FMO DATABASE

FMODB ID: YV672

Calculation Name: 2HK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HK0

Chain ID: A

ChEMBL ID:

UniProt ID: A9CH28

Base Structure: X-ray

Registration Date: 2023-09-20

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4080673.263665
FMO2-HF: Nuclear repulsion	3970505.4857
FMO2-HF: Total energy	-110167.777965
FMO2-MP2: Total energy	-110492.303029

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.
-20.411	-4.141	10.099	-8.747	-17.624	-0.059

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 : -0.017 / 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	3	HIS	0	0.002	-0.016	3.555	-3.306	-0.614	0.050	-1.172	-1.571	0.000
4	A	4	GLY	0	0.021	-0.005	5.623	0.197	0.197	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.044	-0.012	8.926	0.086	0.086	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.042	0.030	12.056	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.012	-0.032	14.926	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.015	0.003	17.897	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.087	-0.037	17.432	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.075	-0.058	16.437	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.873	-0.882	22.208	0.037	0.037	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.026	0.006	24.755	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.791	-0.847	27.173	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.011	-0.018	21.310	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.026	-0.012	25.720	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.045	0.046	25.593	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.986	0.987	25.098	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.074	0.027	20.382	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.006	0.008	21.727	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.009	-0.016	22.903	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.056	-0.080	19.224	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.008	0.024	18.087	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.877	-0.941	18.158	0.055	0.055	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.851	0.931	19.829	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.014	-0.011	14.026	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.035	0.025	15.060	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.870	0.941	16.047	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.100	-0.038	15.772	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.008	0.004	13.774	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.049	-0.020	9.615	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.804	-0.893	6.781	-0.728	-0.728	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.037	-0.028	6.908	0.117	0.117	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.000	0.015	10.501	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.832	-0.912	12.253	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	-0.016	14.002	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.022	0.019	17.698	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.027	-0.011	20.407	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.028	-0.019	22.021	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	-0.025	-0.018	23.443	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.023	-0.018	20.166	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.065	-0.039	24.793	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.928	-0.959	27.805	0.031	0.031	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.100	-0.015	25.152	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.007	-0.013	29.356	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.817	-0.931	29.093	0.058	0.058	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.019	-0.009	28.987	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.841	-0.905	28.840	0.048	0.048	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.003	0.006	24.279	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.024	0.015	24.385	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.039	-0.022	25.206	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.017	-0.004	21.255	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.928	0.967	20.035	-0.143	-0.143	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.811	0.898	20.610	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.030	0.024	22.256	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.039	0.018	16.917	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.951	0.973	17.653	-0.146	-0.146	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.877	-0.933	18.912	0.111	0.111	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.082	-0.053	18.498	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.025	0.003	15.583	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.033	-0.006	12.816	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.007	-0.012	8.752	0.053	0.053	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.025	0.001	12.410	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.009	0.006	10.752	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.024	-0.013	13.146	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.059	0.056	15.867	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.010	-0.027	17.582	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.026	0.015	20.844	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.043	-0.004	23.069	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.052	0.023	26.319	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.981	0.976	29.701	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.028	-0.015	32.603	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.929	0.981	30.752	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.016	0.008	28.452	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.024	-0.001	25.288	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.054	0.048	28.300	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.007	0.020	30.181	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.836	-0.921	33.549	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.872	-0.924	36.779	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.035	-0.002	36.718	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	0.007	37.084	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.046	-0.012	33.313	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.875	0.923	32.532	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.023	-0.002	32.530	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.014	-0.011	33.895	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.012	-0.003	30.265	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.952	0.991	29.037	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	0.011	29.451	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.072	-0.041	25.534	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.042	0.008	22.060	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.871	-0.921	25.334	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.948	0.977	26.815	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.004	0.001	22.699	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.008	0.000	20.577	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.010	0.003	22.450	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.053	-0.056	24.434	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.033	0.014	18.293	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.060	0.038	19.661	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.817	0.919	20.848	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.061	-0.034	19.442	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.984	-0.996	16.692	0.250	0.250	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.015	0.018	14.749	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	HIS	1	0.824	0.875	12.660	-0.229	-0.229	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.001	0.012	9.716	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.015	0.011	12.902	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.038	0.014	14.394	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.064	0.036	15.374	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.011	0.019	17.753	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.040	-0.038	18.209	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.035	0.030	21.054	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.027	-0.009	23.965	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.039	-0.036	25.938	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.067	0.081	25.365	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.094	-0.085	27.386	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.059	0.018	27.656	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.899	-0.889	31.332	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.058	0.005	28.860	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.160	-0.112	34.774	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.025	-0.016	37.558	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.029	-0.020	37.134	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.037	0.019	32.334	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.820	-0.915	34.536	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.905	0.964	26.844	0.030	0.030	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.012	0.003	30.984	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.037	0.023	32.418	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.821	-0.905	29.748	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.093	-0.087	24.987	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.007	0.002	28.344	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.811	0.895	30.533	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.032	0.020	26.965	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.004	0.000	25.680	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.952	-0.977	26.764	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.004	-0.011	28.482	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.026	-0.023	21.730	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.061	-0.031	24.628	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.009	0.001	26.138	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.045	-0.020	23.390	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.013	-0.003	22.379	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.799	-0.899	22.492	0.024	0.024	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.025	0.020	24.457	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.002	-0.009	19.898	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.010	-0.015	19.863	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.927	-0.943	20.940	0.068	0.068	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.100	-0.046	21.128	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.023	-0.010	17.879	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.056	-0.007	15.934	0.033	0.033	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.011	-0.009	11.979	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.019	-0.009	15.252	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.051	-0.026	12.496	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.032	0.000	14.763	0.015	0.015	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.889	-0.972	15.226	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.039	0.005	16.017	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.027	-0.016	17.451	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.001	-0.003	20.150	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.866	0.890	22.555	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.118	-0.056	25.890	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.912	-0.956	22.737	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.032	0.016	23.657	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.021	0.012	25.597	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.065	-0.040	25.329	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.026	-0.013	20.566	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.068	-0.058	21.642	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.017	0.014	19.297	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.038	0.003	14.885	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.008	-0.015	16.655	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.853	-0.926	19.315	-0.043	-0.043	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.012	0.003	18.000	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.024	-0.023	15.804	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.052	-0.018	18.309	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.056	0.027	20.992	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.009	-0.012	17.083	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.881	0.930	19.204	0.139	0.139	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.811	-0.852	22.047	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.091	-0.026	22.283	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.001	0.011	23.331	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.830	0.912	21.760	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.014	-0.009	18.680	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.055	-0.024	16.517	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.004	0.016	17.148	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.893	0.947	12.392	0.048	0.048	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.035	0.027	13.517	0.026	0.026	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.079	-0.014	11.496	-0.054	-0.054	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.016	0.004	10.668	0.011	0.011	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.787	-0.900	11.196	0.156	0.156	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.024	-0.016	10.628	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.078	-0.029	13.356	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.041	0.019	16.506	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.020	-0.004	10.863	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.035	-0.030	16.628	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.103	-0.040	18.277	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.735	-0.854	20.353	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.861	-0.904	16.009	-0.087	-0.087	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.944	-0.951	19.162	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.027	0.011	15.942	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.012	-0.005	12.016	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	-0.007	10.856	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.844	-0.923	11.936	-0.262	-0.262	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.005	0.014	13.693	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.007	-0.020	7.352	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.876	0.926	10.337	0.294	0.294	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.084	-0.030	11.808	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.035	-0.017	10.889	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.041	0.016	10.428	0.019	0.019	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.033	-0.035	9.927	-0.071	-0.071	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.013	-0.002	11.697	0.044	0.044	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.018	0.012	6.726	0.079	0.079	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.027	-0.018	8.879	-0.107	-0.107	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.055	-0.058	7.808	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.035	0.009	6.170	0.103	0.103	0.000	0.000	0.000	0.000
209	A	209	HIS	1	0.879	0.948	8.158	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.026	0.006	7.828	0.055	0.055	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.049	0.020	10.924	-0.061	-0.061	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.770	-0.875	14.131	0.189	0.189	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.057	0.019	16.486	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.080	-0.031	19.135	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.992	1.002	17.517	-0.076	-0.076	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.918	0.959	18.686	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.031	0.014	14.973	0.016	0.016	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.020	-0.005	10.942	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.044	0.032	13.166	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.783	0.892	14.765	-0.128	-0.128	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.112	-0.076	16.962	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.978	0.982	17.529	-0.037	-0.037	0.000	0.000	0.000	0.000
223	A	223	MET	0	0.013	0.050	13.225	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.048	0.033	13.363	0.023	0.023	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.018	-0.040	9.263	0.008	0.008	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.037	0.019	8.761	0.055	0.055	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.872	-0.932	9.159	-0.198	-0.198	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.023	-0.008	6.483	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.031	-0.004	4.634	-0.182	-0.122	-0.001	-0.004	-0.055	0.000
230	A	230	LEU	0	-0.037	-0.029	4.618	-0.836	-0.792	-0.001	-0.005	-0.038	0.000
231	A	231	ALA	0	0.035	0.044	7.124	-0.194	-0.194	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	-0.011	2.616	-1.263	-0.395	1.035	-0.337	-1.566	0.000
233	A	233	ARG	1	0.846	0.917	3.523	-0.119	0.427	0.010	-0.094	-0.462	0.000
234	A	234	ASP	-1	-0.870	-0.919	4.813	-0.494	-0.459	-0.001	-0.003	-0.030	0.000
235	A	235	ILE	0	-0.111	-0.046	5.880	0.168	0.168	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.073	-0.031	5.910	0.018	0.018	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.021	-0.019	2.345	-1.881	-0.121	1.659	-0.678	-2.741	-0.002
238	A	238	THR	0	-0.035	-0.028	2.338	-6.808	-3.762	2.378	-2.358	-3.066	-0.019
239	A	239	GLY	0	0.009	0.012	3.003	2.864	3.879	0.476	-0.403	-1.089	-0.008
240	A	240	ALA	0	-0.020	-0.017	2.516	-5.272	-2.862	1.773	-1.994	-2.189	-0.023
241	A	241	VAL	0	0.041	0.032	2.611	-0.283	0.086	2.042	-0.510	-1.902	0.000
242	A	242	ILE	0	-0.052	-0.007	5.068	-0.143	-0.156	-0.001	-0.005	0.020	0.000
243	A	243	MET	0	-0.051	-0.012	8.604	0.080	0.080	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.886	-0.969	11.009	0.017	0.017	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.039	-0.015	14.127	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.062	0.017	16.953	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.014	20.297	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.862	0.927	22.975	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.010	0.016	25.911	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.010	-0.005	29.051	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.021	29.313	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.047	-0.088	28.640	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.016	0.012	23.371	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.024	0.021	26.288	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.005	-0.008	27.936	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.856	-0.923	26.531	0.023	0.023	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.097	-0.045	21.736	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.913	0.956	24.985	-0.018	-0.018	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.017	0.007	24.374	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	TRP	0	0.005	-0.022	27.118	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.938	0.973	26.056	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.749	-0.867	27.643	0.045	0.045	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.085	-0.048	23.251	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.049	-0.037	23.813	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.038	-0.012	24.857	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.014	-0.016	27.871	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.043	-0.006	25.150	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.769	-0.873	27.166	0.037	0.037	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.032	-0.018	24.224	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.027	0.017	23.787	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.909	0.966	23.123	-0.055	-0.055	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.004	-0.001	21.349	0.006	0.006	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.797	-0.887	19.402	0.056	0.056	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.985	-0.986	18.471	0.055	0.055	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.806	-0.895	18.490	0.083	0.083	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.006	0.010	15.310	0.021	0.021	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.976	0.981	13.974	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.022	-0.019	14.353	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.033	0.016	12.897	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.017	0.005	8.524	0.112	0.112	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.010	-0.005	9.526	0.064	0.064	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.014	0.002	10.844	0.022	0.022	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.001	-0.025	6.910	0.061	0.061	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.850	0.931	6.198	0.923	0.923	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.065	-0.020	7.040	0.020	0.020	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.011	0.003	8.611	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.020	-0.015	3.844	-0.866	-0.334	0.066	-0.110	-0.488	0.000
288	A	288	GLY	0	0.030	0.034	3.205	-2.675	-1.419	0.224	-0.597	-0.884	-0.004
289	A	289	GLY	0	0.010	0.016	3.146	0.247	1.897	0.390	-0.477	-1.563	-0.003

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