FMO DATABASE

FMODB ID: 723ZK

Calculation Name: 4BLQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BLQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9MC14

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3441947.301059
FMO2-HF: Nuclear repulsion	3340489.625022
FMO2-HF: Total energy	-101457.676037
FMO2-MP2: Total energy	-101751.695249

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:12:ASN)

Summations of interaction energy for fragment #1(A:12:ASN)

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.
-53.498	-48.534	17.569	-10.363	-12.171	0.004

Interaction energy analysis for fragmet #1(A:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / 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	14	ILE	0	0.008	0.001	3.775	3.146	6.293	-0.002	-1.616	-1.529	0.007
4	A	15	ILE	0	-0.015	-0.003	5.918	-0.048	-0.048	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.849	-0.927	8.354	-0.042	-0.042	0.000	0.000	0.000	0.000
6	A	17	LEU	0	-0.019	-0.024	12.035	0.138	0.138	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.012	0.008	14.095	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.043	0.013	15.652	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.896	0.951	14.252	-1.334	-1.334	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.015	0.002	17.926	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	22	GLN	0	-0.019	-0.026	20.141	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	23	SER	0	0.050	0.022	20.508	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	24	LEU	0	0.009	0.015	21.435	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	25	MET	0	-0.063	-0.046	23.566	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.948	-0.962	26.035	0.340	0.340	0.000	0.000	0.000	0.000
16	A	27	GLN	0	-0.022	-0.014	24.574	0.011	0.011	0.000	0.000	0.000	0.000
17	A	28	LEU	0	-0.025	-0.023	26.304	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.031	0.017	29.461	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	30	THR	0	-0.016	-0.014	32.299	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.017	-0.015	34.770	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.817	0.890	37.057	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.090	0.041	30.735	0.013	0.013	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.803	-0.893	34.446	0.205	0.205	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.826	-0.885	37.194	0.216	0.216	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.088	-0.039	32.922	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.006	0.006	28.782	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.942	0.955	28.918	-0.310	-0.310	0.000	0.000	0.000	0.000
28	A	39	ASN	0	-0.027	-0.009	27.235	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.038	0.005	23.370	0.018	0.018	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.874	-0.939	19.299	1.132	1.132	0.000	0.000	0.000	0.000
31	A	42	MET	0	-0.075	-0.034	18.667	0.108	0.108	0.000	0.000	0.000	0.000
32	A	43	GLY	0	0.049	0.016	16.310	0.142	0.142	0.000	0.000	0.000	0.000
33	A	44	SER	0	0.010	-0.012	16.573	-0.181	-0.181	0.000	0.000	0.000	0.000
34	A	45	VAL	0	-0.052	-0.005	12.231	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.018	-0.005	11.811	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.859	-0.921	17.717	0.547	0.547	0.000	0.000	0.000	0.000
37	A	48	ILE	0	-0.003	-0.017	17.905	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.018	-0.007	21.977	0.040	0.040	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.016	-0.001	22.108	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.005	0.002	24.771	0.004	0.004	0.000	0.000	0.000	0.000
41	A	52	MET	0	-0.004	0.013	26.958	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	53	VAL	0	0.001	0.007	28.989	0.005	0.005	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.011	0.010	29.973	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	55	GLY	0	0.000	-0.007	33.357	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	ASN	0	0.007	-0.002	36.771	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.024	0.014	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	ILE	0	0.005	0.004	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.009	-0.004	28.390	0.003	0.003	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.003	0.004	28.666	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	61	PHE	0	0.009	-0.015	23.727	0.006	0.006	0.000	0.000	0.000	0.000
51	A	62	HIS	0	0.005	-0.014	25.023	0.011	0.011	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.910	0.941	22.350	-0.498	-0.498	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.067	0.039	20.875	0.018	0.018	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.847	-0.914	21.615	0.523	0.523	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.002	-0.008	25.089	-0.041	-0.041	0.000	0.000	0.000	0.000
56	A	67	VAL	0	0.001	0.012	26.363	0.013	0.013	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.831	0.905	28.284	-0.285	-0.285	0.000	0.000	0.000	0.000
58	A	69	MET	0	-0.039	-0.004	31.837	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.005	-0.004	34.113	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.897	0.931	37.093	-0.165	-0.165	0.000	0.000	0.000	0.000
61	A	72	PRO	0	-0.008	0.006	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	73	SER	0	0.026	0.005	41.279	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.000	0.018	41.881	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	75	SER	0	0.018	-0.009	40.394	0.011	0.011	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.041	0.010	35.597	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	ARG	1	0.890	0.949	36.451	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.879	-0.943	37.745	0.068	0.068	0.000	0.000	0.000	0.000
68	A	79	LEU	0	-0.067	-0.022	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.039	-0.017	31.664	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.013	0.017	34.132	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.051	-0.035	28.276	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.026	-0.005	28.106	0.016	0.016	0.000	0.000	0.000	0.000
73	A	84	TYR	0	-0.043	-0.016	26.211	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	85	ALA	0	0.034	0.016	22.528	0.027	0.027	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.026	-0.010	24.547	-0.038	-0.038	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.025	0.012	21.163	0.047	0.047	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.027	0.014	22.538	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.021	-0.001	22.707	0.004	0.004	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.008	0.001	21.685	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.058	-0.018	17.269	0.066	0.066	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.023	0.004	16.118	-0.107	-0.107	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.807	0.914	11.430	-0.808	-0.808	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.028	0.006	12.494	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.784	0.829	6.123	-2.718	-2.718	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.029	-0.013	9.615	-0.511	-0.511	0.000	0.000	0.000	0.000
86	A	97	ILE	0	0.010	0.020	11.328	-0.159	-0.159	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.905	-0.953	10.371	-0.109	-0.109	0.000	0.000	0.000	0.000
88	A	99	HIS	1	0.835	0.912	8.132	1.592	1.592	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.922	0.964	11.694	0.493	0.493	0.000	0.000	0.000	0.000
90	A	101	ILE	0	-0.029	-0.009	9.769	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.801	-0.902	13.779	-0.359	-0.359	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.002	0.021	15.862	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.006	-0.010	16.831	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	105	ALA	0	-0.034	-0.011	17.087	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.836	-0.920	16.219	-0.707	-0.707	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.007	-0.006	19.066	0.033	0.033	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.024	-0.003	16.640	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	109	ILE	0	-0.023	-0.018	21.074	0.036	0.036	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.051	-0.050	24.643	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.071	0.026	26.504	0.028	0.028	0.000	0.000	0.000	0.000
101	A	112	THR	0	-0.033	-0.033	29.620	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.010	0.014	28.630	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.048	0.030	26.622	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	115	GLY	0	0.059	0.021	22.993	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.810	0.886	21.010	0.174	0.174	0.000	0.000	0.000	0.000
106	A	117	THR	0	-0.046	-0.021	18.451	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	118	VAL	0	0.027	0.017	17.222	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.027	0.013	16.865	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.046	-0.029	14.072	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	121	ASN	0	0.002	-0.003	12.760	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	122	HIS	0	0.038	0.035	11.867	-0.273	-0.273	0.000	0.000	0.000	0.000
112	A	123	TYR	0	-0.005	-0.027	11.607	-0.292	-0.292	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.030	0.018	8.887	-0.384	-0.384	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.038	0.013	7.102	-0.833	-0.833	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.015	-0.002	6.855	-1.030	-1.030	0.000	0.000	0.000	0.000
116	A	127	MET	0	-0.039	-0.019	6.545	-0.523	-0.523	0.000	0.000	0.000	0.000
117	A	128	CYS	0	0.014	0.013	2.890	-0.214	0.176	1.958	-0.606	-1.743	0.002
118	A	129	ALA	0	-0.019	-0.004	2.159	-13.245	-12.305	2.888	-1.748	-2.080	-0.028
119	A	130	LYS	1	0.895	0.956	4.922	3.238	3.334	-0.001	-0.003	-0.091	0.000
120	A	131	GLY	0	0.014	0.006	3.150	1.804	2.087	0.045	-0.137	-0.191	0.000
121	A	132	LEU	0	-0.061	-0.012	3.723	2.522	3.158	0.042	-0.206	-0.472	0.000
122	A	133	LYS	1	0.909	0.954	1.794	-49.959	-50.674	12.640	-6.012	-5.913	0.023
123	A	134	VAL	0	-0.008	-0.003	3.740	-1.006	-0.819	-0.001	-0.035	-0.152	0.000
124	A	135	ALA	0	0.024	0.016	5.684	1.406	1.406	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.016	-0.021	9.048	-0.552	-0.552	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.027	0.021	11.945	0.184	0.184	0.000	0.000	0.000	0.000
127	A	138	SER	0	-0.003	0.001	15.627	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	139	MET	0	-0.044	-0.023	18.373	0.058	0.058	0.000	0.000	0.000	0.000
129	A	140	ALA	0	0.002	0.021	21.924	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.785	-0.847	23.161	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.033	0.019	25.184	0.027	0.027	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.934	-0.977	24.041	-0.189	-0.189	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.863	0.936	19.992	0.163	0.163	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.024	0.026	21.529	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	146	LEU	0	-0.020	0.001	19.961	0.003	0.003	0.000	0.000	0.000	0.000
136	A	147	TYR	0	0.057	0.013	23.918	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.015	0.005	24.090	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.011	-0.005	25.069	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.054	0.006	25.513	0.019	0.019	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.008	0.003	25.444	0.022	0.022	0.000	0.000	0.000	0.000
141	A	152	HIS	0	0.052	0.030	22.869	0.018	0.018	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.010	0.013	21.041	0.045	0.045	0.000	0.000	0.000	0.000
143	A	154	PHE	0	0.020	-0.006	20.570	0.032	0.032	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.010	0.013	21.426	0.049	0.049	0.000	0.000	0.000	0.000
145	A	156	ALA	0	0.001	-0.002	17.099	0.093	0.093	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.041	-0.021	16.574	0.103	0.103	0.000	0.000	0.000	0.000
147	A	158	HIS	0	0.052	0.036	17.118	0.036	0.036	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.000	-0.003	15.933	0.093	0.093	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.011	0.004	12.785	0.223	0.223	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.006	0.008	13.218	0.174	0.174	0.000	0.000	0.000	0.000
151	A	162	VAL	0	0.007	0.020	15.532	0.053	0.053	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.015	-0.019	11.468	0.161	0.161	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.799	-0.879	7.983	3.740	3.740	0.000	0.000	0.000	0.000
154	A	165	VAL	0	-0.046	-0.025	7.839	1.130	1.130	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.769	-0.833	6.391	0.423	0.423	0.000	0.000	0.000	0.000
156	A	167	VAL	0	-0.009	-0.019	7.673	-0.297	-0.297	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.014	0.015	8.794	0.250	0.250	0.000	0.000	0.000	0.000
158	A	169	TYR	0	0.016	0.002	8.901	-0.309	-0.309	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.019	0.004	13.311	0.128	0.128	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.749	-0.840	16.902	-0.364	-0.364	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.014	-0.024	18.767	0.036	0.036	0.000	0.000	0.000	0.000
162	A	173	LEU	0	-0.003	0.000	21.630	0.043	0.043	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.799	0.878	24.227	0.084	0.084	0.000	0.000	0.000	0.000
164	A	175	SER	0	0.024	-0.005	26.800	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.025	0.023	25.545	0.003	0.003	0.000	0.000	0.000	0.000
166	A	177	TYR	0	-0.037	-0.027	28.231	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.013	0.012	30.008	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.906	-0.956	30.161	0.102	0.102	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.061	-0.032	29.778	0.004	0.004	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.016	0.006	33.815	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	182	GLY	0	0.004	-0.007	33.590	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.018	-0.026	33.020	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	184	LEU	0	-0.027	0.001	36.462	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.919	0.953	36.355	0.085	0.085	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.867	0.909	41.745	0.028	0.028	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.059	0.041	41.386	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	188	GLY	0	-0.003	-0.011	40.915	0.005	0.005	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.024	0.026	36.314	0.007	0.007	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.040	0.010	35.223	0.005	0.005	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.962	0.996	33.944	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	192	GLN	0	0.011	-0.009	34.316	0.012	0.012	0.000	0.000	0.000	0.000
182	A	193	VAL	0	0.021	0.021	29.897	0.007	0.007	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.863	-0.944	29.881	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	195	GLY	0	-0.040	-0.017	30.219	0.001	0.001	0.000	0.000	0.000	0.000
185	A	196	MET	0	0.009	0.018	26.508	0.017	0.017	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.009	-0.007	25.504	0.010	0.010	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.001	-0.012	25.281	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	199	ALA	0	-0.002	0.009	26.341	0.008	0.008	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.009	-0.008	21.841	0.026	0.026	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.751	-0.865	21.388	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	202	GLN	0	-0.011	-0.023	21.947	0.008	0.008	0.000	0.000	0.000	0.000
192	A	203	TYR	0	-0.007	-0.008	18.540	0.033	0.033	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.001	0.000	17.473	0.046	0.046	0.000	0.000	0.000	0.000
194	A	205	ARG	1	0.860	0.930	18.044	0.099	0.099	0.000	0.000	0.000	0.000
195	A	206	ALA	0	-0.022	0.000	20.315	0.023	0.023	0.000	0.000	0.000	0.000
196	A	207	VAL	0	0.009	0.006	16.286	0.045	0.045	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.034	-0.019	16.452	0.034	0.034	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.024	0.002	12.136	0.085	0.085	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.837	0.923	11.880	0.441	0.441	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.023	-0.018	12.596	0.016	0.016	0.000	0.000	0.000	0.000
201	A	212	VAL	0	-0.005	0.001	13.426	-0.062	-0.062	0.000	0.000	0.000	0.000
202	A	213	PHE	0	0.057	0.012	15.742	0.055	0.055	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.003	-0.022	18.072	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	215	LEU	0	0.026	0.000	20.651	0.051	0.051	0.000	0.000	0.000	0.000
205	A	216	ASN	0	0.005	-0.017	24.420	-0.017	-0.017	0.000	0.000	0.000	0.000
206	A	217	PRO	0	-0.022	0.018	27.109	0.018	0.018	0.000	0.000	0.000	0.000
207	A	218	SER	0	0.056	-0.002	30.204	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.894	-0.925	31.547	-0.066	-0.066	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.794	-0.886	34.180	-0.078	-0.078	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.878	-0.910	35.986	-0.081	-0.081	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.085	-0.061	38.419	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	223	VAL	0	0.056	0.037	32.183	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	224	ASP	-1	-0.746	-0.886	33.088	-0.207	-0.207	0.000	0.000	0.000	0.000
214	A	225	ALA	0	-0.092	-0.051	34.364	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	226	ALA	0	0.018	0.025	33.487	0.002	0.002	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.017	0.005	29.022	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.920	0.955	30.696	0.154	0.154	0.000	0.000	0.000	0.000
218	A	229	SER	0	-0.004	0.008	33.011	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	230	VAL	0	0.003	-0.002	27.902	0.005	0.005	0.000	0.000	0.000	0.000
220	A	231	PHE	0	-0.003	0.002	26.164	0.005	0.005	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.966	0.996	29.046	0.113	0.113	0.000	0.000	0.000	0.000
222	A	233	THR	0	-0.014	-0.006	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.011	-0.009	25.392	0.006	0.006	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.045	-0.029	26.329	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	236	ALA	0	-0.009	0.012	28.097	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	237	SER	0	0.012	0.001	27.367	0.004	0.004	0.000	0.000	0.000	0.000
227	A	238	MET	0	-0.070	-0.030	22.351	0.011	0.011	0.000	0.000	0.000	0.000
228	A	239	HIS	0	-0.059	-0.010	18.779	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	240	THR	0	-0.006	-0.014	19.493	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.014	0.021	21.688	0.021	0.021	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.876	0.931	17.828	0.674	0.674	0.000	0.000	0.000	0.000
232	A	243	ARG	1	0.880	0.933	23.068	0.288	0.288	0.000	0.000	0.000	0.000
233	A	244	ILE	0	-0.040	-0.013	21.856	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.801	0.916	25.748	0.391	0.391	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.019	-0.025	28.100	0.031	0.031	0.000	0.000	0.000	0.000
236	A	247	PHE	0	-0.010	-0.011	22.079	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	248	ALA	0	0.024	0.027	26.221	0.037	0.037	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.001	-0.008	23.866	-0.047	-0.047	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.030	-0.011	25.416	0.066	0.066	0.000	0.000	0.000	0.000
240	A	251	GLY	0	0.043	0.017	25.646	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	252	THR	0	0.034	0.014	21.095	0.033	0.033	0.000	0.000	0.000	0.000
242	A	253	ALA	0	0.021	0.030	20.675	-0.092	-0.092	0.000	0.000	0.000	0.000
243	A	254	PHE	0	-0.032	-0.018	17.154	0.108	0.108	0.000	0.000	0.000	0.000
244	A	255	THR	0	-0.009	-0.018	21.950	-0.069	-0.069	0.000	0.000	0.000	0.000
245	A	256	ALA	0	0.018	0.004	22.466	0.049	0.049	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.872	-0.901	24.076	-0.395	-0.395	0.000	0.000	0.000	0.000
247	A	258	THR	0	0.001	-0.016	22.157	0.026	0.026	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.844	-0.903	25.379	-0.271	-0.271	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.031	-0.017	20.653	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	261	HIS	0	-0.009	-0.007	24.759	0.024	0.024	0.000	0.000	0.000	0.000
251	A	262	LEU	0	0.011	0.003	21.410	-0.023	-0.023	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.867	0.917	24.397	0.143	0.143	0.000	0.000	0.000	0.000
253	A	264	ALA	0	-0.072	-0.034	24.598	0.018	0.018	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.763	-0.860	26.611	-0.293	-0.293	0.000	0.000	0.000	0.000
255	A	266	ARG	1	0.889	0.954	28.725	0.216	0.216	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.099	-0.067	27.443	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.004	-0.012	28.177	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.003	0.007	26.579	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	270	ALA	0	-0.004	0.001	27.073	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	271	ASN	0	-0.023	-0.024	21.012	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	272	ARG	1	0.991	0.995	23.985	0.602	0.602	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.031	-0.013	17.989	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.017	0.000	19.928	0.084	0.084	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.017	-0.002	17.178	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	276	ASP	-1	-0.866	-0.921	16.282	-0.990	-0.990	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.062	-0.043	16.554	-0.071	-0.071	0.000	0.000	0.000	0.000
267	A	278	VAL	0	0.004	0.016	11.682	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.016	0.012	14.650	0.119	0.119	0.000	0.000	0.000	0.000
269	A	280	ARG	1	0.794	0.870	13.538	0.235	0.235	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASN)