FMO DATABASE

FMODB ID: MVVVZ

Calculation Name: 4F2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F2H

Chain ID: A

ChEMBL ID:

UniProt ID: P32917

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2235367.357704
FMO2-HF: Nuclear repulsion	2159702.07255
FMO2-HF: Total energy	-75665.285155
FMO2-MP2: Total energy	-75888.863039

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:584:SER)

Summations of interaction energy for fragment #1(A:584:SER)

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.
-23.674	-23.331	22.337	-12.445	-10.235	-0.071

Interaction energy analysis for fragmet #1(A:584:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.002

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	586	VAL	0	0.028	0.005	2.588	-5.727	-2.839	1.248	-1.809	-2.326	0.011
4	A	587	ASP	-1	-0.773	-0.884	1.888	-20.071	-23.832	21.071	-10.174	-7.137	-0.083
5	A	588	SER	0	-0.044	-0.017	3.512	1.110	2.177	0.019	-0.445	-0.641	0.001
6	A	589	ILE	0	-0.021	-0.007	5.422	0.238	0.238	0.000	0.000	0.000	0.000
7	A	590	GLN	0	0.050	0.013	6.794	0.339	0.339	0.000	0.000	0.000	0.000
8	A	591	SER	0	0.052	0.067	6.568	0.133	0.133	0.000	0.000	0.000	0.000
9	A	592	VAL	0	-0.014	0.011	9.079	0.209	0.209	0.000	0.000	0.000	0.000
10	A	593	LEU	0	-0.001	0.000	11.428	0.067	0.067	0.000	0.000	0.000	0.000
11	A	594	THR	0	-0.002	-0.032	11.101	0.062	0.062	0.000	0.000	0.000	0.000
12	A	595	THR	0	-0.003	-0.007	12.157	0.071	0.071	0.000	0.000	0.000	0.000
13	A	596	ILE	0	-0.026	-0.021	14.582	0.072	0.072	0.000	0.000	0.000	0.000
14	A	597	SER	0	-0.029	0.006	16.485	0.055	0.055	0.000	0.000	0.000	0.000
15	A	598	SER	0	0.038	-0.011	16.506	0.039	0.039	0.000	0.000	0.000	0.000
16	A	599	ILE	0	0.017	-0.004	17.792	0.041	0.041	0.000	0.000	0.000	0.000
17	A	600	LEU	0	-0.022	-0.008	20.500	0.039	0.039	0.000	0.000	0.000	0.000
18	A	601	SER	0	-0.024	-0.023	21.751	0.039	0.039	0.000	0.000	0.000	0.000
19	A	602	LEU	0	0.010	0.017	23.152	0.023	0.023	0.000	0.000	0.000	0.000
20	A	603	LYS	1	0.872	0.918	23.908	0.200	0.200	0.000	0.000	0.000	0.000
21	A	604	ARG	1	0.931	0.985	25.220	0.192	0.192	0.000	0.000	0.000	0.000
22	A	605	GLU	-1	-0.853	-0.908	28.257	-0.155	-0.155	0.000	0.000	0.000	0.000
23	A	606	LYS	1	0.862	0.937	30.257	0.117	0.117	0.000	0.000	0.000	0.000
24	A	607	PRO	0	-0.008	0.005	28.480	0.006	0.006	0.000	0.000	0.000	0.000
25	A	608	ASP	-1	-0.808	-0.889	31.753	-0.116	-0.116	0.000	0.000	0.000	0.000
26	A	609	ASN	0	-0.054	-0.051	32.913	0.004	0.004	0.000	0.000	0.000	0.000
27	A	610	LEU	0	0.001	0.005	25.810	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	611	ALA	0	0.018	0.016	28.715	0.012	0.012	0.000	0.000	0.000	0.000
29	A	612	ILE	0	-0.020	-0.020	23.557	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	613	ILE	0	-0.009	-0.005	24.880	0.017	0.017	0.000	0.000	0.000	0.000
31	A	614	LEU	0	-0.007	-0.008	21.504	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	615	GLN	0	0.003	-0.017	21.592	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	616	ILE	0	0.021	0.000	20.187	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	617	ASP	-1	-0.831	-0.908	18.827	-0.392	-0.392	0.000	0.000	0.000	0.000
35	A	618	PHE	0	0.116	0.015	19.307	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	619	THR	0	-0.092	-0.030	20.586	0.019	0.019	0.000	0.000	0.000	0.000
37	A	620	LYS	1	0.868	0.933	15.442	0.632	0.632	0.000	0.000	0.000	0.000
38	A	621	LEU	0	-0.081	-0.021	15.066	-0.077	-0.077	0.000	0.000	0.000	0.000
39	A	622	LYS	1	0.832	0.895	11.449	0.291	0.291	0.000	0.000	0.000	0.000
40	A	623	GLU	-1	-0.789	-0.849	14.065	-0.232	-0.232	0.000	0.000	0.000	0.000
41	A	624	GLU	-1	-0.734	-0.874	17.688	-0.283	-0.283	0.000	0.000	0.000	0.000
42	A	625	ASP	-1	-0.893	-0.931	19.579	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	626	SER	0	0.030	-0.013	16.521	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	627	LEU	0	-0.102	-0.062	18.743	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	628	ILE	0	0.009	0.003	22.078	0.012	0.012	0.000	0.000	0.000	0.000
46	A	629	VAL	0	0.043	0.028	18.999	0.013	0.013	0.000	0.000	0.000	0.000
47	A	630	VAL	0	0.012	0.025	20.470	0.001	0.001	0.000	0.000	0.000	0.000
48	A	631	TYR	0	-0.044	-0.010	22.649	0.007	0.007	0.000	0.000	0.000	0.000
49	A	632	ASN	0	0.037	0.004	24.491	0.013	0.013	0.000	0.000	0.000	0.000
50	A	633	SER	0	-0.020	-0.035	22.064	0.005	0.005	0.000	0.000	0.000	0.000
51	A	634	LEU	0	-0.036	-0.017	24.454	0.006	0.006	0.000	0.000	0.000	0.000
52	A	635	LYS	1	0.864	0.920	26.963	0.141	0.141	0.000	0.000	0.000	0.000
53	A	636	ALA	0	0.033	0.045	26.646	0.010	0.010	0.000	0.000	0.000	0.000
54	A	637	LEU	0	0.037	0.003	24.472	0.010	0.010	0.000	0.000	0.000	0.000
55	A	638	THR	0	-0.120	-0.074	28.597	0.008	0.008	0.000	0.000	0.000	0.000
56	A	639	ILE	0	-0.022	-0.004	30.938	0.010	0.010	0.000	0.000	0.000	0.000
57	A	640	LYS	1	0.865	0.961	29.933	0.147	0.147	0.000	0.000	0.000	0.000
58	A	641	PHE	0	-0.029	-0.031	28.299	0.004	0.004	0.000	0.000	0.000	0.000
59	A	642	ALA	0	0.090	0.046	33.128	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	643	ARG	1	0.813	0.885	35.789	0.126	0.126	0.000	0.000	0.000	0.000
61	A	644	LEU	0	0.039	0.048	28.313	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	645	GLN	0	-0.047	-0.028	31.547	0.005	0.005	0.000	0.000	0.000	0.000
63	A	646	PHE	0	-0.007	0.002	28.418	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	647	CYS	0	-0.045	-0.028	28.062	0.013	0.013	0.000	0.000	0.000	0.000
65	A	648	PHE	0	0.042	0.044	24.916	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	649	VAL	0	0.016	0.025	25.593	0.020	0.020	0.000	0.000	0.000	0.000
67	A	650	ASP	-1	-0.682	-0.848	25.393	-0.302	-0.302	0.000	0.000	0.000	0.000
68	A	651	ARG	1	0.884	0.930	21.855	0.323	0.323	0.000	0.000	0.000	0.000
69	A	652	ASN	0	-0.103	-0.053	23.929	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	653	ASN	0	0.018	0.003	26.513	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	654	TYR	0	-0.003	-0.004	27.685	0.017	0.017	0.000	0.000	0.000	0.000
72	A	655	VAL	0	0.005	0.002	29.604	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	656	LEU	0	-0.052	-0.020	27.565	0.014	0.014	0.000	0.000	0.000	0.000
74	A	657	ASP	-1	-0.783	-0.895	31.300	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	658	TYR	0	-0.013	-0.014	31.545	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	659	GLY	0	0.035	0.040	33.163	0.014	0.014	0.000	0.000	0.000	0.000
77	A	660	SER	0	0.032	-0.003	33.643	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	661	VAL	0	0.044	0.016	29.488	0.005	0.005	0.000	0.000	0.000	0.000
79	A	662	LEU	0	-0.010	0.006	32.554	0.006	0.006	0.000	0.000	0.000	0.000
80	A	663	HIS	0	0.012	0.001	35.288	0.002	0.002	0.000	0.000	0.000	0.000
81	A	664	LYS	1	0.790	0.884	34.998	0.155	0.155	0.000	0.000	0.000	0.000
82	A	665	ILE	0	-0.019	0.004	29.721	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	666	ASP	-1	-0.806	-0.883	33.583	-0.113	-0.113	0.000	0.000	0.000	0.000
84	A	667	SER	0	-0.020	-0.002	33.729	0.006	0.006	0.000	0.000	0.000	0.000
85	A	668	LEU	0	0.020	0.013	26.127	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	669	ASP	-1	-0.827	-0.927	29.463	-0.129	-0.129	0.000	0.000	0.000	0.000
87	A	670	SER	0	-0.030	-0.010	31.425	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	671	ILE	0	-0.014	-0.006	25.424	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	672	SER	0	-0.040	-0.021	27.415	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	673	ASN	0	0.047	-0.004	28.466	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	674	LEU	0	-0.075	-0.027	28.962	0.000	0.000	0.000	0.000	0.000	0.000
92	A	675	LYS	1	0.833	0.910	24.392	0.208	0.208	0.000	0.000	0.000	0.000
93	A	676	SER	0	-0.059	-0.028	28.428	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	677	LYS	1	0.907	0.976	31.524	0.172	0.172	0.000	0.000	0.000	0.000
95	A	678	SER	0	0.020	0.013	32.392	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	679	SER	0	-0.042	-0.059	33.369	0.007	0.007	0.000	0.000	0.000	0.000
97	A	680	SER	0	0.015	0.007	35.017	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	681	THR	0	0.003	0.008	34.938	0.006	0.006	0.000	0.000	0.000	0.000
99	A	682	GLN	0	-0.030	-0.007	30.239	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	683	PHE	0	-0.002	0.002	27.143	0.012	0.012	0.000	0.000	0.000	0.000
101	A	684	SER	0	0.040	0.017	30.172	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	685	PRO	0	0.030	0.015	28.547	0.013	0.013	0.000	0.000	0.000	0.000
103	A	686	ILE	0	0.062	0.007	31.157	0.010	0.010	0.000	0.000	0.000	0.000
104	A	687	TRP	0	0.014	0.040	31.918	0.006	0.006	0.000	0.000	0.000	0.000
105	A	688	LEU	0	0.048	0.033	29.602	0.009	0.009	0.000	0.000	0.000	0.000
106	A	689	LYS	1	0.864	0.927	33.657	0.160	0.160	0.000	0.000	0.000	0.000
107	A	690	ASN	0	-0.003	-0.010	35.471	0.008	0.008	0.000	0.000	0.000	0.000
108	A	691	THR	0	-0.068	-0.028	36.195	0.010	0.010	0.000	0.000	0.000	0.000
109	A	692	LEU	0	-0.078	-0.052	33.489	0.004	0.004	0.000	0.000	0.000	0.000
110	A	693	TYR	0	-0.101	-0.070	34.276	0.001	0.001	0.000	0.000	0.000	0.000
111	A	694	PRO	0	0.024	0.013	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	695	GLU	-1	-0.908	-0.947	42.347	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	696	ASN	0	-0.071	-0.026	40.357	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	697	ILE	0	0.003	-0.008	35.663	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	698	HIS	0	0.003	0.006	38.927	0.002	0.002	0.000	0.000	0.000	0.000
116	A	699	GLU	-1	-0.793	-0.852	36.137	-0.137	-0.137	0.000	0.000	0.000	0.000
117	A	700	HIS	1	0.845	0.908	33.564	0.123	0.123	0.000	0.000	0.000	0.000
118	A	701	LEU	0	0.015	0.016	31.169	0.000	0.000	0.000	0.000	0.000	0.000
119	A	702	GLY	0	-0.012	-0.006	28.099	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	703	ILE	0	-0.028	-0.018	25.700	0.005	0.005	0.000	0.000	0.000	0.000
121	A	704	VAL	0	0.034	0.016	21.180	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	705	ALA	0	-0.009	0.007	21.777	0.016	0.016	0.000	0.000	0.000	0.000
123	A	706	VAL	0	0.022	0.017	16.908	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	707	SER	0	0.004	-0.006	17.555	0.046	0.046	0.000	0.000	0.000	0.000
125	A	708	ASN	0	0.061	0.040	14.992	-0.052	-0.052	0.000	0.000	0.000	0.000
126	A	709	SER	0	-0.049	-0.010	15.998	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	710	ASN	0	0.028	-0.018	17.238	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	711	MET	0	0.016	0.023	15.411	0.057	0.057	0.000	0.000	0.000	0.000
129	A	712	GLU	-1	-0.886	-0.931	18.623	-0.349	-0.349	0.000	0.000	0.000	0.000
130	A	713	ALA	0	0.049	0.014	22.215	0.012	0.012	0.000	0.000	0.000	0.000
131	A	714	LYS	1	0.905	0.948	23.769	0.259	0.259	0.000	0.000	0.000	0.000
132	A	715	LYS	1	0.873	0.942	23.989	0.332	0.332	0.000	0.000	0.000	0.000
133	A	716	SER	0	0.041	0.046	19.655	0.001	0.001	0.000	0.000	0.000	0.000
134	A	717	ILE	0	0.057	0.014	22.110	0.023	0.023	0.000	0.000	0.000	0.000
135	A	718	LEU	0	-0.010	0.012	16.873	0.028	0.028	0.000	0.000	0.000	0.000
136	A	719	PHE	0	0.008	-0.006	19.043	0.013	0.013	0.000	0.000	0.000	0.000
137	A	720	GLN	0	-0.035	-0.009	22.776	0.054	0.054	0.000	0.000	0.000	0.000
138	A	721	ASP	-1	-0.785	-0.864	25.595	-0.256	-0.256	0.000	0.000	0.000	0.000
139	A	722	TYR	0	-0.004	-0.039	24.262	0.028	0.028	0.000	0.000	0.000	0.000
140	A	723	ARG	1	0.917	0.919	28.882	0.243	0.243	0.000	0.000	0.000	0.000
141	A	724	CYS	0	-0.067	0.012	31.124	0.011	0.011	0.000	0.000	0.000	0.000
142	A	725	PHE	0	0.044	-0.006	30.909	0.010	0.010	0.000	0.000	0.000	0.000
143	A	726	THR	0	-0.119	-0.056	32.502	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	727	SER	0	0.011	0.011	33.617	0.006	0.006	0.000	0.000	0.000	0.000
145	A	728	PHE	0	0.042	0.005	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	729	GLY	0	0.009	-0.003	37.971	0.001	0.001	0.000	0.000	0.000	0.000
147	A	730	ARG	1	0.787	0.902	31.456	0.154	0.154	0.000	0.000	0.000	0.000
148	A	731	ARG	1	0.983	0.978	30.130	0.176	0.176	0.000	0.000	0.000	0.000
149	A	732	ARG	1	0.774	0.862	24.157	0.308	0.308	0.000	0.000	0.000	0.000
150	A	733	PRO	0	0.008	0.018	27.681	0.015	0.015	0.000	0.000	0.000	0.000
151	A	734	ASN	0	0.001	0.007	26.798	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	735	GLU	-1	-0.820	-0.919	23.652	-0.315	-0.315	0.000	0.000	0.000	0.000
153	A	736	LEU	0	0.014	0.007	18.364	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	737	LYS	1	0.847	0.932	19.080	0.427	0.427	0.000	0.000	0.000	0.000
155	A	738	ILE	0	0.010	-0.004	13.980	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	739	LYS	1	0.844	0.914	12.223	1.315	1.315	0.000	0.000	0.000	0.000
157	A	740	VAL	0	-0.031	-0.016	11.921	-0.185	-0.185	0.000	0.000	0.000	0.000
158	A	741	GLY	0	-0.006	-0.011	9.249	0.159	0.159	0.000	0.000	0.000	0.000
159	A	742	TYR	0	-0.025	-0.030	4.616	-0.251	-0.102	-0.001	-0.017	-0.131	0.000
160	A	743	LEU	0	-0.038	-0.013	7.771	0.427	0.427	0.000	0.000	0.000	0.000
161	A	744	ASN	0	-0.025	-0.011	7.049	-0.433	-0.433	0.000	0.000	0.000	0.000
162	A	745	VAL	0	-0.053	-0.033	9.540	0.237	0.237	0.000	0.000	0.000	0.000
163	A	746	ASP	-1	-0.792	-0.859	12.567	-0.786	-0.786	0.000	0.000	0.000	0.000
164	A	747	TYR	0	-0.032	-0.041	14.178	0.092	0.092	0.000	0.000	0.000	0.000
165	A	748	SER	0	-0.002	-0.029	15.351	0.039	0.039	0.000	0.000	0.000	0.000
166	A	749	ASP	-1	-0.874	-0.893	17.656	-0.385	-0.385	0.000	0.000	0.000	0.000
167	A	750	LYS	1	0.792	0.864	20.318	0.473	0.473	0.000	0.000	0.000	0.000
168	A	751	ILE	0	-0.068	-0.031	17.487	0.018	0.018	0.000	0.000	0.000	0.000
169	A	752	ASP	-1	-0.767	-0.876	19.477	-0.402	-0.402	0.000	0.000	0.000	0.000
170	A	753	GLU	-1	-0.959	-0.962	16.902	-0.347	-0.347	0.000	0.000	0.000	0.000
171	A	754	LEU	0	-0.038	-0.017	13.910	0.035	0.035	0.000	0.000	0.000	0.000
172	A	755	VAL	0	-0.012	-0.005	12.627	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	756	GLU	-1	-0.813	-0.910	8.901	-2.186	-2.186	0.000	0.000	0.000	0.000
174	A	757	ALA	0	0.013	0.012	9.037	-0.126	-0.126	0.000	0.000	0.000	0.000
175	A	758	SER	0	0.030	0.014	7.017	0.007	0.007	0.000	0.000	0.000	0.000
176	A	759	SER	0	0.017	0.001	9.020	0.210	0.210	0.000	0.000	0.000	0.000
177	A	760	TRP	0	0.011	0.003	12.400	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	761	THR	0	0.032	0.008	14.489	0.021	0.021	0.000	0.000	0.000	0.000
179	A	762	PHE	0	0.050	0.021	12.097	0.020	0.020	0.000	0.000	0.000	0.000
180	A	763	VAL	0	0.007	0.020	13.735	0.055	0.055	0.000	0.000	0.000	0.000
181	A	764	LEU	0	0.004	0.007	15.952	0.054	0.054	0.000	0.000	0.000	0.000
182	A	765	GLU	-1	-0.792	-0.876	17.703	-0.159	-0.159	0.000	0.000	0.000	0.000
183	A	766	THR	0	-0.017	-0.026	15.869	0.047	0.047	0.000	0.000	0.000	0.000
184	A	767	LEU	0	-0.041	-0.009	18.447	0.035	0.035	0.000	0.000	0.000	0.000
185	A	768	CYS	0	-0.040	-0.027	20.897	0.031	0.031	0.000	0.000	0.000	0.000
186	A	769	TYR	0	0.007	-0.007	18.724	0.031	0.031	0.000	0.000	0.000	0.000
187	A	770	SER	0	-0.061	-0.026	20.729	0.020	0.020	0.000	0.000	0.000	0.000
188	A	771	PHE	0	-0.051	-0.038	23.260	0.015	0.015	0.000	0.000	0.000	0.000
189	A	772	GLY	0	-0.016	-0.003	26.095	0.012	0.012	0.000	0.000	0.000	0.000
190	A	773	LEU	0	-0.043	-0.006	26.446	0.011	0.011	0.000	0.000	0.000	0.000
191	A	774	SER	0	0.004	0.008	24.345	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:584:SER)