FMO DATABASE

FMODB ID: ZV2LN

Calculation Name: 3LJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LJC

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9M0

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2720827.802637
FMO2-HF: Nuclear repulsion	2623982.905001
FMO2-HF: Total energy	-96844.897636
FMO2-MP2: Total energy	-97121.813677

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
133.633	140.453	2.157	-2.957	-6.02	0.007

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.936 / q_NPA : -0.977

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	9	ILE	0	0.075	0.034	2.539	-2.795	-0.149	0.652	-1.355	-1.943	0.005
4	A	10	GLU	-1	-0.959	-1.006	5.819	27.243	27.243	0.000	0.000	0.000	0.000
5	A	11	ILE	0	-0.004	0.001	9.446	-0.995	-0.995	0.000	0.000	0.000	0.000
6	A	12	PRO	0	0.022	-0.004	11.762	-0.504	-0.504	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.021	-0.018	14.433	0.714	0.714	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.024	-0.010	16.564	-1.096	-1.096	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.006	0.007	19.082	0.187	0.187	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.037	-0.023	19.432	-0.497	-0.497	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.882	0.927	22.793	-11.782	-11.782	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.863	-0.943	26.099	10.557	10.557	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.042	-0.006	22.519	-0.119	-0.119	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.042	0.011	18.488	0.303	0.303	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.021	-0.004	17.803	-0.376	-0.376	0.000	0.000	0.000	0.000
16	A	22	TYR	0	0.007	-0.005	16.752	0.687	0.687	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.014	-0.018	12.794	-0.299	-0.299	0.000	0.000	0.000	0.000
18	A	24	HIS	0	0.014	0.010	13.636	-1.906	-1.906	0.000	0.000	0.000	0.000
19	A	25	MET	0	-0.021	0.015	17.366	-1.045	-1.045	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.009	-0.017	19.503	0.423	0.423	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.007	-0.009	21.868	-0.738	-0.738	0.000	0.000	0.000	0.000
22	A	28	PRO	0	-0.071	-0.030	23.518	0.272	0.272	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.026	0.019	21.023	-0.285	-0.285	0.000	0.000	0.000	0.000
24	A	30	PHE	0	0.007	-0.005	25.589	-0.119	-0.119	0.000	0.000	0.000	0.000
25	A	31	VAL	0	0.013	0.009	24.814	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.039	0.011	28.148	-0.164	-0.164	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.867	0.938	26.407	-11.062	-11.062	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.913	-0.963	29.331	9.349	9.349	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.961	0.969	26.729	-10.142	-10.142	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.019	0.007	24.304	0.269	0.269	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.039	0.007	24.038	0.500	0.500	0.000	0.000	0.000	0.000
32	A	38	ARG	1	1.011	0.999	25.167	-10.037	-10.037	0.000	0.000	0.000	0.000
33	A	39	CYS	0	0.005	0.012	19.923	0.421	0.421	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.007	-0.018	20.442	0.615	0.615	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.971	-0.976	21.748	11.616	11.616	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.008	0.006	20.837	0.268	0.268	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.019	0.010	16.638	0.633	0.633	0.000	0.000	0.000	0.000
38	A	44	MET	0	-0.014	0.005	17.348	1.017	1.017	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.941	-0.981	18.897	14.260	14.260	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.069	-0.026	12.423	-0.273	-0.273	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.958	-0.993	11.196	26.518	26.518	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.877	0.949	13.568	-15.955	-15.955	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.969	1.004	8.246	-31.644	-31.644	0.000	0.000	0.000	0.000
44	A	50	ILE	0	0.008	-0.006	13.341	-0.380	-0.380	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.008	0.031	10.549	1.451	1.451	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.034	-0.030	13.387	-1.623	-1.623	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.043	0.023	14.548	0.412	0.412	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.015	0.024	17.164	-0.698	-0.698	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.017	-0.009	20.220	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.928	0.959	21.594	-12.116	-12.116	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.979	-0.990	25.254	10.221	10.221	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.007	-0.001	28.918	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.061	0.056	28.709	0.092	0.092	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.049	-0.031	28.680	-0.307	-0.307	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.915	-0.984	28.858	9.501	9.501	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.912	-0.940	29.095	10.201	10.201	0.000	0.000	0.000	0.000
57	A	63	PRO	0	-0.089	-0.038	24.263	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.064	0.039	25.306	0.097	0.097	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.004	-0.017	21.037	0.404	0.404	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.021	-0.015	20.458	0.817	0.817	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.899	-0.956	22.510	11.068	11.068	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.031	-0.017	18.238	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.024	0.008	17.386	-0.251	-0.251	0.000	0.000	0.000	0.000
64	A	70	THR	0	-0.001	-0.007	13.175	0.292	0.292	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.002	-0.001	11.158	1.212	1.212	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.024	0.014	11.817	-1.340	-1.340	0.000	0.000	0.000	0.000
67	A	73	THR	0	-0.036	-0.044	11.930	1.623	1.623	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.049	0.029	7.980	-1.279	-1.279	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.002	-0.012	11.224	0.163	0.163	0.000	0.000	0.000	0.000
70	A	76	SER	0	0.027	0.035	13.788	-0.576	-0.576	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.006	-0.009	15.223	-1.109	-1.109	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.014	-0.002	18.850	-0.185	-0.185	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.069	-0.039	21.375	-0.947	-0.947	0.000	0.000	0.000	0.000
74	A	80	MET	0	0.008	-0.001	23.683	0.340	0.340	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.013	0.009	26.305	-0.290	-0.290	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.993	0.993	30.102	-10.046	-10.046	0.000	0.000	0.000	0.000
77	A	83	LEU	0	0.001	0.010	32.655	-0.167	-0.167	0.000	0.000	0.000	0.000
78	A	84	PRO	0	-0.014	-0.015	35.344	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.916	-0.957	36.452	8.519	8.519	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.019	-0.003	36.030	0.004	0.004	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.054	-0.013	31.661	0.322	0.322	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.004	-0.023	27.342	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.965	0.991	28.517	-10.210	-10.210	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.004	-0.010	22.368	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.047	-0.015	23.871	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.003	-0.001	18.726	0.331	0.331	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.878	-0.939	16.537	17.952	17.952	0.000	0.000	0.000	0.000
88	A	94	GLY	0	-0.014	0.005	15.165	0.952	0.952	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.038	-0.019	10.449	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	96	GLN	0	0.056	0.010	6.614	3.667	3.667	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.795	0.888	9.776	-20.346	-20.346	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.017	0.000	6.972	2.936	2.936	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.966	0.973	7.208	-23.044	-23.044	0.000	0.000	0.000	0.000
94	A	100	ILE	0	-0.012	-0.006	8.459	1.360	1.360	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.100	-0.067	8.890	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.001	-0.017	11.055	-1.293	-1.293	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.005	0.011	13.757	0.963	0.963	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.079	-0.052	15.962	-0.615	-0.615	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.862	-0.929	19.081	12.358	12.358	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.071	-0.037	19.071	0.345	0.345	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.002	0.010	22.315	0.044	0.044	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.985	-0.995	24.578	10.676	10.676	0.000	0.000	0.000	0.000
103	A	109	HIS	0	0.024	0.013	19.443	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	110	PHE	0	0.008	0.002	18.370	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	111	SER	0	0.014	0.033	15.631	1.204	1.204	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.018	-0.020	12.854	-0.777	-0.777	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.961	0.995	9.138	-19.826	-19.826	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.017	0.018	5.998	-1.971	-1.971	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-1.004	-0.959	3.520	29.208	29.457	0.002	-0.054	-0.197	0.000
110	A	116	TYR	0	0.050	0.001	2.460	-3.414	0.410	1.504	-1.538	-3.790	0.002
111	A	117	LEU	0	-0.055	0.002	4.374	-2.345	-2.244	-0.001	-0.010	-0.090	0.000
112	A	118	GLU	-1	-0.944	-0.975	6.122	34.920	34.920	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.037	-0.029	8.125	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.016	0.027	11.046	-1.444	-1.444	0.000	0.000	0.000	0.000
115	A	121	THR	0	0.008	-0.003	14.573	0.069	0.069	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.050	-0.027	17.854	0.010	0.010	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.882	-0.955	20.690	11.397	11.397	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.890	-0.945	20.218	15.580	15.580	0.000	0.000	0.000	0.000
119	A	125	ARG	1	0.923	0.964	23.985	-10.646	-10.646	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.903	-0.956	26.404	10.975	10.975	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.016	0.004	19.539	-0.196	-0.196	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.931	-0.952	24.907	11.441	11.441	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.076	-0.041	26.955	-0.296	-0.296	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.016	0.029	24.234	-0.255	-0.255	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.057	0.032	23.873	-0.121	-0.121	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.901	0.944	26.822	-10.894	-10.894	0.000	0.000	0.000	0.000
127	A	133	THR	0	-0.043	-0.033	30.292	-0.424	-0.424	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.062	0.025	27.341	-0.268	-0.268	0.000	0.000	0.000	0.000
129	A	135	ILE	0	-0.017	-0.009	27.836	-0.230	-0.230	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.034	-0.013	30.246	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.071	0.029	31.713	-0.192	-0.192	0.000	0.000	0.000	0.000
132	A	138	PHE	0	0.037	0.003	28.497	-0.241	-0.241	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.933	-0.964	32.114	8.900	8.900	0.000	0.000	0.000	0.000
134	A	140	GLY	0	-0.046	-0.035	34.907	-0.278	-0.278	0.000	0.000	0.000	0.000
135	A	141	TYR	0	0.001	0.010	31.733	-0.174	-0.174	0.000	0.000	0.000	0.000
136	A	142	ILE	0	0.038	0.023	33.162	-0.263	-0.263	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.858	0.930	35.791	-8.586	-8.586	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.064	-0.035	38.578	-0.348	-0.348	0.000	0.000	0.000	0.000
139	A	145	ASN	0	0.004	0.025	34.825	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.819	0.895	37.535	-7.840	-7.840	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.950	0.974	35.199	-8.209	-8.209	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.020	0.025	31.246	0.065	0.065	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.013	0.005	31.861	-0.269	-0.269	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.001	-0.015	33.341	0.220	0.220	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.927	-0.961	33.847	8.853	8.853	0.000	0.000	0.000	0.000
146	A	152	VAL	0	-0.001	-0.006	28.401	0.157	0.157	0.000	0.000	0.000	0.000
147	A	153	LEU	0	-0.024	0.013	28.680	0.382	0.382	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.066	0.002	29.843	0.202	0.202	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.050	-0.029	27.505	0.085	0.085	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.067	-0.041	23.481	0.404	0.404	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.018	0.022	26.250	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.066	-0.030	26.981	0.170	0.170	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.050	-0.027	20.929	0.238	0.238	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.902	-0.944	19.784	15.447	15.447	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.853	-0.934	16.126	19.705	19.705	0.000	0.000	0.000	0.000
156	A	162	PRO	0	0.091	0.056	18.414	-0.382	-0.382	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.008	-0.002	15.583	-0.458	-0.458	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.952	0.981	17.349	-16.799	-16.799	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.030	-0.009	18.694	-0.754	-0.754	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.024	-0.004	19.803	-0.658	-0.658	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.778	-0.871	16.495	17.854	17.854	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.042	-0.020	20.108	-0.606	-0.606	0.000	0.000	0.000	0.000
163	A	169	ILE	0	-0.018	-0.016	22.992	-0.583	-0.583	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.024	0.019	21.880	-0.485	-0.485	0.000	0.000	0.000	0.000
165	A	171	ALA	0	-0.033	-0.032	22.281	-0.438	-0.438	0.000	0.000	0.000	0.000
166	A	172	HIS	0	-0.105	-0.039	24.089	-0.679	-0.679	0.000	0.000	0.000	0.000
167	A	173	MET	0	0.009	0.020	27.132	-0.420	-0.420	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.050	-0.007	28.085	0.316	0.316	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.036	-0.026	24.721	-0.238	-0.238	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.948	0.989	27.800	-10.283	-10.283	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.017	-0.007	22.877	0.268	0.268	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.047	0.010	23.629	0.418	0.418	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.812	-0.898	23.076	11.191	11.191	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.915	0.965	22.284	-11.789	-11.789	0.000	0.000	0.000	0.000
175	A	181	GLN	0	0.038	0.017	16.535	1.078	1.078	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.029	0.014	18.106	0.756	0.756	0.000	0.000	0.000	0.000
177	A	183	VAL	0	0.065	0.021	18.802	0.461	0.461	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.087	-0.043	14.099	0.849	0.849	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.933	-0.997	14.276	16.689	16.689	0.000	0.000	0.000	0.000
180	A	186	MET	0	-0.035	0.025	14.500	0.571	0.571	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.007	-0.003	11.762	0.088	0.088	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.805	-0.894	13.614	16.179	16.179	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.018	-0.012	15.665	-0.751	-0.751	0.000	0.000	0.000	0.000
184	A	190	ASN	0	0.066	0.020	18.083	-0.271	-0.271	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.872	-0.934	20.026	12.987	12.987	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.834	0.902	14.074	-18.882	-18.882	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.024	-0.016	21.084	-0.518	-0.518	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.924	-0.959	23.615	11.000	11.000	0.000	0.000	0.000	0.000
189	A	195	TYR	0	-0.023	-0.016	23.565	-0.503	-0.503	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.009	-0.008	22.419	-0.525	-0.525	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.062	-0.017	26.263	-0.331	-0.331	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.015	0.021	28.548	-0.441	-0.441	0.000	0.000	0.000	0.000
193	A	199	MET	0	-0.068	-0.041	27.154	-0.417	-0.417	0.000	0.000	0.000	0.000
194	A	200	MET	0	-0.040	-0.020	28.569	-0.331	-0.331	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.891	-0.934	32.007	8.296	8.296	0.000	0.000	0.000	0.000
196	A	202	SER	0	0.031	0.017	33.607	-0.395	-0.395	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.870	-0.947	32.881	8.682	8.682	0.000	0.000	0.000	0.000
198	A	204	ILE	0	0.000	0.002	35.446	-0.315	-0.315	0.000	0.000	0.000	0.000
199	A	205	ASP	-1	-0.882	-0.933	37.873	7.673	7.673	0.000	0.000	0.000	0.000
200	A	206	LEU	0	-0.013	-0.009	37.502	-0.358	-0.358	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.005	-0.009	37.354	-0.304	-0.304	0.000	0.000	0.000	0.000
202	A	208	GLN	0	-0.049	-0.038	41.304	-0.160	-0.160	0.000	0.000	0.000	0.000
203	A	209	VAL	0	-0.083	-0.037	43.621	-0.306	-0.306	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.886	-0.948	41.726	7.283	7.283	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.893	0.960	44.214	-7.359	-7.359	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.961	0.973	46.213	-6.854	-6.854	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.003	0.015	47.560	-0.207	-0.207	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.977	0.991	44.524	-7.093	-7.093	0.000	0.000	0.000	0.000
209	A	215	ASN	0	-0.049	-0.036	50.822	-0.131	-0.131	0.000	0.000	0.000	0.000
210	A	216	ARG	1	1.005	0.992	51.239	-6.122	-6.122	0.000	0.000	0.000	0.000
211	A	217	VAL	0	0.024	0.010	52.950	-0.123	-0.123	0.000	0.000	0.000	0.000
212	A	218	LYS	1	1.002	0.995	50.716	-6.307	-6.307	0.000	0.000	0.000	0.000
213	A	219	LYS	1	0.916	0.972	55.375	-5.845	-5.845	0.000	0.000	0.000	0.000
214	A	220	GLN	0	-0.007	0.011	58.741	-0.168	-0.168	0.000	0.000	0.000	0.000
215	A	221	MET	0	0.022	0.006	56.285	-0.039	-0.039	0.000	0.000	0.000	0.000
216	A	222	GLU	-1	-0.959	-0.986	58.961	5.389	5.389	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.922	0.962	62.355	-4.971	-4.971	0.000	0.000	0.000	0.000
218	A	224	SER	0	0.045	0.022	63.700	-0.098	-0.098	0.000	0.000	0.000	0.000
219	A	225	GLN	0	-0.022	-0.012	61.707	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	226	ARG	1	0.957	0.979	64.383	-4.972	-4.972	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.917	-0.957	68.390	4.584	4.584	0.000	0.000	0.000	0.000
222	A	228	TYR	0	-0.008	-0.003	68.887	-0.076	-0.076	0.000	0.000	0.000	0.000
223	A	229	TYR	0	0.011	0.016	70.226	-0.056	-0.056	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.011	-0.011	71.905	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	231	ASN	0	-0.025	-0.023	73.140	-0.122	-0.122	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-1.004	-1.000	73.663	4.307	4.307	0.000	0.000	0.000	0.000
227	A	233	GLN	0	0.018	0.012	76.162	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.028	-0.012	78.003	-0.060	-0.060	0.000	0.000	0.000	0.000
229	A	235	LYS	1	0.946	0.983	75.893	-4.283	-4.283	0.000	0.000	0.000	0.000
230	A	236	ALA	0	0.003	-0.003	79.994	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.031	0.036	81.289	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.011	-0.023	83.331	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	239	LYS	1	0.908	0.953	84.075	-3.865	-3.865	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.924	-0.959	85.745	3.744	3.744	0.000	0.000	0.000	0.000
235	A	241	LEU	0	-0.033	-0.019	87.902	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.021	-0.008	89.849	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-1.013	-0.997	88.870	3.621	3.621	0.000	0.000	0.000	0.000
238	A	244	MET	0	-0.058	-0.024	90.478	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ASP	-1	-0.997	-0.988	95.056	3.288	3.288	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)