FMO DATABASE

FMODB ID: 94GN2

Calculation Name: 2FKJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FKJ

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL66

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	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	361
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4435783.161883
FMO2-HF: Nuclear repulsion	4298471.729061
FMO2-HF: Total energy	-137311.432823
FMO2-MP2: Total energy	-137718.778299

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:28:ASN)

Summations of interaction energy for fragment #1(A:28: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.
-8.427	-5.216	0.187	-1.4	-1.996	0.004

Interaction energy analysis for fragmet #1(A:28:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	30	VAL	0	-0.034	-0.010	3.859	-1.329	0.542	-0.008	-1.032	-0.831	0.003
4	A	31	SER	0	-0.016	-0.009	7.179	-0.377	-0.377	0.000	0.000	0.000	0.000
5	A	32	VAL	0	0.018	0.019	9.748	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	33	ASP	-1	-0.975	-1.001	13.015	1.055	1.055	0.000	0.000	0.000	0.000
7	A	34	LEU	0	-0.009	-0.006	15.428	-0.062	-0.062	0.000	0.000	0.000	0.000
8	A	35	PRO	0	0.031	0.023	18.453	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	36	GLY	0	-0.037	-0.043	21.159	0.014	0.014	0.000	0.000	0.000	0.000
10	A	37	GLU	-1	-0.959	-0.985	20.665	0.533	0.533	0.000	0.000	0.000	0.000
11	A	38	MET	0	-0.019	0.017	16.923	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	39	LYS	1	0.957	0.972	12.733	-1.127	-1.127	0.000	0.000	0.000	0.000
13	A	40	VAL	0	0.005	0.024	11.176	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	41	LEU	0	-0.037	-0.019	5.442	0.123	0.123	0.000	0.000	0.000	0.000
15	A	42	VAL	0	0.032	0.026	7.746	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	43	SER	0	0.021	0.000	4.568	1.061	1.304	-0.001	-0.028	-0.213	0.000
17	A	44	LYS	1	0.917	0.951	2.955	-6.874	-5.777	0.196	-0.340	-0.952	0.001
18	A	45	GLU	-1	-0.975	-0.987	5.927	-0.944	-0.944	0.000	0.000	0.000	0.000
19	A	46	LYS	1	0.853	0.948	7.511	-0.296	-0.296	0.000	0.000	0.000	0.000
20	A	47	ASN	0	0.094	0.064	9.003	-0.293	-0.293	0.000	0.000	0.000	0.000
21	A	48	LYS	1	0.930	0.949	10.683	0.168	0.168	0.000	0.000	0.000	0.000
22	A	49	ASP	-1	-0.924	-0.954	13.630	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	50	GLY	0	-0.010	0.003	14.360	0.044	0.044	0.000	0.000	0.000	0.000
24	A	51	LYS	1	0.880	0.941	14.066	-0.276	-0.276	0.000	0.000	0.000	0.000
25	A	52	TYR	0	0.017	0.000	9.385	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	53	ASP	-1	-0.878	-0.949	7.437	0.689	0.689	0.000	0.000	0.000	0.000
27	A	54	LEU	0	-0.029	-0.030	8.285	0.610	0.610	0.000	0.000	0.000	0.000
28	A	55	ILE	0	-0.039	-0.006	6.627	-0.311	-0.311	0.000	0.000	0.000	0.000
29	A	56	ALA	0	0.036	0.016	9.714	0.326	0.326	0.000	0.000	0.000	0.000
30	A	57	THR	0	-0.032	-0.002	12.157	-0.245	-0.245	0.000	0.000	0.000	0.000
31	A	58	VAL	0	0.032	0.004	14.603	0.027	0.027	0.000	0.000	0.000	0.000
32	A	59	ASP	-1	-0.909	-0.939	18.277	0.313	0.313	0.000	0.000	0.000	0.000
33	A	60	LYS	1	0.852	0.910	18.298	-0.294	-0.294	0.000	0.000	0.000	0.000
34	A	61	LEU	0	0.006	0.009	18.115	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	62	GLU	-1	-0.941	-0.972	10.675	0.519	0.519	0.000	0.000	0.000	0.000
36	A	63	LEU	0	-0.012	-0.003	14.297	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	64	LYS	1	1.001	0.984	8.654	-0.393	-0.393	0.000	0.000	0.000	0.000
38	A	65	GLY	0	0.026	0.012	12.178	-0.163	-0.163	0.000	0.000	0.000	0.000
39	A	66	THR	0	-0.019	-0.001	12.224	0.143	0.143	0.000	0.000	0.000	0.000
40	A	67	SER	0	-0.025	0.009	13.653	-0.132	-0.132	0.000	0.000	0.000	0.000
41	A	68	ASP	-1	-0.881	-0.963	14.693	0.413	0.413	0.000	0.000	0.000	0.000
42	A	69	LYS	1	0.905	0.959	15.970	-0.519	-0.519	0.000	0.000	0.000	0.000
43	A	70	ASN	0	0.037	0.019	11.375	0.002	0.002	0.000	0.000	0.000	0.000
44	A	71	ASN	0	0.008	-0.001	12.664	0.192	0.192	0.000	0.000	0.000	0.000
45	A	72	GLY	0	0.040	0.005	12.731	0.045	0.045	0.000	0.000	0.000	0.000
46	A	73	SER	0	-0.071	-0.013	13.727	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	74	GLY	0	0.045	0.013	15.566	0.070	0.070	0.000	0.000	0.000	0.000
48	A	75	VAL	0	-0.027	-0.021	17.484	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	76	LEU	0	-0.034	-0.009	12.554	0.046	0.046	0.000	0.000	0.000	0.000
50	A	77	GLU	-1	-0.909	-0.954	16.397	0.273	0.273	0.000	0.000	0.000	0.000
51	A	78	GLY	0	0.031	0.008	16.946	0.054	0.054	0.000	0.000	0.000	0.000
52	A	79	VAL	0	-0.068	-0.026	18.963	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	80	LYS	1	0.957	0.995	21.568	-0.227	-0.227	0.000	0.000	0.000	0.000
54	A	81	ALA	0	0.041	0.010	23.648	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	82	ASP	-1	-0.888	-0.889	25.072	0.111	0.111	0.000	0.000	0.000	0.000
56	A	83	LYS	1	0.922	0.944	26.547	-0.043	-0.043	0.000	0.000	0.000	0.000
57	A	84	SER	0	-0.047	-0.043	27.438	0.016	0.016	0.000	0.000	0.000	0.000
58	A	85	LYS	1	0.930	0.971	24.248	-0.131	-0.131	0.000	0.000	0.000	0.000
59	A	86	VAL	0	-0.004	0.000	20.676	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	LYS	1	0.960	0.989	20.881	-0.344	-0.344	0.000	0.000	0.000	0.000
61	A	88	LEU	0	0.000	0.007	16.494	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	89	THR	0	-0.028	-0.025	18.984	0.041	0.041	0.000	0.000	0.000	0.000
63	A	90	ILE	0	0.007	0.006	15.576	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	91	SER	0	0.008	0.005	19.559	0.013	0.013	0.000	0.000	0.000	0.000
65	A	92	ASP	-1	-0.879	-0.941	20.639	0.526	0.526	0.000	0.000	0.000	0.000
66	A	93	ASP	-1	-0.854	-0.946	20.645	0.541	0.541	0.000	0.000	0.000	0.000
67	A	94	LEU	0	-0.081	-0.044	16.486	0.022	0.022	0.000	0.000	0.000	0.000
68	A	95	GLY	0	-0.045	-0.006	20.504	0.002	0.002	0.000	0.000	0.000	0.000
69	A	96	GLN	0	-0.042	-0.037	23.004	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	97	THR	0	-0.021	0.000	19.778	0.024	0.024	0.000	0.000	0.000	0.000
71	A	98	THR	0	0.010	0.004	22.602	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	99	LEU	0	-0.014	-0.007	20.932	0.031	0.031	0.000	0.000	0.000	0.000
73	A	100	GLU	-1	-0.858	-0.944	23.706	0.264	0.264	0.000	0.000	0.000	0.000
74	A	101	VAL	0	-0.001	-0.003	24.578	0.017	0.017	0.000	0.000	0.000	0.000
75	A	102	PHE	0	0.009	0.006	25.561	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.983	0.985	28.716	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	104	GLU	-1	-0.893	-0.953	29.288	0.071	0.071	0.000	0.000	0.000	0.000
78	A	105	ASP	-1	-0.831	-0.893	29.575	0.127	0.127	0.000	0.000	0.000	0.000
79	A	106	GLY	0	-0.073	-0.057	27.934	0.002	0.002	0.000	0.000	0.000	0.000
80	A	107	LYS	1	0.889	0.949	28.666	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	108	THR	0	-0.016	-0.014	31.633	0.006	0.006	0.000	0.000	0.000	0.000
82	A	109	LEU	0	-0.024	-0.020	29.243	0.003	0.003	0.000	0.000	0.000	0.000
83	A	110	VAL	0	0.007	0.016	30.425	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	111	SER	0	-0.036	-0.032	28.885	0.001	0.001	0.000	0.000	0.000	0.000
85	A	112	LYS	1	0.971	0.987	28.235	-0.257	-0.257	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.943	0.983	25.144	-0.410	-0.410	0.000	0.000	0.000	0.000
