FMO DATABASE

FMODB ID: JL9Y9

Calculation Name: 2GQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GQ0

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6Z3

Base Structure: X-ray

Registration Date: 2023-09-19

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3536235.990475
FMO2-HF: Nuclear repulsion	3431409.655971
FMO2-HF: Total energy	-104826.334504
FMO2-MP2: Total energy	-105134.216679

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:230:ALA)

Summations of interaction energy for fragment #1(A:230:ALA)

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.
0.231	1.317	-0.001	-0.426	-0.659	0.003

Interaction energy analysis for fragmet #1(A:230:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.003

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	232	ALA	0	0.036	0.016	3.820	-0.786	0.300	-0.001	-0.426	-0.659	0.003
4	A	233	LEU	0	0.054	0.047	6.143	0.467	0.467	0.000	0.000	0.000	0.000
5	A	234	TRP	0	-0.008	-0.012	7.501	0.085	0.085	0.000	0.000	0.000	0.000
6	A	235	THR	0	-0.080	-0.056	8.764	0.056	0.056	0.000	0.000	0.000	0.000
7	A	236	ARG	1	0.837	0.924	6.921	-1.123	-1.123	0.000	0.000	0.000	0.000
8	A	237	ASN	0	-0.017	-0.015	11.175	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	238	LYS	1	0.935	0.959	14.125	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	239	SER	0	-0.006	-0.011	15.906	0.009	0.009	0.000	0.000	0.000	0.000
11	A	240	GLU	-1	-0.942	-0.975	13.361	0.450	0.450	0.000	0.000	0.000	0.000
12	A	241	ILE	0	-0.081	-0.017	10.563	0.137	0.137	0.000	0.000	0.000	0.000
13	A	242	THR	0	0.006	0.005	12.499	-0.116	-0.116	0.000	0.000	0.000	0.000
14	A	243	ASP	-1	-0.840	-0.950	13.713	0.203	0.203	0.000	0.000	0.000	0.000
15	A	244	GLU	-1	-0.928	-0.970	13.533	0.202	0.202	0.000	0.000	0.000	0.000
16	A	245	GLU	-1	-0.791	-0.883	8.580	1.166	1.166	0.000	0.000	0.000	0.000
17	A	246	TYR	0	-0.024	-0.048	10.438	-0.054	-0.054	0.000	0.000	0.000	0.000
18	A	247	LYS	1	0.957	0.987	12.754	-0.222	-0.222	0.000	0.000	0.000	0.000
19	A	248	GLU	-1	-0.827	-0.905	10.194	0.116	0.116	0.000	0.000	0.000	0.000
20	A	249	PHE	0	-0.040	-0.026	7.166	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	250	TYR	0	-0.069	-0.065	10.059	-0.091	-0.091	0.000	0.000	0.000	0.000
22	A	251	LYS	1	0.853	0.928	13.285	-0.148	-0.148	0.000	0.000	0.000	0.000
23	A	252	HIS	0	-0.064	-0.028	6.218	0.045	0.045	0.000	0.000	0.000	0.000
24	A	253	ILE	0	-0.129	-0.070	9.914	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	254	ALA	0	-0.003	0.009	12.087	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	255	HIS	0	-0.065	-0.014	14.588	0.008	0.008	0.000	0.000	0.000	0.000
27	A	256	ASP	-1	-0.769	-0.867	16.205	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	257	PHE	0	-0.012	-0.017	17.000	0.006	0.006	0.000	0.000	0.000	0.000
29	A	258	ASN	0	-0.059	-0.019	18.739	0.025	0.025	0.000	0.000	0.000	0.000
30	A	259	ASP	-1	-0.815	-0.915	17.679	0.106	0.106	0.000	0.000	0.000	0.000
31	A	260	PRO	0	-0.059	-0.012	16.689	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	261	LEU	0	-0.039	-0.031	19.773	0.016	0.016	0.000	0.000	0.000	0.000
33	A	262	THR	0	-0.025	-0.023	21.198	0.014	0.014	0.000	0.000	0.000	0.000
34	A	263	TRP	0	0.029	0.006	17.186	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	264	SER	0	-0.015	-0.010	19.118	0.016	0.016	0.000	0.000	0.000	0.000
36	A	265	HIS	0	-0.009	0.038	12.864	0.006	0.006	0.000	0.000	0.000	0.000
