FMO DATABASE

FMODB ID: 176VZ

Calculation Name: 4AEZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEZ

Chain ID: B

ChEMBL ID:

UniProt ID: O14417

Base Structure: X-ray

Registration Date: 2023-06-22

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2062529.170591
FMO2-HF: Nuclear repulsion	1988771.359354
FMO2-HF: Total energy	-73757.811237
FMO2-MP2: Total energy	-73972.433618

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:13:LYS)

Summations of interaction energy for fragment #1(B:13:LYS)

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.
2.631	9.0509999999999	2.656	-3.243	-5.83	-0.007

Interaction energy analysis for fragmet #1(B:13:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.035 / q_NPA : 0.999

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	15	SER	0	0.018	0.000	3.423	6.865	8.741	0.039	-0.631	-1.284	0.002
4	B	16	SER	0	0.091	0.036	2.189	-2.292	-0.277	2.350	-1.849	-2.516	-0.007
5	B	17	LYS	1	0.947	1.007	3.557	32.229	32.541	0.003	-0.055	-0.261	0.000
6	B	18	LEU	0	-0.014	-0.007	5.672	3.793	3.793	0.000	0.000	0.000	0.000
7	B	19	VAL	0	0.029	0.012	6.986	2.671	2.671	0.000	0.000	0.000	0.000
8	B	20	SER	0	0.013	-0.007	6.681	2.558	2.558	0.000	0.000	0.000	0.000
9	B	21	GLU	-1	-0.927	-0.968	9.175	-19.983	-19.983	0.000	0.000	0.000	0.000
10	B	22	PHE	0	0.001	-0.001	11.187	1.632	1.632	0.000	0.000	0.000	0.000
11	B	23	PHE	0	0.044	0.009	10.754	1.165	1.165	0.000	0.000	0.000	0.000
12	B	24	GLU	-1	-0.898	-0.945	13.417	-15.867	-15.867	0.000	0.000	0.000	0.000
13	B	25	TYR	0	-0.020	-0.027	15.223	0.938	0.938	0.000	0.000	0.000	0.000
14	B	26	ALA	0	-0.004	0.011	16.729	0.900	0.900	0.000	0.000	0.000	0.000
15	B	27	VAL	0	0.038	0.015	17.432	0.730	0.730	0.000	0.000	0.000	0.000
16	B	28	ASN	0	-0.001	-0.010	19.108	1.169	1.169	0.000	0.000	0.000	0.000
17	B	29	SER	0	-0.031	-0.015	21.131	0.593	0.593	0.000	0.000	0.000	0.000
18	B	30	ILE	0	0.004	0.007	21.124	0.464	0.464	0.000	0.000	0.000	0.000
19	B	31	LEU	0	-0.008	-0.003	23.031	0.461	0.461	0.000	0.000	0.000	0.000
20	B	32	PHE	0	-0.015	0.000	25.647	0.424	0.424	0.000	0.000	0.000	0.000
21	B	33	GLN	0	-0.037	-0.036	25.857	0.257	0.257	0.000	0.000	0.000	0.000
22	B	34	ARG	1	0.751	0.863	27.407	9.636	9.636	0.000	0.000	0.000	0.000
23	B	35	GLY	0	0.027	0.024	29.973	0.235	0.235	0.000	0.000	0.000	0.000
24	B	36	ILE	0	-0.057	-0.017	27.539	0.163	0.163	0.000	0.000	0.000	0.000
25	B	37	TYR	0	0.002	-0.007	26.329	-0.024	-0.024	0.000	0.000	0.000	0.000
26	B	38	PRO	0	0.062	0.026	30.856	-0.078	-0.078	0.000	0.000	0.000	0.000
27	B	39	ALA	0	0.015	-0.009	31.646	-0.231	-0.231	0.000	0.000	0.000	0.000
28	B	40	GLU	-1	-0.958	-0.970	31.630	-8.339	-8.339	0.000	0.000	0.000	0.000
29	B	41	ASP	-1	-0.846	-0.903	29.747	-9.158	-9.158	0.000	0.000	0.000	0.000
30	B	42	PHE	0	-0.086	-0.054	24.890	-0.603	-0.603	0.000	0.000	0.000	0.000
