FMO DATABASE

FMODB ID: 85MMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1602506.648044
FMO2-HF: Nuclear repulsion	1532542.287427
FMO2-HF: Total energy	-69964.360617
FMO2-MP2: Total energy	-70167.368041

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.
-111.623	-113.627	15.81	-5.522	-8.284	0.036

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 : -0.918 / q_NPA : -0.970

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	0.024	0.008	1.815	-17.494	-20.840	15.445	-5.043	-7.057	0.034
4	A	85	PHE	0	0.100	0.056	4.436	-3.933	-3.743	0.000	-0.028	-0.161	0.000
5	A	86	LEU	0	0.050	0.028	7.051	-2.654	-2.654	0.000	0.000	0.000	0.000
6	A	87	LYS	1	0.914	0.967	5.986	-48.888	-48.888	0.000	0.000	0.000	0.000
7	A	88	GLU	-1	-0.933	-0.977	8.562	27.698	27.698	0.000	0.000	0.000	0.000
8	A	89	GLU	-1	-0.866	-0.928	10.526	18.408	18.408	0.000	0.000	0.000	0.000
9	A	90	LEU	0	-0.024	-0.019	11.354	-1.770	-1.770	0.000	0.000	0.000	0.000
10	A	91	VAL	0	0.012	0.010	12.387	-1.464	-1.464	0.000	0.000	0.000	0.000
11	A	92	VAL	0	0.019	0.009	14.941	-1.509	-1.509	0.000	0.000	0.000	0.000
12	A	93	ALA	0	-0.014	-0.005	16.345	-1.202	-1.202	0.000	0.000	0.000	0.000
13	A	94	VAL	0	-0.005	-0.012	16.512	-1.063	-1.063	0.000	0.000	0.000	0.000
14	A	95	GLU	-1	-0.850	-0.918	19.223	13.731	13.731	0.000	0.000	0.000	0.000
15	A	96	ASP	-1	-0.928	-0.943	21.327	13.339	13.339	0.000	0.000	0.000	0.000
16	A	97	VAL	0	-0.030	-0.028	21.690	-0.790	-0.790	0.000	0.000	0.000	0.000
17	A	98	ARG	1	0.856	0.935	22.913	-13.622	-13.622	0.000	0.000	0.000	0.000
18	A	99	LYS	1	0.923	0.955	24.007	-13.486	-13.486	0.000	0.000	0.000	0.000
19	A	100	GLN	0	-0.031	-0.023	26.734	-0.839	-0.839	0.000	0.000	0.000	0.000
20	A	101	GLY	0	0.038	0.019	27.727	-0.428	-0.428	0.000	0.000	0.000	0.000
21	A	102	ASP	-1	-0.914	-0.950	29.285	10.551	10.551	0.000	0.000	0.000	0.000
22	A	103	LEU	0	-0.027	-0.028	31.200	-0.388	-0.388	0.000	0.000	0.000	0.000
23	A	104	MET	0	-0.054	-0.005	32.234	-0.372	-0.372	0.000	0.000	0.000	0.000
24	A	105	LYS	1	0.967	0.982	33.526	-9.801	-9.801	0.000	0.000	0.000	0.000
25	A	106	SER	0	0.025	0.010	35.256	-0.170	-0.170	0.000	0.000	0.000	0.000
26	A	107	ALA	0	0.010	0.011	37.409	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	108	ALA	0	-0.047	-0.030	37.314	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	109	GLY	0	-0.009	-0.003	39.249	-0.188	-0.188	0.000	0.000	0.000	0.000
29	A	110	GLU	-1	-0.892	-0.961	41.290	7.357	7.357	0.000	0.000	0.000	0.000
30	A	111	PHE	0	-0.065	-0.029	42.490	-0.217	-0.217	0.000	0.000	0.000	0.000
31	A	112	ALA	0	-0.017	-0.017	43.180	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	113	ASP	-1	-0.908	-0.942	45.037	7.001	7.001	0.000	0.000	0.000	0.000
33	A	114	ASP	-1	-0.915	-0.951	47.344	6.199	6.199	0.000	0.000	0.000	0.000
34	A	115	PRO	0	0.041	0.027	47.460	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	116	CYS	0	-0.060	-0.030	48.485	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	117	SER	0	-0.014	0.007	48.425	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	118	SER	0	-0.013	-0.017	48.190	0.188	0.188	0.000	0.000	0.000	0.000
38	A	119	VAL	0	0.027	-0.008	46.012	0.147	0.147	0.000	0.000	0.000	0.000
39	A	120	LYS	1	0.931	0.959	44.648	-6.584	-6.584	0.000	0.000	0.000	0.000
40	A	121	ARG	1	1.009	1.031	43.257	-6.752	-6.752	0.000	0.000	0.000	0.000
41	A	122	GLY	0	0.016	0.004	42.271	0.198	0.198	0.000	0.000	0.000	0.000
42	A	123	ASN	0	-0.055	-0.044	40.430	0.067	0.067	0.000	0.000	0.000	0.000
43	A	124	MET	0	0.093	0.056	38.529	0.237	0.237	0.000	0.000	0.000	0.000
44	A	125	VAL	0	-0.030	-0.008	37.563	0.249	0.249	0.000	0.000	0.000	0.000
45	A	126	ARG	1	0.866	0.906	36.577	-7.626	-7.626	0.000	0.000	0.000	0.000
46	A	127	ALA	0	0.037	0.049	34.498	0.254	0.254	0.000	0.000	0.000	0.000
47	A	128	ALA	0	0.069	0.013	32.918	0.347	0.347	0.000	0.000	0.000	0.000
48	A	129	ARG	1	0.892	0.950	32.160	-8.171	-8.171	0.000	0.000	0.000	0.000
49	A	130	ALA	0	0.032	0.019	30.345	0.315	0.315	0.000	0.000	0.000	0.000
50	A	131	LEU	0	0.020	0.011	27.455	0.420	0.420	0.000	0.000	0.000	0.000
51	A	132	LEU	0	0.013	0.008	27.320	0.475	0.475	0.000	0.000	0.000	0.000
52	A	133	SER	0	-0.026	-0.014	26.634	0.323	0.323	0.000	0.000	0.000	0.000
53	A	134	ALA	0	0.015	0.013	23.944	0.501	0.501	0.000	0.000	0.000	0.000
54	A	135	VAL	0	0.022	0.009	22.523	0.705	0.705	0.000	0.000	0.000	0.000
55	A	136	THR	0	-0.032	-0.018	22.236	0.578	0.578	0.000	0.000	0.000	0.000
56	A	137	ARG	1	0.889	0.941	16.538	-16.369	-16.369	0.000	0.000	0.000	0.000
57	A	138	LEU	0	0.005	0.003	16.999	0.870	0.870	0.000	0.000	0.000	0.000
58	A	139	LEU	0	0.000	-0.010	17.360	0.923	0.923	0.000	0.000	0.000	0.000
59	A	140	ILE	0	0.005	0.013	17.731	0.531	0.531	0.000	0.000	0.000	0.000
60	A	141	LEU	0	-0.018	-0.008	12.617	0.624	0.624	0.000	0.000	0.000	0.000
61	A	142	ALA	0	-0.015	-0.020	13.260	1.687	1.687	0.000	0.000	0.000	0.000
62	A	143	ASP	-1	-0.816	-0.893	13.049	18.851	18.851	0.000	0.000	0.000	0.000
63	A	144	MET	0	-0.014	-0.005	11.681	0.525	0.525	0.000	0.000	0.000	0.000
64	A	145	ALA	0	-0.011	0.006	9.035	1.830	1.830	0.000	0.000	0.000	0.000
65	A	146	ASP	-1	-0.919	-0.961	8.638	26.894	26.894	0.000	0.000	0.000	0.000
66	A	147	VAL	0	0.014	0.001	10.066	1.477	1.477	0.000	0.000	0.000	0.000
67	A	148	TYR	0	-0.007	-0.015	3.679	-1.119	-0.912	0.003	-0.034	-0.176	0.000
68	A	149	LYS	1	0.943	0.974	5.496	-27.330	-27.330	0.000	0.000	0.000	0.000
69	A	150	LEU	0	-0.061	-0.060	6.581	1.182	1.182	0.000	0.000	0.000	0.000
70	A	151	LEU	0	0.012	-0.004	8.497	-0.417	-0.417	0.000	0.000	0.000	0.000
71	A	152	VAL	0	-0.020	0.002	2.795	-1.894	-0.949	0.362	-0.417	-0.890	0.002
72	A	153	GLN	0	-0.045	-0.009	5.934	2.064	2.064	0.000	0.000	0.000	0.000
73	A	154	LEU	0	-0.026	-0.023	8.078	-2.142	-2.142	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.999	0.991	7.915	-25.061	-25.061	0.000	0.000	0.000	0.000
75	A	156	VAL	0	0.012	0.031	6.237	-1.289	-1.289	0.000	0.000	0.000	0.000
76	A	157	VAL	0	-0.020	-0.024	8.936	-1.997	-1.997	0.000	0.000	0.000	0.000
77	A	158	GLU	-1	-0.904	-0.935	12.072	16.523	16.523	0.000	0.000	0.000	0.000
78	A	159	ASP	-1	-0.874	-0.944	10.758	19.053	19.053	0.000	0.000	0.000	0.000
79	A	160	GLY	0	-0.045	-0.016	13.155	-0.927	-0.927	0.000	0.000	0.000	0.000
80	A	161	ILE	0	0.027	0.002	14.697	-1.198	-1.198	0.000	0.000	0.000	0.000
81	A	162	LEU	0	-0.025	-0.014	17.011	-0.934	-0.934	0.000	0.000	0.000	0.000
82	A	163	LYS	1	0.933	0.963	11.787	-19.854	-19.854	0.000	0.000	0.000	0.000
83	A	164	LEU	0	-0.057	-0.016	18.314	-0.530	-0.530	0.000	0.000	0.000	0.000
84	A	165	ARG	1	0.831	0.893	20.469	-11.558	-11.558	0.000	0.000	0.000	0.000
85	A	166	ASN	0	-0.066	-0.034	20.557	-0.918	-0.918	0.000	0.000	0.000	0.000
86	A	167	ALA	0	0.009	0.031	22.752	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	168	GLY	0	0.039	0.014	23.862	-0.327	-0.327	0.000	0.000	0.000	0.000
88	A	169	ASN	0	-0.028	-0.016	26.286	-0.681	-0.681	0.000	0.000	0.000	0.000
89	A	170	GLU	-1	-0.862	-0.950	26.744	9.597	9.597	0.000	0.000	0.000	0.000
90	A	171	GLN	0	0.003	-0.009	26.948	0.465	0.465	0.000	0.000	0.000	0.000
91	A	172	ASP	-1	-0.797	-0.914	22.261	12.304	12.304	0.000	0.000	0.000	0.000
92	A	173	LEU	0	-0.012	0.025	22.029	0.666	0.666	0.000	0.000	0.000	0.000
93	A	174	GLY	0	0.024	0.007	22.663	0.396	0.396	0.000	0.000	0.000	0.000
94	A	175	ILE	0	-0.052	-0.022	19.254	0.438	0.438	0.000	0.000	0.000	0.000
95	A	176	GLN	0	-0.001	-0.014	16.967	1.318	1.318	0.000	0.000	0.000	0.000
96	A	177	TYR	0	0.015	0.011	18.008	0.794	0.794	0.000	0.000	0.000	0.000
97	A	178	LYS	1	0.900	0.956	19.473	-12.216	-12.216	0.000	0.000	0.000	0.000
98	A	179	ALA	0	0.019	0.011	14.600	0.577	0.577	0.000	0.000	0.000	0.000
99	A	180	LEU	0	0.000	-0.001	14.372	1.201	1.201	0.000	0.000	0.000	0.000
100	A	181	LYS	1	0.922	0.968	15.431	-14.037	-14.037	0.000	0.000	0.000	0.000
101	A	182	PRO	0	0.039	0.024	14.316	0.165	0.165	0.000	0.000	0.000	0.000
102	A	183	GLU	-1	-0.845	-0.933	9.846	27.982	27.982	0.000	0.000	0.000	0.000
103	A	184	VAL	0	-0.018	-0.011	12.647	0.710	0.710	0.000	0.000	0.000	0.000
104	A	185	ASP	-1	-0.864	-0.935	15.387	16.105	16.105	0.000	0.000	0.000	0.000
105	A	186	LYS	1	0.869	0.931	8.273	-31.247	-31.247	0.000	0.000	0.000	0.000
106	A	187	LEU	0	0.042	0.009	11.574	0.311	0.311	0.000	0.000	0.000	0.000
107	A	188	ASN	0	0.051	0.048	13.131	-0.894	-0.894	0.000	0.000	0.000	0.000
108	A	189	ILE	0	-0.008	0.001	14.564	-0.602	-0.602	0.000	0.000	0.000	0.000
109	A	190	MET	0	-0.092	-0.034	8.335	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	191	ALA	0	0.023	0.011	13.815	-0.579	-0.579	0.000	0.000	0.000	0.000
111	A	192	ALA	0	0.000	-0.008	16.018	-0.713	-0.713	0.000	0.000	0.000	0.000
112	A	193	LYS	1	0.951	0.978	13.062	-22.895	-22.895	0.000	0.000	0.000	0.000
113	A	194	ARG	1	0.916	0.953	14.742	-18.666	-18.666	0.000	0.000	0.000	0.000
114	A	195	GLN	0	-0.006	0.007	17.472	-0.389	-0.389	0.000	0.000	0.000	0.000
115	A	196	GLN	0	-0.090	-0.059	20.635	-0.308	-0.308	0.000	0.000	0.000	0.000
116	A	197	GLU	-1	-0.908	-0.957	17.136	16.917	16.917	0.000	0.000	0.000	0.000
117	A	198	LEU	0	-0.065	-0.018	18.978	-0.397	-0.397	0.000	0.000	0.000	0.000
118	A	199	LYS	1	0.980	0.974	22.191	-12.392	-12.392	0.000	0.000	0.000	0.000
119	A	200	ASP	-1	-0.882	-0.941	25.666	10.077	10.077	0.000	0.000	0.000	0.000
120	A	201	VAL	0	0.026	-0.027	26.485	0.424	0.424	0.000	0.000	0.000	0.000
121	A	202	GLY	0	0.092	0.073	27.804	0.136	0.136	0.000	0.000	0.000	0.000
122	A	203	ASN	0	-0.005	-0.010	22.953	0.189	0.189	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.862	0.948	23.614	-11.450	-11.450	0.000	0.000	0.000	0.000
124	A	205	ASP	-1	-0.877	-0.928	24.678	10.700	10.700	0.000	0.000	0.000	0.000
125	A	206	GLN	0	-0.021	-0.011	23.619	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	207	MET	0	-0.011	0.013	17.514	0.407	0.407	0.000	0.000	0.000	0.000
127	A	208	ALA	0	-0.009	0.008	21.741	0.364	0.364	0.000	0.000	0.000	0.000
128	A	209	ALA	0	0.015	-0.001	24.083	0.039	0.039	0.000	0.000	0.000	0.000
129	A	210	ALA	0	-0.040	-0.020	21.097	-0.052	-0.052	0.000	0.000	0.000	0.000
130	A	211	ARG	1	0.863	0.903	18.949	-14.647	-14.647	0.000	0.000	0.000	0.000
131	A	212	GLY	0	0.017	0.025	21.256	0.083	0.083	0.000	0.000	0.000	0.000
132	A	213	ILE	0	-0.037	-0.021	24.265	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	214	LEU	0	-0.011	0.002	16.859	-0.130	-0.130	0.000	0.000	0.000	0.000
134	A	215	GLN	0	-0.006	-0.007	21.409	0.433	0.433	0.000	0.000	0.000	0.000
135	A	216	LYS	1	0.932	0.959	22.587	-10.346	-10.346	0.000	0.000	0.000	0.000
136	A	217	ASN	0	0.026	-0.021	24.280	-0.512	-0.512	0.000	0.000	0.000	0.000
137	A	218	VAL	0	0.036	0.047	19.144	-0.189	-0.189	0.000	0.000	0.000	0.000
138	A	219	PRO	0	-0.037	-0.015	22.169	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	220	ILE	0	0.049	0.030	24.952	-0.228	-0.228	0.000	0.000	0.000	0.000
140	A	221	LEU	0	0.013	0.006	21.646	-0.314	-0.314	0.000	0.000	0.000	0.000
141	A	222	TYR	0	0.005	0.010	24.010	-0.102	-0.102	0.000	0.000	0.000	0.000
142	A	223	THR	0	-0.002	-0.003	25.418	-0.335	-0.335	0.000	0.000	0.000	0.000
143	A	224	ALA	0	0.002	0.002	28.229	-0.311	-0.311	0.000	0.000	0.000	0.000
144	A	225	SER	0	-0.062	-0.078	25.698	-0.173	-0.173	0.000	0.000	0.000	0.000
145	A	226	GLN	0	0.007	0.016	27.926	0.089	0.089	0.000	0.000	0.000	0.000
146	A	227	ALA	0	0.051	0.036	29.607	-0.208	-0.208	0.000	0.000	0.000	0.000
147	A	228	CYS	0	-0.103	-0.038	30.578	-0.229	-0.229	0.000	0.000	0.000	0.000
148	A	229	LEU	0	-0.026	-0.008	27.503	-0.170	-0.170	0.000	0.000	0.000	0.000
149	A	230	GLN	0	-0.027	0.002	32.056	-0.232	-0.232	0.000	0.000	0.000	0.000
150	A	231	HIS	0	-0.048	-0.019	35.351	-0.182	-0.182	0.000	0.000	0.000	0.000
151	A	232	PRO	0	0.032	0.005	34.843	0.001	0.001	0.000	0.000	0.000	0.000
152	A	233	ASP	-1	-0.907	-0.955	36.136	7.506	7.506	0.000	0.000	0.000	0.000
153	A	234	VAL	0	-0.019	0.004	37.731	-0.173	-0.173	0.000	0.000	0.000	0.000
154	A	235	ALA	0	-0.010	-0.013	36.474	0.228	0.228	0.000	0.000	0.000	0.000
155	A	236	ALA	0	0.024	0.004	35.884	0.198	0.198	0.000	0.000	0.000	0.000
156	A	237	TYR	0	0.041	0.014	33.953	0.156	0.156	0.000	0.000	0.000	0.000
157	A	238	LYS	1	0.954	0.972	31.553	-8.220	-8.220	0.000	0.000	0.000	0.000
158	A	239	ALA	0	0.020	0.017	31.102	0.275	0.275	0.000	0.000	0.000	0.000
159	A	240	ASN	0	0.007	0.006	31.761	0.170	0.170	0.000	0.000	0.000	0.000
160	A	241	ARG	1	0.921	0.959	26.701	-9.901	-9.901	0.000	0.000	0.000	0.000
161	A	242	ASP	-1	-0.818	-0.906	26.899	10.514	10.514	0.000	0.000	0.000	0.000
162	A	243	LEU	0	0.019	0.012	27.175	0.306	0.306	0.000	0.000	0.000	0.000
163	A	244	ILE	0	0.008	0.012	25.451	0.236	0.236	0.000	0.000	0.000	0.000
164	A	245	TYR	0	0.000	0.002	19.144	0.148	0.148	0.000	0.000	0.000	0.000
165	A	246	LYS	1	0.944	0.962	22.917	-10.077	-10.077	0.000	0.000	0.000	0.000
166	A	247	GLN	0	-0.016	-0.005	23.979	0.121	0.121	0.000	0.000	0.000	0.000
167	A	248	LEU	0	-0.013	0.005	20.222	0.262	0.262	0.000	0.000	0.000	0.000
168	A	249	GLN	0	-0.026	-0.023	16.956	0.618	0.618	0.000	0.000	0.000	0.000
169	A	250	GLN	0	-0.007	-0.009	19.739	0.327	0.327	0.000	0.000	0.000	0.000
170	A	251	ALA	0	-0.023	-0.006	21.308	0.162	0.162	0.000	0.000	0.000	0.000
171	A	252	VAL	0	0.030	0.019	15.128	0.380	0.380	0.000	0.000	0.000	0.000
172	A	253	THR	0	0.016	-0.004	16.848	0.588	0.588	0.000	0.000	0.000	0.000
173	A	254	GLY	0	0.000	0.007	18.299	0.045	0.045	0.000	0.000	0.000	0.000
174	A	255	ILE	0	-0.003	-0.012	15.314	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	256	SER	0	-0.027	-0.022	14.782	0.469	0.469	0.000	0.000	0.000	0.000
176	A	257	ASN	0	-0.025	-0.014	15.751	0.184	0.184	0.000	0.000	0.000	0.000
177	A	258	ALA	0	-0.019	0.002	18.935	-0.204	-0.204	0.000	0.000	0.000	0.000
178	A	259	ALA	0	0.027	0.001	14.844	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	260	GLN	0	-0.079	-0.032	15.146	0.390	0.390	0.000	0.000	0.000	0.000
180	A	261	ALA	0	-0.018	0.007	17.531	-0.469	-0.469	0.000	0.000	0.000	0.000
181	A	262	THR	0	-0.017	0.010	20.022	-0.669	-0.669	0.000	0.000	0.000	0.000

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