FMO DATABASE

FMODB ID: MM57Z

Calculation Name: 7ME0-E-EM89

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7ME0

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: ElectronMicroscopy

Registration Date: 2021-05-07

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5260465.346238
FMO2-HF: Nuclear repulsion	5124384.75122
FMO2-HF: Total energy	-136080.595018
FMO2-MP2: Total energy	-136478.710554

3D Structure Molmil

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(E:-1:ALA )

Summations of interaction energy for fragment #1(E:-1:ALA )

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.
-2.589	-1.306	-0.018	-0.493	-0.771	0.002

Interaction energy analysis for fragmet #1(E:-1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.028

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	E	1	SER	0	0.022	0.016	3.795	-0.304	0.972	-0.017	-0.492	-0.767	0.002
4	E	2	LEU	0	0.045	0.021	5.962	0.302	0.302	0.000	0.000	0.000	0.000
5	E	3	GLU	-1	-0.842	-0.932	9.035	-0.894	-0.894	0.000	0.000	0.000	0.000
6	E	4	ASN	0	-0.040	-0.025	6.190	0.306	0.306	0.000	0.000	0.000	0.000
7	E	5	VAL	0	-0.022	-0.015	8.244	0.374	0.374	0.000	0.000	0.000	0.000
8	E	6	ALA	0	0.035	0.017	10.186	0.179	0.179	0.000	0.000	0.000	0.000
9	E	7	PHE	0	0.011	0.021	10.687	0.126	0.126	0.000	0.000	0.000	0.000
10	E	8	ASN	0	-0.029	-0.021	8.557	0.336	0.336	0.000	0.000	0.000	0.000
11	E	9	VAL	0	-0.001	0.005	12.394	0.101	0.101	0.000	0.000	0.000	0.000
12	E	10	VAL	0	-0.007	-0.001	15.465	0.056	0.056	0.000	0.000	0.000	0.000
13	E	11	ASN	0	-0.085	-0.040	14.662	0.074	0.074	0.000	0.000	0.000	0.000
14	E	12	LYS	1	0.833	0.909	14.193	0.180	0.180	0.000	0.000	0.000	0.000
15	E	13	GLY	0	0.013	0.029	17.315	0.042	0.042	0.000	0.000	0.000	0.000
16	E	14	HIS	1	0.762	0.857	15.600	0.049	0.049	0.000	0.000	0.000	0.000
17	E	15	PHE	0	0.028	-0.003	6.461	0.043	0.043	0.000	0.000	0.000	0.000
18	E	16	ASP	-1	-0.873	-0.942	11.523	0.110	0.110	0.000	0.000	0.000	0.000
19	E	17	GLY	0	-0.011	0.016	7.673	0.114	0.114	0.000	0.000	0.000	0.000
20	E	18	GLN	0	-0.010	-0.001	8.442	0.120	0.120	0.000	0.000	0.000	0.000
21	E	19	GLN	0	-0.004	0.002	4.665	-0.957	-0.950	-0.001	-0.001	-0.004	0.000
22	E	20	GLY	0	0.036	0.012	7.861	0.287	0.287	0.000	0.000	0.000	0.000
23	E	21	GLU	-1	-0.847	-0.935	6.902	-2.594	-2.594	0.000	0.000	0.000	0.000
24	E	22	VAL	0	-0.003	-0.003	10.602	0.156	0.156	0.000	0.000	0.000	0.000
25	E	23	PRO	0	0.008	0.002	13.416	-0.050	-0.050	0.000	0.000	0.000	0.000
26	E	24	VAL	0	0.022	0.016	13.660	0.038	0.038	0.000	0.000	0.000	0.000
27	E	25	SER	0	-0.015	-0.005	16.274	0.001	0.001	0.000	0.000	0.000	0.000
28	E	26	ILE	0	-0.013	-0.004	15.473	0.007	0.007	0.000	0.000	0.000	0.000
29	E	27	ILE	0	0.005	-0.005	19.605	0.012	0.012	0.000	0.000	0.000	0.000
30	E	28	ASN	0	-0.024	-0.017	23.315	0.003	0.003	0.000	0.000	0.000	0.000
31	E	29	ASN	0	0.046	0.029	22.499	-0.004	-0.004	0.000	0.000	0.000	0.000
32	E	30	THR	0	0.050	0.044	22.627	0.010	0.010	0.000	0.000	0.000	0.000
33	E	31	VAL	0	-0.053	-0.019	16.670	-0.021	-0.021	0.000	0.000	0.000	0.000
34	E	32	TYR	0	-0.001	-0.008	19.708	0.017	0.017	0.000	0.000	0.000	0.000
35	E	33	THR	0	-0.012	-0.012	17.191	-0.048	-0.048	0.000	0.000	0.000	0.000
36	E	34	LYS	1	0.816	0.908	19.160	0.283	0.283	0.000	0.000	0.000	0.000
37	E	35	VAL	0	-0.003	-0.002	20.452	-0.027	-0.027	0.000	0.000	0.000	0.000
