FMO DATABASE

FMODB ID: ZN6NN

Calculation Name: 4Q20-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q20

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RQQ9

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	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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2568994.573107
FMO2-HF: Nuclear repulsion	2481691.626434
FMO2-HF: Total energy	-87302.946673
FMO2-MP2: Total energy	-87560.132107

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:526:ALA)

Summations of interaction energy for fragment #1(A:526:ALA)

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.
-34.547	-36.02	17.348	-8.112	-7.763	0.014

Interaction energy analysis for fragmet #1(A:526:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.029

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	528	ALA	0	0.037	0.019	3.496	-0.231	1.223	-0.003	-0.654	-0.797	0.000
4	A	529	ASP	-1	-0.837	-0.921	2.447	-10.494	-8.035	1.969	-2.024	-2.404	-0.026
5	A	530	ARG	1	0.903	0.928	2.016	-25.240	-30.626	15.382	-5.434	-4.562	0.040
6	A	531	SER	0	-0.015	0.002	5.597	0.584	0.584	0.000	0.000	0.000	0.000
7	A	532	ALA	0	0.032	0.012	8.117	0.300	0.300	0.000	0.000	0.000	0.000
8	A	533	ALA	0	0.009	0.007	8.076	0.247	0.247	0.000	0.000	0.000	0.000
9	A	534	LEU	0	-0.024	-0.014	9.620	0.190	0.190	0.000	0.000	0.000	0.000
10	A	535	ALA	0	-0.004	0.000	11.630	0.072	0.072	0.000	0.000	0.000	0.000
11	A	536	GLU	-1	-0.829	-0.909	13.020	-0.312	-0.312	0.000	0.000	0.000	0.000
12	A	537	ALA	0	0.025	0.014	13.799	0.062	0.062	0.000	0.000	0.000	0.000
13	A	538	GLU	-1	-0.810	-0.881	15.565	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	539	ARG	1	0.771	0.867	17.290	0.287	0.287	0.000	0.000	0.000	0.000
15	A	540	LEU	0	0.041	0.018	18.246	0.026	0.026	0.000	0.000	0.000	0.000
16	A	541	LYS	1	0.862	0.930	19.847	0.053	0.053	0.000	0.000	0.000	0.000
17	A	542	ARG	1	0.813	0.875	19.083	0.176	0.176	0.000	0.000	0.000	0.000
18	A	543	ASP	-1	-0.820	-0.888	23.121	-0.174	-0.174	0.000	0.000	0.000	0.000
19	A	544	PHE	0	0.016	0.019	24.540	0.010	0.010	0.000	0.000	0.000	0.000
20	A	545	VAL	0	0.001	-0.007	25.801	0.009	0.009	0.000	0.000	0.000	0.000
21	A	546	GLY	0	-0.006	-0.004	27.439	0.007	0.007	0.000	0.000	0.000	0.000
22	A	547	ASN	0	-0.036	-0.029	28.274	0.006	0.006	0.000	0.000	0.000	0.000
23	A	548	VAL	0	0.075	0.039	30.511	0.005	0.005	0.000	0.000	0.000	0.000
24	A	549	SER	0	-0.005	0.006	31.769	0.005	0.005	0.000	0.000	0.000	0.000
25	A	550	TYR	0	-0.037	-0.020	33.550	0.003	0.003	0.000	0.000	0.000	0.000
26	A	551	GLU	-1	-0.808	-0.902	35.005	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	552	LEU	0	-0.004	0.003	35.035	0.004	0.004	0.000	0.000	0.000	0.000
28	A	553	ARG	1	0.916	0.936	33.797	0.046	0.046	0.000	0.000	0.000	0.000
29	A	554	THR	0	-0.003	0.015	39.034	0.001	0.001	0.000	0.000	0.000	0.000
30	A	555	PRO	0	0.023	0.013	41.020	0.001	0.001	0.000	0.000	0.000	0.000
31	A	556	LEU	0	0.014	0.013	41.489	0.002	0.002	0.000	0.000	0.000	0.000
32	A	557	THR	0	-0.019	-0.026	42.829	0.002	0.002	0.000	0.000	0.000	0.000
33	A	558	THR	0	-0.031	-0.012	45.402	0.000	0.000	0.000	0.000	0.000	0.000
34	A	559	ILE	0	-0.024	-0.009	45.839	0.001	0.001	0.000	0.000	0.000	0.000
35	A	560	ILE	0	0.018	0.031	47.055	0.002	0.002	0.000	0.000	0.000	0.000
36	A	561	GLY	0	0.038	0.029	49.622	0.001	0.001	0.000	0.000	0.000	0.000
37	A	562	TYR	0	-0.009	-0.021	51.576	0.001	0.001	0.000	0.000	0.000	0.000
38	A	563	SER	0	-0.040	-0.040	51.931	0.001	0.001	0.000	0.000	0.000	0.000
39	A	564	GLU	-1	-0.794	-0.882	52.291	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	565	LEU	0	-0.054	-0.027	55.525	0.001	0.001	0.000	0.000	0.000	0.000
41	A	566	LEU	0	-0.065	-0.038	56.822	0.000	0.000	0.000	0.000	0.000	0.000
