FMO DATABASE

FMODB ID: 855LY

Calculation Name: 5HXN-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: 5HXN

Chain ID: A

ChEMBL ID:
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UniProt ID: B8XA40

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2745060.175974
FMO2-HF: Nuclear repulsion	2656169.347953
FMO2-HF: Total energy	-88890.828021
FMO2-MP2: Total energy	-89148.215029

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:76:LEU)

Summations of interaction energy for fragment #1(A:76:LEU)

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.
-10.061	-7.531	8.643	-4.759	-6.413	-0.035

Interaction energy analysis for fragmet #1(A:76:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	78	PRO	0	0.001	0.012	2.591	-2.504	0.089	1.005	-1.535	-2.064	-0.008
4	A	79	LYS	1	0.960	0.979	5.269	0.962	1.061	-0.001	-0.003	-0.094	0.000
5	A	80	HIS	0	-0.041	-0.027	6.592	0.320	0.320	0.000	0.000	0.000	0.000
6	A	81	ILE	0	0.016	0.021	9.773	-0.111	-0.111	0.000	0.000	0.000	0.000
7	A	82	ALA	0	0.017	0.010	12.029	0.149	0.149	0.000	0.000	0.000	0.000
8	A	83	LEU	0	0.019	-0.006	15.572	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	84	ILE	0	-0.028	-0.007	18.078	0.064	0.064	0.000	0.000	0.000	0.000
10	A	85	MET	0	0.014	0.026	21.582	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	86	ASP	-1	-0.829	-0.890	23.400	-0.231	-0.231	0.000	0.000	0.000	0.000
12	A	87	GLY	0	0.057	0.016	25.332	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	88	ASN	0	0.017	0.009	26.296	0.018	0.018	0.000	0.000	0.000	0.000
14	A	89	ARG	1	0.776	0.838	29.704	0.186	0.186	0.000	0.000	0.000	0.000
15	A	90	ARG	1	0.805	0.867	30.709	0.160	0.160	0.000	0.000	0.000	0.000
16	A	91	TRP	0	0.005	-0.002	28.887	0.020	0.020	0.000	0.000	0.000	0.000
17	A	92	ALA	0	0.054	0.032	31.719	0.007	0.007	0.000	0.000	0.000	0.000
18	A	93	LYS	1	0.927	0.959	35.193	0.144	0.144	0.000	0.000	0.000	0.000
19	A	94	ASP	-1	-0.801	-0.871	33.340	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	95	LYS	1	0.841	0.938	31.029	0.185	0.185	0.000	0.000	0.000	0.000
21	A	96	GLY	0	-0.009	0.006	37.350	0.006	0.006	0.000	0.000	0.000	0.000
22	A	97	LEU	0	-0.028	-0.009	36.872	0.005	0.005	0.000	0.000	0.000	0.000
23	A	98	ASP	-1	-0.786	-0.891	39.282	-0.130	-0.130	0.000	0.000	0.000	0.000
24	A	99	VAL	0	-0.097	-0.058	35.447	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	100	SER	0	0.012	-0.001	35.411	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	101	GLU	-1	-0.848	-0.917	35.260	-0.138	-0.138	0.000	0.000	0.000	0.000
27	A	102	GLY	0	-0.041	-0.012	32.514	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	103	HIS	0	-0.054	-0.064	31.047	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	104	LYS	1	0.889	0.917	30.768	0.124	0.124	0.000	0.000	0.000	0.000
30	A	105	HIS	0	0.005	0.016	27.985	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	106	LEU	0	-0.051	-0.010	25.644	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	107	PHE	0	0.014	0.007	25.159	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	108	PRO	0	0.053	0.026	24.835	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	109	LYS	1	0.805	0.901	22.144	0.315	0.315	0.000	0.000	0.000	0.000
35	A	110	LEU	0	0.009	-0.004	19.526	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	111	LYS	1	0.813	0.902	20.002	0.193	0.193	0.000	0.000	0.000	0.000
37	A	112	GLU	-1	-0.821	-0.884	20.136	-0.354	-0.354	0.000	0.000	0.000	0.000
38	A	113	ILE	0	0.016	0.000	16.027	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	114	CYS	0	-0.035	-0.002	15.800	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	115	ASP	-1	-0.880	-0.935	15.882	-0.327	-0.327	0.000	0.000	0.000	0.000
