FMO DATABASE

FMODB ID: 85NKY

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	OptAll
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	-2067153.168987
FMO2-HF: Nuclear repulsion	1993394.249478
FMO2-HF: Total energy	-73758.919509
FMO2-MP2: Total energy	-73973.497066

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.
-4.272	-2.648	13.3	-6.923	-8.001	-0.01

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 : 1.020 / q_NPA : 1.013

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	15	SER	0	0.022	0.004	3.663	4.184	5.789	0.005	-0.655	-0.954	0.002
4	B	16	SER	0	0.063	0.027	1.740	-2.139	-5.441	10.930	-4.347	-3.281	0.004
5	B	17	LYS	1	0.892	0.957	3.925	26.906	27.269	0.002	-0.122	-0.243	0.000
6	B	18	LEU	0	-0.044	-0.020	6.007	2.817	2.817	0.000	0.000	0.000	0.000
7	B	19	VAL	0	0.040	0.012	7.550	1.979	1.979	0.000	0.000	0.000	0.000
8	B	20	SER	0	0.030	0.001	6.876	1.859	1.859	0.000	0.000	0.000	0.000
9	B	21	GLU	-1	-0.830	-0.883	9.473	-19.206	-19.206	0.000	0.000	0.000	0.000
10	B	22	PHE	0	0.040	0.020	11.633	1.234	1.234	0.000	0.000	0.000	0.000
11	B	23	PHE	0	0.056	0.015	10.442	0.917	0.917	0.000	0.000	0.000	0.000
12	B	24	GLU	-1	-0.784	-0.849	13.659	-15.046	-15.046	0.000	0.000	0.000	0.000
13	B	25	TYR	0	0.003	-0.013	15.603	1.017	1.017	0.000	0.000	0.000	0.000
14	B	26	ALA	0	-0.005	0.019	17.039	0.755	0.755	0.000	0.000	0.000	0.000
15	B	27	VAL	0	0.025	0.010	17.507	0.602	0.602	0.000	0.000	0.000	0.000
16	B	28	ASN	0	-0.013	-0.021	19.042	0.954	0.954	0.000	0.000	0.000	0.000
17	B	29	SER	0	-0.024	-0.020	21.344	0.506	0.506	0.000	0.000	0.000	0.000
18	B	30	ILE	0	0.003	0.009	21.276	0.421	0.421	0.000	0.000	0.000	0.000
19	B	31	LEU	0	-0.011	-0.008	23.094	0.392	0.392	0.000	0.000	0.000	0.000
20	B	32	PHE	0	-0.011	0.007	25.960	0.371	0.371	0.000	0.000	0.000	0.000
21	B	33	GLN	0	-0.045	-0.045	26.196	0.259	0.259	0.000	0.000	0.000	0.000
22	B	34	ARG	1	0.747	0.837	27.626	9.151	9.151	0.000	0.000	0.000	0.000
23	B	35	GLY	0	0.024	0.025	30.114	0.183	0.183	0.000	0.000	0.000	0.000
24	B	36	ILE	0	-0.065	-0.031	27.615	0.145	0.145	0.000	0.000	0.000	0.000
25	B	37	TYR	0	-0.001	-0.001	26.702	-0.070	-0.070	0.000	0.000	0.000	0.000
26	B	38	PRO	0	0.045	0.025	30.889	-0.021	-0.021	0.000	0.000	0.000	0.000
27	B	39	ALA	0	-0.001	-0.013	31.629	-0.250	-0.250	0.000	0.000	0.000	0.000
28	B	40	GLU	-1	-0.953	-0.977	31.641	-8.057	-8.057	0.000	0.000	0.000	0.000
29	B	41	ASP	-1	-0.823	-0.901	29.335	-8.967	-8.967	0.000	0.000	0.000	0.000
30	B	42	PHE	0	-0.049	-0.033	24.994	-0.590	-0.590	0.000	0.000	0.000	0.000
31	B	43	LYS	1	0.953	0.993	25.261	11.451	11.451	0.000	0.000	0.000	0.000
32	B	44	VAL	0	0.018	0.006	26.354	-0.336	-0.336	0.000	0.000	0.000	0.000
33	B	45	VAL	0	-0.049	-0.024	21.720	-0.027	-0.027	0.000	0.000	0.000	0.000