87	A	114	VAL	0	0.011	0.011	26.121	0.032	0.032	0.000	0.000	0.000	0.000
88	A	115	THR	0	-0.074	-0.036	24.692	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	116	SER	0	0.057	0.029	25.439	0.037	0.037	0.000	0.000	0.000	0.000
90	A	117	LYS	1	1.003	0.994	22.222	-0.615	-0.615	0.000	0.000	0.000	0.000
91	A	118	ASP	-1	-0.888	-0.937	25.979	0.346	0.346	0.000	0.000	0.000	0.000
92	A	119	LYS	1	0.936	0.950	27.311	-0.389	-0.389	0.000	0.000	0.000	0.000
93	A	120	SER	0	-0.074	-0.010	28.869	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	121	SER	0	0.004	-0.026	29.487	0.020	0.020	0.000	0.000	0.000	0.000
95	A	122	THR	0	0.004	-0.007	30.287	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.968	-0.973	30.478	0.271	0.271	0.000	0.000	0.000	0.000
97	A	124	GLU	-1	-0.917	-0.961	31.876	0.208	0.208	0.000	0.000	0.000	0.000
98	A	125	LYS	1	0.877	0.931	32.684	-0.157	-0.157	0.000	0.000	0.000	0.000
99	A	126	PHE	0	0.014	-0.002	32.535	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	127	ASN	0	0.102	0.082	36.472	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	128	GLU	-1	-0.911	-0.970	37.731	0.107	0.107	0.000	0.000	0.000	0.000
102	A	129	LYS	1	0.835	0.915	38.835	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	130	GLY	0	0.000	-0.005	36.275	0.001	0.001	0.000	0.000	0.000	0.000
104	A	131	GLU	-1	-0.959	-0.974	37.045	0.119	0.119	0.000	0.000	0.000	0.000
105	A	132	LEU	0	-0.012	-0.018	36.749	0.004	0.004	0.000	0.000	0.000	0.000
106	A	133	SER	0	-0.005	0.006	38.474	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	134	GLU	-1	-0.808	-0.918	37.684	0.143	0.143	0.000	0.000	0.000	0.000
108	A	135	LYS	1	0.963	0.997	35.854	-0.190	-0.190	0.000	0.000	0.000	0.000
109	A	136	LYS	1	0.940	0.987	35.195	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	137	ILE	0	-0.015	-0.008	35.053	0.014	0.014	0.000	0.000	0.000	0.000
111	A	138	THR	0	-0.044	-0.030	33.161	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	139	ARG	1	0.934	0.968	34.020	-0.178	-0.178	0.000	0.000	0.000	0.000
113	A	140	ALA	0	0.067	0.027	33.322	0.004	0.004	0.000	0.000	0.000	0.000
114	A	141	ASP	-1	-0.882	-0.914	34.323	0.217	0.217	0.000	0.000	0.000	0.000
115	A	142	LYS	1	0.900	0.932	32.286	-0.285	-0.285	0.000	0.000	0.000	0.000
116	A	143	SER	0	-0.065	-0.019	36.378	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	144	SER	0	-0.008	-0.026	37.628	0.009	0.009	0.000	0.000	0.000	0.000
118	A	145	THR	0	-0.030	-0.002	39.413	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	146	GLU	-1	-0.931	-0.974	39.616	0.169	0.169	0.000	0.000	0.000	0.000
120	A	147	GLU	-1	-0.911	-0.953	40.730	0.135	0.135	0.000	0.000	0.000	0.000
121	A	148	LYS	1	0.877	0.959	41.304	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	149	PHE	0	0.010	0.002	41.639	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	150	ASN	0	0.037	0.027	44.303	0.002	0.002	0.000	0.000	0.000	0.000
124	A	151	GLU	-1	-0.879	-0.958	44.255	0.099	0.099	0.000	0.000	0.000	0.000
125	A	152	LYS	1	0.860	0.914	46.333	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	153	GLY	0	0.074	0.054	45.445	0.000	0.000	0.000	0.000	0.000	0.000
127	A	154	GLU	-1	-0.957	-0.971	46.446	0.096	0.096	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.021	-0.020	45.760	0.003	0.003	0.000	0.000	0.000	0.000
129	A	156	SER	0	0.009	0.015	46.879	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	157	GLU	-1	-0.936	-0.976	45.567	0.110	0.110	0.000	0.000	0.000	0.000
131	A	158	LYS	1	0.974	0.992	45.188	-0.126	-0.126	0.000	0.000	0.000	0.000