37	A	266	ASN	0	-0.055	-0.032	17.518	0.019	0.019	0.000	0.000	0.000	0.000
38	A	267	ARG	1	0.954	0.989	14.258	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	268	VAL	0	-0.083	-0.037	19.680	0.015	0.015	0.000	0.000	0.000	0.000
40	A	269	GLU	-1	-0.858	-0.928	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	270	GLY	0	0.017	0.011	24.985	0.006	0.006	0.000	0.000	0.000	0.000
42	A	271	LYS	1	0.898	0.948	28.248	0.019	0.019	0.000	0.000	0.000	0.000
43	A	272	GLN	0	-0.026	-0.027	25.229	0.000	0.000	0.000	0.000	0.000	0.000
44	A	273	GLU	-1	-0.916	-0.950	21.667	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	274	TYR	0	0.001	-0.012	19.609	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	275	THR	0	-0.041	-0.014	14.706	0.034	0.034	0.000	0.000	0.000	0.000
47	A	276	SER	0	-0.043	-0.012	17.274	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	277	LEU	0	-0.018	-0.016	12.192	0.027	0.027	0.000	0.000	0.000	0.000
49	A	278	LEU	0	-0.027	0.004	16.219	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	279	TYR	0	0.042	-0.015	13.082	0.010	0.010	0.000	0.000	0.000	0.000
51	A	280	ILE	0	-0.007	0.000	19.217	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	281	PRO	0	0.049	0.025	21.309	0.014	0.014	0.000	0.000	0.000	0.000
53	A	282	SER	0	-0.004	-0.008	22.284	0.001	0.001	0.000	0.000	0.000	0.000
54	A	283	GLN	0	-0.003	-0.006	24.076	0.000	0.000	0.000	0.000	0.000	0.000
55	A	284	ALA	0	0.005	0.001	24.835	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	285	PRO	0	0.034	0.017	23.503	0.001	0.001	0.000	0.000	0.000	0.000
57	A	286	TRP	0	0.020	-0.004	23.682	0.006	0.006	0.000	0.000	0.000	0.000
58	A	287	ASP	-1	-0.859	-0.934	25.310	-0.069	-0.069	0.000	0.000	0.000	0.000
59	A	288	MET	0	-0.012	0.015	28.020	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	289	TRP	0	-0.016	-0.031	28.933	0.000	0.000	0.000	0.000	0.000	0.000
61	A	290	ASN	0	-0.047	-0.010	30.225	0.005	0.005	0.000	0.000	0.000	0.000
62	A	291	ARG	1	0.950	0.965	30.797	0.048	0.048	0.000	0.000	0.000	0.000
63	A	292	ASP	-1	-0.922	-0.969	30.105	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	293	HIS	0	-0.064	-0.019	24.113	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	294	LYS	1	0.960	0.997	22.460	0.125	0.125	0.000	0.000	0.000	0.000
66	A	295	HIS	0	0.013	0.005	22.285	0.001	0.001	0.000	0.000	0.000	0.000
67	A	296	GLY	0	0.024	0.009	21.807	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	297	LEU	0	-0.073	-0.033	18.221	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	298	LYS	1	0.996	1.001	9.698	0.450	0.450	0.000	0.000	0.000	0.000
70	A	299	LEU	0	-0.031	-0.014	15.664	0.013	0.013	0.000	0.000	0.000	0.000
71	A	300	TYR	0	-0.024	-0.021	9.158	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	301	VAL	0	0.028	0.012	15.074	0.041	0.041	0.000	0.000	0.000	0.000
73	A	302	GLN	0	0.046	0.034	16.366	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	303	ARG	1	0.917	0.951	10.896	0.226	0.226	0.000	0.000	0.000	0.000
75	A	304	VAL	0	-0.022	0.004	11.251	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	305	PHE	0	-0.033	-0.015	11.401	0.037	0.037	0.000	0.000	0.000	0.000
77	A	306	ILE	0	-0.032	-0.007	13.361	0.020	0.020	0.000	0.000	0.000	0.000
78	A	307	MET	0	-0.039	-0.030	16.727	0.021	0.021	0.000	0.000	0.000	0.000
79	A	308	ASP	-1	-0.827	-0.920	15.027	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	309	ASP	-1	-0.945	-0.963	17.079	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	310	ALA	0	-0.013	-0.008	19.859	0.011	0.011	0.000	0.000	0.000	0.000
