FMO DATABASE

FMODB ID: LZV69

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5245666.050741
FMO2-HF: Nuclear repulsion	5116724.608922
FMO2-HF: Total energy	-128941.441819
FMO2-MP2: Total energy	-129321.166539

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.
-45.122	-47.388	49.228	-18.723	-28.236	-0.032

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 : -0.038 / q_NPA : -0.052

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	-0.038	-0.021	3.719	0.610	2.229	0.022	-0.426	-1.214	0.003
4	A	249	SER	0	-0.097	-0.074	5.492	0.596	0.596	0.000	0.000	0.000	0.000
5	A	250	GLU	-1	-0.841	-0.914	7.276	1.806	1.806	0.000	0.000	0.000	0.000
6	A	251	LEU	0	-0.071	-0.031	6.623	-0.444	-0.444	0.000	0.000	0.000	0.000
7	A	252	ARG	1	0.891	0.962	10.063	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	253	TYR	0	0.086	0.023	11.016	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	254	ARG	1	0.837	0.912	15.699	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	255	ASP	-1	-0.761	-0.843	18.387	0.061	0.061	0.000	0.000	0.000	0.000
11	A	256	MET	0	0.052	0.032	18.264	0.037	0.037	0.000	0.000	0.000	0.000
12	A	257	GLY	0	0.048	0.044	17.747	0.024	0.024	0.000	0.000	0.000	0.000
13	A	258	THR	0	-0.080	-0.065	18.440	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	259	GLY	0	-0.001	-0.007	19.345	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	260	GLN	0	-0.024	0.007	20.132	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	261	ASN	0	0.099	0.066	19.100	0.038	0.038	0.000	0.000	0.000	0.000
17	A	262	VAL	0	-0.021	-0.006	15.447	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	263	LEU	0	-0.023	0.000	18.475	0.032	0.032	0.000	0.000	0.000	0.000
19	A	264	LEU	0	-0.008	0.003	13.190	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	265	ILE	0	0.023	0.002	17.406	0.026	0.026	0.000	0.000	0.000	0.000
21	A	266	THR	0	0.023	0.022	15.090	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	267	VAL	0	-0.009	-0.004	18.477	0.025	0.025	0.000	0.000	0.000	0.000
23	A	268	ASP	-1	-0.767	-0.857	19.106	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	269	GLY	0	0.021	0.008	19.314	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	270	LEU	0	0.009	0.008	21.950	0.019	0.019	0.000	0.000	0.000	0.000
26	A	271	ASN	0	-0.005	-0.009	23.482	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	272	TYR	0	0.047	0.016	23.460	0.009	0.009	0.000	0.000	0.000	0.000
28	A	273	SER	0	-0.005	-0.013	25.586	0.008	0.008	0.000	0.000	0.000	0.000
29	A	274	ARG	1	0.927	0.970	29.038	0.106	0.106	0.000	0.000	0.000	0.000
30	A	275	PHE	0	0.038	0.017	26.187	0.009	0.009	0.000	0.000	0.000	0.000
31	A	276	GLU	-1	-0.840	-0.911	28.998	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	277	LYS	1	0.889	0.939	31.034	0.086	0.086	0.000	0.000	0.000	0.000
33	A	278	GLN	0	-0.032	-0.030	31.338	0.000	0.000	0.000	0.000	0.000	0.000
34	A	279	MET	0	-0.065	-0.003	26.167	0.001	0.001	0.000	0.000	0.000	0.000
35	A	280	PRO	0	0.051	0.029	30.724	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	281	ALA	0	-0.007	-0.007	31.228	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	282	LEU	0	-0.022	-0.021	24.333	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	283	ALA	0	-0.018	-0.007	28.068	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	284	GLY	0	0.032	0.022	30.122	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	285	PHE	0	0.011	-0.008	23.991	0.000	0.000	0.000	0.000	0.000	0.000
