FMO DATABASE

FMODB ID: L7L49

Calculation Name: 1WA9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WA9

Chain ID: A

ChEMBL ID:

UniProt ID: P07663

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4264991.075725
FMO2-HF: Nuclear repulsion	4134960.912693
FMO2-HF: Total energy	-130030.163031
FMO2-MP2: Total energy	-130400.875126

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:237:GLU)

Summations of interaction energy for fragment #1(A:237:GLU)

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.
-259.914	-265.966	36.531	-17.195	-13.284	0.149

Interaction energy analysis for fragmet #1(A:237:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.906

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	239	SER	0	-0.033	-0.013	3.424	1.710	4.086	0.023	-1.284	-1.115	0.000
4	A	240	PHE	0	-0.014	0.015	5.418	-4.084	-4.084	0.000	0.000	0.000	0.000
5	A	241	CYS	0	0.005	0.008	9.130	1.930	1.930	0.000	0.000	0.000	0.000
6	A	242	CYS	0	-0.032	-0.003	11.972	-1.301	-1.301	0.000	0.000	0.000	0.000
7	A	243	VAL	0	0.035	0.015	15.469	0.550	0.550	0.000	0.000	0.000	0.000
8	A	244	ILE	0	-0.015	-0.008	17.910	-0.476	-0.476	0.000	0.000	0.000	0.000
9	A	245	SER	0	0.036	0.005	21.111	-0.139	-0.139	0.000	0.000	0.000	0.000
10	A	246	MET	0	-0.027	-0.025	22.950	0.460	0.460	0.000	0.000	0.000	0.000
11	A	247	HIS	0	0.002	0.022	25.605	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	248	ASP	-1	-0.827	-0.911	27.384	10.890	10.890	0.000	0.000	0.000	0.000
13	A	249	GLY	0	-0.011	0.010	24.029	0.046	0.046	0.000	0.000	0.000	0.000
14	A	250	ILE	0	-0.066	-0.028	23.090	0.714	0.714	0.000	0.000	0.000	0.000
15	A	251	VAL	0	-0.039	-0.025	18.782	0.273	0.273	0.000	0.000	0.000	0.000
16	A	252	LEU	0	0.023	0.007	21.336	-0.449	-0.449	0.000	0.000	0.000	0.000
17	A	253	TYR	0	0.019	0.009	19.831	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	254	THR	0	0.029	-0.001	14.920	0.672	0.672	0.000	0.000	0.000	0.000
19	A	255	THR	0	0.030	0.030	11.425	-0.741	-0.741	0.000	0.000	0.000	0.000
20	A	256	PRO	0	0.010	-0.019	14.157	0.169	0.169	0.000	0.000	0.000	0.000
21	A	257	SER	0	0.075	0.022	9.242	-1.219	-1.219	0.000	0.000	0.000	0.000
22	A	258	ILE	0	-0.012	0.004	10.537	1.296	1.296	0.000	0.000	0.000	0.000
23	A	259	THR	0	-0.055	-0.041	12.435	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	260	ASP	-1	-0.893	-0.942	10.727	19.504	19.504	0.000	0.000	0.000	0.000
25	A	261	VAL	0	0.008	0.020	6.760	0.876	0.876	0.000	0.000	0.000	0.000
26	A	262	LEU	0	-0.043	-0.033	9.127	0.355	0.355	0.000	0.000	0.000	0.000
27	A	263	GLY	0	0.003	-0.005	12.069	-1.288	-1.288	0.000	0.000	0.000	0.000
28	A	264	TYR	0	-0.052	-0.044	14.792	-1.876	-1.876	0.000	0.000	0.000	0.000
29	A	265	PRO	0	0.019	0.012	16.891	0.264	0.264	0.000	0.000	0.000	0.000
30	A	266	ARG	1	0.818	0.885	17.363	-14.859	-14.859	0.000	0.000	0.000	0.000
31	A	267	ASP	-1	-0.751	-0.852	18.616	13.840	13.840	0.000	0.000	0.000	0.000
32	A	268	MET	0	-0.105	-0.044	20.238	-0.161	-0.161	0.000	0.000	0.000	0.000
33	A	269	TRP	0	0.025	-0.022	14.310	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	270	LEU	0	-0.033	0.007	20.449	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	271	GLY	0	0.030	0.021	22.912	-0.461	-0.461	0.000	0.000	0.000	0.000
