FMO DATABASE

FMODB ID: R92L8

Calculation Name: 5E55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JMB8

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:

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3469535.580678
FMO2-HF: Nuclear repulsion	3354812.877959
FMO2-HF: Total energy	-114722.702719
FMO2-MP2: Total energy	-115061.457509

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:596:SER)

Summations of interaction energy for fragment #1(A:596:SER)

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.
-6.181	-13.859	27.135	-10.384	-9.072	-0.041

Interaction energy analysis for fragmet #1(A:596:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.036

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	598	PRO	0	0.023	0.039	3.265	-2.662	0.144	0.060	-1.668	-1.198	0.000
4	A	599	GLY	0	0.006	0.005	5.532	0.827	0.827	0.000	0.000	0.000	0.000
5	A	600	PRO	0	-0.026	-0.014	7.347	0.013	0.013	0.000	0.000	0.000	0.000
6	A	601	PRO	0	-0.047	-0.031	10.954	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	602	GLU	-1	-0.944	-0.974	13.597	-0.722	-0.722	0.000	0.000	0.000	0.000
8	A	603	ASP	-1	-0.938	-0.973	16.393	-0.458	-0.458	0.000	0.000	0.000	0.000
9	A	604	VAL	0	-0.036	-0.012	18.348	0.010	0.010	0.000	0.000	0.000	0.000
10	A	605	LYS	1	0.937	0.971	20.972	0.296	0.296	0.000	0.000	0.000	0.000
11	A	606	VAL	0	0.003	-0.002	24.759	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	607	GLU	-1	-0.914	-0.924	27.212	-0.264	-0.264	0.000	0.000	0.000	0.000
13	A	608	HIS	0	0.015	-0.002	29.777	0.016	0.016	0.000	0.000	0.000	0.000
14	A	609	ILE	0	0.000	-0.002	31.209	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	610	SER	0	-0.052	-0.033	33.429	0.013	0.013	0.000	0.000	0.000	0.000
16	A	611	SER	0	0.055	0.038	36.189	0.000	0.000	0.000	0.000	0.000	0.000
17	A	612	THR	0	0.037	0.006	35.032	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	613	THR	0	-0.013	-0.003	31.778	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	614	SER	0	0.009	-0.002	28.225	0.005	0.005	0.000	0.000	0.000	0.000
20	A	615	GLN	0	-0.004	0.014	28.298	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	616	LEU	0	0.018	0.005	22.466	0.004	0.004	0.000	0.000	0.000	0.000
22	A	617	SER	0	-0.039	-0.037	22.855	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	618	TRP	0	-0.005	0.001	16.518	0.045	0.045	0.000	0.000	0.000	0.000
24	A	619	ARG	1	0.945	0.969	17.211	0.566	0.566	0.000	0.000	0.000	0.000
25	A	620	PRO	0	-0.017	0.000	12.737	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	621	GLY	0	0.085	0.056	10.516	0.090	0.090	0.000	0.000	0.000	0.000
27	A	622	PRO	0	-0.040	-0.023	6.950	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	623	ASP	-1	-0.801	-0.928	7.046	-3.047	-3.047	0.000	0.000	0.000	0.000
29	A	624	ASN	0	-0.034	-0.029	2.120	-1.107	-0.917	4.549	-2.138	-2.601	-0.012
30	A	625	ASN	0	-0.043	-0.035	2.291	-7.194	-5.609	1.615	-1.441	-1.759	-0.021
31	A	626	SER	0	-0.030	0.006	3.055	0.985	1.944	0.065	-0.461	-0.563	-0.003
