FMO DATABASE

FMODB ID: QY8ZY

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	OptHSide
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	-5592024.847901
FMO2-HF: Nuclear repulsion	5459196.877399
FMO2-HF: Total energy	-132827.970502
FMO2-MP2: Total energy	-133221.113843

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.
-9.863	-2.448	2.517	-3.059	-6.872	-0.013

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 : -0.013 / q_NPA : -0.012

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	0.791	0.866	3.752	1.092	2.352	-0.009	-0.515	-0.736	0.002
4	A	16	LEU	0	-0.072	-0.028	2.271	-0.716	0.358	0.998	-0.543	-1.529	0.000
5	A	17	GLY	0	-0.067	-0.009	4.148	0.892	1.308	0.000	-0.071	-0.346	0.000
6	A	18	ASP	-1	-0.859	-0.930	5.139	-0.597	-0.434	-0.001	-0.010	-0.151	0.000
7	A	19	GLU	-1	-0.881	-0.925	7.647	-0.382	-0.382	0.000	0.000	0.000	0.000
8	A	20	SER	0	-0.061	-0.044	10.202	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	21	SER	0	-0.027	-0.008	6.983	-0.029	-0.029	0.000	0.000	0.000	0.000
10	A	22	GLY	0	0.066	0.011	9.001	-0.096	-0.096	0.000	0.000	0.000	0.000
11	A	23	PRO	0	-0.031	-0.007	10.145	0.005	0.005	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.837	0.904	11.524	0.156	0.156	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.021	-0.015	10.531	0.016	0.016	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.746	-0.820	5.129	-1.368	-1.310	-0.001	-0.003	-0.053	0.000
15	A	27	PRO	0	-0.017	-0.024	5.812	0.000	0.000	0.000	0.000	0.000	0.000
16	A	28	ARG	1	0.737	0.841	2.650	1.161	2.531	1.023	-0.650	-1.742	-0.002
17	A	29	PHE	0	0.019	0.028	7.178	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.010	-0.008	10.326	0.079	0.079	0.000	0.000	0.000	0.000
19	A	31	PRO	0	0.033	-0.011	13.718	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	32	ALA	0	0.017	0.018	16.862	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	MET	0	0.028	0.041	12.464	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	34	VAL	0	0.012	-0.001	13.627	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	35	GLU	-1	-0.943	-0.963	15.933	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	36	ALA	0	0.025	0.012	18.228	0.006	0.006	0.000	0.000	0.000	0.000
25	A	37	LEU	0	-0.026	-0.003	14.012	0.003	0.003	0.000	0.000	0.000	0.000
26	A	38	ALA	0	0.011	0.012	18.370	0.010	0.010	0.000	0.000	0.000	0.000
27	A	39	THR	0	-0.092	-0.045	20.555	0.015	0.015	0.000	0.000	0.000	0.000
28	A	40	PHE	0	-0.003	-0.015	22.333	0.016	0.016	0.000	0.000	0.000	0.000
29	A	41	GLY	0	-0.014	0.000	21.559	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	42	LEU	0	-0.041	-0.023	17.893	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.832	-0.907	15.706	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	44	ALA	0	-0.050	-0.035	15.424	0.000	0.000	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.003	0.010	12.347	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	46	ALA	0	-0.022	-0.008	14.783	0.047	0.047	0.000	0.000	0.000	0.000
35	A	47	ALA	0	-0.021	-0.022	16.807	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.025	0.021	19.449	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	49	PRO	0	-0.020	0.001	20.788	0.019	0.019	0.000	0.000	0.000	0.000
38	A	50	PRO	0	-0.034	-0.025	24.253	0.004	0.004	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.027	-0.003	27.197	0.009	0.009	0.000	0.000	0.000	0.000
