FMO DATABASE

FMODB ID: Z68ZN

Calculation Name: 5E7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q61330

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	OptAll
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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3392749.284922
FMO2-HF: Nuclear repulsion	3277304.759666
FMO2-HF: Total energy	-115444.525256
FMO2-MP2: Total energy	-115782.879808

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:607:GLY)

Summations of interaction energy for fragment #1(A:607:GLY)

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.
-0.382	0.939	0.369	-0.754	-0.938	0

Interaction energy analysis for fragmet #1(A:607:GLY)

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	609	PRO	0	-0.001	0.009	3.868	1.183	2.219	-0.015	-0.534	-0.488	0.001
4	A	610	PRO	0	-0.047	-0.027	6.938	0.189	0.189	0.000	0.000	0.000	0.000
5	A	611	GLY	0	0.049	0.038	9.041	-0.235	-0.235	0.000	0.000	0.000	0.000
6	A	612	PRO	0	-0.038	-0.009	11.320	0.034	0.034	0.000	0.000	0.000	0.000
7	A	613	PRO	0	-0.005	-0.003	15.058	0.044	0.044	0.000	0.000	0.000	0.000
8	A	614	GLY	0	0.034	-0.002	17.514	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	615	GLY	0	-0.007	-0.014	20.394	0.002	0.002	0.000	0.000	0.000	0.000
10	A	616	VAL	0	-0.009	0.000	22.507	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	617	VAL	0	-0.035	-0.023	25.015	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	618	VAL	0	-0.023	-0.015	28.671	0.003	0.003	0.000	0.000	0.000	0.000
13	A	619	ARG	1	0.938	0.974	29.366	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	620	ASP	-1	-0.860	-0.947	34.059	0.066	0.066	0.000	0.000	0.000	0.000
15	A	621	ILE	0	-0.061	-0.015	35.540	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	622	GLY	0	0.058	0.024	37.540	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	623	ASP	-1	-0.844	-0.920	39.594	0.026	0.026	0.000	0.000	0.000	0.000
18	A	624	THR	0	0.003	-0.010	38.937	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	625	THR	0	-0.055	-0.025	35.392	0.001	0.001	0.000	0.000	0.000	0.000
20	A	626	VAL	0	-0.015	-0.001	31.504	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	627	GLN	0	0.039	0.027	29.809	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	628	LEU	0	-0.009	0.003	25.064	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	629	SER	0	-0.027	-0.021	26.085	0.005	0.005	0.000	0.000	0.000	0.000
24	A	630	TRP	0	-0.019	-0.001	19.789	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	631	SER	0	0.019	0.021	20.900	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	632	ARG	1	0.846	0.901	12.153	-0.670	-0.670	0.000	0.000	0.000	0.000
27	A	633	GLY	0	-0.015	-0.012	15.881	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	634	PHE	0	-0.073	-0.018	14.526	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	635	ASP	-1	-0.775	-0.882	8.814	1.025	1.025	0.000	0.000	0.000	0.000
30	A	636	ASN	0	-0.042	-0.035	11.795	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	637	HIS	0	0.048	0.043	5.839	-0.692	-0.692	0.000	0.000	0.000	0.000
