FMO DATABASE

FMODB ID: 2L24R

Calculation Name: 3BG1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BG1

Chain ID: A

ChEMBL ID:

UniProt ID: P49687

Base Structure: X-ray

Registration Date: 2023-09-26

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4097116.117399
FMO2-HF: Nuclear repulsion	3982605.866356
FMO2-HF: Total energy	-114510.251043
FMO2-MP2: Total energy	-114841.997765

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:14:ASP)

Summations of interaction energy for fragment #1(A:14:ASP)

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.
64.008	69.091	0.136	-2.338	-2.88	0.015

Interaction energy analysis for fragmet #1(A:14:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.963 / q_NPA : -0.986

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	16	ILE	0	-0.033	-0.029	3.824	3.031	5.134	-0.022	-0.959	-1.122	0.003
4	A	17	HIS	0	-0.015	0.002	6.423	2.036	2.036	0.000	0.000	0.000	0.000
5	A	18	ASP	-1	-0.869	-0.945	9.308	18.632	18.632	0.000	0.000	0.000	0.000
6	A	19	ALA	0	-0.010	-0.019	11.535	1.650	1.650	0.000	0.000	0.000	0.000
7	A	20	GLN	0	0.032	0.031	13.430	-0.773	-0.773	0.000	0.000	0.000	0.000
8	A	21	MET	0	-0.051	-0.031	17.125	0.036	0.036	0.000	0.000	0.000	0.000
9	A	22	ASP	-1	-0.854	-0.902	19.424	13.069	13.069	0.000	0.000	0.000	0.000
10	A	23	TYR	0	0.036	0.004	21.932	-0.338	-0.338	0.000	0.000	0.000	0.000
11	A	24	TYR	0	-0.057	-0.054	25.349	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	25	GLY	0	-0.009	0.002	23.491	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	26	THR	0	-0.026	-0.006	23.102	-0.246	-0.246	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.860	0.913	19.114	-13.246	-13.246	0.000	0.000	0.000	0.000
15	A	28	LEU	0	0.010	-0.010	13.673	-0.389	-0.389	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.005	0.019	14.682	1.076	1.076	0.000	0.000	0.000	0.000
17	A	30	THR	0	-0.019	-0.025	8.473	0.460	0.460	0.000	0.000	0.000	0.000
18	A	31	CYS	0	-0.058	-0.006	8.970	-0.739	-0.739	0.000	0.000	0.000	0.000
19	A	32	SER	0	0.069	0.003	4.008	-0.245	-0.113	-0.001	-0.032	-0.099	0.000
20	A	33	SER	0	0.018	-0.010	2.956	-10.812	-8.866	0.143	-1.076	-1.012	0.010
21	A	34	ASP	-1	-0.856	-0.899	3.442	47.001	47.875	0.017	-0.269	-0.621	0.002
22	A	35	ARG	1	0.832	0.916	5.159	-35.880	-35.852	-0.001	-0.002	-0.026	0.000
23	A	36	SER	0	-0.037	-0.011	7.278	-4.284	-4.284	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.026	-0.008	8.727	1.819	1.819	0.000	0.000	0.000	0.000
25	A	38	LYS	1	0.922	0.980	5.449	-42.854	-42.854	0.000	0.000	0.000	0.000
26	A	39	ILE	0	0.049	0.020	11.660	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	40	PHE	0	-0.018	-0.016	9.471	-0.308	-0.308	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.849	-0.933	15.456	13.391	13.391	0.000	0.000	0.000	0.000
29	A	42	VAL	0	-0.008	0.003	17.775	0.357	0.357	0.000	0.000	0.000	0.000