82	A	311	GLU	-1	-0.890	-0.961	21.669	-0.079	-0.079	0.000	0.000	0.000	0.000
83	A	312	GLN	0	-0.011	-0.011	24.477	0.004	0.004	0.000	0.000	0.000	0.000
84	A	313	PHE	0	-0.010	-0.019	21.704	0.007	0.007	0.000	0.000	0.000	0.000
85	A	314	MET	0	-0.005	0.002	23.112	0.009	0.009	0.000	0.000	0.000	0.000
86	A	315	PRO	0	-0.019	0.012	26.589	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	316	ASN	0	0.040	0.006	29.062	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	317	TYR	0	-0.058	-0.041	30.566	0.000	0.000	0.000	0.000	0.000	0.000
89	A	318	LEU	0	-0.023	-0.025	27.089	0.005	0.005	0.000	0.000	0.000	0.000
90	A	319	ARG	1	0.809	0.909	26.092	0.036	0.036	0.000	0.000	0.000	0.000
91	A	320	PHE	0	0.020	0.013	25.026	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	321	VAL	0	-0.055	-0.017	21.440	0.002	0.002	0.000	0.000	0.000	0.000
93	A	322	ARG	1	0.912	0.975	17.697	0.092	0.092	0.000	0.000	0.000	0.000
94	A	323	GLY	0	0.041	-0.004	15.639	0.021	0.021	0.000	0.000	0.000	0.000
95	A	324	LEU	0	-0.056	-0.007	11.148	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	325	ILE	0	-0.002	0.001	15.576	0.038	0.038	0.000	0.000	0.000	0.000
97	A	326	ASP	-1	-0.818	-0.916	13.435	-0.328	-0.328	0.000	0.000	0.000	0.000
98	A	327	SER	0	-0.010	-0.020	16.080	0.034	0.034	0.000	0.000	0.000	0.000
99	A	328	SER	0	0.064	-0.001	19.082	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	329	ASP	-1	-0.874	-0.925	21.182	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	330	LEU	0	-0.068	-0.028	21.838	0.004	0.004	0.000	0.000	0.000	0.000
102	A	331	PRO	0	0.029	0.028	22.674	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	332	LEU	0	0.056	0.002	17.902	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	333	ASN	0	-0.040	-0.024	21.024	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	334	VAL	0	-0.005	0.014	21.511	0.012	0.012	0.000	0.000	0.000	0.000
106	A	335	SER	0	0.069	0.031	23.417	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	336	ARG	1	0.960	0.957	22.614	0.133	0.133	0.000	0.000	0.000	0.000
108	A	337	GLU	-1	-0.928	-0.952	27.104	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	338	ILE	0	0.031	0.020	27.228	0.004	0.004	0.000	0.000	0.000	0.000
110	A	339	LEU	0	-0.055	-0.035	23.387	0.005	0.005	0.000	0.000	0.000	0.000
111	A	340	GLN	0	0.000	-0.010	27.735	0.006	0.006	0.000	0.000	0.000	0.000
112	A	341	ASP	-1	-0.894	-0.929	31.092	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	342	SER	0	-0.099	-0.009	28.930	0.004	0.004	0.000	0.000	0.000	0.000
114	A	343	THR	0	0.003	-0.022	31.290	0.003	0.003	0.000	0.000	0.000	0.000
115	A	344	VAL	0	0.005	-0.002	26.042	0.004	0.004	0.000	0.000	0.000	0.000
116	A	345	THR	0	0.059	0.015	25.767	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	346	ARG	1	0.956	0.984	27.755	0.040	0.040	0.000	0.000	0.000	0.000
118	A	347	ASN	0	-0.007	-0.007	29.969	0.008	0.008	0.000	0.000	0.000	0.000
119	A	348	LEU	0	0.012	0.027	22.462	0.005	0.005	0.000	0.000	0.000	0.000
120	A	349	ARG	1	0.952	0.974	26.356	0.061	0.061	0.000	0.000	0.000	0.000
121	A	350	ASN	0	-0.063	-0.029	27.473	0.008	0.008	0.000	0.000	0.000	0.000
122	A	351	ALA	0	-0.017	0.007	26.885	0.006	0.006	0.000	0.000	0.000	0.000
123	A	352	LEU	0	-0.005	-0.018	21.995	0.007	0.007	0.000	0.000	0.000	0.000
124	A	353	THR	0	0.029	0.005	25.451	0.005	0.005	0.000	0.000	0.000	0.000
125	A	354	LYS	1	0.879	0.917	28.355	0.016	0.016	0.000	0.000	0.000	0.000
