FMO DATABASE

FMODB ID: MV39Z

Calculation Name: 2ZIU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIU

Chain ID: B

ChEMBL ID:

UniProt ID: Q96AY2

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2950940.378465
FMO2-HF: Nuclear repulsion	2846392.493011
FMO2-HF: Total energy	-104547.885453
FMO2-MP2: Total energy	-104848.964893

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(B:247:GLU)

Summations of interaction energy for fragment #1(B:247: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.
-21.445	-15.299	17.023	-9.951	-13.219	0.084

Interaction energy analysis for fragmet #1(B:247:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.942

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	B	249	LEU	0	0.047	0.012	3.832	-4.573	-2.826	-0.003	-0.728	-1.016	0.001
4	B	250	LYS	1	0.808	0.901	2.235	-73.900	-71.092	7.384	-3.649	-6.543	0.031
5	B	251	HIS	0	-0.101	-0.056	1.907	-28.882	-28.677	9.541	-4.872	-4.874	0.058
6	B	252	ILE	0	-0.007	0.007	6.034	-3.283	-3.283	0.000	0.000	0.000	0.000
7	B	253	ILE	0	-0.071	-0.024	9.025	0.539	0.539	0.000	0.000	0.000	0.000
8	B	254	VAL	0	0.021	0.004	12.199	-0.602	-0.602	0.000	0.000	0.000	0.000
9	B	255	VAL	0	0.000	-0.001	14.770	-0.184	-0.184	0.000	0.000	0.000	0.000
10	B	256	LEU	0	0.017	0.006	17.269	-0.470	-0.470	0.000	0.000	0.000	0.000
11	B	257	ASP	-1	-0.735	-0.882	21.007	10.750	10.750	0.000	0.000	0.000	0.000
12	B	258	PRO	0	-0.010	-0.005	24.814	-0.021	-0.021	0.000	0.000	0.000	0.000
13	B	259	VAL	0	-0.002	-0.015	26.796	-0.158	-0.158	0.000	0.000	0.000	0.000
14	B	260	LEU	0	-0.009	0.005	22.579	-0.215	-0.215	0.000	0.000	0.000	0.000
15	B	261	LEU	0	-0.054	-0.031	21.551	0.021	0.021	0.000	0.000	0.000	0.000
16	B	262	GLN	0	-0.043	-0.023	25.621	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	263	MET	0	-0.021	0.014	28.341	-0.490	-0.490	0.000	0.000	0.000	0.000
18	B	264	GLU	-1	-0.865	-0.932	28.617	9.210	9.210	0.000	0.000	0.000	0.000
19	B	265	GLY	0	0.009	0.007	26.784	0.082	0.082	0.000	0.000	0.000	0.000
20	B	266	GLY	0	0.000	0.008	24.440	0.513	0.513	0.000	0.000	0.000	0.000
21	B	267	GLY	0	0.026	0.004	22.878	0.549	0.549	0.000	0.000	0.000	0.000
22	B	268	GLN	0	-0.020	-0.017	22.140	0.588	0.588	0.000	0.000	0.000	0.000
23	B	269	LEU	0	0.003	0.002	18.905	0.621	0.621	0.000	0.000	0.000	0.000
24	B	270	LEU	0	0.046	0.017	17.624	0.758	0.758	0.000	0.000	0.000	0.000
25	B	271	GLY	0	-0.011	-0.007	17.329	0.801	0.801	0.000	0.000	0.000	0.000
26	B	272	ALA	0	-0.001	-0.003	16.968	0.643	0.643	0.000	0.000	0.000	0.000
27	B	273	LEU	0	0.021	0.009	13.875	1.111	1.111	0.000	0.000	0.000	0.000
28	B	274	GLN	0	-0.012	-0.015	12.487	1.363	1.363	0.000	0.000	0.000	0.000
29	B	275	THR	0	-0.099	-0.044	13.062	0.560	0.560	0.000	0.000	0.000	0.000
30	B	276	MET	0	-0.046	-0.009	8.645	1.418	1.418	0.000	0.000	0.000	0.000
31	B	277	GLU	-1	-0.819	-0.908	3.136	47.391	48.777	0.101	-0.702	-0.786	-0.006
32	B	278	CYS	0	-0.018	0.019	6.918	0.949	0.949	0.000	0.000	0.000	0.000
33	B	279	ARG	1	0.958	0.981	8.764	-29.590	-29.590	0.000	0.000	0.000	0.000
34	B	280	CYS	0	0.004	0.018	11.681	-0.669	-0.669	0.000	0.000	0.000	0.000
35	B	281	VAL	0	-0.009	-0.006	15.076	-0.065	-0.065	0.000	0.000	0.000	0.000
36	B	282	ILE	0	-0.020	-0.004	18.117	-0.226	-0.226	0.000	0.000	0.000	0.000
37	B	283	GLU	-1	-0.820	-0.885	20.292	14.364	14.364	0.000	0.000	0.000	0.000
38	B	284	ALA	0	-0.027	-0.019	23.870	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	285	GLN	0	-0.004	0.001	21.879	0.374	0.374	0.000	0.000	0.000	0.000
40	B	286	ALA	0	0.001	-0.002	26.671	-0.370	-0.370	0.000	0.000	0.000	0.000
41	B	287	VAL	0	-0.005	0.005	27.162	-0.451	-0.451	0.000	0.000	0.000	0.000
42	B	288	PRO	0	0.029	0.020	27.895	0.358	0.358	0.000	0.000	0.000	0.000
43	B	289	CYS	0	-0.045	-0.016	27.478	-0.101	-0.101	0.000	0.000	0.000	0.000
44	B	290	SER	0	-0.014	-0.014	24.735	0.235	0.235	0.000	0.000	0.000	0.000
45	B	291	VAL	0	-0.010	-0.018	18.369	0.150	0.150	0.000	0.000	0.000	0.000
46	B	292	THR	0	0.006	0.009	19.258	0.037	0.037	0.000	0.000	0.000	0.000
47	B	293	TRP	0	0.042	-0.002	13.168	0.322	0.322	0.000	0.000	0.000	0.000
48	B	294	ARG	1	0.752	0.843	13.881	-16.454	-16.454	0.000	0.000	0.000	0.000
49	B	295	ARG	1	0.789	0.885	8.117	-23.937	-23.937	0.000	0.000	0.000	0.000
50	B	305	ASP	-1	-0.938	-0.979	14.235	21.258	21.258	0.000	0.000	0.000	0.000
51	B	306	TRP	0	-0.031	-0.025	10.888	1.120	1.120	0.000	0.000	0.000	0.000
52	B	307	VAL	0	0.010	0.009	13.670	-1.145	-1.145	0.000	0.000	0.000	0.000
53	B	308	GLU	-1	-0.810	-0.884	14.925	15.546	15.546	0.000	0.000	0.000	0.000
54	B	309	GLU	-1	-0.855	-0.913	13.338	20.447	20.447	0.000	0.000	0.000	0.000
55	B	310	PRO	0	-0.023	-0.025	16.659	-0.850	-0.850	0.000	0.000	0.000	0.000
56	B	311	THR	0	0.005	0.002	17.802	-0.460	-0.460	0.000	0.000	0.000	0.000
57	B	312	VAL	0	0.001	0.010	19.894	0.424	0.424	0.000	0.000	0.000	0.000
58	B	313	LEU	0	-0.025	-0.003	20.009	-0.278	-0.278	0.000	0.000	0.000	0.000
59	B	314	VAL	0	-0.010	-0.020	22.839	0.072	0.072	0.000	0.000	0.000	0.000
60	B	315	LEU	0	-0.053	-0.016	25.564	-0.063	-0.063	0.000	0.000	0.000	0.000
61	B	316	LEU	0	-0.009	0.000	27.550	-0.231	-0.231	0.000	0.000	0.000	0.000