36	A	272	ARG	1	0.802	0.887	22.345	-12.885	-12.885	0.000	0.000	0.000	0.000
37	A	273	SER	0	0.062	0.039	23.077	0.473	0.473	0.000	0.000	0.000	0.000
38	A	274	PHE	0	0.056	0.018	14.367	0.417	0.417	0.000	0.000	0.000	0.000
39	A	275	ILE	0	0.011	-0.014	19.120	0.694	0.694	0.000	0.000	0.000	0.000
40	A	276	ASP	-1	-0.842	-0.903	21.035	12.625	12.625	0.000	0.000	0.000	0.000
41	A	277	PHE	0	-0.060	-0.045	16.593	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	278	VAL	0	0.006	0.022	16.423	1.007	1.007	0.000	0.000	0.000	0.000
43	A	279	HIS	0	0.041	0.027	17.477	-1.272	-1.272	0.000	0.000	0.000	0.000
44	A	280	LEU	0	0.009	0.004	19.428	0.092	0.092	0.000	0.000	0.000	0.000
45	A	281	LYS	1	0.812	0.887	17.582	-18.042	-18.042	0.000	0.000	0.000	0.000
46	A	282	ASP	-1	-0.727	-0.866	16.637	19.197	19.197	0.000	0.000	0.000	0.000
47	A	283	ARG	1	0.839	0.924	18.913	-13.635	-13.635	0.000	0.000	0.000	0.000
48	A	284	ALA	0	0.045	0.034	21.158	-0.210	-0.210	0.000	0.000	0.000	0.000
49	A	285	THR	0	0.004	-0.006	16.457	-0.529	-0.529	0.000	0.000	0.000	0.000
50	A	286	PHE	0	0.021	-0.006	16.219	0.205	0.205	0.000	0.000	0.000	0.000
51	A	287	ALA	0	0.033	0.014	18.656	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	288	SER	0	0.019	0.016	20.949	-0.443	-0.443	0.000	0.000	0.000	0.000
53	A	289	GLN	0	-0.044	-0.006	16.207	0.531	0.531	0.000	0.000	0.000	0.000
54	A	290	ILE	0	-0.001	-0.003	18.659	-0.169	-0.169	0.000	0.000	0.000	0.000
55	A	291	THR	0	-0.024	-0.026	20.748	-0.583	-0.583	0.000	0.000	0.000	0.000
56	A	292	THR	0	-0.066	-0.049	21.651	-0.290	-0.290	0.000	0.000	0.000	0.000
57	A	293	GLY	0	-0.027	-0.005	20.428	0.222	0.222	0.000	0.000	0.000	0.000
58	A	294	ILE	0	-0.036	0.002	21.503	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	307	ALA	0	0.057	0.029	15.742	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	308	LYS	1	0.905	0.947	14.256	-17.779	-17.779	0.000	0.000	0.000	0.000
61	A	309	SER	0	0.040	0.024	13.500	1.157	1.157	0.000	0.000	0.000	0.000
62	A	310	THR	0	-0.033	-0.015	8.483	1.307	1.307	0.000	0.000	0.000	0.000
63	A	311	PHE	0	-0.005	-0.002	11.278	-0.829	-0.829	0.000	0.000	0.000	0.000
64	A	312	CYS	0	-0.020	-0.006	9.355	3.026	3.026	0.000	0.000	0.000	0.000
65	A	313	VAL	0	0.028	0.015	11.378	-2.694	-2.694	0.000	0.000	0.000	0.000
66	A	314	MET	0	-0.015	0.018	11.991	2.479	2.479	0.000	0.000	0.000	0.000
67	A	315	LEU	0	0.000	-0.003	10.878	-1.660	-1.660	0.000	0.000	0.000	0.000
68	A	316	ARG	1	0.914	0.974	14.154	-14.234	-14.234	0.000	0.000	0.000	0.000
69	A	317	ARG	1	0.868	0.906	10.138	-23.158	-23.158	0.000	0.000	0.000	0.000
70	A	318	TYR	0	-0.027	0.009	15.903	-1.403	-1.403	0.000	0.000	0.000	0.000
71	A	319	ARG	1	0.896	0.932	18.161	-14.318	-14.318	0.000	0.000	0.000	0.000
72	A	320	GLY	0	-0.014	-0.006	21.094	-0.629	-0.629	0.000	0.000	0.000	0.000
73	A	321	LEU	0	0.030	0.016	23.076	0.303	0.303	0.000	0.000	0.000	0.000
74	A	322	LYS	1	0.991	0.989	25.598	-9.690	-9.690	0.000	0.000	0.000	0.000
75	A	323	SER	0	0.079	0.042	28.773	-0.287	-0.287	0.000	0.000	0.000	0.000
76	A	324	GLY	0	-0.089	-0.037	26.457	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	325	GLY	0	-0.003	-0.007	25.793	0.494	0.494	0.000	0.000	0.000	0.000
