FMO DATABASE

FMODB ID: L7Z69

Calculation Name: 5E4S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4S

Chain ID: A

ChEMBL ID:

UniProt ID: Q69Z26

Base Structure: X-ray

Registration Date: 2023-09-26

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3440143.44943
FMO2-HF: Nuclear repulsion	3325615.821693
FMO2-HF: Total energy	-114527.627737
FMO2-MP2: Total energy	-114868.387213

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:PRO)

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

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.
-10.407	-3.682	6.417	-4.554	-8.588	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.023

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	GLY	0	0.016	-0.005	3.813	-1.271	0.173	-0.016	-0.664	-0.764	0.002
4	A	599	PRO	0	-0.041	-0.011	6.317	0.293	0.293	0.000	0.000	0.000	0.000
5	A	600	PRO	0	-0.021	0.001	8.980	0.091	0.091	0.000	0.000	0.000	0.000
6	A	601	GLU	-1	-0.951	-0.993	11.871	-0.617	-0.617	0.000	0.000	0.000	0.000
7	A	602	ALA	0	-0.081	-0.052	15.233	0.055	0.055	0.000	0.000	0.000	0.000
8	A	603	VAL	0	0.022	0.016	16.319	0.029	0.029	0.000	0.000	0.000	0.000
9	A	604	THR	0	-0.023	-0.006	19.145	0.005	0.005	0.000	0.000	0.000	0.000
10	A	605	ILE	0	-0.034	-0.026	22.783	0.005	0.005	0.000	0.000	0.000	0.000
11	A	606	ASP	-1	-0.853	-0.873	25.216	-0.135	-0.135	0.000	0.000	0.000	0.000
12	A	607	GLU	-1	-0.964	-0.985	27.562	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	608	ILE	0	-0.066	-0.049	27.842	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	609	THR	0	0.061	0.051	30.416	0.002	0.002	0.000	0.000	0.000	0.000
15	A	610	ASP	-1	-0.840	-0.934	32.432	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	611	THR	0	-0.026	-0.007	30.778	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	612	THR	0	-0.039	-0.024	28.034	0.001	0.001	0.000	0.000	0.000	0.000
18	A	613	ALA	0	0.021	0.006	25.174	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	614	GLN	0	0.034	0.064	24.621	0.013	0.013	0.000	0.000	0.000	0.000
20	A	615	LEU	0	0.006	-0.006	19.362	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	616	SER	0	-0.028	-0.048	20.854	0.020	0.020	0.000	0.000	0.000	0.000
22	A	617	TRP	0	-0.047	-0.012	14.436	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	618	ARG	1	0.941	0.964	16.797	0.314	0.314	0.000	0.000	0.000	0.000
24	A	619	PRO	0	0.011	0.018	12.814	-0.055	-0.055	0.000	0.000	0.000	0.000
25	A	620	GLY	0	0.069	0.046	10.481	0.032	0.032	0.000	0.000	0.000	0.000
26	A	621	PRO	0	-0.038	-0.022	8.147	0.092	0.092	0.000	0.000	0.000	0.000
27	A	622	ASP	-1	-0.839	-0.916	6.702	-1.039	-1.039	0.000	0.000	0.000	0.000
28	A	623	ASN	0	-0.073	-0.053	3.264	0.918	2.076	0.010	-0.488	-0.681	0.000
29	A	624	HIS	0	-0.017	-0.010	4.593	0.625	0.696	-0.001	-0.008	-0.062	0.000
30	A	625	SER	0	-0.054	-0.023	4.309	1.664	1.810	-0.001	-0.022	-0.124	0.000
31	A	626	PRO	0	-0.005	0.007	6.668	-0.420	-0.420	0.000	0.000	0.000	0.000
32	A	627	ILE	0	0.073	0.031	6.836	0.291	0.291	0.000	0.000	0.000	0.000
33	A	628	THR	0	-0.117	-0.064	8.276	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	629	MET	0	-0.003	0.002	9.436	0.001	0.001	0.000	0.000	0.000	0.000
35	A	630	TYR	0	0.032	0.021	9.745	-0.154	-0.154	0.000	0.000	0.000	0.000
36	A	631	VAL	0	0.000	0.009	10.582	0.057	0.057	0.000	0.000	0.000	0.000
37	A	632	ILE	0	0.061	0.018	13.065	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	633	GLN	0	-0.002	-0.002	13.484	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	634	ALA	0	0.044	0.018	16.751	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	635	ARG	1	0.828	0.922	20.117	0.230	0.230	0.000	0.000	0.000	0.000
41	A	636	THR	0	0.033	0.014	21.793	0.005	0.005	0.000	0.000	0.000	0.000
42	A	637	PRO	0	-0.039	-0.035	25.307	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	638	PHE	0	0.012	0.016	27.995	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	639	SER	0	-0.022	0.020	22.584	0.005	0.005	0.000	0.000	0.000	0.000
45	A	640	VAL	0	0.008	0.003	22.381	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	641	GLY	0	-0.016	-0.005	19.962	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	642	TRP	0	-0.029	-0.021	16.073	0.003	0.003	0.000	0.000	0.000	0.000
48	A	643	GLN	0	0.011	0.002	17.457	0.007	0.007	0.000	0.000	0.000	0.000
49	A	644	ALA	0	-0.003	-0.001	16.112	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	645	VAL	0	0.012	0.012	17.521	0.007	0.007	0.000	0.000	0.000	0.000
51	A	646	ASN	0	-0.003	0.003	19.591	0.004	0.004	0.000	0.000	0.000	0.000
52	A	647	THR	0	-0.006	-0.018	19.206	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	648	VAL	0	-0.029	0.015	22.077	0.018	0.018	0.000	0.000	0.000	0.000
54	A	649	PRO	0	0.017	-0.016	20.095	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	650	ASP	-1	-0.892	-0.950	20.667	0.067	0.067	0.000	0.000	0.000	0.000
56	A	651	LEU	0	-0.046	-0.015	15.116	0.009	0.009	0.000	0.000	0.000	0.000
57	A	652	VAL	0	0.003	0.009	15.545	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	653	ASP	-1	-0.789	-0.875	14.368	0.087	0.087	0.000	0.000	0.000	0.000
59	A	654	GLY	0	0.007	-0.018	12.421	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	655	LYS	1	0.860	0.914	13.093	-0.160	-0.160	0.000	0.000	0.000	0.000
61	A	656	THR	0	-0.032	-0.012	16.513	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	657	PHE	0	-0.025	-0.022	14.122	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	658	THR	0	-0.011	-0.028	18.071	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	659	ALA	0	0.002	-0.008	19.950	0.019	0.019	0.000	0.000	0.000	0.000
65	A	660	THR	0	0.003	0.000	21.831	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	661	VAL	0	-0.027	-0.015	21.077	0.008	0.008	0.000	0.000	0.000	0.000
67	A	662	VAL	0	-0.001	-0.020	23.799	0.002	0.002	0.000	0.000	0.000	0.000
68	A	663	GLY	0	-0.008	-0.003	25.514	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	664	LEU	0	-0.073	-0.021	24.441	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	665	ASN	0	0.050	0.007	28.030	0.013	0.013	0.000	0.000	0.000	0.000
