FMO DATABASE

FMODB ID: LZ5J9

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1893984.63276
FMO2-HF: Nuclear repulsion	1824884.746041
FMO2-HF: Total energy	-69099.886719
FMO2-MP2: Total energy	-69302.926164

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.
-25.459	-24.244	7.751	-4.828	-4.137	-0.025

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 : -0.917 / q_NPA : -0.948

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	-0.798	-0.894	1.960	35.037	36.105	7.752	-4.812	-4.008	-0.025
4	A	12	LYS	1	0.878	0.939	4.791	-41.254	-41.107	-0.001	-0.016	-0.129	0.000
5	A	13	GLN	0	-0.040	-0.017	6.976	-1.406	-1.406	0.000	0.000	0.000	0.000
6	A	14	ILE	0	-0.032	-0.023	6.636	-2.323	-2.323	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.874	-0.950	8.486	24.651	24.651	0.000	0.000	0.000	0.000
8	A	16	ASN	0	-0.015	-0.017	10.071	-2.954	-2.954	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.034	-0.011	11.873	-1.492	-1.492	0.000	0.000	0.000	0.000
10	A	18	ILE	0	-0.014	0.008	9.320	-0.913	-0.913	0.000	0.000	0.000	0.000
11	A	19	HIS	0	0.041	0.023	13.596	-0.536	-0.536	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.066	0.025	17.258	-0.549	-0.549	0.000	0.000	0.000	0.000
13	A	21	ALA	0	0.009	0.004	14.900	-0.664	-0.664	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.022	-0.007	15.075	-0.322	-0.322	0.000	0.000	0.000	0.000
15	A	23	PHE	0	0.016	0.002	17.904	-0.619	-0.619	0.000	0.000	0.000	0.000
16	A	24	ASN	0	-0.024	-0.033	20.975	-0.598	-0.598	0.000	0.000	0.000	0.000
17	A	25	ASP	-1	-0.757	-0.851	19.116	15.394	15.394	0.000	0.000	0.000	0.000
18	A	26	PRO	0	-0.010	-0.008	21.212	-0.425	-0.425	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.053	-0.021	21.317	-0.549	-0.549	0.000	0.000	0.000	0.000
20	A	28	SER	0	-0.002	-0.017	20.587	0.104	0.104	0.000	0.000	0.000	0.000
21	A	29	PRO	0	-0.025	-0.012	23.140	-0.284	-0.284	0.000	0.000	0.000	0.000
22	A	30	ARG	1	0.819	0.906	25.404	-11.202	-11.202	0.000	0.000	0.000	0.000
23	A	31	ILE	0	0.018	0.024	28.100	-0.344	-0.344	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.085	0.027	30.579	0.130	0.130	0.000	0.000	0.000	0.000
25	A	33	ALA	0	0.014	0.013	32.579	0.092	0.092	0.000	0.000	0.000	0.000
26	A	34	LYS	1	0.959	0.962	30.082	-10.045	-10.045	0.000	0.000	0.000	0.000
27	A	35	HIS	0	-0.013	0.004	29.780	0.511	0.511	0.000	0.000	0.000	0.000
28	A	36	PRO	0	-0.043	-0.001	29.111	-0.297	-0.297	0.000	0.000	0.000	0.000
29	A	37	LYS	1	0.882	0.938	30.603	-8.803	-8.803	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.008	0.004	26.587	0.287	0.287	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.025	-0.019	24.207	-0.241	-0.241	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.028	0.021	24.254	0.375	0.375	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.011	-0.005	18.941	0.049	0.049	0.000	0.000	0.000	0.000
34	A	42	ASN	0	-0.006	-0.005	21.285	0.101	0.101	0.000	0.000	0.000	0.000
35	A	43	PHE	0	0.052	0.029	15.642	0.048	0.048	0.000	0.000	0.000	0.000
36	A	44	THR	0	0.021	-0.009	20.397	-0.566	-0.566	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.682	-0.846	22.596	12.960	12.960	0.000	0.000	0.000	0.000
38	A	46	TYR	0	0.037	-0.018	24.788	-0.280	-0.280	0.000	0.000	0.000	0.000
