FMO DATABASE

FMODB ID: 7J8QK

Calculation Name: 1SUU-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SUU

Chain ID: A

ChEMBL ID:

UniProt ID: O51396

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4387210.702825
FMO2-HF: Nuclear repulsion	4272419.703394
FMO2-HF: Total energy	-114790.999431
FMO2-MP2: Total energy	-115128.55309

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:505:ACE )

Summations of interaction energy for fragment #1(A:505:ACE )

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.
2.132	3.307	-0.002	-0.533	-0.639	-0.001

Interaction energy analysis for fragmet #1(A:505:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	507	ASN	0	0.001	0.003	3.841	0.909	1.844	-0.005	-0.461	-0.468	-0.001
4	A	508	ILE	0	-0.030	-0.023	4.522	0.402	0.499	0.000	-0.013	-0.085	0.000
5	A	509	VAL	0	-0.004	-0.006	7.044	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	510	VAL	0	-0.026	-0.006	10.192	0.090	0.090	0.000	0.000	0.000	0.000
7	A	511	MET	0	-0.014	-0.025	12.093	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	512	LEU	0	0.024	0.017	15.465	0.013	0.013	0.000	0.000	0.000	0.000
9	A	513	THR	0	-0.043	-0.044	18.322	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	514	LYS	1	0.892	0.945	21.417	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	515	LYS	1	0.897	0.953	24.614	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	516	GLY	0	0.037	0.033	22.061	0.000	0.000	0.000	0.000	0.000	0.000
13	A	517	PHE	0	-0.024	-0.008	19.148	0.004	0.004	0.000	0.000	0.000	0.000
14	A	518	LEU	0	0.022	0.009	14.326	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	519	LYS	1	0.840	0.928	12.448	-0.285	-0.285	0.000	0.000	0.000	0.000
16	A	520	ARG	1	0.895	0.932	3.462	-0.948	-0.869	0.002	-0.027	-0.054	0.000
17	A	521	LEU	0	0.030	0.016	8.166	0.102	0.102	0.000	0.000	0.000	0.000
18	A	522	SER	0	0.082	0.049	4.561	-0.343	-0.335	0.000	-0.008	0.001	0.000
19	A	523	GLN	0	0.048	0.001	6.180	-0.195	-0.195	0.000	0.000	0.000	0.000
20	A	524	ASN	0	-0.063	-0.043	5.879	-0.154	-0.154	0.000	0.000	0.000	0.000
21	A	525	GLU	-1	-0.914	-0.935	8.540	0.787	0.787	0.000	0.000	0.000	0.000
22	A	526	TYR	0	-0.052	-0.018	10.571	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	527	LYS	1	0.918	0.950	13.169	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	528	LEU	0	0.006	0.017	15.640	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	529	GLN	0	-0.027	-0.014	17.996	0.018	0.018	0.000	0.000	0.000	0.000
26	A	530	GLY	0	0.016	0.004	21.490	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	531	THR	0	0.000	-0.005	24.192	0.006	0.006	0.000	0.000	0.000	0.000
28	A	532	GLY	0	0.026	0.013	26.537	0.001	0.001	0.000	0.000	0.000	0.000
29	A	533	GLY	0	-0.015	-0.005	26.110	0.002	0.002	0.000	0.000	0.000	0.000
30	A	534	LYS	1	0.934	0.966	26.411	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	535	GLY	0	0.021	0.030	21.993	0.002	0.002	0.000	0.000	0.000	0.000
32	A	536	LEU	0	-0.011	-0.010	18.286	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	537	SER	0	0.008	-0.001	19.717	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	538	SER	0	0.025	-0.002	15.487	0.017	0.017	0.000	0.000	0.000	0.000
35	A	539	PHE	0	-0.001	-0.018	15.957	0.043	0.043	0.000	0.000	0.000	0.000
36	A	540	ASP	-1	-0.944	-0.950	18.296	0.132	0.132	0.000	0.000	0.000	0.000