31	B	43	LYS	1	0.948	0.985	24.995	11.801	11.801	0.000	0.000	0.000	0.000
32	B	44	VAL	0	0.017	0.005	26.315	-0.373	-0.373	0.000	0.000	0.000	0.000
33	B	45	VAL	0	-0.046	-0.023	21.551	-0.014	-0.014	0.000	0.000	0.000	0.000
34	B	46	ARG	1	0.903	0.950	23.391	11.720	11.720	0.000	0.000	0.000	0.000
35	B	47	LYS	1	0.919	0.972	14.391	18.625	18.625	0.000	0.000	0.000	0.000
36	B	48	TYR	0	0.090	0.043	13.578	0.722	0.722	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.001	0.003	19.533	0.418	0.418	0.000	0.000	0.000	0.000
38	B	50	LEU	0	-0.019	-0.016	21.964	0.665	0.665	0.000	0.000	0.000	0.000
39	B	51	ASN	0	-0.031	-0.022	24.050	-0.421	-0.421	0.000	0.000	0.000	0.000
40	B	52	MET	0	0.006	0.023	19.524	0.182	0.182	0.000	0.000	0.000	0.000
41	B	53	LEU	0	0.045	0.023	23.683	0.154	0.154	0.000	0.000	0.000	0.000
42	B	54	VAL	0	-0.029	-0.026	20.637	-0.465	-0.465	0.000	0.000	0.000	0.000
43	B	55	SER	0	0.053	0.029	23.266	0.376	0.376	0.000	0.000	0.000	0.000
44	B	56	VAL	0	-0.085	-0.068	24.424	-0.457	-0.457	0.000	0.000	0.000	0.000
45	B	57	ASP	-1	-0.779	-0.875	26.956	-9.695	-9.695	0.000	0.000	0.000	0.000
46	B	58	GLU	-1	-0.831	-0.913	25.559	-11.715	-11.715	0.000	0.000	0.000	0.000
47	B	59	GLU	-1	-0.909	-0.948	25.323	-9.913	-9.913	0.000	0.000	0.000	0.000
48	B	60	VAL	0	-0.002	0.004	23.898	-0.479	-0.479	0.000	0.000	0.000	0.000
49	B	61	LYS	1	0.798	0.876	21.918	11.129	11.129	0.000	0.000	0.000	0.000
50	B	62	THR	0	-0.024	-0.016	20.592	-0.851	-0.851	0.000	0.000	0.000	0.000
51	B	63	TYR	0	-0.022	0.003	20.608	-0.541	-0.541	0.000	0.000	0.000	0.000
52	B	64	ILE	0	0.028	0.005	17.530	-0.596	-0.596	0.000	0.000	0.000	0.000
53	B	65	ARG	1	0.918	0.960	16.524	13.938	13.938	0.000	0.000	0.000	0.000
54	B	66	LYS	1	0.953	0.982	15.698	10.953	10.953	0.000	0.000	0.000	0.000
55	B	67	ILE	0	0.033	0.025	15.781	-0.847	-0.847	0.000	0.000	0.000	0.000
56	B	68	VAL	0	0.023	0.001	11.770	-0.952	-0.952	0.000	0.000	0.000	0.000
57	B	69	SER	0	-0.043	-0.017	11.296	-1.870	-1.870	0.000	0.000	0.000	0.000
58	B	70	GLN	0	0.022	0.005	10.936	-1.335	-1.335	0.000	0.000	0.000	0.000
59	B	71	LEU	0	0.013	0.005	11.015	-1.027	-1.027	0.000	0.000	0.000	0.000
60	B	72	HIS	0	-0.012	-0.003	4.113	-1.669	-1.532	-0.001	-0.010	-0.125	0.000
61	B	73	LYS	1	0.915	0.957	6.350	16.815	16.815	0.000	0.000	0.000	0.000
62	B	74	TRP	0	0.030	0.008	7.916	-1.730	-1.730	0.000	0.000	0.000	0.000
63	B	75	MET	0	-0.015	0.012	5.185	-0.302	-0.302	0.000	0.000	0.000	0.000
64	B	76	PHE	0	-0.145	-0.062	2.880	-6.412	-4.916	0.264	-0.598	-1.161	-0.002
65	B	77	ALA	0	-0.017	-0.011	4.404	-1.971	-1.873	-0.001	-0.012	-0.084	0.000
66	B	78	LYS	1	0.881	0.932	5.724	34.536	34.536	0.000	0.000	0.000	0.000
67	B	79	LYS	1	0.878	0.928	8.296	19.983	19.983	0.000	0.000	0.000	0.000
68	B	80	ILE	0	-0.023	0.002	9.485	1.264	1.264	0.000	0.000	0.000	0.000