71	A	666	PRO	0	0.055	0.058	30.803	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	667	TRP	0	-0.034	-0.009	33.768	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	668	VAL	0	-0.011	-0.003	28.520	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	669	GLU	-1	-0.994	-1.000	28.133	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	670	TYR	0	0.046	0.018	23.996	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	671	GLU	-1	-0.880	-0.950	21.293	-0.231	-0.231	0.000	0.000	0.000	0.000
77	A	672	PHE	0	0.042	0.012	19.328	0.010	0.010	0.000	0.000	0.000	0.000
78	A	673	ARG	1	0.877	0.948	13.484	0.395	0.395	0.000	0.000	0.000	0.000
79	A	674	THR	0	0.013	0.010	13.455	0.021	0.021	0.000	0.000	0.000	0.000
80	A	675	VAL	0	0.020	0.006	7.122	-0.101	-0.101	0.000	0.000	0.000	0.000
81	A	676	ALA	0	0.039	0.027	7.383	0.169	0.169	0.000	0.000	0.000	0.000
82	A	677	ALA	0	0.000	-0.014	5.292	-0.288	-0.288	0.000	0.000	0.000	0.000
83	A	678	ASN	0	0.010	0.008	2.611	-3.319	-2.182	0.792	-0.650	-1.278	-0.003
84	A	679	VAL	0	0.014	-0.014	4.650	-0.159	-0.090	-0.001	-0.005	-0.063	0.000
85	A	680	ILE	0	-0.056	-0.010	2.028	-1.687	-2.187	5.269	-1.254	-3.515	0.003
86	A	681	GLY	0	0.049	0.007	2.952	-2.210	-1.345	0.066	-0.350	-0.580	-0.002
87	A	682	ILE	0	-0.024	-0.014	3.783	-0.580	0.030	0.015	-0.214	-0.411	-0.001
88	A	683	GLY	0	0.030	0.019	2.962	-2.522	-0.974	0.284	-0.906	-0.925	-0.010
89	A	684	GLU	-1	-0.946	-0.972	3.969	-0.978	-0.801	0.000	0.007	-0.185	0.000
90	A	685	PRO	0	-0.045	-0.035	6.645	0.140	0.140	0.000	0.000	0.000	0.000
91	A	686	SER	0	0.015	0.020	10.159	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	687	ARG	1	0.914	0.941	12.685	0.462	0.462	0.000	0.000	0.000	0.000
93	A	688	PRO	0	-0.018	-0.001	15.740	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	689	SER	0	0.020	0.014	18.477	0.000	0.000	0.000	0.000	0.000	0.000
95	A	690	GLU	-1	-0.986	-0.989	21.301	-0.172	-0.172	0.000	0.000	0.000	0.000
96	A	691	LYS	1	0.924	0.969	24.669	0.172	0.172	0.000	0.000	0.000	0.000
97	A	692	ARG	1	0.996	0.993	26.620	0.113	0.113	0.000	0.000	0.000	0.000
98	A	693	ARG	1	0.880	0.956	28.654	0.084	0.084	0.000	0.000	0.000	0.000
99	A	694	THR	0	0.003	-0.003	29.386	0.000	0.000	0.000	0.000	0.000	0.000
100	A	695	GLU	-1	-0.966	-0.997	31.976	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	696	GLU	-1	-0.909	-0.972	35.475	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	697	ALA	0	0.016	0.002	37.526	0.002	0.002	0.000	0.000	0.000	0.000
103	A	698	LEU	0	-0.020	0.012	39.254	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	699	PRO	0	0.002	0.026	39.681	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	700	GLU	-1	-0.917	-0.977	37.092	-0.020	-0.020	0.000	0.000	0.000	0.000
106	A	701	VAL	0	-0.007	0.004	35.727	0.003	0.003	0.000	0.000	0.000	0.000
107	A	702	THR	0	-0.043	-0.017	39.117	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	703	PRO	0	0.020	0.004	40.780	0.000	0.000	0.000	0.000	0.000	0.000
109	A	704	ALA	0	0.006	0.010	39.519	0.003	0.003	0.000	0.000	0.000	0.000
