FMO DATABASE

FMODB ID: LZL69

Calculation Name: 1E69-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: 1E69

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9X0R4

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	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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3424404.502452
FMO2-HF: Nuclear repulsion	3322918.463628
FMO2-HF: Total energy	-101486.038824
FMO2-MP2: Total energy	-101786.785248

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.
-25.372	-11.668	14.842	-10.329	-18.214	-0.073

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 : -0.038 / q_NPA : -0.002

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	LEU	0	-0.033	-0.012	3.588	-1.909	0.781	-0.014	-1.228	-1.447	0.003
4	A	4	LYS	1	0.923	0.939	5.403	-0.096	-0.096	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.881	0.937	8.133	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.048	0.037	10.351	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.005	0.003	12.771	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.011	0.003	15.964	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.977	0.964	18.901	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.053	0.041	22.268	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.017	0.014	19.124	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.922	0.964	21.642	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.038	-0.036	24.408	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.023	0.010	21.586	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.024	0.003	24.366	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.937	0.966	26.392	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.049	-0.029	22.685	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.001	0.013	20.280	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.006	-0.002	15.615	0.012	0.012	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.010	0.016	14.446	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.014	-0.002	12.972	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.020	0.000	9.699	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.052	0.018	11.211	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.881	-0.939	8.256	0.362	0.362	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.916	0.962	9.113	-0.159	-0.159	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.032	0.026	11.748	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.013	0.010	12.658	0.010	0.010	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.005	0.003	15.110	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.033	-0.011	15.588	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.054	0.019	19.407	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.049	0.011	23.193	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.013	-0.013	26.092	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.041	0.004	27.734	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.015	0.007	29.408	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.048	0.013	25.037	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.061	0.041	25.612	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.859	0.946	21.276	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.021	0.009	19.989	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.018	-0.008	19.029	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.035	0.024	15.242	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.038	0.019	14.391	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.905	-0.961	14.661	0.077	0.077	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.004	-0.005	15.602	0.010	0.010	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.006	0.006	9.631	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.954	0.972	11.587	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	TRP	0	-0.009	-0.007	13.470	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.038	-0.009	10.725	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.017	0.002	6.318	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.025	-0.022	12.050	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.948	-0.965	14.682	0.045	0.045	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.993	1.007	26.483	-0.056	-0.056	0.000	0.000	0.000	0.000