38	E	36	ASP	-1	-0.881	-0.948	22.936	-0.192	-0.192	0.000	0.000	0.000	0.000
39	E	37	GLY	0	-0.043	-0.024	24.126	0.015	0.015	0.000	0.000	0.000	0.000
40	E	38	VAL	0	-0.022	-0.013	25.327	0.012	0.012	0.000	0.000	0.000	0.000
41	E	39	ASP	-1	-0.878	-0.927	23.018	-0.257	-0.257	0.000	0.000	0.000	0.000
42	E	40	VAL	0	-0.010	-0.005	23.048	0.022	0.022	0.000	0.000	0.000	0.000
43	E	41	GLU	-1	-0.855	-0.937	22.337	-0.171	-0.171	0.000	0.000	0.000	0.000
44	E	42	LEU	0	-0.068	-0.036	17.298	0.001	0.001	0.000	0.000	0.000	0.000
45	E	43	PHE	0	-0.005	-0.019	19.526	0.012	0.012	0.000	0.000	0.000	0.000
46	E	44	GLU	-1	-0.776	-0.868	21.471	-0.104	-0.104	0.000	0.000	0.000	0.000
47	E	45	ASN	0	-0.066	-0.041	21.429	0.022	0.022	0.000	0.000	0.000	0.000
48	E	46	LYS	1	0.863	0.933	23.229	0.082	0.082	0.000	0.000	0.000	0.000
49	E	47	THR	0	-0.053	-0.024	22.009	0.016	0.016	0.000	0.000	0.000	0.000
50	E	48	THR	0	-0.008	-0.014	24.580	-0.007	-0.007	0.000	0.000	0.000	0.000
51	E	49	LEU	0	-0.026	-0.002	18.501	0.003	0.003	0.000	0.000	0.000	0.000
52	E	50	PRO	0	0.040	0.013	17.549	-0.012	-0.012	0.000	0.000	0.000	0.000
53	E	51	VAL	0	0.058	0.038	18.309	-0.005	-0.005	0.000	0.000	0.000	0.000
54	E	52	ASN	0	0.025	0.005	12.499	0.042	0.042	0.000	0.000	0.000	0.000
55	E	53	VAL	0	0.010	0.006	13.997	-0.029	-0.029	0.000	0.000	0.000	0.000
56	E	54	ALA	0	0.009	0.009	15.076	0.025	0.025	0.000	0.000	0.000	0.000
57	E	55	PHE	0	0.040	0.021	13.970	0.012	0.012	0.000	0.000	0.000	0.000
58	E	56	GLU	-1	-0.817	-0.900	9.265	-0.150	-0.150	0.000	0.000	0.000	0.000
59	E	57	LEU	0	-0.017	-0.023	13.153	0.060	0.060	0.000	0.000	0.000	0.000
60	E	58	TRP	0	0.058	0.030	15.385	0.025	0.025	0.000	0.000	0.000	0.000
61	E	59	ALA	0	-0.023	-0.004	13.462	0.021	0.021	0.000	0.000	0.000	0.000
62	E	60	LYS	1	0.764	0.837	8.330	0.003	0.003	0.000	0.000	0.000	0.000
63	E	61	ARG	1	0.833	0.948	14.405	0.124	0.124	0.000	0.000	0.000	0.000
64	E	62	ASN	0	0.008	-0.002	17.839	-0.006	-0.006	0.000	0.000	0.000	0.000
65	E	63	ILE	0	-0.010	0.002	18.899	-0.019	-0.019	0.000	0.000	0.000	0.000
66	E	64	LYS	1	0.919	0.956	20.260	-0.110	-0.110	0.000	0.000	0.000	0.000
67	E	65	PRO	0	0.031	0.012	23.624	-0.003	-0.003	0.000	0.000	0.000	0.000
68	E	66	VAL	0	0.016	0.019	23.750	0.018	0.018	0.000	0.000	0.000	0.000
69	E	67	PRO	0	0.017	0.013	27.082	-0.012	-0.012	0.000	0.000	0.000	0.000
70	E	68	GLU	-1	-0.767	-0.841	28.676	0.032	0.032	0.000	0.000	0.000	0.000
71	E	69	VAL	0	0.039	0.007	27.056	0.006	0.006	0.000	0.000	0.000	0.000
72	E	70	LYS	1	0.921	0.974	29.669	-0.026	-0.026	0.000	0.000	0.000	0.000
73	E	71	ILE	0	-0.014	0.000	32.288	0.002	0.002	0.000	0.000	0.000	0.000
74	E	72	LEU	0	-0.007	-0.009	26.295	0.005	0.005	0.000	0.000	0.000	0.000
75	E	73	ASN	0	0.012	0.001	29.857	0.010	0.010	0.000	0.000	0.000	0.000
76	E	74	ASN	0	-0.060	-0.022	31.858	0.001	0.001	0.000	0.000	0.000	0.000
77	E	75	LEU	0	-0.042	-0.014	32.147	0.002	0.002	0.000	0.000	0.000	0.000
78	E	76	GLY	0	-0.007	0.010	31.944	0.006	0.006	0.000	0.000	0.000	0.000
79	E	77	VAL	0	-0.043	-0.026	25.747	0.008	0.008	0.000	0.000	0.000	0.000
80	E	78	ASP	-1	-0.818	-0.897	25.842	0.108	0.108	0.000	0.000	0.000	0.000
81	E	79	ILE	0	-0.045	-0.023	19.094	0.000	0.000	0.000	0.000	0.000	0.000
82	E	80	ALA	0	0.008	0.015	20.216	-0.002	-0.002	0.000	0.000	0.000	0.000
83	E	81	ALA	0	-0.005	-0.001	18.835	0.027	0.027	0.000	0.000	0.000	0.000
84	E	82	ASN	0	-0.078	-0.039	13.652	-0.049	-0.049	0.000	0.000	0.000	0.000
85	E	83	THR	0	0.019	0.004	15.748	-0.004	-0.004	0.000	0.000	0.000	0.000
86	E	84	VAL	0	0.045	0.031	15.466	-0.003	-0.003	0.000	0.000	0.000	0.000
87	E	85	ILE	0	-0.006	0.003	18.213	-0.014	-0.014	0.000	0.000	0.000	0.000
88	E	86	TRP	0	0.027	0.008	19.145	-0.003	-0.003	0.000	0.000	0.000	0.000
89	E	87	ASP	-1	-0.808	-0.898	22.759	0.028	0.028	0.000	0.000	0.000	0.000
90	E	88	TYR	0	0.040	0.003	23.270	-0.013	-0.013	0.000	0.000	0.000	0.000
91	E	89	LYS	1	0.846	0.932	27.924	-0.023	-0.023	0.000	0.000	0.000	0.000
92	E	90	ARG	1	0.828	0.889	25.661	-0.028	-0.028	0.000	0.000	0.000	0.000
93	E	91	ASP	-1	-0.890	-0.929	25.597	-0.058	-0.058	0.000	0.000	0.000	0.000
94	E	92	ALA	0	0.013	-0.009	23.306	-0.011	-0.011	0.000	0.000	0.000	0.000
95	E	93	PRO	0	-0.011	0.010	19.832	0.008	0.008	0.000	0.000	0.000	0.000
96	E	94	ALA	0	-0.010	-0.016	21.987	-0.003	-0.003	0.000	0.000	0.000	0.000
97	E	95	HIS	0	-0.011	0.006	21.679	0.007	0.007	0.000	0.000	0.000	0.000
98	E	96	ILE	0	0.001	0.002	21.213	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	97	SER	0	-0.014	-0.004	18.226	0.005	0.005	0.000	0.000	0.000	0.000
100	E	98	THR	0	0.031	-0.006	14.189	-0.026	-0.026	0.000	0.000	0.000	0.000
101	E	99	ILE	0	0.017	0.000	15.596	0.012	0.012	0.000	0.000	0.000	0.000
102	E	100	GLY	0	-0.037	-0.029	11.527	0.023	0.023	0.000	0.000	0.000	0.000
103	E	101	VAL	0	-0.087	-0.044	11.136	0.105	0.105	0.000	0.000	0.000	0.000
104	E	102	CYS	0	0.004	0.013	9.575	0.037	0.037	0.000	0.000	0.000	0.000
105	E	103	SER	0	-0.005	-0.003	8.109	0.023	0.023	0.000	0.000	0.000	0.000
106	E	104	MET	0	-0.044	-0.037	9.943	-0.021	-0.021	0.000	0.000	0.000	0.000
107	E	105	THR	0	0.035	-0.005	13.020	-0.032	-0.032	0.000	0.000	0.000	0.000
108	E	106	ASP	-1	-0.836	-0.858	11.255	0.603	0.603	0.000	0.000	0.000	0.000
109	E	107	ILE	0	0.028	0.022	14.331	-0.017	-0.017	0.000	0.000	0.000	0.000
110	E	108	ALA	0	-0.005	-0.002	15.736	-0.008	-0.008	0.000	0.000	0.000	0.000
111	E	109	LYS	1	0.811	0.882	8.784	-0.976	-0.976	0.000	0.000	0.000	0.000
112	E	110	LYS	1	0.914	0.949	13.575	-0.617	-0.617	0.000	0.000	0.000	0.000
113	E	111	PRO	0	0.090	0.031	16.660	-0.031	-0.031	0.000	0.000	0.000	0.000
114	E	112	THR	0	-0.029	-0.011	19.980	-0.018	-0.018	0.000	0.000	0.000	0.000
115	E	113	GLU	-1	-0.834	-0.902	16.211	0.474	0.474	0.000	0.000	0.000	0.000
116	E	114	THR	0	0.031	-0.006	20.997	-0.011	-0.011	0.000	0.000	0.000	0.000
117	E	115	ILE	0	0.000	0.003	19.889	-0.019	-0.019	0.000	0.000	0.000	0.000
118	E	116	CYS	0	0.007	0.005	20.201	-0.009	-0.009	0.000	0.000	0.000	0.000
119	E	117	ALA	0	-0.018	0.017	23.145	-0.011	-0.011	0.000	0.000	0.000	0.000
120	E	118	PRO	0	-0.032	-0.039	26.233	-0.010	-0.010	0.000	0.000	0.000	0.000
121	E	119	LEU	0	-0.008	0.016	23.203	-0.010	-0.010	0.000	0.000	0.000	0.000
122	E	120	THR	0	-0.022	-0.008	26.990	0.008	0.008	0.000	0.000	0.000	0.000
123	E	121	VAL	0	-0.024	-0.012	22.025	0.001	0.001	0.000	0.000	0.000	0.000
124	E	122	PHE	0	0.006	-0.003	22.954	-0.011	-0.011	0.000	0.000	0.000	0.000
125	E	123	PHE	0	0.015	-0.017	22.287	0.026	0.026	0.000	0.000	0.000	0.000
126	E	124	ASP	-1	-0.745	-0.857	22.529	0.141	0.141	0.000	0.000	0.000	0.000
127	E	125	GLY	0	-0.021	-0.029	23.793	0.018	0.018	0.000	0.000	0.000	0.000
