FMO DATABASE

FMODB ID: G5RY1

Calculation Name: 1APA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1APA

Chain ID: A

ChEMBL ID:

UniProt ID: Q03464

Base Structure: X-ray

Registration Date: 2023-09-23

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3549647.820004
FMO2-HF: Nuclear repulsion	3446805.922887
FMO2-HF: Total energy	-102841.897117
FMO2-MP2: Total energy	-103140.816014

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-10.408	-3.275	7.182	-4.571	-9.742	-0.026

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	8	THR	0	-0.074	-0.045	2.295	0.259	1.298	2.291	-1.047	-2.282	0.001
4	A	9	ILE	0	0.011	0.022	4.710	-0.363	-0.280	-0.001	-0.019	-0.064	0.000
5	A	10	THR	0	0.002	-0.007	6.627	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	11	PHE	0	-0.023	-0.021	8.710	0.052	0.052	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.736	-0.841	11.951	-0.178	-0.178	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.023	-0.021	13.560	0.036	0.036	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.002	0.002	15.754	0.016	0.016	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.044	-0.030	16.994	0.021	0.021	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.009	0.020	18.014	0.009	0.009	0.000	0.000	0.000	0.000
12	A	17	THR	0	0.033	-0.011	19.286	0.002	0.002	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.062	0.029	21.117	0.008	0.008	0.000	0.000	0.000	0.000
14	A	19	ASN	0	0.068	0.039	22.453	0.006	0.006	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.790	0.901	16.013	0.113	0.113	0.000	0.000	0.000	0.000
16	A	21	TYR	0	-0.007	-0.028	17.560	0.013	0.013	0.000	0.000	0.000	0.000
17	A	22	ALA	0	0.015	0.007	18.480	0.022	0.022	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.002	-0.009	16.758	0.025	0.025	0.000	0.000	0.000	0.000
19	A	24	PHE	0	0.008	0.014	11.582	0.034	0.034	0.000	0.000	0.000	0.000
20	A	25	MET	0	0.000	0.015	14.929	0.059	0.059	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.819	0.886	17.175	-0.171	-0.171	0.000	0.000	0.000	0.000
22	A	27	SER	0	0.004	0.000	13.112	0.025	0.025	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.006	-0.003	11.881	0.084	0.084	0.000	0.000	0.000	0.000
24	A	29	HIS	0	-0.009	0.006	13.848	0.059	0.059	0.000	0.000	0.000	0.000
25	A	30	ASN	0	0.039	0.011	16.116	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.004	0.011	9.699	0.157	0.157	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.004	0.001	14.206	0.033	0.033	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.866	0.938	15.623	-0.369	-0.369	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.784	-0.886	18.789	0.319	0.319	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.027	-0.027	19.466	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.011	0.001	22.018	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	37	LEU	0	-0.004	-0.009	24.727	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.792	0.886	24.369	-0.200	-0.200	0.000	0.000	0.000	0.000
34	A	39	CYS	0	-0.022	0.019	27.981	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	40	TYR	0	-0.008	-0.031	30.820	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.026	0.024	30.685	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	42	ILE	0	0.003	0.011	26.572	0.012	0.012	0.000	0.000	0.000	0.000
38	A	43	PRO	0	-0.019	-0.020	22.944	0.007	0.007	0.000	0.000	0.000	0.000
39	A	44	MET	0	0.002	0.033	23.830	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.010	0.011	17.897	0.023	0.023	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.003	0.014	17.571	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	47	ASN	0	0.102	0.046	20.593	0.010	0.010	0.000	0.000	0.000	0.000
43	A	48	THR	0	0.018	-0.008	18.664	0.032	0.032	0.000	0.000	0.000	0.000
44	A	49	ASN	0	-0.018	-0.013	17.756	0.043	0.043	0.000	0.000	0.000	0.000
45	A	50	LEU	0	0.004	0.021	17.304	0.025	0.025	0.000	0.000	0.000	0.000
46	A	51	THR	0	0.029	0.018	12.894	0.100	0.100	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.061	0.011	9.429	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.879	0.947	11.476	-0.549	-0.549	0.000	0.000	0.000	0.000
49	A	54	TYR	0	-0.086	-0.073	8.402	-0.185	-0.185	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.007	0.001	8.285	0.216	0.216	0.000	0.000	0.000	0.000
51	A	56	LEU	0	0.010	0.003	3.086	-0.791	-0.214	0.047	-0.117	-0.507	0.000
52	A	57	VAL	0	0.018	0.001	5.832	-0.103	-0.103	0.000	0.000	0.000	0.000
53	A	58	THR	0	0.014	0.029	4.061	-0.092	0.028	-0.001	-0.007	-0.112	0.000
54	A	59	LEU	0	0.013	0.022	6.850	0.027	0.027	0.000	0.000	0.000	0.000
55	A	60	GLN	0	-0.027	-0.019	9.732	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.697	-0.833	11.382	-0.183	-0.183	0.000	0.000	0.000	0.000
57	A	62	SER	0	0.037	0.009	14.932	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	63	SER	0	-0.134	-0.067	16.554	0.016	0.016	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.015	0.002	12.721	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.855	0.942	11.341	0.146	0.146	0.000	0.000	0.000	0.000
61	A	66	THR	0	0.017	-0.004	6.065	0.077	0.077	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.001	-0.007	7.934	-0.072	-0.072	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.051	-0.014	2.737	-0.715	0.005	0.161	-0.207	-0.674	0.000
64	A	69	LEU	0	0.033	0.007	5.581	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	70	MET	0	-0.002	0.022	7.030	0.153	0.153	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.010	0.009	8.692	-0.147	-0.147	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.880	0.921	11.108	-0.101	-0.101	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.877	0.946	12.710	-0.737	-0.737	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.017	-0.018	14.273	-0.062	-0.062	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.034	-0.033	17.090	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.028	0.007	14.993	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.007	0.024	16.220	-0.027	-0.027	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.011	0.002	12.076	0.055	0.055	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.038	-0.005	11.583	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.048	0.001	11.376	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	81	TYR	0	-0.081	-0.066	8.291	0.075	0.075	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.037	0.011	5.532	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.752	-0.829	7.461	-0.352	-0.352	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.013	0.005	7.341	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	85	TYR	0	-0.023	-0.041	9.237	0.060	0.060	0.000	0.000	0.000	0.000
81	A	86	ASN	0	-0.009	-0.010	12.515	0.001	0.001	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.047	0.028	12.361	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.813	0.930	9.458	0.287	0.287	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.042	-0.007	2.717	-2.537	-0.875	1.205	-1.048	-1.819	-0.012
85	A	90	ARG	1	0.803	0.854	7.074	0.405	0.405	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.062	0.034	7.733	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	92	HIS	1	0.767	0.880	9.288	0.319	0.319	0.000	0.000	0.000	0.000
88	A	93	ILE	0	0.011	-0.003	10.933	0.018	0.018	0.000	0.000	0.000	0.000
89	A	94	PHE	0	0.027	0.030	13.818	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	95	LYS	1	0.856	0.910	17.274	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.783	-0.858	19.786	0.067	0.067	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.025	-0.001	14.692	0.017	0.017	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.033	0.001	17.745	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.006	0.015	18.446	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	100	THR	0	0.058	0.009	17.627	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	THR	0	0.001	0.016	15.099	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	102	GLU	-1	-0.808	-0.882	13.880	0.245	0.245	0.000	0.000	0.000	0.000
98	A	103	ARG	1	0.839	0.892	12.721	0.022	0.022	0.000	0.000	0.000	0.000
99	A	104	ASN	0	0.033	0.014	12.253	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.781	-0.853	10.009	0.308	0.308	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.024	-0.021	8.191	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.037	-0.009	7.248	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	108	THR	0	-0.071	-0.049	6.701	-0.177	-0.177	0.000	0.000	0.000	0.000
104	A	109	THR	0	-0.013	-0.028	3.783	-0.380	-0.075	0.001	-0.043	-0.262	0.000
105	A	110	LEU	0	-0.035	-0.018	2.628	-5.312	-2.590	1.153	-1.460	-2.415	-0.017
106	A	112	PRO	0	0.068	0.048	2.142	-0.011	-0.129	2.327	-0.618	-1.591	0.002
107	A	113	ASN	0	0.015	-0.004	5.135	0.211	0.234	-0.001	-0.005	-0.016	0.000
108	A	114	PRO	0	0.052	0.022	7.311	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	115	SER	0	0.052	0.038	10.402	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	116	SER	0	-0.046	-0.029	8.071	0.012	0.012	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.868	0.932	7.312	0.315	0.315	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.013	-0.015	9.182	0.067	0.067	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.039	0.021	10.673	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.847	0.928	12.868	0.172	0.172	0.000	0.000	0.000	0.000
115	A	121	ASN	0	0.003	0.003	15.043	0.001	0.001	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.022	0.032	14.257	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	123	ASN	0	0.000	0.003	18.193	0.017	0.017	0.000	0.000	0.000	0.000
118	A	124	TYR	0	-0.079	-0.084	19.399	0.010	0.010	0.000	0.000	0.000	0.000
119	A	125	ASP	-1	-0.796	-0.878	20.543	0.020	0.020	0.000	0.000	0.000	0.000
120	A	126	SER	0	-0.044	-0.045	17.946	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.024	-0.017	19.602	0.011	0.011	0.000	0.000	0.000	0.000
122	A	128	TYR	0	0.018	-0.030	22.383	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	129	PRO	0	0.061	0.029	24.843	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.005	0.007	24.052	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.000	-0.003	19.849	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.779	-0.902	23.895	0.018	0.018	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.931	0.967	27.277	0.000	0.000	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.816	0.902	23.820	0.027	0.027	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.046	-0.007	24.298	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	136	GLY	0	0.005	0.017	26.827	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.769	0.849	27.540	0.018	0.018	0.000	0.000	0.000	0.000
132	A	138	PRO	0	0.047	0.035	29.220	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.735	0.828	25.340	-0.050	-0.050	0.000	0.000	0.000	0.000
134	A	140	SER	0	0.006	-0.001	27.962	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	141	GLN	0	-0.007	-0.006	30.514	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.023	0.000	24.735	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	143	GLN	0	-0.022	-0.010	26.977	0.006	0.006	0.000	0.000	0.000	0.000
138	A	144	LEU	0	0.023	0.015	22.353	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	145	GLY	0	0.071	0.003	22.750	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.003	0.007	19.438	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	147	GLN	0	0.047	0.004	20.321	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	148	ILE	0	-0.024	0.010	21.976	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	149	LEU	0	0.038	0.013	15.610	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	150	ASN	0	0.032	0.014	17.048	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.019	-0.026	17.810	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	152	GLY	0	-0.042	-0.009	18.028	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.029	0.014	12.515	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.007	-0.002	15.092	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	155	LYS	1	0.865	0.936	17.558	0.098	0.098	0.000	0.000	0.000	0.000
150	A	156	ILE	0	-0.022	-0.005	13.634	0.009	0.009	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.011	-0.019	8.793	0.019	0.019	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.015	0.019	12.953	0.023	0.023	0.000	0.000	0.000	0.000
153	A	159	VAL	0	0.003	0.011	14.562	0.019	0.019	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.824	-0.883	16.850	-0.175	-0.175	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.028	-0.017	18.458	0.008	0.008	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.076	0.034	16.157	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	THR	0	-0.006	0.014	21.479	0.011	0.011	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.815	-0.923	21.695	-0.051	-0.051	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.882	0.946	22.136	0.039	0.039	0.000	0.000	0.000	0.000
160	A	166	THR	0	0.011	-0.017	20.415	0.009	0.009	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.765	-0.840	16.107	-0.125	-0.125	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.028	0.007	18.418	0.008	0.008	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.789	-0.878	20.764	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	170	PHE	0	0.000	0.000	12.822	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	LEU	0	-0.008	-0.011	14.380	0.012	0.012	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.010	0.005	17.544	0.022	0.022	0.000	0.000	0.000	0.000
167	A	173	VAL	0	0.023	0.011	19.524	0.014	0.014	0.000	0.000	0.000	0.000
168	A	174	ALA	0	-0.005	-0.007	14.508	0.012	0.012	0.000	0.000	0.000	0.000
169	A	175	ILE	0	-0.008	-0.010	16.542	0.028	0.028	0.000	0.000	0.000	0.000
170	A	176	GLN	0	-0.007	-0.036	17.796	0.012	0.012	0.000	0.000	0.000	0.000
171	A	177	MET	0	-0.018	0.004	18.521	0.004	0.004	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.009	0.005	13.203	0.006	0.006	0.000	0.000	0.000	0.000
173	A	179	SER	0	-0.001	-0.008	15.999	0.023	0.023	0.000	0.000	0.000	0.000
174	A	180	GLU	-1	-0.775	-0.842	17.385	0.133	0.133	0.000	0.000	0.000	0.000
175	A	181	ALA	0	-0.025	-0.008	19.485	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	182	ALA	0	0.021	0.001	17.093	0.004	0.004	0.000	0.000	0.000	0.000
177	A	183	ARG	1	0.783	0.865	19.193	-0.162	-0.162	0.000	0.000	0.000	0.000
178	A	184	PHE	0	0.000	0.007	21.642	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.923	0.946	22.626	-0.133	-0.133	0.000	0.000	0.000	0.000
180	A	186	TYR	0	0.034	0.019	25.821	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	187	ILE	0	0.012	0.012	23.121	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.755	-0.847	21.695	0.103	0.103	0.000	0.000	0.000	0.000
183	A	189	ASN	0	0.022	-0.007	23.848	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	190	GLN	0	-0.003	0.023	27.439	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	191	VAL	0	0.019	0.016	21.554	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.795	0.881	23.901	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.035	-0.029	26.069	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	194	ASN	0	-0.042	-0.026	27.888	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	195	PHE	0	-0.004	0.016	20.584	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	196	ASN	0	0.018	-0.002	25.149	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	197	ARG	1	0.858	0.943	27.616	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.029	0.023	27.107	0.001	0.001	0.000	0.000	0.000	0.000
193	A	199	PHE	0	-0.010	-0.018	25.234	0.003	0.003	0.000	0.000	0.000	0.000
194	A	200	TYR	0	0.037	0.026	28.002	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	PRO	0	-0.018	0.000	27.117	0.003	0.003	0.000	0.000	0.000	0.000
196	A	202	ASN	0	0.047	0.009	29.085	0.002	0.002	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.059	0.019	31.733	0.004	0.004	0.000	0.000	0.000	0.000
198	A	204	LYS	1	0.811	0.916	32.114	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.030	-0.016	27.448	0.006	0.006	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.031	0.030	28.305	0.006	0.006	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.004	-0.003	29.938	0.006	0.006	0.000	0.000	0.000	0.000
202	A	208	LEU	0	0.016	0.016	28.167	0.003	0.003	0.000	0.000	0.000	0.000
203	A	209	GLU	-1	-0.793	-0.879	24.749	0.068	0.068	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.822	-0.889	26.945	0.063	0.063	0.000	0.000	0.000	0.000
205	A	211	SER	0	-0.049	-0.024	29.573	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	212	TRP	0	0.017	0.017	20.916	0.005	0.005	0.000	0.000	0.000	0.000
207	A	213	GLY	0	0.004	0.007	27.675	0.008	0.008	0.000	0.000	0.000	0.000
208	A	214	LYS	1	0.912	0.961	28.790	-0.062	-0.062	0.000	0.000	0.000	0.000
209	A	215	ILE	0	0.035	0.016	29.920	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	216	SER	0	-0.004	-0.012	27.168	0.005	0.005	0.000	0.000	0.000	0.000
211	A	217	THR	0	-0.026	-0.018	29.458	0.003	0.003	0.000	0.000	0.000	0.000
212	A	218	ALA	0	-0.002	0.003	32.121	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	219	ILE	0	0.016	-0.003	30.750	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	220	HIS	0	-0.038	-0.034	30.639	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	221	ASN	0	-0.039	-0.036	32.837	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	222	ALA	0	0.006	0.019	36.253	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.899	0.972	38.168	-0.072	-0.072	0.000	0.000	0.000	0.000
218	A	224	ASN	0	-0.011	-0.013	41.018	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.058	0.031	39.085	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	226	ALA	0	0.014	0.014	39.709	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	LEU	0	-0.023	-0.012	37.038	0.004	0.004	0.000	0.000	0.000	0.000
222	A	228	THR	0	-0.031	-0.019	39.730	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	229	SER	0	0.000	-0.004	40.897	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	230	PRO	0	-0.017	0.003	40.703	0.003	0.003	0.000	0.000	0.000	0.000
225	A	231	LEU	0	0.004	0.006	34.785	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.793	-0.880	39.293	0.039	0.039	0.000	0.000	0.000	0.000
227	A	233	LEU	0	-0.011	-0.005	33.697	0.003	0.003	0.000	0.000	0.000	0.000
228	A	234	LYS	1	0.941	0.972	36.261	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	235	ASN	0	0.001	-0.020	36.000	0.003	0.003	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.016	0.007	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	237	ASN	0	0.019	0.023	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	238	GLY	0	0.035	0.019	38.523	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	239	SER	0	-0.012	-0.010	39.508	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	LYS	1	0.785	0.873	40.892	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	241	TRP	0	0.010	-0.003	34.257	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	242	ILE	0	-0.003	-0.003	40.287	0.002	0.002	0.000	0.000	0.000	0.000
237	A	243	VAL	0	-0.031	0.010	36.382	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	LEU	0	-0.002	-0.026	39.747	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ARG	1	0.842	0.892	40.182	-0.053	-0.053	0.000	0.000	0.000	0.000
240	A	246	VAL	0	0.019	-0.003	34.945	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	ASP	-1	-0.808	-0.899	35.589	0.065	0.065	0.000	0.000	0.000	0.000
242	A	248	ASP	-1	-0.785	-0.855	37.666	0.053	0.053	0.000	0.000	0.000	0.000
243	A	249	ILE	0	-0.084	-0.058	32.354	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	250	GLU	-1	-0.913	-0.964	31.505	0.094	0.094	0.000	0.000	0.000	0.000
245	A	251	PRO	0	0.054	0.040	30.464	0.007	0.007	0.000	0.000	0.000	0.000
246	A	252	ASP	-1	-0.844	-0.911	29.872	0.066	0.066	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.020	-0.021	26.316	0.005	0.005	0.000	0.000	0.000	0.000
248	A	254	GLY	0	-0.036	-0.010	23.227	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	255	LEU	0	-0.066	-0.032	18.385	0.021	0.021	0.000	0.000	0.000	0.000
250	A	256	LEU	0	0.042	0.033	22.742	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.887	0.934	23.252	-0.134	-0.134	0.000	0.000	0.000	0.000
252	A	258	TYR	0	-0.022	-0.024	22.577	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	259	VAL	0	0.016	-0.001	24.479	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.017	0.002	28.143	0.011	0.011	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.060	0.022	29.396	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	262	THR	0	-0.011	0.003	31.708	0.009	0.009	0.000	0.000	0.000	0.000
257	A	264	GLN	0	0.061	0.021	34.538	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	265	ALA	0	0.050	0.034	32.098	0.002	0.002	0.000	0.000	0.000	0.000
259	A	266	THR	0	-0.001	0.013	32.213	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)