FMO DATABASE

FMODB ID: YV8G2

Calculation Name: 4ANN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ANN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G185

Base Structure: X-ray

Registration Date: 2023-09-23

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1923728.480864
FMO2-HF: Nuclear repulsion	1852595.852703
FMO2-HF: Total energy	-71132.62816
FMO2-MP2: Total energy	-71343.717822

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:30:LEU)

Summations of interaction energy for fragment #1(A:30: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.
-10.297	-3.213	2.705	-4.109	-5.68	-0.02

Interaction energy analysis for fragmet #1(A:30:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.028

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	32	MET	0	-0.080	-0.011	2.843	-3.117	0.337	-0.014	-1.663	-1.777	-0.003
4	A	33	ARG	1	0.858	0.914	3.912	-0.925	-0.695	0.000	-0.117	-0.113	-0.001
5	A	34	GLU	-1	-0.889	-0.957	6.616	0.288	0.288	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.042	-0.014	9.645	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	36	PRO	0	0.050	0.017	12.924	0.040	0.040	0.000	0.000	0.000	0.000
8	A	37	LYS	1	0.846	0.922	15.840	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	38	SER	0	-0.059	-0.013	18.983	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	39	SER	0	-0.060	-0.037	17.136	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	40	ILE	0	-0.003	0.010	17.302	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	41	LYS	1	0.964	0.991	20.824	0.081	0.081	0.000	0.000	0.000	0.000
13	A	42	PRO	0	0.073	0.021	24.258	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.896	-0.956	25.922	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	44	HIS	0	-0.014	-0.028	22.791	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	45	PHE	0	0.034	0.012	21.768	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	46	HIS	0	-0.056	-0.005	21.920	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.011	-0.027	22.153	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	48	MET	0	0.001	0.013	17.651	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	49	TYR	0	0.065	0.037	17.684	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	50	LEU	0	-0.025	-0.009	19.064	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	51	LEU	0	-0.042	-0.028	13.566	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	52	GLU	-1	-0.861	-0.916	14.195	-0.063	-0.063	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.073	-0.016	16.133	0.027	0.027	0.000	0.000	0.000	0.000
25	A	54	HIS	0	-0.034	-0.028	17.932	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	55	SER	0	0.012	-0.004	17.264	0.012	0.012	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.008	-0.005	17.621	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	57	TYR	0	0.003	-0.011	16.948	0.005	0.005	0.000	0.000	0.000	0.000
29	A	58	PHE	0	-0.053	-0.025	12.041	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	59	ILE	0	-0.007	0.013	8.591	0.044	0.044	0.000	0.000	0.000	0.000
31	A	60	ASP	-1	-0.863	-0.915	11.831	-0.143	-0.143	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.022	-0.001	11.293	-0.052	-0.052	0.000	0.000	0.000	0.000
33	A	62	GLU	-1	-0.908	-0.944	12.099	0.045	0.045	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.039	-0.017	12.526	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	64	THR	0	-0.049	-0.028	13.109	0.047	0.047	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.873	-0.937	15.119	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	66	LEU	0	-0.036	-0.007	13.735	0.017	0.017	0.000	0.000	0.000	0.000
38	A	67	ARG	1	0.912	0.933	17.648	-0.132	-0.132	0.000	0.000	0.000	0.000
39	A	68	ASP	-1	-0.855	-0.933	18.696	0.033	0.033	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.022	-0.012	13.689	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	70	PHE	0	0.041	0.024	14.571	0.019	0.019	0.000	0.000	0.000	0.000
42	A	71	GLN	0	-0.045	-0.033	10.091	0.026	0.026	0.000	0.000	0.000	0.000
43	A	72	ILE	0	-0.009	-0.002	8.628	0.017	0.017	0.000	0.000	0.000	0.000
44	A	73	HIS	0	-0.011	-0.008	7.850	0.107	0.107	0.000	0.000	0.000	0.000
45	A	74	TYR	0	0.006	0.003	5.105	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.787	-0.871	8.461	0.133	0.133	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.063	-0.032	5.081	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	77	ASN	0	0.004	-0.008	8.913	0.065	0.065	0.000	0.000	0.000	0.000
49	A	78	ASP	-1	-0.868	-0.956	12.096	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	79	ASN	0	-0.208	-0.117	14.437	0.021	0.021	0.000	0.000	0.000	0.000
51	A	80	HIS	0	-0.001	0.010	11.430	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	81	THR	0	-0.043	-0.016	11.757	0.009	0.009	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.051	0.021	7.905	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	83	PHE	0	0.033	0.005	9.686	0.095	0.095	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.853	-0.942	8.111	-0.544	-0.544	0.000	0.000	0.000	0.000
