	0.001	0.001	0.000	0.000	0.000	0.000
171	A	448	ILE	0	-0.005	-0.001	36.466	0.002	0.002	0.000	0.000	0.000	0.000
172	A	449	GLU	-1	-0.828	-0.890	38.052	0.068	0.068	0.000	0.000	0.000	0.000
173	A	450	GLN	0	0.003	-0.003	39.239	0.000	0.000	0.000	0.000	0.000	0.000
174	A	451	GLN	0	-0.033	-0.015	39.306	0.003	0.003	0.000	0.000	0.000	0.000
175	A	452	ILE	0	0.032	0.002	43.160	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	453	TYR	0	-0.056	-0.028	43.409	0.002	0.002	0.000	0.000	0.000	0.000
177	A	454	VAL	0	0.038	0.002	48.360	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	455	ASN	0	0.016	0.005	52.109	0.001	0.001	0.000	0.000	0.000	0.000
179	A	456	PRO	0	0.027	0.014	49.579	0.002	0.002	0.000	0.000	0.000	0.000
180	A	457	LEU	0	-0.022	-0.012	51.691	0.002	0.002	0.000	0.000	0.000	0.000
181	A	458	LYS	1	0.767	0.887	52.345	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	459	LYS	1	0.837	0.918	56.560	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	460	SER	0	-0.015	-0.010	59.634	0.001	0.001	0.000	0.000	0.000	0.000
184	A	461	ALA	0	-0.021	-0.001	60.213	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	462	THR	0	0.031	0.010	62.231	0.001	0.001	0.000	0.000	0.000	0.000
186	A	463	ASN	0	-0.037	-0.039	64.374	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	464	THR	0	0.001	-0.001	58.097	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	465	LYS	1	0.764	0.881	59.447	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	466	VAL	0	0.012	0.004	52.714	0.000	0.000	0.000	0.000	0.000	0.000
190	A	467	ASP	-1	-0.847	-0.893	54.551	0.018	0.018	0.000	0.000	0.000	0.000
191	A	468	ILE	0	0.005	-0.002	48.389	0.002	0.002	0.000	0.000	0.000	0.000
192	A	469	ALA	0	0.018	0.001	50.076	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	470	GLY	0	0.044	0.031	47.211	0.001	0.001	0.000	0.000	0.000	0.000
194	A	471	SER	0	-0.025	-0.034	47.273	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	472	GLN	0	0.044	0.048	46.392	0.001	0.001	0.000	0.000	0.000	0.000
196	A	473	VAL	0	-0.055	-0.023	47.697	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	474	ASP	-1	-0.751	-0.866	49.681	0.008	0.008	0.000	0.000	0.000	0.000
198	A	475	ASP	-1	-0.810	-0.914	50.736	0.017	0.017	0.000	0.000	0.000	0.000
199	A	476	TYR	0	-0.077	-0.061	52.886	0.003	0.003	0.000	0.000	0.000	0.000
200	A	477	GLY	0	0.009	-0.007	54.140	0.000	0.000	0.000	0.000	0.000	0.000
201	A	478	ASN	0	-0.106	-0.045	55.092	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	479	ILE	0	0.031	0.007	52.099	0.000	0.000	0.000	0.000	0.000	0.000
203	A	480	LYS	1	0.797	0.889	50.308	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	481	LEU	0	0.027	0.016	49.998	0.000	0.000	0.000	0.000	0.000	0.000
205	A	482	GLY	0	-0.011	-0.013	48.468	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	483	ASN	0	-0.067	-0.024	45.444	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	484	GLY	0	0.138	0.087	43.057	0.002	0.002	0.000	0.000	0.000	0.000
208	A	485	SER	0	-0.143	-0.080	43.126	0.002	0.002	0.000	0.000	0.000	0.000
209	A	486	THR	0	-0.018	-0.035	42.145	0.000	0.000	0.000	0.000	0.000	0.000
210	A	487	ILE	0	-0.018	-0.006	44.626	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	488	ILE	0	-0.049	-0.022	46.811	0.003	0.003	0.000	0.000	0.000	0.000
212	A	489	ASP	-1	-0.820	-0.924	49.402	0.014	0.014	0.000	0.000	0.000	0.000
213	A	490	GLN	0	0.007	-0.002	51.356	0.002	0.002	0.000	0.000	0.000	0.000
214	A	491	ASN	0	-0.071	-0.040	48.677	0.003	0.003	0.000	0.000	0.000	0.000
215	A	492	THR	0	-0.056	-0.017	46.473	0.001	0.001	0.000	0.000	0.000	0.000
216	A	493	GLU	-1	-0.821	-0.899	43.788	0.054	0.054	0.000	0.000	0.000	0.000
217	A	494	ILE	0	-0.003	-0.021	46.502	0.001	0.001	0.000	0.000	0.000	0.000
218	A	495	LYS	1	0.844	0.934	44.105	-0.057	-0.057	0.000	0.000	0.000	0.000
219	A	496	VAL	0	0.009	-0.007	48.531	0.000	0.000	0.000	0.000	0.000	0.000
220	A	497	TYR	0	-0.023	-0.020	46.433	0.002	0.002	0.000	0.000	0.000	0.000
221	A	498	LYS	1	0.839	0.913	50.411	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	499	VAL	0	-0.011	0.007	49.480	0.003	0.003	0.000	0.000	0.000	0.000
223	A	500	ASN	0	0.019	0.015	52.095	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	501	SER	0	0.029	-0.013	53.637	0.001	0.001	0.000	0.000	0.000	0.000
225	A	502	ASP	-1	-0.914	-0.954	54.278	0.066	0.066	0.000	0.000	0.000	0.000
226	A	503	GLN	0	-0.009	0.005	49.051	0.001	0.001	0.000	0.000	0.000	0.000
227	A	504	GLN	0	-0.016	-0.018	48.178	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	505	LEU	0	0.002	0.009	45.892	0.003	0.003	0.000	0.000	0.000	0.000
229	A	506	PRO	0	-0.005	0.010	40.676	0.000	0.000	0.000	0.000	0.000	0.000
230	A	507	GLN	0	0.063	0.010	42.124	0.001	0.001	0.000	0.000	0.000	0.000
231	A	508	SER	0	-0.013	0.002	37.531	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	509	ASN	0	-0.029	-0.022	39.376	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	510	ARG	1	0.857	0.931	32.899	-0.097	-0.097	0.000	0.000	0.000	0.000
234	A	511	ILE	0	-0.029	-0.013	39.097	0.007	0.007	0.000	0.000	0.000	0.000
235	A	512	TYR	0	0.028	-0.010	32.840	0.002	0.002	0.000	0.000	0.000	0.000
236	A	513	ASP	-1	-0.854	-0.903	37.814	0.108	0.108	0.000	0.000	0.000	0.000
237	A	514	PHE	0	0.025	-0.005	40.398	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	515	SER	0	-0.093	-0.045	42.970	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	516	GLN	0	-0.041	-0.028	42.246	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	517	TYR	0	-0.011	-0.007	44.264	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	518	GLU	-1	-0.830	-0.904	48.718	0.052	0.052	0.000	0.000	0.000	0.000
242	A	519	ASP	-1	-0.775	-0.854	48.785	0.054	0.054	0.000	0.000	0.000	0.000
243	A	520	VAL	0	-0.051	-0.031	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	521	THR	0	0.032	-0.008	50.575	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	522	SER	0	-0.001	-0.001	53.060	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	523	GLN	0	-0.029	-0.013	56.061	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	524	PHE	0	0.038	-0.012	55.363	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	525	ASP	-1	-0.874	-0.917	56.037	0.033	0.033	0.000	0.000	0.000	0.000
249	A	526	ASN	0	-0.066	-0.038	58.349	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	527	LYS	1	0.790	0.909	59.197	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	528	LYS	1	0.908	0.963	54.193	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	529	SER	0	-0.007	0.001	58.203	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	530	PHE	0	0.027	-0.001	52.749	0.001	0.001	0.000	0.000	0.000	0.000
254	A	531	SER	0	-0.029	-0.016	56.920	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	532	ASN	0	-0.042	-0.027	56.177	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	533	ASN	0	0.043	0.034	48.739	0.001	0.001	0.000	0.000	0.000	0.000
257	A	534	VAL	0	0.030	0.020	51.819	0.001	0.001	0.000	0.000	0.000	0.000
258	A	535	ALA	0	-0.027	-0.011	52.543	0.000	0.000	0.000	0.000	0.000	0.000
259	A	536	THR	0	-0.008	-0.015	54.401	0.000	0.000	0.000	0.000	0.000	0.000
260	A	537	LEU	0	-0.045	-0.030	53.151	0.000	0.000	0.000	0.000	0.000	0.000
261	A	538	ASP	-1	-0.811	-0.897	57.077	0.024	0.024	0.000	0.000	0.000	0.000
262	A	539	PHE	0	0.016	-0.009	53.405	0.001	0.001	0.000	0.000	0.000	0.000
263	A	540	GLY	0	0.008	0.023	59.602	0.001	0.001	0.000	0.000	0.000	0.000
264	A	541	ASP	-1	-0.878	-0.941	62.333	0.027	0.027	0.000	0.000	0.000	0.000
265	A	542	ILE	0	-0.067	-0.016	57.273	0.002	0.002	0.000	0.000	0.000	0.000
266	A	543	ASN	0	0.026	0.003	60.553	0.000	0.000	0.000	0.000	0.000	0.000
267	A	544	SER	0	-0.008	0.002	56.103	0.002	0.002	0.000	0.000	0.000	0.000
268	A	545	ALA	0	0.000	0.015	51.667	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	546	TYR	0	0.009	-0.013	51.829	0.001	0.001	0.000	0.000	0.000	0.000
270	A	547	ILE	0	-0.011	0.003	45.164	0.000	0.000	0.000	0.000	0.000	0.000
271	A	548	ILE	0	0.002	0.002	47.903	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	549	LYS	1	0.823	0.929	40.941	-0.059	-0.059	0.000	0.000	0.000	0.000
273	A	550	VAL	0	-0.014	-0.013	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	551	VAL	0	0.017	0.010	40.297	0.002	0.002	0.000	0.000	0.000	0.000
275	A	552	SER	0	-0.043	-0.042	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	553	LYS	1	0.932	0.965	41.547	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	554	TYR	0	0.044	0.021	34.549	0.002	0.002	0.000	0.000	0.000	0.000
278	A	555	THR	0	-0.033	-0.025	40.815	0.002	0.002	0.000	0.000	0.000	0.000
279	A	556	PRO	0	-0.011	0.012	36.289	0.000	0.000	0.000	0.000	0.000	0.000
280	A	557	THR	0	0.031	0.007	37.748	0.002	0.002	0.000	0.000	0.000	0.000
281	A	558	SER	0	-0.048	-0.040	38.459	0.000	0.000	0.000	0.000	0.000	0.000
282	A	559	ASP	-1	-0.963	-0.974	36.121	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	560	GLY	0	-0.018	0.009	33.859	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	561	GLU	-1	-0.887	-0.929	32.835	-0.061	-0.061	0.000	0.000	0.000	0.000
285	A	562	LEU	0	-0.084	-0.055	32.585	0.008	0.008	0.000	0.000	0.000	0.000
286	A	563	ASP	-1	-0.793	-0.910	36.020	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	564	ILE	0	-0.029	-0.010	36.553	0.003	0.003	0.000	0.000	0.000	0.000
288	A	565	ALA	0	0.011	-0.002	40.201	0.001	0.001	0.000	0.000	0.000	0.000
289	A	566	GLN	0	-0.015	0.028	43.008	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	567	GLY	0	0.042	0.032	45.129	0.002	0.002	0.000	0.000	0.000	0.000
291	A	568	THR	0	-0.077	-0.050	47.875	0.001	0.001	0.000	0.000	0.000	0.000
292	A	569	SER	0	-0.021	-0.006	50.381	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	570	MET	0	0.012	0.046	53.697	0.002	0.002	0.000	0.000	0.000	0.000
294	A	571	ARG	1	0.916	0.968	56.168	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	572	THR	0	0.029	-0.006	59.899	0.001	0.001	0.000	0.000	0.000	0.000
296	A	573	THR	0	-0.044	-0.021	62.430	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	574	ASP	-1	-0.800	-0.909	66.217	0.019	0.019	0.000	0.000	0.000	0.000
298	A	575	LYN	0	0.046	0.005	67.466	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	576	TYR	0	-0.087	-0.041	70.911	0.000	0.000	0.000	0.000	0.000	0.000
300	A	577	GLY	0	-0.002	0.014	70.929	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	578	TYR	0	-0.059	-0.025	68.427	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	579	TYR	0	-0.026	-0.019	63.863	0.001	0.001	0.000	0.000	0.000	0.000
303	A	580	ASN	0	-0.020	0.001	61.261	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	581	TYR	0	0.047	0.013	57.937	0.001	0.001	0.000	0.000	0.000	0.000
305	A	582	ALA	0	-0.016	0.017	54.325	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	583	GLY	0	0.001	-0.006	52.378	0.001	0.001	0.000	0.000	0.000	0.000
307	A	584	TYR	0	0.005	-0.024	44.506	0.001	0.001	0.000	0.000	0.000	0.000
308	A	585	SER	0	0.013	-0.005	45.133	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	586	ASN	0	-0.061	-0.002	40.616	0.002	0.002	0.000	0.000	0.000	0.000
310	A	587	PHE	0	0.006	-0.023	37.927	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	588	ILE	0	-0.009	-0.012	33.880	0.005	0.005	0.000	0.000	0.000	0.000
312	A	589	VAL	0	-0.001	0.008	35.700	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	590	THR	0	-0.009	0.004	31.246	0.002	0.002	0.000	0.000	0.000	0.000
314	A	591	SER	0	-0.037	0.002	29.229	-0.006	-0.006	0.000	0.000	0.000	0.000

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