FMO DATABASE

FMODB ID: J34N9

Calculation Name: 1D2O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D2O

Chain ID: A

ChEMBL ID:

UniProt ID: Q53654

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2014506.112802
FMO2-HF: Nuclear repulsion	1940633.157183
FMO2-HF: Total energy	-73872.955619
FMO2-MP2: Total energy	-74092.176621

3D Structure Molmil

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:535:GLU)

Summations of interaction energy for fragment #1(A:535:GLU)

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.
-11.798	-10.224	20.911	-10.634	-11.851	0.107

Interaction energy analysis for fragmet #1(A:535:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.849 / q_NPA : -0.915

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	537	THR	0	0.011	-0.012	3.179	11.263	14.176	0.376	-1.399	-1.890	0.003
4	A	538	SER	0	0.010	-0.001	5.954	-4.787	-4.787	0.000	0.000	0.000	0.000
5	A	539	SER	0	-0.017	0.004	9.513	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	540	ILE	0	0.009	0.007	12.506	-1.313	-1.313	0.000	0.000	0.000	0.000
7	A	541	GLY	0	0.061	0.043	15.450	0.220	0.220	0.000	0.000	0.000	0.000
8	A	542	GLU	-1	-0.918	-0.955	19.031	15.133	15.133	0.000	0.000	0.000	0.000
9	A	543	LYS	1	0.772	0.899	22.654	-11.607	-11.607	0.000	0.000	0.000	0.000
10	A	544	VAL	0	-0.018	-0.018	25.962	-0.222	-0.222	0.000	0.000	0.000	0.000
11	A	545	TRP	0	-0.017	-0.021	28.937	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	546	ASP	-1	-0.906	-0.949	32.524	9.261	9.261	0.000	0.000	0.000	0.000
13	A	547	ASP	-1	-0.685	-0.823	35.034	8.878	8.878	0.000	0.000	0.000	0.000
14	A	548	LYS	1	0.872	0.926	38.244	-7.581	-7.581	0.000	0.000	0.000	0.000
15	A	549	ASP	-1	-0.927	-0.961	38.148	8.364	8.364	0.000	0.000	0.000	0.000
16	A	550	ASN	0	0.022	0.014	38.310	-0.205	-0.205	0.000	0.000	0.000	0.000
17	A	551	GLN	0	0.008	0.017	40.146	-0.202	-0.202	0.000	0.000	0.000	0.000
18	A	552	ASP	-1	-0.831	-0.887	43.155	7.110	7.110	0.000	0.000	0.000	0.000
19	A	553	GLY	0	-0.044	-0.025	42.166	-0.127	-0.127	0.000	0.000	0.000	0.000
20	A	554	LYS	1	0.838	0.912	40.923	-7.377	-7.377	0.000	0.000	0.000	0.000
21	A	555	ARG	1	0.837	0.902	34.059	-9.163	-9.163	0.000	0.000	0.000	0.000
22	A	556	PRO	0	-0.028	0.006	33.630	-0.145	-0.145	0.000	0.000	0.000	0.000
23	A	557	GLU	-1	-0.902	-0.972	34.288	9.223	9.223	0.000	0.000	0.000	0.000
24	A	558	LYS	1	0.755	0.869	29.660	-10.518	-10.518	0.000	0.000	0.000	0.000
25	A	559	VAL	0	0.005	0.019	26.857	-0.298	-0.298	0.000	0.000	0.000	0.000
26	A	560	SER	0	-0.017	-0.019	26.125	0.163	0.163	0.000	0.000	0.000	0.000
27	A	561	VAL	0	0.008	0.015	20.881	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	562	ASN	0	-0.028	-0.028	21.258	0.313	0.313	0.000	0.000	0.000	0.000
29	A	563	LEU	0	-0.013	0.004	13.431	0.287	0.287	0.000	0.000	0.000	0.000
30	A	564	LEU	0	-0.011	-0.014	17.325	-0.499	-0.499	0.000	0.000	0.000	0.000
31	A	565	ALA	0	0.013	0.002	12.717	1.360	1.360	0.000	0.000	0.000	0.000