42	A	567	GLU	-1	-0.917	-0.943	57.240	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	568	ARG	1	0.773	0.874	55.840	0.012	0.012	0.000	0.000	0.000	0.000
44	A	569	ALA	0	-0.017	0.002	62.348	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	570	ASP	-1	-0.867	-0.934	64.115	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	571	GLY	0	-0.021	0.003	67.414	0.000	0.000	0.000	0.000	0.000	0.000
47	A	572	ILE	0	-0.015	-0.023	64.587	0.000	0.000	0.000	0.000	0.000	0.000
48	A	573	SER	0	-0.005	-0.003	65.322	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	574	GLU	-1	-0.749	-0.854	64.990	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	575	ARG	1	0.848	0.933	61.805	0.012	0.012	0.000	0.000	0.000	0.000
51	A	576	GLY	0	0.061	0.037	61.498	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	577	ARG	1	0.839	0.885	60.654	0.012	0.012	0.000	0.000	0.000	0.000
53	A	578	ASN	0	-0.009	-0.019	59.467	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	579	HIS	0	0.007	0.007	56.979	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	580	VAL	0	0.028	0.011	55.848	0.000	0.000	0.000	0.000	0.000	0.000
56	A	581	ALA	0	-0.028	-0.011	55.528	0.000	0.000	0.000	0.000	0.000	0.000
57	A	582	ALA	0	0.067	0.035	53.161	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	583	VAL	0	-0.008	-0.004	51.385	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	584	ARG	1	0.774	0.852	50.580	0.017	0.017	0.000	0.000	0.000	0.000
60	A	585	ALA	0	0.027	0.034	50.622	0.000	0.000	0.000	0.000	0.000	0.000
61	A	586	ALA	0	-0.017	-0.002	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	587	ALA	0	0.015	-0.005	46.010	0.000	0.000	0.000	0.000	0.000	0.000
63	A	588	THR	0	-0.014	-0.025	46.310	0.002	0.002	0.000	0.000	0.000	0.000
64	A	589	GLN	0	-0.042	-0.021	43.176	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	590	LEU	0	-0.006	-0.004	40.555	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	591	ALA	0	-0.013	-0.006	41.403	0.001	0.001	0.000	0.000	0.000	0.000
67	A	592	ARG	1	0.925	0.960	41.928	0.023	0.023	0.000	0.000	0.000	0.000
68	A	593	SER	0	0.020	-0.003	37.894	0.000	0.000	0.000	0.000	0.000	0.000
69	A	594	ILE	0	-0.063	-0.033	37.162	0.000	0.000	0.000	0.000	0.000	0.000
70	A	595	ASP	-1	-0.893	-0.947	37.525	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	596	ASP	-1	-0.837	-0.907	36.656	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	597	VAL	0	-0.058	-0.041	32.638	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	598	LEU	0	-0.026	0.001	32.840	0.003	0.003	0.000	0.000	0.000	0.000
74	A	599	ASP	-1	-0.720	-0.857	34.444	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	600	MET	0	-0.048	-0.015	31.028	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	601	ALA	0	0.014	0.008	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	602	GLN	0	0.035	0.018	30.345	0.003	0.003	0.000	0.000	0.000	0.000
78	A	603	ILE	0	-0.010	-0.012	31.672	0.002	0.002	0.000	0.000	0.000	0.000
79	A	604	ASP	-1	-0.826	-0.868	26.919	-0.044	-0.044	0.000	0.000	0.000	0.000
80	A	605	ALA	0	-0.052	-0.021	27.433	0.002	0.002	0.000	0.000	0.000	0.000
81	A	606	GLY	0	-0.038	-0.018	28.842	0.007	0.007	0.000	0.000	0.000	0.000
82	A	607	GLU	-1	-0.966	-0.985	31.358	0.039	0.039	0.000	0.000	0.000	0.000
83	A	608	MET	0	-0.098	-0.029	34.012	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	609	ALA	0	-0.003	0.003	36.616	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	610	LEU	0	-0.030	-0.021	39.199	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	611	GLU	-1	-0.968	-0.986	42.398	0.009	0.009	0.000	0.000	0.000	0.000
87	A	612	ILE	0	-0.072	-0.037	43.998	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	613	GLU	-1	-0.872	-0.934	47.605	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	614	ASP	-1	-0.857	-0.917	51.322	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	615	ILE	0	-0.016	0.004	50.788	0.001	0.001	0.000	0.000	0.000	0.000