132	A	159	LYS	1	0.937	0.987	43.457	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	160	ILE	0	-0.040	-0.024	43.737	0.010	0.010	0.000	0.000	0.000	0.000
134	A	161	THR	0	-0.032	-0.016	41.687	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	162	ARG	1	0.927	0.957	42.755	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.070	0.027	42.301	0.001	0.001	0.000	0.000	0.000	0.000
137	A	164	ASP	-1	-0.877	-0.935	43.362	0.137	0.137	0.000	0.000	0.000	0.000
138	A	165	LYS	1	0.903	0.936	40.974	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	166	SER	0	-0.071	0.002	45.197	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	167	SER	0	-0.002	-0.030	46.273	0.007	0.007	0.000	0.000	0.000	0.000
141	A	168	THR	0	-0.020	-0.011	47.943	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	169	GLU	-1	-0.971	-0.986	47.896	0.116	0.116	0.000	0.000	0.000	0.000
143	A	170	GLU	-1	-0.902	-0.964	49.336	0.103	0.103	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.920	0.950	50.001	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	172	PHE	0	0.030	0.002	49.685	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	173	ASN	0	0.045	0.026	52.829	0.001	0.001	0.000	0.000	0.000	0.000
147	A	174	GLU	-1	-0.902	-0.971	52.581	0.079	0.079	0.000	0.000	0.000	0.000
148	A	175	LYS	1	0.797	0.914	53.655	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	176	GLY	0	0.092	0.063	52.663	0.001	0.001	0.000	0.000	0.000	0.000
150	A	177	GLU	-1	-0.990	-0.999	53.533	0.077	0.077	0.000	0.000	0.000	0.000
151	A	178	LEU	0	-0.040	-0.021	54.488	0.001	0.001	0.000	0.000	0.000	0.000
152	A	179	SER	0	-0.019	-0.001	55.601	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	180	GLU	-1	-0.874	-0.940	55.175	0.078	0.078	0.000	0.000	0.000	0.000
154	A	181	LYS	1	0.980	1.007	53.440	-0.093	-0.093	0.000	0.000	0.000	0.000
155	A	182	LYS	1	0.890	0.952	53.198	-0.090	-0.090	0.000	0.000	0.000	0.000
156	A	183	ILE	0	-0.050	-0.029	52.448	0.006	0.006	0.000	0.000	0.000	0.000
157	A	184	THR	0	0.013	0.000	50.811	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	185	ARG	1	0.938	0.969	51.113	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	186	ALA	0	0.020	0.006	49.921	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	187	ASP	-1	-0.845	-0.891	51.268	0.096	0.096	0.000	0.000	0.000	0.000
161	A	188	LYS	1	0.889	0.933	50.227	-0.109	-0.109	0.000	0.000	0.000	0.000
162	A	189	SER	0	-0.034	-0.022	55.056	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	190	SER	0	-0.028	-0.032	55.749	0.004	0.004	0.000	0.000	0.000	0.000
164	A	191	THR	0	-0.037	-0.026	56.833	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	192	GLU	-1	-0.868	-0.917	57.422	0.082	0.082	0.000	0.000	0.000	0.000
166	A	193	GLU	-1	-0.891	-0.955	58.257	0.080	0.080	0.000	0.000	0.000	0.000
167	A	194	LYS	1	0.991	0.999	58.862	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	195	PHE	0	0.010	-0.005	57.968	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	196	ASN	0	0.042	0.027	61.640	0.001	0.001	0.000	0.000	0.000	0.000
170	A	197	GLU	-1	-0.923	-0.984	61.867	0.063	0.063	0.000	0.000	0.000	0.000
171	A	198	LYS	1	0.846	0.913	62.624	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	199	GLY	0	0.063	0.066	60.456	0.001	0.001	0.000	0.000	0.000	0.000
173	A	200	GLU	-1	-0.937	-0.972	61.252	0.068	0.068	0.000	0.000	0.000	0.000
174	A	201	LEU	0	-0.047	-0.022	62.784	0.000	0.000	0.000	0.000	0.000	0.000
175	A	202	SER	0	-0.028	-0.004	64.271	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	203	GLU	-1	-0.948	-0.992	64.360	0.062	0.062	0.000	0.000	0.000	0.000
177	A	204	LYS	1	0.973	1.013	61.897	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	205	LYS	1	0.980	0.989	62.505	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	206	ILE	0	-0.045	-0.017	61.687	0.003	0.003	0.000	0.000	0.000	0.000
180	A	207	THR	0	-0.009	-0.018	59.983	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	208	ARG	1	0.891	0.925	60.578	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	209	ALA	0	0.052	0.022	59.100	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	210	ASP	-1	-0.858	-0.894	60.499	0.067	0.067	0.000	0.000	0.000	0.000
184	A	211	LYS	1	0.908	0.943	60.070	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	212	SER	0	-0.049	-0.009	63.952	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	213	SER	0	-0.021	-0.049	65.012	0.002	0.002	0.000	0.000	0.000	0.000
187	A	214	THR	0	-0.047	0.000	66.372	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.941	-0.972	66.259	0.062	0.062	0.000	0.000	0.000	0.000
189	A	216	GLU	-1	-0.909	-0.968	67.282	0.062	0.062	0.000	0.000	0.000	0.000
190	A	217	LYS	1	0.941	0.983	67.863	-0.053	-0.053	0.000	0.000	0.000	0.000
191	A	218	PHE	0	0.011	-0.004	66.889	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	219	ASN	0	-0.008	-0.006	70.694	0.001	0.001	0.000	0.000	0.000	0.000
193	A	220	GLU	-1	-0.896	-0.956	70.900	0.052	0.052	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.833	0.920	71.903	-0.049	-0.049	0.000	0.000	0.000	0.000
195	A	222	GLY	0	0.019	0.016	69.910	0.001	0.001	0.000	0.000	0.000	0.000
196	A	223	GLU	-1	-0.897	-0.936	70.941	0.051	0.051	0.000	0.000	0.000	0.000
197	A	224	LEU	0	-0.023	-0.016	71.463	0.000	0.000	0.000	0.000	0.000	0.000
198	A	225	SER	0	-0.011	-0.002	73.193	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	226	GLU	-1	-0.896	-0.967	73.231	0.049	0.049	0.000	0.000	0.000	0.000
200	A	227	LYS	1	0.923	0.997	71.440	-0.055	-0.055	0.000	0.000	0.000	0.000
201	A	228	LYS	1	0.979	0.988	70.505	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	229	ILE	0	-0.060	-0.022	70.737	0.002	0.002	0.000	0.000	0.000	0.000
203	A	230	THR	0	-0.018	-0.012	69.022	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	231	ARG	1	0.931	0.956	69.963	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	232	ALA	0	0.040	0.012	68.538	0.000	0.000	0.000	0.000	0.000	0.000
206	A	233	ASP	-1	-0.884	-0.934	69.531	0.051	0.051	0.000	0.000	0.000	0.000
207	A	234	LYS	1	0.903	0.936	67.245	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	235	SER	0	0.021	0.036	72.172	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	236	SER	0	-0.030	-0.029	73.324	0.002	0.002	0.000	0.000	0.000	0.000
210	A	237	THR	0	-0.059	-0.039	74.917	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.916	-0.941	75.311	0.048	0.048	0.000	0.000	0.000	0.000
212	A	239	GLU	-1	-0.851	-0.946	76.277	0.047	0.047	0.000	0.000	0.000	0.000
213	A	240	LYS	1	0.990	0.999	76.915	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	241	PHE	0	-0.008	-0.003	75.622	0.000	0.000	0.000	0.000	0.000	0.000
215	A	242	ASN	0	0.005	-0.003	79.523	0.000	0.000	0.000	0.000	0.000	0.000
216	A	243	GLU	-1	-0.874	-0.953	80.434	0.042	0.042	0.000	0.000	0.000	0.000
217	A	244	LYS	1	0.898	0.949	81.661	-0.038	-0.038	0.000	0.000	0.000	0.000
218	A	245	GLY	0	0.024	0.025	79.457	0.001	0.001	0.000	0.000	0.000	0.000
219	A	246	GLU	-1	-0.926	-0.918	80.185	0.041	0.041	0.000	0.000	0.000	0.000
220	A	247	VAL	0	-0.009	0.000	80.079	0.000	0.000	0.000	0.000	0.000	0.000
221	A	248	SER	0	0.014	0.009	82.334	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	249	GLU	-1	-0.973	-0.987	82.388	0.038	0.038	0.000	0.000	0.000	0.000
223	A	250	LYS	1	0.877	0.929	80.801	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	251	ILE	0	0.018	0.015	79.483	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	252	ILE	0	-0.053	-0.018	79.300	0.002	0.002	0.000	0.000	0.000	0.000
226	A	253	THR	0	0.018	0.009	77.069	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	254	ARG	1	0.854	0.890	78.177	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	255	ALA	0	0.055	0.019	76.409	0.000	0.000	0.000	0.000	0.000	0.000
229	A	256	ASP	-1	-0.810	-0.868	77.397	0.039	0.039	0.000	0.000	0.000	0.000
230	A	257	GLY	0	-0.041	-0.030	78.698	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	258	THR	0	-0.084	-0.042	79.626	0.000	0.000	0.000	0.000	0.000	0.000
232	A	259	ARG	1	0.924	0.955	80.847	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	260	LEU	0	-0.040	-0.011	83.132	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	261	GLU	-1	-0.878	-0.957	83.757	0.038	0.038	0.000	0.000	0.000	0.000
235	A	262	TYR	0	-0.047	-0.066	84.875	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	263	THR	0	0.028	0.000	85.479	0.001	0.001	0.000	0.000	0.000	0.000
237	A	264	GLY	0	-0.004	-0.004	87.469	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	265	ILE	0	-0.065	-0.029	85.049	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	266	LYS	1	0.927	0.966	88.291	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	267	SER	0	-0.008	-0.060	88.495	0.000	0.000	0.000	0.000	0.000	0.000
241	A	268	ASP	-1	-0.945	-0.948	90.233	0.035	0.035	0.000	0.000	0.000	0.000
242	A	269	GLY	0	-0.009	-0.007	89.465	0.000	0.000	0.000	0.000	0.000	0.000
243	A	270	SER	0	-0.062	-0.023	90.542	0.000	0.000	0.000	0.000	0.000	0.000
244	A	271	GLY	0	0.065	0.021	90.878	0.001	0.001	0.000	0.000	0.000	0.000
245	A	272	LYS	1	0.923	0.970	91.480	-0.031	-0.031	0.000	0.000	0.000	0.000
246	A	273	ALA	0	0.018	0.000	89.899	0.001	0.001	0.000	0.000	0.000	0.000
247	A	274	LYS	1	0.957	0.984	88.677	-0.033	-0.033	0.000	0.000	0.000	0.000
248	A	275	GLU	-1	-0.740	-0.838	87.674	0.035	0.035	0.000	0.000	0.000	0.000
249	A	276	VAL	0	-0.005	-0.003	85.184	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	277	LEU	0	-0.018	-0.014	85.780	0.001	0.001	0.000	0.000	0.000	0.000
251	A	278	LYS	1	0.956	0.960	82.146	-0.035	-0.035	0.000	0.000	0.000	0.000
252	A	279	GLY	0	0.017	0.025	87.267	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	280	TYR	0	-0.037	-0.021	89.987	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	281	VAL	0	0.013	0.001	89.438	0.001	0.001	0.000	0.000	0.000	0.000
255	A	282	LEU	0	-0.043	0.004	91.603	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	283	GLU	-1	-0.896	-0.962	92.395	0.029	0.029	0.000	0.000	0.000	0.000
257	A	284	GLY	0	0.004	-0.004	94.101	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	285	THR	0	-0.055	-0.007	94.506	0.000	0.000	0.000	0.000	0.000	0.000
259	A	286	LEU	0	-0.022	-0.008	88.860	0.000	0.000	0.000	0.000	0.000	0.000
260	A	287	THR	0	-0.009	-0.006	92.765	0.000	0.000	0.000	0.000	0.000	0.000
261	A	288	ALA	0	0.056	0.019	90.984	0.001	0.001	0.000	0.000	0.000	0.000
262	A	289	GLU	-1	-0.971	-0.974	90.520	0.034	0.034	0.000	0.000	0.000	0.000
263	A	290	LYS	1	0.931	0.969	91.265	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	291	THR	0	0.015	0.045	89.914	0.000	0.000	0.000	0.000	0.000	0.000
265	A	292	THR	0	-0.009	0.012	92.340	0.000	0.000	0.000	0.000	0.000	0.000
266	A	293	LEU	0	-0.048	-0.031	90.846	0.000	0.000	0.000	0.000	0.000	0.000
267	A	294	VAL	0	0.016	-0.001	95.462	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	295	VAL	0	-0.012	-0.005	98.122	0.000	0.000	0.000	0.000	0.000	0.000
269	A	296	LYS	1	0.937	0.962	100.549	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	297	GLU	-1	-0.881	-0.950	104.370	0.022	0.022	0.000	0.000	0.000	0.000
271	A	298	GLY	0	0.007	0.011	106.776	0.000	0.000	0.000	0.000	0.000	0.000
272	A	299	THR	0	-0.088	-0.078	109.884	0.000	0.000	0.000	0.000	0.000	0.000
273	A	300	VAL	0	0.013	0.032	105.923	0.000	0.000	0.000	0.000	0.000	0.000
274	A	301	THR	0	-0.086	-0.072	104.636	0.000	0.000	0.000	0.000	0.000	0.000
275	A	302	LEU	0	0.004	0.019	98.548	0.000	0.000	0.000	0.000	0.000	0.000
276	A	303	SER	0	0.017	0.000	99.185	0.000	0.000	0.000	0.000	0.000	0.000
277	A	304	LYS	1	0.885	0.950	89.719	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	305	ASN	0	-0.008	-0.004	94.861	0.000	0.000	0.000	0.000	0.000	0.000
279	A	306	ILE	0	0.015	-0.003	87.991	0.000	0.000	0.000	0.000	0.000	0.000
280	A	307	SER	0	0.053	0.017	89.221	0.000	0.000	0.000	0.000	0.000	0.000
281	A	308	LYS	1	1.035	1.009	85.171	-0.041	-0.041	0.000	0.000	0.000	0.000
282	A	309	SER	0	-0.093	-0.048	84.586	0.001	0.001	0.000	0.000	0.000	0.000
283	A	310	GLY	0	0.003	-0.003	84.627	0.001	0.001	0.000	0.000	0.000	0.000
284	A	311	GLU	-1	-0.975	-0.966	86.039	0.036	0.036	0.000	0.000	0.000	0.000
285	A	312	VAL	0	-0.002	0.000	88.773	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	313	SER	0	-0.005	-0.011	91.257	0.000	0.000	0.000	0.000	0.000	0.000
287	A	314	VAL	0	-0.020	-0.003	95.047	0.000	0.000	0.000	0.000	0.000	0.000
288	A	315	GLU	-1	-0.913	-0.944	97.840	0.028	0.028	0.000	0.000	0.000	0.000
289	A	316	LEU	0	-0.012	-0.012	101.573	0.000	0.000	0.000	0.000	0.000	0.000
290	A	317	ASN	0	0.006	0.002	104.460	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	ASP	-1	-0.728	-0.854	107.661	0.021	0.021	0.000	0.000	0.000	0.000
292	A	319	THR	0	-0.023	-0.020	110.780	0.000	0.000	0.000	0.000	0.000	0.000
293	A	320	ASP	-1	-0.823	-0.905	113.580	0.019	0.019	0.000	0.000	0.000	0.000
294	A	321	SER	0	0.015	-0.006	116.022	0.000	0.000	0.000	0.000	0.000	0.000
295	A	322	SER	0	-0.036	-0.010	118.860	0.000	0.000	0.000	0.000	0.000	0.000
296	A	323	ALA	0	0.032	0.019	118.660	0.000	0.000	0.000	0.000	0.000	0.000
297	A	324	ALA	0	-0.031	-0.004	118.361	0.000	0.000	0.000	0.000	0.000	0.000
298	A	325	THR	0	-0.063	-0.053	116.112	0.000	0.000	0.000	0.000	0.000	0.000
299	A	326	LYS	1	0.884	0.966	112.572	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	327	LYS	1	0.843	0.934	109.062	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	328	THR	0	-0.035	-0.013	109.596	0.000	0.000	0.000	0.000	0.000	0.000
302	A	329	ALA	0	0.017	-0.012	104.596	0.000	0.000	0.000	0.000	0.000	0.000
303	A	330	ALA	0	0.003	0.024	104.533	0.000	0.000	0.000	0.000	0.000	0.000
304	A	331	TRP	0	0.051	0.022	94.300	0.000	0.000	0.000	0.000	0.000	0.000
305	A	332	ASN	0	-0.008	0.004	97.305	0.000	0.000	0.000	0.000	0.000	0.000
306	A	333	SER	0	0.017	0.003	94.126	0.000	0.000	0.000	0.000	0.000	0.000
307	A	334	GLY	0	0.020	0.021	93.136	0.001	0.001	0.000	0.000	0.000	0.000
308	A	335	THR	0	-0.047	-0.053	92.418	0.000	0.000	0.000	0.000	0.000	0.000
309	A	336	SER	0	-0.012	0.002	90.853	0.000	0.000	0.000	0.000	0.000	0.000
310	A	337	THR	0	0.000	0.015	93.732	0.000	0.000	0.000	0.000	0.000	0.000
311	A	338	LEU	0	0.011	0.001	97.030	0.000	0.000	0.000	0.000	0.000	0.000
312	A	339	THR	0	0.009	0.029	100.320	0.000	0.000	0.000	0.000	0.000	0.000
313	A	340	ILE	0	-0.023	-0.016	103.511	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	THR	0	-0.008	-0.008	106.351	0.000	0.000	0.000	0.000	0.000	0.000
