FMO DATABASE

FMODB ID: 94R22

Calculation Name: 5I5H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I5H

Chain ID: A

ChEMBL ID:

UniProt ID: P0AD27

Base Structure: X-ray

Registration Date: 2023-06-22

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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5255024.600006
FMO2-HF: Nuclear repulsion	5126082.165866
FMO2-HF: Total energy	-128942.43414
FMO2-MP2: Total energy	-129322.051471

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(A:246:TYR)

Summations of interaction energy for fragment #1(A:246:TYR)

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.
-44.879	-39.878	37.661	-15.868	-26.794	-0.038

Interaction energy analysis for fragmet #1(A:246:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.047

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	A	248	LEU	0	-0.035	-0.012	3.907	0.028	1.348	-0.001	-0.488	-0.832	0.003
4	A	249	SER	0	-0.085	-0.063	6.272	0.393	0.393	0.000	0.000	0.000	0.000
5	A	250	GLU	-1	-0.848	-0.915	7.642	1.961	1.961	0.000	0.000	0.000	0.000
6	A	251	LEU	0	-0.055	-0.029	6.497	-0.404	-0.404	0.000	0.000	0.000	0.000
7	A	252	ARG	1	0.824	0.913	9.954	-0.220	-0.220	0.000	0.000	0.000	0.000
8	A	253	TYR	0	0.072	0.019	11.123	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	254	ARG	1	0.826	0.897	15.434	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	255	ASP	-1	-0.773	-0.845	18.178	0.112	0.112	0.000	0.000	0.000	0.000
11	A	256	MET	0	0.053	0.034	18.058	0.044	0.044	0.000	0.000	0.000	0.000
12	A	257	GLY	0	0.059	0.048	17.434	0.021	0.021	0.000	0.000	0.000	0.000
13	A	258	THR	0	-0.082	-0.067	18.100	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	259	GLY	0	-0.005	-0.001	19.129	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	260	GLN	0	-0.014	0.006	20.037	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	261	ASN	0	0.094	0.068	19.106	0.045	0.045	0.000	0.000	0.000	0.000
17	A	262	VAL	0	-0.027	-0.013	15.463	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	263	LEU	0	-0.003	0.004	18.627	0.025	0.025	0.000	0.000	0.000	0.000
19	A	264	LEU	0	-0.010	0.010	13.096	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	265	ILE	0	0.026	0.000	17.278	0.022	0.022	0.000	0.000	0.000	0.000
21	A	266	THR	0	-0.011	-0.003	14.867	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	267	VAL	0	0.015	0.014	18.321	0.022	0.022	0.000	0.000	0.000	0.000
23	A	268	ASP	-1	-0.762	-0.862	19.298	-0.048	-0.048	0.000	0.000	0.000	0.000
24	A	269	GLY	0	0.013	0.007	19.524	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	270	LEU	0	-0.011	-0.006	21.726	0.021	0.021	0.000	0.000	0.000	0.000
26	A	271	ASN	0	0.014	-0.002	23.470	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	272	TYR	0	0.025	0.009	23.302	0.012	0.012	0.000	0.000	0.000	0.000
28	A	273	SER	0	0.003	-0.011	25.464	0.010	0.010	0.000	0.000	0.000	0.000
29	A	274	ARG	1	0.898	0.952	28.913	0.113	0.113	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.068	0.036	25.913	0.009	0.009	0.000	0.000	0.000	0.000
31	A	276	GLU	-1	-0.823	-0.898	28.657	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	277	LYS	1	0.850	0.915	30.968	0.085	0.085	0.000	0.000	0.000	0.000
33	A	278	GLN	0	-0.035	-0.025	31.326	0.000	0.000	0.000	0.000	0.000	0.000
