FMO DATABASE

FMODB ID: N1RZQ

Calculation Name: 1QIU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QIU

Chain ID: A

ChEMBL ID:

UniProt ID: P03275

Base Structure: X-ray

Registration Date: 2023-06-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2911874.090993
FMO2-HF: Nuclear repulsion	2810729.078987
FMO2-HF: Total energy	-101145.012006
FMO2-MP2: Total energy	-101437.839149

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:319:VAL)

Summations of interaction energy for fragment #1(A:319:VAL)

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.
-0.882	-0.841	7.154	-1.954	-5.241	-0.003

Interaction energy analysis for fragmet #1(A:319:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.002

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	321	ILE	0	0.050	0.025	2.578	-0.944	1.119	0.253	-0.708	-1.608	0.003
4	A	322	LYS	1	0.956	0.982	5.098	-0.261	-0.226	-0.001	-0.003	-0.032	0.000
5	A	323	LYS	1	0.991	0.990	7.520	0.699	0.699	0.000	0.000	0.000	0.000
6	A	324	SER	0	-0.065	-0.018	9.850	0.013	0.013	0.000	0.000	0.000	0.000
7	A	325	SER	0	-0.048	-0.038	11.495	0.031	0.031	0.000	0.000	0.000	0.000
8	A	326	GLY	0	0.048	0.040	12.341	0.032	0.032	0.000	0.000	0.000	0.000
9	A	327	LEU	0	0.037	0.034	7.004	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	328	ASN	0	-0.025	-0.021	8.523	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	329	PHE	0	-0.035	-0.053	2.045	0.277	-0.746	3.748	-0.766	-1.958	-0.003
12	A	330	ASP	-1	-0.899	-0.932	7.395	-0.388	-0.388	0.000	0.000	0.000	0.000
13	A	331	ASN	0	0.051	0.023	9.342	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	332	THR	0	-0.072	-0.039	5.323	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	333	ALA	0	0.040	0.026	5.223	-0.422	-0.422	0.000	0.000	0.000	0.000
16	A	334	ILE	0	-0.054	-0.025	2.059	0.347	-0.687	3.154	-0.477	-1.643	-0.003
17	A	335	ALA	0	0.056	0.037	5.810	0.088	0.088	0.000	0.000	0.000	0.000
18	A	336	ILE	0	0.012	-0.007	9.470	0.018	0.018	0.000	0.000	0.000	0.000
19	A	337	ASN	0	-0.045	-0.025	12.024	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	338	ALA	0	0.027	0.020	13.787	0.031	0.031	0.000	0.000	0.000	0.000
21	A	339	GLY	0	0.027	0.013	17.227	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	340	LYS	1	0.926	0.937	20.123	0.034	0.034	0.000	0.000	0.000	0.000
23	A	341	GLY	0	0.037	0.020	23.683	0.007	0.007	0.000	0.000	0.000	0.000
24	A	342	LEU	0	-0.022	-0.006	19.267	0.008	0.008	0.000	0.000	0.000	0.000
25	A	343	GLU	-1	-0.913	-0.968	21.133	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	344	PHE	0	0.002	-0.003	15.307	0.005	0.005	0.000	0.000	0.000	0.000
27	A	345	ASP	-1	-0.881	-0.951	20.407	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	346	THR	0	-0.020	0.000	22.101	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	347	ASN	0	-0.083	-0.038	23.987	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	348	THR	0	0.037	0.026	23.331	0.012	0.012	0.000	0.000	0.000	0.000
31	A	349	SER	0	-0.025	-0.029	25.616	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	350	GLU	-1	-0.944	-0.968	21.021	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	351	SER	0	0.010	0.035	21.818	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	352	PRO	0	-0.040	-0.033	21.498	0.005	0.005	0.000	0.000	0.000	0.000
35	A	353	ASP	-1	-0.910	-0.957	18.739	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	354	ILE	0	-0.042	-0.018	16.992	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	355	ASN	0	-0.012	-0.010	17.737	0.026	0.026	0.000	0.000	0.000	0.000
38	A	356	PRO	0	0.000	0.018	17.501	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	357	ILE	0	-0.008	-0.017	15.433	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	358	LYS	1	0.912	0.980	19.009	0.047	0.047	0.000	0.000	0.000	0.000
41	A	359	THR	0	-0.008	-0.024	22.378	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	360	LYS	1	0.885	0.974	24.881	0.061	0.061	0.000	0.000	0.000	0.000
43	A	361	ILE	0	0.000	-0.011	26.594	0.004	0.004	0.000	0.000	0.000	0.000
44	A	362	GLY	0	0.034	0.015	30.285	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	363	SER	0	-0.017	-0.029	33.647	0.002	0.002	0.000	0.000	0.000	0.000
46	A	364	GLY	0	0.022	0.018	36.907	0.001	0.001	0.000	0.000	0.000	0.000
47	A	365	ILE	0	-0.048	-0.013	32.083	0.004	0.004	0.000	0.000	0.000	0.000
48	A	366	ASP	-1	-0.867	-0.918	34.150	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	367	TYR	0	-0.005	-0.030	27.314	0.000	0.000	0.000	0.000	0.000	0.000
50	A	368	ASN	0	0.003	0.012	33.021	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	369	GLU	-1	-0.880	-0.962	33.368	0.008	0.008	0.000	0.000	0.000	0.000
52	A	370	ASN	0	-0.079	-0.034	31.845	0.000	0.000	0.000	0.000	0.000	0.000
53	A	371	GLY	0	0.040	0.030	28.957	0.003	0.003	0.000	0.000	0.000	0.000
54	A	372	ALA	0	-0.038	-0.018	28.903	0.000	0.000	0.000	0.000	0.000	0.000
55	A	373	MET	0	-0.024	-0.005	27.198	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	374	ILE	0	-0.015	-0.005	31.611	0.004	0.004	0.000	0.000	0.000	0.000
57	A	375	THR	0	0.031	0.015	35.313	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	376	LYS	1	0.910	0.946	37.671	0.012	0.012	0.000	0.000	0.000	0.000
59	A	377	LEU	0	-0.034	-0.006	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	378	GLY	0	0.028	0.013	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	379	ALA	0	-0.005	-0.016	46.365	0.001	0.001	0.000	0.000	0.000	0.000
62	A	380	GLY	0	0.019	0.018	50.035	0.000	0.000	0.000	0.000	0.000	0.000
63	A	381	LEU	0	-0.040	-0.009	45.472	0.001	0.001	0.000	0.000	0.000	0.000
64	A	382	SER	0	-0.020	-0.044	46.404	0.000	0.000	0.000	0.000	0.000	0.000
65	A	383	PHE	0	0.000	-0.011	39.659	0.000	0.000	0.000	0.000	0.000	0.000
66	A	384	ASP	-1	-0.863	-0.932	44.847	0.021	0.021	0.000	0.000	0.000	0.000
67	A	385	ASN	0	-0.040	-0.028	44.437	0.001	0.001	0.000	0.000	0.000	0.000
68	A	386	SER	0	-0.008	0.002	42.507	0.003	0.003	0.000	0.000	0.000	0.000
69	A	387	GLY	0	-0.063	-0.026	40.328	0.002	0.002	0.000	0.000	0.000	0.000
70	A	388	ALA	0	0.008	0.013	40.431	0.000	0.000	0.000	0.000	0.000	0.000
71	A	389	ILE	0	0.006	0.010	40.216	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	390	THR	0	-0.040	-0.016	44.101	0.000	0.000	0.000	0.000	0.000	0.000
73	A	391	ILE	0	0.023	-0.005	47.901	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	392	GLY	0	0.000	0.010	50.746	0.001	0.001	0.000	0.000	0.000	0.000
75	A	393	ASN	0	0.022	0.035	49.384	0.001	0.001	0.000	0.000	0.000	0.000
76	A	394	LYS	1	0.940	0.962	52.688	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	395	ASN	0	-0.012	-0.011	52.331	0.000	0.000	0.000	0.000	0.000	0.000
78	A	396	ASP	-1	-0.871	-0.939	51.693	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	397	ASP	-1	-0.785	-0.907	52.963	0.002	0.002	0.000	0.000	0.000	0.000
80	A	398	LYS	1	0.911	0.957	53.038	0.003	0.003	0.000	0.000	0.000	0.000
81	A	399	LEU	0	-0.018	-0.003	54.162	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	400	THR	0	-0.029	-0.017	57.153	0.000	0.000	0.000	0.000	0.000	0.000
83	A	401	LEU	0	-0.029	0.013	60.305	0.000	0.000	0.000	0.000	0.000	0.000
84	A	402	TRP	0	-0.001	-0.006	62.583	0.001	0.001	0.000	0.000	0.000	0.000
85	A	403	THR	0	0.051	0.033	65.606	0.000	0.000	0.000	0.000	0.000	0.000
86	A	404	THR	0	-0.108	-0.039	65.275	0.000	0.000	0.000	0.000	0.000	0.000
87	A	405	PRO	0	-0.009	-0.030	65.566	0.000	0.000	0.000	0.000	0.000	0.000
88	A	406	ASP	-1	-0.928	-0.955	68.535	0.004	0.004	0.000	0.000	0.000	0.000
89	A	407	PRO	0	-0.038	0.013	70.846	0.000	0.000	0.000	0.000	0.000	0.000
90	A	408	SER	0	0.013	-0.011	72.021	0.000	0.000	0.000	0.000	0.000	0.000
91	A	409	PRO	0	-0.023	-0.028	74.546	0.000	0.000	0.000	0.000	0.000	0.000
92	A	410	ASN	0	-0.030	0.005	72.108	0.000	0.000	0.000	0.000	0.000	0.000
93	A	411	CYS	0	-0.044	-0.017	75.300	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	412	ARG	1	0.932	0.983	77.725	0.002	0.002	0.000	0.000	0.000	0.000
95	A	413	ILE	0	-0.036	-0.024	81.009	0.000	0.000	0.000	0.000	0.000	0.000
96	A	414	HIS	0	-0.066	-0.021	83.626	0.000	0.000	0.000	0.000	0.000	0.000
97	A	415	SER	0	-0.047	-0.038	85.816	0.000	0.000	0.000	0.000	0.000	0.000
98	A	416	ASP	-1	-0.884	-0.964	81.583	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	417	ASN	0	-0.073	-0.042	78.421	0.000	0.000	0.000	0.000	0.000	0.000
100	A	418	ASP	-1	-0.669	-0.798	80.623	0.000	0.000	0.000	0.000	0.000	0.000
101	A	419	CYS	0	0.000	-0.009	79.948	0.000	0.000	0.000	0.000	0.000	0.000
102	A	420	LYS	1	0.900	0.973	76.415	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	421	PHE	0	0.025	-0.018	73.403	0.000	0.000	0.000	0.000	0.000	0.000
104	A	422	THR	0	0.028	0.016	70.780	0.000	0.000	0.000	0.000	0.000	0.000
105	A	423	LEU	0	-0.015	-0.008	69.350	0.000	0.000	0.000	0.000	0.000	0.000
106	A	424	VAL	0	-0.017	-0.018	64.821	0.000	0.000	0.000	0.000	0.000	0.000
107	A	425	LEU	0	-0.012	-0.001	64.701	0.000	0.000	0.000	0.000	0.000	0.000
108	A	426	THR	0	0.028	0.005	60.543	0.000	0.000	0.000	0.000	0.000	0.000
109	A	427	LYS	1	0.825	0.907	57.249	0.004	0.004	0.000	0.000	0.000	0.000
110	A	428	CYS	0	-0.030	-0.008	58.872	0.001	0.001	0.000	0.000	0.000	0.000
111	A	429	GLY	0	0.026	0.008	57.417	0.000	0.000	0.000	0.000	0.000	0.000
112	A	430	SER	0	0.027	0.009	58.296	0.000	0.000	0.000	0.000	0.000	0.000
113	A	431	GLN	0	-0.002	0.009	61.015	0.000	0.000	0.000	0.000	0.000	0.000
114	A	432	VAL	0	-0.010	0.014	62.421	0.000	0.000	0.000	0.000	0.000	0.000
115	A	433	LEU	0	0.008	0.011	64.281	0.000	0.000	0.000	0.000	0.000	0.000
116	A	434	ALA	0	0.009	-0.013	65.782	0.000	0.000	0.000	0.000	0.000	0.000
117	A	435	THR	0	-0.016	-0.003	68.429	0.000	0.000	0.000	0.000	0.000	0.000
118	A	436	VAL	0	0.015	0.001	70.822	0.000	0.000	0.000	0.000	0.000	0.000
119	A	437	ALA	0	0.010	-0.004	73.690	0.000	0.000	0.000	0.000	0.000	0.000
120	A	438	ALA	0	-0.001	0.004	76.186	0.000	0.000	0.000	0.000	0.000	0.000
121	A	439	LEU	0	0.013	0.012	78.867	0.000	0.000	0.000	0.000	0.000	0.000
122	A	440	ALA	0	0.018	0.019	81.055	0.000	0.000	0.000	0.000	0.000	0.000
123	A	441	VAL	0	-0.069	-0.057	80.718	0.000	0.000	0.000	0.000	0.000	0.000
124	A	442	SER	0	0.011	-0.001	83.930	0.000	0.000	0.000	0.000	0.000	0.000
125	A	443	GLY	0	0.004	0.009	86.807	0.000	0.000	0.000	0.000	0.000	0.000
126	A	444	ASP	-1	-0.901	-0.940	88.836	0.001	0.001	0.000	0.000	0.000	0.000
127	A	445	LEU	0	0.028	-0.012	88.469	0.000	0.000	0.000	0.000	0.000	0.000
128	A	446	SER	0	-0.029	0.003	91.351	0.000	0.000	0.000	0.000	0.000	0.000
129	A	447	SER	0	-0.097	-0.051	91.638	0.000	0.000	0.000	0.000	0.000	0.000
130	A	448	MET	0	-0.042	-0.024	85.170	0.000	0.000	0.000	0.000	0.000	0.000
131	A	449	THR	0	-0.035	-0.010	89.490	0.000	0.000	0.000	0.000	0.000	0.000
132	A	450	GLY	0	0.014	0.020	91.788	0.000	0.000	0.000	0.000	0.000	0.000
133	A	451	THR	0	-0.051	-0.040	95.272	0.000	0.000	0.000	0.000	0.000	0.000
134	A	452	VAL	0	-0.014	-0.002	90.401	0.000	0.000	0.000	0.000	0.000	0.000
135	A	453	ALA	0	0.022	0.028	92.899	0.000	0.000	0.000	0.000	0.000	0.000
136	A	454	SER	0	-0.033	-0.039	87.928	0.000	0.000	0.000	0.000	0.000	0.000
137	A	455	VAL	0	0.040	0.032	83.319	0.000	0.000	0.000	0.000	0.000	0.000
138	A	456	SER	0	0.010	0.004	82.688	0.000	0.000	0.000	0.000	0.000	0.000
139	A	457	ILE	0	0.010	0.025	76.869	0.000	0.000	0.000	0.000	0.000	0.000
140	A	458	PHE	0	-0.016	-0.020	77.137	0.000	0.000	0.000	0.000	0.000	0.000
141	A	459	LEU	0	0.000	0.000	71.046	0.000	0.000	0.000	0.000	0.000	0.000
142	A	460	ARG	1	0.870	0.930	73.084	0.004	0.004	0.000	0.000	0.000	0.000
143	A	461	PHE	0	0.011	0.002	67.602	0.000	0.000	0.000	0.000	0.000	0.000
144	A	462	ASP	-1	-0.683	-0.850	65.665	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	463	GLN	0	0.024	-0.005	64.305	0.001	0.001	0.000	0.000	0.000	0.000
146	A	464	ASN	0	-0.034	-0.024	61.173	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	465	GLY	0	0.021	0.002	62.249	0.000	0.000	0.000	0.000	0.000	0.000
148	A	466	VAL	0	-0.059	0.002	63.228	0.001	0.001	0.000	0.000	0.000	0.000
149	A	467	LEU	0	-0.051	-0.018	65.597	0.000	0.000	0.000	0.000	0.000	0.000
150	A	468	MET	0	-0.022	-0.012	68.958	0.000	0.000	0.000	0.000	0.000	0.000
151	A	469	GLU	-1	-0.899	-0.941	71.634	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	470	ASN	0	0.025	0.035	74.368	0.000	0.000	0.000	0.000	0.000	0.000
153	A	471	SER	0	-0.034	-0.044	73.744	0.000	0.000	0.000	0.000	0.000	0.000
154	A	472	SER	0	0.004	0.005	76.134	0.000	0.000	0.000	0.000	0.000	0.000
155	A	473	LEU	0	-0.033	-0.009	70.483	0.000	0.000	0.000	0.000	0.000	0.000
156	A	474	LYS	1	0.958	0.974	72.971	0.001	0.001	0.000	0.000	0.000	0.000
157	A	475	LYS	1	0.983	0.988	66.776	0.006	0.006	0.000	0.000	0.000	0.000
158	A	476	HIS	0	-0.048	-0.017	66.222	0.000	0.000	0.000	0.000	0.000	0.000
159	A	477	TYR	0	-0.009	-0.004	66.039	0.000	0.000	0.000	0.000	0.000	0.000
160	A	478	TRP	0	0.069	0.041	66.563	0.001	0.001	0.000	0.000	0.000	0.000
161	A	479	ASN	0	-0.012	-0.023	60.504	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	480	PHE	0	-0.015	-0.023	57.922	0.001	0.001	0.000	0.000	0.000	0.000
163	A	481	ARG	1	0.920	0.974	57.592	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	482	ASN	0	0.005	-0.006	56.238	0.000	0.000	0.000	0.000	0.000	0.000
165	A	483	GLY	0	0.037	0.044	57.658	0.000	0.000	0.000	0.000	0.000	0.000
166	A	484	ASN	0	-0.074	-0.052	59.003	0.000	0.000	0.000	0.000	0.000	0.000
167	A	485	SER	0	0.061	0.026	61.560	0.000	0.000	0.000	0.000	0.000	0.000
168	A	486	THR	0	0.007	-0.008	61.379	0.000	0.000	0.000	0.000	0.000	0.000
169	A	487	ASN	0	-0.062	-0.028	55.423	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	488	ALA	0	0.023	0.018	57.758	0.000	0.000	0.000	0.000	0.000	0.000
171	A	489	ASN	0	0.010	0.004	56.404	0.000	0.000	0.000	0.000	0.000	0.000
172	A	490	PRO	0	0.028	0.015	58.955	0.000	0.000	0.000	0.000	0.000	0.000
173	A	491	TYR	0	-0.068	-0.054	58.749	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	492	THR	0	0.016	-0.003	56.880	0.000	0.000	0.000	0.000	0.000	0.000
175	A	493	ASN	0	0.027	0.002	57.534	0.000	0.000	0.000	0.000	0.000	0.000
176	A	494	ALA	0	0.027	0.021	58.770	0.001	0.001	0.000	0.000	0.000	0.000
177	A	495	VAL	0	0.095	0.052	59.982	0.001	0.001	0.000	0.000	0.000	0.000
178	A	496	GLY	0	-0.043	-0.018	59.241	0.000	0.000	0.000	0.000	0.000	0.000
179	A	497	PHE	0	-0.011	-0.020	58.922	0.001	0.001	0.000	0.000	0.000	0.000
180	A	498	MET	0	-0.034	0.047	63.111	0.001	0.001	0.000	0.000	0.000	0.000
181	A	499	PRO	0	0.035	0.017	65.594	0.000	0.000	0.000	0.000	0.000	0.000
182	A	500	ASN	0	0.017	0.007	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	501	LEU	0	0.068	0.023	67.353	0.000	0.000	0.000	0.000	0.000	0.000
184	A	502	LEU	0	-0.053	-0.013	66.205	0.000	0.000	0.000	0.000	0.000	0.000
185	A	503	ALA	0	-0.101	-0.047	69.178	0.000	0.000	0.000	0.000	0.000	0.000
186	A	504	TYR	0	-0.010	-0.006	69.398	0.001	0.001	0.000	0.000	0.000	0.000
187	A	505	PRO	0	0.059	0.041	72.845	0.000	0.000	0.000	0.000	0.000	0.000
188	A	506	LYS	1	0.985	1.014	74.154	0.007	0.007	0.000	0.000	0.000	0.000
189	A	507	THR	0	-0.065	-0.019	75.785	0.000	0.000	0.000	0.000	0.000	0.000
190	A	508	GLN	0	0.061	0.042	79.495	0.000	0.000	0.000	0.000	0.000	0.000
191	A	509	SER	0	-0.062	-0.033	82.285	0.000	0.000	0.000	0.000	0.000	0.000
192	A	510	GLN	0	0.110	0.078	81.901	0.000	0.000	0.000	0.000	0.000	0.000
193	A	511	THR	0	-0.006	-0.006	78.959	0.000	0.000	0.000	0.000	0.000	0.000
194	A	512	ALA	0	0.029	0.004	80.057	0.000	0.000	0.000	0.000	0.000	0.000
195	A	513	LYS	1	0.944	0.975	71.901	0.004	0.004	0.000	0.000	0.000	0.000
196	A	514	ASN	0	-0.034	-0.020	75.783	0.000	0.000	0.000	0.000	0.000	0.000
197	A	515	ASN	0	-0.036	-0.010	76.759	0.000	0.000	0.000	0.000	0.000	0.000
198	A	516	ILE	0	0.024	0.027	73.645	0.000	0.000	0.000	0.000	0.000	0.000
199	A	517	VAL	0	0.008	-0.005	78.280	0.000	0.000	0.000	0.000	0.000	0.000
200	A	518	SER	0	-0.011	0.018	80.089	0.000	0.000	0.000	0.000	0.000	0.000
201	A	519	GLN	0	0.026	0.024	82.481	0.000	0.000	0.000	0.000	0.000	0.000
202	A	520	VAL	0	-0.016	-0.007	81.245	0.000	0.000	0.000	0.000	0.000	0.000
203	A	521	TYR	0	-0.003	-0.019	84.174	0.000	0.000	0.000	0.000	0.000	0.000
204	A	522	LEU	0	0.020	0.018	85.055	0.000	0.000	0.000	0.000	0.000	0.000
205	A	523	HIS	0	-0.003	-0.001	85.213	0.000	0.000	0.000	0.000	0.000	0.000
206	A	524	GLY	0	-0.021	-0.006	84.606	0.000	0.000	0.000	0.000	0.000	0.000
207	A	525	ASP	-1	-0.824	-0.871	85.290	0.003	0.003	0.000	0.000	0.000	0.000
208	A	526	LYS	1	0.973	0.969	89.037	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	527	THR	0	-0.123	-0.097	90.213	0.000	0.000	0.000	0.000	0.000	0.000
210	A	528	LYS	1	0.866	0.950	90.360	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	529	PRO	0	-0.002	0.013	89.000	0.000	0.000	0.000	0.000	0.000	0.000
212	A	530	MET	0	-0.027	-0.003	84.927	0.000	0.000	0.000	0.000	0.000	0.000
213	A	531	ILE	0	-0.013	0.006	85.440	0.000	0.000	0.000	0.000	0.000	0.000
214	A	532	LEU	0	-0.010	-0.005	78.375	0.000	0.000	0.000	0.000	0.000	0.000
215	A	533	THR	0	-0.023	-0.014	81.604	0.000	0.000	0.000	0.000	0.000	0.000
216	A	534	ILE	0	0.013	0.008	74.898	0.000	0.000	0.000	0.000	0.000	0.000
217	A	535	THR	0	-0.050	-0.027	77.755	0.000	0.000	0.000	0.000	0.000	0.000
218	A	536	LEU	0	-0.017	-0.016	71.634	0.000	0.000	0.000	0.000	0.000	0.000
219	A	537	ASN	0	-0.009	-0.008	70.250	0.000	0.000	0.000	0.000	0.000	0.000
220	A	538	GLY	0	-0.003	-0.024	74.441	0.000	0.000	0.000	0.000	0.000	0.000
221	A	539	THR	0	0.012	-0.047	77.530	0.000	0.000	0.000	0.000	0.000	0.000
222	A	540	SER	0	-0.040	0.032	76.516	0.000	0.000	0.000	0.000	0.000	0.000
223	A	541	GLU	-1	-0.823	-0.911	73.532	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	542	SER	0	-0.073	-0.050	76.388	0.000	0.000	0.000	0.000	0.000	0.000
225	A	543	THR	0	-0.030	-0.052	77.313	0.000	0.000	0.000	0.000	0.000	0.000
226	A	544	GLU	-1	-0.909	-0.940	79.803	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	545	THR	0	0.037	0.006	79.062	0.000	0.000	0.000	0.000	0.000	0.000
228	A	546	SER	0	-0.043	-0.032	76.635	0.000	0.000	0.000	0.000	0.000	0.000
229	A	547	GLU	-1	-0.890	-0.927	75.027	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	548	VAL	0	-0.048	0.010	74.561	0.000	0.000	0.000	0.000	0.000	0.000
231	A	549	SER	0	-0.029	-0.029	72.414	0.000	0.000	0.000	0.000	0.000	0.000
232	A	550	THR	0	-0.097	-0.042	67.600	0.000	0.000	0.000	0.000	0.000	0.000
233	A	551	TYR	0	0.014	0.007	64.701	0.000	0.000	0.000	0.000	0.000	0.000
234	A	552	SER	0	-0.014	-0.047	70.480	0.000	0.000	0.000	0.000	0.000	0.000
235	A	553	MET	0	0.002	0.013	69.292	0.000	0.000	0.000	0.000	0.000	0.000
236	A	554	SER	0	0.019	0.014	74.255	0.000	0.000	0.000	0.000	0.000	0.000
237	A	555	PHE	0	-0.030	-0.016	73.115	0.000	0.000	0.000	0.000	0.000	0.000
238	A	556	THR	0	0.034	0.004	79.168	0.000	0.000	0.000	0.000	0.000	0.000
239	A	557	TRP	0	0.000	0.004	78.633	0.000	0.000	0.000	0.000	0.000	0.000
240	A	558	SER	0	0.019	0.001	85.021	0.000	0.000	0.000	0.000	0.000	0.000
241	A	559	TRP	0	-0.009	-0.010	87.544	0.000	0.000	0.000	0.000	0.000	0.000
242	A	560	GLU	-1	-0.812	-0.893	91.756	0.000	0.000	0.000	0.000	0.000	0.000
243	A	561	SER	0	0.051	0.006	95.569	0.000	0.000	0.000	0.000	0.000	0.000
244	A	562	GLY	0	-0.007	-0.004	96.964	0.000	0.000	0.000	0.000	0.000	0.000
245	A	563	LYS	1	0.814	0.904	95.406	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	564	TYR	0	-0.005	-0.027	91.749	0.000	0.000	0.000	0.000	0.000	0.000
247	A	565	THR	0	0.052	0.025	93.593	0.000	0.000	0.000	0.000	0.000	0.000
248	A	566	THR	0	0.049	0.022	95.184	0.000	0.000	0.000	0.000	0.000	0.000
249	A	567	GLU	-1	-0.943	-0.962	90.966	0.002	0.002	0.000	0.000	0.000	0.000
250	A	568	THR	0	0.044	0.025	86.147	0.000	0.000	0.000	0.000	0.000	0.000
251	A	569	PHE	0	0.009	-0.006	82.397	0.000	0.000	0.000	0.000	0.000	0.000
252	A	570	ALA	0	0.059	0.024	82.889	0.000	0.000	0.000	0.000	0.000	0.000
253	A	571	THR	0	0.001	0.015	79.357	0.000	0.000	0.000	0.000	0.000	0.000
254	A	572	ASN	0	-0.008	-0.009	79.641	0.000	0.000	0.000	0.000	0.000	0.000
255	A	573	SER	0	-0.003	-0.007	74.143	0.000	0.000	0.000	0.000	0.000	0.000
256	A	574	TYR	0	-0.037	-0.032	75.442	0.000	0.000	0.000	0.000	0.000	0.000
257	A	575	THR	0	-0.004	-0.009	70.604	0.000	0.000	0.000	0.000	0.000	0.000
258	A	576	PHE	0	-0.015	-0.007	71.426	0.000	0.000	0.000	0.000	0.000	0.000
259	A	577	SER	0	0.017	0.001	67.575	0.000	0.000	0.000	0.000	0.000	0.000
260	A	578	TYR	0	-0.055	-0.052	66.528	0.000	0.000	0.000	0.000	0.000	0.000
261	A	579	ILE	0	0.005	-0.002	65.237	0.000	0.000	0.000	0.000	0.000	0.000
262	A	580	ALA	0	0.028	0.004	62.234	0.000	0.000	0.000	0.000	0.000	0.000
263	A	581	GLN	0	0.040	0.015	62.722	0.000	0.000	0.000	0.000	0.000	0.000
264	A	582	GLU	-1	-0.984	-0.985	57.723	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:319:VAL)