FMO DATABASE

FMODB ID: 852NY

Calculation Name: 2ZIW-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZIW

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	233
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2397144.068495
FMO2-HF: Nuclear repulsion	2305028.376725
FMO2-HF: Total energy	-92115.691769
FMO2-MP2: Total energy	-92381.669781

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:250:LYS)

Summations of interaction energy for fragment #1(B:250:LYS)

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.
-234.446	-232.182	34.968	-17.45	-19.781	-0.194

Interaction energy analysis for fragmet #1(B:250:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.861

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	252	ILE	0	-0.010	0.003	3.516	6.065	8.160	0.010	-0.749	-1.357	0.001
4	B	253	ILE	0	-0.013	-0.015	5.479	-4.531	-4.531	0.000	0.000	0.000	0.000
5	B	254	VAL	0	0.004	0.023	5.089	-1.304	-1.304	0.000	0.000	0.000	0.000
6	B	255	VAL	0	-0.050	-0.031	7.203	1.606	1.606	0.000	0.000	0.000	0.000
7	B	256	LEU	0	0.022	0.003	9.036	-0.047	-0.047	0.000	0.000	0.000	0.000
8	B	257	ASP	-1	-0.744	-0.883	12.529	-15.315	-15.315	0.000	0.000	0.000	0.000
9	B	258	PRO	0	-0.016	-0.019	16.282	-0.106	-0.106	0.000	0.000	0.000	0.000
10	B	259	VAL	0	0.015	0.004	18.491	0.069	0.069	0.000	0.000	0.000	0.000
11	B	260	LEU	0	0.021	0.011	13.486	0.259	0.259	0.000	0.000	0.000	0.000
12	B	261	LEU	0	-0.041	-0.023	12.791	-0.146	-0.146	0.000	0.000	0.000	0.000
13	B	262	GLN	0	-0.070	-0.027	16.663	0.221	0.221	0.000	0.000	0.000	0.000
14	B	263	MET	0	-0.019	0.014	17.656	1.060	1.060	0.000	0.000	0.000	0.000
15	B	264	GLU	-1	-0.892	-0.944	19.429	-13.837	-13.837	0.000	0.000	0.000	0.000
16	B	265	GLY	0	0.031	0.023	17.379	0.012	0.012	0.000	0.000	0.000	0.000
17	B	266	GLY	0	-0.017	-0.004	15.139	-1.527	-1.527	0.000	0.000	0.000	0.000
18	B	267	GLY	0	0.023	0.000	13.949	-1.480	-1.480	0.000	0.000	0.000	0.000
19	B	268	GLN	0	-0.025	-0.018	13.899	-1.257	-1.257	0.000	0.000	0.000	0.000
20	B	269	LEU	0	0.029	0.015	9.261	-1.898	-1.898	0.000	0.000	0.000	0.000
21	B	270	LEU	0	0.017	0.016	9.324	-3.509	-3.509	0.000	0.000	0.000	0.000
22	B	271	GLY	0	0.015	0.005	9.347	-2.429	-2.429	0.000	0.000	0.000	0.000
23	B	272	ALA	0	-0.024	-0.015	8.726	-1.634	-1.634	0.000	0.000	0.000	0.000
24	B	273	LEU	0	0.036	-0.005	4.629	-6.064	-5.988	-0.001	-0.003	-0.072	0.000
25	B	274	GLN	0	0.016	-0.010	4.816	-6.870	-6.838	-0.001	-0.003	-0.027	0.000
26	B	275	THR	0	-0.080	-0.033	7.213	0.790	0.790	0.000	0.000	0.000	0.000
27	B	276	MET	0	-0.061	0.004	2.409	-14.219	-16.761	10.073	-3.625	-3.906	-0.051
28	B	277	GLU	-1	-0.816	-0.893	3.015	-60.648	-58.874	0.102	-0.728	-1.148	-0.005
29	B	278	CYS	0	-0.037	-0.003	2.260	-12.931	-17.825	12.792	-4.095	-3.803	-0.047
30	B	279	ARG	1	0.864	0.908	4.013	43.313	43.503	0.003	-0.054	-0.139	0.000
31	B	280	CYS	0	-0.049	-0.009	7.004	1.877	1.877	0.000	0.000	0.000	0.000
32	B	281	VAL	0	0.036	0.044	8.758	2.725	2.725	0.000	0.000	0.000	0.000
33	B	282	ILE	0	0.006	-0.003	12.011	-0.576	-0.576	0.000	0.000	0.000	0.000
34	B	283	GLU	-1	-0.847	-0.903	14.766	-18.721	-18.721	0.000	0.000	0.000	0.000
35	B	284	ALA	0	-0.021	-0.012	16.837	-0.551	-0.551	0.000	0.000	0.000	0.000
36	B	285	GLN	0	-0.003	0.012	15.297	-0.377	-0.377	0.000	0.000	0.000	0.000
37	B	286	ALA	0	-0.029	-0.016	18.646	0.809	0.809	0.000	0.000	0.000	0.000
38	B	287	VAL	0	-0.020	-0.019	19.596	0.897	0.897	0.000	0.000	0.000	0.000
39	B	288	PRO	0	0.022	0.016	19.546	-0.827	-0.827	0.000	0.000	0.000	0.000
40	B	289	CYS	0	-0.038	-0.008	17.984	-0.022	-0.022	0.000	0.000	0.000	0.000
41	B	290	SER	0	-0.004	-0.011	15.655	-0.430	-0.430	0.000	0.000	0.000	0.000
42	B	291	VAL	0	-0.022	-0.010	9.202	-0.163	-0.163	0.000	0.000	0.000	0.000
43	B	292	THR	0	0.020	0.002	11.274	0.137	0.137	0.000	0.000	0.000	0.000
44	B	293	TRP	0	0.034	-0.012	5.699	-1.032	-1.032	0.000	0.000	0.000	0.000
45	B	294	ARG	1	0.787	0.835	9.255	21.196	21.196	0.000	0.000	0.000	0.000
46	B	307	VAL	0	-0.003	-0.022	7.546	0.833	0.833	0.000	0.000	0.000	0.000
47	B	308	GLU	-1	-0.934	-0.924	8.502	-19.180	-19.180	0.000	0.000	0.000	0.000
48	B	309	GLU	-1	-0.884	-0.937	10.304	-21.988	-21.988	0.000	0.000	0.000	0.000
49	B	310	PRO	0	-0.061	-0.015	8.978	1.503	1.503	0.000	0.000	0.000	0.000
50	B	311	THR	0	-0.021	-0.013	11.954	0.262	0.262	0.000	0.000	0.000	0.000
51	B	312	VAL	0	-0.021	-0.003	11.573	-1.848	-1.848	0.000	0.000	0.000	0.000
52	B	313	LEU	0	-0.012	-0.010	13.134	-0.445	-0.445	0.000	0.000	0.000	0.000
53	B	314	VAL	0	-0.009	0.011	11.506	0.867	0.867	0.000	0.000	0.000	0.000
54	B	315	LEU	0	-0.020	-0.024	14.042	0.020	0.020	0.000	0.000	0.000	0.000
55	B	316	LEU	0	0.014	0.007	14.161	-0.187	-0.187	0.000	0.000	0.000	0.000
56	B	317	ARG	1	0.895	0.966	18.168	12.878	12.878	0.000	0.000	0.000	0.000
57	B	318	ALA	0	0.061	0.030	21.303	-0.393	-0.393	0.000	0.000	0.000	0.000
58	B	319	GLU	-1	-0.872	-0.921	23.829	-11.131	-11.131	0.000	0.000	0.000	0.000
59	B	349	ASP	-1	-0.807	-0.887	25.379	-11.085	-11.085	0.000	0.000	0.000	0.000
60	B	350	ILE	0	-0.013	-0.044	25.861	-0.482	-0.482	0.000	0.000	0.000	0.000
61	B	351	THR	0	0.003	0.001	27.632	-0.188	-0.188	0.000	0.000	0.000	0.000
