FMO DATABASE

FMODB ID: KGM93

Calculation Name: 3A3T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A3T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K189

Base Structure: X-ray

Registration Date: 2023-09-23

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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2144148.553217
FMO2-HF: Nuclear repulsion	2067751.938689
FMO2-HF: Total energy	-76396.614527
FMO2-MP2: Total energy	-76617.784248

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:-4:ASP)

Summations of interaction energy for fragment #1(A:-4: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.
82.837	84.632	0.026	-0.782	-1.039	0.003

Interaction energy analysis for fragmet #1(A:-4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.971 / q_NPA : -1.005

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	-2	ASP	-1	-0.940	-0.959	3.591	33.407	34.818	0.013	-0.671	-0.753	0.002
4	A	-1	LYS	1	0.915	0.950	6.237	-27.133	-27.133	0.000	0.000	0.000	0.000
5	A	24	ALA	0	-0.008	-0.016	8.436	-0.529	-0.529	0.000	0.000	0.000	0.000
6	A	25	GLY	0	-0.024	-0.017	11.740	0.044	0.044	0.000	0.000	0.000	0.000
7	A	26	LEU	0	-0.043	-0.027	7.214	-0.230	-0.230	0.000	0.000	0.000	0.000
8	A	27	VAL	0	0.037	0.017	8.042	2.419	2.419	0.000	0.000	0.000	0.000
9	A	28	GLU	-1	-0.880	-0.938	8.446	29.477	29.477	0.000	0.000	0.000	0.000
10	A	29	GLY	0	-0.028	-0.014	10.156	-0.852	-0.852	0.000	0.000	0.000	0.000
11	A	30	GLN	0	-0.112	-0.052	13.078	-2.028	-2.028	0.000	0.000	0.000	0.000
12	A	31	ASN	0	0.016	-0.002	12.265	0.145	0.145	0.000	0.000	0.000	0.000
13	A	32	TYR	0	0.012	-0.005	6.386	0.370	0.370	0.000	0.000	0.000	0.000
14	A	33	THR	0	0.033	0.022	12.392	0.793	0.793	0.000	0.000	0.000	0.000
15	A	34	VAL	0	0.006	0.009	8.840	0.012	0.012	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.046	-0.017	11.941	-1.550	-1.550	0.000	0.000	0.000	0.000
17	A	36	ALA	0	0.006	0.004	13.393	1.392	1.392	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.024	-0.025	14.942	1.094	1.094	0.000	0.000	0.000	0.000
19	A	38	PRO	0	0.014	0.009	13.219	-0.519	-0.519	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.010	-0.001	15.723	-1.171	-1.171	0.000	0.000	0.000	0.000
21	A	40	PRO	0	-0.048	-0.027	18.002	0.490	0.490	0.000	0.000	0.000	0.000
22	A	41	GLN	0	0.016	0.007	16.795	0.162	0.162	0.000	0.000	0.000	0.000
23	A	42	GLN	0	-0.030	-0.026	20.378	-0.355	-0.355	0.000	0.000	0.000	0.000
24	A	43	GLN	0	0.011	0.019	22.394	-0.548	-0.548	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.006	0.000	20.239	0.628	0.628	0.000	0.000	0.000	0.000
26	A	45	GLY	0	-0.029	-0.012	18.876	0.721	0.721	0.000	0.000	0.000	0.000
27	A	46	LYS	1	0.852	0.926	18.884	-12.602	-12.602	0.000	0.000	0.000	0.000
28	A	47	VAL	0	-0.005	0.005	14.980	0.766	0.766	0.000	0.000	0.000	0.000
29	A	48	GLU	-1	-0.744	-0.854	17.304	14.032	14.032	0.000	0.000	0.000	0.000
30	A	49	VAL	0	0.013	0.006	17.799	1.044	1.044	0.000	0.000	0.000	0.000
31	A	50	LEU	0	-0.013	-0.019	19.582	-0.909	-0.909	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.907	-0.952	21.248	12.072	12.072	0.000	0.000	0.000	0.000
33	A	52	PHE	0	0.014	0.004	21.742	-0.524	-0.524	0.000	0.000	0.000	0.000
34	A	53	PHE	0	0.025	-0.017	25.641	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.084	0.017	28.715	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	55	TYR	0	-0.008	-0.031	32.319	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	56	PHE	0	0.008	-0.008	32.520	-0.271	-0.271	0.000	0.000	0.000	0.000
38	A	57	CYS	0	-0.022	0.017	28.891	0.229	0.229	0.000	0.000	0.000	0.000
39	A	58	PRO	0	-0.003	-0.004	32.990	0.085	0.085	0.000	0.000	0.000	0.000
40	A	59	HIS	0	0.031	0.009	28.462	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	61	ALA	0	0.014	0.013	29.928	0.055	0.055	0.000	0.000	0.000	0.000
42	A	62	HIS	0	-0.024	-0.019	31.088	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.007	0.008	24.123	0.069	0.069	0.000	0.000	0.000	0.000
