FMO DATABASE

FMODB ID: 3QYRL

Calculation Name: 4HWI-B-Xray372

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: 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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1571707.387398
FMO2-HF: Nuclear repulsion	1501018.56592
FMO2-HF: Total energy	-70688.821478
FMO2-MP2: Total energy	-70893.14786

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:66:MET)

Summations of interaction energy for fragment #1(B:66:MET)

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.
-7.387	-0.969	8.724	-6.902	-8.241	-0.023

Interaction energy analysis for fragmet #1(B:66:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.000

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	68	ARG	1	0.880	0.940	2.984	-2.175	1.698	0.159	-1.888	-2.144	0.003
4	B	69	VAL	0	0.020	0.017	4.850	0.442	0.520	-0.001	-0.006	-0.072	0.000
5	B	70	ARG	1	0.833	0.888	8.086	0.886	0.886	0.000	0.000	0.000	0.000
6	B	71	ILE	0	0.022	0.006	10.663	0.092	0.092	0.000	0.000	0.000	0.000
7	B	72	LYS	1	0.916	0.975	13.804	0.224	0.224	0.000	0.000	0.000	0.000
8	B	73	TYR	0	0.029	0.011	17.245	0.015	0.015	0.000	0.000	0.000	0.000
9	B	74	GLY	0	0.062	0.038	19.602	0.003	0.003	0.000	0.000	0.000	0.000
10	B	75	ALA	0	-0.027	-0.033	22.125	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	76	VAL	0	0.021	0.026	17.442	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	77	TYR	0	-0.026	-0.023	14.420	0.002	0.002	0.000	0.000	0.000	0.000
13	B	78	HIS	0	0.061	0.032	12.912	-0.038	-0.038	0.000	0.000	0.000	0.000
14	B	79	GLU	-1	-0.839	-0.905	6.431	-1.421	-1.421	0.000	0.000	0.000	0.000
15	B	80	ILE	0	0.006	0.004	7.304	0.005	0.005	0.000	0.000	0.000	0.000
16	B	81	ASN	0	-0.002	-0.003	2.410	-2.843	-1.773	1.980	-0.947	-2.104	-0.007
17	B	82	ILE	0	0.020	-0.003	3.459	-0.413	0.666	0.047	-0.308	-0.818	-0.002
18	B	83	SER	0	0.044	0.033	1.898	-2.691	-1.292	5.736	-5.048	-2.086	-0.015
19	B	84	PRO	0	0.010	-0.011	2.514	-0.122	-1.298	0.804	1.298	-0.926	-0.002
20	B	85	GLN	0	0.038	-0.004	5.230	0.280	0.375	-0.001	-0.003	-0.091	0.000
21	B	86	ALA	0	-0.007	0.022	6.698	-0.157	-0.157	0.000	0.000	0.000	0.000
22	B	87	SER	0	-0.009	-0.035	8.506	-0.184	-0.184	0.000	0.000	0.000	0.000
23	B	88	PHE	0	0.003	-0.034	11.250	-0.049	-0.049	0.000	0.000	0.000	0.000
24	B	89	GLY	0	0.007	-0.008	13.350	-0.046	-0.046	0.000	0.000	0.000	0.000
25	B	90	GLU	-1	-0.830	-0.875	10.256	0.488	0.488	0.000	0.000	0.000	0.000
26	B	91	LEU	0	0.011	0.003	9.027	-0.053	-0.053	0.000	0.000	0.000	0.000
27	B	92	LYS	1	0.857	0.936	11.290	0.013	0.013	0.000	0.000	0.000	0.000
28	B	93	LYS	1	0.905	0.953	13.918	-0.077	-0.077	0.000	0.000	0.000	0.000
29	B	94	MET	0	-0.028	-0.009	6.780	0.050	0.050	0.000	0.000	0.000	0.000
30	B	95	LEU	0	0.023	0.010	12.011	-0.076	-0.076	0.000	0.000	0.000	0.000
