FMO DATABASE

FMODB ID: K9RJ3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5619222.634334
FMO2-HF: Nuclear repulsion	5486393.665387
FMO2-HF: Total energy	-132828.968947
FMO2-MP2: Total energy	-133221.999535

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.
-11.516	-3.11	4.047	-4.025	-8.425	-0.031

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 : -0.039 / q_NPA : -0.021

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	0.785	0.861	3.875	1.338	2.516	-0.009	-0.537	-0.632	0.001
4	A	16	LEU	0	-0.058	-0.018	2.420	-0.832	0.286	0.894	-0.504	-1.508	-0.002
5	A	17	GLY	0	-0.078	-0.026	4.390	1.293	1.700	0.001	-0.063	-0.344	0.000
6	A	18	ASP	-1	-0.879	-0.931	5.106	-0.598	-0.429	-0.001	-0.011	-0.156	0.000
7	A	19	GLU	-1	-0.884	-0.925	7.803	-0.405	-0.405	0.000	0.000	0.000	0.000
8	A	20	SER	0	-0.064	-0.047	10.211	-0.183	-0.183	0.000	0.000	0.000	0.000
9	A	21	SER	0	-0.017	-0.007	6.710	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	22	GLY	0	0.071	0.012	8.825	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.030	0.005	10.195	0.024	0.024	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.825	0.904	11.601	0.169	0.169	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.038	-0.026	10.394	0.021	0.021	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.702	-0.804	4.902	-1.589	-1.513	-0.001	-0.007	-0.068	0.000
15	A	27	PRO	0	-0.039	-0.030	5.496	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	28	ARG	1	0.724	0.829	2.785	1.105	2.534	1.487	-0.845	-2.072	-0.005
17	A	29	PHE	0	0.008	0.019	7.306	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	30	SER	0	0.026	0.015	10.427	0.085	0.085	0.000	0.000	0.000	0.000
19	A	31	PRO	0	0.013	-0.021	13.602	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	32	ALA	0	0.023	0.019	16.573	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	33	MET	0	0.024	0.037	12.537	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	34	VAL	0	0.003	-0.001	13.499	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.932	-0.959	15.930	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.018	0.005	18.418	0.006	0.006	0.000	0.000	0.000	0.000
25	A	37	LEU	0	-0.012	0.011	13.923	0.003	0.003	0.000	0.000	0.000	0.000
26	A	38	ALA	0	0.007	-0.002	18.352	0.012	0.012	0.000	0.000	0.000	0.000
27	A	39	THR	0	-0.108	-0.056	20.460	0.017	0.017	0.000	0.000	0.000	0.000
28	A	40	PHE	0	-0.005	-0.012	22.085	0.014	0.014	0.000	0.000	0.000	0.000
29	A	41	GLY	0	-0.016	0.003	21.142	0.000	0.000	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.037	-0.015	17.567	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.818	-0.912	15.295	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	44	ALA	0	-0.029	-0.018	15.017	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.018	-0.006	12.065	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	46	ALA	0	-0.020	-0.001	14.464	0.052	0.052	0.000	0.000	0.000	0.000
35	A	47	ALA	0	-0.015	-0.019	15.967	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.027	0.019	18.729	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	49	PRO	0	-0.010	0.010	20.381	0.020	0.020	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.058	-0.034	23.974	0.005	0.005	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.019	-0.011	26.257	0.011	0.011	0.000	0.000	0.000	0.000
40	A	52	SER	0	-0.026	-0.043	25.317	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.055	0.017	24.338	0.005	0.005	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.022	-0.017	26.255	0.002	0.002	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.833	-0.850	28.655	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.839	-0.893	31.297	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.052	0.012	32.685	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	58	PRO	0	-0.018	-0.012	34.060	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	59	THR	0	-0.010	-0.033	31.911	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	60	VAL	0	0.003	0.005	28.593	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	61	LEU	0	0.003	-0.006	30.116	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	62	ALA	0	-0.015	0.003	32.469	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	63	ALA	0	-0.005	0.000	27.899	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.001	0.004	26.916	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.042	0.014	28.625	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.009	-0.005	29.354	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	67	SER	0	-0.041	-0.030	24.859	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	68	HIS	0	-0.003	0.001	26.247	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.892	-0.952	28.544	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.023	-0.008	26.639	0.002	0.002	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.013	-0.016	20.048	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.014	-0.020	25.235	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.013	0.008	28.592	0.004	0.004	0.000	0.000	0.000	0.000
62	A	74	VAL	0	-0.008	0.014	22.814	0.005	0.005	0.000	0.000	0.000	0.000
63	A	75	TYR	0	0.017	-0.003	22.792	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.839	-0.928	27.089	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	77	SER	0	-0.074	-0.044	29.083	0.011	0.011	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.051	0.003	22.795	0.008	0.008	0.000	0.000	0.000	0.000
67	A	79	ALA	0	-0.020	-0.001	26.909	0.006	0.006	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.005	-0.006	25.990	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.844	-0.920	27.708	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.006	0.008	25.392	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	83	PRO	0	-0.043	-0.021	29.350	0.004	0.004	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.022	-0.018	29.610	0.005	0.005	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.792	-0.860	30.223	-0.113	-0.113	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.829	0.899	32.633	0.092	0.092	0.000	0.000	0.000	0.000
75	A	87	ASP	-1	-0.792	-0.887	35.075	-0.091	-0.091	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.932	-0.948	37.750	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.034	-0.020	36.733	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.878	-0.927	40.153	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.034	-0.032	38.923	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	92	SER	0	-0.045	-0.013	41.559	0.004	0.004	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.052	-0.039	41.645	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.890	-0.933	42.595	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.013	-0.010	42.895	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.024	0.007	40.342	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	LEU	0	-0.019	-0.016	44.157	0.000	0.000	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.044	0.020	41.578	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	99	VAL	0	-0.045	-0.027	40.263	0.004	0.004	0.000	0.000	0.000	0.000
88	A	100	ASP	-1	-0.862	-0.914	41.198	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.061	-0.026	44.326	0.003	0.003	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.055	-0.031	40.267	0.003	0.003	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.912	-0.964	44.059	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	104	ILE	0	-0.051	-0.011	38.151	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	105	THR	0	0.003	-0.013	39.086	0.004	0.004	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.013	-0.006	38.192	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	107	HIS	0	0.017	0.004	36.630	0.004	0.004	0.000	0.000	0.000	0.000
96	A	108	VAL	0	-0.011	-0.007	37.327	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	109	PHE	0	0.004	-0.012	35.174	0.003	0.003	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.923	0.953	38.490	0.064	0.064	0.000	0.000	0.000	0.000
99	A	111	PRO	0	-0.004	0.013	38.295	0.002	0.002	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.012	-0.013	40.303	0.003	0.003	0.000	0.000	0.000	0.000
101	A	113	GLY	0	-0.037	-0.023	43.671	0.001	0.001	0.000	0.000	0.000	0.000
102	A	114	VAL	0	-0.088	-0.034	41.884	0.002	0.002	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.918	-0.956	44.991	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	116	GLY	0	-0.057	-0.025	46.319	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.074	-0.038	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	LEU	0	-0.009	-0.003	39.028	0.000	0.000	0.000	0.000	0.000	0.000
107	A	119	PRO	0	0.003	0.002	34.937	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	GLY	0	0.038	0.035	36.150	0.000	0.000	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.026	-0.018	29.728	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	122	VAL	0	0.012	0.005	32.750	0.003	0.003	0.000	0.000	0.000	0.000
111	A	123	TYR	0	-0.062	-0.069	25.704	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	124	THR	0	0.019	0.004	27.379	0.009	0.009	0.000	0.000	0.000	0.000
113	A	125	HIS	1	0.884	0.942	26.707	0.135	0.135	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.017	0.000	23.297	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.027	0.029	22.924	0.015	0.015	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.019	-0.003	22.857	0.010	0.010	0.000	0.000	0.000	0.000
117	A	129	MET	0	-0.031	0.023	23.640	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	THR	0	-0.031	-0.015	26.633	0.018	0.018	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.005	0.004	24.150	0.010	0.010	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.008	0.004	24.330	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.006	-0.008	28.767	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	THR	0	0.013	-0.013	31.119	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.784	-0.878	32.183	-0.098	-0.098	0.000	0.000	0.000	0.000
124	A	136	ASN	0	-0.019	-0.001	28.587	0.004	0.004	0.000	0.000	0.000	0.000
125	A	137	ARG	1	0.822	0.896	29.039	0.115	0.115	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.003	0.015	24.835	0.002	0.002	0.000	0.000	0.000	0.000
127	A	139	HIS	0	-0.008	-0.018	26.904	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.897	0.937	29.302	0.096	0.096	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.739	0.862	28.736	0.109	0.109	0.000	0.000	0.000	0.000
130	A	142	TRP	0	0.029	0.011	24.599	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	143	CYS	0	-0.028	-0.017	28.495	0.002	0.002	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.024	-0.018	31.691	0.007	0.007	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.790	-0.877	28.262	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.001	-0.005	27.587	0.004	0.004	0.000	0.000	0.000	0.000
135	A	147	ALA	0	-0.009	0.015	31.244	0.005	0.005	0.000	0.000	0.000	0.000
136	A	148	ALA	0	0.086	0.035	34.129	0.005	0.005	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.103	-0.036	31.447	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	GLY	0	-0.053	-0.013	33.556	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.038	-0.028	33.584	0.001	0.001	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.006	-0.005	36.205	0.002	0.002	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.040	-0.021	32.364	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.012	0.004	34.906	0.005	0.005	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.032	-0.002	32.255	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.001	-0.009	33.344	0.007	0.007	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.864	-0.888	33.512	-0.104	-0.104	0.000	0.000	0.000	0.000
146	A	158	PHE	0	-0.062	-0.021	28.832	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	ARG	1	0.780	0.839	34.238	0.082	0.082	0.000	0.000	0.000	0.000
148	A	160	ASN	0	-0.053	-0.021	30.408	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.015	0.007	30.132	0.007	0.007	0.000	0.000	0.000	0.000
150	A	162	TRP	0	-0.014	0.010	30.850	0.007	0.007	0.000	0.000	0.000	0.000
