FMO DATABASE

FMODB ID: KGGZ3

Calculation Name: 5EWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EWT

Chain ID: A

ChEMBL ID:

UniProt ID: F0NG49

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3549625.540293
FMO2-HF: Nuclear repulsion	3449719.694393
FMO2-HF: Total energy	-99905.845899
FMO2-MP2: Total energy	-100197.692456

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.
-22.718	-10.895	13.075	-9.587	-15.312	-0.097

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 : -0.085 / q_NPA : -0.029

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	ILE	0	-0.001	-0.003	3.813	-1.184	0.499	0.019	-0.619	-1.083	0.002
4	A	4	VAL	0	0.019	0.006	5.696	-0.398	-0.398	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.004	-0.006	9.117	0.067	0.067	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.016	-0.018	12.559	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.013	0.022	16.054	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.057	0.026	17.898	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.052	-0.023	20.734	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.039	0.010	24.200	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.033	-0.005	20.627	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.852	0.922	24.100	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.035	0.007	27.039	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.002	0.000	26.970	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.012	0.006	25.139	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.795	0.882	21.811	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.845	0.902	21.491	-0.115	-0.115	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.022	-0.011	21.206	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.014	-0.002	16.710	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.013	0.003	16.717	0.023	0.023	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.765	-0.855	16.963	0.158	0.158	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.004	-0.001	12.458	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.035	-0.017	11.365	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.871	-0.949	12.624	0.167	0.167	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.115	-0.057	14.932	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.088	-0.048	9.973	0.138	0.138	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.008	-0.007	7.426	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.005	0.013	5.291	-0.200	-0.200	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.762	-0.866	2.007	-12.301	-8.405	6.445	-5.035	-5.306	-0.062
30	A	30	VAL	0	-0.022	-0.014	4.013	0.634	0.847	0.000	-0.031	-0.182	0.000
31	A	31	ILE	0	0.024	0.021	5.932	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.057	-0.017	8.866	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.048	0.027	12.266	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.012	-0.033	14.680	-0.025	-0.025	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.794	-0.911	18.842	0.155	0.155	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.011	0.012	18.836	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.809	0.886	21.760	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.018	-0.004	24.070	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.813	-0.900	24.523	0.122	0.122	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.035	-0.004	18.890	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.018	0.004	21.408	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.033	-0.003	18.527	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.011	0.009	18.524	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.769	-0.870	18.769	0.150	0.150	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.025	-0.007	14.093	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.012	0.005	14.968	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.019	0.000	17.161	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.047	0.007	13.749	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.022	0.005	13.187	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.099	-0.078	7.837	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.783	-0.873	11.870	0.246	0.246	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.021	-0.025	12.630	0.068	0.068	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.019	-0.008	12.781	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.042	0.017	16.367	0.023	0.023	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.048	-0.012	19.149	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.050	0.015	21.534	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.018	0.015	24.552	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.844	0.902	27.088	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.864	0.934	30.323	-0.114	-0.114	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.982	0.977	31.427	-0.089	-0.089	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.011	-0.002	32.613	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.029	0.019	28.083	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.068	-0.035	24.732	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.049	0.051	22.984	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.039	-0.006	17.512	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.053	-0.028	15.976	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.017	0.016	10.795	0.010	0.010	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.004	0.017	10.785	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.020	-0.035	7.776	0.283	0.283	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.904	0.968	6.234	-0.194	-0.194	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.030	0.004	2.523	-0.565	-0.106	0.286	-0.200	-0.545	0.000
72	A	72	LYS	1	0.845	0.913	7.183	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.063	-0.017	10.543	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.018	-0.017	11.723	-0.089	-0.089	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.014	-0.019	14.263	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.009	-0.018	14.626	0.078	0.078	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.000	0.010	16.746	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.857	0.922	18.271	-0.199	-0.199	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.014	0.006	20.820	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.013	-0.023	21.697	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.055	-0.028	23.982	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.042	0.022	26.851	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.913	0.926	28.697	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.848	-0.904	30.531	0.109	0.109	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.056	0.023	26.320	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.761	-0.867	25.414	0.192	0.192	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.837	-0.895	26.802	0.120	0.120	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.791	-0.840	27.380	0.128	0.128	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.025	0.015	24.094	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.790	0.875	22.011	-0.158	-0.158	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.060	0.027	18.938	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.038	-0.010	14.857	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.007	0.004	14.389	0.059	0.059	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.001	0.003	9.357	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.759	-0.828	12.281	0.335	0.335	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.022	0.015	5.529	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.914	0.932	8.811	0.138	0.138	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.798	-0.876	7.559	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.034	0.009	4.618	-0.219	-0.149	-0.001	-0.001	-0.067	0.000
100	A	100	TYR	0	-0.014	-0.022	10.263	0.139	0.139	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.011	-0.013	7.273	0.108	0.108	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.022	-0.008	10.718	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.039	0.027	13.421	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.023	-0.003	14.610	-0.061	-0.061	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.010	-0.003	18.078	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.033	0.037	19.336	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.034	-0.008	23.506	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.858	0.893	27.149	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.012	0.006	28.767	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.039	0.030	31.956	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.822	-0.892	34.379	0.089	0.089	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.061	-0.033	36.532	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.013	0.007	35.218	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.832	-0.905	36.260	0.084	0.084	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.802	0.862	30.244	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.023	0.018	32.618	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.849	-0.926	32.888	0.081	0.081	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.047	-0.027	29.492	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.769	0.884	25.607	-0.135	-0.135	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.022	-0.018	28.586	0.009	0.009	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.857	0.925	30.118	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.007	