FMO DATABASE

FMODB ID: G51R1

Calculation Name: 2HK8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HK8

Chain ID: A

ChEMBL ID:

UniProt ID: O67049

Base Structure: X-ray

Registration Date: 2023-09-24

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3605083.318618
FMO2-HF: Nuclear repulsion	3503241.060589
FMO2-HF: Total energy	-101842.258028
FMO2-MP2: Total energy	-102147.324511

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.
-3.607	0.762	0.927	-1.107	-4.189	-0.004

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 : -0.019 / q_NPA : -0.020

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	ASN	0	0.021	0.015	3.812	-1.540	-0.394	0.036	-0.085	-1.097	0.002
4	A	4	ALA	0	0.013	-0.001	6.342	0.461	0.461	0.000	0.000	0.000	0.000
5	A	5	GLN	0	0.013	0.008	8.449	0.000	0.000	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.079	-0.031	3.981	-0.547	-0.032	0.077	-0.128	-0.464	0.000
7	A	7	GLN	0	0.014	0.014	6.386	-0.421	-0.397	-0.001	0.000	-0.023	0.000
8	A	8	LEU	0	0.018	-0.001	7.283	0.236	0.236	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.028	-0.009	8.945	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.062	0.012	10.317	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.067	0.000	12.537	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.030	0.024	15.791	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.020	-0.023	18.710	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.032	0.009	21.584	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.014	-0.005	23.117	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.033	-0.015	17.843	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.850	0.909	17.957	-0.160	-0.160	0.000	0.000	0.000	0.000
18	A	18	HIS	0	-0.038	-0.017	18.119	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.004	0.011	16.390	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.077	0.027	15.890	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.001	-0.007	14.425	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.007	0.000	10.295	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.011	0.027	9.541	-0.060	-0.060	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.075	0.034	10.287	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.004	-0.006	10.677	-0.048	-0.048	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.001	-0.018	5.403	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.020	0.008	6.205	-0.206	-0.206	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.014	-0.010	8.616	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.009	-0.002	4.738	-0.137	-0.026	-0.001	-0.004	-0.106	0.000
30	A	30	ARG	1	0.941	0.970	5.131	0.681	0.681	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.034	-0.023	6.082	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.001	-0.004	9.502	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.007	0.016	6.472	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.048	-0.017	6.702	-0.063	-0.063	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.022	0.021	3.776	0.487	1.512	0.097	-0.323	-0.799	-0.002
36	A	36	ALA	0	-0.014	-0.023	4.162	-0.710	-0.367	0.034	-0.091	-0.286	0.000
37	A	37	VAL	0	0.026	0.022	2.414	-1.258	-0.105	0.686	-0.469	-1.370	-0.004
38	A	38	TYR	0	-0.013	-0.042	4.850	0.077	0.129	-0.001	-0.007	-0.044	0.000
39	A	39	LEU	0	0.004	-0.002	7.528	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	0.012	10.281	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.001	-0.011	12.125	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.751	-0.885	16.548	0.107	0.107	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.004	0.009	19.081	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.002	-0.014	22.409	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.009	-0.011	26.117	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.855	-0.925	28.286	0.069	0.069	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.907	-0.934	25.795	0.120	0.120	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.021	0.030	23.985	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.001	0.985	24.780	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.888	0.936	25.312	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.016	0.011	20.821	0.009	0.009	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.019	-0.011	20.885	0.014	0.014	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.809	-0.908	21.942	0.100	0.100	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.005	0.008	20.732	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.001	-0.008	16.148	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.869	0.943	18.142	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.023	-0.010	20.373	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.046	-0.043	15.314	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.850	0.939	15.662	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.008	0.009	13.221	0.029	0.029	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.926	0.961	12.140	-0.255	-0.255	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.027	0.008	13.940	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.034	-0.010	14.077	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.037	0.033	15.915	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.015	-0.012	17.872	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.023	-0.023	20.143	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.006	0.026	22.720	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.002	-0.005	24.509	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.058	0.001	23.172	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.822	0.909	23.808	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.847	-0.914	26.720	0.036	0.036	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.910	-0.971	28.627	0.071	0.071	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.012	0.006	22.939	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.015	-0.003	27.317	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.035	-0.023	29.431	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.028	-0.008	26.739	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.036	-0.005	24.208	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.809	-0.875	27.009	0.060	0.060	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.005	-0.003	27.348	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.013	0.004	27.644	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.824	-0.878	26.764	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.810	-0.914	29.763	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.012	-0.017	29.637	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.021	0.000	28.104	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.784	0.878	30.147	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.915	-0.960	33.305	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.031	0.005	30.111	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.023	-0.014	32.842	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.024	-0.031	28.583	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.003	0.018	24.026	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.056	-0.016	22.282	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.006	0.010	18.795	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.023	0.009	19.280	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.869	0.944	18.156	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	95	PHE	0	-0.019	-0.007	17.161	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.871	-0.939	18.680	0.052	0.052	0.000	0.000	0.000	0.000
97	A	97	ASN	0	0.019	0.005	21.068	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.024	-0.009	22.024	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.834	0.920	23.590	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.001	-0.008	22.790	0.008	0.008	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.016	-0.003	22.868	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.012	0.007	22.895	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.003	-0.020	22.412	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.001	-0.030	24.509	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.042	0.000	20.937	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.770	-0.879	24.099	0.025	0.025	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.047	0.021	25.655	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.023	0.027	24.886	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	0.004	24.591	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.024	-0.015	25.277	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.031	0.020	28.467	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.843	0.918	23.026	0.036	0.036	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.061	-0.026	26.408	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.078	0.031	27.967	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.985	1.004	30.664	0.032	0.032	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.063	-0.029	29.113	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.077	-0.036	31.487	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.032	-0.018	34.755	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.017	0.011	35.814	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.837	-0.923	36.852	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.024	0.006	36.605	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.934	0.988	39.592	0.009	0.009	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.922	-0.981	42.272	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.773	0.905	41.260	0.011	0.011	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.020	0.018	43.547	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.033	-0.033	38.415	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.012	0.024	41.564	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.027	-0.014	36.591	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.027	0.003	37.795	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.022	0.004	36.624	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.015	0.006	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.052	-0.027	34.699	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.096	0.041	31.500	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.042	-0.024	29.677	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.014	-0.003	30.607	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.850	0.925	32.213	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.023	0.014	29.352	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.005	0.005	31.076	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.011	-0.006	32.970	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.003	0.006	32.706	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.001	-0.007	32.072	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.011	-0.011	34.147	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.022	0.016	37.223	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.847	0.934	33.554	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.896	-0.944	35.130	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.031	-0.030	38.482	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.011	0.030	40.228	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.852	0.923	42.082	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.009	-0.007	39.996	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.024	0.010	42.950	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.023	-0.011	39.363	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TRP	0	0.076	0.047	40.739	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.039	-0.051	39.633	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.943	0.980	38.770	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.060	-0.045	42.882	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.991	0.982	43.975	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.764	-0.855	44.421	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.938	0.962	36.818	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.034	0.014	41.803	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.029	0.010	43.103	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.942	0.967	42.579	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.014	0.008	37.392	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.004	0.010	41.417	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.060	-0.028	44.244	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.856	0.933	39.800	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.010	0.015	36.121	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.026	0.023	41.881	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.050	-0.017	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.858	-0.912	44.842	0.006	0.006	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.044	-0.024	45.315	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.006	0.003	45.724	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.030	-0.018	47.319	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.033	-0.017	47.405	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.046	0.016	43.820	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.767	-0.919	46.025	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.854	-0.904	48.969	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.019	-0.032	46.625	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ILE	0	0.019	0.032	44.280	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.865	-0.934	47.242	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.820	0.910	49.412	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.038	-0.006	43.445	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.047	0.022	43.615	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.011	-0.007	37.545	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.041	0.025	39.135	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.009	0.001	33.853	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.017	0.019	33.251	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.036	-0.047	32.181	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.074	-0.043	32.315	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	SER	0	0.021	-0.004	31.316	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.038	-0.015	32.236	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.037	0.012	33.713	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.065	-0.034	27.444	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.898	0.947	30.480	-0.044	-0.044	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.885	-0.942	32.820	0.025	0.025	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.902	-0.959	35.442	0.031	0.031	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.879	-0.916	34.494	0.032	0.032	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.010	0.006	37.934	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.897	-0.970	39.929	0.013	0.013	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.050	-0.032	36.734	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.006	-0.012	40.832	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASN	0	0.056	0.028	44.178	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.047	0.030	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.829	-0.892	44.334	0.006	0.006	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.070	-0.028	47.290	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.029	0.005	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.829	0.890	45.230	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.973	0.980	44.375	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.931	-0.971	43.889	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	HIS	0	0.003	0.030	41.990	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.033	-0.014	36.690	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.010	-0.016	36.688	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.012	-0.001	31.353	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.762	-0.860	31.831	0.018	0.018	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.021	0.007	28.151	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.044	-0.004	27.071	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.002	-0.009	22.951	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.923	0.983	25.176	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.782	-0.878	27.399	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.016	-0.019	30.816	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.896	0.927	33.316	-0.024	-0.024	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.005	0.020	35.858	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.001	-0.002	31.695	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.822	0.908	32.928	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.893	0.925	37.257	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.002	0.001	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.890	0.929	33.585	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.860	-0.907	39.005	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.757	0.881	42.135	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	GLY	0	-0.039	-0.028	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.029	0.006	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.860	0.925	36.846	0.014	0.014	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.002	0.004	32.851	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.004	-0.012	28.451	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.840	-0.918	26.358	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.050	0.006	26.531	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.056	-0.018	19.814	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.026	0.010	22.045	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	MET	0	-0.027	0.012	22.956	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.024	-0.011	19.173	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	LEU	0	0.034	0.025	16.986	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	TRP	0	0.050	0.012	18.692	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.041	-0.022	18.475	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.009	0.019	16.958	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.001	-0.008	16.262	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.805	-0.893	17.313	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.023	0.008	17.036	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	PHE	0	-0.012	-0.014	9.899	0.016	0.016	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.777	0.879	15.253	0.047	0.047	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.002	18.061	0.001	0.001	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.113	-0.067	12.997	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	ASN	0	0.017	-0.012	11.836	0.049	0.049	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.023	0.015	15.492	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.032	-0.019	14.775	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.869	-0.937	16.871	-0.057	-0.057	0.000	0.000	0.000	0.000
255	A	255	VAL	0	-0.025	-0.005	13.033	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.035	0.018	16.114	0.016	0.016	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.053	0.016	17.039	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	258	SER	0	0.036	0.011	18.142	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.047	-0.006	12.312	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.033	0.022	14.074	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.865	-0.938	15.095	-0.063	-0.063	0.000	0.000	0.000	0.000
262	A	262	ARG	1	0.915	0.950	15.276	0.171	0.171	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.094	-0.055	12.050	0.007	0.007	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.020	0.001	13.922	0.017	0.017	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.775	0.875	16.729	0.050	0.050	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.853	-0.886	16.647	0.000	0.000	0.000	0.000	0.000	0.000

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