30	A	43	ARG	1	0.992	1.001	20.075	-12.262	-12.262	0.000	0.000	0.000	0.000
31	A	44	ASN	0	-0.050	-0.041	23.542	-0.280	-0.280	0.000	0.000	0.000	0.000
32	A	45	GLY	0	0.018	0.012	21.354	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	46	GLY	0	-0.038	-0.011	19.230	0.596	0.596	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.009	-0.007	12.385	0.043	0.043	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.015	-0.010	16.365	0.061	0.061	0.000	0.000	0.000	0.000
36	A	49	LEU	0	-0.057	-0.008	11.744	-0.350	-0.350	0.000	0.000	0.000	0.000
37	A	50	ILE	0	-0.004	-0.002	14.907	-0.940	-0.940	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.016	0.000	15.443	-0.746	-0.746	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.893	-0.962	9.967	29.612	29.612	0.000	0.000	0.000	0.000
40	A	53	LEU	0	0.024	0.017	13.168	-0.527	-0.527	0.000	0.000	0.000	0.000
41	A	54	ARG	1	1.001	1.003	9.129	-27.013	-27.013	0.000	0.000	0.000	0.000
42	A	55	GLY	0	-0.021	-0.021	13.456	-1.609	-1.609	0.000	0.000	0.000	0.000
43	A	56	HIS	1	0.816	0.933	12.406	-22.192	-22.192	0.000	0.000	0.000	0.000
44	A	57	GLU	-1	-0.912	-0.966	12.565	19.204	19.204	0.000	0.000	0.000	0.000
45	A	58	GLY	0	-0.018	-0.014	11.356	0.593	0.593	0.000	0.000	0.000	0.000
46	A	59	PRO	0	0.005	0.025	7.608	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.016	0.018	9.168	-3.733	-3.733	0.000	0.000	0.000	0.000
48	A	61	TRP	0	-0.037	-0.010	9.327	2.604	2.604	0.000	0.000	0.000	0.000
49	A	62	GLN	0	0.157	0.120	12.490	0.493	0.493	0.000	0.000	0.000	0.000
50	A	63	VAL	0	-0.042	-0.050	13.691	0.102	0.102	0.000	0.000	0.000	0.000
51	A	64	ALA	0	0.019	0.026	16.380	-0.380	-0.380	0.000	0.000	0.000	0.000
52	A	65	TRP	0	0.019	0.009	18.061	-0.290	-0.290	0.000	0.000	0.000	0.000
53	A	66	ALA	0	-0.025	0.000	21.883	-0.401	-0.401	0.000	0.000	0.000	0.000
54	A	67	HIS	0	0.103	0.047	25.412	0.173	0.173	0.000	0.000	0.000	0.000
55	A	68	PRO	0	0.065	0.022	27.474	-0.207	-0.207	0.000	0.000	0.000	0.000
56	A	69	MET	0	-0.105	-0.033	29.335	-0.317	-0.317	0.000	0.000	0.000	0.000
57	A	70	TYR	0	-0.093	-0.056	29.639	-0.335	-0.335	0.000	0.000	0.000	0.000
58	A	71	GLY	0	-0.049	-0.015	29.784	0.171	0.171	0.000	0.000	0.000	0.000
59	A	72	ASN	0	-0.027	-0.018	24.664	0.054	0.054	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.019	-0.009	23.916	0.233	0.233	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.022	0.018	16.347	0.145	0.145	0.000	0.000	0.000	0.000
62	A	75	ALA	0	-0.006	0.002	20.036	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	76	SER	0	0.046	0.023	14.800	0.355	0.355	0.000	0.000	0.000	0.000
64	A	77	CYS	0	0.010	0.019	16.415	-0.634	-0.634	0.000	0.000	0.000	0.000
65	A	78	SER	0	-0.024	-0.044	12.506	1.377	1.377	0.000	0.000	0.000	0.000
66	A	79	TYR	0	-0.012	-0.009	12.716	-2.001	-2.001	0.000	0.000	0.000	0.000
67	A	80	ASP	-1	-0.843	-0.945	14.554	18.740	18.740	0.000	0.000	0.000	0.000
