FMO DATABASE

FMODB ID: JQY89

Calculation Name: 2EKC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EKC

Chain ID: A

ChEMBL ID:

UniProt ID: O67502

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	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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3491074.809641
FMO2-HF: Nuclear repulsion	3391468.318859
FMO2-HF: Total energy	-99606.490782
FMO2-MP2: Total energy	-99898.748447

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.
3.738	-15.105	37.068	-5.181	-13.042	-0.068

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 : -0.095 / q_NPA : -0.040

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	ARG	1	0.877	0.908	3.222	5.308	-2.757	0.042	9.256	-1.232	0.006
4	A	4	ILE	0	-0.023	-0.002	4.632	-0.328	-0.132	-0.001	-0.014	-0.181	0.000
5	A	5	SER	0	0.015	-0.016	1.699	8.184	-7.081	29.315	-9.602	-4.448	-0.022
6	A	6	ASP	-1	-0.899	-0.935	3.435	-0.354	0.237	0.009	-0.282	-0.318	-0.001
7	A	7	LYS	1	0.852	0.924	6.053	0.111	0.111	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.017	6.941	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.074	-0.029	6.408	0.058	0.058	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.821	-0.901	9.013	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.057	-0.034	11.372	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.959	0.985	10.801	-0.375	-0.375	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.985	-0.980	13.499	0.091	0.091	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.874	0.942	15.431	-0.062	-0.062	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.893	0.951	16.826	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.870	-0.958	16.521	0.032	0.032	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.911	0.975	15.563	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.029	-0.005	12.724	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.017	-0.007	14.865	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.008	13.768	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.008	-0.027	16.542	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.021	-0.005	18.786	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.018	-0.016	20.865	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.017	0.006	22.309	0.014	0.014	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.007	0.011	22.041	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.033	-0.004	24.933	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.054	0.016	28.298	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.039	-0.041	29.602	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.743	-0.855	31.714	0.040	0.040	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.036	0.019	23.793	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.902	-0.937	28.418	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.054	-0.072	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.052	-0.026	26.640	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.042	0.021	23.558	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.919	0.956	25.451	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.021	0.013	26.995	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.038	-0.005	20.332	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.914	0.957	22.565	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.887	-0.930	23.959	0.032	0.032	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.009	-0.009	20.907	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	0.011	17.776	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.945	0.978	20.626	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.125	-0.075	23.315	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.005	0.007	20.141	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.047	-0.001	16.770	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.785	-0.867	13.256	0.043	0.043	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.009	-0.003	10.148	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	0.000	13.388	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.872	-0.945	14.663	0.119	0.119	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.011	-0.028	16.145	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.011	0.011	18.706	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.013	-0.008	20.414	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.011	-0.017	22.350	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.008	-0.014	25.334	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.002	-0.022	27.325	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.943	-0.961	29.320	0.036	0.036	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.016	0.003	27.210	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.031	0.000	27.803	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.013	0.002	24.561	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.826	-0.892	24.625	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.003	-0.003	27.089	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.050	-0.001	29.836	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.031	-0.018	30.053	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.002	0.001	25.295	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.015	-0.006	28.624	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.014	0.015	30.678	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.023	-0.015	28.352	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.039	0.025	24.793	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.913	-0.949	29.374	0.037	0.037	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.044	-0.034	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.007	0.010	28.673	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.022	0.003	28.839	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.881	0.952	31.647	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.099	-0.042	32.265	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.033	-0.010	32.489	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.060	-0.013	26.180	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.856	0.911	26.699	-0.070	-0.070	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.017	-0.001	17.614	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.894	-0.970	21.763	0.108	0.108	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.777	-0.868	22.698	0.077	0.077	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.038	-0.022	19.179	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.019	-0.015	16.248	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.882	-0.922	18.447	0.091	0.091	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.039	-0.005	19.854	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.019	-0.027	14.815	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.853	-0.936	16.111	0.106	0.106	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.097	-0.069	17.153	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.003	-0.003	17.772	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.805	0.910	10.793	-0.273	-0.273	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.889	0.941	15.034	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.920	-0.952	17.323	0.037	0.037	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.029	-0.009	16.392	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.012	0.006	13.176	0.030	0.030	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.851	-0.927	10.647	-0.063	-0.063	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.061	-0.014	10.915	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	-0.001	8.507	0.055	0.055	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.068	-0.032	10.528	-0.083	-0.083	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.017	0.002	9.480	0.140	0.140	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.023	-0.001	12.720	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.023	0.034	15.340	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.011	-0.051	17.100	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.007	-0.004	19.349	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.053	0.008	19.758	0.019	0.019	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.020	0.009	21.816	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.037	-0.023	22.428	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.036	0.021	17.225	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.009	0.011	20.850	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.928	0.968	23.411	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.087	-0.036	21.466	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.024	0.014	22.256	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.068	0.032	17.701	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.798	-0.874	16.820	0.193	0.193	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.934	0.973	16.725	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.031	0.024	16.030	0.011	0.011	0.000	0.000	0.000	0.000
115	A	115	CYS	0	0.004	0.003	12.657	0.037	0.037	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.970	0.989	13.075	-0.077	-0.077	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.032	-0.030	13.979	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.038	0.008	13.086	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.908	0.972	3.549	-1.900	-1.699	0.002	-0.031	-0.172	0.000
120	A	120	GLU	-1	-0.978	-0.994	10.649	0.141	0.141	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.880	0.959	13.075	-0.172	-0.172	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.001	0.017	10.904	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.017	0.006	10.954	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.788	-0.892	7.102	1.064	1.064	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.048	0.018	6.912	0.606	0.606	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.044	-0.023	9.306	-0.104	-0.104	0.000	0.000	0.000	0.000
127	A	127	ILE	0	0.039	0.027	12.094	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.025	-0.018	14.814	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.040	-0.026	17.635	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.828	-0.922	20.474	0.061	0.061	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.022	-0.006	16.703	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.032	0.029	20.712	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.025	-0.027	21.590	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.924	-0.969	21.904	0.022	0.022	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.874	-0.934	21.367	0.052	0.052	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.069	-0.031	17.585	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.904	-0.965	16.351	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.922	-0.952	16.056	0.075	0.075	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.018	0.001	14.517	0.024	0.024	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.900	0.952	12.164	0.091	0.091	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.012	0.005	11.238	0.045	0.045	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.000	-0.005	12.177	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.008	-0.005	9.781	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.981	1.002	7.430	0.367	0.367	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.796	0.902	7.857	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.085	-0.073	9.667	-0.068	-0.068	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.055	-0.022	3.436	-0.292	0.020	1.003	-0.229	-1.085	0.000
148	A	148	LEU	0	-0.061	-0.019	5.408	0.694	0.816	-0.001	-0.011	-0.110	0.000
149	A	149	SER	0	-0.006	-0.022	4.419	-0.552	-0.442	-0.001	-0.008	-0.101	0.000
150	A	150	PHE	0	-0.005	-0.030	6.356	-0.107	-0.107	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.000	-0.001	8.843	-0.187	-0.187	0.000	0.000	0.000	0.000
152	A	152	PRO	0	-0.065	-0.011	10.902	0.039	0.039	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.038	0.004	13.947	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.025	-0.013	17.138	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.017	-0.006	19.271	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.019	0.007	22.754	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.046	-0.028	24.989	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.014	0.032	21.655	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.054	0.023	23.684	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ARG	1	1.017	0.993	22.603	0.015	0.015	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.959	0.972	21.429	0.019	0.019	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.953	0.984	20.149	0.024	0.024	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.088	0.037	17.442	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.960	0.989	16.591	0.056	0.056	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	-0.007	15.989	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.007	-0.001	13.955	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	CYS	0	-0.084	-0.025	12.101	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.982	-0.976	10.809	-0.211	-0.211	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.025	-0.006	11.133	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.005	0.005	8.960	0.040	0.040	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.837	-0.891	4.158	-0.575	-0.427	-0.001	-0.012	-0.136	0.000
