FMO DATABASE

FMODB ID: 89L8Y

Calculation Name: 1W8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W8A

Chain ID: A

ChEMBL ID:

UniProt ID: P24014

Base Structure: X-ray

Registration Date: 2023-09-24

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2065306.740709
FMO2-HF: Nuclear repulsion	1988495.492365
FMO2-HF: Total energy	-76811.248344
FMO2-MP2: Total energy	-77028.074461

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:542:ASP)

Summations of interaction energy for fragment #1(A:542: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.
28.873	32.687	0.177	-1.78	-2.211	0.014

Interaction energy analysis for fragmet #1(A:542:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -0.997

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	544	PRO	0	0.003	0.010	3.813	-2.791	-1.292	-0.021	-0.652	-0.826	0.002
4	A	545	ALA	0	0.004	-0.004	6.277	-2.167	-2.167	0.000	0.000	0.000	0.000
5	A	546	MET	0	-0.048	-0.015	7.679	-1.035	-1.035	0.000	0.000	0.000	0.000
6	A	547	CYS	0	-0.075	-0.045	9.007	-0.948	-0.948	0.000	0.000	0.000	0.000
7	A	548	HIS	0	-0.033	-0.038	9.180	1.450	1.450	0.000	0.000	0.000	0.000
8	A	550	GLU	-1	-0.820	-0.865	8.489	21.775	21.775	0.000	0.000	0.000	0.000
9	A	551	GLY	0	0.019	0.009	9.782	-0.737	-0.737	0.000	0.000	0.000	0.000
10	A	552	THR	0	-0.020	-0.013	8.266	2.711	2.711	0.000	0.000	0.000	0.000
11	A	553	THR	0	-0.017	-0.028	10.194	0.254	0.254	0.000	0.000	0.000	0.000
12	A	554	VAL	0	0.020	0.003	7.936	1.626	1.626	0.000	0.000	0.000	0.000
13	A	555	ASP	-1	-0.832	-0.892	10.898	16.594	16.594	0.000	0.000	0.000	0.000
14	A	557	THR	0	-0.045	-0.034	14.003	-1.261	-1.261	0.000	0.000	0.000	0.000
15	A	558	GLY	0	0.045	0.031	17.447	0.247	0.247	0.000	0.000	0.000	0.000
16	A	559	ARG	1	0.766	0.879	12.534	-19.903	-19.903	0.000	0.000	0.000	0.000
17	A	560	GLY	0	0.023	0.021	17.417	0.058	0.058	0.000	0.000	0.000	0.000
18	A	561	LEU	0	-0.039	-0.022	13.796	-0.275	-0.275	0.000	0.000	0.000	0.000
19	A	562	LYS	1	0.860	0.916	17.925	-13.946	-13.946	0.000	0.000	0.000	0.000
20	A	563	GLU	-1	-0.933	-0.967	16.045	16.356	16.356	0.000	0.000	0.000	0.000
21	A	564	ILE	0	-0.030	-0.016	13.012	0.571	0.571	0.000	0.000	0.000	0.000
22	A	565	PRO	0	0.031	0.011	9.736	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	566	ARG	1	0.993	0.975	10.576	-20.711	-20.711	0.000	0.000	0.000	0.000
24	A	567	ASP	-1	-0.944	-0.960	5.212	36.101	36.101	0.000	0.000	0.000	0.000
25	A	568	ILE	0	0.019	0.017	5.422	4.378	4.378	0.000	0.000	0.000	0.000
26	A	569	PRO	0	0.041	0.016	2.913	-5.465	-3.242	0.199	-1.111	-1.311	0.012
27	A	570	LEU	0	0.006	-0.007	4.583	-8.184	-8.092	-0.001	-0.017	-0.074	0.000
28	A	571	HIS	0	-0.025	-0.030	6.529	-7.626	-7.626	0.000	0.000	0.000	0.000
29	A	572	THR	0	-0.016	0.016	7.302	-1.687	-1.687	0.000	0.000	0.000	0.000
30	A	573	THR	0	-0.018	-0.018	9.527	-2.111	-2.111	0.000	0.000	0.000	0.000
31	A	574	GLU	-1	-0.852	-0.904	12.858	15.916	15.916	0.000	0.000	0.000	0.000
32	A	575	LEU	0	0.015	0.008	11.216	1.556	1.556	0.000	0.000	0.000	0.000
33	A	576	LEU	0	-0.029	-0.017	13.916	-1.676	-1.676	0.000	0.000	0.000	0.000
34	A	577	LEU	0	0.042	0.016	13.879	0.649	0.649	0.000	0.000	0.000	0.000
35	A	578	ASN	0	-0.001	-0.014	17.225	-1.073	-1.073	0.000	0.000	0.000	0.000
36	A	579	ASP	-1	-0.787	-0.853	19.905	13.234	13.234	0.000	0.000	0.000	0.000
37	A	580	ASN	0	-0.038	-0.017	17.210	0.329	0.329	0.000	0.000	0.000	0.000
38	A	581	GLU	-1	-0.908	-0.975	20.925	11.951	11.951	0.000	0.000	0.000	0.000
39	A	582	LEU	0	-0.014	0.003	17.720	-0.284	-0.284	0.000	0.000	0.000	0.000
40	A	583	GLY	0	0.034	0.038	21.661	-0.142	-0.142	0.000	0.000	0.000	0.000
41	A	584	ARG	1	0.830	0.873	23.665	-12.028	-12.028	0.000	0.000	0.000	0.000
42	A	585	ILE	0	-0.014	0.011	20.972	0.443	0.443	0.000	0.000	0.000	0.000
43	A	586	SER	0	0.045	0.018	20.160	-0.717	-0.717	0.000	0.000	0.000	0.000
44	A	587	SER	0	-0.060	-0.049	21.301	0.603	0.603	0.000	0.000	0.000	0.000
45	A	588	ASP	-1	-0.794	-0.904	16.422	18.062	18.062	0.000	0.000	0.000	0.000
46	A	589	GLY	0	0.003	0.005	18.523	0.455	0.455	0.000	0.000	0.000	0.000
47	A	590	LEU	0	-0.007	-0.006	11.167	0.471	0.471	0.000	0.000	0.000	0.000
48	A	591	PHE	0	0.079	0.026	14.230	0.935	0.935	0.000	0.000	0.000	0.000
49	A	592	GLY	0	-0.048	0.004	15.927	0.420	0.420	0.000	0.000	0.000	0.000
50	A	593	ARG	1	0.810	0.891	12.651	-20.453	-20.453	0.000	0.000	0.000	0.000
51	A	594	LEU	0	-0.021	0.001	9.454	1.669	1.669	0.000	0.000	0.000	0.000
52	A	595	PRO	0	-0.003	-0.014	11.822	-1.053	-1.053	0.000	0.000	0.000	0.000
53	A	596	HIS	0	0.001	0.007	11.249	-2.037	-2.037	0.000	0.000	0.000	0.000
54	A	597	LEU	0	-0.034	0.009	13.232	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	598	VAL	0	0.037	0.008	14.762	-1.300	-1.300	0.000	0.000	0.000	0.000
56	A	599	LYS	1	0.826	0.917	17.092	-16.612	-16.612	0.000	0.000	0.000	0.000
57	A	600	LEU	0	0.014	0.011	16.238	1.088	1.088	0.000	0.000	0.000	0.000
58	A	601	GLU	-1	-0.844	-0.899	18.083	13.451	13.451	0.000	0.000	0.000	0.000
59	A	602	LEU	0	0.019	0.008	18.459	0.604	0.604	0.000	0.000	0.000	0.000
60	A	603	LYS	1	0.904	0.945	21.502	-13.708	-13.708	0.000	0.000	0.000	0.000
61	A	604	ARG	1	0.751	0.838	23.628	-11.316	-11.316	0.000	0.000	0.000	0.000
62	A	605	ASN	0	0.003	-0.024	20.907	0.549	0.549	0.000	0.000	0.000	0.000
63	A	606	GLN	0	-0.026	-0.004	24.645	-0.503	-0.503	0.000	0.000	0.000	0.000
64	A	607	LEU	0	-0.004	0.020	23.078	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	608	THR	0	-0.027	-0.010	27.233	-0.412	-0.412	0.000	0.000	0.000	0.000
66	A	609	GLY	0	0.010	-0.005	28.632	-0.325	-0.325	0.000	0.000	0.000	0.000
67	A	610	ILE	0	-0.036	-0.019	24.587	0.418	0.418	0.000	0.000	0.000	0.000
68	A	611	GLU	-1	-0.819	-0.886	24.696	11.938	11.938	0.000	0.000	0.000	0.000
69	A	612	PRO	0	0.016	-0.010	26.187	0.217	0.217	0.000	0.000	0.000	0.000
70	A	613	ASN	0	-0.017	-0.003	26.149	0.074	0.074	0.000	0.000	0.000	0.000
71	A	614	ALA	0	0.059	0.046	22.086	0.375	0.375	0.000	0.000	0.000	0.000
72	A	615	PHE	0	-0.044	-0.030	19.958	0.710	0.710	0.000	0.000	0.000	0.000
73	A	616	GLU	-1	-0.872	-0.936	22.364	11.876	11.876	0.000	0.000	0.000	0.000
74	A	617	GLY	0	0.004	-0.001	21.027	0.646	0.646	0.000	0.000	0.000	0.000
75	A	618	ALA	0	-0.029	-0.022	19.239	0.728	0.728	0.000	0.000	0.000	0.000
76	A	619	SER	0	-0.031	-0.008	20.180	-0.071	-0.071	0.000	0.000	0.000	0.000
77	A	620	HIS	0	0.001	0.001	16.480	-1.012	-1.012	0.000	0.000	0.000	0.000
78	A	621	ILE	0	-0.020	-0.001	18.049	-0.194	-0.194	0.000	0.000	0.000	0.000
79	A	622	GLN	0	-0.060	-0.040	20.255	-0.598	-0.598	0.000	0.000	0.000	0.000
80	A	623	GLU	-1	-0.870	-0.934	21.654	12.176	12.176	0.000	0.000	0.000	0.000
81	A	624	LEU	0	0.017	0.016	21.440	0.646	0.646	0.000	0.000	0.000	0.000
82	A	625	GLN	0	-0.040	-0.027	22.591	-1.139	-1.139	0.000	0.000	0.000	0.000
83	A	626	LEU	0	0.042	0.009	23.662	0.391	0.391	0.000	0.000	0.000	0.000
84	A	627	GLY	0	-0.004	0.018	26.123	-0.343	-0.343	0.000	0.000	0.000	0.000
85	A	628	GLU	-1	-0.842	-0.917	27.769	11.127	11.127	0.000	0.000	0.000	0.000
86	A	629	ASN	0	-0.044	-0.025	25.518	0.332	0.332	0.000	0.000	0.000	0.000
87	A	630	LYS	1	0.886	0.932	29.544	-10.104	-10.104	0.000	0.000	0.000	0.000
88	A	631	ILE	0	0.030	0.025	28.129	-0.135	-0.135	0.000	0.000	0.000	0.000
89	A	632	LYS	1	0.991	0.980	32.507	-8.742	-8.742	0.000	0.000	0.000	0.000
90	A	633	GLU	-1	-0.857	-0.953	35.062	8.112	8.112	0.000	0.000	0.000	0.000
91	A	634	ILE	0	-0.010	-0.004	32.714	0.311	0.311	0.000	0.000	0.000	0.000
92	A	635	SER	0	0.055	0.016	32.526	-0.162	-0.162	0.000	0.000	0.000	0.000
93	A	636	ASN	0	0.002	0.011	33.596	0.273	0.273	0.000	0.000	0.000	0.000
94	A	637	LYS	1	0.903	0.957	30.827	-8.938	-8.938	0.000	0.000	0.000	0.000
95	A	638	MET	0	-0.013	0.004	28.549	0.232	0.232	0.000	0.000	0.000	0.000
96	A	639	PHE	0	0.056	0.009	26.693	0.359	0.359	0.000	0.000	0.000	0.000
97	A	640	LEU	0	-0.032	-0.010	27.706	-0.021	-0.021	0.000	0.000	0.000	0.000
98	A	641	GLY	0	0.088	0.044	25.207	0.342	0.342	0.000	0.000	0.000	0.000
99	A	642	LEU	0	-0.031	0.001	22.263	0.250	0.250	0.000	0.000	0.000	0.000
100	A	643	HIS	0	-0.018	-0.017	25.576	-0.102	-0.102	0.000	0.000	0.000	0.000
101	A	644	GLN	0	0.002	0.007	24.273	-0.744	-0.744	0.000	0.000	0.000	0.000
102	A	645	LEU	0	-0.007	0.016	23.899	0.087	0.087	0.000	0.000	0.000	0.000
103	A	646	LYS	1	0.867	0.935	25.938	-11.122	-11.122	0.000	0.000	0.000	0.000
104	A	647	THR	0	0.006	-0.010	26.243	-0.686	-0.686	0.000	0.000	0.000	0.000
105	A	648	LEU	0	0.031	0.024	26.367	0.428	0.428	0.000	0.000	0.000	0.000
106	A	649	ASN	0	-0.042	-0.032	27.351	-0.832	-0.832	0.000	0.000	0.000	0.000
107	A	650	LEU	0	0.039	0.005	28.349	0.288	0.288	0.000	0.000	0.000	0.000
108	A	651	TYR	0	-0.082	-0.035	30.916	-0.231	-0.231	0.000	0.000	0.000	0.000
109	A	652	ASP	-1	-0.829	-0.927	31.913	9.101	9.101	0.000	0.000	0.000	0.000
110	A	653	ASN	0	-0.026	0.003	29.800	0.318	0.318	0.000	0.000	0.000	0.000
111	A	654	GLN	0	-0.042	-0.042	33.704	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	655	ILE	0	-0.025	0.001	33.034	-0.166	-0.166	0.000	0.000	0.000	0.000
113	A	656	SER	0	0.026	0.010	37.067	-0.210	-0.210	0.000	0.000	0.000	0.000
114	A	733	CYS	0	-0.095	0.023	39.519	-0.183	-0.183	0.000	0.000	0.000	0.000
115	A	658	VAL	0	0.029	-0.003	36.589	0.247	0.247	0.000	0.000	0.000	0.000
116	A	659	MET	0	0.005	0.026	37.273	-0.162	-0.162	0.000	0.000	0.000	0.000
117	A	660	PRO	0	0.039	0.000	38.373	0.147	0.147	0.000	0.000	0.000	0.000
118	A	661	GLY	0	0.069	0.033	38.123	0.081	0.081	0.000	0.000	0.000	0.000
119	A	662	SER	0	-0.041	-0.059	34.395	0.138	0.138	0.000	0.000	0.000	0.000
120	A	663	PHE	0	-0.028	-0.018	32.084	0.268	0.268	0.000	0.000	0.000	0.000
121	A	664	GLU	-1	-0.954	-0.969	34.102	8.477	8.477	0.000	0.000	0.000	0.000
122	A	665	HIS	0	0.046	0.029	29.475	0.218	0.218	0.000	0.000	0.000	0.000
123	A	666	LEU	0	-0.033	-0.002	28.380	0.343	0.343	0.000	0.000	0.000	0.000
124	A	667	ASN	0	0.022	-0.001	31.208	-0.338	-0.338	0.000	0.000	0.000	0.000
125	A	668	SER	0	-0.025	-0.019	28.958	-0.341	-0.341	0.000	0.000	0.000	0.000
126	A	669	LEU	0	-0.057	-0.002	29.991	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	670	THR	0	0.002	-0.020	31.198	-0.273	-0.273	0.000	0.000	0.000	0.000
128	A	671	SER	0	-0.037	-0.009	30.613	-0.367	-0.367	0.000	0.000	0.000	0.000
129	A	672	LEU	0	0.031	0.017	31.165	0.285	0.285	0.000	0.000	0.000	0.000
130	A	673	ASN	0	-0.030	-0.005	31.881	-0.538	-0.538	0.000	0.000	0.000	0.000
131	A	674	LEU	0	0.035	-0.003	33.095	0.176	0.176	0.000	0.000	0.000	0.000
132	A	675	ALA	0	0.041	0.026	35.820	-0.238	-0.238	0.000	0.000	0.000	0.000
133	A	676	SER	0	-0.027	-0.016	36.341	0.145	0.145	0.000	0.000	0.000	0.000
134	A	677	ASN	0	0.004	0.005	34.561	0.153	0.153	0.000	0.000	0.000	0.000
135	A	678	PRO	0	0.004	0.020	38.721	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	679	PHE	0	0.003	0.012	37.567	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	680	ASN	0	0.012	-0.015	42.523	-0.308	-0.308	0.000	0.000	0.000	0.000
138	A	681	CYS	0	-0.086	-0.032	43.314	0.186	0.186	0.000	0.000	0.000	0.000
139	A	682	ASN	0	0.054	0.014	47.543	-0.176	-0.176	0.000	0.000	0.000	0.000
140	A	683	CYS	0	0.011	0.010	48.751	0.069	0.069	0.000	0.000	0.000	0.000
141	A	684	HIS	0	-0.007	-0.005	45.186	0.073	0.073	0.000	0.000	0.000	0.000
142	A	685	LEU	0	-0.080	-0.025	41.364	0.174	0.174	0.000	0.000	0.000	0.000
143	A	686	ALA	0	0.036	0.012	45.073	0.042	0.042	0.000	0.000	0.000	0.000
144	A	687	TRP	0	-0.033	-0.015	38.551	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	688	PHE	0	0.027	0.006	38.050	0.069	0.069	0.000	0.000	0.000	0.000
146	A	689	ALA	0	0.054	0.035	42.618	0.106	0.106	0.000	0.000	0.000	0.000
147	A	690	GLU	-1	-0.815	-0.914	44.826	6.549	6.549	0.000	0.000	0.000	0.000
148	A	691	TRP	0	-0.021	-0.012	35.436	0.033	0.033	0.000	0.000	0.000	0.000
149	A	692	LEU	0	-0.012	-0.004	38.798	0.143	0.143	0.000	0.000	0.000	0.000
