FMO DATABASE

FMODB ID: JL329

Calculation Name: 2ZIV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIV

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	275
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3158482.615121
FMO2-HF: Nuclear repulsion	3049710.766437
FMO2-HF: Total energy	-108771.848685
FMO2-MP2: Total energy	-109086.051007

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.
-24.385	-11.158	3.009	-7.15	-9.087	0.072

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 : -0.904 / q_NPA : -0.970

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	0.063	0.043	2.783	-10.442	-4.356	1.076	-3.054	-4.109	0.020
4	B	250	LYS	1	0.845	0.904	4.531	-38.054	-37.897	-0.001	-0.018	-0.139	0.000
5	B	251	HIS	0	-0.041	-0.020	7.158	-3.348	-3.348	0.000	0.000	0.000	0.000
6	B	252	ILE	0	-0.016	0.004	6.789	-1.644	-1.644	0.000	0.000	0.000	0.000
7	B	253	ILE	0	-0.087	-0.040	9.408	-0.094	-0.094	0.000	0.000	0.000	0.000
8	B	254	VAL	0	0.031	0.014	11.369	-0.280	-0.280	0.000	0.000	0.000	0.000
9	B	255	VAL	0	-0.003	0.009	13.739	-0.903	-0.903	0.000	0.000	0.000	0.000
10	B	256	LEU	0	0.004	-0.025	15.874	0.046	0.046	0.000	0.000	0.000	0.000
11	B	257	ASP	-1	-0.704	-0.868	19.614	12.027	12.027	0.000	0.000	0.000	0.000
12	B	258	PRO	0	0.007	0.007	23.193	0.193	0.193	0.000	0.000	0.000	0.000
13	B	259	VAL	0	-0.001	-0.007	25.583	-0.123	-0.123	0.000	0.000	0.000	0.000
14	B	260	LEU	0	-0.012	-0.007	19.192	-0.140	-0.140	0.000	0.000	0.000	0.000
15	B	261	LEU	0	-0.028	-0.020	19.780	0.067	0.067	0.000	0.000	0.000	0.000
16	B	262	GLN	0	-0.064	-0.027	23.421	-0.115	-0.115	0.000	0.000	0.000	0.000
17	B	263	MET	0	-0.055	-0.012	23.642	-0.715	-0.715	0.000	0.000	0.000	0.000
18	B	264	GLU	-1	-0.810	-0.895	25.462	11.639	11.639	0.000	0.000	0.000	0.000
19	B	265	GLY	0	-0.013	-0.006	22.619	0.106	0.106	0.000	0.000	0.000	0.000
20	B	266	GLY	0	-0.010	-0.006	20.988	0.927	0.927	0.000	0.000	0.000	0.000
21	B	267	GLY	0	0.022	0.006	20.200	0.806	0.806	0.000	0.000	0.000	0.000
22	B	268	GLN	0	-0.009	-0.009	18.573	1.174	1.174	0.000	0.000	0.000	0.000
23	B	269	LEU	0	0.018	0.013	15.085	1.262	1.262	0.000	0.000	0.000	0.000
24	B	270	LEU	0	0.034	0.011	15.358	1.498	1.498	0.000	0.000	0.000	0.000
25	B	271	GLY	0	-0.004	-0.010	15.445	0.890	0.890	0.000	0.000	0.000	0.000
26	B	272	ALA	0	-0.030	-0.016	13.001	1.101	1.101	0.000	0.000	0.000	0.000
27	B	273	LEU	0	0.018	-0.011	10.935	2.562	2.562	0.000	0.000	0.000	0.000
28	B	274	GLN	0	-0.032	-0.022	10.791	1.139	1.139	0.000	0.000	0.000	0.000
29	B	275	THR	0	-0.097	-0.026	10.777	1.171	1.171	0.000	0.000	0.000	0.000
30	B	276	MET	0	-0.020	0.009	6.405	5.991	5.991	0.000	0.000	0.000	0.000
