FMO DATABASE

FMODB ID: QY6KY

Calculation Name: 4W6R-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6R

Chain ID: M

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptH
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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1945291.398145
FMO2-HF: Nuclear repulsion	1873263.901428
FMO2-HF: Total energy	-72027.496717
FMO2-MP2: Total energy	-72239.813493

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(M:6:GLU)

Summations of interaction energy for fragment #1(M:6:GLU)

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.
-26.67	-23.134	0.496	-1.642	-2.39	0.003

Interaction energy analysis for fragmet #1(M:6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.940 / q_NPA : -0.991

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	M	8	PHE	0	-0.017	-0.012	3.221	-8.255	-5.725	-0.011	-1.154	-1.366	0.001
4	M	9	THR	0	-0.058	-0.007	2.558	-7.512	-6.548	0.508	-0.486	-0.985	0.002
5	M	10	GLY	0	-0.003	0.001	5.250	-1.945	-1.903	-0.001	-0.002	-0.039	0.000
6	M	11	VAL	0	-0.012	-0.015	9.009	-0.604	-0.604	0.000	0.000	0.000	0.000
7	M	12	VAL	0	0.033	0.019	8.175	0.151	0.151	0.000	0.000	0.000	0.000
8	M	13	PRO	0	-0.035	-0.014	11.389	-1.214	-1.214	0.000	0.000	0.000	0.000
9	M	14	ILE	0	0.014	0.005	13.696	0.629	0.629	0.000	0.000	0.000	0.000
10	M	15	LEU	0	0.015	0.017	15.896	-0.918	-0.918	0.000	0.000	0.000	0.000
11	M	16	ILE	0	-0.045	-0.013	18.140	0.361	0.361	0.000	0.000	0.000	0.000
12	M	17	GLU	-1	-0.962	-0.997	20.510	11.462	11.462	0.000	0.000	0.000	0.000
13	M	18	LEU	0	-0.017	-0.001	23.254	0.219	0.219	0.000	0.000	0.000	0.000
14	M	19	ASP	-1	-0.859	-0.936	25.826	9.857	9.857	0.000	0.000	0.000	0.000
15	M	20	GLY	0	0.011	-0.026	29.010	0.135	0.135	0.000	0.000	0.000	0.000
16	M	21	ASP	-1	-0.879	-0.938	31.623	8.269	8.269	0.000	0.000	0.000	0.000
17	M	22	VAL	0	-0.009	-0.021	34.497	0.050	0.050	0.000	0.000	0.000	0.000
18	M	23	ASN	0	-0.015	-0.001	36.905	-0.016	-0.016	0.000	0.000	0.000	0.000
19	M	24	GLY	0	-0.001	0.011	39.493	-0.188	-0.188	0.000	0.000	0.000	0.000
20	M	25	HIS	0	-0.026	-0.021	39.502	-0.009	-0.009	0.000	0.000	0.000	0.000
21	M	26	LYS	1	0.949	0.985	36.346	-7.311	-7.311	0.000	0.000	0.000	0.000
22	M	27	PHE	0	-0.050	-0.031	34.091	-0.154	-0.154	0.000	0.000	0.000	0.000
23	M	28	PHE	0	-0.014	0.023	30.037	0.118	0.118	0.000	0.000	0.000	0.000
24	M	29	VAL	0	-0.038	-0.023	26.426	-0.180	-0.180	0.000	0.000	0.000	0.000
25	M	30	ARG	1	0.991	0.999	24.198	-11.401	-11.401	0.000	0.000	0.000	0.000
26	M	31	GLY	0	-0.049	-0.038	23.654	-0.363	-0.363	0.000	0.000	0.000	0.000
27	M	32	GLU	-1	-1.003	-0.999	21.681	12.261	12.261	0.000	0.000	0.000	0.000
28	M	33	GLY	0	0.059	0.041	16.833	-0.006	-0.006	0.000	0.000	0.000	0.000
29	M	43	SER	0	-0.012	-0.017	18.465	-0.010	-0.010	0.000	0.000	0.000	0.000
30	M	44	LEU	0	-0.025	-0.017	17.772	0.500	0.500	0.000	0.000	0.000	0.000
31	M	45	LYS	1	0.855	0.940	21.511	-10.814	-10.814	0.000	0.000	0.000	0.000
32	M	46	PHE	0	0.024	0.001	21.712	0.205	0.205	0.000	0.000	0.000	0.000
33	M	47	ILE	0	0.016	-0.007	26.692	-0.380	-0.380	0.000	0.000	0.000	0.000
34	M	48	ALA	0	0.025	0.025	29.792	0.183	0.183	0.000	0.000	0.000	0.000
35	M	49	THR	0	-0.078	-0.048	30.562	-0.221	-0.221	0.000	0.000	0.000	0.000
36	M	50	THR	0	0.015	0.020	33.216	-0.221	-0.221	0.000	0.000	0.000	0.000
37	M	51	GLY	0	0.023	-0.003	35.512	-0.253	-0.253	0.000	0.000	0.000	0.000
38	M	52	LYS	1	0.782	0.889	36.326	-7.778	-7.778	0.000	0.000	0.000	0.000
39	M	53	LEU	0	-0.004	0.002	31.418	0.006	0.006	0.000	0.000	0.000	0.000
40	M	54	PRO	0	-0.031	0.010	34.017	-0.239	-0.239	0.000	0.000	0.000	0.000
41	M	55	VAL	0	0.042	-0.001	33.561	0.171	0.171	0.000	0.000	0.000	0.000
42	M	56	PRO	0	0.015	0.023	34.392	0.125	0.125	0.000	0.000	0.000	0.000
43	M	57	TRP	0	0.102	0.036	28.255	0.298	0.298	0.000	0.000	0.000	0.000
44	M	58	PRO	0	0.008	-0.005	29.377	0.328	0.328	0.000	0.000	0.000	0.000
45	M	59	THR	0	-0.045	-0.040	28.811	0.267	0.267	0.000	0.000	0.000	0.000
46	M	60	LEU	0	0.048	0.027	27.619	0.119	0.119	0.000	0.000	0.000	0.000
47	M	61	VAL	0	0.034	0.047	23.795	0.407	0.407	0.000	0.000	0.000	0.000
48	M	62	THR	0	-0.030	-0.038	22.900	0.472	0.472	0.000	0.000	0.000	0.000
49	M	63	THR	0	-0.100	-0.055	22.267	0.375	0.375	0.000	0.000	0.000	0.000
50	M	64	LEU	0	0.032	0.028	22.148	0.360	0.360	0.000	0.000	0.000	0.000
51	M	65	ALA	0	-0.029	-0.021	18.273	0.618	0.618	0.000	0.000	0.000	0.000
52	M	68	VAL	0	0.082	0.023	13.669	0.319	0.319	0.000	0.000	0.000	0.000
53	M	69	GLN	0	-0.037	-0.027	13.679	-0.316	-0.316	0.000	0.000	0.000	0.000
54	M	70	CYS	0	-0.003	0.011	8.629	-0.273	-0.273	0.000	0.000	0.000	0.000
55	M	71	PHE	0	0.076	0.044	8.587	1.709	1.709	0.000	0.000	0.000	0.000
56	M	72	SER	0	-0.042	-0.002	10.669	-1.041	-1.041	0.000	0.000	0.000	0.000
57	M	73	ARG	1	0.964	0.994	9.654	-16.795	-16.795	0.000	0.000	0.000	0.000
58	M	74	TYR	0	0.016	-0.010	7.455	-2.525	-2.525	0.000	0.000	0.000	0.000
59	M	75	PRO	0	-0.045	-0.029	10.453	0.782	0.782	0.000	0.000	0.000	0.000
60	M	76	ASP	-1	-0.865	-0.939	12.311	21.953	21.953	0.000	0.000	0.000	0.000
61	M	77	HIS	0	-0.013	-0.021	13.460	0.980	0.980	0.000	0.000	0.000	0.000
62	M	78	MET	0	-0.056	-0.023	13.189	-0.924	-0.924	0.000	0.000	0.000	0.000
63	M	79	LYS	1	0.918	0.987	8.746	-28.543	-28.543	0.000	0.000	0.000	0.000
64	M	80	ARG	1	1.004	1.015	8.575	-19.448	-19.448	0.000	0.000	0.000	0.000
65	M	96	ARG	1	0.841	0.895	20.311	-12.252	-12.252	0.000	0.000	0.000	0.000
66	M	97	THR	0	-0.067	-0.035	25.780	-0.267	-0.267	0.000	0.000	0.000	0.000
67	M	98	ILE	0	-0.002	-0.009	26.707	0.117	0.117	0.000	0.000	0.000	0.000
68	M	99	TYR	0	0.037	0.017	30.465	-0.258	-0.258	0.000	0.000	0.000	0.000
69	M	100	PHE	0	-0.011	-0.004	32.058	0.109	0.109	0.000	0.000	0.000	0.000
70	M	101	LYS	1	0.943	1.008	35.457	-7.406	-7.406	0.000	0.000	0.000	0.000
71	M	102	CYS	0	-0.133	-0.094	37.722	-0.123	-0.123	0.000	0.000	0.000	0.000
72	M	103	ASP	-1	-0.865	-0.946	38.282	7.293	7.293	0.000	0.000	0.000	0.000
73	M	104	GLY	0	0.099	0.043	37.878	-0.113	-0.113	0.000	0.000	0.000	0.000
74	M	105	THR	0	-0.072	-0.038	34.347	0.215	0.215	0.000	0.000	0.000	0.000
75	M	106	TYR	0	0.017	0.000	29.603	-0.130	-0.130	0.000	0.000	0.000	0.000
76	M	107	LYS	1	0.931	0.967	29.735	-8.368	-8.368	0.000	0.000	0.000	0.000
77	M	108	THR	0	0.008	0.003	24.880	0.016	0.016	0.000	0.000	0.000	0.000
78	M	109	ARG	1	0.898	0.942	23.395	-11.311	-11.311	0.000	0.000	0.000	0.000
79	M	110	ALA	0	0.013	0.001	20.033	-0.184	-0.184	0.000	0.000	0.000	0.000
80	M	111	GLU	-1	-0.870	-0.931	17.814	14.249	14.249	0.000	0.000	0.000	0.000
81	M	112	VAL	0	0.042	0.029	12.593	0.218	0.218	0.000	0.000	0.000	0.000
82	M	113	LYS	1	0.805	0.894	13.536	-14.336	-14.336	0.000	0.000	0.000	0.000
83	M	114	PHE	0	-0.046	-0.016	13.621	-0.341	-0.341	0.000	0.000	0.000	0.000
84	M	115	GLU	-1	-0.867	-0.956	7.456	29.871	29.871	0.000	0.000	0.000	0.000
85	M	116	GLY	0	-0.050	-0.010	9.316	1.542	1.542	0.000	0.000	0.000	0.000
86	M	117	ASP	-1	-0.922	-0.967	11.929	18.350	18.350	0.000	0.000	0.000	0.000
87	M	118	THR	0	-0.042	-0.007	12.086	1.033	1.033	0.000	0.000	0.000	0.000
88	M	119	LEU	0	-0.004	0.015	9.820	-0.080	-0.080	0.000	0.000	0.000	0.000
89	M	120	VAL	0	-0.017	-0.028	13.045	-1.021	-1.021	0.000	0.000	0.000	0.000
90	M	121	ASN	0	0.020	0.002	16.131	0.791	0.791	0.000	0.000	0.000	0.000
91	M	122	ARG	1	0.958	1.012	18.413	-13.621	-13.621	0.000	0.000	0.000	0.000
92	M	123	ILE	0	-0.015	-0.021	21.614	0.152	0.152	0.000	0.000	0.000	0.000
93	M	124	GLU	-1	-0.878	-0.927	23.762	10.154	10.154	0.000	0.000	0.000	0.000
94	M	125	LEU	0	-0.012	-0.023	27.109	0.066	0.066	0.000	0.000	0.000	0.000
95	M	126	LYS	1	0.958	0.981	29.679	-9.360	-9.360	0.000	0.000	0.000	0.000
96	M	127	GLY	0	0.009	-0.002	33.022	0.113	0.113	0.000	0.000	0.000	0.000
97	M	128	ILE	0	-0.044	-0.024	35.267	-0.187	-0.187	0.000	0.000	0.000	0.000
98	M	129	ASP	-1	-0.873	-0.945	38.064	7.441	7.441	0.000	0.000	0.000	0.000
99	M	130	PHE	0	-0.016	0.029	34.749	0.005	0.005	0.000	0.000	0.000	0.000
100	M	131	LYS	1	0.863	0.913	40.768	-6.349	-6.349	0.000	0.000	0.000	0.000
101	M	132	GLU	-1	-0.856	-0.933	43.740	6.301	6.301	0.000	0.000	0.000	0.000
102	M	133	ASP	-1	-0.845	-0.889	44.672	6.539	6.539	0.000	0.000	0.000	0.000
103	M	134	GLY	0	0.042	0.014	43.251	0.154	0.154	0.000	0.000	0.000	0.000
104	M	135	ASN	0	-0.032	-0.042	41.334	-0.224	-0.224	0.000	0.000	0.000	0.000
105	M	136	ILE	0	0.015	0.012	35.296	0.103	0.103	0.000	0.000	0.000	0.000
106	M	137	LEU	0	-0.020	-0.013	38.484	0.089	0.089	0.000	0.000	0.000	0.000
107	M	138	GLY	0	0.026	0.019	40.840	-0.078	-0.078	0.000	0.000	0.000	0.000
108	M	139	HIS	0	-0.127	-0.069	39.343	0.069	0.069	0.000	0.000	0.000	0.000
109	M	140	LYS	1	0.886	0.959	40.268	-6.706	-6.706	0.000	0.000	0.000	0.000
110	M	141	LEU	0	-0.064	-0.022	34.210	0.043	0.043	0.000	0.000	0.000	0.000
111	M	142	GLU	-1	-0.812	-0.898	35.919	7.842	7.842	0.000	0.000	0.000	0.000
112	M	143	TYR	0	-0.063	-0.038	33.111	0.222	0.222	0.000	0.000	0.000	0.000
113	M	144	ASN	0	0.016	-0.019	30.857	0.042	0.042	0.000	0.000	0.000	0.000
114	M	145	PHE	0	-0.023	-0.001	25.825	-0.151	-0.151	0.000	0.000	0.000	0.000
115	M	146	ASN	0	-0.027	-0.022	28.495	0.116	0.116	0.000	0.000	0.000	0.000
116	M	147	SER	0	-0.120	-0.133	24.245	0.391	0.391	0.000	0.000	0.000	0.000
117	M	148	HIS	0	0.076	0.048	24.598	-0.678	-0.678	0.000	0.000	0.000	0.000
118	M	149	LYS	1	0.955	0.991	22.531	-9.899	-9.899	0.000	0.000	0.000	0.000
119	M	150	VAL	0	-0.007	-0.003	19.385	-0.427	-0.427	0.000	0.000	0.000	0.000