34	A	279	MET	0	-0.065	-0.012	26.002	0.000	0.000	0.000	0.000	0.000	0.000
35	A	280	PRO	0	0.036	0.022	30.503	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	281	ALA	0	0.009	0.004	31.128	0.000	0.000	0.000	0.000	0.000	0.000
37	A	282	LEU	0	-0.018	-0.017	24.156	0.000	0.000	0.000	0.000	0.000	0.000
38	A	283	ALA	0	0.005	0.004	27.905	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	284	GLY	0	0.037	0.026	30.077	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	285	PHE	0	-0.005	-0.015	23.895	0.001	0.001	0.000	0.000	0.000	0.000
41	A	286	ALA	0	-0.017	-0.021	26.568	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	287	GLU	-1	-0.999	-0.990	27.509	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	288	GLN	0	-0.030	-0.017	30.265	0.003	0.003	0.000	0.000	0.000	0.000
44	A	289	ASN	0	-0.066	-0.034	25.532	0.013	0.013	0.000	0.000	0.000	0.000
45	A	290	ILE	0	0.004	0.024	21.485	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	291	SER	0	0.018	0.012	23.269	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	292	PHE	0	0.023	0.002	18.973	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	293	THR	0	-0.040	-0.052	22.236	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	294	ARG	1	0.861	0.927	22.286	0.260	0.260	0.000	0.000	0.000	0.000
50	A	295	HIS	0	0.038	0.036	13.966	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	296	MET	0	-0.022	-0.006	16.532	0.050	0.050	0.000	0.000	0.000	0.000
52	A	297	SER	0	0.015	-0.005	14.491	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	298	SER	0	-0.021	-0.028	10.783	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	299	GLY	0	0.018	-0.019	12.702	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	300	ASN	0	0.010	0.012	15.103	0.019	0.019	0.000	0.000	0.000	0.000
56	A	301	THR	0	-0.011	-0.007	16.794	0.029	0.029	0.000	0.000	0.000	0.000
57	A	302	THR	0	0.008	-0.012	15.823	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	303	ASP	-1	-0.792	-0.878	13.917	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	304	ASN	0	-0.027	-0.021	11.950	0.053	0.053	0.000	0.000	0.000	0.000
60	A	305	GLY	0	0.039	0.027	10.993	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	306	ILE	0	-0.026	-0.021	10.817	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	307	PHE	0	0.010	0.005	6.284	0.125	0.125	0.000	0.000	0.000	0.000
63	A	308	GLY	0	0.034	0.013	6.357	-0.198	-0.198	0.000	0.000	0.000	0.000
64	A	309	LEU	0	-0.046	-0.017	6.742	-0.569	-0.569	0.000	0.000	0.000	0.000
65	A	310	PHE	0	0.014	-0.004	6.222	0.013	0.013	0.000	0.000	0.000	0.000
66	A	311	TYR	0	0.007	-0.003	2.449	-1.272	1.455	3.393	-1.934	-4.185	0.015
67	A	312	GLY	0	0.021	0.026	1.740	-19.391	-24.968	13.272	-4.030	-3.665	-0.049
68	A	313	ILE	0	-0.029	-0.023	2.878	-1.075	0.411	1.482	-0.616	-2.353	0.006
69	A	314	SER	0	0.049	0.017	5.644	0.811	0.811	0.000	0.000	0.000	0.000
70	A	315	PRO	0	0.011	-0.007	8.601	0.087	0.087	0.000	0.000	0.000	0.000
71	A	316	SER	0	-0.044	-0.015	10.370	0.108	0.108	0.000	0.000	0.000	0.000
72	A	317	TYR	0	-0.013	-0.006	6.036	0.059	0.059	0.000	0.000	0.000	0.000
73	A	318	MET	0	-0.025	0.004	7.430	0.190	0.190	0.000	0.000	0.000	0.000
74	A	319	ASP	-1	-0.841	-0.921	8.979	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	320	GLY	0	0.019	0.029	8.029	0.038	0.038	0.000	0.000	0.000	0.000
76	A	321	ILE	0	-0.023	0.007	2.519	-1.406	-0.298	1.188	-0.458	-1.839	0.002
77	A	322	LEU	0	0.012	0.006	5.969	-0.050	-0.050	0.000	0.000	0.000	0.000
78	A	323	SER	0	-0.072	-0.049	9.059	0.025	0.025	0.000	0.000	0.000	0.000
79	A	324	THR	0	-0.072	-0.062	6.267	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	325	ARG	1	0.897	0.959	7.960	-0.217	-0.217	0.000	0.000	0.000	0.000
81	A	326	THR	0	-0.009	0.002	1.869	0.433	-2.310	8.308	-2.288	-3.277	-0.003
82	A	327	PRO	0	0.047	0.021	4.435	-0.582	-0.071	0.000	-0.121	-0.389	0.000
83	A	328	ALA	0	0.041	0.013	2.250	-4.742	-2.234	2.555	-2.351	-2.711	-0.022
84	A	329	ALA	0	0.044	0.021	2.086	-5.645	-5.818	6.242	-1.805	-4.263	0.025
85	A	330	LEU	0	0.016	0.001	3.737	-3.024	-2.604	0.037	0.007	-0.464	0.002
86	A	331	ILE	0	0.013	0.013	6.165	-0.484	-0.484	0.000	0.000	0.000	0.000
87	A	332	THR	0	-0.013	-0.007	5.241	-0.519	-0.519	0.000	0.000	0.000	0.000
88	A	333	ALA	0	0.009	0.002	7.722	-0.359	-0.359	0.000	0.000	0.000	0.000
89	A	334	LEU	0	-0.033	-0.013	9.647	-0.273	-0.273	0.000	0.000	0.000	0.000
90	A	335	ASN	0	-0.006	-0.013	10.602	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	336	GLN	0	-0.051	-0.011	11.890	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	337	GLN	0	-0.071	-0.043	13.651	-0.119	-0.119	0.000	0.000	0.000	0.000
93	A	338	GLY	0	-0.002	0.001	15.645	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	339	TYR	0	-0.094	-0.065	14.682	-0.060	-0.060	0.000	0.000	0.000	0.000
95	A	340	GLN	0	-0.033	-0.018	15.416	0.066	0.066	0.000	0.000	0.000	0.000
96	A	341	LEU	0	0.010	-0.004	10.996	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	342	GLY	0	0.019	0.023	15.563	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	343	LEU	0	-0.015	-0.013	15.660	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	344	PHE	0	-0.003	0.007	18.190	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	345	SER	0	0.015	-0.011	20.283	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	346	SER	0	0.022	0.028	22.357	0.006	0.006	0.000	0.000	0.000	0.000
102	A	347	ASH	0	-0.056	-0.071	21.799	0.000	0.000	0.000	0.000	0.000	0.000
103	A	348	GLY	0	0.085	0.057	18.799	0.014	0.014	0.000	0.000	0.000	0.000
104	A	349	PHE	0	0.016	-0.009	18.476	0.005	0.005	0.000	0.000	0.000	0.000
105	A	350	THR	0	-0.012	-0.012	20.173	0.012	0.012	0.000	0.000	0.000	0.000
106	A	351	SER	0	-0.016	-0.022	15.340	0.010	0.010	0.000	0.000	0.000	0.000
107	A	352	PRO	0	0.065	0.012	14.040	0.030	0.030	0.000	0.000	0.000	0.000
108	A	353	LEU	0	0.017	0.018	8.878	0.045	0.045	0.000	0.000	0.000	0.000
109	A	354	TYR	0	0.019	0.005	11.674	0.080	0.080	0.000	0.000	0.000	0.000
110	A	355	ARG	1	0.872	0.939	14.332	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	356	GLN	0	-0.069	-0.031	12.041	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	357	ALA	0	0.021	0.026	8.313	0.015	0.015	0.000	0.000	0.000	0.000
113	A	358	LEU	0	0.043	0.026	8.703	0.000	0.000	0.000	0.000	0.000	0.000
114	A	359	LEU	0	-0.047	-0.033	11.654	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	360	SER	0	-0.022	-0.003	12.641	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	361	ASP	-1	-0.892	-0.946	8.631	0.893	0.893	0.000	0.000	0.000	0.000
117	A	362	PHE	0	-0.043	-0.033	10.313	0.015	0.015	0.000	0.000	0.000	0.000
118	A	363	SER	0	-0.022	-0.026	14.516	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	364	MET	0	-0.065	-0.014	16.472	-0.036	-0.036	0.000	0.000	0.000	0.000
120	A	365	PRO	0	0.018	0.007	19.204	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	366	SER	0	0.023	0.015	18.937	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	367	VAL	0	-0.042	-0.027	20.304	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	368	ARG	1	0.873	0.948	21.345	-0.128	-0.128	0.000	0.000	0.000	0.000
124	A	369	THR	0	-0.029	-0.018	24.423	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	370	GLN	0	0.013	-0.003	27.121	0.000	0.000	0.000	0.000	0.000	0.000
126	A	371	SER	0	0.017	-0.014	29.017	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	372	ASP	-1	-0.714	-0.851	26.488	0.005	0.005	0.000	0.000	0.000	0.000
128	A	373	GLU	-1	-0.795	-0.871	28.172	0.027	0.027	0.000	0.000	0.000	0.000
129	A	374	GLN	0	0.040	0.031	30.141	0.003	0.003	0.000	0.000	0.000	0.000
130	A	375	THR	0	-0.020	-0.009	24.111	0.011	0.011	0.000	0.000	0.000	0.000
131	A	376	ALA	0	0.032	0.023	26.882	0.010	0.010	0.000	0.000	0.000	0.000
132	A	377	THR	0	-0.031	-0.018	28.287	0.005	0.005	0.000	0.000	0.000	0.000
133	A	378	GLN	0	-0.024	-0.031	28.051	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	379	TRP	0	0.014	0.007	22.493	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	380	ILE	0	0.011	0.000	26.721	0.006	0.006	0.000	0.000	0.000	0.000
136	A	381	ASN	0	-0.035	-0.024	29.765	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	382	TRP	0	-0.006	-0.008	22.768	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	383	LEU	0	-0.006	-0.008	26.246	0.005	0.005	0.000	0.000	0.000	0.000
139	A	384	GLY	0	-0.004	-0.005	28.260	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	385	ARG	1	0.848	0.925	30.828	-0.078	-0.078	0.000	0.000	0.000	0.000
141	A	386	TYR	0	-0.007	0.020	27.144	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	387	ALA	0	0.061	0.049	25.842	0.010	0.010	0.000	0.000	0.000	0.000
143	A	388	GLN	0	-0.178	-0.131	26.988	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	389	GLU	-1	-0.855	-0.906	28.234	0.126	0.126	0.000	0.000	0.000	0.000
145	A	390	ASP	-1	-0.859	-0.904	23.424	0.213	0.213	0.000	0.000	0.000	0.000
146	A	391	ASN	0	-0.023	-0.019	23.515	-0.025	-0.025	0.000	0.000	0.000	0.000
147	A	392	ARG	1	0.795	0.905	18.448	-0.310	-0.310	0.000	0.000	0.000	0.000
148	A	393	TRP	0	0.032	0.005	18.836	0.029	0.029	0.000	0.000	0.000	0.000
149	A	394	PHE	0	-0.013	-0.015	12.558	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	395	SER	0	0.005	0.013	16.659	0.025	0.025	0.000	0.000	0.000	0.000
151	A	396	TRP	0	-0.010	-0.024	13.578	0.000	0.000	0.000	0.000	0.000	0.000
152	A	397	VAL	0	-0.001	-0.002	17.485	0.008	0.008	0.000	0.000	0.000	0.000
153	A	398	SER	0	-0.051	-0.015	18.663	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	399	PHE	0	0.014	-0.008	20.512	0.009	0.009	0.000	0.000	0.000	0.000
155	A	400	ASN	0	-0.045	-0.038	22.836	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	401	GLY	0	0.034	0.019	24.827	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	402	THR	0	-0.055	-0.041	24.974	0.003	0.003	0.000	0.000	0.000	0.000
158	A	403	ASN	0	-0.036	-0.012	22.504	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	404	ILE	0	-0.069	-0.021	26.472	0.008	0.008	0.000	0.000	0.000	0.000
160	A	405	ASP	-1	-0.848	-0.933	29.054	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	406	ASP	-1	-0.827	-0.890	30.929	-0.054	-0.054	0.000	0.000	0.000	0.000
162	A	407	SER	0	0.036	0.008	32.730	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	408	ASN	0	-0.059	-0.025	33.974	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	409	GLN	0	0.011	0.001	34.699	0.010	0.010	0.000	0.000	0.000	0.000
165	A	410	GLN	0	0.096	0.041	36.040	0.003	0.003	0.000	0.000	0.000	0.000
166	A	411	ALA	0	-0.032	-0.002	38.003	0.003	0.003	0.000	0.000	0.000	0.000
167	A	412	PHE	0	0.019	0.015	28.292	0.003	0.003	0.000	0.000	0.000	0.000
168	A	413	ALA	0	0.057	0.028	33.616	0.000	0.000	0.000	0.000	0.000	0.000
169	A	414	ARG	1	0.828	0.899	34.812	0.055	0.055	0.000	0.000	0.000	0.000
170	A	415	LYS	1	0.849	0.903	34.149	0.046	0.046	0.000	0.000	0.000	0.000
171	A	416	TYR	0	0.089	0.044	26.974	0.002	0.002	0.000	0.000	0.000	0.000
172	A	417	SER	0	0.004	0.002	31.935	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	418	ARG	1	0.815	0.906	34.281	0.030	0.030	0.000	0.000	0.000	0.000
174	A	419	ALA	0	0.005	0.005	30.415	0.005	0.005	0.000	0.000	0.000	0.000
175	A	420	ALA	0	0.042	0.010	29.324	0.004	0.004	0.000	0.000	0.000	0.000
176	A	421	GLY	0	0.068	0.037	30.271	0.002	0.002	0.000	0.000	0.000	0.000
177	A	422	ASN	0	0.008	0.014	32.174	0.005	0.005	0.000	0.000	0.000	0.000
178	A	423	VAL	0	0.007	0.001	25.639	0.007	0.007	0.000	0.000	0.000	0.000
179	A	424	ASP	-1	-0.775	-0.880	28.143	-0.046	-0.046	0.000	0.000	0.000	0.000
180	A	425	ASP	-1	-0.854	-0.933	29.644	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	426	GLN	0	-0.053	-0.028	28.380	0.012	0.012	0.000	0.000	0.000	0.000
182	A	427	ILE	0	0.011	0.001	24.598	0.008	0.008	0.000	0.000	0.000	0.000
183	A	428	ASN	0	0.010	0.008	27.397	0.006	0.006	0.000	0.000	0.000	0.000
184	A	429	ARG	1	0.779	0.888	30.762	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	430	VAL	0	0.001	0.003	24.818	0.005	0.005	0.000	0.000	0.000	0.000
186	A	431	LEU	0	0.010	0.001	25.440	0.007	0.007	0.000	0.000	0.000	0.000
187	A	432	ASN	0	-0.039	-0.015	28.625	0.002	0.002	0.000	0.000	0.000	0.000
188	A	433	ALA	0	0.042	0.033	30.118	0.003	0.003	0.000	0.000	0.000	0.000
189	A	434	LEU	0	0.009	0.010	24.697	0.006	0.006	0.000	0.000	0.000	0.000
190	A	435	ARG	1	0.786	0.856	28.884	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	436	ASP	-1	-0.831	-0.892	31.564	0.019	0.019	0.000	0.000	0.000	0.000
192	A	437	SER	0	-0.069	-0.045	30.529	0.005	0.005	0.000	0.000	0.000	0.000
193	A	438	GLY	0	0.007	0.002	32.508	0.006	0.006	0.000	0.000	0.000	0.000
194	A	439	LYS	1	0.889	0.949	27.204	-0.096	-0.096	0.000	0.000	0.000	0.000
195	A	440	LEU	0	0.023	0.029	26.157	0.003	0.003	0.000	0.000	0.000	0.000
196	A	441	ASP	-1	-0.893	-0.946	26.430	0.003	0.003	0.000	0.000	0.000	0.000
197	A	442	ASN	0	-0.033	-0.032	25.312	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	443	THR	0	-0.020	-0.010	22.080	0.022	0.022	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.027	-0.016	17.495	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	445	VAL	0	-0.006	0.001	19.700	0.019	0.019	0.000	0.000	0.000	0.000
201	A	446	ILE	0	-0.019	-0.009	14.767	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	447	ILE	0	0.034	0.020	18.570	0.021	0.021	0.000	0.000	0.000	0.000
203	A	448	THR	0	-0.014	-0.041	15.383	-0.045	-0.045	0.000	0.000	0.000	0.000
204	A	449	ALA	0	0.003	0.002	18.010	0.037	0.037	0.000	0.000	0.000	0.000
205	A	450	GLY	0	0.035	0.025	15.461	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	451	ARG	1	0.837	0.922	16.026	0.080	0.080	0.000	0.000	0.000	0.000
207	A	452	GLY	0	0.064	0.038	18.701	0.021	0.021	0.000	0.000	0.000	0.000
208	A	453	ILE	0	-0.055	-0.026	21.719	0.014	0.014	0.000	0.000	0.000	0.000
209	A	454	PRO	0	0.047	0.034	25.243	0.002	0.002	0.000	0.000	0.000	0.000
210	A	455	LEU	0	-0.047	-0.032	27.958	0.014	0.014	0.000	0.000	0.000	0.000
211	A	456	SER	0	-0.036	-0.030	31.585	0.007	0.007	0.000	0.000	0.000	0.000
212	A	457	GLU	-1	-0.854	-0.923	32.345	-0.105	-0.105	0.000	0.000	0.000	0.000
213	A	458	GLU	-1	-0.888	-0.936	32.749	-0.132	-0.132	0.000	0.000	0.000	0.000
214	A	459	GLU	-1	-0.875	-0.938	27.570	-0.218	-0.218	0.000	0.000	0.000	0.000
215	A	460	GLU	-1	-0.879	-0.921	28.220	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	461	THR	0	-0.045	-0.026	30.479	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	462	PHE	0	-0.014	-0.019	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	463	ASP	-1	-0.847	-0.927	23.338	-0.202	-0.202	0.000	0.000	0.000	0.000
219	A	464	TRP	0	-0.044	-0.026	17.048	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	465	SER	0	-0.041	-0.030	22.543	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	466	HIS	0	0.019	-0.006	23.108	-0.014	-0.014	0.000	0.000	0.000	0.000
222	A	467	GLY	0	0.014	0.005	23.473	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	468	HIS	0	-0.016	-0.011	22.191	0.019	0.019	0.000	0.000	0.000	0.000
224	A	469	LEU	0	-0.034	-0.008	17.540	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	470	GLN	0	-0.025	-0.015	18.918	-0.031	-0.031	0.000	0.000	0.000	0.000
226	A	471	VAL	0	-0.042	-0.015	17.299	0.032	0.032	0.000	0.000	0.000	0.000
227	A	472	PRO	0	-0.024	-0.008	20.663	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	473	LEU	0	-0.009	0.022	16.164	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	474	VAL	0	-0.005	0.007	19.878	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	475	ILE	0	-0.018	-0.015	17.107	0.007	0.007	0.000	0.000	0.000	0.000
231	A	476	HIS	1	0.860	0.931	21.118	0.016	0.016	0.000	0.000	0.000	0.000
232	A	477	TRP	0	0.041	0.006	15.430	0.004	0.004	0.000	0.000	0.000	0.000
233	A	478	PRO	0	0.009	0.016	22.228	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	479	GLY	0	0.003	-0.005	24.788	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	480	THR	0	-0.061	-0.018	23.321	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	481	PRO	0	-0.011	0.001	26.102	0.003	0.003	0.000	0.000	0.000	0.000
237	A	482	ALA	0	0.044	0.031	27.358	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	483	GLN	0	-0.081	-0.050	24.772	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	484	ARG	1	0.909	0.927	26.099	0.140	0.140	0.000	0.000	0.000	0.000
240	A	485	ILE	0	-0.010	0.016	21.139	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	486	ASN	0	0.024	0.009	23.807	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	487	ALA	0	-0.012	0.003	20.574	0.003	0.003	0.000	0.000	0.000	0.000
243	A	488	LEU	0	-0.045	-0.009	19.186	0.016	0.016	0.000	0.000	0.000	0.000
244	A	489	THR	0	-0.004	-0.023	15.584	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	490	ASP	-1	-0.707	-0.831	11.359	-1.118	-1.118	0.000	0.000	0.000	0.000
246	A	491	HIS	0	0.040	0.012	10.421	-0.091	-0.091	0.000	0.000	0.000	0.000
247	A	492	THR	0	-0.049	-0.023	7.216	-0.058	-0.058	0.000	0.000	0.000	0.000
248	A	493	ASP	-1	-0.770	-0.883	8.366	-1.143	-1.143	0.000	0.000	0.000	0.000
249	A	494	LEU	0	-0.036	-0.013	11.130	0.083	0.083	0.000	0.000	0.000	0.000
250	A	495	MET	0	-0.011	0.023	2.790	-0.336	0.167	0.080	-0.153	-0.430	0.000
251	A	496	THR	0	-0.014	-0.015	8.030	0.101	0.101	0.000	0.000	0.000	0.000
252	A	497	THR	0	-0.040	-0.047	8.982	0.208	0.208	0.000	0.000	0.000	0.000
253	A	498	LEU	0	-0.007	0.008	10.065	0.114	0.114	0.000	0.000	0.000	0.000
254	A	499	MET	0	0.032	0.034	5.662	0.288	0.288	0.000	0.000	0.000	0.000
255	A	500	GLN	0	-0.014	-0.006	9.936	0.039	0.039	0.000	0.000	0.000	0.000
256	A	501	ARG	1	0.843	0.893	13.012	0.294	0.294	0.000	0.000	0.000	0.000
257	A	502	LEU	0	-0.021	0.001	13.946	0.018	0.018	0.000	0.000	0.000	0.000
258	A	503	LEU	0	0.006	0.006	10.248	0.026	0.026	0.000	0.000	0.000	0.000
259	A	504	HIS	1	0.755	0.871	13.988	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	505	VAL	0	0.037	0.022	9.343	0.018	0.018	0.000	0.000	0.000	0.000
261	A	506	SER	0	-0.039	-0.025	12.595	-0.117	-0.117	0.000	0.000	0.000	0.000
262	A	507	THR	0	-0.019	0.002	9.028	-0.046	-0.046	0.000	0.000	0.000	0.000
263	A	508	PRO	0	-0.006	-0.011	10.970	-0.084	-0.084	0.000	0.000	0.000	0.000
264	A	509	ALA	0	0.063	0.033	8.429	-0.061	-0.061	0.000	0.000	0.000	0.000
265	A	510	SER	0	0.009	0.003	6.863	-0.486	-0.486	0.000	0.000	0.000	0.000
266	A	511	GLU	-1	-0.801	-0.871	6.774	-0.478	-0.478	0.000	0.000	0.000	0.000
267	A	512	TYR	0	-0.001	-0.013	3.062	-0.220	0.617	0.099	-0.277	-0.660	0.002
268	A	513	SER	0	-0.022	-0.020	2.567	-7.874	-5.864	1.007	-1.348	-1.669	-0.019
269	A	514	GLN	0	-0.025	-0.012	4.760	0.676	0.740	-0.001	-0.006	-0.057	0.000
270	A	515	GLY	0	0.016	0.022	7.805	0.457	0.457	0.000	0.000	0.000	0.000
271	A	516	GLN	0	-0.085	-0.063	10.110	0.038	0.038	0.000	0.000	0.000	0.000
272	A	517	ASP	-1	-0.702	-0.815	12.867	-0.303	-0.303	0.000	0.000	0.000	0.000
273	A	518	LEU	0	0.008	0.017	14.015	0.039	0.039	0.000	0.000	0.000	0.000
274	A	519	PHE	0	0.001	0.000	16.224	0.030	0.030	0.000	0.000	0.000	0.000
275	A	520	ASN	0	-0.025	0.005	17.851	0.059	0.059	0.000	0.000	0.000	0.000
276	A	521	PRO	0	0.041	0.018	19.557	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	522	GLN	0	-0.019	0.000	21.808	0.013	0.013	0.000	0.000	0.000	0.000
278	A	523	ARG	1	0.781	0.867	15.035	0.539	0.539	0.000	0.000	0.000	0.000
279	A	524	ARG	1	0.936	0.958	14.136	0.871	0.871	0.000	0.000	0.000	0.000
280	A	525	HIS	0	-0.002	0.004	14.577	-0.071	-0.071	0.000	0.000	0.000	0.000
281	A	526	TYR	0	0.008	0.016	18.796	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	527	TRP	0	0.007	-0.016	14.236	0.048	0.048	0.000	0.000	0.000	0.000
283	A	528	VAL	0	0.003	0.029	15.361	-0.051	-0.051	0.000	0.000	0.000	0.000
284	A	529	THR	0	-0.060	-0.037	12.783	0.019	0.019	0.000	0.000	0.000	0.000
285	A	530	ALA	0	0.037	0.022	13.966	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	531	ALA	0	0.002	0.004	13.115	0.029	0.029	0.000	0.000	0.000	0.000
287	A	532	ASP	-1	-0.772	-0.890	14.572	-0.280	-0.280	0.000	0.000	0.000	0.000
288	A	533	ASN	0	-0.015	-0.009	14.819	-0.059	-0.059	0.000	0.000	0.000	0.000
289	A	534	ASP	-1	-0.841	-0.902	15.843	-0.219	-0.219	0.000	0.000	0.000	0.000
290	A	535	THR	0	-0.073	-0.029	18.157	0.020	0.020	0.000	0.000	0.000	0.000
291	A	536	LEU	0	-0.011	0.002	14.287	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	537	ALA	0	0.001	0.011	17.505	0.045	0.045	0.000	0.000	0.000	0.000
293	A	538	ILE	0	-0.001	-0.005	17.196	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	539	THR	0	0.026	0.020	18.953	0.066	0.066	0.000	0.000	0.000	0.000
295	A	540	THR	0	-0.006	-0.025	20.345	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	541	PRO	0	0.015	-0.011	23.138	0.023	0.023	0.000	0.000	0.000	0.000
297	A	542	LYS	1	0.908	0.953	26.150	0.218	0.218	0.000	0.000	0.000	0.000
298	A	543	LYS	1	0.795	0.907	26.222	0.265	0.265	0.000	0.000	0.000	0.000
299	A	544	THR	0	0.050	0.038	22.066	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	545	LEU	0	-0.028	-0.002	21.993	0.032	0.032	0.000	0.000	0.000	0.000
301	A	546	VAL	0	0.021	0.003	21.658	-0.034	-0.034	0.000	0.000	0.000	0.000
302	A	547	LEU	0	0.010	-0.004	18.935	0.040	0.040	0.000	0.000	0.000	0.000
303	A	548	ASN	0	0.019	-0.002	20.913	0.007	0.007	0.000	0.000	0.000	0.000
304	A	549	ASN	0	0.018	0.001	18.335	0.009	0.009	0.000	0.000	0.000	0.000
305	A	550	ASN	0	-0.044	-0.016	19.923	0.015	0.015	0.000	0.000	0.000	0.000
306	A	551	GLY	0	0.013	0.008	22.570	0.019	0.019	0.000	0.000	0.000	0.000
307	A	552	LYS	1	0.909	0.956	24.119	0.161	0.161	0.000	0.000	0.000	0.000
308	A	553	TYR	0	0.030	0.023	24.714	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	554	ARG	1	0.806	0.901	25.484	0.247	0.247	0.000	0.000	0.000	0.000
310	A	555	THR	0	0.021	-0.016	26.064	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	556	TYR	0	0.012	0.018	26.587	0.020	0.020	0.000	0.000	0.000	0.000
312	A	557	ASN	0	-0.018	-0.030	28.284	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	558	LEU	0	0.001	-0.014	27.832	0.000	0.000	0.000	0.000	0.000	0.000
314	A	559	ARG	1	0.833	0.892	30.310	0.146	0.146	0.000	0.000	0.000	0.000
315	A	560	GLY	0	0.091	0.067	30.132	0.008	0.008	0.000	0.000	0.000	0.000
316	A	561	GLU	-1	-0.804	-0.836	31.176	-0.138	-0.138	0.000	0.000	0.000	0.000
317	A	562	ARG	1	0.931	0.962	30.790	0.166	0.166	0.000	0.000	0.000	0.000
318	A	563	VAL	0	-0.026	-0.018	31.071	0.011	0.011	0.000	0.000	0.000	0.000
319	A	564	LYS	1	0.918	0.948	32.311	0.149	0.149	0.000	0.000	0.000	0.000
320	A	565	ASP	-1	-0.862	-0.901	27.956	-0.253	-0.253	0.000	0.000	0.000	0.000
321	A	566	GLU	-1	-0.776	-0.843	29.181	-0.231	-0.231	0.000	0.000	0.000	0.000
322	A	567	LYS	1	0.829	0.888	25.200	0.264	0.264	0.000	0.000	0.000	0.000
323	A	568	PRO	0	0.028	0.023	23.165	0.021	0.021	0.000	0.000	0.000	0.000
324	A	569	GLN	0	-0.039	-0.052	20.664	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	570	LEU	0	0.032	-0.006	18.505	0.039	0.039	0.000	0.000	0.000	0.000
326	A	571	SER	0	-0.013	0.004	15.262	0.004	0.004	0.000	0.000	0.000	0.000
327	A	572	LEU	0	0.026	0.037	11.392	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:246:TYR)