FMO DATABASE

FMODB ID: 94Y22

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	OptHSide
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	-3426850.500812
FMO2-HF: Nuclear repulsion	3325362.322666
FMO2-HF: Total energy	-101488.178146
FMO2-MP2: Total energy	-101788.774797

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.
-17.488	-3.263	10.268	-8.684	-15.81	-0.055

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 : -0.052 / q_NPA : -0.017

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	-0.032	-0.011	3.621	-1.585	1.005	-0.014	-1.170	-1.406	0.002
4	A	4	LYS	1	0.884	0.922	5.466	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.950	8.169	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.023	0.021	10.383	0.089	0.089	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.013	0.000	12.812	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.008	0.007	15.994	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	LYS	1	1.006	0.978	18.936	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.044	0.036	22.296	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.023	0.012	19.684	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.924	22.114	-0.044	-0.044	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.001	-0.007	25.069	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.020	0.009	21.909	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.025	0.009	24.539	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.898	0.940	26.429	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.029	-0.024	22.723	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.020	0.004	20.336	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	-0.009	15.618	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.010	0.009	14.690	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.024	0.016	13.019	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.006	-0.016	9.759	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.051	0.030	11.266	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.841	-0.910	8.132	0.292	0.292	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.892	0.942	9.069	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.025	0.021	11.705	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.011	0.011	12.706	0.022	0.022	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.001	0.000	15.193	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.019	-0.010	15.483	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.038	0.014	19.491	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.052	0.013	23.277	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.015	-0.016	26.173	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.041	0.007	27.997	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.018	0.004	29.950	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.039	0.014	25.426	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.076	0.049	26.212	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.865	0.949	21.636	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.008	-0.006	20.672	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.006	-0.023	19.711	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.041	0.029	15.490	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.045	0.018	15.016	0.019	0.019	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.825	-0.904	15.304	0.042	0.042	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.001	0.005	16.274	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.015	0.004	10.188	0.029	0.029	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.886	0.930	12.149	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.010	0.001	13.994	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.045	-0.006	11.223	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.009	0.014	6.212	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.001	-0.002	12.244	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.976	-0.980	14.895	0.010	0.010	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.907	0.958	26.852	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	62	PHE	0	0.043	0.002	27.560	0.003	0.003	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.888	-0.925	28.319	0.034	0.034	0.000	0.000	0.000	0.000
