FMO DATABASE

FMODB ID: 39Q7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3162467.379271
FMO2-HF: Nuclear repulsion	3053693.635361
FMO2-HF: Total energy	-108773.743911
FMO2-MP2: Total energy	-109087.639701

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.
-83.817	-83.66	27.645	-13.935	-13.868	0.156

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 : -0.808 / q_NPA : -0.902

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	0.065	0.027	2.417	-9.498	-3.900	1.766	-2.946	-4.419	0.019
4	B	250	LYS	1	0.852	0.908	4.302	-37.616	-37.412	0.000	-0.034	-0.170	0.000
5	B	251	HIS	0	-0.012	-0.019	7.142	-3.686	-3.686	0.000	0.000	0.000	0.000
6	B	252	ILE	0	-0.038	0.001	6.537	-1.864	-1.864	0.000	0.000	0.000	0.000
7	B	253	ILE	0	-0.064	-0.019	9.211	-0.169	-0.169	0.000	0.000	0.000	0.000
8	B	254	VAL	0	0.023	0.008	10.438	0.455	0.455	0.000	0.000	0.000	0.000
9	B	255	VAL	0	0.005	0.002	13.294	-0.822	-0.822	0.000	0.000	0.000	0.000
10	B	256	LEU	0	0.010	-0.003	14.910	-0.134	-0.134	0.000	0.000	0.000	0.000
11	B	257	ASP	-1	-0.700	-0.864	18.605	12.186	12.186	0.000	0.000	0.000	0.000
12	B	258	PRO	0	-0.012	-0.008	22.270	0.199	0.199	0.000	0.000	0.000	0.000
13	B	259	VAL	0	-0.008	-0.016	24.610	-0.094	-0.094	0.000	0.000	0.000	0.000
14	B	260	LEU	0	-0.021	0.000	18.222	-0.121	-0.121	0.000	0.000	0.000	0.000
15	B	261	LEU	0	-0.034	-0.016	19.135	0.259	0.259	0.000	0.000	0.000	0.000
16	B	262	GLN	0	-0.060	-0.017	22.710	-0.088	-0.088	0.000	0.000	0.000	0.000
17	B	263	MET	0	-0.030	-0.011	23.249	-0.714	-0.714	0.000	0.000	0.000	0.000
18	B	264	GLU	-1	-0.788	-0.885	24.648	12.201	12.201	0.000	0.000	0.000	0.000
19	B	265	GLY	0	0.004	0.006	21.748	0.173	0.173	0.000	0.000	0.000	0.000
20	B	266	GLY	0	0.004	0.010	20.066	0.989	0.989	0.000	0.000	0.000	0.000
21	B	267	GLY	0	0.032	0.006	19.500	0.762	0.762	0.000	0.000	0.000	0.000
22	B	268	GLN	0	-0.019	-0.017	17.913	1.185	1.185	0.000	0.000	0.000	0.000
23	B	269	LEU	0	0.005	0.007	14.359	1.302	1.302	0.000	0.000	0.000	0.000
24	B	270	LEU	0	0.063	0.021	14.555	1.669	1.669	0.000	0.000	0.000	0.000
25	B	271	GLY	0	-0.020	-0.005	15.194	0.858	0.858	0.000	0.000	0.000	0.000
26	B	272	ALA	0	-0.004	-0.007	12.617	0.986	0.986	0.000	0.000	0.000	0.000
27	B	273	LEU	0	0.019	0.010	9.781	2.749	2.749	0.000	0.000	0.000	0.000
28	B	274	GLN	0	-0.015	-0.017	10.373	1.744	1.744	0.000	0.000	0.000	0.000
29	B	275	THR	0	-0.109	-0.046	10.398	0.427	0.427	0.000	0.000	0.000	0.000
30	B	276	MET	0	-0.043	-0.010	5.905	7.128	7.314	-0.001	-0.006	-0.179	0.000
31	B	277	GLU	-1	-0.814	-0.883	6.254	31.280	31.280	0.000	0.000	0.000	0.000
