FMO DATABASE

FMODB ID: 89YRY

Calculation Name: 1IXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IXK

Chain ID: A

ChEMBL ID:

UniProt ID: O50082

Base Structure: X-ray

Registration Date: 2023-09-24

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4640338.8893
FMO2-HF: Nuclear repulsion	4519084.872037
FMO2-HF: Total energy	-121254.017262
FMO2-MP2: Total energy	-121607.611082

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-12.825	-4.703	20.37	-6.858	-21.635	-0.045

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.002

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	5	PRO	0	0.072	0.016	2.696	-2.315	-0.128	0.872	-1.303	-1.756	-0.004
4	A	6	SER	0	0.016	0.000	4.995	-0.118	0.009	-0.001	-0.006	-0.120	0.000
5	A	7	MET	0	-0.032	0.009	2.233	-0.806	-0.899	3.638	-0.813	-2.732	0.001
6	A	8	LEU	0	0.028	0.013	2.192	-1.597	-0.835	3.964	-1.011	-3.716	-0.001
7	A	9	ASP	-1	-0.813	-0.874	3.235	0.225	-0.331	0.162	0.750	-0.356	0.001
8	A	10	LYS	1	0.923	0.964	6.044	0.086	0.086	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.024	0.006	2.474	-0.749	-0.187	0.710	-0.208	-1.064	-0.001
10	A	12	LEU	0	-0.012	-0.014	5.642	0.036	0.036	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.772	0.854	8.363	0.280	0.280	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.030	0.004	9.093	0.038	0.038	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.001	0.004	10.829	0.026	0.026	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.031	-0.004	7.182	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	SER	0	0.053	0.017	8.367	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.941	0.960	4.000	1.653	1.869	-0.001	-0.018	-0.197	0.000
17	A	19	LEU	0	0.007	0.014	5.235	-0.261	-0.261	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.006	0.002	6.834	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.001	0.010	2.485	-0.445	-0.139	0.557	-0.173	-0.690	0.001
20	A	22	ASP	-1	-0.841	-0.944	2.225	-5.723	-3.654	2.304	-1.714	-2.660	-0.010
21	A	23	ARG	1	0.770	0.842	3.081	1.418	0.732	0.008	0.863	-0.186	0.000
22	A	24	TYR	0	-0.029	-0.044	5.397	0.153	0.153	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.012	-0.009	2.305	-4.972	-1.931	8.157	-3.168	-8.029	-0.032
24	A	26	GLN	0	-0.050	-0.032	4.289	0.530	0.717	0.000	-0.057	-0.129	0.000
25	A	27	LEU	0	-0.028	0.019	7.038	0.253	0.253	0.000	0.000	0.000	0.000
26	A	28	TRP	0	-0.020	-0.021	7.752	0.104	0.104	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.061	0.043	5.835	0.156	0.156	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.838	-0.927	5.357	0.339	0.339	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.703	0.798	6.630	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.011	0.009	4.853	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.004	-0.011	5.224	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.844	0.916	7.039	-0.211	-0.211	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.018	0.007	10.280	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.021	0.011	8.435	0.015	0.015	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.845	-0.952	9.822	-0.056	-0.056	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.088	-0.030	12.159	0.028	0.028	0.000	0.000	0.000	0.000
37	A	39	MET	0	-0.033	-0.001	12.185	0.020	0.020	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.850	-0.887	13.421	-0.216	-0.216	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.842	0.927	15.407	0.090	0.090	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.013	-0.012	19.255	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.026	0.028	20.680	0.009	0.009	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.010	-0.006	24.022	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.892	0.934	27.534	0.039	0.039	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.045	-0.010	29.200	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.001	-0.007	31.656	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.851	0.905	34.920	0.041	0.041	0.000	0.000	0.000	0.000
47	A	49	VAL	0	-0.020	-0.014	36.988	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.031	0.009	40.738	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.012	-0.026	42.937	0.001	0.001	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.004	0.017	45.099	0.001	0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.793	0.900	47.013	0.027	0.027	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.049	-0.018	45.672	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.008	-0.025	46.357	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.062	0.010	41.019	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	GLN	0	0.050	0.030	43.801	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.783	-0.857	46.028	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.005	0.015	41.429	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	VAL	0	0.015	0.008	41.130	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.831	0.905	43.717	0.009	0.009	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.850	0.909	46.781	0.017	0.017	0.000	0.000	0.000	0.000
61	A	63	LEU	0	0.018	0.012	40.466	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	ASN	0	0.061	0.027	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.919	0.972	44.258	0.011	0.011	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.761	0.865	45.138	0.017	0.017	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.026	0.022	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.016	-0.005	38.882	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.007	-0.010	37.351	0.002	0.002	0.000	0.000	0.000	0.000
68	A	70	PHE	0	0.043	0.015	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.835	0.916	27.498	0.020	0.020	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.873	0.937	33.598	0.013	0.013	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.025	0.013	29.810	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	PRO	0	-0.004	-0.001	28.144	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	TRP	0	-0.011	-0.022	25.274	0.005	0.005	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.034	0.026	31.526	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.830	0.903	34.137	0.024	0.024	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.781	-0.855	37.599	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.030	0.017	34.212	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	PHE	0	-0.020	-0.022	33.981	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.024	-0.017	31.892	0.005	0.005	0.000	0.000	0.000	0.000
80	A	83	THR	0	-0.020	-0.020	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	84	ARG	1	0.906	0.953	33.140	0.011	0.011	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.744	-0.856	34.673	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	86	PRO	0	-0.066	-0.015	37.345	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	PHE	0	0.033	0.003	40.359	0.000	0.000	0.000	0.000	0.000	0.000
85	A	88	SER	0	0.022	0.019	38.156	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.069	0.016	35.980	0.001	0.001	0.000	0.000	0.000	0.000
87	A	90	THR	0	-0.039	-0.008	37.124	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	SER	0	0.004	0.000	39.909	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.038	-0.017	42.064	0.002	0.002	0.000	0.000	0.000	0.000
90	A	93	PRO	0	0.034	0.000	44.403	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.722	-0.816	44.004	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.036	0.021	38.693	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.016	-0.006	42.917	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.039	-0.039	45.776	0.000	0.000	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.012	0.019	44.049	0.000	0.000	0.000	0.000	0.000	0.000
96	A	99	LEU	0	-0.005	-0.010	44.810	0.000	0.000	0.000	0.000	0.000	0.000
97	A	100	ILE	0	-0.048	-0.022	39.457	0.001	0.001	0.000	0.000	0.000	0.000
98	A	101	TYR	0	0.035	0.031	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.012	-0.015	33.020	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	GLN	0	-0.001	-0.006	31.198	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.741	-0.855	24.001	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.056	0.014	26.804	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.037	0.034	23.850	0.007	0.007	0.000	0.000	0.000	0.000
104	A	107	SER	0	-0.011	-0.023	25.918	0.003	0.003	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.042	-0.005	28.595	0.005	0.005	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.010	-0.015	26.010	0.007	0.007	0.000	0.000	0.000	0.000
107	A	110	PRO	0	0.049	0.020	28.035	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.016	0.003	30.692	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	VAL	0	-0.021	-0.009	33.575	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	ALA	0	-0.007	0.004	31.088	0.003	0.003	0.000	0.000	0.000	0.000
111	A	114	LEU	0	0.003	0.001	33.191	0.002	0.002	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.876	-0.915	35.542	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.007	-0.002	37.918	0.002	0.002	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.784	0.877	41.113	0.025	0.025	0.000	0.000	0.000	0.000
115	A	118	PRO	0	-0.042	-0.025	44.843	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	119	GLY	0	0.040	0.031	48.077	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	GLU	-1	-0.793	-0.876	43.360	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.021	0.014	45.476	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.008	-0.020	39.967	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	ALA	0	0.022	0.015	39.180	0.000	0.000	0.000	0.000	0.000	0.000
121	A	124	ASP	-1	-0.856	-0.911	34.929	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	125	MET	0	-0.013	-0.020	33.654	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.024	0.045	31.511	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	ALA	0	-0.014	-0.018	30.369	0.003	0.003	0.000	0.000	0.000	0.000
125	A	128	ALA	0	-0.049	-0.036	31.457	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	PRO	0	-0.002	0.024	33.273	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLY	0	0.056	0.019	35.745	0.000	0.000	0.000	0.000	0.000	0.000
128	A	131	GLY	0	-0.023	-0.011	34.305	0.003	0.003	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.824	0.898	28.270	0.083	0.083	0.000	0.000	0.000	0.000
130	A	133	THR	0	0.062	0.001	34.466	0.003	0.003	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.029	-0.009	37.756	0.004	0.004	0.000	0.000	0.000	0.000
132	A	135	TYR	0	-0.080	-0.070	34.456	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.050	0.016	36.227	0.003	0.003	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.061	0.034	39.615	0.002	0.002	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.002	-0.004	40.720	0.000	0.000	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.100	-0.042	37.825	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	MET	0	-0.022	0.007	42.467	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	ARG	1	0.903	0.947	45.044	0.020	0.020	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.011	-0.012	46.720	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.837	-0.899	48.416	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	144	GLY	0	0.008	0.007	47.700	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	VAL	0	-0.054	-0.026	46.736	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.001	0.009	40.811	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.017	0.009	42.502	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.006	0.000	38.641	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.011	0.006	37.727	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	ASP	-1	-0.742	-0.840	36.905	-0.071	-0.071	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.022	0.009	35.873	0.003	0.003	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.792	-0.884	37.343	-0.060	-0.060	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.795	-0.904	39.133	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.120	-0.067	40.220	0.005	0.005	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.953	0.936	32.711	0.077	0.077	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.020	0.025	38.947	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.908	0.946	41.263	0.048	0.048	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.893	-0.944	37.991	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.010	-0.014	38.912	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.908	0.950	40.843	0.044	0.044	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.014	-0.004	44.241	0.002	0.002	0.000	0.000	0.000	0.000
159	A	162	ASN	0	-0.033	-0.020	39.477	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.022	0.006	40.990	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	SER	0	0.015	0.021	43.900	0.002	0.002	0.000	0.000	0.000	0.000
162	A	165	ARG	1	0.869	0.943	40.992	0.039	0.039	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.025	-0.017	40.422	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.029	0.000	45.146	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	VAL	0	-0.029	-0.015	43.311	0.001	0.001	0.000	0.000	0.000	0.000
166	A	169	LEU	0	-0.047	-0.031	46.776	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.002	0.003	45.362	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.018	-0.009	42.068	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ILE	0	-0.013	0.009	44.967	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.044	-0.021	41.156	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	174	PHE	0	0.027	0.004	42.779	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	HIS	1	0.837	0.899	41.978	0.052	0.052	0.000	0.000	0.000	0.000
173	A	176	SER	0	0.035	0.013	41.034	0.000	0.000	0.000	0.000	0.000	0.000
174	A	177	SER	0	0.009	0.007	35.244	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.021	-0.004	34.053	0.002	0.002	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.005	-0.006	32.911	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	HIS	0	0.004	-0.008	36.761	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.018	0.004	38.396	0.003	0.003	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.035	0.016	41.151	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.930	-0.972	42.976	-0.048	-0.048	0.000	0.000	0.000	0.000
181	A	184	LEU	0	-0.067	-0.034	43.899	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.105	-0.051	46.726	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	VAL	0	-0.004	0.013	46.111	0.002	0.002	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.913	-0.943	44.954	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	188	PHE	0	-0.019	-0.023	41.655	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.803	-0.888	42.745	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.712	0.836	39.028	0.031	0.031	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.036	0.022	35.177	0.000	0.000	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.031	-0.017	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.039	0.018	29.433	0.000	0.000	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.836	-0.900	27.945	-0.082	-0.082	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.049	0.026	24.431	0.001	0.001	0.000	0.000	0.000	0.000
193	A	196	PRO	0	-0.021	-0.021	25.584	0.003	0.003	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.080	-0.014	20.614	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.023	-0.007	21.735	0.007	0.007	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.024	0.033	19.165	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	200	SER	0	0.004	-0.034	13.338	0.019	0.019	0.000	0.000	0.000	0.000
198	A	201	GLY	0	-0.024	-0.006	14.236	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.026	-0.038	16.132	0.022	0.022	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.054	-0.006	12.289	0.011	0.011	0.000	0.000	0.000	0.000
201	A	204	HIS	1	0.846	0.915	14.273	0.246	0.246	0.000	0.000	0.000	0.000
202	A	213	ARG	1	0.790	0.860	14.183	0.261	0.261	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.039	-0.054	14.134	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	215	MET	0	-0.009	-0.019	13.366	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	216	ASP	-1	-0.827	-0.923	15.415	-0.239	-0.239	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.809	-0.874	18.160	-0.214	-0.214	0.000	0.000	0.000	0.000
207	A	218	ILE	0	-0.016	-0.001	13.895	0.019	0.019	0.000	0.000	0.000	0.000
208	A	219	LYS	1	0.900	0.955	17.893	0.275	0.275	0.000	0.000	0.000	0.000
209	A	220	PHE	0	-0.009	0.002	21.029	0.018	0.018	0.000	0.000	0.000	0.000
210	A	221	CYS	0	-0.028	-0.011	21.224	0.015	0.015	0.000	0.000	0.000	0.000
211	A	222	GLN	0	-0.007	-0.004	20.111	0.009	0.009	0.000	0.000	0.000	0.000
212	A	223	GLY	0	0.038	0.016	22.840	0.012	0.012	0.000	0.000	0.000	0.000
213	A	224	LEU	0	-0.042	-0.019	26.089	0.012	0.012	0.000	0.000	0.000	0.000
214	A	225	GLN	0	0.010	-0.009	24.121	0.013	0.013	0.000	0.000	0.000	0.000
215	A	226	MET	0	-0.027	-0.002	25.558	0.004	0.004	0.000	0.000	0.000	0.000
216	A	227	ARG	1	0.995	0.998	28.098	0.105	0.105	0.000	0.000	0.000	0.000
217	A	228	LEU	0	-0.011	-0.010	29.242	0.007	0.007	0.000	0.000	0.000	0.000
218	A	229	LEU	0	0.003	-0.005	28.304	0.006	0.006	0.000	0.000	0.000	0.000
219	A	230	GLU	-1	-0.933	-0.955	31.463	-0.071	-0.071	0.000	0.000	0.000	0.000
220	A	231	LYS	1	0.771	0.856	33.856	0.064	0.064	0.000	0.000	0.000	0.000
221	A	232	GLY	0	0.036	0.011	34.917	0.004	0.004	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.006	-0.012	32.594	0.005	0.005	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.829	-0.876	36.627	-0.050	-0.050	0.000	0.000	0.000	0.000
224	A	235	VAL	0	0.010	0.003	39.528	0.003	0.003	0.000	0.000	0.000	0.000
225	A	236	LEU	0	-0.051	-0.006	37.108	0.003	0.003	0.000	0.000	0.000	0.000
226	A	237	LYS	1	0.877	0.942	40.768	0.029	0.029	0.000	0.000	0.000	0.000
227	A	238	PRO	0	0.053	0.010	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	239	GLY	0	-0.027	-0.007	42.121	0.002	0.002	0.000	0.000	0.000	0.000
229	A	240	GLY	0	-0.003	-0.005	41.167	0.001	0.001	0.000	0.000	0.000	0.000
230	A	241	ILE	0	-0.054	-0.031	35.991	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	242	LEU	0	0.051	0.021	31.817	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	243	VAL	0	-0.053	-0.026	30.024	0.001	0.001	0.000	0.000	0.000	0.000
233	A	244	TYR	0	0.037	0.017	23.289	0.001	0.001	0.000	0.000	0.000	0.000
234	A	245	SER	0	-0.032	-0.036	25.194	0.003	0.003	0.000	0.000	0.000	0.000
235	A	246	THR	0	0.005	-0.008	20.800	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	248	SER	0	0.021	-0.026	16.982	-0.023	-0.023	0.000	0.000	0.000	0.000
237	A	249	LEU	0	0.018	0.020	12.268	0.019	0.019	0.000	0.000	0.000	0.000
238	A	250	GLU	-1	-0.693	-0.804	12.265	-0.475	-0.475	0.000	0.000	0.000	0.000
239	A	251	PRO	0	0.035	0.024	13.300	0.038	0.038	0.000	0.000	0.000	0.000
240	A	252	GLU	-1	-0.776	-0.857	14.463	-0.348	-0.348	0.000	0.000	0.000	0.000
241	A	253	GLU	-1	-0.732	-0.814	17.781	-0.214	-0.214	0.000	0.000	0.000	0.000
242	A	254	ASN	0	-0.036	-0.001	17.440	0.038	0.038	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.669	-0.808	18.037	-0.161	-0.161	0.000	0.000	0.000	0.000
244	A	256	PHE	0	0.000	-0.003	16.324	0.009	0.009	0.000	0.000	0.000	0.000
245	A	257	VAL	0	-0.002	0.011	21.313	0.011	0.011	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.032	-0.024	23.844	0.011	0.011	0.000	0.000	0.000	0.000
247	A	259	GLN	0	0.027	0.028	23.651	0.011	0.011	0.000	0.000	0.000	0.000
248	A	260	TRP	0	0.033	0.015	25.249	0.004	0.004	0.000	0.000	0.000	0.000
249	A	261	ALA	0	-0.025	-0.029	27.174	0.007	0.007	0.000	0.000	0.000	0.000
250	A	262	LEU	0	-0.038	-0.024	27.728	0.005	0.005	0.000	0.000	0.000	0.000
251	A	263	ASP	-1	-0.880	-0.920	27.535	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.061	-0.022	30.907	0.001	0.001	0.000	0.000	0.000	0.000
253	A	265	PHE	0	-0.036	-0.017	31.511	0.002	0.002	0.000	0.000	0.000	0.000
254	A	266	ASP	-1	-0.874	-0.922	35.048	-0.039	-0.039	0.000	0.000	0.000	0.000
255	A	267	VAL	0	-0.084	-0.048	32.517	0.002	0.002	0.000	0.000	0.000	0.000
256	A	268	GLU	-1	-0.793	-0.865	33.522	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	269	LEU	0	-0.045	-0.027	27.583	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	270	LEU	0	-0.036	-0.022	31.786	0.006	0.006	0.000	0.000	0.000	0.000
259	A	271	PRO	0	0.015	0.001	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	272	LEU	0	-0.025	-0.004	28.180	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	273	LYS	1	0.891	0.947	28.626	0.006	0.006	0.000	0.000	0.000	0.000
262	A	274	TYR	0	-0.013	-0.010	27.235	0.008	0.008	0.000	0.000	0.000	0.000
263	A	275	GLY	0	0.103	0.053	23.041	-0.007	-0.007	0.000	0.000	0.000	0.000
264	A	276	GLU	-1	-0.837	-0.880	17.057	-0.022	-0.022	0.000	0.000	0.000	0.000
265	A	277	PRO	0	0.000	-0.013	20.612	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	278	ALA	0	-0.023	0.006	19.603	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	279	LEU	0	-0.028	-0.022	14.004	0.016	0.016	0.000	0.000	0.000	0.000
268	A	280	THR	0	0.005	-0.011	18.017	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	281	ASN	0	-0.028	-0.020	16.032	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	282	PRO	0	-0.013	0.005	13.853	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	283	PHE	0	-0.027	-0.046	9.157	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	284	GLY	0	0.000	0.021	12.388	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	285	ILE	0	-0.028	-0.002	14.188	0.018	0.018	0.000	0.000	0.000	0.000
274	A	286	GLU	-1	-0.872	-0.933	17.666	-0.042	-0.042	0.000	0.000	0.000	0.000
275	A	287	LEU	0	-0.071	-0.027	19.335	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	288	SER	0	0.011	-0.024	22.670	0.017	0.017	0.000	0.000	0.000	0.000
277	A	289	GLU	-1	-0.771	-0.880	23.657	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	290	GLU	-1	-0.852	-0.931	25.702	-0.037	-0.037	0.000	0.000	0.000	0.000
279	A	291	ILE	0	0.048	0.015	22.026	0.000	0.000	0.000	0.000	0.000	0.000
280	A	292	LYS	1	0.799	0.885	21.523	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.055	-0.028	24.657	0.009	0.009	0.000	0.000	0.000	0.000
282	A	294	ALA	0	0.004	0.013	24.216	0.001	0.001	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.787	0.893	22.862	0.032	0.032	0.000	0.000	0.000	0.000
284	A	296	ARG	1	0.774	0.850	14.806	0.190	0.190	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.075	-0.027	20.234	0.020	0.020	0.000	0.000	0.000	0.000
286	A	298	TYR	0	0.074	0.023	13.797	-0.034	-0.034	0.000	0.000	0.000	0.000
287	A	299	PRO	0	0.032	0.017	14.920	0.022	0.022	0.000	0.000	0.000	0.000
288	A	300	ASP	-1	-0.819	-0.908	13.798	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	301	VAL	0	-0.049	-0.019	16.500	0.025	0.025	0.000	0.000	0.000	0.000
290	A	302	HIS	0	-0.036	-0.006	19.627	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.806	-0.886	21.273	-0.022	-0.022	0.000	0.000	0.000	0.000
292	A	304	THR	0	-0.061	-0.037	20.990	0.004	0.004	0.000	0.000	0.000	0.000
293	A	305	SER	0	0.029	-0.011	19.129	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	306	GLY	0	-0.020	-0.005	16.352	0.011	0.011	0.000	0.000	0.000	0.000
295	A	307	PHE	0	-0.033	-0.035	17.367	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	308	PHE	0	0.034	0.023	19.782	0.002	0.002	0.000	0.000	0.000	0.000
297	A	309	ILE	0	-0.029	-0.016	21.570	0.003	0.003	0.000	0.000	0.000	0.000
298	A	310	ALA	0	0.060	0.024	25.250	0.003	0.003	0.000	0.000	0.000	0.000
299	A	311	LYS	1	0.860	0.947	27.481	0.033	0.033	0.000	0.000	0.000	0.000
300	A	312	ILE	0	0.029	0.019	29.289	0.001	0.001	0.000	0.000	0.000	0.000
301	A	313	ARG	1	0.811	0.893	32.891	0.028	0.028	0.000	0.000	0.000	0.000
302	A	314	LYS	1	0.864	0.939	36.282	0.042	0.042	0.000	0.000	0.000	0.000
303	A	315	LEU	0	-0.048	-0.022	37.655	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)