32	A	638	SER	0	0.019	0.019	6.885	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	639	PRO	0	0.025	0.018	7.377	-0.331	-0.331	0.000	0.000	0.000	0.000
34	A	640	ILE	0	-0.003	0.002	9.604	0.035	0.035	0.000	0.000	0.000	0.000
35	A	641	ALA	0	-0.014	-0.007	12.306	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	642	LYS	1	0.880	0.930	14.365	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	643	TYR	0	0.025	0.013	15.489	0.017	0.017	0.000	0.000	0.000	0.000
38	A	644	THR	0	-0.056	-0.035	17.747	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	645	LEU	0	0.029	0.024	20.012	0.004	0.004	0.000	0.000	0.000	0.000
40	A	646	GLN	0	0.006	-0.002	22.495	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	647	ALA	0	0.029	0.018	25.072	0.008	0.008	0.000	0.000	0.000	0.000
42	A	648	ARG	1	0.773	0.853	28.461	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	649	THR	0	0.043	0.026	30.885	0.004	0.004	0.000	0.000	0.000	0.000
44	A	650	PRO	0	-0.056	0.006	33.363	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	651	PRO	0	0.051	0.010	34.795	0.001	0.001	0.000	0.000	0.000	0.000
46	A	652	SER	0	0.020	-0.002	33.752	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	653	GLY	0	0.003	0.027	33.673	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	654	LYS	1	0.947	0.955	28.804	0.050	0.050	0.000	0.000	0.000	0.000
49	A	655	TRP	0	0.023	0.013	25.557	0.005	0.005	0.000	0.000	0.000	0.000
50	A	656	LYS	1	0.921	0.967	27.596	0.003	0.003	0.000	0.000	0.000	0.000
51	A	657	GLN	0	0.033	0.018	25.258	0.011	0.011	0.000	0.000	0.000	0.000
52	A	658	VAL	0	0.001	-0.001	26.577	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	659	ARG	1	0.957	0.984	27.483	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	660	THR	0	-0.003	-0.020	25.755	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	661	ASN	0	-0.061	-0.018	28.955	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	662	PRO	0	0.092	0.038	25.932	0.002	0.002	0.000	0.000	0.000	0.000
57	A	663	VAL	0	-0.001	0.001	27.169	0.000	0.000	0.000	0.000	0.000	0.000
58	A	664	ASN	0	-0.039	-0.002	22.644	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	665	ILE	0	0.021	0.021	21.087	0.004	0.004	0.000	0.000	0.000	0.000
60	A	666	GLU	-1	-0.790	-0.917	19.247	0.168	0.168	0.000	0.000	0.000	0.000
61	A	667	GLY	0	0.034	0.011	16.011	0.000	0.000	0.000	0.000	0.000	0.000
62	A	668	ASN	0	-0.050	-0.021	16.845	0.034	0.034	0.000	0.000	0.000	0.000
63	A	669	ALA	0	-0.038	-0.008	19.341	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	670	GLU	-1	-0.816	-0.923	20.323	0.276	0.276	0.000	0.000	0.000	0.000
65	A	671	THR	0	-0.070	-0.056	22.771	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	672	ALA	0	0.006	0.002	25.416	0.005	0.005	0.000	0.000	0.000	0.000
67	A	673	GLN	0	0.071	0.061	27.296	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	674	VAL	0	-0.024	-0.022	28.343	0.000	0.000	0.000	0.000	0.000	0.000
69	A	675	LEU	0	-0.019	-0.024	30.948	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	676	GLY	0	-0.027	-0.016	33.465	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	677	LEU	0	-0.053	-0.012	32.528	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	678	MET	0	0.023	-0.001	36.438	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	679	PRO	0	0.068	0.039	39.712	0.001	0.001	0.000	0.000	0.000	0.000
74	A	680	TRP	0	-0.096	-0.037	42.364	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	681	MET	0	0.004	0.019	37.777	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	682	ASP	-1	-0.795	-0.867	37.208	0.017	0.017	0.000	0.000	0.000	0.000
77	A	683	TYR	0	0.014	-0.012	32.757	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	684	GLU	-1	-0.819	-0.875	29.175	0.011	0.011	0.000	0.000	0.000	0.000
79	A	685	PHE	0	0.032	-0.008	27.165	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	686	ARG	1	0.868	0.942	22.042	0.013	0.013	0.000	0.000	0.000	0.000
81	A	687	VAL	0	0.015	0.005	19.046	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	688	SER	0	0.050	0.025	16.219	0.003	0.003	0.000	0.000	0.000	0.000
83	A	689	ALA	0	0.038	0.023	13.139	0.011	0.011	0.000	0.000	0.000	0.000
84	A	690	SER	0	0.001	-0.010	11.872	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	691	ASN	0	-0.006	-0.020	6.487	-0.172	-0.172	0.000	0.000	0.000	0.000
86	A	692	ILE	0	0.020	0.010	7.178	-0.087	-0.087	0.000	0.000	0.000	0.000
87	A	693	LEU	0	-0.018	0.002	2.833	-0.322	-0.037	0.384	-0.220	-0.450	-0.001
88	A	694	GLY	0	0.017	0.019	6.973	-0.250	-0.250	0.000	0.000	0.000	0.000
89	A	695	THR	0	-0.039	-0.031	10.163	0.138	0.138	0.000	0.000	0.000	0.000
90	A	696	GLY	0	0.025	0.041	11.029	-0.113	-0.113	0.000	0.000	0.000	0.000
91	A	697	GLU	-1	-0.940	-0.977	11.620	-0.158	-0.158	0.000	0.000	0.000	0.000
92	A	698	PRO	0	-0.080	-0.037	14.542	0.056	0.056	0.000	0.000	0.000	0.000
93	A	699	SER	0	0.035	0.002	17.847	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	700	GLY	0	0.000	-0.003	19.561	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	701	PRO	0	-0.042	-0.019	22.623	0.011	0.011	0.000	0.000	0.000	0.000
96	A	702	SER	0	0.017	0.008	25.889	0.005	0.005	0.000	0.000	0.000	0.000
97	A	703	SER	0	-0.018	-0.011	28.025	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	704	ARG	1	0.888	0.939	31.417	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	705	ILE	0	-0.017	0.000	33.752	0.002	0.002	0.000	0.000	0.000	0.000
100	A	706	ARG	1	0.844	0.902	36.013	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	707	THR	0	-0.052	-0.028	37.138	0.003	0.003	0.000	0.000	0.000	0.000
102	A	708	LYS	1	0.891	0.935	39.434	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	709	GLU	-1	-0.754	-0.844	42.779	0.017	0.017	0.000	0.000	0.000	0.000
104	A	710	ALA	0	-0.011	0.001	45.725	0.002	0.002	0.000	0.000	0.000	0.000
105	A	711	VAL	0	0.020	0.024	47.553	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	712	PRO	0	0.007	0.016	49.833	0.000	0.000	0.000	0.000	0.000	0.000
107	A	713	SER	0	0.011	-0.001	48.083	0.000	0.000	0.000	0.000	0.000	0.000
108	A	714	VAL	0	-0.016	-0.008	50.591	0.000	0.000	0.000	0.000	0.000	0.000
109	A	715	ALA	0	0.033	0.026	53.591	0.000	0.000	0.000	0.000	0.000	0.000
110	A	716	PRO	0	0.009	0.000	56.969	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	717	SER	0	0.020	0.017	57.833	0.000	0.000	0.000	0.000	0.000	0.000
112	A	718	GLY	0	0.022	0.008	60.097	0.000	0.000	0.000	0.000	0.000	0.000
113	A	719	LEU	0	-0.041	0.000	63.374	0.000	0.000	0.000	0.000	0.000	0.000
114	A	720	SER	0	-0.021	-0.011	65.461	0.000	0.000	0.000	0.000	0.000	0.000
115	A	721	GLY	0	0.064	0.020	68.977	0.000	0.000	0.000	0.000	0.000	0.000
116	A	722	GLY	0	-0.020	0.006	71.930	0.000	0.000	0.000	0.000	0.000	0.000
117	A	723	GLY	0	0.014	0.008	75.375	0.000	0.000	0.000	0.000	0.000	0.000
118	A	724	GLY	0	-0.010	-0.001	77.202	0.000	0.000	0.000	0.000	0.000	0.000
119	A	725	ALA	0	0.012	0.006	78.682	0.000	0.000	0.000	0.000	0.000	0.000
120	A	726	PRO	0	0.030	-0.018	81.785	0.000	0.000	0.000	0.000	0.000	0.000
121	A	727	GLY	0	0.047	0.045	83.112	0.000	0.000	0.000	0.000	0.000	0.000
122	A	728	GLU	-1	-0.895	-0.948	77.849	0.002	0.002	0.000	0.000	0.000	0.000
123	A	729	LEU	0	-0.047	-0.028	74.583	0.000	0.000	0.000	0.000	0.000	0.000
124	A	730	THR	0	-0.001	0.000	72.173	0.000	0.000	0.000	0.000	0.000	0.000
125	A	731	ILE	0	-0.031	-0.023	68.075	0.000	0.000	0.000	0.000	0.000	0.000
126	A	732	ASN	0	0.023	-0.005	67.127	0.000	0.000	0.000	0.000	0.000	0.000
127	A	733	TRP	0	-0.032	-0.024	60.771	0.000	0.000	0.000	0.000	0.000	0.000
128	A	734	THR	0	-0.002	-0.012	58.079	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	735	PRO	0	-0.044	-0.019	57.366	0.001	0.001	0.000	0.000	0.000	0.000
130	A	736	MET	0	-0.022	0.013	53.193	0.000	0.000	0.000	0.000	0.000	0.000
131	A	737	SER	0	0.002	-0.023	50.046	0.001	0.001	0.000	0.000	0.000	0.000
132	A	738	ARG	1	0.953	0.972	45.642	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	739	GLU	-1	-0.863	-0.922	45.685	0.000	0.000	0.000	0.000	0.000	0.000
134	A	740	TYR	0	-0.011	0.008	46.575	0.001	0.001	0.000	0.000	0.000	0.000
135	A	741	GLN	0	-0.040	-0.029	49.052	0.002	0.002	0.000	0.000	0.000	0.000
136	A	742	ASN	0	-0.042	-0.034	46.499	0.000	0.000	0.000	0.000	0.000	0.000
137	A	743	GLY	0	0.072	0.007	47.116	0.002	0.002	0.000	0.000	0.000	0.000
138	A	744	ASP	-1	-0.868	-0.914	48.145	0.012	0.012	0.000	0.000	0.000	0.000
139	A	745	GLY	0	-0.008	-0.023	50.605	0.001	0.001	0.000	0.000	0.000	0.000
140	A	746	PHE	0	-0.011	-0.010	52.714	0.000	0.000	0.000	0.000	0.000	0.000
141	A	747	GLY	0	0.011	0.009	54.766	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	748	TYR	0	-0.027	-0.023	57.657	0.000	0.000	0.000	0.000	0.000	0.000
143	A	749	LEU	0	-0.035	-0.026	60.702	0.000	0.000	0.000	0.000	0.000	0.000
144	A	750	LEU	0	0.036	0.028	63.267	0.000	0.000	0.000	0.000	0.000	0.000
145	A	751	SER	0	-0.052	-0.046	66.352	0.001	0.001	0.000	0.000	0.000	0.000
146	A	752	PHE	0	-0.004	0.004	68.892	0.000	0.000	0.000	0.000	0.000	0.000
147	A	753	ARG	1	0.849	0.909	72.340	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	754	ARG	1	0.925	0.969	75.723	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	755	GLN	0	0.010	0.004	77.553	0.000	0.000	0.000	0.000	0.000	0.000
150	A	756	GLY	0	-0.001	0.007	78.279	0.000	0.000	0.000	0.000	0.000	0.000
151	A	757	SER	0	-0.087	-0.049	78.775	0.000	0.000	0.000	0.000	0.000	0.000
152	A	758	SER	0	0.021	-0.002	76.598	0.000	0.000	0.000	0.000	0.000	0.000
153	A	759	SER	0	-0.001	-0.005	75.051	0.000	0.000	0.000	0.000	0.000	0.000
154	A	760	TRP	0	-0.010	-0.010	70.464	0.000	0.000	0.000	0.000	0.000	0.000
155	A	761	GLN	0	0.002	0.020	73.174	0.000	0.000	0.000	0.000	0.000	0.000
156	A	762	THR	0	-0.039	-0.037	67.960	0.000	0.000	0.000	0.000	0.000	0.000
157	A	763	ALA	0	0.030	0.025	68.099	0.000	0.000	0.000	0.000	0.000	0.000
158	A	764	ARG	1	0.775	0.864	60.168	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	765	VAL	0	0.023	0.015	62.948	0.000	0.000	0.000	0.000	0.000	0.000
160	A	766	PRO	0	-0.003	0.001	59.584	0.000	0.000	0.000	0.000	0.000	0.000
161	A	767	GLY	0	0.072	0.037	58.055	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	768	ALA	0	-0.030	-0.015	54.647	0.000	0.000	0.000	0.000	0.000	0.000
163	A	769	ASP	-1	-0.889	-0.936	56.651	0.002	0.002	0.000	0.000	0.000	0.000
164	A	770	THR	0	-0.033	-0.017	58.576	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	771	GLN	0	0.024	0.002	61.169	0.001	0.001	0.000	0.000	0.000	0.000
166	A	772	TYR	0	-0.035	-0.014	63.366	0.000	0.000	0.000	0.000	0.000	0.000
167	A	773	PHE	0	0.000	-0.005	66.800	0.001	0.001	0.000	0.000	0.000	0.000
168	A	774	VAL	0	0.045	0.020	69.233	0.000	0.000	0.000	0.000	0.000	0.000
169	A	775	TYR	0	-0.003	0.024	73.035	0.000	0.000	0.000	0.000	0.000	0.000
170	A	776	SER	0	0.031	0.005	75.092	0.000	0.000	0.000	0.000	0.000	0.000
171	A	777	ASN	0	-0.004	0.007	78.830	0.000	0.000	0.000	0.000	0.000	0.000
172	A	778	ASP	-1	-0.811	-0.899	81.816	0.003	0.003	0.000	0.000	0.000	0.000
173	A	779	SER	0	-0.065	-0.041	83.746	0.000	0.000	0.000	0.000	0.000	0.000
174	A	780	ILE	0	-0.109	-0.043	79.240	0.000	0.000	0.000	0.000	0.000	0.000
175	A	781	HIS	0	0.028	0.010	83.552	0.000	0.000	0.000	0.000	0.000	0.000
176	A	782	PRO	0	0.054	0.031	84.353	0.000	0.000	0.000	0.000	0.000	0.000
177	A	783	TYR	0	-0.009	-0.015	80.390	0.000	0.000	0.000	0.000	0.000	0.000
178	A	784	THR	0	-0.021	-0.010	81.229	0.000	0.000	0.000	0.000	0.000	0.000
179	A	785	PRO	0	-0.007	0.003	79.175	0.000	0.000	0.000	0.000	0.000	0.000
180	A	786	PHE	0	0.006	-0.008	75.285	0.000	0.000	0.000	0.000	0.000	0.000
181	A	787	GLU	-1	-0.797	-0.869	72.956	0.004	0.004	0.000	0.000	0.000	0.000
182	A	788	VAL	0	0.005	-0.015	68.774	0.000	0.000	0.000	0.000	0.000	0.000
183	A	789	LYS	1	0.854	0.912	65.416	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	790	ILE	0	0.019	0.008	61.881	0.000	0.000	0.000	0.000	0.000	0.000
185	A	791	ARG	1	0.839	0.923	58.834	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	792	SER	0	0.070	0.033	55.485	0.000	0.000	0.000	0.000	0.000	0.000
187	A	793	TYR	0	-0.052	-0.018	55.793	0.001	0.001	0.000	0.000	0.000	0.000
188	A	794	ASN	0	-0.012	-0.019	50.106	0.000	0.000	0.000	0.000	0.000	0.000
189	A	795	ARG	1	0.806	0.858	48.372	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	796	ARG	1	0.884	0.957	48.497	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	797	GLY	0	0.008	-0.002	51.738	0.001	0.001	0.000	0.000	0.000	0.000
192	A	798	ASP	-1	-0.781	-0.870	54.827	0.011	0.011	0.000	0.000	0.000	0.000
193	A	799	GLY	0	0.020	0.019	54.618	0.001	0.001	0.000	0.000	0.000	0.000
194	A	800	PRO	0	-0.025	-0.010	54.179	0.000	0.000	0.000	0.000	0.000	0.000
195	A	801	GLU	-1	-0.794	-0.877	57.171	0.008	0.008	0.000	0.000	0.000	0.000
196	A	802	SER	0	-0.011	-0.018	60.247	0.000	0.000	0.000	0.000	0.000	0.000
197	A	803	LEU	0	0.000	-0.002	61.975	0.000	0.000	0.000	0.000	0.000	0.000
198	A	804	THR	0	-0.031	-0.009	64.592	0.000	0.000	0.000	0.000	0.000	0.000
199	A	805	ALA	0	0.010	0.010	68.028	0.000	0.000	0.000	0.000	0.000	0.000
200	A	806	ILE	0	-0.015	-0.012	70.065	0.000	0.000	0.000	0.000	0.000	0.000
201	A	807	VAL	0	-0.043	-0.012	71.550	0.000	0.000	0.000	0.000	0.000	0.000
202	A	808	TYR	0	0.005	0.002	74.654	0.000	0.000	0.000	0.000	0.000	0.000
203	A	809	SER	0	-0.010	-0.012	77.417	0.000	0.000	0.000	0.000	0.000	0.000
204	A	810	ALA	0	-0.028	0.002	79.407	0.000	0.000	0.000	0.000	0.000	0.000
205	A	811	GLU	-1	-0.789	-0.901	80.820	0.000	0.000	0.000	0.000	0.000	0.000
206	A	812	GLU	-1	-0.846	-0.915	83.905	0.001	0.001	0.000	0.000	0.000	0.000
207	A	813	GLU	-1	-0.858	-0.899	85.468	0.000	0.000	0.000	0.000	0.000	0.000
208	A	814	PRO	0	-0.027	-0.021	85.963	0.000	0.000	0.000	0.000	0.000	0.000
209	A	815	LYS	1	0.810	0.883	89.230	0.000	0.000	0.000	0.000	0.000	0.000
210	A	816	VAL	0	-0.002	-0.001	92.304	0.000	0.000	0.000	0.000	0.000	0.000
211	A	817	ALA	0	0.000	0.011	92.314	0.000	0.000	0.000	0.000	0.000	0.000
212	A	818	PRO	0	-0.031	-0.027	91.913	0.000	0.000	0.000	0.000	0.000	0.000
213	A	819	ALA	0	0.033	0.026	94.890	0.000	0.000	0.000	0.000	0.000	0.000
214	A	820	LYS	1	0.900	0.960	98.193	0.003	0.003	0.000	0.000	0.000	0.000
215	A	821	VAL	0	0.039	0.012	93.111	0.000	0.000	0.000	0.000	0.000	0.000
216	A	822	TRP	0	-0.041	-0.023	95.292	0.000	0.000	0.000	0.000	0.000	0.000
217	A	823	ALA	0	0.034	0.013	92.762	0.000	0.000	0.000	0.000	0.000	0.000
218	A	824	LYS	1	0.924	0.948	93.177	0.006	0.006	0.000	0.000	0.000	0.000
219	A	825	GLY	0	0.028	0.034	91.528	0.000	0.000	0.000	0.000	0.000	0.000
220	A	826	SER	0	-0.051	-0.038	89.104	0.000	0.000	0.000	0.000	0.000	0.000
221	A	827	SER	0	0.059	0.019	87.027	0.000	0.000	0.000	0.000	0.000	0.000
222	A	828	SER	0	-0.007	0.002	88.262	0.000	0.000	0.000	0.000	0.000	0.000
223	A	829	SER	0	0.042	0.020	84.089	0.000	0.000	0.000	0.000	0.000	0.000
224	A	830	GLU	-1	-0.869	-0.916	83.391	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	831	MET	0	-0.004	0.003	86.843	0.000	0.000	0.000	0.000	0.000	0.000
226	A	832	ASN	0	0.007	0.021	88.126	0.000	0.000	0.000	0.000	0.000	0.000
227	A	833	VAL	0	0.022	0.003	89.075	0.000	0.000	0.000	0.000	0.000	0.000
228	A	834	SER	0	-0.009	-0.021	90.596	0.000	0.000	0.000	0.000	0.000	0.000
229	A	835	TRP	0	-0.065	-0.013	87.183	0.000	0.000	0.000	0.000	0.000	0.000
230	A	836	GLU	-1	-0.843	-0.928	94.207	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	837	PRO	0	-0.019	-0.014	92.267	0.000	0.000	0.000	0.000	0.000	0.000
232	A	838	VAL	0	-0.002	-0.009	91.571	0.000	0.000	0.000	0.000	0.000	0.000
233	A	839	LEU	0	-0.012	-0.008	92.699	0.000	0.000	0.000	0.000	0.000	0.000
234	A	840	GLN	0	-0.052	-0.034	87.666	0.000	0.000	0.000	0.000	0.000	0.000
235	A	841	ASP	-1	-0.872	-0.924	92.817	0.000	0.000	0.000	0.000	0.000	0.000
236	A	842	MET	0	-0.028	-0.026	92.185	0.000	0.000	0.000	0.000	0.000	0.000
237	A	843	ASN	0	0.004	-0.003	89.511	0.000	0.000	0.000	0.000	0.000	0.000
238	A	844	GLY	0	0.003	0.012	88.722	0.000	0.000	0.000	0.000	0.000	0.000
239	A	845	ILE	0	-0.010	0.006	82.916	0.000	0.000	0.000	0.000	0.000	0.000
240	A	846	LEU	0	-0.033	-0.007	85.603	0.000	0.000	0.000	0.000	0.000	0.000
241	A	847	LEU	0	-0.014	-0.018	78.893	0.000	0.000	0.000	0.000	0.000	0.000
242	A	848	GLY	0	0.018	0.026	82.328	0.000	0.000	0.000	0.000	0.000	0.000
243	A	849	TYR	0	0.016	0.006	84.334	0.000	0.000	0.000	0.000	0.000	0.000
244	A	850	GLU	-1	-0.756	-0.853	81.630	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	851	ILE	0	0.007	0.005	84.646	0.000	0.000	0.000	0.000	0.000	0.000
246	A	852	ARG	1	0.835	0.895	84.126	0.003	0.003	0.000	0.000	0.000	0.000
247	A	853	TYR	0	-0.041	-0.044	82.047	0.000	0.000	0.000	0.000	0.000	0.000
248	A	854	TRP	0	0.017	0.007	86.070	0.000	0.000	0.000	0.000	0.000	0.000
249	A	855	LYS	1	0.899	0.938	85.724	0.006	0.006	0.000	0.000	0.000	0.000
250	A	856	ALA	0	-0.033	-0.032	90.073	0.000	0.000	0.000	0.000	0.000	0.000
251	A	857	GLY	0	0.028	0.014	92.549	0.000	0.000	0.000	0.000	0.000	0.000
252	A	858	ASP	-1	-0.841	-0.888	87.385	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	859	LYS	1	0.896	0.928	87.856	0.005	0.005	0.000	0.000	0.000	0.000
254	A	860	GLU	-1	-0.811	-0.889	87.561	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	861	ALA	0	-0.003	-0.008	85.575	0.000	0.000	0.000	0.000	0.000	0.000
256	A	862	ALA	0	-0.047	-0.031	83.047	0.000	0.000	0.000	0.000	0.000	0.000
257	A	863	ALA	0	-0.043	-0.007	83.258	0.000	0.000	0.000	0.000	0.000	0.000
258	A	864	ASP	-1	-0.807	-0.873	80.875	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	865	ARG	1	0.852	0.912	80.321	0.004	0.004	0.000	0.000	0.000	0.000
260	A	866	VAL	0	0.011	0.014	79.900	0.000	0.000	0.000	0.000	0.000	0.000
261	A	867	ARG	1	0.826	0.901	78.915	0.003	0.003	0.000	0.000	0.000	0.000
262	A	868	THR	0	0.028	0.029	80.433	0.000	0.000	0.000	0.000	0.000	0.000
263	A	869	ALA	0	0.002	-0.005	78.697	0.000	0.000	0.000	0.000	0.000	0.000
264	A	870	GLY	0	0.076	0.044	80.703	0.000	0.000	0.000	0.000	0.000	0.000
265	A	871	LEU	0	-0.023	-0.011	83.504	0.000	0.000	0.000	0.000	0.000	0.000
266	A	872	ASP	-1	-0.913	-0.947	84.432	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	873	SER	0	-0.012	-0.017	87.505	0.000	0.000	0.000	0.000	0.000	0.000
268	A	874	SER	0	-0.030	-0.016	88.837	0.000	0.000	0.000	0.000	0.000	0.000
269	A	875	ALA	0	0.027	0.009	85.034	0.000	0.000	0.000	0.000	0.000	0.000
270	A	876	ARG	1	0.838	0.903	81.676	0.007	0.007	0.000	0.000	0.000	0.000
271	A	877	VAL	0	0.020	0.025	83.656	0.000	0.000	0.000	0.000	0.000	0.000
272	A	878	THR	0	-0.021	-0.024	80.255	0.000	0.000	0.000	0.000	0.000	0.000
273	A	879	GLY	0	0.045	0.028	80.597	0.000	0.000	0.000	0.000	0.000	0.000
274	A	880	LEU	0	-0.044	-0.012	81.493	0.000	0.000	0.000	0.000	0.000	0.000
275	A	881	TYR	0	0.039	0.012	81.591	0.000	0.000	0.000	0.000	0.000	0.000
276	A	882	PRO	0	0.074	0.046	86.159	0.000	0.000	0.000	0.000	0.000	0.000
277	A	883	ASN	0	-0.090	-0.035	89.376	0.000	0.000	0.000	0.000	0.000	0.000
278	A	884	THR	0	0.001	0.000	89.252	0.000	0.000	0.000	0.000	0.000	0.000
279	A	885	LYS	1	0.841	0.917	92.164	0.005	0.005	0.000	0.000	0.000	0.000
280	A	886	TYR	0	0.034	0.006	85.674	0.000	0.000	0.000	0.000	0.000	0.000
281	A	887	HIS	0	-0.007	0.003	91.582	0.000	0.000	0.000	0.000	0.000	0.000
282	A	888	VAL	0	0.014	-0.008	89.457	0.000	0.000	0.000	0.000	0.000	0.000
283	A	889	THR	0	0.018	0.017	90.069	0.000	0.000	0.000	0.000	0.000	0.000
284	A	890	VAL	0	0.002	0.001	88.546	0.000	0.000	0.000	0.000	0.000	0.000
285	A	891	ARG	1	0.879	0.943	86.666	0.003	0.003	0.000	0.000	0.000	0.000
286	A	892	ALA	0	0.070	0.042	87.175	0.000	0.000	0.000	0.000	0.000	0.000
287	A	893	TYR	0	-0.089	-0.068	79.672	0.000	0.000	0.000	0.000	0.000	0.000
288	A	894	ASN	0	-0.001	-0.030	82.212	0.000	0.000	0.000	0.000	0.000	0.000
289	A	895	ARG	1	0.845	0.915	73.518	0.000	0.000	0.000	0.000	0.000	0.000
290	A	896	ALA	0	0.011	0.033	79.069	0.000	0.000	0.000	0.000	0.000	0.000
291	A	897	GLY	0	0.010	0.000	81.756	0.000	0.000	0.000	0.000	0.000	0.000
292	A	898	THR	0	-0.081	-0.042	82.908	0.000	0.000	0.000	0.000	0.000	0.000
293	A	899	GLY	0	0.055	0.034	85.143	0.000	0.000	0.000	0.000	0.000	0.000
294	A	900	PRO	0	-0.048	-0.025	88.913	0.000	0.000	0.000	0.000	0.000	0.000
295	A	901	ALA	0	-0.059	-0.036	91.493	0.000	0.000	0.000	0.000	0.000	0.000
296	A	902	SER	0	0.036	0.012	92.337	0.000	0.000	0.000	0.000	0.000	0.000
297	A	903	PRO	0	-0.001	0.002	94.803	0.000	0.000	0.000	0.000	0.000	0.000
298	A	904	SER	0	-0.018	0.005	94.988	0.000	0.000	0.000	0.000	0.000	0.000
299	A	905	ALA	0	-0.050	-0.016	94.953	0.000	0.000	0.000	0.000	0.000	0.000
300	A	906	ASP	-1	-0.843	-0.920	94.786	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	907	ALA	0	-0.012	0.003	93.219	0.000	0.000	0.000	0.000	0.000	0.000
302	A	908	MET	0	-0.029	-0.027	94.010	0.000	0.000	0.000	0.000	0.000	0.000
303	A	909	THR	0	-0.021	-0.016	88.694	0.000	0.000	0.000	0.000	0.000	0.000
304	A	910	MET	0	-0.034	-0.022	92.033	0.000	0.000	0.000	0.000	0.000	0.000
305	A	911	LYS	1	1.006	1.006	91.419	0.006	0.006	0.000	0.000	0.000	0.000

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