FMO DATABASE

FMODB ID: JLK39

Calculation Name: 1O0X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O0X

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1I7

Base Structure: X-ray

Registration Date: 2023-06-26

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3278646.906046
FMO2-HF: Nuclear repulsion	3182737.773454
FMO2-HF: Total energy	-95909.132591
FMO2-MP2: Total energy	-96190.121808

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:6:MET)

Summations of interaction energy for fragment #1(A:6: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.
-22.883	-16.007	6.474	-5.305	-8.045	-0.045

Interaction energy analysis for fragmet #1(A:6:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : 0.004

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	8	ARG	1	0.734	0.813	2.497	0.754	4.396	2.220	-1.694	-4.168	0.005
4	A	9	ILE	0	-0.021	-0.002	4.910	-1.472	-1.342	0.004	-0.029	-0.105	0.000
5	A	10	LYS	1	0.730	0.881	6.589	0.602	0.602	0.000	0.000	0.000	0.000
6	A	11	THR	0	0.001	-0.023	10.203	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.034	-0.007	13.029	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.000	-0.016	15.909	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.770	-0.858	8.956	0.681	0.681	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.049	0.021	13.198	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.823	-0.873	15.001	0.034	0.034	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.768	0.878	14.766	-0.142	-0.142	0.000	0.000	0.000	0.000
13	A	18	MET	0	0.018	0.025	11.059	0.017	0.017	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.823	0.905	15.186	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	20	LYS	1	0.837	0.930	18.743	0.092	0.092	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.013	-0.018	16.512	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.072	0.028	18.077	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.942	0.975	19.292	0.106	0.106	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.036	-0.028	22.015	0.009	0.009	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.024	0.018	19.158	0.014	0.014	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.037	0.027	22.468	0.004	0.004	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.093	-0.046	24.701	0.015	0.015	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.015	0.002	25.293	0.009	0.009	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.069	0.033	23.476	0.014	0.014	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.847	0.936	27.376	0.136	0.136	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.845	-0.902	30.224	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	32	VAL	0	0.015	0.002	29.184	0.010	0.010	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.996	1.007	32.099	0.138	0.138	0.000	0.000	0.000	0.000
29	A	34	LYS	1	0.789	0.879	34.077	0.117	0.117	0.000	0.000	0.000	0.000
30	A	35	VAL	0	-0.042	-0.022	34.373	0.008	0.008	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.007	0.012	31.817	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	37	VAL	0	0.010	0.007	36.396	0.004	0.004	0.000	0.000	0.000	0.000
33	A	38	PRO	0	0.039	0.002	40.212	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.022	0.000	42.468	0.005	0.005	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.785	0.904	38.379	0.121	0.121	0.000	0.000	0.000	0.000
36	A	41	THR	0	0.003	-0.022	36.942	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.074	0.038	31.698	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	43	TRP	0	0.032	0.023	31.749	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.809	-0.866	33.293	-0.135	-0.135	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.024	0.017	28.976	0.004	0.004	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.687	-0.832	27.120	-0.264	-0.264	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.070	-0.046	29.294	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.027	-0.001	31.322	0.005	0.005	0.000	0.000	0.000	0.000
44	A	49	VAL	0	0.009	0.015	24.983	0.006	0.006	0.000	0.000	0.000	0.000
45	A	50	LEU	0	-0.040	-0.016	26.323	0.001	0.001	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.875	-0.925	28.083	-0.108	-0.108	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.034	-0.013	26.770	0.013	0.013	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.015	-0.001	22.119	0.015	0.015	0.000	0.000	0.000	0.000
49	A	54	LYS	1	1.000	1.005	25.582	0.126	0.126	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.860	0.920	27.809	0.128	0.128	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.024	0.001	25.730	0.017	0.017	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.824	0.905	25.340	0.082	0.082	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.025	0.002	19.766	0.010	0.010	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.933	0.973	18.014	0.259	0.259	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.049	0.026	19.720	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.049	-0.031	15.277	0.011	0.011	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.075	0.041	17.052	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.779	0.904	19.043	0.246	0.246	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.026	0.001	20.145	0.032	0.032	0.000	0.000	0.000	0.000
60	A	65	TYR	0	-0.064	-0.029	12.088	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.054	0.025	16.640	0.014	0.014	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.007	0.001	18.005	0.039	0.039	0.000	0.000	0.000	0.000
63	A	68	TYR	0	0.014	0.000	20.595	0.058	0.058	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.862	0.917	22.319	0.317	0.317	0.000	0.000	0.000	0.000
65	A	70	TYR	0	-0.045	-0.015	24.158	0.033	0.033	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.052	-0.056	23.097	-0.030	-0.030	0.000	0.000	0.000	0.000
67	A	72	THR	0	-0.061	-0.037	22.583	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.014	0.029	23.117	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	74	VAL	0	-0.023	-0.030	25.238	0.010	0.010	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.007	0.009	26.423	0.005	0.005	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.029	-0.031	29.409	0.009	0.009	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.007	-0.019	33.070	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.784	-0.876	32.523	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.812	-0.878	29.486	-0.256	-0.256	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.005	-0.007	24.376	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.009	-0.007	21.297	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	HIS	0	0.031	-0.006	18.948	0.031	0.031	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.040	0.029	23.853	0.018	0.018	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.013	0.013	26.814	0.002	0.002	0.000	0.000	0.000	0.000
80	A	85	PRO	0	-0.048	-0.013	27.391	0.020	0.020	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.016	-0.021	30.312	0.013	0.013	0.000	0.000	0.000	0.000
82	A	87	LYS	1	0.911	0.948	33.623	0.149	0.149	0.000	0.000	0.000	0.000
83	A	88	GLU	-1	-0.839	-0.939	36.947	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	89	LYS	1	0.789	0.896	30.763	0.246	0.246	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.006	-0.007	36.473	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	PHE	0	0.006	0.011	33.574	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.804	0.859	39.235	0.159	0.159	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.818	-0.918	41.197	-0.114	-0.114	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.020	0.022	41.666	0.001	0.001	0.000	0.000	0.000	0.000
90	A	95	ASP	-1	-0.816	-0.876	37.180	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.010	0.018	32.681	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.014	-0.014	31.766	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	98	SER	0	0.067	0.039	27.085	0.011	0.011	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.086	-0.039	26.200	0.005	0.005	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.806	-0.907	20.939	-0.482	-0.482	0.000	0.000	0.000	0.000
96	A	101	VAL	0	-0.028	-0.017	21.398	0.021	0.021	0.000	0.000	0.000	0.000
97	A	102	GLY	0	0.159	0.097	17.439	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	103	ALA	0	-0.104	-0.047	17.309	0.045	0.045	0.000	0.000	0.000	0.000
99	A	104	VAL	0	-0.013	-0.010	13.893	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.008	-0.023	15.752	0.048	0.048	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.034	-0.027	15.547	0.025	0.025	0.000	0.000	0.000	0.000
102	A	107	GLY	0	0.007	0.009	12.827	0.057	0.057	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.050	-0.016	9.886	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	109	TYR	0	-0.003	-0.008	10.057	0.072	0.072	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.018	-0.012	12.898	0.037	0.037	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.777	-0.890	14.793	-0.723	-0.723	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.019	-0.011	16.759	0.025	0.025	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.055	0.043	20.062	0.008	0.008	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.056	-0.023	23.171	0.015	0.015	0.000	0.000	0.000	0.000
110	A	115	THR	0	0.021	0.003	26.768	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.092	-0.076	29.921	0.017	0.017	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.041	0.013	33.343	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.062	-0.014	36.823	0.006	0.006	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.009	0.014	39.201	0.004	0.004	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.876	-0.946	41.234	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.063	-0.038	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.786	-0.852	40.579	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	123	GLU	-1	-0.808	-0.917	40.533	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.830	0.923	34.992	0.152	0.152	0.000	0.000	0.000	0.000
120	A	125	GLY	0	0.063	0.020	36.418	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.781	0.859	35.780	0.098	0.098	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.897	-0.931	35.163	-0.137	-0.137	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.024	0.026	30.595	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.013	0.006	31.143	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	130	ARG	1	0.762	0.859	31.180	0.127	0.127	0.000	0.000	0.000	0.000
126	A	131	VAL	0	0.032	0.012	29.482	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	132	THR	0	0.005	-0.013	25.972	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.839	0.917	26.342	0.143	0.143	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.790	-0.890	27.359	-0.146	-0.146	0.000	0.000	0.000	0.000
130	A	135	VAL	0	-0.013	0.011	24.061	0.005	0.005	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.018	0.016	21.046	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.907	-0.955	23.388	-0.138	-0.138	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.764	0.847	25.248	0.178	0.178	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.045	0.023	20.438	0.012	0.012	0.000	0.000	0.000	0.000
135	A	140	ILE	0	-0.004	-0.020	20.444	0.007	0.007	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.807	0.900	21.639	0.145	0.145	0.000	0.000	0.000	0.000
137	A	142	MET	0	-0.063	-0.009	19.724	0.014	0.014	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.006	0.009	15.975	0.014	0.014	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.935	0.975	17.493	0.060	0.060	0.000	0.000	0.000	0.000
140	A	145	PRO	0	-0.021	-0.020	15.183	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.046	-0.017	15.012	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.007	0.009	16.222	0.006	0.006	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.848	0.911	12.875	0.096	0.096	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.037	0.009	10.322	0.014	0.014	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.018	0.023	13.762	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.801	-0.907	16.470	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.011	-0.009	16.045	0.019	0.019	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.013	-0.021	16.041	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	HIS	0	-0.057	-0.030	18.314	0.036	0.036	0.000	0.000	0.000	0.000
150	A	155	CYS	0	0.027	0.014	21.462	0.025	0.025	0.000	0.000	0.000	0.000
151	A	156	ILE	0	-0.026	0.000	18.821	0.020	0.020	0.000	0.000	0.000	0.000
152	A	157	GLN	0	-0.005	-0.015	22.449	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.847	-0.908	24.235	-0.147	-0.147	0.000	0.000	0.000	0.000
154	A	159	THR	0	0.009	0.003	26.110	0.021	0.021	0.000	0.000	0.000	0.000
155	A	160	VAL	0	-0.021	0.003	25.834	0.011	0.011	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.766	-0.874	26.715	-0.225	-0.225	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.095	-0.056	29.991	0.015	0.015	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.037	-0.013	32.115	0.013	0.013	0.000	0.000	0.000	0.000
159	A	164	GLY	0	0.007	0.007	33.478	0.002	0.002	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.039	0.001	30.478	0.001	0.001	0.000	0.000	0.000	0.000
161	A	166	ASN	0	-0.023	-0.026	28.183	0.000	0.000	0.000	0.000	0.000	0.000
162	A	167	VAL	0	-0.025	-0.007	22.867	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	168	ILE	0	0.005	-0.011	22.104	0.005	0.005	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.824	0.888	20.556	0.276	0.276	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.869	-0.931	19.214	-0.430	-0.430	0.000	0.000	0.000	0.000
166	A	171	TYR	0	0.017	0.006	17.663	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.052	-0.026	12.927	0.052	0.052	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.113	0.070	14.303	-0.061	-0.061	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.013	0.001	9.129	-0.286	-0.286	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.064	0.036	8.063	0.382	0.382	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.011	0.002	8.837	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	177	GLY	0	-0.004	-0.046	7.496	0.245	0.245	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.862	0.914	5.589	0.069	0.069	0.000	0.000	0.000	0.000
174	A	179	GLU	-1	-0.779	-0.840	4.318	-3.813	-3.721	-0.001	-0.029	-0.063	0.000
175	A	180	LEU	0	-0.035	-0.026	7.788	0.069	0.069	0.000	0.000	0.000	0.000
176	A	181	HIS	0	0.035	0.029	9.423	0.037	0.037	0.000	0.000	0.000	0.000
177	A	182	GLU	-1	-0.746	-0.832	4.552	-1.977	-1.754	-0.001	-0.014	-0.208	0.000
178	A	183	ASP	-1	-0.810	-0.898	2.092	-17.526	-14.764	4.253	-3.529	-3.485	-0.050
179	A	184	PRO	0	-0.106	-0.069	4.801	0.863	0.890	-0.001	-0.010	-0.016	0.000
180	A	185	GLN	0	0.037	-0.010	6.690	0.382	0.382	0.000	0.000	0.000	0.000
181	A	186	ILE	0	-0.083	-0.042	9.538	0.177	0.177	0.000	0.000	0.000	0.000
182	A	187	PRO	0	0.037	0.040	12.828	0.059	0.059	0.000	0.000	0.000	0.000
183	A	188	ASN	0	0.005	-0.001	15.838	0.040	0.040	0.000	0.000	0.000	0.000
184	A	189	TYR	0	0.014	-0.008	17.824	0.054	0.054	0.000	0.000	0.000	0.000
185	A	190	GLY	0	0.020	0.013	18.116	-0.057	-0.057	0.000	0.000	0.000	0.000