151	A	163	THR	0	-0.006	-0.020	32.648	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	164	ALA	0	-0.017	-0.001	35.370	0.003	0.003	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.977	-0.980	37.607	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	166	GLY	0	-0.046	-0.031	38.415	0.004	0.004	0.000	0.000	0.000	0.000
155	A	167	HIS	0	-0.108	-0.052	32.740	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	HIS	0	0.014	-0.001	34.948	0.006	0.006	0.000	0.000	0.000	0.000
157	A	169	PRO	0	0.015	0.015	32.759	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	PHE	0	0.009	0.027	30.413	0.004	0.004	0.000	0.000	0.000	0.000
159	A	171	PRO	0	-0.026	-0.017	32.674	0.005	0.005	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.016	-0.032	34.135	0.000	0.000	0.000	0.000	0.000	0.000
161	A	173	GLY	0	0.087	0.048	32.617	0.003	0.003	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.007	-0.004	30.816	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.784	-0.853	32.708	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.747	-0.839	35.718	-0.088	-0.088	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.040	-0.015	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.018	-0.017	34.400	0.002	0.002	0.000	0.000	0.000	0.000
167	A	179	ALA	0	0.005	0.011	36.116	0.004	0.004	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.033	0.012	36.285	0.004	0.004	0.000	0.000	0.000	0.000
169	A	181	VAL	0	-0.020	-0.014	33.545	0.002	0.002	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.021	-0.013	36.876	0.003	0.003	0.000	0.000	0.000	0.000
171	A	183	TRP	0	0.052	0.038	40.200	0.002	0.002	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.039	0.008	37.697	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	ASP	-1	-0.781	-0.873	39.404	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.961	-0.988	41.022	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	187	HIS	1	0.803	0.903	43.572	0.066	0.066	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.826	0.904	38.239	0.078	0.078	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.961	-0.974	43.501	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	190	SER	0	-0.034	-0.023	46.524	0.001	0.001	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.004	0.012	41.161	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	GLY	0	0.021	0.028	43.345	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.025	-0.019	38.937	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.004	-0.012	39.932	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.013	-0.022	37.164	0.001	0.001	0.000	0.000	0.000	0.000
184	A	196	VAL	0	-0.025	-0.004	35.336	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.025	-0.002	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.018	0.021	28.987	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	GLN	0	0.032	0.008	23.787	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	GLY	0	0.050	0.023	24.803	0.011	0.011	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.806	-0.878	20.457	-0.226	-0.226	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.027	0.003	19.189	0.025	0.025	0.000	0.000	0.000	0.000
191	A	203	GLY	0	-0.009	-0.034	20.187	0.003	0.003	0.000	0.000	0.000	0.000
192	A	204	GLY	0	0.085	0.049	23.200	0.015	0.015	0.000	0.000	0.000	0.000
193	A	205	GLY	0	-0.018	-0.007	21.600	0.012	0.012	0.000	0.000	0.000	0.000
194	A	206	ASN	0	-0.087	-0.063	22.368	0.020	0.020	0.000	0.000	0.000	0.000
195	A	207	LEU	0	0.066	0.026	23.585	0.012	0.012	0.000	0.000	0.000	0.000
196	A	208	ALA	0	0.016	0.032	25.269	0.014	0.014	0.000	0.000	0.000	0.000
197	A	209	ILE	0	-0.021	-0.006	21.355	0.011	0.011	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.036	0.016	25.980	0.013	0.013	0.000	0.000	0.000	0.000
199	A	211	THR	0	0.010	-0.016	28.192	0.014	0.014	0.000	0.000	0.000	0.000
200	A	212	THR	0	-0.015	-0.016	28.890	0.012	0.012	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.052	-0.020	26.383	0.008	0.008	0.000	0.000	0.000	0.000
202	A	214	LEU	0	0.019	0.001	30.781	0.009	0.009	0.000	0.000	0.000	0.000
203	A	215	ALA	0	0.026	0.014	33.735	0.008	0.008	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.769	0.879	31.730	0.102	0.102	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.789	0.862	31.438	0.108	0.108	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.757	0.836	36.612	0.087	0.087	0.000	0.000	0.000	0.000
207	A	219	GLY	0	-0.038	-0.004	38.830	0.003	0.003	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.779	0.835	38.780	0.073	0.073	0.000	0.000	0.000	0.000
209	A	221	LEU	0	-0.002	0.001	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.832	-0.891	35.796	-0.074	-0.074	0.000	0.000	0.000	0.000
211	A	223	ALA	0	-0.023	-0.001	37.469	0.001	0.001	0.000	0.000	0.000	0.000
212	A	224	ILE	0	-0.058	-0.020	31.361	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	225	ASP	-1	-0.730	-0.829	34.116	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.014	-0.012	30.225	0.001	0.001	0.000	0.000	0.000	0.000
215	A	227	VAL	0	-0.030	-0.004	25.431	0.002	0.002	0.000	0.000	0.000	0.000
216	A	228	TYR	0	-0.050	-0.056	21.125	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	229	ALA	0	0.012	0.007	20.905	0.001	0.001	0.000	0.000	0.000	0.000
218	A	230	SER	0	0.029	-0.006	18.910	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	231	ILE	0	-0.065	-0.027	14.438	0.011	0.011	0.000	0.000	0.000	0.000
220	A	232	PRO	0	0.001	0.010	15.838	0.005	0.005	0.000	0.000	0.000	0.000
221	A	233	TYR	0	0.049	0.024	16.936	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	234	ILE	0	-0.007	-0.020	17.775	0.041	0.041	0.000	0.000	0.000	0.000
223	A	235	SER	0	-0.051	-0.065	16.406	0.039	0.039	0.000	0.000	0.000	0.000
224	A	236	GLY	0	0.043	0.028	19.014	0.026	0.026	0.000	0.000	0.000	0.000
225	A	237	GLY	0	0.004	-0.019	18.031	0.020	0.020	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.054	-0.046	15.935	0.020	0.020	0.000	0.000	0.000	0.000
227	A	239	ALA	0	-0.017	-0.011	17.707	0.005	0.005	0.000	0.000	0.000	0.000
228	A	240	TRP	0	-0.041	-0.002	16.238	0.024	0.024	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.843	-0.921	17.120	-0.122	-0.122	0.000	0.000	0.000	0.000
230	A	242	HIS	0	0.016	0.003	10.692	-0.094	-0.094	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.861	-0.933	12.671	0.065	0.065	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.822	0.910	13.670	0.160	0.160	0.000	0.000	0.000	0.000
233	A	245	ARG	1	0.834	0.902	11.800	0.332	0.332	0.000	0.000	0.000	0.000
234	A	246	LEU	0	-0.014	-0.012	7.895	-0.087	-0.087	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.093	-0.076	9.466	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	248	GLU	-1	-0.837	-0.850	12.188	-0.203	-0.203	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.055	-0.024	11.103	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	250	PRO	0	0.065	0.035	6.188	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	251	SER	0	-0.007	-0.015	6.267	-0.159	-0.159	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.044	-0.010	7.215	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	253	VAL	0	-0.005	-0.001	7.513	0.200	0.200	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.819	-0.879	2.565	-10.077	-6.339	1.678	-2.015	-3.400	-0.025
243	A	255	ASN	0	0.028	0.007	4.914	-0.638	-0.621	-0.001	-0.009	-0.007	0.000
244	A	256	ASP	-1	-0.801	-0.872	7.262	-0.174	-0.174	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.032	0.020	10.755	0.047	0.047	0.000	0.000	0.000	0.000
246	A	258	TYR	0	-0.092	-0.057	5.584	0.165	0.165	0.000	0.000	0.000	0.000
247	A	259	PHE	0	-0.012	-0.006	11.173	0.001	0.001	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.016	-0.010	13.777	0.062	0.062	0.000	0.000	0.000	0.000
249	A	261	GLU	-1	-0.767	-0.892	13.544	-0.347	-0.347	0.000	0.000	0.000	0.000
250	A	262	ASN	0	-0.008	-0.040	12.702	0.051	0.051	0.000	0.000	0.000	0.000
251	A	263	GLY	0	0.017	0.019	16.537	0.029	0.029	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.024	-0.012	19.744	0.023	0.023	0.000	0.000	0.000	0.000
253	A	265	MET	0	-0.041	-0.010	14.527	0.014	0.014	0.000	0.000	0.000	0.000
254	A	266	ALA	0	0.021	0.013	20.098	0.018	0.018	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.053	-0.022	22.062	0.020	0.020	0.000	0.000	0.000	0.000
256	A	268	LEU	0	0.011	0.002	21.837	0.014	0.014	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.040	-0.007	21.877	0.009	0.009	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.782	0.878	24.920	0.111	0.111	0.000	0.000	0.000	0.000
259	A	271	ALA	0	-0.004	-0.003	27.851	0.011	0.011	0.000	0.000	0.000	0.000
260	A	272	TYR	0	0.040	0.026	27.046	0.012	0.012	0.000	0.000	0.000	0.000
261	A	273	ASP	-1	-0.798	-0.916	28.234	-0.108	-0.108	0.000	0.000	0.000	0.000
262	A	274	PRO	0	0.013	0.011	29.842	0.000	0.000	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.078	-0.066	32.414	0.003	0.003	0.000	0.000	0.000	0.000
264	A	276	GLY	0	0.016	0.020	28.941	0.003	0.003	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.895	-0.912	29.583	-0.083	-0.083	0.000	0.000	0.000	0.000
266	A	278	HIS	1	0.755	0.839	29.939	0.103	0.103	0.000	0.000	0.000	0.000
267	A	279	ALA	0	0.026	0.016	25.487	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.929	-0.970	24.611	-0.136	-0.136	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.836	-0.903	26.509	-0.105	-0.105	0.000	0.000	0.000	0.000
270	A	282	PRO	0	-0.047	-0.017	26.028	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	283	ILE	0	-0.033	-0.030	26.843	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	284	ALA	0	-0.010	0.009	27.629	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.043	0.018	22.014	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	286	PRO	0	0.032	0.013	22.430	0.000	0.000	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.057	-0.042	16.320	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	288	PHE	0	0.026	0.033	20.612	0.001	0.001	0.000	0.000	0.000	0.000
277	A	289	ALA	0	-0.021	0.003	23.727	0.016	0.016	0.000	0.000	0.000	0.000
278	A	290	SER	0	0.034	0.019	24.479	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	291	GLU	-1	-0.757	-0.874	23.726	-0.129	-0.129	0.000	0.000	0.000	0.000
280	A	292	ASP	-1	-0.855	-0.913	26.863	-0.081	-0.081	0.000	0.000	0.000	0.000
281	A	293	GLU	-1	-0.855	-0.893	28.819	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	294	LEU	0	0.034	0.018	23.459	0.001	0.001	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.818	0.900	27.906	0.089	0.089	0.000	0.000	0.000	0.000
284	A	296	GLY	0	-0.018	-0.006	30.433	0.004	0.004	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.027	0.005	26.992	0.003	0.003	0.000	0.000	0.000	0.000
286	A	298	PRO	0	0.013	0.023	30.422	0.002	0.002	0.000	0.000	0.000	0.000
287	A	299	PRO	0	-0.009	-0.015	28.212	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	300	PHE	0	0.036	0.003	23.006	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	301	VAL	0	-0.023	-0.002	20.814	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	302	VAL	0	-0.016	-0.010	16.698	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	303	ALA	0	0.006	0.011	16.807	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	304	VAL	0	-0.025	-0.008	11.297	-0.009	-0.009	0.000	0.000	0.000	0.000
293	A	305	ASN	0	-0.001	-0.003	11.969	0.042	0.042	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.837	-0.922	5.063	-1.195	-1.111	-0.001	-0.001	-0.082	0.000
295	A	307	LEU	0	-0.003	0.006	5.628	-0.424	-0.424	0.000	0.000	0.000	0.000
296	A	308	ASP	-1	-0.754	-0.878	7.380	-0.540	-0.540	0.000	0.000	0.000	0.000
297	A	309	PRO	0	0.039	0.025	8.822	-0.218	-0.218	0.000	0.000	0.000	0.000
298	A	310	LEU	0	-0.002	0.008	10.157	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	311	ARG	1	0.687	0.800	3.735	2.833	3.023	0.000	-0.033	-0.156	0.000
300	A	312	ASP	-1	-0.739	-0.875	7.142	-1.316	-1.316	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.680	-0.795	10.326	-0.300	-0.300	0.000	0.000	0.000	0.000
302	A	314	GLY	0	0.060	0.028	13.632	0.069	0.069	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.025	-0.013	9.265	0.079	0.079	0.000	0.000	0.000	0.000
304	A	316	ALA	0	-0.039	-0.020	13.362	0.065	0.065	0.000	0.000	0.000	0.000
305	A	317	PHE	0	0.026	0.009	15.221	0.048	0.048	0.000	0.000	0.000	0.000
306	A	318	ALA	0	0.037	0.015	16.319	0.033	0.033	0.000	0.000	0.000	0.000
307	A	319	ARG	1	0.901	0.943	11.628	0.369	0.369	0.000	0.000	0.000	0.000
308	A	320	ARG	1	0.784	0.879	18.268	0.227	0.227	0.000	0.000	0.000	0.000
309	A	321	LEU	0	0.050	0.024	21.019	0.020	0.020	0.000	0.000	0.000	0.000
310	A	322	ALA	0	0.015	0.014	21.222	0.016	0.016	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.766	0.854	19.419	0.160	0.160	0.000	0.000	0.000	0.000
312	A	324	ALA	0	-0.033	-0.014	24.371	0.013	0.013	0.000	0.000	0.000	0.000
313	A	325	GLY	0	-0.041	-0.020	26.419	0.010	0.010	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.057	-0.008	25.836	0.006	0.006	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.894	-0.946	26.032	-0.105	-0.105	0.000	0.000	0.000	0.000
316	A	328	VAL	0	-0.025	-0.018	20.872	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	329	ALA	0	-0.024	0.002	21.067	0.006	0.006	0.000	0.000	0.000	0.000
318	A	330	ALA	0	0.012	-0.009	16.125	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.745	0.856	15.286	0.265	0.265	0.000	0.000	0.000	0.000
320	A	332	VAL	0	0.027	0.010	8.698	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	333	ASN	0	-0.006	-0.001	12.133	0.063	0.063	0.000	0.000	0.000	0.000
322	A	334	ILE	0	0.021	-0.013	8.746	-0.070	-0.070	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.023	0.017	8.790	0.072	0.072	0.000	0.000	0.000	0.000
324	A	336	LEU	0	-0.056	-0.022	10.124	0.054	0.054	0.000	0.000	0.000	0.000
325	A	337	VAL	0	0.052	0.020	10.200	-0.118	-0.118	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.007	-0.012	11.767	0.113	0.113	0.000	0.000	0.000	0.000
327	A	339	GLY	0	0.057	0.012	14.265	0.037	0.037	0.000	0.000	0.000	0.000
328	A	340	ALA	0	-0.026	0.000	14.830	0.040	0.040	0.000	0.000	0.000	0.000
329	A	341	ASP	-1	-0.828	-0.907	16.892	-0.278	-0.278	0.000	0.000	0.000	0.000
330	A	342	VAL	0	0.004	-0.004	19.091	0.027	0.027	0.000	0.000	0.000	0.000
331	A	343	ILE	0	-0.021	0.000	19.250	0.020	0.020	0.000	0.000	0.000	0.000
332	A	344	PHE	0	0.002	-0.003	18.349	0.017	0.017	0.000	0.000	0.000	0.000
333	A	345	ARG	1	0.775	0.839	21.114	0.141	0.141	0.000	0.000	0.000	0.000
334	A	346	HIS	1	0.841	0.930	22.761	0.121	0.121	0.000	0.000	0.000	0.000
335	A	347	TRP	0	-0.022	-0.028	20.574	0.008	0.008	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.051	-0.027	16.912	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	349	PRO	0	0.050	0.025	20.492	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	350	ALA	0	0.020	0.000	20.555	0.000	0.000	0.000	0.000	0.000	0.000
339	A	351	ALA	0	-0.013	0.011	17.910	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	352	LEU	0	0.061	0.049	19.653	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	353	GLU	-1	-0.844	-0.901	22.636	-0.112	-0.112	0.000	0.000	0.000	0.000
342	A	354	SER	0	-0.086	-0.058	20.041	0.000	0.000	0.000	0.000	0.000	0.000
343	A	355	THR	0	-0.004	-0.014	19.954	0.001	0.001	0.000	0.000	0.000	0.000
344	A	356	VAL	0	0.038	0.020	22.380	0.006	0.006	0.000	0.000	0.000	0.000
345	A	357	ARG	1	0.807	0.881	23.721	0.134	0.134	0.000	0.000	0.000	0.000
346	A	358	ASP	-1	-0.835	-0.877	21.774	-0.185	-0.185	0.000	0.000	0.000	0.000
347	A	359	VAL	0	0.021	0.016	23.967	0.007	0.007	0.000	0.000	0.000	0.000
348	A	360	ALA	0	0.046	0.026	26.340	0.007	0.007	0.000	0.000	0.000	0.000
349	A	361	GLY	0	-0.006	0.003	28.760	0.008	0.008	0.000	0.000	0.000	0.000
350	A	362	PHE	0	-0.017	-0.015	26.515	0.008	0.008	0.000	0.000	0.000	0.000
351	A	363	ALA	0	0.041	0.017	28.654	0.006	0.006	0.000	0.000	0.000	0.000
352	A	364	ALA	0	0.011	-0.003	31.313	0.007	0.007	0.000	0.000	0.000	0.000
353	A	365	ASP	-1	-0.815	-0.888	30.807	-0.087	-0.087	0.000	0.000	0.000	0.000
354	A	366	ARG	1	0.802	0.896	29.614	0.110	0.110	0.000	0.000	0.000	0.000
355	A	367	ALA	0	0.018	0.002	33.453	0.005	0.005	0.000	0.000	0.000	0.000
356	A	368	ARG	1	0.770	0.887	33.657	0.082	0.082	0.000	0.000	0.000	0.000
357	A	369	LEU	0	-0.088	-0.047	33.753	0.005	0.005	0.000	0.000	0.000	0.000
358	A	370	ARG	1	0.830	0.920	36.891	0.077	0.077	0.000	0.000	0.000	0.000

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