FMO DATABASE

FMODB ID: K3NZ3

Calculation Name: 4AXZ-A-Xray372

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: 2023-06-20

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2649325.839776
FMO2-HF: Nuclear repulsion	2560555.56089
FMO2-HF: Total energy	-88770.278886
FMO2-MP2: Total energy	-89031.943238

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:72:ASN)

Summations of interaction energy for fragment #1(A:72:ASN)

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.
-18.93	-15.432	3.314	-2.559	-4.253	-0.002

Interaction energy analysis for fragmet #1(A:72:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.018

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	74	LYS	1	0.939	0.967	2.788	-9.610	-7.571	0.510	-0.842	-1.707	0.000
4	A	75	GLU	-1	-0.822	-0.894	2.111	-11.292	-10.235	2.800	-1.625	-2.232	-0.002
5	A	76	LYS	1	0.881	0.923	3.620	-1.537	-1.135	0.004	-0.092	-0.314	0.000
6	A	77	ILE	0	-0.003	-0.008	5.514	0.218	0.218	0.000	0.000	0.000	0.000
7	A	78	ILE	0	0.008	-0.001	6.761	-0.069	-0.069	0.000	0.000	0.000	0.000
8	A	79	LYS	1	0.841	0.912	6.737	3.166	3.166	0.000	0.000	0.000	0.000
9	A	80	LYS	1	0.975	0.983	9.501	0.523	0.523	0.000	0.000	0.000	0.000
10	A	81	ILE	0	0.024	0.031	10.963	0.080	0.080	0.000	0.000	0.000	0.000
11	A	82	ALA	0	-0.001	0.001	12.587	0.030	0.030	0.000	0.000	0.000	0.000
12	A	83	GLN	0	-0.062	-0.037	13.795	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	84	GLU	-1	-0.837	-0.913	15.638	0.066	0.066	0.000	0.000	0.000	0.000
14	A	85	PHE	0	-0.044	-0.021	16.562	0.033	0.033	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.836	-0.918	18.226	-0.407	-0.407	0.000	0.000	0.000	0.000
16	A	87	GLU	-1	-0.865	-0.925	19.023	-0.332	-0.332	0.000	0.000	0.000	0.000
17	A	88	ASN	0	-0.020	-0.020	21.064	0.015	0.015	0.000	0.000	0.000	0.000
18	A	89	GLU	-1	-0.832	-0.914	23.049	-0.216	-0.216	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.783	0.884	22.350	0.337	0.337	0.000	0.000	0.000	0.000
20	A	91	LEU	0	-0.030	-0.015	24.834	0.015	0.015	0.000	0.000	0.000	0.000
21	A	92	ILE	0	0.019	0.008	27.310	0.015	0.015	0.000	0.000	0.000	0.000
22	A	93	ASN	0	-0.032	-0.025	27.981	0.027	0.027	0.000	0.000	0.000	0.000
23	A	94	LYS	1	0.763	0.897	30.162	0.107	0.107	0.000	0.000	0.000	0.000
24	A	95	ILE	0	-0.021	-0.009	32.287	0.008	0.008	0.000	0.000	0.000	0.000
25	A	96	GLY	0	0.023	0.018	33.457	0.009	0.009	0.000	0.000	0.000	0.000
26	A	97	PRO	0	0.014	-0.003	34.172	0.008	0.008	0.000	0.000	0.000	0.000
27	A	98	ASN	0	-0.010	-0.007	37.352	0.001	0.001	0.000	0.000	0.000	0.000
28	A	99	ILE	0	0.029	0.021	35.242	0.006	0.006	0.000	0.000	0.000	0.000
29	A	100	GLU	-1	-0.908	-0.930	37.777	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	101	MET	0	0.029	0.017	39.894	0.003	0.003	0.000	0.000	0.000	0.000
31	A	102	PHE	0	-0.002	-0.011	41.074	0.004	0.004	0.000	0.000	0.000	0.000
32	A	103	ALA	0	0.045	0.023	41.437	0.005	0.005	0.000	0.000	0.000	0.000
33	A	104	GLN	0	-0.005	0.003	43.499	0.001	0.001	0.000	0.000	0.000	0.000
34	A	105	THR	0	-0.027	-0.019	45.880	0.002	0.002	0.000	0.000	0.000	0.000
35	A	106	ILE	0	-0.005	-0.001	44.615	0.002	0.002	0.000	0.000	0.000	0.000
36	A	107	ASN	0	-0.034	-0.014	47.307	0.001	0.001	0.000	0.000	0.000	0.000
37	A	108	THR	0	0.014	-0.013	49.130	0.001	0.001	0.000	0.000	0.000	0.000
38	A	109	ASP	-1	-0.761	-0.854	51.588	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	110	ILE	0	-0.115	-0.054	49.483	0.002	0.002	0.000	0.000	0.000	0.000