172	A	172	GLU	-1	-0.796	-0.928	2.250	-9.092	-6.324	6.702	-4.245	-5.225	-0.051
173	A	173	MET	0	-0.023	0.004	4.949	0.401	0.440	-0.001	-0.003	-0.034	0.000
174	A	174	THR	0	0.012	0.000	8.547	0.049	0.049	0.000	0.000	0.000	0.000
175	A	175	TYR	0	0.056	0.033	12.230	0.021	0.021	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.015	0.008	15.360	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.029	0.019	18.794	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.037	-0.011	22.098	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.043	0.021	24.390	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.062	-0.043	26.878	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.019	0.004	28.568	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	TYR	0	0.030	-0.018	26.300	0.000	0.000	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.869	-0.935	27.038	0.007	0.007	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.938	0.966	27.879	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	194	ILE	0	-0.019	0.000	21.184	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.944	0.993	23.071	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.925	0.962	23.588	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.772	0.905	21.663	0.012	0.012	0.000	0.000	0.000	0.000
189	A	198	VAL	0	0.031	0.007	18.078	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	199	GLU	-1	-0.850	-0.924	19.372	0.005	0.005	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.831	-0.922	21.119	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	201	TYR	0	-0.092	-0.077	11.886	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	202	ARG	1	0.812	0.901	14.024	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.927	-0.953	17.235	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	204	LEU	0	-0.122	-0.068	17.604	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	206	ASP	-1	-0.843	-0.916	10.835	0.038	0.038	0.000	0.000	0.000	0.000
197	A	207	LYS	1	0.798	0.889	6.940	0.616	0.616	0.000	0.000	0.000	0.000
198	A	208	PRO	0	0.028	0.042	7.449	0.041	0.041	0.000	0.000	0.000	0.000
199	A	209	VAL	0	-0.025	-0.015	10.421	-0.054	-0.054	0.000	0.000	0.000	0.000
200	A	210	VAL	0	-0.014	0.008	12.534	0.024	0.024	0.000	0.000	0.000	0.000
201	A	211	VAL	0	0.018	-0.013	15.080	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	212	GLY	0	0.063	0.031	18.791	0.006	0.006	0.000	0.000	0.000	0.000
203	A	213	PHE	0	-0.047	-0.028	21.015	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	214	GLY	0	0.012	0.004	24.623	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	215	VAL	0	0.027	0.027	22.771	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	216	SER	0	-0.091	-0.061	25.931	0.002	0.002	0.000	0.000	0.000	0.000
207	A	217	LYS	1	0.952	0.984	28.103	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	218	LYS	1	1.039	1.033	26.955	-0.023	-0.023	0.000	0.000	0.000	0.000
209	A	219	GLU	-1	-0.921	-0.974	26.974	0.021	0.021	0.000	0.000	0.000	0.000
210	A	220	HIS	0	0.074	0.033	26.587	0.001	0.001	0.000	0.000	0.000	0.000
211	A	221	ALA	0	0.023	0.017	22.774	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	222	ARG	1	0.914	0.964	22.902	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	223	GLU	-1	-0.957	-0.984	24.508	0.017	0.017	0.000	0.000	0.000	0.000
214	A	224	ILE	0	-0.013	0.015	20.485	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	225	GLY	0	0.015	0.008	19.696	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	226	SER	0	-0.080	-0.059	20.197	0.002	0.002	0.000	0.000	0.000	0.000
217	A	227	PHE	0	0.001	-0.017	20.749	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	ALA	0	-0.028	0.003	17.191	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	229	ASP	-1	-0.808	-0.898	12.708	0.021	0.021	0.000	0.000	0.000	0.000
220	A	230	GLY	0	0.034	0.003	14.304	0.006	0.006	0.000	0.000	0.000	0.000
221	A	231	VAL	0	-0.054	-0.007	15.777	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	232	VAL	0	0.053	0.026	16.606	0.003	0.003	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.052	-0.024	19.111	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	234	GLY	0	0.098	0.039	21.826	0.006	0.006	0.000	0.000	0.000	0.000
225	A	235	SER	0	-0.013	-0.002	23.937	0.000	0.000	0.000	0.000	0.000	0.000
226	A	236	ALA	0	0.001	-0.006	27.279	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	237	LEU	0	0.025	0.018	22.769	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	238	VAL	0	0.060	0.020	26.188	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	239	LYS	1	0.949	0.974	28.649	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	240	LEU	0	-0.047	-0.015	29.977	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	241	ALA	0	0.062	0.030	29.034	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.016	0.011	31.186	0.000	0.000	0.000	0.000	0.000	0.000
233	A	243	GLN	0	-0.098	-0.048	33.853	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	244	LYS	1	0.959	0.973	33.927	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	245	LYS	1	0.905	0.977	34.240	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	246	ILE	0	0.018	-0.011	29.872	0.001	0.001	0.000	0.000	0.000	0.000
237	A	247	GLU	-1	-0.891	-0.938	30.690	0.023	0.023	0.000	0.000	0.000	0.000
238	A	248	ASP	-1	-0.886	-0.954	31.904	0.025	0.025	0.000	0.000	0.000	0.000
239	A	249	LEU	0	-0.062	-0.024	26.356	0.000	0.000	0.000	0.000	0.000	0.000
240	A	250	GLY	0	0.048	0.016	26.996	0.001	0.001	0.000	0.000	0.000	0.000
241	A	251	ASN	0	-0.040	-0.026	27.474	0.000	0.000	0.000	0.000	0.000	0.000
242	A	252	LEU	0	0.003	0.009	27.149	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	253	VAL	0	-0.019	-0.011	22.248	0.000	0.000	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.968	0.991	23.970	-0.025	-0.025	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.938	-0.965	25.789	0.023	0.023	0.000	0.000	0.000	0.000
246	A	256	LEU	0	-0.040	-0.039	23.403	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	257	LYS	1	0.827	0.903	17.043	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	258	GLU	-1	-0.924	-0.969	22.429	0.024	0.024	0.000	0.000	0.000	0.000
249	A	259	GLY	0	-0.104	-0.046	24.993	0.000	0.000	0.000	0.000	0.000	0.000
250	A	260	LEU	0	-0.042	-0.011	18.610	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	261	ARG	1	0.907	0.975	19.903	-0.030	-0.030	0.000	0.000	0.000	0.000
252	A	262	GLU	-1	-0.952	-0.964	21.637	0.037	0.037	0.000	0.000	0.000	0.000

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