39	A	47	ASN	0	-0.015	-0.015	27.515	-0.910	-0.910	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.084	-0.038	25.395	-0.326	-0.326	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.004	-0.010	28.111	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	50	TYR	0	0.081	0.028	27.610	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	51	CYS	0	-0.048	0.018	25.586	0.150	0.150	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.865	0.930	28.077	-9.806	-9.806	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.061	-0.010	31.266	-0.155	-0.155	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.030	0.009	26.616	-0.234	-0.234	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.828	-0.906	29.972	9.743	9.743	0.000	0.000	0.000	0.000
48	A	56	PRO	0	-0.012	-0.012	31.133	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	57	MET	0	-0.062	-0.024	32.496	-0.310	-0.310	0.000	0.000	0.000	0.000
50	A	58	LEU	0	0.010	0.010	27.477	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.802	-0.893	31.341	8.702	8.702	0.000	0.000	0.000	0.000
52	A	60	LYS	1	0.868	0.961	34.150	-8.050	-8.050	0.000	0.000	0.000	0.000
53	A	61	ILE	0	-0.019	-0.016	31.494	-0.220	-0.220	0.000	0.000	0.000	0.000
54	A	62	VAL	0	0.001	0.012	32.069	-0.119	-0.119	0.000	0.000	0.000	0.000
55	A	63	GLN	0	-0.108	-0.073	34.730	-0.309	-0.309	0.000	0.000	0.000	0.000
56	A	64	LYS	1	0.790	0.888	37.735	-7.832	-7.832	0.000	0.000	0.000	0.000
57	A	65	TYR	0	-0.042	-0.039	35.215	-0.260	-0.260	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.066	0.030	35.227	0.268	0.268	0.000	0.000	0.000	0.000
59	A	67	ASP	-1	-0.915	-0.951	34.933	8.760	8.760	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.017	-0.005	29.998	0.306	0.306	0.000	0.000	0.000	0.000
61	A	69	ALA	0	-0.036	-0.012	28.825	-0.185	-0.185	0.000	0.000	0.000	0.000
62	A	70	VAL	0	-0.003	-0.010	26.230	0.268	0.268	0.000	0.000	0.000	0.000
63	A	71	ILE	0	-0.023	0.001	21.802	-0.229	-0.229	0.000	0.000	0.000	0.000
64	A	72	ILE	0	-0.021	-0.009	23.781	0.177	0.177	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.825	0.916	17.683	-16.310	-16.310	0.000	0.000	0.000	0.000
66	A	74	PRO	0	-0.033	-0.024	20.088	0.325	0.325	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.022	0.013	16.050	0.861	0.861	0.000	0.000	0.000	0.000
68	A	76	PRO	0	-0.020	0.002	19.243	-0.437	-0.437	0.000	0.000	0.000	0.000
69	A	77	PHE	0	0.041	-0.001	15.888	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	78	LYS	1	0.853	0.938	21.141	-11.642	-11.642	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.080	0.054	24.025	-0.606	-0.606	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.878	-0.943	25.539	11.472	11.472	0.000	0.000	0.000	0.000
73	A	81	SER	0	0.013	0.009	26.993	0.122	0.122	0.000	0.000	0.000	0.000
74	A	82	SER	0	-0.028	-0.026	24.851	-0.299	-0.299	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.007	0.000	22.213	0.178	0.178	0.000	0.000	0.000	0.000
76	A	84	LEU	0	0.001	0.012	24.713	0.087	0.087	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.030	0.008	28.154	-0.118	-0.118	0.000	0.000	0.000	0.000
78	A	86	ALA	0	0.007	0.003	23.603	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.857	0.917	24.178	-13.132	-13.132	0.000	0.000	0.000	0.000
80	A	88	ILE	0	0.018	0.023	26.150	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	89	ALA	0	0.016	0.021	27.678	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.008	-0.009	22.220	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	91	THR	0	-0.034	-0.029	26.393	0.145	0.145	0.000	0.000	0.000	0.000
84	A	92	THR	0	-0.018	-0.024	28.605	-0.335	-0.335	0.000	0.000	0.000	0.000
85	A	93	TRP	0	-0.082	-0.032	26.380	-0.548	-0.548	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.886	0.953	22.439	-13.183	-13.183	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.913	-0.958	28.932	10.484	10.484	0.000	0.000	0.000	0.000
88	A	96	HIS	0	-0.025	-0.014	32.423	-0.283	-0.283	0.000	0.000	0.000	0.000
89	A	97	PRO	0	0.042	0.022	31.390	-0.188	-0.188	0.000	0.000	0.000	0.000
