FMO DATABASE

FMODB ID: J3849

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2912316.544067
FMO2-HF: Nuclear repulsion	2811170.080643
FMO2-HF: Total energy	-101146.463424
FMO2-MP2: Total energy	-101439.169951

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.
-1.105	1.855	3.693	-1.976	-4.676	0.002

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 : 0.048 / q_NPA : 0.028

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	0.045	0.021	2.755	-1.382	1.387	0.157	-1.179	-1.748	0.006
4	A	322	LYS	1	0.964	0.984	5.395	0.502	0.534	-0.001	-0.001	-0.029	0.000
5	A	323	LYS	1	0.959	0.972	7.747	0.799	0.799	0.000	0.000	0.000	0.000
6	A	324	SER	0	-0.063	-0.014	10.053	0.041	0.041	0.000	0.000	0.000	0.000
7	A	325	SER	0	-0.054	-0.047	11.778	0.034	0.034	0.000	0.000	0.000	0.000
8	A	326	GLY	0	0.050	0.042	12.497	0.034	0.034	0.000	0.000	0.000	0.000
9	A	327	LEU	0	0.033	0.030	6.848	0.004	0.004	0.000	0.000	0.000	0.000
10	A	328	ASN	0	-0.005	-0.020	8.499	-0.152	-0.152	0.000	0.000	0.000	0.000
11	A	329	PHE	0	-0.032	-0.040	2.270	-0.738	-0.130	1.262	-0.466	-1.403	-0.003
12	A	330	ASP	-1	-0.873	-0.911	7.583	-0.225	-0.225	0.000	0.000	0.000	0.000
13	A	331	ASN	0	0.001	-0.013	9.490	0.007	0.007	0.000	0.000	0.000	0.000
14	A	332	THR	0	-0.060	-0.034	5.885	0.005	0.005	0.000	0.000	0.000	0.000
15	A	333	ALA	0	0.044	0.031	5.348	-0.185	-0.185	0.000	0.000	0.000	0.000
16	A	334	ILE	0	-0.052	-0.025	2.230	-0.115	-0.564	2.275	-0.330	-1.496	-0.001
17	A	335	ALA	0	0.057	0.037	5.623	0.099	0.099	0.000	0.000	0.000	0.000
18	A	336	ILE	0	0.012	-0.005	9.360	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	337	ASN	0	-0.014	-0.006	11.964	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	338	ALA	0	0.014	0.012	13.770	0.006	0.006	0.000	0.000	0.000	0.000
21	A	339	GLY	0	0.017	0.007	17.205	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	340	LYS	1	0.944	0.947	20.144	0.084	0.084	0.000	0.000	0.000	0.000
23	A	341	GLY	0	0.040	0.021	23.717	0.001	0.001	0.000	0.000	0.000	0.000
24	A	342	LEU	0	-0.027	-0.007	19.077	0.008	0.008	0.000	0.000	0.000	0.000
25	A	343	GLU	-1	-0.823	-0.903	21.085	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	344	PHE	0	0.005	-0.002	15.147	0.003	0.003	0.000	0.000	0.000	0.000
27	A	345	ASP	-1	-0.820	-0.920	20.386	0.005	0.005	0.000	0.000	0.000	0.000
28	A	346	THR	0	-0.028	-0.005	21.766	0.003	0.003	0.000	0.000	0.000	0.000
29	A	347	ASN	0	-0.101	-0.054	23.768	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	348	THR	0	0.026	0.023	23.187	0.004	0.004	0.000	0.000	0.000	0.000
31	A	349	SER	0	-0.026	-0.031	25.518	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	350	GLU	-1	-0.964	-0.971	20.962	0.087	0.087	0.000	0.000	0.000	0.000
33	A	351	SER	0	0.018	0.026	21.584	0.003	0.003	0.000	0.000	0.000	0.000
34	A	352	PRO	0	-0.050	-0.035	21.183	0.000	0.000	0.000	0.000	0.000	0.000
35	A	353	ASP	-1	-0.907	-0.960	18.332	0.012	0.012	0.000	0.000	0.000	0.000
