FMO DATABASE

FMODB ID: KG323

Calculation Name: 1AKO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AKO

Chain ID: A

ChEMBL ID:

UniProt ID: P09030

Base Structure: X-ray

Registration Date: 2023-09-21

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3999544.507938
FMO2-HF: Nuclear repulsion	3890371.212905
FMO2-HF: Total energy	-109173.295033
FMO2-MP2: Total energy	-109490.622054

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.
-20.517	-13.505	17.527	-9.955	-14.58	-0.071

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 : -0.005 / q_NPA : 0.006

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	PHE	0	0.023	-0.003	2.582	-2.829	0.475	3.093	-1.964	-4.433	-0.003
4	A	4	VAL	0	0.017	-0.005	5.145	-0.010	0.008	-0.001	-0.003	-0.013	0.000
5	A	5	SER	0	0.035	0.022	8.880	0.257	0.257	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.019	-0.018	11.821	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.002	-0.005	15.210	0.034	0.034	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.020	0.033	18.116	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.012	0.006	19.878	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.029	0.019	23.141	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.038	0.018	18.688	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.912	0.950	21.905	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.078	-0.023	24.695	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.781	0.884	22.163	0.104	0.104	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.057	0.036	20.898	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.082	0.027	20.150	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.014	-0.004	19.244	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	-0.002	14.158	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.896	-0.957	15.608	-0.202	-0.202	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.033	0.017	16.457	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.037	-0.022	11.882	-0.056	-0.056	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.004	0.001	11.968	-0.123	-0.123	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.965	-0.974	12.240	-0.320	-0.320	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.747	0.849	13.611	0.401	0.401	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.055	-0.043	9.296	-0.217	-0.217	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.047	-0.014	8.262	-0.249	-0.249	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.014	0.029	6.009	-0.207	-0.207	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.777	-0.874	2.297	-6.085	-4.205	4.604	-3.052	-3.432	-0.030
29	A	29	VAL	0	0.001	0.000	3.370	0.211	0.908	0.177	-0.137	-0.736	0.000
30	A	30	ILE	0	0.014	0.004	5.632	-0.521	-0.521	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.002	0.008	8.973	0.183	0.183	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.012	-0.008	11.328	-0.100	-0.100	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.032	-0.049	13.865	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.779	-0.855	18.093	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.017	0.000	18.956	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.802	0.905	21.619	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.030	-0.007	22.872	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.038	-0.024	24.979	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.727	-0.862	24.397	0.042	0.042	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.872	-0.936	25.225	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.110	-0.057	27.286	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.042	0.011	17.747	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.011	0.013	20.473	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.006	-0.006	18.996	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.908	-0.952	19.809	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.878	-0.952	20.804	-0.063	-0.063	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.025	-0.018	14.926	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.032	0.021	15.805	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.879	0.936	17.026	0.071	0.071	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.034	-0.021	14.856	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.021	0.007	13.546	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	52	TYR	0	-0.093	-0.060	8.107	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.031	-0.008	9.600	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.022	-0.027	11.911	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.022	0.018	14.149	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.021	-0.017	15.803	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.015	-0.019	18.512	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.027	0.010	21.605	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.019	0.025	24.165	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.967	0.972	27.475	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.020	-0.006	28.793	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.042	-0.026	28.119	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.065	-0.054	24.587	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.037	0.032	22.270	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.029	-0.014	17.052	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.001	-0.020	15.900	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.019	-0.004	8.900	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.002	0.005	10.712	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.010	-0.034	6.545	0.099	0.099	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.845	0.917	5.506	0.879	0.879	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.920	-0.950	3.925	-0.551	-0.391	0.001	-0.024	-0.136	0.000
72	A	72	THR	0	-0.010	0.003	6.539	0.189	0.189	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.028	-0.016	7.916	-0.036	-0.036	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.016	-0.005	8.641	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.008	0.002	10.782	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.005	-0.015	11.685	0.095	0.095	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.832	0.921	13.959	-0.236	-0.236	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.894	0.931	16.694	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.016	-0.001	19.370	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.009	0.002	17.619	0.029	0.029	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.026	-0.032	20.128	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.003	0.008	23.206	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.797	-0.877	22.442	0.122	0.122	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.822	-0.904	25.644	0.063	0.063	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.794	-0.903	26.318	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.823	-0.867	26.624	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.010	0.000	24.142	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.002	-0.005	22.110	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.781	0.875	21.829	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.765	0.858	21.170	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.032	0.035	17.437	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.051	-0.001	13.459	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.029	0.003	13.069	0.041	0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.004	-0.007	9.835	-0.085	-0.085	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.871	-0.911	8.584	0.608	0.608	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.010	-0.007	2.655	-0.993	-0.344	0.696	-0.233	-1.112	-0.001
