FMO DATABASE

FMODB ID: MNQ9Z

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	OptHSide
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	-2282584.726048
FMO2-HF: Nuclear repulsion	2203077.102654
FMO2-HF: Total energy	-79507.623394
FMO2-MP2: Total energy	-79742.677115

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.
-8.224	-2.867	3.261	-2.854	-5.761	0

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 : 0.021 / 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	0.936	0.940	3.715	0.268	1.755	-0.003	-0.818	-0.665	0.005
4	A	4	GLU	-1	-0.999	-1.003	6.462	0.732	0.732	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.793	-0.886	2.204	1.713	2.174	2.248	-0.824	-1.885	-0.001
6	A	6	MET	0	-0.044	-0.019	2.444	-1.505	-0.595	0.930	-0.484	-1.356	0.000
7	A	7	ILE	0	-0.043	-0.016	4.603	-0.761	-0.669	-0.001	-0.013	-0.077	0.000
8	A	8	GLU	-1	-0.954	-0.966	8.270	0.647	0.647	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.715	0.807	3.378	-1.587	-1.025	0.020	-0.152	-0.430	-0.001
10	A	10	PHE	0	0.015	-0.008	6.765	-0.323	-0.323	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.030	-0.013	9.539	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.007	0.003	10.835	-0.113	-0.113	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.004	0.011	11.293	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.063	-0.040	12.997	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.724	0.829	15.406	-0.253	-0.253	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.942	-0.985	15.351	0.219	0.219	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.029	0.001	15.801	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.055	-0.029	17.551	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.816	-0.902	20.856	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.979	-0.995	23.099	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.966	-0.972	25.731	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.074	-0.040	24.854	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.073	-0.058	25.507	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.038	0.034	21.674	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.006	-0.014	20.711	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.017	-0.029	17.737	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.906	0.951	19.714	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.015	0.013	21.809	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.860	0.926	20.257	0.072	0.072	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.034	0.026	17.930	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.005	-0.009	22.013	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.845	-0.914	25.178	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.074	-0.034	20.902	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.037	-0.016	25.493	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.060	-0.021	28.286	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.011	-0.007	31.366	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.062	-0.034	33.275	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.028	0.026	27.972	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.868	0.913	25.236	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.867	0.899	24.160	0.046	0.046	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.013	-0.032	20.800	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.005	0.011	17.691	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.007	0.011	18.003	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.001	-0.007	13.407	0.025	0.025	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.799	-0.891	16.731	-0.193	-0.193	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.000	-0.038	11.088	0.051	0.051	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.004	0.012	14.253	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.003	0.023	16.198	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.028	0.028	8.986	0.022	0.022	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.011	-0.014	11.525	-0.065	-0.065	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.129	-0.069	12.583	0.010	0.010	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.014	-0.004	11.040	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.761	-0.864	6.569	-0.135	-0.135	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.032	0.014	8.503	-0.160	-0.160	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.910	-0.928	3.234	-2.861	-1.980	0.020	-0.314	-0.586	-0.002
56	A	56	LEU	0	0.031	0.018	3.959	-0.855	-0.655	0.000	-0.028	-0.172	0.000
57	A	57	ALA	0	0.002	-0.008	5.413	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.017	-0.011	7.123	0.172	0.172	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.840	-0.926	3.024	-3.400	-2.636	0.047	-0.221	-0.590	-0.001
60	A	60	VAL	0	-0.037	-0.011	6.073	0.238	0.238	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.063	-0.026	8.550	0.158	0.158	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.797	-0.891	8.176	-0.442	-0.442	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.088	-0.047	5.425	0.576	0.576	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.009	0.018	8.517	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.836	-0.884	10.990	-0.267	-0.267	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.887	-0.940	7.241	-0.951	-0.951	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.034	0.021	6.741	0.068	0.068	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.029	-0.034	7.674	0.206	0.206	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.004	0.003	10.778	0.100	0.100	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.001	0.006	7.234	0.122	0.122	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.029	0.016	9.081	0.154	0.154	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.834	-0.922	10.832	-0.086	-0.086	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.859	-0.922	11.685	0.057	0.057	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.015	0.011	10.787	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.019	-0.017	12.839	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.066	-0.036	16.097	0.012	0.012	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.000	0.013	14.066	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.043	0.026	15.686	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.041	-0.017	18.272	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.866	0.931	19.915	-0.126	-0.126	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.905	-0.945	17.969	0.254	0.254	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.792	-0.866	20.768	0.132	0.132	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.084	-0.056	21.980	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.043	-0.002	24.862	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.783	0.863	24.876	-0.039	-0.039	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.825	-0.919	23.622	0.100	0.100	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.877	-0.906	24.847	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.016	0.013	23.773	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.009	0.007	24.434	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.903	16.040	0.091	0.091	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.001	0.013	19.191	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.056	-0.032	18.014	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.001	0.008	14.000	0.018	0.018	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.768	0.900	15.878	0.105	0.105	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.067	0.029	10.872	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.012	0.008	16.170	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.038	-0.030	17.800	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.027	-0.003	14.884	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.005	0.003	15.432	0.031	0.031	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.949	-0.967	18.531	-0.235	-0.235	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.021	-0.017	20.556	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.050	-0.006	21.408	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.010	-0.020	25.060	0.012	0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.013	0.002	27.691	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.738	0.855	28.867	0.096	0.096	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.839	-0.911	26.557	-0.134	-0.134	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.073	-0.017	23.704	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.013	-0.002	23.921	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.103	-0.062	22.901	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.885	-0.952	19.948	-0.201	-0.201	0.000	0.000	0.000	0.000
111	A	111	HIS	0	0.091	0.044	18.395	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.091	-0.047	18.198	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.053	-0.033	13.942	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.869	0.941	13.243	0.416	0.416	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.038	0.000	13.409	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.032	-0.021	15.077	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.057	0.019	18.399	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.049	-0.016	20.850	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.799	-0.886	24.528	-0.118	-0.118	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.012	-0.023	27.779	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.084	-0.033	30.925	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.056	0.046	31.881	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.050	-0.029	34.310	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.887	0.931	35.816	0.070	0.070	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.071	0.041	33.670	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.029	-0.004	34.480	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.904	-0.945	34.186	-0.054	-0.054	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.081	-0.034	33.890	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.989	1.015	32.955	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	PRO	0	-0.042	-0.029	29.087	0.002	0.002	0.000	0.000	0.000	0.000
131	A	182	PHE	0	0.020	-0.001	25.426	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	183	GLN	0	0.050	0.014	29.334	0.004	0.004	0.000	0.000	0.000	0.000
133	A	184	SER	0	-0.061	-0.021	29.401	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	185	PHE	0	0.098	0.044	28.876	0.004	0.004	0.000	0.000	0.000	0.000
135	A	186	ARG	1	0.722	0.831	30.928	0.076	0.076	0.000	0.000	0.000	0.000
136	A	187	ILE	0	0.049	0.034	27.435	0.006	0.006	0.000	0.000	0.000	0.000
137	A	188	GLN	0	-0.027	-0.028	31.418	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	189	ASP	-1	-0.714	-0.865	32.142	-0.108	-0.108	0.000	0.000	0.000	0.000
139	A	190	ARG	1	0.788	0.875	29.629	0.112	0.112	0.000	0.000	0.000	0.000
140	A	191	PRO	0	0.022	0.012	35.372	0.000	0.000	0.000	0.000	0.000	0.000
141	A	192	GLU	-1	-0.766	-0.863	36.072	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	193	THR	0	-0.041	-0.027	33.082	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	194	LEU	0	-0.066	-0.016	36.235	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	195	LYS	1	0.893	0.937	36.622	0.088	0.088	0.000	0.000	0.000	0.000
145	A	196	GLY	0	0.026	0.000	41.282	0.000	0.000	0.000	0.000	0.000	0.000
146	A	197	GLY	0	-0.003	-0.010	43.554	0.002	0.002	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.851	-0.900	36.529	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	199	MET	0	0.004	-0.006	39.947	0.000	0.000	0.000	0.000	0.000	0.000
149	A	200	PRO	0	-0.017	0.003	36.945	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	201	ARG	1	0.929	0.973	32.915	0.098	0.098	0.000	0.000	0.000	0.000
151	A	202	PHE	0	0.015	-0.011	32.622	0.000	0.000	0.000	0.000	0.000	0.000
152	A	203	ILE	0	-0.010	0.004	25.924	0.000	0.000	0.000	0.000	0.000	0.000
153	A	204	ASP	-1	-0.786	-0.848	30.169	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.045	0.027	26.638	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	206	ILE	0	-0.052	-0.034	25.802	0.014	0.014	0.000	0.000	0.000	0.000
156	A	207	LEU	0	0.045	0.020	23.915	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	208	LEU	0	0.034	0.028	23.645	0.010	0.010	0.000	0.000	0.000	0.000
158	A	209	ASP	-1	-0.841	-0.945	23.199	-0.093	-0.093	0.000	0.000	0.000	0.000
159	A	210	ASP	-1	-0.761	-0.836	24.090	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	211	ILE	0	-0.092	-0.066	24.990	0.010	0.010	0.000	0.000	0.000	0.000
161	A	212	VAL	0	-0.048	-0.012	27.188	0.004	0.004	0.000	0.000	0.000	0.000
162	A	213	ASP	-1	-0.876	-0.939	30.013	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	214	VAL	0	-0.078	-0.034	27.924	0.002	0.002	0.000	0.000	0.000	0.000
164	A	215	ALA	0	-0.013	-0.002	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	216	LEU	0	0.028	0.012	33.024	0.002	0.002	0.000	0.000	0.000	0.000
166	A	217	PRO	0	-0.057	-0.047	36.169	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	218	GLY	0	-0.037	-0.018	37.561	0.004	0.004	0.000	0.000	0.000	0.000
168	A	219	ASP	-1	-0.815	-0.881	33.972	-0.066	-0.066	0.000	0.000	0.000	0.000
169	A	220	ARG	1	0.742	0.823	33.071	0.069	0.069	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.007	0.003	28.548	0.002	0.002	0.000	0.000	0.000	0.000
171	A	222	ILE	0	0.037	0.025	23.778	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	223	VAL	0	-0.018	-0.013	23.632	0.004	0.004	0.000	0.000	0.000	0.000
173	A	224	THR	0	0.052	0.014	18.112	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	225	GLY	0	0.012	-0.005	18.750	0.022	0.022	0.000	0.000	0.000	0.000
175	A	226	ILE	0	0.050	0.051	14.947	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	227	LEU	0	-0.053	-0.027	18.542	0.039	0.039	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.750	0.834	17.126	0.243	0.243	0.000	0.000	0.000	0.000
178	A	229	VAL	0	-0.017	-0.024	23.035	0.008	0.008	0.000	0.000	0.000	0.000
179	A	230	VAL	0	0.020	0.019	26.501	0.004	0.004	0.000	0.000	0.000	0.000
180	A	231	LEU	0	-0.044	-0.014	29.942	0.002	0.002	0.000	0.000	0.000	0.000
181	A	232	GLU	-1	-0.868	-0.930	32.720	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	233	LYS	1	0.992	0.970	35.460	0.057	0.057	0.000	0.000	0.000	0.000
183	A	234	ARG	1	0.805	0.858	38.901	0.055	0.055	0.000	0.000	0.000	0.000
184	A	235	GLU	-1	-0.829	-0.871	40.605	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	236	LYS	1	0.887	0.945	37.108	0.073	0.073	0.000	0.000	0.000	0.000
186	A	237	THR	0	0.009	0.001	39.459	0.001	0.001	0.000	0.000	0.000	0.000
187	A	238	PRO	0	-0.030	-0.023	37.097	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	239	ILE	0	-0.007	0.014	33.188	0.000	0.000	0.000	0.000	0.000	0.000
189	A	240	PHE	0	0.036	0.004	28.518	0.003	0.003	0.000	0.000	0.000	0.000
190	A	241	ARG	1	0.811	0.920	29.450	0.101	0.101	0.000	0.000	0.000	0.000
191	A	242	LYS	1	0.996	0.989	23.635	0.176	0.176	0.000	0.000	0.000	0.000
192	A	243	ILE	0	-0.030	-0.008	25.771	0.011	0.011	0.000	0.000	0.000	0.000
193	A	244	LEU	0	0.020	0.013	21.191	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	245	GLU	-1	-0.848	-0.904	20.205	-0.174	-0.174	0.000	0.000	0.000	0.000
195	A	246	VAL	0	-0.045	-0.027	20.621	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	247	ASN	0	-0.003	-0.014	16.214	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	248	HIS	0	0.018	0.000	19.279	0.011	0.011	0.000	0.000	0.000	0.000
198	A	249	ILE	0	-0.016	-0.012	21.343	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	250	GLU	-1	-0.864	-0.904	24.575	-0.116	-0.116	0.000	0.000	0.000	0.000

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