91	A	616	ARG	1	0.861	0.908	54.138	0.008	0.008	0.000	0.000	0.000	0.000
92	A	617	VAL	0	0.026	0.005	53.813	0.000	0.000	0.000	0.000	0.000	0.000
93	A	618	SER	0	0.057	0.014	55.672	0.000	0.000	0.000	0.000	0.000	0.000
94	A	619	ASP	-1	-0.841	-0.913	57.516	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	620	LEU	0	0.040	0.035	50.375	0.000	0.000	0.000	0.000	0.000	0.000
96	A	621	LEU	0	-0.021	-0.014	52.810	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	622	LEU	0	0.008	0.007	55.021	0.000	0.000	0.000	0.000	0.000	0.000
98	A	623	ASN	0	-0.042	-0.041	54.538	0.000	0.000	0.000	0.000	0.000	0.000
99	A	624	ALA	0	-0.003	-0.006	51.438	0.000	0.000	0.000	0.000	0.000	0.000
100	A	625	GLN	0	-0.054	-0.025	52.982	0.000	0.000	0.000	0.000	0.000	0.000
101	A	626	GLU	-1	-0.913	-0.958	55.801	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	627	ARG	1	0.800	0.873	50.438	0.016	0.016	0.000	0.000	0.000	0.000
103	A	628	ALA	0	0.010	0.015	51.693	0.000	0.000	0.000	0.000	0.000	0.000
104	A	629	LEU	0	0.001	0.012	53.536	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	630	LYS	1	0.968	0.970	56.210	0.010	0.010	0.000	0.000	0.000	0.000
106	A	631	ASP	-1	-0.770	-0.853	52.140	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	632	ALA	0	0.038	0.024	54.256	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	633	GLN	0	-0.032	-0.021	55.747	0.000	0.000	0.000	0.000	0.000	0.000
109	A	634	LEU	0	-0.051	-0.018	53.809	0.000	0.000	0.000	0.000	0.000	0.000
110	A	635	GLY	0	0.001	0.007	54.811	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	636	GLY	0	-0.006	-0.004	55.600	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	637	VAL	0	-0.053	-0.021	54.611	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	638	THR	0	-0.029	-0.020	57.901	0.002	0.002	0.000	0.000	0.000	0.000
114	A	639	LEU	0	0.008	0.005	53.927	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	640	ALA	0	-0.056	-0.017	57.442	0.002	0.002	0.000	0.000	0.000	0.000
116	A	641	VAL	0	0.019	0.008	56.836	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	642	GLU	-1	-0.831	-0.881	58.148	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	643	CYS	0	-0.039	-0.032	57.822	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	644	GLU	-1	-0.896	-0.920	59.728	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	645	GLU	-1	-0.903	-0.965	61.313	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	646	ASP	-1	-0.965	-0.980	61.211	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	647	VAL	0	0.023	0.003	56.344	0.000	0.000	0.000	0.000	0.000	0.000
123	A	648	GLY	0	-0.010	0.015	57.575	0.000	0.000	0.000	0.000	0.000	0.000
124	A	649	LEU	0	-0.043	-0.026	56.468	0.000	0.000	0.000	0.000	0.000	0.000
125	A	650	ILE	0	0.006	0.013	50.026	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	651	ARG	1	0.802	0.877	50.252	0.008	0.008	0.000	0.000	0.000	0.000
127	A	652	GLY	0	0.005	-0.006	47.095	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	653	ASP	-1	-0.785	-0.880	44.215	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	654	GLY	0	0.093	0.033	46.713	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	655	LYS	1	0.847	0.934	41.977	0.004	0.004	0.000	0.000	0.000	0.000
131	A	656	ARG	1	0.826	0.890	39.639	0.003	0.003	0.000	0.000	0.000	0.000
132	A	657	LEU	0	0.036	0.034	44.193	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	658	ALA	0	0.003	0.000	46.755	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	659	GLN	0	-0.008	-0.007	40.621	0.000	0.000	0.000	0.000	0.000	0.000
135	A	660	THR	0	-0.013	-0.013	42.827	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	661	LEU	0	0.022	0.006	44.241	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	662	ASP	-1	-0.798	-0.868	46.705	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	663	HIS	1	0.742	0.845	40.645	0.029	0.029	0.000	0.000	0.000	0.000
139	A	664	LEU	0	0.016	0.015	43.588	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	665	VAL	0	0.037	0.017	45.865	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	666	GLU	-1	-0.804	-0.889	45.607	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	667	ASN	0	-0.036	-0.009	42.995	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	668	ALA	0	0.031	0.023	45.414	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	669	LEU	0	-0.021	-0.005	48.656	0.000	0.000	0.000	0.000	0.000	0.000
145	A	670	ARG	1	0.860	0.917	42.973	0.039	0.039	0.000	0.000	0.000	0.000
146	A	671	GLN	0	-0.032	-0.012	44.667	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	672	THR	0	-0.013	-0.023	48.447	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	673	PRO	0	-0.045	0.001	52.291	0.000	0.000	0.000	0.000	0.000	0.000
149	A	674	PRO	0	0.034	0.017	54.766	0.001	0.001	0.000	0.000	0.000	0.000
150	A	675	GLY	0	-0.034	-0.026	57.841	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	676	GLY	0	-0.020	0.004	57.018	0.000	0.000	0.000	0.000	0.000	0.000
152	A	677	ARG	1	0.812	0.863	56.932	0.030	0.030	0.000	0.000	0.000	0.000
153	A	678	VAL	0	0.008	0.003	52.026	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	679	THR	0	-0.026	-0.026	54.533	0.002	0.002	0.000	0.000	0.000	0.000
155	A	680	LEU	0	-0.007	0.008	52.452	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	681	SER	0	-0.007	-0.015	53.618	0.001	0.001	0.000	0.000	0.000	0.000
157	A	682	ALA	0	0.012	-0.003	53.512	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	683	ARG	1	0.924	0.956	53.591	0.036	0.036	0.000	0.000	0.000	0.000
159	A	684	ARG	1	0.826	0.903	54.269	0.019	0.019	0.000	0.000	0.000	0.000
160	A	685	ALA	0	-0.007	-0.019	54.627	0.000	0.000	0.000	0.000	0.000	0.000
161	A	686	LEU	0	-0.050	-0.032	52.665	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	687	GLY	0	0.044	0.045	52.175	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	688	GLU	-1	-0.845	-0.902	48.372	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	689	VAL	0	0.026	0.012	50.818	0.001	0.001	0.000	0.000	0.000	0.000
165	A	690	ARG	1	0.794	0.879	49.602	0.040	0.040	0.000	0.000	0.000	0.000
166	A	691	LEU	0	0.019	0.004	48.544	0.002	0.002	0.000	0.000	0.000	0.000
167	A	692	ASP	-1	-0.759	-0.833	48.973	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	693	VAL	0	0.002	-0.005	48.538	0.003	0.003	0.000	0.000	0.000	0.000
169	A	694	SER	0	0.002	-0.004	49.340	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	695	ASP	-1	-0.764	-0.884	48.640	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	696	THR	0	0.015	0.008	52.098	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	697	GLY	0	0.007	-0.007	50.749	0.001	0.001	0.000	0.000	0.000	0.000
173	A	698	ARG	1	0.798	0.888	44.290	0.066	0.066	0.000	0.000	0.000	0.000
174	A	699	GLY	0	0.018	0.025	47.828	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	700	VAL	0	-0.014	-0.012	41.253	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	701	PRO	0	-0.014	0.000	41.111	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	702	PHE	0	0.049	0.008	39.146	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	703	HIS	0	-0.002	-0.005	36.308	0.000	0.000	0.000	0.000	0.000	0.000
179	A	704	VAL	0	-0.003	-0.009	35.875	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	705	GLN	0	-0.054	-0.033	37.411	0.001	0.001	0.000	0.000	0.000	0.000
181	A	706	ALA	0	-0.028	-0.015	34.946	0.003	0.003	0.000	0.000	0.000	0.000
182	A	707	HIS	0	-0.033	-0.013	30.267	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	708	ILE	0	-0.019	0.000	34.573	0.002	0.002	0.000	0.000	0.000	0.000
184	A	709	PHE	0	-0.006	-0.013	35.703	0.005	0.005	0.000	0.000	0.000	0.000
185	A	710	ASP	-1	-0.865	-0.919	30.669	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	711	ARG	1	0.752	0.814	28.284	0.068	0.068	0.000	0.000	0.000	0.000
187	A	712	PHE	0	-0.040	-0.020	28.505	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	713	VAL	0	-0.013	0.026	32.691	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	714	GLY	0	0.019	-0.001	33.587	0.007	0.007	0.000	0.000	0.000	0.000
190	A	715	ARG	1	0.838	0.895	35.337	0.071	0.071	0.000	0.000	0.000	0.000
191	A	716	ASP	-1	-0.788	-0.866	39.157	-0.070	-0.070	0.000	0.000	0.000	0.000
192	A	717	ARG	1	0.812	0.907	41.584	0.048	0.048	0.000	0.000	0.000	0.000
193	A	718	GLY	0	0.025	0.008	42.122	0.005	0.005	0.000	0.000	0.000	0.000
194	A	719	GLY	0	-0.024	0.000	38.480	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	720	PRO	0	0.008	0.005	36.874	0.005	0.005	0.000	0.000	0.000	0.000
196	A	721	GLY	0	0.023	0.012	35.644	0.004	0.004	0.000	0.000	0.000	0.000
197	A	722	LEU	0	0.025	-0.002	30.911	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	723	GLY	0	0.034	0.030	34.859	0.000	0.000	0.000	0.000	0.000	0.000
199	A	724	LEU	0	-0.006	-0.012	37.870	0.003	0.003	0.000	0.000	0.000	0.000
200	A	725	ALA	0	0.018	0.016	32.950	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	726	LEU	0	-0.019	-0.004	35.083	0.001	0.001	0.000	0.000	0.000	0.000
202	A	727	VAL	0	-0.019	-0.010	36.765	0.003	0.003	0.000	0.000	0.000	0.000
203	A	728	LYS	1	0.888	0.953	32.720	0.087	0.087	0.000	0.000	0.000	0.000
204	A	729	ALA	0	0.015	0.012	34.195	0.002	0.002	0.000	0.000	0.000	0.000
205	A	730	LEU	0	0.026	0.004	36.001	0.004	0.004	0.000	0.000	0.000	0.000
206	A	731	VAL	0	-0.014	0.006	39.329	0.003	0.003	0.000	0.000	0.000	0.000
207	A	732	GLU	-1	-0.883	-0.961	35.031	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	733	LEU	0	-0.039	-0.007	35.907	0.001	0.001	0.000	0.000	0.000	0.000
209	A	734	HIS	0	-0.036	-0.023	38.321	0.007	0.007	0.000	0.000	0.000	0.000
210	A	735	GLY	0	-0.035	-0.006	40.183	0.001	0.001	0.000	0.000	0.000	0.000
211	A	736	GLY	0	-0.001	0.001	41.194	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	737	TRP	0	-0.016	-0.019	40.151	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	738	VAL	0	0.014	0.009	38.983	0.003	0.003	0.000	0.000	0.000	0.000
214	A	739	ALA	0	-0.044	-0.026	40.960	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	740	LEU	0	-0.006	-0.006	41.624	0.003	0.003	0.000	0.000	0.000	0.000
216	A	741	GLU	-1	-0.926	-0.951	43.883	-0.053	-0.053	0.000	0.000	0.000	0.000
217	A	742	SER	0	-0.033	-0.039	45.414	0.002	0.002	0.000	0.000	0.000	0.000
218	A	743	GLU	-1	-0.800	-0.895	46.830	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	744	PRO	0	-0.063	-0.027	46.167	0.003	0.003	0.000	0.000	0.000	0.000
220	A	745	GLY	0	-0.010	-0.009	48.761	0.002	0.002	0.000	0.000	0.000	0.000
221	A	746	ASN	0	-0.089	-0.059	51.734	0.005	0.005	0.000	0.000	0.000	0.000
222	A	747	GLY	0	0.033	0.054	51.159	0.001	0.001	0.000	0.000	0.000	0.000
223	A	748	SER	0	-0.015	-0.029	46.662	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	749	THR	0	-0.004	0.021	48.760	0.004	0.004	0.000	0.000	0.000	0.000
225	A	750	PHE	0	-0.009	-0.006	41.818	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	751	THR	0	-0.037	-0.036	45.347	0.002	0.002	0.000	0.000	0.000	0.000
227	A	752	CYS	0	-0.051	-0.017	44.531	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	753	HIS	1	0.804	0.885	44.377	0.049	0.049	0.000	0.000	0.000	0.000
229	A	754	LEU	0	0.054	0.018	44.919	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	755	PRO	0	0.023	0.019	44.917	0.001	0.001	0.000	0.000	0.000	0.000
231	A	756	GLU	-1	-0.858	-0.926	48.112	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	757	THR	0	-0.030	-0.010	48.413	0.000	0.000	0.000	0.000	0.000	0.000
233	A	758	GLN	0	-0.045	-0.017	50.486	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:526:ALA)