FMO DATABASE

FMODB ID: 7GJ3K

Calculation Name: 4AXZ-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AXZ

Chain ID: A

ChEMBL ID:

UniProt ID: O50962

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2653648.166955
FMO2-HF: Nuclear repulsion	2564708.625391
FMO2-HF: Total energy	-88939.541565
FMO2-MP2: Total energy	-89201.714477

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:71:ACE )

Summations of interaction energy for fragment #1(A:71:ACE )

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.
0.87	2.629	-0.005	-0.811	-0.944	-0.002

Interaction energy analysis for fragmet #1(A:71:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.002

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	73	GLU	-1	-0.822	-0.914	3.849	-0.164	1.471	-0.005	-0.790	-0.841	-0.002
4	A	74	LYS	1	0.949	0.970	4.448	0.337	0.461	0.000	-0.021	-0.103	0.000
5	A	75	GLU	-1	-0.891	-0.939	6.166	-1.128	-1.128	0.000	0.000	0.000	0.000
6	A	76	LYS	1	0.974	0.988	7.838	0.719	0.719	0.000	0.000	0.000	0.000
7	A	77	ILE	0	0.000	-0.009	9.514	0.147	0.147	0.000	0.000	0.000	0.000
8	A	78	ILE	0	0.022	0.006	10.697	0.084	0.084	0.000	0.000	0.000	0.000
9	A	79	LYS	1	0.911	0.954	11.898	0.627	0.627	0.000	0.000	0.000	0.000
10	A	80	LYS	1	0.964	0.980	13.715	0.372	0.372	0.000	0.000	0.000	0.000
11	A	81	ILE	0	0.028	0.033	14.538	0.034	0.034	0.000	0.000	0.000	0.000
12	A	82	ALA	0	-0.012	-0.005	16.702	0.029	0.029	0.000	0.000	0.000	0.000
13	A	83	GLN	0	-0.039	-0.021	18.343	0.000	0.000	0.000	0.000	0.000	0.000
14	A	84	GLU	-1	-0.854	-0.932	19.901	-0.125	-0.125	0.000	0.000	0.000	0.000
15	A	85	PHE	0	-0.045	-0.019	20.213	0.015	0.015	0.000	0.000	0.000	0.000
16	A	86	ASP	-1	-0.870	-0.932	22.779	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	87	GLU	-1	-0.932	-0.982	24.084	-0.135	-0.135	0.000	0.000	0.000	0.000
18	A	88	ASN	0	-0.027	-0.029	24.677	0.016	0.016	0.000	0.000	0.000	0.000
19	A	89	GLU	-1	-0.878	-0.932	27.280	-0.097	-0.097	0.000	0.000	0.000	0.000
20	A	90	LYS	1	0.921	0.968	27.888	0.126	0.126	0.000	0.000	0.000	0.000
21	A	91	LEU	0	-0.039	-0.022	29.005	0.008	0.008	0.000	0.000	0.000	0.000
22	A	92	ILE	0	0.028	0.021	31.171	0.007	0.007	0.000	0.000	0.000	0.000
23	A	93	ASN	0	-0.036	-0.033	32.444	0.009	0.009	0.000	0.000	0.000	0.000
24	A	94	LYS	1	0.869	0.953	34.477	0.072	0.072	0.000	0.000	0.000	0.000
25	A	95	ILE	0	0.018	0.013	36.236	0.004	0.004	0.000	0.000	0.000	0.000
26	A	96	GLY	0	0.012	0.013	37.533	0.003	0.003	0.000	0.000	0.000	0.000
27	A	97	PRO	0	0.014	-0.005	38.294	0.003	0.003	0.000	0.000	0.000	0.000
28	A	98	ASN	0	-0.011	-0.007	41.464	0.000	0.000	0.000	0.000	0.000	0.000
29	A	99	ILE	0	0.034	0.025	39.025	0.003	0.003	0.000	0.000	0.000	0.000
30	A	100	GLU	-1	-0.934	-0.954	41.963	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	101	MET	0	0.026	0.020	43.737	0.002	0.002	0.000	0.000	0.000	0.000
32	A	102	PHE	0	-0.011	-0.028	45.121	0.002	0.002	0.000	0.000	0.000	0.000
33	A	103	ALA	0	0.050	0.026	45.097	0.002	0.002	0.000	0.000	0.000	0.000
34	A	104	GLN	0	-0.009	0.001	47.156	0.001	0.001	0.000	0.000	0.000	0.000
35	A	105	THR	0	-0.028	-0.013	49.608	0.002	0.002	0.000	0.000	0.000	0.000
36	A	106	ILE	0	0.008	0.005	48.245	0.001	0.001	0.000	0.000	0.000	0.000
37	A	107	ASN	0	-0.047	-0.024	50.851	0.002	0.002	0.000	0.000	0.000	0.000
38	A	108	THR	0	0.010	-0.013	52.653	0.001	0.001	0.000	0.000	0.000	0.000
39	A	109	ASP	-1	-0.810	-0.895	55.251	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	110	ILE	0	-0.117	-0.056	52.877	0.001	0.001	0.000	0.000	0.000	0.000
41	A	111	GLN	0	-0.050	-0.015	55.137	0.002	0.002	0.000	0.000	0.000	0.000
42	A	112	LYS	1	0.875	0.966	58.810	0.023	0.023	0.000	0.000	0.000	0.000
43	A	113	ILE	0	-0.015	-0.003	61.626	0.000	0.000	0.000	0.000	0.000	0.000
44	A	114	GLU	-1	-0.767	-0.818	64.922	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	115	PRO	0	0.030	0.026	66.182	0.001	0.001	0.000	0.000	0.000	0.000
46	A	116	ASN	0	0.031	-0.010	69.762	0.000	0.000	0.000	0.000	0.000	0.000
47	A	117	ASP	-1	-0.900	-0.945	72.036	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	118	GLN	0	-0.063	-0.033	68.413	0.000	0.000	0.000	0.000	0.000	0.000
49	A	119	PHE	0	0.037	0.011	65.174	0.000	0.000	0.000	0.000	0.000	0.000
50	A	120	GLY	0	-0.004	-0.016	69.782	0.000	0.000	0.000	0.000	0.000	0.000
51	A	121	ILE	0	0.000	0.011	65.947	0.000	0.000	0.000	0.000	0.000	0.000
52	A	122	ASN	0	0.015	0.021	69.776	0.000	0.000	0.000	0.000	0.000	0.000
53	A	123	LYS	1	1.026	0.992	72.407	0.010	0.010	0.000	0.000	0.000	0.000
54	A	124	THR	0	-0.123	-0.080	74.929	0.000	0.000	0.000	0.000	0.000	0.000
55	A	125	LEU	0	-0.021	0.007	74.590	0.000	0.000	0.000	0.000	0.000	0.000
56	A	126	PHE	0	-0.010	0.007	70.905	0.000	0.000	0.000	0.000	0.000	0.000
57	A	127	THR	0	-0.045	-0.027	74.149	0.000	0.000	0.000	0.000	0.000	0.000
58	A	128	GLU	-1	-0.904	-0.968	73.197	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	129	LYS	1	0.881	0.929	72.466	0.009	0.009	0.000	0.000	0.000	0.000
60	A	130	LYS	1	0.902	0.973	72.847	0.009	0.009	0.000	0.000	0.000	0.000
61	A	131	ASP	-1	-0.732	-0.884	66.942	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	132	ASN	0	0.013	0.004	65.187	0.000	0.000	0.000	0.000	0.000	0.000
63	A	133	ASN	0	-0.001	0.010	62.324	0.000	0.000	0.000	0.000	0.000	0.000
64	A	134	ILE	0	-0.012	-0.007	64.549	0.000	0.000	0.000	0.000	0.000	0.000
65	A	135	ASP	-1	-0.806	-0.901	67.517	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	136	PHE	0	-0.095	-0.050	61.750	0.000	0.000	0.000	0.000	0.000	0.000
67	A	137	MET	0	-0.017	0.016	62.834	0.000	0.000	0.000	0.000	0.000	0.000
68	A	138	LEU	0	-0.029	-0.005	65.061	0.000	0.000	0.000	0.000	0.000	0.000
69	A	139	LYS	1	0.889	0.953	64.825	0.012	0.012	0.000	0.000	0.000	0.000
70	A	140	ASP	-1	-0.884	-0.948	60.667	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	141	ASN	0	0.060	0.015	62.689	0.000	0.000	0.000	0.000	0.000	0.000
72	A	142	ARG	1	0.954	0.985	57.280	0.016	0.016	0.000	0.000	0.000	0.000
73	A	143	LEU	0	-0.010	0.012	57.570	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	144	ARG	1	0.828	0.884	59.724	0.014	0.014	0.000	0.000	0.000	0.000
75	A	145	ARG	1	0.804	0.886	53.507	0.022	0.022	0.000	0.000	0.000	0.000
76	A	146	LEU	0	-0.021	-0.005	53.378	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	147	PHE	0	0.033	0.014	56.937	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	148	TYR	0	-0.037	-0.048	59.382	0.000	0.000	0.000	0.000	0.000	0.000
79	A	149	SER	0	0.028	-0.016	54.805	0.000	0.000	0.000	0.000	0.000	0.000
80	A	150	SER	0	-0.071	-0.033	55.106	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	151	LEU	0	-0.028	-0.016	56.182	0.000	0.000	0.000	0.000	0.000	0.000
82	A	152	ASN	0	-0.019	-0.004	54.640	0.000	0.000	0.000	0.000	0.000	0.000
83	A	153	TYR	0	-0.003	-0.008	57.129	0.000	0.000	0.000	0.000	0.000	0.000
84	A	154	ASP	-1	-0.857	-0.915	60.002	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	155	GLU	-1	-0.884	-0.958	62.336	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	156	ASN	0	-0.008	-0.007	65.583	0.001	0.001	0.000	0.000	0.000	0.000