62	B	352	ALA	0	0.056	0.041	22.012	-0.164	-0.164	0.000	0.000	0.000	0.000
63	B	353	LYS	1	0.863	0.939	22.764	12.938	12.938	0.000	0.000	0.000	0.000
64	B	354	THR	0	-0.067	-0.060	24.170	0.269	0.269	0.000	0.000	0.000	0.000
65	B	355	ALA	0	0.027	0.014	23.859	0.102	0.102	0.000	0.000	0.000	0.000
66	B	356	GLY	0	0.035	0.032	20.529	-0.236	-0.236	0.000	0.000	0.000	0.000
67	B	357	LYS	1	0.832	0.909	20.684	11.565	11.565	0.000	0.000	0.000	0.000
68	B	358	ALA	0	-0.007	-0.013	20.228	0.115	0.115	0.000	0.000	0.000	0.000
69	B	359	LEU	0	-0.005	0.001	17.964	-0.652	-0.652	0.000	0.000	0.000	0.000
70	B	360	SER	0	-0.027	-0.012	18.273	-0.825	-0.825	0.000	0.000	0.000	0.000
71	B	361	LEU	0	0.031	0.006	15.349	-0.914	-0.914	0.000	0.000	0.000	0.000
72	B	362	VAL	0	-0.014	0.004	16.128	-1.072	-1.072	0.000	0.000	0.000	0.000
73	B	363	ILE	0	0.000	-0.003	13.845	0.524	0.524	0.000	0.000	0.000	0.000
74	B	364	VAL	0	-0.046	-0.025	16.814	-0.172	-0.172	0.000	0.000	0.000	0.000
75	B	365	ASP	-1	-0.773	-0.888	15.192	-20.073	-20.073	0.000	0.000	0.000	0.000
76	B	366	GLN	0	-0.040	-0.037	17.582	0.652	0.652	0.000	0.000	0.000	0.000
77	B	367	GLU	-1	-0.679	-0.849	17.943	-17.127	-17.127	0.000	0.000	0.000	0.000
78	B	368	LYS	1	0.771	0.860	20.569	13.178	13.178	0.000	0.000	0.000	0.000
79	B	404	SER	0	0.004	-0.011	36.303	-0.046	-0.046	0.000	0.000	0.000	0.000
80	B	405	ARG	1	0.840	0.893	28.487	10.516	10.516	0.000	0.000	0.000	0.000
81	B	406	VAL	0	0.044	0.023	31.852	-0.281	-0.281	0.000	0.000	0.000	0.000
82	B	407	ASP	-1	-0.867	-0.925	33.578	-9.006	-9.006	0.000	0.000	0.000	0.000
83	B	408	ALA	0	-0.029	-0.016	28.518	-0.159	-0.159	0.000	0.000	0.000	0.000
84	B	409	GLU	-1	-0.835	-0.905	29.190	-10.696	-10.696	0.000	0.000	0.000	0.000
85	B	410	GLU	-1	-0.930	-0.968	30.275	-8.927	-8.927	0.000	0.000	0.000	0.000
86	B	411	ALA	0	-0.004	0.005	30.106	-0.050	-0.050	0.000	0.000	0.000	0.000
87	B	412	LEU	0	-0.037	-0.017	24.182	-0.247	-0.247	0.000	0.000	0.000	0.000
88	B	413	VAL	0	-0.007	-0.008	27.297	-0.231	-0.231	0.000	0.000	0.000	0.000
89	B	414	ASP	-1	-0.870	-0.934	29.681	-9.769	-9.769	0.000	0.000	0.000	0.000
90	B	415	LEU	0	0.004	-0.001	23.860	-0.119	-0.119	0.000	0.000	0.000	0.000
91	B	416	GLN	0	-0.043	-0.030	25.254	-0.165	-0.165	0.000	0.000	0.000	0.000
92	B	417	LEU	0	-0.070	-0.025	26.577	0.031	0.031	0.000	0.000	0.000	0.000
93	B	418	HIS	0	-0.094	-0.038	29.345	0.450	0.450	0.000	0.000	0.000	0.000
94	B	419	THR	0	-0.107	-0.067	24.000	-0.112	-0.112	0.000	0.000	0.000	0.000
95	B	420	GLU	-1	-0.839	-0.905	21.927	-13.352	-13.352	0.000	0.000	0.000	0.000