37	A	541	LEU	0	-0.028	0.004	20.904	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	542	ASN	0	0.014	-0.006	23.254	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	543	ASP	-1	-0.892	-0.949	26.260	0.068	0.068	0.000	0.000	0.000	0.000
40	A	544	GLY	0	-0.059	-0.041	29.323	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	545	ASP	-1	-0.799	-0.880	23.470	0.073	0.073	0.000	0.000	0.000	0.000
42	A	546	GLU	-1	-0.944	-0.980	24.497	0.042	0.042	0.000	0.000	0.000	0.000
43	A	547	ILE	0	-0.019	-0.008	18.697	0.000	0.000	0.000	0.000	0.000	0.000
44	A	548	VAL	0	-0.015	-0.018	21.541	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	549	ILE	0	-0.028	0.004	17.843	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	550	ALA	0	0.013	0.004	16.223	0.019	0.019	0.000	0.000	0.000	0.000
47	A	551	LEU	0	-0.044	-0.018	14.225	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	552	CYS	0	-0.029	0.011	11.697	0.042	0.042	0.000	0.000	0.000	0.000
49	A	553	VAL	0	-0.018	-0.009	9.388	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	554	ASN	0	0.066	0.036	7.618	0.005	0.005	0.000	0.000	0.000	0.000
51	A	555	THR	0	-0.028	-0.028	3.961	-0.114	-0.058	0.001	-0.024	-0.033	0.000
52	A	556	HIS	0	-0.006	-0.016	7.234	0.219	0.219	0.000	0.000	0.000	0.000
53	A	557	ASP	-1	-0.810	-0.884	10.286	-0.337	-0.337	0.000	0.000	0.000	0.000
54	A	558	TYR	0	0.008	0.003	12.709	0.042	0.042	0.000	0.000	0.000	0.000
55	A	559	LEU	0	-0.023	-0.023	12.713	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	560	PHE	0	0.006	-0.003	16.557	0.018	0.018	0.000	0.000	0.000	0.000
57	A	561	MET	0	0.001	0.006	18.243	0.009	0.009	0.000	0.000	0.000	0.000
58	A	562	ILE	0	-0.021	-0.015	21.553	0.000	0.000	0.000	0.000	0.000	0.000
59	A	563	SER	0	0.020	-0.006	25.215	0.004	0.004	0.000	0.000	0.000	0.000
60	A	564	ASN	0	0.005	0.003	27.289	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	565	GLU	-1	-0.922	-0.956	30.345	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	566	GLY	0	-0.041	-0.024	30.897	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	567	LYS	1	0.890	0.958	28.825	0.007	0.007	0.000	0.000	0.000	0.000
64	A	568	LEU	0	-0.016	0.007	24.269	0.000	0.000	0.000	0.000	0.000	0.000
65	A	569	TYR	0	-0.060	-0.060	22.272	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	570	LEU	0	-0.003	-0.011	19.020	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	571	ILE	0	0.015	0.031	14.438	0.012	0.012	0.000	0.000	0.000	0.000
68	A	572	ASN	0	-0.004	0.003	12.444	0.017	0.017	0.000	0.000	0.000	0.000
69	A	573	ALA	0	0.018	0.001	9.633	0.047	0.047	0.000	0.000	0.000	0.000
70	A	574	TYR	0	-0.019	-0.018	7.860	0.076	0.076	0.000	0.000	0.000	0.000
71	A	575	GLU	-1	-0.905	-0.947	8.891	0.025	0.025	0.000	0.000	0.000	0.000
72	A	576	ILE	0	-0.033	-0.006	10.246	0.045	0.045	0.000	0.000	0.000	0.000
73	A	577	LYS	1	0.946	0.961	9.276	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	578	ASP	-1	-0.901	-0.942	5.357	1.705	1.705	0.000	0.000	0.000	0.000
75	A	579	NME	0	-0.010	0.002	8.400	-0.137	-0.137	0.000	0.000	0.000	0.000
76	A	585	ACE	0	0.015	-0.002	16.766	0.002	0.002	0.000	0.000	0.000	0.000
77	A	586	GLN	0	0.049	0.021	13.817	0.031	0.031	0.000	0.000	0.000	0.000
78	A	587	ASN	0	0.013	0.019	17.455	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	588	ILE	0	0.047	0.010	18.012	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	589	SER	0	0.001	-0.005	19.741	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	590	GLU	-1	-0.958	-0.972	19.240	0.097	0.097	0.000	0.000	0.000	0.000
