FMO DATABASE

FMODB ID: 76N8K

Calculation Name: 2EFK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EFK

Chain ID: A

ChEMBL ID:

UniProt ID: Q15642

Base Structure: X-ray

Registration Date: 2023-09-23

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	273
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2790468.606322
FMO2-HF: Nuclear repulsion	2678499.100638
FMO2-HF: Total energy	-111969.505685
FMO2-MP2: Total energy	-112295.513487

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:9:GLY)

Summations of interaction energy for fragment #1(A:9:GLY)

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.
-8.145	-9.191	10.597	-4.958	-4.593	-0.041

Interaction energy analysis for fragmet #1(A:9:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.003

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	11	PHE	0	0.021	0.021	2.921	-2.474	-0.587	0.061	-0.885	-1.062	0.003
4	A	12	GLU	-1	-0.694	-0.848	1.854	-11.526	-14.697	10.538	-4.014	-3.353	-0.044
5	A	13	VAL	0	-0.059	-0.018	4.378	1.123	1.324	-0.001	-0.058	-0.142	0.000
6	A	14	LEU	0	0.065	0.042	6.138	0.556	0.556	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.885	-0.901	7.542	-1.153	-1.153	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.894	0.940	5.173	2.034	2.034	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.022	-0.005	10.170	0.116	0.116	0.000	0.000	0.000	0.000
10	A	18	THR	0	0.025	-0.021	11.710	0.110	0.110	0.000	0.000	0.000	0.000
11	A	19	GLN	0	-0.114	-0.056	13.365	0.056	0.056	0.000	0.000	0.000	0.000
12	A	20	TRP	0	0.072	0.036	14.520	0.069	0.069	0.000	0.000	0.000	0.000
13	A	21	GLY	0	0.026	0.002	16.318	0.050	0.050	0.000	0.000	0.000	0.000
14	A	22	LEU	0	-0.056	-0.035	17.486	0.041	0.041	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.817	-0.902	17.672	-0.326	-0.326	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.071	-0.037	20.448	0.028	0.028	0.000	0.000	0.000	0.000
17	A	25	LEU	0	0.002	0.009	22.341	0.022	0.022	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.762	-0.850	23.776	-0.178	-0.178	0.000	0.000	0.000	0.000
19	A	27	ARG	1	0.914	0.954	22.560	0.199	0.199	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.026	-0.025	26.443	0.012	0.012	0.000	0.000	0.000	0.000
21	A	29	VAL	0	0.020	0.008	28.215	0.011	0.011	0.000	0.000	0.000	0.000
22	A	30	LYS	1	0.836	0.899	29.456	0.113	0.113	0.000	0.000	0.000	0.000
23	A	31	PHE	0	0.003	0.004	30.704	0.008	0.008	0.000	0.000	0.000	0.000
24	A	32	VAL	0	0.049	0.019	32.481	0.008	0.008	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.883	0.955	34.044	0.082	0.082	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.806	-0.883	33.981	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.777	0.872	36.610	0.064	0.064	0.000	0.000	0.000	0.000
28	A	36	THR	0	-0.039	-0.033	38.131	0.006	0.006	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.909	-0.970	38.300	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	38	VAL	0	-0.013	-0.013	40.781	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.769	-0.831	42.758	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	40	GLN	0	0.008	-0.006	43.907	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ALA	0	-0.045	-0.015	45.736	0.003	0.003	0.000	0.000	0.000	0.000
34	A	42	TYR	0	0.026	0.009	47.121	0.003	0.003	0.000	0.000	0.000	0.000
35	A	43	ALA	0	0.059	0.031	48.755	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.980	0.992	50.273	0.048	0.048	0.000	0.000	0.000	0.000
37	A	45	GLN	0	-0.046	-0.018	50.487	0.001	0.001	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.028	0.025	52.101	0.002	0.002	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.768	0.849	53.571	0.036	0.036	0.000	0.000	0.000	0.000
