FMO DATABASE

FMODB ID: MVM2Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3435788.743183
FMO2-HF: Nuclear repulsion	3334299.177104
FMO2-HF: Total energy	-101489.566078
FMO2-MP2: Total energy	-101790.162369

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.
-17.899	-5.148	13.474	-9.076	-17.147	-0.063

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 : -0.043 / q_NPA : -0.015

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	-0.009	0.003	3.701	-0.679	1.171	0.006	-0.742	-1.114	0.001
4	A	4	LYS	1	0.804	0.885	5.357	-0.393	-0.360	-0.001	-0.004	-0.027	0.000
5	A	5	LYS	1	0.819	0.891	8.337	-0.395	-0.395	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.029	0.021	10.136	0.129	0.129	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.021	-0.004	12.709	-0.071	-0.071	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.014	0.004	16.037	0.010	0.010	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.969	0.979	18.964	-0.127	-0.127	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.044	0.022	22.371	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.036	0.024	19.926	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.854	0.904	22.453	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.048	0.012	24.970	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.006	0.001	21.723	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.023	0.010	24.343	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.870	0.914	26.755	-0.059	-0.059	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.017	-0.016	23.076	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.006	0.009	20.684	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.019	-0.009	15.489	0.020	0.020	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.003	0.009	14.791	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.044	0.020	12.931	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.040	-0.029	9.688	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.052	0.026	10.976	0.010	0.010	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.810	-0.899	8.180	0.270	0.270	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.868	0.949	9.460	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.016	0.002	11.982	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.018	0.012	12.347	0.034	0.034	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.006	0.004	14.894	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.004	-0.006	15.450	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.048	0.018	19.625	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.056	0.015	23.453	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.008	-0.007	26.363	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.060	0.020	28.315	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.009	0.001	29.856	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.005	-0.015	26.003	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.007	0.013	25.552	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.825	0.922	21.208	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.031	0.016	20.377	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.011	0.001	19.774	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ILE	0	0.041	0.020	15.542	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.023	0.008	15.266	0.027	0.027	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.813	-0.892	15.721	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.005	0.007	16.038	0.006	0.006	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.023	0.007	10.460	0.032	0.032	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.874	0.929	12.138	0.016	0.016	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.007	0.000	14.419	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.029	-0.008	11.252	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.035	0.034	6.141	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.035	0.017	12.104	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.907	-0.954	15.451	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.881	0.949	26.685	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	62	PHE	0	0.013	-0.013	27.431	0.005	0.005	0.000	0.000	0.000	0.000