62	B	317	ARG	1	0.831	0.867	30.971	-8.250	-8.250	0.000	0.000	0.000	0.000
63	B	318	ALA	0	0.085	0.043	33.579	-0.106	-0.106	0.000	0.000	0.000	0.000
64	B	319	GLU	-1	-0.754	-0.837	36.876	7.939	7.939	0.000	0.000	0.000	0.000
65	B	320	ALA	0	-0.030	-0.020	35.652	-0.113	-0.113	0.000	0.000	0.000	0.000
66	B	321	PHE	0	0.000	-0.005	35.251	0.002	0.002	0.000	0.000	0.000	0.000
67	B	322	VAL	0	0.070	0.034	37.159	-0.095	-0.095	0.000	0.000	0.000	0.000
68	B	323	SER	0	-0.044	-0.024	40.523	-0.190	-0.190	0.000	0.000	0.000	0.000
69	B	324	MET	0	-0.086	-0.025	36.064	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	325	ILE	0	-0.030	-0.022	39.847	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	326	ASP	-1	-0.838	-0.917	42.650	6.627	6.627	0.000	0.000	0.000	0.000
72	B	327	ASN	0	-0.070	-0.014	44.422	-0.165	-0.165	0.000	0.000	0.000	0.000
73	B	328	GLY	0	0.014	0.005	46.462	0.006	0.006	0.000	0.000	0.000	0.000
74	B	329	LYS	1	0.863	0.925	49.155	-6.281	-6.281	0.000	0.000	0.000	0.000
75	B	342	THR	0	-0.001	0.002	40.816	0.009	0.009	0.000	0.000	0.000	0.000
76	B	343	LEU	0	0.018	0.000	41.221	-0.095	-0.095	0.000	0.000	0.000	0.000
77	B	344	GLN	0	0.023	0.000	37.705	0.231	0.231	0.000	0.000	0.000	0.000
78	B	345	GLY	0	0.015	0.008	37.328	0.173	0.173	0.000	0.000	0.000	0.000
79	B	346	PHE	0	0.007	-0.001	33.046	0.153	0.153	0.000	0.000	0.000	0.000
80	B	347	VAL	0	0.069	0.032	31.929	0.237	0.237	0.000	0.000	0.000	0.000
81	B	348	THR	0	-0.008	0.023	33.041	0.232	0.232	0.000	0.000	0.000	0.000
82	B	349	ASP	-1	-0.823	-0.922	34.513	8.942	8.942	0.000	0.000	0.000	0.000
83	B	350	ILE	0	0.009	0.019	29.471	0.254	0.254	0.000	0.000	0.000	0.000
84	B	351	THR	0	-0.001	-0.020	30.111	0.430	0.430	0.000	0.000	0.000	0.000
85	B	352	ALA	0	-0.057	-0.034	30.544	0.210	0.210	0.000	0.000	0.000	0.000
86	B	353	LYS	1	0.769	0.873	30.162	-9.050	-9.050	0.000	0.000	0.000	0.000
87	B	354	THR	0	-0.046	-0.014	25.821	0.488	0.488	0.000	0.000	0.000	0.000
88	B	355	ALA	0	-0.035	-0.019	26.275	0.410	0.410	0.000	0.000	0.000	0.000
89	B	356	GLY	0	0.022	0.012	27.091	0.153	0.153	0.000	0.000	0.000	0.000
90	B	357	LYS	1	0.765	0.875	20.675	-13.855	-13.855	0.000	0.000	0.000	0.000
91	B	358	ALA	0	0.030	0.024	22.429	0.485	0.485	0.000	0.000	0.000	0.000
92	B	359	LEU	0	0.015	0.010	23.893	0.345	0.345	0.000	0.000	0.000	0.000
93	B	360	SER	0	0.004	0.003	23.261	-0.107	-0.107	0.000	0.000	0.000	0.000
94	B	361	LEU	0	0.003	-0.001	25.291	0.152	0.152	0.000	0.000	0.000	0.000
95	B	362	VAL	0	-0.026	-0.013	23.995	0.072	0.072	0.000	0.000	0.000	0.000
96	B	363	ILE	0	-0.009	0.001	27.360	-0.070	-0.070	0.000	0.000	0.000	0.000
97	B	364	VAL	0	0.008	-0.005	28.220	0.125	0.125	0.000	0.000	0.000	0.000
98	B	365	ASP	-1	-0.809	-0.901	31.010	8.408	8.408	0.000	0.000	0.000	0.000
99	B	366	GLN	0	-0.053	-0.024	33.114	-0.179	-0.179	0.000	0.000	0.000	0.000
100	B	367	GLU	-1	-1.047	-1.038	35.722	7.202	7.202	0.000	0.000	0.000	0.000
101	B	404	SER	0	-0.029	-0.023	44.313	-0.049	-0.049	0.000	0.000	0.000	0.000
102	B	405	ARG	1	0.840	0.887	37.966	-7.451	-7.451	0.000	0.000	0.000	0.000
103	B	406	VAL	0	-0.007	0.005	40.482	0.141	0.141	0.000	0.000	0.000	0.000
104	B	407	ASP	-1	-0.761	-0.868	42.204	6.796	6.796	0.000	0.000	0.000	0.000
105	B	408	ALA	0	0.009	0.005	37.738	0.094	0.094	0.000	0.000	0.000	0.000
106	B	409	GLU	-1	-0.869	-0.933	37.304	7.823	7.823	0.000	0.000	0.000	0.000
107	B	410	GLU	-1	-0.934	-0.972	38.336	6.914	6.914	0.000	0.000	0.000	0.000
108	B	411	ALA	0	-0.008	0.003	39.304	0.065	0.065	0.000	0.000	0.000	0.000
109	B	412	LEU	0	-0.042	-0.023	32.848	0.175	0.175	0.000	0.000	0.000	0.000
110	B	413	VAL	0	0.007	0.003	35.501	0.175	0.175	0.000	0.000	0.000	0.000
111	B	414	ASP	-1	-0.845	-0.922	37.479	7.554	7.554	0.000	0.000	0.000	0.000
112	B	415	LEU	0	0.009	-0.001	32.219	0.069	0.069	0.000	0.000	0.000	0.000
113	B	416	GLN	0	-0.032	-0.004	31.885	0.054	0.054	0.000	0.000	0.000	0.000
114	B	417	LEU	0	-0.064	-0.027	34.410	0.071	0.071	0.000	0.000	0.000	0.000
115	B	418	HIS	0	-0.119	-0.048	37.469	-0.169	-0.169	0.000	0.000	0.000	0.000
116	B	419	THR	0	-0.080	-0.057	33.335	0.124	0.124	0.000	0.000	0.000	0.000
117	B	420	GLU	-1	-0.944	-0.971	29.457	10.032	10.032	0.000	0.000	0.000	0.000
118	B	421	ALA	0	-0.063	-0.020	28.407	0.444	0.444	0.000	0.000	0.000	0.000
119	B	422	GLN	0	0.011	-0.003	24.595	-0.356	-0.356	0.000	0.000	0.000	0.000
120	B	423	ALA	0	0.016	0.006	27.622	-0.010	-0.010	0.000	0.000	0.000	0.000
121	B	424	GLN	0	-0.044	-0.015	23.474	0.044	0.044	0.000	0.000	0.000	0.000
122	B	425	ILE	0	0.031	0.012	28.527	-0.065	-0.065	0.000	0.000	0.000	0.000
123	B	426	VAL	0	-0.022	-0.014	25.217	0.251	0.251	0.000	0.000	0.000	0.000
124	B	427	GLN	0	0.005	0.016	28.664	-0.153	-0.153	0.000	0.000	0.000	0.000
125	B	428	SER	0	-0.056	-0.063	27.843	-0.040	-0.040	0.000	0.000	0.000	0.000
126	B	429	TRP	0	0.044	-0.012	26.389	0.589	0.589	0.000	0.000	0.000	0.000
127	B	430	LYS	1	0.802	0.914	20.276	-12.624	-12.624	0.000	0.000	0.000	0.000
128	B	431	GLU	-1	-0.795	-0.875	22.648	10.782	10.782	0.000	0.000	0.000	0.000
129	B	432	LEU	0	0.037	0.032	22.370	0.521	0.521	0.000	0.000	0.000	0.000
130	B	433	ALA	0	0.002	0.013	20.118	0.614	0.614	0.000	0.000	0.000	0.000
131	B	434	ASP	-1	-0.789	-0.889	17.962	14.683	14.683	0.000	0.000	0.000	0.000
132	B	435	PHE	0	0.012	0.017	17.446	0.845	0.845	0.000	0.000	0.000	0.000
133	B	436	THR	0	0.035	0.001	17.312	0.551	0.551	0.000	0.000	0.000	0.000
134	B	437	CYS	0	-0.050	-0.019	14.239	1.170	1.170	0.000	0.000	0.000	0.000
135	B	438	ALA	0	-0.046	-0.016	13.085	1.582	1.582	0.000	0.000	0.000	0.000
136	B	439	PHE	0	0.021	0.008	13.917	0.926	0.926	0.000	0.000	0.000	0.000
137	B	440	THR	0	0.019	-0.006	10.884	0.481	0.481	0.000	0.000	0.000	0.000
138	B	441	LYS	1	0.822	0.908	9.021	-19.991	-19.991	0.000	0.000	0.000	0.000
139	B	442	ALA	0	0.002	0.001	10.694	0.819	0.819	0.000	0.000	0.000	0.000
140	B	443	VAL	0	0.033	0.026	12.726	-0.147	-0.147	0.000	0.000	0.000	0.000
141	B	444	ALA	0	0.003	0.022	7.482	0.590	0.590	0.000	0.000	0.000	0.000
142	B	445	GLU	-1	-0.879	-0.945	8.175	27.011	27.011	0.000	0.000	0.000	0.000
143	B	446	ALA	0	0.036	0.032	10.105	-1.977	-1.977	0.000	0.000	0.000	0.000
144	B	447	PRO	0	-0.046	-0.025	10.522	-1.378	-1.378	0.000	0.000	0.000	0.000
145	B	448	PHE	0	0.026	0.011	11.768	1.370	1.370	0.000	0.000	0.000	0.000
146	B	449	LYS	1	0.769	0.893	12.686	-20.604	-20.604	0.000	0.000	0.000	0.000
147	B	450	LYS	1	0.826	0.883	16.341	-15.699	-15.699	0.000	0.000	0.000	0.000
148	B	451	LEU	0	0.012	0.014	17.177	0.510	0.510	0.000	0.000	0.000	0.000
149	B	452	ARG	1	0.904	0.925	19.123	-11.634	-11.634	0.000	0.000	0.000	0.000
150	B	453	ASP	-1	-0.854	-0.892	22.900	11.454	11.454	0.000	0.000	0.000	0.000
151	B	454	GLH	0	-0.068	-0.059	19.975	-0.100	-0.100	0.000	0.000	0.000	0.000
152	B	455	THR	0	0.020	0.001	24.471	-0.344	-0.344	0.000	0.000	0.000	0.000
153	B	456	THR	0	0.058	0.007	25.041	0.451	0.451	0.000	0.000	0.000	0.000
154	B	457	PHE	0	0.016	0.006	25.374	0.236	0.236	0.000	0.000	0.000	0.000
155	B	458	SER	0	0.045	0.020	20.778	0.334	0.334	0.000	0.000	0.000	0.000
156	B	459	PHE	0	-0.011	0.003	19.627	0.398	0.398	0.000	0.000	0.000	0.000
157	B	460	CYS	0	-0.103	-0.048	20.806	0.182	0.182	0.000	0.000	0.000	0.000
158	B	461	LEU	0	-0.015	-0.004	19.984	-0.060	-0.060	0.000	0.000	0.000	0.000
159	B	462	GLU	-1	-0.780	-0.846	16.540	16.550	16.550	0.000	0.000	0.000	0.000
160	B	463	SER	0	-0.052	-0.020	13.608	-0.240	-0.240	0.000	0.000	0.000	0.000
161	B	464	ASP	-1	-0.795	-0.905	15.731	13.881	13.881	0.000	0.000	0.000	0.000
162	B	465	TRP	0	-0.002	-0.007	13.473	0.733	0.733	0.000	0.000	0.000	0.000
163	B	466	ALA	0	-0.038	-0.012	17.211	0.094	0.094	0.000	0.000	0.000	0.000
164	B	467	GLY	0	0.043	0.041	16.687	0.071	0.071	0.000	0.000	0.000	0.000
165	B	468	GLY	0	-0.014	-0.013	17.548	-0.592	-0.592	0.000	0.000	0.000	0.000
166	B	469	VAL	0	-0.053	-0.038	19.173	-0.253	-0.253	0.000	0.000	0.000	0.000
167	B	470	LYS	1	0.946	0.973	16.367	-15.237	-15.237	0.000	0.000	0.000	0.000
168	B	471	VAL	0	-0.003	0.000	21.610	-0.506	-0.506	0.000	0.000	0.000	0.000
169	B	472	ASP	-1	-0.778	-0.862	24.104	10.508	10.508	0.000	0.000	0.000	0.000
170	B	473	LEU	0	0.025	-0.006	25.846	-0.121	-0.121	0.000	0.000	0.000	0.000
171	B	474	ALA	0	-0.039	-0.006	28.550	-0.268	-0.268	0.000	0.000	0.000	0.000
172	B	475	GLY	0	0.022	0.016	29.366	-0.280	-0.280	0.000	0.000	0.000	0.000
173	B	476	ARG	1	0.860	0.905	29.081	-9.449	-9.449	0.000	0.000	0.000	0.000
174	B	477	GLY	0	0.095	0.031	26.920	0.398	0.398	0.000	0.000	0.000	0.000
175	B	478	LEU	0	0.006	-0.001	27.739	0.073	0.073	0.000	0.000	0.000	0.000
176	B	479	ALA	0	0.030	0.020	29.419	-0.052	-0.052	0.000	0.000	0.000	0.000
177	B	480	LEU	0	-0.017	-0.002	25.301	-0.111	-0.111	0.000	0.000	0.000	0.000
178	B	481	VAL	0	0.002	0.001	24.982	0.146	0.146	0.000	0.000	0.000	0.000
179	B	482	TRP	0	0.013	0.000	27.263	0.124	0.124	0.000	0.000	0.000	0.000
180	B	483	ARG	1	0.899	0.945	27.770	-9.742	-9.742	0.000	0.000	0.000	0.000
181	B	484	ARG	1	0.858	0.907	20.454	-12.556	-12.556	0.000	0.000	0.000	0.000
182	B	485	GLN	0	0.021	0.014	27.535	-0.117	-0.117	0.000	0.000	0.000	0.000
183	B	486	ILE	0	0.029	0.023	28.908	-0.073	-0.073	0.000	0.000	0.000	0.000
184	B	487	GLN	0	0.000	-0.018	28.431	-0.052	-0.052	0.000	0.000	0.000	0.000
185	B	488	GLN	0	-0.018	0.006	24.943	0.347	0.347	0.000	0.000	0.000	0.000
186	B	489	LEU	0	-0.035	0.000	28.575	-0.058	-0.058	0.000	0.000	0.000	0.000
187	B	490	ASN	0	0.049	0.016	30.834	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	491	ARG	1	0.849	0.884	32.734	-8.157	-8.157	0.000	0.000	0.000	0.000
189	B	492	VAL	0	0.006	0.025	32.592	-0.282	-0.282	0.000	0.000	0.000	0.000
190	B	493	SER	0	0.046	0.008	32.390	0.230	0.230	0.000	0.000	0.000	0.000
191	B	494	LEU	0	0.047	0.012	29.938	0.010	0.010	0.000	0.000	0.000	0.000
192	B	495	GLU	-1	-0.830	-0.896	32.594	7.565	7.565	0.000	0.000	0.000	0.000
193	B	496	MET	0	-0.038	0.006	36.117	-0.110	-0.110	0.000	0.000	0.000	0.000
194	B	497	ALA	0	0.036	0.016	32.811	-0.103	-0.103	0.000	0.000	0.000	0.000
195	B	498	SER	0	-0.036	-0.039	34.170	0.052	0.052	0.000	0.000	0.000	0.000
196	B	499	ALA	0	-0.002	0.012	35.745	-0.098	-0.098	0.000	0.000	0.000	0.000
197	B	500	VAL	0	-0.016	-0.012	37.254	-0.142	-0.142	0.000	0.000	0.000	0.000
198	B	501	VAL	0	-0.001	-0.003	33.711	-0.068	-0.068	0.000	0.000	0.000	0.000
199	B	502	ASN	0	-0.054	-0.027	37.118	-0.022	-0.022	0.000	0.000	0.000	0.000
200	B	503	ALA	0	-0.034	-0.004	39.769	-0.133	-0.133	0.000	0.000	0.000	0.000
201	B	504	TYR	0	0.011	0.000	39.898	-0.157	-0.157	0.000	0.000	0.000	0.000
202	B	505	PRO	0	0.054	0.032	37.508	0.228	0.228	0.000	0.000	0.000	0.000
203	B	506	SER	0	-0.026	-0.029	35.750	0.204	0.204	0.000	0.000	0.000	0.000
204	B	507	PRO	0	0.054	0.024	33.566	-0.192	-0.192	0.000	0.000	0.000	0.000
205	B	508	GLN	0	0.027	0.014	36.610	-0.300	-0.300	0.000	0.000	0.000	0.000
206	B	509	LEU	0	-0.009	0.004	39.617	-0.196	-0.196	0.000	0.000	0.000	0.000
207	B	510	LEU	0	0.012	0.009	38.104	-0.159	-0.159	0.000	0.000	0.000	0.000
208	B	511	VAL	0	0.016	0.014	39.044	-0.155	-0.155	0.000	0.000	0.000	0.000
209	B	512	GLN	0	0.012	-0.002	41.844	-0.089	-0.089	0.000	0.000	0.000	0.000
210	B	513	ALA	0	0.012	0.017	44.427	-0.178	-0.178	0.000	0.000	0.000	0.000
211	B	514	TYR	0	0.036	0.005	40.534	-0.092	-0.092	0.000	0.000	0.000	0.000
212	B	515	GLN	0	-0.048	-0.032	45.293	-0.188	-0.188	0.000	0.000	0.000	0.000
213	B	516	GLN	0	-0.033	-0.005	47.849	-0.057	-0.057	0.000	0.000	0.000	0.000
214	B	517	CYS	0	-0.070	-0.007	48.906	-0.100	-0.100	0.000	0.000	0.000	0.000
215	B	518	PHE	0	0.030	0.009	51.348	0.004	0.004	0.000	0.000	0.000	0.000
216	B	519	SER	0	-0.027	-0.006	53.003	-0.032	-0.032	0.000	0.000	0.000	0.000
217	B	520	ASP	-1	-0.730	-0.851	48.706	6.374	6.374	0.000	0.000	0.000	0.000
218	B	521	LYS	1	0.849	0.928	48.836	-5.615	-5.615	0.000	0.000	0.000	0.000
219	B	522	GLU	-1	-0.867	-0.955	50.550	5.765	5.765	0.000	0.000	0.000	0.000
220	B	523	ARG	1	0.865	0.930	46.244	-6.173	-6.173	0.000	0.000	0.000	0.000
221	B	524	GLN	0	0.029	0.006	44.823	0.236	0.236	0.000	0.000	0.000	0.000
222	B	525	ASN	0	-0.031	-0.016	45.178	0.156	0.156	0.000	0.000	0.000	0.000
223	B	526	LEU	0	0.012	0.026	44.852	-0.031	-0.031	0.000	0.000	0.000	0.000
224	B	527	LEU	0	0.032	0.006	40.008	0.014	0.014	0.000	0.000	0.000	0.000
225	B	528	ALA	0	-0.044	-0.015	44.053	0.049	0.049	0.000	0.000	0.000	0.000
226	B	529	ASP	-1	-0.815	-0.884	45.710	6.101	6.101	0.000	0.000	0.000	0.000
227	B	530	ILE	0	0.009	0.029	41.982	-0.078	-0.078	0.000	0.000	0.000	0.000
228	B	531	GLN	0	0.026	-0.017	44.285	0.076	0.076	0.000	0.000	0.000	0.000
229	B	532	VAL	0	-0.019	-0.032	40.230	0.071	0.071	0.000	0.000	0.000	0.000
230	B	533	ARG	1	0.877	0.924	39.632	-6.978	-6.978	0.000	0.000	0.000	0.000
231	B	534	ARG	0	0.011	0.028	42.817	-0.024	-0.024	0.000	0.000	0.000	0.000