186	A	191	THR	0	-0.008	0.007	18.862	0.030	0.030	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.067	0.040	18.927	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	193	GLY	0	-0.005	-0.002	18.712	0.013	0.013	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.082	-0.049	15.884	0.007	0.007	0.000	0.000	0.000	0.000
190	A	195	GLY	0	0.082	0.040	11.904	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	196	VAL	0	0.010	0.002	6.504	0.176	0.176	0.000	0.000	0.000	0.000
192	A	197	VAL	0	-0.025	-0.007	9.777	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	198	LEU	0	0.039	0.021	10.400	0.052	0.052	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.908	0.926	9.993	-0.222	-0.222	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.888	0.925	12.446	-0.328	-0.328	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.013	0.001	12.198	0.123	0.123	0.000	0.000	0.000	0.000
197	A	202	MET	0	-0.008	0.033	7.127	0.018	0.018	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.092	-0.070	9.967	0.039	0.039	0.000	0.000	0.000	0.000
199	A	204	LEU	0	0.022	0.009	9.995	-0.223	-0.223	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.023	0.029	12.546	0.166	0.166	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.030	-0.022	14.652	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	207	GLU	-1	-0.767	-0.902	16.714	-0.629	-0.629	0.000	0.000	0.000	0.000
203	A	208	PRO	0	0.002	0.004	19.195	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	209	MET	0	-0.010	0.025	18.526	0.035	0.035	0.000	0.000	0.000	0.000
205	A	210	VAL	0	-0.041	-0.021	23.444	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.081	0.014	26.749	0.008	0.008	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.830	-0.895	29.832	-0.157	-0.157	0.000	0.000	0.000	0.000
208	A	213	GLY	0	0.037	0.021	32.557	0.016	0.016	0.000	0.000	0.000	0.000
209	A	214	ASP	-1	-0.829	-0.891	30.228	-0.230	-0.230	0.000	0.000	0.000	0.000
210	A	215	TRP	0	-0.002	0.002	24.430	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.847	0.913	26.112	0.193	0.193	0.000	0.000	0.000	0.000
212	A	217	VAL	0	0.001	-0.004	24.012	0.014	0.014	0.000	0.000	0.000	0.000
213	A	218	VAL	0	-0.029	-0.007	26.677	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	219	VAL	0	-0.011	0.000	24.414	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	220	LYS	1	0.828	0.932	27.683	0.245	0.245	0.000	0.000	0.000	0.000
216	A	221	GLU	-1	-0.924	-0.972	29.898	-0.199	-0.199	0.000	0.000	0.000	0.000
217	A	222	ASP	-1	-0.840	-0.890	29.050	-0.283	-0.283	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.015	-0.007	27.414	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	224	TRP	0	-0.083	-0.050	19.950	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.039	-0.056	24.883	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	226	ALA	0	0.015	0.025	24.177	0.018	0.018	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.007	-0.019	26.328	0.013	0.013	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.034	-0.002	28.974	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	229	VAL	0	-0.076	-0.043	29.782	0.012	0.012	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.866	-0.932	32.289	-0.163	-0.163	0.000	0.000	0.000	0.000
226	A	231	GLY	0	-0.030	0.000	33.964	0.011	0.011	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.030	-0.002	32.233	0.004	0.004	0.000	0.000	0.000	0.000
228	A	233	ARG	1	0.764	0.823	32.653	0.138	0.138	0.000	0.000	0.000	0.000
229	A	234	CYS	0	-0.039	-0.011	28.107	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	235	ALA	0	-0.034	-0.009	28.467	0.012	0.012	0.000	0.000	0.000	0.000
231	A	236	HIS	0	-0.040	-0.033	20.412	0.028	0.028	0.000	0.000	0.000	0.000
232	A	237	PHE	0	-0.012	-0.001	24.202	0.025	0.025	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.845	-0.944	17.152	-0.653	-0.653	0.000	0.000	0.000	0.000
234	A	239	HIS	0	0.014	0.015	19.622	0.037	0.037	0.000	0.000	0.000	0.000
235	A	240	THR	0	0.032	0.013	13.966	-0.078	-0.078	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.045	-0.020	15.386	0.100	0.100	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.015	0.007	14.068	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	243	ILE	0	0.025	0.023	12.766	0.017	0.017	0.000	0.000	0.000	0.000
239	A	244	THR	0	0.001	-0.015	15.742	0.082	0.082	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.820	-0.916	17.753	0.232	0.232	0.000	0.000	0.000	0.000
241	A	246	ASN	0	-0.027	-0.025	19.875	0.006	0.006	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.015	0.017	20.457	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.027	0.024	18.834	0.009	0.009	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.840	-0.899	19.292	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	250	ILE	0	0.016	0.012	19.021	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.013	-0.018	14.896	0.043	0.043	0.000	0.000	0.000	0.000
247	A	252	THR	0	-0.022	-0.008	18.534	0.009	0.009	0.000	0.000	0.000	0.000
248	A	253	LYS	1	0.854	0.923	20.812	0.103	0.103	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.871	-0.940	24.160	-0.091	-0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET)