FMO DATABASE

FMODB ID: J2MG9

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	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	323
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4262749.796535
FMO2-HF: Nuclear repulsion	4132725.601292
FMO2-HF: Total energy	-130024.195242
FMO2-MP2: Total energy	-130395.602697

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.
-168.181	-163.885	1.039	-1.764	-3.57	-0.005

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 : -1.018 / q_NPA : -1.016

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	-0.023	-0.013	3.605	-2.398	-0.969	-0.022	-0.550	-0.857	0.000
4	A	240	PHE	0	0.010	0.011	5.656	-3.422	-3.422	0.000	0.000	0.000	0.000
5	A	241	CYS	0	-0.031	-0.019	9.443	1.099	1.099	0.000	0.000	0.000	0.000
6	A	242	CYS	0	0.002	-0.001	12.094	-0.720	-0.720	0.000	0.000	0.000	0.000
7	A	243	VAL	0	0.012	0.020	15.621	0.487	0.487	0.000	0.000	0.000	0.000
8	A	244	ILE	0	0.033	-0.002	17.919	-0.404	-0.404	0.000	0.000	0.000	0.000
9	A	245	SER	0	0.052	0.066	20.865	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	246	MET	0	-0.029	-0.037	23.295	0.379	0.379	0.000	0.000	0.000	0.000
11	A	247	HIS	0	0.002	0.004	25.428	-0.171	-0.171	0.000	0.000	0.000	0.000
12	A	248	ASP	-1	-0.874	-0.937	27.158	10.880	10.880	0.000	0.000	0.000	0.000
13	A	249	GLY	0	0.007	0.013	24.363	0.036	0.036	0.000	0.000	0.000	0.000
14	A	250	ILE	0	-0.083	-0.052	23.279	0.650	0.650	0.000	0.000	0.000	0.000
15	A	251	VAL	0	-0.056	-0.034	19.159	0.230	0.230	0.000	0.000	0.000	0.000
16	A	252	LEU	0	0.002	-0.018	20.839	-0.516	-0.516	0.000	0.000	0.000	0.000
17	A	253	TYR	0	-0.002	0.012	19.738	-0.193	-0.193	0.000	0.000	0.000	0.000
18	A	254	THR	0	0.033	0.013	15.017	0.685	0.685	0.000	0.000	0.000	0.000
19	A	255	THR	0	-0.053	-0.013	11.702	-0.688	-0.688	0.000	0.000	0.000	0.000
20	A	256	PRO	0	0.027	-0.047	13.995	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	257	SER	0	0.063	0.029	9.409	-1.465	-1.465	0.000	0.000	0.000	0.000
22	A	258	ILE	0	0.016	0.024	10.959	0.881	0.881	0.000	0.000	0.000	0.000
23	A	259	THR	0	-0.081	-0.118	12.677	0.079	0.079	0.000	0.000	0.000	0.000
24	A	260	ASP	-1	-0.926	-0.948	9.884	19.818	19.818	0.000	0.000	0.000	0.000
25	A	261	VAL	0	-0.010	0.023	6.937	0.883	0.883	0.000	0.000	0.000	0.000
26	A	262	LEU	0	-0.008	-0.022	9.217	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	263	GLY	0	-0.035	-0.028	12.398	-1.408	-1.408	0.000	0.000	0.000	0.000
28	A	264	TYR	0	-0.023	-0.014	14.884	-1.749	-1.749	0.000	0.000	0.000	0.000
29	A	265	PRO	0	0.017	0.069	16.834	0.292	0.292	0.000	0.000	0.000	0.000
30	A	266	ARG	1	0.992	1.038	17.157	-15.078	-15.078	0.000	0.000	0.000	0.000
31	A	267	ASP	-1	-0.843	-0.935	18.988	13.399	13.399	0.000	0.000	0.000	0.000
32	A	268	MET	0	-0.121	-0.060	20.536	-0.422	-0.422	0.000	0.000	0.000	0.000
33	A	269	TRP	0	0.006	-0.016	14.773	-0.191	-0.191	0.000	0.000	0.000	0.000
34	A	270	LEU	0	0.000	0.023	20.544	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	271	GLY	0	0.058	0.040	23.031	-0.416	-0.416	0.000	0.000	0.000	0.000
36	A	272	ARG	1	0.826	0.912	22.766	-12.758	-12.758	0.000	0.000	0.000	0.000
