FMO DATABASE

FMODB ID: 22KNR

Calculation Name: 4HWI-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWI

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WUQ1

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:

Apendix: None

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1576255.306449
FMO2-HF: Nuclear repulsion	1505416.538546
FMO2-HF: Total energy	-70838.767903
FMO2-MP2: Total energy	-71043.570837

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(B:65:ACE )

Summations of interaction energy for fragment #1(B:65: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.
1.892	3.036	-0.003	-0.535	-0.604	-0.001

Interaction energy analysis for fragmet #1(B:65:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.013

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	B	67	ILE	0	-0.010	0.011	3.824	1.060	1.928	-0.007	-0.468	-0.393	-0.001
4	B	68	ARG	1	0.899	0.962	7.208	0.279	0.279	0.000	0.000	0.000	0.000
5	B	69	VAL	0	0.009	0.014	10.892	0.115	0.115	0.000	0.000	0.000	0.000
6	B	70	ARG	1	0.866	0.925	13.444	0.222	0.222	0.000	0.000	0.000	0.000
7	B	71	ILE	0	0.031	0.011	16.183	0.027	0.027	0.000	0.000	0.000	0.000
8	B	72	LYS	1	0.917	0.975	19.571	0.111	0.111	0.000	0.000	0.000	0.000
9	B	73	TYR	0	0.044	0.012	23.255	-0.001	-0.001	0.000	0.000	0.000	0.000
10	B	74	GLY	0	0.064	0.038	25.597	0.004	0.004	0.000	0.000	0.000	0.000
11	B	75	ALA	0	-0.026	-0.030	28.354	0.000	0.000	0.000	0.000	0.000	0.000
12	B	76	VAL	0	0.020	0.024	24.219	0.001	0.001	0.000	0.000	0.000	0.000
13	B	77	TYR	0	-0.027	-0.024	21.268	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	78	HIS	0	0.064	0.031	19.405	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	79	GLU	-1	-0.872	-0.941	14.080	-0.320	-0.320	0.000	0.000	0.000	0.000
16	B	80	ILE	0	0.001	0.003	12.349	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	81	ASN	0	0.003	-0.004	8.832	-0.010	-0.010	0.000	0.000	0.000	0.000
18	B	82	ILE	0	0.028	-0.002	8.330	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	83	SER	0	0.030	0.033	4.655	-0.330	-0.254	0.000	-0.026	-0.049	0.000
20	B	84	PRO	0	0.006	-0.015	3.834	0.338	0.538	0.004	-0.041	-0.162	0.000
21	B	85	GLN	0	0.036	0.003	5.363	0.200	0.200	0.000	0.000	0.000	0.000
22	B	86	ALA	0	0.008	0.032	8.435	0.104	0.104	0.000	0.000	0.000	0.000
23	B	87	SER	0	0.010	0.003	10.641	0.089	0.089	0.000	0.000	0.000	0.000
24	B	88	PHE	0	0.014	-0.030	14.169	-0.049	-0.049	0.000	0.000	0.000	0.000
25	B	89	GLY	0	0.006	-0.006	16.381	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	90	GLU	-1	-0.880	-0.934	11.965	-0.488	-0.488	0.000	0.000	0.000	0.000
27	B	91	LEU	0	0.017	0.011	13.347	-0.018	-0.018	0.000	0.000	0.000	0.000
28	B	92	LYS	1	0.851	0.927	15.023	0.190	0.190	0.000	0.000	0.000	0.000
29	B	93	LYS	1	0.921	0.960	17.200	0.227	0.227	0.000	0.000	0.000	0.000
30	B	94	MET	0	-0.027	-0.004	11.839	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	95	LEU	0	0.008	0.007	16.493	0.009	0.009	0.000	0.000	0.000	0.000
32	B	96	THR	0	-0.036	0.000	19.145	0.020	0.020	0.000	0.000	0.000	0.000
33	B	97	GLY	0	-0.018	0.006	20.577	0.018	0.018	0.000	0.000	0.000	0.000
34	B	98	PRO	0	-0.003	-0.004	18.962	0.018	0.018	0.000	0.000	0.000	0.000
35	B	99	THR	0	-0.080	-0.051	21.983	0.019	0.019	0.000	0.000	0.000	0.000
36	B	100	GLY	0	0.035	0.026	24.492	0.015	0.015	0.000	0.000	0.000	0.000
37	B	101	ILE	0	0.002	0.016	25.079	0.007	0.007	0.000	0.000	0.000	0.000
38	B	102	HIS	0	0.138	0.060	24.424	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	103	HIS	0	0.031	0.001	21.438	0.002	0.002	0.000	0.000	0.000	0.000
40	B	104	GLN	0	-0.120	-0.074	23.299	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	105	ASP	-1	-0.774	-0.847	26.133	-0.099	-0.099	0.000	0.000	0.000	0.000
42	B	106	GLN	0	-0.058	-0.029	21.308	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	107	LYS	1	0.919	0.967	24.500	0.087	0.087	0.000	0.000	0.000	0.000
44	B	108	LEU	0	0.042	-0.002	18.133	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	109	MET	0	-0.034	0.000	22.354	0.009	0.009	0.000	0.000	0.000	0.000
46	B	110	TYR	0	0.013	-0.012	16.491	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	111	LYS	1	0.944	0.966	19.871	0.080	0.080	0.000	0.000	0.000	0.000
48	B	112	ASP	-1	-0.870	-0.922	22.605	-0.068	-0.068	0.000	0.000	0.000	0.000
49	B	113	LYS	1	0.941	0.972	23.116	0.087	0.087	0.000	0.000	0.000	0.000
50	B	114	GLU	-1	-0.871	-0.955	23.176	-0.112	-0.112	0.000	0.000	0.000	0.000
51	B	115	ARG	1	0.817	0.922	19.159	0.129	0.129	0.000	0.000	0.000	0.000
52	B	116	ASP	-1	-0.813	-0.902	21.610	-0.124	-0.124	0.000	0.000	0.000	0.000
53	B	117	SER	0	0.025	-0.013	19.687	-0.016	-0.016	0.000	0.000	0.000	0.000
54	B	118	LYS	1	0.914	0.950	18.550	0.074	0.074	0.000	0.000	0.000	0.000
55	B	119	ALA	0	-0.024	0.018	18.184	0.004	0.004	0.000	0.000	0.000	0.000
56	B	120	PHE	0	0.073	0.024	12.758	-0.023	-0.023	0.000	0.000	0.000	0.000
57	B	121	LEU	0	-0.016	-0.005	10.424	0.051	0.051	0.000	0.000	0.000	0.000
58	B	122	ASP	-1	-0.784	-0.885	8.950	-0.069	-0.069	0.000	0.000	0.000	0.000
59	B	123	VAL	0	-0.023	-0.010	11.065	0.051	0.051	0.000	0.000	0.000	0.000
60	B	124	SER	0	-0.103	-0.060	14.408	0.028	0.028	0.000	0.000	0.000	0.000
61	B	125	GLY	0	-0.047	-0.022	14.450	0.007	0.007	0.000	0.000	0.000	0.000
62	B	126	VAL	0	-0.065	-0.018	11.438	0.012	0.012	0.000	0.000	0.000	0.000
63	B	127	LYS	1	0.984	0.981	10.438	-0.013	-0.013	0.000	0.000	0.000	0.000
64	B	128	ASP	-1	-0.689	-0.871	8.970	-0.400	-0.400	0.000	0.000	0.000	0.000
65	B	129	LYS	1	0.766	0.882	10.598	0.216	0.216	0.000	0.000	0.000	0.000
66	B	130	SER	0	-0.027	0.011	13.427	0.056	0.056	0.000	0.000	0.000	0.000
67	B	131	LYS	1	0.977	0.988	15.383	0.085	0.085	0.000	0.000	0.000	0.000