34	B	46	ARG	1	0.847	0.921	23.982	11.494	11.494	0.000	0.000	0.000	0.000
35	B	47	LYS	1	0.865	0.931	14.239	17.642	17.642	0.000	0.000	0.000	0.000
36	B	48	TYR	0	0.065	0.011	14.077	0.729	0.729	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.012	0.016	19.681	0.338	0.338	0.000	0.000	0.000	0.000
38	B	50	LEU	0	-0.010	-0.001	22.432	0.665	0.665	0.000	0.000	0.000	0.000
39	B	51	ASN	0	0.012	0.001	24.408	-0.509	-0.509	0.000	0.000	0.000	0.000
40	B	52	MET	0	0.008	0.029	20.224	0.235	0.235	0.000	0.000	0.000	0.000
41	B	53	LEU	0	0.042	0.023	23.867	0.151	0.151	0.000	0.000	0.000	0.000
42	B	54	VAL	0	-0.044	-0.030	20.650	-0.433	-0.433	0.000	0.000	0.000	0.000
43	B	55	SER	0	0.028	0.010	23.193	0.339	0.339	0.000	0.000	0.000	0.000
44	B	56	VAL	0	-0.070	-0.064	24.247	-0.424	-0.424	0.000	0.000	0.000	0.000
45	B	57	ASP	-1	-0.773	-0.876	26.884	-9.625	-9.625	0.000	0.000	0.000	0.000
46	B	58	GLU	-1	-0.829	-0.903	25.202	-11.391	-11.391	0.000	0.000	0.000	0.000
47	B	59	GLU	-1	-0.945	-0.942	24.859	-9.705	-9.705	0.000	0.000	0.000	0.000
48	B	60	VAL	0	0.028	0.009	23.599	-0.463	-0.463	0.000	0.000	0.000	0.000
49	B	61	LYS	1	0.787	0.874	21.396	10.770	10.770	0.000	0.000	0.000	0.000
50	B	62	THR	0	-0.034	-0.032	20.100	-0.805	-0.805	0.000	0.000	0.000	0.000
51	B	63	TYR	0	-0.015	0.000	20.097	-0.556	-0.556	0.000	0.000	0.000	0.000
52	B	64	ILE	0	0.009	0.000	17.236	-0.515	-0.515	0.000	0.000	0.000	0.000
53	B	65	ARG	1	0.802	0.859	15.872	14.162	14.162	0.000	0.000	0.000	0.000
54	B	66	LYS	1	0.856	0.918	15.178	10.971	10.971	0.000	0.000	0.000	0.000
55	B	67	ILE	0	0.046	0.040	15.330	-0.790	-0.790	0.000	0.000	0.000	0.000
56	B	68	VAL	0	0.016	0.004	11.663	-0.959	-0.959	0.000	0.000	0.000	0.000
57	B	69	SER	0	-0.066	-0.034	10.755	-1.578	-1.578	0.000	0.000	0.000	0.000
58	B	70	GLN	0	0.016	0.010	10.390	-1.568	-1.568	0.000	0.000	0.000	0.000
59	B	71	LEU	0	0.032	0.021	10.430	-0.859	-0.859	0.000	0.000	0.000	0.000
60	B	72	HIS	0	0.011	0.003	3.888	-1.131	-0.904	-0.001	-0.028	-0.198	0.000
61	B	73	LYS	1	0.858	0.915	5.530	16.344	16.344	0.000	0.000	0.000	0.000
62	B	74	TRP	0	0.017	0.003	7.321	-1.353	-1.353	0.000	0.000	0.000	0.000
63	B	75	MET	0	-0.039	-0.006	5.266	0.078	0.078	0.000	0.000	0.000	0.000
64	B	76	PHE	0	-0.074	-0.039	2.350	-7.816	-5.413	2.364	-1.755	-3.012	-0.016
65	B	77	ALA	0	-0.045	-0.026	3.788	-1.952	-1.828	0.002	-0.007	-0.119	0.000
66	B	78	LYS	1	0.872	0.928	5.793	32.629	32.629	0.000	0.000	0.000	0.000
67	B	79	LYS	1	0.824	0.898	8.114	19.032	19.032	0.000	0.000	0.000	0.000
68	B	80	ILE	0	-0.023	-0.005	9.413	1.129	1.129	0.000	0.000	0.000	0.000
69	B	81	GLN	0	-0.021	-0.021	11.656	-0.177	-0.177	0.000	0.000	0.000	0.000
70	B	82	LYS	1	0.817	0.899	14.499	13.604	13.604	0.000	0.000	0.000	0.000
71	B	83	LEU	0	-0.002	0.011	14.249	-0.134	-0.134	0.000	0.000	0.000	0.000