41	A	286	ALA	0	-0.015	-0.024	26.518	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	287	GLU	-1	-0.981	-0.980	27.442	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	288	GLN	0	-0.048	-0.016	30.087	0.002	0.002	0.000	0.000	0.000	0.000
44	A	289	ASN	0	-0.067	-0.041	25.239	0.008	0.008	0.000	0.000	0.000	0.000
45	A	290	ILE	0	0.005	0.019	21.800	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	291	SER	0	0.008	0.006	23.221	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	292	PHE	0	0.019	-0.005	19.122	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	293	THR	0	-0.044	-0.054	22.046	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	294	ARG	1	0.861	0.927	22.197	0.264	0.264	0.000	0.000	0.000	0.000
50	A	295	HIS	0	0.048	0.042	14.278	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	296	MET	0	-0.038	-0.008	16.943	0.055	0.055	0.000	0.000	0.000	0.000
52	A	297	SER	0	0.005	-0.026	14.601	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	298	SER	0	0.031	0.011	10.587	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	299	GLY	0	0.008	-0.013	12.573	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	300	ASN	0	0.026	0.016	14.914	0.010	0.010	0.000	0.000	0.000	0.000
56	A	301	THR	0	0.009	0.006	16.831	0.030	0.030	0.000	0.000	0.000	0.000
57	A	302	THR	0	0.028	0.002	15.962	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	303	ASP	-1	-0.827	-0.899	13.819	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	304	ASN	0	-0.018	-0.010	11.980	0.044	0.044	0.000	0.000	0.000	0.000
60	A	305	GLY	0	0.010	0.018	11.030	-0.119	-0.119	0.000	0.000	0.000	0.000
61	A	306	ILE	0	-0.012	-0.016	10.821	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	307	PHE	0	0.025	0.014	5.660	0.073	0.073	0.000	0.000	0.000	0.000
63	A	308	GLY	0	0.029	0.015	6.316	-0.149	-0.149	0.000	0.000	0.000	0.000
64	A	309	LEU	0	-0.045	-0.010	6.593	-0.601	-0.601	0.000	0.000	0.000	0.000
65	A	310	PHE	0	0.028	-0.002	6.353	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	311	TYR	0	0.015	0.001	2.258	-1.172	1.585	2.700	-1.713	-3.745	0.012
67	A	312	GLY	0	0.010	0.027	1.648	-19.787	-29.220	18.928	-5.773	-3.722	-0.056
68	A	313	ILE	0	-0.013	-0.011	2.823	-1.991	0.061	1.799	-0.856	-2.994	0.009
69	A	314	SER	0	0.029	0.010	5.459	0.764	0.764	0.000	0.000	0.000	0.000
70	A	315	PRO	0	0.025	-0.004	8.426	0.161	0.161	0.000	0.000	0.000	0.000
71	A	316	SER	0	-0.016	0.003	10.175	0.085	0.085	0.000	0.000	0.000	0.000
72	A	317	TYR	0	-0.031	-0.019	6.151	0.095	0.095	0.000	0.000	0.000	0.000
73	A	318	MET	0	-0.014	0.011	7.623	0.142	0.142	0.000	0.000	0.000	0.000
74	A	319	ASP	-1	-0.830	-0.914	8.761	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	320	GLY	0	0.009	0.025	8.046	0.032	0.032	0.000	0.000	0.000	0.000
76	A	321	ILE	0	-0.015	0.010	2.309	-1.257	-0.451	1.986	-0.541	-2.251	0.003
77	A	322	LEU	0	-0.004	0.003	5.705	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	323	SER	0	-0.086	-0.063	8.552	0.040	0.040	0.000	0.000	0.000	0.000
