FMO DATABASE

FMODB ID: R8ZG8

Calculation Name: 3AGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YAF1

Base Structure: X-ray

Registration Date: 2023-09-24

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5073436.771964
FMO2-HF: Nuclear repulsion	4935253.631818
FMO2-HF: Total energy	-138183.140146
FMO2-MP2: Total energy	-138585.232693

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:7:GLU)

Summations of interaction energy for fragment #1(A:7: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.
-56.365	-55.606	13.926	-5.868	-8.814	0.006

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.922 / q_NPA : -0.956

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	9	ARG	1	0.919	0.939	1.458	-64.483	-67.109	12.770	-5.227	-4.917	0.002
4	A	10	LEU	0	-0.023	-0.006	2.453	-7.663	-7.215	0.545	0.450	-1.443	-0.001
5	A	11	THR	0	-0.051	-0.004	5.378	-5.020	-4.890	-0.001	-0.006	-0.122	0.000
6	A	12	ILE	0	0.011	0.033	7.861	-0.515	-0.515	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.064	-0.057	11.233	-1.133	-1.133	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.990	0.976	14.321	-15.554	-15.554	0.000	0.000	0.000	0.000
9	A	15	ARG	1	0.974	0.988	17.030	-16.643	-16.643	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.827	-0.900	12.913	20.452	20.452	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.011	0.005	14.822	-0.361	-0.361	0.000	0.000	0.000	0.000
12	A	18	ALA	0	0.082	0.036	16.879	-0.561	-0.561	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.899	0.960	19.167	-14.604	-14.604	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.014	0.013	14.725	-0.528	-0.528	0.000	0.000	0.000	0.000
15	A	21	LEU	0	0.053	0.026	18.436	-0.517	-0.517	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.878	0.950	20.689	-12.037	-12.037	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.926	-0.971	21.393	12.148	12.148	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.043	0.014	16.726	-0.222	-0.222	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.818	0.908	21.260	-11.627	-11.627	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.911	0.962	24.512	-10.882	-10.882	0.000	0.000	0.000	0.000
21	A	27	TRP	0	-0.046	0.002	21.479	-0.338	-0.338	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.081	-0.059	25.238	-0.240	-0.240	0.000	0.000	0.000	0.000
23	A	29	ALA	0	0.023	0.023	27.204	0.043	0.043	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.033	-0.001	29.279	-0.131	-0.131	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.030	-0.015	30.903	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	32	THR	0	-0.027	-0.034	27.667	0.081	0.081	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.060	-0.027	25.629	0.043	0.043	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.022	0.017	22.409	0.221	0.221	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.012	-0.007	17.095	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.031	0.021	17.424	0.336	0.336	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.031	-0.018	12.820	-0.519	-0.519	0.000	0.000	0.000	0.000
32	A	38	TYR	0	0.035	0.008	12.957	1.180	1.180	0.000	0.000	0.000	0.000
33	A	39	ILE	0	-0.012	-0.026	9.593	-1.036	-1.036	0.000	0.000	0.000	0.000
34	A	40	PRO	0	-0.006	0.005	10.348	1.578	1.578	0.000	0.000	0.000	0.000
35	A	41	PRO	0	0.091	0.040	9.315	0.051	0.051	0.000	0.000	0.000	0.000
36	A	42	GLY	0	-0.063	-0.022	10.334	0.240	0.240	0.000	0.000	0.000	0.000
37	A	43	ARG	1	0.847	0.933	12.004	-17.203	-17.203	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.066	0.033	10.901	1.505	1.505	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.082	0.029	6.109	-1.473	-1.473	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.017	0.009	10.706	-0.781	-0.781	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.853	-0.926	13.750	14.932	14.932	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.003	-0.007	12.064	-0.895	-0.895	0.000	0.000	0.000	0.000
43	A	49	MET	0	-0.018	0.006	13.795	-0.597	-0.597	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.023	-0.008	15.401	-0.898	-0.898	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.009	0.015	17.799	-0.654	-0.654	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.022	-0.001	14.426	-0.588	-0.588	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.976	0.980	17.787	-14.910	-14.910	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.052	-0.020	20.873	-0.448	-0.448	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.874	-0.946	21.307	10.710	10.710	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.028	-0.020	21.866	-0.538	-0.538	0.000	0.000	0.000	0.000
51	A	57	SER	0	-0.028	-0.006	23.769	-0.457	-0.457	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.005	0.013	26.100	-0.458	-0.458	0.000	0.000	0.000	0.000
53	A	59	THR	0	-0.040	-0.027	25.410	-0.410	-0.410	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.865	-0.940	28.301	8.993	8.993	0.000	0.000	0.000	0.000
55	A	61	ASN	0	-0.049	-0.023	31.297	-0.420	-0.420	0.000	0.000	0.000	0.000
56	A	62	ILE	0	-0.049	-0.013	28.411	-0.221	-0.221	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.975	0.972	32.754	-7.449	-7.449	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.025	0.002	34.020	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.941	0.970	33.504	-7.363	-7.363	0.000	0.000	0.000	0.000
60	A	66	ARG	1	1.049	1.010	32.240	-7.963	-7.963	0.000	0.000	0.000	0.000
61	A	67	THR	0	0.074	0.042	29.985	0.234	0.234	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.923	0.989	28.702	-8.324	-8.324	0.000	0.000	0.000	0.000
63	A	69	GLN	0	-0.042	-0.035	27.872	0.118	0.118	0.000	0.000	0.000	0.000
64	A	70	ALA	0	0.011	0.014	26.273	0.365	0.365	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.061	0.033	23.520	0.438	0.438	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.909	0.974	22.630	-9.288	-9.288	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.952	0.986	21.886	-11.103	-11.103	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.029	0.015	19.669	0.519	0.519	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.032	0.007	17.997	0.710	0.710	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.039	-0.028	17.423	0.537	0.537	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.011	0.018	16.515	0.619	0.619	0.000	0.000	0.000	0.000
72	A	78	ALA	0	0.058	0.012	13.470	1.048	1.048	0.000	0.000	0.000	0.000
73	A	79	MET	0	-0.052	-0.038	12.437	1.092	1.092	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.885	-0.940	12.978	16.740	16.740	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.887	0.935	9.584	-17.625	-17.625	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.015	-0.003	8.383	2.048	2.048	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.071	-0.031	8.679	0.690	0.690	0.000	0.000	0.000	0.000
78	A	84	MET	0	-0.031	-0.008	7.590	0.268	0.268	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.038	-0.013	3.496	3.043	3.400	0.008	-0.079	-0.286	0.000
80	A	86	THR	0	0.002	0.004	4.321	-1.907	-1.800	-0.001	-0.010	-0.095	0.000
81	A	87	SER	0	-0.019	-0.024	4.044	-3.371	-3.285	-0.001	-0.014	-0.070	0.000
82	A	88	THR	0	-0.043	-0.015	3.433	3.268	3.783	0.028	-0.160	-0.383	-0.001
83	A	89	PRO	0	0.019	0.017	2.548	0.582	1.949	0.566	-0.699	-1.235	0.005
84	A	90	PRO	0	0.073	0.036	4.256	-7.377	-7.002	0.012	-0.123	-0.263	0.001
85	A	91	ASN	0	-0.032	-0.018	7.582	-3.435	-3.435	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.006	0.005	7.867	-2.717	-2.717	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.019	-0.022	4.969	2.372	2.372	0.000	0.000	0.000	0.000
88	A	94	VAL	0	0.000	0.004	8.084	-1.927	-1.927	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.037	-0.028	9.339	0.749	0.749	0.000	0.000	0.000	0.000
90	A	96	PHE	0	-0.007	0.005	12.695	-0.863	-0.863	0.000	0.000	0.000	0.000
91	A	97	CYS	0	-0.159	-0.072	14.249	0.392	0.392	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.039	0.005	18.001	-0.506	-0.506	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.904	-0.945	21.681	10.200	10.200	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.719	-0.875	24.718	10.458	10.458	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.055	-0.032	26.749	-0.508	-0.508	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.063	-0.040	29.830	-0.314	-0.314	0.000	0.000	0.000	0.000
97	A	103	THR	0	-0.049	-0.044	29.845	-0.263	-0.263	0.000	0.000	0.000	0.000
98	A	104	GLY	0	-0.014	0.002	28.025	0.200	0.200	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.904	0.967	25.212	-9.636	-9.636	0.000	0.000	0.000	0.000
100	A	106	PHE	0	-0.013	-0.018	18.765	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.892	-0.944	17.100	15.418	15.418	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.093	0.053	13.633	1.152	1.152	0.000	0.000	0.000	0.000
103	A	110	MET	0	-0.013	-0.015	6.580	-0.200	-0.200	0.000	0.000	0.000	0.000
104	A	111	PHE	0	-0.007	0.005	7.789	0.630	0.630	0.000	0.000	0.000	0.000
105	A	112	SER	0	-0.002	-0.008	5.809	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	113	PRO	0	0.010	0.017	7.858	-0.404	-0.404	0.000	0.000	0.000	0.000
107	A	114	PRO	0	0.024	0.013	11.117	1.416	1.416	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.876	-0.948	13.472	17.699	17.699	0.000	0.000	0.000	0.000
109	A	116	PRO	0	0.002	-0.007	12.306	0.533	0.533	0.000	0.000	0.000	0.000
110	A	117	ILE	0	0.015	0.032	10.921	-1.674	-1.674	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.944	0.931	14.025	-17.191	-17.191	0.000	0.000	0.000	0.000
112	A	119	VAL	0	-0.017	0.008	16.503	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	120	PHE	0	-0.022	-0.013	14.532	0.271	0.271	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.028	0.016	16.384	-0.876	-0.876	0.000	0.000	0.000	0.000
115	A	122	TYR	0	0.033	0.012	16.918	0.674	0.674	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.893	0.954	19.063	-11.185	-11.185	0.000	0.000	0.000	0.000
117	A	124	THR	0	0.003	0.014	21.072	0.382	0.382	0.000	0.000	0.000	0.000
118	A	125	ASP	-1	-0.803	-0.896	23.679	9.649	9.649	0.000	0.000	0.000	0.000
119	A	126	LYS	1	0.881	0.929	25.883	-8.511	-8.511	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.994	0.995	25.389	-10.307	-10.307	0.000	0.000	0.000	0.000
121	A	128	PHE	0	0.028	0.024	19.862	0.148	0.148	0.000	0.000	0.000	0.000
122	A	129	ILE	0	-0.015	-0.015	20.671	-0.336	-0.336	0.000	0.000	0.000	0.000
123	A	130	THR	0	0.040	0.009	19.490	0.528	0.528	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.878	-0.932	20.341	11.961	11.961	0.000	0.000	0.000	0.000
125	A	132	PHE	0	0.000	-0.018	17.843	0.058	0.058	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.022	-0.006	14.600	0.387	0.387	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.896	-0.970	18.441	11.736	11.736	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.738	-0.840	21.607	11.617	11.617	0.000	0.000	0.000	0.000
129	A	136	MET	0	-0.079	-0.019	17.868	-0.313	-0.313	0.000	0.000	0.000	0.000
130	A	137	VAL	0	-0.101	-0.053	20.182	0.434	0.434	0.000	0.000	0.000	0.000
131	A	138	GLU	-1	-0.931	-0.966	21.348	10.673	10.673	0.000	0.000	0.000	0.000
132	A	139	ASP	-1	-0.941	-0.964	24.834	11.345	11.345	0.000	0.000	0.000	0.000
133	A	140	ASN	0	-0.006	0.010	25.671	-0.233	-0.233	0.000	0.000	0.000	0.000
134	A	141	ASN	0	-0.053	-0.056	28.729	-0.198	-0.198	0.000	0.000	0.000	0.000
135	A	142	ALA	0	0.049	0.034	31.991	-0.267	-0.267	0.000	0.000	0.000	0.000
136	A	143	ILE	0	-0.012	0.001	33.653	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.031	0.020	37.354	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.034	-0.012	39.010	-0.117	-0.117	0.000	0.000	0.000	0.000
139	A	146	ILE	0	0.009	0.005	42.629	0.038	0.038	0.000	0.000	0.000	0.000
140	A	147	ILE	0	-0.005	0.012	45.334	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	148	VAL	0	-0.009	-0.014	48.708	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.878	-0.942	51.298	5.498	5.498	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.931	0.949	54.367	-5.018	-5.018	0.000	0.000	0.000	0.000
144	A	151	ASP	-1	-0.930	-0.966	56.235	5.377	5.377	0.000	0.000	0.000	0.000
145	A	152	GLN	0	0.050	0.020	52.467	0.067	0.067	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.033	-0.017	48.616	0.005	0.005	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.039	0.012	45.167	0.019	0.019	0.000	0.000	0.000	0.000
148	A	155	ILE	0	-0.031	-0.008	40.725	0.026	0.026	0.000	0.000	0.000	0.000
149	A	156	GLY	0	0.042	0.012	40.834	0.020	0.020	0.000	0.000	0.000	0.000
150	A	157	LEU	0	-0.058	-0.028	33.341	0.116	0.116	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.014	0.007	37.285	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	159	LYS	1	0.984	0.992	29.367	-9.708	-9.708	0.000	0.000	0.000	0.000
153	A	160	GLY	0	0.041	0.023	33.805	0.038	0.038	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.012	-0.009	34.575	-0.238	-0.238	0.000	0.000	0.000	0.000
155	A	162	ARG	1	0.829	0.896	31.611	-9.401	-9.401	0.000	0.000	0.000	0.000
156	A	163	LEU	0	0.019	0.018	36.559	0.092	0.092	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.945	-0.969	34.940	8.435	8.435	0.000	0.000	0.000	0.000
158	A	165	VAL	0	0.026	0.000	39.539	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.062	-0.028	36.250	0.095	0.095	0.000	0.000	0.000	0.000
160	A	167	LYS	1	0.923	0.952	39.929	-6.899	-6.899	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.905	-0.935	43.100	6.366	6.366	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.067	-0.043	45.520	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	GLU	-1	-0.861	-0.928	49.273	5.604	5.604	0.000	0.000	0.000	0.000
164	A	171	GLY	0	-0.059	-0.039	53.026	0.055	0.055	0.000	0.000	0.000	0.000
165	A	172	PHE	0	-0.005	-0.002	55.533	-0.076	-0.076	0.000	0.000	0.000	0.000
166	A	173	VAL	0	0.051	0.008	58.586	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	174	PRO	0	-0.038	0.000	61.372	-0.042	-0.042	0.000	0.000	0.000	0.000
168	A	187	TYR	0	0.008	-0.018	69.922	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	188	GLU	-1	-0.902	-0.958	66.539	4.674	4.674	0.000	0.000	0.000	0.000
170	A	189	ARG	1	1.011	1.013	65.367	-4.573	-4.573	0.000	0.000	0.000	0.000
171	A	190	ILE	0	0.024	0.016	64.462	0.061	0.061	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.002	-0.005	62.899	0.073	0.073	0.000	0.000	0.000	0.000
173	A	192	GLU	-1	-0.918	-0.949	61.450	5.051	5.051	0.000	0.000	0.000	0.000
174	A	193	GLN	0	-0.017	-0.009	59.787	0.007	0.007	0.000	0.000	0.000	0.000
175	A	194	MET	0	-0.073	-0.038	58.595	0.045	0.045	0.000	0.000	0.000	0.000
176	A	195	VAL	0	0.010	0.004	56.878	0.092	0.092	0.000	0.000	0.000	0.000
177	A	196	ASP	-1	-0.831	-0.876	55.523	5.753	5.753	0.000	0.000	0.000	0.000
178	A	197	GLU	-1	-0.928	-0.976	53.992	5.702	5.702	0.000	0.000	0.000	0.000
179	A	198	PHE	0	-0.101	-0.037	51.588	0.143	0.143	0.000	0.000	0.000	0.000
180	A	199	PHE	0	0.032	0.001	51.171	0.153	0.153	0.000	0.000	0.000	0.000
181	A	200	LYS	1	0.948	0.974	49.465	-5.619	-5.619	0.000	0.000	0.000	0.000
182	A	201	LYS	1	0.947	1.000	47.854	-5.790	-5.790	0.000	0.000	0.000	0.000
183	A	202	VAL	0	-0.011	0.000	46.567	0.171	0.171	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.008	0.001	45.336	0.171	0.171	0.000	0.000	0.000	0.000
185	A	204	GLU	-1	-0.955	-0.982	43.613	6.769	6.769	0.000	0.000	0.000	0.000
186	A	205	GLU	-1	-0.961	-0.975	41.706	7.324	7.324	0.000	0.000	0.000	0.000
187	A	206	ALA	0	0.014	-0.010	40.881	0.212	0.212	0.000	0.000	0.000	0.000
188	A	207	SER	0	-0.016	-0.027	39.574	0.258	0.258	0.000	0.000	0.000	0.000
189	A	208	ASN	0	-0.011	-0.011	37.673	0.353	0.353	0.000	0.000	0.000	0.000
190	A	209	LEU	0	-0.048	-0.013	36.074	0.273	0.273	0.000	0.000	0.000	0.000
191	A	210	LEU	0	-0.013	-0.012	35.173	0.260	0.260	0.000	0.000	0.000	0.000
192	A	211	VAL	0	0.017	0.011	34.611	0.232	0.232	0.000	0.000	0.000	0.000
193	A	212	PRO	0	0.034	0.021	30.943	0.267	0.267	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.003	-0.007	30.264	0.400	0.400	0.000	0.000	0.000	0.000
195	A	214	ALA	0	0.015	0.004	30.614	0.246	0.246	0.000	0.000	0.000	0.000
196	A	215	GLU	-1	-0.957	-0.976	30.178	9.502	9.502	0.000	0.000	0.000	0.000
197	A	216	LYS	1	0.751	0.858	25.402	-10.660	-10.660	0.000	0.000	0.000	0.000
198	A	217	GLY	0	-0.038	-0.009	26.498	0.416	0.416	0.000	0.000	0.000	0.000
199	A	218	VAL	0	-0.018	0.002	27.005	-0.109	-0.109	0.000	0.000	0.000	0.000
200	A	219	LEU	0	-0.078	-0.034	29.340	-0.186	-0.186	0.000	0.000	0.000	0.000
201	A	220	LYS	1	0.920	0.956	31.691	-9.701	-9.701	0.000	0.000	0.000	0.000
202	A	221	GLY	0	0.022	0.010	34.927	-0.147	-0.147	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.030	-0.009	38.425	0.093	0.093	0.000	0.000	0.000	0.000
204	A	223	ILE	0	0.018	0.014	41.112	-0.119	-0.119	0.000	0.000	0.000	0.000
205	A	224	VAL	0	0.005	0.007	44.251	0.024	0.024	0.000	0.000	0.000	0.000
206	A	225	ALA	0	0.005	-0.010	47.188	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	226	GLY	0	0.056	0.033	49.873	0.021	0.021	0.000	0.000	0.000	0.000
208	A	227	PRO	0	0.032	0.048	52.908	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	228	GLY	0	-0.014	-0.011	56.636	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	229	LEU	0	0.057	0.006	57.309	0.089	0.089	0.000	0.000	0.000	0.000
211	A	230	ALA	0	0.045	0.036	55.431	0.052	0.052	0.000	0.000	0.000	0.000
212	A	231	LYS	1	0.825	0.901	51.645	-5.704	-5.704	0.000	0.000	0.000	0.000
213	A	232	GLN	0	0.013	-0.006	52.237	0.075	0.075	0.000	0.000	0.000	0.000
214	A	233	GLU	-1	-0.893	-0.935	54.164	5.382	5.382	0.000	0.000	0.000	0.000
215	A	234	PHE	0	-0.074	-0.038	46.684	0.091	0.091	0.000	0.000	0.000	0.000
216	A	235	VAL	0	-0.014	-0.020	48.275	0.117	0.117	0.000	0.000	0.000	0.000
217	A	236	GLU	-1	-0.970	-0.991	50.267	5.716	5.716	0.000	0.000	0.000	0.000
218	A	237	GLY	0	0.001	0.028	52.584	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	238	ASN	0	-0.064	-0.065	49.297	0.146	0.146	0.000	0.000	0.000	0.000
220	A	239	TYR	0	-0.095	-0.063	47.802	0.132	0.132	0.000	0.000	0.000	0.000
221	A	240	LEU	0	0.012	0.018	43.328	0.114	0.114	0.000	0.000	0.000	0.000
222	A	241	ASP	-1	-0.769	-0.866	39.868	7.757	7.757	0.000	0.000	0.000	0.000
223	A	242	TYR	0	0.046	0.000	38.026	0.052	0.052	0.000	0.000	0.000	0.000
224	A	243	ARG	1	0.782	0.875	34.579	-8.353	-8.353	0.000	0.000	0.000	0.000
225	A	244	LEU	0	0.012	0.001	37.497	0.141	0.141	0.000	0.000	0.000	0.000
226	A	245	LYS	1	0.879	0.955	40.135	-6.569	-6.569	0.000	0.000	0.000	0.000
227	A	246	LYS	1	0.902	0.957	36.128	-8.566	-8.566	0.000	0.000	0.000	0.000
228	A	247	ILE	0	-0.057	-0.018	36.399	0.027	0.027	0.000	0.000	0.000	0.000
229	A	248	LEU	0	0.009	0.014	40.232	0.056	0.056	0.000	0.000	0.000	0.000
230	A	249	ALA	0	-0.028	-0.011	43.345	0.010	0.010	0.000	0.000	0.000	0.000
231	A	250	PRO	0	-0.056	-0.028	44.481	-0.097	-0.097	0.000	0.000	0.000	0.000
232	A	251	GLU	-1	-0.929	-0.967	47.607	5.973	5.973	0.000	0.000	0.000	0.000
233	A	252	LEU	0	-0.015	-0.001	48.867	0.092	0.092	0.000	0.000	0.000	0.000
234	A	253	VAL	0	0.012	0.000	48.271	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	254	ASP	-1	-0.917	-0.952	51.300	5.648	5.648	0.000	0.000	0.000	0.000
236	A	255	VAL	0	-0.023	-0.012	50.486	0.032	0.032	0.000	0.000	0.000	0.000
237	A	256	ALA	0	-0.027	-0.015	53.631	-0.060	-0.060	0.000	0.000	0.000	0.000
238	A	257	TYR	0	-0.020	-0.002	52.746	-0.098	-0.098	0.000	0.000	0.000	0.000
239	A	258	GLN	0	0.078	0.046	50.459	0.221	0.221	0.000	0.000	0.000	0.000
240	A	259	GLY	0	0.097	0.047	47.670	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	260	LEU	0	-0.003	-0.029	42.960	0.037	0.037	0.000	0.000	0.000	0.000
242	A	261	GLN	0	-0.030	-0.003	46.337	0.061	0.061	0.000	0.000	0.000	0.000
243	A	262	GLY	0	0.040	0.021	49.420	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	263	LEU	0	-0.013	-0.003	42.592	0.036	0.036	0.000	0.000	0.000	0.000
245	A	264	LYS	1	0.943	0.978	45.430	-6.504	-6.504	0.000	0.000	0.000	0.000
246	A	265	GLU	-1	-0.893	-0.946	46.407	5.907	5.907	0.000	0.000	0.000	0.000
247	A	266	ALA	0	0.031	-0.003	46.533	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	267	VAL	0	-0.019	-0.010	42.214	0.053	0.053	0.000	0.000	0.000	0.000
249	A	268	MET	0	-0.073	-0.029	45.038	0.118	0.118	0.000	0.000	0.000	0.000
250	A	269	LYS	1	0.948	0.974	47.449	-5.908	-5.908	0.000	0.000	0.000	0.000
251	A	270	ALA	0	0.032	0.053	45.075	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	271	GLU	-1	-0.951	-0.992	45.464	6.530	6.530	0.000	0.000	0.000	0.000
253	A	272	LYS	1	0.890	0.941	45.920	-6.561	-6.561	0.000	0.000	0.000	0.000
254	A	273	VAL	0	0.017	0.015	40.218	0.114	0.114	0.000	0.000	0.000	0.000
255	A	274	VAL	0	0.024	0.005	37.459	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	275	GLU	-1	-0.916	-0.968	35.252	8.609	8.609	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.010	0.010	37.466	0.086	0.086	0.000	0.000	0.000	0.000
258	A	277	GLN	0	-0.049	-0.044	39.413	-0.195	-0.195	0.000	0.000	0.000	0.000
259	A	278	MET	0	-0.006	0.007	33.239	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	279	TYR	0	0.022	0.010	38.368	-0.137	-0.137	0.000	0.000	0.000	0.000
261	A	280	ARG	1	0.883	0.944	40.502	-7.333	-7.333	0.000	0.000	0.000	0.000
262	A	281	ASP	-1	-0.888	-0.924	40.481	7.480	7.480	0.000	0.000	0.000	0.000
263	A	282	ALA	0	-0.022	-0.016	40.074	-0.111	-0.111	0.000	0.000	0.000	0.000
264	A	283	VAL	0	0.011	-0.002	42.103	-0.122	-0.122	0.000	0.000	0.000	0.000
265	A	284	ASN	0	0.021	-0.005	45.444	-0.228	-0.228	0.000	0.000	0.000	0.000
266	A	285	ALA	0	-0.008	0.015	44.102	-0.141	-0.141	0.000	0.000	0.000	0.000
267	A	286	MET	0	0.005	-0.007	44.664	-0.183	-0.183	0.000	0.000	0.000	0.000
268	A	287	GLU	-1	-0.915	-0.952	47.289	6.095	6.095	0.000	0.000	0.000	0.000
269	A	288	GLU	-1	-0.858	-0.923	48.928	6.264	6.264	0.000	0.000	0.000	0.000
270	A	289	PHE	0	-0.005	-0.012	48.331	-0.133	-0.133	0.000	0.000	0.000	0.000
271	A	290	LYS	1	0.923	0.967	50.410	-5.801	-5.801	0.000	0.000	0.000	0.000
272	A	291	LEU	0	0.012	-0.006	53.001	-0.178	-0.178	0.000	0.000	0.000	0.000
273	A	292	HIS	0	0.014	-0.010	51.923	-0.234	-0.234	0.000	0.000	0.000	0.000
274	A	293	LEU	0	-0.013	-0.007	52.550	-0.119	-0.119	0.000	0.000	0.000	0.000
275	A	294	ALA	0	-0.105	-0.055	55.969	-0.104	-0.104	0.000	0.000	0.000	0.000
276	A	295	LYS	1	0.909	0.962	58.576	-5.417	-5.417	0.000	0.000	0.000	0.000
277	A	296	GLY	0	0.008	0.017	59.567	-0.047	-0.047	0.000	0.000	0.000	0.000
278	A	297	THR	0	-0.029	0.009	56.182	-0.084	-0.084	0.000	0.000	0.000	0.000
279	A	298	GLY	0	0.009	0.006	56.764	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.034	-0.011	53.010	0.019	0.019	0.000	0.000	0.000	0.000
281	A	300	ILE	0	-0.031	-0.018	50.764	0.120	0.120	0.000	0.000	0.000	0.000
282	A	301	VAL	0	0.000	0.021	47.481	-0.102	-0.102	0.000	0.000	0.000	0.000
283	A	302	TYR	0	0.042	0.001	47.828	0.091	0.091	0.000	0.000	0.000	0.000
284	A	303	GLY	0	0.038	0.028	47.670	-0.115	-0.115	0.000	0.000	0.000	0.000
285	A	304	GLU	-1	-0.883	-0.952	42.906	7.223	7.223	0.000	0.000	0.000	0.000
286	A	305	LYS	1	0.945	0.978	45.329	-6.404	-6.404	0.000	0.000	0.000	0.000
287	A	306	ASP	-1	-0.871	-0.930	47.574	6.128	6.128	0.000	0.000	0.000	0.000
288	A	307	VAL	0	-0.057	-0.031	43.163	0.002	0.002	0.000	0.000	0.000	0.000
289	A	308	GLU	-1	-0.887	-0.957	41.475	7.547	7.547	0.000	0.000	0.000	0.000
290	A	309	ALA	0	0.035	0.024	44.489	0.028	0.028	0.000	0.000	0.000	0.000
291	A	310	ALA	0	-0.031	-0.023	47.095	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	311	LEU	0	-0.033	-0.034	40.612	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	312	GLU	-1	-0.909	-0.946	42.698	7.347	7.347	0.000	0.000	0.000	0.000
294	A	313	MET	0	-0.104	-0.042	44.942	-0.062	-0.062	0.000	0.000	0.000	0.000
295	A	314	GLY	0	-0.005	0.003	44.827	-0.085	-0.085	0.000	0.000	0.000	0.000
296	A	315	ALA	0	-0.023	0.001	45.812	-0.058	-0.058	0.000	0.000	0.000	0.000
297	A	316	VAL	0	0.004	0.006	44.171	-0.119	-0.119	0.000	0.000	0.000	0.000
298	A	317	LYS	1	0.831	0.913	44.557	-6.393	-6.393	0.000	0.000	0.000	0.000
299	A	318	THR	0	0.008	-0.005	42.648	0.125	0.125	0.000	0.000	0.000	0.000
300	A	319	LEU	0	-0.013	0.005	38.745	-0.193	-0.193	0.000	0.000	0.000	0.000
301	A	320	LEU	0	-0.011	-0.007	40.543	0.177	0.177	0.000	0.000	0.000	0.000
302	A	321	ILE	0	0.014	-0.006	36.687	-0.113	-0.113	0.000	0.000	0.000	0.000
303	A	322	HIS	0	0.040	0.042	38.409	0.257	0.257	0.000	0.000	0.000	0.000
304	A	323	GLU	-1	-0.765	-0.874	34.308	8.906	8.906	0.000	0.000	0.000	0.000
305	A	324	SER	0	-0.081	-0.043	34.755	0.182	0.182	0.000	0.000	0.000	0.000
306	A	325	ARG	1	0.758	0.862	36.779	-7.697	-7.697	0.000	0.000	0.000	0.000
307	A	326	GLU	-1	-0.919	-0.965	33.752	8.851	8.851	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.798	-0.876	33.022	8.382	8.382	0.000	0.000	0.000	0.000
309	A	328	LEU	0	-0.010	0.004	32.367	0.024	0.024	0.000	0.000	0.000	0.000
310	A	329	GLU	-1	-0.913	-0.985	28.319	10.321	10.321	0.000	0.000	0.000	0.000
311	A	330	GLU	-1	-0.964	-0.972	31.717	8.923	8.923	0.000	0.000	0.000	0.000
312	A	331	TRP	0	-0.023	-0.025	33.772	-0.167	-0.167	0.000	0.000	0.000	0.000
313	A	332	VAL	0	-0.017	-0.004	31.563	-0.174	-0.174	0.000	0.000	0.000	0.000
314	A	333	GLU	-1	-0.957	-0.983	31.091	9.851	9.851	0.000	0.000	0.000	0.000
315	A	334	LYS	1	0.939	0.972	33.262	-8.263	-8.263	0.000	0.000	0.000	0.000
316	A	335	ALA	0	-0.003	0.039	36.614	-0.227	-0.227	0.000	0.000	0.000	0.000
317	A	336	LYS	1	0.870	0.955	31.453	-9.537	-9.537	0.000	0.000	0.000	0.000
318	A	337	SER	0	0.028	0.010	35.415	-0.063	-0.063	0.000	0.000	0.000	0.000
319	A	338	SER	0	0.017	-0.013	37.821	-0.074	-0.074	0.000	0.000	0.000	0.000
320	A	339	GLY	0	-0.077	-0.050	39.733	-0.175	-0.175	0.000	0.000	0.000	0.000
321	A	340	ALA	0	-0.002	0.014	39.911	-0.193	-0.193	0.000	0.000	0.000	0.000
322	A	341	GLN	0	-0.001	0.007	37.068	0.329	0.329	0.000	0.000	0.000	0.000
323	A	342	VAL	0	0.014	-0.005	35.408	-0.167	-0.167	0.000	0.000	0.000	0.000
324	A	343	ILE	0	-0.026	-0.001	37.531	0.096	0.096	0.000	0.000	0.000	0.000
325	A	344	VAL	0	0.005	-0.003	33.850	-0.094	-0.094	0.000	0.000	0.000	0.000
326	A	345	VAL	0	-0.026	-0.026	37.198	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	346	PRO	0	-0.035	-0.005	36.860	0.072	0.072	0.000	0.000	0.000	0.000
328	A	347	GLU	-1	-0.932	-1.005	37.566	7.714	7.714	0.000	0.000	0.000	0.000
329	A	348	SER	0	-0.003	-0.008	38.130	-0.150	-0.150	0.000	0.000	0.000	0.000
330	A	349	LEU	0	-0.045	-0.005	40.486	-0.152	-0.152	0.000	0.000	0.000	0.000
331	A	350	ALA	0	0.010	0.004	42.782	-0.066	-0.066	0.000	0.000	0.000	0.000
332	A	351	GLU	-1	-0.864	-0.938	46.376	6.487	6.487	0.000	0.000	0.000	0.000
333	A	352	ALA	0	-0.003	0.000	42.242	-0.031	-0.031	0.000	0.000	0.000	0.000
334	A	353	GLU	-1	-0.900	-0.963	44.338	6.496	6.496	0.000	0.000	0.000	0.000
335	A	354	TRP	0	-0.010	0.002	45.735	-0.066	-0.066	0.000	0.000	0.000	0.000
336	A	355	PHE	0	-0.005	-0.006	42.419	-0.069	-0.069	0.000	0.000	0.000	0.000
337	A	356	LEU	0	0.017	-0.003	41.858	-0.026	-0.026	0.000	0.000	0.000	0.000
338	A	357	LYS	1	0.912	0.966	45.160	-5.992	-5.992	0.000	0.000	0.000	0.000
339	A	358	THR	0	-0.084	-0.061	48.335	-0.080	-0.080	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.027	-0.014	47.491	-0.121	-0.121	0.000	0.000	0.000	0.000
341	A	360	GLY	0	0.033	0.032	45.430	0.090	0.090	0.000	0.000	0.000	0.000
342	A	361	GLY	0	-0.001	0.008	42.509	0.190	0.190	0.000	0.000	0.000	0.000
343	A	362	LEU	0	0.004	-0.003	41.071	0.207	0.207	0.000	0.000	0.000	0.000
344	A	363	ALA	0	-0.022	-0.005	43.441	-0.197	-0.197	0.000	0.000	0.000	0.000
345	A	364	GLY	0	0.023	0.022	44.405	0.184	0.184	0.000	0.000	0.000	0.000
346	A	365	ILE	0	-0.026	-0.009	46.192	-0.195	-0.195	0.000	0.000	0.000	0.000
347	A	366	LEU	0	-0.026	-0.020	47.452	0.140	0.140	0.000	0.000	0.000	0.000
348	A	367	ARG	1	0.828	0.899	44.000	-6.976	-6.976	0.000	0.000	0.000	0.000
349	A	368	PHE	0	-0.002	0.003	50.577	-0.128	-0.128	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)