FMO DATABASE

FMODB ID: KGNK3

Calculation Name: 3VX8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VX8

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WWQ1

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2022889.919262
FMO2-HF: Nuclear repulsion	1949505.635502
FMO2-HF: Total energy	-73384.28376
FMO2-MP2: Total energy	-73595.026809

3D Structure Molmil

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:23:PRO)

Summations of interaction energy for fragment #1(B:23:PRO)

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.
-15.795	-12.601	12.174	-6.648	-8.722	-0.043

Interaction energy analysis for fragmet #1(B:23:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.029

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	25	MET	0	0.012	0.008	3.142	-2.260	0.824	0.048	-1.464	-1.668	0.003
4	B	26	ALA	0	-0.008	-0.005	2.183	-1.312	-0.933	2.718	-1.038	-2.059	0.000
5	B	27	PHE	0	0.009	0.003	3.522	-0.181	0.081	0.006	0.113	-0.381	0.000
6	B	28	LYS	1	0.972	0.972	5.711	0.943	0.943	0.000	0.000	0.000	0.000
7	B	29	GLU	-1	-0.897	-0.935	6.906	0.299	0.299	0.000	0.000	0.000	0.000
8	B	30	LYS	1	0.873	0.925	5.413	-0.478	-0.478	0.000	0.000	0.000	0.000
9	B	31	GLY	0	0.007	0.029	8.180	0.042	0.042	0.000	0.000	0.000	0.000
10	B	32	VAL	0	-0.084	-0.037	4.689	-0.021	0.065	-0.001	-0.006	-0.080	0.000
11	B	33	LEU	0	0.014	0.008	4.963	-0.525	-0.525	0.000	0.000	0.000	0.000
12	B	34	SER	0	-0.004	0.025	3.013	1.077	1.833	0.124	-0.227	-0.653	0.001
13	B	35	VAL	0	0.039	0.003	4.972	-0.069	-0.066	-0.001	-0.004	0.002	0.000
14	B	36	SER	0	0.018	0.011	5.519	-0.028	-0.028	0.000	0.000	0.000	0.000
15	B	37	GLU	-1	-0.720	-0.864	1.945	-14.726	-16.277	9.281	-3.981	-3.750	-0.047
16	B	38	PHE	0	-0.040	-0.019	6.212	0.059	0.059	0.000	0.000	0.000	0.000
17	B	39	VAL	0	-0.003	-0.005	9.146	0.073	0.073	0.000	0.000	0.000	0.000
18	B	40	LEU	0	0.040	0.025	8.548	0.034	0.034	0.000	0.000	0.000	0.000
19	B	41	ALA	0	-0.002	-0.006	9.513	0.067	0.067	0.000	0.000	0.000	0.000
20	B	42	GLY	0	-0.016	-0.023	11.167	0.079	0.079	0.000	0.000	0.000	0.000
21	B	43	ASP	-1	-0.816	-0.904	13.696	-0.167	-0.167	0.000	0.000	0.000	0.000
22	B	44	ASN	0	-0.020	-0.014	13.712	0.111	0.111	0.000	0.000	0.000	0.000
23	B	45	LEU	0	-0.037	-0.020	15.452	0.025	0.025	0.000	0.000	0.000	0.000
24	B	46	VAL	0	0.004	0.007	17.320	0.028	0.028	0.000	0.000	0.000	0.000
25	B	47	SER	0	-0.070	-0.021	18.725	0.019	0.019	0.000	0.000	0.000	0.000
26	B	48	LYS	1	0.892	0.944	18.536	0.258	0.258	0.000	0.000	0.000	0.000
27	B	49	CYS	0	-0.034	-0.002	20.938	0.008	0.008	0.000	0.000	0.000	0.000
28	B	50	PRO	0	0.054	0.026	22.671	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	51	THR	0	-0.001	0.009	24.564	0.009	0.009	0.000	0.000	0.000	0.000
30	B	52	TRP	0	-0.071	-0.038	20.701	0.001	0.001	0.000	0.000	0.000	0.000