232	B	535	GLY	0	0.009	0.004	44.851	0.112	0.112	0.000	0.000	0.000	0.000
233	B	536	GLU	-1	-0.911	-0.966	45.457	5.939	5.939	0.000	0.000	0.000	0.000
234	B	537	GLY	0	-0.011	0.015	44.446	0.148	0.148	0.000	0.000	0.000	0.000
235	B	538	VAL	0	-0.045	-0.043	45.443	0.022	0.022	0.000	0.000	0.000	0.000
236	B	539	THR	0	-0.040	-0.006	48.781	-0.012	-0.012	0.000	0.000	0.000	0.000
237	B	540	SER	0	0.086	0.053	50.127	-0.109	-0.109	0.000	0.000	0.000	0.000
238	B	541	THR	0	-0.028	-0.011	48.593	0.075	0.075	0.000	0.000	0.000	0.000
239	B	542	SER	0	-0.039	-0.025	44.681	0.004	0.004	0.000	0.000	0.000	0.000
240	B	543	ARG	1	0.914	0.955	39.258	-7.243	-7.243	0.000	0.000	0.000	0.000
241	B	544	ARG	1	0.840	0.915	44.522	-6.141	-6.141	0.000	0.000	0.000	0.000
242	B	545	ILE	0	-0.020	-0.006	39.412	0.074	0.074	0.000	0.000	0.000	0.000
243	B	546	GLY	0	0.031	0.017	42.126	0.094	0.094	0.000	0.000	0.000	0.000
244	B	547	PRO	0	0.009	-0.031	43.668	0.106	0.106	0.000	0.000	0.000	0.000
245	B	548	GLU	-1	-0.751	-0.812	39.916	7.696	7.696	0.000	0.000	0.000	0.000
246	B	549	LEU	0	0.030	0.021	36.169	0.092	0.092	0.000	0.000	0.000	0.000
247	B	550	SER	0	-0.011	-0.023	39.629	0.107	0.107	0.000	0.000	0.000	0.000
248	B	551	ARG	1	0.908	0.952	41.760	-6.937	-6.937	0.000	0.000	0.000	0.000
249	B	552	ARG	1	0.780	0.866	35.349	-7.965	-7.965	0.000	0.000	0.000	0.000
250	B	553	ILE	0	0.036	0.014	36.289	0.177	0.177	0.000	0.000	0.000	0.000
251	B	554	TYR	0	-0.037	-0.025	38.189	0.102	0.102	0.000	0.000	0.000	0.000
252	B	555	LEU	0	0.007	0.001	39.724	0.032	0.032	0.000	0.000	0.000	0.000
253	B	556	GLN	0	-0.011	-0.020	33.142	0.157	0.157	0.000	0.000	0.000	0.000
254	B	557	MET	0	-0.075	-0.023	35.487	0.293	0.293	0.000	0.000	0.000	0.000
255	B	558	THR	0	-0.024	-0.020	37.589	-0.059	-0.059	0.000	0.000	0.000	0.000
256	B	559	THR	0	-0.029	0.001	37.748	-0.160	-0.160	0.000	0.000	0.000	0.000
257	B	560	LEU	0	0.012	0.007	38.480	0.164	0.164	0.000	0.000	0.000	0.000
258	B	561	GLN	0	-0.035	-0.021	38.802	0.066	0.066	0.000	0.000	0.000	0.000
259	B	562	PRO	0	0.012	0.000	33.270	0.000	0.000	0.000	0.000	0.000	0.000
260	B	563	HIS	0	0.030	0.014	33.798	0.172	0.172	0.000	0.000	0.000	0.000
261	B	564	LEU	0	-0.040	-0.014	35.921	-0.134	-0.134	0.000	0.000	0.000	0.000
262	B	565	SER	0	0.012	0.016	36.419	0.201	0.201	0.000	0.000	0.000	0.000
263	B	566	LEU	0	-0.030	-0.012	34.256	-0.248	-0.248	0.000	0.000	0.000	0.000
264	B	567	ASP	-1	-0.849	-0.928	37.797	7.803	7.803	0.000	0.000	0.000	0.000
265	B	568	SER	0	-0.047	-0.020	40.484	-0.148	-0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:247:GLU)