97	A	97	PRO	0	0.049	0.029	5.016	-0.090	0.031	-0.001	-0.017	-0.102	0.000
98	A	98	SER	0	0.008	-0.007	3.368	-1.946	-1.253	0.026	-0.311	-0.408	-0.002
99	A	99	LEU	0	-0.021	-0.010	5.156	0.114	0.139	-0.001	0.000	-0.023	0.000
100	A	100	LEU	0	-0.037	-0.027	8.379	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.004	0.008	8.652	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.030	-0.026	6.929	-0.140	-0.140	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.015	-0.009	4.460	-0.194	0.100	0.006	-0.056	-0.244	0.000
104	A	104	THR	0	0.013	0.019	6.659	0.047	0.047	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.026	-0.014	5.770	0.131	0.201	-0.001	-0.003	-0.065	0.000
106	A	106	ILE	0	0.002	-0.003	9.004	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.005	0.006	11.981	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.027	0.015	13.487	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.056	-0.064	17.035	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.034	0.027	17.186	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.014	-0.007	22.105	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	GLN	0	0.026	-0.003	25.865	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.017	0.018	27.402	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.832	-0.903	30.333	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.021	-0.059	32.679	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.820	0.881	35.335	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.888	-0.918	36.313	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.034	0.030	35.467	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.008	-0.025	36.674	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.010	0.001	34.058	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.806	0.879	31.898	0.012	0.012	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.032	0.027	30.984	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.010	0.002	31.579	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.033	0.023	29.728	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.734	0.846	25.783	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.030	0.015	26.984	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	0.000	28.082	0.006	0.006	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.005	0.001	20.531	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.008	-0.032	21.718	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.034	-0.006	23.945	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.039	-0.028	23.802	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.017	0.015	17.385	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.048	-0.037	20.807	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.020	0.000	22.903	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.043	0.030	16.194	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.017	-0.021	16.214	0.022	0.022	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.901	-0.937	19.604	0.117	0.117	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.069	-0.036	22.729	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.904	-0.940	19.020	0.196	0.196	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.039	-0.009	14.006	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.831	0.898	16.805	-0.261	-0.261	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.927	0.976	16.300	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.895	-0.956	15.860	0.230	0.230	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.026	-0.009	12.831	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.029	0.028	8.277	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.006	0.002	9.635	0.136	0.136	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.001	0.002	6.505	-0.142	-0.142	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.018	0.004	9.334	0.041	0.041	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.025	0.000	8.119	-0.185	-0.185	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.057	0.013	12.288	0.057	0.057	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.797	-0.894	15.128	-0.114	-0.114	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.027	0.017	14.976	0.013	0.013	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.032	-0.004	20.070	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.004	0.010	22.521	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.011	-0.008	22.350	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.018	-0.005	20.367	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.000	-0.007	23.649	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.754	-0.898	26.079	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.026	0.000	25.556	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.757	-0.827	22.504	-0.153	-0.153	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.033	-0.021	24.942	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.094	0.050	27.983	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.055	-0.023	29.484	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.059	0.035	31.976	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.736	-0.865	34.875	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.937	-0.966	36.748	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.032	-0.014	35.263	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.863	0.918	32.699	0.055	0.055	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.889	0.932	34.869	0.049	0.049	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.885	0.937	37.910	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	TRP	0	0.042	0.030	29.858	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.041	0.024	33.818	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.901	0.951	36.786	0.031	0.031	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.069	-0.057	38.665	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.037	0.029	36.943	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.864	0.947	31.211	0.044	0.044	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.044	0.002	29.843	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.068	-0.058	27.227	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.002	0.005	27.058	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.040	-0.012	29.308	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.002	-0.013	30.893	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.686	-0.812	31.633	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.719	-0.848	27.736	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.797	0.887	26.884	0.047	0.047	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.902	-0.941	27.225	0.022	0.022	0.000	0.000	0.000	0.000
186	A	186	TRP	0	-0.065	-0.045	26.080	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.013	0.024	20.613	0.014	0.014	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.865	-0.934	22.842	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.874	0.945	24.368	-0.048	-0.048	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.012	0.020	18.618	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	MET	0	-0.021	-0.018	18.739	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.013	-0.030	20.288	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	TRP	0	-0.028	-0.002	15.593	0.008	0.008	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.039	-0.037	18.597	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.061	-0.019	14.404	0.039	0.039	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.027	0.014	14.077	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.770	-0.868	13.973	-0.199	-0.199	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.008	-0.020	9.804	-0.078	-0.078	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.034	0.021	12.989	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.806	0.863	15.216	0.179	0.179	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.008	-0.009	14.383	0.038	0.038	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.004	0.002	13.699	0.011	0.011	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.070	-0.025	15.850	0.022	0.022	0.000	0.000	0.000	0.000
204	A	204	PRO	0	0.038	0.022	19.175	0.026	0.026	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.026	-0.027	21.908	0.016	0.016	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.019	0.004	21.083	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.002	0.013	23.803	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.820	-0.900	25.027	-0.180	-0.180	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.827	0.921	20.784	0.220	0.220	0.000	0.000	0.000	0.000
210	A	210	PHE	0	-0.028	-0.003	22.166	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.037	-0.032	18.766	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.042	-0.022	20.608	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.029	0.011	22.239	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.758	-0.831	26.644	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.021	-0.036	26.512	0.004	0.004	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.847	0.909	31.167	0.061	0.061	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.076	-0.063	33.284	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.944	0.971	32.284	0.072	0.072	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.037	0.018	30.167	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	PHE	0	-0.030	-0.022	23.930	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.883	-0.936	28.412	-0.114	-0.114	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.826	-0.889	31.447	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.041	-0.026	26.329	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.767	0.869	28.509	0.085	0.085	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.018	0.005	26.375	0.005	0.005	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.056	-0.026	25.402	0.009	0.009	0.000	0.000	0.000	0.000
227	A	227	ARG	1	0.770	0.865	17.467	0.178	0.178	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.021	0.002	20.898	0.017	0.017	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.800	-0.834	16.344	-0.124	-0.124	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.040	-0.028	15.257	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.010	-0.007	8.565	0.041	0.041	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.003	0.018	11.991	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.025	0.009	9.610	0.119	0.119	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.029	-0.005	11.293	-0.059	-0.059	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.019	-0.022	11.833	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.014	0.011	11.533	-0.056	-0.056	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.028	-0.009	4.959	0.074	0.074	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.005	-0.015	8.333	-0.298	-0.298	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.895	-0.933	10.912	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.084	-0.032	6.625	0.076	0.076	0.000	0.000	0.000	0.000
241	A	241	CYS	0	-0.049	-0.017	6.524	-0.464	-0.464	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.024	-0.014	5.824	0.218	0.218	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.791	-0.860	7.838	-1.594	-1.594	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.000	-0.011	8.775	-0.241	-0.241	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.002	0.003	11.421	0.088	0.088	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.001	-0.002	14.055	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.775	-0.863	15.494	-0.451	-0.451	0.000	0.000	0.000	0.000
248	A	248	TYR	0	0.026	-0.023	17.416	0.036	0.036	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.865	-0.883	19.681	-0.292	-0.292	0.000	0.000	0.000	0.000
250	A	250	ILE	0	0.036	0.004	15.913	0.031	0.031	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.782	0.887	20.069	0.184	0.184	0.000	0.000	0.000	0.000
252	A	252	SER	0	-0.032	-0.029	22.239	0.029	0.029	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.074	-0.004	21.364	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.806	-0.897	24.997	-0.097	-0.097	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.822	0.901	26.194	0.080	0.080	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.028	0.048	24.140	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	SER	0	-0.028	-0.024	21.421	0.022	0.022	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.827	-0.902	23.625	-0.101	-0.101	0.000	0.000	0.000	0.000
259	A	259	HIS	1	0.838	0.894	19.743	0.108	0.108	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.009	0.009	19.021	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.025	0.003	13.914	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.010	-0.013	12.898	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	263	TRP	0	-0.013	-0.026	8.791	0.176	0.176	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.012	0.005	7.955	0.228	0.228	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.002	-0.018	3.337	-1.350	-0.968	0.010	-0.149	-0.244	0.000
266	A	266	PHE	0	0.001	0.002	3.083	0.631	2.198	0.051	-0.495	-1.123	0.000
267	A	267	ARG	1	0.961	0.979	1.878	-5.179	-8.124	8.867	-3.473	-2.449	-0.035
268	A	268	ARG	1	1.001	1.010	4.269	-0.212	-0.115	0.000	-0.038	-0.060	0.000

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