54	A	64	MET	0	0.019	0.006	22.413	0.001	0.001	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.058	-0.030	24.464	0.008	0.008	0.000	0.000	0.000	0.000
56	A	66	PHE	0	-0.025	0.004	26.844	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.065	0.018	28.622	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.016	0.023	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.076	-0.076	33.047	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.881	-0.915	34.958	0.032	0.032	0.000	0.000	0.000	0.000
61	A	71	ASN	0	-0.006	-0.003	35.581	0.001	0.001	0.000	0.000	0.000	0.000
62	A	72	LEU	0	0.009	0.007	30.455	0.002	0.002	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.021	0.033	33.871	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.023	0.011	32.617	0.003	0.003	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.044	-0.015	27.853	0.001	0.001	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.017	0.004	29.692	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.070	-0.057	24.853	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	78	ALA	0	0.006	0.024	22.205	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.031	-0.045	16.705	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.059	-0.028	14.466	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.877	-0.930	12.980	0.289	0.289	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.009	-0.005	8.411	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	83	VAL	0	0.021	0.012	7.963	0.143	0.143	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.025	-0.009	2.601	-1.497	0.152	1.385	-0.674	-2.360	-0.002
75	A	85	GLU	-1	-0.846	-0.946	3.027	-0.596	0.353	0.053	-0.343	-0.659	-0.001
76	A	86	GLU	-1	-0.844	-0.905	2.308	-9.336	-4.101	4.335	-4.768	-4.803	-0.051
77	A	87	ASN	0	-0.058	-0.032	3.739	0.473	0.823	0.003	-0.032	-0.322	0.000
78	A	88	GLY	0	0.006	0.004	6.299	0.082	0.082	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.908	-0.943	6.791	0.100	0.100	0.000	0.000	0.000	0.000
80	A	90	GLU	-1	-0.932	-0.960	5.972	-0.204	-0.204	0.000	0.000	0.000	0.000
81	A	91	ILE	0	-0.060	-0.019	4.094	-0.243	0.212	0.028	-0.097	-0.386	0.000
82	A	92	THR	0	0.007	0.002	6.662	0.159	0.159	0.000	0.000	0.000	0.000
83	A	93	VAL	0	0.006	0.008	7.524	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.006	0.007	10.176	-0.056	-0.056	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.830	0.908	13.835	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.839	-0.926	16.759	0.098	0.098	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.048	-0.015	20.536	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.876	0.930	23.252	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.865	0.900	26.746	-0.051	-0.051	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.009	0.002	29.846	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.029	-0.021	28.583	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.890	-0.928	25.363	0.077	0.077	0.000	0.000	0.000	0.000
93	A	103	ASN	0	0.021	0.017	19.357	0.007	0.007	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.045	-0.015	20.197	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	105	TYR	0	0.021	0.006	14.012	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	106	TYR	0	0.014	0.006	14.693	-0.033	-0.033	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.024	0.001	9.346	0.069	0.069	0.000	0.000	0.000	0.000
98	A	108	ASN	0	-0.004	-0.014	9.460	0.080	0.080	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.029	0.027	12.413	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	110	SER	0	-0.020	-0.001	15.215	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.013	0.001	16.116	0.025	0.025	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.009	-0.009	13.328	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.931	0.977	16.706	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.052	0.019	13.088	0.010	0.010	0.000	0.000	0.000	0.000
105	A	115	LYS	1	0.745	0.838	12.870	0.073	0.073	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.802	-0.914	12.239	0.049	0.049	0.000	0.000	0.000	0.000
107	A	117	ILE	0	-0.006	0.010	8.699	0.014	0.014	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.863	0.904	7.898	0.013	0.013	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.794	-0.861	8.122	-0.178	-0.178	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.771	0.857	3.782	-1.156	-0.711	0.039	-0.115	-0.369	0.000
111	A	121	PHE	0	-0.026	-0.006	2.551	-2.546	-1.881	3.077	-0.799	-2.943	-0.005
112	A	122	ALA	0	0.060	0.028	4.504	0.077	0.109	-0.001	-0.003	-0.028	0.000
113	A	123	GLY	0	-0.013	0.015	6.626	0.116	0.116	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.031	-0.035	3.369	-0.438	-0.131	0.033	-0.076	-0.263	0.000
115	A	125	GLY	0	0.030	0.028	6.837	0.099	0.099	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.031	-0.018	4.580	0.019	0.104	-0.001	-0.005	-0.079	0.000
117	A	127	GLY	0	0.042	0.024	8.482	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.038	-0.022	10.981	0.024	0.024	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.844	-0.928	13.294	-0.175	-0.175	0.000	0.000	0.000	0.000
120	A	130	PHE	0	-0.071	-0.020	11.078	0.024	0.024	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.018	-0.033	9.124	0.054	0.054	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.017	-0.022	8.048	0.023	0.023	0.000	0.000	0.000	0.000
123	A	133	ILE	0	-0.044	-0.009	11.044	0.018	0.018	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.024	-0.010	13.795	0.005	0.005	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.090	0.042	16.902	0.009	0.009	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.012	-0.024	20.404	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.033	0.016	23.548	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	138	GLN	0	0.006	-0.012	17.987	0.008	0.008	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.024	0.028	20.566	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.838	-0.917	22.956	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.863	0.924	22.033	0.060	0.060	0.000	0.000	0.000	0.000
132	A	142	ILE	0	-0.031	0.001	20.380	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.033	-0.012	23.919	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.097	-0.050	26.903	0.006	0.006	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.011	0.017	25.643	0.003	0.003	0.000	0.000	0.000	0.000
136	A	1023	TYR	0	0.024	0.008	20.971	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1024	GLN	0	0.067	0.013	22.077	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	1025	ARG	1	0.934	0.962	13.125	0.271	0.271	0.000	0.000	0.000	0.000
139	A	1026	VAL	0	0.038	0.028	18.159	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1027	ASN	0	-0.010	-0.018	19.972	0.014	0.014	0.000	0.000	0.000	0.000
141	A	1028	GLU	-1	-0.957	-0.971	21.515	-0.071	-0.071	0.000	0.000	0.000	0.000
142	A	1029	SER	0	-0.014	-0.022	16.984	0.020	0.020	0.000	0.000	0.000	0.000
143	A	1030	PHE	0	-0.012	-0.018	20.036	0.011	0.011	0.000	0.000	0.000	0.000
144	A	1031	ASN	0	0.020	0.020	22.276	0.011	0.011	0.000	0.000	0.000	0.000
145	A	1032	ARG	1	0.931	0.970	16.188	0.057	0.057	0.000	0.000	0.000	0.000
146	A	1033	PHE	0	0.030	-0.004	15.880	0.012	0.012	0.000	0.000	0.000	0.000
147	A	1034	ILE	0	0.024	0.020	22.085	0.007	0.007	0.000	0.000	0.000	0.000
148	A	1035	SER	0	-0.035	-0.013	25.714	0.004	0.004	0.000	0.000	0.000	0.000
149	A	1036	LEU	0	0.006	0.012	20.762	0.005	0.005	0.000	0.000	0.000	0.000
150	A	1037	LEU	0	-0.007	0.004	23.901	0.006	0.006	0.000	0.000	0.000	0.000
151	A	1038	PHE	0	-0.093	-0.057	26.198	0.004	0.004	0.000	0.000	0.000	0.000
152	A	1039	PHE	0	-0.028	-0.019	28.100	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1040	GLY	0	0.017	-0.012	29.373	0.002	0.002	0.000	0.000	0.000	0.000
154	A	1041	GLY	0	-0.059	-0.018	31.002	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1042	GLU	-1	-0.766	-0.858	29.220	-0.034	-0.034	0.000	0.000	0.000	0.000
156	A	1043	GLY	0	-0.019	-0.010	27.513	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1044	ARG	1	0.753	0.840	28.043	0.036	0.036	0.000	0.000	0.000	0.000
158	A	1045	LEU	0	0.053	0.037	23.812	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1060	GLU	-1	-0.866	-0.934	31.069	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	1061	ILE	0	0.030	0.017	27.507	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1062	SER	0	-0.050	-0.040	30.864	0.005	0.005	0.000	0.000	0.000	0.000
162	A	1063	ILE	0	-0.020	-0.012	28.736	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	1064	ARG	1	0.842	0.920	32.094	0.027	0.027	0.000	0.000	0.000	0.000
164	A	1065	LYS	1	0.880	0.945	33.065	0.023	0.023	0.000	0.000	0.000	0.000
165	A	1066	PRO	0	0.086	0.032	32.826	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1067	GLY	0	-0.004	0.016	35.356	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1068	ARG	1	0.899	0.951	37.835	0.018	0.018	0.000	0.000	0.000	0.000
168	A	1069	ARG	1	0.978	0.985	38.879	0.020	0.020	0.000	0.000	0.000	0.000
169	A	1070	ASP	-1	-0.799	-0.881	35.847	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	1071	GLN	0	-0.026	-0.004	35.920	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1072	LYS	1	0.924	0.958	35.274	0.038	0.038	0.000	0.000	0.000	0.000
172	A	1073	LEU	0	0.033	0.022	29.863	0.003	0.003	0.000	0.000	0.000	0.000
173	A	1074	SER	0	0.028	0.009	33.772	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1075	LEU	0	-0.001	0.004	36.749	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1076	LEU	0	0.007	0.015	31.961	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1077	SER	0	0.029	-0.001	34.972	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1078	GLY	0	0.046	0.023	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1079	GLY	0	0.098	0.044	31.546	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1080	GLU	-1	-0.829	-0.914	30.006	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	1081	LYS	1	0.835	0.916	29.430	0.026	0.026	0.000	0.000	0.000	0.000
181	A	1082	ALA	0	0.035	0.029	27.621	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	1083	LEU	0	-0.016	0.007	25.521	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	1084	VAL	0	0.003	-0.002	24.483	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	1085	GLY	0	0.023	0.012	24.581	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	1086	LEU	0	0.004	-0.003	20.563	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	1087	ALA	0	-0.020	-0.009	19.981	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	1088	LEU	0	-0.026	-0.016	20.278	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	1089	LEU	0	-0.014	0.007	15.906	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	1090	PHE	0	0.036	-0.012	14.972	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	1091	ALA	0	-0.027	0.004	15.471	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	1092	LEU	0	0.003	-0.012	16.767	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	1093	MET	0	-0.022	0.014	10.650	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	1094	GLU	-1	-0.883	-0.918	11.997	-0.263	-0.263	0.000	0.000	0.000	0.000
194	A	1095	ILE	0	-0.065	-0.047	13.773	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	1096	LYS	1	0.928	0.992	12.414	0.212	0.212	0.000	0.000	0.000	0.000
196	A	1097	PRO	0	0.075	0.050	8.069	0.012	0.012	0.000	0.000	0.000	0.000
197	A	1098	SER	0	0.037	0.009	5.740	0.084	0.084	0.000	0.000	0.000	0.000
198	A	1099	PRO	0	-0.021	0.022	2.265	-1.526	-0.275	1.331	-0.544	-2.038	0.002
199	A	1100	PHE	0	0.027	0.007	4.493	0.178	0.390	0.000	-0.058	-0.154	0.000
200	A	1101	TYR	0	-0.004	-0.014	7.627	0.080	0.080	0.000	0.000	0.000	0.000
201	A	1102	VAL	0	-0.047	-0.025	10.868	0.041	0.041	0.000	0.000	0.000	0.000
202	A	1103	LEU	0	-0.035	-0.013	13.628	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	1104	ASP	-1	-0.906	-0.974	17.183	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	1105	GLU	-1	-0.813	-0.911	19.630	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	1106	VAL	0	-0.028	-0.015	19.945	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	1107	ASP	-1	-0.828	-0.904	23.204	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	1108	SER	0	0.027	0.020	26.007	0.003	0.003	0.000	0.000	0.000	0.000
208	A	1109	PRO	0	-0.036	-0.021	27.851	0.002	0.002	0.000	0.000	0.000	0.000
209	A	1110	LEU	0	-0.076	-0.029	25.465	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1111	ASP	-1	-0.766	-0.862	29.788	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	1112	ASP	-1	-0.822	-0.938	30.852	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	1113	TYR	0	-0.053	-0.016	30.958	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1114	ASN	0	-0.032	-0.056	29.201	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1115	ALA	0	0.037	0.031	26.859	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1116	GLU	-1	-0.795	-0.897	25.864	0.006	0.006	0.000	0.000	0.000	0.000
216	A	1117	ARG	1	0.761	0.876	26.017	0.018	0.018	0.000	0.000	0.000	0.000
217	A	1118	PHE	0	0.036	0.009	19.712	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	1119	LYS	1	0.810	0.911	21.379	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	1120	ARG	1	0.864	0.930	20.994	0.011	0.011	0.000	0.000	0.000	0.000
220	A	1121	LEU	0	-0.039	-0.022	18.581	0.004	0.004	0.000	0.000	0.000	0.000
221	A	1122	LEU	0	0.041	0.015	15.900	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1123	LYS	1	0.881	0.964	15.856	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	1124	GLU	-1	-0.865	-0.907	16.230	0.036	0.036	0.000	0.000	0.000	0.000
224	A	1125	ASN	0	0.034	0.009	13.349	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	1126	SER	0	-0.054	-0.018	11.706	0.018	0.018	0.000	0.000	0.000	0.000
226	A	1127	LYS	1	0.779	0.884	11.105	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	1128	HIS	0	0.007	0.000	8.432	0.163	0.163	0.000	0.000	0.000	0.000
228	A	1129	THR	0	-0.032	-0.001	6.875	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	1130	GLN	0	0.027	0.052	6.020	-0.278	-0.278	0.000	0.000	0.000	0.000
230	A	1131	PHE	0	0.005	-0.020	8.995	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	1132	ILE	0	0.001	0.011	9.698	0.039	0.039	0.000	0.000	0.000	0.000
232	A	1133	VAL	0	-0.015	-0.019	13.533	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	1134	ILE	0	-0.009	0.005	17.254	0.014	0.014	0.000	0.000	0.000	0.000
234	A	1135	THR	0	0.009	-0.022	19.851	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	1136	HIS	0	-0.086	-0.064	23.211	0.006	0.006	0.000	0.000	0.000	0.000
236	A	1137	ASN	0	0.027	0.020	25.918	0.004	0.004	0.000	0.000	0.000	0.000
237	A	1138	LYS	1	0.994	0.951	26.261	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	1139	ILE	0	0.038	0.041	26.633	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1140	VAL	0	-0.001	0.000	21.632	0.001	0.001	0.000	0.000	0.000	0.000
240	A	1141	MET	0	-0.055	-0.018	22.254	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1142	GLU	-1	-0.858	-0.913	22.852	0.020	0.020	0.000	0.000	0.000	0.000
242	A	1143	ALA	0	-0.079	-0.054	19.165	0.006	0.006	0.000	0.000	0.000	0.000
243	A	1144	ALA	0	-0.040	-0.030	18.145	0.005	0.005	0.000	0.000	0.000	0.000
244	A	1145	ASP	-1	-0.845	-0.929	15.710	0.071	0.071	0.000	0.000	0.000	0.000
245	A	1146	LEU	0	-0.014	-0.001	15.052	0.005	0.005	0.000	0.000	0.000	0.000
246	A	1147	LEU	0	0.037	0.020	18.040	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	1148	HIS	0	0.006	-0.009	15.757	0.006	0.006	0.000	0.000	0.000	0.000
248	A	1149	GLY	0	0.009	0.023	20.589	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	1150	VAL	0	-0.032	-0.030	21.592	0.005	0.005	0.000	0.000	0.000	0.000
250	A	1151	THR	0	-0.039	-0.024	24.497	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1152	MET	0	-0.013	-0.006	27.607	0.004	0.004	0.000	0.000	0.000	0.000
252	A	1153	VAL	0	-0.006	0.022	29.714	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	1154	ASN	0	0.018	0.012	32.814	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1155	GLY	0	0.059	0.026	32.001	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1156	VAL	0	-0.056	-0.028	28.724	0.003	0.003	0.000	0.000	0.000	0.000
256	A	1157	SER	0	-0.007	-0.009	24.919	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	1158	ALA	0	-0.021	-0.006	24.616	0.005	0.005	0.000	0.000	0.000	0.000
258	A	1159	ILE	0	-0.017	-0.011	19.123	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	1160	VAL	0	-0.003	-0.008	22.480	0.004	0.004	0.000	0.000	0.000	0.000
260	A	1161	PRO	0	0.003	0.005	19.997	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	1162	VAL	0	-0.057	-0.022	21.950	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1163	GLU	-1	-0.894	-0.951	23.993	0.041	0.041	0.000	0.000	0.000	0.000
263	A	1164	VAL	0	-0.053	-0.016	24.539	-0.003	-0.003	0.000	0.000	0.000	0.000

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