31	B	96	THR	0	-0.049	-0.017	14.267	0.008	0.008	0.000	0.000	0.000	0.000
32	B	97	GLY	0	-0.020	0.005	15.677	0.007	0.007	0.000	0.000	0.000	0.000
33	B	98	PRO	0	-0.013	-0.006	13.023	0.013	0.013	0.000	0.000	0.000	0.000
34	B	99	THR	0	-0.064	-0.052	16.188	0.015	0.015	0.000	0.000	0.000	0.000
35	B	100	GLY	0	0.029	0.024	18.769	0.017	0.017	0.000	0.000	0.000	0.000
36	B	101	ILE	0	-0.012	0.011	20.375	0.021	0.021	0.000	0.000	0.000	0.000
37	B	102	HIS	0	0.118	0.068	19.905	-0.012	-0.012	0.000	0.000	0.000	0.000
38	B	103	HIS	0	0.069	0.019	17.894	0.009	0.009	0.000	0.000	0.000	0.000
39	B	104	GLN	0	-0.110	-0.067	19.485	0.008	0.008	0.000	0.000	0.000	0.000
40	B	105	ASP	-1	-0.785	-0.868	22.559	-0.054	-0.054	0.000	0.000	0.000	0.000
41	B	106	GLN	0	-0.034	-0.018	16.848	-0.028	-0.028	0.000	0.000	0.000	0.000
42	B	107	LYS	1	0.862	0.926	20.871	0.105	0.105	0.000	0.000	0.000	0.000
43	B	108	LEU	0	0.030	0.001	14.606	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	109	MET	0	-0.030	-0.001	18.720	0.030	0.030	0.000	0.000	0.000	0.000
45	B	110	TYR	0	0.008	-0.006	13.851	-0.053	-0.053	0.000	0.000	0.000	0.000
46	B	111	LYS	1	0.946	0.968	17.454	0.218	0.218	0.000	0.000	0.000	0.000
47	B	112	ASP	-1	-0.851	-0.913	19.919	-0.144	-0.144	0.000	0.000	0.000	0.000
48	B	113	LYS	1	0.933	0.970	20.764	0.079	0.079	0.000	0.000	0.000	0.000
49	B	114	GLU	-1	-0.774	-0.886	20.222	-0.088	-0.088	0.000	0.000	0.000	0.000
50	B	115	ARG	1	0.788	0.900	16.272	0.148	0.148	0.000	0.000	0.000	0.000
51	B	116	ASP	-1	-0.784	-0.875	18.761	0.020	0.020	0.000	0.000	0.000	0.000
52	B	117	SER	0	0.039	-0.007	16.804	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	118	LYS	1	0.874	0.915	16.060	-0.015	-0.015	0.000	0.000	0.000	0.000
54	B	119	ALA	0	-0.034	0.013	16.315	0.025	0.025	0.000	0.000	0.000	0.000
55	B	120	PHE	0	0.070	0.028	11.639	-0.019	-0.019	0.000	0.000	0.000	0.000
56	B	121	LEU	0	-0.021	-0.007	7.091	-0.117	-0.117	0.000	0.000	0.000	0.000
57	B	122	ASP	-1	-0.767	-0.872	8.552	0.241	0.241	0.000	0.000	0.000	0.000
58	B	123	VAL	0	-0.029	-0.015	10.201	-0.064	-0.064	0.000	0.000	0.000	0.000
59	B	124	SER	0	-0.076	-0.041	13.109	-0.030	-0.030	0.000	0.000	0.000	0.000
60	B	125	GLY	0	-0.031	-0.022	13.339	-0.023	-0.023	0.000	0.000	0.000	0.000
61	B	126	VAL	0	-0.117	-0.046	8.904	-0.061	-0.061	0.000	0.000	0.000	0.000
62	B	127	LYS	1	1.006	1.000	8.909	0.322	0.322	0.000	0.000	0.000	0.000
63	B	128	ASP	-1	-0.680	-0.821	5.542	-1.549	-1.549	0.000	0.000	0.000	0.000
64	B	129	LYS	1	0.760	0.860	7.558	1.071	1.071	0.000	0.000	0.000	0.000
65	B	130	SER	0	0.006	0.020	9.403	0.141	0.141	0.000	0.000	0.000	0.000
66	B	131	LYS	1	0.947	0.978	11.374	0.310	0.310	0.000	0.000	0.000	0.000
67	B	132	MET	0	-0.039	-0.018	13.234	0.038	0.038	0.000	0.000	0.000	0.000