-0.004	21.982	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.010	-0.009	25.197	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.023	0.008	25.456	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.879	-0.929	26.657	0.122	0.122	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.055	-0.029	19.135	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.786	-0.868	21.774	0.135	0.135	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.018	-0.026	23.062	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.059	-0.020	18.126	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.011	-0.003	17.708	0.017	0.017	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.029	0.010	19.750	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.848	0.943	22.357	-0.175	-0.175	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.017	-0.010	16.787	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.766	0.851	17.396	-0.101	-0.101	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.859	0.932	18.603	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.032	0.003	18.925	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.780	0.870	12.722	-0.294	-0.294	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.059	0.035	12.193	0.021	0.021	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.020	-0.012	13.103	0.096	0.096	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.002	0.011	7.237	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.019	-0.006	11.459	0.030	0.030	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.012	-0.004	10.763	0.099	0.099	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.071	0.025	13.409	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.794	-0.880	16.244	0.182	0.182	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.039	-0.012	16.949	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.074	-0.053	21.778	-0.031	-0.031	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.004	0.001	24.191	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.016	0.033	24.035	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.015	0.022	22.630	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.045	0.014	25.488	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.074	0.026	27.538	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.006	23.585	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.758	-0.855	22.967	0.089	0.089	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.038	0.001	25.333	0.012	0.012	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.017	0.009	28.356	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.004	-0.002	31.372	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.008	0.003	33.174	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.805	-0.890	34.131	0.051	0.051	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.033	-0.032	35.973	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.060	-0.051	38.157	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.014	0.019	33.261	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.036	-0.013	31.398	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.013	0.003	28.709	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.049	-0.030	28.818	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.034	0.006	31.564	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.036	-0.003	31.973	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.019	0.027	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.731	-0.839	28.414	0.114	0.114	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.827	0.901	27.745	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.016	-0.017	27.985	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.043	-0.028	21.868	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.000	-0.004	19.711	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.030	-0.042	23.754	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.054	-0.025	25.523	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.035	0.022	18.444	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.028	-0.017	19.201	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.063	-0.045	21.787	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.027	0.003	22.518	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.022	0.025	20.787	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.039	-0.037	16.328	0.023	0.023	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.004	0.004	14.855	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.763	-0.867	14.870	0.169	0.169	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.007	-0.032	10.577	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.009	0.016	13.291	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.801	0.869	14.921	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.010	-0.012	12.672	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.001	0.010	9.835	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.032	-0.006	13.009	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.000	0.006	17.420	0.026	0.026	0.000	0.000	0.000	0.000
190	A	190	ASN	0	0.002	-0.018	20.677	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.001	0.011	18.937	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.877	0.937	21.533	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.822	0.905	16.444	-0.127	-0.127	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.035	0.007	21.589	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.017	-0.048	19.452	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.027	-0.012	21.317	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.027	-0.002	21.858	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.015	0.015	27.759	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.022	-0.015	26.518	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.053	-0.012	31.051	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.045	0.023	34.724	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.802	0.873	33.895	-0.051	-0.051	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.014	0.017	31.915	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.898	0.940	21.898	-0.154	-0.154	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.824	-0.892	28.486	0.058	0.058	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.925	0.964	30.303	-0.053	-0.053	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.021	0.022	25.557	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.015	-0.008	28.511	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.011	-0.013	27.639	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.029	-0.002	26.411	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.778	0.854	18.321	-0.116	-0.116	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.019	-0.001	22.230	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.811	-0.843	17.153	0.251	0.251	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.046	-0.026	16.150	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.009	0.011	12.996	-0.085	-0.085	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.010	-0.004	9.545	0.114	0.114	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.028	0.016	12.837	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.837	-0.905	13.817	0.009	0.009	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.773	-0.884	14.229	0.060	0.060	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.048	-0.032	9.044	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.875	0.929	10.614	0.116	0.116	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.861	-0.916	11.848	-0.324	-0.324	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.775	0.874	5.504	0.678	0.678	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.005	0.006	6.760	-0.473	-0.473	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.898	0.965	2.412	1.314	2.056	0.583	-0.256	-1.069	0.003
226	A	227	MET	0	-0.039	-0.024	6.151	0.183	0.183	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.059	0.020	7.588	0.058	0.058	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.812	-0.883	10.225	0.083	0.083	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.011	-0.008	13.078	0.068	0.068	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.007	0.001	11.981	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.041	-0.003	16.436	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.879	-0.922	18.946	0.130	0.130	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.048	-0.004	16.495	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	235	GLN	0	-0.045	-0.028	19.965	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.051	0.011	21.858	0.012	0.012	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.078	-0.051	21.858	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.742	-0.851	23.851	0.154	0.154	0.000	0.000	0.000	0.000
238	A	239	HIS	1	0.809	0.871	20.346	-0.205	-0.205	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.004	0.011	19.071	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.021	0.003	14.042	0.014	0.014	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.030	-0.011	12.896	-0.035	-0.035	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.016	-0.018	7.186	0.092	0.092	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.014	0.014	6.609	-0.129	-0.129	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.798	-0.903	2.511	-2.745	-1.512	3.023	-1.228	-3.029	-0.013
245	A	246	LEU	0	0.001	0.003	2.859	-1.171	0.439	0.192	-0.503	-1.300	0.001
246	A	247	THR	0	0.008	0.005	2.488	-6.054	-4.137	2.528	-1.714	-2.731	-0.028

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