87	A	157	LYS	1	0.822	0.906	60.589	0.022	0.022	0.000	0.000	0.000	0.000
88	A	158	ILE	0	-0.012	0.013	61.910	0.001	0.001	0.000	0.000	0.000	0.000
89	A	159	LYS	1	0.961	0.992	65.739	0.015	0.015	0.000	0.000	0.000	0.000
90	A	160	LYS	1	0.852	0.913	68.826	0.017	0.017	0.000	0.000	0.000	0.000
91	A	161	LEU	0	0.031	0.011	64.218	0.001	0.001	0.000	0.000	0.000	0.000
92	A	162	ALA	0	0.005	0.007	68.294	0.001	0.001	0.000	0.000	0.000	0.000
93	A	163	THR	0	-0.045	-0.030	69.870	0.001	0.001	0.000	0.000	0.000	0.000
94	A	164	ILE	0	-0.023	-0.012	70.111	0.000	0.000	0.000	0.000	0.000	0.000
95	A	165	LEU	0	0.012	-0.005	66.742	0.000	0.000	0.000	0.000	0.000	0.000
96	A	166	ALA	0	0.001	0.022	71.462	0.000	0.000	0.000	0.000	0.000	0.000
97	A	167	GLN	0	-0.022	-0.003	74.410	0.001	0.001	0.000	0.000	0.000	0.000
98	A	168	THR	0	-0.071	-0.037	72.006	0.000	0.000	0.000	0.000	0.000	0.000
99	A	169	SER	0	-0.011	-0.013	75.372	0.000	0.000	0.000	0.000	0.000	0.000
100	A	170	SER	0	-0.016	-0.041	75.697	0.000	0.000	0.000	0.000	0.000	0.000
101	A	171	SER	0	-0.029	-0.024	77.782	0.000	0.000	0.000	0.000	0.000	0.000
102	A	172	ASN	0	0.026	0.013	74.433	0.000	0.000	0.000	0.000	0.000	0.000
103	A	173	ASP	-1	-0.832	-0.921	75.222	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	174	TYR	0	-0.089	-0.075	66.499	0.000	0.000	0.000	0.000	0.000	0.000
105	A	175	HIS	0	0.050	0.052	70.766	0.000	0.000	0.000	0.000	0.000	0.000
106	A	176	TYR	0	0.029	0.008	70.712	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	177	THR	0	0.028	0.020	66.581	0.000	0.000	0.000	0.000	0.000	0.000
108	A	178	LEU	0	-0.020	-0.002	65.652	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	179	ILE	0	-0.018	-0.009	65.923	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	180	GLY	0	0.038	0.011	65.604	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	181	LEU	0	-0.018	-0.015	61.142	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	182	ILE	0	0.016	0.043	61.101	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	183	PHE	0	0.026	-0.001	61.188	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	184	TRP	0	0.016	-0.007	56.103	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	185	THR	0	-0.043	-0.056	56.436	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	186	GLY	0	0.053	0.025	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	187	PHE	0	-0.022	-0.030	55.949	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	188	LYS	1	0.835	0.933	53.417	0.018	0.018	0.000	0.000	0.000	0.000
119	A	189	ILE	0	0.012	0.011	51.063	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	190	GLN	0	-0.018	-0.011	50.705	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	191	GLU	-1	-0.845	-0.924	50.524	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	192	ALA	0	0.004	0.006	47.394	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	193	PHE	0	-0.017	-0.019	46.347	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	194	GLU	-1	-0.715	-0.842	46.158	-0.027	-0.027	0.000	0.000	0.000	0.000
125	A	195	SER	0	-0.020	0.000	45.209	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	196	ALA	0	0.024	0.012	42.119	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	197	VAL	0	-0.044	-0.021	41.582	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	198	ASN	0	-0.065	-0.045	42.399	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	ILE	0	-0.007	0.010	38.321	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	200	LEU	0	-0.023	0.003	36.205	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	201	THR	0	0.053	0.046	37.563	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	202	LYS	1	0.974	0.965	36.369	0.046	0.046	0.000	0.000	0.000	0.000
133	A	203	ASP	-1	-0.912	-0.948	33.850	-0.057	-0.057	0.000	0.000	0.000	0.000
134	A	204	GLU	-1	-0.824	-0.915	32.630	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	205	GLN	0	-0.069	-0.054	32.348	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	206	LYS	1	0.949	0.962	29.724	0.073	0.073	0.000	0.000	0.000	0.000
137	A	207	ARG	1	0.859	0.937	28.337	0.047	0.047	0.000	0.000	0.000	0.000
138	A	208	LEU	0	-0.048	-0.017	27.567	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	209	ILE	0	-0.023	-0.015	25.966	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	210	PHE	0	-0.032	-0.018	23.178	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	211	ASN	0	-0.045	-0.014	22.729	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	212	PHE	0	-0.040	0.001	24.032	0.006	0.006	0.000	0.000	0.000	0.000
143	A	213	ARG	1	0.991	0.998	22.896	0.068	0.068	0.000	0.000	0.000	0.000
144	A	214	THR	0	0.070	0.017	23.903	0.007	0.007	0.000	0.000	0.000	0.000
145	A	215	LYS	1	0.792	0.895	25.878	0.069	0.069	0.000	0.000	0.000	0.000
146	A	216	THR	0	0.009	0.004	27.584	0.004	0.004	0.000	0.000	0.000	0.000
147	A	217	VAL	0	0.027	0.029	27.729	0.006	0.006	0.000	0.000	0.000	0.000
148	A	218	LYS	1	0.934	0.974	29.998	0.074	0.074	0.000	0.000	0.000	0.000
149	A	219	GLU	-1	-0.896	-0.948	31.938	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	220	ILE	0	0.019	0.011	32.066	0.004	0.004	0.000	0.000	0.000	0.000
151	A	221	GLN	0	-0.007	0.001	34.312	0.000	0.000	0.000	0.000	0.000	0.000
152	A	222	GLU	-1	-0.909	-0.963	35.792	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	223	ASN	0	-0.043	-0.033	37.387	0.006	0.006	0.000	0.000	0.000	0.000
154	A	224	PHE	0	0.028	0.007	38.934	0.003	0.003	0.000	0.000	0.000	0.000
155	A	225	GLU	-1	-0.884	-0.959	39.692	-0.050	-0.050	0.000	0.000	0.000	0.000
156	A	226	LYS	1	0.920	0.953	41.238	0.040	0.040	0.000	0.000	0.000	0.000
157	A	227	LEU	0	0.002	0.018	43.590	0.002	0.002	0.000	0.000	0.000	0.000
158	A	228	MET	0	-0.034	-0.009	44.081	0.001	0.001	0.000	0.000	0.000	0.000
159	A	229	GLN	0	-0.032	-0.011	46.454	0.001	0.001	0.000	0.000	0.000	0.000
160	A	230	GLU	-1	-0.899	-0.960	47.797	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	231	ARG	1	0.843	0.907	49.707	0.030	0.030	0.000	0.000	0.000	0.000
162	A	232	ASN	0	0.002	-0.012	50.358	0.002	0.002	0.000	0.000	0.000	0.000
163	A	233	SER	0	-0.074	-0.040	51.732	0.001	0.001	0.000	0.000	0.000	0.000
164	A	234	TRP	0	0.031	0.020	54.103	0.001	0.001	0.000	0.000	0.000	0.000
165	A	235	ILE	0	-0.013	-0.008	54.827	0.001	0.001	0.000	0.000	0.000	0.000
166	A	236	LYS	1	0.933	0.968	54.069	0.028	0.028	0.000	0.000	0.000	0.000
167	A	237	ILE	0	0.019	0.030	57.364	0.001	0.001	0.000	0.000	0.000	0.000
168	A	238	VAL	0	0.013	0.011	60.434	0.001	0.001	0.000	0.000	0.000	0.000
169	A	239	ASP	-1	-0.839	-0.907	60.804	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	240	ASN	0	-0.048	-0.027	61.154	0.001	0.001	0.000	0.000	0.000	0.000
171	A	241	ILE	0	0.008	0.014	64.010	0.001	0.001	0.000	0.000	0.000	0.000
172	A	242	ILE	0	-0.037	-0.025	65.464	0.001	0.001	0.000	0.000	0.000	0.000
173	A	243	GLY	0	0.035	0.021	67.210	0.000	0.000	0.000	0.000	0.000	0.000
174	A	244	GLU	-1	-0.849	-0.864	68.124	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	245	TYR	0	-0.013	-0.001	70.803	0.001	0.001	0.000	0.000	0.000	0.000