40	A	111	GLN	0	-0.071	-0.032	51.784	0.003	0.003	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.833	0.938	55.222	0.017	0.017	0.000	0.000	0.000	0.000
42	A	113	ILE	0	-0.017	-0.002	58.066	0.002	0.002	0.000	0.000	0.000	0.000
43	A	114	GLU	-1	-0.780	-0.834	61.425	0.002	0.002	0.000	0.000	0.000	0.000
44	A	115	PRO	0	0.028	0.027	62.693	0.001	0.001	0.000	0.000	0.000	0.000
45	A	116	ASN	0	0.026	-0.012	66.217	0.001	0.001	0.000	0.000	0.000	0.000
46	A	117	ASP	-1	-0.874	-0.940	68.369	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	118	GLN	0	-0.070	-0.042	64.964	0.001	0.001	0.000	0.000	0.000	0.000
48	A	119	PHE	0	0.025	0.007	61.420	0.000	0.000	0.000	0.000	0.000	0.000
49	A	120	GLY	0	0.011	-0.005	66.167	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	121	ILE	0	-0.007	0.009	62.392	0.001	0.001	0.000	0.000	0.000	0.000
51	A	122	ASN	0	0.011	0.013	66.425	0.002	0.002	0.000	0.000	0.000	0.000
52	A	123	LYS	1	0.900	0.922	69.084	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	124	THR	0	-0.117	-0.066	71.711	0.000	0.000	0.000	0.000	0.000	0.000
54	A	125	LEU	0	-0.025	0.004	71.215	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	126	PHE	0	-0.006	0.008	67.245	0.000	0.000	0.000	0.000	0.000	0.000
56	A	127	THR	0	-0.025	-0.020	70.863	0.001	0.001	0.000	0.000	0.000	0.000
57	A	128	GLU	-1	-0.805	-0.909	70.181	0.014	0.014	0.000	0.000	0.000	0.000
58	A	129	LYS	1	0.892	0.935	69.557	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	130	LYS	1	0.828	0.925	69.917	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	131	ASP	-1	-0.720	-0.880	63.789	0.017	0.017	0.000	0.000	0.000	0.000
61	A	132	ASN	0	-0.011	-0.004	62.476	0.000	0.000	0.000	0.000	0.000	0.000
62	A	133	ASN	0	-0.051	-0.016	59.330	0.002	0.002	0.000	0.000	0.000	0.000
63	A	134	ILE	0	0.007	0.006	61.540	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	135	ASP	-1	-0.804	-0.902	64.403	0.017	0.017	0.000	0.000	0.000	0.000
65	A	136	PHE	0	-0.068	-0.044	59.434	0.001	0.001	0.000	0.000	0.000	0.000
66	A	137	MET	0	-0.004	0.021	59.592	0.000	0.000	0.000	0.000	0.000	0.000
67	A	138	LEU	0	-0.041	-0.008	61.905	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	139	LYS	1	0.876	0.952	62.267	-0.024	-0.024	0.000	0.000	0.000	0.000
69	A	140	ASP	-1	-0.806	-0.894	58.056	0.022	0.022	0.000	0.000	0.000	0.000
70	A	141	ASN	0	0.062	0.019	59.625	0.001	0.001	0.000	0.000	0.000	0.000
71	A	142	ARG	1	0.865	0.931	54.407	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	143	LEU	0	-0.016	0.004	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	144	ARG	1	0.823	0.878	56.543	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	145	ARG	1	0.789	0.858	50.036	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	146	LEU	0	-0.022	-0.007	50.066	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	147	PHE	0	0.037	0.016	53.438	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	148	TYR	0	-0.025	-0.029	55.882	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	149	SER	0	0.028	-0.025	51.215	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	150	SER	0	-0.077	-0.031	51.452	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	151	LEU	0	-0.026	-0.014	52.535	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	152	ASN	0	-0.035	-0.020	50.868	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	153	TYR	0	-0.012	-0.009	53.269	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	154	ASP	-1	-0.830	-0.903	56.207	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	155	GLU	-1	-0.861	-0.953	58.434	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	156	ASN	0	-0.015	-0.007	61.738	0.003	0.003	0.000	0.000	0.000	0.000
