FMO DATABASE

FMODB ID: 9GRZ2

Calculation Name: 3MIX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MIX

Chain ID: A

ChEMBL ID:

UniProt ID: P35620

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4481420.382469
FMO2-HF: Nuclear repulsion	4357901.659339
FMO2-HF: Total energy	-123518.72313
FMO2-MP2: Total energy	-123885.56341

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:318:GLU)

Summations of interaction energy for fragment #1(A:318: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.
161.708	165.958	1.994	-2.509	-3.736	0.002

Interaction energy analysis for fragmet #1(A:318:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.939 / q_NPA : -0.986

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	320	LEU	0	-0.045	-0.025	3.119	-9.491	-6.423	0.087	-1.493	-1.662	0.008
4	A	321	GLU	-1	-0.923	-0.956	2.415	28.688	29.664	1.908	-0.991	-1.894	-0.006
5	A	322	GLU	-1	-0.925	-0.961	4.736	30.023	30.229	-0.001	-0.025	-0.180	0.000
6	A	323	GLU	-1	-0.894	-0.953	6.850	21.604	21.604	0.000	0.000	0.000	0.000
7	A	324	ALA	0	-0.029	-0.036	7.706	-2.093	-2.093	0.000	0.000	0.000	0.000
8	A	325	GLU	-1	-0.973	-0.973	8.714	19.469	19.469	0.000	0.000	0.000	0.000
9	A	326	VAL	0	-0.093	-0.036	10.348	-1.322	-1.322	0.000	0.000	0.000	0.000
10	A	327	ASP	-1	-0.960	-0.967	12.252	17.119	17.119	0.000	0.000	0.000	0.000
11	A	328	GLU	-1	-0.919	-0.969	14.146	15.166	15.166	0.000	0.000	0.000	0.000
12	A	329	LEU	0	-0.093	-0.066	10.876	-0.938	-0.938	0.000	0.000	0.000	0.000
13	A	330	LYS	1	0.931	0.973	13.300	-13.970	-13.970	0.000	0.000	0.000	0.000
14	A	331	SER	0	-0.051	-0.024	15.830	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	332	PRO	0	0.039	-0.004	16.872	0.522	0.522	0.000	0.000	0.000	0.000
16	A	333	GLU	-1	-0.933	-0.975	17.546	12.309	12.309	0.000	0.000	0.000	0.000
17	A	334	SER	0	0.019	0.013	15.408	-0.125	-0.125	0.000	0.000	0.000	0.000
18	A	335	VAL	0	0.062	0.042	11.571	0.663	0.663	0.000	0.000	0.000	0.000
19	A	336	VAL	0	-0.019	-0.009	12.346	0.856	0.856	0.000	0.000	0.000	0.000
20	A	337	GLN	0	-0.016	0.001	13.577	0.519	0.519	0.000	0.000	0.000	0.000
21	A	338	LEU	0	0.029	0.027	7.172	0.436	0.436	0.000	0.000	0.000	0.000
22	A	339	LEU	0	-0.086	-0.042	8.976	1.647	1.647	0.000	0.000	0.000	0.000
23	A	340	HIS	1	0.775	0.892	8.989	-23.343	-23.343	0.000	0.000	0.000	0.000
24	A	341	ILE	0	0.021	-0.008	11.897	0.313	0.313	0.000	0.000	0.000	0.000
25	A	342	ASP	-1	-0.923	-0.957	14.867	14.914	14.914	0.000	0.000	0.000	0.000
26	A	343	PRO	0	-0.026	-0.017	16.018	0.604	0.604	0.000	0.000	0.000	0.000
27	A	344	ILE	0	0.035	0.009	17.288	0.434	0.434	0.000	0.000	0.000	0.000
28	A	345	GLU	-1	-0.852	-0.903	12.591	19.947	19.947	0.000	0.000	0.000	0.000
29	A	346	PHE	0	-0.005	-0.009	15.475	0.768	0.768	0.000	0.000	0.000	0.000
30	A	347	GLU	-1	-0.840	-0.915	11.037	23.750	23.750	0.000	0.000	0.000	0.000
31	A	348	PHE	0	0.010	-0.003	15.108	0.351	0.351	0.000	0.000	0.000	0.000
32	A	349	GLY	0	0.101	0.079	15.826	0.238	0.238	0.000	0.000	0.000	0.000
33	A	350	TYR	0	0.026	-0.020	16.466	-1.136	-1.136	0.000	0.000	0.000	0.000
34	A	351	GLY	0	-0.012	-0.002	19.635	-0.765	-0.765	0.000	0.000	0.000	0.000
35	A	352	LEU	0	-0.068	-0.036	18.592	-0.747	-0.747	0.000	0.000	0.000	0.000
36	A	353	ILE	0	0.049	0.022	21.495	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	354	PRO	0	-0.042	-0.014	23.514	-0.368	-0.368	0.000	0.000	0.000	0.000
38	A	355	LEU	0	0.001	-0.008	22.795	-0.424	-0.424	0.000	0.000	0.000	0.000
39	A	356	ALA	0	-0.026	-0.016	22.666	-0.226	-0.226	0.000	0.000	0.000	0.000
40	A	357	ASP	-1	-0.839	-0.895	24.779	10.890	10.890	0.000	0.000	0.000	0.000
41	A	358	ALA	0	0.003	-0.002	27.417	-0.244	-0.244	0.000	0.000	0.000	0.000
42	A	359	ASN	0	-0.148	-0.086	29.564	-0.440	-0.440	0.000	0.000	0.000	0.000
43	A	360	GLN	0	-0.058	-0.030	28.681	-0.192	-0.192	0.000	0.000	0.000	0.000
44	A	361	GLY	0	0.000	0.003	31.811	0.087	0.087	0.000	0.000	0.000	0.000
45	A	362	GLY	0	0.018	0.029	29.178	0.240	0.240	0.000	0.000	0.000	0.000
46	A	363	ASP	-1	-0.857	-0.949	29.192	9.646	9.646	0.000	0.000	0.000	0.000
47	A	364	LEU	0	-0.032	0.007	21.965	-0.117	-0.117	0.000	0.000	0.000	0.000
48	A	365	LEU	0	0.067	0.017	25.700	0.064	0.064	0.000	0.000	0.000	0.000
49	A	366	ASP	-1	-0.872	-0.931	27.917	9.189	9.189	0.000	0.000	0.000	0.000
50	A	367	ARG	1	0.854	0.917	27.502	-10.483	-10.483	0.000	0.000	0.000	0.000
51	A	368	ILE	0	0.002	0.007	23.182	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	369	VAL	0	-0.034	-0.015	27.136	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	370	MET	0	0.008	-0.004	30.444	-0.290	-0.290	0.000	0.000	0.000	0.000
54	A	371	ILE	0	0.010	0.022	25.204	-0.171	-0.171	0.000	0.000	0.000	0.000
55	A	372	ARG	1	0.821	0.893	25.968	-10.933	-10.933	0.000	0.000	0.000	0.000
56	A	373	ARG	1	0.910	0.951	29.581	-8.859	-8.859	0.000	0.000	0.000	0.000
57	A	374	GLN	0	0.002	0.007	30.420	-0.137	-0.137	0.000	0.000	0.000	0.000
58	A	375	LEU	0	0.026	0.006	26.473	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	376	ALA	0	0.028	0.038	30.759	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	377	LEU	0	-0.080	-0.042	32.872	-0.245	-0.245	0.000	0.000	0.000	0.000
61	A	378	GLU	-1	-0.888	-0.962	31.985	9.594	9.594	0.000	0.000	0.000	0.000
62	A	379	LEU	0	-0.016	-0.021	28.003	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	380	GLY	0	-0.008	0.002	32.377	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	381	LEU	0	-0.029	-0.005	25.644	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	382	VAL	0	-0.003	-0.003	29.689	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	383	ILE	0	-0.005	0.009	24.438	0.114	0.114	0.000	0.000	0.000	0.000
67	A	384	PRO	0	0.101	0.055	22.454	-0.403	-0.403	0.000	0.000	0.000	0.000
68	A	385	VAL	0	-0.008	-0.011	22.928	0.067	0.067	0.000	0.000	0.000	0.000
69	A	386	VAL	0	-0.014	0.002	19.777	0.343	0.343	0.000	0.000	0.000	0.000
70	A	387	ARG	1	0.914	0.971	14.578	-16.691	-16.691	0.000	0.000	0.000	0.000
71	A	388	ILE	0	-0.009	-0.017	18.187	0.684	0.684	0.000	0.000	0.000	0.000
72	A	389	ARG	1	0.867	0.937	10.744	-21.135	-21.135	0.000	0.000	0.000	0.000
73	A	390	ASP	-1	-0.902	-0.936	16.487	15.864	15.864	0.000	0.000	0.000	0.000
74	A	391	ASN	0	-0.034	-0.058	9.725	0.232	0.232	0.000	0.000	0.000	0.000
75	A	392	ILE	0	0.018	0.008	13.066	0.076	0.076	0.000	0.000	0.000	0.000
76	A	393	ALA	0	0.040	0.033	8.287	-0.144	-0.144	0.000	0.000	0.000	0.000
77	A	394	LEU	0	-0.094	-0.028	9.653	1.840	1.840	0.000	0.000	0.000	0.000
78	A	395	GLN	0	0.058	0.019	11.851	-2.769	-2.769	0.000	0.000	0.000	0.000
79	A	396	PRO	0	0.000	0.000	14.617	-0.476	-0.476	0.000	0.000	0.000	0.000
80	A	397	ASN	0	-0.007	-0.020	18.148	-0.761	-0.761	0.000	0.000	0.000	0.000
81	A	398	GLU	-1	-0.876	-0.927	12.780	21.248	21.248	0.000	0.000	0.000	0.000
82	A	399	TYR	0	-0.045	-0.082	15.700	-0.526	-0.526	0.000	0.000	0.000	0.000
83	A	400	ARG	1	0.871	0.924	6.405	-32.077	-32.077	0.000	0.000	0.000	0.000
84	A	401	LEU	0	-0.024	-0.011	13.461	-1.165	-1.165	0.000	0.000	0.000	0.000
85	A	402	LYS	1	0.948	0.970	7.774	-26.713	-26.713	0.000	0.000	0.000	0.000
86	A	403	ILE	0	0.000	-0.009	13.515	-1.554	-1.554	0.000	0.000	0.000	0.000
87	A	404	LYS	1	0.917	0.948	14.617	-13.426	-13.426	0.000	0.000	0.000	0.000
88	A	405	GLY	0	0.040	0.038	11.481	0.148	0.148	0.000	0.000	0.000	0.000
89	A	406	ASN	0	-0.020	-0.004	9.640	3.634	3.634	0.000	0.000	0.000	0.000
90	A	407	GLU	-1	-0.821	-0.906	7.900	31.100	31.100	0.000	0.000	0.000	0.000
91	A	408	VAL	0	-0.058	-0.030	10.489	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	409	ALA	0	-0.065	-0.054	13.204	-1.174	-1.174	0.000	0.000	0.000	0.000
93	A	410	LYS	1	0.963	0.996	8.632	-32.202	-32.202	0.000	0.000	0.000	0.000
94	A	411	GLY	0	0.010	0.014	13.897	-0.698	-0.698	0.000	0.000	0.000	0.000
95	A	412	GLU	-1	-0.859	-0.914	16.344	17.749	17.749	0.000	0.000	0.000	0.000
96	A	413	LEU	0	-0.087	-0.046	18.858	-0.906	-0.906	0.000	0.000	0.000	0.000
97	A	414	LEU	0	-0.006	-0.003	22.233	0.117	0.117	0.000	0.000	0.000	0.000
98	A	415	LEU	0	0.013	-0.011	24.294	-0.449	-0.449	0.000	0.000	0.000	0.000
99	A	416	ASP	-1	-0.935	-0.954	27.117	10.504	10.504	0.000	0.000	0.000	0.000
100	A	417	HIS	0	-0.058	-0.028	28.221	-0.428	-0.428	0.000	0.000	0.000	0.000
101	A	418	TYR	0	-0.013	-0.021	30.207	-0.104	-0.104	0.000	0.000	0.000	0.000
102	A	419	LEU	0	-0.001	0.010	25.876	0.069	0.069	0.000	0.000	0.000	0.000
103	A	420	ALA	0	-0.002	0.003	29.697	-0.220	-0.220	0.000	0.000	0.000	0.000
104	A	461	THR	0	0.003	-0.001	33.792	-0.176	-0.176	0.000	0.000	0.000	0.000
105	A	462	VAL	0	-0.039	-0.034	33.777	0.234	0.234	0.000	0.000	0.000	0.000
106	A	463	VAL	0	-0.015	0.005	29.544	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	464	ASP	-1	-0.837	-0.922	30.383	10.178	10.178	0.000	0.000	0.000	0.000
108	A	465	PRO	0	0.061	0.023	25.762	0.226	0.226	0.000	0.000	0.000	0.000
109	A	466	ALA	0	0.057	0.015	25.602	0.440	0.440	0.000	0.000	0.000	0.000
110	A	467	SER	0	-0.002	-0.013	26.725	0.157	0.157	0.000	0.000	0.000	0.000
111	A	468	VAL	0	0.005	0.010	23.482	0.063	0.063	0.000	0.000	0.000	0.000
112	A	469	VAL	0	0.024	0.023	20.689	0.294	0.294	0.000	0.000	0.000	0.000
113	A	470	SER	0	-0.013	-0.008	22.838	0.137	0.137	0.000	0.000	0.000	0.000
114	A	471	THR	0	0.027	-0.002	25.333	0.071	0.071	0.000	0.000	0.000	0.000
115	A	472	HIS	0	0.027	0.080	17.539	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	473	ILE	0	0.013	0.004	20.102	0.440	0.440	0.000	0.000	0.000	0.000
117	A	474	THR	0	-0.052	-0.019	21.723	0.160	0.160	0.000	0.000	0.000	0.000
118	A	475	GLU	-1	-0.860	-0.938	23.320	11.453	11.453	0.000	0.000	0.000	0.000
119	A	476	LYS	1	0.875	0.944	16.934	-16.879	-16.879	0.000	0.000	0.000	0.000
120	A	477	ILE	0	0.005	-0.008	20.595	0.209	0.209	0.000	0.000	0.000	0.000
121	A	478	LYS	1	0.914	0.963	22.242	-10.951	-10.951	0.000	0.000	0.000	0.000
122	A	479	GLN	0	-0.030	-0.006	19.036	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	480	HIS	1	0.824	0.892	16.862	-16.525	-16.525	0.000	0.000	0.000	0.000
124	A	481	ALA	0	0.070	0.058	21.165	0.060	0.060	0.000	0.000	0.000	0.000
125	A	482	HIS	0	0.000	-0.002	21.211	-0.595	-0.595	0.000	0.000	0.000	0.000
126	A	483	GLU	-1	-0.889	-0.939	17.328	16.403	16.403	0.000	0.000	0.000	0.000
127	A	484	LEU	0	-0.059	-0.044	19.988	0.138	0.138	0.000	0.000	0.000	0.000
128	A	485	ILE	0	0.003	0.038	22.843	-0.317	-0.317	0.000	0.000	0.000	0.000
129	A	486	GLY	0	0.014	0.010	24.651	0.003	0.003	0.000	0.000	0.000	0.000
130	A	487	ARG	1	0.971	0.984	25.314	-9.864	-9.864	0.000	0.000	0.000	0.000
131	A	488	GLN	0	-0.026	-0.026	25.736	-0.234	-0.234	0.000	0.000	0.000	0.000
132	A	489	GLU	-1	-0.795	-0.898	25.502	10.976	10.976	0.000	0.000	0.000	0.000
133	A	490	THR	0	-0.007	-0.018	29.132	-0.345	-0.345	0.000	0.000	0.000	0.000
134	A	491	LYS	1	0.902	0.934	31.150	-8.961	-8.961	0.000	0.000	0.000	0.000
135	A	492	GLN	0	0.038	0.043	31.309	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	493	LEU	0	-0.004	-0.001	32.476	-0.269	-0.269	0.000	0.000	0.000	0.000
137	A	494	ILE	0	-0.007	0.001	35.183	-0.225	-0.225	0.000	0.000	0.000	0.000
138	A	495	ASP	-1	-0.960	-0.989	36.717	7.780	7.780	0.000	0.000	0.000	0.000
139	A	496	HIS	0	0.004	0.002	37.999	-0.182	-0.182	0.000	0.000	0.000	0.000
140	A	497	LEU	0	-0.015	0.004	39.585	-0.193	-0.193	0.000	0.000	0.000	0.000
141	A	498	LYS	1	0.931	0.961	40.615	-7.512	-7.512	0.000	0.000	0.000	0.000
142	A	499	GLU	-1	-0.969	-0.978	41.805	6.992	6.992	0.000	0.000	0.000	0.000
143	A	500	SER	0	-0.041	-0.020	45.071	-0.129	-0.129	0.000	0.000	0.000	0.000
144	A	501	TYR	0	-0.029	-0.022	45.027	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	502	PRO	0	0.019	0.014	45.721	0.100	0.100	0.000	0.000	0.000	0.000
146	A	503	VAL	0	0.001	-0.008	46.679	0.038	0.038	0.000	0.000	0.000	0.000
147	A	504	LEU	0	0.043	0.031	44.501	0.027	0.027	0.000	0.000	0.000	0.000
148	A	505	VAL	0	-0.016	-0.022	41.120	0.113	0.113	0.000	0.000	0.000	0.000
149	A	506	GLU	-1	-1.010	-1.009	42.950	6.647	6.647	0.000	0.000	0.000	0.000
150	A	507	GLU	-1	-0.935	-0.949	45.249	6.351	6.351	0.000	0.000	0.000	0.000
151	A	508	VAL	0	-0.052	-0.017	39.887	0.074	0.074	0.000	0.000	0.000	0.000
152	A	509	THR	0	-0.092	-0.042	38.078	0.213	0.213	0.000	0.000	0.000	0.000
153	A	510	PRO	0	-0.069	-0.046	38.623	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	511	ASN	0	-0.068	-0.029	39.818	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	512	PRO	0	0.045	0.033	41.952	-0.120	-0.120	0.000	0.000	0.000	0.000
156	A	513	LEU	0	0.031	0.022	37.468	0.182	0.182	0.000	0.000	0.000	0.000
157	A	514	SER	0	0.030	0.026	34.093	0.067	0.067	0.000	0.000	0.000	0.000
158	A	515	VAL	0	0.019	-0.018	31.477	0.111	0.111	0.000	0.000	0.000	0.000
159	A	516	GLY	0	-0.055	-0.028	30.115	0.194	0.194	0.000	0.000	0.000	0.000
160	A	517	ASP	-1	-0.798	-0.913	30.552	8.965	8.965	0.000	0.000	0.000	0.000
161	A	518	ILE	0	0.031	0.015	32.961	0.108	0.108	0.000	0.000	0.000	0.000
162	A	519	GLN	0	-0.004	-0.004	25.333	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	520	LYS	1	0.930	0.966	27.494	-9.970	-9.970	0.000	0.000	0.000	0.000
164	A	521	VAL	0	0.051	0.029	29.518	0.158	0.158	0.000	0.000	0.000	0.000
165	A	522	LEU	0	-0.005	-0.004	30.652	0.064	0.064	0.000	0.000	0.000	0.000
166	A	523	ALA	0	-0.009	-0.007	25.809	0.124	0.124	0.000	0.000	0.000	0.000
167	A	524	LYS	1	0.842	0.903	27.664	-9.498	-9.498	0.000	0.000	0.000	0.000
168	A	525	LEU	0	0.039	0.017	29.516	0.010	0.010	0.000	0.000	0.000	0.000
169	A	526	LEU	0	0.011	0.002	27.669	0.110	0.110	0.000	0.000	0.000	0.000
170	A	527	LYS	1	0.941	0.983	24.783	-11.369	-11.369	0.000	0.000	0.000	0.000
171	A	528	GLU	-1	-0.929	-0.954	27.150	10.041	10.041	0.000	0.000	0.000	0.000
172	A	529	LYS	1	0.877	0.947	25.354	-11.997	-11.997	0.000	0.000	0.000	0.000
173	A	530	VAL	0	0.026	0.038	30.723	-0.304	-0.304	0.000	0.000	0.000	0.000
174	A	531	SER	0	0.002	-0.005	32.995	0.091	0.091	0.000	0.000	0.000	0.000
175	A	532	ILE	0	0.033	0.002	31.338	-0.208	-0.208	0.000	0.000	0.000	0.000
176	A	533	ARG	1	0.921	0.957	35.039	-8.143	-8.143	0.000	0.000	0.000	0.000
177	A	534	ASN	0	-0.015	0.013	37.605	-0.207	-0.207	0.000	0.000	0.000	0.000
178	A	535	LEU	0	0.037	0.000	36.036	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	536	VAL	0	0.032	0.025	39.846	0.001	0.001	0.000	0.000	0.000	0.000
180	A	537	THR	0	0.047	0.027	42.820	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	538	ILE	0	-0.005	0.012	36.326	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	539	PHE	0	0.016	-0.016	37.199	0.066	0.066	0.000	0.000	0.000	0.000
183	A	540	GLU	-1	-0.924	-0.951	41.659	6.419	6.419	0.000	0.000	0.000	0.000
184	A	541	THR	0	-0.012	-0.011	41.676	-0.115	-0.115	0.000	0.000	0.000	0.000
185	A	542	LEU	0	-0.052	-0.043	37.296	0.018	0.018	0.000	0.000	0.000	0.000
186	A	543	ALA	0	-0.034	-0.011	41.598	0.003	0.003	0.000	0.000	0.000	0.000
187	A	544	ASP	-1	-0.937	-0.958	44.844	6.305	6.305	0.000	0.000	0.000	0.000
188	A	545	TYR	0	-0.021	-0.017	42.866	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	546	GLY	0	0.022	0.016	41.535	0.040	0.040	0.000	0.000	0.000	0.000
190	A	547	LYS	1	0.913	0.939	42.516	-6.473	-6.473	0.000	0.000	0.000	0.000
191	A	548	LEU	0	-0.068	-0.023	44.833	-0.090	-0.090	0.000	0.000	0.000	0.000
192	A	549	THR	0	-0.004	-0.003	39.891	0.093	0.093	0.000	0.000	0.000	0.000
193	A	550	THR	0	0.029	0.013	37.386	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	551	ASP	-1	-0.861	-0.918	35.146	8.966	8.966	0.000	0.000	0.000	0.000
195	A	552	SER	0	-0.011	-0.025	31.694	0.041	0.041	0.000	0.000	0.000	0.000
196	A	553	ASP	-1	-0.833	-0.918	31.432	9.907	9.907	0.000	0.000	0.000	0.000
197	A	554	LEU	0	0.004	-0.002	34.032	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	555	LEU	0	-0.011	-0.003	36.623	-0.117	-0.117	0.000	0.000	0.000	0.000
199	A	556	THR	0	-0.044	-0.001	32.913	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	557	GLU	-1	-0.837	-0.915	35.816	8.609	8.609	0.000	0.000	0.000	0.000
201	A	558	TYR	0	0.009	0.005	38.461	-0.119	-0.119	0.000	0.000	0.000	0.000
202	A	559	THR	0	-0.022	-0.018	37.703	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	560	ARG	1	0.845	0.896	34.408	-8.828	-8.828	0.000	0.000	0.000	0.000
204	A	561	GLN	0	-0.020	-0.003	39.015	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	562	ALA	0	-0.007	0.000	42.662	-0.142	-0.142	0.000	0.000	0.000	0.000
206	A	563	LEU	0	-0.081	-0.034	38.144	-0.116	-0.116	0.000	0.000	0.000	0.000
207	A	564	ALA	0	0.055	0.031	41.785	0.103	0.103	0.000	0.000	0.000	0.000
208	A	565	LYS	1	0.943	0.977	43.654	-6.541	-6.541	0.000	0.000	0.000	0.000
209	A	566	GLN	0	-0.068	-0.036	37.240	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	567	ILE	0	0.022	0.003	37.767	0.140	0.140	0.000	0.000	0.000	0.000
211	A	568	THR	0	-0.048	-0.004	40.133	0.094	0.094	0.000	0.000	0.000	0.000
212	A	569	ALA	0	0.021	0.014	42.374	0.031	0.031	0.000	0.000	0.000	0.000
213	A	570	GLN	0	-0.108	-0.047	33.759	-0.050	-0.050	0.000	0.000	0.000	0.000
214	A	571	PHE	0	-0.029	-0.032	34.496	0.232	0.232	0.000	0.000	0.000	0.000
215	A	572	ALA	0	-0.015	0.001	39.764	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	573	LYS	1	0.955	0.981	42.178	-7.381	-7.381	0.000	0.000	0.000	0.000
217	A	574	GLU	-1	-0.906	-0.963	45.493	6.303	6.303	0.000	0.000	0.000	0.000
218	A	575	ASN	0	-0.105	-0.059	48.970	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	576	GLU	-1	-0.941	-0.951	45.689	6.902	6.902	0.000	0.000	0.000	0.000
220	A	577	VAL	0	-0.039	-0.012	48.206	0.069	0.069	0.000	0.000	0.000	0.000
221	A	578	LEU	0	0.003	0.003	41.420	0.106	0.106	0.000	0.000	0.000	0.000
222	A	579	LYS	1	0.911	0.943	42.250	-7.110	-7.110	0.000	0.000	0.000	0.000
223	A	580	VAL	0	0.039	0.015	41.409	0.218	0.218	0.000	0.000	0.000	0.000
224	A	581	VAL	0	-0.007	0.018	39.066	-0.186	-0.186	0.000	0.000	0.000	0.000
225	A	582	THR	0	0.046	0.033	41.137	0.043	0.043	0.000	0.000	0.000	0.000
226	A	583	CYS	0	0.010	0.003	39.865	0.227	0.227	0.000	0.000	0.000	0.000
227	A	584	SER	0	-0.035	-0.016	42.445	-0.259	-0.259	0.000	0.000	0.000	0.000
228	A	585	GLY	0	0.045	0.021	44.437	0.047	0.047	0.000	0.000	0.000	0.000
229	A	586	ARG	1	0.892	0.938	44.588	-6.941	-6.941	0.000	0.000	0.000	0.000
230	A	587	VAL	0	0.046	0.014	38.951	0.039	0.039	0.000	0.000	0.000	0.000
231	A	588	GLU	-1	-0.811	-0.905	40.695	7.562	7.562	0.000	0.000	0.000	0.000
232	A	589	LYS	1	0.927	0.965	42.663	-7.391	-7.391	0.000	0.000	0.000	0.000
233	A	590	ALA	0	-0.091	-0.054	40.209	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	591	ILE	0	0.042	0.032	36.460	0.133	0.133	0.000	0.000	0.000	0.000
235	A	592	ALA	0	-0.001	-0.008	39.008	0.085	0.085	0.000	0.000	0.000	0.000
236	A	593	ASP	-1	-0.944	-0.972	41.684	7.228	7.228	0.000	0.000	0.000	0.000
237	A	594	GLY	0	-0.008	-0.002	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	595	VAL	0	-0.048	-0.018	37.189	0.247	0.247	0.000	0.000	0.000	0.000
239	A	596	GLN	0	0.028	0.023	36.248	-0.271	-0.271	0.000	0.000	0.000	0.000
240	A	597	GLN	0	-0.057	-0.057	38.328	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	598	THR	0	-0.030	-0.032	39.320	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	599	GLU	-1	-0.891	-0.929	37.789	7.599	7.599	0.000	0.000	0.000	0.000
243	A	600	HIS	0	-0.067	-0.021	33.981	0.425	0.425	0.000	0.000	0.000	0.000
244	A	601	GLY	0	0.019	-0.002	30.523	0.097	0.097	0.000	0.000	0.000	0.000
245	A	602	ASN	0	-0.064	-0.032	27.192	0.290	0.290	0.000	0.000	0.000	0.000
246	A	603	TYR	0	-0.025	0.014	30.123	-0.047	-0.047	0.000	0.000	0.000	0.000
247	A	604	LEU	0	0.018	0.018	32.095	-0.299	-0.299	0.000	0.000	0.000	0.000
248	A	605	SER	0	-0.049	-0.009	32.074	0.326	0.326	0.000	0.000	0.000	0.000
249	A	606	LEU	0	0.033	-0.005	32.916	-0.302	-0.302	0.000	0.000	0.000	0.000
250	A	607	GLU	-1	-0.921	-0.954	32.923	8.841	8.841	0.000	0.000	0.000	0.000
251	A	608	PRO	0	0.004	-0.018	30.469	-0.068	-0.068	0.000	0.000	0.000	0.000
252	A	609	ASP	-1	-0.919	-0.956	32.088	9.039	9.039	0.000	0.000	0.000	0.000
253	A	610	ILE	0	-0.014	0.002	34.918	-0.107	-0.107	0.000	0.000	0.000	0.000
254	A	611	SER	0	-0.023	-0.008	30.930	0.066	0.066	0.000	0.000	0.000	0.000
255	A	612	GLU	-1	-0.865	-0.941	28.670	11.324	11.324	0.000	0.000	0.000	0.000
256	A	613	SER	0	-0.102	-0.040	32.267	-0.070	-0.070	0.000	0.000	0.000	0.000
257	A	614	ILE	0	0.019	-0.003	34.940	-0.157	-0.157	0.000	0.000	0.000	0.000
258	A	615	VAL	0	0.025	0.023	29.337	-0.065	-0.065	0.000	0.000	0.000	0.000
259	A	616	ARG	1	0.970	0.982	32.642	-9.050	-9.050	0.000	0.000	0.000	0.000
260	A	617	SER	0	-0.065	-0.039	34.230	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	618	VAL	0	0.047	0.018	33.036	-0.165	-0.165	0.000	0.000	0.000	0.000
262	A	619	ALA	0	0.012	0.013	31.922	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	620	LYS	1	0.907	0.956	33.538	-8.018	-8.018	0.000	0.000	0.000	0.000
264	A	621	GLU	-1	-0.892	-0.969	36.587	7.749	7.749	0.000	0.000	0.000	0.000
265	A	622	ALA	0	-0.014	-0.009	33.911	-0.143	-0.143	0.000	0.000	0.000	0.000
266	A	623	GLU	-1	-0.922	-0.957	32.805	9.949	9.949	0.000	0.000	0.000	0.000
267	A	624	GLN	0	-0.048	-0.030	35.620	-0.321	-0.321	0.000	0.000	0.000	0.000
268	A	625	LEU	0	-0.037	-0.002	37.710	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	626	SER	0	0.065	0.037	34.206	-0.078	-0.078	0.000	0.000	0.000	0.000
270	A	627	LEU	0	-0.058	-0.025	36.269	0.032	0.032	0.000	0.000	0.000	0.000
271	A	628	ARG	1	0.830	0.909	38.175	-7.710	-7.710	0.000	0.000	0.000	0.000
272	A	629	GLN	0	-0.029	-0.014	37.454	-0.079	-0.079	0.000	0.000	0.000	0.000
273	A	630	GLU	-1	-0.911	-0.945	38.819	7.606	7.606	0.000	0.000	0.000	0.000
274	A	631	THR	0	0.003	0.000	34.427	0.298	0.298	0.000	0.000	0.000	0.000
275	A	632	ALA	0	0.004	-0.010	34.357	-0.242	-0.242	0.000	0.000	0.000	0.000
276	A	633	ILE	0	0.016	0.011	34.978	0.234	0.234	0.000	0.000	0.000	0.000
277	A	634	LEU	0	-0.046	-0.023	35.935	-0.126	-0.126	0.000	0.000	0.000	0.000
278	A	635	LEU	0	-0.007	0.007	38.199	0.023	0.023	0.000	0.000	0.000	0.000
279	A	636	CYS	0	-0.051	-0.006	39.350	0.048	0.048	0.000	0.000	0.000	0.000
280	A	637	SER	0	0.007	-0.012	41.983	-0.053	-0.053	0.000	0.000	0.000	0.000
281	A	638	PRO	0	0.037	-0.011	41.962	0.159	0.159	0.000	0.000	0.000	0.000
282	A	639	PRO	0	-0.027	-0.006	40.951	0.159	0.159	0.000	0.000	0.000	0.000
283	A	640	VAL	0	0.008	0.004	39.002	0.126	0.126	0.000	0.000	0.000	0.000
284	A	641	ARG	1	0.791	0.881	33.502	-8.719	-8.719	0.000	0.000	0.000	0.000
285	A	642	MET	0	0.032	0.019	33.633	0.334	0.334	0.000	0.000	0.000	0.000
286	A	643	TYR	0	-0.010	-0.010	33.265	0.289	0.289	0.000	0.000	0.000	0.000
287	A	644	VAL	0	0.019	0.005	33.428	0.278	0.278	0.000	0.000	0.000	0.000
288	A	645	LYS	1	0.892	0.958	28.780	-10.412	-10.412	0.000	0.000	0.000	0.000
289	A	646	GLN	0	-0.014	-0.024	28.898	0.389	0.389	0.000	0.000	0.000	0.000
290	A	647	LEU	0	-0.033	0.003	28.315	0.417	0.417	0.000	0.000	0.000	0.000
291	A	648	LEU	0	0.021	-0.011	28.866	0.298	0.298	0.000	0.000	0.000	0.000
292	A	649	GLU	-1	-0.982	-0.958	23.628	13.375	13.375	0.000	0.000	0.000	0.000
293	A	650	ARG	1	0.953	0.960	20.774	-14.255	-14.255	0.000	0.000	0.000	0.000
294	A	651	TYR	0	-0.051	-0.021	23.365	0.500	0.500	0.000	0.000	0.000	0.000
295	A	652	PHE	0	-0.021	-0.028	25.966	0.206	0.206	0.000	0.000	0.000	0.000
296	A	653	PRO	0	0.034	0.037	22.743	-0.409	-0.409	0.000	0.000	0.000	0.000
297	A	654	ASP	-1	-0.976	-1.003	25.420	11.798	11.798	0.000	0.000	0.000	0.000
298	A	655	LEU	0	0.031	0.039	27.904	-0.297	-0.297	0.000	0.000	0.000	0.000
299	A	656	PRO	0	-0.056	-0.027	31.196	0.007	0.007	0.000	0.000	0.000	0.000
300	A	657	VAL	0	0.009	0.009	32.964	-0.207	-0.207	0.000	0.000	0.000	0.000
301	A	658	LEU	0	-0.003	-0.005	35.448	0.029	0.029	0.000	0.000	0.000	0.000
302	A	659	SER	0	0.017	0.004	38.643	-0.123	-0.123	0.000	0.000	0.000	0.000
303	A	660	TYR	0	0.043	0.002	41.617	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	661	ASN	0	-0.019	-0.004	44.891	-0.156	-0.156	0.000	0.000	0.000	0.000
305	A	662	GLU	-1	-0.787	-0.887	39.239	8.180	8.180	0.000	0.000	0.000	0.000
306	A	663	LEU	0	-0.003	-0.019	42.493	0.066	0.066	0.000	0.000	0.000	0.000
307	A	664	GLU	-1	-0.882	-0.947	45.174	6.513	6.513	0.000	0.000	0.000	0.000
308	A	665	ALA	0	-0.003	-0.016	48.342	-0.015	-0.015	0.000	0.000	0.000	0.000
309	A	666	ASN	0	-0.059	-0.028	50.761	0.010	0.010	0.000	0.000	0.000	0.000
310	A	667	VAL	0	0.016	0.021	46.236	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	668	GLU	-1	-0.933	-0.958	49.683	5.996	5.996	0.000	0.000	0.000	0.000
312	A	669	VAL	0	0.023	0.002	45.789	0.145	0.145	0.000	0.000	0.000	0.000
313	A	670	GLN	0	-0.040	-0.021	47.096	-0.078	-0.078	0.000	0.000	0.000	0.000
314	A	671	SER	0	0.010	-0.001	45.480	0.106	0.106	0.000	0.000	0.000	0.000
315	A	672	ILE	0	-0.088	-0.036	43.407	-0.129	-0.129	0.000	0.000	0.000	0.000
316	A	673	GLY	0	0.020	0.015	42.604	-0.009	-0.009	0.000	0.000	0.000	0.000
317	A	674	VAL	0	-0.058	-0.023	43.426	-0.030	-0.030	0.000	0.000	0.000	0.000
318	A	675	VAL	0	0.059	0.032	38.134	0.028	0.028	0.000	0.000	0.000	0.000
319	A	676	ASP	-1	-0.866	-0.927	39.446	7.191	7.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:318:GLU)