FMO DATABASE

FMODB ID: 7MJLK

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	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	-1861859.316308
FMO2-HF: Nuclear repulsion	1789293.676794
FMO2-HF: Total energy	-72565.639514
FMO2-MP2: Total energy	-72777.549942

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.
-2.536	0.507	2.613	-2.009	-3.646	0.001

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 : 0.047 / q_NPA : 0.022

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	0.871	0.934	3.664	0.070	2.260	0.000	-1.103	-1.087	0.005
4	A	6	ALA	0	0.005	0.007	5.770	0.267	0.267	0.000	0.000	0.000	0.000
5	A	7	THR	0	-0.045	-0.027	9.334	-0.075	-0.075	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.004	-0.013	12.400	0.078	0.078	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.045	-0.035	15.485	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.028	0.002	19.136	0.013	0.013	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.819	-0.857	22.761	-0.258	-0.258	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.029	-0.006	25.969	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.030	0.006	25.927	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.008	-0.003	23.453	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.026	0.010	25.540	0.002	0.002	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.027	-0.001	28.829	0.005	0.005	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.043	0.033	31.519	0.000	0.000	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.852	0.900	34.604	0.094	0.094	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.007	0.005	35.336	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	ASN	0	-0.016	0.004	34.515	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	SER	0	-0.016	-0.024	31.988	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.018	0.002	26.252	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.044	-0.023	24.132	0.009	0.009	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.057	0.046	19.644	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.812	0.890	19.874	0.279	0.279	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.037	-0.004	13.038	0.012	0.012	0.000	0.000	0.000	0.000
25	A	27	GLN	0	0.000	0.000	13.498	0.132	0.132	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.058	0.020	10.678	-0.129	-0.129	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.069	-0.050	8.946	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.001	-0.005	11.832	0.038	0.038	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.805	-0.891	10.454	-0.269	-0.269	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.035	0.005	12.688	0.038	0.038	0.000	0.000	0.000	0.000
31	A	33	GLN	0	-0.062	-0.047	13.695	0.048	0.048	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.794	-0.880	14.716	-0.151	-0.151	0.000	0.000	0.000	0.000
33	A	35	TYR	0	-0.021	-0.024	13.063	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.853	0.911	14.261	0.242	0.242	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.013	0.003	14.669	-0.062	-0.062	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.027	0.007	14.670	0.034	0.034	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.863	0.952	17.245	0.146	0.146	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.791	-0.852	17.557	-0.271	-0.271	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.010	-0.003	20.194	0.010	0.010	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.052	-0.030	21.466	0.016	0.016	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.025	-0.015	20.320	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.929	-0.946	19.873	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	45	PRO	0	-0.050	-0.043	17.906	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	46	TRP	0	-0.006	0.005	19.660	0.015	0.015	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.837	-0.925	20.215	-0.178	-0.178	0.000	0.000	0.000	0.000
46	A	48	THR	0	-0.086	-0.058	18.430	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.028	0.019	18.818	0.007	0.007	0.000	0.000	0.000	0.000
48	A	50	ASN	0	-0.021	-0.023	18.509	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.007	0.015	18.230	0.020	0.020	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.003	-0.020	21.131	0.014	0.014	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.914	-0.967	22.412	-0.147	-0.147	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.028	0.036	20.740	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.872	0.933	16.834	0.135	0.135	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.016	0.018	14.956	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.878	0.937	15.432	0.325	0.325	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.040	0.038	17.345	0.034	0.034	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.904	0.949	18.973	0.154	0.154	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.031	0.017	17.388	0.014	0.014	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.021	-0.027	22.958	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.010	0.006	25.268	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.008	-0.007	28.754	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.037	-0.011	32.262	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.002	0.015	27.960	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.009	-0.023	31.325	0.010	0.010	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.779	-0.897	31.220	-0.109	-0.109	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.016	-0.003	30.050	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	69	HIS	0	0.069	0.038	27.255	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.009	0.048	26.270	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.011	-0.003	24.590	0.007	0.007	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.793	0.860	18.027	0.263	0.263	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.028	-0.037	18.442	0.013	0.013	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.845	0.903	11.997	0.415	0.415	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.043	0.031	8.672	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.031	-0.007	7.792	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.025	0.027	9.456	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	79	SER	0	0.014	-0.003	8.799	0.006	0.006	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.028	0.002	10.884	0.043	0.043	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.020	0.006	6.450	0.069	0.069	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.011	0.016	6.752	0.179	0.179	0.000	0.000	0.000	0.000
80	A	83	TRP	0	-0.070	-0.047	8.063	-0.092	-0.092	0.000	0.000	0.000	0.000
81	A	84	SER	0	-0.018	-0.001	5.053	0.113	0.113	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.870	-0.946	2.435	-2.616	-1.825	2.614	-0.899	-2.506	-0.004
83	A	86	PRO	0	-0.029	-0.013	4.701	0.111	0.173	-0.001	-0.007	-0.053	0.000
84	A	87	SER	0	-0.027	-0.016	8.136	-0.175	-0.175	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.852	-0.917	10.610	-0.931	-0.931	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.040	-0.019	12.531	0.038	0.038	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.029	0.023	15.775	0.027	0.027	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.849	-0.905	18.529	-0.203	-0.203	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.034	-0.012	21.676	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.008	0.000	24.373	0.012	0.012	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.023	0.003	27.824	0.000	0.000	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.017	-0.015	31.112	0.006	0.006	0.000	0.000	0.000	0.000
93	A	96	GLY	0	0.080	0.022	34.502	0.001	0.001	0.000	0.000	0.000	0.000
94	A	97	PHE	0	-0.057	-0.027	34.401	0.005	0.005	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.054	-0.034	34.922	0.007	0.007	0.000	0.000	0.000	0.000
96	A	99	ASN	0	0.022	0.004	41.023	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.872	0.947	41.632	0.072	0.072	0.000	0.000	0.000	0.000
98	A	101	PRO	0	-0.074	-0.020	39.640	0.005	0.005	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.045	-0.032	42.926	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	LEU	0	0.044	-0.003	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	SER	0	-0.007	0.001	44.071	0.003	0.003	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.023	0.023	45.743	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	VAL	0	0.062	0.034	43.353	0.001	0.001	0.000	0.000	0.000	0.000
104	A	118	THR	0	-0.051	-0.029	42.240	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	119	LEU	0	0.005	0.005	40.370	0.003	0.003	0.000	0.000	0.000	0.000
106	A	120	GLN	0	0.029	0.015	41.789	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	121	CYS	0	-0.048	-0.011	36.803	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	122	GLY	0	0.041	0.007	41.869	0.001	0.001	0.000	0.000	0.000	0.000
109	A	123	SER	0	-0.018	-0.001	43.451	0.001	0.001	0.000	0.000	0.000	0.000
110	A	124	ARG	1	0.950	0.962	45.442	0.052	0.052	0.000	0.000	0.000	0.000
111	A	125	LEU	0	-0.043	0.006	42.934	0.002	0.002	0.000	0.000	0.000	0.000
112	A	126	ARG	1	0.843	0.894	37.980	0.071	0.071	0.000	0.000	0.000	0.000
113	A	127	PHE	0	-0.010	0.005	38.269	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	128	ASP	-1	-0.743	-0.815	35.149	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.888	0.925	27.152	0.130	0.130	0.000	0.000	0.000	0.000
116	A	130	PHE	0	-0.021	0.004	34.713	0.002	0.002	0.000	0.000	0.000	0.000
117	A	131	ILE	0	-0.011	-0.007	30.779	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.010	0.023	33.720	0.004	0.004	0.000	0.000	0.000	0.000