86	A	157	LYS	1	0.818	0.896	56.468	0.026	0.026	0.000	0.000	0.000	0.000
87	A	158	ILE	0	-0.015	0.009	58.104	0.002	0.002	0.000	0.000	0.000	0.000
88	A	159	LYS	1	0.961	0.997	61.988	0.010	0.010	0.000	0.000	0.000	0.000
89	A	160	LYS	1	0.803	0.893	64.938	0.020	0.020	0.000	0.000	0.000	0.000
90	A	161	LEU	0	0.039	0.013	60.548	0.001	0.001	0.000	0.000	0.000	0.000
91	A	162	ALA	0	-0.001	0.008	64.572	0.002	0.002	0.000	0.000	0.000	0.000
92	A	163	THR	0	-0.044	-0.049	66.255	0.001	0.001	0.000	0.000	0.000	0.000
93	A	164	ILE	0	-0.013	0.007	66.310	0.001	0.001	0.000	0.000	0.000	0.000
94	A	165	LEU	0	0.016	-0.005	63.197	0.001	0.001	0.000	0.000	0.000	0.000
95	A	166	ALA	0	-0.003	0.017	67.919	0.001	0.001	0.000	0.000	0.000	0.000
96	A	167	GLN	0	-0.029	0.003	70.915	0.000	0.000	0.000	0.000	0.000	0.000
97	A	168	THR	0	-0.069	-0.035	68.513	0.000	0.000	0.000	0.000	0.000	0.000
98	A	169	SER	0	-0.015	-0.014	71.899	0.001	0.001	0.000	0.000	0.000	0.000
99	A	170	SER	0	0.003	-0.031	72.391	0.000	0.000	0.000	0.000	0.000	0.000
100	A	171	SER	0	-0.035	-0.032	74.529	0.000	0.000	0.000	0.000	0.000	0.000
101	A	172	ASN	0	0.028	0.010	71.148	0.000	0.000	0.000	0.000	0.000	0.000
102	A	173	ASP	-1	-0.763	-0.875	72.348	0.011	0.011	0.000	0.000	0.000	0.000
103	A	174	TYR	0	-0.048	-0.041	63.513	0.001	0.001	0.000	0.000	0.000	0.000
104	A	175	HIS	0	0.057	0.061	67.621	0.000	0.000	0.000	0.000	0.000	0.000
105	A	176	TYR	0	0.009	-0.002	67.452	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	177	THR	0	0.028	0.019	63.536	0.000	0.000	0.000	0.000	0.000	0.000
107	A	178	LEU	0	-0.007	0.004	62.410	0.000	0.000	0.000	0.000	0.000	0.000
108	A	179	ILE	0	-0.010	-0.007	62.627	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	180	GLY	0	0.011	-0.002	62.296	0.000	0.000	0.000	0.000	0.000	0.000
110	A	181	LEU	0	0.008	-0.001	58.142	0.001	0.001	0.000	0.000	0.000	0.000
111	A	182	ILE	0	0.000	0.016	57.828	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	183	PHE	0	0.029	-0.001	57.786	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	184	TRP	0	0.037	0.002	53.034	0.001	0.001	0.000	0.000	0.000	0.000
114	A	185	THR	0	-0.042	-0.039	53.021	0.001	0.001	0.000	0.000	0.000	0.000
115	A	186	GLY	0	0.051	0.022	52.675	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	187	PHE	0	-0.023	-0.031	52.513	0.000	0.000	0.000	0.000	0.000	0.000
117	A	188	LYS	1	0.801	0.894	50.388	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	189	ILE	0	0.011	0.015	47.757	0.001	0.001	0.000	0.000	0.000	0.000
119	A	190	GLN	0	-0.024	-0.018	47.280	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	191	GLU	-1	-0.804	-0.883	47.417	0.028	0.028	0.000	0.000	0.000	0.000
121	A	192	ALA	0	0.022	0.014	44.196	0.003	0.003	0.000	0.000	0.000	0.000
122	A	193	PHE	0	-0.015	-0.019	43.027	0.000	0.000	0.000	0.000	0.000	0.000
123	A	194	GLU	-1	-0.705	-0.821	42.669	0.001	0.001	0.000	0.000	0.000	0.000
124	A	195	SER	0	-0.035	-0.014	42.215	0.002	0.002	0.000	0.000	0.000	0.000
125	A	196	ALA	0	0.038	0.018	38.738	0.003	0.003	0.000	0.000	0.000	0.000
126	A	197	VAL	0	-0.041	-0.025	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	198	ASN	0	-0.082	-0.049	38.936	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	199	ILE	0	0.007	0.016	35.135	0.003	0.003	0.000	0.000	0.000	0.000
129	A	200	LEU	0	-0.032	0.001	32.778	0.004	0.004	0.000	0.000	0.000	0.000
