FMO DATABASE

FMODB ID: R9168

Calculation Name: 1JKM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JKM

Chain ID: A

ChEMBL ID:

UniProt ID: O68884

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	358
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5591492.069319
FMO2-HF: Nuclear repulsion	5458665.379988
FMO2-HF: Total energy	-132826.689331
FMO2-MP2: Total energy	-133219.822406

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:13:PRO)

Summations of interaction energy for fragment #1(A:13:PRO)

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.
-9.161	-1.808	1.998	-3.099	-6.255	-0.011

Interaction energy analysis for fragmet #1(A:13:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.004

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	15	ARG	1	0.820	0.907	3.795	0.292	1.753	-0.012	-0.652	-0.798	0.003
4	A	16	LEU	0	-0.070	-0.025	2.318	-1.217	0.060	0.703	-0.559	-1.422	-0.002
5	A	17	GLY	0	-0.072	-0.012	4.145	0.331	0.729	0.000	-0.066	-0.332	0.000
6	A	18	ASP	-1	-0.866	-0.916	5.139	-0.585	-0.422	-0.001	-0.010	-0.152	0.000
7	A	19	GLU	-1	-0.914	-0.956	7.704	-0.165	-0.165	0.000	0.000	0.000	0.000
8	A	20	SER	0	-0.064	-0.067	10.202	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	21	SER	0	-0.030	-0.013	7.068	-0.086	-0.086	0.000	0.000	0.000	0.000
10	A	22	GLY	0	0.079	0.016	9.018	-0.043	-0.043	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.041	-0.011	10.309	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.835	0.899	11.781	0.116	0.116	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.027	-0.020	10.658	0.009	0.009	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.750	-0.838	5.536	-1.031	-1.031	0.000	0.000	0.000	0.000
15	A	27	PRO	0	-0.004	-0.020	5.822	0.016	0.016	0.000	0.000	0.000	0.000
16	A	28	ARG	1	0.728	0.854	2.540	0.517	1.887	1.065	-0.643	-1.792	-0.002
17	A	29	PHE	0	0.018	0.030	7.032	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.009	-0.008	10.273	0.053	0.053	0.000	0.000	0.000	0.000
19	A	31	PRO	0	0.029	-0.010	13.552	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	32	ALA	0	0.037	0.025	16.682	0.002	0.002	0.000	0.000	0.000	0.000
21	A	33	MET	0	0.007	0.029	12.747	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	34	VAL	0	0.017	0.001	13.896	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.962	-0.982	16.210	-0.079	-0.079	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.011	0.002	18.512	0.006	0.006	0.000	0.000	0.000	0.000
25	A	37	LEU	0	-0.025	-0.004	14.114	0.004	0.004	0.000	0.000	0.000	0.000
26	A	38	ALA	0	0.011	0.008	18.597	0.009	0.009	0.000	0.000	0.000	0.000
27	A	39	THR	0	-0.103	-0.042	20.808	0.013	0.013	0.000	0.000	0.000	0.000
28	A	40	PHE	0	0.019	-0.007	22.543	0.011	0.011	0.000	0.000	0.000	0.000
29	A	41	GLY	0	-0.012	0.000	21.761	0.000	0.000	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.043	-0.024	18.003	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.830	-0.897	15.925	-0.136	-0.136	0.000	0.000	0.000	0.000
32	A	44	ALA	0	-0.045	-0.029	15.641	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.010	0.001	12.319	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	46	ALA	0	-0.025	-0.010	14.864	0.032	0.032	0.000	0.000	0.000	0.000
35	A	47	ALA	0	-0.021	-0.023	16.786	0.001	0.001	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.015	0.019	19.424	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	49	PRO	0	-0.025	-0.004	20.693	0.010	0.010	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.032	-0.025	24.162	0.005	0.005	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.017	0.004	27.089	0.006	0.006	0.000	0.000	0.000	0.000
40	A	52	SER	0	0.013	0.019	25.907	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.061	0.013	25.243	0.001	0.001	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.079	-0.041	27.126	0.003	0.003	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.836	-0.900	29.627	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.849	-0.912	32.071	-0.030	-0.030	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.033	0.002	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	58	PRO	0	-0.011	-0.005	34.457	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	59	THR	0	-0.016	-0.035	32.437	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	60	VAL	0	0.007	0.005	29.204	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	61	LEU	0	-0.007	-0.017	30.709	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	62	ALA	0	-0.012	0.009	32.880	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	63	ALA	0	-0.005	-0.002	28.499	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.030	-0.010	27.665	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.039	0.006	29.242	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	66	ALA	0	-0.001	-0.005	29.521	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	67	SER	0	0.011	-0.003	25.411	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	68	HIS	0	0.004	0.014	26.928	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.891	-0.940	29.106	-0.060	-0.060	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.028	-0.013	26.966	0.000	0.000	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.017	-0.022	20.534	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.023	-0.009	25.817	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.035	0.029	29.013	0.002	0.002	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.006	0.001	23.282	0.002	0.002	0.000	0.000	0.000	0.000
63	A	75	TYR	0	-0.004	-0.012	23.621	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.900	-0.961	27.829	-0.067	-0.067	0.000	0.000	0.000	0.000
65	A	77	SER	0	-0.085	-0.044	29.336	0.007	0.007	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.056	0.008	23.699	0.004	0.004	0.000	0.000	0.000	0.000
67	A	79	ALA	0	-0.022	-0.011	27.369	0.004	0.004	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.018	-0.004	26.393	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.942	-0.947	28.380	-0.070	-0.070	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.037	0.015	25.852	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	PRO	0	-0.042	-0.026	29.681	0.003	0.003	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.031	-0.023	29.581	0.003	0.003	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.780	-0.860	30.579	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.955	0.981	31.996	0.070	0.070	0.000	0.000	0.000	0.000
75	A	87	ASP	-1	-0.809	-0.921	35.678	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.993	-0.972	38.270	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.037	-0.021	37.069	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.929	-0.960	40.540	-0.039	-0.039	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.017	-0.029	39.439	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	92	SER	0	-0.056	-0.026	42.107	0.003	0.003	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.016	-0.010	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.941	-0.951	43.170	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	95	THR	0	0.010	0.000	43.555	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.033	-0.009	41.058	0.002	0.002	0.000	0.000	0.000	0.000
85	A	97	LEU	0	-0.016	-0.003	44.706	0.000	0.000	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.017	0.006	42.439	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	99	VAL	0	-0.056	-0.031	40.935	0.002	0.002	0.000	0.000	0.000	0.000
88	A	100	ASP	-1	-0.843	-0.911	42.123	-0.039	-0.039	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.076	-0.036	45.116	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.031	-0.019	40.747	0.003	0.003	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.931	-0.970	44.474	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	104	ILE	0	-0.039	-0.011	38.908	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	105	THR	0	0.031	0.012	40.170	0.003	0.003	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.037	-0.018	38.575	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	107	HIS	0	0.040	0.015	37.046	0.002	0.002	0.000	0.000	0.000	0.000