82	A	591	LEU	0	-0.081	-0.036	15.057	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	592	ILE	0	-0.078	-0.037	19.275	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	593	ASN	0	-0.031	-0.021	22.268	0.011	0.011	0.000	0.000	0.000	0.000
85	A	594	LEU	0	-0.019	-0.005	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	595	GLY	0	0.021	0.004	27.271	0.003	0.003	0.000	0.000	0.000	0.000
87	A	596	ASP	-1	-0.893	-0.949	30.045	0.024	0.024	0.000	0.000	0.000	0.000
88	A	597	GLN	0	-0.072	-0.037	31.709	0.003	0.003	0.000	0.000	0.000	0.000
89	A	598	GLU	-1	-0.763	-0.827	28.166	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	599	GLU	-1	-0.871	-0.946	26.111	0.026	0.026	0.000	0.000	0.000	0.000
91	A	600	ILE	0	-0.038	-0.029	21.066	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	601	LEU	0	-0.017	-0.010	24.252	0.005	0.005	0.000	0.000	0.000	0.000
93	A	602	THR	0	-0.021	-0.024	22.754	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	603	ILE	0	0.043	0.008	16.683	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	604	LYS	1	0.873	0.963	18.873	0.123	0.123	0.000	0.000	0.000	0.000
96	A	605	ASN	0	-0.035	-0.021	13.944	0.045	0.045	0.000	0.000	0.000	0.000
97	A	606	SER	0	-0.036	-0.033	16.446	0.012	0.012	0.000	0.000	0.000	0.000
98	A	607	LYS	1	0.982	0.999	15.070	0.348	0.348	0.000	0.000	0.000	0.000
99	A	608	ASP	-1	-0.859	-0.929	15.896	-0.265	-0.265	0.000	0.000	0.000	0.000
100	A	609	LEU	0	-0.070	-0.028	18.640	0.024	0.024	0.000	0.000	0.000	0.000
101	A	610	THR	0	0.006	-0.008	21.919	0.002	0.002	0.000	0.000	0.000	0.000
102	A	611	ASP	-1	-0.854	-0.940	24.583	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	612	ASP	-1	-1.017	-1.034	26.299	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	613	ALA	0	0.034	0.049	24.007	0.002	0.002	0.000	0.000	0.000	0.000
105	A	614	TYR	0	-0.020	-0.032	26.023	0.008	0.008	0.000	0.000	0.000	0.000
106	A	615	LEU	0	0.023	0.026	23.727	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	616	LEU	0	-0.046	-0.033	26.430	0.010	0.010	0.000	0.000	0.000	0.000
108	A	617	LEU	0	0.019	0.009	26.364	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	618	THR	0	0.007	0.004	29.188	0.000	0.000	0.000	0.000	0.000	0.000
110	A	619	THR	0	-0.038	-0.024	30.743	0.001	0.001	0.000	0.000	0.000	0.000
111	A	620	ALA	0	0.070	0.041	33.394	0.000	0.000	0.000	0.000	0.000	0.000
112	A	621	SER	0	-0.061	-0.061	34.770	0.000	0.000	0.000	0.000	0.000	0.000
113	A	622	GLY	0	0.016	0.002	36.523	0.000	0.000	0.000	0.000	0.000	0.000
114	A	623	LYS	1	0.829	0.931	36.342	0.022	0.022	0.000	0.000	0.000	0.000
115	A	624	ILE	0	0.031	0.011	32.037	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	625	ALA	0	-0.031	-0.013	32.629	0.002	0.002	0.000	0.000	0.000	0.000
117	A	626	ARG	1	0.911	0.960	30.807	0.061	0.061	0.000	0.000	0.000	0.000
118	A	627	PHE	0	0.003	-0.002	29.078	0.005	0.005	0.000	0.000	0.000	0.000
119	A	628	GLU	-1	-0.849	-0.924	29.003	-0.081	-0.081	0.000	0.000	0.000	0.000
120	A	629	SER	0	-0.031	-0.012	23.755	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	630	THR	0	0.033	0.003	25.336	0.000	0.000	0.000	0.000	0.000	0.000
122	A	631	ASP	-1	-0.870	-0.919	26.870	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	632	PHE	0	-0.087	-0.061	24.769	0.010	0.010	0.000	0.000	0.000	0.000
124	A	633	LYS	1	0.990	1.005	23.734	0.118	0.118	0.000	0.000	0.000	0.000
125	A	634	ALA	0	-0.021	0.017	24.378	0.000	0.000	0.000	0.000	0.000	0.000
126	A	635	VAL	0	0.106	0.037	26.372	0.005	0.005	0.000	0.000	0.000	0.000
127	A	636	LYS	1	0.842	0.928	28.470	0.051	0.051	0.000	0.000	0.000	0.000
128	A	637	SER	0	0.027	-0.045	27.780	0.005	0.005	0.000	0.000	0.000	0.000
129	A	638	ARG	1	0.884	0.964	19.892	0.052	0.052	0.000	0.000	0.000	0.000
130	A	639	GLY	0	0.078	0.033	26.292	0.005	0.005	0.000	0.000	0.000	0.000
131	A	640	VAL	0	-0.092	-0.018	27.576	0.005	0.005	0.000	0.000	0.000	0.000
132	A	641	ILE	0	0.023	0.002	30.119	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	642	VAL	0	0.000	-0.002	28.707	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	643	ILE	0	-0.020	-0.010	31.509	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	644	LYS	1	0.961	0.983	33.889	0.020	0.020	0.000	0.000	0.000	0.000
136	A	645	LEU	0	-0.003	-0.002	32.852	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	646	ASN	0	-0.031	-0.022	37.441	0.002	0.002	0.000	0.000	0.000	0.000
138	A	647	ASP	-1	-0.828	-0.944	39.782	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	648	LYS	1	0.880	0.944	38.407	0.001	0.001	0.000	0.000	0.000	0.000
140	A	649	ASP	-1	-0.778	-0.842	36.285	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	650	PHE	0	0.000	-0.007	30.651	0.001	0.001	0.000	0.000	0.000	0.000
142	A	651	VAL	0	0.027	0.002	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	652	THR	0	-0.060	-0.033	28.781	0.002	0.002	0.000	0.000	0.000	0.000
144	A	653	SER	0	-0.025	-0.017	25.591	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	654	ALA	0	0.051	0.014	23.136	0.001	0.001	0.000	0.000	0.000	0.000
146	A	655	GLU	-1	-0.852	-0.923	22.924	-0.110	-0.110	0.000	0.000	0.000	0.000
147	A	656	ILE	0	-0.018	-0.007	20.667	0.005	0.005	0.000	0.000	0.000	0.000
148	A	657	VAL	0	-0.034	-0.016	23.681	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	658	PHE	0	0.009	0.003	22.260	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	659	LYS	1	0.923	0.956	27.966	0.101	0.101	0.000	0.000	0.000	0.000
151	A	660	ASP	-1	-0.883	-0.936	31.688	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	661	GLU	-1	-0.786	-0.868	26.874	-0.110	-0.110	0.000	0.000	0.000	0.000
153	A	662	LYS	1	0.915	0.959	31.247	0.060	0.060	0.000	0.000	0.000	0.000
154	A	663	VAL	0	0.014	0.003	29.052	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	664	ILE	0	0.002	-0.009	29.172	0.006	0.006	0.000	0.000	0.000	0.000
156	A	665	CYS	0	-0.034	-0.003	30.924	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	666	LEU	0	0.032	0.010	29.989	0.002	0.002	0.000	0.000	0.000	0.000
158	A	667	SER	0	-0.003	-0.040	32.975	0.000	0.000	0.000	0.000	0.000	0.000
159	A	668	LYS	1	1.013	1.013	33.895	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	669	LYS	1	0.760	0.879	34.906	0.008	0.008	0.000	0.000	0.000	0.000
161	A	670	GLY	0	0.024	0.012	35.513	0.001	0.001	0.000	0.000	0.000	0.000
162	A	671	SER	0	-0.071	-0.024	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	672	ALA	0	0.048	0.013	34.824	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	673	PHE	0	-0.066	-0.038	35.990	0.002	0.002	0.000	0.000	0.000	0.000
165	A	674	ILE	0	0.039	0.027	33.625	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	675	PHE	0	0.014	-0.007	34.925	0.003	0.003	0.000	0.000	0.000	0.000
167	A	676	ASN	0	0.014	-0.006	34.733	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	677	SER	0	0.040	0.021	31.686	0.003	0.003	0.000	0.000	0.000	0.000
169	A	678	ARG	1	0.923	0.960	33.707	0.056	0.056	0.000	0.000	0.000	0.000
