FMO DATABASE

FMODB ID: JQ779

Calculation Name: 3L9D-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: 3L9D

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8DU97

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2410233.209396
FMO2-HF: Nuclear repulsion	2326790.562825
FMO2-HF: Total energy	-83442.646572
FMO2-MP2: Total energy	-83685.973022

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:MET)

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

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.
-11.584	-5.706	10.632	-4.341	-12.166	-0.013

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.010

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	TRP	0	0.036	-0.015	2.689	-3.102	2.495	1.139	-1.951	-4.785	-0.006
4	A	4	GLU	-1	-0.926	-0.954	5.017	-0.701	-0.593	0.000	-0.004	-0.104	0.000
5	A	5	GLU	-1	-0.891	-0.934	6.827	0.239	0.239	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.020	-0.014	3.214	-2.482	-0.914	0.347	-0.510	-1.405	-0.007
7	A	7	LEU	0	-0.009	-0.044	5.115	-0.301	-0.245	-0.001	-0.002	-0.053	0.000
8	A	8	ASP	-1	-0.908	-0.927	7.509	-0.229	-0.229	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.066	0.023	8.672	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.013	-0.023	6.837	0.090	0.090	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.010	-0.015	11.530	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.014	0.004	13.693	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.057	0.036	14.411	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.021	-0.010	14.994	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.016	-0.003	17.417	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.834	-0.905	19.092	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.014	0.007	17.740	0.015	0.015	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.861	0.951	20.776	0.178	0.178	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.023	-0.015	23.311	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.834	0.913	22.701	0.110	0.110	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.045	0.007	22.267	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.883	0.941	25.435	0.122	0.122	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.010	-0.011	29.235	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.046	0.029	28.962	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.956	0.985	32.246	0.070	0.070	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.895	0.939	32.398	0.077	0.077	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.028	-0.005	32.983	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.039	0.024	34.798	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.905	0.959	37.837	0.057	0.057	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.943	0.978	38.815	0.052	0.052	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.017	0.007	40.094	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.941	0.977	43.184	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.922	0.957	40.507	0.043	0.043	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.049	0.022	38.744	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.091	-0.054	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.051	0.041	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.005	0.010	29.122	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.885	-0.962	32.524	-0.062	-0.062	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.068	-0.050	28.856	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.038	0.030	24.573	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.041	-0.013	23.966	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.055	0.010	20.202	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.882	0.940	16.542	0.260	0.260	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.083	0.056	10.572	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.861	0.952	11.174	0.323	0.323	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.018	-0.003	10.956	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.106	0.038	6.082	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.890	-0.943	7.989	-0.495	-0.495	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.051	-0.030	10.480	0.064	0.064	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.011	-0.010	5.750	0.049	0.049	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.977	0.986	5.135	0.854	0.854	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.862	-0.915	7.878	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.900	0.944	10.453	0.212	0.212	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.047	-0.005	4.156	-0.359	-0.175	0.000	-0.023	-0.160	0.000
55	A	55	VAL	0	0.016	0.010	9.193	0.108	0.108	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.033	-0.024	11.774	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.825	0.915	11.668	0.220	0.220	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.016	0.027	12.254	0.013	0.013	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.048	-0.015	7.426	0.033	0.033	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.968	0.980	7.369	-0.522	-0.522	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.955	0.959	2.011	-6.714	-8.894	7.684	-1.464	-4.039	0.004
62	A	62	GLU	-1	-0.860	-0.946	3.470	0.630	1.159	0.037	-0.143	-0.423	-0.002
63	A	63	ASN	0	0.004	0.011	5.386	-0.158	-0.125	-0.001	0.001	-0.032	0.000
64	A	64	LEU	0	-0.006	-0.004	2.477	-0.244	-0.261	1.427	-0.245	-1.165	-0.002
65	A	65	THR	0	-0.015	-0.011	6.085	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.023	-0.002	7.770	0.096	0.096	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.832	-0.911	9.707	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.136	-0.063	7.970	0.029	0.029	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.000	-0.019	10.547	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.815	-0.920	12.959	-0.271	-0.271	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.013	0.006	6.749	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.031	0.020	10.940	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.034	0.031	13.550	0.016	0.016	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.057	-0.060	16.759	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.938	0.980	20.277	0.145	0.145	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.004	-0.005	23.728	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.022	-0.004	26.439	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.022	0.008	29.948	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.046	0.017	33.098	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.018	0.010	36.658	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.029	0.010	35.648	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.847	-0.940	35.795	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.817	-0.910	35.327	-0.052	-0.052	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.024	-0.016	30.605	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.044	0.002	32.029	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.880	-0.925	33.924	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.071	-0.047	28.892	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.024	-0.017	27.958	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.917	-0.946	30.217	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.069	-0.043	31.148	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.029	-0.029	25.301	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.834	0.869	27.113	0.050	0.050	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.034	0.011	28.835	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.773	0.879	26.012	0.085	0.085	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.974	0.966	27.195	0.045	0.045	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.756	-0.852	23.927	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.018	0.005	21.005	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.970	1.004	21.173	0.069	0.069	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.021	0.005	21.309	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.048	-0.030	17.490	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.012	-0.006	19.883	0.012	0.012	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.767	-0.809	22.677	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.920	0.958	19.915	0.083	0.083	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.795	-0.880	26.106	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.039	-0.041	24.084	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.006	-0.012	29.610	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.019	0.001	32.734	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.053	0.001	31.343	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.022	-0.037	33.668	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.921	0.969	35.227	0.029	0.029	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.057	0.047	37.331	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.023	-0.030	36.874	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.003	0.010	33.036	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.054	-0.061	24.315	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.976	1.001	29.885	0.052	0.052	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.033	-0.021	25.383	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	TYR	0	0.055	0.015	26.729	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.032	0.009	21.334	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.048	0.023	22.516	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.013	0.014	16.801	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.026	-0.021	18.360	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.887	-0.937	16.423	-0.129	-0.129	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.052	-0.088	16.133	0.028	0.028	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.003	-0.001	15.790	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.002	0.010	13.527	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.906	-0.960	15.655	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.006	-0.030	12.763	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.029	-0.007	16.073	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.042	-0.009	13.673	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.041	0.023	15.961	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.015	0.024	15.563	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.876	0.943	9.889	0.104	0.104	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.040	0.026	13.260	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.024	0.005	10.186	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	135	MET	0	0.019	0.014	11.803	0.070	0.070	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.048	-0.021	13.010	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.833	-0.927	15.639	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.046	-0.014	17.826	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.068	-0.038	20.267	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.002	0.004	23.658	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.861	0.913	23.940	0.110	0.110	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.057	-0.008	29.653	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.014	-0.011	31.828	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.043	0.026	32.880	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.012	0.024	30.481	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.010	-0.012	27.044	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	PHE	0	-0.039	-0.014	28.984	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.038	0.015	28.841	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.005	-0.003	26.230	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.076	-0.032	25.762	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.011	-0.007	26.480	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.943	-0.977	26.203	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.049	0.026	19.247	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.034	-0.020	23.428	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.042	-0.019	24.831	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.046	0.005	22.215	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.027	-0.011	17.097	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.940	0.981	22.058	0.074	0.074	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.054	-0.047	24.451	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	HIS	0	0.027	0.023	20.150	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.002	0.011	23.390	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.994	-0.981	25.572	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	163	PHE	0	-0.076	-0.033	27.417	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.021	0.002	31.093	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.735	-0.840	34.375	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.856	-0.935	37.469	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.048	0.014	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.931	0.968	34.005	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.845	0.900	34.963	0.027	0.027	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.926	0.981	36.549	0.041	0.041	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.022	0.005	30.854	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.824	-0.924	34.755	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.051	-0.018	36.590	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.004	-0.015	35.210	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.008	0.015	34.197	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.853	0.922	36.017	0.032	0.032	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.016	0.001	39.384	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.028	-0.013	35.635	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.006	-0.007	37.269	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.045	0.017	38.636	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.000	0.025	39.315	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.789	-0.885	36.354	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.921	-0.966	40.001	-0.037	-0.037	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.914	-0.963	42.408	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.024	-0.013	42.272	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.767	0.893	39.686	0.039	0.039	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.011	0.008	43.169	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.029	0.033	46.766	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.884	0.919	41.870	0.035	0.035	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.957	-0.982	45.233	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.866	-0.921	47.380	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.013	-0.006	44.287	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.848	0.929	41.411	0.040	0.040	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.909	-0.948	45.440	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.024	0.007	48.732	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.024	-0.022	41.839	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.105	-0.047	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.041	-0.004	47.172	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.007	-0.009	42.798	-0.002	-0.002	0.000	0.000	0.000	0.000

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