FMO DATABASE

FMODB ID: 5NJNZ

Calculation Name: 1WLH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLH

Chain ID: A

ChEMBL ID:

UniProt ID: P13466

Base Structure: X-ray

Registration Date: 2023-09-27

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3096096.093688
FMO2-HF: Nuclear repulsion	2981959.788751
FMO2-HF: Total energy	-114136.304937
FMO2-MP2: Total energy	-114472.693136

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:547:PRO)

Summations of interaction energy for fragment #1(A:547: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.
-13.061	-8.276	6.097	-3.575	-7.306	-0.024

Interaction energy analysis for fragmet #1(A:547:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.089 / q_NPA : -0.061

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	549	ALA	0	0.051	0.035	3.845	-2.778	-1.313	-0.008	-0.700	-0.756	0.002
4	A	550	ASP	-1	-0.760	-0.860	6.682	-0.284	-0.284	0.000	0.000	0.000	0.000
5	A	551	PRO	0	0.014	0.021	8.341	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	552	GLU	-1	-0.909	-0.959	11.603	-0.302	-0.302	0.000	0.000	0.000	0.000
7	A	553	LYS	1	0.737	0.855	8.891	0.747	0.747	0.000	0.000	0.000	0.000
8	A	554	SER	0	-0.049	-0.013	10.031	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	555	TYR	0	-0.027	-0.019	11.721	0.125	0.125	0.000	0.000	0.000	0.000
10	A	556	ALA	0	0.017	-0.003	15.439	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	557	GLU	-1	-0.912	-0.934	18.245	-0.362	-0.362	0.000	0.000	0.000	0.000
12	A	558	GLY	0	0.102	0.058	21.479	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	559	PRO	0	-0.050	-0.048	24.331	0.016	0.016	0.000	0.000	0.000	0.000
14	A	560	GLY	0	0.042	0.019	27.643	0.009	0.009	0.000	0.000	0.000	0.000
15	A	561	LEU	0	-0.012	0.021	22.513	0.008	0.008	0.000	0.000	0.000	0.000
16	A	562	ASP	-1	-0.853	-0.934	26.787	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	563	GLY	0	-0.016	0.002	29.527	0.013	0.013	0.000	0.000	0.000	0.000
18	A	564	GLY	0	0.048	0.021	31.534	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	565	GLU	-1	-0.773	-0.851	34.002	-0.107	-0.107	0.000	0.000	0.000	0.000
20	A	566	CYS	0	-0.061	0.014	36.499	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	567	PHE	0	-0.012	0.002	37.953	0.006	0.006	0.000	0.000	0.000	0.000
22	A	568	GLN	0	-0.042	-0.021	35.031	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	569	PRO	0	-0.044	-0.017	30.609	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	570	SER	0	-0.002	0.004	29.715	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	571	LYS	1	0.821	0.880	25.397	0.212	0.212	0.000	0.000	0.000	0.000
26	A	572	PHE	0	-0.064	-0.030	20.838	0.006	0.006	0.000	0.000	0.000	0.000
27	A	573	LYS	1	0.880	0.940	17.189	0.527	0.527	0.000	0.000	0.000	0.000
28	A	574	ILE	0	-0.015	-0.018	14.070	0.014	0.014	0.000	0.000	0.000	0.000
29	A	575	HIS	0	-0.037	-0.040	13.399	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	576	ALA	0	0.018	0.006	8.973	0.011	0.011	0.000	0.000	0.000	0.000
31	A	577	VAL	0	-0.032	-0.001	7.468	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	578	ASP	-1	-0.750	-0.883	2.611	-8.370	-6.977	2.532	-1.631	-2.294	-0.020
33	A	579	PRO	0	-0.122	-0.055	4.572	0.580	0.657	-0.001	-0.005	-0.070	0.000
34	A	580	ASP	-1	-0.900	-0.963	6.431	-1.021	-1.021	0.000	0.000	0.000	0.000
35	A	581	GLY	0	-0.005	-0.019	6.667	-0.452	-0.452	0.000	0.000	0.000	0.000
36	A	582	VAL	0	0.011	0.021	5.445	0.252	0.252	0.000	0.000	0.000	0.000
37	A	583	HIS	0	0.070	0.057	4.178	-0.672	-0.466	-0.001	-0.038	-0.167	0.000
38	A	584	ARG	1	0.741	0.844	2.220	3.106	4.019	3.458	-1.342	-3.029	-0.005
39	A	585	THR	0	-0.106	-0.081	2.650	0.281	0.911	0.118	0.145	-0.894	-0.001
40	A	586	ASP	-1	-0.892	-0.947	5.227	-1.542	-1.441	-0.001	-0.004	-0.096	0.000
41	A	587	GLY	0	0.067	0.038	8.347	0.309	0.309	0.000	0.000	0.000	0.000
42	A	588	GLY	0	-0.030	-0.002	8.122	0.261	0.261	0.000	0.000	0.000	0.000
43	A	589	ASP	-1	-0.925	-0.958	9.050	-0.470	-0.470	0.000	0.000	0.000	0.000
44	A	590	GLY	0	0.063	0.042	11.373	0.128	0.128	0.000	0.000	0.000	0.000
45	A	591	PHE	0	-0.050	-0.022	10.930	0.043	0.043	0.000	0.000	0.000	0.000
46	A	592	VAL	0	0.003	0.004	14.999	0.057	0.057	0.000	0.000	0.000	0.000
47	A	593	VAL	0	0.020	0.002	18.765	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	594	THR	0	-0.104	-0.065	21.871	0.020	0.020	0.000	0.000	0.000	0.000
49	A	595	ILE	0	0.025	0.011	25.539	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	596	GLU	-1	-0.823	-0.877	28.452	-0.131	-0.131	0.000	0.000	0.000	0.000
51	A	597	GLY	0	0.057	0.012	31.877	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	598	PRO	0	-0.092	-0.041	35.230	0.006	0.006	0.000	0.000	0.000	0.000
53	A	599	ALA	0	0.003	0.009	36.980	0.006	0.006	0.000	0.000	0.000	0.000
54	A	600	PRO	0	-0.050	-0.015	34.829	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	601	VAL	0	0.004	-0.017	30.243	0.001	0.001	0.000	0.000	0.000	0.000
56	A	602	ASP	-1	-0.912	-0.948	29.358	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	603	PRO	0	-0.055	-0.012	24.890	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	604	VAL	0	-0.009	-0.015	24.708	0.000	0.000	0.000	0.000	0.000	0.000
59	A	605	MET	0	-0.040	0.001	17.021	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	606	VAL	0	-0.024	-0.030	20.599	0.032	0.032	0.000	0.000	0.000	0.000
61	A	607	ASP	-1	-0.868	-0.935	16.150	-0.409	-0.409	0.000	0.000	0.000	0.000
62	A	608	ASN	0	-0.031	-0.019	13.259	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	609	GLY	0	-0.036	-0.022	13.719	0.108	0.108	0.000	0.000	0.000	0.000
64	A	610	ASP	-1	-0.871	-0.906	11.758	-0.825	-0.825	0.000	0.000	0.000	0.000
65	A	611	GLY	0	-0.010	-0.015	9.322	-0.057	-0.057	0.000	0.000	0.000	0.000
66	A	612	THR	0	-0.089	-0.057	10.030	0.041	0.041	0.000	0.000	0.000	0.000
67	A	613	TYR	0	0.009	-0.019	10.385	-0.071	-0.071	0.000	0.000	0.000	0.000
68	A	614	ASP	-1	-0.884	-0.925	16.016	-0.424	-0.424	0.000	0.000	0.000	0.000
69	A	615	VAL	0	0.009	0.004	19.827	0.013	0.013	0.000	0.000	0.000	0.000
70	A	616	GLU	-1	-0.873	-0.920	22.401	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	617	PHE	0	0.035	0.005	26.188	0.011	0.011	0.000	0.000	0.000	0.000