40	A	52	SER	0	-0.027	-0.045	25.647	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.052	0.012	24.913	0.005	0.005	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.022	-0.007	26.769	0.003	0.003	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.824	-0.861	28.983	-0.069	-0.069	0.000	0.000	0.000	0.000
44	A	56	ASP	-1	-0.847	-0.907	31.635	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.059	0.011	33.070	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	58	PRO	0	-0.014	-0.008	34.490	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	59	THR	0	-0.027	-0.036	32.496	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	60	VAL	0	0.008	0.006	29.112	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	61	LEU	0	-0.006	-0.012	30.846	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	62	ALA	0	-0.014	0.003	32.990	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	63	ALA	0	0.006	0.009	28.574	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	VAL	0	-0.023	-0.012	27.610	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.044	0.007	29.340	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	66	ALA	0	-0.003	-0.008	29.721	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	67	SER	0	-0.018	-0.017	25.493	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	68	HIS	0	0.004	0.016	26.938	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	69	ASP	-1	-0.886	-0.941	29.130	-0.097	-0.097	0.000	0.000	0.000	0.000
58	A	70	GLY	0	-0.027	-0.012	26.937	0.002	0.002	0.000	0.000	0.000	0.000
59	A	71	PHE	0	-0.021	-0.026	20.512	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	72	GLN	0	-0.036	-0.035	25.776	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.020	0.024	28.922	0.004	0.004	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.012	0.015	23.168	0.004	0.004	0.000	0.000	0.000	0.000
63	A	75	TYR	0	0.004	-0.015	23.414	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.887	-0.938	27.720	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	77	SER	0	-0.081	-0.049	29.266	0.010	0.010	0.000	0.000	0.000	0.000
66	A	78	ILE	0	-0.047	0.016	23.380	0.007	0.007	0.000	0.000	0.000	0.000
67	A	79	ALA	0	-0.023	-0.009	27.328	0.005	0.005	0.000	0.000	0.000	0.000
68	A	80	LEU	0	0.029	0.008	26.283	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	81	ASP	-1	-0.903	-0.938	28.174	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	82	LEU	0	0.032	0.022	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	83	PRO	0	-0.047	-0.023	29.567	0.004	0.004	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.003	-0.018	30.082	0.004	0.004	0.000	0.000	0.000	0.000
73	A	85	ASP	-1	-0.798	-0.851	30.325	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	86	ARG	1	0.900	0.938	32.525	0.091	0.091	0.000	0.000	0.000	0.000
75	A	87	ASP	-1	-0.798	-0.898	35.507	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	88	ASP	-1	-0.972	-0.963	38.099	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.030	-0.016	37.023	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	GLU	-1	-0.911	-0.949	40.417	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.024	-0.033	39.333	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	92	SER	0	-0.059	-0.026	42.065	0.004	0.004	0.000	0.000	0.000	0.000
81	A	93	THR	0	-0.011	-0.010	42.153	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.919	-0.944	43.096	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	95	THR	0	-0.011	-0.013	43.465	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.025	0.002	40.709	0.003	0.003	0.000	0.000	0.000	0.000
