FMO DATABASE

FMODB ID: JLGG9

Calculation Name: 1DOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DOV

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1603275.423454
FMO2-HF: Nuclear repulsion	1533308.69357
FMO2-HF: Total energy	-69966.729884
FMO2-MP2: Total energy	-70169.345672

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:82:GLU)

Summations of interaction energy for fragment #1(A:82:GLU)

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.
-150.079	-152.681	24.19	-11.134	-10.453	0.104

Interaction energy analysis for fragmet #1(A:82:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.805 / q_NPA : -0.894

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	84	GLN	0	0.010	0.020	1.870	-38.681	-43.395	22.859	-9.793	-8.353	0.105
4	A	85	PHE	0	0.099	0.057	5.243	-3.911	-3.783	-0.001	-0.008	-0.119	0.000
5	A	86	LEU	0	0.030	0.023	6.738	-2.578	-2.578	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.873	0.921	3.962	-68.567	-68.192	0.000	-0.173	-0.201	0.001
7	A	88	GLU	-1	-0.908	-0.964	8.672	29.945	29.945	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.823	-0.895	11.151	18.344	18.344	0.000	0.000	0.000	0.000
9	A	90	LEU	0	-0.011	-0.009	11.128	-1.932	-1.932	0.000	0.000	0.000	0.000
10	A	91	VAL	0	-0.005	0.002	12.196	-1.763	-1.763	0.000	0.000	0.000	0.000
11	A	92	VAL	0	-0.005	0.002	14.666	-1.631	-1.631	0.000	0.000	0.000	0.000
12	A	93	ALA	0	0.007	0.004	16.440	-1.286	-1.286	0.000	0.000	0.000	0.000
13	A	94	VAL	0	-0.011	-0.011	16.209	-1.132	-1.132	0.000	0.000	0.000	0.000
14	A	95	GLU	-1	-0.794	-0.873	18.718	13.080	13.080	0.000	0.000	0.000	0.000
15	A	96	ASP	-1	-0.873	-0.920	20.938	13.572	13.572	0.000	0.000	0.000	0.000
16	A	97	VAL	0	-0.031	-0.020	21.627	-0.832	-0.832	0.000	0.000	0.000	0.000
17	A	98	ARG	1	0.751	0.838	22.873	-13.642	-13.642	0.000	0.000	0.000	0.000
18	A	99	LYS	1	0.857	0.923	22.560	-14.607	-14.607	0.000	0.000	0.000	0.000
19	A	100	GLN	0	-0.003	-0.009	26.642	-0.916	-0.916	0.000	0.000	0.000	0.000
20	A	101	GLY	0	0.002	0.010	27.342	-0.461	-0.461	0.000	0.000	0.000	0.000
21	A	102	ASP	-1	-0.860	-0.915	28.835	10.953	10.953	0.000	0.000	0.000	0.000
22	A	103	LEU	0	-0.007	0.001	30.904	-0.461	-0.461	0.000	0.000	0.000	0.000
23	A	104	MET	0	-0.019	0.007	31.768	-0.452	-0.452	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.955	0.976	32.345	-10.169	-10.169	0.000	0.000	0.000	0.000
25	A	106	SER	0	-0.046	-0.026	34.475	-0.322	-0.322	0.000	0.000	0.000	0.000
26	A	107	ALA	0	0.040	0.017	36.817	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	108	ALA	0	-0.024	-0.027	36.981	-0.256	-0.256	0.000	0.000	0.000	0.000
28	A	109	GLY	0	0.001	0.012	38.647	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.856	-0.946	40.454	7.349	7.349	0.000	0.000	0.000	0.000
30	A	111	PHE	0	-0.046	-0.037	41.878	-0.217	-0.217	0.000	0.000	0.000	0.000
31	A	112	ALA	0	-0.034	-0.017	42.148	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.900	-0.941	44.097	7.069	7.069	0.000	0.000	0.000	0.000
33	A	114	ASP	-1	-0.886	-0.942	46.548	6.373	6.373	0.000	0.000	0.000	0.000
34	A	115	PRO	0	0.031	0.021	46.776	0.020	0.020	0.000	0.000	0.000	0.000
35	A	116	CYS	0	-0.045	-0.028	47.805	-0.055	-0.055	0.000	0.000	0.000	0.000
36	A	117	SER	0	0.005	0.019	48.059	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	118	SER	0	-0.014	-0.018	47.460	0.223	0.223	0.000	0.000	0.000	0.000
38	A	119	VAL	0	0.027	0.009	45.725	0.155	0.155	0.000	0.000	0.000	0.000
39	A	120	LYS	1	0.854	0.930	43.919	-6.753	-6.753	0.000	0.000	0.000	0.000
40	A	121	ARG	1	0.989	1.008	42.575	-6.811	-6.811	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.011	0.003	41.850	0.197	0.197	0.000	0.000	0.000	0.000
42	A	123	ASN	0	-0.015	-0.005	40.093	0.192	0.192	0.000	0.000	0.000	0.000
43	A	124	MET	0	0.044	0.032	37.924	0.262	0.262	0.000	0.000	0.000	0.000
44	A	125	VAL	0	-0.021	-0.016	36.961	0.282	0.282	0.000	0.000	0.000	0.000
45	A	126	ARG	1	0.844	0.907	36.434	-7.700	-7.700	0.000	0.000	0.000	0.000
46	A	127	ALA	0	0.059	0.036	33.782	0.275	0.275	0.000	0.000	0.000	0.000
47	A	128	ALA	0	0.041	0.010	32.284	0.381	0.381	0.000	0.000	0.000	0.000
48	A	129	ARG	1	0.916	0.964	31.605	-8.265	-8.265	0.000	0.000	0.000	0.000
49	A	130	ALA	0	0.039	0.040	29.944	0.328	0.328	0.000	0.000	0.000	0.000
50	A	131	LEU	0	0.037	0.012	26.766	0.478	0.478	0.000	0.000	0.000	0.000
51	A	132	LEU	0	0.001	0.003	26.704	0.505	0.505	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.024	-0.016	26.234	0.345	0.345	0.000	0.000	0.000	0.000
53	A	134	ALA	0	0.010	0.010	23.481	0.507	0.507	0.000	0.000	0.000	0.000
54	A	135	VAL	0	0.012	-0.006	22.010	0.774	0.774	0.000	0.000	0.000	0.000
55	A	136	THR	0	-0.037	-0.034	21.707	0.643	0.643	0.000	0.000	0.000	0.000
56	A	137	ARG	1	0.846	0.910	16.309	-16.974	-16.974	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.002	-0.001	16.487	0.923	0.923	0.000	0.000	0.000	0.000
58	A	139	LEU	0	-0.028	-0.022	16.822	1.076	1.076	0.000	0.000	0.000	0.000
59	A	140	ILE	0	0.007	0.005	17.286	0.645	0.645	0.000	0.000	0.000	0.000
60	A	141	LEU	0	0.012	0.016	11.697	0.713	0.713	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.001	-0.002	12.606	1.936	1.936	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.781	-0.852	12.661	19.698	19.698	0.000	0.000	0.000	0.000
63	A	144	MET	0	-0.004	-0.003	11.998	0.517	0.517	0.000	0.000	0.000	0.000
64	A	145	ALA	0	0.002	0.007	8.635	1.869	1.869	0.000	0.000	0.000	0.000
65	A	146	ASP	-1	-0.855	-0.927	8.101	30.659	30.659	0.000	0.000	0.000	0.000
66	A	147	VAL	0	0.071	0.033	9.835	1.480	1.480	0.000	0.000	0.000	0.000
67	A	148	TYR	0	-0.020	-0.024	3.656	-0.791	-0.509	0.004	-0.050	-0.236	0.000
68	A	149	LYS	1	0.787	0.886	5.095	-29.743	-29.743	0.000	0.000	0.000	0.000
69	A	150	LEU	0	-0.044	-0.019	6.151	1.065	1.065	0.000	0.000	0.000	0.000