68	B	132	MET	0	-0.034	-0.008	17.037	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	133	VAL	0	-0.027	-0.008	19.980	0.005	0.005	0.000	0.000	0.000	0.000
70	B	134	LEU	0	-0.007	0.011	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	135	ILE	0	-0.045	-0.028	24.048	0.011	0.011	0.000	0.000	0.000	0.000
72	B	136	GLU	-1	-0.910	-0.951	27.100	-0.109	-0.109	0.000	0.000	0.000	0.000
73	B	137	ASP	-1	-0.905	-0.965	29.029	-0.077	-0.077	0.000	0.000	0.000	0.000
74	B	138	PRO	0	0.052	0.030	31.178	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	139	LEU	0	-0.024	-0.015	33.798	0.004	0.004	0.000	0.000	0.000	0.000
76	B	140	SER	0	-0.027	-0.034	29.679	0.004	0.004	0.000	0.000	0.000	0.000
77	B	141	GLN	0	0.004	-0.005	31.728	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	142	GLU	-1	-0.853	-0.936	33.469	-0.055	-0.055	0.000	0.000	0.000	0.000
79	B	143	LYS	1	0.944	0.982	27.880	0.102	0.102	0.000	0.000	0.000	0.000
80	B	144	ARG	1	0.946	0.970	28.948	0.084	0.084	0.000	0.000	0.000	0.000
81	B	145	PHE	0	-0.003	-0.028	31.416	0.003	0.003	0.000	0.000	0.000	0.000
82	B	146	LEU	0	-0.043	-0.020	34.622	0.004	0.004	0.000	0.000	0.000	0.000
83	B	147	GLU	-1	-0.937	-0.984	29.371	-0.064	-0.064	0.000	0.000	0.000	0.000
84	B	148	MET	0	-0.021	0.003	30.952	0.001	0.001	0.000	0.000	0.000	0.000
85	B	149	ARG	1	0.969	1.008	32.784	0.052	0.052	0.000	0.000	0.000	0.000
86	B	150	LYS	1	0.936	0.969	33.443	0.057	0.057	0.000	0.000	0.000	0.000
87	B	151	ILE	0	0.030	0.021	28.459	0.003	0.003	0.000	0.000	0.000	0.000
88	B	152	ALA	0	0.020	0.010	32.649	0.003	0.003	0.000	0.000	0.000	0.000
89	B	153	LYS	1	0.919	0.961	35.490	0.037	0.037	0.000	0.000	0.000	0.000
90	B	154	THR	0	0.000	-0.006	32.984	0.003	0.003	0.000	0.000	0.000	0.000
91	B	155	GLU	-1	-0.878	-0.944	32.599	-0.030	-0.030	0.000	0.000	0.000	0.000
92	B	156	LYS	1	0.916	0.967	35.308	0.028	0.028	0.000	0.000	0.000	0.000
93	B	157	ALA	0	0.009	0.004	38.963	0.002	0.002	0.000	0.000	0.000	0.000
94	B	158	SER	0	0.035	0.014	34.821	0.003	0.003	0.000	0.000	0.000	0.000
95	B	159	LYS	1	0.941	0.948	37.566	0.022	0.022	0.000	0.000	0.000	0.000
96	B	160	ALA	0	-0.029	-0.009	38.915	0.002	0.002	0.000	0.000	0.000	0.000
97	B	161	ILE	0	-0.007	-0.002	40.035	0.002	0.002	0.000	0.000	0.000	0.000
98	B	162	SER	0	-0.021	-0.011	37.997	0.002	0.002	0.000	0.000	0.000	0.000
99	B	163	ASP	-1	-0.853	-0.919	40.684	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	164	ILE	0	-0.009	0.000	43.572	0.001	0.001	0.000	0.000	0.000	0.000
101	B	165	SER	0	-0.017	-0.004	42.124	0.002	0.002	0.000	0.000	0.000	0.000
102	B	166	LEU	0	-0.015	-0.004	41.258	0.001	0.001	0.000	0.000	0.000	0.000
103	B	167	GLU	-1	-0.808	-0.868	44.921	-0.005	-0.005	0.000	0.000	0.000	0.000
104	B	168	VAL	0	-0.026	-0.030	46.916	0.001	0.001	0.000	0.000	0.000	0.000
105	B	169	ASP	-1	-0.856	-0.906	44.046	0.000	0.000	0.000	0.000	0.000	0.000