130	A	201	THR	0	0.048	0.034	34.452	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	202	LYS	1	0.970	0.954	32.782	0.041	0.041	0.000	0.000	0.000	0.000
132	A	203	ASP	-1	-0.879	-0.933	30.543	0.008	0.008	0.000	0.000	0.000	0.000
133	A	204	GLU	-1	-0.775	-0.875	29.413	0.079	0.079	0.000	0.000	0.000	0.000
134	A	205	GLN	0	-0.069	-0.044	29.012	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	206	LYS	1	0.895	0.929	26.475	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	207	ARG	1	0.819	0.898	24.898	-0.107	-0.107	0.000	0.000	0.000	0.000
137	A	208	LEU	0	-0.037	-0.021	24.348	0.014	0.014	0.000	0.000	0.000	0.000
138	A	209	ILE	0	-0.022	-0.012	22.032	0.003	0.003	0.000	0.000	0.000	0.000
139	A	210	PHE	0	-0.024	-0.016	19.775	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	211	ASN	0	-0.061	-0.026	19.474	0.024	0.024	0.000	0.000	0.000	0.000
141	A	212	PHE	0	-0.023	0.011	21.113	0.045	0.045	0.000	0.000	0.000	0.000
142	A	213	ARG	1	0.943	0.970	19.395	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	214	THR	0	0.069	0.001	20.284	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	215	LYS	1	0.775	0.876	22.178	-0.057	-0.057	0.000	0.000	0.000	0.000
145	A	216	THR	0	0.003	0.001	24.241	0.011	0.011	0.000	0.000	0.000	0.000
146	A	217	VAL	0	0.035	0.038	24.160	0.000	0.000	0.000	0.000	0.000	0.000
147	A	218	LYS	1	0.892	0.940	26.275	0.074	0.074	0.000	0.000	0.000	0.000
148	A	219	GLU	-1	-0.857	-0.917	28.063	0.053	0.053	0.000	0.000	0.000	0.000
149	A	220	ILE	0	0.033	0.021	28.695	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	221	GLN	0	0.009	-0.005	30.322	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	222	GLU	-1	-0.870	-0.926	31.496	-0.069	-0.069	0.000	0.000	0.000	0.000
152	A	223	ASN	0	-0.093	-0.062	33.699	0.002	0.002	0.000	0.000	0.000	0.000
153	A	224	PHE	0	0.057	0.022	35.273	0.002	0.002	0.000	0.000	0.000	0.000
154	A	225	GLU	-1	-0.768	-0.887	34.568	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	226	LYS	1	0.922	0.957	35.966	0.021	0.021	0.000	0.000	0.000	0.000
156	A	227	LEU	0	0.006	0.023	39.929	0.001	0.001	0.000	0.000	0.000	0.000
157	A	228	MET	0	-0.026	-0.006	39.914	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	229	GLN	0	-0.005	0.004	42.484	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	230	GLU	-1	-0.811	-0.890	44.213	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	231	ARG	1	0.851	0.919	45.967	0.020	0.020	0.000	0.000	0.000	0.000
161	A	232	ASN	0	-0.018	-0.020	45.601	0.002	0.002	0.000	0.000	0.000	0.000
162	A	233	SER	0	-0.075	-0.048	47.688	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	234	TRP	0	0.032	0.020	50.239	0.002	0.002	0.000	0.000	0.000	0.000
164	A	235	ILE	0	-0.014	-0.006	50.548	0.000	0.000	0.000	0.000	0.000	0.000
165	A	236	LYS	1	0.939	0.971	49.688	0.036	0.036	0.000	0.000	0.000	0.000
166	A	237	ILE	0	0.017	0.030	53.680	0.000	0.000	0.000	0.000	0.000	0.000
167	A	238	VAL	0	0.025	0.018	56.547	0.001	0.001	0.000	0.000	0.000	0.000
168	A	239	ASP	-1	-0.833	-0.902	56.632	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	240	ASN	0	-0.071	-0.042	57.019	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	241	ILE	0	0.006	0.010	60.206	0.001	0.001	0.000	0.000	0.000	0.000
171	A	242	ILE	0	-0.024	-0.016	61.369	0.001	0.001	0.000	0.000	0.000	0.000
172	A	243	GLY	0	0.046	0.025	63.040	0.000	0.000	0.000	0.000	0.000	0.000
173	A	244	GLU	-1	-0.804	-0.861	64.052	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	245	TYR	0	0.029	0.009	66.662	0.000	0.000	0.000	0.000	0.000	0.000
175	A	246	ASP	-1	-0.818	-0.901	66.548	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	247	LYS	1	0.810	0.890	64.429	0.019	0.019	0.000	0.000	0.000	0.000
177	A	248	ASN	0	-0.015	-0.003	69.776	0.001	0.001	0.000	0.000	0.000	0.000
178	A	249	THR	0	0.013	-0.020	67.788	0.000	0.000	0.000	0.000	0.000	0.000
179	A	250	GLY	0	0.021	0.008	71.018	0.001	0.001	0.000	0.000	0.000	0.000
180	A	251	GLY	0	-0.009	-0.004	74.007	0.001	0.001	0.000	0.000	0.000	0.000
181	A	252	CYS	0	-0.069	-0.030	71.456	0.001	0.001	0.000	0.000	0.000	0.000
182	A	253	LYS	1	0.850	0.921	71.935	0.016	0.016	0.000	0.000	0.000	0.000
183	A	254	ALA	0	-0.051	-0.011	75.024	0.000	0.000	0.000	0.000	0.000	0.000
184	A	255	ASP	-1	-0.839	-0.915	76.629	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	256	GLY	0	0.097	0.044	74.355	0.000	0.000	0.000	0.000	0.000	0.000
186	A	257	LYS	1	0.882	0.921	73.427	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	258	ILE	0	-0.030	0.000	73.182	0.000	0.000	0.000	0.000	0.000	0.000
188	A	259	LEU	0	-0.009	0.001	69.131	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	260	GLY	0	0.033	0.008	69.188	0.000	0.000	0.000	0.000	0.000	0.000
190	A	261	GLU	-1	-0.829	-0.870	68.232	0.003	0.003	0.000	0.000	0.000	0.000
191	A	262	VAL	0	-0.035	-0.016	67.118	0.000	0.000	0.000	0.000	0.000	0.000
192	A	263	ILE	0	-0.027	-0.015	63.602	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	264	ARG	1	0.829	0.880	63.676	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	265	VAL	0	-0.025	-0.008	63.474	0.001	0.001	0.000	0.000	0.000	0.000
195	A	266	GLY	0	0.001	0.012	62.856	0.000	0.000	0.000	0.000	0.000	0.000
196	A	267	TYR	0	-0.026	-0.055	58.792	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	268	GLU	-1	-0.837	-0.883	58.822	0.010	0.010	0.000	0.000	0.000	0.000
198	A	269	HIS	1	0.786	0.873	57.222	0.005	0.005	0.000	0.000	0.000	0.000
199	A	270	GLU	-1	-0.893	-0.939	54.415	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	271	LEU	0	-0.096	-0.023	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	272	ASP	-1	-0.758	-0.898	49.225	0.014	0.014	0.000	0.000	0.000	0.000
202	A	273	SER	0	0.002	0.009	49.687	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	274	ASN	0	-0.025	-0.015	48.150	0.004	0.004	0.000	0.000	0.000	0.000
204	A	275	LYS	1	0.837	0.895	44.353	0.003	0.003	0.000	0.000	0.000	0.000
205	A	276	SER	0	-0.027	-0.001	43.847	0.000	0.000	0.000	0.000	0.000	0.000
206	A	277	MET	0	0.041	0.007	43.323	0.001	0.001	0.000	0.000	0.000	0.000
207	A	278	GLN	0	-0.044	-0.028	39.494	0.006	0.006	0.000	0.000	0.000	0.000
208	A	279	ILE	0	-0.033	-0.018	38.783	0.004	0.004	0.000	0.000	0.000	0.000
209	A	280	LEU	0	-0.005	0.015	38.385	0.000	0.000	0.000	0.000	0.000	0.000
210	A	281	ASN	0	0.049	0.037	38.227	0.010	0.010	0.000	0.000	0.000	0.000
211	A	282	ASN	0	-0.024	-0.005	35.539	0.017	0.017	0.000	0.000	0.000	0.000
212	A	283	ILE	0	-0.033	-0.010	34.076	0.001	0.001	0.000	0.000	0.000	0.000
213	A	284	GLU	-1	-0.873	-0.955	33.667	0.063	0.063	0.000	0.000	0.000	0.000
214	A	285	THR	0	-0.100	-0.063	33.982	0.013	0.013	0.000	0.000	0.000	0.000
215	A	286	PRO	0	-0.015	-0.008	29.104	0.019	0.019	0.000	0.000	0.000	0.000
216	A	287	LEU	0	0.033	0.020	29.084	0.016	0.016	0.000	0.000	0.000	0.000
217	A	288	LYS	1	0.921	0.985	30.671	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	289	THR	0	-0.058	-0.018	25.532	0.028	0.028	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:72:ASN)