52	A	62	PHE	0	-0.044	-0.056	27.191	0.005	0.005	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.873	-0.916	28.133	0.046	0.046	0.000	0.000	0.000	0.000
54	A	64	MET	0	0.019	0.005	21.388	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.073	-0.032	23.869	0.008	0.008	0.000	0.000	0.000	0.000
56	A	66	PHE	0	-0.030	-0.005	26.237	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.059	0.003	28.052	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.012	0.021	31.667	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.073	-0.039	32.898	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.879	-0.947	34.778	0.033	0.033	0.000	0.000	0.000	0.000
61	A	71	ASN	0	-0.053	-0.034	35.642	0.000	0.000	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.035	-0.017	30.415	0.002	0.002	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.028	0.036	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.013	0.006	32.185	0.003	0.003	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.039	-0.012	27.549	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.002	-0.007	29.491	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.065	-0.047	24.717	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.018	0.033	21.611	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	79	TYR	0	0.002	-0.008	17.399	0.002	0.002	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.044	-0.024	13.909	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.920	-0.971	12.876	0.245	0.245	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.030	-0.010	8.264	-0.058	-0.058	0.000	0.000	0.000	0.000
73	A	83	VAL	0	0.033	0.019	8.025	0.122	0.122	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.014	-0.015	2.523	-1.781	0.220	1.251	-0.729	-2.523	-0.002
75	A	85	GLU	-1	-0.896	-0.965	3.144	-0.331	0.621	0.034	-0.335	-0.651	-0.001
76	A	86	GLU	-1	-0.883	-0.952	2.171	-17.772	-12.637	7.719	-6.202	-6.652	-0.076
77	A	87	ASN	0	-0.061	-0.041	3.709	0.741	1.107	0.001	-0.033	-0.333	0.000
78	A	88	GLY	0	0.003	0.003	6.302	0.153	0.153	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.893	-0.934	6.769	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	90	GLU	-1	-0.936	-0.963	6.084	-0.390	-0.390	0.000	0.000	0.000	0.000
81	A	91	ILE	0	-0.059	-0.023	4.241	-0.145	0.229	0.013	-0.071	-0.315	0.000
82	A	92	THR	0	0.021	0.014	6.809	0.184	0.184	0.000	0.000	0.000	0.000
83	A	93	VAL	0	0.007	0.009	7.714	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.011	0.007	10.378	-0.057	-0.057	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.850	0.917	14.018	-0.152	-0.152	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.894	-0.955	16.755	0.095	0.095	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.030	-0.008	20.487	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.956	0.970	23.192	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.925	0.961	26.684	-0.054	-0.054	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.017	-0.005	29.798	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.003	-0.003	28.540	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.936	-0.966	25.330	0.072	0.072	0.000	0.000	0.000	0.000
93	A	103	ASN	0	0.005	0.012	19.517	0.009	0.009	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.053	-0.017	20.321	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	TYR	0	0.049	0.021	14.152	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	106	TYR	0	0.005	0.005	14.871	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.041	0.006	9.255	0.075	0.075	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.042	-0.032	9.758	0.039	0.039	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.030	0.026	12.718	-0.052	-0.052	0.000	0.000	0.000	0.000
100	A	110	SER	0	-0.026	-0.009	15.493	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.018	0.007	16.351	0.029	0.029	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.005	-0.006	13.726	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.936	0.979	16.911	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.055	0.018	13.044	0.014	0.014	0.000	0.000	0.000	0.000
105	A	115	LYS	1	0.854	0.912	13.041	0.016	0.016	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.789	-0.905	12.514	0.101	0.101	0.000	0.000	0.000	0.000
107	A	117	ILE	0	-0.018	0.002	8.784	0.032	0.032	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.870	0.916	8.130	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.874	-0.930	8.284	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.844	0.947	4.688	-1.034	-0.809	0.003	-0.039	-0.188	0.000
111	A	121	PHE	0	-0.037	-0.026	2.324	-1.647	-0.860	2.356	-0.644	-2.499	-0.002
112	A	122	ALA	0	0.064	0.031	4.699	-0.064	-0.044	-0.001	-0.001	-0.018	0.000
113	A	123	GLY	0	-0.018	0.012	6.680	0.071	0.071	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.019	-0.029	3.037	-0.540	-0.173	0.078	-0.086	-0.359	0.000
115	A	125	GLY	0	0.019	0.011	6.406	0.086	0.086	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.024	-0.020	4.258	-0.049	0.070	-0.001	-0.015	-0.104	0.000
117	A	127	GLY	0	0.028	0.015	8.062	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.070	-0.022	10.745	0.005	0.005	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.833	-0.930	13.021	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	130	PHE	0	-0.074	-0.028	10.469	0.019	0.019	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.032	-0.025	8.835	0.036	0.036	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.012	-0.011	7.932	0.015	0.015	0.000	0.000	0.000	0.000
123	A	133	ILE	0	-0.048	-0.008	10.716	0.015	0.015	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.020	-0.011	13.331	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.082	0.036	16.487	0.008	0.008	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.017	-0.009	19.940	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.020	0.013	23.091	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	138	GLN	0	0.004	-0.006	17.604	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.003	0.015	19.976	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.839	-0.930	22.661	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.869	0.921	22.392	0.019	0.019	0.000	0.000	0.000	0.000
132	A	142	ILE	0	-0.048	-0.008	20.227	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.046	-0.017	23.781	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.027	-0.005	26.753	0.001	0.001	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.025	0.005	25.529	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1023	TYR	0	0.032	0.013	20.946	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1024	GLN	0	0.068	0.014	22.074	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1025	ARG	1	0.999	1.008	13.156	0.221	0.221	0.000	0.000	0.000	0.000
139	A	1026	VAL	0	0.039	0.034	18.142	0.006	0.006	0.000	0.000	0.000	0.000
140	A	1027	ASN	0	-0.005	-0.015	19.978	0.012	0.012	0.000	0.000	0.000	0.000
141	A	1028	GLU	-1	-0.964	-0.978	21.403	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	1029	SER	0	-0.012	-0.013	16.992	0.017	0.017	0.000	0.000	0.000	0.000
143	A	1030	PHE	0	-0.004	-0.007	20.052	0.011	0.011	0.000	0.000	0.000	0.000
144	A	1031	ASN	0	0.028	0.023	22.293	0.009	0.009	0.000	0.000	0.000	0.000
145	A	1032	ARG	1	0.958	0.986	16.356	0.013	0.013	0.000	0.000	0.000	0.000
146	A	1033	PHE	0	0.025	-0.003	16.091	0.011	0.011	0.000	0.000	0.000	0.000
147	A	1034	ILE	0	0.027	0.023	22.112	0.006	0.006	0.000	0.000	0.000	0.000
148	A	1035	SER	0	-0.038	-0.014	25.740	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1036	LEU	0	-0.001	0.006	20.905	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1037	LEU	0	-0.011	-0.010	23.963	0.004	0.004	0.000	0.000	0.000	0.000
151	A	1038	PHE	0	-0.111	-0.064	26.230	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1039	PHE	0	-0.030	-0.018	28.507	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1040	GLY	0	0.015	-0.012	29.394	0.000	0.000	0.000	0.000	0.000	0.000
154	A	1041	GLY	0	-0.067	-0.023	31.039	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	1042	GLU	-1	-0.820	-0.894	29.219	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	1043	GLY	0	-0.019	-0.003	27.528	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1044	ARG	1	0.830	0.916	28.060	0.019	0.019	0.000	0.000	0.000	0.000
158	A	1045	LEU	0	0.064	0.039	23.833	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1060	GLU	-1	-0.962	-0.992	30.802	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	1061	ILE	0	0.024	0.019	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1062	SER	0	-0.052	-0.029	30.878	0.003	0.003	0.000	0.000	0.000	0.000
162	A	1063	ILE	0	0.001	-0.004	28.797	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1064	ARG	1	0.851	0.924	32.115	0.013	0.013	0.000	0.000	0.000	0.000
164	A	1065	LYS	1	0.939	0.988	33.090	0.005	0.005	0.000	0.000	0.000	0.000
165	A	1066	PRO	0	0.084	0.029	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	1067	GLY	0	0.000	0.018	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	1068	ARG	1	0.899	0.951	37.919	0.005	0.005	0.000	0.000	0.000	0.000
168	A	1069	ARG	1	0.962	0.976	38.904	0.009	0.009	0.000	0.000	0.000	0.000
169	A	1070	ASP	-1	-0.862	-0.952	35.669	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	1071	GLN	0	0.010	0.008	36.049	0.001	0.001	0.000	0.000	0.000	0.000
171	A	1072	LYS	1	1.004	1.008	35.293	0.020	0.020	0.000	0.000	0.000	0.000
172	A	1073	LEU	0	0.036	0.027	29.977	0.002	0.002	0.000	0.000	0.000	0.000
173	A	1074	SER	0	0.001	-0.006	33.790	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1075	LEU	0	-0.024	-0.010	36.767	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1076	LEU	0	0.000	0.010	32.026	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1077	SER	0	0.037	0.007	34.970	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1078	GLY	0	0.036	0.014	34.192	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1079	GLY	0	0.093	0.042	31.538	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1080	GLU	-1	-0.881	-0.974	30.034	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	1081	LYS	1	0.868	0.937	29.457	0.008	0.008	0.000	0.000	0.000	0.000
181	A	1082	ALA	0	0.048	0.037	27.377	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	1083	LEU	0	-0.009	0.003	25.505	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	1084	VAL	0	-0.020	-0.001	24.509	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1085	GLY	0	0.033	0.013	24.602	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	1086	LEU	0	-0.001	-0.008	20.482	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	1087	ALA	0	-0.024	-0.010	20.004	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	1088	LEU	0	-0.011	-0.010	20.298	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	1089	LEU	0	-0.020	0.001	15.604	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	1090	PHE	0	0.041	-0.004	15.408	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	1091	ALA	0	-0.019	0.007	15.489	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	1092	LEU	0	-0.013	-0.021	16.777	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	1093	MET	0	-0.013	0.011	10.448	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	1094	GLU	-1	-0.914	-0.963	12.002	-0.207	-0.207	0.000	0.000	0.000	0.000
194	A	1095	ILE	0	-0.102	-0.062	13.768	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	1096	LYS	1	0.914	0.984	12.056	0.133	0.133	0.000	0.000	0.000	0.000
196	A	1097	PRO	0	0.071	0.030	8.069	0.015	0.015	0.000	0.000	0.000	0.000
197	A	1098	SER	0	0.066	0.019	5.461	0.103	0.103	0.000	0.000	0.000	0.000
198	A	1099	PRO	0	-0.018	0.038	2.169	-1.324	-0.941	3.401	-0.855	-2.929	0.005
199	A	1100	PHE	0	0.028	0.000	4.290	0.038	0.323	0.002	-0.091	-0.196	0.000
200	A	1101	TYR	0	0.003	-0.013	7.143	0.067	0.067	0.000	0.000	0.000	0.000
201	A	1102	VAL	0	-0.052	-0.024	10.415	0.031	0.031	0.000	0.000	0.000	0.000
202	A	1103	LEU	0	-0.043	-0.019	13.063	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	1104	ASP	-1	-0.900	-0.974	16.654	0.032	0.032	0.000	0.000	0.000	0.000
204	A	1105	GLU	-1	-0.853	-0.929	19.051	0.017	0.017	0.000	0.000	0.000	0.000
205	A	1106	VAL	0	-0.058	-0.026	19.513	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	1107	ASP	-1	-0.856	-0.942	22.714	0.013	0.013	0.000	0.000	0.000	0.000
207	A	1108	SER	0	0.043	0.031	25.507	0.002	0.002	0.000	0.000	0.000	0.000
208	A	1109	PRO	0	-0.063	-0.034	27.326	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1110	LEU	0	-0.076	-0.027	25.403	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1111	ASP	-1	-0.798	-0.887	29.820	0.009	0.009	0.000	0.000	0.000	0.000
211	A	1112	ASP	-1	-0.812	-0.932	30.887	0.017	0.017	0.000	0.000	0.000	0.000
212	A	1113	TYR	0	-0.080	-0.025	30.996	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1114	ASN	0	-0.043	-0.056	29.185	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1115	ALA	0	0.043	0.033	26.902	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1116	GLU	-1	-0.856	-0.935	25.901	0.030	0.030	0.000	0.000	0.000	0.000
216	A	1117	ARG	1	0.809	0.915	26.056	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	1118	PHE	0	0.038	0.018	19.788	0.001	0.001	0.000	0.000	0.000	0.000
218	A	1119	LYS	1	0.938	0.989	21.416	-0.037	-0.037	0.000	0.000	0.000	0.000
219	A	1120	ARG	1	0.877	0.944	21.034	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	1121	LEU	0	-0.024	-0.012	18.533	0.006	0.006	0.000	0.000	0.000	0.000
221	A	1122	LEU	0	0.040	0.011	15.942	0.004	0.004	0.000	0.000	0.000	0.000
222	A	1123	LYS	1	0.958	0.988	15.896	-0.054	-0.054	0.000	0.000	0.000	0.000
223	A	1124	GLU	-1	-0.896	-0.928	16.271	0.088	0.088	0.000	0.000	0.000	0.000
224	A	1125	ASN	0	0.020	0.008	13.318	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	1126	SER	0	-0.058	-0.026	11.743	0.027	0.027	0.000	0.000	0.000	0.000
226	A	1127	LYS	1	0.781	0.877	11.148	-0.047	-0.047	0.000	0.000	0.000	0.000
227	A	1128	HIS	0	0.003	-0.002	8.459	0.166	0.166	0.000	0.000	0.000	0.000
228	A	1129	THR	0	-0.011	0.011	6.909	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	1130	GLN	0	0.032	0.060	5.809	-0.314	-0.314	0.000	0.000	0.000	0.000
230	A	1131	PHE	0	0.002	-0.021	9.034	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	1132	ILE	0	-0.005	0.012	9.874	0.027	0.027	0.000	0.000	0.000	0.000
232	A	1133	VAL	0	-0.009	-0.017	13.442	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	1134	ILE	0	-0.021	0.001	17.126	0.009	0.009	0.000	0.000	0.000	0.000
234	A	1135	THR	0	0.045	0.018	19.579	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	1136	HIS	0	-0.057	-0.041	23.003	0.003	0.003	0.000	0.000	0.000	0.000
236	A	1137	ASN	0	0.057	0.039	25.833	0.002	0.002	0.000	0.000	0.000	0.000
237	A	1138	LYS	1	0.986	0.947	26.171	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	1139	ILE	0	0.048	0.049	26.521	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1140	VAL	0	-0.010	-0.015	21.716	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1141	MET	0	-0.056	-0.026	22.293	0.003	0.003	0.000	0.000	0.000	0.000
241	A	1142	GLU	-1	-0.919	-0.951	22.842	0.044	0.044	0.000	0.000	0.000	0.000
242	A	1143	ALA	0	-0.125	-0.086	19.160	0.006	0.006	0.000	0.000	0.000	0.000
243	A	1144	ALA	0	-0.051	-0.012	18.185	0.009	0.009	0.000	0.000	0.000	0.000
244	A	1145	ASP	-1	-0.858	-0.928	15.952	0.126	0.126	0.000	0.000	0.000	0.000
245	A	1146	LEU	0	-0.018	-0.011	15.031	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1147	LEU	0	0.036	0.018	17.963	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	1148	HIS	0	-0.006	-0.005	15.842	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1149	GLY	0	0.009	0.025	20.516	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	1150	VAL	0	-0.034	-0.029	21.615	0.003	0.003	0.000	0.000	0.000	0.000
250	A	1151	THR	0	-0.038	-0.032	24.425	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1152	MET	0	0.009	0.009	27.542	0.003	0.003	0.000	0.000	0.000	0.000
252	A	1153	VAL	0	-0.014	0.013	29.648	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	1154	ASN	0	0.048	0.035	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1155	GLY	0	0.037	0.001	31.701	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1156	VAL	0	-0.058	-0.030	28.611	0.004	0.004	0.000	0.000	0.000	0.000
256	A	1157	SER	0	0.014	0.010	24.944	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	1158	ALA	0	-0.034	-0.016	24.553	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1159	ILE	0	-0.001	-0.008	19.254	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	1160	VAL	0	-0.024	-0.009	22.418	0.002	0.002	0.000	0.000	0.000	0.000
260	A	1161	PRO	0	0.005	-0.004	20.035	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1162	VAL	0	-0.058	-0.016	21.887	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1163	GLU	-1	-0.892	-0.960	23.925	0.059	0.059	0.000	0.000	0.000	0.000
263	A	1164	VAL	0	-0.058	-0.010	24.511	-0.004	-0.004	0.000	0.000	0.000	0.000

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