FMO DATABASE

FMODB ID: ZYZ6N

Calculation Name: 3C38-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3C38

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KLK7

Base Structure: X-ray

Registration Date: 2023-03-14

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	220
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2517082.67505
FMO2-HF: Nuclear repulsion	2432599.044329
FMO2-HF: Total energy	-84483.630721
FMO2-MP2: Total energy	-84734.177214

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:52:THR)

Summations of interaction energy for fragment #1(A:52:THR)

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.
-6.945	-7.463	14.732	-5.336	-8.877	0.022

Interaction energy analysis for fragmet #1(A:52:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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	54	VAL	0	0.038	0.004	3.392	-2.293	-0.180	0.138	-0.853	-1.397	0.003
4	A	55	GLN	0	-0.040	-0.024	2.066	-4.792	-8.706	14.565	-4.074	-6.577	0.019
5	A	56	THR	0	0.024	0.025	3.377	-1.768	-0.625	0.030	-0.398	-0.775	0.000
6	A	57	SER	0	0.017	-0.042	5.159	-0.207	-0.067	-0.001	-0.011	-0.128	0.000
7	A	58	SER	0	-0.037	-0.015	6.917	-0.225	-0.225	0.000	0.000	0.000	0.000
8	A	59	LEU	0	0.013	0.020	7.476	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	60	ILE	0	0.012	0.005	9.016	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	61	GLN	0	0.004	0.008	11.015	0.011	0.011	0.000	0.000	0.000	0.000
11	A	62	SER	0	-0.031	-0.013	12.008	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	63	LEU	0	-0.015	-0.008	11.954	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	64	PHE	0	-0.022	-0.013	14.951	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.837	-0.928	16.696	0.047	0.047	0.000	0.000	0.000	0.000
15	A	66	PHE	0	-0.072	-0.033	17.630	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	67	ARG	1	0.971	0.992	19.384	-0.077	-0.077	0.000	0.000	0.000	0.000
17	A	68	LEU	0	0.036	0.010	21.325	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	69	ALA	0	-0.045	-0.022	22.338	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	70	ALA	0	0.018	0.012	23.717	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	71	LEU	0	0.022	0.013	25.675	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	72	ARG	1	0.936	0.980	24.481	0.002	0.002	0.000	0.000	0.000	0.000
22	A	73	ILE	0	-0.058	-0.028	26.279	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	74	HIS	0	0.037	0.024	29.275	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	75	GLN	0	-0.004	0.015	31.471	0.000	0.000	0.000	0.000	0.000	0.000
25	A	76	ASP	-1	-0.801	-0.912	32.119	0.005	0.005	0.000	0.000	0.000	0.000
26	A	77	SER	0	-0.081	-0.026	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	78	THR	0	0.000	-0.009	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	79	ALA	0	-0.038	-0.009	37.215	0.000	0.000	0.000	0.000	0.000	0.000
29	A	80	LYS	1	0.918	0.953	37.560	0.009	0.009	0.000	0.000	0.000	0.000
30	A	81	ASN	0	0.046	0.037	40.907	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	82	ALA	0	0.063	0.021	42.565	0.002	0.002	0.000	0.000	0.000	0.000
32	A	83	SER	0	-0.017	-0.002	44.922	0.001	0.001	0.000	0.000	0.000	0.000
33	A	84	LEU	0	0.000	0.024	40.798	0.001	0.001	0.000	0.000	0.000	0.000
34	A	85	ILE	0	0.024	0.005	43.976	0.001	0.001	0.000	0.000	0.000	0.000
35	A	86	ASN	0	0.005	-0.027	46.662	0.002	0.002	0.000	0.000	0.000	0.000
36	A	87	ALA	0	0.037	-0.006	47.269	0.001	0.001	0.000	0.000	0.000	0.000
37	A	88	LEU	0	0.007	0.002	45.323	0.001	0.001	0.000	0.000	0.000	0.000
38	A	89	VAL	0	0.006	0.020	48.545	0.001	0.001	0.000	0.000	0.000	0.000
39	A	90	SER	0	-0.075	-0.032	51.464	0.000	0.000	0.000	0.000	0.000	0.000
40	A	91	ARG	1	0.850	0.909	50.259	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	92	ASP	-1	-0.863	-0.905	52.150	0.017	0.017	0.000	0.000	0.000	0.000
42	A	93	SER	0	-0.019	-0.026	49.165	0.000	0.000	0.000	0.000	0.000	0.000
43	A	94	SER	0	0.056	0.012	48.323	0.001	0.001	0.000	0.000	0.000	0.000
44	A	95	ARG	1	0.845	0.954	49.502	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	96	LEU	0	-0.079	-0.034	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	97	ASP	-1	-0.816	-0.899	44.457	0.028	0.028	0.000	0.000	0.000	0.000
47	A	98	GLU	-1	-0.923	-0.956	44.014	0.015	0.015	0.000	0.000	0.000	0.000
48	A	99	PHE	0	-0.005	-0.009	40.782	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	100	PHE	0	0.013	-0.018	38.508	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	101	SER	0	0.038	0.033	39.227	0.002	0.002	0.000	0.000	0.000	0.000
51	A	102	SER	0	-0.003	-0.005	40.297	0.000	0.000	0.000	0.000	0.000	0.000
52	A	103	VAL	0	-0.074	-0.033	35.945	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	104	ASP	-1	-0.752	-0.856	35.327	0.031	0.031	0.000	0.000	0.000	0.000
54	A	105	GLU	-1	-1.001	-0.980	35.886	0.015	0.015	0.000	0.000	0.000	0.000
55	A	106	LEU	0	-0.035	-0.024	35.365	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	107	GLU	-1	-0.918	-0.978	30.996	0.005	0.005	0.000	0.000	0.000	0.000
57	A	108	LEU	0	-0.021	-0.008	31.783	0.004	0.004	0.000	0.000	0.000	0.000
58	A	109	SER	0	-0.036	-0.005	27.860	0.005	0.005	0.000	0.000	0.000	0.000
59	A	110	ASN	0	-0.115	-0.062	26.649	0.012	0.012	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.033	0.025	28.575	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	112	PRO	0	-0.083	-0.050	29.747	0.006	0.006	0.000	0.000	0.000	0.000
62	A	113	ASP	-1	-0.787	-0.884	28.941	0.087	0.087	0.000	0.000	0.000	0.000
63	A	114	LEU	0	-0.051	-0.029	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	115	ARG	1	0.795	0.867	34.324	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	116	PHE	0	0.047	0.028	36.892	0.000	0.000	0.000	0.000	0.000	0.000
66	A	117	ILE	0	-0.013	-0.012	39.533	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	118	SER	0	-0.021	0.004	41.609	0.000	0.000	0.000	0.000	0.000	0.000
68	A	119	SER	0	0.032	-0.004	43.530	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	120	HIS	0	-0.002	0.000	45.415	0.001	0.001	0.000	0.000	0.000	0.000
70	A	121	ASP	-1	-0.836	-0.889	45.249	0.031	0.031	0.000	0.000	0.000	0.000
71	A	122	ASN	0	-0.022	-0.005	46.324	0.002	0.002	0.000	0.000	0.000	0.000
72	A	123	ILE	0	0.028	0.003	42.643	0.000	0.000	0.000	0.000	0.000	0.000
73	A	124	LEU	0	-0.111	-0.050	46.037	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	125	TRP	0	-0.011	-0.025	40.144	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	126	ASP	-1	-0.800	-0.914	41.191	0.045	0.045	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.804	-0.891	37.526	0.045	0.045	0.000	0.000	0.000	0.000
77	A	128	GLY	0	-0.009	0.000	41.207	0.000	0.000	0.000	0.000	0.000	0.000
78	A	129	ASN	0	-0.006	-0.018	36.426	0.003	0.003	0.000	0.000	0.000	0.000
79	A	130	ALA	0	-0.013	-0.013	37.164	0.005	0.005	0.000	0.000	0.000	0.000
80	A	131	SER	0	-0.010	-0.007	38.232	0.004	0.004	0.000	0.000	0.000	0.000
81	A	132	PHE	0	0.014	0.028	33.744	0.002	0.002	0.000	0.000	0.000	0.000
82	A	133	TYR	0	-0.006	-0.003	31.126	0.003	0.003	0.000	0.000	0.000	0.000
83	A	134	GLY	0	0.055	0.030	36.111	0.004	0.004	0.000	0.000	0.000	0.000
84	A	135	ILE	0	-0.074	-0.031	34.538	0.001	0.001	0.000	0.000	0.000	0.000
85	A	136	ALA	0	0.002	-0.002	38.848	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	137	GLN	0	0.050	0.021	41.950	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	138	GLN	0	0.012	-0.015	43.632	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	139	GLU	-1	-0.879	-0.956	39.177	0.059	0.059	0.000	0.000	0.000	0.000
89	A	140	LEU	0	0.048	0.028	37.903	0.002	0.002	0.000	0.000	0.000	0.000
90	A	141	ASN	0	-0.002	-0.014	40.170	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	142	LYS	1	0.840	0.926	39.964	-0.055	-0.055	0.000	0.000	0.000	0.000
92	A	143	LEU	0	0.013	-0.003	34.918	0.001	0.001	0.000	0.000	0.000	0.000
93	A	144	ILE	0	-0.015	0.019	37.184	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	145	ARG	1	0.783	0.856	38.940	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	146	ARG	1	0.826	0.905	34.511	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	147	VAL	0	0.001	0.023	32.810	0.001	0.001	0.000	0.000	0.000	0.000
97	A	148	ALA	0	-0.002	0.006	34.748	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.017	-0.016	31.078	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	150	SER	0	-0.021	-0.020	34.133	0.004	0.004	0.000	0.000	0.000	0.000
100	A	151	GLY	0	-0.028	-0.017	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	152	ASN	0	-0.009	0.005	27.853	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	153	TRP	0	-0.043	-0.043	25.467	0.005	0.005	0.000	0.000	0.000	0.000
103	A	154	HIS	0	-0.024	-0.016	27.262	0.006	0.006	0.000	0.000	0.000	0.000
104	A	155	LEU	0	-0.007	0.013	23.480	0.001	0.001	0.000	0.000	0.000	0.000
105	A	156	VAL	0	-0.030	-0.011	27.171	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	157	GLN	0	0.076	0.027	29.286	0.004	0.004	0.000	0.000	0.000	0.000
107	A	158	THR	0	-0.002	0.003	31.804	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	159	PRO	0	-0.052	-0.018	34.778	0.006	0.006	0.000	0.000	0.000	0.000
109	A	160	SER	0	0.038	0.022	35.698	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	161	GLU	-1	-0.981	-0.977	37.689	0.072	0.072	0.000	0.000	0.000	0.000
111	A	162	GLY	0	0.023	-0.014	37.124	0.001	0.001	0.000	0.000	0.000	0.000
112	A	163	LYS	1	0.906	0.974	28.550	-0.146	-0.146	0.000	0.000	0.000	0.000
113	A	164	SER	0	-0.020	-0.011	31.240	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	165	VAL	0	0.006	0.004	30.813	0.010	0.010	0.000	0.000	0.000	0.000
115	A	166	HIS	0	0.041	0.030	26.707	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	167	ILE	0	0.002	-0.010	28.187	0.001	0.001	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.010	0.034	22.896	0.000	0.000	0.000	0.000	0.000	0.000
118	A	169	MET	0	-0.010	-0.016	27.464	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	170	ARG	1	0.850	0.923	28.634	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	171	ARG	1	0.915	0.982	31.599	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	172	SER	0	-0.019	-0.029	34.660	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	173	SER	0	-0.020	-0.039	36.535	0.002	0.002	0.000	0.000	0.000	0.000
123	A	174	LEU	0	0.039	0.046	40.075	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	175	ILE	0	-0.065	-0.013	42.373	0.000	0.000	0.000	0.000	0.000	0.000
125	A	176	GLU	-1	-0.895	-0.950	45.039	0.003	0.003	0.000	0.000	0.000	0.000
126	A	177	ALA	0	-0.004	-0.011	48.071	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	178	GLY	0	0.074	0.058	48.655	0.000	0.000	0.000	0.000	0.000	0.000
128	A	179	THR	0	-0.070	-0.097	49.789	0.000	0.000	0.000	0.000	0.000	0.000
129	A	180	GLY	0	0.029	0.033	51.464	0.000	0.000	0.000	0.000	0.000	0.000
130	A	181	GLN	0	-0.051	-0.026	45.953	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	182	VAL	0	-0.060	-0.035	43.962	0.000	0.000	0.000	0.000	0.000	0.000
132	A	183	VAL	0	0.019	0.021	46.388	0.001	0.001	0.000	0.000	0.000	0.000
133	A	184	GLY	0	-0.003	-0.005	44.943	0.002	0.002	0.000	0.000	0.000	0.000
134	A	185	TYR	0	-0.056	-0.018	39.301	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.053	0.040	36.842	0.002	0.002	0.000	0.000	0.000	0.000
136	A	187	TYR	0	-0.028	-0.030	35.684	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	188	VAL	0	0.012	0.008	30.851	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	189	GLY	0	0.000	-0.015	30.572	0.001	0.001	0.000	0.000	0.000	0.000
139	A	190	ILE	0	-0.008	0.012	24.899	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	191	VAL	0	-0.040	-0.024	27.848	0.006	0.006	0.000	0.000	0.000	0.000
141	A	192	LEU	0	0.024	-0.005	22.791	0.006	0.006	0.000	0.000	0.000	0.000
142	A	193	ASN	0	-0.035	-0.019	25.134	0.013	0.013	0.000	0.000	0.000	0.000
143	A	194	ASP	-1	-0.875	-0.942	26.526	0.131	0.131	0.000	0.000	0.000	0.000
144	A	195	ASN	0	-0.013	0.010	24.314	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	196	PHE	0	-0.004	-0.023	22.541	0.012	0.012	0.000	0.000	0.000	0.000
146	A	197	ALA	0	0.023	0.011	22.228	0.011	0.011	0.000	0.000	0.000	0.000
147	A	198	LEU	0	0.009	0.007	20.169	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	199	LEU	0	0.009	-0.002	16.796	0.006	0.006	0.000	0.000	0.000	0.000
149	A	200	GLU	-1	-0.770	-0.858	17.284	0.235	0.235	0.000	0.000	0.000	0.000
150	A	201	ASN	0	-0.062	-0.027	17.761	0.007	0.007	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.046	0.026	13.315	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	203	ARG	1	0.794	0.876	13.361	-0.263	-0.263	0.000	0.000	0.000	0.000
153	A	204	SER	0	-0.045	-0.025	13.218	0.015	0.015	0.000	0.000	0.000	0.000
154	A	205	GLY	0	0.024	0.028	13.952	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	206	SER	0	-0.055	-0.044	9.075	-0.023	-0.023	0.000	0.000	0.000	0.000
156	A	207	ASN	0	-0.117	-0.063	9.200	0.085	0.085	0.000	0.000	0.000	0.000
157	A	208	SER	0	0.007	0.003	9.997	0.165	0.165	0.000	0.000	0.000	0.000
158	A	209	GLU	-1	-0.854	-0.940	11.116	0.563	0.563	0.000	0.000	0.000	0.000
159	A	210	ASN	0	-0.045	-0.040	13.403	-0.134	-0.134	0.000	0.000	0.000	0.000
160	A	211	LEU	0	-0.004	0.009	11.715	0.097	0.097	0.000	0.000	0.000	0.000
161	A	212	VAL	0	0.003	0.006	15.366	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	213	LEU	0	-0.004	0.022	17.212	0.032	0.032	0.000	0.000	0.000	0.000
163	A	214	ALA	0	0.018	-0.001	19.201	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.007	0.003	20.880	0.006	0.006	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.943	-0.974	22.112	0.194	0.194	0.000	0.000	0.000	0.000
166	A	217	THR	0	0.066	0.037	21.693	0.028	0.028	0.000	0.000	0.000	0.000
167	A	218	THR	0	-0.063	-0.030	23.795	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	219	PRO	0	-0.016	-0.011	22.889	0.005	0.005	0.000	0.000	0.000	0.000
169	A	220	LEU	0	-0.100	-0.050	22.997	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	221	VAL	0	0.059	0.026	21.199	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	222	SER	0	0.016	0.004	20.272	0.037	0.037	0.000	0.000	0.000	0.000
172	A	223	THR	0	0.043	0.022	17.894	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	224	LEU	0	-0.098	-0.042	18.324	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	225	LYS	1	0.861	0.931	19.482	-0.290	-0.290	0.000	0.000	0.000	0.000
175	A	226	GLY	0	-0.015	-0.013	23.644	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	227	ASN	0	-0.060	-0.030	24.069	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	228	GLU	-1	-0.758	-0.860	19.537	0.279	0.279	0.000	0.000	0.000	0.000
178	A	229	PRO	0	-0.037	-0.023	19.857	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	230	TYR	0	0.013	0.032	16.334	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	231	SER	0	0.047	0.019	20.755	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	232	LEU	0	0.049	0.008	21.063	0.024	0.024	0.000	0.000	0.000	0.000
182	A	233	ASP	-1	-0.918	-0.960	21.376	0.247	0.247	0.000	0.000	0.000	0.000
183	A	234	TYR	0	0.009	0.005	15.464	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	235	VAL	0	0.025	0.003	15.946	0.025	0.025	0.000	0.000	0.000	0.000
185	A	236	VAL	0	-0.017	0.022	17.349	0.035	0.035	0.000	0.000	0.000	0.000
186	A	237	HIS	0	-0.078	-0.028	19.512	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.049	-0.043	15.803	0.013	0.013	0.000	0.000	0.000	0.000
188	A	239	ALA	0	-0.041	-0.020	15.686	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	240	LYS	1	0.932	0.951	8.478	-1.083	-1.083	0.000	0.000	0.000	0.000
190	A	241	ASP	-1	-0.893	-0.941	6.641	1.991	1.991	0.000	0.000	0.000	0.000
191	A	242	ALA	0	-0.016	0.011	8.969	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	243	MET	0	0.013	-0.017	6.241	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	244	ARG	1	0.761	0.850	9.777	-0.486	-0.486	0.000	0.000	0.000	0.000
194	A	245	ASP	-1	-0.809	-0.865	13.228	0.414	0.414	0.000	0.000	0.000	0.000
195	A	246	SER	0	-0.035	-0.019	13.330	0.040	0.040	0.000	0.000	0.000	0.000
196	A	247	PHE	0	0.014	-0.008	13.304	0.031	0.031	0.000	0.000	0.000	0.000
197	A	248	ILE	0	-0.004	0.024	7.244	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	249	VAL	0	0.054	0.026	10.497	0.072	0.072	0.000	0.000	0.000	0.000
199	A	250	GLY	0	0.023	0.023	8.501	0.016	0.016	0.000	0.000	0.000	0.000
200	A	251	GLN	0	0.009	-0.015	9.282	-0.156	-0.156	0.000	0.000	0.000	0.000
201	A	252	THR	0	0.034	0.059	10.270	0.164	0.164	0.000	0.000	0.000	0.000
202	A	253	PHE	0	-0.042	-0.004	12.162	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	254	LEU	0	0.017	0.016	14.659	0.001	0.001	0.000	0.000	0.000	0.000
204	A	255	GLU	-1	-0.938	-0.937	15.499	0.113	0.113	0.000	0.000	0.000	0.000
205	A	256	VAL	0	0.014	-0.008	18.035	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.853	-0.906	21.421	0.026	0.026	0.000	0.000	0.000	0.000
207	A	258	SER	0	-0.047	-0.030	18.859	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	259	VAL	0	-0.009	0.014	19.929	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	260	PRO	0	0.014	0.007	18.616	0.014	0.014	0.000	0.000	0.000	0.000
210	A	261	THR	0	-0.033	-0.045	19.101	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	262	TYR	0	-0.028	-0.052	19.570	0.019	0.019	0.000	0.000	0.000	0.000
212	A	263	LEU	0	-0.028	-0.008	19.710	0.010	0.010	0.000	0.000	0.000	0.000
213	A	264	CYS	0	-0.030	0.002	16.118	0.044	0.044	0.000	0.000	0.000	0.000
214	A	265	VAL	0	0.036	0.001	13.004	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	266	TYR	0	0.017	-0.002	13.192	0.092	0.092	0.000	0.000	0.000	0.000
216	A	267	SER	0	0.004	-0.010	8.385	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	268	ILE	0	-0.014	-0.004	10.871	0.111	0.111	0.000	0.000	0.000	0.000
218	A	269	GLN	0	0.015	0.001	7.851	0.000	0.000	0.000	0.000	0.000	0.000
219	A	270	THR	0	-0.044	-0.018	10.668	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	271	ASN	0	-0.021	-0.005	10.589	0.150	0.150	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:THR)