120	M	151	TYR	0	0.027	0.018	20.050	0.440	0.440	0.000	0.000	0.000	0.000
121	M	152	ILE	0	0.041	0.019	15.361	-0.186	-0.186	0.000	0.000	0.000	0.000
122	M	153	THR	0	-0.035	-0.012	19.436	-0.261	-0.261	0.000	0.000	0.000	0.000
123	M	154	ALA	0	0.045	0.017	19.162	0.248	0.248	0.000	0.000	0.000	0.000
124	M	155	ASP	-1	-0.846	-0.944	19.971	11.257	11.257	0.000	0.000	0.000	0.000
125	M	156	LYS	1	0.972	0.964	21.604	-11.896	-11.896	0.000	0.000	0.000	0.000
126	M	157	GLN	0	-0.032	0.029	22.752	0.021	0.021	0.000	0.000	0.000	0.000
127	M	158	ASN	0	0.013	-0.013	21.909	-0.365	-0.365	0.000	0.000	0.000	0.000
128	M	159	ASN	0	-0.073	-0.027	19.258	0.242	0.242	0.000	0.000	0.000	0.000
129	M	160	GLY	0	0.041	0.014	17.224	0.792	0.792	0.000	0.000	0.000	0.000
130	M	161	ILE	0	-0.035	-0.014	14.524	-0.017	-0.017	0.000	0.000	0.000	0.000
131	M	162	LYS	1	0.886	0.955	18.773	-11.279	-11.279	0.000	0.000	0.000	0.000
132	M	163	ALA	0	0.040	0.005	20.112	0.400	0.400	0.000	0.000	0.000	0.000
133	M	164	ASN	0	-0.022	-0.006	22.085	-0.192	-0.192	0.000	0.000	0.000	0.000
134	M	165	PHE	0	-0.016	-0.010	23.020	0.230	0.230	0.000	0.000	0.000	0.000
135	M	166	THR	0	0.004	0.004	26.539	-0.208	-0.208	0.000	0.000	0.000	0.000
136	M	167	ILE	0	-0.026	0.011	25.686	0.107	0.107	0.000	0.000	0.000	0.000
137	M	168	ARG	1	0.943	0.947	29.586	-8.583	-8.583	0.000	0.000	0.000	0.000
138	M	169	HIS	0	-0.027	-0.007	29.661	0.164	0.164	0.000	0.000	0.000	0.000
139	M	170	ASN	0	0.078	0.048	33.802	-0.110	-0.110	0.000	0.000	0.000	0.000
140	M	171	VAL	0	-0.037	-0.011	36.365	0.060	0.060	0.000	0.000	0.000	0.000
141	M	172	GLU	-1	-0.885	-0.952	39.603	7.214	7.214	0.000	0.000	0.000	0.000
142	M	173	ASP	-1	-0.948	-0.963	41.835	6.424	6.424	0.000	0.000	0.000	0.000
143	M	174	GLY	0	-0.025	-0.009	42.269	-0.124	-0.124	0.000	0.000	0.000	0.000
144	M	175	SER	0	-0.064	-0.019	42.214	0.092	0.092	0.000	0.000	0.000	0.000
145	M	176	VAL	0	0.004	-0.020	36.209	0.177	0.177	0.000	0.000	0.000	0.000
146	M	177	GLN	0	0.030	0.015	36.588	-0.314	-0.314	0.000	0.000	0.000	0.000
147	M	178	LEU	0	-0.025	-0.033	33.125	0.180	0.180	0.000	0.000	0.000	0.000
148	M	179	ALA	0	0.058	0.025	30.984	-0.129	-0.129	0.000	0.000	0.000	0.000
149	M	180	ASP	-1	-0.907	-0.925	30.384	8.970	8.970	0.000	0.000	0.000	0.000
150	M	181	HIS	0	-0.008	-0.004	25.571	0.194	0.194	0.000	0.000	0.000	0.000
151	M	182	TYR	0	-0.037	-0.020	27.148	0.112	0.112	0.000	0.000	0.000	0.000