40	A	48	SER	0	-0.099	-0.067	55.727	0.002	0.002	0.000	0.000	0.000	0.000
41	A	49	LEU	0	-0.029	-0.012	57.589	0.001	0.001	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.032	0.009	59.328	0.001	0.001	0.000	0.000	0.000	0.000
43	A	51	LYS	1	0.931	0.964	59.040	0.033	0.033	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.857	0.940	62.265	0.029	0.029	0.000	0.000	0.000	0.000
45	A	53	TYR	0	-0.006	-0.014	62.735	0.000	0.000	0.000	0.000	0.000	0.000
46	A	54	LEU	0	0.033	0.041	64.827	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	PRO	0	0.000	-0.004	67.222	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.976	1.002	69.908	0.023	0.023	0.000	0.000	0.000	0.000
49	A	64	GLU	-1	-0.879	-0.939	76.491	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	65	SER	0	0.038	0.002	75.838	0.000	0.000	0.000	0.000	0.000	0.000
51	A	66	LYS	1	0.896	0.958	77.097	0.014	0.014	0.000	0.000	0.000	0.000
52	A	67	PHE	0	-0.047	-0.001	78.339	0.001	0.001	0.000	0.000	0.000	0.000
53	A	68	SER	0	0.032	-0.006	75.880	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	69	GLN	0	-0.048	-0.036	74.048	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	70	GLN	0	-0.025	-0.020	72.603	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	71	GLN	0	-0.047	-0.028	71.929	0.000	0.000	0.000	0.000	0.000	0.000
57	A	72	SER	0	0.041	-0.003	70.059	0.000	0.000	0.000	0.000	0.000	0.000
58	A	73	PHE	0	-0.022	-0.001	66.576	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	74	VAL	0	0.004	-0.005	66.984	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	75	GLN	0	-0.010	-0.008	66.306	0.000	0.000	0.000	0.000	0.000	0.000
61	A	76	ILE	0	0.007	0.005	62.945	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	77	LEU	0	-0.027	-0.015	62.371	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	78	GLN	0	-0.062	-0.044	61.716	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	79	GLU	-1	-0.770	-0.863	60.078	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	80	VAL	0	0.016	0.009	57.320	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	81	ASN	0	-0.040	-0.012	56.674	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.822	-0.904	56.354	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	83	PHE	0	0.028	0.005	51.047	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	84	ALA	0	-0.012	-0.012	52.303	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	85	GLY	0	0.015	0.006	51.416	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	86	GLN	0	0.005	-0.004	50.704	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	87	ARG	1	0.740	0.830	45.014	0.042	0.042	0.000	0.000	0.000	0.000
73	A	88	GLU	-1	-0.798	-0.877	46.657	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.005	0.013	46.581	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	90	VAL	0	0.008	0.015	42.546	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	91	ALA	0	-0.012	-0.006	42.375	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	92	GLU	-1	-0.853	-0.945	41.656	-0.058	-0.058	0.000	0.000	0.000	0.000
78	A	93	ASN	0	-0.032	-0.015	41.764	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	94	LEU	0	0.038	0.029	37.411	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	95	SER	0	0.002	0.006	37.146	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	96	VAL	0	-0.011	-0.010	37.633	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	97	ARG	1	0.805	0.850	36.641	0.041	0.041	0.000	0.000	0.000	0.000
83	A	98	VAL	0	0.000	0.018	32.340	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	99	CYS	0	-0.049	-0.015	32.665	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	100	LEU	0	0.002	0.022	32.972	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	101	GLU	-1	-0.828	-0.903	32.521	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.006	-0.006	28.292	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	103	THR	0	-0.022	-0.017	28.006	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	104	LYS	1	0.833	0.914	28.311	0.081	0.081	0.000	0.000	0.000	0.000
90	A	105	TYR	0	0.005	-0.028	23.335	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	106	SER	0	0.047	-0.005	23.992	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	107	GLN	0	-0.027	-0.008	23.154	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	108	GLU	-1	-0.872	-0.933	23.645	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	109	MET	0	0.002	0.028	20.446	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	110	LYS	1	0.837	0.904	19.201	0.175	0.175	0.000	0.000	0.000	0.000
96	A	111	GLN	0	-0.006	-0.015	18.857	-0.035	-0.035	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.757	-0.850	18.960	-0.122	-0.122	0.000	0.000	0.000	0.000
98	A	113	ARG	1	0.916	0.949	12.158	0.582	0.582	0.000	0.000	0.000	0.000
99	A	114	LYS	1	0.867	0.946	14.451	0.163	0.163	0.000	0.000	0.000	0.000
100	A	115	MET	0	-0.026	-0.005	15.376	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	116	HIS	0	0.027	0.004	13.380	0.017	0.017	0.000	0.000	0.000	0.000
102	A	117	PHE	0	0.024	0.011	7.371	0.063	0.063	0.000	0.000	0.000	0.000
103	A	118	GLN	0	-0.016	-0.022	11.269	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.883	-0.926	13.563	0.014	0.014	0.000	0.000	0.000	0.000
105	A	120	GLY	0	0.049	0.025	9.447	0.068	0.068	0.000	0.000	0.000	0.000
106	A	121	ARG	1	0.750	0.836	5.477	1.776	1.776	0.000	0.000	0.000	0.000
107	A	122	ARG	1	0.955	0.982	10.246	0.134	0.134	0.000	0.000	0.000	0.000
108	A	123	ALA	0	0.018	0.021	10.418	0.027	0.027	0.000	0.000	0.000	0.000
109	A	124	GLN	0	0.015	0.014	4.449	0.140	0.177	-0.001	-0.001	-0.036	0.000
110	A	125	GLN	0	-0.013	-0.011	9.506	0.030	0.030	0.000	0.000	0.000	0.000
111	A	126	GLN	0	-0.030	-0.005	12.793	0.008	0.008	0.000	0.000	0.000	0.000
112	A	127	LEU	0	0.008	0.015	9.671	0.009	0.009	0.000	0.000	0.000	0.000
113	A	128	GLU	-1	-0.793	-0.893	11.508	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	129	ASN	0	-0.017	-0.022	13.225	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.009	0.010	16.139	0.001	0.001	0.000	0.000	0.000	0.000
116	A	131	PHE	0	-0.014	-0.006	13.792	0.012	0.012	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.866	0.916	15.194	0.051	0.051	0.000	0.000	0.000	0.000
118	A	133	GLN	0	0.012	0.020	18.749	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.013	0.006	17.327	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.781	-0.872	17.911	0.095	0.095	0.000	0.000	0.000	0.000
121	A	136	ASN	0	-0.033	-0.022	20.749	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	137	SER	0	0.013	0.001	23.398	0.001	0.001	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.839	0.907	19.737	-0.111	-0.111	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.838	0.894	23.419	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.817	0.912	26.284	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	141	PHE	0	0.079	0.027	27.455	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	142	GLU	-1	-0.782	-0.857	27.506	0.041	0.041	0.000	0.000	0.000	0.000
128	A	143	ARG	1	0.886	0.926	28.546	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	144	ASP	-1	-0.745	-0.871	32.451	0.030	0.030	0.000	0.000	0.000	0.000
130	A	145	CYS	0	-0.019	0.000	32.560	0.000	0.000	0.000	0.000	0.000	0.000
131	A	146	ARG	1	0.874	0.927	30.465	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	147	GLU	-1	-0.889	-0.934	35.940	0.018	0.018	0.000	0.000	0.000	0.000
