FMO DATABASE

FMODB ID: LZJ79

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	OptH
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	-2951691.18223
FMO2-HF: Nuclear repulsion	2847147.68747
FMO2-HF: Total energy	-104543.49476
FMO2-MP2: Total energy	-104845.279701

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.
8.689	3.306	26.549	-12.31	-8.855	0.009

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 : -0.961 / q_NPA : -1.034

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	0.044	0.005	3.787	-2.950	-1.489	-0.009	-0.532	-0.920	0.002
4	B	250	LYS	1	0.904	1.009	1.750	-56.979	-65.328	25.691	-11.073	-6.268	0.005
5	B	251	HIS	0	-0.044	-0.009	2.188	-11.037	-9.797	0.866	-0.643	-1.462	0.002
6	B	252	ILE	0	0.008	-0.002	6.831	-2.677	-2.677	0.000	0.000	0.000	0.000
7	B	253	ILE	0	-0.117	-0.047	9.257	0.279	0.279	0.000	0.000	0.000	0.000
8	B	254	VAL	0	0.028	0.006	12.370	-0.579	-0.579	0.000	0.000	0.000	0.000
9	B	255	VAL	0	-0.021	-0.006	14.656	-0.184	-0.184	0.000	0.000	0.000	0.000
10	B	256	LEU	0	0.020	-0.004	17.664	-0.425	-0.425	0.000	0.000	0.000	0.000
11	B	257	ASP	-1	-0.711	-0.879	20.987	10.521	10.521	0.000	0.000	0.000	0.000
12	B	258	PRO	0	0.009	0.004	24.717	-0.049	-0.049	0.000	0.000	0.000	0.000
13	B	259	VAL	0	0.020	-0.002	26.903	-0.130	-0.130	0.000	0.000	0.000	0.000
14	B	260	LEU	0	0.009	-0.007	22.660	-0.191	-0.191	0.000	0.000	0.000	0.000
15	B	261	LEU	0	-0.047	-0.023	21.633	-0.038	-0.038	0.000	0.000	0.000	0.000
16	B	262	GLN	0	-0.092	-0.031	25.769	0.000	0.000	0.000	0.000	0.000	0.000
17	B	263	MET	0	-0.040	-0.004	27.687	-0.508	-0.508	0.000	0.000	0.000	0.000
18	B	264	GLU	-1	-0.915	-0.960	28.990	8.821	8.821	0.000	0.000	0.000	0.000
19	B	265	GLY	0	0.002	0.011	26.950	0.050	0.050	0.000	0.000	0.000	0.000
20	B	266	GLY	0	-0.012	-0.005	24.767	0.504	0.504	0.000	0.000	0.000	0.000
21	B	267	GLY	0	0.031	0.015	23.169	0.504	0.504	0.000	0.000	0.000	0.000
22	B	268	GLN	0	0.008	-0.001	22.291	0.544	0.544	0.000	0.000	0.000	0.000
23	B	269	LEU	0	-0.005	-0.002	19.402	0.589	0.589	0.000	0.000	0.000	0.000
24	B	270	LEU	0	0.043	0.009	17.804	0.661	0.661	0.000	0.000	0.000	0.000
25	B	271	GLY	0	-0.012	-0.009	17.787	0.702	0.702	0.000	0.000	0.000	0.000
26	B	272	ALA	0	-0.038	-0.022	17.079	0.710	0.710	0.000	0.000	0.000	0.000
27	B	273	LEU	0	0.014	-0.031	14.221	1.066	1.066	0.000	0.000	0.000	0.000
28	B	274	GLN	0	-0.010	-0.013	13.037	1.167	1.167	0.000	0.000	0.000	0.000
29	B	275	THR	0	-0.107	-0.021	13.172	0.913	0.913	0.000	0.000	0.000	0.000
30	B	276	MET	0	-0.042	-0.004	9.258	1.539	1.539	0.000	0.000	0.000	0.000
31	B	277	GLU	-1	-0.868	-0.942	4.221	38.436	38.701	0.001	-0.062	-0.205	0.000
32	B	278	CYS	0	-0.035	0.003	6.882	1.195	1.195	0.000	0.000	0.000	0.000
33	B	279	ARG	1	0.953	0.990	9.126	-24.309	-24.309	0.000	0.000	0.000	0.000
34	B	280	CYS	0	0.008	0.004	11.786	-0.436	-0.436	0.000	0.000	0.000	0.000
35	B	281	VAL	0	-0.015	-0.006	15.286	-0.182	-0.182	0.000	0.000	0.000	0.000
36	B	282	ILE	0	-0.032	-0.017	18.147	-0.158	-0.158	0.000	0.000	0.000	0.000
37	B	283	GLU	-1	-0.839	-0.915	21.131	13.265	13.265	0.000	0.000	0.000	0.000
38	B	284	ALA	0	-0.008	0.001	24.084	-0.097	-0.097	0.000	0.000	0.000	0.000
39	B	285	GLN	0	0.013	-0.001	21.741	0.698	0.698	0.000	0.000	0.000	0.000
40	B	286	ALA	0	-0.009	-0.003	26.508	-0.302	-0.302	0.000	0.000	0.000	0.000
41	B	287	VAL	0	-0.029	-0.002	27.126	-0.432	-0.432	0.000	0.000	0.000	0.000
42	B	288	PRO	0	0.030	0.012	27.768	0.339	0.339	0.000	0.000	0.000	0.000
43	B	289	CYS	0	-0.021	-0.007	27.157	-0.069	-0.069	0.000	0.000	0.000	0.000
44	B	290	SER	0	0.010	0.015	24.864	0.250	0.250	0.000	0.000	0.000	0.000
45	B	291	VAL	0	-0.016	-0.010	18.480	0.072	0.072	0.000	0.000	0.000	0.000
46	B	292	THR	0	-0.033	-0.021	19.223	0.063	0.063	0.000	0.000	0.000	0.000
47	B	293	TRP	0	0.051	-0.004	13.306	0.338	0.338	0.000	0.000	0.000	0.000
48	B	294	ARG	1	0.884	0.950	13.794	-15.990	-15.990	0.000	0.000	0.000	0.000
49	B	295	ARG	1	0.854	0.954	8.140	-23.720	-23.720	0.000	0.000	0.000	0.000
50	B	305	ASP	-1	-0.972	-0.994	14.541	19.941	19.941	0.000	0.000	0.000	0.000
51	B	306	TRP	0	-0.023	-0.024	10.570	0.746	0.746	0.000	0.000	0.000	0.000
52	B	307	VAL	0	0.019	0.010	13.395	-1.034	-1.034	0.000	0.000	0.000	0.000
53	B	308	GLU	-1	-0.880	-0.956	15.215	14.626	14.626	0.000	0.000	0.000	0.000
54	B	309	GLU	-1	-0.906	-0.952	13.737	19.672	19.672	0.000	0.000	0.000	0.000
55	B	310	PRO	0	-0.066	-0.035	17.053	-0.686	-0.686	0.000	0.000	0.000	0.000
56	B	311	THR	0	0.046	0.002	18.283	-0.211	-0.211	0.000	0.000	0.000	0.000
57	B	312	VAL	0	-0.009	0.008	20.428	0.222	0.222	0.000	0.000	0.000	0.000
58	B	313	LEU	0	-0.007	0.019	20.520	-0.354	-0.354	0.000	0.000	0.000	0.000
59	B	314	VAL	0	-0.002	-0.014	23.020	0.028	0.028	0.000	0.000	0.000	0.000
60	B	315	LEU	0	-0.054	-0.022	25.111	-0.077	-0.077	0.000	0.000	0.000	0.000
61	B	316	LEU	0	-0.023	-0.005	27.721	-0.260	-0.260	0.000	0.000	0.000	0.000
62	B	317	ARG	1	0.969	0.973	31.042	-8.395	-8.395	0.000	0.000	0.000	0.000
63	B	318	ALA	0	0.069	0.035	33.573	-0.113	-0.113	0.000	0.000	0.000	0.000
64	B	319	GLU	-1	-0.916	-0.954	36.469	7.203	7.203	0.000	0.000	0.000	0.000
65	B	320	ALA	0	-0.019	-0.028	35.858	-0.063	-0.063	0.000	0.000	0.000	0.000
66	B	321	PHE	0	-0.010	-0.005	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	322	VAL	0	0.060	-0.009	37.215	-0.081	-0.081	0.000	0.000	0.000	0.000
68	B	323	SER	0	-0.038	0.001	40.203	-0.211	-0.211	0.000	0.000	0.000	0.000
69	B	324	MET	0	-0.090	-0.009	36.674	-0.084	-0.084	0.000	0.000	0.000	0.000
70	B	325	ILE	0	-0.064	-0.001	39.685	-0.047	-0.047	0.000	0.000	0.000	0.000
71	B	326	ASP	-1	-0.855	-0.910	42.312	6.549	6.549	0.000	0.000	0.000	0.000
72	B	327	ASN	0	-0.047	-0.038	43.653	-0.012	-0.012	0.000	0.000	0.000	0.000
73	B	328	GLY	0	0.085	0.060	46.641	0.007	0.007	0.000	0.000	0.000	0.000
74	B	329	LYS	1	0.866	0.928	49.094	-6.164	-6.164	0.000	0.000	0.000	0.000
75	B	342	THR	0	-0.093	-0.060	40.938	0.087	0.087	0.000	0.000	0.000	0.000
76	B	343	LEU	0	0.108	0.029	41.359	-0.062	-0.062	0.000	0.000	0.000	0.000
77	B	344	GLN	0	0.096	0.042	37.931	0.259	0.259	0.000	0.000	0.000	0.000
78	B	345	GLY	0	-0.011	0.000	37.548	0.145	0.145	0.000	0.000	0.000	0.000
79	B	346	PHE	0	-0.027	-0.008	32.486	0.183	0.183	0.000	0.000	0.000	0.000
80	B	347	VAL	0	0.113	0.043	32.031	0.215	0.215	0.000	0.000	0.000	0.000
81	B	348	THR	0	0.002	0.031	32.962	0.209	0.209	0.000	0.000	0.000	0.000
82	B	349	ASP	-1	-0.811	-0.927	34.118	8.841	8.841	0.000	0.000	0.000	0.000
83	B	350	ILE	0	0.041	0.036	29.379	0.278	0.278	0.000	0.000	0.000	0.000
84	B	351	THR	0	0.006	-0.061	29.993	0.405	0.405	0.000	0.000	0.000	0.000
85	B	352	ALA	0	-0.114	-0.042	31.245	0.109	0.109	0.000	0.000	0.000	0.000
86	B	353	LYS	1	0.824	0.919	30.738	-8.924	-8.924	0.000	0.000	0.000	0.000
87	B	354	THR	0	-0.131	-0.036	26.158	0.388	0.388	0.000	0.000	0.000	0.000
88	B	355	ALA	0	-0.024	-0.020	26.760	0.326	0.326	0.000	0.000	0.000	0.000
89	B	356	GLY	0	-0.001	0.003	26.976	0.215	0.215	0.000	0.000	0.000	0.000
90	B	357	LYS	1	0.833	0.937	22.239	-12.702	-12.702	0.000	0.000	0.000	0.000
91	B	358	ALA	0	-0.006	-0.006	22.664	0.480	0.480	0.000	0.000	0.000	0.000
92	B	359	LEU	0	-0.001	0.002	23.845	0.365	0.365	0.000	0.000	0.000	0.000
93	B	360	SER	0	0.031	0.005	23.195	-0.053	-0.053	0.000	0.000	0.000	0.000
94	B	361	LEU	0	-0.009	-0.010	25.497	0.104	0.104	0.000	0.000	0.000	0.000
95	B	362	VAL	0	-0.009	-0.010	24.070	0.157	0.157	0.000	0.000	0.000	0.000
96	B	363	ILE	0	-0.006	0.000	27.425	-0.071	-0.071	0.000	0.000	0.000	0.000
97	B	364	VAL	0	-0.005	-0.006	28.097	0.080	0.080	0.000	0.000	0.000	0.000
98	B	365	ASP	-1	-0.831	-0.929	30.622	8.348	8.348	0.000	0.000	0.000	0.000
99	B	366	GLN	0	-0.087	-0.032	32.603	-0.104	-0.104	0.000	0.000	0.000	0.000
100	B	367	GLU	-1	-0.980	-0.996	35.901	7.194	7.194	0.000	0.000	0.000	0.000
101	B	404	SER	0	0.018	0.011	43.941	-0.034	-0.034	0.000	0.000	0.000	0.000
102	B	405	ARG	1	0.948	0.934	38.514	-7.314	-7.314	0.000	0.000	0.000	0.000
103	B	406	VAL	0	0.018	0.036	40.173	0.157	0.157	0.000	0.000	0.000	0.000
104	B	407	ASP	-1	-0.764	-0.875	42.103	6.724	6.724	0.000	0.000	0.000	0.000
105	B	408	ALA	0	-0.028	-0.019	37.730	0.108	0.108	0.000	0.000	0.000	0.000
106	B	409	GLU	-1	-0.965	-0.996	37.501	7.805	7.805	0.000	0.000	0.000	0.000
107	B	410	GLU	-1	-0.948	-0.971	38.471	6.826	6.826	0.000	0.000	0.000	0.000
108	B	411	ALA	0	0.017	0.018	38.994	0.049	0.049	0.000	0.000	0.000	0.000
109	B	412	LEU	0	-0.041	-0.022	33.485	0.183	0.183	0.000	0.000	0.000	0.000
110	B	413	VAL	0	-0.002	0.002	35.685	0.164	0.164	0.000	0.000	0.000	0.000
111	B	414	ASP	-1	-0.870	-0.939	37.543	7.490	7.490	0.000	0.000	0.000	0.000
112	B	415	LEU	0	-0.005	0.001	32.869	0.063	0.063	0.000	0.000	0.000	0.000
113	B	416	GLN	0	-0.048	-0.034	32.566	0.066	0.066	0.000	0.000	0.000	0.000
114	B	417	LEU	0	-0.085	-0.049	34.426	0.088	0.088	0.000	0.000	0.000	0.000
115	B	418	HIS	0	-0.111	-0.043	37.280	-0.159	-0.159	0.000	0.000	0.000	0.000
116	B	419	THR	0	-0.062	-0.022	33.182	0.159	0.159	0.000	0.000	0.000	0.000
117	B	420	GLU	-1	-0.959	-0.985	29.847	9.860	9.860	0.000	0.000	0.000	0.000
118	B	421	ALA	0	-0.068	-0.029	28.589	0.463	0.463	0.000	0.000	0.000	0.000
119	B	422	GLN	0	-0.010	-0.003	24.768	-0.369	-0.369	0.000	0.000	0.000	0.000
120	B	423	ALA	0	0.051	0.028	27.740	0.002	0.002	0.000	0.000	0.000	0.000
121	B	424	GLN	0	-0.026	-0.016	23.572	-0.088	-0.088	0.000	0.000	0.000	0.000
122	B	425	ILE	0	-0.020	-0.011	28.680	-0.064	-0.064	0.000	0.000	0.000	0.000
123	B	426	VAL	0	-0.012	0.013	25.200	0.182	0.182	0.000	0.000	0.000	0.000
124	B	427	GLN	0	0.068	0.022	28.589	-0.080	-0.080	0.000	0.000	0.000	0.000
125	B	428	SER	0	-0.064	-0.020	27.791	-0.052	-0.052	0.000	0.000	0.000	0.000
126	B	429	TRP	0	0.084	0.013	26.157	0.490	0.490	0.000	0.000	0.000	0.000
127	B	430	LYS	1	0.849	0.946	21.364	-11.903	-11.903	0.000	0.000	0.000	0.000
128	B	431	GLU	-1	-0.771	-0.883	22.565	10.641	10.641	0.000	0.000	0.000	0.000
129	B	432	LEU	0	0.042	0.032	22.176	0.555	0.555	0.000	0.000	0.000	0.000
130	B	433	ALA	0	-0.023	0.007	20.021	0.572	0.572	0.000	0.000	0.000	0.000
131	B	434	ASP	-1	-0.823	-0.918	18.157	14.053	14.053	0.000	0.000	0.000	0.000
