FMO DATABASE

FMODB ID: VQ8Z1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4082935.321145
FMO2-HF: Nuclear repulsion	3972766.379128
FMO2-HF: Total energy	-110168.942017
FMO2-MP2: Total energy	-110493.420353

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.
-19.784	-3.614	9.994	-8.456	-17.706	-0.05

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 : -0.010

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	0.010	-0.017	3.399	-3.564	-0.761	0.074	-1.218	-1.659	0.000
4	A	4	GLY	0	0.023	-0.010	5.549	0.249	0.249	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.051	-0.015	8.866	0.080	0.080	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.028	0.026	11.948	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.015	-0.033	14.843	0.006	0.006	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.009	0.003	17.820	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.078	-0.034	17.278	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	TRP	0	-0.078	-0.061	16.167	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.878	-0.909	22.068	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	HIS	0	0.020	0.008	24.618	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.802	-0.881	27.072	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.006	-0.019	21.283	0.003	0.003	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.013	-0.013	25.682	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.027	0.038	25.509	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.931	0.965	25.066	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.072	0.032	20.409	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.003	0.010	21.730	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.011	-0.016	22.924	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.050	-0.056	19.178	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.016	0.016	18.245	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.835	-0.905	18.170	0.047	0.047	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.870	0.951	19.809	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.006	-0.014	13.917	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.029	0.023	15.057	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.844	0.910	16.020	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.097	-0.037	15.806	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.001	0.004	13.685	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.030	-0.016	9.634	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.808	-0.877	6.893	-0.761	-0.761	0.000	0.000	0.000	0.000
32	A	32	ILE	0	-0.034	-0.028	6.903	0.127	0.127	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	0.018	10.554	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.826	-0.895	12.198	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.004	-0.019	14.016	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.036	0.023	17.720	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.043	-0.007	20.427	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.027	-0.017	22.056	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.017	0.007	23.740	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.030	-0.019	20.160	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.054	-0.039	24.861	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.842	-0.918	27.876	0.035	0.035	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.084	-0.013	25.707	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.008	-0.023	29.447	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.809	-0.913	29.231	0.063	0.063	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.009	-0.001	29.145	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.817	-0.887	28.697	0.050	0.050	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.009	0.001	24.346	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.032	0.017	24.532	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.038	-0.025	25.373	0.005	0.005	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.017	-0.005	21.411	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.857	0.924	20.145	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.780	0.876	20.784	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.033	0.027	22.423	0.005	0.005	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.046	0.021	17.134	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.948	0.973	17.810	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.864	-0.920	19.062	0.105	0.105	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.075	-0.052	18.546	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.023	0.005	15.715	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.038	-0.008	12.925	0.011	0.011	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.016	-0.016	9.214	0.051	0.051	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.012	0.001	12.556	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.004	0.000	10.018	0.055	0.055	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.006	-0.005	13.209	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.062	0.057	15.907	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.009	-0.026	17.582	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.023	0.014	20.857	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.042	-0.005	23.104	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.047	0.023	26.322	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	1.012	0.996	29.685	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.002	-0.006	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.893	0.959	30.877	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.012	-0.003	28.463	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.028	0.002	25.353	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.079	0.056	28.359	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.022	0.002	30.209	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.861	-0.928	33.567	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.875	-0.939	36.802	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.030	0.002	36.762	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.007	0.007	37.153	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	-0.005	33.374	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.885	0.940	32.534	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.020	-0.001	32.608	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.018	-0.013	33.984	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.010	-0.003	30.320	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.889	0.955	29.115	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.006	0.007	29.516	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.061	-0.037	25.651	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	PHE	0	0.046	0.019	22.000	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.858	-0.919	25.414	0.039	0.039	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.838	0.934	26.925	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.015	-0.018	22.803	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.009	0.001	21.356	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.002	-0.007	22.581	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.037	-0.037	24.583	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.016	0.007	18.366	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.065	0.041	19.803	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.787	0.891	21.012	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.053	-0.030	19.564	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.891	-0.926	17.296	0.234	0.234	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.030	0.009	14.734	0.030	0.030	0.000	0.000	0.000	0.000
102	A	102	HIS	1	0.832	0.882	12.904	-0.241	-0.241	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.010	0.017	9.964	0.026	0.026	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.010	0.008	12.994	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.043	0.018	14.420	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.059	0.035	15.408	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.022	0.025	17.739	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.052	-0.041	18.095	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.020	0.013	21.132	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.026	-0.013	23.995	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.011	-0.019	25.933	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	TRP	0	0.047	0.056	25.249	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.102	-0.071	27.322	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.056	0.025	27.559	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.928	-0.942	31.255	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.045	-0.003	28.691	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.111	-0.058	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.066	-0.035	37.431	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.011	-0.015	37.052	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.030	0.017	32.127	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.798	-0.897	34.491	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.814	0.899	26.651	0.022	0.022	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.018	0.005	30.973	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.028	0.012	32.436	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.848	-0.919	29.678	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.073	-0.061	25.019	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.000	-0.003	28.387	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.815	0.903	30.600	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.033	0.020	27.007	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.013	-0.007	25.525	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.958	-0.976	26.843	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.005	-0.006	28.576	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.028	-0.029	21.806	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.045	-0.023	24.759	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.040	0.018	26.274	0.004	0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.037	-0.017	23.633	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.004	0.007	22.505	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.774	-0.876	22.605	0.036	0.036	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.037	0.027	24.601	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.003	-0.011	20.069	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.036	-0.018	20.027	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.911	-0.944	21.113	0.079	0.079	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.095	-0.041	21.307	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.022	-0.012	18.081	0.019	0.019	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.081	-0.035	16.116	0.034	0.034	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.001	-0.001	13.210	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.012	-0.004	15.325	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.055	-0.029	12.749	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.035	0.002	14.842	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.890	-0.967	15.051	0.028	0.028	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.033	0.006	15.959	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.036	-0.017	17.350	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.001	-0.015	20.042	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.865	0.877	22.413	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.099	-0.047	25.790	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.904	-0.953	22.368	0.038	0.038	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.038	0.006	23.636	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.039	0.038	25.512	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.041	-0.017	25.449	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.004	0.008	20.638	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.077	-0.070	21.596	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.010	-0.002	19.243	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.024	0.004	14.853	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.002	-0.007	16.660	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.772	-0.872	19.338	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.023	0.009	18.046	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.027	-0.028	15.897	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.053	-0.017	18.385	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	PHE	0	0.062	0.032	20.991	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.002	-0.013	17.205	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.876	0.934	19.115	0.121	0.121	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.838	-0.886	22.169	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.079	-0.026	22.422	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.004	0.020	23.450	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.800	0.887	21.903	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.025	-0.001	18.841	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.065	-0.034	16.619	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.009	0.019	17.224	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.855	0.924	12.759	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.030	0.021	13.537	0.021	0.021	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.060	-0.010	11.456	-0.043	-0.043	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.016	0.004	10.653	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.772	-0.894	11.080	0.183	0.183	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.022	-0.017	10.382	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.059	-0.024	13.163	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.044	0.029	16.326	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.011	-0.002	10.691	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.029	-0.027	16.460	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.095	-0.039	18.058	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.743	-0.838	20.237	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.856	-0.909	15.785	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.952	-0.954	18.983	-0.065	-0.065	0.000	0.000	0.000	0.000
193	A	193	SER	0	0.034	0.007	15.739	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.003	-0.006	11.828	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.026	-0.002	10.677	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.836	-0.907	11.757	-0.269	-0.269	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.002	0.026	13.502	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.001	-0.021	7.192	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.827	0.883	10.358	0.305	0.305	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.089	-0.043	11.816	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.037	-0.018	11.010	0.016	0.016	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.047	0.019	10.511	0.020	0.020	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.035	-0.036	10.046	-0.058	-0.058	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.021	-0.005	11.846	0.049	0.049	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.026	0.009	6.970	0.078	0.078	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.009	-0.008	9.011	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.065	-0.066	7.850	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.033	0.006	6.027	0.119	0.119	0.000	0.000	0.000	0.000
209	A	209	HIS	1	0.863	0.934	8.065	-0.075	-0.075	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.006	-0.003	7.572	0.062	0.062	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.055	0.023	10.737	-0.069	-0.069	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.769	-0.878	13.915	0.192	0.192	0.000	0.000	0.000	0.000
213	A	213	SER	0	0.043	0.015	16.238	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.070	-0.028	18.895	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.911	0.954	16.908	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.895	0.944	18.454	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.031	0.013	14.714	0.019	0.019	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.030	0.001	10.584	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.032	0.028	12.917	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.803	0.893	14.497	-0.120	-0.120	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.096	-0.068	16.691	-0.027	-0.027	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.953	0.980	17.245	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	223	MET	0	0.012	0.046	12.924	-0.038	-0.038	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.038	0.030	13.177	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	TRP	0	-0.023	-0.042	8.976	0.014	0.014	0.000	0.000	0.000	0.000
226	A	226	HIS	0	0.040	0.021	8.494	0.054	0.054	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.860	-0.928	8.922	-0.203	-0.203	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.012	-0.004	6.227	-0.107	-0.107	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.029	0.001	4.376	-0.207	-0.133	-0.001	-0.007	-0.065	0.000
230	A	230	LEU	0	-0.042	-0.031	4.433	-0.949	-0.887	-0.001	-0.013	-0.048	0.000
231	A	231	ALA	0	0.043	0.049	7.003	-0.188	-0.188	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.016	-0.014	2.525	-1.292	-0.559	1.565	-0.420	-1.878	0.001
233	A	233	ARG	1	0.815	0.889	3.319	0.041	0.648	0.018	-0.105	-0.519	0.000
234	A	234	ASP	-1	-0.843	-0.900	4.838	-0.449	-0.416	-0.001	-0.003	-0.029	0.000
235	A	235	ILE	0	-0.097	-0.043	5.967	0.175	0.175	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.093	-0.041	5.953	0.142	0.142	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.014	-0.018	2.390	-1.649	0.132	1.167	-0.553	-2.395	-0.002
238	A	238	THR	0	-0.028	-0.026	2.303	-6.264	-3.205	1.520	-2.002	-2.577	-0.014
239	A	239	GLY	0	-0.007	0.010	3.140	3.052	3.764	0.246	-0.154	-0.805	-0.004
240	A	240	ALA	0	-0.027	-0.019	2.478	-4.830	-2.569	1.741	-1.937	-2.064	-0.022
241	A	241	VAL	0	0.045	0.035	2.655	-0.360	-0.176	2.550	-0.614	-2.120	0.001
242	A	242	ILE	0	-0.056	-0.004	4.966	-0.163	-0.175	-0.001	-0.006	0.019	0.000
243	A	243	MET	0	-0.045	-0.004	8.498	0.095	0.095	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.821	-0.925	10.803	0.018	0.018	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.042	-0.014	13.974	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	PHE	0	0.038	0.007	16.751	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.015	20.125	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.837	0.900	22.756	-0.044	-0.044	0.000	0.000	0.000	0.000
249	A	249	THR	0	-0.011	0.014	25.712	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	GLY	0	0.011	-0.006	28.858	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.024	29.160	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.039	-0.057	28.597	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.014	0.013	23.211	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.035	0.025	26.146	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.014	-0.005	27.776	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.841	-0.917	26.458	0.028	0.028	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.087	-0.050	21.682	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.878	0.944	24.835	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.013	0.010	24.055	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	TRP	0	0.005	-0.021	26.920	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.944	0.971	26.333	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.763	-0.866	27.562	0.043	0.043	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.086	-0.051	23.208	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	SER	0	-0.025	-0.028	23.571	0.005	0.005	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.020	-0.002	24.611	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.023	-0.018	27.612	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.032	0.001	24.896	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.769	-0.874	26.938	0.031	0.031	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.039	-0.016	24.186	0.003	0.003	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.020	0.015	23.608	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.808	0.904	22.480	-0.048	-0.048	0.000	0.000	0.000	0.000
272	A	272	MET	0	0.025	0.024	21.313	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.796	-0.897	19.215	0.045	0.045	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.917	-0.943	18.277	0.044	0.044	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.797	-0.888	18.258	0.071	0.071	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.018	0.017	15.085	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.974	0.986	13.756	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	278	ASN	0	-0.026	-0.019	14.134	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.036	0.017	12.687	0.021	0.021	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.023	0.017	8.249	0.110	0.110	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.001	-0.002	9.287	0.043	0.043	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.010	0.001	10.805	0.018	0.018	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.004	-0.031	6.724	0.074	0.074	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.828	0.902	5.939	1.109	1.109	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.062	-0.017	6.800	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.009	0.003	8.530	-0.107	-0.107	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	-0.003	3.712	-0.978	-0.354	0.128	-0.148	-0.604	0.000
288	A	288	GLY	0	0.037	0.043	3.044	-3.158	-1.721	0.439	-0.722	-1.154	-0.006
289	A	289	GLY	0	0.009	0.015	3.042	0.039	1.851	0.550	-0.554	-1.808	-0.004

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