133	A	148	ALA	0	0.010	0.010	38.070	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	149	GLU	-1	-0.896	-0.940	38.608	0.034	0.034	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.824	0.891	38.772	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	151	ALA	0	-0.009	0.011	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	152	ALA	0	0.036	0.013	43.253	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	153	GLN	0	0.028	0.026	43.112	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	154	THR	0	-0.072	-0.052	45.925	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	155	ALA	0	0.002	-0.008	48.018	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	156	GLU	-1	-0.871	-0.914	48.474	0.027	0.027	0.000	0.000	0.000	0.000
142	A	157	ARG	1	0.880	0.929	47.280	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	158	LEU	0	-0.034	-0.025	51.957	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.799	-0.888	53.233	0.022	0.022	0.000	0.000	0.000	0.000
145	A	160	GLN	0	-0.112	-0.064	51.412	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.859	-0.911	55.990	0.014	0.014	0.000	0.000	0.000	0.000
147	A	162	ILE	0	-0.029	-0.015	58.171	0.000	0.000	0.000	0.000	0.000	0.000
148	A	163	ASN	0	-0.097	-0.058	61.265	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	164	ALA	0	0.009	0.025	58.169	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.039	-0.047	60.146	0.000	0.000	0.000	0.000	0.000	0.000
151	A	166	LYS	1	0.988	0.961	59.275	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	167	ALA	0	0.011	0.019	58.541	0.001	0.001	0.000	0.000	0.000	0.000
153	A	168	ASP	-1	-0.823	-0.890	56.288	0.013	0.013	0.000	0.000	0.000	0.000
154	A	169	VAL	0	0.042	0.029	54.549	0.001	0.001	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.858	-0.912	53.547	0.023	0.023	0.000	0.000	0.000	0.000
156	A	171	LYS	1	0.843	0.914	52.890	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	172	ALA	0	-0.009	0.000	50.239	0.000	0.000	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.828	0.892	48.877	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	174	GLN	0	-0.032	-0.028	48.481	0.002	0.002	0.000	0.000	0.000	0.000
160	A	175	GLN	0	-0.035	-0.008	44.241	0.000	0.000	0.000	0.000	0.000	0.000
161	A	176	ALA	0	0.016	0.002	44.491	0.001	0.001	0.000	0.000	0.000	0.000
162	A	177	HIS	0	0.007	0.004	43.646	0.003	0.003	0.000	0.000	0.000	0.000
163	A	178	LEU	0	-0.007	0.004	43.354	0.002	0.002	0.000	0.000	0.000	0.000
164	A	179	ARG	1	0.878	0.916	36.444	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	180	SER	0	0.028	0.010	39.173	0.003	0.003	0.000	0.000	0.000	0.000
166	A	181	HIS	0	-0.001	0.007	39.094	0.005	0.005	0.000	0.000	0.000	0.000
167	A	182	MET	0	0.000	0.019	37.063	0.002	0.002	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.016	-0.010	34.869	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	GLU	-1	-0.848	-0.910	34.473	0.071	0.071	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.912	-0.949	34.264	0.044	0.044	0.000	0.000	0.000	0.000
171	A	186	SER	0	0.030	0.015	30.495	0.002	0.002	0.000	0.000	0.000	0.000
172	A	187	LYS	1	0.790	0.886	29.983	-0.062	-0.062	0.000	0.000	0.000	0.000
173	A	188	ASN	0	-0.034	-0.026	29.385	0.013	0.013	0.000	0.000	0.000	0.000
174	A	189	GLU	-1	-0.918	-0.952	28.675	0.057	0.057	0.000	0.000	0.000	0.000
175	A	190	TYR	0	-0.022	-0.019	22.491	0.011	0.011	0.000	0.000	0.000	0.000
176	A	191	ALA	0	0.010	0.003	24.685	0.014	0.014	0.000	0.000	0.000	0.000
177	A	192	ALA	0	-0.001	0.005	25.246	0.015	0.015	0.000	0.000	0.000	0.000
178	A	193	GLN	0	0.025	-0.003	22.285	0.020	0.020	0.000	0.000	0.000	0.000
179	A	194	LEU	0	0.002	0.014	19.647	0.020	0.020	0.000	0.000	0.000	0.000
180	A	195	GLN	0	0.021	0.018	20.403	0.030	0.030	0.000	0.000	0.000	0.000
181	A	196	ARG	1	0.835	0.903	20.423	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	197	PHE	0	0.039	0.012	12.661	0.020	0.020	0.000	0.000	0.000	0.000
183	A	198	ASN	0	-0.017	-0.025	16.231	0.081	0.081	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.894	0.952	16.735	-0.138	-0.138	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.827	-0.897	16.123	0.233	0.233	0.000	0.000	0.000	0.000
186	A	201	GLN	0	-0.019	-0.010	11.313	0.075	0.075	0.000	0.000	0.000	0.000
187	A	202	ALA	0	0.002	0.000	12.243	0.138	0.138	0.000	0.000	0.000	0.000
188	A	203	HIS	0	0.034	0.011	14.052	0.097	0.097	0.000	0.000	0.000	0.000
189	A	204	PHE	0	0.003	-0.005	6.866	0.012	0.012	0.000	0.000	0.000	0.000
190	A	205	TYR	0	-0.007	-0.016	5.597	0.149	0.149	0.000	0.000	0.000	0.000
191	A	206	PHE	0	-0.041	-0.009	10.236	0.067	0.067	0.000	0.000	0.000	0.000
192	A	207	SER	0	-0.005	0.001	13.468	-0.049	-0.049	0.000	0.000	0.000	0.000
193	A	208	GLN	0	-0.026	-0.016	11.802	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	209	MET	0	-0.030	-0.006	6.377	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	210	PRO	0	0.041	0.019	9.188	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	211	GLN	0	0.042	0.025	11.472	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	212	ILE	0	-0.061	-0.022	9.921	-0.111	-0.111	0.000	0.000	0.000	0.000
198	A	213	PHE	0	-0.023	-0.037	5.384	-0.133	-0.133	0.000	0.000	0.000	0.000
199	A	214	ASP	-1	-0.846	-0.915	10.863	0.150	0.150	0.000	0.000	0.000	0.000
200	A	215	LYS	1	0.815	0.889	14.576	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	216	LEU	0	-0.049	-0.016	9.648	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	217	GLN	0	-0.040	-0.026	13.635	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	218	ASP	-1	-0.805	-0.891	15.107	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	219	MET	0	-0.026	-0.003	15.730	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	220	ASP	-1	-0.809	-0.887	15.379	-0.307	-0.307	0.000	0.000	0.000	0.000
206	A	221	GLU	-1	-0.834	-0.918	17.531	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	222	ARG	1	0.746	0.846	20.289	0.087	0.087	0.000	0.000	0.000	0.000
208	A	223	ARG	1	0.782	0.888	16.630	0.250	0.250	0.000	0.000	0.000	0.000
209	A	224	ALA	0	-0.045	-0.026	20.525	0.002	0.002	0.000	0.000	0.000	0.000
210	A	225	THR	0	0.005	-0.011	22.508	0.009	0.009	0.000	0.000	0.000	0.000
211	A	226	ARG	1	0.861	0.925	25.615	0.086	0.086	0.000	0.000	0.000	0.000
212	A	227	LEU	0	-0.018	-0.008	23.357	0.002	0.002	0.000	0.000	0.000	0.000
213	A	228	GLY	0	0.016	0.007	26.511	0.004	0.004	0.000	0.000	0.000	0.000
214	A	229	ALA	0	0.009	-0.003	28.209	0.006	0.006	0.000	0.000	0.000	0.000
215	A	230	GLY	0	0.023	0.012	29.924	0.003	0.003	0.000	0.000	0.000	0.000
216	A	231	TYR	0	-0.054	-0.013	25.739	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	232	GLY	0	0.021	0.029	31.760	0.004	0.004	0.000	0.000	0.000	0.000
218	A	233	LEU	0	0.063	0.025	33.645	0.003	0.003	0.000	0.000	0.000	0.000
219	A	234	LEU	0	-0.056	-0.022	34.104	0.002	0.002	0.000	0.000	0.000	0.000
220	A	235	SER	0	-0.066	-0.042	36.834	0.004	0.004	0.000	0.000	0.000	0.000
221	A	236	GLU	-1	-0.893	-0.958	36.948	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	237	ALA	0	0.013	0.005	40.132	0.003	0.003	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.814	-0.888	41.653	-0.045	-0.045	0.000	0.000	0.000	0.000
224	A	239	LEU	0	-0.015	-0.021	41.606	0.003	0.003	0.000	0.000	0.000	0.000
225	A	240	GLU	-1	-0.814	-0.866	43.276	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	241	VAL	0	0.019	0.015	46.681	0.002	0.002	0.000	0.000	0.000	0.000
227	A	242	VAL	0	-0.030	0.001	47.443	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	PRO	0	0.003	-0.006	50.049	0.001	0.001	0.000	0.000	0.000	0.000
229	A	244	ILE	0	0.002	0.005	52.638	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	ILE	0	0.023	0.004	49.504	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	ALA	0	-0.011	-0.002	53.690	0.001	0.001	0.000	0.000	0.000	0.000
232	A	247	LYS	1	0.801	0.887	55.865	0.025	0.025	0.000	0.000	0.000	0.000
233	A	248	CYS	0	-0.034	-0.006	56.452	0.000	0.000	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.021	-0.011	54.587	0.001	0.001	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.774	-0.876	58.833	-0.017	-0.017	0.000	0.000	0.000	0.000
236	A	251	GLY	0	0.007	0.011	61.459	0.001	0.001	0.000	0.000	0.000	0.000
237	A	252	MET	0	-0.037	-0.029	59.320	0.000	0.000	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.834	0.907	62.999	0.018	0.018	0.000	0.000	0.000	0.000
239	A	254	VAL	0	-0.009	-0.015	64.682	0.001	0.001	0.000	0.000	0.000	0.000
240	A	255	ALA	0	0.008	0.017	66.519	0.001	0.001	0.000	0.000	0.000	0.000
241	A	256	ALA	0	-0.015	-0.004	66.909	0.001	0.001	0.000	0.000	0.000	0.000
242	A	257	ASN	0	-0.098	-0.064	67.935	0.001	0.001	0.000	0.000	0.000	0.000
243	A	258	ALA	0	-0.001	0.017	70.952	0.001	0.001	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.048	-0.016	72.068	0.000	0.000	0.000	0.000	0.000	0.000
245	A	260	ASP	-1	-0.776	-0.893	74.721	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	261	PRO	0	0.037	0.010	77.547	0.000	0.000	0.000	0.000	0.000	0.000
247	A	262	LYS	1	0.936	0.982	80.130	0.011	0.011	0.000	0.000	0.000	0.000
248	A	263	ASN	0	-0.025	-0.014	81.404	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	ASP	-1	-0.709	-0.831	78.686	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	265	SER	0	-0.032	-0.039	82.207	0.000	0.000	0.000	0.000	0.000	0.000
251	A	266	HIS	0	-0.050	-0.024	85.290	0.000	0.000	0.000	0.000	0.000	0.000
252	A	267	VAL	0	0.008	-0.011	83.018	0.000	0.000	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.010	0.009	85.024	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	ILE	0	-0.028	-0.021	86.921	0.000	0.000	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.868	-0.909	88.832	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	271	LEU	0	-0.016	-0.015	85.734	0.000	0.000	0.000	0.000	0.000	0.000
257	A	272	HIS	0	0.029	0.018	86.939	0.000	0.000	0.000	0.000	0.000	0.000
258	A	273	LYS	1	0.804	0.895	91.972	0.011	0.011	0.000	0.000	0.000	0.000
259	A	274	SER	0	-0.025	-0.011	94.637	0.000	0.000	0.000	0.000	0.000	0.000
260	A	275	GLY	0	0.037	0.022	96.033	0.000	0.000	0.000	0.000	0.000	0.000
261	A	276	PHE	0	-0.086	-0.032	92.659	0.000	0.000	0.000	0.000	0.000	0.000
262	A	277	ALA	0	0.008	-0.003	98.609	0.000	0.000	0.000	0.000	0.000	0.000
263	A	278	ARG	1	0.931	0.969	100.626	0.009	0.009	0.000	0.000	0.000	0.000
264	A	279	PRO	0	-0.008	0.005	104.291	0.000	0.000	0.000	0.000	0.000	0.000
265	A	280	GLY	0	0.014	-0.005	107.339	0.000	0.000	0.000	0.000	0.000	0.000
266	A	281	ASP	-1	-0.949	-0.973	110.749	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	282	VAL	0	-0.051	-0.022	113.031	0.000	0.000	0.000	0.000	0.000	0.000
268	A	283	GLU	-1	-0.933	-0.964	115.289	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	284	PHE	0	-0.070	-0.039	118.785	0.000	0.000	0.000	0.000	0.000	0.000
270	A	285	GLU	-1	-0.916	-0.955	120.746	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	286	ASP	-1	-0.877	-0.916	122.816	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	287	PHE	0	-0.031	-0.019	122.457	0.000	0.000	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.136	-0.078	128.051	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLY)