FMO DATABASE

FMODB ID: 2JQMR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3391314.138881
FMO2-HF: Nuclear repulsion	3275870.60472
FMO2-HF: Total energy	-115443.53416
FMO2-MP2: Total energy	-115781.752048

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.
-0.351	0.886	0.353	-0.629	-0.962	-0.001

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 : 0.003 / q_NPA : -0.009

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	0.002	-0.004	3.811	0.392	1.330	-0.012	-0.446	-0.481	0.001
4	A	610	PRO	0	-0.048	-0.020	6.683	0.470	0.470	0.000	0.000	0.000	0.000
5	A	611	GLY	0	0.070	0.046	8.405	-0.176	-0.176	0.000	0.000	0.000	0.000
6	A	612	PRO	0	-0.054	-0.018	10.949	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	613	PRO	0	-0.007	-0.008	14.513	0.043	0.043	0.000	0.000	0.000	0.000
8	A	614	GLY	0	0.044	0.003	16.786	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	615	GLY	0	-0.023	-0.013	19.916	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	616	VAL	0	-0.003	0.002	22.028	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	617	VAL	0	-0.032	-0.020	24.425	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	618	VAL	0	-0.005	-0.008	28.062	0.000	0.000	0.000	0.000	0.000	0.000
13	A	619	ARG	1	0.941	0.972	29.476	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	620	ASP	-1	-0.876	-0.939	33.580	0.059	0.059	0.000	0.000	0.000	0.000
15	A	621	ILE	0	-0.068	-0.031	35.302	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	622	GLY	0	0.059	0.028	37.117	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	623	ASP	-1	-0.880	-0.958	39.245	0.025	0.025	0.000	0.000	0.000	0.000
18	A	624	THR	0	0.006	0.008	38.272	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	625	THR	0	-0.043	-0.017	34.692	0.000	0.000	0.000	0.000	0.000	0.000
20	A	626	VAL	0	-0.003	0.009	30.846	0.000	0.000	0.000	0.000	0.000	0.000
21	A	627	GLN	0	0.033	0.025	29.005	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	628	LEU	0	-0.030	-0.017	24.709	0.002	0.002	0.000	0.000	0.000	0.000
23	A	629	SER	0	-0.004	-0.016	25.367	0.002	0.002	0.000	0.000	0.000	0.000
24	A	630	TRP	0	-0.038	-0.014	19.008	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	631	SER	0	0.053	0.042	20.057	0.002	0.002	0.000	0.000	0.000	0.000
26	A	632	ARG	1	0.916	0.941	11.397	-0.564	-0.564	0.000	0.000	0.000	0.000
27	A	633	GLY	0	0.006	-0.009	15.266	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	634	PHE	0	-0.059	0.007	13.943	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	635	ASP	-1	-0.779	-0.895	8.789	1.435	1.435	0.000	0.000	0.000	0.000
30	A	636	ASN	0	-0.079	-0.057	11.396	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	637	HIS	0	0.035	0.032	5.234	-1.101	-1.055	-0.001	-0.001	-0.044	0.000
32	A	638	SER	0	0.002	0.004	5.555	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	639	PRO	0	-0.007	0.001	6.827	-0.196	-0.196	0.000	0.000	0.000	0.000
34	A	640	ILE	0	0.013	0.001	9.361	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	641	ALA	0	-0.003	0.000	11.881	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	642	LYS	1	0.953	0.978	14.000	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	643	TYR	0	0.048	0.024	15.215	0.024	0.024	0.000	0.000	0.000	0.000
38	A	644	THR	0	-0.058	-0.031	17.606	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	645	LEU	0	0.040	0.018	19.739	0.010	0.010	0.000	0.000	0.000	0.000
40	A	646	GLN	0	0.011	0.004	22.333	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	647	ALA	0	0.040	0.016	24.777	0.010	0.010	0.000	0.000	0.000	0.000
42	A	648	ARG	1	0.843	0.925	28.158	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	649	THR	0	0.015	0.011	30.413	0.004	0.004	0.000	0.000	0.000	0.000
44	A	650	PRO	0	-0.063	0.012	32.892	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	651	PRO	0	0.038	-0.002	34.226	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	652	SER	0	0.012	-0.010	33.400	0.000	0.000	0.000	0.000	0.000	0.000
47	A	653	GLY	0	0.008	0.032	33.335	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	654	LYS	1	0.944	0.949	28.172	0.030	0.030	0.000	0.000	0.000	0.000
49	A	655	TRP	0	0.008	0.000	25.410	0.002	0.002	0.000	0.000	0.000	0.000
50	A	656	LYS	1	0.929	0.963	27.347	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	657	GLN	0	0.010	0.018	25.523	0.010	0.010	0.000	0.000	0.000	0.000
52	A	658	VAL	0	0.011	0.002	26.315	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	659	ARG	1	0.991	0.993	27.040	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	660	THR	0	-0.021	-0.036	25.123	0.002	0.002	0.000	0.000	0.000	0.000
55	A	661	ASN	0	-0.058	-0.011	28.243	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	662	PRO	0	0.099	0.034	25.375	0.004	0.004	0.000	0.000	0.000	0.000
57	A	663	VAL	0	0.016	0.020	26.520	0.001	0.001	0.000	0.000	0.000	0.000
58	A	664	ASN	0	-0.051	-0.026	21.975	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	665	ILE	0	-0.006	0.009	20.597	0.006	0.006	0.000	0.000	0.000	0.000
60	A	666	GLU	-1	-0.824	-0.927	19.128	0.082	0.082	0.000	0.000	0.000	0.000
61	A	667	GLY	0	0.026	0.006	15.676	0.009	0.009	0.000	0.000	0.000	0.000
62	A	668	ASN	0	-0.064	-0.033	16.470	0.033	0.033	0.000	0.000	0.000	0.000
63	A	669	ALA	0	-0.050	-0.012	18.730	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	670	GLU	-1	-0.901	-0.956	19.934	0.232	0.232	0.000	0.000	0.000	0.000
65	A	671	THR	0	-0.038	-0.024	22.227	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	672	ALA	0	-0.008	-0.005	24.667	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	673	GLN	0	0.049	0.053	26.588	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	674	VAL	0	-0.007	-0.012	27.925	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	675	LEU	0	-0.032	-0.037	30.304	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	676	GLY	0	-0.042	-0.021	32.640	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	677	LEU	0	-0.045	-0.009	32.058	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	678	MET	0	-0.002	-0.015	35.926	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	679	PRO	0	0.087	0.052	39.163	0.003	0.003	0.000	0.000	0.000	0.000
74	A	680	TRP	0	-0.104	-0.020	41.794	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	681	MET	0	0.015	0.020	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	682	ASP	-1	-0.802	-0.889	36.495	0.032	0.032	0.000	0.000	0.000	0.000
77	A	683	TYR	0	0.016	-0.010	31.969	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	684	GLU	-1	-0.853	-0.912	28.661	0.047	0.047	0.000	0.000	0.000	0.000
79	A	685	PHE	0	0.041	-0.002	26.383	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	686	ARG	1	0.875	0.947	21.682	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	687	VAL	0	0.024	0.013	18.273	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	688	SER	0	0.047	0.029	15.773	0.014	0.014	0.000	0.000	0.000	0.000
83	A	689	ALA	0	0.039	0.027	12.537	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	690	SER	0	0.034	0.047	11.628	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	691	ASN	0	0.018	0.004	6.411	-0.171	-0.171	0.000	0.000	0.000	0.000
86	A	692	ILE	0	0.011	0.010	7.105	-0.055	-0.055	0.000	0.000	0.000	0.000
87	A	693	LEU	0	-0.034	-0.011	2.745	-0.247	0.006	0.366	-0.182	-0.437	-0.002
88	A	694	GLY	0	0.007	0.016	7.194	-0.097	-0.097	0.000	0.000	0.000	0.000
89	A	695	THR	0	-0.085	-0.099	10.110	0.083	0.083	0.000	0.000	0.000	0.000
90	A	696	GLY	0	0.031	0.037	10.877	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	697	GLU	-1	-0.958	-0.988	11.468	0.064	0.064	0.000	0.000	0.000	0.000
92	A	698	PRO	0	-0.059	-0.033	14.582	0.039	0.039	0.000	0.000	0.000	0.000
93	A	699	SER	0	0.015	0.002	17.637	0.009	0.009	0.000	0.000	0.000	0.000
94	A	700	GLY	0	0.011	0.004	19.143	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	701	PRO	0	-0.049	-0.028	22.195	0.005	0.005	0.000	0.000	0.000	0.000
96	A	702	SER	0	0.047	0.025	25.272	0.004	0.004	0.000	0.000	0.000	0.000
97	A	703	SER	0	-0.017	-0.015	27.466	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	704	ARG	1	0.882	0.940	30.882	-0.037	-0.037	0.000	0.000	0.000	0.000
99	A	705	ILE	0	-0.010	0.013	33.137	0.001	0.001	0.000	0.000	0.000	0.000
100	A	706	ARG	1	0.876	0.921	35.333	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	707	THR	0	-0.059	-0.039	36.582	0.002	0.002	0.000	0.000	0.000	0.000
102	A	708	LYS	1	0.881	0.931	38.917	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	709	GLU	-1	-0.762	-0.851	42.272	0.021	0.021	0.000	0.000	0.000	0.000
104	A	710	ALA	0	-0.013	-0.003	45.320	0.001	0.001	0.000	0.000	0.000	0.000
105	A	711	VAL	0	0.002	0.031	47.088	0.000	0.000	0.000	0.000	0.000	0.000
106	A	712	PRO	0	0.012	0.015	49.330	0.000	0.000	0.000	0.000	0.000	0.000
107	A	713	SER	0	-0.001	-0.009	47.642	0.000	0.000	0.000	0.000	0.000	0.000
108	A	714	VAL	0	-0.009	0.001	50.375	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	715	ALA	0	-0.007	0.004	53.074	0.001	0.001	0.000	0.000	0.000	0.000
110	A	716	PRO	0	0.011	-0.002	56.551	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	717	SER	0	0.001	0.008	57.826	0.000	0.000	0.000	0.000	0.000	0.000
112	A	718	GLY	0	0.034	0.000	59.741	0.000	0.000	0.000	0.000	0.000	0.000
113	A	719	LEU	0	-0.035	-0.006	62.882	0.000	0.000	0.000	0.000	0.000	0.000
114	A	720	SER	0	-0.034	-0.017	65.229	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	721	GLY	0	0.039	0.011	68.803	0.001	0.001	0.000	0.000	0.000	0.000
116	A	722	GLY	0	-0.036	-0.006	71.556	0.000	0.000	0.000	0.000	0.000	0.000
117	A	723	GLY	0	0.000	-0.002	74.953	0.000	0.000	0.000	0.000	0.000	0.000
118	A	724	GLY	0	0.005	0.008	77.343	0.000	0.000	0.000	0.000	0.000	0.000
119	A	725	ALA	0	-0.008	-0.011	78.183	0.000	0.000	0.000	0.000	0.000	0.000
120	A	726	PRO	0	0.027	-0.019	81.269	0.000	0.000	0.000	0.000	0.000	0.000
121	A	727	GLY	0	0.051	0.041	82.590	0.000	0.000	0.000	0.000	0.000	0.000
122	A	728	GLU	-1	-0.868	-0.929	77.341	0.005	0.005	0.000	0.000	0.000	0.000
123	A	729	LEU	0	-0.046	-0.021	73.940	0.000	0.000	0.000	0.000	0.000	0.000
124	A	730	THR	0	0.007	0.009	71.965	0.000	0.000	0.000	0.000	0.000	0.000
125	A	731	ILE	0	-0.031	-0.025	67.583	0.000	0.000	0.000	0.000	0.000	0.000
126	A	732	ASN	0	0.031	-0.003	66.888	0.001	0.001	0.000	0.000	0.000	0.000
127	A	733	TRP	0	-0.030	-0.019	60.573	0.000	0.000	0.000	0.000	0.000	0.000
128	A	734	THR	0	-0.011	-0.002	57.758	0.000	0.000	0.000	0.000	0.000	0.000
129	A	735	PRO	0	-0.013	0.001	57.221	0.000	0.000	0.000	0.000	0.000	0.000
130	A	736	MET	0	-0.004	0.004	52.649	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	737	SER	0	0.011	0.006	49.746	0.001	0.001	0.000	0.000	0.000	0.000
132	A	738	ARG	1	0.994	0.977	45.315	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	739	GLU	-1	-0.910	-0.961	45.365	0.005	0.005	0.000	0.000	0.000	0.000
134	A	740	TYR	0	0.007	0.008	46.172	0.000	0.000	0.000	0.000	0.000	0.000
135	A	741	GLN	0	-0.071	-0.030	48.810	0.002	0.002	0.000	0.000	0.000	0.000
136	A	742	ASN	0	-0.015	-0.018	46.012	0.001	0.001	0.000	0.000	0.000	0.000
137	A	743	GLY	0	0.046	-0.014	46.834	0.002	0.002	0.000	0.000	0.000	0.000
138	A	744	ASP	-1	-0.915	-0.956	47.910	0.019	0.019	0.000	0.000	0.000	0.000
139	A	745	GLY	0	-0.016	-0.027	50.185	0.000	0.000	0.000	0.000	0.000	0.000
140	A	746	PHE	0	0.017	0.002	52.416	0.000	0.000	0.000	0.000	0.000	0.000
141	A	747	GLY	0	0.014	0.013	54.504	0.000	0.000	0.000	0.000	0.000	0.000
142	A	748	TYR	0	-0.040	-0.029	57.334	0.000	0.000	0.000	0.000	0.000	0.000
143	A	749	LEU	0	-0.032	-0.026	60.434	0.000	0.000	0.000	0.000	0.000	0.000
144	A	750	LEU	0	0.002	0.005	62.882	0.000	0.000	0.000	0.000	0.000	0.000
145	A	751	SER	0	-0.007	-0.013	66.004	0.001	0.001	0.000	0.000	0.000	0.000
146	A	752	PHE	0	-0.013	-0.012	68.443	0.000	0.000	0.000	0.000	0.000	0.000
147	A	753	ARG	1	0.846	0.903	71.872	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	754	ARG	1	0.950	0.988	75.192	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	755	GLN	0	0.024	0.004	76.909	0.000	0.000	0.000	0.000	0.000	0.000
150	A	756	GLY	0	-0.006	0.013	78.024	0.000	0.000	0.000	0.000	0.000	0.000
151	A	757	SER	0	-0.085	-0.037	78.130	0.000	0.000	0.000	0.000	0.000	0.000
152	A	758	SER	0	0.033	-0.001	76.086	0.000	0.000	0.000	0.000	0.000	0.000
153	A	759	SER	0	-0.009	-0.004	74.539	0.000	0.000	0.000	0.000	0.000	0.000
154	A	760	TRP	0	-0.007	0.000	70.421	0.000	0.000	0.000	0.000	0.000	0.000
155	A	761	GLN	0	-0.011	0.011	72.721	0.000	0.000	0.000	0.000	0.000	0.000
156	A	762	THR	0	-0.024	-0.027	67.223	0.000	0.000	0.000	0.000	0.000	0.000
157	A	763	ALA	0	0.036	0.025	67.644	0.000	0.000	0.000	0.000	0.000	0.000
158	A	764	ARG	1	0.874	0.961	59.761	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	765	VAL	0	0.012	0.008	62.765	0.000	0.000	0.000	0.000	0.000	0.000
160	A	766	PRO	0	-0.014	-0.008	59.449	0.000	0.000	0.000	0.000	0.000	0.000
161	A	767	GLY	0	0.075	0.041	57.426	0.000	0.000	0.000	0.000	0.000	0.000
162	A	768	ALA	0	-0.027	-0.016	54.176	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	769	ASP	-1	-0.900	-0.939	56.247	0.008	0.008	0.000	0.000	0.000	0.000
164	A	770	THR	0	-0.018	-0.012	58.408	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	771	GLN	0	0.036	0.010	61.073	0.000	0.000	0.000	0.000	0.000	0.000
166	A	772	TYR	0	-0.039	-0.018	63.098	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	773	PHE	0	-0.016	-0.017	66.595	0.001	0.001	0.000	0.000	0.000	0.000
168	A	774	VAL	0	0.026	0.019	68.910	0.000	0.000	0.000	0.000	0.000	0.000
169	A	775	TYR	0	-0.012	0.009	72.695	0.000	0.000	0.000	0.000	0.000	0.000
170	A	776	SER	0	0.023	0.008	74.740	0.000	0.000	0.000	0.000	0.000	0.000
171	A	777	ASN	0	-0.006	-0.015	78.460	0.000	0.000	0.000	0.000	0.000	0.000
172	A	778	ASP	-1	-0.803	-0.895	81.197	0.005	0.005	0.000	0.000	0.000	0.000
173	A	779	SER	0	-0.102	-0.045	83.024	0.000	0.000	0.000	0.000	0.000	0.000
174	A	780	ILE	0	-0.087	-0.045	78.898	0.000	0.000	0.000	0.000	0.000	0.000
175	A	781	HIS	0	0.003	0.006	83.276	0.000	0.000	0.000	0.000	0.000	0.000
176	A	782	PRO	0	0.044	0.028	83.842	0.000	0.000	0.000	0.000	0.000	0.000
177	A	783	TYR	0	-0.010	-0.002	80.367	0.000	0.000	0.000	0.000	0.000	0.000
178	A	784	THR	0	-0.026	-0.032	80.710	0.000	0.000	0.000	0.000	0.000	0.000
179	A	785	PRO	0	0.003	0.018	78.559	0.000	0.000	0.000	0.000	0.000	0.000
180	A	786	PHE	0	0.010	-0.003	74.728	0.000	0.000	0.000	0.000	0.000	0.000
181	A	787	GLU	-1	-0.826	-0.900	72.268	0.004	0.004	0.000	0.000	0.000	0.000
182	A	788	VAL	0	0.017	-0.010	68.168	0.000	0.000	0.000	0.000	0.000	0.000
183	A	789	LYS	1	0.879	0.953	65.154	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	790	ILE	0	0.021	0.010	61.532	0.000	0.000	0.000	0.000	0.000	0.000
185	A	791	ARG	1	0.922	0.978	58.352	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	792	SER	0	0.044	0.029	55.188	0.000	0.000	0.000	0.000	0.000	0.000
187	A	793	TYR	0	-0.028	-0.005	55.332	0.000	0.000	0.000	0.000	0.000	0.000
188	A	794	ASN	0	0.011	-0.015	49.624	0.000	0.000	0.000	0.000	0.000	0.000
189	A	795	ARG	1	0.829	0.894	47.935	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	796	ARG	1	0.887	0.965	47.587	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	797	GLY	0	0.003	-0.008	51.444	0.000	0.000	0.000	0.000	0.000	0.000
192	A	798	ASP	-1	-0.873	-0.955	54.433	0.012	0.012	0.000	0.000	0.000	0.000
193	A	799	GLY	0	0.003	0.002	54.195	0.000	0.000	0.000	0.000	0.000	0.000
194	A	800	PRO	0	-0.016	-0.015	53.778	0.000	0.000	0.000	0.000	0.000	0.000
195	A	801	GLU	-1	-0.861	-0.951	56.764	0.007	0.007	0.000	0.000	0.000	0.000
196	A	802	SER	0	-0.012	-0.005	60.138	0.000	0.000	0.000	0.000	0.000	0.000
197	A	803	LEU	0	0.003	-0.002	61.607	0.000	0.000	0.000	0.000	0.000	0.000
198	A	804	THR	0	-0.016	-0.006	64.236	0.000	0.000	0.000	0.000	0.000	0.000
199	A	805	ALA	0	-0.006	0.006	67.706	0.000	0.000	0.000	0.000	0.000	0.000
200	A	806	ILE	0	-0.005	-0.003	69.649	0.000	0.000	0.000	0.000	0.000	0.000
201	A	807	VAL	0	-0.041	-0.015	70.973	0.000	0.000	0.000	0.000	0.000	0.000
202	A	808	TYR	0	-0.017	-0.010	74.149	0.000	0.000	0.000	0.000	0.000	0.000
203	A	809	SER	0	-0.023	-0.013	77.090	0.000	0.000	0.000	0.000	0.000	0.000
204	A	810	ALA	0	0.003	0.008	78.840	0.000	0.000	0.000	0.000	0.000	0.000
205	A	811	GLU	-1	-0.810	-0.914	80.375	0.002	0.002	0.000	0.000	0.000	0.000
206	A	812	GLU	-1	-0.936	-0.974	83.449	0.002	0.002	0.000	0.000	0.000	0.000
207	A	813	GLU	-1	-0.886	-0.920	85.211	0.002	0.002	0.000	0.000	0.000	0.000
208	A	814	PRO	0	-0.012	-0.010	85.407	0.000	0.000	0.000	0.000	0.000	0.000
209	A	815	LYS	1	0.893	0.935	88.727	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	816	VAL	0	-0.001	0.000	92.083	0.000	0.000	0.000	0.000	0.000	0.000
211	A	817	ALA	0	-0.020	0.003	92.380	0.000	0.000	0.000	0.000	0.000	0.000
212	A	818	PRO	0	-0.017	-0.017	91.416	0.000	0.000	0.000	0.000	0.000	0.000
213	A	819	ALA	0	0.033	0.027	94.502	0.000	0.000	0.000	0.000	0.000	0.000
214	A	820	LYS	1	0.950	0.981	97.209	0.001	0.001	0.000	0.000	0.000	0.000
215	A	821	VAL	0	0.029	0.013	92.854	0.000	0.000	0.000	0.000	0.000	0.000
216	A	822	TRP	0	-0.052	-0.030	95.143	0.000	0.000	0.000	0.000	0.000	0.000
217	A	823	ALA	0	0.034	0.018	92.705	0.000	0.000	0.000	0.000	0.000	0.000
218	A	824	LYS	1	0.945	0.967	93.145	0.003	0.003	0.000	0.000	0.000	0.000
219	A	825	GLY	0	0.013	0.019	91.604	0.000	0.000	0.000	0.000	0.000	0.000
220	A	826	SER	0	-0.045	-0.038	89.043	0.000	0.000	0.000	0.000	0.000	0.000
221	A	827	SER	0	0.068	0.010	87.523	0.000	0.000	0.000	0.000	0.000	0.000
222	A	828	SER	0	-0.015	0.009	87.606	0.000	0.000	0.000	0.000	0.000	0.000
223	A	829	SER	0	0.027	0.014	84.088	0.000	0.000	0.000	0.000	0.000	0.000
224	A	830	GLU	-1	-0.845	-0.900	83.654	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	831	MET	0	0.011	0.018	86.849	0.000	0.000	0.000	0.000	0.000	0.000
226	A	832	ASN	0	-0.017	0.000	87.893	0.000	0.000	0.000	0.000	0.000	0.000
227	A	833	VAL	0	0.004	-0.005	88.916	0.000	0.000	0.000	0.000	0.000	0.000
228	A	834	SER	0	0.017	0.000	90.281	0.000	0.000	0.000	0.000	0.000	0.000
229	A	835	TRP	0	-0.066	-0.019	87.007	0.000	0.000	0.000	0.000	0.000	0.000
230	A	836	GLU	-1	-0.896	-0.953	94.036	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	837	PRO	0	-0.019	-0.018	92.145	0.000	0.000	0.000	0.000	0.000	0.000
232	A	838	VAL	0	0.013	0.000	91.585	0.000	0.000	0.000	0.000	0.000	0.000
233	A	839	LEU	0	-0.026	-0.017	92.771	0.000	0.000	0.000	0.000	0.000	0.000
234	A	840	GLN	0	-0.027	-0.008	88.306	0.000	0.000	0.000	0.000	0.000	0.000
235	A	841	ASP	-1	-0.849	-0.908	92.812	0.001	0.001	0.000	0.000	0.000	0.000
236	A	842	MET	0	-0.006	-0.027	91.415	0.000	0.000	0.000	0.000	0.000	0.000
237	A	843	ASN	0	-0.032	-0.020	89.374	0.000	0.000	0.000	0.000	0.000	0.000
238	A	844	GLY	0	-0.012	0.013	88.373	0.000	0.000	0.000	0.000	0.000	0.000
239	A	845	ILE	0	-0.002	0.006	82.790	0.000	0.000	0.000	0.000	0.000	0.000
240	A	846	LEU	0	-0.025	-0.014	85.745	0.000	0.000	0.000	0.000	0.000	0.000
241	A	847	LEU	0	-0.019	-0.011	78.932	0.000	0.000	0.000	0.000	0.000	0.000
242	A	848	GLY	0	0.034	0.023	82.432	0.000	0.000	0.000	0.000	0.000	0.000
243	A	849	TYR	0	0.029	0.021	84.168	0.000	0.000	0.000	0.000	0.000	0.000
244	A	850	GLU	-1	-0.780	-0.890	81.507	0.000	0.000	0.000	0.000	0.000	0.000
245	A	851	ILE	0	0.000	-0.006	84.103	0.000	0.000	0.000	0.000	0.000	0.000
246	A	852	ARG	1	0.852	0.922	83.943	0.000	0.000	0.000	0.000	0.000	0.000
247	A	853	TYR	0	0.028	0.010	81.607	0.000	0.000	0.000	0.000	0.000	0.000
248	A	854	TRP	0	0.030	0.014	85.791	0.000	0.000	0.000	0.000	0.000	0.000
249	A	855	LYS	1	0.972	1.001	84.733	0.002	0.002	0.000	0.000	0.000	0.000
250	A	856	ALA	0	-0.011	-0.014	89.684	0.000	0.000	0.000	0.000	0.000	0.000
251	A	857	GLY	0	-0.013	-0.003	92.666	0.000	0.000	0.000	0.000	0.000	0.000
252	A	858	ASP	-1	-0.920	-0.949	86.804	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	859	LYS	1	0.889	0.925	87.336	0.000	0.000	0.000	0.000	0.000	0.000
254	A	860	GLU	-1	-0.860	-0.924	87.578	0.000	0.000	0.000	0.000	0.000	0.000
255	A	861	ALA	0	-0.040	-0.033	85.502	0.000	0.000	0.000	0.000	0.000	0.000
256	A	862	ALA	0	-0.056	-0.031	83.132	0.000	0.000	0.000	0.000	0.000	0.000
257	A	863	ALA	0	-0.045	-0.009	83.155	0.000	0.000	0.000	0.000	0.000	0.000
258	A	864	ASP	-1	-0.892	-0.920	80.182	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	865	ARG	1	0.901	0.922	79.946	0.000	0.000	0.000	0.000	0.000	0.000
260	A	866	VAL	0	0.013	0.017	79.423	0.000	0.000	0.000	0.000	0.000	0.000
261	A	867	ARG	1	0.839	0.917	78.464	0.000	0.000	0.000	0.000	0.000	0.000
262	A	868	THR	0	0.030	0.027	80.112	0.000	0.000	0.000	0.000	0.000	0.000
263	A	869	ALA	0	0.028	0.007	78.944	0.000	0.000	0.000	0.000	0.000	0.000
264	A	870	GLY	0	0.027	0.028	80.905	0.000	0.000	0.000	0.000	0.000	0.000
265	A	871	LEU	0	-0.021	-0.019	83.365	0.000	0.000	0.000	0.000	0.000	0.000
266	A	872	ASP	-1	-0.916	-0.941	84.325	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	873	SER	0	-0.022	-0.011	87.410	0.000	0.000	0.000	0.000	0.000	0.000
268	A	874	SER	0	-0.049	-0.037	88.529	0.000	0.000	0.000	0.000	0.000	0.000
269	A	875	ALA	0	0.024	0.008	84.725	0.000	0.000	0.000	0.000	0.000	0.000
270	A	876	ARG	1	0.875	0.927	81.678	0.005	0.005	0.000	0.000	0.000	0.000
271	A	877	VAL	0	0.009	0.011	83.523	0.000	0.000	0.000	0.000	0.000	0.000
272	A	878	THR	0	-0.011	-0.014	79.940	0.000	0.000	0.000	0.000	0.000	0.000
273	A	879	GLY	0	0.029	0.021	80.579	0.000	0.000	0.000	0.000	0.000	0.000
274	A	880	LEU	0	-0.062	-0.018	81.441	0.000	0.000	0.000	0.000	0.000	0.000
275	A	881	TYR	0	0.027	-0.005	81.459	0.000	0.000	0.000	0.000	0.000	0.000
276	A	882	PRO	0	0.065	0.041	85.909	0.000	0.000	0.000	0.000	0.000	0.000
277	A	883	ASN	0	-0.081	-0.028	89.158	0.000	0.000	0.000	0.000	0.000	0.000
278	A	884	THR	0	0.006	-0.004	89.355	0.000	0.000	0.000	0.000	0.000	0.000
279	A	885	LYS	1	0.922	0.970	92.069	0.002	0.002	0.000	0.000	0.000	0.000
280	A	886	TYR	0	0.038	0.005	85.958	0.000	0.000	0.000	0.000	0.000	0.000
281	A	887	HIS	0	0.019	0.012	91.321	0.000	0.000	0.000	0.000	0.000	0.000
282	A	888	VAL	0	0.007	-0.008	89.222	0.000	0.000	0.000	0.000	0.000	0.000
283	A	889	THR	0	-0.004	0.000	89.597	0.000	0.000	0.000	0.000	0.000	0.000
284	A	890	VAL	0	0.026	0.007	88.386	0.000	0.000	0.000	0.000	0.000	0.000
285	A	891	ARG	1	0.927	0.980	85.855	0.000	0.000	0.000	0.000	0.000	0.000
286	A	892	ALA	0	0.083	0.048	87.076	0.000	0.000	0.000	0.000	0.000	0.000
287	A	893	TYR	0	-0.094	-0.076	79.599	0.000	0.000	0.000	0.000	0.000	0.000
288	A	894	ASN	0	0.023	-0.016	81.926	0.000	0.000	0.000	0.000	0.000	0.000
289	A	895	ARG	1	0.895	0.944	72.809	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	896	ALA	0	0.014	0.029	78.725	0.000	0.000	0.000	0.000	0.000	0.000
291	A	897	GLY	0	0.002	0.014	81.333	0.000	0.000	0.000	0.000	0.000	0.000
292	A	898	THR	0	-0.086	-0.058	82.273	0.000	0.000	0.000	0.000	0.000	0.000
293	A	899	GLY	0	0.057	0.043	85.105	0.000	0.000	0.000	0.000	0.000	0.000
294	A	900	PRO	0	-0.032	-0.023	88.815	0.000	0.000	0.000	0.000	0.000	0.000
295	A	901	ALA	0	-0.059	-0.041	90.860	0.000	0.000	0.000	0.000	0.000	0.000
296	A	902	SER	0	0.051	0.031	91.927	0.000	0.000	0.000	0.000	0.000	0.000
297	A	903	PRO	0	0.000	0.003	94.516	0.000	0.000	0.000	0.000	0.000	0.000
298	A	904	SER	0	-0.014	-0.003	94.623	0.000	0.000	0.000	0.000	0.000	0.000
299	A	905	ALA	0	-0.036	-0.006	94.597	0.000	0.000	0.000	0.000	0.000	0.000
300	A	906	ASP	-1	-0.931	-0.975	94.714	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	907	ALA	0	-0.007	0.002	92.971	0.000	0.000	0.000	0.000	0.000	0.000
302	A	908	MET	0	-0.030	-0.025	93.894	0.000	0.000	0.000	0.000	0.000	0.000
303	A	909	THR	0	-0.035	-0.018	88.714	0.000	0.000	0.000	0.000	0.000	0.000
304	A	910	MET	0	-0.024	-0.021	91.978	0.000	0.000	0.000	0.000	0.000	0.000
305	A	911	LYS	1	0.994	1.002	91.586	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:607:GLY)