31	B	277	GLU	-1	-0.799	-0.883	6.457	31.275	31.275	0.000	0.000	0.000	0.000
32	B	278	CYS	0	-0.030	-0.013	7.843	1.214	1.214	0.000	0.000	0.000	0.000
33	B	279	ARG	1	0.937	0.983	9.383	-23.095	-23.095	0.000	0.000	0.000	0.000
34	B	280	CYS	0	0.008	0.010	13.015	0.416	0.416	0.000	0.000	0.000	0.000
35	B	281	VAL	0	-0.017	-0.010	15.570	-0.949	-0.949	0.000	0.000	0.000	0.000
36	B	282	ILE	0	-0.017	-0.003	18.680	0.285	0.285	0.000	0.000	0.000	0.000
37	B	283	GLU	-1	-0.814	-0.878	21.470	13.988	13.988	0.000	0.000	0.000	0.000
38	B	284	ALA	0	-0.025	-0.014	24.063	0.171	0.171	0.000	0.000	0.000	0.000
39	B	285	GLN	0	-0.023	-0.016	19.782	-0.307	-0.307	0.000	0.000	0.000	0.000
40	B	286	ALA	0	-0.005	0.001	24.960	-0.490	-0.490	0.000	0.000	0.000	0.000
41	B	287	VAL	0	0.000	0.001	24.120	-0.575	-0.575	0.000	0.000	0.000	0.000
42	B	288	PRO	0	0.003	0.003	25.100	0.536	0.536	0.000	0.000	0.000	0.000
43	B	289	CYS	0	-0.018	0.007	23.805	0.098	0.098	0.000	0.000	0.000	0.000
44	B	290	SER	0	-0.004	-0.013	21.179	0.424	0.424	0.000	0.000	0.000	0.000
45	B	291	VAL	0	-0.009	-0.005	15.313	-0.096	-0.096	0.000	0.000	0.000	0.000
46	B	292	THR	0	0.004	0.016	16.705	0.329	0.329	0.000	0.000	0.000	0.000
47	B	293	TRP	0	0.047	-0.005	10.986	0.542	0.542	0.000	0.000	0.000	0.000
48	B	294	ARG	1	0.784	0.857	13.238	-17.085	-17.085	0.000	0.000	0.000	0.000
49	B	295	ARG	1	0.816	0.900	7.905	-26.903	-26.903	0.000	0.000	0.000	0.000
50	B	305	ASP	-1	-0.966	-0.992	19.627	14.752	14.752	0.000	0.000	0.000	0.000
51	B	306	TRP	0	-0.030	-0.013	13.902	0.761	0.761	0.000	0.000	0.000	0.000
52	B	307	VAL	0	0.015	0.001	15.891	-0.567	-0.567	0.000	0.000	0.000	0.000
53	B	308	GLU	-1	-0.815	-0.882	15.785	16.988	16.988	0.000	0.000	0.000	0.000
54	B	309	GLU	-1	-0.864	-0.922	11.369	24.847	24.847	0.000	0.000	0.000	0.000
55	B	310	PRO	0	-0.011	-0.024	15.343	-0.565	-0.565	0.000	0.000	0.000	0.000
56	B	311	THR	0	0.044	0.022	14.285	0.321	0.321	0.000	0.000	0.000	0.000
57	B	312	VAL	0	-0.005	0.010	16.919	0.205	0.205	0.000	0.000	0.000	0.000
58	B	313	LEU	0	-0.007	0.009	15.163	-0.108	-0.108	0.000	0.000	0.000	0.000
59	B	314	VAL	0	-0.001	-0.005	18.352	-0.200	-0.200	0.000	0.000	0.000	0.000
60	B	315	LEU	0	-0.044	-0.017	19.985	0.194	0.194	0.000	0.000	0.000	0.000
61	B	316	LEU	0	0.016	0.004	22.718	-0.541	-0.541	0.000	0.000	0.000	0.000
62	B	317	ARG	1	0.986	1.000	25.916	-10.730	-10.730	0.000	0.000	0.000	0.000
63	B	318	ALA	0	0.103	0.037	28.419	-0.172	-0.172	0.000	0.000	0.000	0.000
64	B	319	GLU	-1	-0.928	-0.949	30.200	8.751	8.751	0.000	0.000	0.000	0.000
65	B	320	ALA	0	-0.033	-0.021	30.682	-0.210	-0.210	0.000	0.000	0.000	0.000
66	B	321	PHE	0	0.040	0.012	29.497	-0.112	-0.112	0.000	0.000	0.000	0.000
67	B	322	VAL	0	-0.017	0.002	31.604	-0.169	-0.169	0.000	0.000	0.000	0.000
68	B	323	SER	0	-0.040	-0.038	34.704	-0.290	-0.290	0.000	0.000	0.000	0.000
69	B	324	MET	0	-0.046	-0.005	31.287	-0.085	-0.085	0.000	0.000	0.000	0.000
70	B	325	ILE	0	0.002	-0.013	33.218	-0.151	-0.151	0.000	0.000	0.000	0.000
71	B	326	ASP	-1	-0.838	-0.894	36.383	7.683	7.683	0.000	0.000	0.000	0.000
72	B	327	ASN	0	-0.063	-0.042	39.187	-0.219	-0.219	0.000	0.000	0.000	0.000
73	B	328	GLY	0	0.011	0.023	41.229	-0.027	-0.027	0.000	0.000	0.000	0.000
74	B	329	LYS	1	0.909	0.937	42.957	-7.024	-7.024	0.000	0.000	0.000	0.000
75	B	342	THR	0	-0.029	-0.015	36.665	-0.029	-0.029	0.000	0.000	0.000	0.000
76	B	343	LEU	0	0.094	0.049	36.656	0.117	0.117	0.000	0.000	0.000	0.000
77	B	344	GLN	0	0.003	0.007	32.588	0.236	0.236	0.000	0.000	0.000	0.000
78	B	345	GLY	0	0.008	-0.012	32.989	0.142	0.142	0.000	0.000	0.000	0.000
79	B	346	PHE	0	-0.003	-0.016	28.152	0.162	0.162	0.000	0.000	0.000	0.000
80	B	347	VAL	0	0.059	0.016	27.151	0.222	0.222	0.000	0.000	0.000	0.000
81	B	348	THR	0	0.013	0.022	29.016	0.180	0.180	0.000	0.000	0.000	0.000
82	B	349	ASP	-1	-0.816	-0.905	30.746	10.203	10.203	0.000	0.000	0.000	0.000
83	B	350	ILE	0	0.011	0.022	25.591	0.286	0.286	0.000	0.000	0.000	0.000
84	B	351	THR	0	-0.024	-0.036	26.404	0.625	0.625	0.000	0.000	0.000	0.000
85	B	352	ALA	0	-0.076	-0.036	27.752	0.051	0.051	0.000	0.000	0.000	0.000
86	B	353	LYS	1	0.770	0.874	28.346	-10.322	-10.322	0.000	0.000	0.000	0.000
87	B	354	THR	0	-0.022	-0.007	23.149	0.434	0.434	0.000	0.000	0.000	0.000
88	B	355	ALA	0	-0.010	-0.013	24.557	0.385	0.385	0.000	0.000	0.000	0.000
89	B	356	GLY	0	-0.007	0.015	24.995	0.236	0.236	0.000	0.000	0.000	0.000
90	B	357	LYS	1	0.760	0.878	18.769	-15.974	-15.974	0.000	0.000	0.000	0.000
91	B	358	ALA	0	-0.013	-0.001	18.319	0.871	0.871	0.000	0.000	0.000	0.000
92	B	359	LEU	0	0.020	0.006	19.022	0.864	0.864	0.000	0.000	0.000	0.000
93	B	360	SER	0	0.021	0.018	17.857	0.174	0.174	0.000	0.000	0.000	0.000
94	B	361	LEU	0	0.018	-0.004	19.859	0.082	0.082	0.000	0.000	0.000	0.000
95	B	362	VAL	0	-0.017	-0.010	18.051	0.346	0.346	0.000	0.000	0.000	0.000
96	B	363	ILE	0	-0.005	0.008	21.475	-0.211	-0.211	0.000	0.000	0.000	0.000
97	B	364	VAL	0	-0.027	-0.035	22.400	0.336	0.336	0.000	0.000	0.000	0.000
98	B	365	ASP	-1	-0.775	-0.936	25.011	10.881	10.881	0.000	0.000	0.000	0.000
99	B	366	GLN	0	-0.036	-0.012	26.011	-0.043	-0.043	0.000	0.000	0.000	0.000
100	B	367	GLU	-1	-0.990	-0.999	27.355	10.048	10.048	0.000	0.000	0.000	0.000
101	B	368	LYS	1	0.799	0.886	26.547	-12.233	-12.233	0.000	0.000	0.000	0.000
102	B	369	TYR	0	0.096	0.058	30.692	-0.222	-0.222	0.000	0.000	0.000	0.000
103	B	370	PHE	0	-0.002	0.014	29.805	-0.273	-0.273	0.000	0.000	0.000	0.000
104	B	371	ARG	1	0.916	0.967	31.075	-9.278	-9.278	0.000	0.000	0.000	0.000
105	B	372	SER	0	-0.062	-0.033	31.339	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	399	GLN	0	-0.030	-0.022	38.920	-0.047	-0.047	0.000	0.000	0.000	0.000
107	B	400	LEU	0	-0.063	-0.042	38.036	0.094	0.094	0.000	0.000	0.000	0.000
108	B	401	PRO	0	-0.038	-0.012	41.858	-0.033	-0.033	0.000	0.000	0.000	0.000
109	B	402	GLU	-1	-0.947	-0.966	39.839	7.848	7.848	0.000	0.000	0.000	0.000
110	B	403	VAL	0	0.015	0.022	34.628	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	404	SER	0	-0.044	-0.056	36.147	0.252	0.252	0.000	0.000	0.000	0.000
112	B	405	ARG	1	0.947	0.942	29.447	-10.176	-10.176	0.000	0.000	0.000	0.000
113	B	406	VAL	0	0.037	0.025	33.135	0.249	0.249	0.000	0.000	0.000	0.000
114	B	407	ASP	-1	-0.779	-0.840	35.263	8.390	8.390	0.000	0.000	0.000	0.000
115	B	408	ALA	0	-0.001	-0.007	30.923	0.100	0.100	0.000	0.000	0.000	0.000
116	B	409	GLU	-1	-0.973	-0.983	30.249	10.333	10.333	0.000	0.000	0.000	0.000
117	B	410	GLU	-1	-0.911	-0.952	31.773	8.531	8.531	0.000	0.000	0.000	0.000
118	B	411	ALA	0	-0.014	0.004	32.523	0.045	0.045	0.000	0.000	0.000	0.000
119	B	412	LEU	0	-0.029	-0.026	26.438	0.202	0.202	0.000	0.000	0.000	0.000
120	B	413	VAL	0	-0.002	-0.005	29.325	0.218	0.218	0.000	0.000	0.000	0.000
121	B	414	ASP	-1	-0.876	-0.948	31.029	9.115	9.115	0.000	0.000	0.000	0.000
122	B	415	LEU	0	-0.026	-0.020	26.965	0.025	0.025	0.000	0.000	0.000	0.000
123	B	416	GLN	0	-0.051	-0.018	26.250	0.075	0.075	0.000	0.000	0.000	0.000
124	B	417	LEU	0	-0.049	-0.021	28.468	0.070	0.070	0.000	0.000	0.000	0.000
125	B	418	HIS	0	-0.095	-0.021	31.448	-0.371	-0.371	0.000	0.000	0.000	0.000
126	B	419	THR	0	-0.068	-0.050	28.167	0.102	0.102	0.000	0.000	0.000	0.000
127	B	420	GLU	-1	-0.938	-0.960	24.677	11.966	11.966	0.000	0.000	0.000	0.000
128	B	421	ALA	0	-0.079	-0.039	23.343	0.729	0.729	0.000	0.000	0.000	0.000
129	B	422	GLN	0	-0.016	-0.008	18.893	-0.169	-0.169	0.000	0.000	0.000	0.000
130	B	423	ALA	0	0.030	0.007	21.868	-0.090	-0.090	0.000	0.000	0.000	0.000
131	B	424	GLN	0	-0.033	-0.006	17.508	-0.264	-0.264	0.000	0.000	0.000	0.000
132	B	425	ILE	0	0.017	0.004	22.642	-0.075	-0.075	0.000	0.000	0.000	0.000
133	B	426	VAL	0	-0.028	0.009	18.960	0.311	0.311	0.000	0.000	0.000	0.000
134	B	427	GLN	0	0.018	-0.012	22.374	-0.858	-0.858	0.000	0.000	0.000	0.000
135	B	428	SER	0	-0.002	-0.007	21.985	-0.360	-0.360	0.000	0.000	0.000	0.000
