FMO DATABASE

FMODB ID: LZ899

Calculation Name: 2BGK-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2BGK

Chain ID: A

ChEMBL ID:
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UniProt ID: Q94KL8

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:

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3236903.987548
FMO2-HF: Nuclear repulsion	3138109.762744
FMO2-HF: Total energy	-98794.224805
FMO2-MP2: Total energy	-99083.664619

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:11:THR)

Summations of interaction energy for fragment #1(A:11: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.
-3.603	0.118	0.119	-1.405	-2.434	0

Interaction energy analysis for fragmet #1(A:11:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.008

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	13	ARG	1	0.891	0.944	3.464	-3.439	-0.388	0.114	-1.248	-1.917	0.001
4	A	14	LEU	0	-0.013	-0.003	4.105	-0.043	0.169	0.002	-0.023	-0.191	0.000
5	A	15	GLN	0	0.036	0.017	6.089	0.145	0.145	0.000	0.000	0.000	0.000
6	A	16	ASP	-1	-0.892	-0.942	7.759	0.099	0.099	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.802	0.921	8.975	-0.206	-0.206	0.000	0.000	0.000	0.000
8	A	18	VAL	0	0.001	0.004	12.347	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	19	ALA	0	-0.014	-0.012	14.735	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	20	ILE	0	0.017	0.013	16.783	0.002	0.002	0.000	0.000	0.000	0.000
11	A	21	ILE	0	-0.032	-0.013	15.325	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	22	THR	0	0.007	-0.001	19.928	0.002	0.002	0.000	0.000	0.000	0.000
13	A	23	GLY	0	0.030	0.020	22.680	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	24	GLY	0	-0.035	-0.024	21.438	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.001	0.000	21.701	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.018	0.023	23.591	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	27	GLY	0	0.037	0.009	20.829	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	28	ILE	0	0.051	0.025	18.191	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	29	GLY	0	0.034	0.037	17.334	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	30	GLU	-1	-0.771	-0.875	17.312	-0.104	-0.104	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.028	-0.037	14.575	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	32	THR	0	0.004	-0.017	13.071	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.002	0.007	12.704	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.800	0.886	12.544	0.118	0.118	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.092	-0.021	7.520	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.046	-0.004	8.095	-0.188	-0.188	0.000	0.000	0.000	0.000
27	A	37	VAL	0	-0.005	0.010	9.470	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	38	ARG	1	0.905	0.964	5.611	1.027	1.027	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.079	-0.056	3.635	-0.975	-0.517	0.003	-0.134	-0.326	-0.001
30	A	40	GLY	0	0.104	0.041	5.958	0.446	0.446	0.000	0.000	0.000	0.000
31	A	41	ALA	0	-0.018	0.007	8.258	0.116	0.116	0.000	0.000	0.000	0.000
32	A	42	LYS	1	0.806	0.912	11.220	-0.219	-0.219	0.000	0.000	0.000	0.000
33	A	43	VAL	0	0.000	-0.008	14.122	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.000	-0.002	17.059	0.007	0.007	0.000	0.000	0.000	0.000
35	A	45	ILE	0	-0.017	0.006	18.726	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.020	0.002	21.510	0.008	0.008	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.805	-0.916	24.937	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.031	0.027	27.431	0.004	0.004	0.000	0.000	0.000	0.000
39	A	49	ALA	0	-0.034	-0.007	28.771	0.002	0.002	0.000	0.000	0.000	0.000
40	A	50	ASP	-1	-0.835	-0.942	29.122	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	51	ASP	-1	-0.805	-0.886	29.073	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	52	HIS	0	0.023	-0.004	28.789	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.050	0.023	25.112	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	54	GLN	0	-0.085	-0.038	24.139	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	55	LYS	1	0.793	0.885	24.944	0.019	0.019	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.009	0.012	20.717	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	57	CYS	0	0.002	-0.001	20.440	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.081	-0.031	20.385	0.006	0.006	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.044	-0.028	20.190	0.002	0.002	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.071	-0.025	14.684	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	61	GLY	0	0.027	0.006	15.132	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.028	-0.027	16.688	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.031	-0.008	18.585	0.003	0.003	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.872	-0.905	17.439	0.126	0.126	0.000	0.000	0.000	0.000
55	A	65	VAL	0	-0.045	-0.023	13.722	0.015	0.015	0.000	0.000	0.000	0.000
56	A	66	ILE	0	-0.002	0.001	16.060	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	67	SER	0	-0.043	-0.019	18.153	0.011	0.011	0.000	0.000	0.000	0.000
58	A	68	PHE	0	0.016	0.006	21.604	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.016	-0.002	24.340	0.006	0.006	0.000	0.000	0.000	0.000
60	A	70	HIS	0	0.034	0.026	27.424	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	71	CYS	0	-0.083	-0.056	28.221	0.003	0.003	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.834	-0.900	29.997	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	73	VAL	0	0.004	-0.022	28.152	0.002	0.002	0.000	0.000	0.000	0.000
64	A	74	THR	0	-0.031	-0.029	31.321	0.002	0.002	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.798	0.890	34.477	0.001	0.001	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.741	-0.843	34.257	0.007	0.007	0.000	0.000	0.000	0.000
67	A	77	GLU	-1	-0.862	-0.941	34.191	0.004	0.004	0.000	0.000	0.000	0.000
68	A	78	ASP	-1	-0.752	-0.849	32.316	0.001	0.001	0.000	0.000	0.000	0.000
69	A	79	VAL	0	0.030	0.014	28.521	0.001	0.001	0.000	0.000	0.000	0.000
70	A	80	ARG	1	0.818	0.913	29.147	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	81	ASN	0	-0.031	-0.026	30.032	0.004	0.004	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.028	0.035	24.224	0.003	0.003	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.004	0.005	24.931	0.003	0.003	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.801	-0.889	25.576	0.025	0.025	0.000	0.000	0.000	0.000
75	A	85	THR	0	-0.020	-0.020	26.430	0.005	0.005	0.000	0.000	0.000	0.000
76	A	86	THR	0	-0.031	-0.029	21.007	0.004	0.004	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.034	-0.004	22.637	0.009	0.009	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.038	-0.017	24.384	0.007	0.007	0.000	0.000	0.000	0.000
79	A	89	LYS	1	0.855	0.935	21.332	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	90	HIS	0	-0.008	-0.004	18.901	0.013	0.013	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.010	0.004	20.065	0.011	0.011	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.705	0.821	14.400	-0.145	-0.145	0.000	0.000	0.000	0.000
83	A	93	LEU	0	0.028	-0.005	18.865	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.806	-0.871	14.732	0.095	0.095	0.000	0.000	0.000	0.000
85	A	95	ILE	0	0.003	-0.004	12.114	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	96	MET	0	-0.011	0.004	16.837	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	97	PHE	0	0.004	0.005	17.768	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	98	GLY	0	0.058	0.028	19.878	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	ASN	0	-0.034	-0.018	21.049	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	100	VAL	0	0.013	0.018	23.168	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.022	-0.013	26.713	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	VAL	0	-0.053	-0.021	29.003	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	103	LEU	0	0.058	0.022	30.798	0.001	0.001	0.000	0.000	0.000	0.000
94	A	104	SER	0	-0.043	-0.044	33.954	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	THR	0	-0.053	-0.052	37.676	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.046	-0.026	40.122	0.000	0.000	0.000	0.000	0.000	0.000