152	M	183	GLN	0	0.062	0.039	18.697	-0.227	-0.227	0.000	0.000	0.000	0.000
153	M	201	LEU	0	0.002	-0.009	14.257	0.244	0.244	0.000	0.000	0.000	0.000
154	M	202	SER	0	-0.065	-0.028	18.112	-0.747	-0.747	0.000	0.000	0.000	0.000
155	M	203	THR	0	0.017	-0.018	18.915	0.453	0.453	0.000	0.000	0.000	0.000
156	M	204	GLN	0	0.032	0.068	20.781	-0.312	-0.312	0.000	0.000	0.000	0.000
157	M	205	THR	0	0.025	0.015	21.703	0.468	0.468	0.000	0.000	0.000	0.000
158	M	206	ILE	0	0.004	0.013	24.063	-0.423	-0.423	0.000	0.000	0.000	0.000
159	M	207	LEU	0	-0.025	-0.001	25.879	0.293	0.293	0.000	0.000	0.000	0.000
160	M	208	SER	0	-0.028	-0.010	28.079	-0.277	-0.277	0.000	0.000	0.000	0.000
161	M	209	LYS	1	0.960	0.969	30.153	-8.023	-8.023	0.000	0.000	0.000	0.000
162	M	210	ASP	-1	-0.838	-0.915	31.055	9.223	9.223	0.000	0.000	0.000	0.000
163	M	211	LEU	0	-0.019	-0.050	32.863	-0.193	-0.193	0.000	0.000	0.000	0.000
164	M	212	ASN	0	-0.068	-0.010	35.544	-0.149	-0.149	0.000	0.000	0.000	0.000
165	M	213	GLU	-1	-0.829	-0.896	31.756	9.510	9.510	0.000	0.000	0.000	0.000
166	M	214	LYS	1	0.940	0.952	36.103	-7.118	-7.118	0.000	0.000	0.000	0.000
167	M	215	ARG	1	0.934	0.981	32.053	-9.165	-9.165	0.000	0.000	0.000	0.000
168	M	216	ASP	-1	-0.712	-0.834	34.927	8.374	8.374	0.000	0.000	0.000	0.000
169	M	217	HIS	0	-0.017	-0.003	30.632	0.297	0.297	0.000	0.000	0.000	0.000
170	M	218	MET	0	0.006	0.020	26.700	-0.085	-0.085	0.000	0.000	0.000	0.000
171	M	219	VAL	0	0.018	0.030	26.013	0.353	0.353	0.000	0.000	0.000	0.000
172	M	220	LEU	0	-0.063	-0.037	21.839	-0.331	-0.331	0.000	0.000	0.000	0.000
173	M	221	LEU	0	0.042	0.015	21.496	0.517	0.517	0.000	0.000	0.000	0.000
174	M	222	GLU	-1	-0.890	-0.957	18.973	12.827	12.827	0.000	0.000	0.000	0.000
175	M	223	TYR	0	-0.010	0.008	17.456	0.883	0.883	0.000	0.000	0.000	0.000
176	M	224	VAL	0	-0.002	-0.004	15.495	-0.684	-0.684	0.000	0.000	0.000	0.000
177	M	225	THR	0	0.004	0.003	14.666	0.995	0.995	0.000	0.000	0.000	0.000
178	M	226	ALA	0	0.025	0.022	13.925	-0.714	-0.714	0.000	0.000	0.000	0.000
179	M	227	ALA	0	0.011	-0.020	15.730	0.096	0.096	0.000	0.000	0.000	0.000
180	M	228	GLY	0	-0.005	0.002	18.511	-0.036	-0.036	0.000	0.000	0.000	0.000
181	M	229	ILE	0	-0.003	0.001	16.789	-0.393	-0.393	0.000	0.000	0.000	0.000
182	M	230	THR	0	-0.003	0.009	19.421	0.406	0.406	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:6:GLU)