96	B	421	ALA	0	-0.021	0.004	20.538	-0.752	-0.752	0.000	0.000	0.000	0.000
97	B	422	GLN	0	-0.029	-0.008	17.429	0.380	0.380	0.000	0.000	0.000	0.000
98	B	423	ALA	0	0.025	0.004	19.106	-0.473	-0.473	0.000	0.000	0.000	0.000
99	B	424	GLN	0	-0.076	-0.030	15.309	0.744	0.744	0.000	0.000	0.000	0.000
100	B	425	ILE	0	-0.032	-0.027	19.965	0.173	0.173	0.000	0.000	0.000	0.000
101	B	426	VAL	0	-0.004	0.014	16.288	-0.262	-0.262	0.000	0.000	0.000	0.000
102	B	427	GLN	0	-0.030	-0.023	19.672	0.926	0.926	0.000	0.000	0.000	0.000
103	B	428	SER	0	-0.077	-0.066	18.650	0.200	0.200	0.000	0.000	0.000	0.000
104	B	429	TRP	0	-0.009	0.001	16.843	-0.503	-0.503	0.000	0.000	0.000	0.000
105	B	430	LYS	1	0.779	0.864	12.524	21.435	21.435	0.000	0.000	0.000	0.000
106	B	431	GLU	-1	-0.835	-0.883	13.639	-18.058	-18.058	0.000	0.000	0.000	0.000
107	B	432	LEU	0	0.049	0.043	12.672	-1.922	-1.922	0.000	0.000	0.000	0.000
108	B	433	ALA	0	-0.006	0.002	10.869	-2.617	-2.617	0.000	0.000	0.000	0.000
109	B	434	ASP	-1	-0.787	-0.874	9.100	-29.343	-29.343	0.000	0.000	0.000	0.000
110	B	435	PHE	0	0.000	0.006	8.770	-3.847	-3.847	0.000	0.000	0.000	0.000
111	B	436	THR	0	0.034	-0.001	7.621	-2.241	-2.241	0.000	0.000	0.000	0.000
112	B	437	CYS	0	-0.073	-0.032	4.912	-7.132	-7.132	0.000	0.000	0.000	0.000
113	B	438	ALA	0	-0.003	-0.006	4.288	-11.708	-11.594	-0.001	-0.023	-0.091	0.000
114	B	439	PHE	0	0.003	0.007	6.278	-1.774	-1.774	0.000	0.000	0.000	0.000
115	B	440	THR	0	0.007	-0.004	2.091	0.689	0.866	2.228	-1.023	-1.382	-0.009
116	B	441	LYS	1	0.792	0.889	1.853	5.935	7.787	8.312	-5.303	-4.860	-0.071
117	B	442	ALA	0	0.032	0.012	3.775	4.494	4.799	0.003	-0.039	-0.269	0.000
118	B	443	VAL	0	-0.003	-0.008	6.608	3.006	3.006	0.000	0.000	0.000	0.000
119	B	444	ALA	0	-0.045	-0.012	2.588	1.361	1.784	1.324	-0.616	-1.131	-0.003
120	B	445	GLU	-1	-0.860	-0.915	3.204	-52.634	-50.128	0.124	-1.166	-1.464	-0.009
121	B	446	ALA	0	0.023	0.010	5.755	4.035	4.035	0.000	0.000	0.000	0.000
122	B	447	PRO	0	-0.009	0.030	8.553	-0.296	-0.296	0.000	0.000	0.000	0.000
123	B	448	PHE	0	-0.048	-0.038	3.779	2.039	2.195	0.000	-0.023	-0.132	0.000
124	B	449	LYS	1	0.950	0.962	8.761	18.366	18.366	0.000	0.000	0.000	0.000
125	B	450	LYS	1	0.884	0.931	12.247	15.520	15.520	0.000	0.000	0.000	0.000
126	B	451	LEU	0	0.097	0.074	14.491	0.783	0.783	0.000	0.000	0.000	0.000
127	B	452	ARG	1	0.803	0.888	17.483	11.431	11.431	0.000	0.000	0.000	0.000
128	B	453	ASP	-1	-0.823	-0.911	20.598	-11.795	-11.795	0.000	0.000	0.000	0.000
129	B	454	GLU	-1	-0.824	-0.879	19.750	-13.478	-13.478	0.000	0.000	0.000	0.000
130	B	455	THR	0	-0.020	-0.013	23.283	0.498	0.498	0.000	0.000	0.000	0.000