79	A	324	THR	0	-0.068	-0.048	6.327	-0.060	-0.060	0.000	0.000	0.000	0.000
80	A	325	ARG	1	0.902	0.956	7.526	-0.256	-0.256	0.000	0.000	0.000	0.000
81	A	326	THR	0	-0.011	-0.004	1.850	1.152	-2.602	9.817	-2.563	-3.499	-0.001
82	A	327	PRO	0	0.022	0.015	3.985	-1.440	-0.561	0.005	-0.305	-0.579	-0.001
83	A	328	ALA	0	0.043	0.020	2.227	-3.554	-1.897	4.198	-2.661	-3.194	-0.015
84	A	329	ALA	0	0.050	0.009	1.896	-7.357	-9.749	8.859	-2.298	-4.169	0.029
85	A	330	LEU	0	0.031	0.008	3.723	-2.971	-2.477	0.041	-0.068	-0.467	0.002
86	A	331	ILE	0	0.017	0.017	5.995	-0.522	-0.522	0.000	0.000	0.000	0.000
87	A	332	THR	0	-0.023	-0.014	5.648	-0.576	-0.576	0.000	0.000	0.000	0.000
88	A	333	ALA	0	0.011	0.007	7.744	-0.359	-0.359	0.000	0.000	0.000	0.000
89	A	334	LEU	0	-0.037	-0.018	9.683	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	335	ASN	0	-0.019	-0.024	10.805	-0.244	-0.244	0.000	0.000	0.000	0.000
91	A	336	GLN	0	-0.057	-0.006	12.293	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	337	GLN	0	-0.058	-0.044	13.824	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	338	GLY	0	-0.013	-0.001	15.777	-0.086	-0.086	0.000	0.000	0.000	0.000
94	A	339	TYR	0	-0.105	-0.058	14.747	-0.059	-0.059	0.000	0.000	0.000	0.000
95	A	340	GLN	0	-0.039	-0.015	16.079	0.071	0.071	0.000	0.000	0.000	0.000
96	A	341	LEU	0	0.028	0.005	11.337	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	342	GLY	0	0.011	0.019	16.016	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	343	LEU	0	-0.014	-0.013	15.844	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	344	PHE	0	-0.029	-0.007	18.478	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	345	SER	0	0.053	0.012	20.198	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	346	SER	0	0.016	0.026	22.315	0.005	0.005	0.000	0.000	0.000	0.000
102	A	347	ASH	0	-0.067	-0.071	21.786	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	348	GLY	0	0.093	0.055	18.705	0.011	0.011	0.000	0.000	0.000	0.000
104	A	349	PHE	0	0.009	-0.006	18.097	0.011	0.011	0.000	0.000	0.000	0.000
105	A	350	THR	0	-0.022	-0.024	19.987	0.014	0.014	0.000	0.000	0.000	0.000
106	A	351	SER	0	-0.020	-0.014	15.023	0.013	0.013	0.000	0.000	0.000	0.000
107	A	352	PRO	0	0.064	0.014	13.818	0.029	0.029	0.000	0.000	0.000	0.000
108	A	353	LEU	0	0.036	0.030	8.640	0.033	0.033	0.000	0.000	0.000	0.000
109	A	354	TYR	0	0.021	0.009	11.381	0.074	0.074	0.000	0.000	0.000	0.000
110	A	355	ARG	1	0.888	0.941	14.006	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	356	GLN	0	-0.055	-0.029	12.105	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	357	ALA	0	-0.003	0.017	8.137	0.013	0.013	0.000	0.000	0.000	0.000
113	A	358	LEU	0	0.065	0.023	8.553	0.027	0.027	0.000	0.000	0.000	0.000
114	A	359	LEU	0	-0.062	-0.033	11.534	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	360	SER	0	0.001	-0.003	12.882	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	361	ASP	-1	-0.891	-0.928	8.630	0.932	0.932	0.000	0.000	0.000	0.000
117	A	362	PHE	0	-0.072	-0.044	10.444	0.005	0.005	0.000	0.000	0.000	0.000