119	A	133	THR	0	-0.017	-0.035	31.707	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	134	GLU	-1	-0.785	-0.890	33.069	-0.105	-0.105	0.000	0.000	0.000	0.000
121	A	135	GLU	-1	-0.820	-0.901	33.455	-0.117	-0.117	0.000	0.000	0.000	0.000
122	A	136	GLY	0	0.000	-0.015	34.078	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	137	ASP	-1	-0.893	-0.915	35.162	-0.109	-0.109	0.000	0.000	0.000	0.000
124	A	138	HIS	0	-0.073	-0.039	32.799	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	139	LYS	1	0.926	0.956	25.898	0.212	0.212	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.001	-0.003	27.952	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	141	SER	0	-0.034	-0.014	28.047	0.006	0.006	0.000	0.000	0.000	0.000
128	A	142	TRP	0	0.040	0.034	29.586	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	143	THR	0	-0.024	-0.013	29.216	0.004	0.004	0.000	0.000	0.000	0.000
130	A	144	LEU	0	-0.004	0.007	31.215	0.000	0.000	0.000	0.000	0.000	0.000
131	A	145	ASP	-1	-0.762	-0.852	32.017	-0.107	-0.107	0.000	0.000	0.000	0.000
132	A	146	SER	0	-0.082	-0.047	34.527	0.002	0.002	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.009	0.007	38.124	0.001	0.001	0.000	0.000	0.000	0.000
134	A	148	LEU	0	-0.001	-0.002	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	149	THR	0	0.029	0.020	44.703	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	PRO	0	0.008	-0.003	48.128	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	SER	0	-0.007	-0.004	50.931	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	GLY	0	0.004	0.006	48.988	0.000	0.000	0.000	0.000	0.000	0.000
139	A	153	GLN	0	0.011	0.017	47.546	0.000	0.000	0.000	0.000	0.000	0.000
140	A	154	PHE	0	0.043	0.015	42.015	0.000	0.000	0.000	0.000	0.000	0.000
141	A	155	GLN	0	-0.008	-0.034	42.189	0.000	0.000	0.000	0.000	0.000	0.000
142	A	156	ALA	0	0.023	0.013	38.056	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.010	-0.006	39.624	0.002	0.002	0.000	0.000	0.000	0.000
144	A	158	PHE	0	0.040	0.002	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	159	PRO	0	-0.016	-0.009	37.836	0.002	0.002	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.014	0.016	37.598	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	161	GLY	0	0.013	0.011	37.593	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	162	PRO	0	-0.038	-0.007	37.217	0.006	0.006	0.000	0.000	0.000	0.000
149	A	163	VAL	0	0.055	0.021	40.242	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	164	THR	0	0.012	0.007	42.105	0.005	0.005	0.000	0.000	0.000	0.000
151	A	165	PRO	0	0.010	-0.003	44.026	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.022	-0.011	42.206	0.000	0.000	0.000	0.000	0.000	0.000
153	A	167	HIS	0	-0.008	-0.005	37.829	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	168	ARG	1	0.893	0.952	40.482	0.076	0.076	0.000	0.000	0.000	0.000
155	A	169	TRP	0	-0.033	-0.013	34.575	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	170	MET	0	-0.009	-0.020	38.659	0.005	0.005	0.000	0.000	0.000	0.000
157	A	171	LEU	0	0.024	0.019	36.734	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	172	ARG	1	0.816	0.881	37.527	0.104	0.104	0.000	0.000	0.000	0.000
159	A	174	TYR	0	0.068	0.036	34.376	0.002	0.002	0.000	0.000	0.000	0.000
160	A	175	GLY	0	0.045	0.020	36.627	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.021	-0.013	32.975	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	177	ARG	1	0.885	0.913	34.127	0.089	0.089	0.000	0.000	0.000	0.000
163	A	178	ARG	1	0.803	0.859	31.377	0.094	0.094	0.000	0.000	0.000	0.000
164	A	179	HIS	0	0.015	0.014	30.691	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	180	ILE	0	-0.005	-0.003	29.839	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	181	LEU	0	0.012	0.011	26.889	0.000	0.000	0.000	0.000	0.000	0.000
167	A	182	GLN	0	-0.037	-0.017	25.116	0.007	0.007	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.025	0.023	28.546	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	184	TRP	0	-0.021	-0.029	28.975	0.007	0.007	0.000	0.000	0.000	0.000
170	A	185	SER	0	-0.018	-0.035	34.454	0.001	0.001	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.858	-0.926	37.200	-0.098	-0.098	0.000	0.000	0.000	0.000
172	A	187	PRO	0	-0.005	0.016	37.745	0.000	0.000	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.011	-0.016	39.224	0.003	0.003	0.000	0.000	0.000	0.000
174	A	189	ASP	-1	-0.845	-0.921	41.789	-0.076	-0.076	0.000	0.000	0.000	0.000
175	A	190	LEU	0	-0.023	0.011	40.969	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	191	LEU	0	-0.030	-0.014	42.525	0.005	0.005	0.000	0.000	0.000	0.000
177	A	192	GLU	-1	-0.885	-0.941	42.655	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	193	ILE	0	-0.044	-0.004	42.659	0.004	0.004	0.000	0.000	0.000	0.000
179	A	194	PRO	0	-0.012	-0.029	43.632	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	195	VAL	0	-0.002	0.005	46.836	0.003	0.003	0.000	0.000	0.000	0.000

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