90	A	98	GLN	0	-0.043	-0.029	33.092	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	99	GLN	0	0.061	0.044	35.939	0.010	0.010	0.000	0.000	0.000	0.000
92	A	100	PHE	0	-0.001	0.006	28.356	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	101	LEU	0	0.037	0.022	33.109	0.089	0.089	0.000	0.000	0.000	0.000
94	A	102	ALA	0	0.082	0.045	34.314	0.011	0.011	0.000	0.000	0.000	0.000
95	A	103	LEU	0	0.031	0.007	32.497	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	104	HIS	0	0.008	-0.001	28.199	0.253	0.253	0.000	0.000	0.000	0.000
97	A	105	GLU	-1	-0.797	-0.900	32.224	8.240	8.240	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.749	0.905	35.083	-8.180	-8.180	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.031	-0.010	30.381	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	108	MET	0	-0.001	0.018	27.577	0.067	0.067	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.001	-0.024	33.010	-0.137	-0.137	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.937	0.989	35.525	-8.357	-8.357	0.000	0.000	0.000	0.000
103	A	111	ARG	1	0.880	0.939	34.462	-8.440	-8.440	0.000	0.000	0.000	0.000
104	A	112	VAL	0	-0.043	-0.035	36.396	-0.200	-0.200	0.000	0.000	0.000	0.000
105	A	113	TYR	0	-0.035	-0.022	28.339	0.030	0.030	0.000	0.000	0.000	0.000
106	A	114	HIS	0	-0.006	-0.001	31.344	-0.424	-0.424	0.000	0.000	0.000	0.000
107	A	115	THR	0	0.021	0.003	33.156	0.041	0.041	0.000	0.000	0.000	0.000
108	A	116	ASP	-1	-0.804	-0.913	34.322	9.489	9.489	0.000	0.000	0.000	0.000
109	A	117	ASP	-1	-0.859	-0.905	35.418	7.690	7.690	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.045	-0.041	35.253	-0.131	-0.131	0.000	0.000	0.000	0.000
111	A	119	ILE	0	0.022	0.016	31.214	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.871	0.925	35.083	-8.287	-8.287	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.028	-0.026	37.946	-0.178	-0.178	0.000	0.000	0.000	0.000
114	A	122	ALA	0	-0.019	-0.010	35.594	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	123	GLN	0	0.030	0.010	35.526	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	124	GLN	0	0.003	0.000	37.886	-0.122	-0.122	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.854	0.919	40.958	-7.609	-7.609	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.017	-0.005	38.279	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	127	GLY	0	-0.022	0.003	40.201	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	ALA	0	-0.043	-0.011	36.343	0.014	0.014	0.000	0.000	0.000	0.000
121	A	129	THR	0	-0.009	-0.026	37.526	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	130	PRO	0	-0.041	-0.026	36.578	0.256	0.256	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.021	0.014	31.976	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	132	THR	0	0.010	0.001	31.235	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	133	LEU	0	0.006	0.007	28.004	0.287	0.287	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.741	-0.866	26.117	12.813	12.813	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.769	-0.859	20.781	15.340	15.340	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.879	0.918	21.359	-11.713	-11.713	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.050	-0.017	21.816	0.303	0.303	0.000	0.000	0.000	0.000
130	A	138	MET	0	0.012	0.001	19.462	0.089	0.089	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.810	-0.896	15.505	21.039	21.039	0.000	0.000	0.000	0.000
132	A	140	THR	0	0.002	0.028	16.655	0.925	0.925	0.000	0.000	0.000	0.000
133	A	141	ILE	0	-0.005	0.004	17.430	0.473	0.473	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.800	0.864	13.597	-17.661	-17.661	0.000	0.000	0.000	0.000