37	A	273	SER	0	0.065	0.034	23.306	0.453	0.453	0.000	0.000	0.000	0.000
38	A	274	PHE	0	0.067	0.022	14.553	0.372	0.372	0.000	0.000	0.000	0.000
39	A	275	ILE	0	0.067	0.021	19.328	0.609	0.609	0.000	0.000	0.000	0.000
40	A	276	ASP	-1	-0.901	-0.923	20.961	12.428	12.428	0.000	0.000	0.000	0.000
41	A	277	PHE	0	-0.084	-0.051	17.150	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	278	VAL	0	-0.024	-0.015	16.578	1.065	1.065	0.000	0.000	0.000	0.000
43	A	279	HIS	0	0.042	0.042	17.695	-1.154	-1.154	0.000	0.000	0.000	0.000
44	A	280	LEU	0	-0.003	-0.010	19.532	0.096	0.096	0.000	0.000	0.000	0.000
45	A	281	LYS	1	0.895	0.927	17.139	-17.422	-17.422	0.000	0.000	0.000	0.000
46	A	282	ASP	-1	-0.759	-0.889	16.875	17.960	17.960	0.000	0.000	0.000	0.000
47	A	283	ARG	1	0.859	0.930	19.716	-13.081	-13.081	0.000	0.000	0.000	0.000
48	A	284	ALA	0	0.045	0.036	21.678	-0.092	-0.092	0.000	0.000	0.000	0.000
49	A	285	THR	0	0.024	0.001	17.235	-0.418	-0.418	0.000	0.000	0.000	0.000
50	A	286	PHE	0	0.020	0.001	16.461	0.300	0.300	0.000	0.000	0.000	0.000
51	A	287	ALA	0	0.015	-0.015	19.243	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	288	SER	0	0.003	-0.015	21.389	-0.229	-0.229	0.000	0.000	0.000	0.000
53	A	289	GLN	0	0.001	0.004	16.923	0.414	0.414	0.000	0.000	0.000	0.000
54	A	290	ILE	0	-0.079	-0.007	19.141	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	291	THR	0	0.012	0.006	21.405	-0.787	-0.787	0.000	0.000	0.000	0.000
56	A	292	THR	0	-0.070	-0.049	22.037	-0.375	-0.375	0.000	0.000	0.000	0.000
57	A	293	GLY	0	-0.011	0.002	21.511	0.484	0.484	0.000	0.000	0.000	0.000
58	A	294	ILE	0	-0.034	0.011	22.542	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	307	ALA	0	0.052	0.027	15.615	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	308	LYS	1	0.926	0.951	14.608	-17.622	-17.622	0.000	0.000	0.000	0.000
61	A	309	SER	0	0.025	0.017	13.499	1.464	1.464	0.000	0.000	0.000	0.000
62	A	310	THR	0	-0.022	-0.008	8.848	1.143	1.143	0.000	0.000	0.000	0.000
63	A	311	PHE	0	0.007	0.007	11.697	-0.732	-0.732	0.000	0.000	0.000	0.000
64	A	312	CYS	0	-0.024	-0.015	10.617	3.008	3.008	0.000	0.000	0.000	0.000
65	A	313	VAL	0	0.021	0.012	12.085	-2.271	-2.271	0.000	0.000	0.000	0.000
66	A	314	MET	0	-0.054	-0.002	12.349	1.940	1.940	0.000	0.000	0.000	0.000
67	A	315	LEU	0	0.021	0.014	11.369	-1.318	-1.318	0.000	0.000	0.000	0.000
68	A	316	ARG	1	0.894	0.964	14.511	-13.746	-13.746	0.000	0.000	0.000	0.000
69	A	317	ARG	1	0.931	0.967	11.736	-20.327	-20.327	0.000	0.000	0.000	0.000
70	A	318	TYR	0	-0.029	0.010	16.028	-1.165	-1.165	0.000	0.000	0.000	0.000
71	A	319	ARG	1	0.936	0.946	18.466	-13.632	-13.632	0.000	0.000	0.000	0.000
72	A	320	GLY	0	-0.049	-0.009	21.470	-0.581	-0.581	0.000	0.000	0.000	0.000
73	A	321	LEU	0	0.065	0.020	23.770	0.254	0.254	0.000	0.000	0.000	0.000
74	A	322	LYS	1	0.960	0.976	26.073	-9.800	-9.800	0.000	0.000	0.000	0.000
75	A	323	SER	0	0.059	0.031	29.154	-0.210	-0.210	0.000	0.000	0.000	0.000
76	A	324	GLY	0	-0.094	-0.075	27.289	-0.168	-0.168	0.000	0.000	0.000	0.000
77	A	325	GLY	0	0.014	-0.001	26.178	0.481	0.481	0.000	0.000	0.000	0.000
78	A	326	PHE	0	-0.030	0.005	27.846	-0.157	-0.157	0.000	0.000	0.000	0.000