97	A	107	PRO	0	0.019	0.010	41.873	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	108	TYR	0	-0.011	-0.001	40.044	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	SER	0	0.044	0.038	42.986	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	ILE	0	0.019	-0.007	45.380	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	LEU	0	-0.056	-0.031	47.162	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	GLU	-1	-0.910	-0.970	47.171	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	113	ALA	0	0.000	0.006	43.944	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.059	0.050	44.343	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ASN	0	-0.008	-0.012	45.033	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	GLU	-1	-0.775	-0.884	45.146	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	117	ASP	-1	-0.713	-0.798	40.185	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	118	PHE	0	0.012	-0.004	40.442	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.822	0.884	40.495	0.006	0.006	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.851	0.928	35.813	0.017	0.017	0.000	0.000	0.000	0.000
111	A	121	VAL	0	-0.009	-0.005	34.992	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.014	-0.015	35.422	0.000	0.000	0.000	0.000	0.000	0.000
113	A	123	ASP	-1	-0.896	-0.951	36.223	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	124	ILE	0	0.025	0.003	32.004	0.000	0.000	0.000	0.000	0.000	0.000
115	A	125	ASN	0	-0.042	-0.021	31.207	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.020	-0.011	31.249	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	TYR	0	-0.003	0.013	33.186	0.002	0.002	0.000	0.000	0.000	0.000
118	A	128	GLY	0	0.070	0.028	32.100	0.001	0.001	0.000	0.000	0.000	0.000
119	A	129	ALA	0	-0.009	0.000	28.696	0.001	0.001	0.000	0.000	0.000	0.000
120	A	130	PHE	0	0.023	-0.002	29.013	0.002	0.002	0.000	0.000	0.000	0.000
121	A	131	LEU	0	-0.038	-0.008	30.749	0.002	0.002	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.012	-0.010	25.313	0.002	0.002	0.000	0.000	0.000	0.000
123	A	133	ALA	0	0.010	0.008	26.058	0.002	0.002	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.867	0.932	27.141	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	135	HIS	0	-0.006	-0.018	28.526	0.005	0.005	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.043	0.026	23.237	0.003	0.003	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.047	0.022	24.923	0.004	0.004	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.738	0.843	26.695	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	139	VAL	0	-0.022	-0.010	23.397	0.002	0.002	0.000	0.000	0.000	0.000
130	A	140	MET	0	-0.027	-0.001	19.495	0.003	0.003	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.028	0.024	23.578	0.003	0.003	0.000	0.000	0.000	0.000
132	A	142	PRO	0	-0.053	-0.027	26.313	0.001	0.001	0.000	0.000	0.000	0.000
133	A	143	ALA	0	0.003	-0.005	21.590	0.001	0.001	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.801	0.914	21.938	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.920	0.958	15.584	-0.085	-0.085	0.000	0.000	0.000	0.000
136	A	146	GLY	0	0.048	0.012	18.076	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	147	SER	0	-0.063	-0.028	16.052	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	148	ILE	0	0.014	0.010	18.006	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.006	-0.007	16.998	0.000	0.000	0.000	0.000	0.000	0.000
140	A	150	PHE	0	0.027	0.004	20.421	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	151	THR	0	-0.012	-0.026	21.649	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.017	0.023	23.085	0.003	0.003	0.000	0.000	0.000	0.000
143	A	153	SER	0	0.029	-0.012	25.876	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.052	0.037	26.384	0.003	0.003	0.000	0.000	0.000	0.000
145	A	155	SER	0	-0.035	-0.003	28.376	0.002	0.002	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.018	-0.020	28.036	0.002	0.002	0.000	0.000	0.000	0.000
147	A	157	PHE	0	-0.021	-0.012	27.347	0.002	0.002	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.049	-0.024	31.665	0.000	0.000	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.042	0.003	34.032	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.019	0.001	36.353	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.921	-0.946	37.367	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	162	GLY	0	0.018	0.013	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	163	VAL	0	-0.042	-0.030	33.930	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	SER	0	0.034	0.009	36.549	0.001	0.001	0.000	0.000	0.000	0.000
155	A	165	HIS	0	0.038	0.000	37.665	0.000	0.000	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.025	0.031	37.753	0.000	0.000	0.000	0.000	0.000	0.000