176	A	246	ASP	-1	-0.868	-0.940	70.835	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	247	LYS	1	0.892	0.938	68.874	0.016	0.016	0.000	0.000	0.000	0.000
178	A	248	ASN	0	-0.010	0.003	74.152	0.000	0.000	0.000	0.000	0.000	0.000
179	A	249	THR	0	0.008	-0.012	71.937	0.000	0.000	0.000	0.000	0.000	0.000
180	A	250	GLY	0	-0.003	-0.006	75.181	0.000	0.000	0.000	0.000	0.000	0.000
181	A	251	GLY	0	-0.016	-0.012	78.070	0.000	0.000	0.000	0.000	0.000	0.000
182	A	252	CYS	0	-0.041	-0.005	74.125	0.000	0.000	0.000	0.000	0.000	0.000
183	A	253	LYS	1	0.918	0.961	76.549	0.013	0.013	0.000	0.000	0.000	0.000
184	A	254	ALA	0	-0.044	-0.007	78.986	0.000	0.000	0.000	0.000	0.000	0.000
185	A	255	ASP	-1	-0.845	-0.930	80.442	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	256	GLY	0	0.099	0.048	77.929	0.000	0.000	0.000	0.000	0.000	0.000
187	A	257	LYS	1	0.874	0.919	76.910	0.009	0.009	0.000	0.000	0.000	0.000
188	A	258	ILE	0	-0.024	0.007	76.778	0.000	0.000	0.000	0.000	0.000	0.000
189	A	259	LEU	0	0.007	0.002	72.912	0.000	0.000	0.000	0.000	0.000	0.000
190	A	260	GLY	0	0.030	0.008	72.641	0.000	0.000	0.000	0.000	0.000	0.000
191	A	261	GLU	-1	-0.837	-0.876	71.677	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	262	VAL	0	-0.028	-0.012	70.841	0.000	0.000	0.000	0.000	0.000	0.000
193	A	263	ILE	0	-0.016	-0.008	67.184	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	264	ARG	1	0.843	0.884	67.252	0.011	0.011	0.000	0.000	0.000	0.000
195	A	265	VAL	0	-0.020	-0.006	66.920	0.000	0.000	0.000	0.000	0.000	0.000
196	A	266	GLY	0	0.009	0.030	66.660	0.000	0.000	0.000	0.000	0.000	0.000
197	A	267	TYR	0	-0.044	-0.098	62.666	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	268	GLU	-1	-0.808	-0.860	62.329	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	269	HIS	1	0.777	0.859	60.713	0.016	0.016	0.000	0.000	0.000	0.000
200	A	270	GLU	-1	-0.940	-0.971	58.136	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	271	LEU	0	-0.093	-0.024	57.404	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	272	ASP	-1	-0.817	-0.933	52.791	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	273	SER	0	0.000	0.000	52.967	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	274	ASN	0	-0.011	-0.007	51.320	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	275	LYS	1	0.990	1.003	47.173	0.026	0.026	0.000	0.000	0.000	0.000
206	A	276	SER	0	-0.005	0.003	47.070	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	277	MET	0	0.036	0.007	46.547	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	278	GLN	0	-0.056	-0.028	42.410	0.001	0.001	0.000	0.000	0.000	0.000
209	A	279	ILE	0	-0.036	-0.021	41.982	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	280	LEU	0	0.007	0.018	41.596	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	281	ASN	0	0.052	0.034	41.271	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	282	ASN	0	-0.022	-0.018	38.538	0.001	0.001	0.000	0.000	0.000	0.000
213	A	283	ILE	0	-0.026	-0.004	37.126	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	284	GLU	-1	-0.872	-0.957	36.709	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	285	THR	0	-0.122	-0.061	36.617	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	286	PRO	0	0.005	0.000	32.193	0.000	0.000	0.000	0.000	0.000	0.000
217	A	287	LEU	0	0.054	0.023	31.760	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	288	LYS	1	0.939	0.977	33.267	0.026	0.026	0.000	0.000	0.000	0.000
219	A	289	THR	0	-0.058	-0.016	27.839	0.004	0.004	0.000	0.000	0.000	0.000
220	A	290	NME	0	-0.034	-0.007	29.494	-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:71:ACE )