FMO DATABASE

FMODB ID: G6R81

Calculation Name: 2E0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KFD9

Base Structure: X-ray

Registration Date: 2023-06-22

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2761138.764463
FMO2-HF: Nuclear repulsion	2668757.660375
FMO2-HF: Total energy	-92381.104089
FMO2-MP2: Total energy	-92646.065438

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.
-11.902	-15.49	22.836	-9.563	-9.685	0.003

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 : 0.003 / q_NPA : 0.039

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	-0.013	-0.004	2.562	-4.053	1.458	1.742	-2.829	-4.425	-0.009
4	A	4	GLN	0	-0.060	-0.060	2.180	-4.340	-13.575	21.097	-6.713	-5.150	0.012
5	A	5	GLY	0	0.054	0.046	4.745	-0.071	-0.016	-0.001	-0.003	-0.051	0.000
6	A	6	SER	0	-0.030	-0.013	6.938	0.285	0.285	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.057	0.010	10.137	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.056	-0.019	13.397	0.096	0.096	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.045	0.026	16.329	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.050	-0.035	17.774	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.068	-0.040	20.764	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.021	-0.036	23.251	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.042	0.032	25.823	0.011	0.011	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.053	-0.024	29.168	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.055	0.006	31.559	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.831	-0.902	32.030	-0.112	-0.112	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.020	0.018	28.815	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.002	-0.011	28.549	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.094	-0.054	30.651	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.065	0.019	23.484	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.022	0.003	24.183	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.070	0.013	22.659	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.898	0.946	18.643	0.115	0.115	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.033	0.013	19.311	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.030	0.016	19.585	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.045	-0.037	16.373	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	27	GLN	0	0.072	0.051	15.082	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.014	0.012	15.007	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.862	0.918	16.274	0.175	0.175	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.938	-0.957	11.463	-0.298	-0.298	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.043	0.005	10.914	-0.152	-0.152	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.801	-0.851	7.957	-1.891	-1.891	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.048	-0.022	11.343	0.069	0.069	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.004	0.004	14.466	0.027	0.027	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.030	-0.008	15.850	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.045	0.026	20.316	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.007	0.015	23.784	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.042	0.012	27.050	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.034	-0.017	30.247	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.012	0.017	33.424	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.050	0.027	35.436	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.054	0.008	38.618	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.044	-0.014	41.114	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.010	0.001	37.336	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.017	0.006	36.755	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.010	-0.008	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.001	-0.001	34.508	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.033	-0.046	28.921	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.089	0.054	31.197	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.008	0.005	26.313	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.005	-0.006	25.703	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.860	-0.933	27.578	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.000	0.009	27.018	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.017	-0.013	21.910	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.802	0.885	25.053	0.207	0.207	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.907	-0.935	27.404	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.068	-0.028	23.227	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.932	-0.967	23.253	-0.227	-0.227	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.041	-0.012	18.572	-0.021	-0.021	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.785	-0.880	17.394	-0.524	-0.524	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.030	0.002	19.580	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.085	-0.045	18.548	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.839	0.908	14.299	0.557	0.557	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.059	-0.017	17.508	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.859	0.925	15.903	0.760	0.760	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.017	0.009	21.351	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.062	-0.018	22.812	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.035	-0.017	25.523	0.025	0.025	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.026	-0.006	29.137	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	PRO	0	0.031	0.013	31.638	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.002	0.009	35.231	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.007	-0.035	37.222	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.783	0.908	37.557	0.159	0.159	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.070	0.068	35.726	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.996	1.025	28.821	0.232	0.232	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.069	-0.068	34.470	0.005	0.005	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.063	0.034	36.072	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.003	0.010	35.392	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.602	-0.890	34.302	-0.175	-0.175	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.142	-0.092	32.493	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.054	0.029	31.702	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.015	-0.006	27.230	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.025	-0.011	25.810	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.003	0.005	23.927	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.012	-0.005	22.113	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.036	-0.054	17.082	-0.048	-0.048	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.027	0.022	17.999	-0.055	-0.055	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.042	0.036	17.323	-0.064	-0.064	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.013	0.000	15.441	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.039	0.015	13.600	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.888	-0.935	12.663	-1.027	-1.027	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.787	-0.881	11.571	-1.491	-1.491	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.026	-0.019	9.381	-0.366	-0.366	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.049	-0.015	8.296	-0.209	-0.209	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.049	-0.027	8.467	-0.347	-0.347	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.018	-0.004	4.455	-0.862	-0.857	-0.001	-0.014	0.011	0.000
97	A	97	ARG	1	0.785	0.872	4.899	1.322	1.398	-0.001	-0.004	-0.070	0.000
98	A	98	ARG	1	0.832	0.880	7.205	1.646	1.646	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.030	0.018	9.548	0.098	0.098	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.004	0.007	13.159	0.087	0.087	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.019	-0.013	16.188	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.016	0.006	19.596	0.034	0.034	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.030	-0.031	22.390	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	0.008	25.994	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.029	-0.009	29.025	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.768	-0.902	28.040	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.026	-0.009	25.490	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.023	-0.019	26.578	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	PHE	0	-0.053	-0.027	28.599	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.018	-0.009	32.053	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.023	0.035	27.053	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.050	0.010	27.034	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.022	-0.003	23.477	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.039	0.019	24.172	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.016	0.003	25.465	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.008	0.007	20.359	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.047	0.020	20.780	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.831	-0.884	21.537	-0.219	-0.219	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.783	0.870	22.103	0.264	0.264	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.059	0.016	17.313	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.938	0.987	18.461	0.188	0.188	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.783	0.868	20.518	0.233	0.233	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.851	-0.870	17.460	-0.488	-0.488	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.003	-0.019	16.552	0.032	0.032	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.048	-0.017	12.529	0.014	0.014	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.928	-0.963	13.850	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	127	CYS	0	-0.017	-0.012	14.587	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.031	0.005	16.482	0.045	0.045	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.022	0.005	18.532	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.043	-0.038	19.361	0.040	0.040	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.012	0.032	21.999	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.016	-0.013	25.543	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.008	0.002	27.913	0.008	0.008	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.025	0.015	31.631	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.058	0.011	33.692	0.006	0.006	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.040	0.009	35.992	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.013	0.011	36.110	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.004	0.000	35.607	0.005	0.005	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.020	0.007	37.638	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.003	0.003	40.921	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.018	-0.021	39.610	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.018	0.002	40.650	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.011	0.019	42.377	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLY	0	-0.005	0.024	44.703	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.019	0.021	45.980	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.025	-0.005	44.915	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.009	-0.018	41.243	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.028	-0.018	44.385	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.051	-0.027	45.897	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.026	0.000	48.297	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.004	-0.010	48.346	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.780	-0.840	48.126	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.045	-0.021	46.767	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.031	-0.026	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.003	0.021	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.033	-0.028	39.317	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.029	0.022	42.192	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.012	-0.015	39.017	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.021	-0.017	37.360	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.008	0.027	41.790	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.883	-0.931	45.310	-0.096	-0.096	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.803	-0.870	47.428	-0.064	-0.064	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.007	0.004	50.221	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.025	0.002	52.235	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.850	-0.939	46.917	-0.078	-0.078	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.021	-0.001	48.851	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.828	-0.898	50.857	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.787	0.857	51.722	0.064	0.064	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.004	0.014	49.819	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.010	-0.005	51.473	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.071	-0.016	53.691	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.024	-0.017	52.836	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	HIS	0	-0.088	-0.039	49.515	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.020	0.004	52.134	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.010	0.001	46.451	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.013	0.018	46.877	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.035	-0.013	41.377	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.036	0.014	43.754	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.027	-0.032	35.538	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LYN	0	-0.047	-0.021	39.035	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.078	0.020	40.910	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.075	-0.036	42.712	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.072	-0.046	42.895	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.051	0.038	45.613	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.802	0.885	46.796	0.097	0.097	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.830	-0.909	49.538	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.864	-0.944	51.992	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.006	0.011	49.147	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.036	0.012	52.693	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.023	0.016	55.609	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.008	-0.005	52.295	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.002	-0.015	51.908	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.878	-0.928	56.027	-0.050	-0.050	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.791	0.868	57.142	0.058	0.058	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.057	-0.007	53.594	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.008	-0.003	58.244	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.864	0.938	56.668	0.045	0.045	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.003	-0.008	54.073	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.029	0.004	50.322	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.019	0.006	44.540	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.001	-0.004	45.320	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.003	-0.007	42.406	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.749	-0.865	41.456	-0.104	-0.104	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.873	0.920	37.871	0.115	0.115	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.044	0.024	37.899	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.033	-0.020	36.198	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.042	0.002	32.357	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.051	0.025	36.683	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.037	-0.035	38.850	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.880	-0.913	40.252	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.070	-0.049	41.663	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.026	0.008	42.225	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.015	-0.005	46.282	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	MET	0	-0.025	0.010	49.214	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.869	-0.940	52.272	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.026	-0.001	54.211	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.815	-0.904	55.906	-0.053	-0.053	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.057	-0.014	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.005	-0.031	49.734	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.744	0.868	53.041	0.051	0.051	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.014	-0.010	54.745	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.818	0.931	45.556	0.084	0.084	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.020	0.011	47.299	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.034	0.022	46.267	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.004	0.021	41.198	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.042	0.015	35.940	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	PHE	0	-0.017	-0.018	32.661	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.032	-0.034	38.435	0.004	0.004	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.036	-0.006	39.242	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.000	0.000	42.762	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.010	-0.005	44.084	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	CYS	0	0.001	0.024	46.710	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.084	0.002	49.002	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.034	0.022	51.136	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	HIS	1	0.793	0.868	49.184	0.041	0.041	0.000	0.000	0.000	0.000
236	A	236	CYS	0	0.022	0.015	48.885	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.841	0.898	51.233	0.039	0.039	0.000	0.000	0.000	0.000
238	A	238	GLN	0	-0.055	-0.019	51.064	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.055	-0.001	49.106	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.028	-0.025	50.969	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	LEU	0	0.045	0.018	48.308	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.001	0.016	52.510	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.038	0.033	54.696	0.002	0.002	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.036	-0.010	56.516	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.026	0.006	60.284	0.002	0.002	0.000	0.000	0.000	0.000

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