41	A	116	ILE	0	-0.051	-0.006	13.972	0.005	0.005	0.000	0.000	0.000	0.000
42	A	117	SER	0	0.007	-0.026	11.926	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	118	SER	0	-0.043	-0.035	11.074	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	119	LYS	1	0.842	0.913	12.363	0.366	0.366	0.000	0.000	0.000	0.000
45	A	120	LEU	0	-0.024	-0.004	8.964	0.060	0.060	0.000	0.000	0.000	0.000
46	A	121	GLY	0	-0.001	0.001	7.745	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	122	ILE	0	-0.048	-0.015	7.472	0.000	0.000	0.000	0.000	0.000	0.000
48	A	123	GLN	0	-0.020	-0.017	7.923	0.212	0.212	0.000	0.000	0.000	0.000
49	A	124	VAL	0	-0.040	-0.024	10.435	0.137	0.137	0.000	0.000	0.000	0.000
50	A	125	ILE	0	0.028	0.019	11.959	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	126	THR	0	-0.003	-0.008	14.713	0.105	0.105	0.000	0.000	0.000	0.000
52	A	127	ALA	0	0.003	-0.006	17.494	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	128	PHE	0	-0.083	-0.037	20.023	0.043	0.043	0.000	0.000	0.000	0.000
54	A	129	ALA	0	0.006	0.006	23.345	0.000	0.000	0.000	0.000	0.000	0.000
55	A	130	PHE	0	-0.005	-0.020	26.374	0.017	0.017	0.000	0.000	0.000	0.000
56	A	131	SER	0	0.032	0.003	28.604	0.003	0.003	0.000	0.000	0.000	0.000
57	A	132	THR	0	0.033	-0.007	29.615	0.009	0.009	0.000	0.000	0.000	0.000
58	A	133	GLU	-1	-0.875	-0.900	30.996	-0.179	-0.179	0.000	0.000	0.000	0.000
59	A	134	ASN	0	-0.031	-0.010	30.369	0.006	0.006	0.000	0.000	0.000	0.000
60	A	135	TRP	0	0.034	0.006	34.028	0.006	0.006	0.000	0.000	0.000	0.000
61	A	136	LYS	1	0.886	0.956	35.948	0.152	0.152	0.000	0.000	0.000	0.000
62	A	137	ARG	1	0.834	0.931	31.758	0.188	0.188	0.000	0.000	0.000	0.000
63	A	138	ALA	0	0.042	0.017	38.887	0.005	0.005	0.000	0.000	0.000	0.000
64	A	139	LYS	1	0.860	0.898	40.989	0.104	0.104	0.000	0.000	0.000	0.000
65	A	140	GLY	0	0.062	0.037	41.911	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	141	GLU	-1	-0.726	-0.816	35.692	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	142	VAL	0	-0.024	-0.008	37.244	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	143	ASP	-1	-0.785	-0.877	37.631	-0.113	-0.113	0.000	0.000	0.000	0.000
69	A	144	PHE	0	0.016	0.007	35.244	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	145	LEU	0	-0.023	-0.013	32.175	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	146	MET	0	-0.019	-0.007	34.043	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	147	GLN	0	0.009	0.002	35.727	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	148	MET	0	-0.012	0.009	30.810	0.000	0.000	0.000	0.000	0.000	0.000
74	A	149	PHE	0	-0.011	-0.030	29.869	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	150	GLU	-1	-0.806	-0.898	31.698	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	151	GLU	-1	-0.919	-0.967	32.139	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	152	LEU	0	-0.033	-0.010	26.464	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	153	TYR	0	0.030	0.006	28.630	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	154	ASP	-1	-0.836	-0.914	30.125	-0.125	-0.125	0.000	0.000	0.000	0.000
80	A	155	GLU	-1	-0.805	-0.886	27.214	-0.211	-0.211	0.000	0.000	0.000	0.000
81	A	156	PHE	0	0.016	-0.007	21.752	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	157	SER	0	-0.022	0.024	25.461	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	158	ARG	1	0.796	0.872	27.638	0.133	0.133	0.000	0.000	0.000	0.000
84	A	159	SER	0	-0.014	-0.018	22.749	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	160	GLY	0	-0.008	0.007	21.949	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	161	VAL	0	0.007	-0.001	18.307	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	162	ARG	1	0.873	0.964	17.494	0.269	0.269	0.000	0.000	0.000	0.000
88	A	163	VAL	0	0.011	-0.002	19.944	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	164	SER	0	-0.008	-0.014	21.040	0.032	0.032	0.000	0.000	0.000	0.000
90	A	165	ILE	0	-0.053	-0.025	23.083	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	166	ILE	0	-0.018	0.000	21.713	0.009	0.009	0.000	0.000	0.000	0.000
92	A	167	GLY	0	-0.006	-0.026	25.677	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	168	CYS	0	-0.053	-0.012	28.773	0.009	0.009	0.000	0.000	0.000	0.000
94	A	169	LYS	1	0.839	0.887	27.480	0.183	0.183	0.000	0.000	0.000	0.000
95	A	170	THR	0	-0.009	-0.009	33.069	0.003	0.003	0.000	0.000	0.000	0.000
96	A	171	ASP	-1	-0.825	-0.890	36.061	-0.123	-0.123	0.000	0.000	0.000	0.000
97	A	172	LEU	0	-0.034	-0.002	32.004	0.000	0.000	0.000	0.000	0.000	0.000
98	A	173	PRO	0	0.039	0.017	36.712	0.007	0.007	0.000	0.000	0.000	0.000
99	A	174	MET	0	0.024	0.002	37.951	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	175	THR	0	-0.102	-0.069	38.947	0.002	0.002	0.000	0.000	0.000	0.000
101	A	176	LEU	0	0.050	0.035	32.254	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	177	GLN	0	-0.052	-0.032	33.999	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	178	LYS	1	0.939	0.967	34.210	0.086	0.086	0.000	0.000	0.000	0.000
104	A	179	CYS	0	-0.005	0.029	31.835	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	180	ILE	0	-0.003	0.008	28.915	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	181	ALA	0	0.030	0.018	29.892	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	182	LEU	0	-0.023	-0.012	31.186	0.002	0.002	0.000	0.000	0.000	0.000
108	A	183	THR	0	0.037	-0.005	26.750	0.002	0.002	0.000	0.000	0.000	0.000
109	A	184	GLU	-1	-0.782	-0.856	26.083	-0.190	-0.190	0.000	0.000	0.000	0.000
110	A	185	GLU	-1	-0.848	-0.903	27.093	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	186	THR	0	-0.049	-0.049	29.340	0.003	0.003	0.000	0.000	0.000	0.000
112	A	187	THR	0	-0.018	0.001	23.807	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	188	LYS	1	0.793	0.884	23.645	0.096	0.096	0.000	0.000	0.000	0.000
114	A	189	GLY	0	0.003	0.004	23.501	0.002	0.002	0.000	0.000	0.000	0.000
115	A	190	ASN	0	-0.055	-0.032	20.967	0.027	0.027	0.000	0.000	0.000	0.000
116	A	191	LYS	1	0.859	0.902	17.789	0.104	0.104	0.000	0.000	0.000	0.000
117	A	192	GLY	0	0.033	0.038	15.873	0.005	0.005	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.006	0.005	12.894	0.007	0.007	0.000	0.000	0.000	0.000
119	A	194	HIS	0	-0.024	0.005	14.537	0.082	0.082	0.000	0.000	0.000	0.000
120	A	195	LEU	0	0.032	0.007	15.796	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	196	VAL	0	-0.001	-0.007	17.833	0.046	0.046	0.000	0.000	0.000	0.000
122	A	197	ILE	0	0.023	0.005	20.126	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	198	ALA	0	0.000	0.002	22.860	0.025	0.025	0.000	0.000	0.000	0.000
124	A	199	LEU	0	0.009	-0.016	24.456	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	200	ASN	0	-0.036	-0.014	28.164	0.009	0.009	0.000	0.000	0.000	0.000
126	A	201	TYR	0	-0.005	-0.024	23.462	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	202	GLY	0	0.033	0.000	27.250	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	203	GLY	0	0.023	0.022	25.449	0.007	0.007	0.000	0.000	0.000	0.000
129	A	204	TYR	0	-0.031	-0.030	26.130	0.010	0.010	0.000	0.000	0.000	0.000
130	A	205	TYR	0	-0.054	-0.047	28.529	0.016	0.016	0.000	0.000	0.000	0.000