69	B	81	GLN	0	-0.018	-0.024	11.757	-0.134	-0.134	0.000	0.000	0.000	0.000
70	B	82	LYS	1	0.862	0.935	14.559	14.010	14.010	0.000	0.000	0.000	0.000
71	B	83	LEU	0	0.000	0.014	14.482	-0.137	-0.137	0.000	0.000	0.000	0.000
72	B	84	ILE	0	-0.054	-0.023	16.466	0.269	0.269	0.000	0.000	0.000	0.000
73	B	85	LEU	0	-0.013	0.003	20.181	-0.116	-0.116	0.000	0.000	0.000	0.000
74	B	86	VAL	0	0.003	0.005	22.286	0.171	0.171	0.000	0.000	0.000	0.000
75	B	87	ILE	0	-0.001	0.002	25.955	-0.066	-0.066	0.000	0.000	0.000	0.000
76	B	88	THR	0	0.003	-0.040	28.797	0.041	0.041	0.000	0.000	0.000	0.000
77	B	89	SER	0	0.031	-0.012	31.998	-0.042	-0.042	0.000	0.000	0.000	0.000
78	B	90	LYS	1	0.897	0.931	33.813	8.149	8.149	0.000	0.000	0.000	0.000
79	B	91	CYS	0	-0.060	-0.010	36.589	0.121	0.121	0.000	0.000	0.000	0.000
80	B	92	SER	0	0.047	0.022	38.999	0.064	0.064	0.000	0.000	0.000	0.000
81	B	93	GLY	0	-0.026	-0.003	36.056	0.038	0.038	0.000	0.000	0.000	0.000
82	B	94	GLU	-1	-0.935	-0.966	35.318	-7.636	-7.636	0.000	0.000	0.000	0.000
83	B	95	ASP	-1	-0.843	-0.890	30.593	-9.230	-9.230	0.000	0.000	0.000	0.000
84	B	96	LEU	0	0.004	-0.009	32.206	0.119	0.119	0.000	0.000	0.000	0.000
85	B	97	GLU	-1	-0.744	-0.860	28.103	-9.623	-9.623	0.000	0.000	0.000	0.000
86	B	98	ARG	1	0.810	0.904	23.630	10.934	10.934	0.000	0.000	0.000	0.000
87	B	99	TRP	0	-0.006	-0.017	22.143	-0.303	-0.303	0.000	0.000	0.000	0.000
88	B	100	GLN	0	0.011	0.001	20.099	0.056	0.056	0.000	0.000	0.000	0.000
89	B	101	PHE	0	-0.027	-0.026	15.667	-0.083	-0.083	0.000	0.000	0.000	0.000
90	B	102	ASN	0	-0.024	-0.012	16.366	-0.068	-0.068	0.000	0.000	0.000	0.000
91	B	103	VAL	0	-0.011	-0.015	10.087	-0.800	-0.800	0.000	0.000	0.000	0.000
92	B	104	GLU	-1	-0.905	-0.945	13.168	-15.872	-15.872	0.000	0.000	0.000	0.000
93	B	105	MET	0	-0.064	-0.040	8.814	-2.654	-2.654	0.000	0.000	0.000	0.000
94	B	106	VAL	0	-0.030	-0.012	11.596	1.332	1.332	0.000	0.000	0.000	0.000
95	B	107	ASP	-1	-0.950	-0.964	13.248	-18.210	-18.210	0.000	0.000	0.000	0.000
96	B	117	ASN	0	0.041	0.010	10.169	-1.524	-1.524	0.000	0.000	0.000	0.000
97	B	118	LYS	1	0.990	0.971	10.813	21.969	21.969	0.000	0.000	0.000	0.000
98	B	119	GLU	-1	-0.905	-0.948	12.552	-16.336	-16.336	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.802	-0.895	10.924	-23.416	-23.416	0.000	0.000	0.000	0.000
100	B	121	GLU	-1	-0.988	-0.983	9.073	-29.195	-29.195	0.000	0.000	0.000	0.000
101	B	122	LEU	0	-0.020	-0.015	12.012	1.086	1.086	0.000	0.000	0.000	0.000
102	B	123	ARG	1	0.805	0.888	12.247	22.288	22.288	0.000	0.000	0.000	0.000
103	B	124	VAL	0	0.009	0.006	11.035	0.670	0.670	0.000	0.000	0.000	0.000
104	B	125	GLN	0	-0.027	-0.018	13.228	2.242	2.242	0.000	0.000	0.000	0.000
105	B	126	LYS	1	0.874	0.931	16.271	14.584	14.584	0.000	0.000	0.000	0.000
106	B	127	GLU	-1	-0.803	-0.896	16.236	-17.800	-17.800	0.000	0.000	0.000	0.000