118	A	363	SER	0	-0.047	-0.036	14.866	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	364	MET	0	-0.049	-0.003	17.224	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	365	PRO	0	0.009	0.002	19.704	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	366	SER	0	0.046	0.020	18.897	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	367	VAL	0	-0.059	-0.035	20.560	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	368	ARG	1	0.890	0.957	21.494	-0.125	-0.125	0.000	0.000	0.000	0.000
124	A	369	THR	0	-0.027	-0.027	24.418	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	370	GLN	0	0.002	-0.015	26.976	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	371	SER	0	0.036	0.006	28.921	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	372	ASP	-1	-0.698	-0.838	26.232	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	373	GLU	-1	-0.803	-0.878	28.201	0.019	0.019	0.000	0.000	0.000	0.000
129	A	374	GLN	0	0.049	0.028	30.133	0.003	0.003	0.000	0.000	0.000	0.000
130	A	375	THR	0	-0.030	-0.019	23.951	0.011	0.011	0.000	0.000	0.000	0.000
131	A	376	ALA	0	0.029	0.021	26.870	0.008	0.008	0.000	0.000	0.000	0.000
132	A	377	THR	0	-0.022	-0.006	28.395	0.004	0.004	0.000	0.000	0.000	0.000
133	A	378	GLN	0	-0.024	-0.033	28.032	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	379	TRP	0	0.017	0.010	22.550	0.000	0.000	0.000	0.000	0.000	0.000
135	A	380	ILE	0	0.016	0.007	26.715	0.005	0.005	0.000	0.000	0.000	0.000
136	A	381	ASN	0	-0.039	-0.023	29.797	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	382	TRP	0	0.037	0.012	22.653	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	383	LEU	0	-0.006	0.002	26.232	0.005	0.005	0.000	0.000	0.000	0.000
139	A	384	GLY	0	-0.038	-0.018	28.157	0.000	0.000	0.000	0.000	0.000	0.000
140	A	385	ARG	1	0.872	0.934	30.994	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	386	TYR	0	-0.038	-0.014	27.468	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	387	ALA	0	0.037	0.032	25.950	0.007	0.007	0.000	0.000	0.000	0.000
143	A	388	GLN	0	-0.151	-0.094	26.947	0.003	0.003	0.000	0.000	0.000	0.000
144	A	389	GLU	-1	-0.894	-0.932	28.622	0.113	0.113	0.000	0.000	0.000	0.000
145	A	390	ASP	-1	-0.856	-0.907	23.517	0.199	0.199	0.000	0.000	0.000	0.000
146	A	391	ASN	0	-0.054	-0.037	23.483	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	392	ARG	1	0.794	0.901	18.606	-0.255	-0.255	0.000	0.000	0.000	0.000
148	A	393	TRP	0	0.049	0.011	18.935	0.022	0.022	0.000	0.000	0.000	0.000
149	A	394	PHE	0	0.009	0.003	12.535	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	395	SER	0	-0.008	-0.002	16.735	0.032	0.032	0.000	0.000	0.000	0.000
151	A	396	TRP	0	-0.001	-0.018	13.384	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	397	VAL	0	0.000	-0.002	17.457	0.012	0.012	0.000	0.000	0.000	0.000
153	A	398	SER	0	-0.043	-0.017	18.399	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	399	PHE	0	-0.008	-0.017	20.347	0.009	0.009	0.000	0.000	0.000	0.000
155	A	400	ASN	0	-0.045	-0.044	22.194	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	401	GLY	0	0.035	0.020	24.378	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	402	THR	0	-0.086	-0.058	24.955	0.004	0.004	0.000	0.000	0.000	0.000
158	A	403	ASN	0	-0.031	-0.017	22.672	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	404	ILE	0	-0.052	-0.004	26.599	0.009	0.009	0.000	0.000	0.000	0.000
160	A	405	ASP	-1	-0.894	-0.949	29.470	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	406	ASP	-1	-0.830	-0.929	30.924	-0.046	-0.046	0.000	0.000	0.000	0.000
162	A	407	SER	0	0.016	-0.003	32.747	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	408	ASN	0	-0.068	-0.024	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	409	GLN	0	0.035	-0.006	34.809	0.007	0.007	0.000	0.000	0.000	0.000
165	A	410	GLN	0	0.047	0.006	36.099	0.001	0.001	0.000	0.000	0.000	0.000
166	A	411	ALA	0	-0.026	-0.016	38.027	0.001	0.001	0.000	0.000	0.000	0.000
167	A	412	PHE	0	0.030	0.027	28.371	0.003	0.003	0.000	0.000	0.000	0.000
168	A	413	ALA	0	0.047	0.027	33.671	0.000	0.000	0.000	0.000	0.000	0.000
169	A	414	ARG	1	0.883	0.936	35.002	0.051	0.051	0.000	0.000	0.000	0.000
170	A	415	LYS	1	0.906	0.965	34.163	0.043	0.043	0.000	0.000	0.000	0.000
171	A	416	TYR	0	0.079	0.039	27.104	0.001	0.001	0.000	0.000	0.000	0.000
172	A	417	SER	0	0.010	0.002	31.725	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	418	ARG	1	0.888	0.947	34.020	0.030	0.030	0.000	0.000	0.000	0.000
174	A	419	ALA	0	0.001	-0.006	30.316	0.004	0.004	0.000	0.000	0.000	0.000
175	A	420	ALA	0	0.030	0.014	29.351	0.002	0.002	0.000	0.000	0.000	0.000
176	A	421	GLY	0	0.055	0.026	30.310	0.000	0.000	0.000	0.000	0.000	0.000
177	A	422	ASN	0	-0.002	0.003	32.291	0.005	0.005	0.000	0.000	0.000	0.000
178	A	423	VAL	0	0.000	-0.005	25.635	0.006	0.006	0.000	0.000	0.000	0.000
179	A	424	ASP	-1	-0.776	-0.880	28.451	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	425	ASP	-1	-0.870	-0.926	29.816	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	426	GLN	0	-0.051	-0.030	28.574	0.010	0.010	0.000	0.000	0.000	0.000
182	A	427	ILE	0	0.015	0.002	24.783	0.007	0.007	0.000	0.000	0.000	0.000
183	A	428	ASN	0	0.036	0.015	27.517	0.004	0.004	0.000	0.000	0.000	0.000
184	A	429	ARG	1	0.762	0.867	30.760	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	430	VAL	0	0.015	0.010	24.733	0.005	0.005	0.000	0.000	0.000	0.000
186	A	431	LEU	0	0.005	0.002	25.035	0.006	0.006	0.000	0.000	0.000	0.000
187	A	432	ASN	0	-0.019	-0.006	28.465	0.000	0.000	0.000	0.000	0.000	0.000
188	A	433	ALA	0	0.012	0.020	29.949	0.003	0.003	0.000	0.000	0.000	0.000
189	A	434	LEU	0	0.011	0.000	24.867	0.004	0.004	0.000	0.000	0.000	0.000
190	A	435	ARG	1	0.789	0.873	29.021	0.009	0.009	0.000	0.000	0.000	0.000
191	A	436	ASP	-1	-0.834	-0.903	31.558	0.006	0.006	0.000	0.000	0.000	0.000
192	A	437	SER	0	-0.085	-0.046	30.412	0.005	0.005	0.000	0.000	0.000	0.000
193	A	438	GLY	0	0.022	0.012	32.802	0.006	0.006	0.000	0.000	0.000	0.000
194	A	439	LYS	1	0.938	0.968	27.383	-0.071	-0.071	0.000	0.000	0.000	0.000
195	A	440	LEU	0	-0.002	0.028	26.312	0.000	0.000	0.000	0.000	0.000	0.000
196	A	441	ASP	-1	-0.861	-0.931	26.613	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	442	ASN	0	-0.035	-0.042	25.517	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	443	THR	0	-0.023	-0.010	22.033	0.018	0.018	0.000	0.000	0.000	0.000
199	A	444	VAL	0	-0.002	-0.005	17.505	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	445	VAL	0	-0.018	-0.010	19.839	0.020	0.020	0.000	0.000	0.000	0.000
201	A	446	ILE	0	-0.001	0.005	14.645	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	447	ILE	0	0.026	0.017	18.529	0.024	0.024	0.000	0.000	0.000	0.000
