FMO DATABASE

FMODB ID: JL839

Calculation Name: 4GXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GXZ

Chain ID: A

ChEMBL ID:

UniProt ID: H9L4C1

Base Structure: X-ray

Registration Date: 2023-09-20

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	178
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1890254.301015
FMO2-HF: Nuclear repulsion	1821155.609672
FMO2-HF: Total energy	-69098.691343
FMO2-MP2: Total energy	-69301.864455

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:9:ASP)

Summations of interaction energy for fragment #1(A:9:ASP)

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.
-16.159	-12.135	0.232	-1.427	-2.829	0.008

Interaction energy analysis for fragmet #1(A:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.952

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	11	GLU	-1	-0.879	-0.955	2.914	46.811	50.692	0.233	-1.415	-2.699	0.008
4	A	12	LYS	1	0.956	0.972	4.953	-40.030	-39.887	-0.001	-0.012	-0.130	0.000
5	A	13	GLN	0	-0.044	-0.025	6.199	-1.897	-1.897	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.049	-0.014	6.061	-2.915	-2.915	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.905	-0.960	8.709	23.834	23.834	0.000	0.000	0.000	0.000
8	A	16	ASN	0	-0.010	-0.012	10.373	-2.865	-2.865	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.053	-0.022	10.937	-1.637	-1.637	0.000	0.000	0.000	0.000
10	A	18	ILE	0	-0.008	0.015	9.975	-1.090	-1.090	0.000	0.000	0.000	0.000
11	A	19	HIS	0	0.048	0.025	13.537	-0.656	-0.656	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.074	0.032	17.278	-0.688	-0.688	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.001	0.010	15.006	-0.749	-0.749	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.023	-0.007	15.572	-0.661	-0.661	0.000	0.000	0.000	0.000
15	A	23	PHE	0	-0.005	-0.009	18.004	-0.705	-0.705	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.065	-0.053	20.839	-0.564	-0.564	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.769	-0.866	19.242	15.702	15.702	0.000	0.000	0.000	0.000
18	A	26	PRO	0	-0.039	-0.013	21.098	-0.604	-0.604	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.059	-0.031	21.452	-0.663	-0.663	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.020	-0.022	20.878	0.099	0.099	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.016	-0.004	23.354	-0.305	-0.305	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.886	0.951	26.001	-11.288	-11.288	0.000	0.000	0.000	0.000
23	A	31	ILE	0	0.008	0.016	28.354	-0.333	-0.333	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.087	0.037	31.113	0.114	0.114	0.000	0.000	0.000	0.000
25	A	33	ALA	0	0.022	0.010	32.837	0.108	0.108	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.973	0.964	29.990	-10.197	-10.197	0.000	0.000	0.000	0.000
27	A	35	HIS	0	-0.034	-0.011	30.030	0.483	0.483	0.000	0.000	0.000	0.000
28	A	36	PRO	0	-0.038	0.014	29.080	-0.331	-0.331	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.939	0.965	30.631	-8.899	-8.899	0.000	0.000	0.000	0.000
30	A	38	LEU	0	0.004	0.008	27.274	0.293	0.293	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.028	-0.020	24.555	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.021	0.017	24.687	0.414	0.414	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.001	0.008	19.305	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.006	-0.006	21.892	0.097	0.097	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.034	0.016	16.123	0.054	0.054	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.036	-0.010	20.993	-0.516	-0.516	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.722	-0.861	23.019	12.980	12.980	0.000	0.000	0.000	0.000
38	A	46	TYR	0	0.014	-0.031	25.036	-0.264	-0.264	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.013	-0.016	27.739	-0.876	-0.876	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.093	0.002	26.039	-0.243	-0.243	0.000	0.000	0.000	0.000
41	A	49	PRO	0	0.010	-0.003	28.197	-0.134	-0.134	0.000	0.000	0.000	0.000
42	A	50	TYR	0	0.076	0.020	28.263	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	51	CYS	0	-0.034	0.012	25.830	0.137	0.137	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.881	0.956	28.473	-9.815	-9.815	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.095	-0.044	31.974	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.048	0.014	27.427	-0.222	-0.222	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.853	-0.904	30.665	9.948	9.948	0.000	0.000	0.000	0.000
48	A	56	PRO	0	0.011	0.005	31.739	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	57	MET	0	-0.062	-0.020	32.506	-0.228	-0.228	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.023	0.016	27.798	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.813	-0.909	32.060	8.730	8.730	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.925	0.985	34.584	-8.057	-8.057	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.035	-0.020	32.240	-0.208	-0.208	0.000	0.000	0.000	0.000