85	A	97	LEU	0	-0.015	-0.002	44.477	0.000	0.000	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.027	0.015	42.136	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	99	VAL	0	-0.037	-0.021	40.510	0.004	0.004	0.000	0.000	0.000	0.000
88	A	100	ASP	-1	-0.853	-0.914	41.635	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.062	-0.031	44.801	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	ASN	0	-0.042	-0.026	40.479	0.003	0.003	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.920	-0.966	44.261	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	104	ILE	0	-0.051	-0.017	38.664	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	105	THR	0	0.032	0.018	39.985	0.004	0.004	0.000	0.000	0.000	0.000
94	A	106	LEU	0	-0.034	-0.017	38.392	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	107	HIS	0	0.036	0.009	37.097	0.003	0.003	0.000	0.000	0.000	0.000
96	A	108	VAL	0	-0.008	-0.005	37.787	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	109	PHE	0	0.020	-0.003	35.642	0.002	0.002	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.902	0.942	38.481	0.061	0.061	0.000	0.000	0.000	0.000
99	A	111	PRO	0	0.012	0.025	38.828	0.001	0.001	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.020	-0.007	40.777	0.002	0.002	0.000	0.000	0.000	0.000
101	A	113	GLY	0	-0.036	-0.009	44.107	0.001	0.001	0.000	0.000	0.000	0.000
102	A	114	VAL	0	-0.068	-0.026	42.157	0.002	0.002	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.927	-0.955	45.403	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	116	GLY	0	-0.065	-0.041	46.394	0.000	0.000	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.052	-0.021	43.280	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	LEU	0	0.013	0.004	39.182	0.000	0.000	0.000	0.000	0.000	0.000
107	A	119	PRO	0	-0.003	0.011	35.367	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	GLY	0	0.028	0.025	36.424	0.000	0.000	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.019	-0.006	29.841	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.017	-0.011	32.660	0.004	0.004	0.000	0.000	0.000	0.000
111	A	123	TYR	0	-0.062	-0.065	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	124	THR	0	0.004	-0.011	27.491	0.009	0.009	0.000	0.000	0.000	0.000
113	A	125	HIS	1	0.900	0.949	27.132	0.126	0.126	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.021	0.014	23.985	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	127	GLY	0	0.040	0.023	23.632	0.013	0.013	0.000	0.000	0.000	0.000
116	A	128	GLY	0	0.028	0.019	23.373	0.009	0.009	0.000	0.000	0.000	0.000
117	A	129	MET	0	-0.052	-0.008	24.219	0.001	0.001	0.000	0.000	0.000	0.000
118	A	130	THR	0	-0.050	-0.026	27.333	0.016	0.016	0.000	0.000	0.000	0.000
119	A	131	ILE	0	-0.004	0.000	24.733	0.009	0.009	0.000	0.000	0.000	0.000
120	A	132	LEU	0	0.005	0.002	24.957	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	133	THR	0	0.012	0.012	29.394	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.014	-0.050	31.313	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.797	-0.876	32.833	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	136	ASN	0	-0.004	-0.004	29.338	0.002	0.002	0.000	0.000	0.000	0.000
125	A	137	ARG	1	0.832	0.898	29.523	0.107	0.107	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.011	0.011	25.405	0.001	0.001	0.000	0.000	0.000	0.000
127	A	139	HIS	0	0.006	-0.003	27.459	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	140	ARG	1	0.878	0.915	29.837	0.090	0.090	0.000	0.000	0.000	0.000
129	A	141	ARG	1	0.750	0.871	29.164	0.104	0.104	0.000	0.000	0.000	0.000
130	A	142	TRP	0	0.028	0.018	25.167	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	143	CYS	0	-0.034	-0.020	28.941	0.001	0.001	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.025	-0.016	32.124	0.007	0.007	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.800	-0.884	28.633	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	146	LEU	0	0.004	-0.004	27.999	0.004	0.004	0.000	0.000	0.000	0.000
135	A	147	ALA	0	-0.008	0.010	31.702	0.004	0.004	0.000	0.000	0.000	0.000
136	A	148	ALA	0	0.063	0.030	34.391	0.005	0.005	0.000	0.000	0.000	0.000
137	A	149	ALA	0	-0.140	-0.054	32.134	0.004	0.004	0.000	0.000	0.000	0.000
138	A	150	GLY	0	-0.011	0.007	34.233	0.002	0.002	0.000	0.000	0.000	0.000
139	A	151	SER	0	-0.030	-0.019	33.650	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.011	-0.004	36.103	0.002	0.002	0.000	0.000	0.000	0.000
141	A	153	VAL	0	-0.037	-0.022	32.659	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	154	VAL	0	0.020	0.007	35.257	0.004	0.004	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.039	-0.011	32.699	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	156	VAL	0	-0.010	-0.011	33.620	0.006	0.006	0.000	0.000	0.000	0.000
145	A	157	ASP	-1	-0.887	-0.907	33.959	-0.100	-0.100	0.000	0.000	0.000	0.000
146	A	158	PHE	0	-0.050	-0.012	29.130	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	ARG	1	0.776	0.835	34.784	0.078	0.078	0.000	0.000	0.000	0.000
148	A	160	ASN	0	-0.067	-0.024	31.074	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.015	-0.001	30.790	0.006	0.006	0.000	0.000	0.000	0.000
150	A	162	TRP	0	-0.004	0.022	31.543	0.006	0.006	0.000	0.000	0.000	0.000
151	A	163	THR	0	-0.018	-0.008	33.382	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.010	0.000	36.115	0.002	0.002	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.997	-0.995	38.184	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	166	GLY	0	-0.008	-0.006	39.336	0.003	0.003	0.000	0.000	0.000	0.000
155	A	167	HIS	0	-0.128	-0.071	33.301	0.001	0.001	0.000	0.000	0.000	0.000
156	A	168	HIS	0	0.010	-0.006	35.636	0.005	0.005	0.000	0.000	0.000	0.000
157	A	169	PRO	0	-0.008	0.015	33.216	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	170	PHE	0	0.005	0.022	30.876	0.003	0.003	0.000	0.000	0.000	0.000
159	A	171	PRO	0	-0.016	-0.013	33.121	0.004	0.004	0.000	0.000	0.000	0.000
160	A	172	SER	0	0.019	-0.022	34.617	0.001	0.001	0.000	0.000	0.000	0.000
161	A	173	GLY	0	0.083	0.053	32.899	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.024	0.010	31.237	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.767	-0.838	33.001	-0.079	-0.079	0.000	0.000	0.000	0.000
164	A	176	ASP	-1	-0.757	-0.848	35.875	-0.082	-0.082	0.000	0.000	0.000	0.000
165	A	177	CYS	0	-0.058	-0.024	32.351	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	178	LEU	0	-0.010	-0.020	34.598	0.002	0.002	0.000	0.000	0.000	0.000
167	A	179	ALA	0	0.020	0.011	36.314	0.004	0.004	0.000	0.000	0.000	0.000
168	A	180	ALA	0	0.018	0.019	36.592	0.003	0.003	0.000	0.000	0.000	0.000
169	A	181	VAL	0	-0.027	-0.022	33.844	0.002	0.002	0.000	0.000	0.000	0.000
170	A	182	LEU	0	-0.016	-0.005	37.216	0.003	0.003	0.000	0.000	0.000	0.000
171	A	183	TRP	0	0.067	0.032	40.427	0.002	0.002	0.000	0.000	0.000	0.000
172	A	184	VAL	0	0.015	0.003	38.130	0.003	0.003	0.000	0.000	0.000	0.000
173	A	185	ASP	-1	-0.813	-0.882	39.714	-0.067	-0.067	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.966	-0.985	41.338	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	187	HIS	1	0.814	0.902	43.888	0.062	0.062	0.000	0.000	0.000	0.000
176	A	188	ARG	1	0.820	0.903	38.328	0.074	0.074	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.976	-0.978	43.871	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	190	SER	0	0.002	-0.013	47.266	0.001	0.001	0.000	0.000	0.000	0.000
179	A	191	LEU	0	-0.023	0.001	41.269	0.000	0.000	0.000	0.000	0.000	0.000
180	A	192	GLY	0	0.032	0.027	43.932	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	193	LEU	0	-0.009	-0.017	38.891	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	194	SER	0	-0.020	-0.024	40.009	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.002	-0.019	37.011	0.000	0.000	0.000	0.000	0.000	0.000
184	A	196	VAL	0	-0.012	0.001	34.995	0.000	0.000	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.028	0.002	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	198	VAL	0	0.027	0.020	29.296	0.002	0.002	0.000	0.000	0.000	0.000
187	A	199	GLN	0	0.017	0.005	23.834	0.003	0.003	0.000	0.000	0.000	0.000
188	A	200	GLY	0	0.068	0.034	24.971	0.012	0.012	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.818	-0.886	20.798	-0.215	-0.215	0.000	0.000	0.000	0.000
190	A	202	SER	0	0.024	0.003	19.506	0.022	0.022	0.000	0.000	0.000	0.000
191	A	203	GLY	0	-0.021	-0.024	20.495	0.007	0.007	0.000	0.000	0.000	0.000
192	A	204	GLY	0	0.078	0.028	23.518	0.014	0.014	0.000	0.000	0.000	0.000
193	A	205	GLY	0	-0.001	0.007	22.076	0.011	0.011	0.000	0.000	0.000	0.000
194	A	206	ASN	0	-0.088	-0.056	22.884	0.019	0.019	0.000	0.000	0.000	0.000
195	A	207	LEU	0	0.079	0.023	23.910	0.012	0.012	0.000	0.000	0.000	0.000
196	A	208	ALA	0	0.005	0.034	25.770	0.013	0.013	0.000	0.000	0.000	0.000
197	A	209	ILE	0	-0.030	-0.018	21.737	0.011	0.011	0.000	0.000	0.000	0.000
198	A	210	ALA	0	0.044	0.022	26.398	0.011	0.011	0.000	0.000	0.000	0.000
199	A	211	THR	0	-0.010	-0.025	28.590	0.014	0.014	0.000	0.000	0.000	0.000
200	A	212	THR	0	-0.019	-0.013	29.276	0.010	0.010	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.046	-0.028	26.881	0.008	0.008	0.000	0.000	0.000	0.000
202	A	214	LEU	0	0.030	0.015	31.213	0.008	0.008	0.000	0.000	0.000	0.000
203	A	215	ALA	0	0.006	-0.001	34.148	0.007	0.007	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.781	0.886	32.319	0.097	0.097	0.000	0.000	0.000	0.000
205	A	217	ARG	1	0.795	0.869	31.941	0.101	0.101	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.758	0.833	37.046	0.082	0.082	0.000	0.000	0.000	0.000
207	A	219	GLY	0	-0.041	-0.008	39.313	0.003	0.003	0.000	0.000	0.000	0.000
208	A	220	ARG	1	0.822	0.871	39.145	0.068	0.068	0.000	0.000	0.000	0.000
209	A	221	LEU	0	-0.008	-0.005	32.957	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.854	-0.907	36.431	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	223	ALA	0	-0.006	0.002	37.899	0.001	0.001	0.000	0.000	0.000	0.000
212	A	224	ILE	0	-0.056	-0.020	31.692	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	225	ASP	-1	-0.727	-0.831	34.347	-0.079	-0.079	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.016	-0.004	30.257	0.001	0.001	0.000	0.000	0.000	0.000
215	A	227	VAL	0	-0.023	-0.005	25.519	0.002	0.002	0.000	0.000	0.000	0.000
216	A	228	TYR	0	-0.041	-0.051	21.166	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	229	ALA	0	0.004	-0.011	21.265	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	230	SER	0	0.047	0.008	19.354	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	231	ILE	0	-0.049	-0.034	14.673	0.009	0.009	0.000	0.000	0.000	0.000
220	A	232	PRO	0	-0.021	0.004	16.456	0.004	0.004	0.000	0.000	0.000	0.000
221	A	233	TYR	0	0.029	0.006	17.129	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	234	ILE	0	-0.011	-0.016	18.063	0.037	0.037	0.000	0.000	0.000	0.000
223	A	235	SER	0	-0.052	-0.069	16.717	0.037	0.037	0.000	0.000	0.000	0.000
224	A	236	GLY	0	0.033	0.018	19.374	0.026	0.026	0.000	0.000	0.000	0.000
225	A	237	GLY	0	0.009	-0.011	18.195	0.023	0.023	0.000	0.000	0.000	0.000
226	A	238	TYR	0	-0.058	-0.039	16.229	0.020	0.020	0.000	0.000	0.000	0.000
227	A	239	ALA	0	-0.009	-0.009	17.838	0.002	0.002	0.000	0.000	0.000	0.000
228	A	240	TRP	0	-0.032	-0.006	16.336	0.023	0.023	0.000	0.000	0.000	0.000
229	A	241	ASP	-1	-0.855	-0.919	17.485	-0.097	-0.097	0.000	0.000	0.000	0.000
230	A	242	HIS	0	0.028	0.000	10.955	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	243	GLU	-1	-0.871	-0.940	13.161	0.087	0.087	0.000	0.000	0.000	0.000
232	A	244	ARG	1	0.819	0.907	14.370	0.150	0.150	0.000	0.000	0.000	0.000
233	A	245	ARG	1	0.837	0.927	12.100	0.294	0.294	0.000	0.000	0.000	0.000
234	A	246	LEU	0	-0.001	-0.012	7.989	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.063	-0.042	9.709	-0.014	-0.014	0.000	0.000	0.000	0.000
236	A	248	GLU	-1	-0.833	-0.860	12.325	-0.207	-0.207	0.000	0.000	0.000	0.000
237	A	249	LEU	0	-0.049	-0.022	11.330	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	250	PRO	0	0.049	0.029	6.255	-0.060	-0.060	0.000	0.000	0.000	0.000
239	A	251	SER	0	-0.003	-0.009	6.511	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.036	-0.016	7.486	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	253	VAL	0	0.006	-0.003	7.729	0.169	0.169	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.835	-0.883	2.781	-8.663	-5.730	0.508	-1.250	-2.192	-0.013
243	A	255	ASN	0	0.010	0.006	5.328	-0.633	-0.633	0.000	0.000	0.000	0.000
244	A	256	ASP	-1	-0.799	-0.895	7.648	-0.185	-0.185	0.000	0.000	0.000	0.000
245	A	257	GLY	0	0.042	0.022	11.083	0.009	0.009	0.000	0.000	0.000	0.000
246	A	258	TYR	0	-0.079	-0.048	5.983	0.142	0.142	0.000	0.000	0.000	0.000
247	A	259	PHE	0	-0.024	-0.002	11.746	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.005	-0.004	14.400	0.056	0.056	0.000	0.000	0.000	0.000
249	A	261	GLU	-1	-0.774	-0.902	14.258	-0.308	-0.308	0.000	0.000	0.000	0.000
250	A	262	ASN	0	-0.035	-0.033	13.024	0.046	0.046	0.000	0.000	0.000	0.000
251	A	263	GLY	0	0.006	0.017	17.038	0.029	0.029	0.000	0.000	0.000	0.000
252	A	264	GLY	0	0.019	-0.017	20.101	0.022	0.022	0.000	0.000	0.000	0.000
253	A	265	MET	0	-0.042	-0.011	15.257	0.012	0.012	0.000	0.000	0.000	0.000
254	A	266	ALA	0	0.004	0.002	20.809	0.017	0.017	0.000	0.000	0.000	0.000
255	A	267	LEU	0	-0.025	-0.015	22.335	0.019	0.019	0.000	0.000	0.000	0.000
256	A	268	LEU	0	-0.005	-0.002	22.716	0.013	0.013	0.000	0.000	0.000	0.000
257	A	269	VAL	0	-0.018	0.001	22.289	0.008	0.008	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.795	0.889	25.420	0.101	0.101	0.000	0.000	0.000	0.000
259	A	271	ALA	0	0.009	-0.002	28.357	0.010	0.010	0.000	0.000	0.000	0.000
260	A	272	TYR	0	0.041	0.028	27.533	0.011	0.011	0.000	0.000	0.000	0.000
261	A	273	ASP	-1	-0.802	-0.913	28.689	-0.101	-0.101	0.000	0.000	0.000	0.000
262	A	274	PRO	0	-0.031	-0.001	30.229	0.001	0.001	0.000	0.000	0.000	0.000
263	A	275	THR	0	-0.058	-0.064	32.391	0.002	0.002	0.000	0.000	0.000	0.000
264	A	276	GLY	0	0.006	0.022	29.390	0.003	0.003	0.000	0.000	0.000	0.000
265	A	277	GLU	-1	-0.891	-0.920	29.925	-0.076	-0.076	0.000	0.000	0.000	0.000
266	A	278	HIS	1	0.752	0.853	30.419	0.095	0.095	0.000	0.000	0.000	0.000
267	A	279	ALA	0	0.046	0.023	25.781	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	280	GLU	-1	-0.938	-0.972	25.308	-0.119	-0.119	0.000	0.000	0.000	0.000
269	A	281	ASP	-1	-0.872	-0.932	27.093	-0.099	-0.099	0.000	0.000	0.000	0.000
270	A	282	PRO	0	-0.033	-0.008	26.470	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	283	ILE	0	-0.032	-0.033	27.186	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	284	ALA	0	0.016	0.027	28.077	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	285	TRP	0	0.038	0.014	22.295	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	286	PRO	0	0.029	0.013	22.935	0.000	0.000	0.000	0.000	0.000	0.000
275	A	287	TYR	0	-0.063	-0.052	16.620	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	288	PHE	0	0.036	0.037	21.051	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	289	ALA	0	-0.022	0.002	23.848	0.016	0.016	0.000	0.000	0.000	0.000
278	A	290	SER	0	0.022	0.018	24.751	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	291	GLU	-1	-0.786	-0.914	24.036	-0.121	-0.121	0.000	0.000	0.000	0.000
280	A	292	ASP	-1	-0.881	-0.934	27.154	-0.076	-0.076	0.000	0.000	0.000	0.000
281	A	293	GLU	-1	-0.873	-0.892	29.267	-0.098	-0.098	0.000	0.000	0.000	0.000
282	A	294	LEU	0	0.032	0.026	24.037	0.001	0.001	0.000	0.000	0.000	0.000
283	A	295	ARG	1	0.874	0.932	28.436	0.085	0.085	0.000	0.000	0.000	0.000
284	A	296	GLY	0	-0.007	-0.002	30.976	0.002	0.002	0.000	0.000	0.000	0.000
285	A	297	LEU	0	-0.036	0.000	27.379	0.002	0.002	0.000	0.000	0.000	0.000
286	A	298	PRO	0	0.009	0.007	30.742	0.002	0.002	0.000	0.000	0.000	0.000
287	A	299	PRO	0	0.005	0.007	28.281	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	300	PHE	0	0.035	-0.001	23.255	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	301	VAL	0	-0.013	0.008	20.841	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	302	VAL	0	-0.026	-0.008	16.873	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	303	ALA	0	0.006	0.016	16.576	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	304	VAL	0	-0.029	-0.006	11.262	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	305	ASN	0	0.025	0.013	11.991	0.042	0.042	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.842	-0.935	5.769	-0.875	-0.875	0.000	0.000	0.000	0.000
295	A	307	LEU	0	-0.029	-0.018	5.809	-0.402	-0.402	0.000	0.000	0.000	0.000
296	A	308	ASP	-1	-0.761	-0.872	7.840	-0.491	-0.491	0.000	0.000	0.000	0.000
297	A	309	PRO	0	0.049	0.029	9.357	-0.174	-0.174	0.000	0.000	0.000	0.000
298	A	310	LEU	0	0.003	0.004	10.684	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	311	ARG	1	0.709	0.815	3.782	2.707	2.848	-0.001	-0.017	-0.123	0.000
300	A	312	ASP	-1	-0.738	-0.877	7.617	-1.219	-1.219	0.000	0.000	0.000	0.000
301	A	313	GLU	-1	-0.691	-0.799	10.581	-0.279	-0.279	0.000	0.000	0.000	0.000
302	A	314	GLY	0	0.059	0.024	13.789	0.066	0.066	0.000	0.000	0.000	0.000
303	A	315	ILE	0	-0.026	-0.014	9.668	0.062	0.062	0.000	0.000	0.000	0.000
304	A	316	ALA	0	-0.045	-0.015	13.803	0.062	0.062	0.000	0.000	0.000	0.000
305	A	317	PHE	0	0.024	0.000	15.514	0.045	0.045	0.000	0.000	0.000	0.000
306	A	318	ALA	0	0.042	0.021	16.688	0.029	0.029	0.000	0.000	0.000	0.000
307	A	319	ARG	1	0.894	0.932	11.639	0.373	0.373	0.000	0.000	0.000	0.000
308	A	320	ARG	1	0.785	0.900	18.516	0.212	0.212	0.000	0.000	0.000	0.000
309	A	321	LEU	0	0.035	0.007	21.359	0.019	0.019	0.000	0.000	0.000	0.000
310	A	322	ALA	0	0.025	0.026	21.367	0.014	0.014	0.000	0.000	0.000	0.000
311	A	323	ARG	1	0.790	0.884	19.292	0.160	0.160	0.000	0.000	0.000	0.000
312	A	324	ALA	0	-0.056	-0.032	24.451	0.013	0.013	0.000	0.000	0.000	0.000
313	A	325	GLY	0	-0.029	-0.020	26.753	0.008	0.008	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.058	-0.011	25.939	0.004	0.004	0.000	0.000	0.000	0.000
315	A	327	ASP	-1	-0.900	-0.941	26.005	-0.104	-0.104	0.000	0.000	0.000	0.000
316	A	328	VAL	0	-0.013	-0.010	21.211	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	329	ALA	0	-0.041	-0.010	21.118	0.003	0.003	0.000	0.000	0.000	0.000
318	A	330	ALA	0	-0.002	-0.019	16.389	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	331	ARG	1	0.798	0.897	15.281	0.257	0.257	0.000	0.000	0.000	0.000
320	A	332	VAL	0	-0.002	-0.018	8.749	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	333	ASN	0	-0.010	0.022	12.229	0.069	0.069	0.000	0.000	0.000	0.000
322	A	334	ILE	0	0.017	-0.015	9.201	-0.063	-0.063	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.028	0.022	9.467	0.072	0.072	0.000	0.000	0.000	0.000
324	A	336	LEU	0	-0.056	-0.027	10.646	0.040	0.040	0.000	0.000	0.000	0.000
325	A	337	VAL	0	0.054	0.010	10.834	-0.108	-0.108	0.000	0.000	0.000	0.000
326	A	338	HIS	0	0.005	0.005	12.282	0.103	0.103	0.000	0.000	0.000	0.000
327	A	339	GLY	0	0.064	0.020	14.558	0.036	0.036	0.000	0.000	0.000	0.000
328	A	340	ALA	0	-0.046	-0.017	15.257	0.037	0.037	0.000	0.000	0.000	0.000
329	A	341	ASP	-1	-0.824	-0.903	17.268	-0.261	-0.261	0.000	0.000	0.000	0.000
330	A	342	VAL	0	0.008	-0.013	19.554	0.024	0.024	0.000	0.000	0.000	0.000
331	A	343	ILE	0	-0.023	0.004	19.829	0.021	0.021	0.000	0.000	0.000	0.000
332	A	344	PHE	0	0.005	-0.003	18.301	0.016	0.016	0.000	0.000	0.000	0.000
333	A	345	ARG	1	0.775	0.831	21.200	0.135	0.135	0.000	0.000	0.000	0.000
334	A	346	HIS	1	0.836	0.924	22.990	0.116	0.116	0.000	0.000	0.000	0.000
335	A	347	TRP	0	-0.005	-0.033	20.526	0.007	0.007	0.000	0.000	0.000	0.000
336	A	348	LEU	0	-0.059	-0.020	17.015	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	349	PRO	0	0.056	0.024	20.677	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	350	ALA	0	-0.006	-0.007	20.674	0.001	0.001	0.000	0.000	0.000	0.000
339	A	351	ALA	0	-0.008	0.002	17.927	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	352	LEU	0	0.045	0.027	19.702	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	353	GLU	-1	-0.847	-0.906	22.708	-0.109	-0.109	0.000	0.000	0.000	0.000
342	A	354	SER	0	-0.075	-0.042	20.233	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	THR	0	0.000	-0.021	20.078	0.005	0.005	0.000	0.000	0.000	0.000
344	A	356	VAL	0	0.041	0.021	22.608	0.007	0.007	0.000	0.000	0.000	0.000
345	A	357	ARG	1	0.779	0.875	23.763	0.133	0.133	0.000	0.000	0.000	0.000
346	A	358	ASP	-1	-0.812	-0.873	21.874	-0.179	-0.179	0.000	0.000	0.000	0.000
347	A	359	VAL	0	0.018	0.016	24.065	0.006	0.006	0.000	0.000	0.000	0.000
348	A	360	ALA	0	0.021	0.010	26.466	0.008	0.008	0.000	0.000	0.000	0.000
349	A	361	GLY	0	0.002	0.008	28.663	0.009	0.009	0.000	0.000	0.000	0.000
350	A	362	PHE	0	-0.010	-0.009	26.606	0.007	0.007	0.000	0.000	0.000	0.000
351	A	363	ALA	0	0.041	0.022	28.745	0.006	0.006	0.000	0.000	0.000	0.000
352	A	364	ALA	0	0.011	-0.002	31.677	0.007	0.007	0.000	0.000	0.000	0.000
353	A	365	ASP	-1	-0.859	-0.903	30.904	-0.087	-0.087	0.000	0.000	0.000	0.000
354	A	366	ARG	1	0.822	0.901	29.639	0.107	0.107	0.000	0.000	0.000	0.000
355	A	367	ALA	0	0.002	0.003	33.581	0.004	0.004	0.000	0.000	0.000	0.000
356	A	368	ARG	1	0.792	0.887	33.705	0.080	0.080	0.000	0.000	0.000	0.000
357	A	369	LEU	0	-0.074	-0.042	33.706	0.005	0.005	0.000	0.000	0.000	0.000
358	A	370	ARG	1	0.830	0.927	37.370	0.074	0.074	0.000	0.000	0.000	0.000

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