96	A	108	VAL	0	0.001	-0.002	37.845	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	109	PHE	0	0.017	-0.002	35.952	0.001	0.001	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.931	0.956	38.607	0.043	0.043	0.000	0.000	0.000	0.000
99	A	111	PRO	0	0.008	0.021	38.943	0.001	0.001	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.018	-0.001	40.885	0.002	0.002	0.000	0.000	0.000	0.000
101	A	113	GLY	0	-0.024	-0.003	44.228	0.000	0.000	0.000	0.000	0.000	0.000
102	A	114	VAL	0	-0.065	-0.024	42.314	0.001	0.001	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.921	-0.956	45.530	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	116	GLY	0	-0.068	-0.039	46.501	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.049	-0.018	43.287	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.009	-0.001	39.292	0.000	0.000	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.001	0.014	35.493	0.001	0.001	0.000	0.000	0.000	0.000
108	A	120	GLY	0	0.028	0.024	36.578	0.000	0.000	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.023	-0.018	29.478	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.013	0.004	32.830	0.003	0.003	0.000	0.000	0.000	0.000
111	A	123	TYR	0	-0.070	-0.081	26.040	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	124	THR	0	0.006	-0.010	27.656	0.006	0.006	0.000	0.000	0.000	0.000
113	A	125	HIS	1	0.897	0.942	27.230	0.082	0.082	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.017	0.017	23.951	0.000	0.000	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.042	0.024	23.570	0.009	0.009	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.036	0.021	23.403	0.007	0.007	0.000	0.000	0.000	0.000
117	A	129	MET	0	-0.046	-0.005	24.186	0.002	0.002	0.000	0.000	0.000	0.000
118	A	130	THR	0	-0.050	-0.030	27.221	0.011	0.011	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.005	0.000	24.748	0.006	0.006	0.000	0.000	0.000	0.000
120	A	132	LEU	0	-0.003	-0.004	24.834	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.024	-0.001	29.378	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	THR	0	0.010	-0.036	31.320	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.838	-0.915	32.858	-0.062	-0.062	0.000	0.000	0.000	0.000
124	A	136	ASN	0	0.025	0.004	29.495	0.000	0.000	0.000	0.000	0.000	0.000
125	A	137	ARG	1	0.838	0.906	29.869	0.074	0.074	0.000	0.000	0.000	0.000
126	A	138	VAL	0	-0.002	0.007	25.610	0.000	0.000	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.017	0.011	27.380	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.903	0.945	29.902	0.062	0.062	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.768	0.919	29.266	0.076	0.076	0.000	0.000	0.000	0.000
130	A	142	TRP	0	0.036	0.025	25.175	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	143	CYS	0	-0.020	-0.014	29.041	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.025	-0.039	32.198	0.004	0.004	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.797	-0.883	28.712	-0.086	-0.086	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.012	-0.012	28.311	0.002	0.002	0.000	0.000	0.000	0.000
135	A	147	ALA	0	-0.012	0.001	31.793	0.003	0.003	0.000	0.000	0.000	0.000
136	A	148	ALA	0	0.038	0.017	34.541	0.003	0.003	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.137	-0.064	32.256	0.002	0.002	0.000	0.000	0.000	0.000
138	A	150	GLY	0	-0.028	-0.005	34.347	0.001	0.001	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.025	-0.007	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.007	-0.006	36.244	0.002	0.002	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.034	-0.020	32.844	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.011	0.003	35.465	0.003	0.003	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.042	-0.014	32.791	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.011	-0.010	33.796	0.004	0.004	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.897	-0.921	34.047	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	158	PHE	0	-0.056	-0.012	29.374	0.003	0.003	0.000	0.000	0.000	0.000
147	A	159	ARG	1	0.803	0.868	34.792	0.048	0.048	0.000	0.000	0.000	0.000
148	A	160	ASN	0	-0.055	-0.023	31.228	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.012	-0.005	30.807	0.004	0.004	0.000	0.000	0.000	0.000
150	A	162	TRP	0	-0.013	0.008	31.477	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	THR	0	0.000	0.008	33.269	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.006	-0.005	36.031	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.988	-0.993	38.117	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	166	GLY	0	-0.012	-0.007	39.227	0.002	0.002	0.000	0.000	0.000	0.000
155	A	167	HIS	0	-0.120	-0.065	33.391	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	HIS	0	0.000	-0.010	35.610	0.003	0.003	0.000	0.000	0.000	0.000
157	A	169	PRO	0	-0.008	0.008	33.380	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	PHE	0	-0.004	0.021	31.215	0.001	0.001	0.000	0.000	0.000	0.000
159	A	171	PRO	0	-0.018	-0.016	33.444	0.003	0.003	0.000	0.000	0.000	0.000
160	A	172	SER	0	0.030	-0.010	34.924	0.000	0.000	0.000	0.000	0.000	0.000
161	A	173	GLY	0	0.075	0.045	33.175	0.000	0.000	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.022	0.006	31.507	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.768	-0.854	33.287	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.757	-0.858	36.192	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.051	-0.020	32.563	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.011	-0.020	34.867	0.001	0.001	0.000	0.000	0.000	0.000
167	A	179	ALA	0	0.018	0.012	36.559	0.002	0.002	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.005	0.015	36.762	0.002	0.002	0.000	0.000	0.000	0.000
169	A	181	VAL	0	-0.015	-0.017	34.124	0.001	0.001	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.023	-0.012	37.435	0.002	0.002	0.000	0.000	0.000	0.000
171	A	183	TRP	0	0.100	0.049	40.638	0.002	0.002	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.010	0.010	38.308	0.002	0.002	0.000	0.000	0.000	0.000
173	A	185	ASP	-1	-0.861	-0.915	39.884	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.962	-0.984	41.516	-0.036	-0.036	0.000	0.000	0.000	0.000
175	A	187	HIS	1	0.805	0.889	44.070	0.042	0.042	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.835	0.913	38.344	0.050	0.050	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.973	-0.974	44.033	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	190	SER	0	0.004	-0.012	47.288	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.038	-0.012	41.483	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	GLY	0	0.028	0.025	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.011	-0.023	39.289	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.015	-0.019	39.864	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.002	-0.020	37.118	0.000	0.000	0.000	0.000	0.000	0.000
184	A	196	VAL	0	-0.011	0.007	35.176	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.026	0.005	29.397	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.026	0.017	29.306	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	GLN	0	0.021	0.003	23.890	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	GLY	0	0.074	0.037	25.182	0.008	0.008	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.829	-0.883	20.849	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.030	0.008	19.283	0.016	0.016	0.000	0.000	0.000	0.000
191	A	203	GLY	0	-0.011	-0.019	20.657	0.006	0.006	0.000	0.000	0.000	0.000
192	A	204	GLY	0	0.070	0.027	23.701	0.010	0.010	0.000	0.000	0.000	0.000
193	A	205	GLY	0	-0.003	0.006	22.327	0.007	0.007	0.000	0.000	0.000	0.000
194	A	206	ASN	0	-0.092	-0.046	23.041	0.012	0.012	0.000	0.000	0.000	0.000
195	A	207	LEU	0	0.094	0.025	24.181	0.008	0.008	0.000	0.000	0.000	0.000
196	A	208	ALA	0	0.012	0.037	26.006	0.009	0.009	0.000	0.000	0.000	0.000
197	A	209	ILE	0	-0.027	-0.014	22.023	0.007	0.007	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.039	0.020	26.606	0.007	0.007	0.000	0.000	0.000	0.000
199	A	211	THR	0	-0.003	-0.022	28.825	0.009	0.009	0.000	0.000	0.000	0.000
200	A	212	THR	0	-0.028	-0.022	29.411	0.007	0.007	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.031	-0.023	27.121	0.005	0.005	0.000	0.000	0.000	0.000
202	A	214	LEU	0	0.018	0.008	31.399	0.006	0.006	0.000	0.000	0.000	0.000
203	A	215	ALA	0	0.016	0.007	34.360	0.005	0.005	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.794	0.911	32.534	0.061	0.061	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.836	0.917	32.397	0.059	0.059	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.765	0.851	37.223	0.050	0.050	0.000	0.000	0.000	0.000
207	A	219	GLY	0	-0.032	-0.005	39.490	0.002	0.002	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.901	0.955	39.318	0.044	0.044	0.000	0.000	0.000	0.000
209	A	221	LEU	0	0.001	-0.003	33.051	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.928	-0.963	36.565	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	223	ALA	0	0.014	0.014	38.022	0.000	0.000	0.000	0.000	0.000	0.000
212	A	224	ILE	0	-0.073	-0.031	31.846	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	225	ASP	-1	-0.730	-0.863	34.456	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	226	GLY	0	-0.003	-0.011	30.359	0.000	0.000	0.000	0.000	0.000	0.000
215	A	227	VAL	0	-0.021	-0.002	25.520	0.001	0.001	0.000	0.000	0.000	0.000
216	A	228	TYR	0	-0.041	-0.047	21.291	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	229	ALA	0	0.015	-0.003	21.246	0.000	0.000	0.000	0.000	0.000	0.000
218	A	230	SER	0	0.033	0.010	19.557	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	231	ILE	0	-0.074	-0.052	15.201	0.008	0.008	0.000	0.000	0.000	0.000
220	A	232	PRO	0	-0.017	-0.002	16.780	0.005	0.005	0.000	0.000	0.000	0.000
221	A	233	TYR	0	0.024	0.013	17.411	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	234	ILE	0	-0.013	-0.019	18.376	0.023	0.023	0.000	0.000	0.000	0.000
223	A	235	SER	0	-0.044	-0.043	16.993	0.025	0.025	0.000	0.000	0.000	0.000
224	A	236	GLY	0	0.040	0.024	19.656	0.017	0.017	0.000	0.000	0.000	0.000
225	A	237	GLY	0	0.007	-0.002	18.605	0.015	0.015	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.062	-0.050	16.374	0.019	0.019	0.000	0.000	0.000	0.000
227	A	239	ALA	0	0.000	-0.004	18.445	0.005	0.005	0.000	0.000	0.000	0.000
228	A	240	TRP	0	-0.020	-0.003	16.449	0.016	0.016	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.852	-0.920	18.056	0.015	0.015	0.000	0.000	0.000	0.000
230	A	242	HIS	0	0.016	-0.007	11.582	-0.075	-0.075	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.890	-0.940	13.590	0.202	0.202	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.849	0.917	14.576	0.054	0.054	0.000	0.000	0.000	0.000
233	A	245	ARG	1	0.861	0.933	12.664	0.091	0.091	0.000	0.000	0.000	0.000
234	A	246	LEU	0	-0.002	-0.011	7.939	-0.035	-0.035	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.071	-0.034	9.785	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	248	GLU	-1	-0.831	-0.865	12.324	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.053	-0.028	11.429	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	250	PRO	0	0.052	0.033	6.341	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	251	SER	0	-0.015	-0.029	6.858	-0.020	-0.020	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.011	-0.002	7.822	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	253	VAL	0	-0.005	-0.009	8.262	0.106	0.106	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.814	-0.874	3.115	-6.607	-4.011	0.244	-1.166	-1.675	-0.010
243	A	255	ASN	0	0.015	0.001	5.407	-0.548	-0.548	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.824	-0.918	7.553	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.044	0.022	11.012	0.008	0.008	0.000	0.000	0.000	0.000
246	A	258	TYR	0	-0.066	-0.037	6.152	0.101	0.101	0.000	0.000	0.000	0.000
247	A	259	PHE	0	-0.027	0.002	11.806	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.009	-0.009	14.353	0.039	0.039	0.000	0.000	0.000	0.000
249	A	261	GLU	-1	-0.744	-0.889	14.209	-0.166	-0.166	0.000	0.000	0.000	0.000
250	A	262	ASN	0	-0.044	-0.024	13.435	0.007	0.007	0.000	0.000	0.000	0.000
251	A	263	GLY	0	-0.008	0.004	17.027	0.016	0.016	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.006	-0.022	19.943	0.012	0.012	0.000	0.000	0.000	0.000
253	A	265	MET	0	-0.043	-0.012	15.213	0.006	0.006	0.000	0.000	0.000	0.000