131	A	206	ASP	-1	-0.677	-0.814	24.085	-0.220	-0.220	0.000	0.000	0.000	0.000
132	A	207	ILE	0	0.044	0.018	25.239	0.011	0.011	0.000	0.000	0.000	0.000
133	A	208	LEU	0	-0.030	-0.002	28.161	0.015	0.015	0.000	0.000	0.000	0.000
134	A	209	GLN	0	-0.089	-0.049	27.337	0.022	0.022	0.000	0.000	0.000	0.000
135	A	210	ALA	0	0.059	0.037	27.417	0.010	0.010	0.000	0.000	0.000	0.000
136	A	211	THR	0	-0.004	-0.025	29.494	0.011	0.011	0.000	0.000	0.000	0.000
137	A	212	LYS	1	0.921	0.959	32.080	0.121	0.121	0.000	0.000	0.000	0.000
138	A	213	SER	0	-0.032	-0.019	31.185	0.012	0.012	0.000	0.000	0.000	0.000
139	A	214	ILE	0	0.032	0.016	28.771	0.008	0.008	0.000	0.000	0.000	0.000
140	A	215	VAL	0	0.002	0.000	33.186	0.007	0.007	0.000	0.000	0.000	0.000
141	A	216	ASN	0	-0.061	-0.046	36.605	0.009	0.009	0.000	0.000	0.000	0.000
142	A	217	LYS	1	0.834	0.903	30.746	0.103	0.103	0.000	0.000	0.000	0.000
143	A	218	ALA	0	0.040	0.030	36.567	0.005	0.005	0.000	0.000	0.000	0.000
144	A	219	MET	0	-0.079	-0.044	38.191	0.005	0.005	0.000	0.000	0.000	0.000
145	A	220	ASN	0	-0.100	-0.051	39.783	0.005	0.005	0.000	0.000	0.000	0.000
146	A	221	GLY	0	0.004	0.006	40.813	0.003	0.003	0.000	0.000	0.000	0.000
147	A	222	LEU	0	-0.079	-0.044	36.306	0.002	0.002	0.000	0.000	0.000	0.000
148	A	223	LEU	0	-0.061	-0.023	32.268	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	224	ASP	-1	-0.827	-0.914	35.691	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	225	VAL	0	-0.060	-0.057	35.214	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	226	GLU	-1	-0.977	-0.985	34.114	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	227	ASP	-1	-0.832	-0.899	31.616	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	228	ILE	0	-0.079	-0.033	30.073	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	229	ASN	0	-0.009	-0.011	25.629	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	230	LYS	1	0.869	0.907	17.879	0.219	0.219	0.000	0.000	0.000	0.000
156	A	231	ASN	0	0.052	0.016	20.846	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	232	LEU	0	0.022	0.029	22.841	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	233	PHE	0	0.052	0.017	24.629	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	234	ASP	-1	-0.815	-0.890	20.013	-0.225	-0.225	0.000	0.000	0.000	0.000
160	A	235	GLN	0	-0.041	-0.016	21.503	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	236	GLU	-1	-0.796	-0.839	24.348	-0.110	-0.110	0.000	0.000	0.000	0.000
162	A	237	LEU	0	-0.033	0.002	22.527	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	238	GLU	-1	-0.784	-0.876	23.819	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	239	SER	0	-0.049	-0.010	19.092	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	240	LYS	1	0.798	0.873	18.559	0.207	0.207	0.000	0.000	0.000	0.000
166	A	241	CYS	0	-0.031	-0.005	14.889	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	242	PRO	0	-0.042	-0.017	10.449	0.045	0.045	0.000	0.000	0.000	0.000
168	A	243	ASN	0	0.067	0.013	12.583	0.004	0.004	0.000	0.000	0.000	0.000
169	A	244	PRO	0	-0.013	0.001	11.018	-0.073	-0.073	0.000	0.000	0.000	0.000
170	A	245	ASP	-1	-0.803	-0.876	6.667	-1.627	-1.627	0.000	0.000	0.000	0.000
171	A	246	LEU	0	-0.009	-0.001	8.949	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	247	LEU	0	-0.044	-0.017	11.236	0.131	0.131	0.000	0.000	0.000	0.000
173	A	248	ILE	0	0.018	0.011	12.696	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	249	ARG	1	0.729	0.844	16.195	0.378	0.378	0.000	0.000	0.000	0.000
175	A	250	THR	0	0.022	0.011	19.898	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	251	GLY	0	-0.002	-0.009	22.040	0.018	0.018	0.000	0.000	0.000	0.000
