FMO DATABASE

FMODB ID: 539JZ

Calculation Name: 4HKJ-D-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HKJ

Chain ID: D

ChEMBL ID:

UniProt ID: P61769

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	183
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2050840.442456
FMO2-HF: Nuclear repulsion	1973668.773681
FMO2-HF: Total energy	-77171.668774
FMO2-MP2: Total energy	-77388.78769

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(D:4:ACE )

Summations of interaction energy for fragment #1(D:4: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.
-0.098	0.784	-0.005	-0.399	-0.478	-0.001

Interaction energy analysis for fragmet #1(D:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.004

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	D	153	CYS	0	-0.081	-0.016	3.840	0.486	1.368	-0.005	-0.399	-0.478	-0.001
4	D	7	GLU	-1	-0.887	-0.924	6.222	0.297	0.297	0.000	0.000	0.000	0.000
5	D	8	LYS	1	1.011	0.998	8.573	-0.160	-0.160	0.000	0.000	0.000	0.000
6	D	9	MET	0	0.029	0.013	10.635	-0.023	-0.023	0.000	0.000	0.000	0.000
7	D	10	GLU	-1	-0.830	-0.912	10.209	-0.439	-0.439	0.000	0.000	0.000	0.000
8	D	11	GLU	-1	-0.923	-0.974	7.644	-0.673	-0.673	0.000	0.000	0.000	0.000
9	D	12	GLU	-1	-0.940	-0.966	12.207	-0.053	-0.053	0.000	0.000	0.000	0.000
10	D	13	THR	0	-0.075	-0.044	15.467	0.033	0.033	0.000	0.000	0.000	0.000
11	D	14	TRP	0	-0.013	0.000	16.811	-0.030	-0.030	0.000	0.000	0.000	0.000
12	D	15	LYS	1	0.889	0.953	19.636	0.173	0.173	0.000	0.000	0.000	0.000
13	D	16	LEU	0	-0.020	0.002	22.145	-0.009	-0.009	0.000	0.000	0.000	0.000
14	D	17	LYS	1	0.911	0.954	25.331	0.128	0.128	0.000	0.000	0.000	0.000
15	D	18	ILE	0	0.002	0.000	27.516	-0.004	-0.004	0.000	0.000	0.000	0.000
16	D	19	GLY	0	0.015	0.021	30.712	0.006	0.006	0.000	0.000	0.000	0.000
17	D	20	MET	0	0.014	0.007	32.626	0.001	0.001	0.000	0.000	0.000	0.000
18	D	168	CYS	0	-0.105	-0.036	35.691	0.006	0.006	0.000	0.000	0.000	0.000
19	D	22	ILE	0	0.053	0.023	38.685	0.000	0.000	0.000	0.000	0.000	0.000
20	D	23	GLN	0	-0.012	-0.007	42.365	0.000	0.000	0.000	0.000	0.000	0.000
21	D	24	ALA	0	0.004	0.002	45.102	0.001	0.001	0.000	0.000	0.000	0.000
22	D	25	LYS	1	0.920	0.955	48.672	0.034	0.034	0.000	0.000	0.000	0.000
23	D	26	ASP	-1	-0.899	-0.946	51.576	-0.030	-0.030	0.000	0.000	0.000	0.000
24	D	27	PHE	0	-0.013	0.000	50.237	0.001	0.001	0.000	0.000	0.000	0.000
25	D	28	TYR	0	-0.034	-0.016	51.970	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	29	SER	0	0.061	0.044	47.142	0.001	0.001	0.000	0.000	0.000	0.000
27	D	30	LYS	1	0.922	0.956	49.504	0.027	0.027	0.000	0.000	0.000	0.000
28	D	31	ARG	1	0.952	0.972	44.490	0.035	0.035	0.000	0.000	0.000	0.000
29	D	32	THR	0	-0.081	-0.052	45.937	0.003	0.003	0.000	0.000	0.000	0.000
30	D	33	ASP	-1	-0.896	-0.921	44.369	-0.034	-0.034	0.000	0.000	0.000	0.000