32	B	278	CYS	0	-0.053	-0.021	7.344	0.791	0.791	0.000	0.000	0.000	0.000
33	B	279	ARG	1	0.926	0.966	8.835	-24.801	-24.801	0.000	0.000	0.000	0.000
34	B	280	CYS	0	0.000	0.010	12.422	-0.423	-0.423	0.000	0.000	0.000	0.000
35	B	281	VAL	0	-0.006	-0.002	14.895	-0.996	-0.996	0.000	0.000	0.000	0.000
36	B	282	ILE	0	-0.017	-0.004	18.155	0.309	0.309	0.000	0.000	0.000	0.000
37	B	283	GLU	-1	-0.822	-0.886	21.114	14.283	14.283	0.000	0.000	0.000	0.000
38	B	284	ALA	0	-0.037	-0.024	23.237	0.218	0.218	0.000	0.000	0.000	0.000
39	B	285	GLN	0	-0.022	-0.013	19.262	-0.623	-0.623	0.000	0.000	0.000	0.000
40	B	286	ALA	0	-0.024	-0.006	24.191	-0.522	-0.522	0.000	0.000	0.000	0.000
41	B	287	VAL	0	-0.005	-0.007	23.241	-0.546	-0.546	0.000	0.000	0.000	0.000
42	B	288	PRO	0	0.024	0.022	24.236	0.563	0.563	0.000	0.000	0.000	0.000
43	B	289	CYS	0	-0.041	-0.017	23.752	0.110	0.110	0.000	0.000	0.000	0.000
44	B	290	SER	0	-0.020	-0.023	20.464	0.466	0.466	0.000	0.000	0.000	0.000
45	B	291	VAL	0	-0.001	-0.008	14.591	0.029	0.029	0.000	0.000	0.000	0.000
46	B	292	THR	0	-0.016	-0.001	15.870	0.155	0.155	0.000	0.000	0.000	0.000
47	B	293	TRP	0	0.053	0.005	10.095	0.370	0.370	0.000	0.000	0.000	0.000
48	B	294	ARG	1	0.768	0.846	13.328	-17.224	-17.224	0.000	0.000	0.000	0.000
49	B	295	ARG	1	0.794	0.890	7.651	-27.316	-27.316	0.000	0.000	0.000	0.000
50	B	305	ASP	-1	-0.953	-0.987	19.266	14.994	14.994	0.000	0.000	0.000	0.000
51	B	306	TRP	0	-0.017	-0.018	13.302	0.799	0.799	0.000	0.000	0.000	0.000
52	B	307	VAL	0	0.013	0.011	16.061	-0.273	-0.273	0.000	0.000	0.000	0.000
53	B	308	GLU	-1	-0.769	-0.863	16.001	17.483	17.483	0.000	0.000	0.000	0.000
54	B	309	GLU	-1	-0.851	-0.916	11.012	25.109	25.109	0.000	0.000	0.000	0.000
55	B	310	PRO	0	-0.028	-0.032	15.035	-0.372	-0.372	0.000	0.000	0.000	0.000
56	B	311	THR	0	0.060	0.034	13.838	0.002	0.002	0.000	0.000	0.000	0.000
57	B	312	VAL	0	-0.009	0.000	15.993	0.607	0.607	0.000	0.000	0.000	0.000
58	B	313	LEU	0	-0.006	0.004	14.560	-0.295	-0.295	0.000	0.000	0.000	0.000
59	B	314	VAL	0	0.007	-0.009	17.815	-0.062	-0.062	0.000	0.000	0.000	0.000
60	B	315	LEU	0	-0.047	-0.014	19.587	0.216	0.216	0.000	0.000	0.000	0.000
61	B	316	LEU	0	0.004	0.006	22.302	-0.507	-0.507	0.000	0.000	0.000	0.000
62	B	317	ARG	1	0.954	0.958	25.809	-11.128	-11.128	0.000	0.000	0.000	0.000
63	B	318	ALA	0	0.060	0.028	27.907	-0.191	-0.191	0.000	0.000	0.000	0.000
64	B	319	GLU	-1	-0.884	-0.943	29.904	8.831	8.831	0.000	0.000	0.000	0.000
65	B	320	ALA	0	-0.016	-0.004	30.294	-0.225	-0.225	0.000	0.000	0.000	0.000
66	B	321	PHE	0	0.033	0.010	28.993	-0.100	-0.100	0.000	0.000	0.000	0.000
67	B	322	VAL	0	-0.014	-0.011	31.087	-0.178	-0.178	0.000	0.000	0.000	0.000
