FMO DATABASE

FMODB ID: 1N2VZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4092360.213551
FMO2-HF: Nuclear repulsion	3982190.742365
FMO2-HF: Total energy	-110169.471186
FMO2-MP2: Total energy	-110493.907834

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.
-18.444	-5.105	18.768	-10.026	-22.082	-0.055

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 : -0.031 / q_NPA : -0.007

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	0.013	-0.019	2.825	-3.376	-0.283	0.553	-1.324	-2.322	0.003
4	A	4	GLY	0	0.032	-0.013	5.468	0.168	0.168	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.051	-0.016	8.861	0.107	0.107	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.034	0.023	11.966	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.028	-0.040	14.777	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.003	-0.003	17.737	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.051	-0.027	17.071	0.001	0.001	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.070	-0.056	16.420	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.864	-0.903	22.072	0.062	0.062	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.011	0.009	24.484	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.810	-0.886	26.914	0.062	0.062	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.002	-0.012	21.445	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.004	-0.002	26.074	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.040	0.036	25.279	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.863	0.941	25.115	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.053	0.027	20.359	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.000	0.008	21.776	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.012	-0.010	22.829	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.054	-0.058	19.000	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.013	0.007	18.268	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.804	-0.882	18.296	0.032	0.032	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.836	0.915	19.458	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	-0.009	13.761	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.046	0.031	14.910	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.787	0.877	16.245	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.086	-0.034	15.672	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.006	0.015	13.928	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.030	-0.015	9.578	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.799	-0.875	6.705	-1.152	-1.152	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.050	-0.026	6.583	0.170	0.170	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.008	0.008	10.399	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.822	-0.902	12.305	0.256	0.256	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.004	-0.011	14.177	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.039	0.023	17.921	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.029	-0.006	20.243	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.036	-0.018	21.802	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.061	0.027	23.810	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.035	-0.010	20.065	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.012	-0.021	24.727	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.824	-0.871	27.850	0.070	0.070	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.076	-0.047	26.030	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.006	-0.024	29.702	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.799	-0.905	29.096	0.094	0.094	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.009	0.013	29.098	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.809	-0.876	28.495	0.073	0.073	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.002	0.002	24.415	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.027	0.012	24.518	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.042	-0.034	25.475	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.020	-0.009	21.427	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.830	0.911	20.200	-0.182	-0.182	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.773	0.872	20.997	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.036	0.019	22.406	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.038	0.018	17.379	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.954	0.979	17.968	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.860	-0.920	19.364	0.087	0.087	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.058	-0.047	18.504	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.031	0.002	15.958	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.037	-0.008	12.943	0.009	0.009	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.007	-0.005	9.114	0.053	0.053	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.001	-0.005	12.485	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.001	-0.002	10.161	0.061	0.061	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.004	-0.009	13.325	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.050	0.043	15.906	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.035	-0.032	17.698	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.042	0.022	20.944	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.030	-0.001	23.181	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.048	0.026	26.405	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.917	0.927	29.765	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.046	-0.016	32.914	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.932	0.972	30.936	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.010	-0.009	28.507	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.037	0.014	25.279	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.064	0.048	28.362	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.009	0.003	30.179	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.895	-0.955	33.695	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.833	-0.915	36.940	0.043	0.043	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.043	0.015	36.556	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.030	-0.008	37.209	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	-0.019	33.381	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.812	0.915	32.117	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.013	0.002	32.536	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.033	-0.024	33.719	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.019	0.002	30.281	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.835	0.913	29.088	-0.073	-0.073	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.018	0.010	29.287	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.056	-0.026	25.714	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.056	0.033	21.946	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.810	-0.891	25.379	0.094	0.094	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.761	0.869	27.227	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.004	-0.008	22.661	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.006	-0.009	21.338	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.009	-0.006	22.811	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.043	-0.032	25.044	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.005	-0.004	18.545	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.056	0.034	20.134	0.014	0.014	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.780	0.883	21.377	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.032	-0.019	19.593	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.841	-0.898	17.052	0.264	0.264	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.031	0.014	14.780	0.042	0.042	0.000	0.000	0.000	0.000