136	B	429	TRP	0	0.046	0.021	21.073	0.951	0.951	0.000	0.000	0.000	0.000
137	B	430	LYS	1	0.816	0.919	14.977	-19.666	-19.666	0.000	0.000	0.000	0.000
138	B	431	GLU	-1	-0.782	-0.885	16.935	16.172	16.172	0.000	0.000	0.000	0.000
139	B	432	LEU	0	0.042	0.032	16.169	1.282	1.282	0.000	0.000	0.000	0.000
140	B	433	ALA	0	-0.014	0.001	15.318	1.274	1.274	0.000	0.000	0.000	0.000
141	B	434	ASP	-1	-0.787	-0.890	12.373	24.464	24.464	0.000	0.000	0.000	0.000
142	B	435	PHE	0	0.017	0.009	11.331	2.791	2.791	0.000	0.000	0.000	0.000
143	B	436	THR	0	0.052	0.012	11.692	1.371	1.371	0.000	0.000	0.000	0.000
144	B	437	CYS	0	-0.077	-0.028	8.834	1.747	1.747	0.000	0.000	0.000	0.000
145	B	438	ALA	0	-0.018	-0.014	7.328	5.593	5.593	0.000	0.000	0.000	0.000
146	B	439	PHE	0	-0.013	-0.008	7.567	2.911	2.911	0.000	0.000	0.000	0.000
147	B	440	THR	0	-0.008	-0.018	7.389	-0.063	-0.063	0.000	0.000	0.000	0.000
148	B	441	LYS	1	0.882	0.934	2.571	-86.417	-79.867	1.937	-4.048	-4.438	0.052
149	B	442	ALA	0	-0.052	-0.019	4.644	2.725	2.870	-0.001	-0.007	-0.137	0.000
150	B	443	VAL	0	0.021	-0.001	7.060	-1.280	-1.280	0.000	0.000	0.000	0.000
151	B	444	ALA	0	-0.007	0.001	4.277	-2.209	-2.076	-0.001	-0.012	-0.120	0.000
152	B	445	GLU	-1	-0.849	-0.909	4.590	46.578	46.734	-0.001	-0.011	-0.144	0.000
153	B	446	ALA	0	0.062	0.038	7.491	-0.881	-0.881	0.000	0.000	0.000	0.000
154	B	447	PRO	0	0.014	0.002	10.068	-0.945	-0.945	0.000	0.000	0.000	0.000
155	B	448	PHE	0	0.000	0.014	8.119	2.130	2.130	0.000	0.000	0.000	0.000
156	B	449	LYS	1	0.831	0.924	5.242	-47.644	-47.644	0.000	0.000	0.000	0.000
157	B	450	LYS	1	0.866	0.899	11.177	-24.185	-24.185	0.000	0.000	0.000	0.000
158	B	451	LEU	0	-0.008	0.028	14.294	-0.356	-0.356	0.000	0.000	0.000	0.000
159	B	452	ARG	1	0.879	0.918	16.812	-12.529	-12.529	0.000	0.000	0.000	0.000
160	B	453	ASP	-1	-0.861	-0.923	20.219	12.607	12.607	0.000	0.000	0.000	0.000
161	B	454	GLH	0	-0.089	-0.069	16.811	-0.453	-0.453	0.000	0.000	0.000	0.000
162	B	455	THR	0	0.029	0.010	21.523	-0.283	-0.283	0.000	0.000	0.000	0.000
163	B	456	THR	0	0.069	0.019	22.104	0.536	0.536	0.000	0.000	0.000	0.000
164	B	457	PHE	0	0.017	0.010	22.638	0.389	0.389	0.000	0.000	0.000	0.000
165	B	458	SER	0	0.044	0.014	18.462	0.214	0.214	0.000	0.000	0.000	0.000
166	B	459	PHE	0	0.006	0.002	16.409	0.374	0.374	0.000	0.000	0.000	0.000
167	B	460	CYS	0	-0.103	-0.048	17.728	0.498	0.498	0.000	0.000	0.000	0.000
168	B	461	LEU	0	-0.041	-0.017	17.507	0.075	0.075	0.000	0.000	0.000	0.000
169	B	462	GLU	-1	-0.885	-0.887	13.475	20.276	20.276	0.000	0.000	0.000	0.000
170	B	463	SER	0	-0.054	-0.018	10.612	-0.127	-0.127	0.000	0.000	0.000	0.000
