FMO DATABASE

FMODB ID: K38M3

Calculation Name: 2D2S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D2S

Chain ID: A

ChEMBL ID:

UniProt ID: P38261

Base Structure: X-ray

Registration Date: 2023-03-13

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2478617.550217
FMO2-HF: Nuclear repulsion	2390473.000902
FMO2-HF: Total energy	-88144.549316
FMO2-MP2: Total energy	-88404.423141

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:525:ASP)

Summations of interaction energy for fragment #1(A:525:ASP)

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.
55.437	58.523	-0.022	-1.686	-1.378	0.005

Interaction energy analysis for fragmet #1(A:525:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.892 / q_NPA : -0.943

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	527	SER	0	-0.002	0.006	3.658	-0.736	2.350	-0.022	-1.686	-1.378	0.005
4	A	528	SER	0	0.037	-0.004	5.875	-1.227	-1.227	0.000	0.000	0.000	0.000
5	A	529	THR	0	0.074	0.029	9.443	-0.400	-0.400	0.000	0.000	0.000	0.000
6	A	530	ALA	0	0.016	0.020	7.731	-1.301	-1.301	0.000	0.000	0.000	0.000
7	A	531	GLN	0	-0.014	0.006	9.716	-1.161	-1.161	0.000	0.000	0.000	0.000
8	A	532	ARG	1	0.945	0.961	10.799	-17.561	-17.561	0.000	0.000	0.000	0.000
9	A	533	LEU	0	0.021	-0.001	12.389	-0.678	-0.678	0.000	0.000	0.000	0.000
10	A	534	LYS	1	0.995	0.996	8.627	-24.970	-24.970	0.000	0.000	0.000	0.000
11	A	535	PHE	0	0.022	0.001	13.270	-0.487	-0.487	0.000	0.000	0.000	0.000
12	A	536	LEU	0	-0.022	0.010	16.449	-0.812	-0.812	0.000	0.000	0.000	0.000
13	A	537	ASP	-1	-0.887	-0.923	15.597	14.915	14.915	0.000	0.000	0.000	0.000
14	A	538	GLU	-1	-0.941	-0.956	15.723	16.678	16.678	0.000	0.000	0.000	0.000
15	A	539	GLY	0	0.029	-0.001	18.822	-0.701	-0.701	0.000	0.000	0.000	0.000
16	A	540	VAL	0	0.021	-0.017	20.859	-0.655	-0.655	0.000	0.000	0.000	0.000
17	A	541	GLU	-1	-0.847	-0.916	19.287	13.450	13.450	0.000	0.000	0.000	0.000
18	A	542	GLU	-1	-0.944	-0.964	23.019	11.057	11.057	0.000	0.000	0.000	0.000
19	A	543	ILE	0	-0.006	0.003	25.015	-0.571	-0.571	0.000	0.000	0.000	0.000
20	A	544	ASP	-1	-0.854	-0.919	26.111	10.326	10.326	0.000	0.000	0.000	0.000
21	A	545	ILE	0	-0.083	-0.050	25.912	-0.439	-0.439	0.000	0.000	0.000	0.000
22	A	546	GLU	-1	-0.811	-0.938	29.275	9.177	9.177	0.000	0.000	0.000	0.000
23	A	547	LEU	0	0.002	0.010	31.194	-0.420	-0.420	0.000	0.000	0.000	0.000
24	A	548	ALA	0	-0.078	-0.021	31.826	-0.328	-0.328	0.000	0.000	0.000	0.000
25	A	549	ARG	1	0.799	0.907	29.758	-9.965	-9.965	0.000	0.000	0.000	0.000
26	A	550	LEU	0	-0.031	-0.020	35.593	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	551	ARG	1	0.897	0.975	32.659	-9.232	-9.232	0.000	0.000	0.000	0.000
28	A	552	PHE	0	0.031	-0.012	34.372	0.220	0.220	0.000	0.000	0.000	0.000
29	A	553	GLU	-1	-0.907	-0.940	35.299	8.277	8.277	0.000	0.000	0.000	0.000
30	A	554	SER	0	0.001	0.005	31.124	0.219	0.219	0.000	0.000	0.000	0.000
31	A	555	ALA	0	-0.014	0.001	30.723	0.291	0.291	0.000	0.000	0.000	0.000
32	A	556	VAL	0	0.015	0.000	30.466	0.267	0.267	0.000	0.000	0.000	0.000
33	A	557	GLU	-1	-0.950	-0.978	31.237	9.284	9.284	0.000	0.000	0.000	0.000
34	A	558	THR	0	0.007	-0.003	25.574	0.352	0.352	0.000	0.000	0.000	0.000
35	A	559	LEU	0	-0.040	-0.012	26.899	0.342	0.342	0.000	0.000	0.000	0.000
36	A	560	LEU	0	0.014	0.007	27.297	0.161	0.161	0.000	0.000	0.000	0.000
37	A	561	ASP	-1	-0.912	-0.930	24.709	12.053	12.053	0.000	0.000	0.000	0.000
38	A	562	ILE	0	-0.041	-0.038	21.460	0.477	0.477	0.000	0.000	0.000	0.000
39	A	563	GLU	-1	-0.833	-0.943	23.014	10.789	10.789	0.000	0.000	0.000	0.000
40	A	564	SER	0	-0.026	-0.011	25.612	-0.107	-0.107	0.000	0.000	0.000	0.000
41	A	565	GLN	0	-0.057	-0.030	20.201	0.995	0.995	0.000	0.000	0.000	0.000
42	A	566	LEU	0	-0.074	-0.035	19.555	0.613	0.613	0.000	0.000	0.000	0.000
43	A	567	GLU	-1	-0.942	-0.961	21.688	10.789	10.789	0.000	0.000	0.000	0.000
44	A	568	ASP	-1	-0.893	-0.927	21.332	12.474	12.474	0.000	0.000	0.000	0.000
45	A	569	LEU	0	-0.163	-0.085	16.065	0.642	0.642	0.000	0.000	0.000	0.000
46	A	570	SER	0	-0.088	-0.040	17.970	0.436	0.436	0.000	0.000	0.000	0.000
47	A	578	LEU	0	0.025	0.009	13.646	0.357	0.357	0.000	0.000	0.000	0.000
48	A	579	MET	0	0.014	0.003	12.896	-0.494	-0.494	0.000	0.000	0.000	0.000
49	A	580	LEU	0	0.023	0.009	10.562	-0.515	-0.515	0.000	0.000	0.000	0.000
50	A	581	LEU	0	0.071	0.044	13.972	-0.410	-0.410	0.000	0.000	0.000	0.000
51	A	582	ASN	0	0.008	-0.011	16.909	-0.169	-0.169	0.000	0.000	0.000	0.000
52	A	583	LEU	0	-0.012	-0.008	14.792	-0.547	-0.547	0.000	0.000	0.000	0.000
53	A	584	ILE	0	0.043	0.016	15.077	-0.401	-0.401	0.000	0.000	0.000	0.000
54	A	585	SER	0	-0.001	-0.008	18.905	-0.682	-0.682	0.000	0.000	0.000	0.000
55	A	586	LEU	0	-0.005	0.001	21.649	-0.517	-0.517	0.000	0.000	0.000	0.000
56	A	587	LYS	1	0.699	0.827	17.995	-14.858	-14.858	0.000	0.000	0.000	0.000
57	A	588	ILE	0	0.073	0.027	21.923	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	589	GLU	-1	-0.867	-0.923	24.967	9.432	9.432	0.000	0.000	0.000	0.000
59	A	590	GLN	0	-0.084	-0.040	25.662	-0.674	-0.674	0.000	0.000	0.000	0.000
60	A	591	ARG	1	0.850	0.922	23.014	-11.809	-11.809	0.000	0.000	0.000	0.000
61	A	592	ARG	1	0.890	0.966	28.426	-9.652	-9.652	0.000	0.000	0.000	0.000
62	A	593	GLU	-1	-0.970	-0.997	30.516	8.052	8.052	0.000	0.000	0.000	0.000
63	A	594	ALA	0	0.010	-0.003	31.166	-0.286	-0.286	0.000	0.000	0.000	0.000
64	A	595	ILE	0	-0.005	-0.007	30.325	-0.297	-0.297	0.000	0.000	0.000	0.000
65	A	596	SER	0	0.045	0.028	34.121	-0.324	-0.324	0.000	0.000	0.000	0.000
66	A	597	SER	0	-0.039	0.003	36.459	-0.347	-0.347	0.000	0.000	0.000	0.000
67	A	598	LYS	1	0.958	0.974	35.380	-8.455	-8.455	0.000	0.000	0.000	0.000
68	A	599	LEU	0	0.054	0.033	37.039	-0.235	-0.235	0.000	0.000	0.000	0.000
69	A	600	SER	0	0.000	-0.015	40.180	-0.252	-0.252	0.000	0.000	0.000	0.000
70	A	601	GLN	0	-0.042	-0.015	40.525	-0.176	-0.176	0.000	0.000	0.000	0.000
71	A	602	SER	0	-0.038	-0.012	41.881	-0.212	-0.212	0.000	0.000	0.000	0.000
72	A	603	ILE	0	0.011	0.011	43.596	-0.168	-0.168	0.000	0.000	0.000	0.000
73	A	604	LEU	0	-0.046	-0.048	45.957	-0.170	-0.170	0.000	0.000	0.000	0.000
74	A	605	SER	0	-0.109	-0.047	46.722	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	606	SER	0	-0.030	0.006	48.062	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	607	ASN	0	-0.019	-0.006	49.588	-0.132	-0.132	0.000	0.000	0.000	0.000
77	A	608	GLU	-1	-0.937	-0.974	50.311	6.011	6.011	0.000	0.000	0.000	0.000
78	A	609	ILE	0	0.030	0.004	51.194	0.103	0.103	0.000	0.000	0.000	0.000
79	A	610	VAL	0	0.059	0.021	47.788	0.110	0.110	0.000	0.000	0.000	0.000
80	A	611	HIS	0	0.019	0.008	45.672	0.053	0.053	0.000	0.000	0.000	0.000
81	A	612	LEU	0	0.014	0.014	46.221	0.132	0.132	0.000	0.000	0.000	0.000
82	A	613	LYS	1	0.837	0.956	47.113	-6.296	-6.296	0.000	0.000	0.000	0.000
83	A	614	SER	0	0.054	0.030	42.704	0.118	0.118	0.000	0.000	0.000	0.000
84	A	615	GLY	0	-0.009	0.014	42.057	0.162	0.162	0.000	0.000	0.000	0.000
85	A	616	THR	0	0.010	-0.048	42.214	0.110	0.110	0.000	0.000	0.000	0.000
86	A	617	GLU	-1	-0.854	-0.945	42.673	7.055	7.055	0.000	0.000	0.000	0.000
87	A	618	ASN	0	-0.035	-0.015	37.969	0.313	0.313	0.000	0.000	0.000	0.000
88	A	619	MET	0	0.010	0.009	38.162	0.245	0.245	0.000	0.000	0.000	0.000
89	A	620	ILE	0	-0.002	-0.010	39.582	0.068	0.068	0.000	0.000	0.000	0.000
90	A	621	LYS	1	0.910	0.965	35.876	-8.149	-8.149	0.000	0.000	0.000	0.000
91	A	622	LEU	0	0.018	0.007	33.426	0.202	0.202	0.000	0.000	0.000	0.000
92	A	623	GLY	0	-0.007	-0.006	35.418	0.181	0.181	0.000	0.000	0.000	0.000
93	A	624	LEU	0	-0.060	-0.025	36.495	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	625	PRO	0	0.042	0.007	40.342	-0.154	-0.154	0.000	0.000	0.000	0.000
95	A	626	GLU	-1	-0.914	-0.964	43.691	6.426	6.426	0.000	0.000	0.000	0.000
96	A	627	GLN	0	0.045	0.035	40.522	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	628	ALA	0	0.019	0.006	43.261	-0.081	-0.081	0.000	0.000	0.000	0.000
98	A	629	LEU	0	-0.033	-0.025	44.923	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	630	ASP	-1	-0.967	-0.991	47.451	6.084	6.084	0.000	0.000	0.000	0.000
100	A	631	LEU	0	-0.020	0.000	43.749	-0.110	-0.110	0.000	0.000	0.000	0.000
101	A	632	PHE	0	0.003	-0.008	48.135	-0.149	-0.149	0.000	0.000	0.000	0.000
102	A	633	LEU	0	0.015	-0.003	49.721	-0.127	-0.127	0.000	0.000	0.000	0.000
103	A	634	GLN	0	0.033	0.036	49.685	-0.188	-0.188	0.000	0.000	0.000	0.000
104	A	635	ASN	0	-0.012	0.014	50.543	-0.171	-0.171	0.000	0.000	0.000	0.000
105	A	636	ARG	1	0.885	0.946	52.725	-5.749	-5.749	0.000	0.000	0.000	0.000
106	A	637	SER	0	0.020	-0.003	55.699	-0.132	-0.132	0.000	0.000	0.000	0.000
107	A	638	ASN	0	0.023	0.005	53.209	-0.175	-0.175	0.000	0.000	0.000	0.000
108	A	639	PHE	0	-0.006	0.001	56.517	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	640	ILE	0	-0.047	-0.038	58.107	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	641	GLN	0	-0.027	-0.013	59.695	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	642	ASP	-1	-0.871	-0.935	57.815	5.219	5.219	0.000	0.000	0.000	0.000
112	A	643	LEU	0	-0.058	-0.038	61.079	-0.092	-0.092	0.000	0.000	0.000	0.000
113	A	644	ILE	0	-0.049	-0.035	63.716	-0.101	-0.101	0.000	0.000	0.000	0.000
114	A	645	LEU	0	-0.010	-0.005	62.788	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	646	GLN	0	-0.065	0.002	63.733	-0.112	-0.112	0.000	0.000	0.000	0.000
116	A	647	ILE	0	-0.093	-0.048	66.909	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	648	GLY	0	-0.018	-0.009	70.553	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	649	SER	0	-0.030	-0.036	73.700	0.006	0.006	0.000	0.000	0.000	0.000
119	A	650	VAL	0	-0.032	-0.006	74.544	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	651	ASP	-1	-0.916	-0.929	76.199	4.106	4.106	0.000	0.000	0.000	0.000
121	A	652	ASN	0	0.030	-0.022	78.565	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	653	PRO	0	0.084	0.044	79.311	0.057	0.057	0.000	0.000	0.000	0.000
123	A	654	THR	0	0.014	0.000	79.125	0.052	0.052	0.000	0.000	0.000	0.000
124	A	655	ASN	0	-0.056	-0.036	77.886	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	656	TYR	0	0.056	0.046	71.214	0.048	0.048	0.000	0.000	0.000	0.000
126	A	657	LEU	0	0.064	0.027	73.959	0.064	0.064	0.000	0.000	0.000	0.000
127	A	658	THR	0	-0.025	-0.014	73.843	0.049	0.049	0.000	0.000	0.000	0.000
128	A	659	GLN	0	0.011	0.020	69.314	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	660	LEU	0	0.013	-0.008	69.734	0.072	0.072	0.000	0.000	0.000	0.000
130	A	661	ALA	0	-0.004	-0.002	68.948	0.073	0.073	0.000	0.000	0.000	0.000
131	A	662	VAL	0	-0.001	-0.014	68.142	0.062	0.062	0.000	0.000	0.000	0.000
132	A	663	ILE	0	0.021	0.029	64.561	0.066	0.066	0.000	0.000	0.000	0.000
133	A	664	ARG	1	0.914	0.961	63.324	-4.761	-4.761	0.000	0.000	0.000	0.000
134	A	665	PHE	0	0.030	0.007	64.168	0.068	0.068	0.000	0.000	0.000	0.000
135	A	666	GLN	0	-0.002	0.008	64.879	0.049	0.049	0.000	0.000	0.000	0.000
136	A	667	THR	0	-0.080	-0.047	59.087	0.087	0.087	0.000	0.000	0.000	0.000
137	A	668	ILE	0	-0.009	0.004	59.992	0.094	0.094	0.000	0.000	0.000	0.000
138	A	669	LYS	1	0.917	0.963	60.724	-4.774	-4.774	0.000	0.000	0.000	0.000
139	A	670	LYS	1	0.974	0.995	58.124	-5.220	-5.220	0.000	0.000	0.000	0.000
140	A	671	THR	0	-0.042	-0.023	55.147	0.118	0.118	0.000	0.000	0.000	0.000
141	A	672	VAL	0	0.002	0.011	55.862	0.101	0.101	0.000	0.000	0.000	0.000
142	A	673	GLU	-1	-0.878	-0.971	56.945	5.172	5.172	0.000	0.000	0.000	0.000
143	A	674	ASP	-1	-0.889	-0.948	53.289	5.779	5.779	0.000	0.000	0.000	0.000
144	A	675	PHE	0	-0.030	-0.015	51.619	0.129	0.129	0.000	0.000	0.000	0.000
145	A	676	GLN	0	-0.046	-0.024	52.512	0.049	0.049	0.000	0.000	0.000	0.000
146	A	677	ASP	-1	-0.936	-0.975	51.898	6.168	6.168	0.000	0.000	0.000	0.000
147	A	678	ILE	0	-0.028	-0.004	47.178	0.129	0.129	0.000	0.000	0.000	0.000
148	A	679	PHE	0	-0.004	0.010	46.917	0.137	0.137	0.000	0.000	0.000	0.000
149	A	680	LYS	1	0.947	0.978	48.229	-6.337	-6.337	0.000	0.000	0.000	0.000
150	A	681	GLU	-1	-0.977	-1.001	46.835	6.690	6.690	0.000	0.000	0.000	0.000
151	A	682	LEU	0	0.005	0.022	45.183	0.107	0.107	0.000	0.000	0.000	0.000
152	A	683	GLY	0	0.003	0.010	47.532	0.079	0.079	0.000	0.000	0.000	0.000
153	A	684	ALA	0	-0.040	-0.029	49.924	-0.085	-0.085	0.000	0.000	0.000	0.000
154	A	685	LYS	1	1.007	0.995	48.920	-6.223	-6.223	0.000	0.000	0.000	0.000
155	A	686	ILE	0	0.093	0.048	46.620	-0.099	-0.099	0.000	0.000	0.000	0.000
156	A	687	SER	0	0.015	-0.007	50.675	-0.049	-0.049	0.000	0.000	0.000	0.000
157	A	688	SER	0	-0.086	-0.030	53.976	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	689	ILE	0	0.049	0.019	51.139	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	690	LEU	0	-0.006	0.007	54.305	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	691	VAL	0	-0.014	-0.024	55.482	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	692	ASP	-1	-0.872	-0.928	56.920	5.307	5.307	0.000	0.000	0.000	0.000
162	A	693	TRP	0	0.042	0.026	56.079	-0.079	-0.079	0.000	0.000	0.000	0.000
163	A	694	CYS	0	-0.067	-0.032	58.200	-0.101	-0.101	0.000	0.000	0.000	0.000
164	A	695	SER	0	-0.034	-0.022	60.975	-0.142	-0.142	0.000	0.000	0.000	0.000
165	A	696	ASP	-1	-0.853	-0.926	59.804	5.037	5.037	0.000	0.000	0.000	0.000
166	A	697	GLU	-1	-0.838	-0.911	59.849	5.029	5.029	0.000	0.000	0.000	0.000
167	A	698	VAL	0	-0.070	-0.033	63.075	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	699	ASP	-1	-0.862	-0.940	65.317	4.626	4.626	0.000	0.000	0.000	0.000
169	A	700	ASN	0	-0.102	-0.067	61.993	-0.126	-0.126	0.000	0.000	0.000	0.000
170	A	701	HIS	0	-0.017	-0.001	66.353	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	702	PHE	0	0.044	0.012	68.887	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	703	LYS	1	0.959	0.993	65.001	-4.798	-4.798	0.000	0.000	0.000	0.000
173	A	704	LEU	0	-0.038	-0.028	67.094	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	705	ILE	0	-0.049	-0.014	71.140	-0.061	-0.061	0.000	0.000	0.000	0.000
175	A	706	ASP	-1	-0.876	-0.958	73.464	4.162	4.162	0.000	0.000	0.000	0.000
176	A	707	LYS	1	0.854	0.936	70.636	-4.417	-4.417	0.000	0.000	0.000	0.000
177	A	708	GLN	0	0.102	0.043	73.997	-0.101	-0.101	0.000	0.000	0.000	0.000
178	A	709	LEU	0	-0.114	-0.043	77.220	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	710	LEU	0	-0.055	-0.031	76.507	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	711	ASN	0	-0.072	-0.051	79.919	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	712	ASP	-1	-0.873	-0.945	82.307	3.623	3.623	0.000	0.000	0.000	0.000
182	A	713	GLU	-1	-0.946	-0.966	83.718	3.728	3.728	0.000	0.000	0.000	0.000
183	A	714	MET	0	-0.047	0.017	81.953	0.013	0.013	0.000	0.000	0.000	0.000
184	A	715	LEU	0	0.004	0.018	79.263	0.063	0.063	0.000	0.000	0.000	0.000
185	A	716	SER	0	0.019	0.002	82.112	-0.069	-0.069	0.000	0.000	0.000	0.000
186	A	717	PRO	0	0.047	0.002	82.679	0.054	0.054	0.000	0.000	0.000	0.000
187	A	718	GLY	0	-0.049	-0.018	83.626	0.003	0.003	0.000	0.000	0.000	0.000
188	A	719	SER	0	-0.001	-0.002	79.046	0.022	0.022	0.000	0.000	0.000	0.000
189	A	720	ILE	0	0.017	0.020	78.367	0.060	0.060	0.000	0.000	0.000	0.000
190	A	721	LYS	1	0.967	0.977	78.595	-3.717	-3.717	0.000	0.000	0.000	0.000
191	A	722	SER	0	-0.040	0.002	76.457	0.054	0.054	0.000	0.000	0.000	0.000
192	A	723	SER	0	0.089	0.019	74.256	0.066	0.066	0.000	0.000	0.000	0.000
193	A	724	ARG	1	0.880	0.901	73.943	-4.010	-4.010	0.000	0.000	0.000	0.000
194	A	725	LYS	1	0.986	1.005	74.424	-4.137	-4.137	0.000	0.000	0.000	0.000
195	A	726	GLN	0	-0.074	-0.041	69.915	0.102	0.102	0.000	0.000	0.000	0.000
196	A	727	ILE	0	0.017	0.010	70.220	0.062	0.062	0.000	0.000	0.000	0.000
197	A	728	ASP	-1	-0.924	-0.967	70.512	4.265	4.265	0.000	0.000	0.000	0.000
198	A	729	GLY	0	-0.046	-0.030	70.490	0.039	0.039	0.000	0.000	0.000	0.000
199	A	730	LEU	0	0.026	0.013	65.000	0.063	0.063	0.000	0.000	0.000	0.000
200	A	731	LYS	1	0.871	0.949	66.050	-4.343	-4.343	0.000	0.000	0.000	0.000
201	A	732	ALA	0	-0.089	-0.033	66.791	0.029	0.029	0.000	0.000	0.000	0.000
202	A	733	VAL	0	-0.030	-0.006	61.339	0.043	0.043	0.000	0.000	0.000	0.000
203	A	734	GLY	0	0.008	0.006	62.175	0.070	0.070	0.000	0.000	0.000	0.000
204	A	735	LEU	0	-0.011	-0.012	61.397	0.011	0.011	0.000	0.000	0.000	0.000
205	A	736	ASP	-1	-0.884	-0.955	65.457	4.375	4.375	0.000	0.000	0.000	0.000
206	A	737	PHE	0	0.063	0.015	63.663	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	738	VAL	0	-0.013	-0.013	69.443	-0.039	-0.039	0.000	0.000	0.000	0.000
208	A	739	TYR	0	0.034	0.012	66.948	-0.046	-0.046	0.000	0.000	0.000	0.000
209	A	740	LYS	1	0.928	0.985	66.058	-4.768	-4.768	0.000	0.000	0.000	0.000
210	A	741	LEU	0	-0.036	0.023	72.260	-0.044	-0.044	0.000	0.000	0.000	0.000
211	A	742	ASP	-1	-0.831	-0.918	74.768	4.016	4.016	0.000	0.000	0.000	0.000
212	A	743	GLU	-1	-0.952	-0.973	73.000	4.263	4.263	0.000	0.000	0.000	0.000
213	A	744	PHE	0	0.003	-0.001	74.671	-0.059	-0.059	0.000	0.000	0.000	0.000
214	A	745	ILE	0	-0.036	-0.006	76.658	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	746	LYS	1	0.955	0.981	79.774	-4.000	-4.000	0.000	0.000	0.000	0.000
216	A	747	LYS	1	0.935	0.967	75.739	-4.167	-4.167	0.000	0.000	0.000	0.000
217	A	748	ASN	0	-0.028	-0.021	77.975	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	749	SER	0	0.010	0.001	82.158	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	750	ASP	-1	-0.944	-0.983	85.247	3.599	3.599	0.000	0.000	0.000	0.000
220	A	751	LYS	1	0.862	0.948	80.736	-3.899	-3.899	0.000	0.000	0.000	0.000
221	A	752	ILE	0	0.034	0.030	81.790	0.036	0.036	0.000	0.000	0.000	0.000
222	A	753	ARG	1	0.968	0.983	85.239	-3.408	-3.408	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:525:ASP)