31	B	53	SER	0	-0.003	0.004	22.584	0.006	0.006	0.000	0.000	0.000	0.000
32	B	54	TRP	0	-0.018	-0.021	14.018	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	55	GLU	-1	-0.886	-0.942	20.747	-0.080	-0.080	0.000	0.000	0.000	0.000
34	B	56	SER	0	0.020	0.008	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	57	GLY	0	-0.038	-0.017	23.232	0.001	0.001	0.000	0.000	0.000	0.000
36	B	58	ASP	-1	-0.865	-0.927	25.344	-0.042	-0.042	0.000	0.000	0.000	0.000
37	B	59	ALA	0	0.005	-0.012	25.519	0.000	0.000	0.000	0.000	0.000	0.000
38	B	60	SER	0	-0.028	-0.020	25.755	0.002	0.002	0.000	0.000	0.000	0.000
39	B	61	LYS	1	0.856	0.940	24.024	0.056	0.056	0.000	0.000	0.000	0.000
40	B	62	ARG	1	0.934	0.987	19.875	0.010	0.010	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.923	0.966	16.341	0.085	0.085	0.000	0.000	0.000	0.000
42	B	64	PRO	0	-0.016	-0.009	17.224	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	65	TYR	0	-0.003	-0.009	12.125	0.023	0.023	0.000	0.000	0.000	0.000
44	B	66	LEU	0	-0.019	-0.010	12.339	-0.012	-0.012	0.000	0.000	0.000	0.000
45	B	67	PRO	0	0.075	0.039	13.827	0.019	0.019	0.000	0.000	0.000	0.000
46	B	68	SER	0	-0.026	-0.009	17.068	-0.011	-0.011	0.000	0.000	0.000	0.000
47	B	69	ASP	-1	-0.915	-0.962	20.405	-0.074	-0.074	0.000	0.000	0.000	0.000
48	B	70	LYS	1	0.864	0.930	16.203	0.136	0.136	0.000	0.000	0.000	0.000
49	B	71	GLN	0	-0.019	-0.010	16.656	-0.016	-0.016	0.000	0.000	0.000	0.000
50	B	72	PHE	0	-0.053	-0.044	17.274	-0.018	-0.018	0.000	0.000	0.000	0.000
51	B	73	LEU	0	0.025	0.029	15.147	0.007	0.007	0.000	0.000	0.000	0.000
52	B	74	ILE	0	-0.020	-0.018	19.465	0.001	0.001	0.000	0.000	0.000	0.000
53	B	75	THR	0	0.014	0.022	22.973	0.002	0.002	0.000	0.000	0.000	0.000
54	B	76	ARG	1	0.935	0.955	25.427	0.095	0.095	0.000	0.000	0.000	0.000
55	B	77	ASN	0	-0.038	-0.020	29.159	0.001	0.001	0.000	0.000	0.000	0.000
56	B	78	VAL	0	0.045	0.036	27.286	0.001	0.001	0.000	0.000	0.000	0.000
57	B	79	PRO	0	0.016	0.020	30.732	0.004	0.004	0.000	0.000	0.000	0.000
58	B	80	CYS	0	-0.008	0.021	32.341	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	81	LEU	0	0.015	-0.003	34.225	0.006	0.006	0.000	0.000	0.000	0.000
60	B	82	ARG	1	0.950	0.982	35.707	0.083	0.083	0.000	0.000	0.000	0.000
61	B	83	ARG	1	0.882	0.927	35.954	0.064	0.064	0.000	0.000	0.000	0.000
62	B	84	ALA	0	0.044	0.027	32.874	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	85	ALA	0	-0.063	-0.013	34.622	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.047	-0.017	36.601	0.003	0.003	0.000	0.000	0.000	0.000
65	B	190	LEU	0	-0.009	-0.014	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	191	ARG	1	0.997	1.007	41.782	0.049	0.049	0.000	0.000	0.000	0.000
67	B	192	THR	0	0.015	0.004	38.993	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	193	ARG	1	0.852	0.924	35.461	0.071	0.071	0.000	0.000	0.000	0.000
69	B	194	THR	0	0.023	0.014	33.971	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	195	TYR	0	-0.041	-0.092	29.125	0.002	0.002	0.000	0.000	0.000	0.000
71	B	196	ASP	-1	-0.842	-0.909	28.390	-0.091	-0.091	0.000	0.000	0.000	0.000
72	B	197	LEU	0	-0.032	-0.028	23.686	0.002	0.002	0.000	0.000	0.000	0.000
73	B	198	SER	0	0.001	0.004	21.750	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	199	ILE	0	0.007	-0.001	15.733	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	200	THR	0	-0.009	0.006	17.255	0.007	0.007	0.000	0.000	0.000	0.000
76	B	201	TYR	0	-0.002	-0.042	7.212	0.084	0.084	0.000	0.000	0.000	0.000
77	B	202	ASP	-1	-0.863	-0.936	13.524	-0.074	-0.074	0.000	0.000	0.000	0.000
78	B	203	LYS	1	0.945	0.957	9.254	-0.096	-0.096	0.000	0.000	0.000	0.000
79	B	204	TYR	0	-0.033	0.000	10.892	0.039	0.039	0.000	0.000	0.000	0.000
80	B	205	TYR	0	0.021	-0.004	11.657	0.034	0.034	0.000	0.000	0.000	0.000
81	B	206	GLN	0	-0.062	-0.014	5.668	0.066	0.066	0.000	0.000	0.000	0.000
82	B	207	THR	0	0.044	0.019	8.405	-0.175	-0.175	0.000	0.000	0.000	0.000
83	B	208	PRO	0	0.005	0.004	11.016	0.071	0.071	0.000	0.000	0.000	0.000
84	B	209	ARG	1	0.906	0.952	13.726	0.147	0.147	0.000	0.000	0.000	0.000
85	B	210	VAL	0	0.060	0.035	17.426	0.000	0.000	0.000	0.000	0.000	0.000
86	B	211	TRP	0	-0.080	-0.032	19.716	0.022	0.022	0.000	0.000	0.000	0.000
87	B	212	LEU	0	0.032	0.010	23.613	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	213	THR	0	-0.036	-0.017	26.837	0.009	0.009	0.000	0.000	0.000	0.000
89	B	214	GLY	0	0.069	0.037	30.193	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	215	TYR	0	-0.041	-0.028	32.157	0.006	0.006	0.000	0.000	0.000	0.000
91	B	216	ASP	-1	-0.836	-0.939	36.274	-0.051	-0.051	0.000	0.000	0.000	0.000
92	B	217	GLU	-1	-0.947	-0.971	39.529	-0.049	-0.049	0.000	0.000	0.000	0.000
93	B	218	SER	0	-0.052	-0.019	41.769	0.000	0.000	0.000	0.000	0.000	0.000
94	B	219	ARG	1	0.823	0.917	32.817	0.073	0.073	0.000	0.000	0.000	0.000
95	B	220	MET	0	0.047	0.034	39.736	0.001	0.001	0.000	0.000	0.000	0.000
96	B	221	LEU	0	-0.014	-0.008	34.409	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	222	LEU	0	-0.004	0.009	35.349	0.003	0.003	0.000	0.000	0.000	0.000
98	B	223	GLN	0	0.037	0.010	36.124	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	224	PRO	0	0.019	0.001	32.263	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	225	GLU	-1	-0.910	-0.959	33.218	-0.053	-0.053	0.000	0.000	0.000	0.000
101	B	226	LEU	0	0.011	0.003	35.354	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	227	VAL	0	0.003	0.009	30.186	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	228	MET	0	-0.035	-0.017	30.401	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	229	GLU	-1	-0.923	-0.954	33.168	-0.058	-0.058	0.000	0.000	0.000	0.000
105	B	230	ASP	-1	-0.773	-0.859	31.881	-0.079	-0.079	0.000	0.000	0.000	0.000
106	B	231	VAL	0	-0.061	-0.018	28.212	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	232	SER	0	0.028	0.014	29.124	0.010	0.010	0.000	0.000	0.000	0.000
108	B	233	GLN	0	-0.043	-0.040	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	234	ASP	-1	-0.782	-0.874	29.953	-0.089	-0.089	0.000	0.000	0.000	0.000
110	B	235	HIS	0	-0.042	-0.039	28.800	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	236	ALA	0	0.013	0.007	26.119	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	237	ARG	1	0.905	0.956	24.980	0.070	0.070	0.000	0.000	0.000	0.000
113	B	238	LYS	1	0.793	0.892	22.324	0.117	0.117	0.000	0.000	0.000	0.000
114	B	239	THR	0	0.004	0.003	24.472	0.010	0.010	0.000	0.000	0.000	0.000
115	B	240	VAL	0	-0.003	0.000	24.686	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	241	THR	0	-0.010	-0.001	25.066	0.010	0.010	0.000	0.000	0.000	0.000
117	B	242	ILE	0	0.021	0.015	27.076	-0.007	-0.007	0.000	0.000	0.000	0.000
118	B	243	GLU	-1	-0.909	-0.977	25.510	-0.058	-0.058	0.000	0.000	0.000	0.000
119	B	244	ASP	-1	-0.898	-0.942	26.961	-0.050	-0.050	0.000	0.000	0.000	0.000
120	B	245	HIS	0	0.030	0.014	22.549	0.004	0.004	0.000	0.000	0.000	0.000
121	B	246	PRO	0	-0.045	-0.037	19.883	0.010	0.010	0.000	0.000	0.000	0.000
122	B	247	HIS	0	-0.022	-0.022	19.399	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	248	LEU	0	0.032	0.025	23.853	0.004	0.004	0.000	0.000	0.000	0.000
124	B	249	PRO	0	0.067	0.036	27.279	0.002	0.002	0.000	0.000	0.000	0.000
125	B	250	GLY	0	0.033	0.019	30.416	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	251	LYS	1	0.895	0.953	29.809	0.046	0.046	0.000	0.000	0.000	0.000
127	B	252	HIS	1	0.864	0.936	26.826	0.079	0.079	0.000	0.000	0.000	0.000
128	B	253	ALA	0	0.073	0.050	27.827	0.001	0.001	0.000	0.000	0.000	0.000
129	B	254	SER	0	-0.049	-0.044	22.465	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	255	VAL	0	0.052	0.029	21.184	0.010	0.010	0.000	0.000	0.000	0.000
131	B	256	HIS	0	0.060	0.040	19.519	-0.024	-0.024	0.000	0.000	0.000	0.000
132	B	257	PRO	0	0.052	0.001	15.438	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	258	CYS	0	-0.064	-0.026	15.989	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	259	ARG	1	0.926	0.950	16.645	0.108	0.108	0.000	0.000	0.000	0.000
135	B	260	HIS	0	0.029	0.034	14.609	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	261	GLY	0	0.064	0.053	11.973	-0.045	-0.045	0.000	0.000	0.000	0.000
137	B	262	ALA	0	-0.010	-0.022	12.814	-0.022	-0.022	0.000	0.000	0.000	0.000
138	B	263	VAL	0	-0.058	-0.022	15.316	0.003	0.003	0.000	0.000	0.000	0.000
139	B	264	MET	0	0.007	-0.004	11.576	-0.021	-0.021	0.000	0.000	0.000	0.000
140	B	265	LYS	1	0.978	1.000	11.263	0.092	0.092	0.000	0.000	0.000	0.000
141	B	266	LYS	1	0.950	0.983	12.910	0.174	0.174	0.000	0.000	0.000	0.000
142	B	267	ILE	0	-0.013	-0.011	15.391	0.019	0.019	0.000	0.000	0.000	0.000
143	B	268	ILE	0	0.002	0.009	10.515	0.002	0.002	0.000	0.000	0.000	0.000
144	B	269	ASP	-1	-0.887	-0.943	13.764	-0.182	-0.182	0.000	0.000	0.000	0.000
145	B	270	VAL	0	-0.070	-0.040	15.581	0.021	0.021	0.000	0.000	0.000	0.000
146	B	271	LEU	0	-0.088	-0.055	15.566	0.025	0.025	0.000	0.000	0.000	0.000
147	B	272	MET	0	0.059	0.029	11.775	0.000	0.000	0.000	0.000	0.000	0.000
148	B	273	SER	0	-0.013	0.011	16.361	0.025	0.025	0.000	0.000	0.000	0.000
149	B	274	ARG	1	0.881	0.942	19.710	0.216	0.216	0.000	0.000	0.000	0.000
150	B	275	GLY	0	0.042	0.035	19.797	0.014	0.014	0.000	0.000	0.000	0.000
151	B	276	VAL	0	-0.071	-0.027	16.485	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	277	GLU	-1	-0.900	-0.957	13.104	-0.284	-0.284	0.000	0.000	0.000	0.000
153	B	278	PRO	0	-0.082	-0.027	12.123	-0.013	-0.013	0.000	0.000	0.000	0.000
154	B	279	GLU	-1	-0.888	-0.950	8.867	-0.696	-0.696	0.000	0.000	0.000	0.000
155	B	280	VAL	0	-0.004	-0.015	3.823	0.314	0.489	-0.001	-0.041	-0.133	0.000
156	B	281	ASP	-1	-0.840	-0.913	7.104	-0.524	-0.524	0.000	0.000	0.000	0.000
157	B	282	LYS	1	0.937	0.952	9.832	0.673	0.673	0.000	0.000	0.000	0.000
158	B	283	TYR	0	-0.018	-0.014	7.811	0.201	0.201	0.000	0.000	0.000	0.000
159	B	284	LEU	0	0.023	-0.001	10.845	0.103	0.103	0.000	0.000	0.000	0.000
160	B	285	PHE	0	0.024	0.031	13.830	0.056	0.056	0.000	0.000	0.000	0.000
161	B	286	LEU	0	-0.026	-0.007	12.235	0.060	0.060	0.000	0.000	0.000	0.000
162	B	287	PHE	0	-0.024	-0.039	13.743	0.052	0.052	0.000	0.000	0.000	0.000
163	B	288	LEU	0	0.019	0.009	15.664	0.044	0.044	0.000	0.000	0.000	0.000
164	B	289	LYS	1	0.990	1.025	18.350	0.312	0.312	0.000	0.000	0.000	0.000
165	B	290	PHE	0	-0.060	-0.025	18.324	0.026	0.026	0.000	0.000	0.000	0.000
166	B	291	MET	0	0.016	0.010	19.169	0.027	0.027	0.000	0.000	0.000	0.000
167	B	292	ALA	0	0.057	0.049	21.580	0.020	0.020	0.000	0.000	0.000	0.000
168	B	293	SER	0	-0.081	-0.042	23.576	0.018	0.018	0.000	0.000	0.000	0.000
169	B	294	VAL	0	-0.047	-0.026	23.163	0.014	0.014	0.000	0.000	0.000	0.000
170	B	295	ILE	0	-0.024	-0.015	24.412	0.013	0.013	0.000	0.000	0.000	0.000
171	B	296	PRO	0	0.015	0.016	27.604	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	297	THR	0	-0.044	-0.029	29.377	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	298	ILE	0	-0.022	-0.004	27.555	0.005	0.005	0.000	0.000	0.000	0.000
174	B	299	GLU	-1	-0.953	-0.973	28.185	-0.106	-0.106	0.000	0.000	0.000	0.000
175	B	300	TYR	0	-0.038	-0.041	22.023	0.004	0.004	0.000	0.000	0.000	0.000
176	B	301	ASP	-1	-0.854	-0.929	24.366	-0.145	-0.145	0.000	0.000	0.000	0.000
177	B	302	TYR	0	0.007	-0.032	20.199	-0.027	-0.027	0.000	0.000	0.000	0.000
178	B	303	THR	0	0.010	0.018	20.691	0.011	0.011	0.000	0.000	0.000	0.000
179	B	304	MET	0	-0.020	-0.011	17.042	-0.028	-0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:PRO)