FMO DATABASE

FMODB ID: R81M8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2722310.197355
FMO2-HF: Nuclear repulsion	2625462.724118
FMO2-HF: Total energy	-96847.473237
FMO2-MP2: Total energy	-97124.35927

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.
121.108	129.693	3.715	-4.385	-7.915	0.021

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 : -0.932 / q_NPA : -0.975

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	0.088	0.040	2.651	-2.078	0.500	0.474	-1.236	-1.816	0.004
4	A	10	GLU	-1	-0.953	-1.001	5.830	27.967	27.967	0.000	0.000	0.000	0.000
5	A	11	ILE	0	0.016	0.014	9.481	-1.241	-1.241	0.000	0.000	0.000	0.000
6	A	12	PRO	0	0.016	-0.013	11.766	-0.496	-0.496	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.028	-0.019	14.206	0.682	0.682	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.017	-0.005	16.493	-1.124	-1.124	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.031	0.010	19.007	0.188	0.188	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.029	-0.008	19.234	-0.534	-0.534	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.868	0.914	22.716	-11.866	-11.866	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.781	-0.909	25.993	10.591	10.591	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.039	-0.010	22.610	-0.139	-0.139	0.000	0.000	0.000	0.000
14	A	20	VAL	0	0.055	0.024	18.405	0.296	0.296	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.028	-0.005	17.783	-0.368	-0.368	0.000	0.000	0.000	0.000
16	A	22	TYR	0	0.015	-0.002	16.688	0.685	0.685	0.000	0.000	0.000	0.000
17	A	23	PRO	0	-0.017	-0.014	12.859	-0.305	-0.305	0.000	0.000	0.000	0.000
18	A	24	HIS	0	-0.017	-0.006	13.496	-2.018	-2.018	0.000	0.000	0.000	0.000
19	A	25	MET	0	-0.014	0.021	17.746	-1.032	-1.032	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.008	-0.016	19.680	0.426	0.426	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.007	-0.007	21.566	-0.737	-0.737	0.000	0.000	0.000	0.000
22	A	28	PRO	0	-0.065	-0.026	23.607	0.297	0.297	0.000	0.000	0.000	0.000
23	A	29	LEU	0	0.021	0.014	20.934	-0.280	-0.280	0.000	0.000	0.000	0.000
24	A	30	PHE	0	0.009	-0.007	25.529	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.023	-0.008	24.640	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	32	GLY	0	0.086	0.034	28.085	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.877	0.928	25.695	-11.252	-11.252	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.811	-0.898	29.318	9.575	9.575	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.885	0.919	26.684	-10.259	-10.259	0.000	0.000	0.000	0.000
30	A	36	SER	0	-0.026	0.001	24.298	0.264	0.264	0.000	0.000	0.000	0.000
31	A	37	ILE	0	0.027	0.010	24.034	0.500	0.500	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.897	0.921	25.164	-9.959	-9.959	0.000	0.000	0.000	0.000
33	A	39	CYS	0	-0.005	0.006	19.950	0.436	0.436	0.000	0.000	0.000	0.000
34	A	40	LEU	0	0.006	-0.012	20.441	0.614	0.614	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.885	-0.926	21.743	11.487	11.487	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.007	-0.004	20.860	0.246	0.246	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.035	0.017	16.727	0.603	0.603	0.000	0.000	0.000	0.000
38	A	44	MET	0	0.035	0.038	17.373	0.895	0.895	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.951	-0.962	18.794	14.529	14.529	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.057	-0.030	12.506	-0.379	-0.379	0.000	0.000	0.000	0.000
41	A	47	ASP	-1	-0.867	-0.929	10.822	27.816	27.816	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.824	0.896	13.597	-15.012	-15.012	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.877	0.938	8.271	-31.600	-31.600	0.000	0.000	0.000	0.000
44	A	50	ILE	0	0.007	-0.001	13.503	-0.419	-0.419	0.000	0.000	0.000	0.000
45	A	51	MET	0	0.001	0.037	10.620	1.409	1.409	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.040	-0.033	13.329	-1.635	-1.635	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.043	0.022	14.623	0.423	0.423	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.013	0.024	17.203	-0.699	-0.699	0.000	0.000	0.000	0.000
49	A	55	GLN	0	-0.010	-0.008	20.279	0.006	0.006	0.000	0.000	0.000	0.000
50	A	56	LYS	1	0.885	0.932	22.865	-11.434	-11.434	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.890	-0.937	25.326	10.525	10.525	0.000	0.000	0.000	0.000
52	A	58	ALA	0	-0.019	-0.011	28.999	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	59	SER	0	0.036	0.035	28.777	0.100	0.100	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.025	-0.014	28.680	-0.322	-0.322	0.000	0.000	0.000	0.000
55	A	61	ASP	-1	-0.920	-0.979	28.934	9.539	9.539	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.847	-0.891	29.117	10.437	10.437	0.000	0.000	0.000	0.000
57	A	63	PRO	0	-0.072	-0.025	24.336	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.042	0.030	25.428	0.102	0.102	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.009	-0.024	21.143	0.413	0.413	0.000	0.000	0.000	0.000
60	A	66	ASN	0	-0.037	-0.021	20.597	0.825	0.825	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.887	-0.951	22.649	11.177	11.177	0.000	0.000	0.000	0.000
62	A	68	LEU	0	-0.027	-0.016	18.504	-0.054	-0.054	0.000	0.000	0.000	0.000
63	A	69	PHE	0	0.018	0.010	17.400	-0.243	-0.243	0.000	0.000	0.000	0.000
64	A	70	THR	0	-0.028	-0.026	13.976	0.235	0.235	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.029	-0.013	10.877	1.346	1.346	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.026	0.011	11.852	-1.412	-1.412	0.000	0.000	0.000	0.000
67	A	73	THR	0	-0.017	-0.029	11.906	1.721	1.721	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.052	0.030	7.841	-1.274	-1.274	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.001	-0.010	11.164	0.142	0.142	0.000	0.000	0.000	0.000
70	A	76	SER	0	0.015	0.032	14.101	-0.339	-0.339	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.001	-0.012	15.489	-1.084	-1.084	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.020	0.002	19.081	-0.196	-0.196	0.000	0.000	0.000	0.000
73	A	79	GLN	0	-0.037	-0.015	21.613	-0.941	-0.941	0.000	0.000	0.000	0.000
74	A	80	MET	0	0.010	-0.003	23.860	0.350	0.350	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.022	0.000	26.500	-0.256	-0.256	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.878	0.932	29.760	-10.487	-10.487	0.000	0.000	0.000	0.000
77	A	83	LEU	0	0.028	0.023	32.844	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	84	PRO	0	-0.018	-0.016	35.534	-0.066	-0.066	0.000	0.000	0.000	0.000
79	A	85	ASP	-1	-0.897	-0.948	36.394	8.559	8.559	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.026	-0.009	36.003	0.004	0.004	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.038	-0.010	32.240	0.393	0.393	0.000	0.000	0.000	0.000
82	A	88	VAL	0	-0.014	-0.023	27.443	-0.072	-0.072	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.915	0.963	28.462	-10.511	-10.511	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.007	-0.015	22.558	0.010	0.010	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.051	-0.009	23.901	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.011	0.001	18.804	0.358	0.358	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.849	-0.930	17.269	17.422	17.422	0.000	0.000	0.000	0.000
88	A	94	GLY	0	-0.017	0.005	15.193	0.954	0.954	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.039	-0.019	10.768	-0.275	-0.275	0.000	0.000	0.000	0.000
90	A	96	GLN	0	0.038	0.007	6.082	0.634	0.634	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.757	0.867	9.714	-20.072	-20.072	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.005	-0.005	6.972	3.030	3.030	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.909	0.950	7.275	-24.857	-24.857	0.000	0.000	0.000	0.000
94	A	100	ILE	0	-0.024	-0.011	8.583	1.447	1.447	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.090	-0.063	8.882	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.003	-0.014	11.235	-1.332	-1.332	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.001	0.011	13.918	0.971	0.971	0.000	0.000	0.000	0.000
98	A	104	SER	0	-0.069	-0.051	16.108	-0.625	-0.625	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.863	-0.925	19.123	12.385	12.385	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.076	-0.025	19.169	0.163	0.163	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.014	0.011	22.326	0.059	0.059	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.964	-0.982	24.598	10.655	10.655	0.000	0.000	0.000	0.000
103	A	109	HIS	0	0.007	0.007	20.271	0.092	0.092	0.000	0.000	0.000	0.000
104	A	110	PHE	0	0.002	-0.004	18.394	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.014	0.003	15.645	1.073	1.073	0.000	0.000	0.000	0.000
106	A	112	ALA	0	-0.006	-0.009	12.921	-0.802	-0.802	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.948	0.994	9.318	-20.522	-20.522	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.052	0.032	5.962	-1.853	-1.853	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.979	-0.969	3.548	27.337	27.672	0.003	-0.063	-0.275	0.000
110	A	116	TYR	0	0.044	0.010	2.355	-13.112	-7.552	3.239	-3.075	-5.724	0.017
111	A	117	LEU	0	-0.044	0.008	4.305	-1.622	-1.510	-0.001	-0.011	-0.100	0.000
112	A	118	GLU	-1	-0.917	-0.978	6.347	34.692	34.692	0.000	0.000	0.000	0.000
113	A	119	SER	0	-0.040	-0.036	8.181	-0.235	-0.235	0.000	0.000	0.000	0.000
114	A	120	PRO	0	0.008	0.034	11.115	-1.501	-1.501	0.000	0.000	0.000	0.000
115	A	121	THR	0	0.003	-0.009	14.655	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.061	-0.032	17.913	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.867	-0.941	20.725	11.432	11.432	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.883	-0.946	19.890	15.448	15.448	0.000	0.000	0.000	0.000
119	A	125	ARG	1	0.895	0.953	23.598	-10.651	-10.651	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.932	-0.968	26.090	11.300	11.300	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.028	0.000	19.268	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.806	-0.878	24.665	11.116	11.116	0.000	0.000	0.000	0.000
123	A	129	VAL	0	-0.062	-0.033	26.504	-0.284	-0.284	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.015	0.033	24.186	-0.264	-0.264	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.056	0.027	23.249	-0.118	-0.118	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.787	0.872	26.297	-11.059	-11.059	0.000	0.000	0.000	0.000
127	A	133	THR	0	-0.040	-0.031	29.781	-0.418	-0.418	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.053	0.026	26.989	-0.272	-0.272	0.000	0.000	0.000	0.000
129	A	135	ILE	0	-0.026	-0.015	27.210	-0.257	-0.257	0.000	0.000	0.000	0.000
130	A	136	SER	0	-0.038	-0.010	29.693	-0.367	-0.367	0.000	0.000	0.000	0.000
131	A	137	GLN	0	0.009	-0.014	31.352	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	138	PHE	0	0.036	0.001	29.004	-0.247	-0.247	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.849	-0.913	31.975	8.530	8.530	0.000	0.000	0.000	0.000
134	A	140	GLY	0	-0.015	-0.022	34.514	-0.270	-0.270	0.000	0.000	0.000	0.000
135	A	141	TYR	0	-0.012	-0.018	31.762	-0.206	-0.206	0.000	0.000	0.000	0.000
136	A	142	ILE	0	0.026	0.014	33.004	-0.258	-0.258	0.000	0.000	0.000	0.000
137	A	143	LYS	1	0.772	0.887	35.747	-8.710	-8.710	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.029	-0.017	38.530	-0.368	-0.368	0.000	0.000	0.000	0.000
139	A	145	ASN	0	0.024	0.027	34.191	-0.216	-0.216	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.778	0.862	37.454	-7.939	-7.939	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.932	0.973	35.195	-8.191	-8.191	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.006	0.024	31.383	0.081	0.081	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.026	0.007	32.178	-0.249	-0.249	0.000	0.000	0.000	0.000
144	A	150	PRO	0	-0.013	-0.020	33.398	0.227	0.227	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.919	-0.954	33.782	8.878	8.878	0.000	0.000	0.000	0.000
146	A	152	VAL	0	-0.016	-0.014	28.425	0.172	0.172	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.010	0.015	28.538	0.381	0.381	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.064	0.007	29.494	0.200	0.200	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.101	-0.038	28.357	0.243	0.243	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.021	-0.019	23.471	0.397	0.397	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.030	-0.006	25.750	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	158	SER	0	-0.057	-0.015	26.690	0.135	0.135	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.043	-0.027	20.491	0.209	0.209	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.904	-0.945	19.297	15.418	15.418	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.829	-0.921	15.335	19.741	19.741	0.000	0.000	0.000	0.000
156	A	162	PRO	0	0.088	0.050	17.793	-0.423	-0.423	0.000	0.000	0.000	0.000
157	A	163	ALA	0	0.011	0.000	15.251	-0.482	-0.482	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.946	0.981	17.152	-16.826	-16.826	0.000	0.000	0.000	0.000
159	A	165	LEU	0	-0.017	0.013	18.308	-0.776	-0.776	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.029	-0.004	19.666	-0.669	-0.669	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.784	-0.870	16.381	18.026	18.026	0.000	0.000	0.000	0.000
162	A	168	THR	0	-0.055	-0.040	20.062	-0.555	-0.555	0.000	0.000	0.000	0.000
163	A	169	ILE	0	-0.003	-0.004	22.950	-0.620	-0.620	0.000	0.000	0.000	0.000
164	A	170	ALA	0	0.028	0.022	21.797	-0.501	-0.501	0.000	0.000	0.000	0.000
165	A	171	ALA	0	-0.033	-0.022	22.207	-0.482	-0.482	0.000	0.000	0.000	0.000
166	A	172	HIS	0	-0.110	-0.051	24.034	-0.688	-0.688	0.000	0.000	0.000	0.000
167	A	173	MET	0	0.020	0.022	27.063	-0.449	-0.449	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.062	-0.014	28.006	0.370	0.370	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.018	-0.022	24.519	-0.256	-0.256	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.890	0.950	28.057	-10.338	-10.338	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.001	-0.008	22.964	0.269	0.269	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.035	0.009	23.642	0.445	0.445	0.000	0.000	0.000	0.000
173	A	179	ASP	-1	-0.821	-0.888	23.098	11.267	11.267	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.842	0.930	22.249	-11.671	-11.671	0.000	0.000	0.000	0.000
175	A	181	GLN	0	0.032	0.008	16.541	0.930	0.930	0.000	0.000	0.000	0.000
176	A	182	SER	0	0.008	0.021	18.119	0.870	0.870	0.000	0.000	0.000	0.000
177	A	183	VAL	0	0.054	0.017	18.801	0.497	0.497	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.092	-0.040	13.738	0.876	0.876	0.000	0.000	0.000	0.000
179	A	185	GLU	-1	-0.832	-0.939	14.272	17.276	17.276	0.000	0.000	0.000	0.000
180	A	186	MET	0	-0.037	0.019	14.515	0.526	0.526	0.000	0.000	0.000	0.000
181	A	187	SER	0	-0.021	-0.009	11.730	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	188	ASP	-1	-0.789	-0.885	13.578	16.432	16.432	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.019	-0.009	15.532	-0.762	-0.762	0.000	0.000	0.000	0.000
184	A	190	ASN	0	0.074	0.034	17.994	-0.205	-0.205	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.859	-0.927	19.626	13.322	13.322	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.840	0.909	14.256	-19.018	-19.018	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.030	-0.015	21.028	-0.539	-0.539	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.917	-0.954	23.534	11.008	11.008	0.000	0.000	0.000	0.000
189	A	195	TYR	0	-0.054	-0.044	23.551	-0.483	-0.483	0.000	0.000	0.000	0.000
190	A	196	LEU	0	-0.006	-0.011	22.285	-0.523	-0.523	0.000	0.000	0.000	0.000
191	A	197	MET	0	-0.014	0.006	26.204	-0.317	-0.317	0.000	0.000	0.000	0.000
192	A	198	ALA	0	0.005	0.016	28.535	-0.488	-0.488	0.000	0.000	0.000	0.000
193	A	199	MET	0	-0.047	-0.026	27.131	-0.414	-0.414	0.000	0.000	0.000	0.000
194	A	200	MET	0	-0.022	-0.015	28.218	-0.377	-0.377	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.868	-0.918	31.963	8.363	8.363	0.000	0.000	0.000	0.000
196	A	202	SER	0	0.015	0.009	33.540	-0.336	-0.336	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.886	-0.927	32.630	8.875	8.875	0.000	0.000	0.000	0.000
198	A	204	ILE	0	-0.002	0.000	35.364	-0.327	-0.327	0.000	0.000	0.000	0.000
199	A	205	ASP	-1	-0.894	-0.950	37.811	7.254	7.254	0.000	0.000	0.000	0.000
200	A	206	LEU	0	0.026	0.017	37.523	-0.325	-0.325	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.001	-0.013	37.267	-0.295	-0.295	0.000	0.000	0.000	0.000
202	A	208	GLN	0	-0.033	-0.021	41.249	-0.288	-0.288	0.000	0.000	0.000	0.000
203	A	209	VAL	0	-0.063	-0.016	43.576	-0.295	-0.295	0.000	0.000	0.000	0.000
204	A	210	GLU	-1	-0.800	-0.888	41.843	7.219	7.219	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.889	0.964	43.852	-7.427	-7.427	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.927	0.946	45.444	-6.940	-6.940	0.000	0.000	0.000	0.000
207	A	213	ILE	0	-0.007	0.007	47.527	-0.202	-0.202	0.000	0.000	0.000	0.000
208	A	214	ARG	1	0.864	0.915	44.524	-7.154	-7.154	0.000	0.000	0.000	0.000
209	A	215	ASN	0	-0.017	-0.017	50.771	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	216	ARG	1	0.980	0.986	51.208	-6.141	-6.141	0.000	0.000	0.000	0.000
211	A	217	VAL	0	0.012	0.005	53.014	-0.126	-0.126	0.000	0.000	0.000	0.000
212	A	218	LYS	1	0.978	0.991	50.991	-6.313	-6.313	0.000	0.000	0.000	0.000
213	A	219	LYS	1	0.818	0.904	56.385	-5.711	-5.711	0.000	0.000	0.000	0.000
214	A	220	GLN	0	0.041	0.027	58.694	-0.163	-0.163	0.000	0.000	0.000	0.000
215	A	221	MET	0	0.002	0.002	56.519	-0.048	-0.048	0.000	0.000	0.000	0.000
216	A	222	GLU	-1	-0.829	-0.914	58.399	5.412	5.412	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.818	0.899	62.295	-4.915	-4.915	0.000	0.000	0.000	0.000
218	A	224	SER	0	0.027	0.011	63.529	-0.096	-0.096	0.000	0.000	0.000	0.000
219	A	225	GLN	0	-0.008	-0.011	61.422	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	226	ARG	1	0.952	0.979	64.141	-4.993	-4.993	0.000	0.000	0.000	0.000
221	A	227	GLU	-1	-0.826	-0.894	68.330	4.614	4.614	0.000	0.000	0.000	0.000
222	A	228	TYR	0	-0.045	-0.037	68.822	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	229	TYR	0	-0.001	0.010	70.151	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.028	-0.005	71.844	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	231	ASN	0	-0.042	-0.036	73.372	-0.123	-0.123	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.828	-0.871	73.107	4.283	4.283	0.000	0.000	0.000	0.000
227	A	233	GLN	0	0.001	-0.002	75.965	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	234	MET	0	-0.014	-0.004	77.943	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	235	LYS	1	0.848	0.919	75.396	-4.307	-4.307	0.000	0.000	0.000	0.000
230	A	236	ALA	0	-0.002	-0.007	79.887	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.027	0.034	81.052	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.008	-0.024	83.101	-0.013	-0.013	0.000	0.000	0.000	0.000
233	A	239	LYS	1	0.794	0.871	84.337	-3.809	-3.809	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.939	-0.969	85.788	3.752	3.752	0.000	0.000	0.000	0.000
235	A	241	LEU	0	-0.028	-0.017	87.616	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	242	GLY	0	-0.006	0.001	89.788	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.921	-0.923	88.891	3.641	3.641	0.000	0.000	0.000	0.000
238	A	244	MET	0	-0.048	-0.017	90.459	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	ASP	-1	-0.995	-0.987	95.019	3.287	3.287	0.000	0.000	0.000	0.000

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