32	A	566	ASN	0	0.002	-0.016	12.419	-0.253	-0.253	0.000	0.000	0.000	0.000
33	A	567	GLY	0	0.055	0.022	16.104	-0.774	-0.774	0.000	0.000	0.000	0.000
34	A	568	GLU	-1	-0.891	-0.926	17.341	14.274	14.274	0.000	0.000	0.000	0.000
35	A	569	LYS	1	0.902	0.939	17.634	-11.978	-11.978	0.000	0.000	0.000	0.000
36	A	570	VAL	0	0.002	0.004	14.122	-0.243	-0.243	0.000	0.000	0.000	0.000
37	A	571	LYS	1	0.872	0.941	12.785	-22.307	-22.307	0.000	0.000	0.000	0.000
38	A	572	THR	0	0.013	-0.001	18.536	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	573	LEU	0	-0.041	-0.010	18.062	0.212	0.212	0.000	0.000	0.000	0.000
40	A	574	ASP	-1	-0.785	-0.856	22.436	11.315	11.315	0.000	0.000	0.000	0.000
41	A	575	VAL	0	-0.047	-0.021	23.022	0.276	0.276	0.000	0.000	0.000	0.000
42	A	576	THR	0	0.045	-0.021	25.556	-0.373	-0.373	0.000	0.000	0.000	0.000
43	A	577	SER	0	0.058	0.038	27.445	0.401	0.401	0.000	0.000	0.000	0.000
44	A	578	GLU	-1	-0.882	-0.904	28.405	10.786	10.786	0.000	0.000	0.000	0.000
45	A	579	THR	0	-0.046	-0.032	23.375	0.018	0.018	0.000	0.000	0.000	0.000
46	A	580	ASN	0	-0.094	-0.075	24.349	0.274	0.274	0.000	0.000	0.000	0.000
47	A	581	TRP	0	-0.021	-0.012	26.221	0.139	0.139	0.000	0.000	0.000	0.000
48	A	582	LYS	1	0.920	0.974	20.796	-14.701	-14.701	0.000	0.000	0.000	0.000
49	A	583	TYR	0	-0.027	-0.028	18.173	-0.226	-0.226	0.000	0.000	0.000	0.000
50	A	584	GLU	-1	-0.866	-0.963	13.016	23.222	23.222	0.000	0.000	0.000	0.000
51	A	585	PHE	0	-0.053	-0.009	13.869	-0.434	-0.434	0.000	0.000	0.000	0.000
52	A	586	LYS	1	0.922	0.951	11.123	-19.478	-19.478	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.932	-0.961	7.489	30.896	30.896	0.000	0.000	0.000	0.000
54	A	588	LEU	0	-0.024	-0.001	7.567	-3.431	-3.431	0.000	0.000	0.000	0.000
55	A	589	PRO	0	0.052	0.036	4.413	7.553	7.660	-0.001	-0.091	-0.015	0.000
56	A	590	LYS	1	0.879	0.945	1.681	-124.351	-127.111	18.734	-8.090	-7.884	0.095
57	A	591	TYR	0	-0.050	-0.046	2.362	-3.602	-2.288	1.802	-1.054	-2.062	0.009
58	A	592	ASP	-1	-0.910	-0.955	6.006	22.794	22.794	0.000	0.000	0.000	0.000
59	A	593	GLU	-1	-0.921	-0.956	8.234	17.599	17.599	0.000	0.000	0.000	0.000
60	A	594	GLY	0	-0.024	-0.005	8.098	-1.649	-1.649	0.000	0.000	0.000	0.000
61	A	595	LYS	1	0.858	0.938	8.619	-19.571	-19.571	0.000	0.000	0.000	0.000
62	A	596	LYS	1	0.814	0.893	7.217	-26.694	-26.694	0.000	0.000	0.000	0.000
63	A	597	ILE	0	-0.029	-0.012	7.575	-3.429	-3.429	0.000	0.000	0.000	0.000
64	A	598	GLU	-1	-0.820	-0.886	10.281	24.794	24.794	0.000	0.000	0.000	0.000
65	A	599	TYR	0	-0.041	-0.046	8.156	-2.233	-2.233	0.000	0.000	0.000	0.000
66	A	600	THR	0	0.012	0.008	13.728	-0.311	-0.311	0.000	0.000	0.000	0.000
67	A	601	VAL	0	-0.001	-0.003	17.386	0.372	0.372	0.000	0.000	0.000	0.000
68	A	602	THR	0	0.012	-0.018	19.864	-0.418	-0.418	0.000	0.000	0.000	0.000
69	A	603	GLU	-1	-0.767	-0.889	23.531	12.343	12.343	0.000	0.000	0.000	0.000
70	A	604	ASP	-1	-0.891	-0.913	26.309	11.620	11.620	0.000	0.000	0.000	0.000