54	A	62	VAL	0	-0.004	0.003	32.440	-0.121	-0.121	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.073	-0.047	35.072	-0.270	-0.270	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.774	0.892	38.338	-7.849	-7.849	0.000	0.000	0.000	0.000
57	A	65	TYR	0	-0.110	-0.098	35.541	-0.245	-0.245	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.069	0.035	35.558	0.288	0.288	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.918	-0.957	34.880	8.763	8.763	0.000	0.000	0.000	0.000
60	A	68	VAL	0	-0.021	-0.015	30.324	0.367	0.367	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.042	-0.011	29.052	-0.201	-0.201	0.000	0.000	0.000	0.000
62	A	70	VAL	0	0.011	-0.005	26.794	0.313	0.313	0.000	0.000	0.000	0.000
63	A	71	ILE	0	-0.026	-0.010	22.224	-0.164	-0.164	0.000	0.000	0.000	0.000
64	A	72	ILE	0	0.003	0.003	24.192	0.198	0.198	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.831	0.915	18.111	-16.334	-16.334	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.033	-0.027	20.784	0.209	0.209	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.022	0.012	16.144	0.911	0.911	0.000	0.000	0.000	0.000
68	A	76	PRO	0	-0.030	-0.008	19.541	-0.499	-0.499	0.000	0.000	0.000	0.000
69	A	77	PHE	0	0.066	0.023	16.121	0.121	0.121	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.872	0.952	21.364	-11.688	-11.688	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.076	0.051	24.014	-0.611	-0.611	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.859	-0.939	25.566	11.367	11.367	0.000	0.000	0.000	0.000
73	A	81	SER	0	0.011	0.011	27.140	0.218	0.218	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.037	-0.039	24.767	-0.284	-0.284	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.013	0.001	22.400	0.206	0.206	0.000	0.000	0.000	0.000
76	A	84	LEU	0	-0.001	0.004	24.837	0.126	0.126	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.031	0.009	28.230	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.026	0.014	23.789	-0.092	-0.092	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.873	0.923	24.177	-12.866	-12.866	0.000	0.000	0.000	0.000
80	A	88	ILE	0	0.013	0.031	26.238	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.019	0.011	27.799	-0.196	-0.196	0.000	0.000	0.000	0.000
82	A	90	LEU	0	-0.002	-0.013	22.353	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.051	-0.046	26.612	0.117	0.117	0.000	0.000	0.000	0.000
84	A	92	THR	0	-0.002	-0.004	28.728	-0.338	-0.338	0.000	0.000	0.000	0.000
85	A	93	TRP	0	-0.080	-0.018	26.460	-0.506	-0.506	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.911	0.950	22.744	-13.136	-13.136	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.942	-0.967	28.987	10.236	10.236	0.000	0.000	0.000	0.000
88	A	96	HIS	0	-0.014	-0.009	32.520	-0.224	-0.224	0.000	0.000	0.000	0.000
89	A	97	PRO	0	0.064	0.041	31.662	-0.129	-0.129	0.000	0.000	0.000	0.000
90	A	98	GLN	0	-0.046	-0.044	33.215	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	99	GLN	0	0.024	0.021	35.970	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	100	PHE	0	0.008	0.011	28.556	-0.037	-0.037	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.038	0.028	33.355	0.101	0.101	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.090	0.049	34.495	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.002	-0.015	32.707	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	104	HIS	0	0.006	-0.003	28.348	0.210	0.210	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.888	-0.958	32.556	8.516	8.516	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.861	0.954	35.340	-8.019	-8.019	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.038	-0.016	30.703	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	108	MET	0	0.011	0.020	27.866	0.006	0.006	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.002	-0.012	33.208	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.893	0.974	35.836	-8.267	-8.267	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.931	0.956	34.930	-8.460	-8.460	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.020	-0.013	36.897	-0.156	-0.156	0.000	0.000	0.000	0.000
105	A	113	TYR	0	-0.055	-0.038	28.345	0.017	0.017	0.000	0.000	0.000	0.000
106	A	114	HIS	0	0.012	0.009	31.731	-0.404	-0.404	0.000	0.000	0.000	0.000
107	A	115	THR	0	0.023	0.005	33.233	0.054	0.054	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.805	-0.913	33.798	9.559	9.559	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.914	-0.963	35.721	7.854	7.854	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.099	-0.076	35.669	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	119	ILE	0	0.021	0.017	31.472	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.995	1.002	35.413	-8.230	-8.230	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.050	-0.027	38.193	-0.260	-0.260	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.032	-0.013	36.158	-0.164	-0.164	0.000	0.000	0.000	0.000