107	B	128	ILE	0	-0.001	0.008	12.789	0.617	0.617	0.000	0.000	0.000	0.000
108	B	129	GLN	0	-0.017	0.001	17.281	0.912	0.912	0.000	0.000	0.000	0.000
109	B	130	ALA	0	-0.021	-0.016	20.591	0.676	0.676	0.000	0.000	0.000	0.000
110	B	131	LEU	0	-0.014	0.002	17.136	0.572	0.572	0.000	0.000	0.000	0.000
111	B	132	ILE	0	0.030	0.006	17.848	0.459	0.459	0.000	0.000	0.000	0.000
112	B	133	ALA	0	-0.009	-0.006	21.486	0.548	0.548	0.000	0.000	0.000	0.000
113	B	134	GLN	0	0.005	-0.011	24.002	0.231	0.231	0.000	0.000	0.000	0.000
114	B	135	ILE	0	0.027	0.018	20.026	0.330	0.330	0.000	0.000	0.000	0.000
115	B	136	THR	0	-0.012	0.013	24.507	0.377	0.377	0.000	0.000	0.000	0.000
116	B	137	ALA	0	-0.023	-0.012	27.127	0.377	0.377	0.000	0.000	0.000	0.000
117	B	138	THR	0	-0.021	-0.023	26.843	0.381	0.381	0.000	0.000	0.000	0.000
118	B	139	VAL	0	-0.002	0.002	29.711	0.237	0.237	0.000	0.000	0.000	0.000
119	B	140	THR	0	-0.104	-0.058	32.252	0.323	0.323	0.000	0.000	0.000	0.000
120	B	141	PHE	0	0.006	0.001	29.597	0.136	0.136	0.000	0.000	0.000	0.000
121	B	142	LEU	0	-0.047	0.000	28.961	0.111	0.111	0.000	0.000	0.000	0.000
122	B	143	PRO	0	0.025	0.030	33.712	0.121	0.121	0.000	0.000	0.000	0.000
123	B	144	GLN	0	0.000	-0.016	35.046	-0.148	-0.148	0.000	0.000	0.000	0.000
124	B	145	LEU	0	-0.031	-0.010	31.536	0.098	0.098	0.000	0.000	0.000	0.000
125	B	146	GLU	-1	-0.926	-0.961	36.189	-7.054	-7.054	0.000	0.000	0.000	0.000
126	B	147	GLU	-1	-0.866	-0.895	38.041	-7.149	-7.149	0.000	0.000	0.000	0.000
127	B	148	GLN	0	-0.024	-0.008	33.307	-0.051	-0.051	0.000	0.000	0.000	0.000
128	B	149	CYS	0	-0.018	-0.003	32.030	0.078	0.078	0.000	0.000	0.000	0.000
129	B	150	THR	0	-0.020	-0.019	29.716	-0.111	-0.111	0.000	0.000	0.000	0.000
130	B	151	PHE	0	-0.004	-0.012	22.228	-0.127	-0.127	0.000	0.000	0.000	0.000
131	B	152	ASN	0	-0.020	-0.005	24.902	0.186	0.186	0.000	0.000	0.000	0.000
132	B	153	VAL	0	-0.004	-0.009	18.302	-0.145	-0.145	0.000	0.000	0.000	0.000
133	B	154	LEU	0	-0.004	0.005	20.539	0.088	0.088	0.000	0.000	0.000	0.000
134	B	155	VAL	0	0.017	0.001	15.223	-0.507	-0.507	0.000	0.000	0.000	0.000
135	B	156	TYR	0	-0.030	-0.004	17.204	0.738	0.738	0.000	0.000	0.000	0.000
136	B	157	ALA	0	0.037	0.003	15.376	-0.880	-0.880	0.000	0.000	0.000	0.000
137	B	158	ASP	-1	-0.825	-0.896	14.316	-16.745	-16.745	0.000	0.000	0.000	0.000
138	B	159	LYS	1	0.931	0.951	16.764	11.889	11.889	0.000	0.000	0.000	0.000
139	B	160	ASP	-1	-0.861	-0.890	15.750	-16.400	-16.400	0.000	0.000	0.000	0.000
140	B	161	SER	0	-0.003	-0.020	14.860	-0.963	-0.963	0.000	0.000	0.000	0.000
141	B	162	GLU	-1	-0.934	-0.955	14.696	-14.488	-14.488	0.000	0.000	0.000	0.000
142	B	163	VAL	0	0.002	-0.009	15.824	-0.652	-0.652	0.000	0.000	0.000	0.000
143	B	164	PRO	0	-0.033	-0.014	16.498	0.509	0.509	0.000	0.000	0.000	0.000
144	B	165	THR	0	0.052	0.011	19.273	0.133	0.133	0.000	0.000	0.000	0.000
145	B	166	ASP	-1	-0.973	-0.974	20.445	-11.692	-11.692	0.000	0.000	0.000	0.000
146	B	167	TRP	0	-0.075	-0.040	16.446	-0.179	-0.179	0.000	0.000	0.000	0.000
147	B	168	VAL	0	0.007	0.003	21.100	0.131	0.131	0.000	0.000	0.000	0.000
148	B	169	ASP	-1	-0.939	-0.961	23.530	-11.278	-11.278	0.000	0.000	0.000	0.000
149	B	170	SER	0	-0.019	-0.028	24.460	0.362	0.362	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.875	-0.917	25.825	-9.614	-9.614	0.000	0.000	0.000	0.000
151	B	172	PRO	0	-0.009	-0.010	24.933	-0.187	-0.187	0.000	0.000	0.000	0.000
152	B	173	ARG	1	0.897	0.920	25.926	9.344	9.344	0.000	0.000	0.000	0.000
153	B	174	ILE	0	-0.026	-0.009	27.188	-0.108	-0.108	0.000	0.000	0.000	0.000
154	B	175	LEU	0	-0.048	-0.011	29.075	0.273	0.273	0.000	0.000	0.000	0.000
155	B	176	ARG	1	0.912	0.958	31.634	8.452	8.452	0.000	0.000	0.000	0.000
156	B	177	ASP	-1	-0.920	-0.965	35.144	-7.523	-7.523	0.000	0.000	0.000	0.000
157	B	178	ALA	0	-0.041	-0.018	32.239	0.050	0.050	0.000	0.000	0.000	0.000
158	B	179	GLU	-1	-0.909	-0.941	33.720	-8.070	-8.070	0.000	0.000	0.000	0.000
159	B	180	GLN	0	-0.023	-0.032	28.858	-0.323	-0.323	0.000	0.000	0.000	0.000
160	B	181	VAL	0	-0.018	0.002	27.603	0.119	0.119	0.000	0.000	0.000	0.000
161	B	182	GLN	0	-0.026	0.001	21.674	-0.076	-0.076	0.000	0.000	0.000	0.000
162	B	183	LEU	0	-0.017	-0.013	22.715	0.188	0.188	0.000	0.000	0.000	0.000
163	B	184	ARG	1	0.920	0.957	21.609	12.128	12.128	0.000	0.000	0.000	0.000
164	B	185	SER	0	0.029	0.007	17.276	0.006	0.006	0.000	0.000	0.000	0.000
165	B	186	PHE	0	-0.054	-0.023	11.128	0.233	0.233	0.000	0.000	0.000	0.000
166	B	187	SER	0	0.027	0.015	13.077	-0.213	-0.213	0.000	0.000	0.000	0.000
167	B	188	THR	0	-0.042	-0.045	7.758	-0.010	-0.010	0.000	0.000	0.000	0.000
168	B	189	SER	0	-0.016	-0.018	5.538	0.444	0.444	0.000	0.000	0.000	0.000
169	B	190	MET	0	-0.055	-0.024	3.977	-0.988	-0.617	0.003	-0.079	-0.295	0.000
170	B	191	HIS	0	0.117	0.071	4.338	0.911	1.026	-0.001	-0.009	-0.104	0.000
171	B	192	LYS	1	1.000	1.022	9.638	16.270	16.270	0.000	0.000	0.000	0.000
172	B	193	ILE	0	-0.008	0.006	10.078	0.335	0.335	0.000	0.000	0.000	0.000
173	B	194	ASP	-1	-0.834	-0.922	14.008	-14.223	-14.223	0.000	0.000	0.000	0.000
174	B	195	CYS	0	-0.038	0.000	17.607	-0.065	-0.065	0.000	0.000	0.000	0.000
175	B	196	GLN	0	0.008	-0.010	20.077	0.357	0.357	0.000	0.000	0.000	0.000
176	B	197	VAL	0	0.019	0.011	23.367	-0.202	-0.202	0.000	0.000	0.000	0.000
177	B	198	ALA	0	0.002	0.007	25.960	0.247	0.247	0.000	0.000	0.000	0.000
178	B	199	TYR	0	0.029	-0.004	28.874	-0.036	-0.036	0.000	0.000	0.000	0.000
179	B	200	ARG	1	0.979	0.997	31.839	7.934	7.934	0.000	0.000	0.000	0.000
180	B	201	VAL	0	0.016	0.024	35.461	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:LYS)