68	B	323	SER	0	-0.010	-0.006	34.384	-0.284	-0.284	0.000	0.000	0.000	0.000
69	B	324	MET	0	-0.046	-0.010	30.632	-0.082	-0.082	0.000	0.000	0.000	0.000
70	B	325	ILE	0	-0.028	-0.015	32.598	-0.155	-0.155	0.000	0.000	0.000	0.000
71	B	326	ASP	-1	-0.849	-0.917	35.883	7.709	7.709	0.000	0.000	0.000	0.000
72	B	327	ASN	0	-0.044	-0.040	38.635	-0.215	-0.215	0.000	0.000	0.000	0.000
73	B	328	GLY	0	0.034	0.036	40.636	-0.033	-0.033	0.000	0.000	0.000	0.000
74	B	329	LYS	1	0.900	0.939	42.635	-7.107	-7.107	0.000	0.000	0.000	0.000
75	B	342	THR	0	-0.030	-0.012	36.371	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	343	LEU	0	0.054	0.019	35.900	0.203	0.203	0.000	0.000	0.000	0.000
77	B	344	GLN	0	-0.012	-0.026	32.314	0.208	0.208	0.000	0.000	0.000	0.000
78	B	345	GLY	0	0.021	0.015	32.370	0.213	0.213	0.000	0.000	0.000	0.000
79	B	346	PHE	0	0.038	0.012	27.811	0.174	0.174	0.000	0.000	0.000	0.000
80	B	347	VAL	0	0.056	0.021	26.850	0.294	0.294	0.000	0.000	0.000	0.000
81	B	348	THR	0	-0.002	0.024	28.566	0.259	0.259	0.000	0.000	0.000	0.000
82	B	349	ASP	-1	-0.849	-0.936	30.713	10.224	10.224	0.000	0.000	0.000	0.000
83	B	350	ILE	0	-0.001	0.018	25.177	0.202	0.202	0.000	0.000	0.000	0.000
84	B	351	THR	0	-0.022	-0.033	26.283	0.494	0.494	0.000	0.000	0.000	0.000
85	B	352	ALA	0	-0.052	-0.028	27.357	0.131	0.131	0.000	0.000	0.000	0.000
86	B	353	LYS	1	0.795	0.883	28.039	-10.532	-10.532	0.000	0.000	0.000	0.000
87	B	354	THR	0	-0.017	0.004	22.556	0.442	0.442	0.000	0.000	0.000	0.000
88	B	355	ALA	0	-0.002	-0.008	23.964	0.490	0.490	0.000	0.000	0.000	0.000
89	B	356	GLY	0	0.023	0.018	25.079	0.114	0.114	0.000	0.000	0.000	0.000
90	B	357	LYS	1	0.718	0.871	18.224	-16.418	-16.418	0.000	0.000	0.000	0.000
91	B	358	ALA	0	-0.010	-0.006	18.493	0.897	0.897	0.000	0.000	0.000	0.000
92	B	359	LEU	0	0.017	0.015	18.878	0.896	0.896	0.000	0.000	0.000	0.000
93	B	360	SER	0	-0.025	-0.008	17.622	0.312	0.312	0.000	0.000	0.000	0.000
94	B	361	LEU	0	0.032	0.007	19.659	-0.033	-0.033	0.000	0.000	0.000	0.000
95	B	362	VAL	0	-0.031	-0.015	17.658	0.286	0.286	0.000	0.000	0.000	0.000
96	B	363	ILE	0	0.018	0.014	21.044	-0.245	-0.245	0.000	0.000	0.000	0.000
97	B	364	VAL	0	-0.027	-0.022	21.937	0.502	0.502	0.000	0.000	0.000	0.000
98	B	365	ASP	-1	-0.766	-0.913	24.588	11.095	11.095	0.000	0.000	0.000	0.000
99	B	366	GLN	0	-0.057	-0.023	25.468	-0.029	-0.029	0.000	0.000	0.000	0.000
100	B	367	GLU	-1	-0.969	-0.994	26.895	10.154	10.154	0.000	0.000	0.000	0.000
101	B	368	LYS	1	0.733	0.851	26.098	-12.572	-12.572	0.000	0.000	0.000	0.000
102	B	369	TYR	0	0.081	0.049	30.369	-0.211	-0.211	0.000	0.000	0.000	0.000
103	B	370	PHE	0	0.007	0.002	29.141	-0.266	-0.266	0.000	0.000	0.000	0.000
104	B	371	ARG	1	0.905	0.960	30.821	-9.486	-9.486	0.000	0.000	0.000	0.000
105	B	372	SER	0	-0.026	-0.012	31.304	-0.166	-0.166	0.000	0.000	0.000	0.000
106	B	399	GLN	0	-0.062	-0.039	37.745	-0.112	-0.112	0.000	0.000	0.000	0.000
107	B	400	LEU	0	-0.052	-0.025	37.674	0.107	0.107	0.000	0.000	0.000	0.000
108	B	401	PRO	0	-0.035	-0.019	41.824	-0.059	-0.059	0.000	0.000	0.000	0.000
109	B	402	GLU	-1	-0.945	-0.959	39.527	7.938	7.938	0.000	0.000	0.000	0.000
110	B	403	VAL	0	-0.001	0.009	34.830	-0.060	-0.060	0.000	0.000	0.000	0.000
111	B	404	SER	0	-0.033	-0.046	35.895	0.265	0.265	0.000	0.000	0.000	0.000
112	B	405	ARG	1	0.855	0.882	29.263	-10.421	-10.421	0.000	0.000	0.000	0.000
113	B	406	VAL	0	-0.002	0.017	33.249	0.237	0.237	0.000	0.000	0.000	0.000
114	B	407	ASP	-1	-0.786	-0.858	35.113	8.482	8.482	0.000	0.000	0.000	0.000
115	B	408	ALA	0	-0.001	0.000	30.920	0.125	0.125	0.000	0.000	0.000	0.000
116	B	409	GLU	-1	-0.881	-0.934	29.893	10.593	10.593	0.000	0.000	0.000	0.000
117	B	410	GLU	-1	-0.920	-0.966	31.495	8.603	8.603	0.000	0.000	0.000	0.000
118	B	411	ALA	0	-0.010	-0.001	32.577	0.043	0.043	0.000	0.000	0.000	0.000
119	B	412	LEU	0	-0.050	-0.027	26.047	0.222	0.222	0.000	0.000	0.000	0.000
120	B	413	VAL	0	0.007	0.005	29.011	0.228	0.228	0.000	0.000	0.000	0.000
121	B	414	ASP	-1	-0.860	-0.930	30.979	9.168	9.168	0.000	0.000	0.000	0.000
122	B	415	LEU	0	0.002	0.002	26.274	0.008	0.008	0.000	0.000	0.000	0.000
123	B	416	GLN	0	-0.030	-0.010	25.830	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	417	LEU	0	-0.059	-0.026	28.382	0.035	0.035	0.000	0.000	0.000	0.000
125	B	418	HIS	0	-0.090	-0.027	31.414	-0.439	-0.439	0.000	0.000	0.000	0.000
126	B	419	THR	0	-0.076	-0.051	27.845	0.090	0.090	0.000	0.000	0.000	0.000
127	B	420	GLU	-1	-0.931	-0.966	24.291	12.024	12.024	0.000	0.000	0.000	0.000
128	B	421	ALA	0	-0.068	-0.022	23.085	0.729	0.729	0.000	0.000	0.000	0.000
129	B	422	GLN	0	-0.001	0.000	18.489	0.012	0.012	0.000	0.000	0.000	0.000
130	B	423	ALA	0	0.032	0.009	21.396	0.063	0.063	0.000	0.000	0.000	0.000
131	B	424	GLN	0	-0.036	-0.005	17.005	-0.356	-0.356	0.000	0.000	0.000	0.000
132	B	425	ILE	0	0.030	0.015	22.358	-0.174	-0.174	0.000	0.000	0.000	0.000
133	B	426	VAL	0	-0.055	-0.010	18.765	0.374	0.374	0.000	0.000	0.000	0.000
134	B	427	GLN	0	0.051	0.012	22.228	-0.835	-0.835	0.000	0.000	0.000	0.000
135	B	428	SER	0	0.016	0.001	21.671	-0.434	-0.434	0.000	0.000	0.000	0.000
136	B	429	TRP	0	0.030	0.006	20.775	0.996	0.996	0.000	0.000	0.000	0.000