115	A	123	GLN	0	0.069	0.021	35.331	-0.157	-0.157	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.002	0.005	38.174	-0.144	-0.144	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.882	0.934	41.225	-7.741	-7.741	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.036	-0.008	38.250	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	127	GLY	0	-0.022	0.012	40.140	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.034	-0.017	36.676	0.005	0.005	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.039	-0.028	38.044	-0.160	-0.160	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.029	-0.012	36.846	0.250	0.250	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.021	0.014	31.963	0.022	0.022	0.000	0.000	0.000	0.000
124	A	132	THR	0	0.022	0.009	31.523	-0.107	-0.107	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.047	-0.026	28.028	0.313	0.313	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.807	-0.900	25.617	11.752	11.752	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.835	-0.929	19.589	16.008	16.008	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.940	0.964	21.206	-11.725	-11.725	0.000	0.000	0.000	0.000
129	A	137	SER	0	0.018	0.027	21.264	0.617	0.617	0.000	0.000	0.000	0.000
130	A	138	MET	0	0.001	0.000	19.896	0.102	0.102	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.809	-0.918	15.778	21.060	21.060	0.000	0.000	0.000	0.000
132	A	140	THR	0	-0.017	0.010	16.511	0.909	0.909	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.008	0.004	17.622	0.461	0.461	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.834	0.917	13.683	-18.451	-18.451	0.000	0.000	0.000	0.000
135	A	143	THR	0	0.003	-0.004	13.044	2.063	2.063	0.000	0.000	0.000	0.000
136	A	144	ASN	0	0.004	-0.004	13.347	1.173	1.173	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.024	-0.016	12.965	0.348	0.348	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.052	-0.026	9.229	1.530	1.530	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.022	0.006	9.698	1.300	1.300	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.017	0.003	12.226	-0.288	-0.288	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.932	0.964	6.563	-32.403	-32.403	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.002	-0.001	6.105	-0.368	-0.368	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.014	0.006	9.371	-0.941	-0.941	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.014	0.019	12.165	-1.426	-1.426	0.000	0.000	0.000	0.000
145	A	153	VAL	0	-0.049	-0.025	13.713	-1.511	-1.511	0.000	0.000	0.000	0.000
146	A	154	GLN	0	-0.008	-0.009	14.998	0.849	0.849	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.029	-0.007	17.248	-0.428	-0.428	0.000	0.000	0.000	0.000
148	A	156	THR	0	-0.045	-0.003	19.892	0.139	0.139	0.000	0.000	0.000	0.000
149	A	157	PRO	0	-0.028	-0.051	22.417	-0.356	-0.356	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.023	0.006	19.882	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	159	THR	0	0.006	-0.006	21.596	0.253	0.253	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.008	0.019	17.517	-0.125	-0.125	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.004	-0.011	21.902	-0.423	-0.423	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.030	0.011	25.020	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.887	-0.934	22.116	12.677	12.677	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.860	-0.915	22.253	11.564	11.564	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.040	-0.025	17.055	0.137	0.137	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.027	0.005	21.121	-0.140	-0.140	0.000	0.000	0.000	0.000
159	A	167	PRO	0	-0.015	-0.007	22.203	0.084	0.084	0.000	0.000	0.000	0.000
160	A	168	GLY	0	-0.002	-0.008	23.697	-0.497	-0.497	0.000	0.000	0.000	0.000
161	A	169	ALA	0	-0.044	-0.020	26.494	0.009	0.009	0.000	0.000	0.000	0.000
162	A	170	VAL	0	0.042	0.021	29.008	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.021	0.004	31.741	-0.121	-0.121	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.049	0.005	34.683	0.136	0.136	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.885	-0.943	36.254	8.147	8.147	0.000	0.000	0.000	0.000
166	A	174	THR	0	0.004	0.001	32.319	0.053	0.053	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.017	-0.008	30.284	0.178	0.178	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.772	-0.847	32.705	8.126	8.126	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.031	-0.015	35.218	0.003	0.003	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.064	0.039	28.489	0.016	0.016	0.000	0.000	0.000	0.000
171	A	179	VAL	0	0.005	0.001	30.436	0.176	0.176	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.934	0.965	32.001	-7.896	-7.896	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.858	-0.914	30.873	10.001	10.001	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.770	0.872	27.111	-11.034	-11.034	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.041	-0.025	30.349	0.109	0.109	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.080	-0.048	32.728	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.027	-0.014	30.369	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.077	-0.016	30.117	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ASP)