FMO DATABASE

FMODB ID: 9MYJ2

Calculation Name: 2D3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D3V

Chain ID: A

ChEMBL ID:

UniProt ID: A6NI73

Base Structure: X-ray

Registration Date: 2023-09-26

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

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	-1862621.184002
FMO2-HF: Nuclear repulsion	1790056.986991
FMO2-HF: Total energy	-72564.197011
FMO2-MP2: Total energy	-72776.184943

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(A:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-7.744	-4.191	3.799	-2.884	-4.467	-0.023

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.009

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	A	5	LYS	1	0.963	0.992	3.828	0.115	1.633	-0.015	-0.701	-0.801	0.002
4	A	6	ALA	0	0.006	0.004	6.225	0.442	0.442	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.038	-0.012	9.794	-0.107	-0.107	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.014	0.000	12.778	0.077	0.077	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.070	-0.040	15.768	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.018	-0.002	19.202	0.009	0.009	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.856	-0.894	22.883	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.032	0.001	25.942	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.048	0.005	25.823	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.014	-0.006	23.349	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.026	0.023	25.419	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.022	-0.006	28.579	0.012	0.012	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.037	0.023	31.243	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.935	0.958	34.592	0.112	0.112	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.078	-0.039	35.259	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.005	0.014	34.302	0.010	0.010	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.032	-0.022	31.860	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.017	-0.006	25.992	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.047	-0.023	24.258	0.006	0.006	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.041	0.030	19.677	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.855	0.928	19.945	0.147	0.147	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.002	0.008	13.156	0.034	0.034	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.042	-0.023	14.004	0.037	0.037	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.052	0.018	11.160	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.017	-0.015	9.099	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.028	-0.008	12.270	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.918	-0.951	11.686	0.453	0.453	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.064	-0.013	12.631	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.044	-0.046	13.755	0.030	0.030	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.892	-0.945	14.959	-0.217	-0.217	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.051	-0.053	13.710	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	36	ARG	1	1.005	1.000	14.529	0.453	0.453	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.037	-0.006	14.965	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.018	0.001	15.063	0.032	0.032	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.898	0.955	17.561	0.242	0.242	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.808	-0.892	17.782	-0.488	-0.488	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.009	-0.009	20.176	0.031	0.031	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.064	-0.029	21.668	0.036	0.036	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.004	-0.004	20.714	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.947	-0.960	19.943	-0.241	-0.241	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.080	-0.058	18.253	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	46	TRP	0	0.009	0.012	20.049	0.020	0.020	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.834	-0.926	20.414	-0.175	-0.175	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.061	-0.035	18.626	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.012	-0.017	19.110	0.035	0.035	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.018	-0.012	18.816	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.019	0.014	18.646	0.015	0.015	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.009	-0.016	21.224	0.017	0.017	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.908	-0.972	22.162	0.038	0.038	0.000	0.000	0.000	0.000
52	A	54	PRO	0	-0.009	0.013	20.730	0.017	0.017	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.934	0.984	17.034	-0.069	-0.069	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.022	0.029	14.994	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.920	0.949	15.879	0.028	0.028	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.053	0.056	17.758	0.017	0.017	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.914	0.954	19.266	0.088	0.088	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.000	0.005	17.826	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.002	-0.003	23.190	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.022	0.010	25.478	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.010	-0.004	28.863	0.004	0.004	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.017	0.013	32.508	0.004	0.004	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.001	0.017	28.370	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.002	-0.025	31.572	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.893	-0.970	31.322	-0.145	-0.145	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.029	-0.013	30.135	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.091	0.073	27.219	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.020	0.051	26.079	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.009	-0.016	24.226	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.868	0.936	17.291	0.457	0.457	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.039	-0.041	18.376	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.872	0.927	12.026	0.730	0.730	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.020	0.016	8.705	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.046	0.012	7.470	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.030	0.025	9.648	-0.136	-0.136	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.000	-0.003	9.353	0.146	0.146	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.054	0.022	11.313	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.035	-0.004	6.685	0.028	0.028	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.001	0.010	7.061	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	83	TRP	0	-0.050	-0.042	8.102	0.062	0.062	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.046	-0.011	5.371	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.875	-0.953	2.311	-8.543	-6.551	3.815	-2.180	-3.627	-0.025
83	A	86	PRO	0	-0.026	-0.016	5.037	0.512	0.555	-0.001	-0.003	-0.039	0.000
84	A	87	SER	0	-0.029	-0.016	8.202	-0.169	-0.169	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.906	-0.960	10.517	-0.994	-0.994	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.071	-0.039	12.247	0.069	0.069	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.017	0.020	15.453	0.037	0.037	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.903	-0.964	18.409	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.048	-0.023	21.642	0.019	0.019	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.027	0.006	24.412	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.022	0.010	27.888	0.008	0.008	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.017	-0.003	31.288	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.075	0.011	34.480	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.003	-0.005	34.935	0.006	0.006	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.035	-0.021	35.253	0.003	0.003	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.038	0.012	40.640	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.948	0.998	41.543	0.073	0.073	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.046	-0.011	39.758	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.049	-0.027	43.001	0.004	0.004	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.052	0.004	40.287	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.041	-0.012	43.865	0.005	0.005	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.058	0.036	45.147	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.002	-0.010	42.640	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	THR	0	0.001	-0.008	42.196	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.003	0.012	39.619	0.003	0.003	0.000	0.000	0.000	0.000
106	A	120	GLN	0	0.018	-0.004	41.780	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	121	CYS	0	-0.060	0.001	36.656	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.047	0.011	41.664	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	123	SER	0	-0.027	-0.025	43.396	0.003	0.003	0.000	0.000	0.000	0.000
110	A	124	ARG	1	1.017	1.016	45.089	0.069	0.069	0.000	0.000	0.000	0.000
111	A	125	LEU	0	-0.029	-0.002	42.428	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.982	0.992	39.874	0.114	0.114	0.000	0.000	0.000	0.000
113	A	127	PHE	0	-0.018	0.009	37.778	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	128	ASP	-1	-0.784	-0.857	34.582	-0.141	-0.141	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.908	0.956	26.777	0.213	0.213	0.000	0.000	0.000	0.000
116	A	130	PHE	0	-0.016	-0.009	34.466	0.006	0.006	0.000	0.000	0.000	0.000
117	A	131	ILE	0	-0.011	-0.004	30.523	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.011	0.017	33.463	0.008	0.008	0.000	0.000	0.000	0.000
119	A	133	THR	0	-0.003	-0.032	31.406	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.833	-0.923	32.690	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	135	GLU	-1	-0.903	-0.967	33.086	-0.102	-0.102	0.000	0.000	0.000	0.000
122	A	136	GLY	0	-0.004	-0.004	33.835	0.000	0.000	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.931	-0.941	34.861	-0.057	-0.057	0.000	0.000	0.000	0.000
124	A	138	HIS	0	-0.058	-0.030	32.316	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	139	LYS	1	0.948	0.954	26.099	0.133	0.133	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.005	-0.002	27.806	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	141	SER	0	-0.060	-0.030	27.903	0.004	0.004	0.000	0.000	0.000	0.000
128	A	142	TRP	0	0.054	0.046	29.159	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	143	THR	0	-0.010	-0.009	28.830	0.004	0.004	0.000	0.000	0.000	0.000
130	A	144	LEU	0	-0.013	-0.004	30.970	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	145	ASP	-1	-0.798	-0.894	32.198	-0.174	-0.174	0.000	0.000	0.000	0.000
132	A	146	SER	0	-0.098	-0.061	34.557	0.006	0.006	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.020	0.000	38.080	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	148	LEU	0	0.003	-0.001	41.182	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	THR	0	0.005	0.008	44.423	0.001	0.001	0.000	0.000	0.000	0.000
136	A	150	PRO	0	0.052	0.015	47.549	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	SER	0	-0.048	-0.019	50.594	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	GLY	0	-0.006	-0.003	48.690	0.001	0.001	0.000	0.000	0.000	0.000
139	A	153	GLN	0	-0.055	-0.024	47.070	0.001	0.001	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.046	0.021	41.647	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	155	GLN	0	0.008	-0.013	42.076	0.004	0.004	0.000	0.000	0.000	0.000
142	A	156	ALA	0	0.045	0.023	37.719	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.030	-0.019	39.581	0.004	0.004	0.000	0.000	0.000	0.000
144	A	158	PHE	0	0.033	0.003	34.132	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	159	PRO	0	0.001	0.006	37.254	0.006	0.006	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.008	0.018	37.327	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.004	-0.003	37.093	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.022	0.007	37.085	0.005	0.005	0.000	0.000	0.000	0.000
149	A	163	VAL	0	0.037	0.015	40.005	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	164	THR	0	0.004	0.002	41.102	0.005	0.005	0.000	0.000	0.000	0.000
151	A	165	PRO	0	-0.005	-0.010	43.309	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.019	-0.022	41.132	0.001	0.001	0.000	0.000	0.000	0.000
153	A	167	HIS	0	-0.002	-0.001	37.673	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	168	ARG	1	0.907	0.968	39.831	0.046	0.046	0.000	0.000	0.000	0.000
155	A	169	TRP	0	0.010	0.008	34.933	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	170	MET	0	-0.005	-0.001	38.281	0.005	0.005	0.000	0.000	0.000	0.000
157	A	171	LEU	0	0.036	0.014	36.289	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.898	0.960	37.304	0.093	0.093	0.000	0.000	0.000	0.000
159	A	174	TYR	0	0.051	0.022	34.422	0.005	0.005	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.048	0.023	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.009	-0.007	32.578	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	177	ARG	1	0.859	0.899	33.976	0.130	0.130	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.796	0.886	30.594	0.169	0.169	0.000	0.000	0.000	0.000
164	A	179	HIS	0	-0.011	-0.002	30.587	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	180	ILE	0	0.000	-0.001	29.543	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.020	0.008	26.273	0.007	0.007	0.000	0.000	0.000	0.000
167	A	182	GLN	0	-0.040	-0.006	24.568	0.010	0.010	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.024	0.022	28.288	0.006	0.006	0.000	0.000	0.000	0.000
169	A	184	TRP	0	-0.012	-0.020	28.697	0.008	0.008	0.000	0.000	0.000	0.000
170	A	185	SER	0	-0.033	-0.027	34.055	0.002	0.002	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.893	-0.960	36.907	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	187	PRO	0	-0.006	0.024	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.013	-0.016	39.043	0.004	0.004	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.920	-0.961	41.555	-0.074	-0.074	0.000	0.000	0.000	0.000
175	A	190	LEU	0	-0.043	-0.012	40.073	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.010	-0.009	42.056	0.005	0.005	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.918	-0.951	42.261	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	193	ILE	0	-0.045	0.003	42.566	0.003	0.003	0.000	0.000	0.000	0.000
179	A	194	PRO	0	-0.021	-0.034	43.379	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	195	VAL	0	0.013	0.008	46.758	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)