71	A	605	HIS	0	-0.034	-0.041	28.927	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	606	VAL	0	-0.008	0.008	31.440	-0.114	-0.114	0.000	0.000	0.000	0.000
73	A	607	LYS	1	0.768	0.841	34.187	-7.988	-7.988	0.000	0.000	0.000	0.000
74	A	608	ASP	-1	-0.830	-0.902	37.958	7.800	7.800	0.000	0.000	0.000	0.000
75	A	609	TYR	0	-0.013	-0.032	34.365	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	610	THR	0	-0.015	-0.005	33.996	0.093	0.093	0.000	0.000	0.000	0.000
77	A	611	THR	0	-0.031	-0.041	28.085	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	612	ASP	-1	-0.919	-0.947	28.463	11.222	11.222	0.000	0.000	0.000	0.000
79	A	613	ILE	0	-0.007	0.007	22.471	0.195	0.195	0.000	0.000	0.000	0.000
80	A	614	ASN	0	-0.009	-0.010	23.503	0.434	0.434	0.000	0.000	0.000	0.000
81	A	615	GLY	0	0.048	0.017	19.294	0.353	0.353	0.000	0.000	0.000	0.000
82	A	616	THR	0	-0.012	-0.022	17.043	0.466	0.466	0.000	0.000	0.000	0.000
83	A	617	THR	0	-0.018	0.010	19.336	-0.172	-0.172	0.000	0.000	0.000	0.000
84	A	618	ILE	0	-0.034	-0.005	22.430	-0.410	-0.410	0.000	0.000	0.000	0.000
85	A	619	THR	0	0.000	-0.003	25.395	-0.328	-0.328	0.000	0.000	0.000	0.000
86	A	620	ASN	0	-0.044	-0.017	29.042	-0.151	-0.151	0.000	0.000	0.000	0.000
87	A	621	LYS	1	0.906	0.950	31.708	-10.447	-10.447	0.000	0.000	0.000	0.000
88	A	622	TYR	0	-0.065	-0.049	35.305	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	623	THR	0	-0.029	-0.003	38.089	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	624	PRO	0	0.013	0.010	40.346	0.008	0.008	0.000	0.000	0.000	0.000
91	A	625	GLY	0	-0.061	-0.023	42.933	-0.142	-0.142	0.000	0.000	0.000	0.000
92	A	626	GLU	-1	-0.935	-0.977	40.183	7.815	7.815	0.000	0.000	0.000	0.000
93	A	627	THR	0	-0.026	-0.020	35.836	0.189	0.189	0.000	0.000	0.000	0.000
94	A	628	SER	0	0.008	0.008	32.326	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	629	ALA	0	-0.035	-0.019	32.271	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	630	THR	0	-0.007	0.005	25.768	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	631	VAL	0	-0.032	-0.001	27.811	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	632	THR	0	0.022	0.011	21.148	0.212	0.212	0.000	0.000	0.000	0.000
99	A	633	LYS	1	0.742	0.874	23.608	-11.930	-11.930	0.000	0.000	0.000	0.000
100	A	634	ASN	0	-0.046	-0.036	20.164	0.985	0.985	0.000	0.000	0.000	0.000
101	A	635	TRP	0	-0.031	-0.020	20.454	-1.093	-1.093	0.000	0.000	0.000	0.000
102	A	636	ASP	-1	-0.835	-0.916	20.115	13.487	13.487	0.000	0.000	0.000	0.000
103	A	637	ASP	-1	-0.760	-0.897	20.705	13.104	13.104	0.000	0.000	0.000	0.000
104	A	638	ASN	0	0.000	0.021	18.104	0.237	0.237	0.000	0.000	0.000	0.000
105	A	639	ASN	0	0.030	0.006	13.403	0.275	0.275	0.000	0.000	0.000	0.000
106	A	640	ASN	0	0.059	0.011	17.641	-0.955	-0.955	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.013	0.008	19.579	-0.871	-0.871	0.000	0.000	0.000	0.000
108	A	642	ASP	-1	-0.811	-0.868	21.293	10.308	10.308	0.000	0.000	0.000	0.000
109	A	643	GLY	0	0.032	0.000	23.841	-0.127	-0.127	0.000	0.000	0.000	0.000
110	A	644	LYS	1	0.764	0.882	24.665	-10.843	-10.843	0.000	0.000	0.000	0.000
111	A	645	ARG	1	0.890	0.963	18.482	-15.166	-15.166	0.000	0.000	0.000	0.000
112	A	646	PRO	0	-0.051	-0.012	25.584	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	647	THR	0	0.026	-0.010	25.397	0.316	0.316	0.000	0.000	0.000	0.000
114	A	648	GLU	-1	-0.936	-0.965	25.698	10.978	10.978	0.000	0.000	0.000	0.000
115	A	649	ILE	0	-0.065	-0.016	27.498	-0.342	-0.342	0.000	0.000	0.000	0.000
116	A	650	LYS	1	0.924	0.972	29.895	-8.632	-8.632	0.000	0.000	0.000	0.000
117	A	651	VAL	0	0.051	0.029	30.169	-0.162	-0.162	0.000	0.000	0.000	0.000
118	A	652	GLU	-1	-0.851	-0.947	33.131	7.952	7.952	0.000	0.000	0.000	0.000
119	A	653	LEU	0	-0.002	0.011	34.673	0.059	0.059	0.000	0.000	0.000	0.000
120	A	654	TYR	0	-0.059	-0.035	36.746	-0.338	-0.338	0.000	0.000	0.000	0.000
121	A	655	GLN	0	0.010	-0.002	39.271	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	656	ASP	-1	-0.812	-0.898	41.903	7.115	7.115	0.000	0.000	0.000	0.000
123	A	657	GLY	0	0.004	-0.008	42.350	-0.197	-0.197	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.834	0.935	43.666	-7.093	-7.093	0.000	0.000	0.000	0.000
125	A	659	ALA	0	0.046	0.036	41.843	0.151	0.151	0.000	0.000	0.000	0.000
126	A	660	THR	0	-0.046	-0.053	39.655	-0.115	-0.115	0.000	0.000	0.000	0.000
127	A	661	GLY	0	-0.016	0.007	41.326	-0.130	-0.130	0.000	0.000	0.000	0.000
128	A	662	LYS	1	0.896	0.958	37.141	-8.066	-8.066	0.000	0.000	0.000	0.000
129	A	663	THR	0	-0.004	-0.014	35.753	0.122	0.122	0.000	0.000	0.000	0.000
130	A	664	ALA	0	0.016	0.016	30.635	0.057	0.057	0.000	0.000	0.000	0.000
131	A	665	ILE	0	-0.008	-0.007	29.495	-0.176	-0.176	0.000	0.000	0.000	0.000
132	A	666	LEU	0	-0.030	0.005	25.700	0.224	0.224	0.000	0.000	0.000	0.000
133	A	667	ASN	0	0.077	0.021	24.456	0.215	0.215	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.853	-0.925	18.443	16.716	16.716	0.000	0.000	0.000	0.000
135	A	669	SER	0	-0.121	-0.062	20.690	0.450	0.450	0.000	0.000	0.000	0.000
136	A	670	ASN	0	0.030	0.006	22.876	0.362	0.362	0.000	0.000	0.000	0.000
137	A	671	ASN	0	-0.012	-0.016	17.053	-0.804	-0.804	0.000	0.000	0.000	0.000
138	A	672	TRP	0	-0.074	-0.033	19.786	-0.404	-0.404	0.000	0.000	0.000	0.000
139	A	673	THR	0	-0.007	-0.011	21.755	-0.221	-0.221	0.000	0.000	0.000	0.000
140	A	674	HIS	0	-0.021	-0.011	24.283	-0.213	-0.213	0.000	0.000	0.000	0.000
141	A	675	THR	0	0.007	0.000	27.609	0.112	0.112	0.000	0.000	0.000	0.000
142	A	676	TRP	0	-0.059	-0.026	29.778	-0.172	-0.172	0.000	0.000	0.000	0.000
143	A	677	THR	0	0.038	-0.006	33.405	0.022	0.022	0.000	0.000	0.000	0.000
144	A	678	GLY	0	0.026	0.021	35.813	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	679	LEU	0	-0.079	-0.029	35.915	-0.225	-0.225	0.000	0.000	0.000	0.000
146	A	680	ASP	-1	-0.843	-0.914	39.923	7.417	7.417	0.000	0.000	0.000	0.000
147	A	681	GLU	-1	-0.740	-0.852	39.357	8.268	8.268	0.000	0.000	0.000	0.000
148	A	682	LYS	1	0.832	0.895	42.309	-7.043	-7.043	0.000	0.000	0.000	0.000
149	A	683	ALA	0	0.082	0.048	45.909	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	684	LYS	1	0.914	0.942	48.589	-5.970	-5.970	0.000	0.000	0.000	0.000
151	A	685	GLY	0	0.038	0.018	50.739	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.008	0.005	48.099	0.032	0.032	0.000	0.000	0.000	0.000
153	A	687	GLN	0	0.011	0.014	39.715	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	688	VAL	0	-0.053	-0.007	42.048	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	689	LYS	1	0.807	0.879	39.901	-7.188	-7.188	0.000	0.000	0.000	0.000
156	A	690	TYR	0	0.011	-0.023	36.754	-0.173	-0.173	0.000	0.000	0.000	0.000
157	A	691	THR	0	0.019	0.010	35.197	0.076	0.076	0.000	0.000	0.000	0.000
158	A	692	VAL	0	-0.024	-0.008	31.044	-0.106	-0.106	0.000	0.000	0.000	0.000
159	A	693	GLU	-1	-0.869	-0.908	34.457	8.100	8.100	0.000	0.000	0.000	0.000
160	A	694	GLU	-1	-0.781	-0.879	29.902	10.550	10.550	0.000	0.000	0.000	0.000
161	A	695	LEU	0	-0.021	-0.017	33.716	-0.230	-0.230	0.000	0.000	0.000	0.000
162	A	696	THR	0	-0.038	-0.007	32.102	-0.161	-0.161	0.000	0.000	0.000	0.000
163	A	697	LYN	0	0.092	0.072	33.869	0.065	0.065	0.000	0.000	0.000	0.000
164	A	698	VAL	0	0.023	0.008	29.047	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	699	LYS	1	0.867	0.909	32.402	-8.266	-8.266	0.000	0.000	0.000	0.000
166	A	700	GLY	0	0.027	0.014	31.208	0.187	0.187	0.000	0.000	0.000	0.000
167	A	701	TYR	0	-0.044	-0.068	24.119	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	702	THR	0	-0.093	-0.027	29.771	-0.339	-0.339	0.000	0.000	0.000	0.000
169	A	703	THR	0	0.017	-0.009	29.601	0.372	0.372	0.000	0.000	0.000	0.000
170	A	704	HIS	0	0.001	0.008	29.426	-0.464	-0.464	0.000	0.000	0.000	0.000
171	A	705	VAL	0	-0.031	-0.018	29.196	0.374	0.374	0.000	0.000	0.000	0.000
172	A	706	ASP	-1	-0.859	-0.898	28.109	10.409	10.409	0.000	0.000	0.000	0.000
173	A	707	ASN	0	0.013	-0.040	30.102	0.220	0.220	0.000	0.000	0.000	0.000
174	A	708	ASN	0	-0.064	-0.047	30.858	-0.514	-0.514	0.000	0.000	0.000	0.000
175	A	709	ASP	-1	-0.740	-0.853	29.766	10.265	10.265	0.000	0.000	0.000	0.000
176	A	710	MET	0	-0.052	-0.020	30.670	0.148	0.148	0.000	0.000	0.000	0.000
177	A	711	GLY	0	0.024	0.013	29.834	0.043	0.043	0.000	0.000	0.000	0.000
178	A	712	ASN	0	-0.025	-0.011	24.310	0.994	0.994	0.000	0.000	0.000	0.000
179	A	713	LEU	0	0.005	0.043	27.250	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	714	ILE	0	0.023	0.012	22.764	0.368	0.368	0.000	0.000	0.000	0.000
181	A	715	THR	0	-0.021	-0.001	26.340	-0.581	-0.581	0.000	0.000	0.000	0.000
182	A	716	THR	0	0.009	0.002	24.412	0.475	0.475	0.000	0.000	0.000	0.000
183	A	717	ASN	0	-0.052	-0.034	25.127	-0.473	-0.473	0.000	0.000	0.000	0.000
184	A	718	LYS	1	0.962	0.990	24.951	-10.206	-10.206	0.000	0.000	0.000	0.000
185	A	719	TYR	0	-0.068	-0.051	25.096	-0.673	-0.673	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.082	-0.048	26.890	0.093	0.093	0.000	0.000	0.000	0.000
187	A	721	PRO	0	0.003	0.017	28.489	-0.398	-0.398	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:GLU)