254	A	266	ALA	0	0.013	0.000	20.649	0.009	0.009	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.024	-0.015	22.480	0.010	0.010	0.000	0.000	0.000	0.000
256	A	268	LEU	0	-0.006	0.001	22.889	0.006	0.006	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.008	0.004	22.515	0.004	0.004	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.786	0.889	25.520	0.049	0.049	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.014	0.002	28.533	0.005	0.005	0.000	0.000	0.000	0.000
260	A	272	TYR	0	0.038	0.024	27.890	0.004	0.004	0.000	0.000	0.000	0.000
261	A	273	ASP	-1	-0.809	-0.918	29.075	-0.052	-0.052	0.000	0.000	0.000	0.000
262	A	274	PRO	0	-0.032	-0.002	30.648	0.002	0.002	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.005	-0.009	32.727	0.002	0.002	0.000	0.000	0.000	0.000
264	A	276	GLY	0	0.014	0.025	29.855	0.003	0.003	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.980	-0.993	30.323	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	278	HIS	1	0.786	0.874	30.582	0.052	0.052	0.000	0.000	0.000	0.000
267	A	279	ALA	0	0.036	0.015	26.082	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.952	-0.974	25.498	-0.053	-0.053	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.851	-0.919	27.326	-0.057	-0.057	0.000	0.000	0.000	0.000
270	A	282	PRO	0	-0.024	-0.003	26.681	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	283	ILE	0	-0.045	-0.039	27.418	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	284	ALA	0	0.019	0.029	28.360	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.039	0.013	22.617	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	286	PRO	0	0.010	0.003	23.161	0.000	0.000	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.095	-0.075	16.692	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	288	PHE	0	0.037	0.019	21.260	0.000	0.000	0.000	0.000	0.000	0.000
277	A	289	ALA	0	-0.027	0.004	24.044	0.010	0.010	0.000	0.000	0.000	0.000
278	A	290	SER	0	0.022	0.010	24.888	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	291	GLU	-1	-0.824	-0.951	24.447	-0.071	-0.071	0.000	0.000	0.000	0.000
280	A	292	ASP	-1	-0.967	-0.981	27.224	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	293	GLU	-1	-0.905	-0.938	29.325	-0.059	-0.059	0.000	0.000	0.000	0.000
282	A	294	LEU	0	0.019	0.015	24.257	0.000	0.000	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.964	0.982	28.536	0.054	0.054	0.000	0.000	0.000	0.000
284	A	296	GLY	0	-0.024	-0.021	31.038	0.002	0.002	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.036	-0.003	27.490	0.002	0.002	0.000	0.000	0.000	0.000
286	A	298	PRO	0	0.020	0.015	30.579	0.001	0.001	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.003	-0.003	28.328	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	300	PHE	0	0.043	0.006	23.326	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	301	VAL	0	-0.015	0.006	20.919	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	302	VAL	0	-0.031	-0.004	16.791	0.000	0.000	0.000	0.000	0.000	0.000
291	A	303	ALA	0	-0.007	0.005	16.681	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	304	VAL	0	-0.032	-0.011	11.451	0.002	0.002	0.000	0.000	0.000	0.000
293	A	305	ASN	0	0.056	0.023	12.151	0.025	0.025	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.854	-0.946	5.925	-0.634	-0.634	0.000	0.000	0.000	0.000
295	A	307	LEU	0	-0.021	-0.008	5.857	-0.291	-0.291	0.000	0.000	0.000	0.000
296	A	308	ASP	-1	-0.744	-0.860	7.928	-0.311	-0.311	0.000	0.000	0.000	0.000
297	A	309	PRO	0	0.054	0.034	9.399	-0.124	-0.124	0.000	0.000	0.000	0.000
298	A	310	LEU	0	0.016	0.018	10.593	0.007	0.007	0.000	0.000	0.000	0.000
299	A	311	ARG	1	0.698	0.841	4.418	1.784	1.872	-0.001	-0.003	-0.084	0.000
300	A	312	ASP	-1	-0.761	-0.907	8.098	-0.768	-0.768	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.711	-0.828	10.785	-0.164	-0.164	0.000	0.000	0.000	0.000
302	A	314	GLY	0	0.068	0.026	14.014	0.042	0.042	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.021	-0.009	9.821	0.037	0.037	0.000	0.000	0.000	0.000
304	A	316	ALA	0	-0.046	-0.018	13.903	0.042	0.042	0.000	0.000	0.000	0.000
305	A	317	PHE	0	0.020	0.000	15.616	0.030	0.030	0.000	0.000	0.000	0.000
306	A	318	ALA	0	0.051	0.028	16.766	0.018	0.018	0.000	0.000	0.000	0.000
307	A	319	ARG	1	0.895	0.930	11.579	0.271	0.271	0.000	0.000	0.000	0.000
308	A	320	ARG	1	0.841	0.948	18.523	0.129	0.129	0.000	0.000	0.000	0.000
309	A	321	LEU	0	0.038	0.014	21.404	0.013	0.013	0.000	0.000	0.000	0.000
310	A	322	ALA	0	0.017	0.024	21.379	0.009	0.009	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.826	0.913	18.871	0.106	0.106	0.000	0.000	0.000	0.000
312	A	324	ALA	0	-0.045	-0.028	24.427	0.009	0.009	0.000	0.000	0.000	0.000
313	A	325	GLY	0	-0.043	-0.028	26.730	0.005	0.005	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.051	-0.008	25.969	0.003	0.003	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.886	-0.934	26.001	-0.075	-0.075	0.000	0.000	0.000	0.000
316	A	328	VAL	0	-0.013	-0.001	20.729	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	329	ALA	0	-0.058	-0.025	21.106	0.002	0.002	0.000	0.000	0.000	0.000
318	A	330	ALA	0	0.009	-0.013	16.318	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.839	0.924	15.248	0.186	0.186	0.000	0.000	0.000	0.000
320	A	332	VAL	0	0.007	-0.011	8.792	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	333	ASN	0	-0.014	0.017	12.278	0.036	0.036	0.000	0.000	0.000	0.000
322	A	334	ILE	0	0.020	-0.011	8.970	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.022	0.018	9.444	0.052	0.052	0.000	0.000	0.000	0.000
324	A	336	LEU	0	-0.052	-0.027	10.658	0.029	0.029	0.000	0.000	0.000	0.000
325	A	337	VAL	0	0.061	0.016	11.062	-0.078	-0.078	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.023	-0.012	12.410	0.068	0.068	0.000	0.000	0.000	0.000
327	A	339	GLY	0	0.069	0.020	14.595	0.025	0.025	0.000	0.000	0.000	0.000
328	A	340	ALA	0	-0.050	-0.022	15.467	0.025	0.025	0.000	0.000	0.000	0.000
329	A	341	ASP	-1	-0.825	-0.903	17.420	-0.185	-0.185	0.000	0.000	0.000	0.000
330	A	342	VAL	0	0.008	-0.009	19.711	0.017	0.017	0.000	0.000	0.000	0.000
331	A	343	ILE	0	-0.022	0.000	20.120	0.015	0.015	0.000	0.000	0.000	0.000
332	A	344	PHE	0	-0.002	-0.001	18.183	0.011	0.011	0.000	0.000	0.000	0.000
333	A	345	ARG	1	0.803	0.867	21.401	0.097	0.097	0.000	0.000	0.000	0.000
334	A	346	HIS	1	0.855	0.932	23.200	0.087	0.087	0.000	0.000	0.000	0.000
335	A	347	TRP	0	0.019	-0.007	20.765	0.005	0.005	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.062	-0.020	17.176	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	349	PRO	0	0.059	0.025	20.801	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	350	ALA	0	-0.004	-0.009	20.508	0.001	0.001	0.000	0.000	0.000	0.000
339	A	351	ALA	0	-0.018	-0.002	18.026	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	352	LEU	0	0.042	0.025	19.786	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	353	GLU	-1	-0.888	-0.940	22.892	-0.084	-0.084	0.000	0.000	0.000	0.000
342	A	354	SER	0	-0.064	-0.042	20.475	0.006	0.006	0.000	0.000	0.000	0.000
343	A	355	THR	0	-0.043	-0.033	20.090	0.003	0.003	0.000	0.000	0.000	0.000
344	A	356	VAL	0	0.049	0.025	22.727	0.005	0.005	0.000	0.000	0.000	0.000
345	A	357	ARG	1	0.820	0.911	23.154	0.108	0.108	0.000	0.000	0.000	0.000
346	A	358	ASP	-1	-0.822	-0.892	22.169	-0.128	-0.128	0.000	0.000	0.000	0.000
347	A	359	VAL	0	0.008	0.007	24.176	0.005	0.005	0.000	0.000	0.000	0.000
348	A	360	ALA	0	0.030	0.015	26.583	0.006	0.006	0.000	0.000	0.000	0.000
349	A	361	GLY	0	-0.004	0.004	28.742	0.006	0.006	0.000	0.000	0.000	0.000
350	A	362	PHE	0	0.007	0.003	26.695	0.005	0.005	0.000	0.000	0.000	0.000
351	A	363	ALA	0	0.036	0.018	28.812	0.005	0.005	0.000	0.000	0.000	0.000
352	A	364	ALA	0	0.012	0.004	31.775	0.005	0.005	0.000	0.000	0.000	0.000
353	A	365	ASP	-1	-0.914	-0.937	30.246	-0.067	-0.067	0.000	0.000	0.000	0.000
354	A	366	ARG	1	0.854	0.926	29.493	0.079	0.079	0.000	0.000	0.000	0.000
355	A	367	ALA	0	0.018	0.015	33.642	0.003	0.003	0.000	0.000	0.000	0.000
356	A	368	ARG	1	0.789	0.880	33.573	0.061	0.061	0.000	0.000	0.000	0.000
357	A	369	LEU	0	-0.082	-0.051	33.633	0.003	0.003	0.000	0.000	0.000	0.000
358	A	370	ARG	1	0.849	0.950	37.410	0.051	0.051	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:13:PRO)