56	A	85	ASN	0	-0.044	-0.021	10.871	0.033	0.033	0.000	0.000	0.000	0.000
57	A	86	ILE	0	-0.012	-0.007	13.299	0.044	0.044	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.925	0.977	11.606	0.393	0.393	0.000	0.000	0.000	0.000
59	A	88	SER	0	-0.038	-0.011	16.601	0.014	0.014	0.000	0.000	0.000	0.000
60	A	89	PHE	0	-0.030	-0.008	17.615	0.017	0.017	0.000	0.000	0.000	0.000
61	A	90	THR	0	-0.003	-0.017	20.851	0.000	0.000	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.962	0.988	23.503	0.086	0.086	0.000	0.000	0.000	0.000
63	A	92	ASN	0	0.038	0.007	24.749	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.766	-0.859	22.626	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.825	0.919	19.197	0.148	0.148	0.000	0.000	0.000	0.000
66	A	95	LEU	0	0.013	-0.002	20.734	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.817	0.904	22.999	0.114	0.114	0.000	0.000	0.000	0.000
68	A	97	TYR	0	0.012	0.010	16.796	0.004	0.004	0.000	0.000	0.000	0.000
69	A	98	LEU	0	-0.012	-0.017	17.455	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	99	LEU	0	0.005	0.018	19.837	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	100	ASN	0	-0.032	-0.021	20.181	0.008	0.008	0.000	0.000	0.000	0.000
72	A	101	ILE	0	-0.005	0.003	15.804	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	102	LYS	1	1.003	1.011	18.325	0.126	0.126	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.008	-0.002	20.064	0.017	0.017	0.000	0.000	0.000	0.000
75	A	104	LEU	0	0.017	0.008	14.013	0.007	0.007	0.000	0.000	0.000	0.000
76	A	105	GLU	-1	-0.920	-0.956	18.428	-0.181	-0.181	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-0.963	-0.979	21.082	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.033	-0.021	16.605	0.014	0.014	0.000	0.000	0.000	0.000
79	A	108	ASN	0	0.019	0.016	19.800	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	109	ARG	1	0.889	0.964	21.739	0.148	0.148	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.122	-0.070	20.510	0.010	0.010	0.000	0.000	0.000	0.000
82	A	111	ARG	1	0.962	0.972	21.617	0.110	0.110	0.000	0.000	0.000	0.000
83	A	112	TYR	0	-0.071	-0.050	16.445	0.006	0.006	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.026	-0.010	15.279	0.003	0.003	0.000	0.000	0.000	0.000
85	A	114	PHE	0	0.041	0.014	12.244	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	115	VAL	0	0.022	0.018	8.815	0.045	0.045	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.009	0.017	10.550	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	117	ALA	0	0.055	0.003	7.608	0.048	0.048	0.000	0.000	0.000	0.000
89	A	118	PRO	0	0.009	-0.001	7.419	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	119	ASP	-1	-0.894	-0.940	2.842	-6.133	-3.145	0.459	-1.619	-1.828	-0.017
91	A	120	GLU	-1	-0.840	-0.895	4.278	-1.076	-0.892	-0.001	-0.035	-0.148	0.000
92	A	121	LEU	0	-0.066	-0.011	7.022	0.161	0.161	0.000	0.000	0.000	0.000
93	A	122	PHE	0	0.026	0.006	5.133	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	123	PHE	0	-0.012	-0.015	10.778	0.032	0.032	0.000	0.000	0.000	0.000
95	A	124	THR	0	0.077	0.045	14.452	0.013	0.013	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.953	0.973	16.915	0.070	0.070	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.911	-0.953	19.585	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	127	GLY	0	-0.045	-0.012	18.573	0.004	0.004	0.000	0.000	0.000	0.000
99	A	128	LEU	0	-0.029	-0.014	18.863	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	129	PRO	0	-0.028	0.005	15.068	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	130	ILE	0	-0.025	-0.004	11.980	0.027	0.027	0.000	0.000	0.000	0.000
102	A	131	ALA	0	0.026	0.012	10.582	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	132	LYS	1	0.896	0.950	2.076	1.282	1.510	2.261	-0.675	-1.814	0.001
104	A	133	THR	0	-0.090	-0.068	6.025	0.050	0.050	0.000	0.000	0.000	0.000
105	A	134	ARG	1	0.855	0.917	8.515	0.337	0.337	0.000	0.000	0.000	0.000
106	A	135	GLY	0	0.005	0.019	12.254	0.001	0.001	0.000	0.000	0.000	0.000
107	A	136	LEU	0	-0.069	-0.043	14.635	0.018	0.018	0.000	0.000	0.000	0.000
108	A	137	GLN	0	0.076	0.030	18.346	0.006	0.006	0.000	0.000	0.000	0.000
109	A	138	ASN	0	-0.108	-0.060	21.015	0.010	0.010	0.000	0.000	0.000	0.000
110	A	139	VAL	0	-0.086	-0.047	19.619	0.014	0.014	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.029	0.017	14.916	0.010	0.010	0.000	0.000	0.000	0.000
112	A	141	ASP	-1	-0.848	-0.897	14.021	-0.222	-0.222	0.000	0.000	0.000	0.000
113	A	142	PRO	0	-0.011	-0.028	11.105	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.024	0.029	13.618	0.023	0.023	0.000	0.000	0.000	0.000
115	A	144	PRO	0	-0.010	0.011	15.830	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.042	0.017	15.312	0.011	0.011	0.000	0.000	0.000	0.000
117	A	146	SER	0	-0.014	-0.011	18.387	0.008	0.008	0.000	0.000	0.000	0.000
118	A	147	GLU	-1	-0.851	-0.925	20.569	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	148	ALA	0	-0.024	-0.020	22.127	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	149	GLU	-1	-0.843	-0.938	15.865	-0.309	-0.309	0.000	0.000	0.000	0.000
121	A	150	PHE	0	0.038	0.016	16.943	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	151	LEU	0	-0.010	-0.002	18.266	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	152	THR	0	0.005	0.000	17.810	0.004	0.004	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.886	0.947	10.565	0.430	0.430	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.046	-0.042	15.593	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.827	0.900	17.644	0.160	0.160	0.000	0.000	0.000	0.000
127	A	156	ALA	0	0.032	0.027	15.320	0.008	0.008	0.000	0.000	0.000	0.000
128	A	157	LEU	0	0.014	0.008	11.708	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.003	0.001	15.452	0.014	0.014	0.000	0.000	0.000	0.000
130	A	159	ILE	0	-0.022	-0.014	18.575	0.016	0.016	0.000	0.000	0.000	0.000
131	A	160	CYS	0	-0.046	-0.022	13.840	0.002	0.002	0.000	0.000	0.000	0.000
132	A	161	ALA	0	-0.004	0.005	15.946	0.011	0.011	0.000	0.000	0.000	0.000
133	A	162	PHE	0	-0.040	-0.030	16.921	0.026	0.026	0.000	0.000	0.000	0.000
134	A	163	ASN	0	-0.013	-0.003	18.426	0.024	0.024	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.918	-0.962	15.509	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.881	0.940	15.070	0.112	0.112	0.000	0.000	0.000	0.000
137	A	166	GLN	0	-0.068	-0.020	16.502	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	167	SER	0	0.016	0.014	12.956	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	168	PHE	0	0.048	-0.003	10.296	0.025	0.025	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.824	-0.907	9.460	-0.634	-0.634	0.000	0.000	0.000	0.000
141	A	170	ALA	0	-0.038	-0.025	12.381	0.047	0.047	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.089	-0.051	15.713	0.028	0.028	0.000	0.000	0.000	0.000
143	A	172	VAL	0	-0.029	-0.022	13.649	0.025	0.025	0.000	0.000	0.000	0.000
144	A	173	GLU	-1	-0.958	-0.967	12.950	-0.323	-0.323	0.000	0.000	0.000	0.000
145	A	174	GLY	0	-0.015	0.012	17.230	0.025	0.025	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.065	-0.037	20.492	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	176	LEU	0	0.071	0.022	20.356	0.008	0.008	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.871	-0.947	23.330	-0.111	-0.111	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.116	-0.046	26.343	0.010	0.010	0.000	0.000	0.000	0.000
150	A	179	HIS	0	-0.055	-0.024	21.513	0.002	0.002	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.886	0.943	25.245	0.096	0.096	0.000	0.000	0.000	0.000
152	A	181	GLY	0	0.069	0.025	25.084	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	182	THR	0	-0.071	-0.026	25.026	0.011	0.011	0.000	0.000	0.000	0.000
154	A	183	PRO	0	0.046	0.000	27.595	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	184	PHE	0	-0.006	-0.003	22.598	0.001	0.001	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.738	-0.866	22.040	-0.155	-0.155	0.000	0.000	0.000	0.000
157	A	186	THR	0	0.019	0.007	25.020	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.961	0.981	27.928	0.093	0.093	0.000	0.000	0.000	0.000
159	A	188	VAL	0	-0.022	0.007	22.033	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.018	-0.021	23.043	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.876	-0.932	25.082	-0.101	-0.101	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.072	-0.006	26.171	0.006	0.006	0.000	0.000	0.000	0.000
163	A	192	ALA	0	0.005	-0.007	27.127	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	193	THR	0	0.030	0.004	27.383	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	LEU	0	0.070	0.039	22.426	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.879	-0.930	25.631	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	196	LEU	0	-0.051	-0.033	28.703	0.004	0.004	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.019	-0.002	21.717	0.003	0.003	0.000	0.000	0.000	0.000
169	A	198	THR	0	-0.012	-0.012	26.011	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	199	ALA	0	0.023	0.021	26.855	0.003	0.003	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.016	0.006	26.056	0.004	0.004	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.019	-0.025	22.584	0.003	0.003	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.909	-0.968	26.844	-0.107	-0.107	0.000	0.000	0.000	0.000
174	A	203	GLU	-1	-0.968	-0.975	29.619	-0.084	-0.084	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.115	-0.048	27.131	0.006	0.006	0.000	0.000	0.000	0.000
176	A	205	TYR	0	-0.114	-0.046	26.269	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LEU)