FMO DATABASE

FMODB ID: 2J1ZR

Calculation Name: 4ALN-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ALN

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0H3

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	195
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2118346.606425
FMO2-HF: Nuclear repulsion	2044354.051345
FMO2-HF: Total energy	-73992.55508
FMO2-MP2: Total energy	-74211.427687

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(D:3:ASN)

Summations of interaction energy for fragment #1(D:3:ASN)

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.
-16.8	-39.015	49.318	-16.356	-10.746	-0.069

Interaction energy analysis for fragmet #1(D:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.015

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	D	5	GLU	-1	-0.812	-0.898	1.733	-11.192	-35.169	48.181	-15.520	-8.683	-0.068
4	D	6	ASN	0	-0.095	-0.060	4.880	0.513	0.560	-0.001	-0.004	-0.042	0.000
5	D	7	LYS	1	0.897	0.983	6.375	2.680	2.680	0.000	0.000	0.000	0.000
6	D	8	THR	0	0.014	-0.008	8.816	-0.097	-0.097	0.000	0.000	0.000	0.000
7	D	9	TYR	0	-0.032	-0.015	6.939	-0.095	-0.095	0.000	0.000	0.000	0.000
8	D	10	VAL	0	0.054	0.030	12.456	0.055	0.055	0.000	0.000	0.000	0.000
9	D	11	ILE	0	-0.058	-0.039	12.025	0.012	0.012	0.000	0.000	0.000	0.000
10	D	12	MET	0	0.005	0.002	16.361	0.077	0.077	0.000	0.000	0.000	0.000
11	D	13	GLY	0	0.049	0.025	19.682	0.001	0.001	0.000	0.000	0.000	0.000
12	D	14	ILE	0	-0.076	-0.034	17.381	0.024	0.024	0.000	0.000	0.000	0.000
13	D	15	ALA	0	-0.041	-0.019	21.427	0.038	0.038	0.000	0.000	0.000	0.000
14	D	16	ASN	0	0.046	0.015	23.885	0.008	0.008	0.000	0.000	0.000	0.000
15	D	17	LYS	1	1.025	1.005	21.531	0.327	0.327	0.000	0.000	0.000	0.000
16	D	18	ARG	1	0.873	0.934	21.000	0.321	0.321	0.000	0.000	0.000	0.000
17	D	19	SER	0	0.052	0.032	21.008	0.014	0.014	0.000	0.000	0.000	0.000
18	D	20	ILE	0	0.100	0.049	16.857	-0.042	-0.042	0.000	0.000	0.000	0.000
19	D	21	ALA	0	0.078	0.043	16.446	-0.080	-0.080	0.000	0.000	0.000	0.000
20	D	22	PHE	0	-0.016	-0.011	15.675	-0.097	-0.097	0.000	0.000	0.000	0.000
21	D	23	GLY	0	-0.033	-0.017	15.033	-0.073	-0.073	0.000	0.000	0.000	0.000
22	D	24	VAL	0	0.018	-0.008	11.267	-0.135	-0.135	0.000	0.000	0.000	0.000
23	D	25	ALA	0	0.020	0.010	10.900	-0.283	-0.283	0.000	0.000	0.000	0.000
24	D	26	LYS	1	0.953	0.982	11.234	0.506	0.506	0.000	0.000	0.000	0.000
25	D	27	VAL	0	-0.038	-0.005	6.831	-0.048	-0.048	0.000	0.000	0.000	0.000
26	D	28	LEU	0	0.045	0.012	6.790	-0.560	-0.560	0.000	0.000	0.000	0.000
27	D	29	ASP	-1	-0.857	-0.918	7.275	-1.997	-1.997	0.000	0.000	0.000	0.000
28	D	30	GLN	0	-0.027	-0.015	8.214	-0.280	-0.280	0.000	0.000	0.000	0.000
29	D	31	LEU	0	-0.065	-0.028	2.508	-1.191	-0.038	1.134	-0.581	-1.706	0.000
30	D	32	GLY	0	0.001	-0.004	3.643	-2.911	-2.552	0.006	-0.230	-0.135	-0.001
31	D	33	ALA	0	0.000	0.014	5.946	-0.059	-0.059	0.000	0.000	0.000	0.000
32	D	34	LYS	1	0.930	0.976	7.737	1.835	1.835	0.000	0.000	0.000	0.000
33	D	35	LEU	0	-0.043	-0.024	10.549	0.053	0.053	0.000	0.000	0.000	0.000
34	D	36	VAL	0	0.059	0.037	13.381	0.146	0.146	0.000	0.000	0.000	0.000
35	D	37	PHE	0	-0.023	-0.010	14.970	-0.014	-0.014	0.000	0.000	0.000	0.000
36	D	38	THR	0	0.078	0.032	19.112	0.051	0.051	0.000	0.000	0.000	0.000
37	D	39	TYR	0	-0.067	-0.018	22.246	-0.008	-0.008	0.000	0.000	0.000	0.000
38	D	40	ARG	1	1.019	1.014	25.086	0.348	0.348	0.000	0.000	0.000	0.000
39	D	41	LYS	1	0.929	0.948	28.471	0.290	0.290	0.000	0.000	0.000	0.000
40	D	42	GLU	-1	-0.700	-0.853	29.832	-0.362	-0.362	0.000	0.000	0.000	0.000
41	D	43	ARG	1	0.850	0.911	30.948	0.246	0.246	0.000	0.000	0.000	0.000
42	D	44	SER	0	-0.079	-0.048	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
43	D	45	ARG	1	1.017	1.031	26.507	0.428	0.428	0.000	0.000	0.000	0.000
44	D	46	LYS	1	0.971	0.971	26.343	0.286	0.286	0.000	0.000	0.000	0.000
45	D	47	GLU	-1	-0.937	-0.971	24.945	-0.415	-0.415	0.000	0.000	0.000	0.000
46	D	48	LEU	0	0.043	0.003	20.564	-0.016	-0.016	0.000	0.000	0.000	0.000
47	D	49	GLU	-1	-0.910	-0.941	22.037	-0.473	-0.473	0.000	0.000	0.000	0.000
48	D	50	LYS	1	0.905	0.949	23.292	0.340	0.340	0.000	0.000	0.000	0.000
49	D	51	LEU	0	-0.058	-0.032	20.284	-0.007	-0.007	0.000	0.000	0.000	0.000
50	D	52	LEU	0	-0.003	-0.007	18.086	-0.037	-0.037	0.000	0.000	0.000	0.000
51	D	53	GLU	-1	-0.954	-0.958	18.587	-0.477	-0.477	0.000	0.000	0.000	0.000
52	D	54	GLN	0	-0.134	-0.069	18.532	-0.006	-0.006	0.000	0.000	0.000	0.000
53	D	55	LEU	0	-0.081	-0.022	14.151	-0.024	-0.024	0.000	0.000	0.000	0.000
54	D	56	ASN	0	-0.015	0.008	11.591	0.294	0.294	0.000	0.000	0.000	0.000
55	D	57	GLN	0	-0.029	-0.028	11.383	-0.104	-0.104	0.000	0.000	0.000	0.000
56	D	58	PRO	0	-0.024	-0.008	13.023	0.127	0.127	0.000	0.000	0.000	0.000
57	D	59	GLU	-1	-0.924	-0.962	15.890	-0.632	-0.632	0.000	0.000	0.000	0.000
58	D	60	ALA	0	-0.040	-0.024	17.686	-0.082	-0.082	0.000	0.000	0.000	0.000
59	D	61	HIS	0	0.058	0.039	17.052	0.099	0.099	0.000	0.000	0.000	0.000
60	D	62	LEU	0	-0.066	-0.035	19.934	-0.033	-0.033	0.000	0.000	0.000	0.000
61	D	63	TYR	0	-0.002	-0.038	20.971	0.020	0.020	0.000	0.000	0.000	0.000
62	D	64	GLN	0	-0.050	-0.023	24.581	-0.013	-0.013	0.000	0.000	0.000	0.000
63	D	65	ILE	0	0.052	0.021	23.773	0.008	0.008	0.000	0.000	0.000	0.000
64	D	66	ASP	-1	-0.943	-0.970	27.239	-0.324	-0.324	0.000	0.000	0.000	0.000
65	D	67	VAL	0	-0.002	-0.018	25.392	0.013	0.013	0.000	0.000	0.000	0.000
66	D	68	GLN	0	-0.098	-0.031	28.592	0.029	0.029	0.000	0.000	0.000	0.000
67	D	69	SER	0	-0.052	-0.063	31.631	0.022	0.022	0.000	0.000	0.000	0.000
68	D	70	ASP	-1	-0.860	-0.896	31.802	-0.265	-0.265	0.000	0.000	0.000	0.000
69	D	71	GLU	-1	-0.961	-0.982	31.398	-0.267	-0.267	0.000	0.000	0.000	0.000
70	D	72	GLU	-1	-0.860	-0.938	30.065	-0.345	-0.345	0.000	0.000	0.000	0.000
71	D	73	VAL	0	-0.031	-0.011	25.924	-0.030	-0.030	0.000	0.000	0.000	0.000
72	D	74	ILE	0	0.003	0.009	26.992	-0.026	-0.026	0.000	0.000	0.000	0.000
73	D	75	ASN	0	0.013	0.002	28.098	-0.013	-0.013	0.000	0.000	0.000	0.000
74	D	76	GLY	0	-0.010	-0.018	26.221	-0.018	-0.018	0.000	0.000	0.000	0.000
75	D	77	PHE	0	-0.006	-0.019	20.001	-0.045	-0.045	0.000	0.000	0.000	0.000
76	D	78	GLU	-1	-0.847	-0.917	23.733	-0.360	-0.360	0.000	0.000	0.000	0.000
77	D	79	GLN	0	-0.085	-0.026	25.557	0.016	0.016	0.000	0.000	0.000	0.000
78	D	80	ILE	0	0.013	0.030	19.610	-0.023	-0.023	0.000	0.000	0.000	0.000
79	D	81	GLY	0	0.049	0.018	21.523	-0.041	-0.041	0.000	0.000	0.000	0.000
80	D	82	LYS	1	0.827	0.914	22.597	0.330	0.330	0.000	0.000	0.000	0.000
81	D	83	ASP	-1	-0.872	-0.924	22.687	-0.498	-0.498	0.000	0.000	0.000	0.000
82	D	84	VAL	0	-0.112	-0.052	16.907	-0.048	-0.048	0.000	0.000	0.000	0.000
83	D	85	GLY	0	-0.050	-0.022	18.298	-0.054	-0.054	0.000	0.000	0.000	0.000
84	D	86	ASN	0	-0.044	-0.048	17.626	-0.002	-0.002	0.000	0.000	0.000	0.000
85	D	87	ILE	0	-0.008	0.001	14.814	-0.104	-0.104	0.000	0.000	0.000	0.000
86	D	88	ASP	-1	-0.767	-0.874	10.895	-1.584	-1.584	0.000	0.000	0.000	0.000
87	D	89	GLY	0	0.024	-0.096	12.826	0.090	0.090	0.000	0.000	0.000	0.000
88	D	90	VAL	0	-0.005	-0.016	13.892	-0.075	-0.075	0.000	0.000	0.000	0.000
89	D	91	TYR	0	0.014	-0.007	13.557	0.043	0.043	0.000	0.000	0.000	0.000
90	D	92	HIS	0	0.032	-0.007	15.537	0.000	0.000	0.000	0.000	0.000	0.000
91	D	93	SER	0	-0.042	-0.013	18.549	0.050	0.050	0.000	0.000	0.000	0.000
92	D	94	ILE	0	-0.003	-0.012	20.240	0.028	0.028	0.000	0.000	0.000	0.000
93	D	109	THR	0	0.011	0.005	41.363	-0.002	-0.002	0.000	0.000	0.000	0.000
94	D	110	SER	0	0.009	0.006	43.060	0.002	0.002	0.000	0.000	0.000	0.000
95	D	111	ARG	1	1.024	1.008	42.252	0.112	0.112	0.000	0.000	0.000	0.000
96	D	112	GLU	-1	-0.882	-0.955	41.332	-0.140	-0.140	0.000	0.000	0.000	0.000
97	D	113	GLY	0	-0.001	-0.002	39.065	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	114	PHE	0	-0.007	-0.008	37.440	-0.012	-0.012	0.000	0.000	0.000	0.000
99	D	115	LEU	0	0.019	-0.007	36.364	-0.009	-0.009	0.000	0.000	0.000	0.000
100	D	116	LEU	0	0.064	0.057	35.085	-0.009	-0.009	0.000	0.000	0.000	0.000
101	D	117	ALA	0	-0.029	-0.016	33.161	-0.015	-0.015	0.000	0.000	0.000	0.000
102	D	118	GLN	0	-0.040	-0.034	31.747	-0.022	-0.022	0.000	0.000	0.000	0.000
103	D	119	ASP	-1	-0.874	-0.932	31.332	-0.261	-0.261	0.000	0.000	0.000	0.000
104	D	120	ILE	0	0.020	0.010	28.580	-0.019	-0.019	0.000	0.000	0.000	0.000
105	D	121	SER	0	-0.105	-0.035	27.374	-0.029	-0.029	0.000	0.000	0.000	0.000
106	D	122	SER	0	-0.025	-0.022	26.476	-0.024	-0.024	0.000	0.000	0.000	0.000
107	D	123	TYR	0	0.042	0.020	27.310	-0.011	-0.011	0.000	0.000	0.000	0.000
108	D	124	SER	0	0.015	-0.032	26.299	-0.017	-0.017	0.000	0.000	0.000	0.000
109	D	125	LEU	0	-0.011	0.011	21.107	-0.024	-0.024	0.000	0.000	0.000	0.000
110	D	126	THR	0	0.053	0.034	24.480	-0.015	-0.015	0.000	0.000	0.000	0.000
111	D	127	ILE	0	-0.010	0.009	26.383	-0.006	-0.006	0.000	0.000	0.000	0.000
112	D	128	VAL	0	0.037	0.014	21.441	-0.013	-0.013	0.000	0.000	0.000	0.000
113	D	129	ALA	0	-0.027	-0.005	21.997	-0.028	-0.028	0.000	0.000	0.000	0.000
114	D	130	HIS	0	-0.060	-0.030	23.050	0.006	0.006	0.000	0.000	0.000	0.000
115	D	131	GLU	-1	-0.871	-0.955	25.176	-0.337	-0.337	0.000	0.000	0.000	0.000
116	D	132	ALA	0	0.011	-0.006	19.535	-0.013	-0.013	0.000	0.000	0.000	0.000
117	D	133	LYS	1	0.937	0.981	20.760	0.245	0.245	0.000	0.000	0.000	0.000
118	D	134	LYS	1	0.842	0.924	22.202	0.333	0.333	0.000	0.000	0.000	0.000
119	D	135	LEU	0	-0.080	-0.026	19.448	0.010	0.010	0.000	0.000	0.000	0.000
120	D	136	MET	0	-0.053	0.086	15.478	-0.067	-0.067	0.000	0.000	0.000	0.000
121	D	137	PRO	0	0.005	0.005	18.940	0.057	0.057	0.000	0.000	0.000	0.000
122	D	138	GLU	-1	-0.979	-0.992	17.087	-0.347	-0.347	0.000	0.000	0.000	0.000
123	D	139	GLY	0	0.022	0.012	16.845	0.039	0.039	0.000	0.000	0.000	0.000
124	D	140	GLY	0	0.001	-0.012	13.820	-0.105	-0.105	0.000	0.000	0.000	0.000
125	D	141	SER	0	-0.119	-0.055	11.956	0.148	0.148	0.000	0.000	0.000	0.000
126	D	142	ILE	0	0.041	0.013	13.968	-0.117	-0.117	0.000	0.000	0.000	0.000
127	D	143	VAL	0	0.002	-0.009	12.454	0.050	0.050	0.000	0.000	0.000	0.000
128	D	144	ALA	0	-0.002	0.017	15.764	-0.023	-0.023	0.000	0.000	0.000	0.000
129	D	145	THR	0	-0.014	0.014	16.569	-0.012	-0.012	0.000	0.000	0.000	0.000
130	D	146	THR	0	-0.036	-0.009	18.831	0.032	0.032	0.000	0.000	0.000	0.000
131	D	156	ASN	0	-0.021	-0.032	38.231	-0.005	-0.005	0.000	0.000	0.000	0.000
132	D	157	TYR	0	0.058	0.031	39.640	0.003	0.003	0.000	0.000	0.000	0.000
133	D	158	ASN	0	0.023	0.011	34.321	-0.009	-0.009	0.000	0.000	0.000	0.000
134	D	159	VAL	0	0.076	0.045	35.430	-0.003	-0.003	0.000	0.000	0.000	0.000
135	D	160	MET	0	0.023	0.001	31.308	-0.007	-0.007	0.000	0.000	0.000	0.000
136	D	161	GLY	0	0.014	0.016	31.207	-0.012	-0.012	0.000	0.000	0.000	0.000
137	D	162	VAL	0	-0.015	-0.010	31.472	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	163	ALA	0	0.003	-0.003	30.954	-0.001	-0.001	0.000	0.000	0.000	0.000
139	D	164	LYS	1	0.921	0.964	26.430	0.283	0.283	0.000	0.000	0.000	0.000
140	D	165	ALA	0	0.051	0.034	27.589	-0.007	-0.007	0.000	0.000	0.000	0.000
141	D	166	SER	0	-0.024	0.000	29.139	-0.004	-0.004	0.000	0.000	0.000	0.000
142	D	167	LEU	0	0.022	0.013	23.071	0.000	0.000	0.000	0.000	0.000	0.000
143	D	168	GLU	-1	-0.917	-0.960	24.284	-0.224	-0.224	0.000	0.000	0.000	0.000
144	D	169	ALA	0	-0.060	-0.029	25.158	0.003	0.003	0.000	0.000	0.000	0.000
145	D	170	ASN	0	0.017	-0.011	25.863	0.011	0.011	0.000	0.000	0.000	0.000
146	D	171	VAL	0	-0.027	-0.007	20.332	-0.002	-0.002	0.000	0.000	0.000	0.000
147	D	172	LYS	1	0.952	0.986	23.177	0.164	0.164	0.000	0.000	0.000	0.000
148	D	173	TYR	0	-0.006	-0.024	24.726	0.014	0.014	0.000	0.000	0.000	0.000
149	D	174	LEU	0	0.022	0.032	23.515	0.005	0.005	0.000	0.000	0.000	0.000
150	D	175	ALA	0	-0.021	-0.014	21.022	-0.003	-0.003	0.000	0.000	0.000	0.000
151	D	176	LEU	0	-0.105	-0.049	22.213	0.019	0.019	0.000	0.000	0.000	0.000
152	D	177	ASP	-1	-0.955	-0.996	25.208	-0.193	-0.193	0.000	0.000	0.000	0.000
153	D	178	LEU	0	-0.004	-0.002	21.651	-0.001	-0.001	0.000	0.000	0.000	0.000
154	D	179	GLY	0	0.017	0.024	21.404	-0.009	-0.009	0.000	0.000	0.000	0.000
155	D	180	PRO	0	-0.061	-0.041	21.860	0.010	0.010	0.000	0.000	0.000	0.000
156	D	181	ASP	-1	-0.923	-0.944	23.014	-0.223	-0.223	0.000	0.000	0.000	0.000
157	D	182	ASN	0	-0.048	-0.031	16.294	-0.005	-0.005	0.000	0.000	0.000	0.000
158	D	183	ILE	0	-0.006	0.018	17.698	-0.071	-0.071	0.000	0.000	0.000	0.000
159	D	184	ARG	1	0.826	0.941	10.593	0.526	0.526	0.000	0.000	0.000	0.000
160	D	185	VAL	0	0.013	0.022	16.676	-0.091	-0.091	0.000	0.000	0.000	0.000
161	D	186	ASN	0	0.036	0.014	14.921	0.131	0.131	0.000	0.000	0.000	0.000
162	D	187	ALA	0	-0.021	-0.012	17.287	-0.062	-0.062	0.000	0.000	0.000	0.000
163	D	188	ILE	0	-0.016	0.006	12.931	-0.007	-0.007	0.000	0.000	0.000	0.000
164	D	189	SER	0	0.005	-0.022	17.396	-0.001	-0.001	0.000	0.000	0.000	0.000
165	D	190	ALA	0	0.003	0.005	19.675	0.018	0.018	0.000	0.000	0.000	0.000
166	D	222	ASP	-1	-0.803	-0.920	16.995	-0.459	-0.459	0.000	0.000	0.000	0.000
167	D	223	GLN	0	-0.075	-0.050	16.609	-0.046	-0.046	0.000	0.000	0.000	0.000
168	D	224	VAL	0	-0.003	0.005	11.918	-0.121	-0.121	0.000	0.000	0.000	0.000
169	D	225	GLU	-1	-0.946	-0.969	11.947	-0.523	-0.523	0.000	0.000	0.000	0.000
170	D	226	VAL	0	0.023	0.015	12.343	-0.084	-0.084	0.000	0.000	0.000	0.000
171	D	227	GLY	0	0.059	0.023	11.109	-0.117	-0.117	0.000	0.000	0.000	0.000
172	D	228	LYS	1	0.963	0.986	7.785	0.242	0.242	0.000	0.000	0.000	0.000
173	D	229	THR	0	0.012	0.018	7.663	-0.316	-0.316	0.000	0.000	0.000	0.000
174	D	230	ALA	0	-0.013	-0.019	9.682	0.011	0.011	0.000	0.000	0.000	0.000
175	D	231	ALA	0	-0.002	-0.003	4.872	-0.072	-0.072	0.000	0.000	0.000	0.000
176	D	232	TYR	0	-0.002	0.008	6.012	-0.077	-0.077	0.000	0.000	0.000	0.000
177	D	233	LEU	0	-0.023	0.020	6.957	0.347	0.347	0.000	0.000	0.000	0.000
178	D	234	LEU	0	-0.016	0.005	8.257	0.206	0.206	0.000	0.000	0.000	0.000
179	D	235	SER	0	-0.044	-0.024	4.716	0.086	0.104	-0.001	-0.007	-0.010	0.000
180	D	236	ASP	-1	-0.896	-0.967	6.698	1.257	1.257	0.000	0.000	0.000	0.000
181	D	237	LEU	0	0.017	-0.006	4.009	-0.046	0.139	-0.001	-0.014	-0.170	0.000
182	D	238	SER	0	-0.062	-0.044	6.796	0.100	0.100	0.000	0.000	0.000	0.000
183	D	239	SER	0	0.012	0.003	10.013	-0.135	-0.135	0.000	0.000	0.000	0.000
184	D	240	GLY	0	-0.010	0.001	12.014	-0.025	-0.025	0.000	0.000	0.000	0.000
185	D	241	VAL	0	-0.088	-0.033	13.401	-0.009	-0.009	0.000	0.000	0.000	0.000
186	D	242	THR	0	0.051	0.006	15.243	-0.112	-0.112	0.000	0.000	0.000	0.000
187	D	243	GLY	0	0.018	0.001	17.922	0.042	0.042	0.000	0.000	0.000	0.000
188	D	244	GLU	-1	-0.977	-0.972	16.982	-0.087	-0.087	0.000	0.000	0.000	0.000
189	D	245	ASN	0	-0.015	-0.026	18.456	-0.095	-0.095	0.000	0.000	0.000	0.000
190	D	246	ILE	0	0.018	0.010	13.479	0.039	0.039	0.000	0.000	0.000	0.000
191	D	247	HIS	0	-0.006	-0.003	17.541	-0.057	-0.057	0.000	0.000	0.000	0.000
192	D	248	VAL	0	-0.037	-0.009	14.601	0.010	0.010	0.000	0.000	0.000	0.000
193	D	249	ASP	-1	-0.862	-0.951	17.647	-0.224	-0.224	0.000	0.000	0.000	0.000
194	D	250	SER	0	-0.080	-0.038	19.796	0.031	0.031	0.000	0.000	0.000	0.000
195	D	251	GLY	0	-0.039	0.004	21.144	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:3:ASN)