128	E	126	ARG	1	0.684	0.808	24.479	-0.127	-0.127	0.000	0.000	0.000	0.000
129	E	127	VAL	0	-0.045	-0.010	18.711	0.006	0.006	0.000	0.000	0.000	0.000
130	E	128	ASP	-1	-0.897	-0.956	20.634	0.253	0.253	0.000	0.000	0.000	0.000
131	E	129	GLY	0	0.041	0.023	20.615	0.037	0.037	0.000	0.000	0.000	0.000
132	E	130	GLN	0	-0.004	-0.009	18.974	-0.031	-0.031	0.000	0.000	0.000	0.000
133	E	131	VAL	0	0.027	0.016	23.429	-0.013	-0.013	0.000	0.000	0.000	0.000
134	E	132	ASP	-1	-0.837	-0.917	25.970	0.179	0.179	0.000	0.000	0.000	0.000
135	E	133	LEU	0	-0.018	0.004	20.012	-0.004	-0.004	0.000	0.000	0.000	0.000
136	E	134	PHE	0	0.013	0.009	24.581	-0.009	-0.009	0.000	0.000	0.000	0.000
137	E	135	ARG	1	0.811	0.894	27.246	-0.161	-0.161	0.000	0.000	0.000	0.000
138	E	136	ASN	0	-0.080	-0.058	26.500	-0.017	-0.017	0.000	0.000	0.000	0.000
139	E	137	ALA	0	-0.010	0.027	25.900	-0.001	-0.001	0.000	0.000	0.000	0.000
140	E	138	ARG	1	0.828	0.916	27.620	-0.135	-0.135	0.000	0.000	0.000	0.000
141	E	139	ASN	0	0.038	0.029	28.779	-0.020	-0.020	0.000	0.000	0.000	0.000
142	E	140	GLY	0	0.045	0.018	27.751	0.015	0.015	0.000	0.000	0.000	0.000
143	E	141	VAL	0	-0.022	-0.015	27.795	-0.013	-0.013	0.000	0.000	0.000	0.000
144	E	142	LEU	0	-0.045	-0.012	27.157	0.014	0.014	0.000	0.000	0.000	0.000
145	E	143	ILE	0	0.022	0.022	26.973	-0.013	-0.013	0.000	0.000	0.000	0.000
146	E	144	THR	0	-0.003	-0.015	28.409	0.015	0.015	0.000	0.000	0.000	0.000
147	E	145	GLU	-1	-0.803	-0.923	29.285	0.085	0.085	0.000	0.000	0.000	0.000
148	E	146	GLY	0	-0.011	0.003	31.978	-0.008	-0.008	0.000	0.000	0.000	0.000
149	E	147	SER	0	-0.008	0.007	34.591	0.002	0.002	0.000	0.000	0.000	0.000
150	E	148	VAL	0	0.041	0.028	31.419	0.005	0.005	0.000	0.000	0.000	0.000
151	E	149	LYS	1	0.924	0.948	34.499	-0.097	-0.097	0.000	0.000	0.000	0.000
152	E	150	GLY	0	0.028	0.008	36.252	0.005	0.005	0.000	0.000	0.000	0.000
153	E	151	LEU	0	-0.010	0.008	33.687	0.000	0.000	0.000	0.000	0.000	0.000
154	E	152	GLN	0	0.010	0.002	37.892	-0.002	-0.002	0.000	0.000	0.000	0.000
155	E	153	PRO	0	-0.035	-0.006	37.318	0.002	0.002	0.000	0.000	0.000	0.000
156	E	154	SER	0	0.039	0.043	37.330	-0.005	-0.005	0.000	0.000	0.000	0.000
157	E	155	VAL	0	0.017	0.010	37.300	0.005	0.005	0.000	0.000	0.000	0.000
158	E	156	GLY	0	0.051	0.027	36.297	-0.002	-0.002	0.000	0.000	0.000	0.000
159	E	157	PRO	0	-0.003	0.009	35.426	-0.003	-0.003	0.000	0.000	0.000	0.000
160	E	158	LYS	1	0.973	0.991	36.751	-0.034	-0.034	0.000	0.000	0.000	0.000
161	E	159	GLN	0	-0.011	0.012	35.536	0.002	0.002	0.000	0.000	0.000	0.000
162	E	160	ALA	0	-0.018	-0.006	30.404	0.005	0.005	0.000	0.000	0.000	0.000
163	E	161	SER	0	0.004	-0.002	28.443	-0.009	-0.009	0.000	0.000	0.000	0.000
164	E	162	LEU	0	0.014	0.001	25.624	0.012	0.012	0.000	0.000	0.000	0.000
165	E	163	ASN	0	-0.051	-0.038	23.044	-0.014	-0.014	0.000	0.000	0.000	0.000
166	E	164	GLY	0	0.053	0.025	25.622	-0.010	-0.010	0.000	0.000	0.000	0.000
167	E	165	VAL	0	-0.008	0.014	28.196	-0.003	-0.003	0.000	0.000	0.000	0.000
168	E	166	THR	0	-0.061	-0.050	31.057	0.006	0.006	0.000	0.000	0.000	0.000
169	E	167	LEU	0	-0.021	-0.005	31.227	-0.004	-0.004	0.000	0.000	0.000	0.000
170	E	168	ILE	0	0.005	-0.010	34.448	0.006	0.006	0.000	0.000	0.000	0.000
171	E	169	GLY	0	-0.038	-0.019	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
172	E	170	GLU	-1	-0.935	-0.960	34.806	0.018	0.018	0.000	0.000	0.000	0.000
173	E	171	ALA	0	-0.024	-0.020	32.676	0.003	0.003	0.000	0.000	0.000	0.000
174	E	172	VAL	0	-0.053	-0.024	28.689	0.005	0.005	0.000	0.000	0.000	0.000
175	E	173	LYS	1	0.955	0.981	31.022	-0.072	-0.072	0.000	0.000	0.000	0.000
176	E	174	THR	0	0.022	-0.005	30.904	0.004	0.004	0.000	0.000	0.000	0.000
177	E	175	GLN	0	-0.050	-0.012	32.805	-0.002	-0.002	0.000	0.000	0.000	0.000
178	E	176	PHE	0	-0.046	-0.021	29.230	0.005	0.005	0.000	0.000	0.000	0.000
179	E	177	ASN	0	-0.031	-0.030	33.460	-0.010	-0.010	0.000	0.000	0.000	0.000
180	E	178	TYR	0	0.032	-0.004	31.832	0.010	0.010	0.000	0.000	0.000	0.000
181	E	179	TYR	0	0.012	-0.001	32.381	-0.004	-0.004	0.000	0.000	0.000	0.000
182	E	180	LYS	1	0.928	0.947	32.217	-0.085	-0.085	0.000	0.000	0.000	0.000
183	E	181	LYS	1	0.816	0.932	31.031	-0.151	-0.151	0.000	0.000	0.000	0.000
184	E	182	VAL	0	0.050	0.018	32.524	0.004	0.004	0.000	0.000	0.000	0.000
185	E	183	ASP	-1	-0.827	-0.917	33.462	0.104	0.104	0.000	0.000	0.000	0.000
186	E	184	GLY	0	-0.048	-0.027	33.262	-0.002	-0.002	0.000	0.000	0.000	0.000
187	E	185	VAL	0	-0.055	-0.015	34.210	0.001	0.001	0.000	0.000	0.000	0.000
188	E	186	VAL	0	-0.031	-0.026	35.067	0.002	0.002	0.000	0.000	0.000	0.000
189	E	187	GLN	0	-0.023	-0.016	36.666	-0.004	-0.004	0.000	0.000	0.000	0.000
190	E	188	GLN	0	-0.023	-0.018	38.633	0.000	0.000	0.000	0.000	0.000	0.000
191	E	189	LEU	0	-0.044	-0.017	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
192	E	190	PRO	0	0.016	0.009	40.226	-0.001	-0.001	0.000	0.000	0.000	0.000
193	E	191	GLU	-1	-0.910	-0.949	42.508	0.051	0.051	0.000	0.000	0.000	0.000
194	E	192	THR	0	-0.051	-0.042	40.562	-0.001	-0.001	0.000	0.000	0.000	0.000
195	E	193	TYR	0	0.000	-0.008	44.071	0.000	0.000	0.000	0.000	0.000	0.000
196	E	194	PHE	0	-0.001	-0.002	38.386	0.003	0.003	0.000	0.000	0.000	0.000
197	E	195	THR	0	-0.063	-0.055	39.732	-0.004	-0.004	0.000	0.000	0.000	0.000
198	E	196	GLN	0	-0.048	-0.020	40.079	0.002	0.002	0.000	0.000	0.000	0.000
199	E	197	SER	0	-0.063	-0.084	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
200	E	198	ARG	1	0.744	0.861	38.295	-0.017	-0.017	0.000	0.000	0.000	0.000
201	E	199	ASN	0	0.044	0.016	38.911	0.000	0.000	0.000	0.000	0.000	0.000
202	E	200	LEU	0	-0.017	0.000	40.952	0.001	0.001	0.000	0.000	0.000	0.000
203	E	201	GLN	0	0.012	0.010	42.073	0.001	0.001	0.000	0.000	0.000	0.000
204	E	202	GLU	-1	-0.938	-0.971	39.179	-0.010	-0.010	0.000	0.000	0.000	0.000
205	E	203	PHE	0	-0.036	-0.009	43.163	0.003	0.003	0.000	0.000	0.000	0.000
206	E	204	LYS	1	0.955	0.967	40.456	-0.009	-0.009	0.000	0.000	0.000	0.000
207	E	205	PRO	0	-0.030	-0.008	45.744	0.002	0.002	0.000	0.000	0.000	0.000
208	E	206	ARG	1	0.830	0.902	39.864	-0.021	-0.021	0.000	0.000	0.000	0.000
209	E	207	SER	0	-0.021	-0.044	47.275	0.001	0.001	0.000	0.000	0.000	0.000
210	E	208	GLN	0	0.019	-0.004	50.727	-0.001	-0.001	0.000	0.000	0.000	0.000
211	E	209	MET	0	0.014	0.031	54.103	-0.001	-0.001	0.000	0.000	0.000	0.000
212	E	210	GLU	-1	-0.723	-0.856	48.514	0.015	0.015	0.000	0.000	0.000	0.000
213	E	211	ILE	0	-0.005	-0.005	51.635	-0.001	-0.001	0.000	0.000	0.000	0.000
214	E	212	ASP	-1	-0.742	-0.826	53.973	0.008	0.008	0.000	0.000	0.000	0.000
215	E	213	PHE	0	-0.014	0.002	53.856	-0.001	-0.001	0.000	0.000	0.000	0.000
216	E	214	LEU	0	-0.027	-0.027	50.286	-0.001	-0.001	0.000	0.000	0.000	0.000
217	E	215	GLU	-1	-1.001	-1.001	54.967	0.004	0.004	0.000	0.000	0.000	0.000
218	E	216	LEU	0	-0.044	-0.007	57.908	-0.001	-0.001	0.000	0.000	0.000	0.000
219	E	217	ALA	0	0.003	0.002	60.189	-0.001	-0.001	0.000	0.000	0.000	0.000
220	E	218	MET	0	-0.019	-0.013	61.178	0.001	0.001	0.000	0.000	0.000	0.000
221	E	219	ASP	-1	-0.884	-0.946	62.818	0.005	0.005	0.000	0.000	0.000	0.000
222	E	220	GLU	-1	-0.793	-0.894	64.216	0.004	0.004	0.000	0.000	0.000	0.000
223	E	221	PHE	0	-0.027	-0.016	57.066	0.001	0.001	0.000	0.000	0.000	0.000
224	E	222	ILE	0	-0.051	-0.031	61.632	0.001	0.001	0.000	0.000	0.000	0.000
225	E	223	GLU	-1	-0.859	-0.919	63.678	0.008	0.008	0.000	0.000	0.000	0.000
226	E	224	ARG	1	0.824	0.908	61.108	-0.007	-0.007	0.000	0.000	0.000	0.000
227	E	225	TYR	0	-0.044	-0.055	58.822	0.001	0.001	0.000	0.000	0.000	0.000
228	E	226	LYS	1	0.807	0.910	62.524	-0.010	-0.010	0.000	0.000	0.000	0.000
229	E	227	LEU	0	-0.039	-0.024	58.995	0.001	0.001	0.000	0.000	0.000	0.000
230	E	228	GLU	-1	-0.831	-0.924	63.170	0.009	0.009	0.000	0.000	0.000	0.000
231	E	229	GLY	0	-0.044	-0.016	65.717	0.000	0.000	0.000	0.000	0.000	0.000
232	E	230	TYR	0	0.003	-0.035	60.308	0.000	0.000	0.000	0.000	0.000	0.000
233	E	231	ALA	0	0.042	0.034	60.209	0.000	0.000	0.000	0.000	0.000	0.000
234	E	232	PHE	0	0.073	0.025	55.733	0.000	0.000	0.000	0.000	0.000	0.000
235	E	233	GLU	-1	-0.838	-0.933	58.755	0.008	0.008	0.000	0.000	0.000	0.000
236	E	234	HIS	0	-0.017	0.002	59.439	-0.001	-0.001	0.000	0.000	0.000	0.000
237	E	235	ILE	0	-0.026	-0.023	54.657	0.000	0.000	0.000	0.000	0.000	0.000
238	E	236	VAL	0	-0.065	-0.033	53.520	0.000	0.000	0.000	0.000	0.000	0.000
239	E	237	TYR	0	0.020	-0.008	54.626	-0.001	-0.001	0.000	0.000	0.000	0.000
240	E	238	GLY	0	-0.012	0.022	56.355	-0.001	-0.001	0.000	0.000	0.000	0.000
241	E	239	ASP	-1	-0.815	-0.877	57.122	0.002	0.002	0.000	0.000	0.000	0.000
242	E	240	PHE	0	0.019	-0.004	54.990	0.000	0.000	0.000	0.000	0.000	0.000
243	E	241	SER	0	-0.055	-0.055	60.181	-0.001	-0.001	0.000	0.000	0.000	0.000
244	E	242	HIS	1	0.834	0.912	62.022	-0.002	-0.002	0.000	0.000	0.000	0.000
245	E	243	SER	0	0.056	0.036	60.628	0.000	0.000	0.000	0.000	0.000	0.000
246	E	244	GLN	0	-0.024	-0.006	56.774	0.000	0.000	0.000	0.000	0.000	0.000
247	E	245	LEU	0	0.012	0.009	53.382	0.001	0.001	0.000	0.000	0.000	0.000
248	E	246	GLY	0	-0.010	-0.011	56.629	0.001	0.001	0.000	0.000	0.000	0.000
249	E	247	GLY	0	0.004	-0.011	55.627	0.000	0.000	0.000	0.000	0.000	0.000
250	E	248	LEU	0	-0.001	-0.004	51.744	0.000	0.000	0.000	0.000	0.000	0.000
251	E	249	HIS	0	-0.019	-0.016	50.075	-0.001	-0.001	0.000	0.000	0.000	0.000
252	E	250	LEU	0	0.004	0.004	48.832	0.002	0.002	0.000	0.000	0.000	0.000
253	E	251	LEU	0	-0.006	0.001	43.257	-0.002	-0.002	0.000	0.000	0.000	0.000
254	E	252	ILE	0	0.016	0.011	47.418	-0.002	-0.002	0.000	0.000	0.000	0.000
255	E	253	GLY	0	0.037	0.024	49.741	-0.001	-0.001	0.000	0.000	0.000	0.000
256	E	254	LEU	0	0.008	0.006	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
257	E	255	ALA	0	0.039	0.008	47.865	-0.002	-0.002	0.000	0.000	0.000	0.000
258	E	256	LYS	1	0.785	0.894	49.618	-0.005	-0.005	0.000	0.000	0.000	0.000
259	E	257	ARG	1	0.836	0.898	53.087	0.002	0.002	0.000	0.000	0.000	0.000
260	E	258	PHE	0	0.008	0.006	46.923	-0.001	-0.001	0.000	0.000	0.000	0.000
261	E	259	LYS	1	0.852	0.928	51.460	-0.001	-0.001	0.000	0.000	0.000	0.000
262	E	260	GLU	-1	-0.943	-0.947	52.749	-0.003	-0.003	0.000	0.000	0.000	0.000
263	E	261	SER	0	0.012	-0.019	54.694	-0.001	-0.001	0.000	0.000	0.000	0.000
264	E	262	PRO	0	-0.050	-0.008	50.218	0.001	0.001	0.000	0.000	0.000	0.000
265	E	263	PHE	0	-0.036	-0.017	48.427	0.000	0.000	0.000	0.000	0.000	0.000
266	E	264	GLU	-1	-0.938	-0.967	46.627	-0.016	-0.016	0.000	0.000	0.000	0.000
267	E	265	LEU	0	-0.056	-0.029	44.103	0.002	0.002	0.000	0.000	0.000	0.000
268	E	266	GLU	-1	-0.868	-0.939	42.932	-0.011	-0.011	0.000	0.000	0.000	0.000
269	E	267	ASP	-1	-0.838	-0.928	38.474	0.005	0.005	0.000	0.000	0.000	0.000
270	E	268	PHE	0	0.005	0.000	39.263	-0.001	-0.001	0.000	0.000	0.000	0.000
271	E	269	ILE	0	-0.056	-0.021	36.603	0.000	0.000	0.000	0.000	0.000	0.000
272	E	270	PRO	0	0.023	0.024	34.221	0.004	0.004	0.000	0.000	0.000	0.000
273	E	271	MET	0	-0.007	-0.012	32.766	0.000	0.000	0.000	0.000	0.000	0.000
274	E	272	ASP	-1	-0.795	-0.903	32.242	0.029	0.029	0.000	0.000	0.000	0.000
275	E	273	SER	0	-0.039	-0.033	34.182	0.004	0.004	0.000	0.000	0.000	0.000
276	E	274	THR	0	-0.005	-0.017	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
277	E	275	VAL	0	-0.018	-0.008	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
278	E	276	LYS	1	0.788	0.897	37.054	-0.008	-0.008	0.000	0.000	0.000	0.000
279	E	277	ASN	0	0.022	0.005	41.842	-0.001	-0.001	0.000	0.000	0.000	0.000
280	E	278	TYR	0	0.011	0.007	40.427	0.000	0.000	0.000	0.000	0.000	0.000
281	E	279	PHE	0	0.104	0.051	45.190	0.001	0.001	0.000	0.000	0.000	0.000
282	E	280	ILE	0	-0.043	-0.011	47.475	-0.002	-0.002	0.000	0.000	0.000	0.000
283	E	281	THR	0	0.049	0.015	49.728	0.001	0.001	0.000	0.000	0.000	0.000
284	E	282	ASP	-1	-0.782	-0.857	52.029	-0.005	-0.005	0.000	0.000	0.000	0.000
285	E	283	ALA	0	0.011	0.000	53.410	0.000	0.000	0.000	0.000	0.000	0.000
286	E	284	GLN	0	-0.079	-0.016	55.360	-0.001	-0.001	0.000	0.000	0.000	0.000
287	E	285	THR	0	-0.038	-0.061	58.503	0.000	0.000	0.000	0.000	0.000	0.000
288	E	286	GLY	0	-0.009	0.000	57.675	0.000	0.000	0.000	0.000	0.000	0.000
289	E	287	SER	0	-0.074	-0.036	57.796	0.001	0.001	0.000	0.000	0.000	0.000
290	E	288	SER	0	0.017	-0.004	53.484	-0.001	-0.001	0.000	0.000	0.000	0.000
291	E	289	LYS	1	0.842	0.929	51.828	-0.006	-0.006	0.000	0.000	0.000	0.000
292	E	290	CYS	0	-0.037	-0.008	50.234	0.000	0.000	0.000	0.000	0.000	0.000
293	E	291	VAL	0	0.028	0.015	46.719	0.000	0.000	0.000	0.000	0.000	0.000
294	E	292	CYS	0	-0.048	-0.008	47.984	0.001	0.001	0.000	0.000	0.000	0.000
295	E	293	SER	0	0.023	0.021	46.289	-0.001	-0.001	0.000	0.000	0.000	0.000
296	E	294	VAL	0	-0.016	-0.006	45.047	0.000	0.000	0.000	0.000	0.000	0.000
297	E	295	ILE	0	0.012	0.009	43.700	0.001	0.001	0.000	0.000	0.000	0.000
298	E	296	ASP	-1	-0.756	-0.884	42.555	0.015	0.015	0.000	0.000	0.000	0.000
299	E	297	LEU	0	0.022	0.013	43.740	0.002	0.002	0.000	0.000	0.000	0.000
300	E	298	LEU	0	-0.019	-0.004	46.234	-0.002	-0.002	0.000	0.000	0.000	0.000
301	E	299	LEU	0	-0.016	-0.007	47.821	0.001	0.001	0.000	0.000	0.000	0.000
302	E	300	ASP	-1	-0.776	-0.881	51.320	0.019	0.019	0.000	0.000	0.000	0.000
303	E	301	ASP	-1	-0.845	-0.922	47.090	0.029	0.029	0.000	0.000	0.000	0.000