79	A	327	GLY	0	0.063	0.027	29.331	0.167	0.167	0.000	0.000	0.000	0.000
80	A	328	VAL	0	-0.012	-0.008	24.552	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	329	ILE	0	0.015	0.006	26.694	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	330	GLY	0	-0.002	-0.014	26.343	0.360	0.360	0.000	0.000	0.000	0.000
83	A	331	ARG	1	0.942	0.999	23.170	-10.542	-10.542	0.000	0.000	0.000	0.000
84	A	332	PRO	0	0.049	0.033	22.438	-0.156	-0.156	0.000	0.000	0.000	0.000
85	A	333	VAL	0	-0.034	-0.009	20.945	0.578	0.578	0.000	0.000	0.000	0.000
86	A	334	SER	0	0.066	0.034	16.936	-0.093	-0.093	0.000	0.000	0.000	0.000
87	A	335	TYR	0	0.000	-0.026	15.711	-0.201	-0.201	0.000	0.000	0.000	0.000
88	A	336	GLU	-1	-0.875	-0.940	10.629	22.928	22.928	0.000	0.000	0.000	0.000
89	A	337	PRO	0	0.030	0.016	9.039	-0.457	-0.457	0.000	0.000	0.000	0.000
90	A	338	PHE	0	0.033	0.011	7.289	3.137	3.137	0.000	0.000	0.000	0.000
91	A	339	ARG	1	0.953	0.978	5.656	-46.181	-46.181	0.000	0.000	0.000	0.000
92	A	340	LEU	0	-0.004	-0.014	7.894	0.771	0.771	0.000	0.000	0.000	0.000
93	A	341	GLY	0	0.033	0.008	10.317	-0.227	-0.227	0.000	0.000	0.000	0.000
94	A	342	LEU	0	0.004	0.016	11.667	-0.654	-0.654	0.000	0.000	0.000	0.000
95	A	343	THR	0	-0.044	-0.041	15.114	0.631	0.631	0.000	0.000	0.000	0.000
96	A	344	PHE	0	0.041	0.043	17.283	-0.048	-0.048	0.000	0.000	0.000	0.000
97	A	345	ARG	1	0.902	0.931	17.689	-15.100	-15.100	0.000	0.000	0.000	0.000
98	A	346	GLU	-1	-0.905	-0.959	22.511	10.517	10.517	0.000	0.000	0.000	0.000
99	A	347	ALA	0	-0.062	-0.024	25.523	0.272	0.272	0.000	0.000	0.000	0.000
100	A	348	PRO	0	-0.025	0.007	25.763	-0.230	-0.230	0.000	0.000	0.000	0.000
101	A	349	GLU	-1	-0.850	-0.926	28.722	9.575	9.575	0.000	0.000	0.000	0.000
102	A	350	GLU	-1	-0.939	-0.967	30.417	9.969	9.969	0.000	0.000	0.000	0.000
103	A	351	ALA	0	-0.058	-0.044	33.621	-0.270	-0.270	0.000	0.000	0.000	0.000
104	A	352	ARG	1	0.855	0.946	37.381	-7.546	-7.546	0.000	0.000	0.000	0.000
105	A	353	PRO	0	0.052	0.008	39.079	0.030	0.030	0.000	0.000	0.000	0.000
106	A	354	ASP	-1	-0.819	-0.875	40.183	6.850	6.850	0.000	0.000	0.000	0.000
107	A	355	ASN	0	-0.064	-0.040	39.605	0.004	0.004	0.000	0.000	0.000	0.000
108	A	356	TYR	0	-0.061	-0.049	41.555	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	357	MET	0	-0.001	0.011	36.101	0.033	0.033	0.000	0.000	0.000	0.000
110	A	358	VAL	0	-0.018	-0.017	40.521	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	359	SER	0	-0.049	-0.042	38.396	-0.052	-0.052	0.000	0.000	0.000	0.000
112	A	360	ASN	0	0.021	0.015	37.885	0.360	0.360	0.000	0.000	0.000	0.000
113	A	361	GLY	0	0.010	0.010	35.757	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	362	THR	0	-0.030	0.000	30.646	0.152	0.152	0.000	0.000	0.000	0.000
115	A	363	ASN	0	0.075	0.034	29.231	0.182	0.182	0.000	0.000	0.000	0.000
116	A	364	MET	0	-0.012	0.000	24.690	0.187	0.187	0.000	0.000	0.000	0.000
117	A	365	LEU	0	0.052	0.004	22.370	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	366	LEU	0	-0.052	-0.016	17.763	0.495	0.495	0.000	0.000	0.000	0.000
119	A	367	VAL	0	-0.008	0.002	14.612	0.060	0.060	0.000	0.000	0.000	0.000
