FMO DATABASE

FMODB ID: 5J4LZ

Calculation Name: 1U0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HV82

Base Structure: X-ray

Registration Date: 2023-09-23

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3868958.181211
FMO2-HF: Nuclear repulsion	3762058.007902
FMO2-HF: Total energy	-106900.173308
FMO2-MP2: Total energy	-107217.386761

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:1:MET)

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

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.
-1.529	0.027	-0.009	-0.635	-0.912	0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.013

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	3	ARG	1	0.926	0.949	3.846	0.334	1.890	-0.009	-0.635	-0.912	0.002
4	A	4	ARG	1	0.870	0.910	6.370	0.849	0.849	0.000	0.000	0.000	0.000
5	A	5	TYR	0	0.017	0.021	9.937	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.052	-0.050	11.998	0.152	0.152	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.000	0.016	16.342	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.005	-0.022	18.770	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.780	-0.901	22.418	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.028	-0.022	25.201	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.028	0.007	27.712	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.003	0.013	29.030	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.843	-0.908	30.283	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.923	0.961	31.250	0.017	0.017	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.026	0.015	27.245	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.027	-0.013	27.542	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.084	-0.037	29.946	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.084	0.055	30.156	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.050	-0.044	29.077	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.035	0.036	25.927	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.036	-0.003	21.400	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.010	0.012	18.183	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.008	-0.010	15.847	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.039	0.004	11.799	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.795	-0.888	10.337	-0.628	-0.628	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.811	-0.896	7.754	-1.446	-1.446	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.035	-0.015	9.059	-0.239	-0.239	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.028	-0.051	9.067	0.153	0.153	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.096	-0.040	6.984	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.051	-0.013	9.145	0.118	0.118	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.833	-0.908	12.301	-0.349	-0.349	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.755	-0.873	15.757	-0.328	-0.328	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.025	-0.005	18.956	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.005	-0.008	14.370	0.023	0.023	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.020	0.005	14.499	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.002	0.014	17.190	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.023	-0.022	18.102	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	TRP	0	0.016	-0.005	12.046	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.018	-0.020	17.561	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.794	0.881	20.538	0.163	0.163	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.975	-0.972	17.545	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.048	-0.031	16.578	0.022	0.022	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.879	0.947	20.904	0.083	0.083	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.013	0.011	22.287	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.043	0.021	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.851	-0.947	24.517	-0.151	-0.151	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.047	-0.025	18.986	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.030	-0.010	18.964	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.026	-0.018	14.358	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.001	14.255	0.043	0.043	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.025	-0.008	13.292	-0.102	-0.102	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.014	10.463	0.106	0.106	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.015	-0.018	13.715	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.963	-0.978	15.226	-0.340	-0.340	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.844	-0.910	17.435	-0.194	-0.194	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.040	-0.028	16.611	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.782	0.877	17.626	0.146	0.146	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.002	0.000	19.353	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.016	0.014	13.382	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.946	0.980	15.939	0.515	0.515	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.001	-0.004	17.811	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.715	0.794	18.557	0.333	0.333	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.015	0.004	20.063	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.018	0.009	19.613	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.076	0.027	23.558	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.002	-0.003	25.158	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.887	-0.912	26.406	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.929	-0.966	26.965	-0.123	-0.123	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.825	-0.876	23.282	-0.260	-0.260	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.012	0.003	25.676	0.014	0.014	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.007	0.009	25.710	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.010	-0.028	26.836	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.010	-0.003	28.272	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.088	0.030	27.880	0.010	0.010	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.083	0.045	27.405	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.039	0.019	23.046	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.007	-0.003	22.682	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.009	0.002	23.566	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.050	0.016	22.774	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.012	0.005	19.218	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.001	0.002	19.449	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.007	0.005	21.447	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.008	0.001	14.686	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.010	0.005	15.512	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.022	0.001	17.779	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.044	-0.030	16.508	0.019	0.019	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.052	-0.021	12.340	0.030	0.030	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.902	0.975	15.584	0.139	0.139	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.022	0.014	17.541	0.026	0.026	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.014	-0.018	20.386	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.905	-0.955	23.917	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.055	-0.017	26.798	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.801	-0.888	26.907	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.086	-0.025	23.001	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.004	-0.015	25.353	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	TRP	0	0.000	-0.009	19.033	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.017	-0.006	22.713	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.016	0.000	20.030	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.011	0.006	21.703	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.012	0.020	22.492	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.004	-0.014	24.930	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.027	-0.005	26.402	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.833	0.899	28.488	0.137	0.137	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.005	0.001	26.275	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.018	-0.011	26.534	0.015	0.015	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.029	0.027	26.383	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.017	-0.022	24.382	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.788	0.867	27.022	0.071	0.071	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.012	0.000	24.478	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.007	-0.005	26.798	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.919	0.958	21.739	0.030	0.030	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.003	-0.008	27.901	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.008	0.002	29.861	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.043	-0.032	28.033	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.010	0.005	25.537	0.002	0.002	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.031	-0.016	21.915	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.066	-0.056	26.929	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.009	0.002	26.096	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.784	-0.868	28.165	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.032	0.013	28.240	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.820	-0.916	30.236	-0.085	-0.085	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.014	-0.026	31.954	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.042	0.038	33.590	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.856	0.914	36.272	0.083	0.083	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.023	0.010	39.087	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.974	-0.979	40.348	-0.084	-0.084	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.053	-0.037	42.119	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.044	0.021	44.976	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.004	0.010	45.848	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.015	-0.017	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.003	0.010	49.020	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.781	-0.865	51.685	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.040	0.004	54.818	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.027	-0.009	56.726	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.045	50.726	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.064	-0.030	51.886	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.814	0.886	52.549	0.030	0.030	0.000	0.000	0.000	0.000
138	A	138	TRP	0	-0.007	0.005	46.987	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.062	0.007	44.887	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.001	0.007	49.022	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.808	-0.886	50.903	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.061	-0.008	47.294	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PHE	0	0.038	0.006	42.433	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.048	-0.027	47.978	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.040	-0.006	49.586	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.002	-0.019	53.022	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.034	-0.014	55.343	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.032	-0.006	57.183	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.826	-0.899	53.682	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.028	-0.005	51.833	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.004	-0.001	52.752	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.037	-0.022	54.806	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	HIS	0	0.004	0.004	52.135	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.007	0.011	51.851	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.064	0.027	49.124	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.844	0.915	47.484	0.056	0.056	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.030	42.202	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.038	-0.004	41.441	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.070	0.036	37.547	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.013	-0.001	34.855	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.012	-0.019	33.079	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.007	0.026	31.794	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.020	-0.003	34.531	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	TYR	0	0.056	0.005	33.735	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.015	-0.003	39.912	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.021	-0.007	41.317	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.037	-0.004	44.652	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.017	-0.011	47.434	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.018	0.017	48.211	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.014	0.006	50.832	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.061	0.021	50.143	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.937	-0.951	50.633	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.028	0.008	51.906	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.020	0.015	44.788	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.000	-0.002	46.810	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.715	0.841	48.109	0.027	0.027	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.005	0.020	45.978	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.911	0.940	44.187	0.031	0.031	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.005	0.014	40.731	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.057	-0.027	44.829	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.049	-0.021	46.397	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.872	-0.936	42.267	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.007	-0.010	41.614	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	GLN	0	0.007	0.014	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.803	-0.899	41.951	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.061	-0.035	44.885	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.020	-0.021	40.387	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.839	-0.909	40.958	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.764	0.877	43.306	0.052	0.052	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.060	-0.027	45.295	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.009	0.007	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.065	-0.041	40.468	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.017	0.011	35.660	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.028	0.018	33.074	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.011	0.013	38.593	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.043	-0.026	37.617	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.027	-0.001	41.469	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.000	-0.012	43.585	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.801	-0.887	45.735	-0.032	-0.032	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.011	-0.038	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.958	-0.968	48.928	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.023	-0.010	48.656	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.858	0.927	44.480	0.039	0.039	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.822	-0.879	42.793	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.036	0.010	41.706	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.709	0.822	40.326	0.040	0.040	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.016	-0.020	36.058	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	TRP	0	0.013	0.011	36.489	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.722	-0.851	33.226	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.016	-0.025	34.811	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.010	-0.001	35.766	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.004	0.009	38.042	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.134	-0.058	36.272	0.005	0.005	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.040	-0.025	31.766	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.811	-0.877	35.108	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.764	-0.841	31.730	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.047	-0.017	32.194	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.027	-0.032	32.476	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.028	0.002	31.877	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	GLY	0	0.021	-0.014	31.284	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.030	0.016	31.227	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.022	0.028	32.955	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.004	0.001	35.118	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.026	0.012	35.907	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.003	-0.015	36.773	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.048	0.029	39.794	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.001	0.003	40.192	0.004	0.004	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.009	-0.010	41.490	0.003	0.003	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.023	-0.032	43.215	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.003	-0.005	44.336	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.021	-0.007	45.273	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.943	-0.956	47.340	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	233	TYR	0	-0.052	-0.032	49.076	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.021	0.000	51.235	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.017	-0.003	49.811	0.002	0.002	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.032	-0.016	46.891	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.015	0.023	48.713	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.888	0.929	46.393	0.050	0.050	0.000	0.000	0.000	0.000
239	A	239	GLY	0	-0.025	-0.012	44.559	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.948	-0.968	45.301	-0.034	-0.034	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.054	-0.016	41.183	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.031	-0.021	41.874	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.001	-0.004	40.072	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.019	0.007	38.747	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.043	-0.025	39.449	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.025	0.002	35.761	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.127	0.058	37.019	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.800	0.862	37.905	0.032	0.032	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.002	0.003	40.919	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.001	0.014	35.077	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.967	-0.987	37.355	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.785	0.890	29.179	0.046	0.046	0.000	0.000	0.000	0.000
253	A	253	PRO	0	-0.025	-0.001	36.249	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.014	-0.011	34.574	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.835	0.898	35.926	0.032	0.032	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.009	0.001	34.322	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.815	-0.870	35.424	-0.049	-0.049	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.015	-0.015	36.108	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	GLN	0	0.006	0.006	37.146	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.025	0.020	39.636	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.018	0.013	40.976	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	THR	0	0.002	-0.024	42.919	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.914	-0.943	41.402	-0.068	-0.068	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.005	0.000	43.161	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	SER	0	-0.064	-0.032	37.758	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.018	0.030	37.071	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.788	0.888	34.100	0.080	0.080	0.000	0.000	0.000	0.000
268	A	268	VAL	0	0.009	0.001	32.819	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.038	0.007	31.531	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.029	0.013	31.088	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	HIS	0	0.007	0.007	29.902	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.021	-0.006	23.814	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.033	-0.004	25.548	0.015	0.015	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.033	0.008	18.676	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.053	-0.023	21.652	0.020	0.020	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.030	-0.013	19.090	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.833	0.926	11.720	-0.190	-0.190	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.013	0.006	13.838	0.072	0.072	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.802	-0.903	8.488	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.020	-0.005	7.950	0.111	0.111	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.008	-0.013	7.533	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	THR	0	0.009	0.017	9.109	0.145	0.145	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.010	0.006	7.139	-0.074	-0.074	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.011	0.012	5.064	-0.117	-0.117	0.000	0.000	0.000	0.000

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