157	A	167	TYR	0	0.021	0.033	28.864	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	THR	0	-0.005	-0.006	33.759	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	169	ALA	0	0.003	0.009	34.625	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	THR	0	-0.032	-0.025	33.930	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	LYS	1	0.881	0.948	26.872	0.029	0.029	0.000	0.000	0.000	0.000
162	A	172	HIS	0	-0.055	-0.028	30.641	0.001	0.001	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.010	0.001	32.788	0.001	0.001	0.000	0.000	0.000	0.000
164	A	174	VAL	0	0.010	0.013	27.147	0.001	0.001	0.000	0.000	0.000	0.000
165	A	175	LEU	0	0.032	0.034	27.771	0.001	0.001	0.000	0.000	0.000	0.000
166	A	176	GLY	0	0.013	0.014	29.647	0.002	0.002	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.004	0.008	29.522	0.002	0.002	0.000	0.000	0.000	0.000
168	A	178	THR	0	-0.022	-0.020	24.796	0.001	0.001	0.000	0.000	0.000	0.000
169	A	179	THR	0	-0.017	-0.018	27.194	0.002	0.002	0.000	0.000	0.000	0.000
170	A	180	SER	0	-0.047	-0.036	29.455	0.002	0.002	0.000	0.000	0.000	0.000
171	A	181	LEU	0	0.017	-0.002	27.397	0.001	0.001	0.000	0.000	0.000	0.000
172	A	182	CYS	0	0.009	0.041	25.774	0.003	0.003	0.000	0.000	0.000	0.000
173	A	183	THR	0	-0.085	-0.046	26.783	0.001	0.001	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.893	-0.916	29.930	0.010	0.010	0.000	0.000	0.000	0.000
175	A	185	LEU	0	-0.016	-0.026	25.456	0.001	0.001	0.000	0.000	0.000	0.000
176	A	186	GLY	0	0.050	0.030	24.504	0.003	0.003	0.000	0.000	0.000	0.000
177	A	187	GLU	-1	-0.944	-0.958	25.364	0.014	0.014	0.000	0.000	0.000	0.000
178	A	188	TYR	0	-0.135	-0.090	25.549	0.002	0.002	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.001	0.000	22.139	0.003	0.003	0.000	0.000	0.000	0.000
180	A	190	ILE	0	-0.100	-0.035	20.470	0.004	0.004	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.848	0.922	13.662	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	192	VAL	0	0.005	0.000	20.730	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	193	ASN	0	-0.022	-0.018	18.934	0.000	0.000	0.000	0.000	0.000	0.000
184	A	194	CYS	0	-0.020	0.006	21.898	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	195	VAL	0	0.033	0.032	17.653	0.001	0.001	0.000	0.000	0.000	0.000
186	A	196	SER	0	-0.021	-0.053	21.065	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	197	PRO	0	-0.008	0.002	21.072	0.001	0.001	0.000	0.000	0.000	0.000
188	A	198	TYR	0	-0.025	-0.011	23.317	0.006	0.006	0.000	0.000	0.000	0.000
189	A	199	ILE	0	-0.009	-0.015	25.042	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	200	VAL	0	-0.009	-0.002	20.850	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.006	-0.005	22.615	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	202	SER	0	0.015	0.014	24.521	0.006	0.006	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.008	0.011	26.540	0.003	0.003	0.000	0.000	0.000	0.000
194	A	204	LEU	0	0.027	0.016	29.565	0.001	0.001	0.000	0.000	0.000	0.000
195	A	205	LEU	0	0.024	0.010	32.195	0.001	0.001	0.000	0.000	0.000	0.000
196	A	206	THR	0	-0.005	-0.001	35.718	0.001	0.001	0.000	0.000	0.000	0.000
197	A	207	ASP	-1	-0.937	-0.958	36.712	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	208	VAL	0	-0.004	-0.002	38.959	0.002	0.002	0.000	0.000	0.000	0.000
199	A	209	PHE	0	-0.040	-0.023	41.446	0.000	0.000	0.000	0.000	0.000	0.000
200	A	210	GLY	0	-0.045	-0.020	40.614	0.000	0.000	0.000	0.000	0.000	0.000
201	A	211	VAL	0	-0.023	-0.021	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	212	ASP	-1	-0.753	-0.860	33.576	-0.038	-0.038	0.000	0.000	0.000	0.000
203	A	213	SER	0	-0.023	-0.041	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	214	SER	0	-0.019	-0.015	29.620	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	215	ARG	1	0.888	0.922	30.662	0.034	0.034	0.000	0.000	0.000	0.000
206	A	216	VAL	0	0.003	0.002	30.196	0.001	0.001	0.000	0.000	0.000	0.000
207	A	217	GLU	-1	-0.910	-0.945	25.123	-0.070	-0.070	0.000	0.000	0.000	0.000
208	A	218	GLU	-1	-0.884	-0.941	28.742	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	219	LEU	0	-0.041	-0.018	31.005	0.002	0.002	0.000	0.000	0.000	0.000
210	A	220	ALA	0	0.014	0.021	28.017	0.002	0.002	0.000	0.000	0.000	0.000
211	A	221	HIS	0	0.064	0.038	26.970	0.000	0.000	0.000	0.000	0.000	0.000
212	A	222	GLN	0	-0.039	-0.015	28.767	0.002	0.002	0.000	0.000	0.000	0.000
213	A	223	ALA	0	-0.011	-0.015	32.146	0.002	0.002	0.000	0.000	0.000	0.000
214	A	224	ALA	0	0.003	0.024	27.170	0.002	0.002	0.000	0.000	0.000	0.000
215	A	225	ASN	0	-0.050	-0.023	27.440	0.003	0.003	0.000	0.000	0.000	0.000
216	A	226	LEU	0	-0.018	0.000	21.404	0.001	0.001	0.000	0.000	0.000	0.000
217	A	227	LYS	1	0.806	0.882	26.106	0.037	0.037	0.000	0.000	0.000	0.000
218	A	228	GLY	0	-0.009	-0.009	25.041	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	229	THR	0	-0.019	-0.006	19.651	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	230	LEU	0	-0.008	0.005	21.625	0.007	0.007	0.000	0.000	0.000	0.000
221	A	231	LEU	0	-0.031	0.004	19.424	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	232	ARG	1	0.869	0.914	17.155	0.121	0.121	0.000	0.000	0.000	0.000
223	A	233	ALA	0	0.021	-0.002	18.092	0.004	0.004	0.000	0.000	0.000	0.000
224	A	234	GLU	-1	-0.850	-0.945	13.078	-0.179	-0.179	0.000	0.000	0.000	0.000
225	A	235	ASP	-1	-0.815	-0.902	13.209	-0.146	-0.146	0.000	0.000	0.000	0.000
226	A	236	VAL	0	-0.041	-0.020	14.994	0.017	0.017	0.000	0.000	0.000	0.000
227	A	237	ALA	0	0.025	0.028	12.836	0.010	0.010	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.777	-0.902	8.046	-0.354	-0.354	0.000	0.000	0.000	0.000
229	A	239	ALA	0	-0.021	0.006	10.987	0.055	0.055	0.000	0.000	0.000	0.000
230	A	240	VAL	0	0.001	-0.007	13.963	0.024	0.024	0.000	0.000	0.000	0.000
231	A	241	ALA	0	-0.006	-0.010	9.041	0.013	0.013	0.000	0.000	0.000	0.000
232	A	242	TYR	0	-0.046	-0.022	10.489	0.030	0.030	0.000	0.000	0.000	0.000
233	A	243	LEU	0	-0.017	0.006	11.515	0.018	0.018	0.000	0.000	0.000	0.000
234	A	244	ALA	0	-0.024	0.004	12.315	0.008	0.008	0.000	0.000	0.000	0.000
235	A	245	GLY	0	0.018	0.022	9.353	0.005	0.005	0.000	0.000	0.000	0.000
236	A	246	ASP	-1	-0.811	-0.893	8.821	0.114	0.114	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.907	-0.974	6.354	0.411	0.411	0.000	0.000	0.000	0.000
238	A	248	SER	0	-0.008	-0.029	10.341	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	249	LYN	0	0.008	0.009	13.157	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	250	TYR	0	-0.026	-0.006	15.525	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	251	VAL	0	-0.033	-0.005	16.994	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	252	SER	0	0.038	-0.028	19.231	0.001	0.001	0.000	0.000	0.000	0.000
243	A	253	GLY	0	0.012	0.007	22.067	0.000	0.000	0.000	0.000	0.000	0.000
244	A	254	LEU	0	-0.051	-0.019	18.901	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	255	ASN	0	0.043	0.025	22.313	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	256	LEU	0	0.000	0.003	16.555	0.000	0.000	0.000	0.000	0.000	0.000
247	A	257	VAL	0	-0.016	-0.009	21.110	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	258	ILE	0	-0.009	0.000	17.586	0.000	0.000	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.711	-0.860	21.381	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	260	GLY	0	-0.002	0.010	22.938	0.000	0.000	0.000	0.000	0.000	0.000
251	A	261	GLY	0	0.014	-0.004	24.052	0.001	0.001	0.000	0.000	0.000	0.000
252	A	262	TYR	0	-0.038	-0.019	27.094	0.002	0.002	0.000	0.000	0.000	0.000
253	A	263	THR	0	-0.032	-0.041	28.307	0.002	0.002	0.000	0.000	0.000	0.000
254	A	264	ARG	1	0.890	0.948	26.923	0.020	0.020	0.000	0.000	0.000	0.000
255	A	265	THR	0	-0.002	-0.004	31.630	0.002	0.002	0.000	0.000	0.000	0.000
256	A	266	ASN	0	0.062	0.032	34.799	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	267	PRO	0	0.053	0.027	35.789	0.001	0.001	0.000	0.000	0.000	0.000
258	A	268	ALA	0	0.038	0.037	38.367	0.000	0.000	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.029	0.006	41.676	0.000	0.000	0.000	0.000	0.000	0.000
260	A	270	PRO	0	0.025	-0.005	39.716	0.000	0.000	0.000	0.000	0.000	0.000
261	A	271	THR	0	-0.021	-0.010	40.467	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	ALA	0	-0.019	-0.006	42.831	0.000	0.000	0.000	0.000	0.000	0.000
263	A	273	LEU	0	-0.041	-0.014	45.684	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	LYS	1	0.820	0.900	45.006	0.018	0.018	0.000	0.000	0.000	0.000
265	A	275	HIS	0	0.057	0.042	39.750	0.000	0.000	0.000	0.000	0.000	0.000
266	A	276	GLY	0	0.025	0.009	44.066	0.000	0.000	0.000	0.000	0.000	0.000
267	A	277	LEU	0	-0.040	-0.008	46.417	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:THR)