78	A	326	PHE	0	0.008	0.000	27.789	-0.207	-0.207	0.000	0.000	0.000	0.000
79	A	327	GLY	0	0.050	0.032	29.199	0.242	0.242	0.000	0.000	0.000	0.000
80	A	328	VAL	0	0.011	0.002	24.448	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	329	ILE	0	0.038	0.018	26.252	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	330	GLY	0	-0.030	-0.005	26.880	0.214	0.214	0.000	0.000	0.000	0.000
83	A	331	ARG	1	0.881	0.924	23.450	-10.483	-10.483	0.000	0.000	0.000	0.000
84	A	332	PRO	0	0.046	0.036	21.906	-0.194	-0.194	0.000	0.000	0.000	0.000
85	A	333	VAL	0	-0.050	-0.016	20.677	0.598	0.598	0.000	0.000	0.000	0.000
86	A	334	SER	0	0.040	0.021	15.788	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	335	TYR	0	-0.001	-0.017	15.562	-0.228	-0.228	0.000	0.000	0.000	0.000
88	A	336	GLU	-1	-0.799	-0.860	10.268	24.092	24.092	0.000	0.000	0.000	0.000
89	A	337	PRO	0	0.027	0.022	9.047	-0.740	-0.740	0.000	0.000	0.000	0.000
90	A	338	PHE	0	0.037	0.002	7.068	4.278	4.278	0.000	0.000	0.000	0.000
91	A	339	ARG	1	0.905	0.939	4.593	-57.157	-57.023	-0.001	-0.017	-0.116	0.000
92	A	340	LEU	0	-0.002	0.003	7.039	2.153	2.153	0.000	0.000	0.000	0.000
93	A	341	GLY	0	0.035	0.005	9.739	-0.458	-0.458	0.000	0.000	0.000	0.000
94	A	342	LEU	0	0.001	0.016	11.107	-0.531	-0.531	0.000	0.000	0.000	0.000
95	A	343	THR	0	-0.078	-0.051	14.820	0.108	0.108	0.000	0.000	0.000	0.000
96	A	344	PHE	0	0.054	0.031	16.756	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	345	ARG	1	0.866	0.920	17.633	-14.847	-14.847	0.000	0.000	0.000	0.000
98	A	346	GLU	-1	-0.763	-0.858	22.739	10.338	10.338	0.000	0.000	0.000	0.000
99	A	347	ALA	0	-0.060	-0.027	25.627	0.286	0.286	0.000	0.000	0.000	0.000
100	A	348	PRO	0	-0.031	-0.006	25.945	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	349	GLU	-1	-0.876	-0.942	28.972	9.359	9.359	0.000	0.000	0.000	0.000
102	A	350	GLU	-1	-0.962	-0.975	30.932	9.898	9.898	0.000	0.000	0.000	0.000
103	A	351	ALA	0	-0.083	-0.058	33.584	-0.268	-0.268	0.000	0.000	0.000	0.000
104	A	352	ARG	1	0.909	0.966	37.371	-7.460	-7.460	0.000	0.000	0.000	0.000
105	A	353	PRO	0	0.044	0.013	39.199	0.048	0.048	0.000	0.000	0.000	0.000
106	A	354	ASP	-1	-0.801	-0.866	40.291	6.776	6.776	0.000	0.000	0.000	0.000
107	A	355	ASN	0	-0.057	-0.026	39.855	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	356	TYR	0	-0.060	-0.061	41.607	0.054	0.054	0.000	0.000	0.000	0.000
109	A	357	MET	0	0.016	0.022	35.675	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	358	VAL	0	-0.030	-0.022	40.406	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	359	SER	0	-0.060	-0.050	38.331	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	360	ASN	0	-0.016	-0.005	37.906	0.323	0.323	0.000	0.000	0.000	0.000
113	A	361	GLY	0	0.038	0.013	35.596	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	362	THR	0	-0.089	-0.042	30.245	0.135	0.135	0.000	0.000	0.000	0.000
115	A	363	ASN	0	0.048	0.024	30.065	0.185	0.185	0.000	0.000	0.000	0.000
116	A	364	MET	0	-0.033	-0.007	23.980	0.258	0.258	0.000	0.000	0.000	0.000
117	A	365	LEU	0	0.029	0.016	22.167	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	366	LEU	0	-0.028	-0.023	17.177	0.385	0.385	0.000	0.000	0.000	0.000
119	A	367	VAL	0	-0.002	0.006	14.534	0.152	0.152	0.000	0.000	0.000	0.000
120	A	368	ILE	0	-0.017	-0.014	12.253	0.478	0.478	0.000	0.000	0.000	0.000
121	A	369	CYS	0	-0.013	-0.013	8.306	0.987	0.987	0.000	0.000	0.000	0.000
122	A	370	ALA	0	0.015	-0.004	8.066	0.442	0.442	0.000	0.000	0.000	0.000
123	A	371	THR	0	0.008	-0.025	1.685	-21.541	-27.453	17.577	-7.180	-4.484	0.051
124	A	372	PRO	0	0.023	0.032	2.833	-3.263	-2.460	0.128	-0.160	-0.772	0.000
125	A	373	ILE	0	-0.047	-0.036	3.520	12.927	13.660	0.029	-0.264	-0.498	-0.002
126	A	374	LYS	1	0.881	0.931	1.692	-132.817	-137.003	18.775	-8.290	-6.299	0.100
127	A	375	SER	0	0.020	0.005	6.147	1.047	1.047	0.000	0.000	0.000	0.000
128	A	376	SER	0	-0.030	-0.046	8.970	3.352	3.352	0.000	0.000	0.000	0.000
129	A	377	TYR	0	-0.056	-0.024	10.058	0.452	0.452	0.000	0.000	0.000	0.000
130	A	378	LYS	1	0.777	0.883	8.658	-30.644	-30.644	0.000	0.000	0.000	0.000
131	A	379	VAL	0	0.018	0.011	14.716	-0.995	-0.995	0.000	0.000	0.000	0.000
132	A	380	PRO	0	0.033	-0.002	17.874	0.609	0.609	0.000	0.000	0.000	0.000
133	A	381	ASP	-1	-0.826	-0.883	19.457	13.958	13.958	0.000	0.000	0.000	0.000
134	A	382	GLU	-1	-0.916	-0.969	14.452	21.508	21.508	0.000	0.000	0.000	0.000
135	A	383	ILE	0	0.035	0.024	19.045	0.201	0.201	0.000	0.000	0.000	0.000
136	A	384	LEU	0	-0.026	-0.002	18.734	0.937	0.937	0.000	0.000	0.000	0.000
137	A	385	SER	0	0.018	0.010	16.447	-0.599	-0.599	0.000	0.000	0.000	0.000
138	A	386	GLN	0	0.051	0.014	16.635	1.221	1.221	0.000	0.000	0.000	0.000
139	A	387	LYS	1	0.952	0.979	9.933	-27.475	-27.475	0.000	0.000	0.000	0.000
140	A	388	SER	0	0.003	0.006	12.173	2.949	2.949	0.000	0.000	0.000	0.000
141	A	389	PRO	0	0.010	0.006	9.835	-0.562	-0.562	0.000	0.000	0.000	0.000
142	A	390	LYS	1	0.879	0.937	12.358	-25.549	-25.549	0.000	0.000	0.000	0.000
143	A	391	PHE	0	-0.034	-0.013	14.173	1.583	1.583	0.000	0.000	0.000	0.000
144	A	392	ALA	0	0.034	0.024	16.056	-1.214	-1.214	0.000	0.000	0.000	0.000
145	A	393	ILE	0	-0.017	-0.016	18.652	0.711	0.711	0.000	0.000	0.000	0.000
146	A	394	ARG	1	0.911	0.976	21.251	-13.781	-13.781	0.000	0.000	0.000	0.000
147	A	395	HIS	0	0.020	0.019	24.617	0.301	0.301	0.000	0.000	0.000	0.000
148	A	396	THR	0	0.041	0.014	27.664	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	397	ALA	0	0.034	0.026	31.202	0.050	0.050	0.000	0.000	0.000	0.000
150	A	398	THR	0	0.013	-0.001	34.209	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	399	GLY	0	0.024	0.019	31.200	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	400	ILE	0	-0.024	0.003	29.288	0.326	0.326	0.000	0.000	0.000	0.000
153	A	401	ILE	0	-0.021	-0.010	21.781	0.013	0.013	0.000	0.000	0.000	0.000
154	A	402	SER	0	-0.013	-0.021	24.750	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	403	HIS	0	-0.029	-0.025	20.981	0.156	0.156	0.000	0.000	0.000	0.000
156	A	404	VAL	0	0.037	0.009	15.948	-0.415	-0.415	0.000	0.000	0.000	0.000
157	A	405	ASP	-1	-0.801	-0.870	13.950	21.039	21.039	0.000	0.000	0.000	0.000
158	A	406	SER	0	0.024	-0.007	10.027	2.147	2.147	0.000	0.000	0.000	0.000
159	A	407	ALA	0	-0.021	-0.015	9.708	2.893	2.893	0.000	0.000	0.000	0.000
160	A	408	ALA	0	0.036	0.021	10.791	0.637	0.637	0.000	0.000	0.000	0.000
161	A	409	VAL	0	0.020	0.021	10.021	-0.332	-0.332	0.000	0.000	0.000	0.000
162	A	410	SER	0	-0.013	-0.020	6.939	0.417	0.417	0.000	0.000	0.000	0.000
163	A	411	ALA	0	-0.042	-0.003	9.528	-0.294	-0.294	0.000	0.000	0.000	0.000
164	A	412	LEU	0	0.041	0.027	13.012	-1.701	-1.701	0.000	0.000	0.000	0.000
165	A	413	GLY	0	0.044	0.029	13.456	-1.373	-1.373	0.000	0.000	0.000	0.000
166	A	414	TYR	0	-0.060	-0.035	14.456	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	415	LEU	0	-0.020	-0.016	12.380	1.866	1.866	0.000	0.000	0.000	0.000
168	A	416	PRO	0	0.023	0.000	13.795	-1.186	-1.186	0.000	0.000	0.000	0.000
169	A	417	GLN	0	-0.018	-0.034	15.301	-0.850	-0.850	0.000	0.000	0.000	0.000
170	A	418	ASP	-1	-0.817	-0.876	17.770	17.093	17.093	0.000	0.000	0.000	0.000
171	A	419	LEU	0	-0.045	-0.018	18.322	-0.670	-0.670	0.000	0.000	0.000	0.000
172	A	420	ILE	0	-0.042	-0.020	21.027	-0.789	-0.789	0.000	0.000	0.000	0.000
173	A	421	GLY	0	0.008	0.004	23.218	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	422	ARG	1	0.840	0.922	24.364	-13.350	-13.350	0.000	0.000	0.000	0.000
175	A	423	SER	0	0.023	0.006	27.297	0.003	0.003	0.000	0.000	0.000	0.000
176	A	424	ILE	0	-0.006	-0.020	24.726	0.322	0.322	0.000	0.000	0.000	0.000
177	A	425	MET	0	-0.016	-0.019	27.528	0.103	0.103	0.000	0.000	0.000	0.000
178	A	426	ASP	-1	-0.858	-0.905	27.277	11.180	11.180	0.000	0.000	0.000	0.000
179	A	427	PHE	0	-0.034	-0.008	23.184	0.118	0.118	0.000	0.000	0.000	0.000
180	A	428	TYR	0	0.016	0.004	26.152	0.320	0.320	0.000	0.000	0.000	0.000
181	A	429	HIS	0	0.059	0.030	28.612	0.101	0.101	0.000	0.000	0.000	0.000
182	A	430	HIS	0	0.012	-0.001	30.172	-0.094	-0.094	0.000	0.000	0.000	0.000
183	A	431	GLU	-1	-0.939	-0.950	33.522	9.199	9.199	0.000	0.000	0.000	0.000
184	A	432	ASP	-1	-0.728	-0.863	30.339	10.366	10.366	0.000	0.000	0.000	0.000
185	A	433	LEU	0	-0.027	-0.017	32.662	-0.092	-0.092	0.000	0.000	0.000	0.000
186	A	434	SER	0	-0.001	-0.005	34.878	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	435	VAL	0	0.066	0.043	33.584	-0.062	-0.062	0.000	0.000	0.000	0.000
188	A	436	MET	0	-0.001	0.016	29.317	0.246	0.246	0.000	0.000	0.000	0.000
189	A	437	LYS	1	0.883	0.935	33.451	-7.918	-7.918	0.000	0.000	0.000	0.000
190	A	438	GLU	-1	-0.835	-0.912	35.968	8.896	8.896	0.000	0.000	0.000	0.000
191	A	439	THR	0	-0.001	0.010	30.853	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	440	TYR	0	0.022	-0.006	29.637	0.092	0.092	0.000	0.000	0.000	0.000
193	A	441	GLU	-1	-0.796	-0.869	34.838	7.832	7.832	0.000	0.000	0.000	0.000
194	A	442	THR	0	-0.033	-0.016	35.189	-0.182	-0.182	0.000	0.000	0.000	0.000
195	A	443	VAL	0	-0.011	-0.010	31.290	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	444	MET	0	-0.010	0.011	34.432	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	445	LYS	1	0.892	0.952	37.451	-7.860	-7.860	0.000	0.000	0.000	0.000
198	A	446	LYS	1	0.873	0.923	34.287	-9.639	-9.639	0.000	0.000	0.000	0.000
199	A	447	GLY	0	0.064	0.048	36.259	0.006	0.006	0.000	0.000	0.000	0.000
200	A	448	GLN	0	-0.040	-0.025	37.103	-0.114	-0.114	0.000	0.000	0.000	0.000
201	A	449	THR	0	-0.071	-0.043	37.713	-0.233	-0.233	0.000	0.000	0.000	0.000
202	A	450	ALA	0	0.007	0.003	36.167	0.237	0.237	0.000	0.000	0.000	0.000
203	A	451	GLY	0	0.027	0.013	32.040	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	452	ALA	0	-0.039	-0.011	31.834	0.257	0.257	0.000	0.000	0.000	0.000
205	A	453	SER	0	0.000	-0.014	28.871	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	454	PHE	0	-0.022	-0.023	30.024	-0.492	-0.492	0.000	0.000	0.000	0.000
207	A	455	CYS	0	0.049	0.040	27.071	0.243	0.243	0.000	0.000	0.000	0.000
208	A	456	SER	0	-0.051	-0.027	27.675	-0.447	-0.447	0.000	0.000	0.000	0.000
209	A	457	LYS	1	0.846	0.916	28.304	-9.519	-9.519	0.000	0.000	0.000	0.000
210	A	458	PRO	0	0.011	0.003	25.324	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	459	TYR	0	-0.030	-0.025	24.605	-0.470	-0.470	0.000	0.000	0.000	0.000
212	A	460	ARG	1	0.798	0.859	25.645	-9.779	-9.779	0.000	0.000	0.000	0.000
213	A	461	PHE	0	-0.016	-0.017	20.577	-0.363	-0.363	0.000	0.000	0.000	0.000
214	A	462	LEU	0	-0.021	0.002	22.703	0.402	0.402	0.000	0.000	0.000	0.000
215	A	463	ILE	0	-0.024	0.005	17.974	0.448	0.448	0.000	0.000	0.000	0.000
216	A	464	GLN	0	-0.026	-0.020	16.740	-1.633	-1.633	0.000	0.000	0.000	0.000
217	A	465	ASN	0	-0.021	-0.049	18.023	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	466	GLY	0	-0.005	-0.009	20.017	-0.614	-0.614	0.000	0.000	0.000	0.000
219	A	467	CYM	-1	-0.879	-0.845	21.690	14.112	14.112	0.000	0.000	0.000	0.000
220	A	468	TYR	0	0.007	-0.020	23.253	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	469	VAL	0	0.014	0.028	18.565	-0.100	-0.100	0.000	0.000	0.000	0.000
222	A	470	LEU	0	0.009	0.010	22.018	-0.617	-0.617	0.000	0.000	0.000	0.000
223	A	471	LEU	0	-0.036	-0.022	19.548	0.913	0.913	0.000	0.000	0.000	0.000
224	A	472	GLU	-1	-0.798	-0.869	21.630	14.150	14.150	0.000	0.000	0.000	0.000
225	A	473	THR	0	0.011	0.005	21.993	0.583	0.583	0.000	0.000	0.000	0.000
226	A	474	GLU	-1	-0.876	-0.906	24.092	11.696	11.696	0.000	0.000	0.000	0.000
227	A	475	TRP	0	-0.026	-0.021	25.462	0.437	0.437	0.000	0.000	0.000	0.000
228	A	476	THR	0	-0.002	-0.015	26.930	-0.209	-0.209	0.000	0.000	0.000	0.000
229	A	477	SER	0	-0.008	-0.010	29.232	0.028	0.028	0.000	0.000	0.000	0.000
230	A	478	PHE	0	-0.018	0.007	31.133	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	479	VAL	0	0.023	0.010	32.886	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	480	ASN	0	0.042	0.025	36.624	-0.308	-0.308	0.000	0.000	0.000	0.000
233	A	481	PRO	0	-0.039	-0.024	38.323	-0.191	-0.191	0.000	0.000	0.000	0.000
234	A	482	TRP	0	-0.006	-0.002	38.943	-0.163	-0.163	0.000	0.000	0.000	0.000
235	A	483	SER	0	0.017	-0.006	40.551	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	484	ARG	1	0.889	0.949	42.144	-7.378	-7.378	0.000	0.000	0.000	0.000
237	A	485	LYS	1	0.934	0.966	39.379	-7.788	-7.788	0.000	0.000	0.000	0.000
238	A	486	LEU	0	-0.006	0.001	33.178	0.139	0.139	0.000	0.000	0.000	0.000
239	A	487	GLU	-1	-0.840	-0.906	33.264	8.987	8.987	0.000	0.000	0.000	0.000
240	A	488	PHE	0	-0.030	-0.041	28.229	0.225	0.225	0.000	0.000	0.000	0.000
241	A	489	VAL	0	0.032	0.019	28.363	-0.211	-0.211	0.000	0.000	0.000	0.000
242	A	490	VAL	0	-0.049	-0.039	23.587	0.353	0.353	0.000	0.000	0.000	0.000
243	A	491	GLY	0	0.028	0.035	24.337	-0.444	-0.444	0.000	0.000	0.000	0.000
244	A	492	HIS	0	0.004	-0.004	20.962	1.371	1.371	0.000	0.000	0.000	0.000
245	A	493	HIS	0	0.057	0.025	18.714	-0.801	-0.801	0.000	0.000	0.000	0.000
246	A	494	ARG	1	0.829	0.866	17.195	-15.090	-15.090	0.000	0.000	0.000	0.000
247	A	495	VAL	0	-0.006	0.005	16.471	-0.933	-0.933	0.000	0.000	0.000	0.000
248	A	496	PHE	0	-0.042	-0.021	18.371	0.381	0.381	0.000	0.000	0.000	0.000
249	A	497	GLN	0	-0.033	-0.034	21.126	-0.415	-0.415	0.000	0.000	0.000	0.000
250	A	498	GLY	0	0.005	0.002	18.219	0.154	0.154	0.000	0.000	0.000	0.000
251	A	499	PRO	0	-0.001	-0.002	17.091	-0.839	-0.839	0.000	0.000	0.000	0.000
252	A	500	LYS	1	0.957	0.952	20.147	-13.112	-13.112	0.000	0.000	0.000	0.000
253	A	501	GLN	0	-0.006	-0.041	19.104	-0.601	-0.601	0.000	0.000	0.000	0.000
254	A	502	CYS	0	-0.024	-0.006	15.499	0.286	0.286	0.000	0.000	0.000	0.000
255	A	503	ASN	0	-0.020	-0.016	13.548	3.446	3.446	0.000	0.000	0.000	0.000
256	A	504	VAL	0	0.038	0.022	12.266	-0.833	-0.833	0.000	0.000	0.000	0.000
257	A	505	PHE	0	-0.017	-0.022	9.652	-0.422	-0.422	0.000	0.000	0.000	0.000
258	A	506	GLU	-1	-0.884	-0.911	14.706	16.092	16.092	0.000	0.000	0.000	0.000
259	A	507	ALA	0	-0.018	-0.017	17.505	-0.252	-0.252	0.000	0.000	0.000	0.000
260	A	508	ALA	0	0.025	0.019	20.753	-0.348	-0.348	0.000	0.000	0.000	0.000
261	A	509	PRO	0	-0.030	0.003	23.152	-0.527	-0.527	0.000	0.000	0.000	0.000
262	A	510	THR	0	-0.036	-0.026	26.267	-0.150	-0.150	0.000	0.000	0.000	0.000
263	A	511	CYS	0	0.015	0.005	29.282	-0.486	-0.486	0.000	0.000	0.000	0.000
264	A	512	LYS	1	0.920	0.952	27.916	-11.091	-11.091	0.000	0.000	0.000	0.000
265	A	513	LEU	0	0.021	0.025	33.441	-0.246	-0.246	0.000	0.000	0.000	0.000
266	A	514	LYS	1	0.895	0.935	36.594	-8.183	-8.183	0.000	0.000	0.000	0.000
267	A	515	ILE	0	0.078	0.049	39.364	-0.088	-0.088	0.000	0.000	0.000	0.000
268	A	516	SER	0	-0.001	-0.003	42.544	0.207	0.207	0.000	0.000	0.000	0.000
269	A	517	GLU	-1	-0.832	-0.943	44.315	7.042	7.042	0.000	0.000	0.000	0.000
270	A	518	GLU	-1	-0.951	-0.982	44.784	6.972	6.972	0.000	0.000	0.000	0.000
271	A	519	ALA	0	-0.021	-0.010	39.235	0.156	0.156	0.000	0.000	0.000	0.000
272	A	520	GLN	0	-0.008	0.010	38.086	0.151	0.151	0.000	0.000	0.000	0.000
273	A	521	SER	0	0.049	0.017	41.112	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	522	ARG	1	0.959	1.019	41.827	-7.400	-7.400	0.000	0.000	0.000	0.000
275	A	523	ASN	0	0.039	0.001	36.235	-0.188	-0.188	0.000	0.000	0.000	0.000
276	A	524	THR	0	-0.036	-0.024	38.533	0.237	0.237	0.000	0.000	0.000	0.000
277	A	525	ARG	1	0.911	0.953	39.804	-7.240	-7.240	0.000	0.000	0.000	0.000
278	A	526	ILE	0	-0.021	-0.007	37.744	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	527	LYS	1	0.840	0.899	34.389	-8.974	-8.974	0.000	0.000	0.000	0.000
280	A	528	GLU	-1	-0.744	-0.858	37.332	8.769	8.769	0.000	0.000	0.000	0.000
281	A	529	ASP	-1	-0.841	-0.917	39.946	7.471	7.471	0.000	0.000	0.000	0.000
282	A	530	ILE	0	-0.021	-0.006	34.660	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	531	VAL	0	0.013	0.014	36.318	0.019	0.019	0.000	0.000	0.000	0.000
284	A	532	LYS	1	0.841	0.919	37.692	-7.449	-7.449	0.000	0.000	0.000	0.000
285	A	533	ARG	1	0.759	0.840	39.370	-7.793	-7.793	0.000	0.000	0.000	0.000
286	A	534	LEU	0	-0.010	-0.015	33.344	0.032	0.032	0.000	0.000	0.000	0.000
287	A	535	ALA	0	-0.013	0.007	37.790	0.069	0.069	0.000	0.000	0.000	0.000
288	A	536	GLU	-1	-0.837	-0.895	40.347	7.155	7.155	0.000	0.000	0.000	0.000
289	A	537	THR	0	-0.059	-0.027	41.749	0.163	0.163	0.000	0.000	0.000	0.000
290	A	538	VAL	0	-0.004	-0.004	39.300	-0.184	-0.184	0.000	0.000	0.000	0.000
291	A	539	SER	0	0.005	0.007	42.659	0.036	0.036	0.000	0.000	0.000	0.000
292	A	540	ARG	1	0.867	0.912	37.847	-8.335	-8.335	0.000	0.000	0.000	0.000
293	A	541	PRO	0	0.003	0.007	44.984	-0.055	-0.055	0.000	0.000	0.000	0.000
294	A	542	SER	0	0.055	0.033	47.139	0.102	0.102	0.000	0.000	0.000	0.000
295	A	543	ASP	-1	-0.846	-0.917	49.415	6.309	6.309	0.000	0.000	0.000	0.000
296	A	544	THR	0	-0.048	-0.041	49.969	-0.149	-0.149	0.000	0.000	0.000	0.000
297	A	545	VAL	0	0.011	0.001	51.744	-0.091	-0.091	0.000	0.000	0.000	0.000
298	A	546	LYS	1	1.007	1.017	54.241	-5.660	-5.660	0.000	0.000	0.000	0.000
299	A	547	GLN	0	-0.001	0.019	53.770	-0.141	-0.141	0.000	0.000	0.000	0.000
300	A	548	GLU	-1	-0.752	-0.848	55.415	5.717	5.717	0.000	0.000	0.000	0.000
301	A	549	VAL	0	0.004	-0.005	57.407	-0.092	-0.092	0.000	0.000	0.000	0.000
302	A	550	SER	0	-0.025	-0.037	59.996	-0.130	-0.130	0.000	0.000	0.000	0.000
303	A	551	ARG	1	0.884	0.924	56.135	-5.907	-5.907	0.000	0.000	0.000	0.000
304	A	552	ARG	1	0.835	0.903	57.892	-5.689	-5.689	0.000	0.000	0.000	0.000
305	A	553	CYS	0	-0.007	0.011	62.963	-0.064	-0.064	0.000	0.000	0.000	0.000
306	A	554	GLN	0	0.034	0.011	63.202	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	555	ALA	0	-0.010	0.002	64.323	-0.069	-0.069	0.000	0.000	0.000	0.000
308	A	556	LEU	0	-0.012	-0.002	66.356	-0.054	-0.054	0.000	0.000	0.000	0.000
309	A	557	ALA	0	0.027	0.012	68.318	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	558	SER	0	0.011	0.004	69.180	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	559	PHE	0	-0.037	-0.004	69.713	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	560	MET	0	0.011	0.002	71.586	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	561	GLU	-1	-0.902	-0.958	74.210	4.241	4.241	0.000	0.000	0.000	0.000
314	A	562	THR	0	-0.064	-0.038	73.443	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	563	LEU	0	-0.009	0.004	75.268	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	564	MET	0	-0.026	-0.018	77.216	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	565	ASP	-1	-0.852	-0.912	79.448	3.986	3.986	0.000	0.000	0.000	0.000
318	A	566	GLU	-1	-0.953	-0.987	77.294	4.233	4.233	0.000	0.000	0.000	0.000
319	A	567	VAL	0	-0.006	-0.007	80.696	-0.043	-0.043	0.000	0.000	0.000	0.000
320	A	568	SER	0	-0.048	-0.025	83.236	-0.059	-0.059	0.000	0.000	0.000	0.000
321	A	569	ARG	1	0.756	0.872	83.498	-3.982	-3.982	0.000	0.000	0.000	0.000
322	A	570	ALA	0	-0.035	0.001	84.148	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	571	ASP	-1	-0.997	-0.994	86.186	3.755	3.755	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:237:GLU)