203	A	448	THR	0	-0.014	-0.034	15.148	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	449	ALA	0	0.009	0.006	18.007	0.037	0.037	0.000	0.000	0.000	0.000
205	A	450	GLY	0	0.032	0.018	15.299	-0.044	-0.044	0.000	0.000	0.000	0.000
206	A	451	ARG	1	0.821	0.914	15.888	0.073	0.073	0.000	0.000	0.000	0.000
207	A	452	GLY	0	0.045	0.031	18.560	0.022	0.022	0.000	0.000	0.000	0.000
208	A	453	ILE	0	-0.056	-0.028	21.696	0.010	0.010	0.000	0.000	0.000	0.000
209	A	454	PRO	0	0.063	0.041	25.175	0.001	0.001	0.000	0.000	0.000	0.000
210	A	455	LEU	0	-0.066	-0.046	27.766	0.013	0.013	0.000	0.000	0.000	0.000
211	A	456	SER	0	-0.011	0.002	31.231	0.007	0.007	0.000	0.000	0.000	0.000
212	A	457	GLU	-1	-0.875	-0.937	32.067	-0.097	-0.097	0.000	0.000	0.000	0.000
213	A	458	GLU	-1	-0.907	-0.959	32.886	-0.124	-0.124	0.000	0.000	0.000	0.000
214	A	459	GLU	-1	-0.898	-0.945	27.506	-0.202	-0.202	0.000	0.000	0.000	0.000
215	A	460	GLU	-1	-0.892	-0.919	28.067	-0.120	-0.120	0.000	0.000	0.000	0.000
216	A	461	THR	0	-0.046	-0.031	30.271	0.002	0.002	0.000	0.000	0.000	0.000
217	A	462	PHE	0	-0.045	-0.036	24.412	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	463	ASP	-1	-0.855	-0.925	23.615	-0.173	-0.173	0.000	0.000	0.000	0.000
219	A	464	TRP	0	-0.044	-0.035	16.840	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	465	SER	0	-0.055	-0.041	22.404	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	466	HIS	0	0.073	0.014	23.071	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	467	GLY	0	-0.026	-0.011	23.452	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	468	HIS	0	-0.005	-0.007	22.200	0.017	0.017	0.000	0.000	0.000	0.000
224	A	469	LEU	0	-0.013	0.004	17.470	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	470	GLN	0	-0.036	-0.017	18.924	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	471	VAL	0	-0.066	-0.025	17.292	0.031	0.031	0.000	0.000	0.000	0.000
227	A	472	PRO	0	-0.020	-0.009	20.665	-0.015	-0.015	0.000	0.000	0.000	0.000
228	A	473	LEU	0	-0.002	0.020	16.157	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	474	VAL	0	0.013	0.023	19.886	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	475	ILE	0	-0.009	-0.015	17.018	0.006	0.006	0.000	0.000	0.000	0.000
231	A	476	HIS	1	0.866	0.944	20.982	0.042	0.042	0.000	0.000	0.000	0.000
232	A	477	TRP	0	0.036	-0.005	15.684	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	478	PRO	0	-0.009	0.011	22.344	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	479	GLY	0	0.004	-0.002	24.999	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	480	THR	0	-0.060	-0.017	23.686	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	481	PRO	0	-0.013	0.000	26.342	0.004	0.004	0.000	0.000	0.000	0.000
237	A	482	ALA	0	0.043	0.031	27.549	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	483	GLN	0	-0.082	-0.048	25.168	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	484	ARG	1	0.918	0.946	26.161	0.145	0.145	0.000	0.000	0.000	0.000
240	A	485	ILE	0	-0.001	0.021	21.231	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	486	ASN	0	0.027	0.011	23.597	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	487	ALA	0	-0.035	-0.010	20.874	0.003	0.003	0.000	0.000	0.000	0.000
243	A	488	LEU	0	-0.039	-0.008	19.161	0.011	0.011	0.000	0.000	0.000	0.000
244	A	489	THR	0	-0.003	-0.018	15.849	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	490	ASP	-1	-0.736	-0.858	11.504	-1.061	-1.061	0.000	0.000	0.000	0.000
246	A	491	HIS	0	0.014	-0.002	10.408	-0.089	-0.089	0.000	0.000	0.000	0.000
247	A	492	THR	0	-0.035	-0.027	7.301	-0.094	-0.094	0.000	0.000	0.000	0.000
248	A	493	ASP	-1	-0.754	-0.875	8.533	-1.102	-1.102	0.000	0.000	0.000	0.000
249	A	494	LEU	0	-0.034	-0.013	11.306	0.075	0.075	0.000	0.000	0.000	0.000
250	A	495	MET	0	-0.010	0.029	3.034	-0.171	0.196	0.021	-0.095	-0.293	0.000
251	A	496	THR	0	-0.026	-0.028	8.168	0.062	0.062	0.000	0.000	0.000	0.000
252	A	497	THR	0	-0.026	-0.038	9.203	0.194	0.194	0.000	0.000	0.000	0.000
253	A	498	LEU	0	-0.010	0.005	10.116	0.122	0.122	0.000	0.000	0.000	0.000
254	A	499	MET	0	0.030	0.029	5.875	0.339	0.339	0.000	0.000	0.000	0.000
255	A	500	GLN	0	-0.017	0.006	10.107	0.085	0.085	0.000	0.000	0.000	0.000
256	A	501	ARG	1	0.881	0.900	13.254	0.372	0.372	0.000	0.000	0.000	0.000
257	A	502	LEU	0	-0.019	0.008	13.911	0.025	0.025	0.000	0.000	0.000	0.000
258	A	503	LEU	0	-0.015	-0.006	10.427	0.039	0.039	0.000	0.000	0.000	0.000
259	A	504	HIS	1	0.751	0.872	14.220	0.036	0.036	0.000	0.000	0.000	0.000
260	A	505	VAL	0	0.017	0.010	9.391	0.034	0.034	0.000	0.000	0.000	0.000
261	A	506	SER	0	-0.059	-0.044	12.782	-0.109	-0.109	0.000	0.000	0.000	0.000
262	A	507	THR	0	-0.029	-0.004	8.808	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	508	PRO	0	0.008	0.004	10.858	-0.095	-0.095	0.000	0.000	0.000	0.000
264	A	509	ALA	0	0.062	0.022	8.541	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	510	SER	0	-0.010	-0.008	7.080	-0.432	-0.432	0.000	0.000	0.000	0.000
266	A	511	GLU	-1	-0.854	-0.911	6.563	-0.832	-0.832	0.000	0.000	0.000	0.000
267	A	512	TYR	0	0.001	-0.008	3.171	-0.599	0.046	0.044	-0.173	-0.516	0.001
268	A	513	SER	0	-0.012	-0.013	2.585	-6.715	-4.751	0.809	-1.244	-1.529	-0.018
269	A	514	GLN	0	-0.023	-0.004	4.797	0.724	0.797	-0.001	-0.007	-0.064	0.000
270	A	515	GLY	0	0.027	0.030	7.947	0.403	0.403	0.000	0.000	0.000	0.000
271	A	516	GLN	0	-0.073	-0.053	9.944	0.057	0.057	0.000	0.000	0.000	0.000
272	A	517	ASP	-1	-0.736	-0.841	12.927	-0.341	-0.341	0.000	0.000	0.000	0.000
273	A	518	LEU	0	0.019	0.025	14.081	0.051	0.051	0.000	0.000	0.000	0.000
274	A	519	PHE	0	0.002	0.000	16.270	0.039	0.039	0.000	0.000	0.000	0.000
275	A	520	ASN	0	-0.045	-0.004	17.938	0.068	0.068	0.000	0.000	0.000	0.000
276	A	521	PRO	0	0.037	0.013	19.853	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	522	GLN	0	-0.015	0.006	21.967	0.017	0.017	0.000	0.000	0.000	0.000
278	A	523	ARG	1	0.795	0.879	15.467	0.542	0.542	0.000	0.000	0.000	0.000
279	A	524	ARG	1	0.945	0.963	14.554	0.822	0.822	0.000	0.000	0.000	0.000
280	A	525	HIS	0	-0.010	-0.009	14.757	-0.051	-0.051	0.000	0.000	0.000	0.000
281	A	526	TYR	0	0.007	0.005	18.851	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	527	TRP	0	0.011	-0.002	14.421	0.041	0.041	0.000	0.000	0.000	0.000
283	A	528	VAL	0	0.016	0.029	15.408	-0.047	-0.047	0.000	0.000	0.000	0.000
284	A	529	THR	0	-0.066	-0.049	13.174	0.035	0.035	0.000	0.000	0.000	0.000
285	A	530	ALA	0	0.033	0.031	13.697	-0.064	-0.064	0.000	0.000	0.000	0.000
