FMO DATABASE

FMODB ID: R9Y88

Calculation Name: 3KEA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3KEA

Chain ID: A

ChEMBL ID:

UniProt ID: Q6IV60

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	283
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3655538.593136
FMO2-HF: Nuclear repulsion	3541582.560018
FMO2-HF: Total energy	-113956.033118
FMO2-MP2: Total energy	-114285.614628

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(A:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
0.456	1.278	1.8	-1.27	-1.352	-0.004

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.003

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	2	ASP	-1	-0.745	-0.825	3.859	-1.466	-0.602	-0.005	-0.331	-0.527	0.001
4	A	3	LEU	0	-0.012	-0.020	6.306	0.246	0.246	0.000	0.000	0.000	0.000
5	A	4	SER	0	-0.027	-0.031	9.768	0.169	0.169	0.000	0.000	0.000	0.000
6	A	5	ARG	1	0.900	0.933	8.254	1.033	1.033	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.012	0.022	13.264	0.041	0.041	0.000	0.000	0.000	0.000
8	A	7	ASN	0	-0.023	-0.016	14.606	0.030	0.030	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.040	-0.018	15.910	0.015	0.015	0.000	0.000	0.000	0.000
10	A	9	TRP	0	-0.011	0.006	10.584	0.061	0.061	0.000	0.000	0.000	0.000
11	A	10	LYS	1	0.934	0.949	17.447	0.260	0.260	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.039	0.009	19.277	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	12	LYS	1	0.980	0.996	18.934	0.137	0.137	0.000	0.000	0.000	0.000
14	A	13	GLN	0	0.015	0.015	12.748	0.070	0.070	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.062	0.034	15.641	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.987	0.992	17.325	0.050	0.050	0.000	0.000	0.000	0.000
17	A	16	SER	0	-0.011	0.002	15.137	0.025	0.025	0.000	0.000	0.000	0.000
18	A	17	PHE	0	0.020	0.017	10.581	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	LEU	0	0.008	0.010	14.146	0.061	0.061	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.057	-0.035	17.174	0.025	0.025	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.040	-0.021	12.748	0.050	0.050	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.868	0.903	9.480	-0.710	-0.710	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.815	-0.914	9.093	0.906	0.906	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.061	-0.010	11.683	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	24	PHE	0	0.018	0.002	14.607	-0.055	-0.055	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.891	0.957	9.379	-0.714	-0.714	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.032	0.015	10.545	-0.121	-0.121	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.773	-0.878	6.694	-0.236	-0.236	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.012	-0.021	2.269	0.059	0.017	1.805	-0.939	-0.825	-0.005
30	A	29	HIS	0	-0.062	-0.022	5.413	0.261	0.261	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.015	0.004	8.797	0.045	0.045	0.000	0.000	0.000	0.000
32	A	31	HIS	1	0.825	0.917	10.266	0.103	0.103	0.000	0.000	0.000	0.000
33	A	32	SER	0	0.039	-0.003	11.048	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.014	-0.012	13.370	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.021	-0.003	14.681	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	35	TYR	0	0.054	0.038	15.268	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.020	-0.035	10.185	0.013	0.013	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.008	0.001	16.676	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.019	-0.016	19.575	0.004	0.004	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.000	0.000	19.125	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.864	-0.921	20.162	-0.163	-0.163	0.000	0.000	0.000	0.000
42	A	41	ASN	0	0.014	-0.007	22.093	0.009	0.009	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.002	0.005	21.972	0.016	0.016	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.028	-0.007	23.894	0.005	0.005	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.899	0.941	25.534	0.059	0.059	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.014	0.020	17.822	0.009	0.009	0.000	0.000	0.000	0.000
47	A	46	VAL	0	0.068	0.024	21.968	0.011	0.011	0.000	0.000	0.000	0.000
48	A	47	CYS	0	0.005	-0.002	23.041	0.014	0.014	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.077	-0.029	22.018	0.011	0.011	0.000	0.000	0.000	0.000
50	A	49	LEU	0	0.005	0.015	17.696	0.010	0.010	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.001	-0.001	21.243	0.019	0.019	0.000	0.000	0.000	0.000
52	A	51	ASN	0	-0.051	-0.029	24.345	0.012	0.012	0.000	0.000	0.000	0.000
53	A	52	ALA	0	-0.041	-0.014	21.011	0.006	0.006	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.024	0.013	22.826	0.015	0.015	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.004	0.005	19.684	0.013	0.013	0.000	0.000	0.000	0.000
56	A	55	LEU	0	0.024	-0.001	20.840	0.013	0.013	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.904	0.957	23.447	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	57	ASN	0	-0.083	-0.050	18.751	0.028	0.028	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.013	0.016	18.388	0.017	0.017	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.005	-0.002	13.566	0.026	0.026	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.898	-0.960	18.189	0.142	0.142	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.068	-0.024	15.571	0.014	0.014	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.857	-0.889	16.896	0.077	0.077	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.076	0.036	19.971	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	PRO	0	0.007	-0.006	21.471	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	65	LEU	0	0.019	0.009	23.387	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	66	HIS	0	0.017	-0.008	25.600	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	GLN	0	-0.015	-0.009	19.413	0.006	0.006	0.000	0.000	0.000	0.000