53	A	63	ASP	-1	-0.849	-0.920	28.082	0.035	0.035	0.000	0.000	0.000	0.000
54	A	64	MET	0	-0.012	0.005	22.617	0.003	0.003	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.024	-0.007	24.690	0.011	0.011	0.000	0.000	0.000	0.000
56	A	66	PHE	0	-0.010	0.024	26.755	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	67	ALA	0	0.046	0.012	28.505	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	GLY	0	0.004	0.011	32.038	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	69	SER	0	-0.063	-0.072	32.875	0.001	0.001	0.000	0.000	0.000	0.000
60	A	70	GLU	-1	-0.844	-0.901	34.823	0.047	0.047	0.000	0.000	0.000	0.000
61	A	71	ASN	0	-0.003	0.012	35.390	0.002	0.002	0.000	0.000	0.000	0.000
62	A	72	LEU	0	-0.021	-0.011	30.678	0.004	0.004	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.035	0.030	33.663	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	74	PRO	0	0.009	0.003	32.476	0.004	0.004	0.000	0.000	0.000	0.000
65	A	75	ALA	0	-0.034	-0.006	27.575	0.002	0.002	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.035	0.013	29.684	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	77	SER	0	-0.065	-0.051	24.497	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.023	0.014	22.284	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	79	TYR	0	-0.021	-0.045	16.169	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.040	-0.019	14.536	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.859	-0.920	12.449	0.416	0.416	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.016	-0.001	8.380	-0.076	-0.076	0.000	0.000	0.000	0.000
73	A	83	VAL	0	0.008	0.001	7.884	0.116	0.116	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.030	0.005	2.479	-1.472	0.247	1.615	-0.697	-2.638	-0.001
75	A	85	GLU	-1	-0.828	-0.907	3.307	-0.109	0.645	0.013	-0.234	-0.533	-0.001
76	A	86	GLU	-1	-0.801	-0.864	2.097	-11.893	-7.042	7.507	-6.190	-6.168	-0.055
77	A	87	ASN	0	-0.051	-0.043	3.161	1.002	0.852	0.007	0.571	-0.428	-0.001
78	A	88	GLY	0	0.014	0.016	6.135	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.906	-0.943	7.430	0.268	0.268	0.000	0.000	0.000	0.000
80	A	90	GLU	-1	-0.827	-0.914	6.080	0.364	0.364	0.000	0.000	0.000	0.000
81	A	91	ILE	0	-0.040	-0.018	4.046	-0.519	0.055	0.053	-0.132	-0.494	0.000
82	A	92	THR	0	-0.009	0.001	6.343	0.278	0.334	-0.001	-0.004	-0.050	0.000
83	A	93	VAL	0	0.002	-0.001	7.013	-0.072	-0.072	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.010	0.008	9.786	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	95	ARG	1	0.801	0.897	13.475	-0.145	-0.145	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.827	-0.908	16.528	0.132	0.132	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.036	-0.020	20.269	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	98	LYS	1	0.860	0.924	23.269	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	99	ARG	1	0.816	0.866	26.760	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	100	THR	0	-0.010	0.002	29.598	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	101	GLY	0	-0.034	-0.023	29.120	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.840	-0.911	24.698	0.086	0.086	0.000	0.000	0.000	0.000
93	A	103	ASN	0	0.019	0.026	19.045	0.008	0.008	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.036	-0.018	20.184	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	105	TYR	0	0.013	-0.022	13.924	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	106	TYR	0	-0.005	-0.005	14.660	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.020	0.008	8.772	0.069	0.069	0.000	0.000	0.000	0.000
98	A	108	ASN	0	0.005	-0.011	9.067	0.073	0.073	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.023	0.024	11.891	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	110	SER	0	-0.006	0.007	14.876	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	111	PRO	0	-0.020	-0.008	15.667	0.027	0.027	0.000	0.000	0.000	0.000
102	A	112	VAL	0	-0.017	-0.013	13.173	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.924	0.970	16.464	0.043	0.043	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.042	0.017	13.354	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	115	LYS	1	0.756	0.848	12.743	0.214	0.214	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.791	-0.907	11.883	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	117	ILE	0	0.000	0.006	8.838	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.802	0.885	7.748	0.056	0.056	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.790	-0.866	8.000	-0.427	-0.427	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.749	0.838	3.061	0.081	0.781	0.093	-0.185	-0.608	-0.001
111	A	121	PHE	0	0.023	0.005	2.981	-3.959	-3.371	3.607	-0.942	-3.253	-0.005
112	A	122	ALA	0	0.026	0.027	4.443	0.095	0.120	-0.001	-0.002	-0.022	0.000
113	A	123	GLY	0	-0.033	-0.003	6.026	0.198	0.198	0.000	0.000	0.000	0.000
114	A	124	THR	0	-0.033	-0.034	3.812	-0.204	-0.061	0.002	-0.028	-0.118	0.000
115	A	125	GLY	0	0.073	0.046	7.165	0.119	0.119	0.000	0.000	0.000	0.000
116	A	126	LEU	0	-0.046	-0.024	4.913	0.162	0.162	0.000	0.000	0.000	0.000
117	A	127	GLY	0	0.043	0.019	8.901	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	128	VAL	0	-0.042	-0.005	11.149	0.016	0.016	0.000	0.000	0.000	0.000
119	A	129	ASP	-1	-0.771	-0.910	13.228	-0.285	-0.285	0.000	0.000	0.000	0.000
120	A	130	PHE	0	-0.083	-0.024	11.305	0.026	0.026	0.000	0.000	0.000	0.000
121	A	131	TYR	0	-0.036	-0.051	9.215	0.078	0.078	0.000	0.000	0.000	0.000
122	A	132	SER	0	-0.029	-0.012	8.413	0.027	0.027	0.000	0.000	0.000	0.000
123	A	133	ILE	0	-0.046	-0.016	11.392	0.042	0.042	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.002	0.003	14.521	0.006	0.006	0.000	0.000	0.000	0.000
125	A	135	GLY	0	0.104	0.061	17.591	0.013	0.013	0.000	0.000	0.000	0.000
126	A	136	GLN	0	-0.040	-0.040	21.044	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	137	GLY	0	0.073	0.036	24.399	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	138	GLN	0	-0.025	-0.017	18.395	0.008	0.008	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.015	0.021	20.939	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	140	ASP	-1	-0.830	-0.900	23.583	-0.063	-0.063	0.000	0.000	0.000	0.000
131	A	141	ARG	1	0.841	0.898	22.066	0.094	0.094	0.000	0.000	0.000	0.000
132	A	142	ILE	0	-0.011	0.009	20.654	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	143	VAL	0	-0.034	-0.024	24.300	0.000	0.000	0.000	0.000	0.000	0.000
134	A	144	ASN	0	-0.092	-0.046	27.370	0.009	0.009	0.000	0.000	0.000	0.000
135	A	145	ALA	0	-0.031	0.006	25.487	0.003	0.003	0.000	0.000	0.000	0.000
136	A	1023	TYR	0	0.004	0.000	21.325	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	1024	GLN	0	0.050	0.005	22.306	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	1025	ARG	1	0.928	0.952	13.409	0.319	0.319	0.000	0.000	0.000	0.000
139	A	1026	VAL	0	0.031	0.037	18.218	0.007	0.007	0.000	0.000	0.000	0.000
140	A	1027	ASN	0	0.031	0.003	19.961	0.016	0.016	0.000	0.000	0.000	0.000
141	A	1028	GLU	-1	-0.960	-0.973	21.322	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	1029	SER	0	0.001	-0.037	16.774	0.026	0.026	0.000	0.000	0.000	0.000
143	A	1030	PHE	0	-0.011	-0.007	19.817	0.013	0.013	0.000	0.000	0.000	0.000
144	A	1031	ASN	0	0.032	0.021	22.216	0.014	0.014	0.000	0.000	0.000	0.000
145	A	1032	ARG	1	0.872	0.950	16.287	0.083	0.083	0.000	0.000	0.000	0.000
146	A	1033	PHE	0	0.031	-0.001	16.110	0.015	0.015	0.000	0.000	0.000	0.000
147	A	1034	ILE	0	0.011	0.005	22.315	0.009	0.009	0.000	0.000	0.000	0.000
148	A	1035	SER	0	-0.059	-0.044	25.916	0.006	0.006	0.000	0.000	0.000	0.000
149	A	1036	LEU	0	-0.004	0.004	21.080	0.008	0.008	0.000	0.000	0.000	0.000
150	A	1037	LEU	0	-0.010	-0.001	23.727	0.007	0.007	0.000	0.000	0.000	0.000
151	A	1038	PHE	0	-0.058	-0.043	26.595	0.004	0.004	0.000	0.000	0.000	0.000
152	A	1039	PHE	0	-0.021	-0.011	28.076	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1040	GLY	0	0.034	0.016	29.573	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1041	GLY	0	-0.036	-0.018	30.510	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1042	GLU	-1	-0.789	-0.854	29.262	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	1043	GLY	0	-0.012	-0.017	27.781	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1044	ARG	1	0.758	0.840	27.514	0.048	0.048	0.000	0.000	0.000	0.000
158	A	1045	LEU	0	0.036	0.026	24.018	0.004	0.004	0.000	0.000	0.000	0.000
159	A	1060	GLU	-1	-0.810	-0.900	30.690	-0.061	-0.061	0.000	0.000	0.000	0.000
160	A	1061	ILE	0	0.024	0.015	27.551	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	1062	SER	0	-0.084	-0.061	31.019	0.007	0.007	0.000	0.000	0.000	0.000
162	A	1063	ILE	0	0.017	0.002	28.753	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1064	ARG	1	0.814	0.900	32.236	0.036	0.036	0.000	0.000	0.000	0.000
164	A	1065	LYS	1	0.871	0.936	32.877	0.033	0.033	0.000	0.000	0.000	0.000
165	A	1066	PRO	0	0.053	0.034	33.066	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1067	GLY	0	0.004	0.010	35.312	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1068	ARG	1	0.899	0.949	38.104	0.025	0.025	0.000	0.000	0.000	0.000
168	A	1069	ARG	1	1.000	1.002	38.588	0.027	0.027	0.000	0.000	0.000	0.000
169	A	1070	ASP	-1	-0.780	-0.861	35.597	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	1071	GLN	0	-0.031	-0.011	35.992	0.003	0.003	0.000	0.000	0.000	0.000
171	A	1072	LYS	1	0.875	0.930	35.202	0.053	0.053	0.000	0.000	0.000	0.000
172	A	1073	LEU	0	0.055	0.027	30.042	0.004	0.004	0.000	0.000	0.000	0.000
173	A	1074	SER	0	0.030	0.010	34.064	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1075	LEU	0	0.005	0.012	36.957	0.002	0.002	0.000	0.000	0.000	0.000
175	A	1076	LEU	0	0.004	0.016	31.797	0.003	0.003	0.000	0.000	0.000	0.000
176	A	1077	SER	0	0.025	0.002	35.155	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1078	GLY	0	0.039	0.018	34.020	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	1079	GLY	0	0.105	0.051	31.532	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1080	GLU	-1	-0.823	-0.897	29.983	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	1081	LYS	1	0.823	0.899	29.614	0.037	0.037	0.000	0.000	0.000	0.000
181	A	1082	ALA	0	0.042	0.031	27.651	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	1083	LEU	0	-0.021	0.006	25.533	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	1084	VAL	0	-0.001	-0.007	24.694	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	1085	GLY	0	0.025	0.006	24.554	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	1086	LEU	0	-0.011	-0.005	20.969	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	1087	ALA	0	-0.007	-0.008	20.127	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	1088	LEU	0	-0.024	-0.018	20.363	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	1089	LEU	0	-0.004	0.015	15.839	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	1090	PHE	0	0.016	-0.012	14.892	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	1091	ALA	0	-0.034	-0.010	15.636	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	1092	LEU	0	-0.002	-0.011	17.251	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	1093	MET	0	0.000	0.017	10.642	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	1094	GLU	-1	-0.851	-0.876	12.086	-0.311	-0.311	0.000	0.000	0.000	0.000
194	A	1095	ILE	0	-0.070	-0.049	13.923	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	1096	LYS	1	0.854	0.957	12.382	0.323	0.323	0.000	0.000	0.000	0.000
196	A	1097	PRO	0	0.081	0.056	7.845	0.028	0.028	0.000	0.000	0.000	0.000
197	A	1098	SER	0	0.028	-0.004	6.033	0.048	0.048	0.000	0.000	0.000	0.000
198	A	1099	PRO	0	-0.001	0.027	2.590	-1.567	-0.123	0.575	-0.448	-1.571	0.000
199	A	1100	PHE	0	0.006	-0.002	4.634	0.337	0.501	-0.001	-0.039	-0.123	0.000
200	A	1101	TYR	0	0.000	0.001	7.650	0.043	0.043	0.000	0.000	0.000	0.000
201	A	1102	VAL	0	-0.029	-0.012	11.340	0.056	0.056	0.000	0.000	0.000	0.000
202	A	1103	LEU	0	-0.054	-0.024	13.818	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	1104	ASP	-1	-0.898	-0.964	17.322	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	1105	GLU	-1	-0.746	-0.880	20.092	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	1106	VAL	0	-0.025	-0.004	20.084	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1107	ASP	-1	-0.829	-0.886	23.384	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	1108	SER	0	0.012	0.003	25.700	0.006	0.006	0.000	0.000	0.000	0.000
208	A	1109	PRO	0	-0.064	-0.026	27.616	0.003	0.003	0.000	0.000	0.000	0.000
209	A	1110	LEU	0	-0.081	-0.043	25.601	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	1111	ASP	-1	-0.759	-0.859	29.809	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	1112	ASP	-1	-0.840	-0.936	30.960	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	1113	TYR	0	-0.010	0.005	30.785	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1114	ASN	0	-0.035	-0.062	29.259	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	1115	ALA	0	0.022	0.017	26.729	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	1116	GLU	-1	-0.800	-0.897	25.882	0.004	0.004	0.000	0.000	0.000	0.000
216	A	1117	ARG	1	0.720	0.844	26.202	0.026	0.026	0.000	0.000	0.000	0.000
217	A	1118	PHE	0	0.052	0.010	19.854	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1119	LYS	1	0.809	0.909	21.495	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	1120	ARG	1	0.864	0.931	21.070	0.017	0.017	0.000	0.000	0.000	0.000
220	A	1121	LEU	0	-0.019	-0.007	18.753	0.004	0.004	0.000	0.000	0.000	0.000
221	A	1122	LEU	0	0.044	0.030	16.333	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	1123	LYS	1	0.830	0.932	16.035	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	1124	GLU	-1	-0.841	-0.896	16.754	0.017	0.017	0.000	0.000	0.000	0.000
224	A	1125	ASN	0	0.013	-0.007	13.437	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	1126	SER	0	-0.022	-0.025	11.736	0.010	0.010	0.000	0.000	0.000	0.000
226	A	1127	LYS	1	0.749	0.873	11.373	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	1128	HIS	0	0.024	0.008	8.576	0.188	0.188	0.000	0.000	0.000	0.000
228	A	1129	THR	0	-0.035	-0.014	6.874	-0.103	-0.103	0.000	0.000	0.000	0.000
229	A	1130	GLN	0	-0.004	0.019	5.857	-0.206	-0.206	0.000	0.000	0.000	0.000
230	A	1131	PHE	0	0.003	-0.027	9.222	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	1132	ILE	0	-0.005	0.000	9.520	0.045	0.045	0.000	0.000	0.000	0.000
232	A	1133	VAL	0	0.020	0.004	13.594	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	1134	ILE	0	-0.020	0.006	17.292	0.019	0.019	0.000	0.000	0.000	0.000
234	A	1135	THR	0	0.007	-0.032	19.584	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	1136	HIS	0	-0.056	-0.053	22.926	0.010	0.010	0.000	0.000	0.000	0.000
236	A	1137	ASN	0	0.019	0.024	25.841	0.006	0.006	0.000	0.000	0.000	0.000
237	A	1138	LYS	1	1.013	0.972	26.063	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	1139	ILE	0	0.018	0.027	27.198	0.003	0.003	0.000	0.000	0.000	0.000
239	A	1140	VAL	0	-0.008	-0.008	21.744	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1141	MET	0	-0.039	-0.012	22.439	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1142	GLU	-1	-0.869	-0.918	22.770	0.023	0.023	0.000	0.000	0.000	0.000
242	A	1143	ALA	0	-0.033	-0.023	19.802	0.005	0.005	0.000	0.000	0.000	0.000
243	A	1144	ALA	0	-0.041	-0.013	18.384	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1145	ASP	-1	-0.841	-0.928	15.860	0.069	0.069	0.000	0.000	0.000	0.000
245	A	1146	LEU	0	-0.008	0.001	14.861	0.011	0.011	0.000	0.000	0.000	0.000
246	A	1147	LEU	0	0.011	0.011	17.658	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	1148	HIS	0	0.001	-0.006	15.651	0.006	0.006	0.000	0.000	0.000	0.000
248	A	1149	GLY	0	0.024	0.024	20.589	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	1150	VAL	0	-0.045	-0.031	21.459	0.008	0.008	0.000	0.000	0.000	0.000
250	A	1151	THR	0	-0.027	-0.021	24.377	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	1152	MET	0	-0.029	-0.013	27.185	0.006	0.006	0.000	0.000	0.000	0.000
252	A	1153	VAL	0	-0.008	0.014	29.719	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	1154	ASN	0	0.032	0.014	32.393	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	1155	GLY	0	0.040	0.024	32.189	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1156	VAL	0	-0.055	-0.020	28.772	0.003	0.003	0.000	0.000	0.000	0.000
256	A	1157	SER	0	0.019	0.007	25.029	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	1158	ALA	0	-0.024	-0.011	24.617	0.007	0.007	0.000	0.000	0.000	0.000
258	A	1159	ILE	0	-0.020	-0.016	19.155	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	1160	VAL	0	0.007	0.003	22.575	0.005	0.005	0.000	0.000	0.000	0.000
260	A	1161	PRO	0	0.014	0.020	19.976	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	1162	VAL	0	-0.062	-0.040	21.886	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	1163	GLU	-1	-0.877	-0.925	23.678	0.060	0.060	0.000	0.000	0.000	0.000
263	A	1164	VAL	0	-0.067	-0.037	24.647	-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)