FMO DATABASE

FMODB ID: 37NRL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4262562.615176
FMO2-HF: Nuclear repulsion	4132534.748645
FMO2-HF: Total energy	-130027.866531
FMO2-MP2: Total energy	-130398.859429

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.
-244.422	-240.93	16.508	-10.571	-9.428	0.1

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 : -0.949 / q_NPA : -0.985

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	-0.006	3.821	-2.169	-0.518	-0.021	-0.700	-0.930	-0.001
4	A	240	PHE	0	0.020	0.024	5.554	-2.833	-2.833	0.000	0.000	0.000	0.000
5	A	241	CYS	0	-0.015	0.002	9.317	1.491	1.491	0.000	0.000	0.000	0.000
6	A	242	CYS	0	-0.002	-0.003	11.833	-0.931	-0.931	0.000	0.000	0.000	0.000
7	A	243	VAL	0	0.007	0.016	15.484	0.440	0.440	0.000	0.000	0.000	0.000
8	A	244	ILE	0	0.012	-0.013	17.593	-0.378	-0.378	0.000	0.000	0.000	0.000
9	A	245	SER	0	0.037	0.019	20.837	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	246	MET	0	-0.043	-0.039	23.106	0.420	0.420	0.000	0.000	0.000	0.000
11	A	247	HIS	0	0.005	0.014	25.430	-0.197	-0.197	0.000	0.000	0.000	0.000
12	A	248	ASP	-1	-0.828	-0.902	27.432	10.656	10.656	0.000	0.000	0.000	0.000
13	A	249	GLY	0	-0.014	0.004	24.426	0.047	0.047	0.000	0.000	0.000	0.000
14	A	250	ILE	0	-0.070	-0.038	23.300	0.616	0.616	0.000	0.000	0.000	0.000
15	A	251	VAL	0	-0.046	-0.033	19.013	0.189	0.189	0.000	0.000	0.000	0.000
16	A	252	LEU	0	0.002	-0.007	20.761	-0.487	-0.487	0.000	0.000	0.000	0.000
17	A	253	TYR	0	0.020	0.017	19.224	-0.172	-0.172	0.000	0.000	0.000	0.000
18	A	254	THR	0	0.020	0.004	15.161	0.630	0.630	0.000	0.000	0.000	0.000
19	A	255	THR	0	0.014	0.031	11.401	-0.654	-0.654	0.000	0.000	0.000	0.000
20	A	256	PRO	0	0.031	-0.016	13.894	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	257	SER	0	0.049	0.006	9.207	-1.174	-1.174	0.000	0.000	0.000	0.000
22	A	258	ILE	0	-0.016	0.012	11.359	0.846	0.846	0.000	0.000	0.000	0.000
23	A	259	THR	0	-0.048	-0.056	12.904	0.279	0.279	0.000	0.000	0.000	0.000
24	A	260	ASP	-1	-0.915	-0.942	10.392	19.128	19.128	0.000	0.000	0.000	0.000
25	A	261	VAL	0	-0.002	0.026	7.236	1.038	1.038	0.000	0.000	0.000	0.000
26	A	262	LEU	0	-0.027	-0.022	9.618	0.211	0.211	0.000	0.000	0.000	0.000
27	A	263	GLY	0	-0.014	-0.019	12.377	-1.313	-1.313	0.000	0.000	0.000	0.000
28	A	264	TYR	0	-0.038	-0.038	15.170	-1.843	-1.843	0.000	0.000	0.000	0.000
29	A	265	PRO	0	0.006	0.021	17.243	0.244	0.244	0.000	0.000	0.000	0.000
30	A	266	ARG	1	0.894	0.939	17.536	-14.576	-14.576	0.000	0.000	0.000	0.000
31	A	267	ASP	-1	-0.804	-0.905	19.051	13.402	13.402	0.000	0.000	0.000	0.000
32	A	268	MET	0	-0.122	-0.048	20.296	-0.280	-0.280	0.000	0.000	0.000	0.000
33	A	269	TRP	0	0.027	-0.015	14.370	-0.126	-0.126	0.000	0.000	0.000	0.000
34	A	270	LEU	0	-0.028	0.015	20.470	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	271	GLY	0	0.066	0.042	22.930	-0.399	-0.399	0.000	0.000	0.000	0.000
36	A	272	ARG	1	0.813	0.886	22.660	-12.680	-12.680	0.000	0.000	0.000	0.000
37	A	273	SER	0	0.051	0.026	23.252	0.416	0.416	0.000	0.000	0.000	0.000
38	A	274	PHE	0	0.055	0.020	14.685	0.365	0.365	0.000	0.000	0.000	0.000
39	A	275	ILE	0	0.069	0.018	19.286	0.610	0.610	0.000	0.000	0.000	0.000
40	A	276	ASP	-1	-0.861	-0.893	20.908	12.453	12.453	0.000	0.000	0.000	0.000
41	A	277	PHE	0	-0.054	-0.043	17.049	-0.112	-0.112	0.000	0.000	0.000	0.000
42	A	278	VAL	0	-0.032	-0.015	16.645	1.072	1.072	0.000	0.000	0.000	0.000
43	A	279	HIS	0	0.028	0.019	17.693	-1.267	-1.267	0.000	0.000	0.000	0.000
44	A	280	LEU	0	-0.013	-0.003	19.526	0.085	0.085	0.000	0.000	0.000	0.000
45	A	281	LYS	1	0.824	0.896	17.543	-17.589	-17.589	0.000	0.000	0.000	0.000
46	A	282	ASP	-1	-0.746	-0.885	17.034	18.330	18.330	0.000	0.000	0.000	0.000
47	A	283	ARG	1	0.860	0.929	19.428	-13.161	-13.161	0.000	0.000	0.000	0.000
48	A	284	ALA	0	0.042	0.033	21.564	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	285	THR	0	0.025	0.003	17.037	-0.477	-0.477	0.000	0.000	0.000	0.000
50	A	286	PHE	0	0.021	0.001	16.407	0.281	0.281	0.000	0.000	0.000	0.000
51	A	287	ALA	0	0.024	0.006	19.001	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	288	SER	0	0.024	0.007	21.169	-0.322	-0.322	0.000	0.000	0.000	0.000
53	A	289	GLN	0	-0.028	-0.008	16.654	0.505	0.505	0.000	0.000	0.000	0.000
54	A	290	ILE	0	-0.072	-0.023	18.943	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	291	THR	0	-0.005	-0.007	21.273	-0.765	-0.765	0.000	0.000	0.000	0.000
56	A	292	THR	0	-0.063	-0.034	21.708	-0.439	-0.439	0.000	0.000	0.000	0.000
57	A	293	GLY	0	-0.002	-0.013	21.261	0.470	0.470	0.000	0.000	0.000	0.000
58	A	294	ILE	0	-0.028	0.014	22.300	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	307	ALA	0	0.048	0.025	15.769	-0.080	-0.080	0.000	0.000	0.000	0.000
60	A	308	LYS	1	0.919	0.951	14.467	-17.146	-17.146	0.000	0.000	0.000	0.000
61	A	309	SER	0	0.020	0.017	13.494	1.403	1.403	0.000	0.000	0.000	0.000
62	A	310	THR	0	-0.014	-0.005	8.685	1.480	1.480	0.000	0.000	0.000	0.000
63	A	311	PHE	0	-0.007	0.001	11.521	-0.499	-0.499	0.000	0.000	0.000	0.000
64	A	312	CYS	0	-0.019	-0.008	9.390	2.338	2.338	0.000	0.000	0.000	0.000
65	A	313	VAL	0	0.032	0.026	11.762	-2.377	-2.377	0.000	0.000	0.000	0.000
66	A	314	MET	0	-0.030	0.011	12.441	2.166	2.166	0.000	0.000	0.000	0.000
67	A	315	LEU	0	0.031	0.017	11.068	-1.428	-1.428	0.000	0.000	0.000	0.000
68	A	316	ARG	1	0.911	0.975	14.415	-13.792	-13.792	0.000	0.000	0.000	0.000
69	A	317	ARG	1	0.839	0.889	10.771	-22.043	-22.043	0.000	0.000	0.000	0.000
70	A	318	TYR	0	0.003	0.030	15.697	-1.238	-1.238	0.000	0.000	0.000	0.000
71	A	319	ARG	1	0.927	0.933	18.302	-13.831	-13.831	0.000	0.000	0.000	0.000
72	A	320	GLY	0	-0.037	-0.006	21.298	-0.592	-0.592	0.000	0.000	0.000	0.000
73	A	321	LEU	0	0.047	0.016	23.553	0.201	0.201	0.000	0.000	0.000	0.000
74	A	322	LYS	1	0.968	0.981	25.970	-9.676	-9.676	0.000	0.000	0.000	0.000
75	A	323	SER	0	0.069	0.033	29.171	-0.228	-0.228	0.000	0.000	0.000	0.000
76	A	324	GLY	0	-0.085	-0.044	27.176	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	325	GLY	0	0.004	-0.010	26.222	0.486	0.486	0.000	0.000	0.000	0.000
78	A	326	PHE	0	-0.027	0.005	27.987	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	327	GLY	0	0.058	0.026	29.608	0.167	0.167	0.000	0.000	0.000	0.000
80	A	328	VAL	0	-0.012	-0.008	24.686	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	329	ILE	0	0.017	0.003	26.732	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	330	GLY	0	-0.006	-0.012	26.272	0.365	0.365	0.000	0.000	0.000	0.000
83	A	331	ARG	1	0.941	0.979	22.967	-10.505	-10.505	0.000	0.000	0.000	0.000
84	A	332	PRO	0	0.041	0.031	22.211	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	333	VAL	0	-0.045	-0.016	20.898	0.604	0.604	0.000	0.000	0.000	0.000
86	A	334	SER	0	0.053	0.031	16.710	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	335	TYR	0	0.003	-0.020	15.479	-0.208	-0.208	0.000	0.000	0.000	0.000
88	A	336	GLU	-1	-0.811	-0.872	10.154	23.884	23.884	0.000	0.000	0.000	0.000
89	A	337	PRO	0	0.032	0.019	8.956	-0.694	-0.694	0.000	0.000	0.000	0.000
90	A	338	PHE	0	0.026	-0.004	7.646	3.655	3.655	0.000	0.000	0.000	0.000
91	A	339	ARG	1	0.918	0.954	4.553	-51.256	-51.129	-0.001	-0.009	-0.117	0.000
92	A	340	LEU	0	0.006	-0.004	7.682	0.492	0.492	0.000	0.000	0.000	0.000
93	A	341	GLY	0	0.038	0.007	10.282	-0.174	-0.174	0.000	0.000	0.000	0.000
94	A	342	LEU	0	0.001	0.014	11.643	-0.620	-0.620	0.000	0.000	0.000	0.000
95	A	343	THR	0	-0.029	-0.036	14.698	0.314	0.314	0.000	0.000	0.000	0.000
96	A	344	PHE	0	0.036	0.042	16.788	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	345	ARG	1	0.888	0.928	17.264	-14.888	-14.888	0.000	0.000	0.000	0.000
98	A	346	GLU	-1	-0.831	-0.888	22.062	10.290	10.290	0.000	0.000	0.000	0.000
99	A	347	ALA	0	-0.040	-0.009	25.187	0.249	0.249	0.000	0.000	0.000	0.000
100	A	348	PRO	0	-0.028	-0.005	25.469	-0.242	-0.242	0.000	0.000	0.000	0.000
101	A	349	GLU	-1	-0.876	-0.934	28.462	9.267	9.267	0.000	0.000	0.000	0.000
102	A	350	GLU	-1	-0.942	-0.972	30.470	9.794	9.794	0.000	0.000	0.000	0.000
103	A	351	ALA	0	-0.083	-0.058	33.362	-0.239	-0.239	0.000	0.000	0.000	0.000
104	A	352	ARG	1	0.895	0.965	37.143	-7.398	-7.398	0.000	0.000	0.000	0.000
105	A	353	PRO	0	0.049	0.006	38.870	0.030	0.030	0.000	0.000	0.000	0.000
106	A	354	ASP	-1	-0.809	-0.868	40.104	6.748	6.748	0.000	0.000	0.000	0.000
107	A	355	ASN	0	-0.072	-0.035	39.800	0.000	0.000	0.000	0.000	0.000	0.000
108	A	356	TYR	0	-0.060	-0.058	41.311	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	357	MET	0	0.013	0.019	35.325	0.003	0.003	0.000	0.000	0.000	0.000
110	A	358	VAL	0	-0.019	-0.017	39.934	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	359	SER	0	-0.062	-0.049	37.989	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	360	ASN	0	0.003	0.008	37.418	0.334	0.334	0.000	0.000	0.000	0.000
113	A	361	GLY	0	0.018	0.013	35.376	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	362	THR	0	-0.087	-0.057	30.092	0.129	0.129	0.000	0.000	0.000	0.000
115	A	363	ASN	0	0.058	0.030	29.024	0.191	0.191	0.000	0.000	0.000	0.000
116	A	364	MET	0	-0.009	-0.006	23.915	0.198	0.198	0.000	0.000	0.000	0.000
117	A	365	LEU	0	0.046	0.007	21.652	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	366	LEU	0	-0.057	-0.022	17.444	0.490	0.490	0.000	0.000	0.000	0.000
119	A	367	VAL	0	-0.013	-0.002	14.126	0.092	0.092	0.000	0.000	0.000	0.000
120	A	368	ILE	0	-0.030	-0.007	12.325	0.797	0.797	0.000	0.000	0.000	0.000
121	A	369	CYS	0	-0.033	-0.037	8.014	0.716	0.716	0.000	0.000	0.000	0.000
122	A	370	ALA	0	-0.005	-0.004	8.564	1.604	1.604	0.000	0.000	0.000	0.000
123	A	371	THR	0	0.042	-0.001	2.353	-6.680	-4.669	0.712	-1.208	-1.515	0.002
124	A	372	PRO	0	0.011	0.025	3.089	0.763	1.403	0.042	-0.113	-0.569	0.000
125	A	373	ILE	0	-0.023	-0.005	3.275	12.471	13.394	0.070	-0.357	-0.636	-0.002
126	A	374	LYS	1	0.893	0.942	1.692	-132.367	-134.227	15.706	-8.184	-5.661	0.101
127	A	375	SER	0	0.030	0.008	6.492	1.115	1.115	0.000	0.000	0.000	0.000
128	A	376	SER	0	-0.069	-0.068	8.366	4.915	4.915	0.000	0.000	0.000	0.000
129	A	377	TYR	0	-0.056	-0.025	9.928	-0.659	-0.659	0.000	0.000	0.000	0.000
130	A	378	LYS	1	0.880	0.957	8.160	-32.538	-32.538	0.000	0.000	0.000	0.000
131	A	379	VAL	0	0.023	0.009	14.337	-0.938	-0.938	0.000	0.000	0.000	0.000
132	A	380	PRO	0	0.037	-0.012	17.942	0.351	0.351	0.000	0.000	0.000	0.000
133	A	381	ASP	-1	-0.851	-0.889	19.293	13.963	13.963	0.000	0.000	0.000	0.000
134	A	382	GLU	-1	-0.913	-0.957	14.274	21.730	21.730	0.000	0.000	0.000	0.000
135	A	383	ILE	0	0.054	0.039	18.907	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	384	LEU	0	-0.013	0.003	18.280	1.095	1.095	0.000	0.000	0.000	0.000
137	A	385	SER	0	0.051	0.037	15.646	-0.642	-0.642	0.000	0.000	0.000	0.000
138	A	386	GLN	0	0.051	0.025	16.106	1.280	1.280	0.000	0.000	0.000	0.000
139	A	387	LYS	1	0.957	0.976	8.986	-30.501	-30.501	0.000	0.000	0.000	0.000
140	A	388	SER	0	-0.044	-0.025	11.671	3.243	3.243	0.000	0.000	0.000	0.000
141	A	389	PRO	0	0.009	-0.002	9.794	-0.742	-0.742	0.000	0.000	0.000	0.000
142	A	390	LYS	1	0.912	0.953	12.478	-25.601	-25.601	0.000	0.000	0.000	0.000
143	A	391	PHE	0	-0.046	-0.023	14.160	1.141	1.141	0.000	0.000	0.000	0.000
144	A	392	ALA	0	0.049	0.031	16.029	-1.136	-1.136	0.000	0.000	0.000	0.000
145	A	393	ILE	0	-0.015	-0.004	18.494	0.564	0.564	0.000	0.000	0.000	0.000
146	A	394	ARG	1	0.961	0.994	21.030	-13.464	-13.464	0.000	0.000	0.000	0.000
147	A	395	HIS	0	0.044	0.046	24.289	0.324	0.324	0.000	0.000	0.000	0.000
148	A	396	THR	0	0.017	-0.003	27.206	-0.176	-0.176	0.000	0.000	0.000	0.000
149	A	397	ALA	0	0.067	0.042	30.638	0.025	0.025	0.000	0.000	0.000	0.000
150	A	398	THR	0	-0.009	-0.022	33.925	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	399	GLY	0	0.018	0.012	30.884	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	400	ILE	0	-0.008	0.015	28.912	0.373	0.373	0.000	0.000	0.000	0.000
153	A	401	ILE	0	-0.026	-0.003	21.562	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	402	SER	0	-0.024	-0.034	24.225	-0.178	-0.178	0.000	0.000	0.000	0.000
155	A	403	HIS	0	-0.027	-0.016	20.524	0.085	0.085	0.000	0.000	0.000	0.000
156	A	404	VAL	0	0.032	0.002	15.749	-0.360	-0.360	0.000	0.000	0.000	0.000
157	A	405	ASP	-1	-0.789	-0.865	14.011	20.574	20.574	0.000	0.000	0.000	0.000
158	A	406	SER	0	0.067	0.021	10.090	2.051	2.051	0.000	0.000	0.000	0.000
159	A	407	ALA	0	-0.060	-0.032	10.022	2.115	2.115	0.000	0.000	0.000	0.000
160	A	408	ALA	0	0.019	0.009	11.080	0.215	0.215	0.000	0.000	0.000	0.000
161	A	409	VAL	0	0.017	0.011	9.950	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	410	SER	0	-0.071	-0.030	7.454	-0.019	-0.019	0.000	0.000	0.000	0.000
163	A	411	ALA	0	-0.032	-0.005	10.179	-0.190	-0.190	0.000	0.000	0.000	0.000
164	A	412	LEU	0	0.017	0.006	13.369	-1.592	-1.592	0.000	0.000	0.000	0.000
165	A	413	GLY	0	0.069	0.011	13.506	-1.104	-1.104	0.000	0.000	0.000	0.000
166	A	414	TYR	0	-0.054	-0.018	14.527	-0.942	-0.942	0.000	0.000	0.000	0.000
167	A	415	LEU	0	-0.022	-0.013	12.367	1.784	1.784	0.000	0.000	0.000	0.000
168	A	416	PRO	0	0.030	0.005	13.319	-1.118	-1.118	0.000	0.000	0.000	0.000
169	A	417	GLN	0	-0.049	-0.070	15.527	-0.577	-0.577	0.000	0.000	0.000	0.000
170	A	418	ASP	-1	-0.823	-0.875	17.676	16.610	16.610	0.000	0.000	0.000	0.000
171	A	419	LEU	0	-0.028	-0.003	18.237	-0.748	-0.748	0.000	0.000	0.000	0.000
172	A	420	ILE	0	-0.045	-0.017	20.262	-0.789	-0.789	0.000	0.000	0.000	0.000
173	A	421	GLY	0	0.026	0.015	22.650	-0.141	-0.141	0.000	0.000	0.000	0.000
174	A	422	ARG	1	0.836	0.921	24.643	-12.999	-12.999	0.000	0.000	0.000	0.000
175	A	423	SER	0	-0.004	-0.019	26.925	0.167	0.167	0.000	0.000	0.000	0.000
176	A	424	ILE	0	0.010	-0.009	24.814	0.171	0.171	0.000	0.000	0.000	0.000
177	A	425	MET	0	0.001	-0.002	27.491	0.107	0.107	0.000	0.000	0.000	0.000
178	A	426	ASP	-1	-0.851	-0.901	27.717	11.064	11.064	0.000	0.000	0.000	0.000
179	A	427	PHE	0	-0.042	-0.019	23.629	0.127	0.127	0.000	0.000	0.000	0.000
180	A	428	TYR	0	0.004	-0.012	26.515	0.349	0.349	0.000	0.000	0.000	0.000
181	A	429	HIS	0	0.089	0.039	29.232	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	430	HIS	0	-0.016	-0.008	30.666	-0.115	-0.115	0.000	0.000	0.000	0.000
183	A	431	GLU	-1	-0.892	-0.933	33.676	9.093	9.093	0.000	0.000	0.000	0.000
184	A	432	ASP	-1	-0.789	-0.881	30.863	10.240	10.240	0.000	0.000	0.000	0.000
185	A	433	LEU	0	-0.036	-0.031	33.127	-0.087	-0.087	0.000	0.000	0.000	0.000
186	A	434	SER	0	-0.010	-0.002	35.141	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	435	VAL	0	0.067	0.043	33.404	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	436	MET	0	0.016	0.027	29.881	0.226	0.226	0.000	0.000	0.000	0.000
189	A	437	LYS	1	0.903	0.955	33.829	-7.902	-7.902	0.000	0.000	0.000	0.000
190	A	438	GLU	-1	-0.875	-0.952	36.493	8.765	8.765	0.000	0.000	0.000	0.000
191	A	439	THR	0	-0.007	-0.025	31.345	0.009	0.009	0.000	0.000	0.000	0.000
192	A	440	TYR	0	0.035	0.013	29.434	0.014	0.014	0.000	0.000	0.000	0.000
193	A	441	GLU	-1	-0.807	-0.879	34.716	7.802	7.802	0.000	0.000	0.000	0.000
194	A	442	THR	0	-0.047	-0.019	35.518	-0.273	-0.273	0.000	0.000	0.000	0.000
195	A	443	VAL	0	-0.024	-0.004	31.102	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	444	MET	0	-0.001	0.017	34.300	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	445	LYS	1	0.918	0.976	37.316	-7.829	-7.829	0.000	0.000	0.000	0.000
198	A	446	LYS	1	0.908	0.923	34.522	-9.570	-9.570	0.000	0.000	0.000	0.000
199	A	447	GLY	0	0.046	0.041	36.130	0.018	0.018	0.000	0.000	0.000	0.000
200	A	448	GLN	0	-0.042	-0.028	36.995	-0.129	-0.129	0.000	0.000	0.000	0.000
201	A	449	THR	0	-0.059	-0.031	37.403	-0.226	-0.226	0.000	0.000	0.000	0.000
202	A	450	ALA	0	-0.002	-0.001	35.802	0.232	0.232	0.000	0.000	0.000	0.000
203	A	451	GLY	0	0.022	0.002	31.948	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	452	ALA	0	-0.036	-0.002	31.902	0.241	0.241	0.000	0.000	0.000	0.000
205	A	453	SER	0	-0.013	-0.008	29.172	-0.058	-0.058	0.000	0.000	0.000	0.000
206	A	454	PHE	0	-0.009	-0.014	30.190	-0.441	-0.441	0.000	0.000	0.000	0.000
207	A	455	CYS	0	0.053	0.034	27.049	0.246	0.246	0.000	0.000	0.000	0.000
208	A	456	SER	0	-0.064	-0.025	28.246	-0.430	-0.430	0.000	0.000	0.000	0.000
209	A	457	LYS	1	0.869	0.935	28.598	-9.399	-9.399	0.000	0.000	0.000	0.000
210	A	458	PRO	0	0.013	0.007	25.599	-0.079	-0.079	0.000	0.000	0.000	0.000
211	A	459	TYR	0	-0.006	-0.010	24.818	-0.432	-0.432	0.000	0.000	0.000	0.000
212	A	460	ARG	1	0.791	0.845	25.500	-9.799	-9.799	0.000	0.000	0.000	0.000
213	A	461	PHE	0	-0.030	-0.010	21.179	-0.300	-0.300	0.000	0.000	0.000	0.000
214	A	462	LEU	0	-0.018	0.003	23.087	0.303	0.303	0.000	0.000	0.000	0.000
215	A	463	ILE	0	-0.019	-0.002	18.402	0.379	0.379	0.000	0.000	0.000	0.000
216	A	464	GLN	0	-0.024	-0.019	17.126	-1.624	-1.624	0.000	0.000	0.000	0.000
217	A	465	ASN	0	0.002	-0.030	18.587	-0.131	-0.131	0.000	0.000	0.000	0.000
218	A	466	GLY	0	-0.025	-0.020	20.537	-0.483	-0.483	0.000	0.000	0.000	0.000
219	A	467	CYM	-1	-0.866	-0.842	21.520	14.138	14.138	0.000	0.000	0.000	0.000
220	A	468	TYR	0	-0.009	-0.026	23.473	-0.128	-0.128	0.000	0.000	0.000	0.000
221	A	469	VAL	0	-0.012	-0.003	19.060	0.214	0.214	0.000	0.000	0.000	0.000
222	A	470	LEU	0	-0.013	0.018	22.131	-0.668	-0.668	0.000	0.000	0.000	0.000
223	A	471	LEU	0	-0.034	-0.014	19.588	0.877	0.877	0.000	0.000	0.000	0.000
224	A	472	GLU	-1	-0.801	-0.890	21.648	14.208	14.208	0.000	0.000	0.000	0.000
225	A	473	THR	0	-0.015	-0.010	22.353	0.429	0.429	0.000	0.000	0.000	0.000
226	A	474	GLU	-1	-0.881	-0.930	24.426	11.889	11.889	0.000	0.000	0.000	0.000
227	A	475	TRP	0	-0.042	-0.029	25.915	0.337	0.337	0.000	0.000	0.000	0.000
228	A	476	THR	0	0.031	0.007	26.726	-0.176	-0.176	0.000	0.000	0.000	0.000
229	A	477	SER	0	-0.021	-0.003	28.912	0.062	0.062	0.000	0.000	0.000	0.000
230	A	478	PHE	0	0.004	0.016	30.804	-0.129	-0.129	0.000	0.000	0.000	0.000
231	A	479	VAL	0	-0.009	-0.011	32.610	-0.080	-0.080	0.000	0.000	0.000	0.000
232	A	480	ASN	0	0.046	0.026	36.242	-0.298	-0.298	0.000	0.000	0.000	0.000
233	A	481	PRO	0	-0.035	-0.005	37.755	-0.187	-0.187	0.000	0.000	0.000	0.000
234	A	482	TRP	0	0.000	-0.010	38.435	-0.144	-0.144	0.000	0.000	0.000	0.000
235	A	483	SER	0	-0.007	-0.006	40.182	-0.155	-0.155	0.000	0.000	0.000	0.000
236	A	484	ARG	1	0.916	0.951	41.445	-7.310	-7.310	0.000	0.000	0.000	0.000
237	A	485	LYS	1	0.936	0.970	38.966	-7.776	-7.776	0.000	0.000	0.000	0.000
238	A	486	LEU	0	-0.045	-0.012	32.739	0.155	0.155	0.000	0.000	0.000	0.000
239	A	487	GLU	-1	-0.856	-0.920	32.671	8.976	8.976	0.000	0.000	0.000	0.000
240	A	488	PHE	0	-0.031	-0.039	27.590	0.192	0.192	0.000	0.000	0.000	0.000
241	A	489	VAL	0	0.031	0.009	28.426	-0.169	-0.169	0.000	0.000	0.000	0.000
242	A	490	VAL	0	-0.062	-0.049	23.036	0.301	0.301	0.000	0.000	0.000	0.000
243	A	491	GLY	0	0.000	0.001	23.927	-0.393	-0.393	0.000	0.000	0.000	0.000
244	A	492	HIS	0	0.006	0.014	20.930	1.371	1.371	0.000	0.000	0.000	0.000
245	A	493	HIS	0	0.069	0.018	18.820	-0.782	-0.782	0.000	0.000	0.000	0.000
246	A	494	ARG	1	0.866	0.896	17.222	-15.608	-15.608	0.000	0.000	0.000	0.000
247	A	495	VAL	0	-0.017	0.005	16.076	-0.879	-0.879	0.000	0.000	0.000	0.000
248	A	496	PHE	0	-0.060	-0.035	18.430	0.345	0.345	0.000	0.000	0.000	0.000
249	A	497	GLN	0	-0.014	-0.023	20.675	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	498	GLY	0	-0.010	-0.020	18.240	0.158	0.158	0.000	0.000	0.000	0.000
251	A	499	PRO	0	-0.021	-0.009	17.141	-0.802	-0.802	0.000	0.000	0.000	0.000
252	A	500	LYS	1	0.963	0.969	20.158	-13.228	-13.228	0.000	0.000	0.000	0.000
253	A	501	GLN	0	-0.014	-0.062	19.790	-0.382	-0.382	0.000	0.000	0.000	0.000
254	A	502	CYS	0	-0.047	-0.009	15.539	0.195	0.195	0.000	0.000	0.000	0.000
255	A	503	ASN	0	-0.041	-0.016	13.831	3.316	3.316	0.000	0.000	0.000	0.000
256	A	504	VAL	0	0.060	0.039	12.445	-0.791	-0.791	0.000	0.000	0.000	0.000
257	A	505	PHE	0	-0.013	-0.024	9.436	-0.654	-0.654	0.000	0.000	0.000	0.000
258	A	506	GLU	-1	-0.898	-0.919	14.773	15.790	15.790	0.000	0.000	0.000	0.000
259	A	507	ALA	0	-0.021	-0.019	17.448	-0.237	-0.237	0.000	0.000	0.000	0.000
260	A	508	ALA	0	0.029	0.018	20.655	-0.185	-0.185	0.000	0.000	0.000	0.000
261	A	509	PRO	0	-0.037	-0.002	23.232	-0.485	-0.485	0.000	0.000	0.000	0.000
262	A	510	THR	0	-0.036	-0.024	26.518	-0.118	-0.118	0.000	0.000	0.000	0.000
263	A	511	CYS	0	0.019	-0.007	29.678	-0.375	-0.375	0.000	0.000	0.000	0.000
264	A	512	LYS	1	0.963	0.982	28.820	-10.870	-10.870	0.000	0.000	0.000	0.000
265	A	513	LEU	0	0.025	0.026	33.939	-0.240	-0.240	0.000	0.000	0.000	0.000
266	A	514	LYS	1	0.896	0.940	37.074	-8.066	-8.066	0.000	0.000	0.000	0.000
267	A	515	ILE	0	0.065	0.031	39.798	-0.067	-0.067	0.000	0.000	0.000	0.000
268	A	516	SER	0	-0.021	-0.017	43.434	0.057	0.057	0.000	0.000	0.000	0.000
269	A	517	GLU	-1	-0.835	-0.929	44.654	6.996	6.996	0.000	0.000	0.000	0.000
270	A	518	GLU	-1	-0.957	-0.977	45.011	6.909	6.909	0.000	0.000	0.000	0.000
271	A	519	ALA	0	-0.010	-0.008	39.845	0.178	0.178	0.000	0.000	0.000	0.000
272	A	520	GLN	0	-0.032	0.001	38.519	0.184	0.184	0.000	0.000	0.000	0.000
273	A	521	SER	0	0.024	-0.021	41.559	-0.126	-0.126	0.000	0.000	0.000	0.000
274	A	522	ARG	1	0.979	1.016	42.147	-7.281	-7.281	0.000	0.000	0.000	0.000
275	A	523	ASN	0	0.034	0.000	36.826	-0.164	-0.164	0.000	0.000	0.000	0.000
276	A	524	THR	0	-0.024	-0.019	38.823	0.190	0.190	0.000	0.000	0.000	0.000
277	A	525	ARG	1	0.987	1.004	39.816	-7.062	-7.062	0.000	0.000	0.000	0.000
278	A	526	ILE	0	-0.002	0.015	38.468	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	527	LYS	1	0.884	0.933	34.670	-8.865	-8.865	0.000	0.000	0.000	0.000
280	A	528	GLU	-1	-0.814	-0.899	37.755	8.559	8.559	0.000	0.000	0.000	0.000
281	A	529	ASP	-1	-0.850	-0.921	40.098	7.374	7.374	0.000	0.000	0.000	0.000
282	A	530	ILE	0	-0.041	-0.031	34.930	-0.022	-0.022	0.000	0.000	0.000	0.000
283	A	531	VAL	0	0.021	0.027	36.465	0.055	0.055	0.000	0.000	0.000	0.000
284	A	532	LYS	1	0.885	0.943	37.671	-7.350	-7.350	0.000	0.000	0.000	0.000
285	A	533	ARG	1	0.783	0.871	39.877	-7.779	-7.779	0.000	0.000	0.000	0.000
286	A	534	LEU	0	-0.033	-0.026	33.347	0.086	0.086	0.000	0.000	0.000	0.000
287	A	535	ALA	0	-0.056	-0.024	37.929	0.038	0.038	0.000	0.000	0.000	0.000
288	A	536	GLU	-1	-0.905	-0.953	40.273	7.058	7.058	0.000	0.000	0.000	0.000
289	A	537	THR	0	-0.035	-0.014	41.903	0.124	0.124	0.000	0.000	0.000	0.000
290	A	538	VAL	0	0.004	0.028	39.731	-0.166	-0.166	0.000	0.000	0.000	0.000
291	A	539	SER	0	0.003	-0.012	42.454	-0.128	-0.128	0.000	0.000	0.000	0.000
292	A	540	ARG	1	0.887	0.934	37.660	-8.281	-8.281	0.000	0.000	0.000	0.000
293	A	541	PRO	0	0.024	0.020	44.820	-0.079	-0.079	0.000	0.000	0.000	0.000
294	A	542	SER	0	0.055	0.022	46.980	0.092	0.092	0.000	0.000	0.000	0.000
295	A	543	ASP	-1	-0.865	-0.921	49.128	6.270	6.270	0.000	0.000	0.000	0.000
296	A	544	THR	0	-0.093	-0.059	49.785	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	545	VAL	0	0.037	0.016	51.492	-0.043	-0.043	0.000	0.000	0.000	0.000
298	A	546	LYS	1	1.018	1.012	53.971	-5.732	-5.732	0.000	0.000	0.000	0.000
299	A	547	GLN	0	-0.011	0.005	53.294	-0.134	-0.134	0.000	0.000	0.000	0.000
300	A	548	GLU	-1	-0.756	-0.855	54.931	5.718	5.718	0.000	0.000	0.000	0.000
301	A	549	VAL	0	0.019	0.000	56.972	-0.097	-0.097	0.000	0.000	0.000	0.000
302	A	550	SER	0	0.012	-0.028	59.570	-0.131	-0.131	0.000	0.000	0.000	0.000
303	A	551	ARG	1	0.862	0.924	55.932	-5.848	-5.848	0.000	0.000	0.000	0.000
304	A	552	ARG	1	0.842	0.913	57.739	-5.601	-5.601	0.000	0.000	0.000	0.000
305	A	553	CYS	0	0.003	0.017	62.693	-0.055	-0.055	0.000	0.000	0.000	0.000
306	A	554	GLN	0	0.041	0.022	62.984	-0.027	-0.027	0.000	0.000	0.000	0.000
307	A	555	ALA	0	0.001	-0.001	63.856	-0.063	-0.063	0.000	0.000	0.000	0.000
308	A	556	LEU	0	-0.035	-0.015	65.856	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	557	ALA	0	0.069	0.032	67.861	-0.070	-0.070	0.000	0.000	0.000	0.000
310	A	558	SER	0	-0.027	-0.011	68.505	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	559	PHE	0	-0.031	0.000	69.504	-0.019	-0.019	0.000	0.000	0.000	0.000
312	A	560	MET	0	0.016	-0.002	71.379	-0.057	-0.057	0.000	0.000	0.000	0.000
313	A	561	GLU	-1	-0.938	-0.971	73.609	4.239	4.239	0.000	0.000	0.000	0.000
314	A	562	THR	0	-0.020	-0.017	73.020	-0.057	-0.057	0.000	0.000	0.000	0.000
315	A	563	LEU	0	-0.028	0.007	74.579	-0.046	-0.046	0.000	0.000	0.000	0.000
316	A	564	MET	0	0.019	0.003	76.828	-0.076	-0.076	0.000	0.000	0.000	0.000
317	A	565	ASP	-1	-0.917	-0.960	78.640	4.010	4.010	0.000	0.000	0.000	0.000
318	A	566	GLU	-1	-0.989	-1.014	76.799	4.210	4.210	0.000	0.000	0.000	0.000
319	A	567	VAL	0	-0.036	-0.018	80.158	-0.036	-0.036	0.000	0.000	0.000	0.000
320	A	568	SER	0	-0.077	-0.049	82.687	-0.051	-0.051	0.000	0.000	0.000	0.000
321	A	569	ARG	1	0.843	0.940	83.177	-3.943	-3.943	0.000	0.000	0.000	0.000
322	A	570	ALA	0	-0.033	0.003	83.751	-0.038	-0.038	0.000	0.000	0.000	0.000
323	A	571	ASP	-1	-0.969	-0.980	85.724	3.734	3.734	0.000	0.000	0.000	0.000

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