286	A	531	ALA	0	-0.007	-0.001	12.763	0.021	0.021	0.000	0.000	0.000	0.000
287	A	532	ASP	-1	-0.790	-0.903	14.532	-0.235	-0.235	0.000	0.000	0.000	0.000
288	A	533	ASN	0	-0.038	-0.028	14.786	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	534	ASP	-1	-0.860	-0.904	15.854	-0.178	-0.178	0.000	0.000	0.000	0.000
290	A	535	THR	0	-0.088	-0.048	18.088	0.012	0.012	0.000	0.000	0.000	0.000
291	A	536	LEU	0	-0.001	0.007	14.350	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	537	ALA	0	-0.003	0.000	17.240	0.047	0.047	0.000	0.000	0.000	0.000
293	A	538	ILE	0	-0.021	-0.015	17.595	-0.059	-0.059	0.000	0.000	0.000	0.000
294	A	539	THR	0	0.034	0.029	19.103	0.067	0.067	0.000	0.000	0.000	0.000
295	A	540	THR	0	-0.036	-0.037	20.551	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	541	PRO	0	0.019	-0.007	23.278	0.020	0.020	0.000	0.000	0.000	0.000
297	A	542	LYS	1	0.929	0.959	26.029	0.207	0.207	0.000	0.000	0.000	0.000
298	A	543	LYS	1	0.883	0.953	26.540	0.242	0.242	0.000	0.000	0.000	0.000
299	A	544	THR	0	0.035	0.033	22.236	-0.024	-0.024	0.000	0.000	0.000	0.000
300	A	545	LEU	0	-0.018	0.001	22.559	0.030	0.030	0.000	0.000	0.000	0.000
301	A	546	VAL	0	0.027	0.014	21.765	-0.033	-0.033	0.000	0.000	0.000	0.000
302	A	547	LEU	0	-0.011	-0.019	19.298	0.034	0.034	0.000	0.000	0.000	0.000
303	A	548	ASN	0	0.010	0.003	20.653	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	549	ASN	0	0.036	0.002	18.515	0.000	0.000	0.000	0.000	0.000	0.000
305	A	550	ASN	0	-0.047	-0.022	20.144	0.009	0.009	0.000	0.000	0.000	0.000
306	A	551	GLY	0	0.023	0.013	22.660	0.014	0.014	0.000	0.000	0.000	0.000
307	A	552	LYS	1	0.904	0.966	24.250	0.141	0.141	0.000	0.000	0.000	0.000
308	A	553	TYR	0	0.031	0.018	24.654	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	554	ARG	1	0.839	0.921	26.079	0.203	0.203	0.000	0.000	0.000	0.000
310	A	555	THR	0	0.001	-0.012	26.431	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	556	TYR	0	0.003	0.007	26.773	0.020	0.020	0.000	0.000	0.000	0.000
312	A	557	ASN	0	-0.017	-0.032	28.402	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	558	LEU	0	0.027	-0.005	27.742	0.000	0.000	0.000	0.000	0.000	0.000
314	A	559	ARG	1	0.818	0.889	30.332	0.135	0.135	0.000	0.000	0.000	0.000
315	A	560	GLY	0	0.060	0.056	30.223	0.007	0.007	0.000	0.000	0.000	0.000
316	A	561	GLU	-1	-0.775	-0.821	31.239	-0.125	-0.125	0.000	0.000	0.000	0.000
317	A	562	ARG	1	0.956	0.972	31.523	0.145	0.145	0.000	0.000	0.000	0.000
318	A	563	VAL	0	-0.036	-0.022	31.686	0.010	0.010	0.000	0.000	0.000	0.000
319	A	564	LYS	1	0.931	0.949	32.690	0.134	0.134	0.000	0.000	0.000	0.000
320	A	565	ASP	-1	-0.896	-0.928	28.997	-0.219	-0.219	0.000	0.000	0.000	0.000
321	A	566	GLU	-1	-0.812	-0.882	29.149	-0.208	-0.208	0.000	0.000	0.000	0.000
322	A	567	LYS	1	0.839	0.919	25.213	0.235	0.235	0.000	0.000	0.000	0.000
323	A	568	PRO	0	0.038	0.041	23.214	0.018	0.018	0.000	0.000	0.000	0.000
324	A	569	GLN	0	-0.062	-0.071	20.944	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	570	LEU	0	0.042	0.004	18.206	0.038	0.038	0.000	0.000	0.000	0.000
326	A	571	SER	0	-0.023	-0.011	15.319	0.001	0.001	0.000	0.000	0.000	0.000
327	A	572	LEU	0	0.042	0.047	11.177	0.046	0.046	0.000	0.000	0.000	0.000

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