68	B	133	VAL	0	-0.031	-0.012	15.578	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	134	LEU	0	0.001	0.012	17.084	0.014	0.014	0.000	0.000	0.000	0.000
70	B	135	ILE	0	-0.045	-0.028	19.111	0.002	0.002	0.000	0.000	0.000	0.000
71	B	136	GLU	-1	-0.874	-0.937	22.701	-0.110	-0.110	0.000	0.000	0.000	0.000
72	B	137	ASP	-1	-0.894	-0.972	24.399	-0.058	-0.058	0.000	0.000	0.000	0.000
73	B	138	PRO	0	0.050	0.022	27.113	0.006	0.006	0.000	0.000	0.000	0.000
74	B	139	LEU	0	-0.016	-0.002	29.641	0.008	0.008	0.000	0.000	0.000	0.000
75	B	140	SER	0	-0.019	-0.016	26.287	0.008	0.008	0.000	0.000	0.000	0.000
76	B	141	GLN	0	0.009	-0.006	28.247	0.011	0.011	0.000	0.000	0.000	0.000
77	B	142	GLU	-1	-0.852	-0.936	30.234	-0.013	-0.013	0.000	0.000	0.000	0.000
78	B	143	LYS	1	0.873	0.949	24.840	0.059	0.059	0.000	0.000	0.000	0.000
79	B	144	ARG	1	0.939	0.966	26.281	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	145	PHE	0	-0.002	-0.022	28.502	0.008	0.008	0.000	0.000	0.000	0.000
81	B	146	LEU	0	-0.031	-0.009	31.784	0.004	0.004	0.000	0.000	0.000	0.000
82	B	147	GLU	-1	-0.832	-0.909	26.854	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	148	MET	0	-0.029	-0.009	28.738	0.008	0.008	0.000	0.000	0.000	0.000
84	B	149	ARG	1	0.977	1.007	30.526	0.005	0.005	0.000	0.000	0.000	0.000
85	B	150	LYS	1	0.839	0.906	30.507	0.012	0.012	0.000	0.000	0.000	0.000
86	B	151	ILE	0	0.006	0.006	26.593	0.003	0.003	0.000	0.000	0.000	0.000
87	B	152	ALA	0	0.022	0.012	30.911	0.004	0.004	0.000	0.000	0.000	0.000
88	B	153	LYS	1	0.847	0.920	33.816	-0.011	-0.011	0.000	0.000	0.000	0.000
89	B	154	THR	0	-0.035	-0.036	31.815	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	155	GLU	-1	-0.866	-0.933	31.377	0.057	0.057	0.000	0.000	0.000	0.000
91	B	156	LYS	1	0.928	0.972	34.213	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	157	ALA	0	0.011	0.004	37.802	0.000	0.000	0.000	0.000	0.000	0.000
93	B	158	SER	0	0.048	0.022	34.236	0.000	0.000	0.000	0.000	0.000	0.000
94	B	159	LYS	1	0.858	0.905	36.954	-0.042	-0.042	0.000	0.000	0.000	0.000
95	B	160	ALA	0	-0.006	-0.003	38.354	0.000	0.000	0.000	0.000	0.000	0.000
96	B	161	ILE	0	-0.003	-0.002	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	162	SER	0	-0.046	-0.028	38.134	0.001	0.001	0.000	0.000	0.000	0.000
98	B	163	ASP	-1	-0.811	-0.881	40.561	0.041	0.041	0.000	0.000	0.000	0.000
99	B	164	ILE	0	0.001	0.002	43.440	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	165	SER	0	-0.011	-0.004	42.267	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	166	LEU	0	-0.010	0.002	41.661	0.000	0.000	0.000	0.000	0.000	0.000
102	B	167	GLU	-1	-0.780	-0.841	45.258	0.028	0.028	0.000	0.000	0.000	0.000
103	B	168	VAL	0	-0.015	-0.024	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	169	ASP	-1	-0.848	-0.902	44.590	0.040	0.040	0.000	0.000	0.000	0.000
105	B	170	ARG	1	0.778	0.859	48.136	-0.030	-0.030	0.000	0.000	0.000	0.000
106	B	171	LEU	0	-0.031	-0.021	51.054	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	172	GLY	0	0.076	0.035	51.501	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	173	GLY	0	-0.021	0.000	52.043	0.000	0.000	0.000	0.000	0.000	0.000
109	B	174	ARG	1	0.928	0.957	53.201	-0.024	-0.024	0.000	0.000	0.000	0.000
110	B	175	VAL	0	0.015	0.024	55.283	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	176	SER	0	0.022	-0.003	53.512	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	177	ALA	0	-0.049	-0.021	55.999	0.000	0.000	0.000	0.000	0.000	0.000
113	B	178	PHE	0	0.023	-0.023	58.431	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	179	GLU	-1	-0.875	-0.928	56.629	0.023	0.023	0.000	0.000	0.000	0.000
115	B	180	MET	0	-0.067	-0.026	58.656	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	181	VAL	0	0.021	-0.007	60.607	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	182	THR	0	-0.017	0.000	63.664	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	183	LYS	1	0.925	0.965	59.459	-0.025	-0.025	0.000	0.000	0.000	0.000
119	B	184	LYS	1	0.865	0.929	61.089	-0.027	-0.027	0.000	0.000	0.000	0.000
120	B	185	GLY	0	0.020	0.022	65.781	0.000	0.000	0.000	0.000	0.000	0.000
121	B	186	GLY	0	-0.014	0.006	67.594	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	187	LYS	1	0.957	0.964	68.750	-0.016	-0.016	0.000	0.000	0.000	0.000
123	B	188	ILE	0	0.009	0.023	63.544	0.000	0.000	0.000	0.000	0.000	0.000
124	B	189	ALA	0	-0.016	-0.002	67.488	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	190	GLU	-1	-0.760	-0.882	67.441	0.014	0.014	0.000	0.000	0.000	0.000
126	B	191	LYS	1	0.914	0.947	67.293	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	192	ASP	-1	-0.849	-0.916	64.291	0.018	0.018	0.000	0.000	0.000	0.000
128	B	193	LEU	0	-0.009	-0.001	62.892	0.001	0.001	0.000	0.000	0.000	0.000
129	B	194	VAL	0	0.031	0.015	62.433	0.000	0.000	0.000	0.000	0.000	0.000
130	B	195	THR	0	-0.001	-0.008	61.407	0.000	0.000	0.000	0.000	0.000	0.000
131	B	196	VAL	0	-0.050	-0.029	57.238	0.000	0.000	0.000	0.000	0.000	0.000
132	B	197	ILE	0	0.051	0.035	57.939	0.001	0.001	0.000	0.000	0.000	0.000
133	B	198	GLU	-1	-0.913	-0.957	58.394	0.014	0.014	0.000	0.000	0.000	0.000
134	B	199	LEU	0	-0.070	-0.041	56.345	0.000	0.000	0.000	0.000	0.000	0.000
135	B	200	LEU	0	0.012	0.000	52.903	0.001	0.001	0.000	0.000	0.000	0.000
136	B	201	MET	0	0.019	0.012	53.846	0.000	0.000	0.000	0.000	0.000	0.000
137	B	202	ASN	0	-0.011	-0.010	54.824	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	203	GLU	-1	-0.793	-0.878	50.051	0.024	0.024	0.000	0.000	0.000	0.000
139	B	204	LEU	0	-0.016	-0.008	49.971	0.001	0.001	0.000	0.000	0.000	0.000
140	B	205	ILE	0	0.024	0.005	50.667	0.000	0.000	0.000	0.000	0.000	0.000
141	B	206	LYS	1	0.792	0.879	48.681	-0.024	-0.024	0.000	0.000	0.000	0.000
