FMO DATABASE

FMODB ID: 94GM2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2948906.359101
FMO2-HF: Nuclear repulsion	2844360.395409
FMO2-HF: Total energy	-104545.963691
FMO2-MP2: Total energy	-104847.301443

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.
7.791	12.015	8.431	-5.414	-7.241	0.013

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 : -0.953 / q_NPA : -0.999

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	0.045	-0.001	3.787	-3.543	-2.124	-0.008	-0.514	-0.897	0.002
4	B	250	LYS	1	0.844	0.926	2.003	-62.726	-61.454	7.766	-4.344	-4.694	0.008
5	B	251	HIS	0	-0.059	-0.017	2.300	-10.646	-9.433	0.673	-0.508	-1.378	0.003
6	B	252	ILE	0	-0.011	-0.008	6.676	-2.832	-2.832	0.000	0.000	0.000	0.000
7	B	253	ILE	0	-0.095	-0.038	9.294	0.410	0.410	0.000	0.000	0.000	0.000
8	B	254	VAL	0	0.024	0.009	12.388	-0.664	-0.664	0.000	0.000	0.000	0.000
9	B	255	VAL	0	-0.005	0.000	14.656	-0.189	-0.189	0.000	0.000	0.000	0.000
10	B	256	LEU	0	0.025	0.003	17.455	-0.448	-0.448	0.000	0.000	0.000	0.000
11	B	257	ASP	-1	-0.754	-0.897	20.975	10.620	10.620	0.000	0.000	0.000	0.000
12	B	258	PRO	0	0.015	0.008	24.706	-0.042	-0.042	0.000	0.000	0.000	0.000
13	B	259	VAL	0	0.032	0.004	26.879	-0.130	-0.130	0.000	0.000	0.000	0.000
14	B	260	LEU	0	-0.007	0.003	22.787	-0.180	-0.180	0.000	0.000	0.000	0.000
15	B	261	LEU	0	-0.044	-0.026	21.608	-0.030	-0.030	0.000	0.000	0.000	0.000
16	B	262	GLN	0	-0.085	-0.031	25.727	-0.019	-0.019	0.000	0.000	0.000	0.000
17	B	263	MET	0	-0.009	0.006	28.211	-0.506	-0.506	0.000	0.000	0.000	0.000
18	B	264	GLU	-1	-0.901	-0.956	28.934	8.963	8.963	0.000	0.000	0.000	0.000
19	B	265	GLY	0	0.002	0.008	26.946	0.054	0.054	0.000	0.000	0.000	0.000
20	B	266	GLY	0	-0.014	-0.005	24.715	0.515	0.515	0.000	0.000	0.000	0.000
21	B	267	GLY	0	0.023	0.010	23.109	0.520	0.520	0.000	0.000	0.000	0.000
22	B	268	GLN	0	0.004	-0.001	22.216	0.595	0.595	0.000	0.000	0.000	0.000
23	B	269	LEU	0	0.001	0.000	19.247	0.610	0.610	0.000	0.000	0.000	0.000
24	B	270	LEU	0	0.037	0.005	17.875	0.731	0.731	0.000	0.000	0.000	0.000
25	B	271	GLY	0	-0.013	-0.012	17.716	0.730	0.730	0.000	0.000	0.000	0.000
26	B	272	ALA	0	-0.029	-0.018	17.067	0.753	0.753	0.000	0.000	0.000	0.000
27	B	273	LEU	0	0.015	-0.013	14.204	1.118	1.118	0.000	0.000	0.000	0.000
28	B	274	GLN	0	-0.022	-0.017	12.968	1.097	1.097	0.000	0.000	0.000	0.000
29	B	275	THR	0	-0.103	-0.026	13.129	0.839	0.839	0.000	0.000	0.000	0.000
30	B	276	MET	0	-0.029	-0.004	9.355	1.587	1.587	0.000	0.000	0.000	0.000