170	A	679	ASP	-1	-0.960	-0.979	35.990	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	680	VAL	0	-0.091	-0.034	34.407	0.005	0.005	0.000	0.000	0.000	0.000
172	A	681	ARG	1	0.955	0.976	36.195	0.031	0.031	0.000	0.000	0.000	0.000
173	A	682	LEU	0	0.047	0.028	32.929	0.000	0.000	0.000	0.000	0.000	0.000
174	A	683	THR	0	-0.103	-0.047	34.546	0.005	0.005	0.000	0.000	0.000	0.000
175	A	684	ASN	0	0.099	0.045	34.456	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	685	ARG	1	0.923	0.966	32.528	0.040	0.040	0.000	0.000	0.000	0.000
177	A	686	GLY	0	-0.020	-0.011	34.088	0.002	0.002	0.000	0.000	0.000	0.000
178	A	687	THR	0	0.000	0.009	35.190	0.004	0.004	0.000	0.000	0.000	0.000
179	A	688	GLN	0	0.038	0.018	36.861	0.002	0.002	0.000	0.000	0.000	0.000
180	A	689	GLY	0	0.045	0.030	36.894	0.001	0.001	0.000	0.000	0.000	0.000
181	A	690	VAL	0	-0.095	-0.055	37.512	0.003	0.003	0.000	0.000	0.000	0.000
182	A	691	CYS	0	-0.010	-0.017	38.348	0.000	0.000	0.000	0.000	0.000	0.000
183	A	692	GLY	0	0.076	0.039	36.745	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	693	MET	0	-0.040	-0.001	36.251	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	694	LYS	1	0.948	0.982	38.888	0.017	0.017	0.000	0.000	0.000	0.000
186	A	695	LEU	0	-0.004	0.002	37.664	0.000	0.000	0.000	0.000	0.000	0.000
187	A	696	LYS	1	0.924	0.953	41.847	0.013	0.013	0.000	0.000	0.000	0.000
188	A	697	GLU	-1	-0.845	-0.924	43.054	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	698	GLY	0	0.030	-0.005	42.292	0.001	0.001	0.000	0.000	0.000	0.000
190	A	699	ASP	-1	-0.872	-0.912	38.081	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	700	LEU	0	0.005	0.015	32.691	0.000	0.000	0.000	0.000	0.000	0.000
192	A	701	PHE	0	-0.034	-0.013	32.815	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	702	VAL	0	-0.009	-0.013	30.088	0.000	0.000	0.000	0.000	0.000	0.000
194	A	703	LYS	1	0.881	0.932	22.565	0.049	0.049	0.000	0.000	0.000	0.000
195	A	704	VAL	0	-0.009	0.005	27.955	0.002	0.002	0.000	0.000	0.000	0.000
196	A	705	LEU	0	-0.021	-0.014	25.433	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	706	SER	0	0.038	0.017	25.107	0.007	0.007	0.000	0.000	0.000	0.000
198	A	707	VAL	0	-0.064	-0.018	26.528	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	708	LYS	1	0.929	0.956	23.285	0.139	0.139	0.000	0.000	0.000	0.000
200	A	709	GLU	-1	-0.909	-0.952	26.774	-0.089	-0.089	0.000	0.000	0.000	0.000
201	A	710	ASN	0	-0.084	-0.036	24.253	0.001	0.001	0.000	0.000	0.000	0.000
202	A	711	PRO	0	0.038	0.030	27.246	0.006	0.006	0.000	0.000	0.000	0.000
203	A	712	TYR	0	-0.023	-0.016	28.366	0.008	0.008	0.000	0.000	0.000	0.000
204	A	713	LEU	0	0.013	0.020	28.082	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	714	LEU	0	-0.014	-0.008	24.864	0.006	0.006	0.000	0.000	0.000	0.000
206	A	715	ILE	0	-0.023	-0.013	27.152	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	716	VAL	0	0.027	0.001	25.443	0.003	0.003	0.000	0.000	0.000	0.000
208	A	717	SER	0	-0.028	-0.034	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	718	GLU	-1	-0.777	-0.894	29.566	0.015	0.015	0.000	0.000	0.000	0.000
210	A	719	ASN	0	-0.049	-0.021	30.291	0.007	0.007	0.000	0.000	0.000	0.000
211	A	720	GLY	0	0.025	0.018	28.374	0.002	0.002	0.000	0.000	0.000	0.000
212	A	721	TYR	0	-0.048	-0.032	29.252	0.000	0.000	0.000	0.000	0.000	0.000
213	A	722	GLY	0	0.048	0.024	28.755	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	723	LYS	1	0.716	0.837	29.780	0.016	0.016	0.000	0.000	0.000	0.000
215	A	724	ARG	1	0.871	0.964	27.237	0.026	0.026	0.000	0.000	0.000	0.000
216	A	725	LEU	0	-0.037	-0.022	30.899	0.004	0.004	0.000	0.000	0.000	0.000
217	A	726	ASN	0	0.049	0.033	32.563	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	727	MET	0	0.066	0.035	29.345	0.004	0.004	0.000	0.000	0.000	0.000
219	A	728	SER	0	-0.025	-0.018	33.863	0.002	0.002	0.000	0.000	0.000	0.000
220	A	729	LYS	1	0.858	0.921	36.943	0.027	0.027	0.000	0.000	0.000	0.000
221	A	730	ILE	0	-0.017	-0.001	33.473	0.003	0.003	0.000	0.000	0.000	0.000
222	A	731	SER	0	0.003	-0.003	37.621	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	732	GLU	-1	-0.876	-0.929	37.869	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	733	LEU	0	-0.065	-0.036	39.836	0.003	0.003	0.000	0.000	0.000	0.000
225	A	734	LYS	1	1.000	0.989	40.433	0.027	0.027	0.000	0.000	0.000	0.000
226	A	735	ARG	1	0.926	0.962	38.439	0.035	0.035	0.000	0.000	0.000	0.000
227	A	736	GLY	0	-0.026	-0.003	39.900	0.002	0.002	0.000	0.000	0.000	0.000
228	A	737	ALA	0	-0.007	0.007	41.030	0.003	0.003	0.000	0.000	0.000	0.000
229	A	738	THR	0	-0.034	-0.021	40.982	0.000	0.000	0.000	0.000	0.000	0.000
230	A	739	GLY	0	0.029	0.025	39.941	0.000	0.000	0.000	0.000	0.000	0.000
231	A	740	TYR	0	-0.041	-0.027	40.311	0.003	0.003	0.000	0.000	0.000	0.000
232	A	741	THR	0	-0.005	-0.005	39.650	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	742	SER	0	0.007	0.005	36.042	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	743	TYR	0	0.037	0.005	33.178	0.000	0.000	0.000	0.000	0.000	0.000
235	A	744	LYS	1	0.880	0.957	37.058	0.000	0.000	0.000	0.000	0.000	0.000
236	A	745	LYS	1	0.982	0.986	38.875	0.008	0.008	0.000	0.000	0.000	0.000
237	A	746	SER	0	0.000	-0.004	40.688	0.001	0.001	0.000	0.000	0.000	0.000
238	A	747	ASP	-1	-0.715	-0.817	38.869	0.006	0.006	0.000	0.000	0.000	0.000
239	A	748	LYS	1	1.020	1.006	39.188	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	749	LYS	1	0.900	0.956	37.619	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	750	ALA	0	0.022	0.012	34.942	0.002	0.002	0.000	0.000	0.000	0.000
242	A	751	GLY	0	0.055	0.054	34.222	0.001	0.001	0.000	0.000	0.000	0.000
243	A	752	SER	0	-0.113	-0.069	34.434	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	753	VAL	0	-0.010	-0.008	30.855	0.002	0.002	0.000	0.000	0.000	0.000
245	A	754	VAL	0	-0.052	-0.022	27.085	0.000	0.000	0.000	0.000	0.000	0.000
246	A	755	ASP	-1	-0.705	-0.845	23.128	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	756	ALA	0	-0.050	-0.029	25.652	0.002	0.002	0.000	0.000	0.000	0.000
248	A	757	ILE	0	-0.001	0.016	21.012	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	758	ALA	0	0.025	0.022	24.371	0.007	0.007	0.000	0.000	0.000	0.000
250	A	759	VAL	0	-0.048	-0.029	22.535	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	760	SER	0	0.079	0.026	23.715	0.007	0.007	0.000	0.000	0.000	0.000
252	A	761	GLU	-1	-0.937	-0.988	24.235	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	762	ASP	-1	-0.872	-0.940	22.398	-0.054	-0.054	0.000	0.000	0.000	0.000
254	A	763	ASP	-1	-0.828	-0.895	19.654	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	764	GLU	-1	-0.849	-0.931	15.926	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	765	ILE	0	-0.043	-0.028	17.585	-0.016	-0.016	0.000	0.000	0.000	0.000
257	A	766	LEU	0	0.007	-0.003	14.374	0.019	0.019	0.000	0.000	0.000	0.000
258	A	767	LEU	0	-0.051	-0.020	17.838	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	768	VAL	0	0.049	0.015	17.304	0.018	0.018	0.000	0.000	0.000	0.000
260	A	769	SER	0	-0.041	-0.056	20.595	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	770	LYS	1	1.003	1.007	22.453	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	771	ARG	1	0.928	0.979	24.007	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	772	SER	0	0.021	0.012	19.135	0.021	0.021	0.000	0.000	0.000	0.000
264	A	773	LYS	1	0.857	0.964	19.687	-0.085	-0.085	0.000	0.000	0.000	0.000
265	A	774	ALA	0	0.056	0.031	17.215	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	775	LEU	0	-0.033	-0.024	19.292	0.011	0.011	0.000	0.000	0.000	0.000
267	A	776	ARG	1	0.885	0.967	11.245	-0.030	-0.030	0.000	0.000	0.000	0.000
268	A	777	THR	0	-0.031	-0.033	17.893	0.002	0.002	0.000	0.000	0.000	0.000
269	A	778	VAL	0	0.042	0.023	19.747	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	779	ALA	0	0.029	0.008	21.994	0.007	0.007	0.000	0.000	0.000	0.000
271	A	780	GLY	0	0.047	0.011	24.005	0.005	0.005	0.000	0.000	0.000	0.000
272	A	781	LYS	1	0.857	0.942	23.779	0.000	0.000	0.000	0.000	0.000	0.000
273	A	782	VAL	0	-0.030	0.008	25.753	0.006	0.006	0.000	0.000	0.000	0.000
274	A	783	SER	0	0.009	-0.005	28.534	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	784	GLU	-1	-0.839	-0.914	32.201	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	785	GLN	0	-0.021	-0.016	33.671	0.003	0.003	0.000	0.000	0.000	0.000
277	A	786	GLY	0	0.012	0.007	36.694	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	787	LYS	1	1.028	1.009	38.174	0.021	0.021	0.000	0.000	0.000	0.000
279	A	788	ASP	-1	-0.872	-0.935	39.094	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	789	ALA	0	-0.060	-0.017	37.916	0.002	0.002	0.000	0.000	0.000	0.000
281	A	790	ARG	1	0.841	0.884	35.962	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	791	GLY	0	0.009	0.022	33.512	0.000	0.000	0.000	0.000	0.000	0.000
283	A	792	ILE	0	-0.027	-0.015	29.905	0.002	0.002	0.000	0.000	0.000	0.000
284	A	793	GLN	0	0.024	0.000	30.832	0.000	0.000	0.000	0.000	0.000	0.000
285	A	794	VAL	0	-0.004	0.001	25.182	0.001	0.001	0.000	0.000	0.000	0.000
286	A	795	LEU	0	0.022	0.019	23.508	0.004	0.004	0.000	0.000	0.000	0.000
287	A	796	PHE	0	-0.036	-0.031	26.786	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	797	LEU	0	-0.020	-0.008	26.700	0.006	0.006	0.000	0.000	0.000	0.000
289	A	798	ASP	-1	-0.948	-0.977	29.651	0.048	0.048	0.000	0.000	0.000	0.000
290	A	799	ASN	0	-0.012	-0.004	30.747	0.001	0.001	0.000	0.000	0.000	0.000
291	A	800	ASP	-1	-0.769	-0.873	26.511	0.066	0.066	0.000	0.000	0.000	0.000
292	A	801	SER	0	-0.021	-0.014	28.165	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	802	LEU	0	-0.053	-0.025	23.700	0.006	0.006	0.000	0.000	0.000	0.000
294	A	803	VAL	0	-0.053	-0.024	22.863	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	804	SER	0	-0.045	-0.015	19.280	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	805	VAL	0	-0.003	-0.008	20.941	0.009	0.009	0.000	0.000	0.000	0.000
297	A	806	SER	0	-0.004	-0.001	16.700	-0.013	-0.013	0.000	0.000	0.000	0.000
298	A	807	LYS	1	0.830	0.913	17.171	0.132	0.132	0.000	0.000	0.000	0.000
299	A	808	PHE	0	0.009	-0.007	11.607	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	809	ILE	0	-0.044	-0.012	10.403	0.008	0.008	0.000	0.000	0.000	0.000
301	A	810	NME	0	0.032	0.021	11.561	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:505:ACE )