142	B	207	LEU	0	-0.024	-0.017	44.907	0.000	0.000	0.000	0.000	0.000	0.000
143	B	208	ASP	-1	-0.896	-0.944	46.435	0.014	0.014	0.000	0.000	0.000	0.000
144	B	209	ALA	0	-0.041	-0.006	48.382	-0.002	-0.002	0.000	0.000	0.000	0.000
145	B	210	ILE	0	-0.074	-0.024	41.883	0.000	0.000	0.000	0.000	0.000	0.000
146	B	211	VAL	0	-0.028	-0.013	41.247	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	212	ALA	0	0.015	0.001	39.114	0.002	0.002	0.000	0.000	0.000	0.000
148	B	213	GLU	-1	-0.872	-0.930	35.297	0.010	0.010	0.000	0.000	0.000	0.000
149	B	214	GLY	0	0.027	0.001	34.093	0.003	0.003	0.000	0.000	0.000	0.000
150	B	215	ASP	-1	-0.852	-0.935	31.070	0.034	0.034	0.000	0.000	0.000	0.000
151	B	216	VAL	0	0.037	0.027	34.230	0.001	0.001	0.000	0.000	0.000	0.000
152	B	217	LYS	1	0.937	0.976	36.509	-0.010	-0.010	0.000	0.000	0.000	0.000
153	B	218	LEU	0	-0.035	-0.015	35.121	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	219	GLN	0	0.066	0.018	36.603	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	220	ARG	1	0.857	0.934	39.164	-0.016	-0.016	0.000	0.000	0.000	0.000
156	B	221	LYS	1	0.946	0.956	41.610	-0.017	-0.017	0.000	0.000	0.000	0.000
157	B	222	MET	0	-0.020	0.002	38.245	0.000	0.000	0.000	0.000	0.000	0.000
158	B	223	GLN	0	0.069	0.037	41.530	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	224	VAL	0	0.008	0.020	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	225	LYS	1	0.874	0.939	46.468	-0.019	-0.019	0.000	0.000	0.000	0.000
161	B	226	ARG	1	0.817	0.890	44.816	-0.036	-0.036	0.000	0.000	0.000	0.000
162	B	227	VAL	0	0.012	0.006	48.352	0.000	0.000	0.000	0.000	0.000	0.000
163	B	228	GLN	0	0.022	0.001	51.131	0.000	0.000	0.000	0.000	0.000	0.000
164	B	229	ASN	0	0.035	0.022	50.195	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	230	TYR	0	0.017	0.008	49.329	0.000	0.000	0.000	0.000	0.000	0.000
166	B	231	VAL	0	0.031	0.009	54.415	0.000	0.000	0.000	0.000	0.000	0.000
167	B	232	GLU	-1	-0.910	-0.935	55.525	0.017	0.017	0.000	0.000	0.000	0.000
168	B	233	THR	0	-0.050	-0.024	56.078	0.000	0.000	0.000	0.000	0.000	0.000
169	B	234	LEU	0	-0.048	-0.029	57.883	0.000	0.000	0.000	0.000	0.000	0.000
170	B	235	ASP	-1	-0.871	-0.939	60.673	0.014	0.014	0.000	0.000	0.000	0.000
171	B	236	ALA	0	-0.034	-0.012	61.716	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	237	LEU	0	-0.062	-0.040	61.177	0.000	0.000	0.000	0.000	0.000	0.000
173	B	238	LYS	1	0.881	0.925	64.595	-0.013	-0.013	0.000	0.000	0.000	0.000
174	B	239	VAL	0	-0.002	0.006	66.576	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	240	LYS	1	0.885	0.955	66.049	-0.017	-0.017	0.000	0.000	0.000	0.000
176	B	241	ASN	0	-0.053	-0.029	67.670	0.000	0.000	0.000	0.000	0.000	0.000
177	B	242	SER	0	-0.045	-0.011	70.742	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:66:MET)