31	D	183	CYS	0	-0.033	0.020	37.162	0.002	0.002	0.000	0.000	0.000	0.000
32	D	35	SER	0	-0.033	-0.022	43.159	0.000	0.000	0.000	0.000	0.000	0.000
33	D	36	VAL	0	-0.022	-0.014	38.628	-0.002	-0.002	0.000	0.000	0.000	0.000
34	D	37	HIS	1	0.831	0.921	41.966	0.033	0.033	0.000	0.000	0.000	0.000
35	D	38	ARG	1	0.956	0.980	39.680	0.030	0.030	0.000	0.000	0.000	0.000
36	D	39	PRO	0	-0.070	-0.015	42.275	0.002	0.002	0.000	0.000	0.000	0.000
37	D	40	ASP	-1	-0.823	-0.920	44.690	-0.026	-0.026	0.000	0.000	0.000	0.000
38	D	41	VAL	0	-0.077	-0.031	46.747	0.001	0.001	0.000	0.000	0.000	0.000
39	D	42	GLY	0	0.048	0.016	45.306	0.000	0.000	0.000	0.000	0.000	0.000
40	D	43	GLY	0	0.026	0.023	41.086	0.000	0.000	0.000	0.000	0.000	0.000
41	D	44	GLY	0	0.066	0.036	38.690	-0.002	-0.002	0.000	0.000	0.000	0.000
42	D	45	LEU	0	-0.062	-0.029	36.168	0.002	0.002	0.000	0.000	0.000	0.000
43	D	46	ILE	0	-0.005	-0.007	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	47	THR	0	-0.054	-0.035	40.349	0.000	0.000	0.000	0.000	0.000	0.000
45	D	48	GLU	-1	-0.833	-0.924	43.023	-0.034	-0.034	0.000	0.000	0.000	0.000
46	D	49	GLY	0	0.042	0.013	44.766	0.000	0.000	0.000	0.000	0.000	0.000
47	D	50	ASN	0	-0.002	-0.004	42.451	0.000	0.000	0.000	0.000	0.000	0.000
48	D	51	GLY	0	-0.017	-0.013	46.246	0.000	0.000	0.000	0.000	0.000	0.000
49	D	52	TYR	0	0.014	0.012	44.699	0.001	0.001	0.000	0.000	0.000	0.000
50	D	53	ARG	1	0.921	0.978	46.023	0.031	0.031	0.000	0.000	0.000	0.000
51	D	54	VAL	0	-0.022	-0.018	40.693	0.000	0.000	0.000	0.000	0.000	0.000
52	D	55	VAL	0	-0.009	0.000	42.949	0.000	0.000	0.000	0.000	0.000	0.000
53	D	56	VAL	0	-0.018	-0.003	36.448	-0.002	-0.002	0.000	0.000	0.000	0.000
54	D	57	HIS	0	-0.035	-0.036	39.689	0.003	0.003	0.000	0.000	0.000	0.000
55	D	58	ASP	-1	-0.829	-0.933	35.876	-0.053	-0.053	0.000	0.000	0.000	0.000
56	D	59	GLN	0	-0.048	-0.020	37.080	0.003	0.003	0.000	0.000	0.000	0.000
57	D	99	CYS	0	-0.059	0.000	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
58	D	61	GLU	-1	-0.914	-0.949	38.712	-0.030	-0.030	0.000	0.000	0.000	0.000
59	D	62	GLU	-1	-0.934	-0.970	38.934	-0.025	-0.025	0.000	0.000	0.000	0.000
60	D	63	PRO	0	-0.058	-0.036	38.945	-0.003	-0.003	0.000	0.000	0.000	0.000
61	D	64	ASN	0	0.026	0.014	34.202	0.002	0.002	0.000	0.000	0.000	0.000
62	D	65	PRO	0	-0.053	-0.028	31.497	0.000	0.000	0.000	0.000	0.000	0.000
63	D	66	PHE	0	0.024	0.015	32.688	-0.004	-0.004	0.000	0.000	0.000	0.000
64	D	67	ILE	0	0.046	0.026	27.540	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	68	ILE	0	-0.055	-0.006	29.571	-0.007	-0.007	0.000	0.000	0.000	0.000
66	D	69	ALA	0	0.023	0.009	30.105	0.005	0.005	0.000	0.000	0.000	0.000
67	D	70	THR	0	-0.065	-0.044	31.314	0.004	0.004	0.000	0.000	0.000	0.000
68	D	71	THR	0	0.041	0.022	32.998	-0.004	-0.004	0.000	0.000	0.000	0.000
69	D	72	LYS	1	0.920	0.971	30.437	0.074	0.074	0.000	0.000	0.000	0.000