72	B	84	ILE	0	-0.034	-0.010	16.471	0.254	0.254	0.000	0.000	0.000	0.000
73	B	85	LEU	0	-0.028	-0.009	20.121	-0.213	-0.213	0.000	0.000	0.000	0.000
74	B	86	VAL	0	-0.003	0.004	22.061	0.166	0.166	0.000	0.000	0.000	0.000
75	B	87	ILE	0	0.005	-0.004	25.736	-0.093	-0.093	0.000	0.000	0.000	0.000
76	B	88	THR	0	-0.005	-0.022	28.673	0.086	0.086	0.000	0.000	0.000	0.000
77	B	89	SER	0	0.021	-0.023	31.767	-0.048	-0.048	0.000	0.000	0.000	0.000
78	B	90	LYS	1	0.889	0.929	33.597	8.031	8.031	0.000	0.000	0.000	0.000
79	B	91	CYS	0	-0.062	-0.010	36.371	0.093	0.093	0.000	0.000	0.000	0.000
80	B	92	SER	0	0.005	-0.018	38.736	0.078	0.078	0.000	0.000	0.000	0.000
81	B	93	GLY	0	-0.028	-0.003	35.936	0.046	0.046	0.000	0.000	0.000	0.000
82	B	94	GLU	-1	-0.788	-0.855	34.953	-7.697	-7.697	0.000	0.000	0.000	0.000
83	B	95	ASP	-1	-0.808	-0.870	30.273	-9.023	-9.023	0.000	0.000	0.000	0.000
84	B	96	LEU	0	0.076	0.035	32.142	0.060	0.060	0.000	0.000	0.000	0.000
85	B	97	GLU	-1	-0.740	-0.850	28.191	-9.213	-9.213	0.000	0.000	0.000	0.000
86	B	98	ARG	1	0.787	0.879	23.743	10.382	10.382	0.000	0.000	0.000	0.000
87	B	99	TRP	0	0.023	-0.006	22.265	-0.243	-0.243	0.000	0.000	0.000	0.000
88	B	100	GLN	0	0.005	-0.001	20.318	0.025	0.025	0.000	0.000	0.000	0.000
89	B	101	PHE	0	-0.017	-0.018	15.940	-0.075	-0.075	0.000	0.000	0.000	0.000
90	B	102	ASN	0	-0.022	-0.009	16.572	-0.105	-0.105	0.000	0.000	0.000	0.000
91	B	103	VAL	0	-0.012	-0.030	10.302	-0.680	-0.680	0.000	0.000	0.000	0.000
92	B	104	GLU	-1	-0.837	-0.918	13.011	-15.105	-15.105	0.000	0.000	0.000	0.000
93	B	105	MET	0	-0.029	-0.021	9.363	-1.988	-1.988	0.000	0.000	0.000	0.000
94	B	106	VAL	0	-0.058	-0.022	11.775	1.071	1.071	0.000	0.000	0.000	0.000
95	B	107	ASP	-1	-0.951	-0.963	13.521	-17.312	-17.312	0.000	0.000	0.000	0.000
96	B	117	ASN	0	0.032	-0.013	10.273	-0.178	-0.178	0.000	0.000	0.000	0.000
97	B	118	LYS	1	0.772	0.864	11.277	23.670	23.670	0.000	0.000	0.000	0.000
98	B	119	GLU	-1	-0.894	-0.946	13.003	-15.577	-15.577	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.771	-0.860	11.793	-21.413	-21.413	0.000	0.000	0.000	0.000
100	B	121	GLU	-1	-0.837	-0.898	10.266	-26.272	-26.272	0.000	0.000	0.000	0.000
101	B	122	LEU	0	0.003	-0.003	12.740	0.910	0.910	0.000	0.000	0.000	0.000
102	B	123	ARG	1	0.770	0.856	13.390	20.553	20.553	0.000	0.000	0.000	0.000
103	B	124	VAL	0	0.032	0.014	11.810	0.699	0.699	0.000	0.000	0.000	0.000
104	B	125	GLN	0	-0.039	-0.021	13.918	1.465	1.465	0.000	0.000	0.000	0.000
105	B	126	LYS	1	0.887	0.934	17.055	13.576	13.576	0.000	0.000	0.000	0.000
106	B	127	GLU	-1	-0.800	-0.885	16.445	-16.567	-16.567	0.000	0.000	0.000	0.000
107	B	128	ILE	0	0.001	0.008	13.344	0.587	0.587	0.000	0.000	0.000	0.000