106	B	170	ARG	1	0.797	0.889	47.533	0.005	0.005	0.000	0.000	0.000	0.000
107	B	171	LEU	0	-0.030	-0.020	50.414	0.001	0.001	0.000	0.000	0.000	0.000
108	B	172	GLY	0	0.070	0.026	50.775	0.001	0.001	0.000	0.000	0.000	0.000
109	B	173	GLY	0	-0.023	-0.011	51.272	0.001	0.001	0.000	0.000	0.000	0.000
110	B	174	ARG	1	0.932	0.954	52.299	0.002	0.002	0.000	0.000	0.000	0.000
111	B	175	VAL	0	0.016	0.026	54.444	0.000	0.000	0.000	0.000	0.000	0.000
112	B	176	SER	0	0.036	0.014	52.571	0.001	0.001	0.000	0.000	0.000	0.000
113	B	177	ALA	0	-0.042	-0.020	54.959	0.001	0.001	0.000	0.000	0.000	0.000
114	B	178	PHE	0	0.017	-0.025	57.329	0.000	0.000	0.000	0.000	0.000	0.000
115	B	179	GLU	-1	-0.882	-0.940	55.692	0.005	0.005	0.000	0.000	0.000	0.000
116	B	180	MET	0	-0.069	-0.030	57.563	0.000	0.000	0.000	0.000	0.000	0.000
117	B	181	VAL	0	0.023	-0.005	59.420	0.000	0.000	0.000	0.000	0.000	0.000
118	B	182	THR	0	-0.003	0.013	62.555	0.000	0.000	0.000	0.000	0.000	0.000
119	B	183	LYS	1	0.924	0.964	58.124	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	184	LYS	1	0.842	0.918	59.899	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	185	GLY	0	0.025	0.024	64.502	0.000	0.000	0.000	0.000	0.000	0.000
122	B	186	GLY	0	-0.015	0.005	66.397	0.000	0.000	0.000	0.000	0.000	0.000
123	B	187	LYS	1	0.966	0.971	67.639	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	188	ILE	0	0.004	0.024	62.725	0.000	0.000	0.000	0.000	0.000	0.000
125	B	189	ALA	0	-0.026	-0.007	66.579	0.000	0.000	0.000	0.000	0.000	0.000
126	B	190	GLU	-1	-0.814	-0.927	66.816	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	191	LYS	1	0.990	0.990	66.847	0.001	0.001	0.000	0.000	0.000	0.000
128	B	192	ASP	-1	-0.919	-0.953	63.643	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	193	LEU	0	-0.028	-0.014	62.345	0.000	0.000	0.000	0.000	0.000	0.000
130	B	194	VAL	0	0.023	0.016	62.042	0.000	0.000	0.000	0.000	0.000	0.000
131	B	195	THR	0	0.001	-0.010	61.168	0.000	0.000	0.000	0.000	0.000	0.000
132	B	196	VAL	0	-0.062	-0.032	56.870	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	197	ILE	0	0.058	0.036	57.707	0.000	0.000	0.000	0.000	0.000	0.000
134	B	198	GLU	-1	-0.901	-0.954	58.335	-0.004	-0.004	0.000	0.000	0.000	0.000
135	B	199	LEU	0	-0.080	-0.041	56.273	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	200	LEU	0	0.011	-0.004	52.669	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	201	MET	0	0.011	0.010	53.926	0.000	0.000	0.000	0.000	0.000	0.000
138	B	202	ASN	0	-0.011	-0.010	55.154	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	203	GLU	-1	-0.820	-0.913	50.059	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	204	LEU	0	-0.019	-0.011	50.311	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	205	ILE	0	0.045	0.021	51.148	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	206	LYS	1	0.813	0.900	49.360	0.009	0.009	0.000	0.000	0.000	0.000
143	B	207	LEU	0	-0.028	-0.015	45.303	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	208	ASP	-1	-0.931	-0.959	47.147	-0.010	-0.010	0.000	0.000	0.000	0.000
145	B	209	ALA	0	-0.047	-0.013	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	210	ILE	0	-0.069	-0.021	42.682	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	211	VAL	0	-0.032	-0.020	42.375	0.001	0.001	0.000	0.000	0.000	0.000
148	B	212	ALA	0	-0.003	-0.012	39.975	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	213	GLU	-1	-0.940	-0.972	36.300	-0.027	-0.027	0.000	0.000	0.000	0.000
150	B	214	GLY	0	0.011	-0.004	34.962	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	215	ASP	-1	-0.831	-0.925	31.059	-0.014	-0.014	0.000	0.000	0.000	0.000
152	B	216	VAL	0	0.041	0.025	34.682	0.002	0.002	0.000	0.000	0.000	0.000
153	B	217	LYS	1	0.924	0.966	37.122	0.015	0.015	0.000	0.000	0.000	0.000
154	B	218	LEU	0	-0.041	-0.019	35.253	0.002	0.002	0.000	0.000	0.000	0.000
155	B	219	GLN	0	0.067	0.003	36.101	0.001	0.001	0.000	0.000	0.000	0.000
156	B	220	ARG	1	0.919	0.978	39.293	0.015	0.015	0.000	0.000	0.000	0.000
157	B	221	LYS	1	0.913	0.938	42.081	0.008	0.008	0.000	0.000	0.000	0.000
158	B	222	MET	0	-0.015	0.022	38.126	0.001	0.001	0.000	0.000	0.000	0.000
159	B	223	GLN	0	0.065	0.025	41.639	0.001	0.001	0.000	0.000	0.000	0.000
160	B	224	VAL	0	0.017	0.023	44.990	0.000	0.000	0.000	0.000	0.000	0.000
161	B	225	LYS	1	0.938	0.973	46.280	0.001	0.001	0.000	0.000	0.000	0.000
162	B	226	ARG	1	0.796	0.893	44.379	0.002	0.002	0.000	0.000	0.000	0.000
163	B	227	VAL	0	0.019	0.010	47.904	0.001	0.001	0.000	0.000	0.000	0.000
164	B	228	GLN	0	-0.006	-0.027	50.878	0.001	0.001	0.000	0.000	0.000	0.000
165	B	229	ASN	0	0.034	0.027	49.012	0.000	0.000	0.000	0.000	0.000	0.000
166	B	230	TYR	0	-0.010	-0.004	48.888	0.000	0.000	0.000	0.000	0.000	0.000
167	B	231	VAL	0	0.026	0.009	53.816	0.000	0.000	0.000	0.000	0.000	0.000
168	B	232	GLU	-1	-0.898	-0.930	55.107	0.002	0.002	0.000	0.000	0.000	0.000
169	B	233	THR	0	-0.042	-0.016	55.427	0.001	0.001	0.000	0.000	0.000	0.000
170	B	234	LEU	0	-0.063	-0.035	57.656	0.000	0.000	0.000	0.000	0.000	0.000
171	B	235	ASP	-1	-0.876	-0.939	60.035	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	236	ALA	0	-0.031	-0.014	60.951	0.000	0.000	0.000	0.000	0.000	0.000
173	B	237	LEU	0	-0.070	-0.047	60.384	0.000	0.000	0.000	0.000	0.000	0.000
174	B	238	LYS	1	0.941	0.970	63.754	0.001	0.001	0.000	0.000	0.000	0.000
175	B	239	VAL	0	0.008	0.011	65.898	0.000	0.000	0.000	0.000	0.000	0.000
176	B	240	LYS	1	0.865	0.937	64.567	-0.004	-0.004	0.000	0.000	0.000	0.000
177	B	241	ASN	0	-0.080	-0.048	66.938	0.000	0.000	0.000	0.000	0.000	0.000
178	B	242	SER	-1	-0.943	-0.942	69.990	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:65:ACE )