110	A	705	ASN	0	-0.083	-0.085	40.947	0.001	0.001	0.000	0.000	0.000	0.000
111	A	706	VAL	0	-0.001	0.009	44.255	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	707	SER	0	0.008	-0.009	47.337	0.002	0.002	0.000	0.000	0.000	0.000
113	A	708	GLY	0	0.018	0.001	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	709	GLY	0	-0.023	0.006	52.957	0.001	0.001	0.000	0.000	0.000	0.000
115	A	710	GLY	0	-0.044	-0.018	56.118	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	711	GLY	0	0.031	0.007	58.594	0.000	0.000	0.000	0.000	0.000	0.000
117	A	712	SER	0	0.004	-0.002	60.162	0.001	0.001	0.000	0.000	0.000	0.000
118	A	713	LYS	1	1.009	0.979	63.741	0.008	0.008	0.000	0.000	0.000	0.000
119	A	714	SER	0	-0.039	-0.022	66.162	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	715	GLU	-1	-0.848	-0.906	60.996	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	716	LEU	0	0.027	0.017	58.029	0.001	0.001	0.000	0.000	0.000	0.000
122	A	717	VAL	0	-0.039	-0.008	54.354	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	718	ILE	0	0.033	0.016	51.566	0.001	0.001	0.000	0.000	0.000	0.000
124	A	719	THR	0	0.000	-0.019	48.740	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	720	TRP	0	-0.058	-0.014	44.691	0.003	0.003	0.000	0.000	0.000	0.000
126	A	721	GLU	-1	-0.840	-0.893	39.723	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	722	THR	0	-0.041	-0.018	40.075	0.001	0.001	0.000	0.000	0.000	0.000
128	A	723	VAL	0	-0.007	-0.008	38.015	0.000	0.000	0.000	0.000	0.000	0.000
129	A	724	PRO	0	0.027	0.010	33.994	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	725	GLU	-1	-0.848	-0.941	34.534	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	726	GLU	-1	-0.962	-0.984	29.823	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	727	LEU	0	-0.017	-0.012	32.296	0.002	0.002	0.000	0.000	0.000	0.000
133	A	728	GLN	0	-0.039	-0.014	35.024	0.003	0.003	0.000	0.000	0.000	0.000
134	A	729	ASN	0	0.009	-0.006	35.562	0.000	0.000	0.000	0.000	0.000	0.000
135	A	730	GLY	0	0.048	0.005	37.123	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	731	ARG	1	0.855	0.946	39.476	0.058	0.058	0.000	0.000	0.000	0.000
137	A	732	GLY	0	0.014	-0.004	41.945	0.002	0.002	0.000	0.000	0.000	0.000
138	A	733	PHE	0	0.030	0.019	41.169	0.002	0.002	0.000	0.000	0.000	0.000
139	A	734	GLY	0	0.029	0.018	43.926	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	735	TYR	0	-0.031	-0.010	42.806	0.002	0.002	0.000	0.000	0.000	0.000
141	A	736	VAL	0	0.020	0.011	48.028	0.000	0.000	0.000	0.000	0.000	0.000
142	A	737	VAL	0	-0.009	-0.011	50.819	0.001	0.001	0.000	0.000	0.000	0.000
143	A	738	ALA	0	0.022	0.009	52.700	0.000	0.000	0.000	0.000	0.000	0.000
144	A	739	PHE	0	-0.026	-0.018	54.618	0.001	0.001	0.000	0.000	0.000	0.000
145	A	740	ARG	1	0.854	0.925	57.315	0.004	0.004	0.000	0.000	0.000	0.000
146	A	741	PRO	0	-0.036	-0.005	60.199	0.001	0.001	0.000	0.000	0.000	0.000
147	A	742	HIS	0	-0.025	-0.017	59.961	0.001	0.001	0.000	0.000	0.000	0.000
148	A	743	GLY	0	0.033	0.021	62.041	0.000	0.000	0.000	0.000	0.000	0.000
149	A	744	LYS	1	0.872	0.938	63.485	0.004	0.004	0.000	0.000	0.000	0.000
150	A	745	MET	0	0.044	0.011	61.975	0.000	0.000	0.000	0.000	0.000	0.000
151	A	746	ILE	0	0.001	0.003	61.693	0.000	0.000	0.000	0.000	0.000	0.000
152	A	747	TRP	0	-0.007	-0.001	55.152	0.000	0.000	0.000	0.000	0.000	0.000
153	A	748	MET	0	-0.036	-0.010	59.713	0.000	0.000	0.000	0.000	0.000	0.000
154	A	749	LEU	0	0.005	-0.004	54.960	0.000	0.000	0.000	0.000	0.000	0.000
155	A	750	THR	0	-0.002	-0.004	55.277	0.000	0.000	0.000	0.000	0.000	0.000
156	A	751	VAL	0	0.022	0.029	51.748	0.000	0.000	0.000	0.000	0.000	0.000
157	A	752	LEU	0	-0.053	-0.032	50.070	0.000	0.000	0.000	0.000	0.000	0.000
158	A	753	ALA	0	0.018	-0.002	49.330	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	754	SER	0	-0.017	0.005	47.408	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	755	ALA	0	0.129	0.057	42.140	0.002	0.002	0.000	0.000	0.000	0.000
161	A	756	ASP	-1	-0.909	-0.946	42.137	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	757	ALA	0	-0.081	-0.032	44.340	0.002	0.002	0.000	0.000	0.000	0.000
163	A	758	SER	0	0.048	0.021	45.243	0.001	0.001	0.000	0.000	0.000	0.000
164	A	759	ARG	1	0.927	0.946	47.036	0.021	0.021	0.000	0.000	0.000	0.000
165	A	760	TYR	0	0.019	0.025	50.687	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	761	VAL	0	-0.028	-0.012	53.921	0.001	0.001	0.000	0.000	0.000	0.000
167	A	762	PHE	0	0.015	0.024	57.455	0.000	0.000	0.000	0.000	0.000	0.000
168	A	763	ARG	1	0.919	0.937	60.277	0.015	0.015	0.000	0.000	0.000	0.000
169	A	764	ASN	0	0.015	-0.002	63.785	0.000	0.000	0.000	0.000	0.000	0.000
170	A	765	GLU	-1	-0.890	-0.936	67.006	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	766	SER	0	-0.054	-0.028	67.267	0.001	0.001	0.000	0.000	0.000	0.000
172	A	767	VAL	0	-0.045	-0.019	63.999	0.001	0.001	0.000	0.000	0.000	0.000
173	A	768	ARG	1	0.949	0.981	66.873	0.005	0.005	0.000	0.000	0.000	0.000
174	A	769	PRO	0	-0.009	0.004	66.224	0.000	0.000	0.000	0.000	0.000	0.000
175	A	770	PHE	0	-0.007	-0.009	60.529	0.001	0.001	0.000	0.000	0.000	0.000
176	A	771	SER	0	-0.020	-0.025	63.845	0.001	0.001	0.000	0.000	0.000	0.000
177	A	772	PRO	0	0.011	0.023	60.410	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	773	PHE	0	0.010	-0.019	58.749	0.000	0.000	0.000	0.000	0.000	0.000
179	A	774	GLU	-1	-0.821	-0.910	56.227	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	775	VAL	0	0.009	-0.010	51.852	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	776	LYS	1	0.932	0.982	50.110	0.009	0.009	0.000	0.000	0.000	0.000
182	A	777	VAL	0	0.014	-0.011	47.175	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	778	GLY	0	0.026	0.015	46.926	0.001	0.001	0.000	0.000	0.000	0.000
184	A	779	VAL	0	0.001	0.003	42.287	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	780	PHE	0	0.009	0.014	45.497	0.001	0.001	0.000	0.000	0.000	0.000
186	A	781	ASN	0	0.015	0.000	40.772	0.000	0.000	0.000	0.000	0.000	0.000
187	A	782	ASN	0	-0.003	-0.014	44.397	0.003	0.003	0.000	0.000	0.000	0.000