70	A	151	LEU	0	0.020	-0.003	8.358	-0.355	-0.355	0.000	0.000	0.000	0.000
71	A	152	VAL	0	0.015	0.016	2.381	-2.618	-1.291	1.328	-1.110	-1.544	-0.002
72	A	153	GLN	0	-0.028	-0.016	5.418	0.448	0.448	0.000	0.000	0.000	0.000
73	A	154	LEU	0	-0.020	-0.012	7.759	-2.599	-2.599	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.900	0.921	7.658	-21.933	-21.933	0.000	0.000	0.000	0.000
75	A	156	VAL	0	-0.019	0.007	6.467	-1.642	-1.642	0.000	0.000	0.000	0.000
76	A	157	VAL	0	-0.019	-0.005	9.108	-2.048	-2.048	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.810	-0.880	12.252	17.064	17.064	0.000	0.000	0.000	0.000
78	A	159	ASP	-1	-0.814	-0.902	11.413	17.489	17.489	0.000	0.000	0.000	0.000
79	A	160	GLY	0	0.019	0.012	13.114	-0.924	-0.924	0.000	0.000	0.000	0.000
80	A	161	ILE	0	-0.022	-0.025	14.892	-1.190	-1.190	0.000	0.000	0.000	0.000
81	A	162	LEU	0	-0.041	-0.018	16.680	-0.991	-0.991	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.866	0.919	12.710	-19.292	-19.292	0.000	0.000	0.000	0.000
83	A	164	LEU	0	-0.045	-0.018	18.624	-0.593	-0.593	0.000	0.000	0.000	0.000
84	A	165	ARG	1	0.769	0.858	20.948	-11.645	-11.645	0.000	0.000	0.000	0.000
85	A	166	ASN	0	-0.014	-0.014	20.612	-0.896	-0.896	0.000	0.000	0.000	0.000
86	A	167	ALA	0	0.000	0.020	22.912	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.032	0.018	24.073	-0.329	-0.329	0.000	0.000	0.000	0.000
88	A	169	ASN	0	-0.024	-0.017	26.991	-0.717	-0.717	0.000	0.000	0.000	0.000
89	A	170	GLU	-1	-0.781	-0.891	27.272	9.643	9.643	0.000	0.000	0.000	0.000
90	A	171	GLN	0	-0.014	0.000	27.749	0.376	0.376	0.000	0.000	0.000	0.000
91	A	172	ASP	-1	-0.821	-0.909	23.262	11.942	11.942	0.000	0.000	0.000	0.000
92	A	173	LEU	0	-0.010	0.009	22.845	0.699	0.699	0.000	0.000	0.000	0.000
93	A	174	GLY	0	0.021	0.012	23.520	0.434	0.434	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.030	-0.004	19.850	0.286	0.286	0.000	0.000	0.000	0.000
95	A	176	GLN	0	0.010	-0.008	17.810	1.354	1.354	0.000	0.000	0.000	0.000
96	A	177	TYR	0	0.018	0.007	18.777	0.883	0.883	0.000	0.000	0.000	0.000
97	A	178	LYS	1	0.865	0.920	19.978	-12.121	-12.121	0.000	0.000	0.000	0.000
98	A	179	ALA	0	0.013	0.012	15.362	0.568	0.568	0.000	0.000	0.000	0.000
99	A	180	LEU	0	-0.004	0.008	14.962	1.225	1.225	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.819	0.900	15.896	-14.325	-14.325	0.000	0.000	0.000	0.000
101	A	182	PRO	0	0.053	0.023	14.183	0.119	0.119	0.000	0.000	0.000	0.000
102	A	183	GLU	-1	-0.793	-0.869	9.727	29.841	29.841	0.000	0.000	0.000	0.000
103	A	184	VAL	0	0.007	-0.004	12.639	0.644	0.644	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.789	-0.877	15.468	16.049	16.049	0.000	0.000	0.000	0.000
105	A	186	LYS	1	0.810	0.879	8.742	-30.753	-30.753	0.000	0.000	0.000	0.000
106	A	187	LEU	0	0.041	0.022	11.394	0.466	0.466	0.000	0.000	0.000	0.000
107	A	188	ASN	0	0.006	0.016	12.666	-0.524	-0.524	0.000	0.000	0.000	0.000
108	A	189	ILE	0	-0.005	-0.007	13.921	-0.474	-0.474	0.000	0.000	0.000	0.000
109	A	190	MET	0	-0.074	-0.037	7.006	-0.226	-0.226	0.000	0.000	0.000	0.000
110	A	191	ALA	0	0.038	0.010	12.691	-0.407	-0.407	0.000	0.000	0.000	0.000
111	A	192	ALA	0	-0.044	-0.028	15.285	-0.874	-0.874	0.000	0.000	0.000	0.000
112	A	193	LYS	1	0.957	0.989	12.916	-23.275	-23.275	0.000	0.000	0.000	0.000
113	A	194	ARG	1	0.837	0.909	13.558	-20.263	-20.263	0.000	0.000	0.000	0.000
114	A	195	GLN	0	0.014	0.026	16.657	-0.424	-0.424	0.000	0.000	0.000	0.000
115	A	196	GLN	0	-0.029	-0.025	19.704	-0.199	-0.199	0.000	0.000	0.000	0.000
116	A	197	GLU	-1	-0.862	-0.915	16.446	18.188	18.188	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.053	-0.025	18.892	-0.503	-0.503	0.000	0.000	0.000	0.000
118	A	199	LYS	1	0.958	0.979	21.985	-13.287	-13.287	0.000	0.000	0.000	0.000
119	A	200	ASP	-1	-0.812	-0.910	25.396	10.365	10.365	0.000	0.000	0.000	0.000
120	A	201	VAL	0	0.002	-0.007	26.193	0.436	0.436	0.000	0.000	0.000	0.000
121	A	202	GLY	0	0.093	0.061	27.633	0.156	0.156	0.000	0.000	0.000	0.000
122	A	203	ASN	0	-0.024	-0.034	23.050	0.140	0.140	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.831	0.919	23.273	-12.000	-12.000	0.000	0.000	0.000	0.000
124	A	205	ASP	-1	-0.875	-0.939	24.134	11.118	11.118	0.000	0.000	0.000	0.000
125	A	206	GLN	0	-0.046	-0.019	23.350	0.298	0.298	0.000	0.000	0.000	0.000
126	A	207	MET	0	-0.024	0.007	16.479	0.290	0.290	0.000	0.000	0.000	0.000
127	A	208	ALA	0	-0.027	-0.006	21.585	0.328	0.328	0.000	0.000	0.000	0.000
128	A	209	ALA	0	0.012	0.005	24.041	0.029	0.029	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.018	-0.001	20.705	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	211	ARG	1	0.873	0.910	18.457	-15.044	-15.044	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.001	0.011	20.911	0.060	0.060	0.000	0.000	0.000	0.000
132	A	213	ILE	0	-0.030	-0.025	24.349	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	214	LEU	0	0.005	0.004	16.968	-0.152	-0.152	0.000	0.000	0.000	0.000
134	A	215	GLN	0	-0.027	-0.016	20.098	0.207	0.207	0.000	0.000	0.000	0.000
135	A	216	LYS	1	0.915	0.968	22.124	-10.829	-10.829	0.000	0.000	0.000	0.000
136	A	217	ASN	0	0.010	-0.015	24.443	-0.576	-0.576	0.000	0.000	0.000	0.000
137	A	218	VAL	0	0.010	0.020	19.848	-0.225	-0.225	0.000	0.000	0.000	0.000
138	A	219	PRO	0	0.009	-0.002	23.022	-0.130	-0.130	0.000	0.000	0.000	0.000
139	A	220	ILE	0	0.025	0.023	25.936	-0.319	-0.319	0.000	0.000	0.000	0.000
140	A	221	LEU	0	0.028	0.022	22.303	-0.331	-0.331	0.000	0.000	0.000	0.000
141	A	222	TYR	0	0.002	0.020	24.585	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	223	THR	0	-0.015	-0.013	26.153	-0.375	-0.375	0.000	0.000	0.000	0.000
143	A	224	ALA	0	0.007	0.004	28.938	-0.306	-0.306	0.000	0.000	0.000	0.000
144	A	225	SER	0	-0.013	-0.050	26.358	-0.174	-0.174	0.000	0.000	0.000	0.000
145	A	226	GLN	0	-0.001	-0.001	28.409	0.029	0.029	0.000	0.000	0.000	0.000
146	A	227	ALA	0	0.023	0.013	30.428	-0.241	-0.241	0.000	0.000	0.000	0.000
147	A	228	CYS	0	-0.127	-0.062	30.469	-0.233	-0.233	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.044	-0.006	28.161	-0.154	-0.154	0.000	0.000	0.000	0.000
149	A	230	GLN	0	-0.042	-0.029	32.669	-0.358	-0.358	0.000	0.000	0.000	0.000
150	A	231	HIS	0	-0.012	-0.007	35.833	-0.189	-0.189	0.000	0.000	0.000	0.000
151	A	232	PRO	0	0.052	0.037	35.364	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	233	ASP	-1	-0.887	-0.945	36.345	7.526	7.526	0.000	0.000	0.000	0.000
153	A	234	VAL	0	-0.019	0.000	37.834	-0.122	-0.122	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.016	-0.021	36.067	0.244	0.244	0.000	0.000	0.000	0.000
155	A	236	ALA	0	0.018	0.005	35.494	0.197	0.197	0.000	0.000	0.000	0.000
156	A	237	TYR	0	0.032	0.007	33.990	0.148	0.148	0.000	0.000	0.000	0.000
157	A	238	LYS	1	0.939	0.965	31.305	-8.099	-8.099	0.000	0.000	0.000	0.000
158	A	239	ALA	0	0.007	0.012	30.654	0.302	0.302	0.000	0.000	0.000	0.000
159	A	240	ASN	0	0.015	0.004	31.402	0.220	0.220	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.867	0.922	26.484	-10.119	-10.119	0.000	0.000	0.000	0.000
161	A	242	ASP	-1	-0.763	-0.852	26.751	10.716	10.716	0.000	0.000	0.000	0.000
162	A	243	LEU	0	-0.009	-0.002	26.966	0.287	0.287	0.000	0.000	0.000	0.000
163	A	244	ILE	0	-0.002	0.004	25.751	0.287	0.287	0.000	0.000	0.000	0.000
164	A	245	TYR	0	0.028	0.003	19.218	0.186	0.186	0.000	0.000	0.000	0.000
165	A	246	LYS	1	0.936	0.969	22.717	-9.926	-9.926	0.000	0.000	0.000	0.000
166	A	247	GLN	0	0.021	0.010	23.790	0.433	0.433	0.000	0.000	0.000	0.000
167	A	248	LEU	0	-0.017	0.014	20.070	0.263	0.263	0.000	0.000	0.000	0.000
168	A	249	GLN	0	0.011	-0.010	16.141	0.720	0.720	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.024	0.003	19.414	0.369	0.369	0.000	0.000	0.000	0.000
170	A	251	ALA	0	-0.016	-0.006	21.483	0.174	0.174	0.000	0.000	0.000	0.000
171	A	252	VAL	0	0.012	-0.002	14.955	0.417	0.417	0.000	0.000	0.000	0.000
172	A	253	THR	0	-0.017	-0.034	16.642	0.790	0.790	0.000	0.000	0.000	0.000
173	A	254	GLY	0	0.001	0.006	18.179	0.065	0.065	0.000	0.000	0.000	0.000
174	A	255	ILE	0	0.001	-0.008	15.109	0.015	0.015	0.000	0.000	0.000	0.000
175	A	256	SER	0	-0.014	-0.007	14.431	0.615	0.615	0.000	0.000	0.000	0.000
176	A	257	ASN	0	-0.013	0.005	15.356	0.139	0.139	0.000	0.000	0.000	0.000
177	A	258	ALA	0	0.014	0.005	18.526	-0.028	-0.028	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.021	-0.002	14.888	-0.128	-0.128	0.000	0.000	0.000	0.000
179	A	260	GLN	0	-0.053	-0.047	14.759	0.853	0.853	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.015	0.006	17.204	-0.428	-0.428	0.000	0.000	0.000	0.000
181	A	262	THR	0	-0.110	-0.060	18.359	-1.103	-1.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:82:GLU)