131	B	456	THR	0	0.035	-0.005	24.400	-0.229	-0.229	0.000	0.000	0.000	0.000
132	B	457	PHE	0	-0.008	0.003	25.603	-0.105	-0.105	0.000	0.000	0.000	0.000
133	B	458	SER	0	0.012	-0.020	21.261	0.083	0.083	0.000	0.000	0.000	0.000
134	B	459	PHE	0	0.056	0.034	18.892	-0.268	-0.268	0.000	0.000	0.000	0.000
135	B	460	CYS	0	-0.140	-0.072	21.040	-0.120	-0.120	0.000	0.000	0.000	0.000
136	B	461	LEU	0	-0.068	-0.038	20.652	0.182	0.182	0.000	0.000	0.000	0.000
137	B	462	GLU	-1	-0.908	-0.926	15.452	-17.584	-17.584	0.000	0.000	0.000	0.000
138	B	463	SER	0	-0.096	-0.066	14.900	0.423	0.423	0.000	0.000	0.000	0.000
139	B	464	ASP	-1	-0.809	-0.903	15.717	-16.240	-16.240	0.000	0.000	0.000	0.000
140	B	465	TRP	0	0.003	0.000	11.304	-0.306	-0.306	0.000	0.000	0.000	0.000
141	B	466	ALA	0	-0.034	-0.005	16.672	0.250	0.250	0.000	0.000	0.000	0.000
142	B	467	GLY	0	0.023	0.025	18.160	0.462	0.462	0.000	0.000	0.000	0.000
143	B	468	GLY	0	0.015	0.009	18.801	0.764	0.764	0.000	0.000	0.000	0.000
144	B	469	VAL	0	-0.058	-0.040	21.268	-0.111	-0.111	0.000	0.000	0.000	0.000
145	B	470	LYS	1	0.951	0.974	19.034	14.214	14.214	0.000	0.000	0.000	0.000
146	B	471	VAL	0	-0.008	-0.001	24.449	0.281	0.281	0.000	0.000	0.000	0.000
147	B	472	ASP	-1	-0.774	-0.860	27.464	-9.241	-9.241	0.000	0.000	0.000	0.000
148	B	473	LEU	0	0.028	-0.005	29.631	0.110	0.110	0.000	0.000	0.000	0.000
149	B	474	ALA	0	-0.039	-0.006	32.052	0.248	0.248	0.000	0.000	0.000	0.000
150	B	475	GLY	0	0.023	0.016	32.436	0.182	0.182	0.000	0.000	0.000	0.000
151	B	476	ARG	1	0.859	0.901	32.076	8.523	8.523	0.000	0.000	0.000	0.000
152	B	477	GLY	0	0.091	0.028	29.549	-0.339	-0.339	0.000	0.000	0.000	0.000
153	B	478	LEU	0	0.004	0.000	30.324	-0.164	-0.164	0.000	0.000	0.000	0.000
154	B	479	ALA	0	0.027	0.018	31.948	0.009	0.009	0.000	0.000	0.000	0.000
155	B	480	LEU	0	-0.018	-0.005	26.785	0.025	0.025	0.000	0.000	0.000	0.000
156	B	481	VAL	0	-0.001	0.001	27.277	-0.229	-0.229	0.000	0.000	0.000	0.000
157	B	482	TRP	0	0.015	0.000	29.355	-0.153	-0.153	0.000	0.000	0.000	0.000
158	B	483	ARG	1	0.922	0.959	28.749	10.142	10.142	0.000	0.000	0.000	0.000
159	B	484	ARG	1	0.845	0.896	22.185	12.652	12.652	0.000	0.000	0.000	0.000
160	B	485	GLN	0	0.015	0.009	28.892	0.043	0.043	0.000	0.000	0.000	0.000
161	B	486	ILE	0	0.026	0.021	30.464	0.011	0.011	0.000	0.000	0.000	0.000
162	B	487	GLN	0	-0.002	-0.018	28.831	0.058	0.058	0.000	0.000	0.000	0.000
163	B	488	GLN	0	-0.037	-0.003	25.621	-0.439	-0.439	0.000	0.000	0.000	0.000
164	B	489	LEU	0	-0.027	0.007	29.050	0.025	0.025	0.000	0.000	0.000	0.000
165	B	490	ASN	0	0.055	0.016	30.091	-0.185	-0.185	0.000	0.000	0.000	0.000
166	B	491	ARG	1	0.857	0.888	32.109	8.725	8.725	0.000	0.000	0.000	0.000
167	B	492	VAL	0	0.000	0.024	32.688	0.221	0.221	0.000	0.000	0.000	0.000
168	B	493	SER	0	0.041	0.013	31.954	-0.292	-0.292	0.000	0.000	0.000	0.000
169	B	494	LEU	0	0.025	0.002	29.814	0.115	0.115	0.000	0.000	0.000	0.000
170	B	495	GLU	-1	-0.888	-0.960	32.322	-8.474	-8.474	0.000	0.000	0.000	0.000
171	B	496	MET	0	-0.037	-0.009	35.977	0.207	0.207	0.000	0.000	0.000	0.000
172	B	497	ALA	0	0.056	0.031	33.437	0.188	0.188	0.000	0.000	0.000	0.000
173	B	498	SER	0	-0.022	-0.012	35.153	0.058	0.058	0.000	0.000	0.000	0.000
174	B	499	ALA	0	-0.032	-0.011	36.499	0.174	0.174	0.000	0.000	0.000	0.000
175	B	500	VAL	0	0.011	0.006	38.204	0.194	0.194	0.000	0.000	0.000	0.000
176	B	501	VAL	0	0.006	0.003	35.342	0.138	0.138	0.000	0.000	0.000	0.000
177	B	502	ASN	0	-0.112	-0.053	38.680	0.148	0.148	0.000	0.000	0.000	0.000
178	B	503	ALA	0	-0.009	0.002	41.238	0.152	0.152	0.000	0.000	0.000	0.000
179	B	504	TYR	0	0.017	0.006	41.728	0.196	0.196	0.000	0.000	0.000	0.000
180	B	505	PRO	0	0.033	0.021	39.404	-0.193	-0.193	0.000	0.000	0.000	0.000
181	B	506	SER	0	-0.017	-0.024	38.057	-0.141	-0.141	0.000	0.000	0.000	0.000
182	B	507	PRO	0	0.056	0.024	35.828	0.152	0.152	0.000	0.000	0.000	0.000
183	B	508	GLN	0	0.018	0.016	38.734	0.227	0.227	0.000	0.000	0.000	0.000
184	B	509	LEU	0	0.017	0.014	41.932	0.152	0.152	0.000	0.000	0.000	0.000
185	B	510	LEU	0	-0.008	0.005	39.998	0.132	0.132	0.000	0.000	0.000	0.000
186	B	511	VAL	0	0.020	0.007	40.984	0.118	0.118	0.000	0.000	0.000	0.000
187	B	512	GLN	0	0.022	0.002	43.739	0.092	0.092	0.000	0.000	0.000	0.000
188	B	513	ALA	0	0.000	0.016	46.298	0.173	0.173	0.000	0.000	0.000	0.000
189	B	514	TYR	0	0.044	0.007	42.106	0.067	0.067	0.000	0.000	0.000	0.000
190	B	515	GLN	0	-0.047	-0.034	47.049	0.021	0.021	0.000	0.000	0.000	0.000
191	B	516	GLN	0	-0.042	-0.023	49.838	0.214	0.214	0.000	0.000	0.000	0.000
192	B	517	CYS	0	-0.072	0.001	50.784	0.053	0.053	0.000	0.000	0.000	0.000
193	B	518	PHE	0	0.011	0.008	52.895	0.028	0.028	0.000	0.000	0.000	0.000
194	B	519	SER	0	-0.040	-0.054	54.382	0.007	0.007	0.000	0.000	0.000	0.000
195	B	520	ASP	-1	-0.747	-0.860	49.136	-6.270	-6.270	0.000	0.000	0.000	0.000
196	B	521	LYS	1	0.891	0.964	50.006	5.818	5.818	0.000	0.000	0.000	0.000
197	B	522	GLU	-1	-0.804	-0.878	51.270	-5.762	-5.762	0.000	0.000	0.000	0.000
198	B	523	ARG	1	0.856	0.925	47.681	5.878	5.878	0.000	0.000	0.000	0.000
199	B	524	GLN	0	0.005	-0.007	45.750	-0.214	-0.214	0.000	0.000	0.000	0.000
200	B	525	ASN	0	-0.049	-0.033	46.067	-0.050	-0.050	0.000	0.000	0.000	0.000
201	B	526	LEU	0	0.032	0.039	46.350	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	527	LEU	0	0.002	-0.014	40.992	-0.042	-0.042	0.000	0.000	0.000	0.000
203	B	528	ALA	0	-0.073	-0.031	44.262	-0.120	-0.120	0.000	0.000	0.000	0.000
204	B	529	ASP	-1	-0.872	-0.929	46.030	-6.343	-6.343	0.000	0.000	0.000	0.000
205	B	530	ILE	0	-0.026	0.003	42.783	0.066	0.066	0.000	0.000	0.000	0.000
206	B	531	GLN	0	0.035	0.015	44.140	-0.269	-0.269	0.000	0.000	0.000	0.000
207	B	532	VAL	0	0.029	0.002	39.195	0.001	0.001	0.000	0.000	0.000	0.000
208	B	533	ARG	1	0.935	0.982	41.703	6.869	6.869	0.000	0.000	0.000	0.000
209	B	534	ARG	1	1.002	1.011	41.221	6.906	6.906	0.000	0.000	0.000	0.000
210	B	544	ARG	1	0.877	0.919	42.358	7.170	7.170	0.000	0.000	0.000	0.000
211	B	545	ILE	0	-0.008	0.013	39.784	0.058	0.058	0.000	0.000	0.000	0.000
212	B	546	GLY	0	0.051	0.029	42.001	-0.067	-0.067	0.000	0.000	0.000	0.000
213	B	547	PRO	0	0.022	-0.023	43.910	-0.093	-0.093	0.000	0.000	0.000	0.000
214	B	548	GLU	-1	-0.772	-0.820	39.353	-8.029	-8.029	0.000	0.000	0.000	0.000
215	B	549	LEU	0	0.035	0.022	36.297	-0.084	-0.084	0.000	0.000	0.000	0.000
216	B	550	SER	0	-0.017	-0.023	40.036	-0.063	-0.063	0.000	0.000	0.000	0.000
217	B	551	ARG	1	0.902	0.943	42.602	6.951	6.951	0.000	0.000	0.000	0.000
218	B	552	ARG	1	0.785	0.868	35.149	8.296	8.296	0.000	0.000	0.000	0.000
219	B	553	ILE	0	0.027	0.013	37.279	-0.122	-0.122	0.000	0.000	0.000	0.000
220	B	554	TYR	0	-0.050	-0.052	39.042	-0.035	-0.035	0.000	0.000	0.000	0.000
221	B	555	LEU	0	0.017	0.019	39.053	0.013	0.013	0.000	0.000	0.000	0.000
222	B	556	GLN	0	0.014	-0.016	34.833	0.012	0.012	0.000	0.000	0.000	0.000
223	B	557	MET	0	-0.065	-0.018	36.686	-0.202	-0.202	0.000	0.000	0.000	0.000
224	B	558	THR	0	-0.063	-0.046	38.787	0.137	0.137	0.000	0.000	0.000	0.000
225	B	559	THR	0	0.003	0.025	38.929	0.203	0.203	0.000	0.000	0.000	0.000
226	B	560	LEU	0	0.003	-0.003	39.914	-0.104	-0.104	0.000	0.000	0.000	0.000
227	B	561	GLN	0	-0.029	-0.019	39.892	-0.069	-0.069	0.000	0.000	0.000	0.000
228	B	562	PRO	0	0.003	-0.004	34.383	-0.065	-0.065	0.000	0.000	0.000	0.000
229	B	563	HIS	0	0.027	0.015	33.693	-0.298	-0.298	0.000	0.000	0.000	0.000
230	B	564	LEU	0	-0.032	-0.009	36.377	0.038	0.038	0.000	0.000	0.000	0.000
231	B	565	SER	0	0.002	-0.003	36.454	-0.195	-0.195	0.000	0.000	0.000	0.000
232	B	566	LEU	0	-0.040	-0.016	34.473	0.195	0.195	0.000	0.000	0.000	0.000
233	B	567	ASP	-1	-0.911	-0.943	37.579	-7.531	-7.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:250:LYS)