188	A	783	LYS	1	0.871	0.961	41.334	0.041	0.041	0.000	0.000	0.000	0.000
189	A	784	GLY	0	0.000	-0.013	44.710	0.002	0.002	0.000	0.000	0.000	0.000
190	A	785	GLU	-1	-0.949	-0.984	46.103	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	786	GLY	0	0.034	0.023	44.374	0.000	0.000	0.000	0.000	0.000	0.000
192	A	787	PRO	0	-0.038	-0.010	42.486	0.002	0.002	0.000	0.000	0.000	0.000
193	A	788	PHE	0	-0.024	-0.033	45.735	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	789	SER	0	0.034	0.035	45.277	0.001	0.001	0.000	0.000	0.000	0.000
195	A	790	PRO	0	0.007	-0.008	44.737	0.001	0.001	0.000	0.000	0.000	0.000
196	A	791	THR	0	-0.037	-0.020	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	792	THR	0	0.007	0.016	49.915	0.002	0.002	0.000	0.000	0.000	0.000
198	A	793	LEU	0	-0.013	-0.019	51.955	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	794	VAL	0	-0.002	0.018	53.343	0.000	0.000	0.000	0.000	0.000	0.000
200	A	795	TYR	0	-0.024	-0.017	55.945	0.000	0.000	0.000	0.000	0.000	0.000
201	A	796	SER	0	-0.045	-0.025	58.864	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	797	ALA	0	0.005	0.017	61.186	0.001	0.001	0.000	0.000	0.000	0.000
203	A	798	GLU	-1	-0.806	-0.876	62.426	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	799	GLU	-1	-0.978	-0.990	64.703	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	800	GLU	-1	-0.947	-0.952	67.555	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	801	PRO	0	-0.038	-0.030	67.488	0.001	0.001	0.000	0.000	0.000	0.000
207	A	802	THR	0	0.080	0.039	70.620	0.000	0.000	0.000	0.000	0.000	0.000
208	A	803	LYS	1	0.875	0.928	74.042	0.004	0.004	0.000	0.000	0.000	0.000
209	A	804	PRO	0	0.008	0.020	74.231	0.000	0.000	0.000	0.000	0.000	0.000
210	A	805	PRO	0	0.015	-0.002	72.544	0.001	0.001	0.000	0.000	0.000	0.000
211	A	806	ALA	0	0.004	0.011	75.180	0.000	0.000	0.000	0.000	0.000	0.000
212	A	807	SER	0	-0.017	-0.027	77.396	0.000	0.000	0.000	0.000	0.000	0.000
213	A	808	ILE	0	-0.003	0.010	75.798	0.000	0.000	0.000	0.000	0.000	0.000
214	A	809	PHE	0	-0.015	0.000	77.298	0.000	0.000	0.000	0.000	0.000	0.000
215	A	810	ALA	0	0.025	0.010	75.917	0.000	0.000	0.000	0.000	0.000	0.000
216	A	811	ARG	1	0.972	0.988	75.968	0.003	0.003	0.000	0.000	0.000	0.000
217	A	812	SER	0	-0.003	-0.001	75.423	0.000	0.000	0.000	0.000	0.000	0.000
218	A	813	LEU	0	-0.027	-0.010	70.901	0.000	0.000	0.000	0.000	0.000	0.000
219	A	814	SER	0	0.061	0.024	71.011	0.000	0.000	0.000	0.000	0.000	0.000
220	A	815	ALA	0	-0.012	-0.022	73.931	0.000	0.000	0.000	0.000	0.000	0.000
221	A	816	THR	0	-0.010	-0.005	69.108	0.000	0.000	0.000	0.000	0.000	0.000
222	A	817	ASP	-1	-0.835	-0.911	68.210	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	818	ILE	0	-0.020	-0.015	70.896	0.001	0.001	0.000	0.000	0.000	0.000
224	A	819	GLU	-1	-0.944	-0.976	70.432	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	820	VAL	0	-0.027	-0.018	71.515	0.000	0.000	0.000	0.000	0.000	0.000
226	A	821	PHE	0	0.035	0.013	71.781	0.000	0.000	0.000	0.000	0.000	0.000
227	A	822	TRP	0	0.016	0.003	68.441	0.000	0.000	0.000	0.000	0.000	0.000
228	A	823	ALA	0	0.037	0.056	73.892	0.000	0.000	0.000	0.000	0.000	0.000
229	A	824	SER	0	0.004	-0.002	71.195	0.000	0.000	0.000	0.000	0.000	0.000
230	A	825	PRO	0	0.012	0.014	72.145	0.000	0.000	0.000	0.000	0.000	0.000
231	A	826	ILE	0	0.024	0.017	74.538	0.000	0.000	0.000	0.000	0.000	0.000
232	A	827	GLY	0	0.058	0.023	76.291	0.000	0.000	0.000	0.000	0.000	0.000
233	A	828	LYS	1	0.879	0.942	75.479	0.001	0.001	0.000	0.000	0.000	0.000
234	A	829	ASN	0	0.110	0.044	73.077	0.000	0.000	0.000	0.000	0.000	0.000
235	A	830	ARG	1	0.832	0.903	69.927	0.002	0.002	0.000	0.000	0.000	0.000
236	A	831	GLY	0	0.064	0.046	69.810	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	832	ARG	1	0.907	0.956	59.170	0.005	0.005	0.000	0.000	0.000	0.000
238	A	833	ILE	0	-0.012	-0.014	66.185	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	834	GLN	0	-0.003	-0.006	59.966	0.001	0.001	0.000	0.000	0.000	0.000
240	A	835	GLY	0	0.051	0.032	62.089	0.000	0.000	0.000	0.000	0.000	0.000
241	A	836	TYR	0	0.002	-0.015	64.318	0.000	0.000	0.000	0.000	0.000	0.000
242	A	837	GLU	-1	-0.862	-0.958	65.778	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	838	VAL	0	-0.012	0.002	67.407	0.000	0.000	0.000	0.000	0.000	0.000
244	A	839	LYS	1	0.918	0.965	68.714	0.009	0.009	0.000	0.000	0.000	0.000
245	A	840	TYR	0	0.017	-0.009	66.758	0.000	0.000	0.000	0.000	0.000	0.000
246	A	841	TRP	0	0.032	0.010	72.136	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	842	ARG	1	0.884	0.937	74.643	0.011	0.011	0.000	0.000	0.000	0.000
248	A	843	HIS	0	-0.013	-0.013	76.815	0.000	0.000	0.000	0.000	0.000	0.000
249	A	844	ASP	-1	-0.856	-0.912	78.520	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	845	ASP	-1	-0.923	-0.954	74.988	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	846	LYS	1	0.919	0.957	75.798	0.014	0.014	0.000	0.000	0.000	0.000
252	A	847	GLU	-1	-0.887	-0.950	76.087	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	848	GLU	-1	-0.954	-0.992	73.924	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	849	ASN	0	-0.026	-0.017	71.860	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	850	ALA	0	-0.064	-0.017	71.049	0.000	0.000	0.000	0.000	0.000	0.000
256	A	851	LYS	1	0.962	0.992	66.810	0.012	0.012	0.000	0.000	0.000	0.000
257	A	852	LYS	1	0.931	0.960	65.705	0.013	0.013	0.000	0.000	0.000	0.000
258	A	853	ILE	0	-0.009	0.011	63.774	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	854	ARG	1	0.900	0.946	61.612	0.011	0.011	0.000	0.000	0.000	0.000
260	A	855	THR	0	-0.014	0.015	62.295	0.000	0.000	0.000	0.000	0.000	0.000
261	A	856	VAL	0	0.027	0.023	57.266	0.000	0.000	0.000	0.000	0.000	0.000
262	A	857	GLY	0	0.037	0.033	60.519	0.001	0.001	0.000	0.000	0.000	0.000
263	A	858	ASN	0	-0.004	-0.031	61.679	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	859	GLN	0	-0.052	0.008	62.472	0.000	0.000	0.000	0.000	0.000	0.000
265	A	860	THR	0	-0.009	-0.037	66.147	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	861	SER	0	0.016	0.002	68.447	0.000	0.000	0.000	0.000	0.000	0.000
267	A	862	THR	0	-0.010	-0.009	66.013	0.000	0.000	0.000	0.000	0.000	0.000
268	A	863	LYS	1	0.981	0.989	66.281	0.004	0.004	0.000	0.000	0.000	0.000
269	A	864	ILE	0	-0.035	0.005	66.442	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	865	THR	0	0.071	0.028	64.107	0.000	0.000	0.000	0.000	0.000	0.000
271	A	866	ASN	0	-0.035	-0.016	63.144	0.000	0.000	0.000	0.000	0.000	0.000
272	A	867	LEU	0	-0.051	-0.007	67.550	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	868	LYS	1	0.943	0.956	70.556	0.012	0.012	0.000	0.000	0.000	0.000
274	A	869	GLY	0	0.076	-0.003	73.993	0.000	0.000	0.000	0.000	0.000	0.000
275	A	870	SER	0	-0.047	-0.025	76.465	0.000	0.000	0.000	0.000	0.000	0.000
276	A	871	ALA	0	0.039	0.027	77.527	0.000	0.000	0.000	0.000	0.000	0.000
277	A	872	LEU	0	-0.003	0.011	79.118	0.000	0.000	0.000	0.000	0.000	0.000
278	A	873	TYR	0	0.026	0.007	73.222	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	874	HIS	0	-0.009	-0.005	77.413	0.000	0.000	0.000	0.000	0.000	0.000
280	A	875	LEU	0	-0.003	-0.016	72.892	0.000	0.000	0.000	0.000	0.000	0.000
281	A	876	SER	0	0.008	0.014	74.253	0.000	0.000	0.000	0.000	0.000	0.000
282	A	877	VAL	0	0.011	0.013	70.557	0.000	0.000	0.000	0.000	0.000	0.000
283	A	878	LYS	1	0.961	0.996	70.083	0.009	0.009	0.000	0.000	0.000	0.000
284	A	879	ALA	0	0.039	0.026	68.819	0.000	0.000	0.000	0.000	0.000	0.000
285	A	880	TYR	0	-0.039	-0.049	61.114	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	881	ASN	0	-0.030	-0.041	63.179	0.000	0.000	0.000	0.000	0.000	0.000
287	A	882	SER	0	-0.057	-0.062	59.604	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	883	ALA	0	0.018	0.031	61.198	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	884	GLY	0	0.014	0.011	64.012	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	885	THR	0	-0.082	-0.060	65.831	0.000	0.000	0.000	0.000	0.000	0.000
291	A	886	GLY	0	0.071	0.054	68.508	0.000	0.000	0.000	0.000	0.000	0.000
292	A	887	PRO	0	-0.034	-0.029	71.887	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	888	SER	0	-0.042	-0.025	74.381	0.000	0.000	0.000	0.000	0.000	0.000
294	A	889	SER	0	-0.022	-0.010	75.626	0.000	0.000	0.000	0.000	0.000	0.000
295	A	890	ALA	0	0.023	0.010	77.591	0.000	0.000	0.000	0.000	0.000	0.000
296	A	891	THR	0	0.041	0.007	79.026	0.000	0.000	0.000	0.000	0.000	0.000
297	A	892	VAL	0	-0.033	0.001	78.685	0.000	0.000	0.000	0.000	0.000	0.000
298	A	893	ASN	0	0.005	0.006	79.480	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	894	VAL	0	0.015	0.012	76.956	0.000	0.000	0.000	0.000	0.000	0.000
300	A	895	THR	0	0.032	0.006	79.300	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	896	THR	0	-0.058	-0.019	75.128	0.001	0.001	0.000	0.000	0.000	0.000
302	A	897	ARG	1	0.872	0.946	77.137	0.005	0.005	0.000	0.000	0.000	0.000
303	A	898	LYS	1	0.982	1.032	76.906	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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