126	A	355	ARG	1	0.882	0.962	22.958	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	356	VAL	0	0.032	0.014	24.000	0.008	0.008	0.000	0.000	0.000	0.000
128	A	357	LEU	0	0.009	0.005	26.151	0.006	0.006	0.000	0.000	0.000	0.000
129	A	358	GLN	0	-0.005	-0.002	26.393	0.004	0.004	0.000	0.000	0.000	0.000
130	A	359	MET	0	-0.026	0.010	22.213	0.008	0.008	0.000	0.000	0.000	0.000
131	A	360	LEU	0	0.009	0.004	26.155	0.006	0.006	0.000	0.000	0.000	0.000
132	A	361	GLU	-1	-0.818	-0.905	28.592	0.024	0.024	0.000	0.000	0.000	0.000
133	A	362	LYS	1	0.837	0.922	26.817	-0.064	-0.064	0.000	0.000	0.000	0.000
134	A	363	LEU	0	0.004	0.012	25.748	0.004	0.004	0.000	0.000	0.000	0.000
135	A	364	ALA	0	-0.024	-0.018	28.596	0.002	0.002	0.000	0.000	0.000	0.000
136	A	365	LYS	1	0.790	0.903	32.018	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	366	ASP	-1	-0.887	-0.948	28.309	0.065	0.065	0.000	0.000	0.000	0.000
138	A	367	ASP	-1	-0.882	-0.957	27.974	0.067	0.067	0.000	0.000	0.000	0.000
139	A	368	ALA	0	0.060	0.026	30.486	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	369	GLU	-1	-0.949	-0.966	31.327	0.044	0.044	0.000	0.000	0.000	0.000
141	A	370	LYS	1	0.920	0.959	22.987	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	371	TYR	0	-0.033	-0.040	29.123	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	372	GLN	0	-0.021	-0.017	30.980	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	373	THR	0	0.008	0.015	28.204	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	374	PHE	0	0.000	-0.012	27.436	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	375	TRP	0	-0.019	-0.003	29.617	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	376	GLN	0	-0.034	-0.027	32.960	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	377	GLN	0	-0.024	0.015	28.399	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	378	PHE	0	0.002	-0.012	25.647	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	379	GLY	0	0.041	0.019	31.273	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	380	LEU	0	-0.051	-0.034	34.643	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	381	VAL	0	-0.004	0.004	30.487	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	382	LEU	0	0.026	0.010	30.905	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	383	LYS	1	0.773	0.881	34.092	0.004	0.004	0.000	0.000	0.000	0.000
155	A	384	GLU	-1	-0.849	-0.934	34.676	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	385	GLY	0	-0.009	-0.006	35.814	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	386	PRO	0	-0.044	-0.032	36.448	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	387	ALA	0	0.001	0.006	39.984	0.000	0.000	0.000	0.000	0.000	0.000
159	A	388	GLU	-1	-0.847	-0.906	33.559	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	389	ASP	-1	-0.804	-0.900	34.088	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	390	PHE	0	0.036	0.015	37.309	0.002	0.002	0.000	0.000	0.000	0.000
162	A	391	ALA	0	-0.024	-0.009	36.807	0.002	0.002	0.000	0.000	0.000	0.000
163	A	392	ASN	0	-0.028	-0.008	33.420	0.006	0.006	0.000	0.000	0.000	0.000
164	A	393	GLN	0	0.004	0.007	36.822	0.003	0.003	0.000	0.000	0.000	0.000
165	A	394	GLU	-1	-0.884	-0.936	39.541	0.008	0.008	0.000	0.000	0.000	0.000
166	A	395	ALA	0	-0.016	-0.020	34.357	0.002	0.002	0.000	0.000	0.000	0.000
167	A	396	ILE	0	-0.014	-0.011	34.397	0.002	0.002	0.000	0.000	0.000	0.000
168	A	397	ALA	0	0.031	0.007	36.139	0.001	0.001	0.000	0.000	0.000	0.000
169	A	398	LYS	1	0.913	0.964	37.261	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	399	LEU	0	-0.013	0.014	31.756	0.003	0.003	0.000	0.000	0.000	0.000
171	A	400	LEU	0	-0.046	0.006	35.507	0.000	0.000	0.000	0.000	0.000	0.000
172	A	401	ARG	1	0.852	0.929	35.841	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	402	PHE	0	0.023	0.006	39.431	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	403	ALA	0	0.030	0.030	42.766	0.002	0.002	0.000	0.000	0.000	0.000
175	A	404	SER	0	-0.040	-0.064	45.234	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	405	THR	0	-0.007	-0.006	48.533	0.001	0.001	0.000	0.000	0.000	0.000
177	A	406	HIS	0	0.000	0.021	48.471	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	407	THR	0	-0.013	-0.006	48.164	0.001	0.001	0.000	0.000	0.000	0.000
179	A	408	ASP	-1	-0.928	-0.963	49.971	0.009	0.009	0.000	0.000	0.000	0.000
180	A	409	SER	0	-0.033	-0.024	45.280	0.000	0.000	0.000	0.000	0.000	0.000
181	A	410	SER	0	-0.036	-0.023	45.599	0.000	0.000	0.000	0.000	0.000	0.000
182	A	411	ALA	0	0.027	0.011	41.488	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	412	GLN	0	-0.005	-0.006	39.679	0.000	0.000	0.000	0.000	0.000	0.000
184	A	413	THR	0	-0.003	-0.011	39.248	0.001	0.001	0.000	0.000	0.000	0.000
185	A	414	VAL	0	-0.017	0.015	40.720	0.002	0.002	0.000	0.000	0.000	0.000
186	A	415	SER	0	0.034	0.030	39.782	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	416	LEU	0	0.040	0.007	41.415	0.000	0.000	0.000	0.000	0.000	0.000
188	A	417	GLU	-1	-0.881	-0.949	40.513	0.016	0.016	0.000	0.000	0.000	0.000
189	A	418	ASP	-1	-0.894	-0.951	42.299	0.020	0.020	0.000	0.000	0.000	0.000
190	A	419	TYR	0	-0.051	-0.041	44.663	0.000	0.000	0.000	0.000	0.000	0.000
191	A	420	VAL	0	-0.008	-0.028	46.771	0.000	0.000	0.000	0.000	0.000	0.000
192	A	421	SER	0	-0.032	-0.009	46.119	0.000	0.000	0.000	0.000	0.000	0.000
193	A	422	ARG	1	0.790	0.887	46.083	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	423	MET	0	-0.088	-0.011	51.221	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	424	LYS	1	0.923	0.962	53.375	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	425	GLU	-1	-0.946	-0.972	57.024	0.008	0.008	0.000	0.000	0.000	0.000
197	A	426	GLY	0	0.038	0.009	59.377	0.000	0.000	0.000	0.000	0.000	0.000
198	A	427	GLN	0	-0.103	-0.050	53.713	0.000	0.000	0.000	0.000	0.000	0.000
199	A	428	GLU	-1	-0.868	-0.945	55.966	0.006	0.006	0.000	0.000	0.000	0.000
200	A	429	LYS	1	0.901	0.952	53.986	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	430	ILE	0	0.041	0.029	47.745	0.001	0.001	0.000	0.000	0.000	0.000
202	A	431	TYR	0	-0.005	-0.008	51.667	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	432	TYR	0	0.041	0.014	49.708	0.001	0.001	0.000	0.000	0.000	0.000
204	A	433	ILE	0	-0.030	-0.018	51.191	0.000	0.000	0.000	0.000	0.000	0.000
205	A	434	THR	0	0.023	0.020	48.720	0.001	0.001	0.000	0.000	0.000	0.000
206	A	435	ALA	0	-0.023	-0.013	50.010	0.000	0.000	0.000	0.000	0.000	0.000
207	A	436	ASP	-1	-0.871	-0.932	49.479	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	437	SER	0	0.004	-0.009	48.383	0.000	0.000	0.000	0.000	0.000	0.000
209	A	438	TYR	0	0.076	0.038	47.229	0.000	0.000	0.000	0.000	0.000	0.000
210	A	439	ALA	0	0.021	0.017	49.220	0.001	0.001	0.000	0.000	0.000	0.000
211	A	440	ALA	0	0.006	0.036	52.526	0.000	0.000	0.000	0.000	0.000	0.000
212	A	441	ALA	0	0.027	0.011	50.940	0.000	0.000	0.000	0.000	0.000	0.000
213	A	442	LYS	1	0.943	0.958	52.151	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	443	SER	0	-0.087	-0.076	53.832	0.000	0.000	0.000	0.000	0.000	0.000
215	A	444	SER	0	0.040	0.034	56.625	0.000	0.000	0.000	0.000	0.000	0.000
216	A	445	PRO	0	0.026	0.001	58.379	0.001	0.001	0.000	0.000	0.000	0.000
217	A	446	HIS	0	0.015	-0.002	58.817	0.001	0.001	0.000	0.000	0.000	0.000
218	A	447	LEU	0	-0.023	-0.002	54.864	0.000	0.000	0.000	0.000	0.000	0.000
219	A	448	GLU	-1	-0.983	-0.992	58.899	0.004	0.004	0.000	0.000	0.000	0.000
220	A	449	LEU	0	0.012	0.002	62.298	0.001	0.001	0.000	0.000	0.000	0.000
221	A	450	LEU	0	0.036	0.010	56.445	0.000	0.000	0.000	0.000	0.000	0.000
222	A	451	ARG	1	0.979	1.011	58.323	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	452	LYS	1	0.920	0.960	60.129	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	453	LYS	1	0.903	0.975	60.668	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	454	GLY	0	-0.015	-0.012	59.212	0.001	0.001	0.000	0.000	0.000	0.000
226	A	455	ILE	0	-0.066	-0.031	55.618	0.001	0.001	0.000	0.000	0.000	0.000
227	A	456	GLU	-1	-0.727	-0.814	48.672	0.011	0.011	0.000	0.000	0.000	0.000
228	A	457	VAL	0	-0.018	-0.009	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	458	LEU	0	0.033	0.012	46.077	0.001	0.001	0.000	0.000	0.000	0.000
230	A	459	LEU	0	-0.079	-0.051	48.017	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	460	LEU	0	-0.012	-0.002	45.383	0.000	0.000	0.000	0.000	0.000	0.000
232	A	461	SER	0	0.001	-0.007	45.264	0.000	0.000	0.000	0.000	0.000	0.000
233	A	462	ASP	-1	-0.849	-0.908	41.451	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	463	ARG	1	0.981	0.968	40.785	0.018	0.018	0.000	0.000	0.000	0.000
235	A	464	ILE	0	-0.026	-0.009	38.936	0.000	0.000	0.000	0.000	0.000	0.000
236	A	465	ASP	-1	-0.734	-0.863	42.823	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	466	GLU	-1	-0.955	-0.975	44.951	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	467	TRP	0	-0.022	-0.012	39.943	0.000	0.000	0.000	0.000	0.000	0.000
239	A	468	MET	0	0.022	0.018	41.574	0.000	0.000	0.000	0.000	0.000	0.000
240	A	469	MET	0	-0.037	-0.014	44.053	0.000	0.000	0.000	0.000	0.000	0.000
241	A	470	ASN	0	-0.036	-0.007	47.264	0.001	0.001	0.000	0.000	0.000	0.000
242	A	471	TYR	0	-0.056	-0.031	43.828	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	472	LEU	0	-0.033	0.001	42.720	0.001	0.001	0.000	0.000	0.000	0.000
244	A	473	THR	0	0.003	-0.008	45.361	0.001	0.001	0.000	0.000	0.000	0.000
245	A	474	GLU	-1	-0.933	-0.977	47.427	0.000	0.000	0.000	0.000	0.000	0.000
246	A	475	PHE	0	-0.008	-0.023	41.420	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	476	ASP	-1	-0.886	-0.926	45.545	0.010	0.010	0.000	0.000	0.000	0.000
248	A	477	GLY	0	0.009	-0.002	46.974	0.001	0.001	0.000	0.000	0.000	0.000
249	A	478	LYS	1	0.894	0.959	49.561	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	479	PRO	0	0.032	0.022	50.101	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	480	PHE	0	0.010	0.012	45.626	0.001	0.001	0.000	0.000	0.000	0.000
252	A	481	GLN	0	-0.082	-0.044	51.507	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	482	SER	0	0.044	0.034	54.118	0.001	0.001	0.000	0.000	0.000	0.000
254	A	483	VAL	0	0.001	-0.030	54.965	0.000	0.000	0.000	0.000	0.000	0.000
255	A	484	SER	0	-0.058	-0.014	56.933	0.000	0.000	0.000	0.000	0.000	0.000
256	A	485	LYS	1	0.949	0.985	58.014	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:230:ALA)