FMO DATABASE

FMODB ID: ZV6NN

Calculation Name: 2OWY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OWY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HYX7

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	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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4003507.139598
FMO2-HF: Nuclear repulsion	3885023.023718
FMO2-HF: Total energy	-118484.11588
FMO2-MP2: Total energy	-118832.72213

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.
-27.67	-15.231	22.259	-10.746	-23.951	-0.043

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 : -0.030 / 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	3	PHE	0	-0.049	-0.042	2.202	-2.289	1.701	1.245	-1.833	-3.402	0.004
4	A	4	ARG	1	0.905	0.944	3.898	1.440	1.595	0.002	-0.013	-0.145	0.000
5	A	5	ASN	0	-0.099	-0.065	6.359	0.429	0.429	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.031	0.024	7.147	-0.175	-0.175	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.007	0.030	9.612	0.098	0.098	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.038	0.010	11.505	0.018	0.018	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.046	-0.050	13.339	0.047	0.047	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.808	0.874	16.011	0.227	0.227	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.007	-0.008	17.519	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.054	-0.044	20.248	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.061	-0.041	23.243	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.903	-0.935	23.035	-0.031	-0.031	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.041	-0.025	17.661	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.022	-0.014	21.233	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.031	-0.023	15.179	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.801	-0.885	19.585	0.180	0.180	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.018	0.015	15.843	0.049	0.049	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.775	-0.881	16.914	0.490	0.490	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.012	0.008	19.111	0.026	0.026	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.023	-0.027	13.357	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.894	-0.968	14.850	0.930	0.930	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.839	0.899	16.691	-0.404	-0.404	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.014	0.016	18.907	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.020	-0.015	12.685	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.041	0.019	16.718	0.043	0.043	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.961	-0.958	18.548	0.387	0.387	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.736	0.868	18.091	-0.489	-0.489	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.045	0.027	16.154	0.077	0.077	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.087	-0.036	14.118	-0.079	-0.079	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.877	0.901	16.246	-0.456	-0.456	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.005	0.007	19.117	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.050	-0.002	20.611	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.096	0.045	22.255	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.039	-0.024	26.005	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.025	-0.009	28.135	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.817	-0.876	23.636	0.361	0.361	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.011	-0.002	24.113	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.018	-0.038	19.091	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.064	-0.021	18.470	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.013	-0.043	12.236	0.057	0.057	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.039	0.039	14.556	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.003	0.003	11.430	0.122	0.122	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.058	-0.045	9.465	-0.244	-0.244	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.040	0.035	9.630	0.215	0.215	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.083	-0.024	4.870	0.185	0.333	0.000	-0.023	-0.125	0.000
48	A	48	PHE	0	0.061	0.017	2.199	-1.002	0.060	4.363	-1.412	-4.012	-0.002
49	A	49	GLY	0	0.034	0.018	6.906	-0.631	-0.631	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.913	0.949	10.337	-0.944	-0.944	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.001	-0.005	13.048	-0.090	-0.090	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.053	-0.042	15.862	0.113	0.113	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.875	-0.937	18.265	0.619	0.619	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.070	-0.011	12.780	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.032	0.004	12.076	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.011	-0.002	11.600	0.344	0.344	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.047	-0.031	10.083	0.242	0.242	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.096	-0.053	6.824	0.330	0.330	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.006	-0.014	8.627	-0.113	-0.113	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.041	0.033	8.270	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.038	-0.012	10.278	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.838	-0.892	13.416	-0.250	-0.250	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.018	-0.011	9.264	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.000	-0.012	10.019	0.129	0.129	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.019	0.015	2.257	-0.880	-0.037	1.449	-0.476	-1.816	0.002
66	A	66	ILE	0	0.049	0.021	6.998	0.055	0.055	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.009	-0.021	5.717	0.480	0.480	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.028	0.034	7.746	-0.389	-0.389	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.902	0.946	9.095	-1.568	-1.568	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.859	0.925	11.298	-0.499	-0.499	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.849	-0.927	13.882	0.735	0.735	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.823	-0.909	16.627	0.271	0.271	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.895	0.966	19.153	-0.316	-0.316	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.084	-0.044	20.967	-0.023	-0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.047	0.016	23.331	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.007	-0.001	25.781	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.084	0.036	27.296	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.072	-0.053	29.735	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.078	0.029	30.370	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.010	0.019	30.626	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.802	0.896	33.411	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.827	-0.926	35.458	0.081	0.081	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.050	0.043	36.368	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.004	-0.002	38.136	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.824	0.918	39.174	-0.077	-0.077	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.837	-0.904	41.222	0.082	0.082	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.789	0.885	42.080	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.088	-0.070	43.953	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.854	-0.925	46.359	0.060	0.060	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.793	-0.871	45.737	0.084	0.084	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.025	-0.013	46.760	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.809	-0.893	50.000	0.052	0.052	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.031	0.007	52.373	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.039	-0.026	52.257	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.009	-0.007	51.396	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.026	-0.011	55.761	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.824	0.911	50.289	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.852	0.909	52.010	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.037	0.028	46.257	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.001	-0.025	48.241	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.954	0.957	44.711	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	102	LYS	1	1.039	1.017	43.760	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.822	-0.878	44.367	0.076	0.076	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.916	0.944	42.180	-0.059	-0.059	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.887	-0.931	38.816	0.098	0.098	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.018	0.015	39.388	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.028	0.000	40.153	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.783	0.888	34.933	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.839	-0.917	35.568	0.130	0.130	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.887	-0.943	35.927	0.116	0.116	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.031	-0.004	34.686	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.001	-0.004	30.582	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.015	0.024	32.270	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.025	-0.013	33.903	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.028	-0.044	31.459	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.008	0.012	26.837	0.011	0.011	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.033	-0.015	28.041	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.871	0.944	29.078	-0.155	-0.155	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.043	-0.002	25.596	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.016	0.003	22.744	0.022	0.022	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.007	0.002	18.102	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.943	0.975	15.332	-0.286	-0.286	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.869	0.920	13.297	-0.819	-0.819	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.072	-0.033	10.322	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.055	0.017	6.103	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.087	-0.035	5.776	-0.445	-0.445	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.068	0.049	2.598	-2.093	-1.677	7.326	-1.605	-6.137	0.001
128	A	128	ALA	0	-0.001	-0.003	4.641	-1.198	-1.130	-0.001	-0.039	-0.028	0.000
129	A	129	ALA	0	0.041	0.020	6.565	0.545	0.545	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.020	-0.008	8.466	-0.220	-0.220	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.088	0.042	11.978	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.070	0.023	13.605	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.040	-0.039	16.938	0.022	0.022	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.021	-0.013	14.065	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.025	-0.002	17.759	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.020	0.001	14.370	0.013	0.013	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.004	0.003	11.918	0.053	0.053	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.036	-0.014	8.681	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.036	0.006	8.109	0.277	0.277	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.769	-0.875	2.951	-4.399	-3.266	0.510	-0.725	-0.917	-0.008
141	A	141	SER	0	-0.082	-0.060	5.949	0.138	0.138	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.038	0.022	8.851	-0.044	-0.044	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.061	-0.031	12.143	0.047	0.047	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.156	0.057	13.297	0.033	0.033	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.816	0.898	15.731	-0.174	-0.174	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.953	0.969	10.823	-0.278	-0.278	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.081	0.046	11.832	0.093	0.093	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.832	-0.894	12.725	0.138	0.138	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.838	-0.889	14.444	0.298	0.298	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.053	-0.007	9.902	0.046	0.046	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.057	0.013	13.051	0.044	0.044	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.060	-0.034	15.434	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.010	-0.003	15.395	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.007	0.018	13.653	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.914	0.947	16.531	-0.215	-0.215	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.920	-0.956	19.957	0.348	0.348	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.038	-0.034	18.077	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.014	0.014	17.293	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.027	0.014	21.124	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.073	-0.054	23.081	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.035	0.011	16.539	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.010	0.005	21.139	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.041	0.027	17.316	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.914	0.962	20.364	0.051	0.051	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.008	0.011	18.032	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.003	0.008	17.123	0.006	0.006	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.003	-0.004	19.458	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.006	0.000	22.052	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.785	0.879	24.683	0.167	0.167	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.005	0.020	27.577	0.019	0.019	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.006	-0.004	27.015	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.078	0.036	23.152	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.002	-0.005	25.330	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.025	0.012	27.183	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	0.056	0.026	26.150	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.003	-0.003	22.345	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.030	-0.050	26.449	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.908	-0.956	29.920	-0.195	-0.195	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.012	0.021	22.578	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.013	-0.001	27.794	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.840	0.917	30.230	0.159	0.159	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.030	-0.028	32.532	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLN	0	-0.040	-0.012	31.652	0.010	0.010	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.934	-0.950	30.533	-0.238	-0.238	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.017	-0.011	25.377	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.028	-0.014	25.958	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.037	-0.009	25.304	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.819	-0.888	22.164	-0.543	-0.543	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.074	-0.011	18.519	-0.071	-0.071	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.026	-0.003	22.300	0.071	0.071	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.011	-0.007	22.785	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.026	-0.004	19.748	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.856	-0.932	23.648	-0.313	-0.313	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.871	-0.930	21.263	-0.314	-0.314	0.000	0.000	0.000	0.000
195	A	195	CYS	0	-0.019	0.003	23.877	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.860	-0.919	24.797	-0.145	-0.145	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.003	0.003	26.289	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.880	0.910	27.140	0.134	0.134	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.788	-0.859	31.521	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.011	0.009	34.017	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.048	-0.010	35.661	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.838	-0.939	36.292	-0.050	-0.050	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.996	-0.991	35.847	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.055	-0.020	36.553	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLY	0	-0.022	-0.005	35.119	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.057	-0.050	28.630	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.033	-0.009	30.987	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.930	0.968	25.096	0.121	0.121	0.000	0.000	0.000	0.000
209	A	209	CYS	0	-0.009	0.008	27.434	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.981	0.967	24.239	0.170	0.170	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.899	0.963	25.147	0.236	0.236	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.045	-0.034	27.212	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.784	-0.854	28.752	-0.239	-0.239	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.030	-0.040	26.611	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.065	-0.041	30.697	0.008	0.008	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.029	-0.025	33.678	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.900	-0.977	36.093	-0.122	-0.122	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.895	-0.909	35.920	-0.144	-0.144	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.016	0.001	31.273	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.041	0.017	34.452	0.011	0.011	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.016	-0.003	36.700	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.001	-0.017	34.775	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.023	0.013	31.836	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.060	-0.014	35.866	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.107	-0.054	39.027	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	GLY	0	-0.002	0.003	37.894	0.007	0.007	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.743	0.869	32.975	0.108	0.108	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.024	0.017	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.011	-0.005	25.601	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.085	-0.055	25.306	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	GLN	0	-0.018	-0.037	20.208	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.008	0.015	21.289	0.023	0.023	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.024	0.006	19.443	-0.061	-0.061	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.018	-0.006	18.777	0.043	0.043	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.070	0.035	18.037	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	236	TRP	0	-0.013	-0.008	14.960	0.018	0.018	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.017	-0.030	18.242	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.880	-0.926	18.694	-0.738	-0.738	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.891	0.935	14.100	0.822	0.822	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.013	0.009	11.967	-0.204	-0.204	0.000	0.000	0.000	0.000
241	A	241	SER	0	0.028	0.018	14.091	0.167	0.167	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.041	-0.039	13.424	-0.132	-0.132	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.019	-0.001	15.002	0.090	0.090	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.019	0.029	15.949	-0.032	-0.032	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.790	-0.881	18.230	-0.232	-0.232	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.815	-0.887	20.176	-0.181	-0.181	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.800	0.891	19.799	0.166	0.166	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.025	-0.011	18.227	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.013	0.007	14.934	-0.040	-0.040	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.021	0.016	11.690	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.783	0.855	11.614	0.250	0.250	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.782	0.857	11.905	0.439	0.439	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.030	0.032	7.401	0.067	0.067	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.834	0.901	9.592	0.979	0.979	0.000	0.000	0.000	0.000
255	A	255	PHE	0	0.078	0.036	7.132	-0.089	-0.089	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.878	-0.947	10.933	-0.893	-0.893	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.873	-0.932	12.123	-1.061	-1.061	0.000	0.000	0.000	0.000
258	A	258	LEU	0	-0.017	-0.001	12.759	-0.072	-0.072	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.038	-0.008	9.867	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.068	-0.061	7.470	-0.468	-0.468	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.875	-0.950	8.890	-0.792	-0.792	0.000	0.000	0.000	0.000
262	A	262	GLN	0	-0.131	-0.068	11.283	0.131	0.131	0.000	0.000	0.000	0.000
263	A	263	ALA	0	-0.006	-0.005	6.029	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.944	-0.970	8.160	-0.658	-0.658	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.848	0.927	9.698	0.806	0.806	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.899	-0.950	10.228	-0.835	-0.835	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.027	0.013	8.721	0.042	0.042	0.000	0.000	0.000	0.000
268	A	268	GLY	0	-0.086	-0.023	9.607	0.235	0.235	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.947	-0.989	12.350	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.947	-0.966	11.661	0.550	0.550	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.043	0.001	8.679	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.046	-0.020	7.458	0.127	0.127	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.078	0.051	7.365	0.143	0.143	0.000	0.000	0.000	0.000
274	A	274	GLN	0	0.052	0.031	6.610	-0.543	-0.543	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.107	-0.069	2.961	-2.683	-1.685	0.121	-0.323	-0.796	0.001
276	A	276	ASP	-1	-0.837	-0.902	2.833	-1.901	-0.757	0.753	-0.874	-1.024	-0.008
277	A	277	ALA	0	0.087	0.063	5.358	-1.039	-1.025	-0.001	-0.002	-0.010	0.000
278	A	278	SER	0	0.009	-0.005	2.049	-7.929	-7.542	4.353	-2.301	-2.439	-0.031
279	A	279	PHE	0	-0.035	-0.023	2.167	-2.742	-0.867	1.958	-1.415	-2.418	-0.002
280	A	280	THR	0	0.006	-0.006	3.002	1.819	1.553	0.169	0.409	-0.312	0.000
281	A	281	LEU	0	0.035	0.020	6.680	0.344	0.344	0.000	0.000	0.000	0.000
282	A	282	MET	0	0.012	0.041	3.396	-0.225	0.247	0.012	-0.114	-0.370	0.000
283	A	283	MET	0	-0.060	-0.013	6.459	0.931	0.931	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.004	-0.005	8.582	0.438	0.438	0.000	0.000	0.000	0.000
285	A	285	THR	0	0.006	0.004	9.786	0.217	0.217	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.012	-0.027	6.962	0.166	0.166	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.022	-0.012	12.027	0.218	0.218	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.951	-0.962	14.548	-0.773	-0.773	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.014	-0.019	12.777	0.076	0.076	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.031	-0.027	12.598	0.090	0.090	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.007	0.009	16.459	0.082	0.082	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.061	0.033	19.472	0.057	0.057	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.002	0.005	16.428	0.043	0.043	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.042	-0.046	16.809	0.046	0.046	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.960	-0.967	21.704	-0.296	-0.296	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.019	0.023	22.724	0.031	0.031	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.081	-0.046	20.422	0.029	0.029	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.003	-0.003	24.711	0.025	0.025	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.008	0.008	25.645	0.021	0.021	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.792	-0.878	21.308	-0.248	-0.248	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.868	-0.926	24.384	-0.122	-0.122	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.001	-0.004	24.407	0.007	0.007	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.041	-0.015	23.955	0.015	0.015	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.002	0.001	27.151	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.010	0.010	30.525	0.009	0.009	0.000	0.000	0.000	0.000
306	A	306	VAL	0	-0.021	-0.011	31.848	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)