137	B	430	LYS	1	0.783	0.893	14.651	-20.390	-20.390	0.000	0.000	0.000	0.000
138	B	431	GLU	-1	-0.784	-0.887	16.520	16.468	16.468	0.000	0.000	0.000	0.000
139	B	432	LEU	0	0.044	0.031	15.784	1.277	1.277	0.000	0.000	0.000	0.000
140	B	433	ALA	0	-0.004	0.010	14.840	1.316	1.316	0.000	0.000	0.000	0.000
141	B	434	ASP	-1	-0.768	-0.869	11.731	25.791	25.791	0.000	0.000	0.000	0.000
142	B	435	PHE	0	0.012	0.010	10.795	3.079	3.079	0.000	0.000	0.000	0.000
143	B	436	THR	0	0.036	0.001	11.279	1.289	1.289	0.000	0.000	0.000	0.000
144	B	437	CYS	0	-0.057	-0.020	8.116	1.728	1.728	0.000	0.000	0.000	0.000
145	B	438	ALA	0	0.008	-0.008	6.849	6.431	6.431	0.000	0.000	0.000	0.000
146	B	439	PHE	0	0.005	0.004	7.285	2.902	2.902	0.000	0.000	0.000	0.000
147	B	440	THR	0	0.003	-0.002	6.487	-0.543	-0.543	0.000	0.000	0.000	0.000
148	B	441	LYS	1	0.816	0.888	1.819	-142.369	-148.741	25.877	-10.879	-8.626	0.137
149	B	442	ALA	0	-0.052	-0.021	4.270	0.519	0.632	-0.001	-0.012	-0.100	0.000
150	B	443	VAL	0	0.009	0.000	7.372	-2.017	-2.017	0.000	0.000	0.000	0.000
151	B	444	ALA	0	-0.015	0.003	3.769	-1.937	-1.658	0.005	-0.050	-0.235	0.000
152	B	445	GLU	-1	-0.857	-0.926	4.639	42.025	42.174	-0.001	-0.008	-0.139	0.000
153	B	446	ALA	0	0.064	0.049	7.575	-0.619	-0.619	0.000	0.000	0.000	0.000
154	B	447	PRO	0	0.002	0.000	10.175	-0.952	-0.952	0.000	0.000	0.000	0.000
155	B	448	PHE	0	0.005	-0.002	8.012	1.849	1.849	0.000	0.000	0.000	0.000
156	B	449	LYS	1	0.837	0.930	5.049	-46.485	-46.485	0.000	0.000	0.000	0.000
157	B	450	LYS	1	0.852	0.908	10.981	-24.302	-24.302	0.000	0.000	0.000	0.000
158	B	451	LEU	0	0.006	0.031	14.186	-0.218	-0.218	0.000	0.000	0.000	0.000
159	B	452	ARG	1	0.849	0.904	16.628	-12.364	-12.364	0.000	0.000	0.000	0.000
160	B	453	ASP	-1	-0.834	-0.918	20.306	12.377	12.377	0.000	0.000	0.000	0.000
161	B	454	GLH	0	-0.082	-0.055	17.086	-0.437	-0.437	0.000	0.000	0.000	0.000
162	B	455	THR	0	0.020	0.004	21.837	-0.121	-0.121	0.000	0.000	0.000	0.000
163	B	456	THR	0	0.066	0.011	22.399	0.480	0.480	0.000	0.000	0.000	0.000
164	B	457	PHE	0	0.011	0.003	22.363	0.384	0.384	0.000	0.000	0.000	0.000
165	B	458	SER	0	0.018	0.010	18.430	0.155	0.155	0.000	0.000	0.000	0.000
166	B	459	PHE	0	0.018	0.016	16.204	0.281	0.281	0.000	0.000	0.000	0.000
167	B	460	CYS	0	-0.109	-0.048	17.585	0.375	0.375	0.000	0.000	0.000	0.000
168	B	461	LEU	0	-0.029	-0.012	17.392	-0.122	-0.122	0.000	0.000	0.000	0.000
169	B	462	GLU	-1	-0.871	-0.892	13.306	19.505	19.505	0.000	0.000	0.000	0.000
170	B	463	SER	0	-0.072	-0.034	9.880	-0.244	-0.244	0.000	0.000	0.000	0.000
171	B	464	ASP	-1	-0.778	-0.892	11.805	19.405	19.405	0.000	0.000	0.000	0.000
172	B	465	TRP	0	-0.015	-0.012	8.777	1.371	1.371	0.000	0.000	0.000	0.000
173	B	466	ALA	0	-0.042	-0.015	13.049	0.281	0.281	0.000	0.000	0.000	0.000
174	B	467	GLY	0	0.042	0.038	13.046	-0.104	-0.104	0.000	0.000	0.000	0.000
175	B	468	GLY	0	-0.015	-0.014	13.955	-1.260	-1.260	0.000	0.000	0.000	0.000
176	B	469	VAL	0	-0.049	-0.035	15.920	0.113	0.113	0.000	0.000	0.000	0.000
177	B	470	LYS	1	0.933	0.968	13.816	-18.205	-18.205	0.000	0.000	0.000	0.000
178	B	471	VAL	0	0.008	0.006	18.800	-0.443	-0.443	0.000	0.000	0.000	0.000
179	B	472	ASP	-1	-0.779	-0.864	21.783	10.956	10.956	0.000	0.000	0.000	0.000
180	B	473	LEU	0	0.026	-0.007	24.279	-0.136	-0.136	0.000	0.000	0.000	0.000
181	B	474	ALA	0	-0.040	-0.005	26.757	-0.339	-0.339	0.000	0.000	0.000	0.000
182	B	475	GLY	0	0.023	0.016	26.815	-0.247	-0.247	0.000	0.000	0.000	0.000
183	B	476	ARG	1	0.853	0.899	26.492	-9.926	-9.926	0.000	0.000	0.000	0.000
184	B	477	GLY	0	0.095	0.031	23.966	0.471	0.471	0.000	0.000	0.000	0.000
185	B	478	LEU	0	0.004	-0.002	24.769	0.218	0.218	0.000	0.000	0.000	0.000
186	B	479	ALA	0	0.029	0.021	26.350	-0.024	-0.024	0.000	0.000	0.000	0.000
187	B	480	LEU	0	-0.017	-0.002	21.813	-0.037	-0.037	0.000	0.000	0.000	0.000
188	B	481	VAL	0	0.002	0.000	21.748	0.302	0.302	0.000	0.000	0.000	0.000
189	B	482	TRP	0	0.014	-0.001	23.902	0.185	0.185	0.000	0.000	0.000	0.000
190	B	483	ARG	1	0.901	0.947	23.930	-11.976	-11.976	0.000	0.000	0.000	0.000
191	B	484	ARG	1	0.856	0.907	16.735	-15.655	-15.655	0.000	0.000	0.000	0.000
192	B	485	GLN	0	0.019	0.013	23.826	-0.056	-0.056	0.000	0.000	0.000	0.000
193	B	486	ILE	0	0.032	0.022	25.353	-0.061	-0.061	0.000	0.000	0.000	0.000
194	B	487	GLN	0	0.008	-0.011	24.541	-0.048	-0.048	0.000	0.000	0.000	0.000
195	B	488	GLN	0	-0.021	0.002	21.204	0.549	0.549	0.000	0.000	0.000	0.000
196	B	489	LEU	0	-0.057	-0.007	24.879	-0.113	-0.113	0.000	0.000	0.000	0.000
197	B	490	ASN	0	0.045	0.014	27.366	0.243	0.243	0.000	0.000	0.000	0.000
198	B	491	ARG	1	0.822	0.883	28.929	-9.655	-9.655	0.000	0.000	0.000	0.000
199	B	492	VAL	0	0.044	0.027	28.716	-0.381	-0.381	0.000	0.000	0.000	0.000
200	B	493	SER	0	0.037	0.004	28.321	0.405	0.405	0.000	0.000	0.000	0.000
201	B	494	LEU	0	0.039	0.007	25.993	-0.047	-0.047	0.000	0.000	0.000	0.000
202	B	495	GLU	-1	-0.854	-0.908	28.567	9.395	9.395	0.000	0.000	0.000	0.000
203	B	496	MET	0	0.020	0.030	32.104	-0.158	-0.158	0.000	0.000	0.000	0.000
204	B	497	ALA	0	0.037	0.013	28.953	-0.203	-0.203	0.000	0.000	0.000	0.000
205	B	498	SER	0	-0.046	-0.045	30.277	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	499	ALA	0	0.001	0.014	31.928	-0.191	-0.191	0.000	0.000	0.000	0.000
207	B	500	VAL	0	-0.011	-0.007	33.458	-0.233	-0.233	0.000	0.000	0.000	0.000
208	B	501	VAL	0	-0.003	-0.005	30.102	-0.144	-0.144	0.000	0.000	0.000	0.000
209	B	502	ASN	0	-0.085	-0.042	33.496	-0.252	-0.252	0.000	0.000	0.000	0.000
210	B	503	ALA	0	0.001	0.012	36.129	-0.184	-0.184	0.000	0.000	0.000	0.000
211	B	504	TYR	0	-0.007	-0.007	36.359	-0.254	-0.254	0.000	0.000	0.000	0.000
212	B	505	PRO	0	0.050	0.029	34.157	0.257	0.257	0.000	0.000	0.000	0.000
213	B	506	SER	0	-0.031	-0.031	32.495	0.221	0.221	0.000	0.000	0.000	0.000
214	B	507	PRO	0	0.063	0.028	30.474	-0.219	-0.219	0.000	0.000	0.000	0.000
215	B	508	GLN	0	0.035	0.019	33.425	-0.315	-0.315	0.000	0.000	0.000	0.000
216	B	509	LEU	0	-0.020	0.001	36.601	-0.226	-0.226	0.000	0.000	0.000	0.000
217	B	510	LEU	0	0.006	0.014	35.001	-0.178	-0.178	0.000	0.000	0.000	0.000
218	B	511	VAL	0	0.037	0.015	35.959	-0.161	-0.161	0.000	0.000	0.000	0.000
219	B	512	GLN	0	-0.015	-0.019	38.622	-0.148	-0.148	0.000	0.000	0.000	0.000
220	B	513	ALA	0	-0.001	0.012	41.114	-0.204	-0.204	0.000	0.000	0.000	0.000
221	B	514	TYR	0	0.059	0.017	37.166	-0.088	-0.088	0.000	0.000	0.000	0.000
222	B	515	GLN	0	-0.009	0.003	41.952	-0.239	-0.239	0.000	0.000	0.000	0.000
223	B	516	GLN	0	-0.035	-0.023	44.760	-0.107	-0.107	0.000	0.000	0.000	0.000
224	B	517	CYS	0	-0.076	-0.005	45.421	-0.066	-0.066	0.000	0.000	0.000	0.000
225	B	518	PHE	0	0.031	0.005	47.961	-0.053	-0.053	0.000	0.000	0.000	0.000
226	B	519	SER	0	-0.045	-0.040	49.694	-0.063	-0.063	0.000	0.000	0.000	0.000
227	B	520	ASP	-1	-0.739	-0.849	44.776	6.868	6.868	0.000	0.000	0.000	0.000
228	B	521	LYS	1	0.829	0.912	45.458	-6.018	-6.018	0.000	0.000	0.000	0.000
229	B	522	GLU	-1	-0.750	-0.851	47.015	6.202	6.202	0.000	0.000	0.000	0.000
230	B	523	ARG	1	0.826	0.911	42.607	-6.521	-6.521	0.000	0.000	0.000	0.000
231	B	524	GLN	0	0.026	0.002	41.179	0.293	0.293	0.000	0.000	0.000	0.000
232	B	525	ASN	0	-0.085	-0.055	41.549	0.226	0.226	0.000	0.000	0.000	0.000
233	B	526	LEU	0	0.003	0.021	41.573	-0.011	-0.011	0.000	0.000	0.000	0.000
234	B	527	LEU	0	0.030	0.006	36.266	0.046	0.046	0.000	0.000	0.000	0.000
235	B	528	ALA	0	-0.028	-0.008	40.319	0.093	0.093	0.000	0.000	0.000	0.000
236	B	529	ASP	-1	-0.839	-0.906	41.949	6.896	6.896	0.000	0.000	0.000	0.000
237	B	530	ILE	0	-0.025	0.008	38.208	-0.071	-0.071	0.000	0.000	0.000	0.000
238	B	531	GLN	0	0.028	-0.009	40.044	0.128	0.128	0.000	0.000	0.000	0.000
239	B	532	VAL	0	-0.020	-0.020	36.014	0.053	0.053	0.000	0.000	0.000	0.000
240	B	533	ARG	1	0.833	0.896	35.316	-8.506	-8.506	0.000	0.000	0.000	0.000
241	B	534	ARG	0	0.023	0.035	38.795	-0.227	-0.227	0.000	0.000	0.000	0.000
242	B	535	GLY	0	0.005	-0.001	41.593	0.076	0.076	0.000	0.000	0.000	0.000
243	B	536	GLU	-1	-0.811	-0.889	39.898	8.051	8.051	0.000	0.000	0.000	0.000
244	B	537	GLY	0	-0.004	-0.002	43.074	-0.206	-0.206	0.000	0.000	0.000	0.000
245	B	538	VAL	0	-0.045	-0.019	40.166	-0.073	-0.073	0.000	0.000	0.000	0.000
246	B	539	THR	0	-0.114	-0.062	38.357	0.209	0.209	0.000	0.000	0.000	0.000
247	B	540	SER	-1	-0.747	-0.840	40.886	7.503	7.503	0.000	0.000	0.000	0.000
248	B	541	THR	0	-0.099	-0.064	40.829	0.235	0.235	0.000	0.000	0.000	0.000
249	B	542	SER	0	0.039	0.015	39.611	-0.149	-0.149	0.000	0.000	0.000	0.000
250	B	543	ARG	1	0.864	0.928	39.528	-7.020	-7.020	0.000	0.000	0.000	0.000
251	B	544	ARG	1	0.815	0.882	40.599	-7.023	-7.023	0.000	0.000	0.000	0.000
252	B	545	ILE	0	-0.021	0.003	35.318	0.089	0.089	0.000	0.000	0.000	0.000
253	B	546	GLY	0	0.023	0.018	38.187	0.099	0.099	0.000	0.000	0.000	0.000
254	B	547	PRO	0	0.007	-0.022	39.853	0.112	0.112	0.000	0.000	0.000	0.000
255	B	548	GLU	-1	-0.771	-0.838	36.102	8.854	8.854	0.000	0.000	0.000	0.000
256	B	549	LEU	0	0.046	0.027	32.364	0.085	0.085	0.000	0.000	0.000	0.000
257	B	550	SER	0	-0.012	-0.020	35.898	0.080	0.080	0.000	0.000	0.000	0.000
258	B	551	ARG	1	0.886	0.943	38.065	-7.686	-7.686	0.000	0.000	0.000	0.000
259	B	552	ARG	1	0.797	0.879	31.613	-9.275	-9.275	0.000	0.000	0.000	0.000
260	B	553	ILE	0	0.032	0.018	32.477	0.160	0.160	0.000	0.000	0.000	0.000
261	B	554	TYR	0	-0.048	-0.042	34.483	0.061	0.061	0.000	0.000	0.000	0.000
262	B	555	LEU	0	0.005	0.001	36.277	-0.022	-0.022	0.000	0.000	0.000	0.000
263	B	556	GLN	0	0.000	-0.015	29.629	0.182	0.182	0.000	0.000	0.000	0.000
264	B	557	MET	0	-0.069	-0.022	31.899	0.273	0.273	0.000	0.000	0.000	0.000
265	B	558	THR	0	-0.030	-0.021	34.157	-0.132	-0.132	0.000	0.000	0.000	0.000
266	B	559	THR	0	-0.033	-0.001	34.463	-0.264	-0.264	0.000	0.000	0.000	0.000
267	B	560	LEU	0	0.009	0.005	35.340	0.161	0.161	0.000	0.000	0.000	0.000
268	B	561	GLN	0	-0.041	-0.023	36.144	0.008	0.008	0.000	0.000	0.000	0.000
269	B	562	PRO	0	0.015	-0.002	30.599	0.051	0.051	0.000	0.000	0.000	0.000
270	B	563	HIS	0	0.007	0.003	31.045	0.360	0.360	0.000	0.000	0.000	0.000
271	B	564	LEU	0	-0.051	-0.011	33.010	-0.091	-0.091	0.000	0.000	0.000	0.000
272	B	565	SER	0	0.018	0.016	33.256	0.163	0.163	0.000	0.000	0.000	0.000
273	B	566	LEU	0	-0.029	-0.009	30.773	-0.225	-0.225	0.000	0.000	0.000	0.000
274	B	567	ASP	-1	-0.853	-0.936	34.125	9.022	9.022	0.000	0.000	0.000	0.000
275	B	568	SER	0	-0.007	0.000	36.865	-0.162	-0.162	0.000	0.000	0.000	0.000

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