68	A	81	ARG	1	0.886	0.957	16.323	-17.328	-17.328	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.931	0.985	18.360	-16.407	-16.407	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.005	0.016	18.301	1.081	1.081	0.000	0.000	0.000	0.000
71	A	84	ILE	0	-0.074	-0.044	16.989	-0.749	-0.749	0.000	0.000	0.000	0.000
72	A	85	ILE	0	0.028	0.022	19.984	0.391	0.391	0.000	0.000	0.000	0.000
73	A	86	TRP	0	-0.009	-0.036	16.083	-0.490	-0.490	0.000	0.000	0.000	0.000
74	A	87	ARG	1	0.941	0.990	21.679	-10.794	-10.794	0.000	0.000	0.000	0.000
75	A	88	GLU	-1	-0.744	-0.883	23.499	13.206	13.206	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.950	-0.968	25.532	10.108	10.108	0.000	0.000	0.000	0.000
77	A	90	ASN	0	-0.042	-0.024	28.679	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	91	GLY	0	0.018	0.027	24.715	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	92	THR	0	-0.032	-0.030	23.776	0.623	0.623	0.000	0.000	0.000	0.000
80	A	93	TRP	0	-0.046	-0.018	20.164	0.092	0.092	0.000	0.000	0.000	0.000
81	A	94	GLU	-1	-0.934	-0.948	21.134	12.612	12.612	0.000	0.000	0.000	0.000
82	A	95	LYS	1	0.901	0.946	21.276	-14.587	-14.587	0.000	0.000	0.000	0.000
83	A	96	SER	0	-0.030	-0.008	23.061	-0.469	-0.469	0.000	0.000	0.000	0.000
84	A	97	HIS	0	0.026	0.005	25.066	-0.528	-0.528	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.940	-0.979	21.411	15.318	15.318	0.000	0.000	0.000	0.000
86	A	99	HIS	0	-0.009	-0.004	23.185	-0.547	-0.547	0.000	0.000	0.000	0.000
87	A	100	ALA	0	0.040	0.015	23.149	0.639	0.639	0.000	0.000	0.000	0.000
88	A	101	GLY	0	-0.003	0.013	24.142	-0.315	-0.315	0.000	0.000	0.000	0.000
89	A	102	HIS	0	-0.086	-0.061	23.265	-0.208	-0.208	0.000	0.000	0.000	0.000
90	A	103	ASP	-1	-0.848	-0.916	23.803	12.286	12.286	0.000	0.000	0.000	0.000
91	A	104	SER	0	-0.075	-0.043	20.771	0.528	0.528	0.000	0.000	0.000	0.000
92	A	105	SER	0	-0.048	-0.022	16.081	0.306	0.306	0.000	0.000	0.000	0.000
93	A	106	VAL	0	-0.003	-0.015	17.453	-0.834	-0.834	0.000	0.000	0.000	0.000
94	A	107	ASN	0	-0.010	0.002	16.326	0.429	0.429	0.000	0.000	0.000	0.000
95	A	108	SER	0	-0.018	-0.062	16.911	0.485	0.485	0.000	0.000	0.000	0.000
96	A	109	VAL	0	0.006	-0.013	19.124	-0.612	-0.612	0.000	0.000	0.000	0.000
97	A	110	CYS	0	0.029	0.023	21.357	0.174	0.174	0.000	0.000	0.000	0.000
98	A	111	TRP	0	0.008	-0.007	22.646	-0.528	-0.528	0.000	0.000	0.000	0.000
99	A	112	ALA	0	-0.015	-0.013	26.473	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	113	PRO	0	-0.022	-0.021	30.118	0.028	0.028	0.000	0.000	0.000	0.000
101	A	114	HIS	0	0.044	0.003	31.592	-0.160	-0.160	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.869	-0.918	32.777	8.594	8.594	0.000	0.000	0.000	0.000
103	A	116	TYR	0	-0.090	-0.049	33.991	-0.291	-0.291	0.000	0.000	0.000	0.000
104	A	117	GLY	0	-0.005	0.013	34.757	-0.186	-0.186	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.038	-0.009	28.127	0.203	0.203	0.000	0.000	0.000	0.000