72	A	618	GLU	-1	-0.788	-0.887	29.198	-0.120	-0.120	0.000	0.000	0.000	0.000
73	A	619	PRO	0	-0.037	0.002	32.334	0.009	0.009	0.000	0.000	0.000	0.000
74	A	620	LYS	1	0.827	0.888	34.542	0.117	0.117	0.000	0.000	0.000	0.000
75	A	621	GLU	-1	-0.842	-0.931	37.942	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	622	ALA	0	0.002	-0.001	38.072	0.006	0.006	0.000	0.000	0.000	0.000
77	A	623	GLY	0	0.043	0.020	38.491	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	624	ASP	-1	-0.929	-0.973	35.719	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	625	TYR	0	-0.007	-0.013	31.675	0.006	0.006	0.000	0.000	0.000	0.000
80	A	626	VAL	0	-0.048	-0.022	28.049	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	627	ILE	0	0.023	0.020	23.948	0.002	0.002	0.000	0.000	0.000	0.000
82	A	628	ASN	0	-0.057	-0.038	23.577	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	629	LEU	0	0.026	0.006	16.838	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	630	THR	0	-0.042	-0.015	17.720	0.012	0.012	0.000	0.000	0.000	0.000
85	A	631	LEU	0	0.009	-0.007	10.149	-0.050	-0.050	0.000	0.000	0.000	0.000
86	A	632	ASP	-1	-0.913	-0.973	10.901	-0.395	-0.395	0.000	0.000	0.000	0.000
87	A	633	GLY	0	-0.078	-0.035	14.034	0.088	0.088	0.000	0.000	0.000	0.000
88	A	634	ASP	-1	-0.931	-0.954	14.816	-0.173	-0.173	0.000	0.000	0.000	0.000
89	A	635	ASN	0	-0.052	-0.041	16.769	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	636	VAL	0	0.020	0.021	14.301	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	637	ASN	0	-0.037	-0.030	15.502	0.106	0.106	0.000	0.000	0.000	0.000
92	A	638	GLY	0	-0.042	-0.021	17.299	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	639	PHE	0	-0.080	-0.020	19.192	0.025	0.025	0.000	0.000	0.000	0.000
94	A	640	PRO	0	0.013	-0.010	21.852	0.004	0.004	0.000	0.000	0.000	0.000
95	A	641	LYS	1	0.804	0.905	24.425	0.246	0.246	0.000	0.000	0.000	0.000
96	A	642	THR	0	-0.013	-0.001	26.238	0.004	0.004	0.000	0.000	0.000	0.000
97	A	643	VAL	0	-0.041	-0.012	28.360	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	644	THR	0	-0.017	-0.004	31.264	0.007	0.007	0.000	0.000	0.000	0.000
99	A	645	VAL	0	-0.040	-0.004	34.041	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	646	LYS	1	0.816	0.891	36.373	0.118	0.118	0.000	0.000	0.000	0.000
101	A	647	PRO	0	0.009	-0.043	39.817	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	648	ALA	0	0.013	0.025	41.386	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	649	PRO	0	-0.006	0.004	42.699	0.006	0.006	0.000	0.000	0.000	0.000
104	A	650	SER	0	-0.005	-0.006	45.715	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	651	ALA	0	0.074	0.041	48.422	0.002	0.002	0.000	0.000	0.000	0.000
106	A	652	GLU	-1	-0.834	-0.925	50.592	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	653	HIS	0	-0.150	-0.081	51.263	0.003	0.003	0.000	0.000	0.000	0.000
108	A	654	SER	0	0.040	0.016	50.376	0.001	0.001	0.000	0.000	0.000	0.000
109	A	655	TYR	0	-0.024	-0.014	52.978	0.001	0.001	0.000	0.000	0.000	0.000