44	A	64	GLU	-1	-0.870	-0.939	27.815	10.446	10.446	0.000	0.000	0.000	0.000
45	A	65	PRO	0	-0.030	-0.005	29.578	0.092	0.092	0.000	0.000	0.000	0.000
46	A	66	VAL	0	-0.017	-0.010	25.591	0.041	0.041	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.021	0.002	22.657	0.312	0.312	0.000	0.000	0.000	0.000
48	A	68	SER	0	0.009	-0.039	25.839	0.336	0.336	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.891	0.925	28.193	-9.428	-9.428	0.000	0.000	0.000	0.000
50	A	70	HIS	1	0.814	0.910	19.668	-13.961	-13.961	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.071	0.017	23.977	0.317	0.317	0.000	0.000	0.000	0.000
52	A	72	LYS	1	0.911	0.963	25.038	-9.838	-9.838	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.124	-0.043	23.913	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	74	PHE	0	0.022	0.024	20.415	0.496	0.496	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.952	0.971	16.337	-17.009	-17.009	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.847	-0.933	21.758	12.190	12.190	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.930	-0.970	17.479	16.841	16.841	0.000	0.000	0.000	0.000
58	A	78	MET	0	-0.015	0.014	17.288	1.084	1.084	0.000	0.000	0.000	0.000
59	A	79	TYR	0	-0.019	-0.022	20.658	-0.729	-0.729	0.000	0.000	0.000	0.000
60	A	80	LEU	0	0.053	0.025	22.062	0.619	0.619	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.727	0.871	22.280	-14.097	-14.097	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.053	0.027	24.652	0.203	0.203	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.863	-0.930	25.882	11.286	11.286	0.000	0.000	0.000	0.000
64	A	84	HIS	0	-0.036	-0.028	28.261	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	85	VAL	0	0.022	0.014	27.661	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.027	-0.019	30.278	-0.472	-0.472	0.000	0.000	0.000	0.000
67	A	87	TRP	0	0.017	-0.030	28.233	-0.204	-0.204	0.000	0.000	0.000	0.000
68	A	88	GLN	0	-0.044	-0.037	33.497	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	89	LYS	1	0.968	0.984	37.152	-7.511	-7.511	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.885	-0.949	39.850	7.698	7.698	0.000	0.000	0.000	0.000
71	A	91	MET	0	-0.039	0.020	34.555	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.069	0.039	36.134	0.073	0.073	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.031	-0.010	38.162	0.054	0.054	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.017	-0.011	36.971	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.062	0.037	34.202	0.081	0.081	0.000	0.000	0.000	0.000
76	A	96	ARG	1	0.836	0.932	35.531	-7.552	-7.552	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.051	-0.028	38.303	-0.093	-0.093	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.030	0.015	33.564	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	99	ALA	0	0.028	0.027	34.765	0.068	0.068	0.000	0.000	0.000	0.000
80	A	100	ALA	0	-0.016	-0.015	35.714	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	101	VAL	0	-0.025	-0.008	35.856	-0.176	-0.176	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.866	-0.923	32.396	10.011	10.011	0.000	0.000	0.000	0.000
83	A	103	MET	0	-0.128	-0.054	35.066	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	104	ALA	0	-0.046	-0.024	37.771	-0.122	-0.122	0.000	0.000	0.000	0.000
85	A	105	ALA	0	-0.064	-0.044	38.657	-0.205	-0.205	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.037	0.024	34.294	0.113	0.113	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.907	-0.950	34.796	8.805	8.805	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.082	-0.044	36.841	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.901	0.946	30.145	-10.537	-10.537	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.816	-0.867	32.574	9.646	9.646	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.025	-0.021	35.101	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	112	ALA	0	-0.004	0.001	38.194	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	113	ASN	0	0.108	0.053	32.697	-0.379	-0.379	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.027	0.005	36.591	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	115	HIS	0	-0.006	-0.012	37.723	-0.248	-0.248	0.000	0.000	0.000	0.000
96	A	116	ILE	0	-0.023	-0.007	38.239	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.032	0.008	31.785	-0.124	-0.124	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.899	-0.920	37.736	7.341	7.341	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.008	0.001	40.675	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	120	MET	0	-0.051	-0.015	39.187	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.018	-0.002	36.297	-0.096	-0.096	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.038	-0.037	39.587	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	123	GLN	0	-0.018	0.007	42.557	-0.116	-0.116	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.809	0.908	41.470	-7.682	-7.682	0.000	0.000	0.000	0.000
105	A	125	ILE	0	0.012	0.012	44.677	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.917	0.966	43.785	-6.708	-6.708	0.000	0.000	0.000	0.000
107	A	127	LEU	0	0.055	0.008	41.339	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	128	GLN	0	0.070	0.038	40.891	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	129	ASN	0	-0.055	-0.035	42.508	-0.049	-0.049	0.000	0.000	0.000	0.000
110	A	130	PRO	0	0.078	0.030	45.514	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	131	GLU	-1	-0.943	-0.955	47.121	5.978	5.978	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.032	-0.019	47.465	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	133	LEU	0	0.016	0.007	42.799	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.932	0.958	46.530	-6.576	-6.576	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.913	0.962	48.857	-6.050	-6.050	0.000	0.000	0.000	0.000
116	A	136	TRP	0	0.053	0.022	42.696	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	137	LEU	0	0.033	0.008	43.395	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.062	-0.018	47.391	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.966	-0.993	50.441	5.998	5.998	0.000	0.000	0.000	0.000
120	A	140	GLN	0	-0.069	-0.023	45.521	0.047	0.047	0.000	0.000	0.000	0.000
121	A	141	THR	0	-0.047	-0.018	48.429	0.020	0.020	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.019	0.012	44.489	0.022	0.022	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.019	0.007	42.422	0.140	0.140	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.825	-0.924	44.275	6.692	6.692	0.000	0.000	0.000	0.000
125	A	145	GLY	0	0.031	0.011	45.422	0.100	0.100	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.936	0.958	46.584	-6.112	-6.112	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.955	1.002	43.263	-7.382	-7.382	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.030	0.010	41.386	0.082	0.082	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.018	-0.007	43.665	0.090	0.090	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.029	0.012	46.269	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.008	0.012	41.147	0.010	0.010	0.000	0.000	0.000	0.000
132	A	152	TYR	0	-0.012	-0.017	41.735	0.098	0.098	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.943	-0.981	43.263	6.559	6.559	0.000	0.000	0.000	0.000
134	A	154	SER	0	-0.073	-0.019	42.948	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.036	-0.011	43.058	0.122	0.122	0.000	0.000	0.000	0.000
136	A	156	GLU	-1	-0.832	-0.919	37.337	8.696	8.696	0.000	0.000	0.000	0.000
137	A	157	SER	0	0.012	0.013	37.919	0.274	0.274	0.000	0.000	0.000	0.000
138	A	158	GLN	0	-0.002	-0.020	37.614	0.028	0.028	0.000	0.000	0.000	0.000
139	A	159	ALA	0	0.010	0.018	36.933	0.153	0.153	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.882	0.935	32.999	-9.095	-9.095	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.022	0.012	32.930	0.322	0.322	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.869	-0.934	33.859	8.859	8.859	0.000	0.000	0.000	0.000
143	A	163	LYS	1	0.861	0.938	26.131	-11.713	-11.713	0.000	0.000	0.000	0.000
144	A	164	MET	0	-0.007	0.012	29.338	0.299	0.299	0.000	0.000	0.000	0.000
145	A	165	GLN	0	-0.021	-0.018	29.406	0.139	0.139	0.000	0.000	0.000	0.000
146	A	166	GLU	-1	-0.862	-0.927	26.913	12.181	12.181	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.043	-0.021	24.142	0.462	0.462	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.014	-0.012	25.188	0.467	0.467	0.000	0.000	0.000	0.000
149	A	169	GLU	-1	-0.911	-0.953	26.495	10.395	10.395	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.061	-0.027	23.071	0.185	0.185	0.000	0.000	0.000	0.000
151	A	171	PHE	0	-0.066	-0.040	19.557	0.420	0.420	0.000	0.000	0.000	0.000
152	A	172	GLN	0	-0.050	-0.013	22.034	0.969	0.969	0.000	0.000	0.000	0.000
153	A	173	ILE	0	-0.001	0.010	21.876	0.249	0.249	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.896	-0.934	24.683	12.185	12.185	0.000	0.000	0.000	0.000
155	A	175	GLY	0	0.012	0.011	25.372	-0.456	-0.456	0.000	0.000	0.000	0.000
156	A	176	THR	0	-0.086	-0.011	25.703	0.153	0.153	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.028	-0.024	24.642	-0.401	-0.401	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.047	-0.032	20.436	0.398	0.398	0.000	0.000	0.000	0.000
159	A	179	VAL	0	0.009	0.012	18.802	-0.218	-0.218	0.000	0.000	0.000	0.000
160	A	180	ILE	0	-0.019	0.000	16.005	0.796	0.796	0.000	0.000	0.000	0.000
161	A	181	VAL	0	0.023	0.010	13.786	-0.888	-0.888	0.000	0.000	0.000	0.000
162	A	182	GLY	0	0.040	0.011	13.425	1.660	1.660	0.000	0.000	0.000	0.000
163	A	183	GLY	0	-0.033	-0.003	13.863	0.865	0.865	0.000	0.000	0.000	0.000
164	A	184	LYS	1	0.859	0.913	7.309	-38.099	-38.099	0.000	0.000	0.000	0.000
165	A	185	TYR	0	-0.057	-0.071	6.718	0.941	0.941	0.000	0.000	0.000	0.000
166	A	186	LYS	1	0.964	0.985	12.639	-16.802	-16.802	0.000	0.000	0.000	0.000
167	A	187	VAL	0	0.011	-0.001	14.562	0.950	0.950	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.914	-0.947	15.571	15.985	15.985	0.000	0.000	0.000	0.000
169	A	189	PHE	0	-0.042	-0.033	17.639	0.011	0.011	0.000	0.000	0.000	0.000
170	A	190	ALA	0	0.005	0.025	20.379	-0.404	-0.404	0.000	0.000	0.000	0.000
171	A	191	ASP	-1	-0.823	-0.880	22.108	11.729	11.729	0.000	0.000	0.000	0.000
172	A	192	TRP	0	0.038	-0.008	22.877	0.572	0.572	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.899	-0.956	23.356	11.322	11.322	0.000	0.000	0.000	0.000
174	A	194	SER	0	-0.078	-0.078	20.398	0.653	0.653	0.000	0.000	0.000	0.000
175	A	195	GLY	0	0.039	0.014	18.820	0.880	0.880	0.000	0.000	0.000	0.000
176	A	196	MET	0	-0.046	-0.024	18.268	0.789	0.789	0.000	0.000	0.000	0.000
177	A	197	ASN	0	0.019	0.012	17.013	0.317	0.317	0.000	0.000	0.000	0.000
178	A	198	THR	0	-0.010	0.001	13.225	1.023	1.023	0.000	0.000	0.000	0.000
179	A	199	ILE	0	-0.006	-0.001	13.718	1.426	1.426	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.852	-0.921	14.787	16.511	16.511	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.029	-0.016	10.580	0.950	0.950	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.014	0.002	9.518	2.265	2.265	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.010	-0.004	10.819	1.665	1.665	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.886	-0.934	10.231	20.916	20.916	0.000	0.000	0.000	0.000
185	A	205	LYS	1	0.929	0.979	3.305	-56.085	-55.701	0.013	-0.111	-0.286	0.001
186	A	206	VAL	0	0.016	0.004	7.726	3.138	3.138	0.000	0.000	0.000	0.000
187	A	207	ARG	1	0.820	0.896	10.161	-19.702	-19.702	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-1.004	-1.026	6.921	27.808	27.808	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.777	-0.825	5.738	45.010	45.010	0.000	0.000	0.000	0.000
190	A	210	GLN	0	-0.054	-0.031	8.132	-1.425	-1.425	0.000	0.000	0.000	0.000
191	A	211	LYS	1	0.847	0.959	10.910	-26.398	-26.398	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.010	0.003	9.134	0.569	0.569	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ASP)