135	A	143	THR	0	-0.007	-0.003	12.707	2.264	2.264	0.000	0.000	0.000	0.000
136	A	144	ASN	0	-0.021	-0.025	13.309	1.043	1.043	0.000	0.000	0.000	0.000
137	A	145	LEU	0	0.008	-0.010	12.560	0.308	0.308	0.000	0.000	0.000	0.000
138	A	146	GLN	0	-0.066	-0.028	8.454	3.222	3.222	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.018	0.002	9.677	1.031	1.031	0.000	0.000	0.000	0.000
140	A	148	ALA	0	0.018	0.004	12.117	-0.326	-0.326	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.923	0.963	6.137	-33.166	-33.166	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.020	-0.016	5.930	0.171	0.171	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.016	0.007	8.866	-0.974	-0.974	0.000	0.000	0.000	0.000
144	A	152	GLY	0	0.016	0.021	11.143	-1.194	-1.194	0.000	0.000	0.000	0.000
145	A	153	VAL	0	-0.051	-0.036	12.403	-1.410	-1.410	0.000	0.000	0.000	0.000
146	A	154	GLN	0	0.004	0.003	13.922	0.510	0.510	0.000	0.000	0.000	0.000
147	A	155	GLY	0	-0.019	-0.002	16.539	-0.385	-0.385	0.000	0.000	0.000	0.000
148	A	156	THR	0	-0.049	0.008	19.170	0.121	0.121	0.000	0.000	0.000	0.000
149	A	157	PRO	0	-0.016	-0.033	21.912	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	158	ALA	0	0.022	0.006	19.190	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	159	THR	0	-0.005	-0.005	21.135	0.208	0.208	0.000	0.000	0.000	0.000
152	A	160	ILE	0	0.009	0.020	17.020	-0.144	-0.144	0.000	0.000	0.000	0.000
153	A	161	ILE	0	-0.011	-0.023	21.191	-0.458	-0.458	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.027	0.015	23.916	-0.208	-0.208	0.000	0.000	0.000	0.000
155	A	163	ASP	-1	-0.870	-0.926	21.117	12.311	12.311	0.000	0.000	0.000	0.000
156	A	164	GLU	-1	-0.850	-0.909	20.786	11.510	11.510	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.026	-0.027	16.314	0.219	0.219	0.000	0.000	0.000	0.000
158	A	166	ILE	0	0.028	0.019	20.360	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	167	PRO	0	-0.014	-0.006	21.038	0.144	0.144	0.000	0.000	0.000	0.000
160	A	168	GLY	0	0.003	-0.003	22.771	-0.482	-0.482	0.000	0.000	0.000	0.000
161	A	169	ALA	0	-0.046	-0.031	25.876	0.022	0.022	0.000	0.000	0.000	0.000
162	A	170	VAL	0	0.025	0.013	28.465	-0.072	-0.072	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.025	0.009	31.274	-0.089	-0.089	0.000	0.000	0.000	0.000
164	A	172	TRP	0	0.045	0.002	34.057	0.138	0.138	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.859	-0.937	35.605	8.246	8.246	0.000	0.000	0.000	0.000
166	A	174	THR	0	0.012	0.004	31.311	0.062	0.062	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.003	0.005	29.532	0.214	0.214	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.769	-0.848	31.928	7.976	7.976	0.000	0.000	0.000	0.000
169	A	177	ALA	0	-0.026	-0.015	34.188	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	VAL	0	0.071	0.039	27.487	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	179	VAL	0	-0.006	-0.009	29.449	0.158	0.158	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.872	0.925	30.966	-7.955	-7.955	0.000	0.000	0.000	0.000
173	A	181	GLU	-1	-0.867	-0.910	29.516	9.757	9.757	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.774	0.875	25.767	-10.935	-10.935	0.000	0.000	0.000	0.000
175	A	183	LEU	0	-0.043	-0.011	29.501	0.096	0.096	0.000	0.000	0.000	0.000
176	A	184	ALA	0	-0.051	-0.027	32.012	-0.133	-0.133	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.033	-0.022	29.725	-0.123	-0.123	0.000	0.000	0.000	0.000
178	A	186	ALA	0	-0.053	-0.009	29.409	-0.074	-0.074	0.000	0.000	0.000	0.000

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