150	A	693	ARG	1	0.733	0.831	41.665	-6.511	-6.511	0.000	0.000	0.000	0.000
151	A	694	LYS	1	0.967	1.002	42.784	-7.273	-7.273	0.000	0.000	0.000	0.000
152	A	695	LYS	1	0.871	0.927	34.632	-9.005	-9.005	0.000	0.000	0.000	0.000
153	A	696	SER	0	-0.053	-0.003	40.001	0.012	0.012	0.000	0.000	0.000	0.000
154	A	697	LEU	0	0.028	0.016	35.621	0.204	0.204	0.000	0.000	0.000	0.000
155	A	698	ASN	0	-0.021	-0.003	35.684	-0.341	-0.341	0.000	0.000	0.000	0.000
156	A	699	GLY	0	-0.002	-0.020	39.248	-0.115	-0.115	0.000	0.000	0.000	0.000
157	A	700	GLY	0	0.045	0.023	36.945	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	701	ALA	0	-0.033	-0.017	37.557	0.113	0.113	0.000	0.000	0.000	0.000
159	A	702	ALA	0	0.003	0.023	39.254	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	703	ARG	1	0.908	0.926	40.660	-7.233	-7.233	0.000	0.000	0.000	0.000
161	A	705	GLY	0	0.027	0.003	44.884	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	706	ALA	0	-0.013	-0.004	45.854	0.020	0.020	0.000	0.000	0.000	0.000
163	A	707	PRO	0	0.038	0.032	48.244	-0.127	-0.127	0.000	0.000	0.000	0.000
164	A	708	SER	0	0.001	-0.018	51.407	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	709	LYS	1	0.858	0.938	53.361	-5.732	-5.732	0.000	0.000	0.000	0.000
166	A	710	VAL	0	0.047	0.018	49.882	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	711	ARG	1	0.861	0.924	48.546	-6.365	-6.365	0.000	0.000	0.000	0.000
168	A	712	ASP	-1	-0.798	-0.886	46.842	6.678	6.678	0.000	0.000	0.000	0.000
169	A	713	VAL	0	-0.026	0.009	47.910	0.052	0.052	0.000	0.000	0.000	0.000
170	A	714	GLN	0	-0.037	-0.017	44.586	0.311	0.311	0.000	0.000	0.000	0.000
171	A	715	ILE	0	0.029	0.017	42.516	-0.132	-0.132	0.000	0.000	0.000	0.000
172	A	716	LYS	1	0.907	0.931	43.865	-7.166	-7.166	0.000	0.000	0.000	0.000
173	A	717	ASP	-1	-0.892	-0.922	46.191	6.618	6.618	0.000	0.000	0.000	0.000
174	A	718	LEU	0	0.007	0.006	48.927	-0.168	-0.168	0.000	0.000	0.000	0.000
175	A	719	PRO	0	0.042	0.046	50.131	0.128	0.128	0.000	0.000	0.000	0.000
176	A	720	HIS	0	0.054	0.020	50.262	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	721	SER	0	-0.007	-0.021	51.615	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	722	GLU	-1	-0.852	-0.919	53.775	5.514	5.514	0.000	0.000	0.000	0.000
179	A	723	PHE	0	-0.082	-0.024	46.669	0.056	0.056	0.000	0.000	0.000	0.000
180	A	724	LYS	1	0.819	0.906	51.688	-5.630	-5.630	0.000	0.000	0.000	0.000
181	A	726	SER	0	0.018	-0.020	53.088	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	727	SER	0	-0.006	-0.002	56.105	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	728	GLU	-1	-0.798	-0.863	54.993	5.787	5.787	0.000	0.000	0.000	0.000
184	A	729	ASN	0	-0.113	-0.069	51.136	0.153	0.153	0.000	0.000	0.000	0.000
185	A	730	SER	0	-0.037	-0.035	51.034	0.108	0.108	0.000	0.000	0.000	0.000
186	A	731	GLU	-1	-0.874	-0.944	47.308	6.641	6.641	0.000	0.000	0.000	0.000
187	A	732	GLY	0	0.021	-0.003	44.958	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:542:ASP)