FMO DATABASE

FMODB ID: YZ2G2

Calculation Name: 5K9N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5K9N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9W469

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2424945.533008
FMO2-HF: Nuclear repulsion	2343604.876722
FMO2-HF: Total energy	-81340.656286
FMO2-MP2: Total energy	-81578.106427

3D Structure Molmil

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-32.56	-27.631	0.022	-2.432	-2.52	0.011

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.977

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	9	ILE	0	-0.073	-0.024	3.429	-10.569	-7.416	-0.012	-1.510	-1.631	0.002
4	A	10	VAL	0	0.022	0.014	4.520	4.007	4.108	-0.001	-0.011	-0.089	0.000
5	A	11	VAL	0	-0.026	-0.007	7.131	-2.581	-2.581	0.000	0.000	0.000	0.000
6	A	12	ARG	1	0.828	0.893	9.134	-18.023	-18.023	0.000	0.000	0.000	0.000
7	A	13	GLN	0	-0.013	-0.005	12.490	-1.110	-1.110	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.023	-0.009	16.055	0.036	0.036	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.815	-0.913	18.570	12.800	12.800	0.000	0.000	0.000	0.000
10	A	16	VAL	0	-0.020	-0.026	21.470	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	17	GLY	0	-0.017	-0.003	24.433	-0.380	-0.380	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.883	-0.906	17.992	16.172	16.172	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.043	0.009	21.517	0.391	0.391	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.899	-0.934	23.722	10.746	10.746	0.000	0.000	0.000	0.000
15	A	21	GLN	0	0.023	0.008	20.637	-0.285	-0.285	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.019	0.017	19.220	0.391	0.391	0.000	0.000	0.000	0.000
17	A	23	MET	0	-0.001	0.002	21.206	0.054	0.054	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.033	-0.039	23.318	-0.244	-0.244	0.000	0.000	0.000	0.000
19	A	25	PHE	0	-0.046	-0.017	17.251	0.019	0.019	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.015	0.013	21.375	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.011	-0.015	23.250	-0.264	-0.264	0.000	0.000	0.000	0.000
22	A	28	ALA	0	-0.039	-0.010	22.759	-0.318	-0.318	0.000	0.000	0.000	0.000
23	A	29	HIS	0	-0.035	-0.022	19.556	-0.270	-0.270	0.000	0.000	0.000	0.000
24	A	30	TYR	0	-0.025	-0.026	21.754	0.663	0.663	0.000	0.000	0.000	0.000
25	A	31	TYR	0	-0.026	-0.059	23.806	-0.128	-0.128	0.000	0.000	0.000	0.000
26	A	32	PRO	0	-0.029	0.012	26.089	-0.360	-0.360	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.922	-0.973	25.153	11.830	11.830	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.814	-0.870	27.543	10.201	10.201	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.001	-0.009	28.749	-0.400	-0.400	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.011	-0.013	31.584	-0.462	-0.462	0.000	0.000	0.000	0.000
31	A	37	THR	0	-0.032	-0.039	30.993	-0.378	-0.378	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.002	0.008	32.878	-0.298	-0.298	0.000	0.000	0.000	0.000
33	A	39	GLY	0	-0.028	-0.012	34.589	-0.250	-0.250	0.000	0.000	0.000	0.000
34	A	40	THR	0	-0.003	0.004	36.676	-0.259	-0.259	0.000	0.000	0.000	0.000
35	A	41	HIS	0	0.017	-0.013	38.421	0.177	0.177	0.000	0.000	0.000	0.000
36	A	42	PRO	0	0.024	0.031	39.898	-0.057	-0.057	0.000	0.000	0.000	0.000
37	A	43	PRO	0	-0.005	0.027	36.670	0.157	0.157	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.942	-0.983	34.097	9.070	9.070	0.000	0.000	0.000	0.000
39	A	45	PRO	0	-0.005	0.009	30.621	-0.214	-0.214	0.000	0.000	0.000	0.000
40	A	46	GLU	-1	-0.776	-0.903	33.647	7.908	7.908	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.016	-0.022	33.915	0.288	0.288	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.072	0.033	33.763	0.207	0.207	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.862	-0.888	30.975	10.109	10.109	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.910	0.930	29.319	-9.200	-9.200	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.938	-0.975	29.069	9.238	9.238	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.018	0.020	29.639	0.188	0.188	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.005	0.007	25.353	0.415	0.415	0.000	0.000	0.000	0.000
48	A	54	LEU	0	-0.003	-0.022	24.950	0.446	0.446	0.000	0.000	0.000	0.000
49	A	55	SER	0	-0.064	-0.024	26.687	0.199	0.199	0.000	0.000	0.000	0.000
50	A	56	ASN	0	0.003	-0.017	24.886	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.003	-0.003	22.177	0.382	0.382	0.000	0.000	0.000	0.000
52	A	58	PRO	0	-0.028	-0.008	23.591	0.419	0.419	0.000	0.000	0.000	0.000
53	A	59	PHE	0	-0.009	0.009	24.940	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.033	0.014	21.263	0.245	0.245	0.000	0.000	0.000	0.000
55	A	61	THR	0	-0.066	-0.057	19.980	0.754	0.754	0.000	0.000	0.000	0.000
56	A	62	CYS	0	-0.020	0.036	19.316	0.043	0.043	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.011	0.003	13.716	0.572	0.572	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.034	0.016	13.878	-0.576	-0.576	0.000	0.000	0.000	0.000
59	A	65	ALA	0	-0.003	-0.008	9.558	1.858	1.858	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.046	-0.027	9.646	-1.744	-1.744	0.000	0.000	0.000	0.000
61	A	67	HIS	0	-0.013	-0.011	8.189	1.287	1.287	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.826	-0.904	10.023	17.482	17.482	0.000	0.000	0.000	0.000
63	A	69	GLY	0	-0.015	-0.005	11.701	-1.458	-1.458	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.866	0.924	13.692	-19.793	-19.793	0.000	0.000	0.000	0.000
65	A	71	ILE	0	0.000	0.001	13.414	1.589	1.589	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.022	-0.019	10.789	-0.624	-0.624	0.000	0.000	0.000	0.000
67	A	73	ALA	0	-0.023	-0.023	12.761	-0.305	-0.305	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.028	0.017	14.466	0.526	0.526	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.031	-0.014	15.908	-0.303	-0.303	0.000	0.000	0.000	0.000
70	A	76	VAL	0	0.018	-0.001	18.155	0.154	0.154	0.000	0.000	0.000	0.000
71	A	77	ALA	0	0.033	0.005	21.130	-0.269	-0.269	0.000	0.000	0.000	0.000
72	A	78	GLY	0	0.059	0.049	22.766	0.106	0.106	0.000	0.000	0.000	0.000
73	A	79	PRO	0	-0.083	-0.026	25.536	0.031	0.031	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.870	0.930	27.643	-10.563	-10.563	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.771	-0.939	31.032	9.022	9.022	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.057	-0.026	34.124	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	83	HIS	0	-0.059	-0.038	37.339	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.908	-0.947	32.399	9.510	9.510	0.000	0.000	0.000	0.000
79	A	85	PRO	0	-0.012	-0.007	36.326	-0.094	-0.094	0.000	0.000	0.000	0.000
80	A	86	GLU	-1	-0.905	-0.932	38.892	7.333	7.333	0.000	0.000	0.000	0.000
81	A	87	HIS	0	0.015	0.012	36.274	-0.254	-0.254	0.000	0.000	0.000	0.000
82	A	88	MET	0	-0.007	-0.012	34.709	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.007	0.002	38.249	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	90	GLU	-1	-0.782	-0.864	41.920	6.785	6.785	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.845	-0.929	37.117	8.239	8.239	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.002	-0.004	40.421	-0.043	-0.043	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.725	0.833	41.578	-6.919	-6.919	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.775	0.883	39.579	-8.037	-8.037	0.000	0.000	0.000	0.000
89	A	95	TYR	0	-0.004	-0.007	38.685	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.012	0.027	42.920	0.038	0.038	0.000	0.000	0.000	0.000
91	A	97	GLY	0	-0.002	-0.011	45.025	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.012	0.007	43.082	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.775	0.868	35.137	-8.657	-8.657	0.000	0.000	0.000	0.000
94	A	100	TRP	0	0.047	0.010	32.206	0.106	0.106	0.000	0.000	0.000	0.000
95	A	101	GLY	0	0.040	0.031	37.972	0.076	0.076	0.000	0.000	0.000	0.000
96	A	102	SER	0	-0.046	-0.022	39.915	-0.073	-0.073	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.014	-0.013	33.688	0.022	0.022	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.010	0.011	35.596	0.116	0.116	0.000	0.000	0.000	0.000
99	A	105	HIS	0	-0.053	-0.015	37.618	-0.154	-0.154	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.028	-0.015	35.143	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.031	-0.001	31.849	0.047	0.047	0.000	0.000	0.000	0.000
102	A	108	SER	0	0.033	0.026	35.549	0.120	0.120	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.003	0.007	38.259	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	110	VAL	0	-0.007	-0.002	33.236	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.802	-0.867	33.126	9.787	9.787	0.000	0.000	0.000	0.000
106	A	112	THR	0	-0.020	-0.030	35.908	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.035	-0.001	38.371	-0.110	-0.110	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.111	-0.079	33.650	0.050	0.050	0.000	0.000	0.000	0.000
109	A	115	ASP	-1	-0.858	-0.927	36.156	8.440	8.440	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.043	-0.005	30.890	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	117	CYS	0	-0.029	0.024	33.117	0.084	0.084	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.954	0.981	34.870	-8.192	-8.192	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.809	0.927	36.082	-8.751	-8.751	0.000	0.000	0.000	0.000
114	A	120	PHE	0	-0.015	-0.031	32.647	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	121	SER	0	-0.070	-0.014	35.069	0.008	0.008	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.015	-0.013	30.766	0.114	0.114	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.034	-0.014	32.396	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	124	SER	0	0.000	-0.030	29.220	-0.185	-0.185	0.000	0.000	0.000	0.000
119	A	125	CYS	0	-0.077	-0.020	28.093	0.303	0.303	0.000	0.000	0.000	0.000
120	A	126	LEU	0	-0.008	0.011	20.968	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	127	HIS	0	0.052	0.053	24.967	0.349	0.349	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.025	-0.043	20.748	0.289	0.289	0.000	0.000	0.000	0.000
123	A	129	HIS	0	0.028	0.010	23.513	-0.326	-0.326	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.012	0.017	23.068	-0.259	-0.259	0.000	0.000	0.000	0.000
125	A	131	LEU	0	-0.048	-0.022	16.267	0.851	0.851	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.051	0.034	18.734	-0.618	-0.618	0.000	0.000	0.000	0.000
127	A	133	VAL	0	-0.079	-0.061	14.571	1.366	1.366	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.753	-0.867	15.641	15.579	15.579	0.000	0.000	0.000	0.000
129	A	135	PRO	0	-0.017	-0.014	15.592	1.250	1.250	0.000	0.000	0.000	0.000
130	A	136	GLN	0	-0.058	-0.029	16.933	0.116	0.116	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.011	0.005	10.313	0.705	0.705	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.966	0.975	12.047	-14.565	-14.565	0.000	0.000	0.000	0.000
133	A	139	GLY	0	-0.009	-0.009	11.120	0.476	0.476	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.868	0.924	6.317	-31.345	-31.345	0.000	0.000	0.000	0.000
135	A	141	ASN	0	-0.024	-0.015	7.975	0.200	0.200	0.000	0.000	0.000	0.000
136	A	142	LEU	0	0.059	0.033	9.084	0.923	0.923	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.077	0.040	11.171	-0.145	-0.145	0.000	0.000	0.000	0.000
138	A	144	GLY	0	0.008	0.007	13.098	-0.528	-0.528	0.000	0.000	0.000	0.000
139	A	145	ARG	1	0.943	0.971	3.247	-59.050	-57.375	0.035	-0.911	-0.800	0.009
140	A	146	LEU	0	0.008	0.030	10.510	-0.149	-0.149	0.000	0.000	0.000	0.000
141	A	147	MET	0	0.023	0.005	12.981	-0.941	-0.941	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.915	-0.968	12.254	20.804	20.804	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.064	-0.041	11.424	0.294	0.294	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.014	-0.010	13.626	-0.850	-0.850	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.013	0.017	16.969	-0.940	-0.940	0.000	0.000	0.000	0.000
146	A	152	GLN	0	-0.008	-0.008	14.271	-0.478	-0.478	0.000	0.000	0.000	0.000
147	A	153	ARG	1	0.876	0.949	16.832	-15.907	-15.907	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.025	-0.005	18.346	-0.883	-0.883	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.878	0.930	16.106	-19.232	-19.232	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.899	-0.940	17.956	17.444	17.444	0.000	0.000	0.000	0.000
151	A	157	LEU	0	-0.095	-0.055	21.020	-0.647	-0.647	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.005	0.023	23.932	-0.595	-0.595	0.000	0.000	0.000	0.000
153	A	159	HIS	0	0.009	0.021	24.374	-0.668	-0.668	0.000	0.000	0.000	0.000
154	A	160	GLN	0	0.020	-0.005	25.482	0.170	0.170	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.026	-0.007	26.574	0.003	0.003	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.026	0.017	21.390	0.206	0.206	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.009	-0.042	24.696	-0.289	-0.289	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.003	0.005	22.987	0.368	0.368	0.000	0.000	0.000	0.000
159	A	165	ASP	-1	-0.756	-0.861	25.827	10.328	10.328	0.000	0.000	0.000	0.000
160	A	166	CYS	0	-0.110	-0.040	25.187	0.396	0.396	0.000	0.000	0.000	0.000
161	A	167	THR	0	0.099	0.043	26.999	-0.486	-0.486	0.000	0.000	0.000	0.000
162	A	168	SER	0	0.033	0.019	25.133	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.051	0.008	25.591	0.218	0.218	0.000	0.000	0.000	0.000
164	A	170	TYR	0	0.008	0.002	16.756	0.665	0.665	0.000	0.000	0.000	0.000
165	A	171	SER	0	0.028	0.020	21.723	0.406	0.406	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.083	0.039	22.646	0.338	0.338	0.000	0.000	0.000	0.000
167	A	173	ARG	1	0.840	0.919	21.604	-12.308	-12.308	0.000	0.000	0.000	0.000
168	A	174	LEU	0	-0.022	-0.022	15.944	0.477	0.477	0.000	0.000	0.000	0.000
169	A	175	VAL	0	0.058	0.023	19.427	0.593	0.593	0.000	0.000	0.000	0.000
170	A	176	GLN	0	0.052	0.041	21.510	0.179	0.179	0.000	0.000	0.000	0.000
171	A	177	ARG	1	0.853	0.929	13.656	-20.370	-20.370	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.070	-0.023	15.164	0.855	0.855	0.000	0.000	0.000	0.000
173	A	179	GLY	0	-0.002	0.003	19.111	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	180	TYR	0	-0.016	-0.010	19.686	-0.554	-0.554	0.000	0.000	0.000	0.000
175	A	181	GLN	0	-0.040	-0.028	24.692	-0.299	-0.299	0.000	0.000	0.000	0.000
176	A	182	LEU	0	-0.040	-0.008	28.460	0.013	0.013	0.000	0.000	0.000	0.000
177	A	183	ILE	0	0.010	0.001	30.616	-0.309	-0.309	0.000	0.000	0.000	0.000
178	A	184	ASN	0	-0.018	-0.014	33.327	-0.328	-0.328	0.000	0.000	0.000	0.000
179	A	185	THR	0	-0.018	-0.013	33.718	0.371	0.371	0.000	0.000	0.000	0.000
180	A	186	LEU	0	0.044	0.047	35.759	-0.268	-0.268	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.849	0.881	36.818	-7.448	-7.448	0.000	0.000	0.000	0.000
182	A	188	TYR	0	0.028	0.019	32.662	-0.190	-0.190	0.000	0.000	0.000	0.000
183	A	189	VAL	0	-0.044	-0.026	39.411	-0.165	-0.165	0.000	0.000	0.000	0.000
184	A	190	ASP	-1	-0.814	-0.871	41.949	7.343	7.343	0.000	0.000	0.000	0.000
185	A	191	HIS	0	-0.003	0.011	40.761	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.029	-0.006	43.042	0.019	0.019	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.723	-0.866	45.867	6.591	6.591	0.000	0.000	0.000	0.000
188	A	194	ALA	0	-0.010	0.007	47.295	-0.103	-0.103	0.000	0.000	0.000	0.000
189	A	195	SER	0	-0.083	-0.061	50.532	-0.180	-0.180	0.000	0.000	0.000	0.000
190	A	196	GLY	0	-0.047	-0.025	50.385	-0.115	-0.115	0.000	0.000	0.000	0.000
191	A	197	GLN	0	-0.071	-0.039	48.618	0.066	0.066	0.000	0.000	0.000	0.000
192	A	198	GLN	0	-0.028	-0.012	41.334	-0.073	-0.073	0.000	0.000	0.000	0.000
193	A	199	VAL	0	0.000	0.014	40.913	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	200	ILE	0	0.010	0.012	36.224	0.060	0.060	0.000	0.000	0.000	0.000
195	A	201	ARG	1	0.862	0.912	39.678	-7.171	-7.171	0.000	0.000	0.000	0.000
196	A	202	PRO	0	0.028	0.039	34.677	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	203	PRO	0	0.002	0.008	34.013	-0.179	-0.179	0.000	0.000	0.000	0.000
198	A	204	PRO	0	0.009	0.009	35.185	0.174	0.174	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.063	-0.035	31.206	0.111	0.111	0.000	0.000	0.000	0.000
200	A	206	HIS	0	0.006	-0.011	29.728	0.432	0.432	0.000	0.000	0.000	0.000
201	A	207	GLU	-1	-0.903	-0.960	33.716	8.245	8.245	0.000	0.000	0.000	0.000
202	A	208	SER	0	-0.074	-0.049	34.196	-0.221	-0.221	0.000	0.000	0.000	0.000
203	A	209	VAL	0	0.017	0.039	31.227	0.298	0.298	0.000	0.000	0.000	0.000
204	A	210	GLN	0	-0.052	-0.048	30.019	0.044	0.044	0.000	0.000	0.000	0.000
205	A	211	THR	0	0.032	0.005	29.228	0.322	0.322	0.000	0.000	0.000	0.000
206	A	212	PHE	0	-0.066	-0.052	26.118	-0.148	-0.148	0.000	0.000	0.000	0.000
207	A	213	VAL	0	0.025	0.004	26.844	0.121	0.121	0.000	0.000	0.000	0.000
208	A	214	LEU	0	0.001	0.009	20.743	0.059	0.059	0.000	0.000	0.000	0.000
209	A	215	HIS	0	-0.016	-0.004	25.055	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	216	LEU	0	-0.045	-0.011	21.096	0.379	0.379	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)