108	B	129	GLN	0	-0.031	-0.011	17.930	1.014	1.014	0.000	0.000	0.000	0.000
109	B	130	ALA	0	-0.015	-0.014	21.348	0.615	0.615	0.000	0.000	0.000	0.000
110	B	131	LEU	0	-0.021	0.002	17.612	0.496	0.496	0.000	0.000	0.000	0.000
111	B	132	ILE	0	0.041	0.004	18.517	0.417	0.417	0.000	0.000	0.000	0.000
112	B	133	ALA	0	-0.017	0.004	21.987	0.491	0.491	0.000	0.000	0.000	0.000
113	B	134	GLN	0	0.016	-0.005	24.577	0.104	0.104	0.000	0.000	0.000	0.000
114	B	135	ILE	0	0.018	0.010	20.293	0.262	0.262	0.000	0.000	0.000	0.000
115	B	136	THR	0	-0.006	0.007	24.786	0.331	0.331	0.000	0.000	0.000	0.000
116	B	137	ALA	0	-0.021	-0.010	27.318	0.333	0.333	0.000	0.000	0.000	0.000
117	B	138	THR	0	-0.009	-0.004	27.137	0.366	0.366	0.000	0.000	0.000	0.000
118	B	139	VAL	0	0.004	0.011	29.991	0.252	0.252	0.000	0.000	0.000	0.000
119	B	140	THR	0	-0.091	-0.059	32.515	0.271	0.271	0.000	0.000	0.000	0.000
120	B	141	PHE	0	-0.018	-0.012	29.569	0.126	0.126	0.000	0.000	0.000	0.000
121	B	142	LEU	0	-0.038	0.000	28.854	0.100	0.100	0.000	0.000	0.000	0.000
122	B	143	PRO	0	0.020	0.024	33.592	0.101	0.101	0.000	0.000	0.000	0.000
123	B	144	GLN	0	-0.011	-0.013	35.018	-0.130	-0.130	0.000	0.000	0.000	0.000
124	B	145	LEU	0	-0.019	-0.014	31.539	0.113	0.113	0.000	0.000	0.000	0.000
125	B	146	GLU	-1	-0.932	-0.961	36.161	-6.767	-6.767	0.000	0.000	0.000	0.000
126	B	147	GLU	-1	-0.811	-0.853	38.041	-6.948	-6.948	0.000	0.000	0.000	0.000
127	B	148	GLN	0	-0.018	-0.013	33.407	-0.058	-0.058	0.000	0.000	0.000	0.000
128	B	149	CYS	0	-0.020	0.005	31.818	0.026	0.026	0.000	0.000	0.000	0.000
129	B	150	THR	0	-0.018	-0.011	29.558	-0.030	-0.030	0.000	0.000	0.000	0.000
130	B	151	PHE	0	0.027	0.007	21.819	-0.098	-0.098	0.000	0.000	0.000	0.000
131	B	152	ASN	0	-0.019	0.002	24.507	0.216	0.216	0.000	0.000	0.000	0.000
132	B	153	VAL	0	0.005	-0.003	18.855	-0.130	-0.130	0.000	0.000	0.000	0.000
133	B	154	LEU	0	0.020	0.019	20.231	0.148	0.148	0.000	0.000	0.000	0.000
134	B	155	VAL	0	-0.006	-0.013	14.694	-0.430	-0.430	0.000	0.000	0.000	0.000
135	B	156	TYR	0	-0.003	0.013	17.070	0.644	0.644	0.000	0.000	0.000	0.000
136	B	157	ALA	0	0.042	0.006	14.789	-0.794	-0.794	0.000	0.000	0.000	0.000
137	B	158	ASP	-1	-0.786	-0.849	13.998	-15.807	-15.807	0.000	0.000	0.000	0.000
138	B	159	LYS	1	0.929	0.957	16.822	11.419	11.419	0.000	0.000	0.000	0.000
139	B	160	ASP	-1	-0.827	-0.885	15.115	-15.987	-15.987	0.000	0.000	0.000	0.000
140	B	161	SER	0	-0.042	-0.046	14.466	-1.034	-1.034	0.000	0.000	0.000	0.000
141	B	162	GLU	-1	-0.899	-0.944	13.837	-14.389	-14.389	0.000	0.000	0.000	0.000
142	B	163	VAL	0	-0.012	-0.008	15.095	-0.518	-0.518	0.000	0.000	0.000	0.000
143	B	164	PRO	0	-0.046	-0.022	15.662	0.422	0.422	0.000	0.000	0.000	0.000
144	B	165	THR	0	0.031	-0.003	18.527	0.166	0.166	0.000	0.000	0.000	0.000
