FMO DATABASE

FMODB ID: M3L4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4486150.389727
FMO2-HF: Nuclear repulsion	4362629.139617
FMO2-HF: Total energy	-123521.25011
FMO2-MP2: Total energy	-123888.136236

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.
167.95	171.742	3.32	-3.134	-3.979	-0.003

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 : -0.949 / q_NPA : -0.993

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	-0.041	-0.018	3.011	-9.358	-6.413	0.086	-1.389	-1.642	0.006
4	A	321	GLU	-1	-0.903	-0.949	2.190	28.913	29.568	3.235	-1.720	-2.171	-0.009
5	A	322	GLU	-1	-0.922	-0.954	4.762	28.780	28.972	-0.001	-0.025	-0.166	0.000
6	A	323	GLU	-1	-0.774	-0.855	6.882	21.446	21.446	0.000	0.000	0.000	0.000
7	A	324	ALA	0	-0.031	-0.033	7.613	-2.010	-2.010	0.000	0.000	0.000	0.000
8	A	325	GLU	-1	-0.984	-0.979	8.746	19.603	19.603	0.000	0.000	0.000	0.000
9	A	326	VAL	0	-0.099	-0.043	10.365	-1.316	-1.316	0.000	0.000	0.000	0.000
10	A	327	ASP	-1	-0.955	-0.968	12.162	17.010	17.010	0.000	0.000	0.000	0.000
11	A	328	GLU	-1	-0.949	-0.987	14.075	14.711	14.711	0.000	0.000	0.000	0.000
12	A	329	LEU	0	-0.058	-0.038	10.927	-0.712	-0.712	0.000	0.000	0.000	0.000
13	A	330	LYS	1	0.952	0.990	13.246	-13.117	-13.117	0.000	0.000	0.000	0.000
14	A	331	SER	0	-0.122	-0.084	15.783	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	332	PRO	0	0.029	-0.009	16.820	0.494	0.494	0.000	0.000	0.000	0.000
16	A	333	GLU	-1	-0.841	-0.906	17.494	12.689	12.689	0.000	0.000	0.000	0.000
17	A	334	SER	0	-0.040	-0.011	16.298	0.053	0.053	0.000	0.000	0.000	0.000
18	A	335	VAL	0	0.076	0.038	11.711	0.636	0.636	0.000	0.000	0.000	0.000
19	A	336	VAL	0	-0.020	-0.013	12.281	0.839	0.839	0.000	0.000	0.000	0.000
20	A	337	GLN	0	-0.016	0.002	13.500	0.518	0.518	0.000	0.000	0.000	0.000
21	A	338	LEU	0	0.042	0.031	7.453	0.425	0.425	0.000	0.000	0.000	0.000
22	A	339	LEU	0	-0.083	-0.039	8.891	1.638	1.638	0.000	0.000	0.000	0.000
23	A	340	HIS	1	0.772	0.870	9.134	-22.610	-22.610	0.000	0.000	0.000	0.000
24	A	341	ILE	0	0.013	-0.009	11.807	0.355	0.355	0.000	0.000	0.000	0.000
25	A	342	ASP	-1	-0.873	-0.915	14.791	15.581	15.581	0.000	0.000	0.000	0.000
26	A	343	PRO	0	-0.026	-0.012	15.944	0.658	0.658	0.000	0.000	0.000	0.000
27	A	344	ILE	0	0.032	0.002	17.277	0.478	0.478	0.000	0.000	0.000	0.000
28	A	345	GLU	-1	-0.760	-0.828	12.247	19.909	19.909	0.000	0.000	0.000	0.000
29	A	346	PHE	0	-0.005	-0.003	15.456	0.832	0.832	0.000	0.000	0.000	0.000
30	A	347	GLU	-1	-0.758	-0.854	10.805	24.468	24.468	0.000	0.000	0.000	0.000
31	A	348	PHE	0	0.008	-0.005	14.904	0.356	0.356	0.000	0.000	0.000	0.000
32	A	349	GLY	0	0.115	0.090	16.021	0.201	0.201	0.000	0.000	0.000	0.000
33	A	350	TYR	0	0.038	-0.016	16.640	-1.128	-1.128	0.000	0.000	0.000	0.000
34	A	351	GLY	0	-0.006	-0.001	19.826	-0.750	-0.750	0.000	0.000	0.000	0.000
35	A	352	LEU	0	-0.070	-0.040	18.410	-0.733	-0.733	0.000	0.000	0.000	0.000
36	A	353	ILE	0	0.036	0.021	21.523	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	354	PRO	0	-0.040	-0.014	23.525	-0.356	-0.356	0.000	0.000	0.000	0.000
38	A	355	LEU	0	-0.006	-0.008	22.679	-0.406	-0.406	0.000	0.000	0.000	0.000
39	A	356	ALA	0	-0.016	-0.013	22.458	-0.221	-0.221	0.000	0.000	0.000	0.000
40	A	357	ASP	-1	-0.850	-0.907	24.554	10.983	10.983	0.000	0.000	0.000	0.000
41	A	358	ALA	0	-0.005	-0.008	27.311	-0.235	-0.235	0.000	0.000	0.000	0.000
42	A	359	ASN	0	-0.145	-0.082	29.595	-0.476	-0.476	0.000	0.000	0.000	0.000
43	A	360	GLN	0	-0.035	-0.016	28.871	-0.244	-0.244	0.000	0.000	0.000	0.000
44	A	361	GLY	0	-0.005	0.002	31.730	0.088	0.088	0.000	0.000	0.000	0.000
45	A	362	GLY	0	0.031	0.036	28.945	0.240	0.240	0.000	0.000	0.000	0.000
46	A	363	ASP	-1	-0.814	-0.904	28.971	9.799	9.799	0.000	0.000	0.000	0.000
47	A	364	LEU	0	-0.012	0.011	21.901	-0.125	-0.125	0.000	0.000	0.000	0.000
48	A	365	LEU	0	0.060	0.016	25.604	0.057	0.057	0.000	0.000	0.000	0.000
49	A	366	ASP	-1	-0.878	-0.941	27.861	9.151	9.151	0.000	0.000	0.000	0.000
50	A	367	ARG	1	0.741	0.850	27.549	-10.492	-10.492	0.000	0.000	0.000	0.000
51	A	368	ILE	0	-0.009	0.001	22.995	0.001	0.001	0.000	0.000	0.000	0.000
52	A	369	VAL	0	-0.031	-0.015	27.000	-0.089	-0.089	0.000	0.000	0.000	0.000
53	A	370	MET	0	0.029	0.025	30.421	-0.274	-0.274	0.000	0.000	0.000	0.000
54	A	371	ILE	0	0.035	0.032	25.116	-0.163	-0.163	0.000	0.000	0.000	0.000
55	A	372	ARG	1	0.822	0.894	25.648	-11.105	-11.105	0.000	0.000	0.000	0.000
56	A	373	ARG	1	0.880	0.919	29.570	-8.965	-8.965	0.000	0.000	0.000	0.000
57	A	374	GLN	0	-0.026	-0.014	29.810	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	375	LEU	0	0.023	0.005	26.387	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	376	ALA	0	0.025	0.034	30.711	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	377	LEU	0	-0.087	-0.042	32.872	-0.256	-0.256	0.000	0.000	0.000	0.000
61	A	378	GLU	-1	-0.819	-0.921	31.366	9.847	9.847	0.000	0.000	0.000	0.000
62	A	379	LEU	0	-0.005	-0.003	28.066	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	380	GLY	0	0.016	0.000	32.376	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	381	LEU	0	-0.042	-0.012	25.693	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	382	VAL	0	-0.001	-0.001	29.842	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	383	ILE	0	0.008	0.013	24.580	0.124	0.124	0.000	0.000	0.000	0.000
67	A	384	PRO	0	0.080	0.043	22.478	-0.400	-0.400	0.000	0.000	0.000	0.000
68	A	385	VAL	0	0.000	-0.005	23.118	0.078	0.078	0.000	0.000	0.000	0.000
69	A	386	VAL	0	-0.019	0.000	19.902	0.351	0.351	0.000	0.000	0.000	0.000
70	A	387	ARG	1	0.838	0.904	14.718	-16.845	-16.845	0.000	0.000	0.000	0.000
71	A	388	ILE	0	-0.020	-0.021	18.187	0.691	0.691	0.000	0.000	0.000	0.000
72	A	389	ARG	1	0.773	0.856	10.172	-21.590	-21.590	0.000	0.000	0.000	0.000
73	A	390	ASP	-1	-0.900	-0.937	16.487	15.804	15.804	0.000	0.000	0.000	0.000
74	A	391	ASN	0	-0.028	-0.053	9.735	0.230	0.230	0.000	0.000	0.000	0.000
75	A	392	ILE	0	0.031	0.007	13.147	0.103	0.103	0.000	0.000	0.000	0.000
76	A	393	ALA	0	0.035	0.034	8.430	-0.193	-0.193	0.000	0.000	0.000	0.000
77	A	394	LEU	0	-0.083	-0.024	9.759	1.693	1.693	0.000	0.000	0.000	0.000
78	A	395	GLN	0	0.054	0.024	12.037	-2.728	-2.728	0.000	0.000	0.000	0.000
79	A	396	PRO	0	-0.002	0.001	14.781	-0.425	-0.425	0.000	0.000	0.000	0.000
80	A	397	ASN	0	-0.011	-0.020	18.320	-0.747	-0.747	0.000	0.000	0.000	0.000
81	A	398	GLU	-1	-0.856	-0.927	12.803	20.942	20.942	0.000	0.000	0.000	0.000
82	A	399	TYR	0	-0.050	-0.050	15.482	-0.542	-0.542	0.000	0.000	0.000	0.000
83	A	400	ARG	1	0.807	0.877	6.248	-32.070	-32.070	0.000	0.000	0.000	0.000
84	A	401	LEU	0	-0.029	-0.010	13.277	-1.180	-1.180	0.000	0.000	0.000	0.000
85	A	402	LYS	1	0.823	0.884	8.838	-23.513	-23.513	0.000	0.000	0.000	0.000
86	A	403	ILE	0	0.002	-0.009	13.464	-1.631	-1.631	0.000	0.000	0.000	0.000
87	A	404	LYS	1	0.862	0.919	14.680	-13.369	-13.369	0.000	0.000	0.000	0.000
88	A	405	GLY	0	0.025	0.028	11.454	0.136	0.136	0.000	0.000	0.000	0.000
89	A	406	ASN	0	-0.027	0.000	9.640	3.649	3.649	0.000	0.000	0.000	0.000
90	A	407	GLU	-1	-0.776	-0.867	7.575	32.602	32.602	0.000	0.000	0.000	0.000
91	A	408	VAL	0	-0.039	-0.022	10.454	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	409	ALA	0	-0.037	-0.033	13.134	-1.227	-1.227	0.000	0.000	0.000	0.000
93	A	410	LYS	1	0.917	0.962	8.231	-32.442	-32.442	0.000	0.000	0.000	0.000
94	A	411	GLY	0	0.013	0.015	13.736	-0.668	-0.668	0.000	0.000	0.000	0.000
95	A	412	GLU	-1	-0.883	-0.928	16.121	17.391	17.391	0.000	0.000	0.000	0.000
96	A	413	LEU	0	-0.066	-0.033	18.693	-0.852	-0.852	0.000	0.000	0.000	0.000
97	A	414	LEU	0	0.008	0.001	22.087	0.104	0.104	0.000	0.000	0.000	0.000
98	A	415	LEU	0	0.016	-0.005	23.967	-0.441	-0.441	0.000	0.000	0.000	0.000
99	A	416	ASP	-1	-0.948	-0.961	27.070	10.454	10.454	0.000	0.000	0.000	0.000
100	A	417	HIS	0	-0.063	-0.033	28.203	-0.389	-0.389	0.000	0.000	0.000	0.000
101	A	418	TYR	0	-0.011	-0.019	30.167	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	419	LEU	0	0.003	0.012	25.717	0.060	0.060	0.000	0.000	0.000	0.000
103	A	420	ALA	0	-0.045	-0.050	29.538	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	461	THR	0	0.040	0.022	33.591	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	462	VAL	0	-0.044	-0.011	33.588	0.274	0.274	0.000	0.000	0.000	0.000
106	A	463	VAL	0	-0.005	0.009	29.292	-0.188	-0.188	0.000	0.000	0.000	0.000
107	A	464	ASP	-1	-0.752	-0.847	30.183	10.384	10.384	0.000	0.000	0.000	0.000
108	A	465	PRO	0	0.069	0.022	25.421	0.211	0.211	0.000	0.000	0.000	0.000
109	A	466	ALA	0	0.063	0.029	25.401	0.469	0.469	0.000	0.000	0.000	0.000
110	A	467	SER	0	-0.028	-0.033	26.542	0.183	0.183	0.000	0.000	0.000	0.000
111	A	468	VAL	0	0.001	0.016	23.229	0.080	0.080	0.000	0.000	0.000	0.000
112	A	469	VAL	0	0.026	0.018	20.415	0.329	0.329	0.000	0.000	0.000	0.000
113	A	470	SER	0	-0.034	-0.039	22.687	0.196	0.196	0.000	0.000	0.000	0.000
114	A	471	THR	0	0.034	-0.001	25.207	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	472	HIS	0	-0.020	0.018	17.209	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	473	ILE	0	0.021	0.010	19.905	0.459	0.459	0.000	0.000	0.000	0.000
117	A	474	THR	0	0.003	0.001	21.613	0.069	0.069	0.000	0.000	0.000	0.000
118	A	475	GLU	-1	-0.833	-0.911	23.623	11.466	11.466	0.000	0.000	0.000	0.000
119	A	476	LYS	1	0.842	0.917	16.725	-17.466	-17.466	0.000	0.000	0.000	0.000
120	A	477	ILE	0	0.003	-0.011	20.577	0.235	0.235	0.000	0.000	0.000	0.000
121	A	478	LYS	1	0.820	0.909	22.209	-11.022	-11.022	0.000	0.000	0.000	0.000
122	A	479	GLN	0	0.002	0.013	19.155	0.428	0.428	0.000	0.000	0.000	0.000
123	A	480	HIS	1	0.838	0.885	16.776	-16.912	-16.912	0.000	0.000	0.000	0.000
124	A	481	ALA	0	0.050	0.051	21.199	0.057	0.057	0.000	0.000	0.000	0.000
125	A	482	HIS	0	-0.016	-0.013	20.873	-0.825	-0.825	0.000	0.000	0.000	0.000
126	A	483	GLU	-1	-0.845	-0.895	17.758	16.425	16.425	0.000	0.000	0.000	0.000
127	A	484	LEU	0	-0.035	-0.039	20.063	0.156	0.156	0.000	0.000	0.000	0.000
128	A	485	ILE	0	0.009	0.047	22.902	-0.316	-0.316	0.000	0.000	0.000	0.000
129	A	486	GLY	0	0.019	0.008	24.633	0.011	0.011	0.000	0.000	0.000	0.000
130	A	487	ARG	1	0.979	0.986	25.349	-10.057	-10.057	0.000	0.000	0.000	0.000
131	A	488	GLN	0	-0.021	-0.020	25.163	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	489	GLU	-1	-0.810	-0.908	24.867	11.223	11.223	0.000	0.000	0.000	0.000
133	A	490	THR	0	0.007	-0.008	29.220	-0.348	-0.348	0.000	0.000	0.000	0.000
134	A	491	LYS	1	0.859	0.907	31.292	-8.847	-8.847	0.000	0.000	0.000	0.000
135	A	492	GLN	0	-0.007	0.019	31.544	-0.075	-0.075	0.000	0.000	0.000	0.000
136	A	493	LEU	0	0.005	0.003	32.268	-0.277	-0.277	0.000	0.000	0.000	0.000
137	A	494	ILE	0	0.011	0.011	34.929	-0.237	-0.237	0.000	0.000	0.000	0.000
138	A	495	ASP	-1	-0.860	-0.934	36.617	7.785	7.785	0.000	0.000	0.000	0.000
139	A	496	HIS	0	0.038	0.024	37.989	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	497	LEU	0	-0.015	-0.001	39.579	-0.196	-0.196	0.000	0.000	0.000	0.000
141	A	498	LYS	1	0.861	0.921	39.884	-7.680	-7.680	0.000	0.000	0.000	0.000
142	A	499	GLU	-1	-0.965	-0.975	42.069	6.972	6.972	0.000	0.000	0.000	0.000
143	A	500	SER	0	-0.038	-0.018	44.955	-0.141	-0.141	0.000	0.000	0.000	0.000
144	A	501	TYR	0	-0.031	-0.024	45.091	-0.155	-0.155	0.000	0.000	0.000	0.000
145	A	502	PRO	0	0.023	0.012	45.670	0.098	0.098	0.000	0.000	0.000	0.000
146	A	503	VAL	0	-0.003	-0.007	46.645	0.039	0.039	0.000	0.000	0.000	0.000
147	A	504	LEU	0	0.034	0.027	44.585	0.022	0.022	0.000	0.000	0.000	0.000
148	A	505	VAL	0	-0.018	-0.021	41.074	0.116	0.116	0.000	0.000	0.000	0.000
149	A	506	GLU	-1	-1.001	-0.998	42.981	6.642	6.642	0.000	0.000	0.000	0.000
150	A	507	GLU	-1	-0.848	-0.896	45.244	6.445	6.445	0.000	0.000	0.000	0.000
151	A	508	VAL	0	-0.031	-0.008	39.933	0.066	0.066	0.000	0.000	0.000	0.000
152	A	509	THR	0	-0.084	-0.046	38.182	0.220	0.220	0.000	0.000	0.000	0.000
153	A	510	PRO	0	-0.070	-0.043	38.713	-0.096	-0.096	0.000	0.000	0.000	0.000
154	A	511	ASN	0	-0.060	-0.029	39.831	0.007	0.007	0.000	0.000	0.000	0.000
155	A	512	PRO	0	0.052	0.036	42.013	-0.118	-0.118	0.000	0.000	0.000	0.000
156	A	513	LEU	0	0.027	0.019	37.439	0.199	0.199	0.000	0.000	0.000	0.000
157	A	514	SER	0	0.006	-0.014	33.979	0.057	0.057	0.000	0.000	0.000	0.000
158	A	515	VAL	0	0.023	-0.015	31.573	0.109	0.109	0.000	0.000	0.000	0.000
159	A	516	GLY	0	-0.008	-0.003	30.136	0.194	0.194	0.000	0.000	0.000	0.000
160	A	517	ASP	-1	-0.776	-0.863	30.579	9.238	9.238	0.000	0.000	0.000	0.000
161	A	518	ILE	0	0.048	0.030	32.995	0.106	0.106	0.000	0.000	0.000	0.000
162	A	519	GLN	0	-0.012	-0.011	25.421	-0.154	-0.154	0.000	0.000	0.000	0.000
163	A	520	LYS	1	0.858	0.927	28.141	-9.625	-9.625	0.000	0.000	0.000	0.000
164	A	521	VAL	0	0.040	0.024	29.559	0.150	0.150	0.000	0.000	0.000	0.000
165	A	522	LEU	0	-0.005	-0.006	30.779	0.064	0.064	0.000	0.000	0.000	0.000
166	A	523	ALA	0	-0.009	-0.011	26.005	0.130	0.130	0.000	0.000	0.000	0.000
167	A	524	LYS	1	0.765	0.876	27.727	-9.253	-9.253	0.000	0.000	0.000	0.000
168	A	525	LEU	0	0.015	0.006	29.576	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	526	LEU	0	0.016	0.003	27.708	0.113	0.113	0.000	0.000	0.000	0.000
170	A	527	LYS	1	0.883	0.939	24.638	-12.024	-12.024	0.000	0.000	0.000	0.000
171	A	528	GLU	-1	-0.858	-0.905	27.224	10.175	10.175	0.000	0.000	0.000	0.000
172	A	529	LYS	1	0.808	0.907	25.323	-12.192	-12.192	0.000	0.000	0.000	0.000
173	A	530	VAL	0	0.030	0.041	30.770	-0.321	-0.321	0.000	0.000	0.000	0.000
174	A	531	SER	0	-0.016	-0.026	33.071	0.110	0.110	0.000	0.000	0.000	0.000
175	A	532	ILE	0	0.016	-0.007	31.397	-0.222	-0.222	0.000	0.000	0.000	0.000
176	A	533	ARG	1	0.920	0.964	35.108	-8.219	-8.219	0.000	0.000	0.000	0.000
177	A	534	ASN	0	-0.023	0.011	37.676	-0.217	-0.217	0.000	0.000	0.000	0.000
178	A	535	LEU	0	0.029	-0.001	36.139	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	536	VAL	0	0.011	0.014	39.905	0.002	0.002	0.000	0.000	0.000	0.000
180	A	537	THR	0	0.064	0.041	42.888	-0.034	-0.034	0.000	0.000	0.000	0.000
181	A	538	ILE	0	-0.015	0.007	36.421	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	539	PHE	0	0.019	-0.017	37.120	0.063	0.063	0.000	0.000	0.000	0.000
183	A	540	GLU	-1	-0.900	-0.946	41.708	6.553	6.553	0.000	0.000	0.000	0.000
184	A	541	THR	0	-0.020	-0.019	41.738	-0.114	-0.114	0.000	0.000	0.000	0.000
185	A	542	LEU	0	-0.036	-0.032	37.264	0.012	0.012	0.000	0.000	0.000	0.000
186	A	543	ALA	0	-0.048	-0.018	41.641	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	544	ASP	-1	-0.944	-0.964	44.884	6.413	6.413	0.000	0.000	0.000	0.000
188	A	545	TYR	0	-0.007	-0.006	42.925	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	546	GLY	0	0.009	0.009	41.569	0.043	0.043	0.000	0.000	0.000	0.000
190	A	547	LYS	1	0.781	0.862	42.548	-6.599	-6.599	0.000	0.000	0.000	0.000
191	A	548	LEU	0	-0.055	-0.013	44.874	-0.090	-0.090	0.000	0.000	0.000	0.000
192	A	549	THR	0	-0.001	-0.007	40.099	0.094	0.094	0.000	0.000	0.000	0.000
193	A	550	THR	0	0.019	0.008	37.407	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	551	ASP	-1	-0.871	-0.922	35.588	9.050	9.050	0.000	0.000	0.000	0.000
195	A	552	SER	0	0.027	-0.009	31.800	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	553	ASP	-1	-0.824	-0.906	31.296	10.054	10.054	0.000	0.000	0.000	0.000
197	A	554	LEU	0	0.033	0.002	34.075	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	555	LEU	0	-0.020	-0.009	36.609	-0.129	-0.129	0.000	0.000	0.000	0.000
199	A	556	THR	0	0.001	0.017	32.946	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	557	GLU	-1	-0.807	-0.887	35.473	8.894	8.894	0.000	0.000	0.000	0.000
201	A	558	TYR	0	0.007	0.006	38.518	-0.124	-0.124	0.000	0.000	0.000	0.000
202	A	559	THR	0	-0.019	-0.022	37.743	-0.154	-0.154	0.000	0.000	0.000	0.000
203	A	560	ARG	1	0.824	0.875	34.080	-9.005	-9.005	0.000	0.000	0.000	0.000
204	A	561	GLN	0	-0.006	0.006	39.083	-0.085	-0.085	0.000	0.000	0.000	0.000
205	A	562	ALA	0	-0.003	0.003	42.704	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	563	LEU	0	-0.071	-0.028	38.319	-0.115	-0.115	0.000	0.000	0.000	0.000
207	A	564	ALA	0	0.049	0.024	41.848	0.107	0.107	0.000	0.000	0.000	0.000
208	A	565	LYS	1	0.843	0.917	43.713	-6.548	-6.548	0.000	0.000	0.000	0.000
209	A	566	GLN	0	-0.065	-0.034	37.575	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	567	ILE	0	0.030	0.010	38.013	0.149	0.149	0.000	0.000	0.000	0.000
211	A	568	THR	0	-0.013	-0.004	40.185	0.121	0.121	0.000	0.000	0.000	0.000
212	A	569	ALA	0	-0.039	-0.014	42.407	0.024	0.024	0.000	0.000	0.000	0.000
213	A	570	GLN	0	-0.101	-0.043	33.820	-0.058	-0.058	0.000	0.000	0.000	0.000
214	A	571	PHE	0	-0.021	-0.026	34.429	0.222	0.222	0.000	0.000	0.000	0.000
215	A	572	ALA	0	-0.020	-0.001	39.792	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	573	LYS	1	0.864	0.919	42.288	-7.400	-7.400	0.000	0.000	0.000	0.000
217	A	574	GLU	-1	-0.875	-0.945	45.496	6.299	6.299	0.000	0.000	0.000	0.000
218	A	575	ASN	0	-0.126	-0.074	48.970	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	576	GLU	-1	-0.807	-0.862	46.036	7.049	7.049	0.000	0.000	0.000	0.000
220	A	577	VAL	0	0.012	0.014	48.404	0.083	0.083	0.000	0.000	0.000	0.000
221	A	578	LEU	0	0.013	0.010	41.457	0.105	0.105	0.000	0.000	0.000	0.000
222	A	579	LYS	1	0.797	0.882	42.163	-7.241	-7.241	0.000	0.000	0.000	0.000
223	A	580	VAL	0	0.004	0.003	41.037	0.219	0.219	0.000	0.000	0.000	0.000
224	A	581	VAL	0	-0.009	0.020	38.692	-0.192	-0.192	0.000	0.000	0.000	0.000
225	A	582	THR	0	0.047	0.034	41.048	0.069	0.069	0.000	0.000	0.000	0.000
226	A	583	CYS	0	0.015	0.008	39.754	0.234	0.234	0.000	0.000	0.000	0.000
227	A	584	SER	0	-0.032	-0.026	42.111	-0.262	-0.262	0.000	0.000	0.000	0.000
228	A	585	GLY	0	0.046	0.018	44.100	0.053	0.053	0.000	0.000	0.000	0.000
229	A	586	ARG	1	0.774	0.844	44.300	-7.037	-7.037	0.000	0.000	0.000	0.000
230	A	587	VAL	0	0.031	0.011	38.587	0.054	0.054	0.000	0.000	0.000	0.000
231	A	588	GLU	-1	-0.794	-0.877	40.368	7.620	7.620	0.000	0.000	0.000	0.000
232	A	589	LYS	1	0.830	0.903	42.315	-7.402	-7.402	0.000	0.000	0.000	0.000
233	A	590	ALA	0	-0.050	-0.028	39.909	0.003	0.003	0.000	0.000	0.000	0.000
234	A	591	ILE	0	0.031	0.011	36.242	0.143	0.143	0.000	0.000	0.000	0.000
235	A	592	ALA	0	0.000	-0.002	38.673	0.085	0.085	0.000	0.000	0.000	0.000
236	A	593	ASP	-1	-0.850	-0.913	41.332	7.352	7.352	0.000	0.000	0.000	0.000
237	A	594	GLY	0	0.013	0.012	37.439	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	595	VAL	0	-0.049	-0.013	36.867	0.256	0.256	0.000	0.000	0.000	0.000
239	A	596	GLN	0	-0.012	-0.003	35.858	-0.285	-0.285	0.000	0.000	0.000	0.000
240	A	597	GLN	0	-0.039	-0.038	37.697	-0.162	-0.162	0.000	0.000	0.000	0.000
241	A	598	THR	0	-0.040	-0.042	38.586	0.040	0.040	0.000	0.000	0.000	0.000
242	A	599	GLU	-1	-0.894	-0.929	37.516	7.736	7.736	0.000	0.000	0.000	0.000
243	A	600	HIS	0	-0.060	-0.015	33.791	0.452	0.452	0.000	0.000	0.000	0.000
244	A	601	GLY	0	0.015	-0.002	30.484	0.091	0.091	0.000	0.000	0.000	0.000
245	A	602	ASN	0	-0.077	-0.041	26.981	0.328	0.328	0.000	0.000	0.000	0.000
246	A	603	TYR	0	-0.002	0.023	30.033	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	604	LEU	0	0.018	0.013	31.785	-0.308	-0.308	0.000	0.000	0.000	0.000
248	A	605	SER	0	-0.043	-0.010	31.752	0.334	0.334	0.000	0.000	0.000	0.000
249	A	606	LEU	0	0.034	-0.003	32.639	-0.318	-0.318	0.000	0.000	0.000	0.000
250	A	607	GLU	-1	-0.919	-0.953	32.678	8.985	8.985	0.000	0.000	0.000	0.000
251	A	608	PRO	0	0.007	-0.020	30.177	-0.080	-0.080	0.000	0.000	0.000	0.000
252	A	609	ASP	-1	-0.955	-0.965	31.895	9.162	9.162	0.000	0.000	0.000	0.000
253	A	610	ILE	0	0.004	-0.002	34.739	-0.098	-0.098	0.000	0.000	0.000	0.000
254	A	611	SER	0	0.041	0.023	30.589	-0.098	-0.098	0.000	0.000	0.000	0.000
255	A	612	GLU	-1	-0.851	-0.916	28.582	11.572	11.572	0.000	0.000	0.000	0.000
256	A	613	SER	0	-0.032	-0.008	32.043	-0.068	-0.068	0.000	0.000	0.000	0.000
257	A	614	ILE	0	0.005	0.002	34.658	-0.178	-0.178	0.000	0.000	0.000	0.000
258	A	615	VAL	0	0.031	0.023	29.020	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	616	ARG	1	0.949	0.971	32.284	-9.199	-9.199	0.000	0.000	0.000	0.000
260	A	617	SER	0	-0.093	-0.037	33.616	-0.211	-0.211	0.000	0.000	0.000	0.000
261	A	618	VAL	0	0.042	0.009	32.821	-0.169	-0.169	0.000	0.000	0.000	0.000
262	A	619	ALA	0	0.012	0.014	31.259	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	620	LYS	1	0.848	0.923	32.899	-8.126	-8.126	0.000	0.000	0.000	0.000
264	A	621	GLU	-1	-0.828	-0.926	35.975	7.761	7.761	0.000	0.000	0.000	0.000
265	A	622	ALA	0	-0.003	-0.001	33.370	-0.151	-0.151	0.000	0.000	0.000	0.000
266	A	623	GLU	-1	-0.925	-0.956	32.641	9.961	9.961	0.000	0.000	0.000	0.000
267	A	624	GLN	0	-0.048	-0.036	35.053	-0.275	-0.275	0.000	0.000	0.000	0.000
268	A	625	LEU	0	-0.047	-0.018	37.429	-0.183	-0.183	0.000	0.000	0.000	0.000
269	A	626	SER	0	0.061	0.037	33.657	-0.086	-0.086	0.000	0.000	0.000	0.000
270	A	627	LEU	0	-0.046	-0.018	35.743	0.017	0.017	0.000	0.000	0.000	0.000
271	A	628	ARG	1	0.827	0.915	37.680	-7.783	-7.783	0.000	0.000	0.000	0.000
272	A	629	GLN	0	-0.031	-0.016	36.881	-0.058	-0.058	0.000	0.000	0.000	0.000
273	A	630	GLU	-1	-0.900	-0.947	38.431	7.698	7.698	0.000	0.000	0.000	0.000
274	A	631	THR	0	-0.015	-0.005	34.521	0.316	0.316	0.000	0.000	0.000	0.000
275	A	632	ALA	0	-0.005	-0.005	34.098	-0.246	-0.246	0.000	0.000	0.000	0.000
276	A	633	ILE	0	0.027	0.009	34.982	0.236	0.236	0.000	0.000	0.000	0.000
277	A	634	LEU	0	-0.031	-0.016	35.536	-0.133	-0.133	0.000	0.000	0.000	0.000
278	A	635	LEU	0	-0.002	0.012	38.197	0.027	0.027	0.000	0.000	0.000	0.000
279	A	636	CYS	0	-0.067	-0.020	39.218	0.062	0.062	0.000	0.000	0.000	0.000
280	A	637	SER	0	-0.003	-0.041	41.769	-0.047	-0.047	0.000	0.000	0.000	0.000
281	A	638	PRO	0	0.024	-0.010	41.742	0.173	0.173	0.000	0.000	0.000	0.000
282	A	639	PRO	0	-0.029	-0.012	40.910	0.164	0.164	0.000	0.000	0.000	0.000
283	A	640	VAL	0	0.005	0.002	38.724	0.133	0.133	0.000	0.000	0.000	0.000
284	A	641	ARG	1	0.763	0.846	33.602	-8.861	-8.861	0.000	0.000	0.000	0.000
285	A	642	MET	0	0.014	0.022	33.648	0.294	0.294	0.000	0.000	0.000	0.000
286	A	643	TYR	0	0.007	-0.007	33.117	0.280	0.280	0.000	0.000	0.000	0.000
287	A	644	VAL	0	0.015	0.004	33.047	0.291	0.291	0.000	0.000	0.000	0.000
288	A	645	LYS	1	0.833	0.921	28.973	-10.589	-10.589	0.000	0.000	0.000	0.000
289	A	646	GLN	0	-0.011	-0.011	28.733	0.437	0.437	0.000	0.000	0.000	0.000
290	A	647	LEU	0	-0.031	-0.002	27.937	0.442	0.442	0.000	0.000	0.000	0.000
291	A	648	LEU	0	0.009	-0.013	28.528	0.311	0.311	0.000	0.000	0.000	0.000
292	A	649	GLU	-1	-0.896	-0.908	24.080	13.245	13.245	0.000	0.000	0.000	0.000
293	A	650	ARG	1	0.940	0.953	20.698	-14.510	-14.510	0.000	0.000	0.000	0.000
294	A	651	TYR	0	-0.087	-0.052	23.040	0.584	0.584	0.000	0.000	0.000	0.000
295	A	652	PHE	0	-0.022	-0.022	25.487	0.174	0.174	0.000	0.000	0.000	0.000
296	A	653	PRO	0	0.033	0.035	22.648	-0.435	-0.435	0.000	0.000	0.000	0.000
297	A	654	ASP	-1	-0.946	-0.983	25.556	12.009	12.009	0.000	0.000	0.000	0.000
298	A	655	LEU	0	0.030	0.034	27.972	-0.319	-0.319	0.000	0.000	0.000	0.000
299	A	656	PRO	0	-0.026	-0.013	31.276	0.015	0.015	0.000	0.000	0.000	0.000
300	A	657	VAL	0	0.011	0.011	32.909	-0.211	-0.211	0.000	0.000	0.000	0.000
301	A	658	LEU	0	0.013	0.008	35.451	0.035	0.035	0.000	0.000	0.000	0.000
302	A	659	SER	0	0.025	0.002	38.705	-0.121	-0.121	0.000	0.000	0.000	0.000
303	A	660	TYR	0	0.036	-0.005	41.582	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	661	ASN	0	-0.045	-0.020	44.898	-0.149	-0.149	0.000	0.000	0.000	0.000
305	A	662	GLU	-1	-0.798	-0.873	39.103	8.324	8.324	0.000	0.000	0.000	0.000
306	A	663	LEU	0	-0.011	-0.011	42.321	0.059	0.059	0.000	0.000	0.000	0.000
307	A	664	GLU	-1	-0.782	-0.878	45.251	6.585	6.585	0.000	0.000	0.000	0.000
308	A	665	ALA	0	0.012	-0.010	48.411	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	666	ASN	0	-0.057	-0.025	50.694	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	667	VAL	0	0.004	0.008	46.261	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	668	GLU	-1	-0.917	-0.948	49.737	6.085	6.085	0.000	0.000	0.000	0.000
312	A	669	VAL	0	0.003	-0.008	45.582	0.148	0.148	0.000	0.000	0.000	0.000
313	A	670	GLN	0	-0.029	-0.017	47.108	-0.096	-0.096	0.000	0.000	0.000	0.000
314	A	671	SER	0	0.006	-0.004	45.261	0.099	0.099	0.000	0.000	0.000	0.000
315	A	672	ILE	0	-0.077	-0.040	42.804	-0.132	-0.132	0.000	0.000	0.000	0.000
316	A	673	GLY	0	0.019	0.013	42.063	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	674	VAL	0	-0.057	-0.023	43.038	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	675	VAL	0	0.026	0.013	37.712	0.031	0.031	0.000	0.000	0.000	0.000
319	A	676	ASP	-1	-0.739	-0.834	39.066	7.198	7.198	0.000	0.000	0.000	0.000

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