171	B	464	ASP	-1	-0.814	-0.918	12.858	19.515	19.515	0.000	0.000	0.000	0.000
172	B	465	TRP	0	-0.005	-0.021	8.075	0.952	0.952	0.000	0.000	0.000	0.000
173	B	466	ALA	0	-0.049	-0.010	12.873	0.222	0.222	0.000	0.000	0.000	0.000
174	B	467	GLY	0	0.038	0.037	13.066	-0.057	-0.057	0.000	0.000	0.000	0.000
175	B	468	GLY	0	-0.005	-0.011	13.832	-1.377	-1.377	0.000	0.000	0.000	0.000
176	B	469	VAL	0	-0.054	-0.030	16.021	0.418	0.418	0.000	0.000	0.000	0.000
177	B	470	LYS	1	0.937	0.963	13.201	-18.880	-18.880	0.000	0.000	0.000	0.000
178	B	471	VAL	0	0.000	0.002	18.500	-0.440	-0.440	0.000	0.000	0.000	0.000
179	B	472	ASP	-1	-0.795	-0.875	21.604	11.150	11.150	0.000	0.000	0.000	0.000
180	B	473	LEU	0	0.044	-0.007	23.628	-0.159	-0.159	0.000	0.000	0.000	0.000
181	B	474	ALA	0	-0.051	-0.008	26.111	-0.295	-0.295	0.000	0.000	0.000	0.000
182	B	475	GLY	0	0.046	0.033	26.719	-0.302	-0.302	0.000	0.000	0.000	0.000
183	B	476	ARG	1	0.858	0.906	26.241	-10.076	-10.076	0.000	0.000	0.000	0.000
184	B	477	GLY	0	0.070	0.021	23.746	0.429	0.429	0.000	0.000	0.000	0.000
185	B	478	LEU	0	0.040	0.009	24.270	0.299	0.299	0.000	0.000	0.000	0.000
186	B	479	ALA	0	-0.007	0.017	26.012	-0.026	-0.026	0.000	0.000	0.000	0.000
187	B	480	LEU	0	-0.008	-0.010	21.952	-0.013	-0.013	0.000	0.000	0.000	0.000
188	B	481	VAL	0	0.010	0.004	21.620	0.303	0.303	0.000	0.000	0.000	0.000
189	B	482	TRP	0	0.007	-0.009	23.900	0.180	0.180	0.000	0.000	0.000	0.000
190	B	483	ARG	1	0.912	0.951	23.963	-12.200	-12.200	0.000	0.000	0.000	0.000
191	B	484	ARG	1	0.870	0.915	16.871	-16.074	-16.074	0.000	0.000	0.000	0.000
192	B	485	GLN	0	0.016	0.022	23.869	-0.036	-0.036	0.000	0.000	0.000	0.000
193	B	486	ILE	0	0.040	0.024	25.332	-0.027	-0.027	0.000	0.000	0.000	0.000
194	B	487	GLN	0	-0.017	-0.018	24.660	-0.038	-0.038	0.000	0.000	0.000	0.000
195	B	488	GLN	0	-0.024	0.001	21.293	0.564	0.564	0.000	0.000	0.000	0.000
196	B	489	LEU	0	-0.048	0.001	24.974	-0.095	-0.095	0.000	0.000	0.000	0.000
197	B	490	ASN	0	0.043	0.008	27.456	0.331	0.331	0.000	0.000	0.000	0.000
198	B	491	ARG	1	0.831	0.884	28.958	-9.753	-9.753	0.000	0.000	0.000	0.000
199	B	492	VAL	0	0.022	0.029	28.922	-0.393	-0.393	0.000	0.000	0.000	0.000
200	B	493	SER	0	0.057	0.017	28.110	0.441	0.441	0.000	0.000	0.000	0.000
201	B	494	LEU	0	0.033	0.002	25.991	-0.057	-0.057	0.000	0.000	0.000	0.000
202	B	495	GLU	-1	-0.879	-0.961	28.286	9.574	9.574	0.000	0.000	0.000	0.000
203	B	496	MET	0	0.003	0.028	31.925	-0.207	-0.207	0.000	0.000	0.000	0.000
204	B	497	ALA	0	0.029	0.012	29.177	-0.226	-0.226	0.000	0.000	0.000	0.000
205	B	498	SER	0	-0.040	-0.033	30.518	-0.018	-0.018	0.000	0.000	0.000	0.000