70	D	73	GLN	0	0.084	0.035	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
71	D	74	THR	0	0.020	0.007	37.206	0.002	0.002	0.000	0.000	0.000	0.000
72	D	75	HIS	0	-0.049	-0.035	39.878	0.000	0.000	0.000	0.000	0.000	0.000
73	D	76	PHE	0	-0.026	0.014	37.667	0.000	0.000	0.000	0.000	0.000	0.000
74	D	77	GLY	0	-0.007	0.000	43.310	0.000	0.000	0.000	0.000	0.000	0.000
75	D	78	VAL	0	0.019	0.001	46.682	0.001	0.001	0.000	0.000	0.000	0.000
76	D	79	THR	0	0.052	0.024	46.151	0.001	0.001	0.000	0.000	0.000	0.000
77	D	80	HIS	0	-0.015	0.007	41.889	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	81	SER	0	0.015	0.002	42.440	0.002	0.002	0.000	0.000	0.000	0.000
79	D	82	TYR	0	0.010	0.007	31.867	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	83	ILE	0	0.000	-0.003	36.767	0.003	0.003	0.000	0.000	0.000	0.000
81	D	84	GLU	-1	-0.897	-0.967	29.987	-0.091	-0.091	0.000	0.000	0.000	0.000
82	D	85	PHE	0	0.014	0.006	32.618	0.004	0.004	0.000	0.000	0.000	0.000
83	D	86	SER	0	-0.015	-0.021	28.414	-0.009	-0.009	0.000	0.000	0.000	0.000
84	D	87	ASN	0	0.007	-0.015	26.850	0.007	0.007	0.000	0.000	0.000	0.000
85	D	88	SER	0	-0.035	-0.015	24.125	-0.010	-0.010	0.000	0.000	0.000	0.000
86	D	89	ASN	0	0.039	0.002	21.208	-0.020	-0.020	0.000	0.000	0.000	0.000
87	D	90	THR	0	-0.011	0.009	23.119	0.007	0.007	0.000	0.000	0.000	0.000
88	D	91	GLY	0	0.025	0.027	21.182	0.010	0.010	0.000	0.000	0.000	0.000
89	D	92	ALA	0	0.050	0.009	18.962	-0.008	-0.008	0.000	0.000	0.000	0.000
90	D	93	PRO	0	0.032	0.010	20.077	0.017	0.017	0.000	0.000	0.000	0.000
91	D	94	GLU	-1	-0.960	-0.979	18.969	-0.122	-0.122	0.000	0.000	0.000	0.000
92	D	95	ASN	0	-0.026	-0.012	21.225	0.016	0.016	0.000	0.000	0.000	0.000
93	D	96	ILE	0	-0.051	-0.012	25.023	0.008	0.008	0.000	0.000	0.000	0.000
94	D	97	PRO	0	0.030	0.008	27.458	-0.002	-0.002	0.000	0.000	0.000	0.000
95	D	98	ASP	-1	-0.869	-0.955	30.737	-0.073	-0.073	0.000	0.000	0.000	0.000
96	D	100	SER	0	0.056	0.015	31.513	0.001	0.001	0.000	0.000	0.000	0.000
97	D	101	LYS	1	0.840	0.932	26.538	0.087	0.087	0.000	0.000	0.000	0.000
98	D	102	HIS	0	-0.066	-0.029	31.179	-0.004	-0.004	0.000	0.000	0.000	0.000
99	D	103	ILE	0	-0.007	-0.004	32.852	0.004	0.004	0.000	0.000	0.000	0.000
100	D	104	LEU	0	-0.023	-0.009	35.704	0.000	0.000	0.000	0.000	0.000	0.000
101	D	105	ILE	0	-0.002	-0.006	35.852	0.002	0.002	0.000	0.000	0.000	0.000
102	D	106	SER	0	-0.032	-0.016	40.226	0.001	0.001	0.000	0.000	0.000	0.000
103	D	107	VAL	0	-0.013	-0.017	42.280	0.001	0.001	0.000	0.000	0.000	0.000
104	D	108	TYR	0	0.015	0.004	44.980	0.001	0.001	0.000	0.000	0.000	0.000
105	D	139	CYS	0	-0.016	0.001	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	110	ASP	-1	-0.862	-0.947	50.414	-0.030	-0.030	0.000	0.000	0.000	0.000
107	D	111	GLN	0	-0.118	-0.081	51.520	0.000	0.000	0.000	0.000	0.000	0.000
