FMO DATABASE

FMODB ID: NN9QQ

Calculation Name: 3EEG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EEG

Chain ID: A

ChEMBL ID:

UniProt ID:

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:

Apendix: None

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3666964.012075
FMO2-HF: Nuclear repulsion	3561923.494102
FMO2-HF: Total energy	-105040.517973
FMO2-MP2: Total energy	-105342.678569

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:2:GLY)

Summations of interaction energy for fragment #1(A:2: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.
-11.423	-7.545	3.718	-4.008	-3.589	-0.036

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.024

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	4	ARG	1	0.804	0.867	3.805	2.046	3.380	-0.006	-0.683	-0.645	0.004
4	A	5	ILE	0	-0.029	-0.014	6.204	0.629	0.629	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.062	-0.046	8.926	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.025	0.006	12.175	0.119	0.119	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.036	-0.029	14.853	0.013	0.013	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.792	-0.913	18.442	-0.268	-0.268	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.021	-0.026	20.908	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.026	0.016	24.198	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.027	-0.013	26.081	0.019	0.019	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.720	0.858	26.629	0.245	0.245	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.822	-0.933	28.001	-0.187	-0.187	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.027	0.003	31.118	0.006	0.006	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.012	-0.013	32.483	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	ASN	0	0.028	0.009	36.654	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	25	THR	0	-0.019	-0.035	36.142	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	26	GLU	-1	-0.883	-0.950	35.021	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.848	-0.914	34.162	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	28	LYS	1	0.964	0.982	31.392	0.155	0.155	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.004	0.008	29.910	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.024	-0.011	29.332	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	31	VAL	0	0.041	0.023	27.049	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	32	ALA	0	0.038	0.018	25.673	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	33	LYS	1	0.865	0.930	24.561	0.194	0.194	0.000	0.000	0.000	0.000
26	A	34	ALA	0	0.008	0.015	24.152	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	35	LEU	0	0.031	0.005	21.596	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.846	-0.925	20.083	-0.435	-0.435	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.864	-0.908	19.574	-0.260	-0.260	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.039	-0.014	17.800	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	39	GLY	0	0.018	0.017	15.545	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.002	0.020	14.757	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.790	-0.874	13.178	-1.134	-1.134	0.000	0.000	0.000	0.000
34	A	42	VAL	0	-0.031	-0.016	16.228	0.034	0.034	0.000	0.000	0.000	0.000
35	A	43	ILE	0	0.014	0.017	19.393	0.012	0.012	0.000	0.000	0.000	0.000
36	A	44	GLU	-1	-0.789	-0.888	22.475	-0.243	-0.243	0.000	0.000	0.000	0.000
37	A	45	ALA	0	-0.033	-0.011	25.404	0.018	0.018	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.031	0.003	28.538	0.018	0.018	0.000	0.000	0.000	0.000
39	A	47	PHE	0	0.011	0.006	30.997	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	48	PRO	0	0.000	-0.011	32.710	0.013	0.013	0.000	0.000	0.000	0.000
41	A	49	VAL	0	-0.021	-0.007	35.747	0.007	0.007	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.106	-0.029	37.774	0.011	0.011	0.000	0.000	0.000	0.000
43	A	51	SER	0	0.027	-0.012	39.507	0.009	0.009	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.053	0.006	40.052	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	53	GLY	0	0.033	0.020	40.525	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	54	ASP	-1	-0.830	-0.888	36.080	-0.146	-0.146	0.000	0.000	0.000	0.000
47	A	55	PHE	0	-0.007	-0.006	35.588	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	56	ASN	0	-0.010	-0.011	36.110	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.016	-0.001	34.996	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.017	0.008	30.827	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.009	0.003	31.714	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.841	-0.889	33.173	-0.162	-0.162	0.000	0.000	0.000	0.000
53	A	61	ILE	0	0.003	0.004	27.743	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	62	THR	0	-0.098	-0.059	28.438	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	63	LYS	1	0.826	0.909	29.496	0.155	0.155	0.000	0.000	0.000	0.000
56	A	64	ALA	0	-0.035	-0.008	30.290	0.000	0.000	0.000	0.000	0.000	0.000
57	A	65	VAL	0	-0.027	-0.018	24.129	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.040	-0.040	24.657	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	67	ARG	1	0.786	0.902	16.546	0.554	0.554	0.000	0.000	0.000	0.000
60	A	68	PRO	0	-0.031	0.006	18.923	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.044	-0.047	18.846	0.043	0.043	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.008	-0.011	21.517	0.002	0.002	0.000	0.000	0.000	0.000
63	A	71	CYS	0	-0.041	-0.012	23.444	0.013	0.013	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.024	0.020	25.497	0.021	0.021	0.000	0.000	0.000	0.000
65	A	73	LEU	0	0.006	0.006	28.486	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	74	THR	0	0.020	-0.007	30.113	0.011	0.011	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.913	0.975	32.453	0.132	0.132	0.000	0.000	0.000	0.000
68	A	76	ALA	0	0.057	0.044	33.469	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.808	0.877	34.864	0.142	0.142	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.838	-0.911	37.414	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	79	ALA	0	-0.007	-0.011	38.201	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.761	-0.885	36.364	-0.144	-0.144	0.000	0.000	0.000	0.000
73	A	81	ILE	0	0.013	0.027	32.694	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.012	-0.010	34.474	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	83	ILE	0	0.008	0.026	36.932	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	84	ALA	0	0.012	-0.015	32.160	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.018	0.004	32.680	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	86	GLU	-1	-0.876	-0.932	33.752	-0.146	-0.146	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.074	-0.033	33.890	0.002	0.002	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.022	0.004	28.076	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	89	ARG	1	0.799	0.912	30.429	0.150	0.150	0.000	0.000	0.000	0.000
82	A	90	PHE	0	-0.054	-0.032	32.007	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.005	0.009	26.818	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.917	0.956	24.411	0.279	0.279	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.873	0.917	19.642	0.521	0.521	0.000	0.000	0.000	0.000
86	A	94	SER	0	0.031	0.032	23.591	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	95	ARG	1	0.848	0.891	17.617	0.547	0.547	0.000	0.000	0.000	0.000
88	A	96	ILE	0	0.018	0.025	25.104	0.017	0.017	0.000	0.000	0.000	0.000
89	A	97	HIS	1	0.878	0.956	23.910	0.291	0.291	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.030	-0.049	26.884	0.026	0.026	0.000	0.000	0.000	0.000
91	A	99	GLY	0	0.059	0.039	28.089	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.052	-0.029	30.262	0.014	0.014	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.028	-0.009	31.653	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	102	SER	0	0.040	0.004	30.298	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	103	SER	0	-0.015	-0.024	32.507	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.843	-0.925	34.263	-0.091	-0.091	0.000	0.000	0.000	0.000
97	A	105	ILE	0	-0.032	-0.029	35.979	0.002	0.002	0.000	0.000	0.000	0.000
98	A	106	HIS	0	-0.042	-0.027	34.206	0.006	0.006	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.044	-0.022	35.442	0.001	0.001	0.000	0.000	0.000	0.000
100	A	108	GLU	-1	-0.948	-0.962	39.021	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	109	HIS	0	-0.013	-0.006	41.324	0.002	0.002	0.000	0.000	0.000	0.000
102	A	110	LYS	1	0.943	0.957	43.553	0.074	0.074	0.000	0.000	0.000	0.000
103	A	111	LEU	0	-0.057	-0.026	41.230	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	ARG	1	0.828	0.891	34.843	0.119	0.119	0.000	0.000	0.000	0.000
105	A	113	SER	0	-0.005	0.011	41.961	0.004	0.004	0.000	0.000	0.000	0.000
106	A	114	THR	0	-0.052	-0.015	39.808	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	ARG	1	1.054	1.026	41.602	0.077	0.077	0.000	0.000	0.000	0.000
108	A	116	GLU	-1	-0.749	-0.864	36.249	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	117	ASN	0	-0.013	-0.009	36.978	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.031	-0.010	38.357	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.024	0.025	34.351	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.861	-0.922	33.065	-0.161	-0.161	0.000	0.000	0.000	0.000
113	A	121	MET	0	-0.085	-0.053	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.010	0.006	31.276	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	123	VAL	0	0.037	0.013	31.299	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	124	ALA	0	-0.029	-0.018	32.512	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	125	ALA	0	0.011	0.006	32.573	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	126	VAL	0	0.003	0.007	27.603	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.881	0.947	30.283	0.197	0.197	0.000	0.000	0.000	0.000
120	A	128	GLN	0	-0.080	-0.046	32.043	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	129	ALA	0	0.031	0.008	29.806	0.001	0.001	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.826	0.892	23.793	0.366	0.366	0.000	0.000	0.000	0.000
123	A	131	LYS	1	0.850	0.930	29.375	0.169	0.169	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.052	-0.025	31.758	0.009	0.009	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.017	0.015	27.683	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	HIS	0	-0.047	0.016	23.978	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.768	-0.846	19.577	-0.620	-0.620	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.014	-0.026	23.307	0.033	0.033	0.000	0.000	0.000	0.000
129	A	137	GLU	-1	-0.815	-0.887	20.855	-0.457	-0.457	0.000	0.000	0.000	0.000
130	A	138	PHE	0	0.010	-0.004	23.552	0.032	0.032	0.000	0.000	0.000	0.000
131	A	139	PHE	0	0.006	-0.005	24.521	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.022	-0.007	25.805	0.015	0.015	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.786	-0.895	27.760	-0.145	-0.145	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.779	-0.876	29.608	-0.108	-0.108	0.000	0.000	0.000	0.000
135	A	143	ALA	0	0.065	0.060	25.886	0.011	0.011	0.000	0.000	0.000	0.000
136	A	144	GLY	0	0.008	-0.007	27.059	0.008	0.008	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.820	0.885	27.930	0.113	0.113	0.000	0.000	0.000	0.000
138	A	146	ALA	0	-0.022	0.005	29.543	0.008	0.008	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.754	-0.887	30.661	-0.092	-0.092	0.000	0.000	0.000	0.000
140	A	148	GLN	0	0.007	0.001	26.885	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	149	ALA	0	0.039	0.028	28.168	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	150	PHE	0	-0.016	-0.024	30.042	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.023	-0.010	25.518	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	152	ALA	0	0.016	0.004	25.780	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.869	0.928	26.802	0.097	0.097	0.000	0.000	0.000	0.000
146	A	154	MET	0	0.030	0.021	28.570	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	155	VAL	0	-0.016	-0.021	22.211	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.822	-0.880	25.155	-0.189	-0.189	0.000	0.000	0.000	0.000
149	A	157	ALA	0	0.009	0.011	26.102	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	158	VAL	0	-0.031	-0.025	25.162	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	159	ILE	0	0.010	0.004	21.116	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	160	GLU	-1	-0.920	-0.953	24.599	-0.231	-0.231	0.000	0.000	0.000	0.000
153	A	161	ALA	0	-0.137	-0.079	27.354	0.008	0.008	0.000	0.000	0.000	0.000
154	A	162	GLY	0	-0.013	-0.015	25.866	0.011	0.011	0.000	0.000	0.000	0.000
155	A	163	ALA	0	-0.037	-0.012	24.133	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	164	ASP	-1	-0.799	-0.868	19.789	-0.446	-0.446	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.031	-0.019	17.767	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	166	VAL	0	0.024	0.020	19.824	0.051	0.051	0.000	0.000	0.000	0.000
159	A	167	ASN	0	-0.101	-0.072	20.329	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	168	ILE	0	0.020	0.008	21.138	0.036	0.036	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.045	0.045	22.613	0.005	0.005	0.000	0.000	0.000	0.000
162	A	170	ASP	-1	-0.780	-0.900	24.563	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	171	THR	0	0.003	-0.019	26.197	0.005	0.005	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.049	-0.019	29.178	0.009	0.009	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.038	0.026	27.725	0.005	0.005	0.000	0.000	0.000	0.000
166	A	174	TYR	0	-0.066	-0.036	28.805	0.012	0.012	0.000	0.000	0.000	0.000
167	A	175	MET	0	-0.076	0.005	25.471	0.010	0.010	0.000	0.000	0.000	0.000
168	A	176	LEU	0	0.009	0.012	26.203	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	PRO	0	0.043	0.014	20.887	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	178	TRP	0	0.017	0.001	21.156	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	179	GLN	0	0.053	0.050	22.218	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	180	TYR	0	0.021	-0.021	19.528	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	181	GLY	0	-0.013	-0.020	18.814	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.937	-0.985	19.284	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.764	0.902	21.776	0.122	0.122	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.011	-0.014	16.262	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	185	LYS	1	0.958	0.989	17.490	0.007	0.007	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.014	0.007	18.708	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.029	0.007	20.570	0.000	0.000	0.000	0.000	0.000	0.000
180	A	188	MET	0	-0.062	-0.036	13.937	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	189	ASP	-1	-0.926	-0.963	18.352	-0.098	-0.098	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.105	-0.068	20.737	0.031	0.031	0.000	0.000	0.000	0.000
183	A	191	VAL	0	-0.040	0.009	21.375	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	SER	0	-0.035	-0.052	21.955	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	193	ASN	0	-0.037	-0.036	21.511	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.020	0.011	17.185	-0.038	-0.038	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.899	-0.938	15.912	-0.421	-0.421	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.805	0.906	15.894	0.248	0.248	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.024	0.009	17.189	0.020	0.020	0.000	0.000	0.000	0.000
190	A	198	ILE	0	-0.054	-0.010	13.253	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.063	0.037	15.693	0.064	0.064	0.000	0.000	0.000	0.000
192	A	200	SER	0	-0.017	-0.026	15.745	-0.106	-0.106	0.000	0.000	0.000	0.000
193	A	201	ALA	0	-0.005	-0.008	16.996	0.056	0.056	0.000	0.000	0.000	0.000
194	A	202	HIS	0	0.005	-0.008	18.616	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	203	CYS	0	-0.035	-0.004	20.110	0.025	0.025	0.000	0.000	0.000	0.000
196	A	204	HIS	0	0.010	0.021	23.160	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	205	ASN	0	0.020	-0.002	25.566	0.010	0.010	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.776	-0.851	27.057	-0.095	-0.095	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.027	-0.013	29.052	0.010	0.010	0.000	0.000	0.000	0.000
200	A	208	GLY	0	-0.037	-0.009	27.439	0.010	0.010	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.033	-0.021	24.273	0.010	0.010	0.000	0.000	0.000	0.000
202	A	210	ALA	0	0.077	0.043	22.648	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	211	THR	0	-0.016	-0.051	17.960	-0.037	-0.037	0.000	0.000	0.000	0.000
204	A	212	ALA	0	-0.010	-0.014	18.027	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	213	ASN	0	0.012	-0.007	18.863	0.017	0.017	0.000	0.000	0.000	0.000
206	A	214	SER	0	0.023	-0.005	16.667	-0.029	-0.029	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.008	-0.005	13.072	-0.057	-0.057	0.000	0.000	0.000	0.000
208	A	216	ALA	0	-0.004	0.012	14.230	0.006	0.006	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.037	0.018	15.845	0.004	0.004	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.042	-0.020	10.556	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	219	GLN	0	-0.048	-0.030	10.858	-0.050	-0.050	0.000	0.000	0.000	0.000
212	A	220	ASN	0	-0.073	-0.044	12.322	0.081	0.081	0.000	0.000	0.000	0.000
213	A	221	GLY	0	-0.012	0.004	11.873	0.019	0.019	0.000	0.000	0.000	0.000
214	A	222	ALA	0	0.001	0.018	12.609	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	223	ARG	1	0.927	0.949	9.430	1.379	1.379	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.001	0.010	11.645	-0.218	-0.218	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.032	0.014	13.306	0.087	0.087	0.000	0.000	0.000	0.000
218	A	226	GLU	-1	-0.858	-0.907	15.892	-0.347	-0.347	0.000	0.000	0.000	0.000
219	A	227	CYS	0	-0.095	-0.051	18.086	0.020	0.020	0.000	0.000	0.000	0.000
220	A	228	THR	0	0.010	0.004	20.715	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.026	0.015	22.561	0.004	0.004	0.000	0.000	0.000	0.000
222	A	230	ASN	0	-0.065	-0.067	23.629	0.023	0.023	0.000	0.000	0.000	0.000
223	A	231	GLY	0	0.028	0.015	23.939	0.015	0.015	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.037	-0.003	25.003	0.010	0.010	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.038	0.009	27.508	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.968	-0.972	29.920	-0.113	-0.113	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.760	0.839	30.899	0.114	0.114	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.006	0.014	31.127	0.005	0.005	0.000	0.000	0.000	0.000
229	A	237	GLY	0	0.017	0.027	28.718	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ASN	0	-0.048	-0.031	24.293	0.002	0.002	0.000	0.000	0.000	0.000
231	A	239	THR	0	0.064	0.021	18.626	0.026	0.026	0.000	0.000	0.000	0.000
232	A	240	ALA	0	0.052	0.022	21.600	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.018	-0.003	16.781	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	242	GLU	-1	-0.761	-0.885	17.236	-0.217	-0.217	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.873	-0.899	17.656	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.022	0.010	13.895	0.017	0.017	0.000	0.000	0.000	0.000
237	A	245	VAL	0	-0.007	0.000	12.439	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	246	MET	0	-0.001	-0.001	12.629	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	ALA	0	-0.004	0.003	14.386	0.071	0.071	0.000	0.000	0.000	0.000
240	A	248	MET	0	0.001	-0.020	9.234	0.005	0.005	0.000	0.000	0.000	0.000
241	A	249	GLU	-1	-0.856	-0.905	9.579	0.018	0.018	0.000	0.000	0.000	0.000
242	A	250	CYS	0	-0.105	-0.056	10.693	0.160	0.160	0.000	0.000	0.000	0.000
243	A	251	HIS	0	-0.014	-0.001	11.303	0.141	0.141	0.000	0.000	0.000	0.000
244	A	252	LYS	1	0.845	0.919	6.474	-0.280	-0.280	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.954	-0.975	6.861	1.539	1.539	0.000	0.000	0.000	0.000
246	A	254	THR	0	-0.032	-0.011	8.509	0.182	0.182	0.000	0.000	0.000	0.000
247	A	255	LEU	0	-0.039	-0.015	8.201	0.033	0.033	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.011	0.022	4.443	0.023	0.063	-0.001	-0.017	-0.022	0.000
249	A	257	LEU	0	-0.063	-0.049	3.490	-1.653	-0.896	0.079	-0.490	-0.347	-0.003
250	A	258	GLU	-1	-0.885	-0.945	2.158	-13.473	-11.701	3.647	-2.818	-2.602	-0.037
251	A	259	THR	0	0.086	0.018	5.290	-0.023	-0.048	-0.001	0.000	0.027	0.000
252	A	260	GLY	0	-0.064	0.003	8.814	0.107	0.107	0.000	0.000	0.000	0.000
253	A	261	ILE	0	0.017	0.010	10.735	0.159	0.159	0.000	0.000	0.000	0.000
254	A	262	ASN	0	-0.059	-0.033	12.706	0.051	0.051	0.000	0.000	0.000	0.000
255	A	263	HIS	0	0.089	0.014	10.526	0.101	0.101	0.000	0.000	0.000	0.000
256	A	264	LYS	1	0.949	0.985	15.755	0.111	0.111	0.000	0.000	0.000	0.000
257	A	265	LYS	1	0.813	0.887	18.941	0.247	0.247	0.000	0.000	0.000	0.000
258	A	266	LEU	0	0.057	0.026	16.781	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	267	VAL	0	0.053	0.024	19.962	0.003	0.003	0.000	0.000	0.000	0.000
260	A	268	PRO	0	-0.013	0.004	22.886	0.002	0.002	0.000	0.000	0.000	0.000
261	A	269	ILE	0	0.007	0.004	21.456	0.007	0.007	0.000	0.000	0.000	0.000
262	A	270	SER	0	-0.005	0.002	22.811	0.004	0.004	0.000	0.000	0.000	0.000
263	A	271	HIS	0	-0.032	-0.023	24.663	0.017	0.017	0.000	0.000	0.000	0.000
264	A	272	LEU	0	-0.023	0.000	27.583	0.007	0.007	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.034	0.005	25.765	0.007	0.007	0.000	0.000	0.000	0.000
266	A	274	SER	0	0.031	-0.004	28.239	0.010	0.010	0.000	0.000	0.000	0.000
267	A	275	THR	0	-0.015	0.002	29.843	0.011	0.011	0.000	0.000	0.000	0.000
268	A	276	LEU	0	-0.059	-0.019	31.958	0.007	0.007	0.000	0.000	0.000	0.000
269	A	277	MET	0	-0.076	-0.049	30.107	0.002	0.002	0.000	0.000	0.000	0.000
270	A	278	ARG	1	0.810	0.918	33.380	0.104	0.104	0.000	0.000	0.000	0.000
271	A	279	MET	0	0.004	0.037	27.954	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)