304	E	302	PHE	0	-0.029	-0.015	50.534	0.000	0.000	0.000	0.000	0.000	0.000
305	E	303	VAL	0	0.001	-0.004	51.908	0.000	0.000	0.000	0.000	0.000	0.000
306	E	304	GLU	-1	-0.879	-0.916	52.457	0.028	0.028	0.000	0.000	0.000	0.000
307	E	305	ILE	0	-0.002	0.019	49.180	0.000	0.000	0.000	0.000	0.000	0.000
308	E	306	ILE	0	-0.034	-0.014	53.844	0.000	0.000	0.000	0.000	0.000	0.000
309	E	307	LYS	1	0.844	0.916	56.704	-0.016	-0.016	0.000	0.000	0.000	0.000
310	E	308	SER	0	-0.085	-0.032	55.573	0.000	0.000	0.000	0.000	0.000	0.000
311	E	309	GLN	0	-0.035	-0.019	55.001	0.001	0.001	0.000	0.000	0.000	0.000
312	E	310	ASP	-1	-0.838	-0.919	59.071	0.018	0.018	0.000	0.000	0.000	0.000
313	E	311	LEU	0	0.019	-0.021	61.830	0.000	0.000	0.000	0.000	0.000	0.000
314	E	312	SER	0	-0.017	-0.020	64.203	-0.001	-0.001	0.000	0.000	0.000	0.000
315	E	313	VAL	0	-0.093	-0.037	61.883	0.000	0.000	0.000	0.000	0.000	0.000
316	E	314	VAL	0	0.040	0.032	64.526	0.000	0.000	0.000	0.000	0.000	0.000
317	E	315	SER	0	-0.002	-0.018	60.352	0.000	0.000	0.000	0.000	0.000	0.000
318	E	316	LYS	1	0.833	0.930	58.093	-0.020	-0.020	0.000	0.000	0.000	0.000
319	E	317	VAL	0	0.002	-0.010	51.745	0.000	0.000	0.000	0.000	0.000	0.000
320	E	318	VAL	0	-0.026	-0.012	52.528	0.001	0.001	0.000	0.000	0.000	0.000
321	E	319	LYS	1	0.880	0.942	48.098	-0.033	-0.033	0.000	0.000	0.000	0.000
322	E	320	VAL	0	0.032	0.018	47.623	0.000	0.000	0.000	0.000	0.000	0.000
323	E	321	THR	0	-0.001	-0.014	43.063	0.000	0.000	0.000	0.000	0.000	0.000
324	E	322	ILE	0	-0.004	-0.012	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
325	E	323	ASP	-1	-0.794	-0.857	37.805	0.040	0.040	0.000	0.000	0.000	0.000
326	E	324	TYR	0	-0.027	-0.035	35.989	0.005	0.005	0.000	0.000	0.000	0.000
327	E	325	THR	0	0.021	0.010	38.773	0.003	0.003	0.000	0.000	0.000	0.000
328	E	326	GLU	-1	-0.855	-0.893	40.705	0.040	0.040	0.000	0.000	0.000	0.000
329	E	327	ILE	0	-0.010	-0.006	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
330	E	328	SER	0	-0.023	-0.008	45.618	0.000	0.000	0.000	0.000	0.000	0.000
331	E	329	PHE	0	0.062	0.028	47.908	-0.001	-0.001	0.000	0.000	0.000	0.000
332	E	330	MET	0	-0.047	0.002	51.543	0.001	0.001	0.000	0.000	0.000	0.000
333	E	331	LEU	0	-0.025	-0.012	54.674	-0.001	-0.001	0.000	0.000	0.000	0.000
334	E	332	TRP	0	0.011	0.007	57.584	0.000	0.000	0.000	0.000	0.000	0.000
335	E	333	CYS	0	-0.039	0.021	61.100	0.000	0.000	0.000	0.000	0.000	0.000
336	E	334	LYS	1	0.820	0.903	64.094	-0.009	-0.009	0.000	0.000	0.000	0.000
337	E	335	ASP	-1	-0.832	-0.923	67.690	0.010	0.010	0.000	0.000	0.000	0.000
338	E	336	GLY	0	0.000	0.008	68.322	0.000	0.000	0.000	0.000	0.000	0.000
339	E	337	HIS	1	0.847	0.928	65.908	-0.010	-0.010	0.000	0.000	0.000	0.000
340	E	338	VAL	0	0.051	0.024	59.530	0.000	0.000	0.000	0.000	0.000	0.000
341	E	339	GLU	-1	-0.908	-0.945	62.808	0.009	0.009	0.000	0.000	0.000	0.000
342	E	340	THR	0	-0.013	-0.026	57.498	-0.001	-0.001	0.000	0.000	0.000	0.000
343	E	341	PHE	0	0.071	0.003	52.826	0.001	0.001	0.000	0.000	0.000	0.000
344	E	342	TYR	0	0.013	0.029	51.949	0.000	0.000	0.000	0.000	0.000	0.000
345	E	343	PRO	0	0.013	0.010	47.415	0.001	0.001	0.000	0.000	0.000	0.000
346	E	344	LYS	1	0.891	0.929	48.877	-0.023	-0.023	0.000	0.000	0.000	0.000
347	E	345	LEU	-1	-0.942	-0.957	45.497	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:-1:ALA )