36	A	354	ILE	0	-0.037	-0.019	16.684	0.003	0.003	0.000	0.000	0.000	0.000
37	A	355	ASN	0	0.004	0.010	17.538	0.005	0.005	0.000	0.000	0.000	0.000
38	A	356	PRO	0	0.009	0.019	17.480	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	357	ILE	0	-0.017	-0.021	15.142	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	358	LYS	1	0.850	0.933	18.968	0.014	0.014	0.000	0.000	0.000	0.000
41	A	359	THR	0	0.015	-0.028	22.341	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	360	LYS	1	0.802	0.922	24.821	0.040	0.040	0.000	0.000	0.000	0.000
43	A	361	ILE	0	-0.004	-0.011	26.600	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	362	GLY	0	0.040	0.019	30.271	0.000	0.000	0.000	0.000	0.000	0.000
45	A	363	SER	0	-0.010	-0.024	33.618	0.003	0.003	0.000	0.000	0.000	0.000
46	A	364	GLY	0	0.022	0.019	36.885	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	365	ILE	0	-0.053	-0.016	31.943	0.001	0.001	0.000	0.000	0.000	0.000
48	A	366	ASP	-1	-0.803	-0.888	34.046	0.002	0.002	0.000	0.000	0.000	0.000
49	A	367	TYR	0	-0.002	-0.022	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	368	ASN	0	-0.009	-0.006	32.908	0.002	0.002	0.000	0.000	0.000	0.000
51	A	369	GLU	-1	-0.878	-0.951	33.229	0.026	0.026	0.000	0.000	0.000	0.000
52	A	370	ASN	0	-0.081	-0.038	31.629	0.006	0.006	0.000	0.000	0.000	0.000
53	A	371	GLY	0	0.037	0.029	28.790	0.004	0.004	0.000	0.000	0.000	0.000
54	A	372	ALA	0	-0.041	-0.010	28.741	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	373	MET	0	-0.003	0.034	27.553	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	374	ILE	0	-0.009	-0.003	31.451	0.001	0.001	0.000	0.000	0.000	0.000
57	A	375	THR	0	0.035	0.015	35.153	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	376	LYS	1	0.826	0.892	37.541	0.003	0.003	0.000	0.000	0.000	0.000
59	A	377	LEU	0	-0.030	-0.003	39.571	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	378	GLY	0	0.031	0.016	43.209	0.001	0.001	0.000	0.000	0.000	0.000
61	A	379	ALA	0	-0.011	-0.019	46.286	0.001	0.001	0.000	0.000	0.000	0.000
62	A	380	GLY	0	0.031	0.019	49.949	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	381	LEU	0	-0.039	-0.005	45.239	0.000	0.000	0.000	0.000	0.000	0.000
64	A	382	SER	0	-0.021	-0.024	46.211	0.001	0.001	0.000	0.000	0.000	0.000
65	A	383	PHE	0	0.020	0.000	39.224	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	384	ASP	-1	-0.804	-0.901	44.641	0.006	0.006	0.000	0.000	0.000	0.000
67	A	385	ASN	0	-0.111	-0.069	44.183	0.002	0.002	0.000	0.000	0.000	0.000
68	A	386	SER	0	-0.012	0.005	42.181	0.002	0.002	0.000	0.000	0.000	0.000
69	A	387	GLY	0	-0.049	-0.023	40.066	0.000	0.000	0.000	0.000	0.000	0.000
70	A	388	ALA	0	-0.004	0.006	40.193	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	389	ILE	0	0.005	0.013	39.903	0.001	0.001	0.000	0.000	0.000	0.000
72	A	390	THR	0	-0.034	-0.017	43.909	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	391	ILE	0	0.021	-0.004	47.708	0.000	0.000	0.000	0.000	0.000	0.000
74	A	392	GLY	0	0.009	0.013	50.579	0.001	0.001	0.000	0.000	0.000	0.000
75	A	393	ASN	0	0.004	0.003	49.152	0.000	0.000	0.000	0.000	0.000	0.000
76	A	394	LYS	1	0.997	0.993	52.529	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	395	ASN	0	0.019	0.005	52.595	0.000	0.000	0.000	0.000	0.000	0.000
78	A	396	ASP	-1	-0.772	-0.852	51.885	0.002	0.002	0.000	0.000	0.000	0.000
79	A	397	ASP	-1	-0.776	-0.883	52.840	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	398	LYS	1	0.847	0.895	52.546	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	399	LEU	0	-0.020	0.002	53.529	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	400	THR	0	-0.045	-0.036	57.066	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	401	LEU	0	-0.014	0.020	60.207	0.001	0.001	0.000	0.000	0.000	0.000
84	A	402	TRP	0	-0.006	-0.010	62.343	0.000	0.000	0.000	0.000	0.000	0.000
85	A	403	THR	0	0.046	0.035	65.511	0.000	0.000	0.000	0.000	0.000	0.000
86	A	404	THR	0	-0.080	-0.026	65.001	0.001	0.001	0.000	0.000	0.000	0.000
87	A	405	PRO	0	0.013	-0.014	65.389	0.000	0.000	0.000	0.000	0.000	0.000
88	A	406	ASP	-1	-0.916	-0.962	68.383	0.003	0.003	0.000	0.000	0.000	0.000
89	A	407	PRO	0	-0.017	0.024	70.694	0.000	0.000	0.000	0.000	0.000	0.000
90	A	408	SER	0	0.026	0.003	71.890	0.000	0.000	0.000	0.000	0.000	0.000
91	A	409	PRO	0	0.019	-0.007	74.418	0.000	0.000	0.000	0.000	0.000	0.000
92	A	410	ASN	0	-0.036	-0.003	71.952	0.000	0.000	0.000	0.000	0.000	0.000
93	A	411	CYS	0	0.007	0.007	75.227	0.000	0.000	0.000	0.000	0.000	0.000
94	A	412	ARG	1	0.804	0.891	77.650	0.000	0.000	0.000	0.000	0.000	0.000
95	A	413	ILE	0	-0.033	-0.024	80.948	0.000	0.000	0.000	0.000	0.000	0.000
96	A	414	HIS	0	-0.040	-0.007	83.562	0.000	0.000	0.000	0.000	0.000	0.000
97	A	415	SER	0	-0.034	-0.020	85.853	0.000	0.000	0.000	0.000	0.000	0.000
98	A	416	ASP	-1	-0.838	-0.930	81.507	0.001	0.001	0.000	0.000	0.000	0.000
99	A	417	ASN	0	-0.024	-0.012	78.299	0.000	0.000	0.000	0.000	0.000	0.000
100	A	418	ASP	-1	-0.664	-0.792	80.541	0.001	0.001	0.000	0.000	0.000	0.000
101	A	419	CYS	0	-0.024	-0.013	80.237	0.000	0.000	0.000	0.000	0.000	0.000
102	A	420	LYS	1	0.858	0.949	74.569	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	421	PHE	0	0.024	-0.015	73.017	0.000	0.000	0.000	0.000	0.000	0.000
104	A	422	THR	0	0.013	0.002	70.731	0.000	0.000	0.000	0.000	0.000	0.000
105	A	423	LEU	0	-0.011	-0.005	69.323	0.000	0.000	0.000	0.000	0.000	0.000
106	A	424	VAL	0	-0.020	-0.018	64.748	0.000	0.000	0.000	0.000	0.000	0.000
107	A	425	LEU	0	-0.004	0.007	64.662	0.000	0.000	0.000	0.000	0.000	0.000
108	A	426	THR	0	0.042	0.003	60.296	0.000	0.000	0.000	0.000	0.000	0.000
109	A	427	LYS	1	0.813	0.897	57.355	0.006	0.006	0.000	0.000	0.000	0.000
110	A	428	CYS	0	-0.042	-0.018	58.780	0.000	0.000	0.000	0.000	0.000	0.000
111	A	429	GLY	0	0.029	0.011	57.420	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	430	SER	0	0.027	0.011	58.301	0.000	0.000	0.000	0.000	0.000	0.000
113	A	431	GLN	0	0.014	0.019	61.020	0.000	0.000	0.000	0.000	0.000	0.000
114	A	432	VAL	0	-0.013	0.010	62.404	0.000	0.000	0.000	0.000	0.000	0.000
115	A	433	LEU	0	0.008	0.011	64.190	0.000	0.000	0.000	0.000	0.000	0.000
116	A	434	ALA	0	0.015	-0.006	65.680	0.000	0.000	0.000	0.000	0.000	0.000
117	A	435	THR	0	-0.025	-0.011	68.338	0.000	0.000	0.000	0.000	0.000	0.000
118	A	436	VAL	0	0.004	-0.003	70.701	0.000	0.000	0.000	0.000	0.000	0.000
119	A	437	ALA	0	0.014	0.000	73.576	0.000	0.000	0.000	0.000	0.000	0.000
120	A	438	ALA	0	0.005	0.011	76.067	0.000	0.000	0.000	0.000	0.000	0.000
121	A	439	LEU	0	0.010	0.008	78.749	0.000	0.000	0.000	0.000	0.000	0.000
122	A	440	ALA	0	0.029	0.024	80.925	0.000	0.000	0.000	0.000	0.000	0.000
123	A	441	VAL	0	-0.062	-0.052	80.521	0.000	0.000	0.000	0.000	0.000	0.000
124	A	442	SER	0	0.006	-0.002	83.801	0.000	0.000	0.000	0.000	0.000	0.000
125	A	443	GLY	0	0.000	0.005	86.691	0.000	0.000	0.000	0.000	0.000	0.000
126	A	444	ASP	-1	-0.885	-0.932	88.716	0.001	0.001	0.000	0.000	0.000	0.000
127	A	445	LEU	0	0.029	-0.010	88.330	0.000	0.000	0.000	0.000	0.000	0.000
128	A	446	SER	0	-0.023	0.006	91.246	0.000	0.000	0.000	0.000	0.000	0.000
129	A	447	SER	0	-0.092	-0.050	91.571	0.000	0.000	0.000	0.000	0.000	0.000
130	A	448	MET	0	-0.044	-0.024	85.031	0.000	0.000	0.000	0.000	0.000	0.000
131	A	449	THR	0	-0.050	-0.029	89.423	0.000	0.000	0.000	0.000	0.000	0.000
132	A	450	GLY	0	0.032	0.036	91.721	0.000	0.000	0.000	0.000	0.000	0.000
133	A	451	THR	0	-0.053	-0.045	95.214	0.000	0.000	0.000	0.000	0.000	0.000
134	A	452	VAL	0	-0.030	-0.003	90.285	0.000	0.000	0.000	0.000	0.000	0.000
135	A	453	ALA	0	0.021	0.028	92.828	0.000	0.000	0.000	0.000	0.000	0.000
136	A	454	SER	0	0.019	-0.025	87.723	0.000	0.000	0.000	0.000	0.000	0.000
137	A	455	VAL	0	-0.006	0.016	83.281	0.000	0.000	0.000	0.000	0.000	0.000
138	A	456	SER	0	-0.024	-0.027	82.634	0.000	0.000	0.000	0.000	0.000	0.000
139	A	457	ILE	0	0.000	0.012	76.818	0.000	0.000	0.000	0.000	0.000	0.000
140	A	458	PHE	0	-0.024	-0.021	77.103	0.000	0.000	0.000	0.000	0.000	0.000
141	A	459	LEU	0	-0.002	0.000	70.971	0.000	0.000	0.000	0.000	0.000	0.000
142	A	460	ARG	1	0.869	0.939	73.092	0.002	0.002	0.000	0.000	0.000	0.000
143	A	461	PHE	0	0.010	-0.006	67.602	0.000	0.000	0.000	0.000	0.000	0.000
144	A	462	ASP	-1	-0.677	-0.854	65.655	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	463	GLN	0	-0.011	-0.014	64.296	0.000	0.000	0.000	0.000	0.000	0.000
146	A	464	ASN	0	-0.052	-0.023	61.334	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	465	GLY	0	0.029	-0.001	62.275	0.000	0.000	0.000	0.000	0.000	0.000
148	A	466	VAL	0	-0.027	-0.006	63.128	0.001	0.001	0.000	0.000	0.000	0.000
149	A	467	LEU	0	-0.034	-0.006	65.610	0.000	0.000	0.000	0.000	0.000	0.000
150	A	468	MET	0	-0.008	0.005	68.956	0.000	0.000	0.000	0.000	0.000	0.000
151	A	469	GLU	-1	-0.815	-0.905	71.586	0.000	0.000	0.000	0.000	0.000	0.000
152	A	470	ASN	0	-0.014	0.015	74.381	0.000	0.000	0.000	0.000	0.000	0.000
153	A	471	SER	0	-0.008	-0.026	73.732	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	472	SER	0	0.005	0.008	76.120	0.000	0.000	0.000	0.000	0.000	0.000
155	A	473	LEU	0	-0.030	-0.012	70.503	0.000	0.000	0.000	0.000	0.000	0.000
156	A	474	LYS	1	0.840	0.914	73.032	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	475	LYS	1	0.876	0.912	67.745	0.000	0.000	0.000	0.000	0.000	0.000
158	A	476	HIS	0	-0.040	-0.011	66.188	0.000	0.000	0.000	0.000	0.000	0.000
159	A	477	TYR	0	-0.020	-0.011	66.066	0.000	0.000	0.000	0.000	0.000	0.000
160	A	478	TRP	0	0.061	0.038	66.558	0.000	0.000	0.000	0.000	0.000	0.000
161	A	479	ASN	0	-0.013	-0.035	60.309	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	480	PHE	0	0.015	-0.004	57.490	0.000	0.000	0.000	0.000	0.000	0.000
163	A	481	ARG	1	0.794	0.896	56.659	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	482	ASN	0	0.006	-0.009	56.032	0.000	0.000	0.000	0.000	0.000	0.000
165	A	483	GLY	0	0.007	0.033	57.512	0.001	0.001	0.000	0.000	0.000	0.000
166	A	484	ASN	0	-0.051	-0.041	58.836	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	485	SER	0	0.048	0.008	61.411	0.000	0.000	0.000	0.000	0.000	0.000
168	A	486	THR	0	0.032	0.016	61.291	0.000	0.000	0.000	0.000	0.000	0.000
169	A	487	ASN	0	-0.079	-0.041	55.934	0.001	0.001	0.000	0.000	0.000	0.000
170	A	488	ALA	0	0.009	0.006	57.677	0.000	0.000	0.000	0.000	0.000	0.000
171	A	489	ASN	0	-0.002	-0.001	56.945	0.000	0.000	0.000	0.000	0.000	0.000
172	A	490	PRO	0	0.024	0.018	58.913	0.000	0.000	0.000	0.000	0.000	0.000
173	A	491	TYR	0	-0.046	-0.022	58.730	0.000	0.000	0.000	0.000	0.000	0.000
174	A	492	THR	0	0.022	-0.002	56.814	0.000	0.000	0.000	0.000	0.000	0.000
175	A	493	ASN	0	0.024	0.000	57.573	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	494	ALA	0	0.022	0.018	58.767	0.000	0.000	0.000	0.000	0.000	0.000
177	A	495	VAL	0	0.078	0.049	60.136	0.000	0.000	0.000	0.000	0.000	0.000
178	A	496	GLY	0	-0.023	-0.009	59.228	0.000	0.000	0.000	0.000	0.000	0.000
179	A	497	PHE	0	-0.036	-0.027	58.604	0.000	0.000	0.000	0.000	0.000	0.000
180	A	498	MET	0	-0.034	0.036	63.081	0.000	0.000	0.000	0.000	0.000	0.000
181	A	499	PRO	0	0.032	0.017	65.560	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	500	ASN	0	-0.013	-0.015	64.448	0.000	0.000	0.000	0.000	0.000	0.000
183	A	501	LEU	0	0.055	0.018	67.322	0.000	0.000	0.000	0.000	0.000	0.000
184	A	502	LEU	0	-0.041	-0.005	65.869	0.000	0.000	0.000	0.000	0.000	0.000
185	A	503	ALA	0	-0.103	-0.051	69.140	0.000	0.000	0.000	0.000	0.000	0.000
186	A	504	TYR	0	-0.007	-0.009	69.377	0.000	0.000	0.000	0.000	0.000	0.000
187	A	505	PRO	0	0.055	0.036	72.806	0.000	0.000	0.000	0.000	0.000	0.000