110	A	656	ALA	0	0.014	0.008	55.552	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	657	GLU	-1	-0.947	-0.967	57.957	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	658	GLY	0	0.054	0.015	60.675	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	659	GLU	-1	-0.882	-0.955	63.381	-0.042	-0.042	0.000	0.000	0.000	0.000
114	A	660	GLY	0	0.034	0.025	62.948	0.001	0.001	0.000	0.000	0.000	0.000
115	A	661	LEU	0	-0.031	-0.008	59.647	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	662	VAL	0	-0.030	0.000	64.044	0.001	0.001	0.000	0.000	0.000	0.000
117	A	663	LYS	1	0.782	0.863	67.836	0.041	0.041	0.000	0.000	0.000	0.000
118	A	664	VAL	0	0.057	0.046	65.884	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	665	PHE	0	-0.007	-0.023	69.124	0.002	0.002	0.000	0.000	0.000	0.000
120	A	666	ASP	-1	-0.829	-0.916	69.548	-0.040	-0.040	0.000	0.000	0.000	0.000
121	A	667	ASN	0	-0.029	-0.018	69.963	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	668	ALA	0	-0.047	-0.022	68.355	0.000	0.000	0.000	0.000	0.000	0.000
123	A	669	PRO	0	0.006	0.020	63.046	0.000	0.000	0.000	0.000	0.000	0.000
124	A	670	ALA	0	-0.029	-0.011	63.024	0.001	0.001	0.000	0.000	0.000	0.000
125	A	671	GLU	-1	-0.946	-0.976	60.902	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	672	PHE	0	-0.052	-0.039	57.046	0.002	0.002	0.000	0.000	0.000	0.000
127	A	673	THR	0	-0.036	-0.016	55.377	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	674	ILE	0	0.008	0.011	52.018	0.002	0.002	0.000	0.000	0.000	0.000
129	A	675	PHE	0	0.008	-0.006	53.595	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	676	ALA	0	0.027	0.018	48.533	0.001	0.001	0.000	0.000	0.000	0.000
131	A	677	VAL	0	-0.036	-0.015	50.313	0.001	0.001	0.000	0.000	0.000	0.000
132	A	678	ASP	-1	-0.729	-0.870	46.169	-0.077	-0.077	0.000	0.000	0.000	0.000
133	A	679	THR	0	-0.051	-0.035	44.430	0.003	0.003	0.000	0.000	0.000	0.000
134	A	680	LYS	1	0.758	0.861	44.810	0.080	0.080	0.000	0.000	0.000	0.000
135	A	681	GLY	0	-0.020	0.002	49.968	0.003	0.003	0.000	0.000	0.000	0.000
136	A	682	VAL	0	-0.064	-0.024	49.463	0.003	0.003	0.000	0.000	0.000	0.000
137	A	683	ALA	0	-0.002	0.003	50.404	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	684	ARG	1	0.770	0.851	43.992	0.092	0.092	0.000	0.000	0.000	0.000
139	A	685	THR	0	0.001	-0.011	46.000	0.002	0.002	0.000	0.000	0.000	0.000
140	A	686	ASP	-1	-0.816	-0.887	41.962	-0.103	-0.103	0.000	0.000	0.000	0.000
141	A	687	GLY	0	0.054	0.052	44.710	0.001	0.001	0.000	0.000	0.000	0.000
142	A	688	GLY	0	-0.022	-0.029	41.310	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	689	ASP	-1	-0.805	-0.871	41.311	-0.099	-0.099	0.000	0.000	0.000	0.000
144	A	690	PRO	0	-0.044	-0.019	40.931	0.003	0.003	0.000	0.000	0.000	0.000
145	A	691	PHE	0	0.006	-0.014	43.748	0.002	0.002	0.000	0.000	0.000	0.000
146	A	692	GLU	-1	-0.863	-0.896	45.825	-0.092	-0.092	0.000	0.000	0.000	0.000
147	A	693	VAL	0	-0.002	-0.012	49.047	0.003	0.003	0.000	0.000	0.000	0.000
148	A	694	ALA	0	-0.026	0.000	52.708	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	695	ILE	0	0.027	0.010	54.917	0.002	0.002	0.000	0.000	0.000	0.000
150	A	696	ASN	0	-0.074	-0.039	58.382	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	697	GLY	0	0.043	0.025	61.065	0.001	0.001	0.000	0.000	0.000	0.000