32	A	627	PRO	0	0.044	0.052	4.817	-0.299	-0.315	-0.001	-0.003	0.020	0.000
33	A	628	ILE	0	-0.004	0.000	8.142	0.136	0.136	0.000	0.000	0.000	0.000
34	A	629	GLN	0	-0.052	-0.047	9.073	0.427	0.427	0.000	0.000	0.000	0.000
35	A	630	ILE	0	-0.050	-0.013	11.792	0.178	0.178	0.000	0.000	0.000	0.000
36	A	631	PHE	0	0.007	0.012	13.103	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	632	THR	0	-0.001	0.000	15.607	0.115	0.115	0.000	0.000	0.000	0.000
38	A	633	ILE	0	0.007	0.016	17.209	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	634	GLN	0	0.016	0.007	18.474	0.026	0.026	0.000	0.000	0.000	0.000
40	A	635	THR	0	-0.009	-0.012	21.360	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	636	ARG	1	0.862	0.916	24.055	0.154	0.154	0.000	0.000	0.000	0.000
42	A	637	THR	0	0.025	0.021	26.416	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	638	PRO	0	0.023	0.007	30.132	0.005	0.005	0.000	0.000	0.000	0.000
44	A	639	PHE	0	0.000	0.003	32.490	0.004	0.004	0.000	0.000	0.000	0.000
45	A	640	SER	0	-0.047	-0.002	27.572	0.005	0.005	0.000	0.000	0.000	0.000
46	A	641	VAL	0	-0.001	0.003	27.364	0.005	0.005	0.000	0.000	0.000	0.000
47	A	642	GLY	0	-0.034	-0.025	24.466	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	643	TRP	0	-0.014	-0.023	21.139	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	644	GLN	0	0.005	0.014	23.246	0.010	0.010	0.000	0.000	0.000	0.000
50	A	645	ALA	0	0.006	-0.004	21.740	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	646	VAL	0	0.000	-0.007	23.025	0.022	0.022	0.000	0.000	0.000	0.000
52	A	647	ALA	0	0.026	0.029	24.027	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	648	THR	0	-0.024	-0.034	22.750	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	649	VAL	0	-0.009	0.008	25.916	0.014	0.014	0.000	0.000	0.000	0.000
55	A	650	PRO	0	0.014	-0.014	23.451	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	651	GLU	-1	-0.904	-0.943	24.562	-0.219	-0.219	0.000	0.000	0.000	0.000
57	A	652	ILE	0	-0.026	-0.011	19.259	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	653	LEU	0	-0.020	0.003	18.523	0.003	0.003	0.000	0.000	0.000	0.000
59	A	654	ASN	0	0.077	0.053	16.817	-0.091	-0.091	0.000	0.000	0.000	0.000
60	A	655	GLY	0	0.033	0.008	13.649	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	656	GLN	0	-0.047	-0.029	14.433	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	657	THR	0	-0.063	-0.040	17.215	0.083	0.083	0.000	0.000	0.000	0.000
63	A	658	TYR	0	0.003	-0.006	14.903	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	659	ASN	0	0.003	-0.020	19.962	0.051	0.051	0.000	0.000	0.000	0.000
65	A	660	ALA	0	-0.004	0.013	23.195	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	661	THR	0	-0.012	0.004	24.948	0.015	0.015	0.000	0.000	0.000	0.000
67	A	662	VAL	0	0.004	0.010	24.937	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	663	VAL	0	-0.021	-0.030	27.611	0.018	0.018	0.000	0.000	0.000	0.000
69	A	664	GLY	0	-0.001	0.001	29.736	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	665	LEU	0	-0.076	-0.014	28.786	0.006	0.006	0.000	0.000	0.000	0.000
71	A	666	SER	0	0.027	0.001	32.552	0.007	0.007	0.000	0.000	0.000	0.000
72	A	667	PRO	0	0.040	0.012	35.558	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	668	TRP	0	-0.011	0.006	38.071	0.003	0.003	0.000	0.000	0.000	0.000
74	A	669	VAL	0	0.003	0.013	33.040	0.006	0.006	0.000	0.000	0.000	0.000
75	A	670	GLU	-1	-0.965	-0.992	32.827	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	671	TYR	0	0.017	-0.005	28.579	0.004	0.004	0.000	0.000	0.000	0.000
77	A	672	GLU	-1	-0.785	-0.860	25.055	-0.177	-0.177	0.000	0.000	0.000	0.000
78	A	673	PHE	0	0.020	-0.016	23.087	0.006	0.006	0.000	0.000	0.000	0.000
79	A	674	ARG	1	0.880	0.957	17.754	0.240	0.240	0.000	0.000	0.000	0.000
80	A	675	VAL	0	0.034	-0.001	15.743	0.020	0.020	0.000	0.000	0.000	0.000
81	A	676	VAL	0	0.005	0.007	11.946	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	677	ALA	0	0.024	0.016	9.719	0.032	0.032	0.000	0.000	0.000	0.000
83	A	678	GLY	0	0.020	0.002	9.555	0.083	0.083	0.000	0.000	0.000	0.000
84	A	679	ASN	0	-0.027	-0.046	4.705	-1.658	-1.716	-0.001	-0.022	0.082	0.000
85	A	680	ASN	0	-0.010	0.009	7.096	0.049	0.049	0.000	0.000	0.000	0.000
86	A	681	ILE	0	-0.033	0.009	1.658	7.004	-6.140	20.848	-4.651	-3.053	-0.005
87	A	682	GLY	0	0.011	-0.010	5.802	0.806	0.806	0.000	0.000	0.000	0.000
88	A	683	ILE	0	-0.027	-0.011	6.584	-0.473	-0.473	0.000	0.000	0.000	0.000
89	A	684	GLY	0	0.018	0.021	7.128	0.154	0.154	0.000	0.000	0.000	0.000
90	A	685	GLU	-1	-0.891	-0.954	8.134	0.242	0.242	0.000	0.000	0.000	0.000
91	A	686	PRO	0	-0.078	-0.048	10.156	-0.159	-0.159	0.000	0.000	0.000	0.000
92	A	687	SER	0	0.035	0.032	13.699	0.020	0.020	0.000	0.000	0.000	0.000
93	A	688	LYS	1	0.920	0.950	15.311	0.418	0.418	0.000	0.000	0.000	0.000
94	A	689	PRO	0	-0.033	-0.015	18.415	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	690	SER	0	0.022	0.013	21.534	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	691	GLU	-1	-0.951	-0.970	24.004	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	692	LEU	0	-0.044	-0.012	27.329	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	693	LEU	0	0.032	-0.003	29.300	0.006	0.006	0.000	0.000	0.000	0.000
99	A	694	ARG	1	0.934	0.998	31.961	0.097	0.097	0.000	0.000	0.000	0.000
100	A	695	THR	0	-0.077	-0.029	33.050	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	696	LYS	1	0.906	0.939	35.449	0.133	0.133	0.000	0.000	0.000	0.000
102	A	697	ALA	0	0.056	0.026	38.955	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	698	SER	0	-0.078	-0.053	41.673	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	699	VAL	0	0.033	0.038	43.316	0.002	0.002	0.000	0.000	0.000	0.000
105	A	700	PRO	0	-0.036	0.002	44.363	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	701	ASN	0	0.029	0.000	41.332	0.005	0.005	0.000	0.000	0.000	0.000
107	A	702	VAL	0	-0.014	0.001	41.730	0.002	0.002	0.000	0.000	0.000	0.000
108	A	703	ALA	0	-0.009	0.011	45.008	0.001	0.001	0.000	0.000	0.000	0.000
109	A	704	PRO	0	0.021	0.011	47.413	0.000	0.000	0.000	0.000	0.000	0.000
110	A	705	GLY	0	0.040	0.021	48.366	0.000	0.000	0.000	0.000	0.000	0.000
111	A	706	ASN	0	-0.029	-0.027	49.276	0.001	0.001	0.000	0.000	0.000	0.000
112	A	707	ILE	0	0.017	0.015	51.873	0.001	0.001	0.000	0.000	0.000	0.000
113	A	708	ASN	0	-0.038	-0.031	54.786	0.002	0.002	0.000	0.000	0.000	0.000
114	A	709	GLY	0	0.035	0.016	57.897	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	710	GLY	0	-0.019	0.005	60.953	0.001	0.001	0.000	0.000	0.000	0.000
116	A	711	GLY	0	0.003	-0.006	64.366	0.000	0.000	0.000	0.000	0.000	0.000
117	A	712	GLY	0	0.010	0.000	66.914	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	713	SER	0	0.009	-0.009	68.504	0.001	0.001	0.000	0.000	0.000	0.000
119	A	714	ARG	1	0.975	0.976	71.800	0.012	0.012	0.000	0.000	0.000	0.000
120	A	715	SER	0	-0.053	-0.005	73.904	0.000	0.000	0.000	0.000	0.000	0.000
121	A	716	GLU	-1	-0.831	-0.928	68.589	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	717	LEU	0	0.006	0.009	64.954	0.001	0.001	0.000	0.000	0.000	0.000
123	A	718	VAL	0	-0.022	-0.004	62.162	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	719	ILE	0	0.023	0.009	58.426	0.001	0.001	0.000	0.000	0.000	0.000
125	A	720	THR	0	-0.014	-0.024	56.485	0.000	0.000	0.000	0.000	0.000	0.000
126	A	721	TRP	0	-0.065	-0.016	51.226	0.001	0.001	0.000	0.000	0.000	0.000
127	A	722	GLU	-1	-0.949	-0.972	46.087	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	723	ALA	0	-0.043	-0.025	48.201	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	724	ILE	0	-0.014	0.001	44.166	0.001	0.001	0.000	0.000	0.000	0.000
130	A	725	PRO	0	0.017	0.000	39.977	0.001	0.001	0.000	0.000	0.000	0.000
131	A	726	GLU	-1	-0.876	-0.940	40.376	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	727	GLU	-1	-0.901	-0.948	36.380	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	728	LEU	0	-0.064	-0.048	38.462	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	729	GLN	0	0.037	0.008	41.124	0.002	0.002	0.000	0.000	0.000	0.000
135	A	730	ASN	0	-0.051	-0.032	39.811	0.003	0.003	0.000	0.000	0.000	0.000
136	A	731	GLY	0	0.095	0.021	41.900	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	732	GLU	-1	-0.944	-0.955	44.088	-0.071	-0.071	0.000	0.000	0.000	0.000
138	A	733	GLY	0	0.002	-0.009	46.562	0.001	0.001	0.000	0.000	0.000	0.000
139	A	734	PHE	0	-0.002	0.004	46.913	0.001	0.001	0.000	0.000	0.000	0.000
140	A	735	GLY	0	0.008	-0.001	49.044	0.003	0.003	0.000	0.000	0.000	0.000
141	A	736	TYR	0	-0.020	-0.044	48.754	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	737	ILE	0	-0.047	-0.032	53.253	0.001	0.001	0.000	0.000	0.000	0.000
143	A	738	VAL	0	0.028	0.025	55.935	0.000	0.000	0.000	0.000	0.000	0.000
144	A	739	MET	0	-0.022	-0.018	58.379	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	740	PHE	0	0.019	-0.007	60.667	0.001	0.001	0.000	0.000	0.000	0.000
146	A	741	ARG	1	0.846	0.908	63.767	0.027	0.027	0.000	0.000	0.000	0.000
147	A	742	PRO	0	0.025	0.028	66.971	0.000	0.000	0.000	0.000	0.000	0.000
148	A	743	VAL	0	0.047	0.014	67.409	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	744	GLY	0	-0.011	0.002	69.158	0.001	0.001	0.000	0.000	0.000	0.000
150	A	745	THR	0	-0.026	0.000	69.672	0.000	0.000	0.000	0.000	0.000	0.000
151	A	746	THR	0	-0.009	-0.009	68.104	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	747	ALA	0	0.002	0.005	66.701	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	748	TRP	0	-0.015	-0.011	61.455	0.001	0.001	0.000	0.000	0.000	0.000
154	A	749	MET	0	-0.016	0.005	65.045	0.000	0.000	0.000	0.000	0.000	0.000
155	A	750	LYS	1	0.867	0.914	58.420	0.041	0.041	0.000	0.000	0.000	0.000
156	A	751	GLU	-1	-0.910	-0.947	60.988	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	752	ARG	1	0.888	0.954	55.664	0.045	0.045	0.000	0.000	0.000	0.000
158	A	753	VAL	0	-0.007	-0.003	55.801	0.001	0.001	0.000	0.000	0.000	0.000
159	A	754	ALA	0	0.019	0.022	53.711	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	755	LEU	0	0.038	0.021	50.528	0.002	0.002	0.000	0.000	0.000	0.000
161	A	756	VAL	0	0.068	0.036	45.060	0.002	0.002	0.000	0.000	0.000	0.000
162	A	757	GLU	-1	-0.869	-0.910	47.634	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	758	SER	0	-0.075	-0.027	49.541	0.003	0.003	0.000	0.000	0.000	0.000
164	A	759	SER	0	0.025	-0.008	52.229	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	760	LYS	1	0.940	0.961	54.103	0.020	0.020	0.000	0.000	0.000	0.000
166	A	761	PHE	0	-0.008	0.014	57.907	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	762	ILE	0	-0.051	-0.029	60.624	0.001	0.001	0.000	0.000	0.000	0.000
168	A	763	TYR	0	0.051	0.055	64.376	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	764	ARG	1	0.903	0.947	66.906	0.020	0.020	0.000	0.000	0.000	0.000
170	A	765	ASN	0	0.000	-0.023	70.506	0.000	0.000	0.000	0.000	0.000	0.000
171	A	766	GLU	-1	-0.854	-0.944	73.622	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	767	SER	0	-0.062	-0.015	76.675	0.001	0.001	0.000	0.000	0.000	0.000
173	A	768	ILE	0	-0.087	-0.017	71.563	0.000	0.000	0.000	0.000	0.000	0.000
174	A	769	MET	0	-0.004	-0.005	75.648	0.001	0.001	0.000	0.000	0.000	0.000
175	A	770	PRO	0	0.033	-0.002	74.262	0.000	0.000	0.000	0.000	0.000	0.000
176	A	771	LEU	0	-0.064	-0.010	70.636	0.000	0.000	0.000	0.000	0.000	0.000
177	A	772	SER	0	0.013	-0.004	71.963	0.000	0.000	0.000	0.000	0.000	0.000
178	A	773	PRO	0	-0.010	0.011	68.288	0.000	0.000	0.000	0.000	0.000	0.000
179	A	774	PHE	0	0.013	-0.008	65.725	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	775	GLU	-1	-0.873	-0.924	62.989	-0.024	-0.024	0.000	0.000	0.000	0.000
181	A	776	VAL	0	0.009	-0.012	58.956	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	777	LYS	1	0.900	0.956	56.164	0.037	0.037	0.000	0.000	0.000	0.000
183	A	778	VAL	0	0.013	0.001	53.344	0.000	0.000	0.000	0.000	0.000	0.000
184	A	779	GLY	0	0.025	0.003	52.031	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	780	VAL	0	-0.005	0.025	47.627	0.002	0.002	0.000	0.000	0.000	0.000
186	A	781	TYR	0	-0.012	-0.006	50.440	0.000	0.000	0.000	0.000	0.000	0.000
187	A	782	ASN	0	0.032	0.008	45.523	0.002	0.002	0.000	0.000	0.000	0.000
188	A	783	ASN	0	0.004	-0.007	48.517	0.004	0.004	0.000	0.000	0.000	0.000
189	A	784	GLU	-1	-0.932	-0.950	45.298	-0.081	-0.081	0.000	0.000	0.000	0.000
190	A	785	GLY	0	-0.042	-0.016	48.760	0.000	0.000	0.000	0.000	0.000	0.000
191	A	786	GLU	-1	-0.918	-0.978	50.715	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	787	GLY	0	0.033	0.024	48.728	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	788	SER	0	-0.073	-0.029	47.042	0.004	0.004	0.000	0.000	0.000	0.000
194	A	789	LEU	0	-0.001	-0.034	49.926	0.002	0.002	0.000	0.000	0.000	0.000
195	A	790	SER	0	0.056	0.048	51.258	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	791	THR	0	-0.043	-0.031	51.770	0.000	0.000	0.000	0.000	0.000	0.000
197	A	792	VAL	0	-0.017	-0.012	54.265	0.000	0.000	0.000	0.000	0.000	0.000
198	A	793	THR	0	-0.006	0.010	57.313	0.001	0.001	0.000	0.000	0.000	0.000
199	A	794	ILE	0	-0.002	-0.007	59.182	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	795	VAL	0	-0.023	0.005	61.069	0.001	0.001	0.000	0.000	0.000	0.000
201	A	796	TYR	0	-0.049	-0.035	63.741	0.000	0.000	0.000	0.000	0.000	0.000
202	A	797	SER	0	-0.044	-0.024	66.923	0.000	0.000	0.000	0.000	0.000	0.000
203	A	798	GLY	0	0.080	0.055	69.441	0.001	0.001	0.000	0.000	0.000	0.000
204	A	799	GLU	-1	-0.830	-0.915	70.282	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	800	ASP	-1	-0.894	-0.942	73.246	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	801	GLU	-1	-0.905	-0.948	71.548	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	802	PRO	0	-0.076	-0.037	73.102	0.000	0.000	0.000	0.000	0.000	0.000
208	A	803	GLN	0	0.060	0.028	76.258	0.000	0.000	0.000	0.000	0.000	0.000
209	A	804	LEU	0	-0.046	-0.028	79.398	0.000	0.000	0.000	0.000	0.000	0.000
210	A	805	ALA	0	0.021	0.025	77.883	0.000	0.000	0.000	0.000	0.000	0.000
211	A	806	PRO	0	-0.039	-0.004	75.346	0.000	0.000	0.000	0.000	0.000	0.000
212	A	807	ARG	1	0.981	0.965	78.638	0.001	0.001	0.000	0.000	0.000	0.000
213	A	808	GLY	0	0.028	0.011	80.496	0.000	0.000	0.000	0.000	0.000	0.000
214	A	809	THR	0	-0.029	-0.014	75.877	0.000	0.000	0.000	0.000	0.000	0.000
215	A	810	SER	0	-0.021	-0.001	77.357	0.000	0.000	0.000	0.000	0.000	0.000
216	A	811	VAL	0	0.039	0.009	72.512	0.000	0.000	0.000	0.000	0.000	0.000
217	A	812	GLN	0	0.048	0.032	74.023	0.000	0.000	0.000	0.000	0.000	0.000
218	A	813	SER	0	-0.020	-0.024	70.116	0.000	0.000	0.000	0.000	0.000	0.000
219	A	814	PHE	0	0.014	0.016	70.363	0.001	0.001	0.000	0.000	0.000	0.000
220	A	815	SER	0	0.027	0.012	65.457	0.001	0.001	0.000	0.000	0.000	0.000
221	A	816	ALA	0	0.008	-0.002	65.190	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	817	SER	0	-0.014	-0.004	61.719	0.000	0.000	0.000	0.000	0.000	0.000
223	A	818	GLU	-1	-0.927	-0.970	63.646	0.015	0.015	0.000	0.000	0.000	0.000
224	A	819	MET	0	-0.027	0.014	66.283	0.000	0.000	0.000	0.000	0.000	0.000
225	A	820	GLU	-1	-0.900	-0.952	68.585	0.009	0.009	0.000	0.000	0.000	0.000
226	A	821	VAL	0	-0.025	-0.008	70.324	0.000	0.000	0.000	0.000	0.000	0.000
227	A	822	SER	0	0.028	0.007	72.611	0.000	0.000	0.000	0.000	0.000	0.000
228	A	823	TRP	0	-0.056	-0.027	70.849	0.000	0.000	0.000	0.000	0.000	0.000
229	A	824	ASN	0	-0.005	-0.001	77.673	0.000	0.000	0.000	0.000	0.000	0.000
230	A	825	ALA	0	0.011	0.001	77.944	0.000	0.000	0.000	0.000	0.000	0.000
231	A	826	ILE	0	-0.037	-0.021	77.302	0.000	0.000	0.000	0.000	0.000	0.000
232	A	827	ALA	0	-0.011	0.000	80.071	0.000	0.000	0.000	0.000	0.000	0.000
233	A	828	TRP	0	0.026	0.012	79.311	0.000	0.000	0.000	0.000	0.000	0.000
234	A	829	ASN	0	0.031	0.005	82.239	0.000	0.000	0.000	0.000	0.000	0.000
235	A	830	ARG	1	0.998	0.998	82.497	0.007	0.007	0.000	0.000	0.000	0.000
236	A	831	ASN	0	-0.029	-0.006	82.523	0.000	0.000	0.000	0.000	0.000	0.000
237	A	832	THR	0	-0.069	-0.031	80.950	0.000	0.000	0.000	0.000	0.000	0.000
238	A	833	GLY	0	0.077	0.038	77.132	0.000	0.000	0.000	0.000	0.000	0.000
239	A	834	ARG	1	0.891	0.957	70.328	0.009	0.009	0.000	0.000	0.000	0.000
240	A	835	VAL	0	0.028	-0.001	73.880	0.000	0.000	0.000	0.000	0.000	0.000
241	A	836	LEU	0	-0.037	-0.011	68.656	0.000	0.000	0.000	0.000	0.000	0.000
242	A	837	GLY	0	0.039	0.023	69.665	0.001	0.001	0.000	0.000	0.000	0.000
243	A	838	TYR	0	0.015	0.013	69.840	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	839	GLU	-1	-0.794	-0.910	65.204	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	840	VAL	0	-0.003	-0.014	67.504	0.000	0.000	0.000	0.000	0.000	0.000
246	A	841	LEU	0	-0.012	-0.018	66.578	0.000	0.000	0.000	0.000	0.000	0.000
247	A	842	TYR	0	0.006	-0.009	61.460	0.000	0.000	0.000	0.000	0.000	0.000
248	A	843	TRP	0	0.028	0.027	65.634	0.000	0.000	0.000	0.000	0.000	0.000
249	A	844	THR	0	-0.074	-0.053	64.504	0.001	0.001	0.000	0.000	0.000	0.000
250	A	845	ASP	-1	-0.841	-0.929	66.290	0.006	0.006	0.000	0.000	0.000	0.000
251	A	846	ASN	0	-0.015	0.015	63.198	0.001	0.001	0.000	0.000	0.000	0.000
252	A	847	SER	0	0.009	-0.017	64.912	0.000	0.000	0.000	0.000	0.000	0.000
253	A	848	LYS	1	0.897	0.945	59.465	-0.020	-0.020	0.000	0.000	0.000	0.000
254	A	849	GLU	-1	-0.828	-0.903	58.639	0.014	0.014	0.000	0.000	0.000	0.000
255	A	850	SER	0	-0.004	0.020	61.693	0.000	0.000	0.000	0.000	0.000	0.000
256	A	851	MET	0	-0.046	0.000	60.704	0.000	0.000	0.000	0.000	0.000	0.000
257	A	852	ILE	0	0.059	-0.002	62.005	0.000	0.000	0.000	0.000	0.000	0.000
258	A	853	GLY	0	-0.005	0.013	61.675	0.000	0.000	0.000	0.000	0.000	0.000
259	A	854	LYS	1	0.930	0.960	61.957	0.003	0.003	0.000	0.000	0.000	0.000
260	A	855	ILE	0	0.028	0.019	61.617	0.000	0.000	0.000	0.000	0.000	0.000
261	A	856	ARG	1	0.910	0.963	63.398	0.004	0.004	0.000	0.000	0.000	0.000
262	A	857	VAL	0	-0.010	0.009	64.713	0.001	0.001	0.000	0.000	0.000	0.000
263	A	858	SER	0	0.009	-0.015	65.100	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	859	GLY	0	0.014	0.006	68.088	0.001	0.001	0.000	0.000	0.000	0.000
265	A	860	ASN	0	-0.014	-0.017	71.364	0.000	0.000	0.000	0.000	0.000	0.000
266	A	861	VAL	0	-0.008	0.004	69.448	0.000	0.000	0.000	0.000	0.000	0.000
267	A	862	THR	0	-0.019	-0.013	72.517	0.000	0.000	0.000	0.000	0.000	0.000
268	A	863	THR	0	0.061	0.024	71.399	0.000	0.000	0.000	0.000	0.000	0.000
269	A	864	LYS	1	0.901	0.958	63.382	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	865	ASN	0	0.057	0.031	65.470	0.000	0.000	0.000	0.000	0.000	0.000
271	A	866	ILE	0	-0.049	-0.029	63.739	0.000	0.000	0.000	0.000	0.000	0.000
272	A	867	THR	0	0.009	-0.004	60.208	0.000	0.000	0.000	0.000	0.000	0.000
273	A	868	GLY	0	0.013	0.010	59.222	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	869	LEU	0	-0.058	-0.024	59.892	0.000	0.000	0.000	0.000	0.000	0.000
275	A	870	ARG	1	0.853	0.909	59.875	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	871	ALA	0	0.058	0.014	63.002	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	872	ASN	0	-0.038	-0.018	65.355	0.000	0.000	0.000	0.000	0.000	0.000
278	A	873	THR	0	-0.058	-0.043	65.836	0.000	0.000	0.000	0.000	0.000	0.000
279	A	874	ILE	0	0.033	0.028	68.481	0.000	0.000	0.000	0.000	0.000	0.000
280	A	875	TYR	0	0.019	0.019	63.289	0.000	0.000	0.000	0.000	0.000	0.000
281	A	876	PHE	0	0.009	-0.002	69.949	0.000	0.000	0.000	0.000	0.000	0.000
282	A	877	ALA	0	0.008	0.002	70.082	0.000	0.000	0.000	0.000	0.000	0.000
283	A	878	SER	0	-0.008	-0.011	71.637	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	879	VAL	0	0.022	0.030	71.438	0.000	0.000	0.000	0.000	0.000	0.000
285	A	880	ARG	1	0.910	0.950	67.245	0.003	0.003	0.000	0.000	0.000	0.000
286	A	881	ALA	0	0.031	0.028	71.686	0.000	0.000	0.000	0.000	0.000	0.000
287	A	882	TYR	0	-0.038	-0.014	66.884	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	883	ASN	0	-0.050	-0.040	70.098	0.000	0.000	0.000	0.000	0.000	0.000
289	A	884	THR	0	-0.073	-0.096	67.064	0.000	0.000	0.000	0.000	0.000	0.000
290	A	885	ALA	0	0.007	0.022	66.998	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	886	GLY	0	0.018	0.028	67.790	0.000	0.000	0.000	0.000	0.000	0.000
292	A	887	THR	0	-0.086	-0.055	68.370	0.001	0.001	0.000	0.000	0.000	0.000
293	A	888	GLY	0	0.079	0.056	70.844	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	889	PRO	0	-0.049	-0.027	73.641	0.000	0.000	0.000	0.000	0.000	0.000
295	A	890	SER	0	-0.002	-0.021	72.915	0.000	0.000	0.000	0.000	0.000	0.000
296	A	891	SER	0	-0.038	-0.008	75.238	0.000	0.000	0.000	0.000	0.000	0.000
297	A	892	LEU	0	-0.022	-0.018	77.042	0.000	0.000	0.000	0.000	0.000	0.000
298	A	893	PRO	0	-0.002	0.001	74.898	0.000	0.000	0.000	0.000	0.000	0.000
299	A	894	VAL	0	-0.007	0.009	75.289	0.000	0.000	0.000	0.000	0.000	0.000
300	A	895	ASN	0	-0.056	-0.032	74.202	0.001	0.001	0.000	0.000	0.000	0.000
301	A	896	VAL	0	0.044	0.027	72.106	0.000	0.000	0.000	0.000	0.000	0.000
302	A	897	THR	0	-0.016	-0.024	71.908	0.000	0.000	0.000	0.000	0.000	0.000
303	A	898	THR	0	-0.034	0.035	66.855	0.000	0.000	0.000	0.000	0.000	0.000
304	A	899	LYS	1	0.967	0.978	68.475	-0.016	-0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:596:SER)