31	B	277	GLU	-1	-0.804	-0.884	4.131	44.226	44.546	0.000	-0.048	-0.272	0.000
32	B	278	CYS	0	-0.035	0.002	6.833	1.224	1.224	0.000	0.000	0.000	0.000
33	B	279	ARG	1	0.970	0.995	9.088	-25.739	-25.739	0.000	0.000	0.000	0.000
34	B	280	CYS	0	0.000	0.000	11.758	-0.533	-0.533	0.000	0.000	0.000	0.000
35	B	281	VAL	0	-0.010	-0.007	15.259	-0.176	-0.176	0.000	0.000	0.000	0.000
36	B	282	ILE	0	-0.028	-0.014	18.136	-0.188	-0.188	0.000	0.000	0.000	0.000
37	B	283	GLU	-1	-0.807	-0.863	20.664	13.701	13.701	0.000	0.000	0.000	0.000
38	B	284	ALA	0	-0.007	-0.007	24.087	-0.092	-0.092	0.000	0.000	0.000	0.000
39	B	285	GLN	0	0.008	-0.008	21.638	0.506	0.506	0.000	0.000	0.000	0.000
40	B	286	ALA	0	-0.001	0.001	26.526	-0.314	-0.314	0.000	0.000	0.000	0.000
41	B	287	VAL	0	0.001	0.006	27.193	-0.427	-0.427	0.000	0.000	0.000	0.000
42	B	288	PRO	0	0.027	0.019	27.777	0.342	0.342	0.000	0.000	0.000	0.000
43	B	289	CYS	0	-0.039	-0.014	27.101	-0.066	-0.066	0.000	0.000	0.000	0.000
44	B	290	SER	0	0.007	0.005	24.812	0.212	0.212	0.000	0.000	0.000	0.000
45	B	291	VAL	0	-0.024	-0.017	18.518	0.110	0.110	0.000	0.000	0.000	0.000
46	B	292	THR	0	-0.025	-0.011	19.246	0.071	0.071	0.000	0.000	0.000	0.000
47	B	293	TRP	0	0.039	-0.013	13.235	0.295	0.295	0.000	0.000	0.000	0.000
48	B	294	ARG	1	0.788	0.859	13.832	-15.866	-15.866	0.000	0.000	0.000	0.000
49	B	295	ARG	1	0.809	0.920	8.194	-23.364	-23.364	0.000	0.000	0.000	0.000
50	B	305	ASP	-1	-0.966	-0.991	14.670	19.688	19.688	0.000	0.000	0.000	0.000
51	B	306	TRP	0	-0.043	-0.029	10.697	0.876	0.876	0.000	0.000	0.000	0.000
52	B	307	VAL	0	0.037	0.011	13.885	-1.008	-1.008	0.000	0.000	0.000	0.000
53	B	308	GLU	-1	-0.853	-0.909	15.434	14.815	14.815	0.000	0.000	0.000	0.000
54	B	309	GLU	-1	-0.862	-0.921	13.715	19.704	19.704	0.000	0.000	0.000	0.000
55	B	310	PRO	0	-0.052	-0.037	17.315	-0.647	-0.647	0.000	0.000	0.000	0.000
56	B	311	THR	0	0.034	0.008	18.204	-0.169	-0.169	0.000	0.000	0.000	0.000
57	B	312	VAL	0	-0.011	0.009	20.466	0.228	0.228	0.000	0.000	0.000	0.000
58	B	313	LEU	0	-0.020	0.008	20.533	-0.357	-0.357	0.000	0.000	0.000	0.000
59	B	314	VAL	0	-0.006	-0.015	23.028	0.030	0.030	0.000	0.000	0.000	0.000
60	B	315	LEU	0	-0.057	-0.029	25.219	-0.081	-0.081	0.000	0.000	0.000	0.000
61	B	316	LEU	0	-0.024	-0.008	27.706	-0.260	-0.260	0.000	0.000	0.000	0.000
62	B	317	ARG	1	0.863	0.915	31.042	-8.133	-8.133	0.000	0.000	0.000	0.000
63	B	318	ALA	0	0.061	0.033	33.573	-0.129	-0.129	0.000	0.000	0.000	0.000
64	B	319	GLU	-1	-0.807	-0.901	36.469	7.581	7.581	0.000	0.000	0.000	0.000
65	B	320	ALA	0	-0.001	-0.013	35.859	-0.076	-0.076	0.000	0.000	0.000	0.000
66	B	321	PHE	0	-0.005	-0.001	35.254	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	322	VAL	0	0.049	0.005	37.215	-0.090	-0.090	0.000	0.000	0.000	0.000
68	B	323	SER	0	-0.030	0.007	40.197	-0.205	-0.205	0.000	0.000	0.000	0.000
69	B	324	MET	0	-0.081	-0.038	36.125	-0.094	-0.094	0.000	0.000	0.000	0.000
70	B	325	ILE	0	-0.044	-0.014	39.679	-0.059	-0.059	0.000	0.000	0.000	0.000
71	B	326	ASP	-1	-0.869	-0.914	42.373	6.511	6.511	0.000	0.000	0.000	0.000
72	B	327	ASN	0	-0.076	-0.051	44.193	-0.068	-0.068	0.000	0.000	0.000	0.000
73	B	328	GLY	0	0.085	0.061	46.641	0.007	0.007	0.000	0.000	0.000	0.000
74	B	329	LYS	1	0.865	0.930	49.337	-6.158	-6.158	0.000	0.000	0.000	0.000
75	B	342	THR	0	-0.023	-0.015	40.917	0.000	0.000	0.000	0.000	0.000	0.000
76	B	343	LEU	0	0.062	0.013	41.455	-0.064	-0.064	0.000	0.000	0.000	0.000
77	B	344	GLN	0	0.052	0.034	37.957	0.261	0.261	0.000	0.000	0.000	0.000
78	B	345	GLY	0	0.016	0.007	37.548	0.147	0.147	0.000	0.000	0.000	0.000
79	B	346	PHE	0	-0.016	-0.010	32.762	0.174	0.174	0.000	0.000	0.000	0.000
80	B	347	VAL	0	0.073	0.030	32.151	0.227	0.227	0.000	0.000	0.000	0.000
81	B	348	THR	0	-0.003	0.009	32.996	0.219	0.219	0.000	0.000	0.000	0.000
82	B	349	ASP	-1	-0.778	-0.898	34.161	8.844	8.844	0.000	0.000	0.000	0.000
83	B	350	ILE	0	0.047	0.042	29.322	0.272	0.272	0.000	0.000	0.000	0.000
84	B	351	THR	0	0.019	-0.025	30.245	0.435	0.435	0.000	0.000	0.000	0.000
85	B	352	ALA	0	-0.127	-0.053	31.310	0.102	0.102	0.000	0.000	0.000	0.000
86	B	353	LYS	1	0.769	0.880	30.720	-8.918	-8.918	0.000	0.000	0.000	0.000
87	B	354	THR	0	-0.083	-0.028	26.780	0.438	0.438	0.000	0.000	0.000	0.000
88	B	355	ALA	0	-0.035	-0.017	26.980	0.340	0.340	0.000	0.000	0.000	0.000
89	B	356	GLY	0	-0.003	0.000	27.226	0.203	0.203	0.000	0.000	0.000	0.000
90	B	357	LYS	1	0.847	0.922	21.991	-12.797	-12.797	0.000	0.000	0.000	0.000
91	B	358	ALA	0	0.003	0.003	22.787	0.482	0.482	0.000	0.000	0.000	0.000
92	B	359	LEU	0	-0.001	-0.001	23.845	0.346	0.346	0.000	0.000	0.000	0.000
93	B	360	SER	0	0.054	0.015	23.536	0.077	0.077	0.000	0.000	0.000	0.000
94	B	361	LEU	0	-0.039	-0.020	25.623	0.116	0.116	0.000	0.000	0.000	0.000
95	B	362	VAL	0	-0.028	-0.013	24.079	0.152	0.152	0.000	0.000	0.000	0.000
96	B	363	ILE	0	-0.005	0.002	27.444	-0.062	-0.062	0.000	0.000	0.000	0.000
97	B	364	VAL	0	0.007	0.003	27.940	0.083	0.083	0.000	0.000	0.000	0.000
98	B	365	ASP	-1	-0.841	-0.961	30.622	8.324	8.324	0.000	0.000	0.000	0.000
99	B	366	GLN	0	-0.068	-0.002	33.066	-0.124	-0.124	0.000	0.000	0.000	0.000
100	B	367	GLU	-1	-1.007	-1.008	35.901	7.125	7.125	0.000	0.000	0.000	0.000
101	B	404	SER	0	0.013	0.001	44.081	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	405	ARG	1	0.954	0.949	38.318	-7.335	-7.335	0.000	0.000	0.000	0.000
103	B	406	VAL	0	0.031	0.031	40.362	0.143	0.143	0.000	0.000	0.000	0.000
104	B	407	ASP	-1	-0.782	-0.877	42.296	6.730	6.730	0.000	0.000	0.000	0.000
105	B	408	ALA	0	-0.029	-0.016	37.770	0.111	0.111	0.000	0.000	0.000	0.000
106	B	409	GLU	-1	-0.961	-0.994	37.462	7.729	7.729	0.000	0.000	0.000	0.000
107	B	410	GLU	-1	-0.941	-0.970	38.666	6.817	6.817	0.000	0.000	0.000	0.000
108	B	411	ALA	0	0.006	0.013	39.223	0.049	0.049	0.000	0.000	0.000	0.000
109	B	412	LEU	0	-0.029	-0.019	33.246	0.185	0.185	0.000	0.000	0.000	0.000
110	B	413	VAL	0	-0.005	-0.006	35.884	0.165	0.165	0.000	0.000	0.000	0.000
111	B	414	ASP	-1	-0.855	-0.933	37.740	7.445	7.445	0.000	0.000	0.000	0.000
112	B	415	LEU	0	0.002	-0.002	32.781	0.065	0.065	0.000	0.000	0.000	0.000
113	B	416	GLN	0	-0.072	-0.034	32.564	0.084	0.084	0.000	0.000	0.000	0.000
114	B	417	LEU	0	-0.065	-0.037	34.624	0.084	0.084	0.000	0.000	0.000	0.000
115	B	418	HIS	0	-0.119	-0.037	37.445	-0.172	-0.172	0.000	0.000	0.000	0.000
116	B	419	THR	0	-0.082	-0.048	33.476	0.131	0.131	0.000	0.000	0.000	0.000
117	B	420	GLU	-1	-0.949	-0.974	29.951	9.796	9.796	0.000	0.000	0.000	0.000
118	B	421	ALA	0	-0.059	-0.027	28.734	0.446	0.446	0.000	0.000	0.000	0.000
119	B	422	GLN	0	0.005	0.006	24.980	-0.375	-0.375	0.000	0.000	0.000	0.000
120	B	423	ALA	0	0.043	0.025	27.940	0.010	0.010	0.000	0.000	0.000	0.000
121	B	424	GLN	0	-0.028	-0.024	23.565	0.083	0.083	0.000	0.000	0.000	0.000
122	B	425	ILE	0	-0.004	-0.006	28.873	-0.055	-0.055	0.000	0.000	0.000	0.000
123	B	426	VAL	0	-0.018	0.002	25.195	0.185	0.185	0.000	0.000	0.000	0.000
124	B	427	GLN	0	0.028	0.016	28.649	-0.191	-0.191	0.000	0.000	0.000	0.000
125	B	428	SER	0	-0.073	-0.060	27.864	-0.062	-0.062	0.000	0.000	0.000	0.000
126	B	429	TRP	0	0.078	0.009	26.221	0.529	0.529	0.000	0.000	0.000	0.000
127	B	430	LYS	1	0.801	0.909	20.208	-12.465	-12.465	0.000	0.000	0.000	0.000
128	B	431	GLU	-1	-0.761	-0.851	22.565	10.669	10.669	0.000	0.000	0.000	0.000
129	B	432	LEU	0	0.029	0.031	22.176	0.573	0.573	0.000	0.000	0.000	0.000
130	B	433	ALA	0	-0.008	0.003	20.051	0.573	0.573	0.000	0.000	0.000	0.000
131	B	434	ASP	-1	-0.775	-0.880	18.132	14.369	14.369	0.000	0.000	0.000	0.000
132	B	435	PHE	0	0.004	0.010	17.724	0.771	0.771	0.000	0.000	0.000	0.000
133	B	436	THR	0	0.051	0.002	17.834	0.462	0.462	0.000	0.000	0.000	0.000
134	B	437	CYS	0	-0.079	-0.028	14.153	1.075	1.075	0.000	0.000	0.000	0.000
135	B	438	ALA	0	-0.064	-0.036	13.434	1.368	1.368	0.000	0.000	0.000	0.000
136	B	439	PHE	0	0.006	0.000	14.425	0.691	0.691	0.000	0.000	0.000	0.000
137	B	440	THR	0	0.026	0.004	11.199	0.366	0.366	0.000	0.000	0.000	0.000
138	B	441	LYS	1	0.888	0.931	9.293	-19.802	-19.802	0.000	0.000	0.000	0.000
139	B	442	ALA	0	0.002	0.011	10.557	0.830	0.830	0.000	0.000	0.000	0.000
140	B	443	VAL	0	0.011	0.022	13.085	0.337	0.337	0.000	0.000	0.000	0.000
141	B	444	ALA	0	-0.021	0.004	7.869	0.481	0.481	0.000	0.000	0.000	0.000
142	B	445	GLU	-1	-0.899	-0.943	8.327	27.408	27.408	0.000	0.000	0.000	0.000
143	B	446	ALA	0	0.046	0.037	10.737	-1.772	-1.772	0.000	0.000	0.000	0.000
144	B	447	PRO	0	-0.036	-0.030	10.547	-1.224	-1.224	0.000	0.000	0.000	0.000
145	B	448	PHE	0	0.018	0.009	12.286	1.237	1.237	0.000	0.000	0.000	0.000
146	B	449	LYS	1	0.781	0.897	13.210	-19.798	-19.798	0.000	0.000	0.000	0.000
147	B	450	LYS	1	0.847	0.885	16.887	-15.371	-15.371	0.000	0.000	0.000	0.000
148	B	451	LEU	0	-0.020	0.022	16.607	0.351	0.351	0.000	0.000	0.000	0.000
149	B	452	ARG	1	0.913	0.913	19.005	-11.657	-11.657	0.000	0.000	0.000	0.000
150	B	453	ASP	-1	-0.888	-0.917	22.722	11.303	11.303	0.000	0.000	0.000	0.000
151	B	454	GLH	0	-0.068	-0.054	20.418	-0.213	-0.213	0.000	0.000	0.000	0.000
152	B	455	THR	0	0.035	0.016	24.345	-0.378	-0.378	0.000	0.000	0.000	0.000
153	B	456	THR	0	0.057	0.005	25.375	0.432	0.432	0.000	0.000	0.000	0.000
154	B	457	PHE	0	0.012	0.013	25.947	0.211	0.211	0.000	0.000	0.000	0.000
155	B	458	SER	0	0.072	0.016	21.207	0.350	0.350	0.000	0.000	0.000	0.000
156	B	459	PHE	0	-0.017	0.003	20.383	0.430	0.430	0.000	0.000	0.000	0.000
157	B	460	CYS	0	-0.086	-0.037	21.274	0.286	0.286	0.000	0.000	0.000	0.000
158	B	461	LEU	0	-0.024	-0.005	20.184	0.062	0.062	0.000	0.000	0.000	0.000
159	B	462	GLU	-1	-0.782	-0.844	17.241	16.405	16.405	0.000	0.000	0.000	0.000
160	B	463	SER	0	-0.020	-0.006	14.610	-0.187	-0.187	0.000	0.000	0.000	0.000
161	B	464	ASP	-1	-0.846	-0.934	16.952	13.686	13.686	0.000	0.000	0.000	0.000
162	B	465	TRP	0	0.011	-0.009	13.957	0.544	0.544	0.000	0.000	0.000	0.000
163	B	466	ALA	0	-0.040	-0.007	17.611	0.103	0.103	0.000	0.000	0.000	0.000
164	B	467	GLY	0	0.027	0.037	17.192	0.066	0.066	0.000	0.000	0.000	0.000
165	B	468	GLY	0	0.000	-0.010	17.931	-0.717	-0.717	0.000	0.000	0.000	0.000
166	B	469	VAL	0	-0.060	-0.035	19.969	-0.031	-0.031	0.000	0.000	0.000	0.000
167	B	470	LYS	1	0.962	0.973	16.694	-15.668	-15.668	0.000	0.000	0.000	0.000
168	B	471	VAL	0	-0.010	0.003	22.078	-0.504	-0.504	0.000	0.000	0.000	0.000
169	B	472	ASP	-1	-0.797	-0.877	24.635	10.758	10.758	0.000	0.000	0.000	0.000
170	B	473	LEU	0	0.042	-0.007	26.301	-0.125	-0.125	0.000	0.000	0.000	0.000
171	B	474	ALA	0	-0.051	-0.010	28.696	-0.238	-0.238	0.000	0.000	0.000	0.000
172	B	475	GLY	0	0.042	0.032	29.888	-0.306	-0.306	0.000	0.000	0.000	0.000
173	B	476	ARG	1	0.877	0.916	29.529	-9.701	-9.701	0.000	0.000	0.000	0.000
174	B	477	GLY	0	0.062	0.019	27.423	0.390	0.390	0.000	0.000	0.000	0.000
175	B	478	LEU	0	0.042	0.012	28.263	0.107	0.107	0.000	0.000	0.000	0.000
176	B	479	ALA	0	-0.007	0.013	29.761	-0.071	-0.071	0.000	0.000	0.000	0.000
177	B	480	LEU	0	-0.009	-0.010	25.918	-0.108	-0.108	0.000	0.000	0.000	0.000
178	B	481	VAL	0	-0.001	0.003	25.521	0.109	0.109	0.000	0.000	0.000	0.000
179	B	482	TRP	0	0.013	-0.011	27.881	0.105	0.105	0.000	0.000	0.000	0.000
180	B	483	ARG	1	0.905	0.950	28.302	-9.811	-9.811	0.000	0.000	0.000	0.000
181	B	484	ARG	1	0.873	0.914	21.110	-12.596	-12.596	0.000	0.000	0.000	0.000
182	B	485	GLN	0	0.020	0.016	28.105	-0.126	-0.126	0.000	0.000	0.000	0.000
183	B	486	ILE	0	0.036	0.024	29.402	-0.051	-0.051	0.000	0.000	0.000	0.000
184	B	487	GLN	0	-0.023	-0.017	28.877	-0.061	-0.061	0.000	0.000	0.000	0.000
185	B	488	GLN	0	-0.015	0.005	25.407	0.342	0.342	0.000	0.000	0.000	0.000
186	B	489	LEU	0	-0.016	0.014	29.038	-0.037	-0.037	0.000	0.000	0.000	0.000
187	B	490	ASN	0	0.042	0.009	31.612	0.073	0.073	0.000	0.000	0.000	0.000
188	B	491	ARG	1	0.832	0.883	33.192	-8.188	-8.188	0.000	0.000	0.000	0.000
189	B	492	VAL	0	0.010	0.028	33.065	-0.298	-0.298	0.000	0.000	0.000	0.000
190	B	493	SER	0	0.057	0.022	32.503	0.264	0.264	0.000	0.000	0.000	0.000
191	B	494	LEU	0	0.045	0.009	30.402	0.000	0.000	0.000	0.000	0.000	0.000
192	B	495	GLU	-1	-0.823	-0.925	32.800	7.628	7.628	0.000	0.000	0.000	0.000
193	B	496	MET	0	-0.042	0.003	36.332	-0.160	-0.160	0.000	0.000	0.000	0.000
194	B	497	ALA	0	0.033	0.015	33.343	-0.115	-0.115	0.000	0.000	0.000	0.000
195	B	498	SER	0	-0.035	-0.033	34.798	0.036	0.036	0.000	0.000	0.000	0.000
196	B	499	ALA	0	0.012	0.025	36.350	-0.104	-0.104	0.000	0.000	0.000	0.000
197	B	500	VAL	0	-0.019	-0.018	37.743	-0.127	-0.127	0.000	0.000	0.000	0.000
198	B	501	VAL	0	0.006	-0.013	34.318	-0.067	-0.067	0.000	0.000	0.000	0.000
199	B	502	ASN	0	-0.058	-0.013	37.557	0.030	0.030	0.000	0.000	0.000	0.000
200	B	503	ALA	0	-0.036	-0.010	40.006	-0.112	-0.112	0.000	0.000	0.000	0.000
201	B	504	TYR	0	0.025	0.007	40.630	-0.164	-0.164	0.000	0.000	0.000	0.000
202	B	505	PRO	0	0.048	0.039	37.928	0.233	0.233	0.000	0.000	0.000	0.000
203	B	506	SER	0	-0.027	-0.036	36.371	0.179	0.179	0.000	0.000	0.000	0.000
204	B	507	PRO	0	0.068	0.034	34.405	-0.200	-0.200	0.000	0.000	0.000	0.000
205	B	508	GLN	0	0.026	0.016	37.415	-0.320	-0.320	0.000	0.000	0.000	0.000
206	B	509	LEU	0	0.001	0.004	40.385	-0.202	-0.202	0.000	0.000	0.000	0.000
207	B	510	LEU	0	-0.009	-0.006	38.531	-0.162	-0.162	0.000	0.000	0.000	0.000
208	B	511	VAL	0	0.012	0.000	39.714	-0.141	-0.141	0.000	0.000	0.000	0.000
209	B	512	GLN	0	-0.003	-0.007	42.507	-0.080	-0.080	0.000	0.000	0.000	0.000
210	B	513	ALA	0	0.012	0.020	45.025	-0.180	-0.180	0.000	0.000	0.000	0.000
211	B	514	TYR	0	0.038	0.000	41.363	-0.093	-0.093	0.000	0.000	0.000	0.000
212	B	515	GLN	0	-0.025	-0.009	46.155	-0.194	-0.194	0.000	0.000	0.000	0.000
213	B	516	GLN	0	-0.054	-0.020	48.718	-0.060	-0.060	0.000	0.000	0.000	0.000
214	B	517	CYS	0	-0.080	-0.006	49.561	-0.080	-0.080	0.000	0.000	0.000	0.000
215	B	518	PHE	0	0.023	0.000	52.052	-0.038	-0.038	0.000	0.000	0.000	0.000
216	B	519	SER	0	-0.014	-0.009	53.688	-0.043	-0.043	0.000	0.000	0.000	0.000
217	B	520	ASP	-1	-0.733	-0.865	49.443	6.448	6.448	0.000	0.000	0.000	0.000
218	B	521	LYS	1	0.877	0.948	49.720	-5.688	-5.688	0.000	0.000	0.000	0.000
219	B	522	GLU	-1	-0.903	-0.973	51.045	5.844	5.844	0.000	0.000	0.000	0.000
220	B	523	ARG	1	0.924	0.964	47.010	-6.242	-6.242	0.000	0.000	0.000	0.000
221	B	524	GLN	0	-0.011	0.002	45.578	0.209	0.209	0.000	0.000	0.000	0.000
222	B	525	ASN	0	-0.075	-0.055	46.158	0.117	0.117	0.000	0.000	0.000	0.000
223	B	526	LEU	0	0.012	0.019	45.171	-0.048	-0.048	0.000	0.000	0.000	0.000
224	B	527	LEU	0	0.016	-0.001	40.938	-0.015	-0.015	0.000	0.000	0.000	0.000
225	B	528	ALA	0	-0.005	-0.001	44.837	0.049	0.049	0.000	0.000	0.000	0.000
226	B	529	ASP	-1	-0.837	-0.895	46.458	6.117	6.117	0.000	0.000	0.000	0.000
227	B	530	ILE	0	-0.006	0.021	42.813	-0.073	-0.073	0.000	0.000	0.000	0.000
228	B	531	GLN	0	0.001	-0.028	44.910	0.070	0.070	0.000	0.000	0.000	0.000
229	B	532	VAL	0	-0.001	-0.017	40.834	0.082	0.082	0.000	0.000	0.000	0.000
230	B	533	ARG	1	0.849	0.935	39.860	-7.073	-7.073	0.000	0.000	0.000	0.000
231	B	534	ARG	0	0.094	0.079	43.359	0.002	0.002	0.000	0.000	0.000	0.000
232	B	535	GLY	0	-0.008	0.005	45.857	0.081	0.081	0.000	0.000	0.000	0.000
233	B	536	GLU	-1	-1.057	-1.050	46.725	5.969	5.969	0.000	0.000	0.000	0.000
234	B	537	GLY	0	0.052	0.049	44.740	0.114	0.114	0.000	0.000	0.000	0.000
235	B	538	VAL	0	-0.005	-0.046	45.802	0.047	0.047	0.000	0.000	0.000	0.000
236	B	539	THR	0	-0.033	-0.013	49.218	-0.006	-0.006	0.000	0.000	0.000	0.000
237	B	540	SER	0	0.093	0.064	50.435	-0.117	-0.117	0.000	0.000	0.000	0.000
238	B	541	THR	0	-0.027	-0.006	48.959	0.088	0.088	0.000	0.000	0.000	0.000
239	B	542	SER	0	0.007	-0.005	45.008	-0.024	-0.024	0.000	0.000	0.000	0.000
240	B	543	ARG	1	0.952	0.981	40.131	-7.217	-7.217	0.000	0.000	0.000	0.000
241	B	544	ARG	1	0.817	0.896	45.199	-6.166	-6.166	0.000	0.000	0.000	0.000
242	B	545	ILE	0	-0.042	-0.018	40.033	0.087	0.087	0.000	0.000	0.000	0.000
243	B	546	GLY	0	-0.018	-0.009	42.897	0.082	0.082	0.000	0.000	0.000	0.000
244	B	547	PRO	0	0.020	-0.017	45.010	0.063	0.063	0.000	0.000	0.000	0.000
245	B	548	GLU	-1	-0.727	-0.816	40.410	7.740	7.740	0.000	0.000	0.000	0.000
246	B	549	LEU	0	0.043	0.017	37.144	0.089	0.089	0.000	0.000	0.000	0.000
247	B	550	SER	0	0.019	0.019	40.718	0.091	0.091	0.000	0.000	0.000	0.000
248	B	551	ARG	1	0.880	0.951	42.930	-7.025	-7.025	0.000	0.000	0.000	0.000
249	B	552	ARG	1	0.817	0.873	35.668	-8.047	-8.047	0.000	0.000	0.000	0.000
250	B	553	ILE	0	0.022	-0.004	36.869	0.167	0.167	0.000	0.000	0.000	0.000
251	B	554	TYR	0	-0.016	0.005	38.871	0.113	0.113	0.000	0.000	0.000	0.000
252	B	555	LEU	0	0.004	-0.004	40.520	0.023	0.023	0.000	0.000	0.000	0.000
253	B	556	GLN	0	-0.007	0.001	34.003	0.118	0.118	0.000	0.000	0.000	0.000
254	B	557	MET	0	-0.076	-0.030	35.788	0.274	0.274	0.000	0.000	0.000	0.000
255	B	558	THR	0	-0.029	-0.023	38.067	-0.065	-0.065	0.000	0.000	0.000	0.000
256	B	559	THR	0	-0.018	0.002	38.619	-0.124	-0.124	0.000	0.000	0.000	0.000
257	B	560	LEU	0	0.008	0.006	38.703	0.192	0.192	0.000	0.000	0.000	0.000
258	B	561	GLN	0	-0.053	-0.032	39.099	0.086	0.086	0.000	0.000	0.000	0.000
259	B	562	PRO	0	0.021	0.001	33.746	-0.013	-0.013	0.000	0.000	0.000	0.000
260	B	563	HIS	0	0.030	0.011	33.321	0.192	0.192	0.000	0.000	0.000	0.000
261	B	564	LEU	0	-0.031	0.001	36.188	-0.121	-0.121	0.000	0.000	0.000	0.000
262	B	565	SER	0	0.007	0.005	36.956	0.254	0.254	0.000	0.000	0.000	0.000
263	B	566	LEU	0	-0.067	-0.040	35.243	-0.234	-0.234	0.000	0.000	0.000	0.000
264	B	567	ASP	-1	-0.814	-0.896	38.517	7.826	7.826	0.000	0.000	0.000	0.000
265	B	568	SER	0	-0.074	-0.026	41.268	-0.073	-0.073	0.000	0.000	0.000	0.000

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