132	B	435	PHE	0	-0.014	-0.009	17.671	0.800	0.800	0.000	0.000	0.000	0.000
133	B	436	THR	0	0.043	-0.011	17.752	0.445	0.445	0.000	0.000	0.000	0.000
134	B	437	CYS	0	-0.061	0.000	14.120	1.078	1.078	0.000	0.000	0.000	0.000
135	B	438	ALA	0	-0.084	-0.044	13.419	1.400	1.400	0.000	0.000	0.000	0.000
136	B	439	PHE	0	-0.005	-0.005	14.233	0.649	0.649	0.000	0.000	0.000	0.000
137	B	440	THR	0	0.006	-0.027	11.200	0.245	0.245	0.000	0.000	0.000	0.000
138	B	441	LYS	1	0.931	0.950	9.148	-18.923	-18.923	0.000	0.000	0.000	0.000
139	B	442	ALA	0	-0.010	0.008	10.358	0.839	0.839	0.000	0.000	0.000	0.000
140	B	443	VAL	0	0.009	0.015	12.890	0.305	0.305	0.000	0.000	0.000	0.000
141	B	444	ALA	0	-0.036	0.001	7.859	0.500	0.500	0.000	0.000	0.000	0.000
142	B	445	GLU	-1	-0.885	-0.935	8.526	27.570	27.570	0.000	0.000	0.000	0.000
143	B	446	ALA	0	0.060	0.045	10.562	-1.793	-1.793	0.000	0.000	0.000	0.000
144	B	447	PRO	0	-0.043	-0.030	10.481	-1.370	-1.370	0.000	0.000	0.000	0.000
145	B	448	PHE	0	0.015	0.004	12.201	1.277	1.277	0.000	0.000	0.000	0.000
146	B	449	LYS	1	0.775	0.896	13.119	-19.878	-19.878	0.000	0.000	0.000	0.000
147	B	450	LYS	1	0.902	0.922	16.514	-15.535	-15.535	0.000	0.000	0.000	0.000
148	B	451	LEU	0	-0.056	0.004	16.442	0.206	0.206	0.000	0.000	0.000	0.000
149	B	452	ARG	1	0.972	0.963	18.929	-12.004	-12.004	0.000	0.000	0.000	0.000
150	B	453	ASP	-1	-0.968	-0.977	22.636	11.447	11.447	0.000	0.000	0.000	0.000
151	B	454	GLH	0	-0.027	-0.014	20.148	-0.346	-0.346	0.000	0.000	0.000	0.000
152	B	455	THR	0	0.004	0.017	24.322	-0.408	-0.408	0.000	0.000	0.000	0.000
153	B	456	THR	0	0.082	0.009	25.237	0.451	0.451	0.000	0.000	0.000	0.000
154	B	457	PHE	0	0.007	0.010	25.252	0.214	0.214	0.000	0.000	0.000	0.000
155	B	458	SER	0	0.081	0.013	21.135	0.377	0.377	0.000	0.000	0.000	0.000
156	B	459	PHE	0	-0.027	0.002	20.777	0.520	0.520	0.000	0.000	0.000	0.000
157	B	460	CYS	0	-0.070	-0.033	21.197	0.348	0.348	0.000	0.000	0.000	0.000
158	B	461	LEU	0	-0.028	-0.006	19.947	0.058	0.058	0.000	0.000	0.000	0.000
159	B	462	GLU	-1	-0.826	-0.892	17.155	16.901	16.901	0.000	0.000	0.000	0.000
160	B	463	SER	0	-0.012	-0.005	14.627	-0.188	-0.188	0.000	0.000	0.000	0.000
161	B	464	ASP	-1	-0.845	-0.929	16.878	13.895	13.895	0.000	0.000	0.000	0.000
162	B	465	TRP	0	0.002	-0.024	14.214	0.502	0.502	0.000	0.000	0.000	0.000
163	B	466	ALA	0	-0.053	-0.009	17.539	0.027	0.027	0.000	0.000	0.000	0.000
164	B	467	GLY	0	0.023	0.031	17.184	0.087	0.087	0.000	0.000	0.000	0.000
165	B	468	GLY	0	-0.008	-0.015	17.918	-0.726	-0.726	0.000	0.000	0.000	0.000
166	B	469	VAL	0	-0.062	-0.034	19.990	-0.060	-0.060	0.000	0.000	0.000	0.000
167	B	470	LYS	1	0.961	0.971	17.184	-15.580	-15.580	0.000	0.000	0.000	0.000
168	B	471	VAL	0	-0.007	0.006	22.147	-0.518	-0.518	0.000	0.000	0.000	0.000
169	B	472	ASP	-1	-0.800	-0.860	24.734	10.848	10.848	0.000	0.000	0.000	0.000
170	B	473	LEU	0	0.066	-0.005	26.208	-0.116	-0.116	0.000	0.000	0.000	0.000
171	B	474	ALA	0	-0.071	-0.022	28.816	-0.237	-0.237	0.000	0.000	0.000	0.000
172	B	475	GLY	0	0.039	0.029	29.990	-0.305	-0.305	0.000	0.000	0.000	0.000
173	B	476	ARG	1	0.874	0.907	29.633	-9.787	-9.787	0.000	0.000	0.000	0.000
174	B	477	GLY	0	0.066	0.021	27.486	0.398	0.398	0.000	0.000	0.000	0.000
175	B	478	LEU	0	0.035	0.008	28.055	0.113	0.113	0.000	0.000	0.000	0.000
176	B	479	ALA	0	0.003	0.018	29.816	-0.068	-0.068	0.000	0.000	0.000	0.000
177	B	480	LEU	0	-0.002	-0.010	25.601	-0.114	-0.114	0.000	0.000	0.000	0.000
178	B	481	VAL	0	0.000	0.002	25.632	0.113	0.113	0.000	0.000	0.000	0.000
179	B	482	TRP	0	-0.014	-0.015	27.909	0.121	0.121	0.000	0.000	0.000	0.000
180	B	483	ARG	1	0.929	0.966	28.158	-9.936	-9.936	0.000	0.000	0.000	0.000
181	B	484	ARG	1	0.892	0.928	21.367	-12.591	-12.591	0.000	0.000	0.000	0.000
182	B	485	GLN	0	0.015	0.020	27.934	-0.215	-0.215	0.000	0.000	0.000	0.000
183	B	486	ILE	0	0.036	0.027	29.399	-0.038	-0.038	0.000	0.000	0.000	0.000
184	B	487	GLN	0	-0.013	-0.023	28.918	0.008	0.008	0.000	0.000	0.000	0.000
185	B	488	GLN	0	-0.020	0.001	25.543	0.301	0.301	0.000	0.000	0.000	0.000
186	B	489	LEU	0	0.001	0.025	29.000	-0.027	-0.027	0.000	0.000	0.000	0.000
187	B	490	ASN	0	0.036	0.009	31.449	0.115	0.115	0.000	0.000	0.000	0.000
188	B	491	ARG	1	0.897	0.946	33.125	-8.355	-8.355	0.000	0.000	0.000	0.000
189	B	492	VAL	0	0.029	0.040	33.056	-0.304	-0.304	0.000	0.000	0.000	0.000
190	B	493	SER	0	0.062	0.020	32.444	0.268	0.268	0.000	0.000	0.000	0.000
191	B	494	LEU	0	0.048	-0.002	30.488	0.022	0.022	0.000	0.000	0.000	0.000
192	B	495	GLU	-1	-0.879	-0.954	32.756	7.740	7.740	0.000	0.000	0.000	0.000
193	B	496	MET	0	-0.050	0.010	36.288	-0.148	-0.148	0.000	0.000	0.000	0.000
194	B	497	ALA	0	0.035	0.017	33.348	-0.113	-0.113	0.000	0.000	0.000	0.000
195	B	498	SER	0	-0.037	-0.028	34.877	0.031	0.031	0.000	0.000	0.000	0.000
196	B	499	ALA	0	0.007	0.021	36.336	-0.107	-0.107	0.000	0.000	0.000	0.000
197	B	500	VAL	0	-0.020	-0.015	37.608	-0.132	-0.132	0.000	0.000	0.000	0.000
198	B	501	VAL	0	0.009	-0.015	34.337	-0.068	-0.068	0.000	0.000	0.000	0.000
199	B	502	ASN	0	-0.058	-0.015	37.562	0.055	0.055	0.000	0.000	0.000	0.000
200	B	503	ALA	0	-0.040	-0.010	40.014	-0.115	-0.115	0.000	0.000	0.000	0.000
201	B	504	TYR	0	0.018	0.004	40.659	-0.164	-0.164	0.000	0.000	0.000	0.000
202	B	505	PRO	0	0.058	0.043	37.966	0.242	0.242	0.000	0.000	0.000	0.000
203	B	506	SER	0	-0.030	-0.035	36.411	0.191	0.191	0.000	0.000	0.000	0.000
204	B	507	PRO	0	0.070	0.033	34.364	-0.209	-0.209	0.000	0.000	0.000	0.000
205	B	508	GLN	0	0.033	0.018	37.451	-0.324	-0.324	0.000	0.000	0.000	0.000
206	B	509	LEU	0	0.008	0.004	40.432	-0.195	-0.195	0.000	0.000	0.000	0.000
207	B	510	LEU	0	-0.016	-0.006	38.372	-0.162	-0.162	0.000	0.000	0.000	0.000
208	B	511	VAL	0	0.013	-0.001	39.804	-0.138	-0.138	0.000	0.000	0.000	0.000
209	B	512	GLN	0	0.002	-0.008	42.537	-0.063	-0.063	0.000	0.000	0.000	0.000
210	B	513	ALA	0	0.012	0.021	45.058	-0.179	-0.179	0.000	0.000	0.000	0.000
211	B	514	TYR	0	0.012	-0.012	41.398	-0.082	-0.082	0.000	0.000	0.000	0.000
212	B	515	GLN	0	-0.035	-0.011	45.725	-0.195	-0.195	0.000	0.000	0.000	0.000
213	B	516	GLN	0	-0.053	-0.020	48.679	-0.040	-0.040	0.000	0.000	0.000	0.000
214	B	517	CYS	0	-0.077	-0.005	49.596	-0.092	-0.092	0.000	0.000	0.000	0.000
215	B	518	PHE	0	0.011	-0.003	52.065	-0.049	-0.049	0.000	0.000	0.000	0.000
216	B	519	SER	0	-0.025	-0.017	53.704	-0.040	-0.040	0.000	0.000	0.000	0.000
217	B	520	ASP	-1	-0.768	-0.888	50.272	6.499	6.499	0.000	0.000	0.000	0.000
218	B	521	LYS	1	0.868	0.941	49.704	-5.726	-5.726	0.000	0.000	0.000	0.000
219	B	522	GLU	-1	-0.888	-0.953	51.022	5.920	5.920	0.000	0.000	0.000	0.000
220	B	523	ARG	1	0.969	0.979	47.023	-6.306	-6.306	0.000	0.000	0.000	0.000
221	B	524	GLN	0	-0.022	-0.004	45.555	0.220	0.220	0.000	0.000	0.000	0.000
222	B	525	ASN	0	-0.058	-0.044	46.129	0.181	0.181	0.000	0.000	0.000	0.000
223	B	526	LEU	0	0.010	0.016	45.033	-0.048	-0.048	0.000	0.000	0.000	0.000
224	B	527	LEU	0	0.015	-0.002	40.918	-0.016	-0.016	0.000	0.000	0.000	0.000
225	B	528	ALA	0	0.001	0.000	44.809	0.046	0.046	0.000	0.000	0.000	0.000
226	B	529	ASP	-1	-0.898	-0.947	46.423	6.138	6.138	0.000	0.000	0.000	0.000
227	B	530	ILE	0	0.017	-0.023	42.687	-0.068	-0.068	0.000	0.000	0.000	0.000
228	B	531	GLN	0	-0.038	-0.047	44.874	0.097	0.097	0.000	0.000	0.000	0.000
229	B	532	VAL	0	-0.010	-0.019	40.993	0.079	0.079	0.000	0.000	0.000	0.000
230	B	533	ARG	1	0.929	0.983	40.089	-7.100	-7.100	0.000	0.000	0.000	0.000
231	B	534	ARG	0	0.068	0.105	43.328	-0.027	-0.027	0.000	0.000	0.000	0.000
232	B	535	GLY	0	-0.012	0.005	45.842	0.082	0.082	0.000	0.000	0.000	0.000
233	B	536	GLU	-1	-1.095	-1.052	46.695	5.974	5.974	0.000	0.000	0.000	0.000
234	B	537	GLY	0	0.060	0.041	44.752	0.107	0.107	0.000	0.000	0.000	0.000
235	B	538	VAL	0	0.010	-0.052	45.949	0.050	0.050	0.000	0.000	0.000	0.000
236	B	539	THR	0	-0.027	-0.005	49.323	-0.021	-0.021	0.000	0.000	0.000	0.000
237	B	540	SER	0	0.093	0.066	50.268	-0.095	-0.095	0.000	0.000	0.000	0.000
238	B	541	THR	0	-0.022	-0.011	48.904	0.102	0.102	0.000	0.000	0.000	0.000
239	B	542	SER	0	0.013	-0.005	45.102	-0.022	-0.022	0.000	0.000	0.000	0.000
240	B	543	ARG	1	0.919	0.971	40.343	-7.219	-7.219	0.000	0.000	0.000	0.000
241	B	544	ARG	1	0.950	0.995	45.148	-6.248	-6.248	0.000	0.000	0.000	0.000
242	B	545	ILE	0	-0.057	-0.017	40.194	0.089	0.089	0.000	0.000	0.000	0.000
243	B	546	GLY	0	-0.036	-0.023	42.844	0.081	0.081	0.000	0.000	0.000	0.000
244	B	547	PRO	0	0.016	-0.021	44.966	0.065	0.065	0.000	0.000	0.000	0.000
245	B	548	GLU	-1	-0.800	-0.905	40.368	7.760	7.760	0.000	0.000	0.000	0.000
246	B	549	LEU	0	0.038	0.010	36.995	0.101	0.101	0.000	0.000	0.000	0.000
247	B	550	SER	0	0.002	0.015	40.682	0.099	0.099	0.000	0.000	0.000	0.000
248	B	551	ARG	1	0.901	0.959	42.736	-7.133	-7.133	0.000	0.000	0.000	0.000
249	B	552	ARG	1	0.827	0.891	35.309	-8.172	-8.172	0.000	0.000	0.000	0.000
250	B	553	ILE	0	0.010	-0.006	37.130	0.174	0.174	0.000	0.000	0.000	0.000
251	B	554	TYR	0	0.013	0.018	38.849	0.085	0.085	0.000	0.000	0.000	0.000
252	B	555	LEU	0	0.001	-0.016	40.494	0.020	0.020	0.000	0.000	0.000	0.000
253	B	556	GLN	0	-0.009	0.002	33.108	-0.045	-0.045	0.000	0.000	0.000	0.000
254	B	557	MET	0	-0.062	-0.024	35.739	0.241	0.241	0.000	0.000	0.000	0.000
255	B	558	THR	0	-0.024	-0.005	38.033	-0.086	-0.086	0.000	0.000	0.000	0.000
256	B	559	THR	0	-0.025	0.004	38.532	-0.122	-0.122	0.000	0.000	0.000	0.000
257	B	560	LEU	0	0.014	0.005	38.634	0.194	0.194	0.000	0.000	0.000	0.000
258	B	561	GLN	0	-0.067	-0.045	38.917	0.067	0.067	0.000	0.000	0.000	0.000
259	B	562	PRO	0	0.016	0.003	33.624	-0.008	-0.008	0.000	0.000	0.000	0.000
260	B	563	HIS	0	0.034	0.010	32.497	0.214	0.214	0.000	0.000	0.000	0.000
261	B	564	LEU	0	-0.026	0.006	36.085	-0.126	-0.126	0.000	0.000	0.000	0.000
262	B	565	SER	0	0.003	0.000	36.845	0.250	0.250	0.000	0.000	0.000	0.000
263	B	566	LEU	0	-0.068	-0.041	34.980	-0.233	-0.233	0.000	0.000	0.000	0.000
264	B	567	ASP	-1	-0.810	-0.886	38.456	7.893	7.893	0.000	0.000	0.000	0.000
265	B	568	SER	0	-0.084	-0.036	41.205	-0.082	-0.082	0.000	0.000	0.000	0.000

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