108	D	112	GLU	-1	-0.906	-0.938	53.585	-0.026	-0.026	0.000	0.000	0.000	0.000
109	D	113	ALA	0	-0.023	-0.012	55.220	0.000	0.000	0.000	0.000	0.000	0.000
110	D	114	SER	0	-0.015	-0.005	54.058	0.000	0.000	0.000	0.000	0.000	0.000
111	D	115	GLY	0	0.017	0.000	55.581	0.001	0.001	0.000	0.000	0.000	0.000
112	D	116	LEU	0	-0.104	-0.049	54.324	0.000	0.000	0.000	0.000	0.000	0.000
113	D	117	ASP	-1	-0.882	-0.924	54.081	-0.032	-0.032	0.000	0.000	0.000	0.000
114	D	118	PHE	0	-0.061	-0.043	48.772	-0.002	-0.002	0.000	0.000	0.000	0.000
115	D	119	HIS	0	0.050	0.032	45.127	0.002	0.002	0.000	0.000	0.000	0.000
116	D	120	THR	0	-0.034	-0.024	43.434	-0.001	-0.001	0.000	0.000	0.000	0.000
117	D	121	LEU	0	-0.002	0.004	40.287	0.001	0.001	0.000	0.000	0.000	0.000
118	D	122	LYS	1	0.959	0.971	36.758	0.059	0.059	0.000	0.000	0.000	0.000
119	D	123	TYR	0	-0.005	0.002	35.360	-0.001	-0.001	0.000	0.000	0.000	0.000
120	D	124	VAL	0	-0.024	-0.010	29.995	-0.005	-0.005	0.000	0.000	0.000	0.000
121	D	125	GLU	-1	-0.848	-0.932	32.076	-0.069	-0.069	0.000	0.000	0.000	0.000
122	D	126	SER	0	-0.033	-0.015	26.890	-0.008	-0.008	0.000	0.000	0.000	0.000
123	D	127	ASN	0	0.022	-0.008	25.122	0.015	0.015	0.000	0.000	0.000	0.000
124	D	128	TYR	0	-0.039	-0.002	19.298	0.010	0.010	0.000	0.000	0.000	0.000
125	D	129	LEU	0	0.017	0.008	25.924	0.006	0.006	0.000	0.000	0.000	0.000
126	D	130	HIS	1	0.881	0.958	29.140	0.078	0.078	0.000	0.000	0.000	0.000
127	D	131	ILE	0	0.021	0.019	31.145	0.003	0.003	0.000	0.000	0.000	0.000
128	D	132	THR	0	-0.015	-0.010	34.742	0.001	0.001	0.000	0.000	0.000	0.000
129	D	133	VAL	0	-0.009	-0.001	38.125	0.001	0.001	0.000	0.000	0.000	0.000
130	D	134	LYS	1	0.947	0.988	40.726	0.039	0.039	0.000	0.000	0.000	0.000
131	D	135	TYR	0	0.009	-0.005	43.635	0.001	0.001	0.000	0.000	0.000	0.000
132	D	136	ASP	-1	-0.724	-0.847	46.317	-0.032	-0.032	0.000	0.000	0.000	0.000
133	D	137	THR	0	-0.028	-0.020	48.401	-0.001	-0.001	0.000	0.000	0.000	0.000
134	D	138	SER	0	-0.047	-0.046	50.433	0.001	0.001	0.000	0.000	0.000	0.000
135	D	140	ILE	0	-0.008	-0.012	45.358	-0.001	-0.001	0.000	0.000	0.000	0.000
136	D	141	ASN	0	-0.084	-0.032	47.663	0.001	0.001	0.000	0.000	0.000	0.000
137	D	142	HIS	0	0.013	-0.007	39.760	0.000	0.000	0.000	0.000	0.000	0.000
138	D	143	LEU	0	0.045	0.028	39.405	0.000	0.000	0.000	0.000	0.000	0.000
139	D	144	GLY	0	-0.016	0.000	37.555	-0.001	-0.001	0.000	0.000	0.000	0.000
140	D	145	VAL	0	-0.007	-0.014	33.032	0.001	0.001	0.000	0.000	0.000	0.000
141	D	146	ASN	0	-0.047	-0.023	28.554	-0.011	-0.011	0.000	0.000	0.000	0.000
142	D	147	TYR	0	0.047	0.010	25.503	0.004	0.004	0.000	0.000	0.000	0.000
143	D	148	SER	0	-0.002	0.007	22.954	-0.011	-0.011	0.000	0.000	0.000	0.000
144	D	149	PHE	0	0.037	-0.005	23.004	0.010	0.010	0.000	0.000	0.000	0.000
145	D	150	MET	0	0.036	0.039	17.588	-0.016	-0.016	0.000	0.000	0.000	0.000