106	A	119	ILE	0	-0.006	-0.012	30.446	0.110	0.110	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.022	-0.004	22.951	0.236	0.236	0.000	0.000	0.000	0.000
108	A	121	ALA	0	-0.016	-0.004	26.233	-0.250	-0.250	0.000	0.000	0.000	0.000
109	A	122	CYS	0	-0.019	-0.007	22.567	0.764	0.764	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.065	0.028	22.447	-0.684	-0.684	0.000	0.000	0.000	0.000
111	A	124	SER	0	-0.016	-0.001	21.158	0.915	0.915	0.000	0.000	0.000	0.000
112	A	125	SER	0	0.031	0.006	19.155	0.056	0.056	0.000	0.000	0.000	0.000
113	A	126	ASP	-1	-0.861	-0.948	21.294	12.761	12.761	0.000	0.000	0.000	0.000
114	A	127	GLY	0	0.019	0.027	24.444	-0.507	-0.507	0.000	0.000	0.000	0.000
115	A	128	ALA	0	-0.045	-0.005	25.819	-0.628	-0.628	0.000	0.000	0.000	0.000
116	A	129	ILE	0	0.053	-0.006	26.127	0.429	0.429	0.000	0.000	0.000	0.000
117	A	130	SER	0	-0.046	-0.004	25.950	-0.439	-0.439	0.000	0.000	0.000	0.000
118	A	131	LEU	0	0.028	0.007	27.708	0.261	0.261	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.025	0.003	25.898	-0.382	-0.382	0.000	0.000	0.000	0.000
120	A	133	THR	0	0.003	0.012	29.712	0.039	0.039	0.000	0.000	0.000	0.000
121	A	134	TYR	0	0.018	0.005	31.292	0.129	0.129	0.000	0.000	0.000	0.000
122	A	135	THR	0	0.009	0.003	33.060	-0.340	-0.340	0.000	0.000	0.000	0.000
123	A	136	GLY	0	-0.038	-0.021	35.670	0.084	0.084	0.000	0.000	0.000	0.000
124	A	137	GLU	-1	-0.849	-0.922	35.846	8.803	8.803	0.000	0.000	0.000	0.000
125	A	138	GLY	0	-0.039	-0.004	32.251	0.244	0.244	0.000	0.000	0.000	0.000
126	A	139	GLN	0	-0.058	-0.055	32.690	0.062	0.062	0.000	0.000	0.000	0.000
127	A	140	TRP	0	0.021	-0.003	28.550	0.114	0.114	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.950	-0.948	32.537	8.699	8.699	0.000	0.000	0.000	0.000
129	A	142	VAL	0	-0.041	-0.041	29.213	0.320	0.320	0.000	0.000	0.000	0.000
130	A	143	LYS	1	0.921	0.985	32.385	-9.088	-9.088	0.000	0.000	0.000	0.000
131	A	144	LYS	1	0.918	0.963	28.645	-10.903	-10.903	0.000	0.000	0.000	0.000
132	A	145	ILE	0	0.002	0.006	30.855	-0.384	-0.384	0.000	0.000	0.000	0.000
133	A	146	ASN	0	-0.034	-0.035	30.456	0.585	0.585	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.002	0.001	30.465	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	148	ALA	0	0.041	0.033	28.807	-0.286	-0.286	0.000	0.000	0.000	0.000
136	A	149	HIS	1	0.742	0.860	26.803	-11.819	-11.819	0.000	0.000	0.000	0.000
137	A	150	THR	0	-0.024	-0.020	28.703	0.002	0.002	0.000	0.000	0.000	0.000
138	A	151	ILE	0	-0.012	-0.016	23.502	-0.121	-0.121	0.000	0.000	0.000	0.000
139	A	152	GLY	0	0.077	0.059	22.928	0.483	0.483	0.000	0.000	0.000	0.000
140	A	153	CYS	0	-0.128	-0.067	22.543	-0.436	-0.436	0.000	0.000	0.000	0.000
141	A	154	ASN	0	-0.066	-0.044	18.990	1.149	1.149	0.000	0.000	0.000	0.000
142	A	155	ALA	0	0.019	0.024	19.622	0.607	0.607	0.000	0.000	0.000	0.000
143	A	156	VAL	0	0.012	-0.005	22.084	-0.694	-0.694	0.000	0.000	0.000	0.000
144	A	157	SER	0	0.021	0.050	23.958	0.163	0.163	0.000	0.000	0.000	0.000
145	A	158	TRP	0	0.027	-0.005	26.355	-0.691	-0.691	0.000	0.000	0.000	0.000
146	A	159	ALA	0	-0.013	-0.005	29.489	0.059	0.059	0.000	0.000	0.000	0.000
147	A	160	PRO	0	-0.039	-0.018	32.713	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	161	ALA	0	0.045	0.010	33.958	-0.212	-0.212	0.000	0.000	0.000	0.000
149	A	162	VAL	0	-0.006	0.012	36.154	-0.113	-0.113	0.000	0.000	0.000	0.000
150	A	163	VAL	0	0.011	0.002	39.672	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	164	PRO	0	-0.019	0.018	42.800	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.032	-0.002	45.740	-0.185	-0.185	0.000	0.000	0.000	0.000
153	A	166	SER	0	-0.019	-0.010	47.101	0.034	0.034	0.000	0.000	0.000	0.000
154	A	167	LEU	0	-0.014	-0.025	48.402	-0.165	-0.165	0.000	0.000	0.000	0.000
155	A	168	ILE	0	-0.038	-0.012	46.630	-0.113	-0.113	0.000	0.000	0.000	0.000
156	A	169	ASP	-1	-0.892	-0.945	46.770	6.956	6.956	0.000	0.000	0.000	0.000
157	A	170	HIS	0	-0.050	-0.030	49.171	-0.179	-0.179	0.000	0.000	0.000	0.000
158	A	171	PRO	0	-0.012	0.014	52.024	0.050	0.050	0.000	0.000	0.000	0.000
159	A	172	SER	0	-0.045	-0.037	52.881	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	173	GLY	0	0.024	0.018	51.862	0.066	0.066	0.000	0.000	0.000	0.000
161	A	174	GLN	0	-0.026	-0.025	48.291	0.144	0.144	0.000	0.000	0.000	0.000
162	A	175	LYS	1	0.978	1.009	41.089	-7.764	-7.764	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.032	0.001	43.224	0.013	0.013	0.000	0.000	0.000	0.000
164	A	177	ASN	0	0.019	0.024	43.148	0.285	0.285	0.000	0.000	0.000	0.000
165	A	178	TYR	0	0.019	-0.008	39.225	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.005	0.006	39.717	0.016	0.016	0.000	0.000	0.000	0.000
167	A	180	LYS	1	0.865	0.912	36.480	-8.481	-8.481	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.977	0.992	35.251	-8.253	-8.253	0.000	0.000	0.000	0.000
169	A	182	PHE	0	-0.031	-0.024	29.047	0.130	0.130	0.000	0.000	0.000	0.000
170	A	183	ALA	0	-0.014	0.026	29.281	-0.113	-0.113	0.000	0.000	0.000	0.000
171	A	184	SER	0	0.072	0.016	26.401	0.347	0.347	0.000	0.000	0.000	0.000
172	A	185	GLY	0	0.087	0.041	25.263	-0.418	-0.418	0.000	0.000	0.000	0.000
173	A	186	GLY	0	0.025	0.003	23.548	0.352	0.352	0.000	0.000	0.000	0.000
174	A	187	CYS	0	-0.008	0.006	21.295	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	188	ASP	-1	-0.837	-0.923	24.221	11.097	11.097	0.000	0.000	0.000	0.000
176	A	189	ASN	0	0.007	0.013	26.780	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	190	LEU	0	-0.047	-0.017	28.056	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	191	ILE	0	-0.004	-0.020	27.837	0.450	0.450	0.000	0.000	0.000	0.000
179	A	192	LYS	1	0.798	0.915	29.695	-10.253	-10.253	0.000	0.000	0.000	0.000
180	A	193	LEU	0	0.015	0.011	30.985	0.341	0.341	0.000	0.000	0.000	0.000
181	A	194	TRP	0	-0.024	-0.017	30.840	-0.186	-0.186	0.000	0.000	0.000	0.000
182	A	195	LYS	1	0.973	0.976	34.570	-7.712	-7.712	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.835	-0.913	37.161	8.724	8.724	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.976	-0.970	38.500	7.357	7.357	0.000	0.000	0.000	0.000
185	A	198	GLU	-1	-0.902	-0.973	41.897	7.343	7.343	0.000	0.000	0.000	0.000
186	A	199	ASP	-1	-0.953	-0.960	43.292	7.471	7.471	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.005	0.000	41.235	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	201	GLN	0	-0.099	-0.045	38.233	0.149	0.149	0.000	0.000	0.000	0.000
189	A	202	TRP	0	0.046	0.012	34.879	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.897	0.953	36.983	-7.696	-7.696	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.862	-0.947	34.819	9.263	9.263	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.933	-0.964	36.546	8.127	8.127	0.000	0.000	0.000	0.000
193	A	206	GLN	0	0.014	0.000	36.706	-0.258	-0.258	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.925	0.975	34.345	-8.651	-8.651	0.000	0.000	0.000	0.000
195	A	208	LEU	0	0.025	0.008	32.421	-0.242	-0.242	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.936	-0.974	32.009	9.223	9.223	0.000	0.000	0.000	0.000
197	A	210	ALA	0	0.025	0.017	31.866	-0.237	-0.237	0.000	0.000	0.000	0.000
198	A	211	HIS	0	-0.053	0.038	27.279	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	212	SER	0	-0.018	-0.027	28.262	-0.242	-0.242	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.903	-0.919	24.008	13.124	13.124	0.000	0.000	0.000	0.000
201	A	214	TRP	0	0.016	-0.031	18.005	0.417	0.417	0.000	0.000	0.000	0.000
202	A	215	VAL	0	-0.048	-0.002	23.133	0.127	0.127	0.000	0.000	0.000	0.000
203	A	216	ARG	1	0.857	0.919	15.810	-18.047	-18.047	0.000	0.000	0.000	0.000
204	A	217	ASP	-1	-0.786	-0.920	19.519	16.218	16.218	0.000	0.000	0.000	0.000
205	A	218	VAL	0	-0.041	-0.041	21.387	-0.688	-0.688	0.000	0.000	0.000	0.000
206	A	219	ALA	0	-0.002	0.006	24.141	0.069	0.069	0.000	0.000	0.000	0.000
207	A	220	TRP	0	0.008	-0.009	25.966	-0.472	-0.472	0.000	0.000	0.000	0.000
208	A	221	ALA	0	-0.012	-0.003	29.421	0.026	0.026	0.000	0.000	0.000	0.000
209	A	222	PRO	0	0.005	0.009	29.562	-0.237	-0.237	0.000	0.000	0.000	0.000
210	A	223	SER	0	0.044	0.008	32.338	-0.147	-0.147	0.000	0.000	0.000	0.000
211	A	224	ILE	0	0.014	0.053	35.352	-0.058	-0.058	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.061	-0.036	37.392	-0.236	-0.236	0.000	0.000	0.000	0.000
213	A	226	LEU	0	-0.036	-0.048	39.665	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	227	PRO	0	0.034	0.005	39.942	0.201	0.201	0.000	0.000	0.000	0.000
215	A	228	THR	0	0.016	0.024	39.529	0.019	0.019	0.000	0.000	0.000	0.000
216	A	229	SER	0	-0.041	-0.018	36.270	0.190	0.190	0.000	0.000	0.000	0.000
217	A	230	THR	0	0.004	0.000	32.618	-0.076	-0.076	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.001	-0.007	29.177	0.209	0.209	0.000	0.000	0.000	0.000
219	A	232	ALA	0	-0.034	0.002	27.073	-0.211	-0.211	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.009	-0.049	25.366	0.196	0.196	0.000	0.000	0.000	0.000
221	A	234	CYS	0	0.006	0.038	20.847	-0.242	-0.242	0.000	0.000	0.000	0.000
222	A	235	SER	0	0.055	0.021	22.213	0.411	0.411	0.000	0.000	0.000	0.000
223	A	236	GLN	0	0.049	0.035	18.478	0.690	0.690	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.816	-0.920	21.937	11.816	11.816	0.000	0.000	0.000	0.000
225	A	238	GLY	0	0.048	0.031	23.285	-0.239	-0.239	0.000	0.000	0.000	0.000
226	A	239	ARG	1	0.848	0.949	24.212	-10.958	-10.958	0.000	0.000	0.000	0.000
227	A	240	VAL	0	0.037	0.018	24.662	0.381	0.381	0.000	0.000	0.000	0.000
228	A	241	PHE	0	-0.004	0.002	27.190	-0.493	-0.493	0.000	0.000	0.000	0.000
229	A	242	ILE	0	0.017	-0.002	29.542	0.330	0.330	0.000	0.000	0.000	0.000
230	A	243	TRP	0	-0.035	-0.019	30.086	-0.535	-0.535	0.000	0.000	0.000	0.000
231	A	244	THR	0	-0.003	-0.019	33.973	0.164	0.164	0.000	0.000	0.000	0.000
232	A	245	CYS	0	-0.024	0.003	37.088	-0.142	-0.142	0.000	0.000	0.000	0.000
233	A	246	ASP	-1	-0.908	-0.960	39.856	7.570	7.570	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.905	-0.934	43.162	6.795	6.795	0.000	0.000	0.000	0.000
235	A	248	ALA	0	-0.007	-0.003	43.315	0.179	0.179	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.109	-0.073	43.788	-0.217	-0.217	0.000	0.000	0.000	0.000
237	A	250	SER	0	0.057	0.047	44.521	-0.163	-0.163	0.000	0.000	0.000	0.000
238	A	251	ASN	0	-0.036	-0.019	42.022	0.233	0.233	0.000	0.000	0.000	0.000
239	A	252	THR	0	-0.026	-0.045	42.089	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	253	TRP	0	0.007	0.025	35.428	0.112	0.112	0.000	0.000	0.000	0.000
241	A	254	SER	0	0.006	0.001	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	255	PRO	0	-0.032	-0.006	34.378	0.090	0.090	0.000	0.000	0.000	0.000
243	A	256	LYS	1	0.994	0.991	34.418	-8.629	-8.629	0.000	0.000	0.000	0.000
244	A	257	LEU	0	-0.086	-0.057	30.211	0.284	0.284	0.000	0.000	0.000	0.000
245	A	258	LEU	0	-0.058	0.003	27.993	-0.224	-0.224	0.000	0.000	0.000	0.000
246	A	259	HIS	0	-0.015	-0.028	27.249	-0.498	-0.498	0.000	0.000	0.000	0.000
247	A	260	LYS	1	0.934	0.953	27.359	-10.838	-10.838	0.000	0.000	0.000	0.000
248	A	261	PHE	0	-0.002	0.010	23.331	-0.315	-0.315	0.000	0.000	0.000	0.000
249	A	262	ASN	0	-0.085	-0.052	23.628	0.236	0.236	0.000	0.000	0.000	0.000
250	A	263	ASP	-1	-0.847	-0.891	18.217	16.882	16.882	0.000	0.000	0.000	0.000
251	A	264	VAL	0	-0.025	-0.018	17.873	-0.511	-0.511	0.000	0.000	0.000	0.000
252	A	265	VAL	0	-0.022	-0.019	18.998	0.361	0.361	0.000	0.000	0.000	0.000
253	A	266	TRP	0	0.003	-0.030	14.560	0.358	0.358	0.000	0.000	0.000	0.000
254	A	267	HIS	0	-0.012	-0.012	14.645	1.232	1.232	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.009	0.000	18.437	-0.479	-0.479	0.000	0.000	0.000	0.000
256	A	269	SER	0	0.014	0.016	21.446	-0.249	-0.249	0.000	0.000	0.000	0.000
257	A	270	TRP	0	-0.001	0.014	23.316	-0.356	-0.356	0.000	0.000	0.000	0.000
258	A	271	SER	0	-0.043	-0.021	26.392	0.013	0.013	0.000	0.000	0.000	0.000
259	A	272	ILE	0	0.053	-0.002	27.375	-0.340	-0.340	0.000	0.000	0.000	0.000
260	A	273	THR	0	-0.006	0.019	30.198	-0.155	-0.155	0.000	0.000	0.000	0.000
261	A	274	ALA	0	-0.049	-0.042	32.109	-0.255	-0.255	0.000	0.000	0.000	0.000
262	A	275	ASN	0	0.037	0.035	31.203	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	276	ILE	0	-0.035	-0.035	27.488	-0.081	-0.081	0.000	0.000	0.000	0.000
264	A	277	LEU	0	0.026	0.018	25.405	0.314	0.314	0.000	0.000	0.000	0.000
265	A	278	ALA	0	0.016	-0.006	21.600	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.023	-0.033	22.117	0.315	0.315	0.000	0.000	0.000	0.000
267	A	280	SER	0	0.028	-0.002	16.758	0.179	0.179	0.000	0.000	0.000	0.000
268	A	281	GLY	0	-0.033	-0.030	16.988	0.368	0.368	0.000	0.000	0.000	0.000
269	A	282	GLY	0	0.009	0.022	18.034	-0.585	-0.585	0.000	0.000	0.000	0.000
270	A	283	ASP	-1	-0.861	-0.932	17.574	15.435	15.435	0.000	0.000	0.000	0.000
271	A	284	ASN	0	-0.098	-0.058	11.526	-0.059	-0.059	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.900	0.972	14.990	-13.415	-13.415	0.000	0.000	0.000	0.000
273	A	286	VAL	0	0.017	0.012	17.074	0.137	0.137	0.000	0.000	0.000	0.000
274	A	287	THR	0	0.013	0.002	19.704	-0.632	-0.632	0.000	0.000	0.000	0.000
275	A	288	LEU	0	-0.024	0.021	23.447	0.119	0.119	0.000	0.000	0.000	0.000
276	A	289	TRP	0	0.023	-0.001	25.496	-0.649	-0.649	0.000	0.000	0.000	0.000
277	A	290	LYS	1	0.954	0.978	29.252	-9.088	-9.088	0.000	0.000	0.000	0.000
278	A	291	GLU	-1	-0.908	-0.950	32.479	8.747	8.747	0.000	0.000	0.000	0.000
279	A	292	SER	0	-0.042	-0.023	35.498	-0.222	-0.222	0.000	0.000	0.000	0.000
280	A	293	VAL	0	-0.046	-0.031	38.378	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	294	ASP	-1	-0.931	-0.982	41.129	7.288	7.288	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.029	0.037	39.824	-0.092	-0.092	0.000	0.000	0.000	0.000
283	A	296	GLN	0	-0.033	-0.010	36.603	0.362	0.362	0.000	0.000	0.000	0.000
284	A	297	TRP	0	0.077	0.043	32.103	0.125	0.125	0.000	0.000	0.000	0.000
285	A	298	VAL	0	-0.018	-0.013	32.983	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	299	CYS	0	-0.008	0.008	27.565	0.309	0.309	0.000	0.000	0.000	0.000
287	A	300	ILE	0	-0.062	-0.036	28.330	-0.283	-0.283	0.000	0.000	0.000	0.000
288	A	301	SER	0	-0.059	-0.043	26.717	-0.056	-0.056	0.000	0.000	0.000	0.000
289	A	302	ASP	-1	-0.832	-0.917	22.013	13.845	13.845	0.000	0.000	0.000	0.000
290	A	303	VAL	0	-0.035	-0.004	19.068	-0.250	-0.250	0.000	0.000	0.000	0.000
291	A	304	ASN	0	0.005	0.001	15.849	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ASP)