177	A	252	GLY	0	-0.054	-0.025	23.542	0.027	0.027	0.000	0.000	0.000	0.000
178	A	253	ASP	-1	-0.809	-0.886	24.518	-0.245	-0.245	0.000	0.000	0.000	0.000
179	A	254	GLN	0	0.002	0.006	21.159	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	255	ARG	1	0.831	0.903	23.424	0.229	0.229	0.000	0.000	0.000	0.000
181	A	256	VAL	0	0.110	0.052	20.569	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	257	SER	0	-0.054	-0.040	23.187	0.004	0.004	0.000	0.000	0.000	0.000
183	A	258	ASN	0	0.010	-0.004	26.806	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	259	PHE	0	0.079	0.042	18.989	0.012	0.012	0.000	0.000	0.000	0.000
185	A	260	LEU	0	0.033	0.020	17.641	0.025	0.025	0.000	0.000	0.000	0.000
186	A	261	LEU	0	-0.057	-0.035	20.305	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	262	TRP	0	-0.011	0.005	20.405	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	263	GLN	0	-0.008	-0.030	17.241	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	264	LEU	0	0.002	-0.005	16.271	-0.047	-0.047	0.000	0.000	0.000	0.000
190	A	265	ALA	0	-0.036	-0.002	17.068	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	266	TYR	0	-0.031	-0.022	13.794	0.058	0.058	0.000	0.000	0.000	0.000
192	A	267	THR	0	-0.063	-0.023	12.432	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	268	GLU	-1	-0.776	-0.880	9.862	-0.680	-0.680	0.000	0.000	0.000	0.000
194	A	269	PHE	0	-0.041	-0.035	12.229	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	270	TYR	0	-0.034	-0.036	13.004	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	271	PHE	0	-0.010	-0.008	15.020	0.027	0.027	0.000	0.000	0.000	0.000
197	A	272	THR	0	0.058	0.034	18.321	0.032	0.032	0.000	0.000	0.000	0.000
198	A	273	LYS	1	0.954	0.951	20.180	0.259	0.259	0.000	0.000	0.000	0.000
199	A	274	THR	0	-0.022	0.005	20.715	0.037	0.037	0.000	0.000	0.000	0.000
200	A	275	LEU	0	-0.010	-0.003	23.146	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	276	PHE	0	0.007	-0.008	20.663	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	277	PRO	0	0.028	-0.004	23.879	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	278	ASP	-1	-0.850	-0.919	25.243	-0.222	-0.222	0.000	0.000	0.000	0.000
204	A	279	PHE	0	-0.033	-0.005	15.855	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	280	GLY	0	0.065	0.029	19.786	0.018	0.018	0.000	0.000	0.000	0.000
206	A	281	GLU	-1	-0.871	-0.934	15.423	-0.495	-0.495	0.000	0.000	0.000	0.000
207	A	282	GLU	-1	-0.872	-0.951	14.922	-0.494	-0.494	0.000	0.000	0.000	0.000
208	A	283	ASP	-1	-0.773	-0.870	14.883	-0.483	-0.483	0.000	0.000	0.000	0.000
209	A	284	LEU	0	-0.019	-0.006	12.553	-0.093	-0.093	0.000	0.000	0.000	0.000
210	A	285	LYS	1	0.842	0.912	10.665	0.274	0.274	0.000	0.000	0.000	0.000
211	A	286	GLU	-1	-0.888	-0.916	10.048	-0.745	-0.745	0.000	0.000	0.000	0.000
212	A	287	ALA	0	0.009	0.002	10.906	-0.109	-0.109	0.000	0.000	0.000	0.000
213	A	288	ILE	0	0.004	-0.003	6.213	-0.285	-0.285	0.000	0.000	0.000	0.000
214	A	289	ILE	0	-0.029	-0.013	6.089	-0.875	-0.875	0.000	0.000	0.000	0.000
215	A	290	ASN	0	-0.019	-0.013	7.301	0.001	0.001	0.000	0.000	0.000	0.000
216	A	291	PHE	0	0.028	0.013	4.335	0.225	0.445	-0.001	-0.039	-0.180	0.000
217	A	292	GLN	0	-0.002	-0.001	2.058	-5.217	-6.132	7.637	-3.102	-3.620	-0.027
218	A	293	GLN	0	-0.044	-0.015	4.208	1.105	1.248	-0.001	-0.011	-0.130	0.000
219	A	294	ARG	1	0.744	0.869	6.796	1.229	1.229	0.000	0.000	0.000	0.000
220	A	295	HIS	0	-0.053	-0.014	3.712	-0.892	-0.502	0.004	-0.069	-0.325	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:76:LEU)