146	D	151	ASN	0	0.058	0.034	13.861	-0.007	-0.007	0.000	0.000	0.000	0.000
147	D	152	GLU	-1	-0.819	-0.905	14.530	-0.246	-0.246	0.000	0.000	0.000	0.000
148	D	154	GLU	-1	-0.880	-0.950	11.576	-0.473	-0.473	0.000	0.000	0.000	0.000
149	D	155	ARG	1	0.853	0.912	13.423	0.264	0.264	0.000	0.000	0.000	0.000
150	D	156	LYS	1	0.789	0.888	8.195	0.744	0.744	0.000	0.000	0.000	0.000
151	D	157	LEU	0	-0.036	-0.024	7.964	-0.039	-0.039	0.000	0.000	0.000	0.000
152	D	158	THR	0	-0.051	-0.034	12.301	0.046	0.046	0.000	0.000	0.000	0.000
153	D	159	SER	0	0.003	0.005	15.865	0.043	0.043	0.000	0.000	0.000	0.000
154	D	160	ILE	0	-0.014	-0.007	16.812	0.032	0.032	0.000	0.000	0.000	0.000
155	D	161	TYR	0	-0.047	-0.014	17.214	0.015	0.015	0.000	0.000	0.000	0.000
156	D	162	GLU	-1	-0.938	-0.957	21.342	-0.143	-0.143	0.000	0.000	0.000	0.000
157	D	163	THR	0	0.018	-0.006	23.827	0.006	0.006	0.000	0.000	0.000	0.000
158	D	164	ASP	-1	-0.931	-0.966	26.359	-0.097	-0.097	0.000	0.000	0.000	0.000
159	D	165	THR	0	0.028	0.003	28.589	0.004	0.004	0.000	0.000	0.000	0.000
160	D	166	LEU	0	-0.027	0.002	32.027	0.007	0.007	0.000	0.000	0.000	0.000
161	D	167	THR	0	-0.029	-0.021	34.245	0.001	0.001	0.000	0.000	0.000	0.000
162	D	169	GLY	0	0.067	0.021	38.669	0.003	0.003	0.000	0.000	0.000	0.000
163	D	170	ALA	0	-0.037	0.000	36.916	0.003	0.003	0.000	0.000	0.000	0.000
164	D	171	LYS	1	0.905	0.941	35.131	0.063	0.063	0.000	0.000	0.000	0.000
165	D	172	ASP	-1	-0.780	-0.868	32.191	-0.074	-0.074	0.000	0.000	0.000	0.000
166	D	173	ILE	0	0.035	0.011	27.477	0.005	0.005	0.000	0.000	0.000	0.000
167	D	174	GLN	0	0.071	0.033	27.163	0.007	0.007	0.000	0.000	0.000	0.000
168	D	175	THR	0	-0.103	-0.091	31.072	0.006	0.006	0.000	0.000	0.000	0.000
169	D	176	ARG	1	0.884	0.947	30.011	0.093	0.093	0.000	0.000	0.000	0.000
170	D	177	ASP	-1	-0.879	-0.958	30.354	-0.087	-0.087	0.000	0.000	0.000	0.000
171	D	178	LYS	1	0.899	0.968	32.624	0.059	0.059	0.000	0.000	0.000	0.000
172	D	179	TYR	0	-0.074	-0.045	34.329	0.004	0.004	0.000	0.000	0.000	0.000
173	D	180	LEU	0	-0.032	0.012	32.340	0.004	0.004	0.000	0.000	0.000	0.000
174	D	181	LYS	1	0.911	0.955	36.277	0.044	0.044	0.000	0.000	0.000	0.000
175	D	182	THR	0	-0.005	-0.016	34.946	-0.003	-0.003	0.000	0.000	0.000	0.000
176	D	184	THR	0	0.029	0.009	39.274	0.001	0.001	0.000	0.000	0.000	0.000
177	D	185	ASN	0	0.017	0.007	41.869	0.000	0.000	0.000	0.000	0.000	0.000
178	D	186	THR	0	0.044	0.014	43.716	0.003	0.003	0.000	0.000	0.000	0.000
179	D	187	LYS	1	0.940	0.963	47.267	0.020	0.020	0.000	0.000	0.000	0.000
180	D	188	PHE	0	0.027	0.012	47.202	0.000	0.000	0.000	0.000	0.000	0.000
181	D	189	ASP	-1	-0.867	-0.932	51.007	-0.024	-0.024	0.000	0.000	0.000	0.000
182	D	190	ARG	1	0.872	0.959	50.086	0.030	0.030	0.000	0.000	0.000	0.000
183	D	191	NME	0	-0.008	-0.010	54.114	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:4:ACE )