206	B	499	ALA	0	0.008	0.027	32.163	-0.221	-0.221	0.000	0.000	0.000	0.000
207	B	500	VAL	0	-0.006	-0.008	33.598	-0.218	-0.218	0.000	0.000	0.000	0.000
208	B	501	VAL	0	0.012	-0.003	30.182	-0.160	-0.160	0.000	0.000	0.000	0.000
209	B	502	ASN	0	-0.073	-0.022	33.456	-0.214	-0.214	0.000	0.000	0.000	0.000
210	B	503	ALA	0	-0.006	0.005	35.822	-0.192	-0.192	0.000	0.000	0.000	0.000
211	B	504	TYR	0	0.002	-0.006	36.517	-0.256	-0.256	0.000	0.000	0.000	0.000
212	B	505	PRO	0	0.038	0.028	34.021	0.272	0.272	0.000	0.000	0.000	0.000
213	B	506	SER	0	-0.035	-0.037	32.652	0.186	0.186	0.000	0.000	0.000	0.000
214	B	507	PRO	0	0.080	0.037	30.533	-0.219	-0.219	0.000	0.000	0.000	0.000
215	B	508	GLN	0	0.026	0.014	33.452	-0.337	-0.337	0.000	0.000	0.000	0.000
216	B	509	LEU	0	-0.003	0.001	36.568	-0.223	-0.223	0.000	0.000	0.000	0.000
217	B	510	LEU	0	-0.019	-0.004	35.132	-0.184	-0.184	0.000	0.000	0.000	0.000
218	B	511	VAL	0	0.028	0.005	35.955	-0.143	-0.143	0.000	0.000	0.000	0.000
219	B	512	GLN	0	0.005	0.000	38.654	-0.165	-0.165	0.000	0.000	0.000	0.000
220	B	513	ALA	0	-0.013	0.011	41.186	-0.203	-0.203	0.000	0.000	0.000	0.000
221	B	514	TYR	0	0.062	0.018	37.462	-0.073	-0.073	0.000	0.000	0.000	0.000
222	B	515	GLN	0	0.004	0.012	42.331	-0.219	-0.219	0.000	0.000	0.000	0.000
223	B	516	GLN	0	-0.073	-0.035	44.711	-0.128	-0.128	0.000	0.000	0.000	0.000
224	B	517	CYS	0	-0.054	0.003	45.690	-0.052	-0.052	0.000	0.000	0.000	0.000
225	B	518	PHE	0	0.015	-0.005	48.266	-0.069	-0.069	0.000	0.000	0.000	0.000
226	B	519	SER	0	0.020	-0.006	49.223	-0.080	-0.080	0.000	0.000	0.000	0.000
227	B	520	ASP	-1	-0.754	-0.855	45.143	6.939	6.939	0.000	0.000	0.000	0.000
228	B	521	LYS	1	0.890	0.952	45.735	-6.146	-6.146	0.000	0.000	0.000	0.000
229	B	522	GLU	-1	-0.900	-0.963	47.117	6.314	6.314	0.000	0.000	0.000	0.000
230	B	523	ARG	1	0.876	0.932	43.061	-6.628	-6.628	0.000	0.000	0.000	0.000
231	B	524	GLN	0	-0.007	0.000	41.678	0.254	0.254	0.000	0.000	0.000	0.000
232	B	525	ASN	0	-0.072	-0.053	42.146	0.208	0.208	0.000	0.000	0.000	0.000
233	B	526	LEU	0	0.005	0.024	41.424	0.002	0.002	0.000	0.000	0.000	0.000
234	B	527	LEU	0	0.024	0.005	36.940	0.042	0.042	0.000	0.000	0.000	0.000
235	B	528	ALA	0	-0.042	-0.015	40.762	0.108	0.108	0.000	0.000	0.000	0.000
236	B	529	ASP	-1	-0.835	-0.906	42.440	6.945	6.945	0.000	0.000	0.000	0.000
237	B	530	ILE	0	-0.019	0.007	38.692	-0.077	-0.077	0.000	0.000	0.000	0.000
238	B	531	GLN	0	-0.010	-0.039	40.376	0.125	0.125	0.000	0.000	0.000	0.000
239	B	532	VAL	0	-0.009	-0.013	36.310	0.056	0.056	0.000	0.000	0.000	0.000
240	B	533	ARG	1	0.850	0.916	35.370	-8.579	-8.579	0.000	0.000	0.000	0.000
241	B	534	ARG	0	0.034	0.037	38.816	-0.180	-0.180	0.000	0.000	0.000	0.000
242	B	535	GLY	0	0.040	0.013	41.585	0.074	0.074	0.000	0.000	0.000	0.000
243	B	536	GLU	-1	-0.873	-0.896	40.064	8.015	8.015	0.000	0.000	0.000	0.000
244	B	537	GLY	0	0.026	0.033	42.726	-0.111	-0.111	0.000	0.000	0.000	0.000
245	B	538	VAL	0	-0.038	-0.040	40.040	-0.087	-0.087	0.000	0.000	0.000	0.000
246	B	539	THR	0	-0.069	-0.032	38.313	0.103	0.103	0.000	0.000	0.000	0.000
247	B	540	SER	-1	-0.794	-0.859	41.021	7.470	7.470	0.000	0.000	0.000	0.000
248	B	541	THR	0	-0.141	-0.104	40.287	0.245	0.245	0.000	0.000	0.000	0.000
249	B	542	SER	0	0.075	0.012	39.986	-0.026	-0.026	0.000	0.000	0.000	0.000
250	B	543	ARG	1	0.884	0.963	39.717	-7.125	-7.125	0.000	0.000	0.000	0.000
251	B	544	ARG	1	0.829	0.890	40.649	-7.100	-7.100	0.000	0.000	0.000	0.000
252	B	545	ILE	0	-0.023	0.007	35.784	0.122	0.122	0.000	0.000	0.000	0.000
253	B	546	GLY	0	-0.001	0.006	38.626	0.098	0.098	0.000	0.000	0.000	0.000
254	B	547	PRO	0	0.017	-0.022	40.520	0.093	0.093	0.000	0.000	0.000	0.000
255	B	548	GLU	-1	-0.749	-0.827	36.341	8.966	8.966	0.000	0.000	0.000	0.000
256	B	549	LEU	0	0.052	0.023	33.181	0.075	0.075	0.000	0.000	0.000	0.000
257	B	550	SER	0	0.020	0.003	36.638	0.074	0.074	0.000	0.000	0.000	0.000
258	B	551	ARG	1	0.881	0.956	38.822	-7.863	-7.863	0.000	0.000	0.000	0.000
259	B	552	ARG	1	0.822	0.878	31.678	-9.461	-9.461	0.000	0.000	0.000	0.000
260	B	553	ILE	0	0.024	0.009	32.728	0.143	0.143	0.000	0.000	0.000	0.000
261	B	554	TYR	0	-0.024	-0.018	34.838	0.070	0.070	0.000	0.000	0.000	0.000
262	B	555	LEU	0	0.000	-0.004	36.680	-0.032	-0.032	0.000	0.000	0.000	0.000
263	B	556	GLN	0	-0.014	-0.002	29.849	0.160	0.160	0.000	0.000	0.000	0.000
264	B	557	MET	0	-0.071	-0.025	31.881	0.277	0.277	0.000	0.000	0.000	0.000
265	B	558	THR	0	-0.036	-0.025	34.299	-0.144	-0.144	0.000	0.000	0.000	0.000
266	B	559	THR	0	-0.026	-0.008	35.212	-0.215	-0.215	0.000	0.000	0.000	0.000
267	B	560	LEU	0	0.017	0.008	35.647	0.181	0.181	0.000	0.000	0.000	0.000
268	B	561	GLN	0	-0.059	-0.032	36.457	0.020	0.020	0.000	0.000	0.000	0.000
269	B	562	PRO	0	0.026	0.003	31.265	0.072	0.072	0.000	0.000	0.000	0.000
270	B	563	HIS	0	0.008	0.001	30.992	0.304	0.304	0.000	0.000	0.000	0.000
271	B	564	LEU	0	-0.031	0.002	33.371	-0.079	-0.079	0.000	0.000	0.000	0.000
272	B	565	SER	0	-0.005	0.015	33.527	0.306	0.306	0.000	0.000	0.000	0.000
273	B	566	LEU	0	-0.049	-0.025	31.385	-0.269	-0.269	0.000	0.000	0.000	0.000
274	B	567	ASP	-1	-0.837	-0.939	34.668	8.996	8.996	0.000	0.000	0.000	0.000
275	B	568	SER	0	-0.039	-0.011	37.333	-0.122	-0.122	0.000	0.000	0.000	0.000

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