69	A	68	ALA	0	-0.009	-0.010	24.261	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.029	-0.010	26.527	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.003	-0.009	25.685	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.063	-0.014	25.082	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	72	GLU	-1	-0.865	-0.929	28.969	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.788	-0.876	30.239	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	74	THR	0	0.020	0.007	30.819	0.001	0.001	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.787	0.880	30.504	0.046	0.046	0.000	0.000	0.000	0.000
77	A	76	ILE	0	0.037	0.028	24.886	0.005	0.005	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.066	0.041	28.746	0.006	0.006	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.915	0.955	30.634	0.023	0.023	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.025	-0.009	28.264	0.004	0.004	0.000	0.000	0.000	0.000
81	A	80	LEU	0	0.012	0.013	25.053	0.005	0.005	0.000	0.000	0.000	0.000
82	A	81	LEU	0	0.002	0.005	29.195	0.006	0.006	0.000	0.000	0.000	0.000
83	A	82	PHE	0	-0.052	-0.033	32.747	0.003	0.003	0.000	0.000	0.000	0.000
84	A	83	SER	0	-0.088	-0.052	28.892	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.020	-0.004	30.552	0.006	0.006	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.053	-0.022	25.978	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.812	-0.882	30.446	0.031	0.031	0.000	0.000	0.000	0.000
88	A	87	ASP	-1	-0.816	-0.912	31.429	0.017	0.017	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.113	-0.087	33.693	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	89	GLN	0	0.042	0.031	26.368	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	90	PHE	0	-0.035	-0.015	30.459	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	91	ASP	-1	-0.734	-0.828	25.256	0.039	0.039	0.000	0.000	0.000	0.000
93	A	92	ASP	-1	-0.857	-0.924	23.280	0.058	0.058	0.000	0.000	0.000	0.000
94	A	93	LYS	1	0.801	0.889	23.445	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	94	GLY	0	-0.052	-0.038	27.754	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.019	0.000	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.055	0.024	30.112	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.015	0.005	29.936	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.017	-0.004	30.891	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	TYR	0	-0.002	-0.002	31.303	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	TYR	0	0.010	-0.030	27.024	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	101	ALA	0	-0.029	0.004	30.837	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	102	VAL	0	-0.039	-0.028	33.066	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.888	-0.925	30.285	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.042	-0.025	30.052	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.046	0.036	32.135	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	106	ASN	0	-0.054	-0.022	30.719	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	107	MET	0	0.056	0.032	35.145	0.004	0.004	0.000	0.000	0.000	0.000
109	A	108	GLN	0	0.012	-0.008	37.389	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	THR	0	-0.008	-0.007	32.181	0.002	0.002	0.000	0.000	0.000	0.000
111	A	110	VAL	0	0.031	0.010	35.588	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	LYS	1	0.844	0.924	37.733	0.013	0.013	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.083	-0.029	34.650	0.001	0.001	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.025	0.001	31.590	0.002	0.002	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.008	0.011	37.814	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.959	0.968	41.352	0.006	0.006	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.801	0.911	36.521	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.011	-0.028	39.530	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	TRP	0	0.120	0.066	41.151	0.001	0.001	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.945	0.977	42.881	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	120	LEU	0	-0.023	0.007	36.510	0.001	0.001	0.000	0.000	0.000	0.000
122	A	121	MET	0	-0.019	0.008	38.561	0.000	0.000	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.020	-0.017	40.783	0.000	0.000	0.000	0.000	0.000	0.000
124	A	123	TYR	0	-0.024	-0.011	37.174	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.063	0.016	35.097	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.913	0.964	32.387	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	126	THR	0	-0.026	-0.014	35.372	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	GLY	0	0.091	0.046	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	TRP	0	-0.005	-0.004	38.451	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.886	0.959	31.825	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.061	-0.013	35.683	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	SER	0	0.012	-0.009	36.969	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	PHE	0	0.033	0.009	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	TYR	0	0.015	0.002	39.617	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	HIS	0	-0.017	-0.019	33.682	0.002	0.002	0.000	0.000	0.000	0.000
136	A	135	ALA	0	0.024	0.010	38.403	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	136	VAL	0	-0.012	-0.015	40.519	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	137	MET	0	-0.055	-0.019	36.992	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.005	-0.015	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.016	-0.005	39.928	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	ASP	-1	-0.776	-0.852	40.237	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	141	VAL	0	0.056	-0.001	42.673	0.001	0.001	0.000	0.000	0.000	0.000
143	A	142	SER	0	-0.036	-0.029	43.291	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.068	-0.044	38.575	0.001	0.001	0.000	0.000	0.000	0.000
145	A	144	VAL	0	-0.001	-0.001	42.892	0.002	0.002	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.034	0.013	45.333	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	TYR	0	-0.115	-0.089	42.148	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	PHE	0	0.007	-0.005	39.391	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.011	-0.005	45.617	0.001	0.001	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.089	-0.044	48.408	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.844	-0.908	45.873	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	ILE	0	-0.058	-0.016	47.955	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	PRO	0	-0.029	-0.001	49.519	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.043	-0.001	52.508	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.056	-0.023	53.583	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	PHE	0	-0.035	-0.033	47.444	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	ASP	-1	-0.875	-0.916	52.756	0.011	0.011	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.006	0.008	46.936	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	ALA	0	0.041	0.008	48.380	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	ILE	0	-0.053	-0.035	42.891	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	LEU	0	0.060	0.033	47.065	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.010	0.014	49.185	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.012	-0.006	44.756	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	CYS	0	-0.043	-0.014	46.035	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	ILE	0	0.058	0.035	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	HIS	0	-0.040	-0.009	46.531	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.040	-0.027	42.970	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	THR	0	0.010	-0.001	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.006	-0.012	48.689	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.832	0.918	45.057	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	170	ASN	0	-0.042	-0.022	43.831	0.000	0.000	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.068	0.044	47.736	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.036	-0.015	43.865	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.079	0.015	49.422	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ASP	-1	-0.886	-0.944	50.276	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	175	MET	0	-0.027	0.009	44.978	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	MET	0	-0.013	-0.013	49.726	0.001	0.001	0.000	0.000	0.000	0.000
178	A	177	ILE	0	0.007	0.010	52.756	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.005	0.011	48.967	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LEU	0	-0.043	-0.023	48.735	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.006	0.006	52.703	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.797	-0.861	55.585	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	182	TYR	0	-0.013	0.001	52.817	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.029	-0.005	54.983	0.001	0.001	0.000	0.000	0.000	0.000
185	A	184	THR	0	0.005	-0.018	57.091	0.001	0.001	0.000	0.000	0.000	0.000
186	A	185	SER	0	-0.080	-0.049	57.499	0.000	0.000	0.000	0.000	0.000	0.000
187	A	186	THR	0	-0.069	-0.049	55.545	0.001	0.001	0.000	0.000	0.000	0.000
188	A	187	ASN	0	0.016	0.026	58.869	0.001	0.001	0.000	0.000	0.000	0.000
189	A	188	THR	0	-0.014	-0.017	60.864	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	ASN	0	-0.041	-0.028	61.644	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	ASN	0	-0.047	-0.009	64.929	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.018	0.020	63.316	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.027	0.011	64.525	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	LEU	0	0.005	0.005	59.420	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.008	-0.012	56.090	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	ILE	0	0.038	0.020	55.999	0.000	0.000	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.003	0.006	53.816	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.788	-0.893	52.067	0.007	0.007	0.000	0.000	0.000	0.000
199	A	198	ILE	0	0.054	0.032	55.200	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	LYS	1	0.879	0.923	54.166	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.016	0.025	51.112	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	ALA	0	0.013	0.011	55.693	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	ILE	0	-0.036	-0.022	57.134	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.915	-0.962	56.546	0.003	0.003	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.102	-0.064	52.885	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	LYS	1	0.758	0.873	56.500	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.839	-0.907	54.519	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.015	-0.008	57.658	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.928	-0.951	56.539	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.006	0.009	52.203	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	LEU	0	-0.047	-0.025	57.009	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLN	0	-0.005	-0.016	60.389	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.026	-0.005	57.748	0.000	0.000	0.000	0.000	0.000	0.000
214	A	213	LEU	0	-0.011	-0.021	56.692	0.001	0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.007	-0.024	60.013	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.889	0.961	62.120	0.003	0.003	0.000	0.000	0.000	0.000
217	A	216	TYR	0	-0.050	-0.035	58.828	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	ASP	-1	-0.829	-0.901	63.383	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	ILE	0	-0.016	-0.004	60.600	0.001	0.001	0.000	0.000	0.000	0.000
220	A	219	ASN	0	0.000	-0.004	62.540	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.007	0.000	63.654	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	TYR	0	0.027	0.001	65.662	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.031	-0.022	62.167	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	ALA	0	-0.017	-0.022	61.654	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ASN	0	-0.063	-0.022	63.102	0.000	0.000	0.000	0.000	0.000	0.000
226	A	225	LEU	0	0.047	0.031	62.651	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.778	-0.899	66.516	0.004	0.004	0.000	0.000	0.000	0.000
228	A	227	ASN	0	-0.072	-0.044	66.207	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.045	0.037	63.977	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.072	-0.030	67.337	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.049	-0.037	70.336	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.889	-0.924	66.305	0.002	0.002	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.780	-0.898	66.212	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.005	-0.008	68.275	0.000	0.000	0.000	0.000	0.000	0.000
235	A	234	GLU	-1	-0.896	-0.929	65.943	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	235	ILE	0	0.063	0.019	62.825	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.024	-0.006	67.004	0.000	0.000	0.000	0.000	0.000	0.000
238	A	237	LYS	1	0.808	0.878	70.113	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	MET	0	-0.017	0.003	63.931	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ILE	0	0.008	0.008	65.968	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	ILE	0	-0.046	-0.028	69.056	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.832	-0.911	71.395	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	LYS	1	0.843	0.913	67.153	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	243	HIS	0	-0.013	-0.014	70.721	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	VAL	0	-0.048	-0.025	72.691	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.849	-0.911	70.719	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	TYR	0	-0.004	-0.026	66.235	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.827	0.896	73.334	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.054	-0.028	76.619	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.816	-0.904	72.775	0.001	0.001	0.000	0.000	0.000	0.000
251	A	250	SER	0	-0.085	-0.044	75.775	0.000	0.000	0.000	0.000	0.000	0.000
252	A	251	TYR	0	-0.066	-0.038	67.293	0.000	0.000	0.000	0.000	0.000	0.000
253	A	252	THR	0	0.004	-0.029	70.135	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.809	0.909	73.019	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	254	ASP	-1	-0.813	-0.901	76.366	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.019	0.021	69.966	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.828	-0.926	73.676	0.005	0.005	0.000	0.000	0.000	0.000
258	A	257	ILE	0	-0.031	-0.007	67.181	0.000	0.000	0.000	0.000	0.000	0.000
259	A	258	VAL	0	0.017	0.022	71.612	0.000	0.000	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.795	0.896	73.766	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	260	ASN	0	-0.110	-0.048	75.036	0.000	0.000	0.000	0.000	0.000	0.000
262	A	261	ASN	0	-0.030	-0.016	73.003	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	LYS	1	0.896	0.922	69.853	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.037	0.022	70.030	0.000	0.000	0.000	0.000	0.000	0.000
265	A	264	ASP	-1	-0.767	-0.853	73.962	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	GLU	-1	-0.819	-0.896	77.007	0.004	0.004	0.000	0.000	0.000	0.000
267	A	266	ILE	0	0.015	0.012	73.582	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	ILE	0	0.012	0.006	74.725	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.067	-0.029	78.178	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.872	0.939	78.877	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	270	ASN	0	-0.028	-0.006	77.072	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	LYS	1	0.924	0.965	80.024	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.827	-0.936	77.037	0.001	0.001	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.043	0.023	74.239	0.000	0.000	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.880	0.927	77.479	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.051	-0.013	79.894	0.000	0.000	0.000	0.000	0.000	0.000
277	A	276	MET	0	-0.006	-0.001	73.947	0.000	0.000	0.000	0.000	0.000	0.000
278	A	277	TYR	0	0.074	0.042	77.169	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	VAL	0	-0.005	-0.010	78.689	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.024	-0.016	79.598	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.025	0.002	76.121	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	VAL	0	0.012	0.020	78.391	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	LYS	1	0.818	0.919	80.975	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)