188	A	506	LYS	1	0.875	0.948	74.112	0.005	0.005	0.000	0.000	0.000	0.000
189	A	507	THR	0	-0.058	-0.023	75.727	0.000	0.000	0.000	0.000	0.000	0.000
190	A	508	GLN	0	0.052	0.039	79.440	0.000	0.000	0.000	0.000	0.000	0.000
191	A	509	SER	0	-0.033	-0.018	82.241	0.000	0.000	0.000	0.000	0.000	0.000
192	A	510	GLN	0	0.086	0.052	81.863	0.000	0.000	0.000	0.000	0.000	0.000
193	A	511	THR	0	-0.011	0.000	78.751	0.000	0.000	0.000	0.000	0.000	0.000
194	A	512	ALA	0	0.033	0.000	80.041	0.000	0.000	0.000	0.000	0.000	0.000
195	A	513	LYS	1	0.949	0.984	71.880	0.008	0.008	0.000	0.000	0.000	0.000
196	A	514	ASN	0	-0.046	-0.026	75.766	0.000	0.000	0.000	0.000	0.000	0.000
197	A	515	ASN	0	-0.039	-0.006	76.737	0.001	0.001	0.000	0.000	0.000	0.000
198	A	516	ILE	0	0.019	0.025	73.589	0.000	0.000	0.000	0.000	0.000	0.000
199	A	517	VAL	0	-0.024	-0.022	78.279	0.000	0.000	0.000	0.000	0.000	0.000
200	A	518	SER	0	0.010	0.004	79.330	0.000	0.000	0.000	0.000	0.000	0.000
201	A	519	GLN	0	0.008	0.024	82.418	0.000	0.000	0.000	0.000	0.000	0.000
202	A	520	VAL	0	-0.017	-0.010	81.032	0.000	0.000	0.000	0.000	0.000	0.000
203	A	521	TYR	0	-0.016	-0.031	84.047	0.000	0.000	0.000	0.000	0.000	0.000
204	A	522	LEU	0	0.012	0.015	84.908	0.000	0.000	0.000	0.000	0.000	0.000
205	A	523	HIS	0	-0.010	-0.014	85.019	0.000	0.000	0.000	0.000	0.000	0.000
206	A	524	GLY	0	-0.045	-0.012	84.438	0.000	0.000	0.000	0.000	0.000	0.000
207	A	525	ASP	-1	-0.816	-0.883	85.121	0.000	0.000	0.000	0.000	0.000	0.000
208	A	526	LYS	1	0.973	0.969	88.866	0.001	0.001	0.000	0.000	0.000	0.000
209	A	527	THR	0	-0.120	-0.084	90.046	0.000	0.000	0.000	0.000	0.000	0.000
210	A	528	LYS	1	0.838	0.927	90.220	0.000	0.000	0.000	0.000	0.000	0.000
211	A	529	PRO	0	0.000	0.013	88.867	0.000	0.000	0.000	0.000	0.000	0.000
212	A	530	MET	0	-0.035	-0.005	85.141	0.000	0.000	0.000	0.000	0.000	0.000
213	A	531	ILE	0	-0.013	0.004	85.528	0.000	0.000	0.000	0.000	0.000	0.000
214	A	532	LEU	0	-0.005	-0.003	78.427	0.000	0.000	0.000	0.000	0.000	0.000
215	A	533	THR	0	-0.012	-0.010	81.532	0.000	0.000	0.000	0.000	0.000	0.000
216	A	534	ILE	0	-0.002	0.001	74.868	0.000	0.000	0.000	0.000	0.000	0.000
217	A	535	THR	0	-0.052	-0.036	77.698	0.000	0.000	0.000	0.000	0.000	0.000
218	A	536	LEU	0	-0.019	-0.012	71.679	0.000	0.000	0.000	0.000	0.000	0.000
219	A	537	ASN	0	0.007	-0.008	70.076	0.000	0.000	0.000	0.000	0.000	0.000
220	A	538	GLY	0	0.008	-0.008	74.411	0.000	0.000	0.000	0.000	0.000	0.000
221	A	539	THR	0	0.020	-0.028	77.481	0.000	0.000	0.000	0.000	0.000	0.000
222	A	540	SER	0	-0.035	0.005	76.554	0.000	0.000	0.000	0.000	0.000	0.000
223	A	541	GLU	-1	-0.782	-0.874	73.425	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	542	SER	0	-0.040	-0.026	76.427	0.000	0.000	0.000	0.000	0.000	0.000
225	A	543	THR	0	0.000	-0.034	77.348	0.000	0.000	0.000	0.000	0.000	0.000
226	A	544	GLU	-1	-0.931	-0.950	79.820	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	545	THR	0	0.044	0.013	79.046	0.000	0.000	0.000	0.000	0.000	0.000
228	A	546	SER	0	-0.048	-0.035	76.551	0.000	0.000	0.000	0.000	0.000	0.000
229	A	547	GLU	-1	-0.885	-0.938	74.267	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	548	VAL	0	-0.031	0.002	74.731	0.000	0.000	0.000	0.000	0.000	0.000
231	A	549	SER	0	-0.020	-0.021	72.455	0.000	0.000	0.000	0.000	0.000	0.000
232	A	550	THR	0	-0.091	-0.037	67.626	0.000	0.000	0.000	0.000	0.000	0.000
233	A	551	TYR	0	0.008	0.000	64.420	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	552	SER	0	0.013	-0.013	70.502	0.000	0.000	0.000	0.000	0.000	0.000
235	A	553	MET	0	-0.003	0.015	69.519	0.000	0.000	0.000	0.000	0.000	0.000
236	A	554	SER	0	0.011	0.010	74.232	0.000	0.000	0.000	0.000	0.000	0.000
237	A	555	PHE	0	-0.029	-0.013	72.964	0.000	0.000	0.000	0.000	0.000	0.000
238	A	556	THR	0	0.061	0.030	79.108	0.000	0.000	0.000	0.000	0.000	0.000
239	A	557	TRP	0	-0.002	0.011	78.413	0.000	0.000	0.000	0.000	0.000	0.000
240	A	558	SER	0	0.026	0.005	84.939	0.000	0.000	0.000	0.000	0.000	0.000
241	A	559	TRP	0	-0.008	-0.007	87.698	0.000	0.000	0.000	0.000	0.000	0.000
242	A	560	GLU	-1	-0.833	-0.897	91.666	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	561	SER	0	0.048	0.002	95.480	0.000	0.000	0.000	0.000	0.000	0.000
244	A	562	GLY	0	-0.004	-0.002	96.885	0.000	0.000	0.000	0.000	0.000	0.000
245	A	563	LYS	1	0.837	0.909	95.309	0.001	0.001	0.000	0.000	0.000	0.000
246	A	564	TYR	0	-0.006	-0.024	91.390	0.000	0.000	0.000	0.000	0.000	0.000
247	A	565	THR	0	0.044	0.022	93.473	0.000	0.000	0.000	0.000	0.000	0.000
248	A	566	THR	0	0.038	0.018	95.068	0.000	0.000	0.000	0.000	0.000	0.000
249	A	567	GLU	-1	-0.878	-0.917	90.811	0.001	0.001	0.000	0.000	0.000	0.000
250	A	568	THR	0	0.024	0.020	86.044	0.000	0.000	0.000	0.000	0.000	0.000
251	A	569	PHE	0	0.024	-0.002	82.158	0.000	0.000	0.000	0.000	0.000	0.000
252	A	570	ALA	0	0.054	0.026	82.748	0.000	0.000	0.000	0.000	0.000	0.000
253	A	571	THR	0	-0.010	0.006	79.217	0.000	0.000	0.000	0.000	0.000	0.000
254	A	572	ASN	0	-0.005	-0.011	79.490	0.000	0.000	0.000	0.000	0.000	0.000
255	A	573	SER	0	0.007	-0.001	73.927	0.000	0.000	0.000	0.000	0.000	0.000
256	A	574	TYR	0	0.010	0.024	75.305	0.000	0.000	0.000	0.000	0.000	0.000
257	A	575	THR	0	-0.006	-0.014	70.194	0.000	0.000	0.000	0.000	0.000	0.000
258	A	576	PHE	0	-0.013	-0.003	71.318	0.000	0.000	0.000	0.000	0.000	0.000
259	A	577	SER	0	0.017	-0.005	67.490	0.000	0.000	0.000	0.000	0.000	0.000
260	A	578	TYR	0	-0.049	-0.031	66.621	0.000	0.000	0.000	0.000	0.000	0.000
261	A	579	ILE	0	0.003	-0.001	65.183	0.000	0.000	0.000	0.000	0.000	0.000
262	A	580	ALA	0	0.037	0.012	62.238	0.000	0.000	0.000	0.000	0.000	0.000
263	A	581	GLN	0	0.039	0.020	62.806	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	582	GLU	-1	-0.970	-0.969	58.068	-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)