315	A	342	VAL	0	0.023	0.015	110.025	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ASN	0	0.057	0.029	113.212	0.000	0.000	0.000	0.000	0.000	0.000
317	A	344	SER	0	-0.046	-0.030	114.865	0.000	0.000	0.000	0.000	0.000	0.000
318	A	345	LYS	1	0.942	0.987	113.313	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	346	LYS	1	0.962	0.991	106.431	-0.023	-0.023	0.000	0.000	0.000	0.000
320	A	347	THR	0	0.001	-0.015	107.503	0.000	0.000	0.000	0.000	0.000	0.000
321	A	348	LYS	1	0.824	0.913	103.503	-0.022	-0.022	0.000	0.000	0.000	0.000
322	A	349	ASP	-1	-0.764	-0.883	99.734	0.025	0.025	0.000	0.000	0.000	0.000
323	A	350	LEU	0	-0.053	-0.040	98.504	0.000	0.000	0.000	0.000	0.000	0.000
324	A	351	VAL	0	0.014	0.016	93.070	0.000	0.000	0.000	0.000	0.000	0.000
325	A	352	PHE	0	-0.019	-0.026	92.314	0.000	0.000	0.000	0.000	0.000	0.000
326	A	353	THR	0	0.021	-0.010	88.491	0.001	0.001	0.000	0.000	0.000	0.000
327	A	354	LYS	1	0.995	0.982	84.450	-0.035	-0.035	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.953	-0.965	83.613	0.036	0.036	0.000	0.000	0.000	0.000
329	A	356	ASN	0	-0.099	-0.066	84.201	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	357	THR	0	0.012	0.039	86.913	0.000	0.000	0.000	0.000	0.000	0.000
331	A	358	ILE	0	0.019	0.005	89.640	0.000	0.000	0.000	0.000	0.000	0.000
332	A	359	THR	0	-0.020	0.001	92.828	0.000	0.000	0.000	0.000	0.000	0.000
333	A	360	VAL	0	0.028	0.005	95.495	0.000	0.000	0.000	0.000	0.000	0.000
334	A	361	GLN	0	0.015	0.018	99.145	0.000	0.000	0.000	0.000	0.000	0.000
335	A	362	GLN	0	0.018	0.013	101.242	0.000	0.000	0.000	0.000	0.000	0.000
336	A	363	TYR	0	0.007	-0.002	103.808	0.000	0.000	0.000	0.000	0.000	0.000
337	A	364	ASP	-1	-0.748	-0.871	107.300	0.020	0.020	0.000	0.000	0.000	0.000
338	A	365	SER	0	-0.014	-0.029	110.157	0.000	0.000	0.000	0.000	0.000	0.000
339	A	366	ASN	0	-0.076	-0.042	113.348	0.000	0.000	0.000	0.000	0.000	0.000
340	A	367	GLY	0	-0.011	0.018	110.990	0.000	0.000	0.000	0.000	0.000	0.000
341	A	368	THR	0	-0.135	-0.074	109.356	0.000	0.000	0.000	0.000	0.000	0.000
342	A	369	LYS	1	0.949	0.974	105.876	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	370	LEU	0	-0.015	0.004	100.599	0.000	0.000	0.000	0.000	0.000	0.000
344	A	371	GLU	-1	-0.905	-0.964	104.355	0.020	0.020	0.000	0.000	0.000	0.000
345	A	372	GLY	0	-0.035	-0.016	102.249	0.000	0.000	0.000	0.000	0.000	0.000
346	A	373	SER	0	-0.016	-0.025	96.554	0.000	0.000	0.000	0.000	0.000	0.000
347	A	374	ALA	0	-0.008	0.003	95.232	0.000	0.000	0.000	0.000	0.000	0.000
348	A	375	VAL	0	0.001	-0.004	95.915	0.000	0.000	0.000	0.000	0.000	0.000
349	A	376	GLU	-1	-0.941	-0.971	89.200	0.030	0.030	0.000	0.000	0.000	0.000
350	A	377	ILE	0	-0.022	-0.009	93.832	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	378	THR	0	-0.013	-0.005	91.579	0.001	0.001	0.000	0.000	0.000	0.000
352	A	379	LYS	1	0.983	0.988	93.001	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	380	LEU	0	0.060	0.016	95.666	0.000	0.000	0.000	0.000	0.000	0.000
354	A	381	ASP	-1	-0.915	-0.962	97.212	0.023	0.023	0.000	0.000	0.000	0.000
355	A	382	GLU	-1	-0.902	-0.958	97.232	0.024	0.024	0.000	0.000	0.000	0.000
356	A	383	ILE	0	0.025	0.025	95.242	0.000	0.000	0.000	0.000	0.000	0.000
357	A	384	LYS	1	0.962	0.985	99.674	-0.024	-0.024	0.000	0.000	0.000	0.000
358	A	385	ASN	0	-0.021	-0.040	102.765	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	386	ALA	0	-0.058	-0.010	102.128	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	387	LEU	0	-0.020	-0.016	102.132	0.000	0.000	0.000	0.000	0.000	0.000
361	A	388	LYS	1	0.899	0.973	105.602	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASN)