FMO DATABASE

FMODB ID: R8LG8

Calculation Name: 3D8H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D8H

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CXZ9

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:

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2967110.991155
FMO2-HF: Nuclear repulsion	2875517.398774
FMO2-HF: Total energy	-91593.592382
FMO2-MP2: Total energy	-91860.45753

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:20:THR)

Summations of interaction energy for fragment #1(A:20: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.
-25.59	-26.066	21.375	-10.097	-10.803	-0.083

Interaction energy analysis for fragmet #1(A:20:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.077 / q_NPA : -0.048

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	22	LYS	1	0.930	0.955	3.780	-2.180	-0.274	-0.010	-1.061	-0.836	0.005
4	A	23	LEU	0	-0.019	0.006	6.543	-0.071	-0.071	0.000	0.000	0.000	0.000
5	A	24	THR	0	-0.004	-0.003	9.779	0.034	0.034	0.000	0.000	0.000	0.000
6	A	25	LEU	0	0.008	0.003	13.067	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	26	ILE	0	0.027	0.016	15.998	0.014	0.014	0.000	0.000	0.000	0.000
8	A	27	ARG	1	0.897	0.955	19.641	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	28	HIS	0	0.033	0.000	22.822	0.002	0.002	0.000	0.000	0.000	0.000
10	A	29	GLY	0	0.075	0.035	26.114	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	30	GLU	-1	-0.839	-0.855	28.734	0.029	0.029	0.000	0.000	0.000	0.000
12	A	31	SER	0	0.026	-0.006	31.907	0.001	0.001	0.000	0.000	0.000	0.000
13	A	32	GLU	-1	-0.783	-0.880	33.999	0.026	0.026	0.000	0.000	0.000	0.000
14	A	33	TRP	0	0.038	0.014	36.831	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	34	ASN	0	-0.057	-0.021	32.091	0.000	0.000	0.000	0.000	0.000	0.000
16	A	35	LYS	1	0.864	0.913	35.693	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	36	GLU	-1	-0.833	-0.896	38.624	0.016	0.016	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.071	-0.037	38.236	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	38	ARG	1	0.835	0.903	38.889	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	39	PHE	0	-0.025	-0.015	35.834	0.001	0.001	0.000	0.000	0.000	0.000
21	A	40	THR	0	0.008	0.013	33.716	0.001	0.001	0.000	0.000	0.000	0.000
22	A	41	GLY	0	-0.001	0.003	32.115	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	42	TRP	0	-0.002	-0.022	29.464	0.004	0.004	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.022	0.024	33.094	0.001	0.001	0.000	0.000	0.000	0.000
25	A	44	ASP	-1	-0.732	-0.835	33.863	0.031	0.031	0.000	0.000	0.000	0.000
26	A	45	VAL	0	-0.063	-0.026	34.520	0.001	0.001	0.000	0.000	0.000	0.000
27	A	46	SER	0	-0.006	-0.033	34.150	0.003	0.003	0.000	0.000	0.000	0.000
28	A	47	LEU	0	-0.071	-0.029	29.547	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	48	SER	0	-0.028	-0.045	33.699	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	49	GLU	-1	-0.882	-0.956	34.965	0.037	0.037	0.000	0.000	0.000	0.000
31	A	50	GLN	0	-0.045	-0.017	32.516	0.002	0.002	0.000	0.000	0.000	0.000
32	A	51	GLY	0	0.026	0.018	31.275	0.004	0.004	0.000	0.000	0.000	0.000
33	A	52	VAL	0	0.000	-0.012	30.318	0.005	0.005	0.000	0.000	0.000	0.000
34	A	53	SER	0	-0.040	-0.034	30.925	0.005	0.005	0.000	0.000	0.000	0.000
35	A	54	GLU	-1	-0.777	-0.888	28.252	0.056	0.056	0.000	0.000	0.000	0.000
36	A	55	ALA	0	0.014	0.000	26.389	0.008	0.008	0.000	0.000	0.000	0.000
37	A	56	ILE	0	-0.045	-0.018	26.489	0.008	0.008	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.816	-0.908	27.358	0.093	0.093	0.000	0.000	0.000	0.000
39	A	58	ALA	0	-0.014	0.010	22.965	0.010	0.010	0.000	0.000	0.000	0.000
40	A	59	GLY	0	0.008	-0.005	22.533	0.016	0.016	0.000	0.000	0.000	0.000
41	A	60	ARG	1	0.771	0.865	23.417	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	61	MET	0	0.013	0.022	20.655	0.017	0.017	0.000	0.000	0.000	0.000
43	A	62	LEU	0	-0.023	-0.024	17.302	0.022	0.022	0.000	0.000	0.000	0.000
44	A	63	LEU	0	-0.010	-0.001	19.536	0.023	0.023	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.887	-0.923	21.747	0.175	0.175	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.771	0.871	17.001	-0.190	-0.190	0.000	0.000	0.000	0.000
47	A	66	GLY	0	0.011	0.014	16.983	0.044	0.044	0.000	0.000	0.000	0.000
48	A	67	PHE	0	-0.063	-0.034	12.549	0.035	0.035	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.863	0.921	16.078	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	69	PHE	0	-0.008	0.001	14.058	0.026	0.026	0.000	0.000	0.000	0.000
51	A	70	ASP	-1	-0.784	-0.885	14.694	0.175	0.175	0.000	0.000	0.000	0.000
52	A	71	VAL	0	-0.040	-0.031	15.938	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	72	VAL	0	-0.013	-0.005	17.450	0.015	0.015	0.000	0.000	0.000	0.000
54	A	73	TYR	0	-0.004	-0.002	15.337	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	74	THR	0	-0.012	-0.025	19.902	0.000	0.000	0.000	0.000	0.000	0.000
56	A	75	SER	0	-0.030	-0.019	22.935	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	76	VAL	0	-0.012	-0.019	25.726	0.003	0.003	0.000	0.000	0.000	0.000
58	A	77	LEU	0	-0.022	-0.001	28.892	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	78	LYS	1	0.883	0.907	29.692	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.790	0.901	29.627	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	80	ALA	0	0.006	0.012	25.389	0.004	0.004	0.000	0.000	0.000	0.000
62	A	81	ILE	0	0.031	0.030	26.181	0.007	0.007	0.000	0.000	0.000	0.000
63	A	82	MET	0	0.029	0.021	27.914	0.006	0.006	0.000	0.000	0.000	0.000
64	A	83	THR	0	0.014	-0.005	24.367	0.003	0.003	0.000	0.000	0.000	0.000
65	A	84	THR	0	0.011	0.006	23.006	0.009	0.009	0.000	0.000	0.000	0.000
66	A	85	TRP	0	-0.018	-0.017	24.905	0.005	0.005	0.000	0.000	0.000	0.000
67	A	86	THR	0	-0.030	-0.019	27.811	0.002	0.002	0.000	0.000	0.000	0.000
68	A	87	VAL	0	0.005	-0.003	21.390	0.004	0.004	0.000	0.000	0.000	0.000
69	A	88	LEU	0	-0.005	-0.011	21.633	0.009	0.009	0.000	0.000	0.000	0.000
70	A	89	LYS	1	0.846	0.920	24.759	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	90	GLU	-1	-0.786	-0.867	26.330	0.083	0.083	0.000	0.000	0.000	0.000
72	A	91	LEU	0	0.005	0.013	20.319	0.004	0.004	0.000	0.000	0.000	0.000
73	A	92	GLY	0	-0.006	0.003	23.849	0.006	0.006	0.000	0.000	0.000	0.000
74	A	93	ASN	0	-0.042	-0.033	20.323	0.005	0.005	0.000	0.000	0.000	0.000
75	A	94	ILE	0	0.033	0.012	24.237	0.000	0.000	0.000	0.000	0.000	0.000
76	A	95	ASN	0	-0.038	-0.015	25.375	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	96	CYS	0	-0.065	-0.005	19.991	0.000	0.000	0.000	0.000	0.000	0.000
78	A	97	PRO	0	0.013	0.007	21.212	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	98	ILE	0	0.015	0.007	21.825	0.008	0.008	0.000	0.000	0.000	0.000
80	A	99	ILE	0	-0.022	-0.007	19.971	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	100	ASN	0	0.029	0.007	22.788	0.005	0.005	0.000	0.000	0.000	0.000
82	A	101	HIS	0	0.001	-0.005	23.595	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	102	TRP	0	0.095	0.035	25.421	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	103	ARG	1	0.873	0.946	22.955	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	104	LEU	0	0.037	0.029	19.262	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	105	ASN	0	0.055	0.020	23.364	0.006	0.006	0.000	0.000	0.000	0.000
87	A	106	GLU	-1	-0.754	-0.861	26.011	0.010	0.010	0.000	0.000	0.000	0.000
88	A	107	ARG	1	0.835	0.914	27.839	0.007	0.007	0.000	0.000	0.000	0.000
89	A	108	HIS	0	0.004	0.010	29.101	0.002	0.002	0.000	0.000	0.000	0.000
90	A	109	TYR	0	0.004	-0.037	30.911	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	110	GLY	0	0.062	0.027	35.242	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	111	ALA	0	-0.037	-0.023	38.047	0.002	0.002	0.000	0.000	0.000	0.000
93	A	112	LEU	0	-0.013	0.001	37.573	0.001	0.001	0.000	0.000	0.000	0.000
94	A	113	GLN	0	0.033	0.023	35.082	0.002	0.002	0.000	0.000	0.000	0.000
95	A	114	GLY	0	0.078	0.035	39.203	0.000	0.000	0.000	0.000	0.000	0.000
96	A	115	LEU	0	-0.066	-0.002	41.318	0.000	0.000	0.000	0.000	0.000	0.000
97	A	116	ASN	0	0.052	0.008	41.278	0.001	0.001	0.000	0.000	0.000	0.000
98	A	117	LYS	1	0.874	0.932	40.073	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	118	SER	0	0.008	-0.004	42.196	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	119	GLU	-1	-0.784	-0.870	45.297	0.008	0.008	0.000	0.000	0.000	0.000
101	A	120	THR	0	-0.019	-0.027	40.965	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	121	ALA	0	-0.021	-0.015	44.295	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	122	SER	0	-0.004	0.009	46.007	0.000	0.000	0.000	0.000	0.000	0.000
104	A	123	LYS	1	0.834	0.924	47.139	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	124	PHE	0	0.004	0.000	44.079	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.062	0.037	46.336	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.838	-0.927	43.891	0.001	0.001	0.000	0.000	0.000	0.000
108	A	127	ASP	-1	-0.839	-0.923	42.240	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	128	GLN	0	0.025	0.013	40.946	0.000	0.000	0.000	0.000	0.000	0.000
110	A	129	VAL	0	0.008	0.004	39.595	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	130	LYS	1	0.833	0.911	37.969	0.007	0.007	0.000	0.000	0.000	0.000
112	A	131	ILE	0	0.037	0.018	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	132	TRP	0	0.017	0.022	35.200	0.000	0.000	0.000	0.000	0.000	0.000
114	A	133	ARG	1	0.892	0.959	33.513	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	134	ARG	1	0.915	0.951	31.635	0.009	0.009	0.000	0.000	0.000	0.000
116	A	135	SER	0	0.006	0.023	31.433	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	136	PHE	0	0.040	0.015	23.849	0.002	0.002	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.870	-0.964	29.081	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	138	VAL	0	0.029	0.017	31.558	0.002	0.002	0.000	0.000	0.000	0.000
120	A	139	PRO	0	-0.016	-0.001	34.215	0.002	0.002	0.000	0.000	0.000	0.000
121	A	140	PRO	0	-0.008	-0.008	34.844	0.000	0.000	0.000	0.000	0.000	0.000
122	A	141	PRO	0	-0.001	0.021	37.942	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	142	VAL	0	0.000	0.000	39.445	0.001	0.001	0.000	0.000	0.000	0.000
124	A	143	LEU	0	-0.037	0.003	39.060	0.000	0.000	0.000	0.000	0.000	0.000
125	A	144	GLU	-1	-0.859	-0.907	42.048	0.000	0.000	0.000	0.000	0.000	0.000
126	A	145	LYS	1	0.907	0.936	41.198	0.001	0.001	0.000	0.000	0.000	0.000
127	A	146	SER	0	-0.021	-0.023	44.701	0.001	0.001	0.000	0.000	0.000	0.000
128	A	147	ASP	-1	-0.786	-0.859	44.281	0.006	0.006	0.000	0.000	0.000	0.000
129	A	148	PRO	0	0.040	0.000	44.325	0.000	0.000	0.000	0.000	0.000	0.000
130	A	149	ARG	1	0.751	0.835	40.514	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	150	TRP	0	-0.022	-0.002	37.943	0.000	0.000	0.000	0.000	0.000	0.000
132	A	151	PRO	0	0.048	0.015	35.492	0.001	0.001	0.000	0.000	0.000	0.000
133	A	152	GLY	0	-0.031	-0.017	37.776	0.001	0.001	0.000	0.000	0.000	0.000
134	A	153	ASN	0	-0.055	-0.015	39.632	0.000	0.000	0.000	0.000	0.000	0.000
135	A	154	GLU	-1	-0.913	-0.953	37.119	0.017	0.017	0.000	0.000	0.000	0.000
136	A	155	LEU	0	-0.022	-0.032	38.729	0.000	0.000	0.000	0.000	0.000	0.000
137	A	156	ILE	0	0.000	0.004	33.259	0.001	0.001	0.000	0.000	0.000	0.000
138	A	157	TYR	0	0.022	-0.003	31.253	0.002	0.002	0.000	0.000	0.000	0.000
139	A	158	LYS	1	0.949	0.976	35.334	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	159	GLY	0	-0.009	0.000	35.939	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	160	ILE	0	-0.030	0.005	31.294	0.001	0.001	0.000	0.000	0.000	0.000
142	A	161	CYS	0	0.008	-0.002	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	162	PRO	0	0.055	0.011	34.302	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	163	SER	0	-0.009	0.001	34.338	0.000	0.000	0.000	0.000	0.000	0.000
145	A	164	CYS	0	-0.053	-0.022	30.513	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	165	LEU	0	-0.022	0.008	31.469	0.001	0.001	0.000	0.000	0.000	0.000
147	A	166	PRO	0	0.015	0.014	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	167	THR	0	-0.001	-0.007	34.353	0.001	0.001	0.000	0.000	0.000	0.000
149	A	168	THR	0	-0.005	-0.042	35.560	0.001	0.001	0.000	0.000	0.000	0.000
150	A	169	GLU	-1	-0.715	-0.807	29.017	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	170	CYS	0	-0.103	-0.016	30.889	0.000	0.000	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.011	-0.015	23.765	0.001	0.001	0.000	0.000	0.000	0.000
153	A	172	LYS	1	0.881	0.912	25.664	0.029	0.029	0.000	0.000	0.000	0.000
154	A	173	ASP	-1	-0.738	-0.852	25.834	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	174	THR	0	-0.053	-0.044	24.172	0.002	0.002	0.000	0.000	0.000	0.000
156	A	175	VAL	0	0.006	-0.001	20.615	0.003	0.003	0.000	0.000	0.000	0.000
157	A	176	GLU	-1	-0.848	-0.908	21.771	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	177	ARG	1	0.648	0.782	23.568	0.000	0.000	0.000	0.000	0.000	0.000
159	A	178	VAL	0	-0.001	0.004	18.832	0.007	0.007	0.000	0.000	0.000	0.000
160	A	179	LYS	1	0.902	0.961	17.695	0.071	0.071	0.000	0.000	0.000	0.000
161	A	180	PRO	0	0.043	0.024	17.778	0.005	0.005	0.000	0.000	0.000	0.000
162	A	181	TYR	0	-0.004	-0.008	19.000	0.012	0.012	0.000	0.000	0.000	0.000
163	A	182	PHE	0	0.036	0.006	9.742	0.010	0.010	0.000	0.000	0.000	0.000
164	A	183	GLU	-1	-0.865	-0.952	14.373	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.869	-0.933	15.133	0.043	0.043	0.000	0.000	0.000	0.000
166	A	185	VAL	0	-0.080	-0.040	16.890	0.007	0.007	0.000	0.000	0.000	0.000
167	A	186	ILE	0	-0.041	-0.003	12.773	0.012	0.012	0.000	0.000	0.000	0.000
168	A	187	ALA	0	0.020	0.013	10.823	0.035	0.035	0.000	0.000	0.000	0.000
169	A	188	PRO	0	0.024	0.010	10.623	0.087	0.087	0.000	0.000	0.000	0.000
170	A	189	SER	0	-0.026	-0.016	12.359	0.014	0.014	0.000	0.000	0.000	0.000
171	A	190	ILE	0	0.003	0.015	6.810	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	191	MET	0	0.035	0.020	7.428	0.011	0.011	0.000	0.000	0.000	0.000
173	A	192	SER	0	-0.096	-0.047	8.485	-0.089	-0.089	0.000	0.000	0.000	0.000
174	A	193	GLY	0	0.016	0.002	8.342	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	194	LYS	1	0.859	0.944	9.386	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	195	SER	0	-0.014	-0.015	10.799	0.054	0.054	0.000	0.000	0.000	0.000
177	A	196	VAL	0	-0.009	-0.014	11.919	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	197	LEU	0	-0.014	0.001	13.145	0.017	0.017	0.000	0.000	0.000	0.000
179	A	198	VAL	0	-0.015	-0.013	14.994	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	199	SER	0	-0.008	-0.005	17.621	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	200	ALA	0	0.029	0.009	21.041	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	201	HIS	0	-0.019	0.015	22.950	0.003	0.003	0.000	0.000	0.000	0.000
183	A	202	GLY	0	-0.010	0.000	22.942	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	203	ASN	0	-0.066	-0.069	23.265	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	204	SER	0	0.023	0.006	21.969	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.012	0.010	17.810	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	206	ARG	1	0.853	0.915	18.185	0.007	0.007	0.000	0.000	0.000	0.000
188	A	207	ALA	0	0.018	0.010	19.405	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	208	LEU	0	0.014	0.008	14.895	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	209	LEU	0	0.011	0.009	14.282	-0.027	-0.027	0.000	0.000	0.000	0.000
191	A	210	TYR	0	0.026	-0.002	15.321	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	211	LEU	0	-0.018	0.000	15.097	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	212	LEU	0	0.026	0.014	10.067	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	213	GLU	-1	-0.750	-0.856	10.718	-0.262	-0.262	0.000	0.000	0.000	0.000
195	A	214	GLY	0	-0.039	-0.022	13.012	-0.050	-0.050	0.000	0.000	0.000	0.000
196	A	215	MET	0	-0.098	-0.014	15.632	0.015	0.015	0.000	0.000	0.000	0.000
197	A	216	THR	0	0.056	0.004	18.852	0.012	0.012	0.000	0.000	0.000	0.000
198	A	217	PRO	0	-0.029	-0.040	22.419	0.004	0.004	0.000	0.000	0.000	0.000
199	A	218	GLU	-1	-0.909	-0.949	25.003	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	219	GLN	0	0.112	0.075	19.992	0.001	0.001	0.000	0.000	0.000	0.000
201	A	220	ILE	0	-0.003	-0.002	19.641	0.008	0.008	0.000	0.000	0.000	0.000
202	A	221	LEU	0	-0.101	-0.040	22.684	0.012	0.012	0.000	0.000	0.000	0.000
203	A	222	GLU	-1	-0.932	-0.953	24.117	-0.041	-0.041	0.000	0.000	0.000	0.000
204	A	223	VAL	0	-0.050	-0.007	19.480	0.008	0.008	0.000	0.000	0.000	0.000
205	A	224	ASN	0	-0.016	-0.021	22.554	0.004	0.004	0.000	0.000	0.000	0.000
206	A	225	ILE	0	0.004	0.004	19.151	0.001	0.001	0.000	0.000	0.000	0.000
207	A	226	PRO	0	0.010	0.011	21.541	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	227	THR	0	-0.010	-0.012	23.386	0.004	0.004	0.000	0.000	0.000	0.000
209	A	228	ALA	0	-0.010	0.004	24.060	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	CYS	0	-0.029	0.002	21.366	0.013	0.013	0.000	0.000	0.000	0.000
211	A	230	PRO	0	0.013	0.009	17.607	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	231	LEU	0	-0.014	-0.010	14.262	0.007	0.007	0.000	0.000	0.000	0.000
213	A	232	VAL	0	-0.001	0.003	9.503	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	233	LEU	0	0.000	-0.007	8.911	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	234	GLU	-1	-0.782	-0.863	4.409	1.646	1.787	-0.001	-0.009	-0.130	0.000
216	A	235	LEU	0	-0.010	-0.006	3.281	-0.664	0.365	0.006	-0.430	-0.606	0.000
217	A	236	ASP	-1	-0.829	-0.913	1.857	-19.571	-26.907	18.887	-6.707	-4.844	-0.074
218	A	237	ASP	-1	-0.884	-0.946	2.711	-2.860	0.451	2.474	-1.857	-3.928	-0.015
219	A	238	TYR	0	-0.062	-0.040	3.833	-0.745	-0.512	0.021	-0.015	-0.239	0.001
220	A	239	LEU	0	-0.050	-0.027	5.120	-0.329	-0.232	-0.001	-0.006	-0.089	0.000
221	A	240	LYS	1	0.839	0.927	6.347	0.400	0.400	0.000	0.000	0.000	0.000
222	A	241	VAL	0	-0.025	-0.021	6.072	-0.702	-0.702	0.000	0.000	0.000	0.000
223	A	242	THR	0	0.010	0.019	4.049	0.348	0.491	-0.001	-0.012	-0.131	0.000
224	A	243	LYS	1	0.827	0.894	6.957	-0.699	-0.699	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.816	0.888	8.450	0.116	0.116	0.000	0.000	0.000	0.000
226	A	245	TYR	0	-0.072	-0.059	9.391	-0.089	-0.089	0.000	0.000	0.000	0.000
227	A	246	TYR	0	0.040	0.014	14.096	0.012	0.012	0.000	0.000	0.000	0.000
228	A	247	LEU	0	-0.040	-0.009	14.876	0.017	0.017	0.000	0.000	0.000	0.000
229	A	248	ILE	0	0.001	-0.002	18.273	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:THR)