145	B	166	ASP	-1	-0.885	-0.912	19.558	-11.564	-11.564	0.000	0.000	0.000	0.000
146	B	167	TRP	0	-0.021	-0.018	15.822	-0.158	-0.158	0.000	0.000	0.000	0.000
147	B	168	VAL	0	0.004	0.006	20.722	0.096	0.096	0.000	0.000	0.000	0.000
148	B	169	ASP	-1	-0.929	-0.956	23.119	-10.813	-10.813	0.000	0.000	0.000	0.000
149	B	170	SER	0	-0.023	-0.030	24.535	0.359	0.359	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.861	-0.918	25.740	-9.260	-9.260	0.000	0.000	0.000	0.000
151	B	172	PRO	0	-0.012	-0.005	24.783	-0.190	-0.190	0.000	0.000	0.000	0.000
152	B	173	ARG	1	0.847	0.884	25.753	9.062	9.062	0.000	0.000	0.000	0.000
153	B	174	ILE	0	-0.026	-0.011	27.320	-0.105	-0.105	0.000	0.000	0.000	0.000
154	B	175	LEU	0	-0.061	-0.017	29.153	0.215	0.215	0.000	0.000	0.000	0.000
155	B	176	ARG	1	0.839	0.914	31.752	8.096	8.096	0.000	0.000	0.000	0.000
156	B	177	ASP	-1	-0.906	-0.975	35.292	-7.273	-7.273	0.000	0.000	0.000	0.000
157	B	178	ALA	0	-0.025	-0.016	32.932	0.061	0.061	0.000	0.000	0.000	0.000
158	B	179	GLU	-1	-0.892	-0.921	34.140	-7.822	-7.822	0.000	0.000	0.000	0.000
159	B	180	GLN	0	-0.033	-0.039	28.965	-0.402	-0.402	0.000	0.000	0.000	0.000
160	B	181	VAL	0	-0.017	0.004	28.042	0.102	0.102	0.000	0.000	0.000	0.000
161	B	182	GLN	0	-0.035	-0.016	21.896	-0.105	-0.105	0.000	0.000	0.000	0.000
162	B	183	LEU	0	-0.020	-0.007	22.898	0.218	0.218	0.000	0.000	0.000	0.000
163	B	184	ARG	1	0.937	0.959	21.997	11.279	11.279	0.000	0.000	0.000	0.000
164	B	185	SER	0	0.029	0.009	17.942	0.028	0.028	0.000	0.000	0.000	0.000
165	B	186	PHE	0	-0.052	-0.031	11.399	0.072	0.072	0.000	0.000	0.000	0.000
166	B	187	SER	0	0.028	0.019	13.401	-0.221	-0.221	0.000	0.000	0.000	0.000
167	B	188	THR	0	-0.008	-0.018	7.919	-0.260	-0.260	0.000	0.000	0.000	0.000
168	B	189	SER	0	0.000	-0.007	7.269	0.963	0.963	0.000	0.000	0.000	0.000
169	B	190	MET	0	-0.058	-0.024	4.728	-1.283	-1.143	-0.001	-0.004	-0.135	0.000
170	B	191	HIS	0	0.075	0.047	4.957	0.189	0.253	-0.001	-0.005	-0.059	0.000
171	B	192	LYS	1	0.903	0.943	10.084	15.228	15.228	0.000	0.000	0.000	0.000
172	B	193	ILE	0	-0.004	0.016	10.431	0.655	0.655	0.000	0.000	0.000	0.000
173	B	194	ASP	-1	-0.794	-0.875	14.319	-13.350	-13.350	0.000	0.000	0.000	0.000
174	B	195	CYS	0	-0.050	-0.003	17.783	-0.084	-0.084	0.000	0.000	0.000	0.000
175	B	196	GLN	0	0.034	0.016	20.289	0.190	0.190	0.000	0.000	0.000	0.000
176	B	197	VAL	0	0.028	0.015	23.366	-0.210	-0.210	0.000	0.000	0.000	0.000
177	B	198	ALA	0	0.014	0.014	26.133	0.191	0.191	0.000	0.000	0.000	0.000
178	B	199	TYR	0	0.032	-0.010	29.148	-0.170	-0.170	0.000	0.000	0.000	0.000
179	B	200	ARG	1	0.808	0.895	32.137	7.629	7.629	0.000	0.000	0.000	0.000
180	B	201	VAL	0	0.002	0.015	35.609	0.139	0.139	0.000	0.000	0.000	0.000

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