120	A	368	ILE	0	-0.026	-0.003	12.115	0.783	0.783	0.000	0.000	0.000	0.000
121	A	369	CYS	0	0.000	-0.025	8.480	0.789	0.789	0.000	0.000	0.000	0.000
122	A	370	ALA	0	-0.011	-0.005	8.509	1.602	1.602	0.000	0.000	0.000	0.000
123	A	371	THR	0	0.005	-0.014	2.220	-2.832	-1.749	0.945	-0.736	-1.292	-0.002
124	A	372	PRO	0	0.033	0.025	3.145	-1.225	-0.542	0.038	-0.128	-0.592	0.000
125	A	373	ILE	0	-0.004	0.014	3.185	10.076	10.947	0.079	-0.310	-0.640	-0.003
126	A	374	LYS	1	0.969	0.989	4.403	-57.723	-57.493	-0.001	-0.040	-0.189	0.000
127	A	375	SER	0	0.032	0.008	6.571	1.013	1.013	0.000	0.000	0.000	0.000
128	A	376	SER	0	-0.107	-0.078	9.207	4.277	4.277	0.000	0.000	0.000	0.000
129	A	377	TYR	0	-0.018	0.006	11.060	-0.392	-0.392	0.000	0.000	0.000	0.000
130	A	378	LYS	1	0.907	0.967	9.245	-29.437	-29.437	0.000	0.000	0.000	0.000
131	A	379	VAL	0	0.030	0.018	15.086	-0.732	-0.732	0.000	0.000	0.000	0.000
132	A	380	PRO	0	0.053	-0.010	18.872	0.344	0.344	0.000	0.000	0.000	0.000
133	A	381	ASP	-1	-0.860	-0.900	20.226	13.615	13.615	0.000	0.000	0.000	0.000
134	A	382	GLU	-1	-0.965	-0.995	15.479	20.866	20.866	0.000	0.000	0.000	0.000
135	A	383	ILE	0	0.041	0.037	19.904	-0.146	-0.146	0.000	0.000	0.000	0.000
136	A	384	LEU	0	0.016	0.011	19.029	1.027	1.027	0.000	0.000	0.000	0.000
137	A	385	SER	0	0.047	0.035	16.059	-0.549	-0.549	0.000	0.000	0.000	0.000
138	A	386	GLN	0	0.036	0.009	16.584	1.166	1.166	0.000	0.000	0.000	0.000
139	A	387	LYS	1	0.956	0.979	9.362	-29.150	-29.150	0.000	0.000	0.000	0.000
140	A	388	SER	0	-0.050	-0.034	12.061	2.803	2.803	0.000	0.000	0.000	0.000
141	A	389	PRO	0	-0.056	-0.037	10.209	-0.572	-0.572	0.000	0.000	0.000	0.000
142	A	390	LYS	1	0.980	0.996	12.140	-26.751	-26.751	0.000	0.000	0.000	0.000
143	A	391	PHE	0	-0.051	-0.032	13.944	1.229	1.229	0.000	0.000	0.000	0.000
144	A	392	ALA	0	0.056	0.023	15.753	-1.126	-1.126	0.000	0.000	0.000	0.000
145	A	393	ILE	0	-0.013	-0.002	18.338	0.543	0.543	0.000	0.000	0.000	0.000
146	A	394	ARG	1	0.975	0.996	20.893	-13.272	-13.272	0.000	0.000	0.000	0.000
147	A	395	HIS	0	0.043	0.048	24.178	0.357	0.357	0.000	0.000	0.000	0.000
148	A	396	THR	0	0.019	-0.001	27.145	-0.161	-0.161	0.000	0.000	0.000	0.000
149	A	397	ALA	0	0.065	0.036	30.585	0.012	0.012	0.000	0.000	0.000	0.000
150	A	398	THR	0	-0.006	-0.018	33.772	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	399	GLY	0	0.018	0.007	30.846	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	400	ILE	0	-0.013	0.012	28.968	0.359	0.359	0.000	0.000	0.000	0.000
153	A	401	ILE	0	-0.020	0.004	21.537	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	402	SER	0	-0.018	-0.040	24.191	-0.202	-0.202	0.000	0.000	0.000	0.000
155	A	403	HIS	0	-0.055	-0.016	20.459	0.111	0.111	0.000	0.000	0.000	0.000
156	A	404	VAL	0	0.053	0.008	15.728	-0.367	-0.367	0.000	0.000	0.000	0.000
157	A	405	ASP	-1	-0.784	-0.852	13.941	20.135	20.135	0.000	0.000	0.000	0.000
158	A	406	SER	0	0.069	0.009	9.843	1.768	1.768	0.000	0.000	0.000	0.000
159	A	407	ALA	0	-0.090	-0.041	9.824	1.943	1.943	0.000	0.000	0.000	0.000
160	A	408	ALA	0	0.017	0.008	10.886	0.070	0.070	0.000	0.000	0.000	0.000
161	A	409	VAL	0	0.028	0.026	10.085	-0.466	-0.466	0.000	0.000	0.000	0.000
162	A	410	SER	0	-0.068	-0.028	7.732	-0.109	-0.109	0.000	0.000	0.000	0.000
163	A	411	ALA	0	-0.035	-0.010	10.338	-0.241	-0.241	0.000	0.000	0.000	0.000
164	A	412	LEU	0	0.010	-0.010	13.658	-1.375	-1.375	0.000	0.000	0.000	0.000
165	A	413	GLY	0	0.051	-0.007	13.515	-1.038	-1.038	0.000	0.000	0.000	0.000
166	A	414	TYR	0	-0.067	-0.035	14.571	-0.874	-0.874	0.000	0.000	0.000	0.000
167	A	415	LEU	0	-0.031	-0.025	12.787	1.773	1.773	0.000	0.000	0.000	0.000
168	A	416	PRO	0	0.007	-0.005	13.499	-1.103	-1.103	0.000	0.000	0.000	0.000
169	A	417	GLN	0	-0.011	-0.034	16.009	-0.547	-0.547	0.000	0.000	0.000	0.000
170	A	418	ASP	-1	-0.852	-0.905	17.823	16.393	16.393	0.000	0.000	0.000	0.000
171	A	419	LEU	0	-0.037	-0.015	18.371	-0.761	-0.761	0.000	0.000	0.000	0.000
172	A	420	ILE	0	-0.054	-0.014	20.040	-0.787	-0.787	0.000	0.000	0.000	0.000
173	A	421	GLY	0	0.035	0.016	22.758	-0.130	-0.130	0.000	0.000	0.000	0.000
174	A	422	ARG	1	0.900	0.970	24.318	-13.001	-13.001	0.000	0.000	0.000	0.000
175	A	423	SER	0	0.013	-0.007	26.988	0.180	0.180	0.000	0.000	0.000	0.000
176	A	424	ILE	0	0.021	-0.003	25.106	0.149	0.149	0.000	0.000	0.000	0.000
177	A	425	MET	0	-0.034	-0.022	27.469	0.001	0.001	0.000	0.000	0.000	0.000
178	A	426	ASP	-1	-0.912	-0.950	27.977	10.662	10.662	0.000	0.000	0.000	0.000
179	A	427	PHE	0	-0.062	-0.026	23.290	0.129	0.129	0.000	0.000	0.000	0.000
180	A	428	TYR	0	-0.006	-0.004	26.532	0.342	0.342	0.000	0.000	0.000	0.000
181	A	429	HIS	0	0.079	0.051	29.243	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	430	HIS	0	-0.020	-0.012	30.903	-0.143	-0.143	0.000	0.000	0.000	0.000
183	A	431	GLU	-1	-0.981	-0.989	33.978	8.701	8.701	0.000	0.000	0.000	0.000
184	A	432	ASP	-1	-0.853	-0.945	31.734	9.986	9.986	0.000	0.000	0.000	0.000
185	A	433	LEU	0	-0.047	-0.029	33.413	-0.084	-0.084	0.000	0.000	0.000	0.000
186	A	434	SER	0	-0.014	-0.009	35.166	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	435	VAL	0	0.060	0.045	33.498	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	436	MET	0	-0.003	0.001	30.493	0.262	0.262	0.000	0.000	0.000	0.000
189	A	437	LYS	1	0.944	1.007	33.792	-7.848	-7.848	0.000	0.000	0.000	0.000
190	A	438	GLU	-1	-0.887	-0.963	36.643	8.448	8.448	0.000	0.000	0.000	0.000
191	A	439	THR	0	-0.026	-0.033	31.389	0.096	0.096	0.000	0.000	0.000	0.000
192	A	440	TYR	0	0.039	-0.004	29.044	0.020	0.020	0.000	0.000	0.000	0.000
193	A	441	GLU	-1	-0.867	-0.946	34.512	7.810	7.810	0.000	0.000	0.000	0.000
194	A	442	THR	0	-0.045	-0.015	35.136	-0.271	-0.271	0.000	0.000	0.000	0.000
195	A	443	VAL	0	-0.032	0.003	31.155	-0.048	-0.048	0.000	0.000	0.000	0.000
196	A	444	MET	0	-0.006	0.018	34.040	-0.025	-0.025	0.000	0.000	0.000	0.000
197	A	445	LYS	1	0.926	0.988	37.081	-7.773	-7.773	0.000	0.000	0.000	0.000
198	A	446	LYS	1	0.962	0.957	34.743	-9.152	-9.152	0.000	0.000	0.000	0.000
199	A	447	GLY	0	0.050	0.042	35.857	0.023	0.023	0.000	0.000	0.000	0.000
200	A	448	GLN	0	-0.056	-0.051	36.726	-0.162	-0.162	0.000	0.000	0.000	0.000
201	A	449	THR	0	-0.037	-0.016	37.161	-0.245	-0.245	0.000	0.000	0.000	0.000
202	A	450	ALA	0	-0.021	-0.016	35.481	0.229	0.229	0.000	0.000	0.000	0.000
203	A	451	GLY	0	0.016	0.002	31.628	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	452	ALA	0	-0.037	-0.001	31.550	0.232	0.232	0.000	0.000	0.000	0.000
205	A	453	SER	0	0.007	0.017	28.870	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	454	PHE	0	-0.034	-0.032	29.854	-0.367	-0.367	0.000	0.000	0.000	0.000
207	A	455	CYS	0	0.044	0.034	27.185	0.275	0.275	0.000	0.000	0.000	0.000
208	A	456	SER	0	-0.059	-0.032	28.336	-0.482	-0.482	0.000	0.000	0.000	0.000
209	A	457	LYS	1	0.947	0.977	28.826	-9.791	-9.791	0.000	0.000	0.000	0.000
210	A	458	PRO	0	0.019	0.011	26.368	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	459	TYR	0	-0.022	-0.013	24.591	-0.456	-0.456	0.000	0.000	0.000	0.000
212	A	460	ARG	1	0.955	0.952	25.843	-9.675	-9.675	0.000	0.000	0.000	0.000
213	A	461	PHE	0	-0.031	-0.003	21.590	-0.266	-0.266	0.000	0.000	0.000	0.000
214	A	462	LEU	0	0.006	0.011	23.397	0.277	0.277	0.000	0.000	0.000	0.000
215	A	463	ILE	0	-0.031	0.001	18.668	0.390	0.390	0.000	0.000	0.000	0.000
216	A	464	GLN	0	0.010	-0.012	17.116	-1.403	-1.403	0.000	0.000	0.000	0.000
217	A	465	ASN	0	-0.008	-0.048	18.673	-0.258	-0.258	0.000	0.000	0.000	0.000
218	A	466	GLY	0	-0.069	-0.041	20.559	-0.428	-0.428	0.000	0.000	0.000	0.000
219	A	467	CYM	-1	-0.799	-0.823	22.050	13.904	13.904	0.000	0.000	0.000	0.000
220	A	468	TYR	0	-0.022	-0.023	23.849	-0.102	-0.102	0.000	0.000	0.000	0.000
221	A	469	VAL	0	-0.012	0.002	19.666	0.189	0.189	0.000	0.000	0.000	0.000
222	A	470	LEU	0	-0.020	0.017	22.785	-0.626	-0.626	0.000	0.000	0.000	0.000
223	A	471	LEU	0	-0.005	-0.006	19.653	0.814	0.814	0.000	0.000	0.000	0.000
224	A	472	GLU	-1	-0.908	-0.957	21.968	13.587	13.587	0.000	0.000	0.000	0.000
225	A	473	THR	0	-0.027	-0.025	22.420	0.395	0.395	0.000	0.000	0.000	0.000
226	A	474	GLU	-1	-0.917	-0.959	24.200	12.175	12.175	0.000	0.000	0.000	0.000
227	A	475	TRP	0	-0.061	-0.032	25.589	0.281	0.281	0.000	0.000	0.000	0.000
228	A	476	THR	0	0.011	0.003	26.472	-0.198	-0.198	0.000	0.000	0.000	0.000
229	A	477	SER	0	-0.028	-0.005	28.673	0.069	0.069	0.000	0.000	0.000	0.000
230	A	478	PHE	0	0.019	0.016	30.574	-0.116	-0.116	0.000	0.000	0.000	0.000
231	A	479	VAL	0	-0.013	-0.015	32.400	-0.090	-0.090	0.000	0.000	0.000	0.000
232	A	480	ASN	0	0.067	0.048	36.048	-0.223	-0.223	0.000	0.000	0.000	0.000
233	A	481	PRO	0	-0.031	-0.007	37.594	-0.195	-0.195	0.000	0.000	0.000	0.000
234	A	482	TRP	0	0.008	-0.001	38.777	-0.146	-0.146	0.000	0.000	0.000	0.000
235	A	483	SER	0	-0.006	0.001	39.904	-0.159	-0.159	0.000	0.000	0.000	0.000
236	A	484	ARG	1	0.937	0.954	41.270	-7.308	-7.308	0.000	0.000	0.000	0.000
237	A	485	LYS	1	0.948	0.983	38.902	-7.725	-7.725	0.000	0.000	0.000	0.000
238	A	486	LEU	0	-0.027	-0.004	32.822	0.135	0.135	0.000	0.000	0.000	0.000
239	A	487	GLU	-1	-0.904	-0.949	32.499	9.039	9.039	0.000	0.000	0.000	0.000
240	A	488	PHE	0	-0.041	-0.046	27.111	0.195	0.195	0.000	0.000	0.000	0.000
241	A	489	VAL	0	0.039	0.014	27.989	-0.158	-0.158	0.000	0.000	0.000	0.000
242	A	490	VAL	0	-0.060	-0.047	22.878	0.297	0.297	0.000	0.000	0.000	0.000
243	A	491	GLY	0	-0.005	-0.005	23.723	-0.386	-0.386	0.000	0.000	0.000	0.000
244	A	492	HIS	0	0.005	0.015	20.632	1.270	1.270	0.000	0.000	0.000	0.000
245	A	493	HIS	0	0.074	0.027	18.653	-0.742	-0.742	0.000	0.000	0.000	0.000
246	A	494	ARG	1	0.937	0.958	16.829	-16.423	-16.423	0.000	0.000	0.000	0.000
247	A	495	VAL	0	-0.017	0.001	15.999	-0.877	-0.877	0.000	0.000	0.000	0.000
248	A	496	PHE	0	-0.061	-0.032	18.904	0.270	0.270	0.000	0.000	0.000	0.000
249	A	497	GLN	0	0.027	-0.010	21.561	0.040	0.040	0.000	0.000	0.000	0.000
250	A	498	GLY	0	-0.005	-0.011	19.135	0.134	0.134	0.000	0.000	0.000	0.000
251	A	499	PRO	0	-0.013	-0.010	17.808	-0.702	-0.702	0.000	0.000	0.000	0.000
252	A	500	LYS	1	1.001	1.011	20.912	-12.553	-12.553	0.000	0.000	0.000	0.000
253	A	501	GLN	0	0.008	-0.027	20.018	0.010	0.010	0.000	0.000	0.000	0.000
254	A	502	CYS	0	-0.055	-0.013	15.838	0.313	0.313	0.000	0.000	0.000	0.000
255	A	503	ASN	0	-0.043	-0.011	12.871	1.205	1.205	0.000	0.000	0.000	0.000
256	A	504	VAL	0	0.080	0.057	12.554	-0.661	-0.661	0.000	0.000	0.000	0.000
257	A	505	PHE	0	-0.044	-0.048	9.466	-0.531	-0.531	0.000	0.000	0.000	0.000
258	A	506	GLU	-1	-0.923	-0.934	14.841	14.987	14.987	0.000	0.000	0.000	0.000
259	A	507	ALA	0	-0.042	-0.033	17.610	-0.226	-0.226	0.000	0.000	0.000	0.000
260	A	508	ALA	0	0.024	0.018	20.799	-0.218	-0.218	0.000	0.000	0.000	0.000
261	A	509	PRO	0	-0.043	-0.002	23.313	-0.488	-0.488	0.000	0.000	0.000	0.000
262	A	510	THR	0	-0.040	-0.023	26.642	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	511	CYS	0	0.022	-0.014	29.761	-0.355	-0.355	0.000	0.000	0.000	0.000
264	A	512	LYS	1	0.961	0.986	29.147	-10.437	-10.437	0.000	0.000	0.000	0.000
265	A	513	LEU	0	0.038	0.030	33.951	-0.230	-0.230	0.000	0.000	0.000	0.000
266	A	514	LYS	1	0.918	0.958	37.210	-7.769	-7.769	0.000	0.000	0.000	0.000
267	A	515	ILE	0	0.059	0.035	39.933	-0.052	-0.052	0.000	0.000	0.000	0.000
268	A	516	SER	0	-0.031	-0.029	43.566	0.041	0.041	0.000	0.000	0.000	0.000
269	A	517	GLU	-1	-0.829	-0.924	44.718	6.888	6.888	0.000	0.000	0.000	0.000
270	A	518	GLU	-1	-0.924	-0.961	45.240	6.821	6.821	0.000	0.000	0.000	0.000
271	A	519	ALA	0	-0.018	-0.015	39.958	0.171	0.171	0.000	0.000	0.000	0.000
272	A	520	GLN	0	-0.076	-0.025	38.813	0.194	0.194	0.000	0.000	0.000	0.000
273	A	521	SER	0	0.030	-0.035	41.625	-0.123	-0.123	0.000	0.000	0.000	0.000
274	A	522	ARG	1	0.999	1.018	42.134	-7.245	-7.245	0.000	0.000	0.000	0.000
275	A	523	ASN	0	0.023	-0.044	37.292	-0.136	-0.136	0.000	0.000	0.000	0.000
276	A	524	THR	0	-0.066	-0.021	38.845	0.172	0.172	0.000	0.000	0.000	0.000
277	A	525	ARG	1	0.993	1.012	39.840	-6.995	-6.995	0.000	0.000	0.000	0.000
278	A	526	ILE	0	0.017	0.060	37.962	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	527	LYS	1	0.977	0.963	34.548	-9.049	-9.049	0.000	0.000	0.000	0.000
280	A	528	GLU	-1	-0.888	-0.932	37.709	8.143	8.143	0.000	0.000	0.000	0.000
281	A	529	ASP	-1	-0.940	-0.981	40.073	7.319	7.319	0.000	0.000	0.000	0.000
282	A	530	ILE	0	-0.084	-0.039	34.911	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	531	VAL	0	0.028	0.034	36.684	0.074	0.074	0.000	0.000	0.000	0.000
