FMO DATABASE

FMODB ID: 761MK

Calculation Name: 4YWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YWK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3I4

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	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	199
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2285863.514593
FMO2-HF: Nuclear repulsion	2206355.496487
FMO2-HF: Total energy	-79508.018106
FMO2-MP2: Total energy	-79742.99467

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:1:VAL)

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

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.
-7.521	-2.136	2.473	-2.607	-5.251	0.001

Interaction energy analysis for fragmet #1(A:1:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.002

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	3	ARG	1	0.860	0.914	3.884	0.641	2.332	-0.011	-0.890	-0.791	0.003
4	A	4	GLU	-1	-0.941	-0.965	6.371	0.503	0.503	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.822	-0.902	2.163	1.567	2.224	1.573	-0.658	-1.571	0.001
6	A	6	MET	0	-0.046	-0.022	2.337	-1.907	-0.882	0.822	-0.481	-1.366	0.000
7	A	7	ILE	0	-0.041	-0.009	4.733	-0.704	-0.644	-0.001	-0.008	-0.051	0.000
8	A	8	GLU	-1	-0.909	-0.945	8.409	0.525	0.525	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.724	0.812	3.693	-1.197	-0.783	0.006	-0.100	-0.320	-0.001
10	A	10	PHE	0	0.018	-0.003	6.912	-0.275	-0.275	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.028	-0.014	9.832	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.043	-0.027	11.155	-0.110	-0.110	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.004	0.003	11.543	-0.073	-0.073	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.059	-0.045	13.282	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.716	0.831	15.682	-0.223	-0.223	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.926	-0.975	15.469	0.192	0.192	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.021	0.000	16.034	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.061	-0.030	17.889	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.819	-0.901	21.157	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.974	-0.996	23.506	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.963	-0.969	26.038	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.056	-0.026	25.218	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.079	-0.060	25.687	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.017	0.017	22.263	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.015	-0.011	20.821	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.010	-0.016	17.727	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.868	0.936	19.716	-0.075	-0.075	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.025	0.019	21.854	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.846	0.921	20.117	0.064	0.064	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.037	0.027	17.891	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.030	-0.031	21.999	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.823	-0.898	25.199	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.044	-0.008	20.773	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.040	-0.020	25.484	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.044	-0.015	28.340	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.006	-0.016	31.507	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.063	-0.037	33.063	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.031	0.027	27.874	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.860	0.902	25.228	0.026	0.026	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.857	0.891	23.945	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.004	-0.032	20.722	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.014	0.011	17.581	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.023	0.015	17.860	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.034	-0.022	13.589	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.781	-0.874	16.821	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.016	-0.032	11.415	0.045	0.045	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.028	-0.001	14.446	-0.029	-0.029	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.006	0.014	16.358	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.033	0.037	9.293	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.002	-0.016	11.684	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.126	-0.069	12.738	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.022	-0.007	11.223	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.779	-0.873	6.705	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.050	0.022	8.716	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.924	-0.926	3.573	-1.918	-1.407	0.005	-0.142	-0.374	-0.001
56	A	56	LEU	0	0.033	0.013	4.275	-0.656	-0.507	-0.001	-0.012	-0.136	0.000
57	A	57	ALA	0	0.001	-0.003	5.635	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.008	-0.005	6.714	0.156	0.156	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.859	-0.929	2.918	-3.693	-2.815	0.080	-0.316	-0.642	-0.001
60	A	60	VAL	0	-0.047	-0.020	6.131	0.170	0.170	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.065	-0.023	8.745	0.151	0.151	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.798	-0.897	7.963	-0.399	-0.399	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.076	-0.047	4.998	0.586	0.586	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.007	0.014	8.216	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.811	-0.882	10.758	-0.263	-0.263	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.884	-0.938	6.924	-1.049	-1.049	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.043	0.026	6.734	0.095	0.095	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.036	-0.024	7.644	0.186	0.186	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.008	-0.003	10.635	0.085	0.085	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.011	0.006	7.197	0.106	0.106	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.037	0.020	9.042	0.131	0.131	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.833	-0.927	10.981	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.857	-0.931	11.693	0.051	0.051	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.015	0.008	10.898	0.031	0.031	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.011	-0.008	12.958	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.069	-0.033	16.224	0.008	0.008	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.012	0.008	13.966	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.045	0.019	15.711	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.042	-0.023	18.307	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.846	0.907	19.706	-0.110	-0.110	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.902	-0.939	18.184	0.221	0.221	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.793	-0.863	20.789	0.118	0.118	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.071	-0.047	21.937	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.049	-0.004	24.825	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.794	0.865	24.824	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.818	-0.896	23.687	0.082	0.082	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.862	-0.902	24.802	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.003	0.003	24.117	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.001	0.011	24.505	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.852	0.914	15.841	0.088	0.088	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.011	0.003	19.164	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.030	-0.016	18.003	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.008	0.002	13.878	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.791	0.903	15.736	0.097	0.097	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.063	0.030	10.879	0.012	0.012	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.022	0.014	16.170	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.029	-0.033	17.895	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.033	0.015	14.969	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.021	-0.006	15.427	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.910	-0.950	18.560	-0.209	-0.209	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.016	-0.019	20.431	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.046	0.007	21.542	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	MET	0	0.008	-0.004	25.270	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	0.000	27.710	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.721	0.840	29.007	0.082	0.082	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.850	-0.913	26.513	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.038	0.000	23.356	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.059	0.043	24.088	0.009	0.009	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.083	-0.060	22.811	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.866	-0.944	19.450	-0.179	-0.179	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.041	0.014	17.981	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.074	-0.044	18.012	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.055	-0.037	13.937	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.857	0.935	13.187	0.360	0.360	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.030	0.003	13.391	0.059	0.059	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.018	-0.008	14.966	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.035	-0.001	18.217	0.007	0.007	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.064	-0.028	20.795	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.779	-0.868	24.552	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.017	-0.023	27.849	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.092	-0.033	31.043	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.064	0.043	31.947	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.049	-0.032	34.339	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.879	0.925	35.783	0.064	0.064	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.074	0.045	33.823	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.028	-0.005	34.557	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.884	-0.916	33.812	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.074	-0.040	33.376	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.984	1.016	32.686	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.037	-0.026	29.071	0.003	0.003	0.000	0.000	0.000	0.000
131	A	182	PHE	0	0.013	0.004	25.320	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	183	GLN	0	0.044	0.012	29.290	0.003	0.003	0.000	0.000	0.000	0.000
133	A	184	SER	0	-0.081	-0.049	29.338	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	185	PHE	0	0.087	0.031	29.035	0.005	0.005	0.000	0.000	0.000	0.000
135	A	186	ARG	1	0.737	0.845	30.611	0.069	0.069	0.000	0.000	0.000	0.000
136	A	187	ILE	0	0.059	0.040	27.401	0.005	0.005	0.000	0.000	0.000	0.000
137	A	188	GLN	0	-0.019	-0.021	31.365	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	189	ASP	-1	-0.701	-0.853	32.090	-0.095	-0.095	0.000	0.000	0.000	0.000
139	A	190	ARG	1	0.761	0.849	29.876	0.095	0.095	0.000	0.000	0.000	0.000
140	A	191	PRO	0	0.010	0.007	35.631	0.000	0.000	0.000	0.000	0.000	0.000
141	A	192	GLU	-1	-0.756	-0.861	36.351	-0.065	-0.065	0.000	0.000	0.000	0.000
142	A	193	THR	0	-0.034	-0.024	33.162	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	194	LEU	0	-0.074	-0.016	36.300	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	195	LYS	1	0.899	0.938	35.846	0.077	0.077	0.000	0.000	0.000	0.000
145	A	196	GLY	0	0.026	0.004	40.923	0.000	0.000	0.000	0.000	0.000	0.000
146	A	197	GLY	0	-0.005	-0.012	43.335	0.002	0.002	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.851	-0.902	36.179	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	199	MET	0	0.005	-0.003	39.877	0.000	0.000	0.000	0.000	0.000	0.000
149	A	200	PRO	0	-0.015	0.006	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	201	ARG	1	0.913	0.960	32.512	0.088	0.088	0.000	0.000	0.000	0.000
151	A	202	PHE	0	0.003	-0.017	32.712	0.001	0.001	0.000	0.000	0.000	0.000
152	A	203	ILE	0	0.002	0.010	25.735	0.000	0.000	0.000	0.000	0.000	0.000
153	A	204	ASP	-1	-0.809	-0.864	30.077	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.042	0.023	26.628	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	206	ILE	0	-0.047	-0.033	25.774	0.012	0.012	0.000	0.000	0.000	0.000
156	A	207	LEU	0	0.056	0.031	24.010	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	208	LEU	0	-0.021	-0.014	23.435	0.007	0.007	0.000	0.000	0.000	0.000
158	A	209	ASP	-1	-0.793	-0.903	23.644	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	210	ASP	-1	-0.748	-0.819	24.567	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	211	ILE	0	-0.106	-0.077	24.987	0.009	0.009	0.000	0.000	0.000	0.000
161	A	212	VAL	0	-0.056	-0.013	27.081	0.004	0.004	0.000	0.000	0.000	0.000
162	A	213	ASP	-1	-0.882	-0.938	29.926	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	214	VAL	0	-0.080	-0.040	28.065	0.001	0.001	0.000	0.000	0.000	0.000
164	A	215	ALA	0	-0.002	0.007	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	216	LEU	0	0.016	0.001	33.379	0.002	0.002	0.000	0.000	0.000	0.000
166	A	217	PRO	0	-0.069	-0.052	36.462	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	GLY	0	-0.019	-0.005	37.688	0.004	0.004	0.000	0.000	0.000	0.000
168	A	219	ASP	-1	-0.817	-0.892	34.026	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	220	ARG	1	0.738	0.825	33.605	0.058	0.058	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.021	0.011	28.799	0.002	0.002	0.000	0.000	0.000	0.000
171	A	222	ILE	0	0.044	0.028	23.865	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	223	VAL	0	-0.027	-0.012	23.742	0.005	0.005	0.000	0.000	0.000	0.000
173	A	224	THR	0	0.043	0.003	18.204	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	225	GLY	0	0.001	-0.011	18.681	0.020	0.020	0.000	0.000	0.000	0.000
175	A	226	ILE	0	0.046	0.055	14.567	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	227	LEU	0	-0.044	-0.020	18.284	0.037	0.037	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.755	0.835	16.669	0.244	0.244	0.000	0.000	0.000	0.000
178	A	229	VAL	0	-0.018	-0.022	22.740	0.010	0.010	0.000	0.000	0.000	0.000
179	A	230	VAL	0	0.031	0.021	26.238	0.004	0.004	0.000	0.000	0.000	0.000
180	A	231	LEU	0	-0.031	-0.013	29.699	0.003	0.003	0.000	0.000	0.000	0.000
181	A	232	GLU	-1	-0.813	-0.912	32.688	-0.070	-0.070	0.000	0.000	0.000	0.000
182	A	233	LYS	1	0.930	0.945	35.056	0.059	0.059	0.000	0.000	0.000	0.000
183	A	234	ARG	1	0.843	0.884	38.487	0.052	0.052	0.000	0.000	0.000	0.000
184	A	235	GLU	-1	-0.859	-0.894	40.288	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	236	LYS	1	0.863	0.943	36.843	0.069	0.069	0.000	0.000	0.000	0.000
186	A	237	THR	0	0.034	0.012	39.135	0.001	0.001	0.000	0.000	0.000	0.000
187	A	238	PRO	0	-0.038	-0.026	36.689	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	239	ILE	0	-0.014	0.007	32.992	0.000	0.000	0.000	0.000	0.000	0.000
189	A	240	PHE	0	0.025	0.002	28.163	0.002	0.002	0.000	0.000	0.000	0.000
190	A	241	ARG	1	0.809	0.917	28.855	0.091	0.091	0.000	0.000	0.000	0.000
191	A	242	LYS	1	0.905	0.945	24.085	0.154	0.154	0.000	0.000	0.000	0.000
192	A	243	ILE	0	-0.042	-0.013	25.678	0.012	0.012	0.000	0.000	0.000	0.000
193	A	244	LEU	0	0.022	0.014	21.183	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	245	GLU	-1	-0.847	-0.903	19.668	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	246	VAL	0	-0.036	-0.018	20.417	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	247	ASN	0	0.015	-0.008	16.066	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	248	HIS	0	0.015	-0.010	19.184	0.010	0.010	0.000	0.000	0.000	0.000
198	A	249	ILE	0	-0.018	-0.017	21.357	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	250	GLU	-1	-0.861	-0.901	24.532	-0.101	-0.101	0.000	0.000	0.000	0.000

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