102	A	102	HIS	1	0.838	0.887	13.093	-0.339	-0.339	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.004	0.004	10.188	0.031	0.031	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.013	0.010	13.142	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.053	0.020	14.655	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.059	0.043	15.670	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.036	0.024	17.742	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.069	-0.039	18.026	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.031	0.014	21.152	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.003	0.003	23.863	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.029	-0.026	26.050	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.052	0.059	25.173	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.066	-0.062	27.475	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.004	0.006	27.119	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.844	-0.896	30.947	0.044	0.044	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.033	-0.010	28.558	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.071	-0.032	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.069	-0.037	37.335	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.007	-0.016	37.290	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.006	0.008	32.090	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.784	-0.882	34.431	0.031	0.031	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.812	0.887	26.259	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.003	0.009	30.542	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	-0.003	32.250	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.866	-0.928	29.562	0.052	0.052	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.050	-0.054	24.983	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.003	0.001	28.306	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.808	0.900	30.513	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.066	0.035	26.995	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.023	-0.015	25.655	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.875	-0.932	27.070	0.052	0.052	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.001	-0.008	28.703	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.007	-0.016	21.934	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.039	-0.023	24.778	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.040	0.020	26.491	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.050	-0.027	23.864	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.002	0.012	22.320	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.783	-0.874	22.466	0.107	0.107	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.020	0.011	24.600	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.009	-0.008	19.868	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.064	-0.034	20.131	0.031	0.031	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.871	-0.926	20.961	0.144	0.144	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.073	-0.025	21.651	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.024	-0.006	18.335	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.080	-0.038	16.245	0.046	0.046	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.007	0.002	13.279	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.011	-0.005	15.435	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.058	-0.029	12.940	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.026	0.001	15.020	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.831	-0.924	14.949	0.209	0.209	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.038	-0.001	15.949	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.053	-0.024	17.279	0.020	0.020	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.003	-0.023	20.039	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.876	0.886	22.465	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.090	-0.037	25.770	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.924	-0.961	22.395	0.115	0.115	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.001	-0.011	23.498	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.061	0.054	25.384	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.027	-0.005	25.232	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.014	-0.008	20.761	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.052	-0.047	21.313	0.006	0.006	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.014	0.005	19.396	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.008	-0.010	15.172	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.006	-0.006	16.942	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.793	-0.872	19.759	0.037	0.037	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.034	0.019	18.291	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.023	-0.022	16.240	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.044	-0.012	18.712	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.061	0.031	21.114	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.006	-0.018	17.211	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.869	0.943	19.386	0.030	0.030	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.843	-0.895	22.621	0.027	0.027	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.056	-0.019	22.487	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.001	0.021	23.707	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.796	0.880	22.006	-0.079	-0.079	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.030	0.009	19.130	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.047	-0.029	16.599	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.001	0.011	16.752	0.018	0.018	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.822	0.909	12.911	-0.218	-0.218	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.030	0.018	13.570	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.048	-0.004	11.473	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.012	0.002	10.758	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.766	-0.897	11.071	0.397	0.397	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.002	-0.021	10.067	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.065	-0.032	12.872	-0.064	-0.064	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.082	0.044	16.306	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.017	0.016	10.675	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.007	-0.006	16.475	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.087	-0.033	18.148	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.774	-0.848	19.856	0.048	0.048	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.853	-0.920	15.723	0.029	0.029	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.959	-0.964	18.717	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.001	-0.008	14.779	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.013	-0.007	11.791	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	-0.012	10.363	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.796	-0.889	11.432	-0.245	-0.245	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.004	0.028	13.338	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.006	-0.016	7.136	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.779	0.848	10.519	0.307	0.307	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.078	-0.039	12.016	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.020	-0.013	11.361	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.053	0.029	11.039	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.041	-0.044	10.486	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.021	0.002	12.057	0.070	0.070	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.028	0.000	7.531	0.071	0.071	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.006	-0.003	9.017	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.065	-0.063	8.119	0.095	0.095	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.028	0.006	5.920	0.082	0.082	0.000	0.000	0.000	0.000
209	A	209	HIS	1	0.843	0.909	7.945	-0.233	-0.233	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.010	0.000	7.351	0.030	0.030	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.063	0.026	10.602	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.750	-0.882	13.639	0.247	0.247	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.013	0.002	15.946	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.054	-0.016	18.596	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.873	0.926	16.685	-0.204	-0.204	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.847	0.915	18.311	-0.118	-0.118	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.034	0.017	14.673	0.033	0.033	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.011	-0.004	10.387	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.014	0.028	12.738	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.837	0.900	14.185	-0.150	-0.150	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.059	-0.036	16.703	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.901	0.961	16.950	-0.083	-0.083	0.000	0.000	0.000	0.000
223	A	223	MET	0	0.004	0.033	12.599	-0.040	-0.040	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.047	0.037	12.795	0.018	0.018	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.032	-0.044	8.702	0.012	0.012	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.043	0.019	8.065	0.063	0.063	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.835	-0.904	8.691	-0.204	-0.204	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.009	-0.005	5.808	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.033	0.008	4.082	-0.232	-0.137	-0.001	-0.012	-0.082	0.000
230	A	230	LEU	0	-0.057	-0.034	4.361	-1.058	-0.993	-0.001	-0.018	-0.047	0.000
231	A	231	ALA	0	0.043	0.046	6.725	-0.257	-0.257	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.015	-0.014	2.435	-0.931	-0.765	2.816	-0.565	-2.417	0.002
233	A	233	ARG	1	0.809	0.890	3.381	0.432	1.035	0.018	-0.114	-0.507	0.000
234	A	234	ASP	-1	-0.836	-0.902	5.025	-0.490	-0.460	-0.001	-0.001	-0.027	0.000
235	A	235	ILE	0	-0.080	-0.036	5.996	0.154	0.154	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.090	-0.042	5.995	0.213	0.213	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.023	-0.023	2.322	-1.443	0.362	1.263	-0.588	-2.480	-0.002
238	A	238	THR	0	-0.002	-0.018	1.993	-7.767	-5.039	4.394	-3.489	-3.634	-0.016
239	A	239	GLY	0	-0.012	-0.002	3.065	4.780	4.261	0.318	1.045	-0.844	-0.003
240	A	240	ALA	0	-0.007	-0.002	2.581	-3.700	-1.811	1.156	-1.471	-1.573	-0.016
241	A	241	VAL	0	0.027	0.025	2.545	-0.299	-0.573	3.477	-0.735	-2.469	0.002
242	A	242	ILE	0	-0.048	-0.006	4.949	-0.278	-0.280	-0.001	-0.006	0.010	0.000
243	A	243	MET	0	-0.007	0.012	8.532	0.059	0.059	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.806	-0.903	10.746	0.125	0.125	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.037	-0.010	13.732	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.029	-0.006	16.531	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.001	-0.007	19.948	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.846	0.916	22.715	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.001	0.017	25.906	0.003	0.003	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.010	-0.006	29.103	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.058	0.021	29.136	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.056	-0.056	28.728	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.030	-0.003	23.179	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.021	0.014	25.869	0.005	0.005	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.035	-0.025	27.925	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.825	-0.907	26.245	0.076	0.076	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.037	-0.016	21.444	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.885	0.942	24.646	-0.079	-0.079	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.014	0.015	24.087	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	TRP	0	-0.004	-0.020	26.994	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.926	0.954	26.747	-0.069	-0.069	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.761	-0.850	27.196	0.068	0.068	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.091	-0.054	23.210	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.017	-0.035	23.016	0.008	0.008	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.009	0.000	24.273	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.019	-0.015	27.563	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.036	-0.002	24.807	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.774	-0.882	26.763	0.036	0.036	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.045	0.003	24.141	0.004	0.004	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.013	0.017	23.432	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.813	0.894	22.167	-0.049	-0.049	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.024	0.021	21.221	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.761	-0.866	19.133	0.054	0.054	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.899	-0.943	18.221	0.033	0.033	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.808	-0.892	18.193	0.071	0.071	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.014	0.009	15.053	0.023	0.023	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.953	0.989	13.598	0.008	0.008	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.042	-0.026	13.956	-0.028	-0.028	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.031	0.015	12.727	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.027	0.016	8.203	0.128	0.128	0.000	0.000	0.000	0.000
281	A	281	ALA	0	-0.013	-0.004	9.134	0.022	0.022	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.000	0.005	10.458	-0.025	-0.025	0.000	0.000	0.000	0.000
283	A	283	SER	0	0.001	-0.019	6.624	0.079	0.079	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.816	0.879	5.573	1.531	1.531	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.069	-0.018	6.403	-0.167	-0.167	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.007	0.001	8.070	-0.152	-0.152	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.023	0.001	3.200	-1.413	-0.628	0.895	-0.401	-1.278	0.002
288	A	288	GLY	0	0.052	0.044	2.740	-4.519	-3.122	1.149	-0.932	-1.615	-0.009
289	A	289	GLY	0	0.006	0.009	2.709	0.885	2.363	2.733	-1.415	-2.797	-0.018

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