284	A	532	LYS	1	1.011	1.012	37.606	-7.167	-7.167	0.000	0.000	0.000	0.000
285	A	533	ARG	1	0.820	0.915	39.628	-7.764	-7.764	0.000	0.000	0.000	0.000
286	A	534	LEU	0	-0.024	-0.030	33.478	0.061	0.061	0.000	0.000	0.000	0.000
287	A	535	ALA	0	-0.060	-0.026	37.799	0.046	0.046	0.000	0.000	0.000	0.000
288	A	536	GLU	-1	-0.982	-1.001	40.171	6.992	6.992	0.000	0.000	0.000	0.000
289	A	537	THR	0	-0.050	-0.038	41.735	0.116	0.116	0.000	0.000	0.000	0.000
290	A	538	VAL	0	0.008	0.053	39.923	-0.166	-0.166	0.000	0.000	0.000	0.000
291	A	539	SER	0	0.024	-0.006	42.248	-0.126	-0.126	0.000	0.000	0.000	0.000
292	A	540	ARG	1	0.894	0.940	37.103	-8.256	-8.256	0.000	0.000	0.000	0.000
293	A	541	PRO	0	0.018	0.018	44.558	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	542	SER	0	0.047	0.010	46.684	0.106	0.106	0.000	0.000	0.000	0.000
295	A	543	ASP	-1	-0.851	-0.912	48.832	6.216	6.216	0.000	0.000	0.000	0.000
296	A	544	THR	0	-0.098	-0.054	49.478	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	545	VAL	0	0.043	0.021	51.282	-0.042	-0.042	0.000	0.000	0.000	0.000
298	A	546	LYS	1	1.023	1.012	53.706	-5.768	-5.768	0.000	0.000	0.000	0.000
299	A	547	GLN	0	-0.030	-0.011	53.487	-0.141	-0.141	0.000	0.000	0.000	0.000
300	A	548	GLU	-1	-0.827	-0.911	54.662	5.763	5.763	0.000	0.000	0.000	0.000
301	A	549	VAL	0	0.021	-0.003	56.726	-0.104	-0.104	0.000	0.000	0.000	0.000
302	A	550	SER	0	0.022	-0.015	59.331	-0.135	-0.135	0.000	0.000	0.000	0.000
303	A	551	ARG	1	0.858	0.915	56.646	-5.792	-5.792	0.000	0.000	0.000	0.000
304	A	552	ARG	1	0.932	0.971	59.733	-5.486	-5.486	0.000	0.000	0.000	0.000
305	A	553	CYS	0	0.029	0.033	62.472	-0.049	-0.049	0.000	0.000	0.000	0.000
306	A	554	GLN	0	-0.003	0.014	62.803	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	555	ALA	0	0.008	0.000	63.624	-0.060	-0.060	0.000	0.000	0.000	0.000
308	A	556	LEU	0	-0.031	-0.015	65.633	-0.031	-0.031	0.000	0.000	0.000	0.000
309	A	557	ALA	0	0.066	0.031	67.655	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	558	SER	0	-0.033	-0.018	68.201	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	559	PHE	0	-0.032	0.007	69.267	-0.020	-0.020	0.000	0.000	0.000	0.000
312	A	560	MET	0	0.013	-0.009	71.179	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	561	GLU	-1	-0.924	-0.960	73.408	4.255	4.255	0.000	0.000	0.000	0.000
314	A	562	THR	0	-0.017	-0.009	72.875	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	563	LEU	0	-0.016	0.002	73.762	-0.043	-0.043	0.000	0.000	0.000	0.000
316	A	564	MET	0	0.002	0.002	76.646	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	565	ASP	-1	-0.972	-0.979	78.322	4.049	4.049	0.000	0.000	0.000	0.000
318	A	566	GLU	-1	-0.971	-1.011	77.110	4.188	4.188	0.000	0.000	0.000	0.000
319	A	567	VAL	0	-0.035	-0.013	79.980	-0.036	-0.036	0.000	0.000	0.000	0.000
320	A	568	SER	0	-0.079	-0.048	82.513	-0.050	-0.050	0.000	0.000	0.000	0.000
321	A	569	ARG	1	0.880	0.945	83.256	-3.903	-3.903	0.000	0.000	0.000	0.000
322	A	570	ALA	0	-0.032	0.008	83.599	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	571	ASP	-1	-0.973	-0.983	85.557	3.729	3.729	0.000	0.000	0.000	0.000

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