152	A	698	PRO	0	-0.021	-0.010	64.576	0.000	0.000	0.000	0.000	0.000	0.000
153	A	699	ASP	-1	-0.971	-1.002	66.384	-0.045	-0.045	0.000	0.000	0.000	0.000
154	A	700	GLY	0	-0.024	0.000	63.907	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	701	LEU	0	-0.047	-0.001	61.833	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	702	VAL	0	0.027	0.008	55.531	0.000	0.000	0.000	0.000	0.000	0.000
157	A	703	VAL	0	-0.015	-0.013	58.442	0.001	0.001	0.000	0.000	0.000	0.000
158	A	704	ASP	-1	-0.928	-0.962	54.349	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	705	ALA	0	-0.006	0.001	54.980	0.001	0.001	0.000	0.000	0.000	0.000
160	A	706	LYS	1	0.842	0.916	50.994	0.072	0.072	0.000	0.000	0.000	0.000
161	A	707	VAL	0	0.037	0.015	49.854	0.002	0.002	0.000	0.000	0.000	0.000
162	A	708	THR	0	-0.063	-0.036	50.172	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	709	ASP	-1	-0.788	-0.876	45.126	-0.092	-0.092	0.000	0.000	0.000	0.000
164	A	710	ASN	0	-0.019	0.004	48.393	0.000	0.000	0.000	0.000	0.000	0.000
165	A	711	ASN	0	-0.021	-0.021	44.806	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	712	ASP	-1	-0.899	-0.955	47.226	-0.072	-0.072	0.000	0.000	0.000	0.000
167	A	713	GLY	0	0.025	0.031	48.292	0.001	0.001	0.000	0.000	0.000	0.000
168	A	714	THR	0	-0.089	-0.064	49.203	0.003	0.003	0.000	0.000	0.000	0.000
169	A	715	TYR	0	0.002	-0.028	46.072	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	716	GLY	0	0.049	0.044	51.880	0.003	0.003	0.000	0.000	0.000	0.000
171	A	717	VAL	0	-0.053	-0.038	53.740	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	718	VAL	0	0.019	0.013	56.042	0.003	0.003	0.000	0.000	0.000	0.000
173	A	719	TYR	0	-0.040	-0.025	57.615	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	720	ASP	-1	-0.844	-0.922	60.078	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	721	ALA	0	0.016	-0.008	63.278	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	722	PRO	0	0.014	0.014	65.350	0.002	0.002	0.000	0.000	0.000	0.000
177	A	723	VAL	0	-0.026	-0.011	68.292	0.001	0.001	0.000	0.000	0.000	0.000
178	A	724	GLU	-1	-0.863	-0.911	69.664	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	725	GLY	0	-0.016	-0.022	70.661	0.000	0.000	0.000	0.000	0.000	0.000
180	A	726	ASN	0	-0.098	-0.074	66.386	0.000	0.000	0.000	0.000	0.000	0.000
181	A	727	TYR	0	-0.005	-0.024	63.412	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	728	ASN	0	-0.055	-0.029	60.800	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	729	VAL	0	0.023	0.014	58.438	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	730	ASN	0	0.028	-0.011	53.942	0.001	0.001	0.000	0.000	0.000	0.000
185	A	731	VAL	0	0.030	0.013	52.534	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	732	THR	0	-0.059	-0.061	49.090	0.002	0.002	0.000	0.000	0.000	0.000
187	A	733	LEU	0	0.022	0.008	45.225	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	734	ARG	1	0.798	0.867	39.658	0.111	0.111	0.000	0.000	0.000	0.000
189	A	735	GLY	0	0.013	0.003	44.758	0.001	0.001	0.000	0.000	0.000	0.000
190	A	736	ASN	0	-0.104	-0.053	46.727	0.006	0.006	0.000	0.000	0.000	0.000
191	A	737	PRO	0	-0.004	-0.005	49.698	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	738	ILE	0	-0.012	0.008	51.086	0.000	0.000	0.000	0.000	0.000	0.000
193	A	739	LYS	1	0.835	0.922	53.676	0.058	0.058	0.000	0.000	0.000	0.000
194	A	740	ASN	0	-0.107	-0.057	56.921	0.002	0.002	0.000	0.000	0.000	0.000
195	A	741	MET	0	0.011	0.056	55.979	0.001	0.001	0.000	0.000	0.000	0.000
196	A	742	PRO	0	-0.016	-0.030	57.510	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	743	ILE	0	-0.040	-0.007	59.291	0.002	0.002	0.000	0.000	0.000	0.000
198	A	744	ASP	-1	-0.844	-0.887	62.623	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	745	VAL	0	0.002	0.010	63.868	0.001	0.001	0.000	0.000	0.000	0.000
200	A	746	LYS	1	0.866	0.942	66.858	0.036	0.036	0.000	0.000	0.000	0.000
201	A	747	CYS	0	-0.027	0.013	68.479	0.000	0.000	0.000	0.000	0.000	0.000
202	A	748	ILE	0	-0.075	-0.062	70.467	0.001	0.001	0.000	0.000	0.000	0.000
203	A	749	GLU	-1	-0.889	-0.943	73.486	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	750	GLY	0	-0.015	-0.011	74.165	0.000	0.000	0.000	0.000	0.000	0.000
205	A	751	ALA	0	-0.065	-0.023	75.164	0.000	0.000	0.000	0.000	0.000	0.000
206	A	752	ASN	0	0.027	0.002	74.760	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	753	GLY	0	0.019	0.016	76.491	0.001	0.001	0.000	0.000	0.000	0.000
208	A	754	GLU	-1	-0.962	-0.988	75.065	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	755	ASP	-1	-0.905	-0.937	78.314	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	756	SER	0	-0.061	-0.036	80.863	0.001	0.001	0.000	0.000	0.000	0.000
211	A	757	SER	0	-0.068	-0.025	83.190	0.000	0.000	0.000	0.000	0.000	0.000
212	A	758	PHE	0	-0.022	-0.024	86.875	0.000	0.000	0.000	0.000	0.000	0.000
213	A	759	GLY	0	0.041	0.032	89.602	0.000	0.000	0.000	0.000	0.000	0.000
214	A	760	SER	0	-0.053	-0.047	92.190	0.000	0.000	0.000	0.000	0.000	0.000
215	A	761	PHE	0	-0.024	-0.004	92.652	0.000	0.000	0.000	0.000	0.000	0.000
216	A	762	THR	0	0.025	0.005	96.745	0.000	0.000	0.000	0.000	0.000	0.000
217	A	763	PHE	0	-0.035	-0.014	98.819	0.000	0.000	0.000	0.000	0.000	0.000
218	A	764	THR	0	0.050	0.022	101.454	0.000	0.000	0.000	0.000	0.000	0.000
219	A	765	VAL	0	-0.038	-0.006	104.306	0.000	0.000	0.000	0.000	0.000	0.000
220	A	766	ALA	0	0.058	0.025	107.207	0.000	0.000	0.000	0.000	0.000	0.000
221	A	767	ALA	0	0.005	0.012	109.140	0.000	0.000	0.000	0.000	0.000	0.000
222	A	768	LYS	1	0.856	0.912	108.953	0.017	0.017	0.000	0.000	0.000	0.000
223	A	769	ASN	0	-0.002	-0.011	114.723	0.000	0.000	0.000	0.000	0.000	0.000
224	A	770	LYS	1	0.941	0.949	118.257	0.013	0.013	0.000	0.000	0.000	0.000
225	A	771	LYS	1	0.800	0.887	119.932	0.014	0.014	0.000	0.000	0.000	0.000
226	A	772	GLY	0	-0.002	0.011	115.863	0.000	0.000	0.000	0.000	0.000	0.000
227	A	773	GLU	-1	-0.796	-0.866	114.218	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	774	VAL	0	0.009	-0.001	110.229	0.000	0.000	0.000	0.000	0.000	0.000
229	A	775	LYS	1	0.732	0.853	113.548	0.015	0.015	0.000	0.000	0.000	0.000
230	A	776	THR	0	0.002	0.001	113.819	0.000	0.000	0.000	0.000	0.000	0.000
231	A	777	TYR	0	0.023	0.009	115.598	0.000	0.000	0.000	0.000	0.000	0.000
232	A	778	GLY	0	0.045	0.049	115.456	0.000	0.000	0.000	0.000	0.000	0.000
233	A	779	GLY	0	-0.031	-0.031	116.253	0.000	0.000	0.000	0.000	0.000	0.000
234	A	780	ASP	-1	-0.844	-0.859	116.029	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	781	LYS	1	0.901	0.945	116.581	0.015	0.015	0.000	0.000	0.000	0.000
236	A	782	PHE	0	0.004	0.005	107.497	0.000	0.000	0.000	0.000	0.000	0.000
237	A	783	GLU	-1	-0.829	-0.885	112.205	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	784	VAL	0	0.032	0.027	105.608	0.000	0.000	0.000	0.000	0.000	0.000
239	A	785	SER	0	0.007	-0.020	108.109	0.000	0.000	0.000	0.000	0.000	0.000
240	A	786	ILE	0	0.025	0.032	101.496	0.000	0.000	0.000	0.000	0.000	0.000
241	A	787	THR	0	-0.019	-0.003	104.047	0.000	0.000	0.000	0.000	0.000	0.000
242	A	788	GLY	0	0.010	0.002	100.803	0.000	0.000	0.000	0.000	0.000	0.000
243	A	789	PRO	0	-0.061	-0.019	97.471	0.000	0.000	0.000	0.000	0.000	0.000
244	A	790	ALA	0	-0.039	-0.031	97.689	0.000	0.000	0.000	0.000	0.000	0.000
245	A	791	GLU	-1	-0.983	-0.980	93.481	-0.023	-0.023	0.000	0.000	0.000	0.000
246	A	792	GLU	-1	-0.896	-0.944	94.985	-0.023	-0.023	0.000	0.000	0.000	0.000
247	A	793	ILE	0	-0.049	-0.043	98.203	0.000	0.000	0.000	0.000	0.000	0.000
248	A	794	THR	0	-0.039	-0.005	100.292	0.000	0.000	0.000	0.000	0.000	0.000
249	A	795	LEU	0	-0.025	-0.025	101.775	0.000	0.000	0.000	0.000	0.000	0.000
250	A	796	ASP	-1	-0.873	-0.932	104.409	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	797	ALA	0	-0.066	-0.053	106.217	0.000	0.000	0.000	0.000	0.000	0.000
252	A	798	ILE	0	0.050	0.032	105.591	0.000	0.000	0.000	0.000	0.000	0.000
253	A	799	ASP	-1	-0.791	-0.884	109.487	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	800	ASN	0	-0.015	-0.014	106.571	0.000	0.000	0.000	0.000	0.000	0.000
255	A	801	GLN	0	-0.008	-0.015	110.691	0.000	0.000	0.000	0.000	0.000	0.000
256	A	802	ASP	-1	-0.792	-0.881	109.670	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	803	GLY	0	-0.049	-0.017	112.825	0.000	0.000	0.000	0.000	0.000	0.000
258	A	804	THR	0	-0.096	-0.067	107.460	0.000	0.000	0.000	0.000	0.000	0.000
259	A	805	TYR	0	0.003	-0.039	108.784	0.000	0.000	0.000	0.000	0.000	0.000
260	A	806	THR	0	0.018	0.013	103.368	0.000	0.000	0.000	0.000	0.000	0.000
261	A	807	ALA	0	-0.025	0.004	103.769	0.000	0.000	0.000	0.000	0.000	0.000
262	A	808	ALA	0	0.023	0.002	101.417	0.000	0.000	0.000	0.000	0.000	0.000
263	A	809	TYR	0	-0.019	-0.025	98.480	0.000	0.000	0.000	0.000	0.000	0.000
264	A	810	SER	0	0.069	0.047	96.493	0.000	0.000	0.000	0.000	0.000	0.000
265	A	811	LEU	0	-0.032	-0.025	96.103	0.001	0.001	0.000	0.000	0.000	0.000
266	A	812	VAL	0	0.092	0.070	91.900	0.000	0.000	0.000	0.000	0.000	0.000
267	A	813	GLY	0	0.062	0.008	93.390	0.001	0.001	0.000	0.000	0.000	0.000
268	A	814	ASN	0	0.010	0.011	89.859	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	815	GLY	0	0.007	-0.006	92.872	0.000	0.000	0.000	0.000	0.000	0.000
270	A	816	ARG	1	0.923	0.965	93.752	0.022	0.022	0.000	0.000	0.000	0.000
271	A	817	PHE	0	0.019	0.018	95.026	0.000	0.000	0.000	0.000	0.000	0.000
272	A	818	SER	0	-0.033	-0.028	99.382	0.000	0.000	0.000	0.000	0.000	0.000
273	A	819	THR	0	0.023	0.015	101.514	0.000	0.000	0.000	0.000	0.000	0.000
274	A	820	GLY	0	-0.021	0.004	104.218	0.000	0.000	0.000	0.000	0.000	0.000
275	A	821	VAL	0	0.009	-0.006	105.774	0.000	0.000	0.000	0.000	0.000	0.000
276	A	822	LYS	1	0.799	0.880	108.983	0.016	0.016	0.000	0.000	0.000	0.000
277	A	823	LEU	0	0.055	0.027	111.725	0.000	0.000	0.000	0.000	0.000	0.000
278	A	824	ASN	0	-0.066	-0.044	114.822	0.000	0.000	0.000	0.000	0.000	0.000
279	A	825	GLY	0	0.003	0.004	117.547	0.000	0.000	0.000	0.000	0.000	0.000
280	A	826	LYS	1	0.923	0.964	116.302	0.014	0.014	0.000	0.000	0.000	0.000
281	A	827	HIS	0	0.046	0.032	111.053	0.000	0.000	0.000	0.000	0.000	0.000
282	A	828	ILE	0	0.035	0.021	106.631	0.000	0.000	0.000	0.000	0.000	0.000
283	A	829	GLU	-1	-0.837	-0.917	108.033	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	830	GLY	0	0.022	0.022	105.211	0.000	0.000	0.000	0.000	0.000	0.000
285	A	831	SER	0	-0.049	0.003	105.033	0.000	0.000	0.000	0.000	0.000	0.000
286	A	832	PRO	0	-0.035	-0.050	105.667	0.000	0.000	0.000	0.000	0.000	0.000
287	A	833	PHE	0	0.031	0.040	99.319	0.000	0.000	0.000	0.000	0.000	0.000
288	A	834	LYS	1	0.913	0.945	98.113	0.020	0.020	0.000	0.000	0.000	0.000
289	A	835	GLN	0	0.056	0.032	94.962	0.000	0.000	0.000	0.000	0.000	0.000
290	A	836	VAL	0	-0.043	-0.041	91.652	0.000	0.000	0.000	0.000	0.000	0.000
291	A	837	LEU	0	0.060	0.046	90.093	0.000	0.000	0.000	0.000	0.000	0.000
292	A	838	GLY	0	0.098	0.063	88.648	0.000	0.000	0.000	0.000	0.000	0.000
293	A	839	ASN	0	-0.022	-0.033	85.627	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	840	PRO	0	-0.019	-0.025	89.100	0.000	0.000	0.000	0.000	0.000	0.000
295	A	841	GLY	0	-0.017	0.007	89.563	0.000	0.000	0.000	0.000	0.000	0.000
296	A	842	LYS	1	0.939	0.973	84.783	0.028	0.028	0.000	0.000	0.000	0.000
297	A	843	LYS	1	0.824	0.921	89.376	0.022	0.022	0.000	0.000	0.000	0.000
298	A	844	ASN	0	0.055	0.026	92.992	0.000	0.000	0.000	0.000	0.000	0.000
299	A	845	PRO	0	0.000	-0.001	94.637	0.000	0.000	0.000	0.000	0.000	0.000
300	A	846	GLU	-1	-0.868	-0.928	97.327	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	847	VAL	0	-0.018	0.004	97.232	0.001	0.001	0.000	0.000	0.000	0.000
302	A	848	LYS	1	0.968	0.971	100.121	0.018	0.018	0.000	0.000	0.000	0.000
303	A	849	SER	0	0.014	-0.006	101.952	0.000	0.000	0.000	0.000	0.000	0.000
304	A	850	PHE	0	-0.011	0.011	102.202	0.001	0.001	0.000	0.000	0.000	0.000
305	A	851	THR	0	0.012	-0.019	105.319	0.000	0.000	0.000	0.000	0.000	0.000
306	A	852	THR	0	-0.014	0.003	105.367	0.000	0.000	0.000	0.000	0.000	0.000
307	A	853	THR	0	-0.010	-0.022	107.449	0.000	0.000	0.000	0.000	0.000	0.000
308	A	854	ARG	1	0.873	0.946	107.368	0.018	0.018	0.000	0.000	0.000	0.000
309	A	855	THR	0	-0.023	-0.036	110.997	0.000	0.000	0.000	0.000	0.000	0.000
310	A	856	ALA	0	0.047	0.052	113.065	0.000	0.000	0.000	0.000	0.000	0.000
311	A	857	ASN	0	-0.052	-0.056	114.983	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:547:PRO)